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 2j77_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 DPDAXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.822 176.094 -0.454 0.000 1.182 3 V CA 0.000 62.159 62.300 -0.234 0.000 1.235 3 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 4 K N 2.932 122.983 120.400 -0.582 0.000 2.664 4 K HA 0.525 4.829 4.320 -0.027 0.000 0.234 4 K C -1.061 175.165 176.600 -0.623 0.000 0.980 4 K CA -0.687 54.855 56.287 -1.241 0.000 0.996 4 K CB 2.340 33.776 32.500 -1.774 0.000 1.190 4 K HN 0.717 nan 8.250 nan 0.000 0.479 5 K N 2.192 122.468 120.400 -0.207 0.000 2.172 5 K HA 0.374 4.678 4.320 -0.027 0.000 0.276 5 K C -0.462 176.329 176.600 0.319 0.000 1.013 5 K CA -0.578 55.789 56.287 0.135 0.000 0.913 5 K CB 0.827 33.391 32.500 0.106 0.000 1.055 5 K HN 0.197 nan 8.250 nan 0.000 0.461 6 F N 2.365 122.415 119.950 0.166 0.000 2.378 6 F HA 0.296 4.802 4.527 -0.034 0.000 0.325 6 F C -1.586 174.250 175.800 0.061 0.000 1.097 6 F CA -2.215 55.810 58.000 0.043 0.000 1.079 6 F CB 0.217 38.995 39.000 -0.369 0.000 1.240 6 F HN 0.352 nan 8.300 nan 0.000 0.519 7 P HA -0.112 nan 4.420 nan 0.000 0.268 7 P C -0.699 176.729 177.300 0.213 0.000 1.189 7 P CA 0.122 63.322 63.100 0.167 0.000 0.771 7 P CB 0.333 32.129 31.700 0.160 0.000 0.822 8 E N 1.244 121.534 120.200 0.150 0.000 2.406 8 E HA 0.196 4.530 4.350 -0.027 0.000 0.258 8 E C 1.097 177.783 176.600 0.143 0.000 1.043 8 E CA 0.899 57.381 56.400 0.138 0.000 0.929 8 E CB -0.644 29.113 29.700 0.095 0.000 0.969 8 E HN 0.737 nan 8.360 nan 0.000 0.462 9 G N 4.164 113.059 108.800 0.159 0.000 2.175 9 G HA2 -0.318 3.626 3.960 -0.027 0.000 0.244 9 G HA3 -0.318 3.626 3.960 -0.027 0.000 0.244 9 G C 0.058 175.030 174.900 0.120 0.000 0.982 9 G CA -0.110 45.067 45.100 0.129 0.000 0.641 9 G HN 0.606 nan 8.290 nan 0.000 0.527 10 F N 0.901 120.851 119.950 0.000 0.000 2.623 10 F HA 0.445 4.958 4.527 -0.024 0.000 0.383 10 F C 0.676 176.319 175.800 -0.261 0.000 1.077 10 F CA -0.314 57.602 58.000 -0.141 0.000 1.268 10 F CB 0.448 39.352 39.000 -0.159 0.000 1.053 10 F HN 0.137 nan 8.300 nan 0.000 0.571 11 L N 7.785 128.508 121.223 -0.833 0.000 2.265 11 L HA 0.318 4.641 4.340 -0.027 0.000 0.288 11 L C -1.573 174.836 176.870 -0.768 0.000 1.058 11 L CA -0.259 54.248 54.840 -0.554 0.000 0.809 11 L CB 0.356 42.206 42.059 -0.349 0.000 1.179 11 L HN 0.568 nan 8.230 nan 0.000 0.429 12 W N 4.559 125.720 121.300 -0.232 0.000 2.429 12 W HA 0.719 5.367 4.660 -0.020 0.000 0.314 12 W C 0.481 176.829 176.519 -0.286 0.000 1.062 12 W CA -0.466 56.783 57.345 -0.161 0.000 1.211 12 W CB 1.821 31.221 29.460 -0.101 0.000 1.305 12 W HN 0.723 nan 8.180 nan 0.000 0.476 13 G N 1.024 109.668 108.800 -0.259 0.000 2.730 13 G HA2 0.747 4.691 3.960 -0.027 0.000 0.289 13 G HA3 0.747 4.691 3.960 -0.027 0.000 0.289 13 G C -1.229 173.721 174.900 0.084 0.000 1.341 13 G CA -0.972 43.861 45.100 -0.445 0.000 0.932 13 G HN 0.563 nan 8.290 nan 0.000 0.481 14 V N -2.694 117.389 119.914 0.281 0.000 2.960 14 V HA 0.952 5.055 4.120 -0.027 0.000 0.315 14 V C 0.058 176.441 176.094 0.481 0.000 1.087 14 V CA -1.003 61.484 62.300 0.312 0.000 0.982 14 V CB 1.334 33.276 31.823 0.199 0.000 1.039 14 V HN 1.551 nan 8.190 nan 0.000 0.437 15 A N 2.117 125.109 122.820 0.287 0.000 2.371 15 A HA 0.980 5.284 4.320 -0.027 0.000 0.311 15 A C -0.042 177.473 177.584 -0.116 0.000 1.068 15 A CA 0.057 52.223 52.037 0.215 0.000 0.744 15 A CB 1.699 20.924 19.000 0.374 0.000 1.239 15 A HN 1.723 nan 8.150 nan 0.000 0.435 16 T N -1.478 113.043 114.554 -0.055 0.000 2.804 16 T HA 0.900 5.234 4.350 -0.027 0.000 0.290 16 T C -0.384 174.311 174.700 -0.008 0.000 1.099 16 T CA -0.190 61.760 62.100 -0.251 0.000 1.011 16 T CB 1.656 70.459 68.868 -0.109 0.000 1.291 16 T HN 2.104 nan 8.240 nan 0.000 0.523 17 A N 0.503 123.286 122.820 -0.061 0.000 2.475 17 A HA 0.714 5.018 4.320 -0.027 0.000 0.301 17 A C 1.194 178.768 177.584 -0.017 0.000 1.059 17 A CA -0.115 51.809 52.037 -0.188 0.000 0.710 17 A CB 1.400 19.976 19.000 -0.707 0.000 1.288 17 A HN 1.480 nan 8.150 nan 0.000 0.408 18 S N 1.348 117.123 115.700 0.125 0.000 2.377 18 S HA -0.322 4.131 4.470 -0.027 0.000 0.224 18 S C 1.714 176.436 174.600 0.203 0.000 1.042 18 S CA 2.248 60.610 58.200 0.270 0.000 1.086 18 S CB -1.017 62.426 63.200 0.405 0.000 0.995 18 S HN 1.037 nan 8.310 nan 0.000 0.428 19 Y N 2.764 123.126 120.300 0.103 0.000 2.274 19 Y HA -0.075 4.458 4.550 -0.027 0.000 0.290 19 Y C 2.715 178.544 175.900 -0.118 0.000 1.145 19 Y CA 1.817 59.945 58.100 0.047 0.000 1.203 19 Y CB -0.489 38.066 38.460 0.160 0.000 0.984 19 Y HN 0.398 nan 8.280 nan 0.000 0.533 20 Q N -0.404 119.281 119.800 -0.192 0.000 2.291 20 Q HA -0.090 4.233 4.340 -0.027 0.000 0.205 20 Q C 1.933 177.859 176.000 -0.122 0.000 0.970 20 Q CA 1.811 57.443 55.803 -0.286 0.000 0.876 20 Q CB -0.019 28.484 28.738 -0.391 0.000 0.935 20 Q HN 0.778 nan 8.270 nan 0.000 0.455 21 I N -4.302 116.225 120.570 -0.073 0.000 4.338 21 I HA 0.141 4.295 4.170 -0.027 0.000 0.315 21 I C 1.547 177.721 176.117 0.094 0.000 1.262 21 I CA 0.048 61.356 61.300 0.013 0.000 1.298 21 I CB 0.209 38.183 38.000 -0.043 0.000 1.257 21 I HN -0.135 nan 8.210 nan 0.000 0.444 22 E N 2.362 122.618 120.200 0.094 0.000 2.112 22 E HA 0.175 4.509 4.350 -0.027 0.000 0.190 22 E C 1.388 178.039 176.600 0.085 0.000 0.979 22 E CA 0.772 57.295 56.400 0.205 0.000 0.814 22 E CB -0.151 29.686 29.700 0.228 0.000 0.762 22 E HN 0.640 nan 8.360 nan 0.000 0.460 23 G N 0.925 109.680 108.800 -0.075 0.000 2.740 23 G HA2 -0.344 3.599 3.960 -0.027 0.000 0.250 23 G HA3 -0.344 3.599 3.960 -0.027 0.000 0.250 23 G C 0.124 174.921 174.900 -0.172 0.000 1.358 23 G CA -0.079 44.949 45.100 -0.120 0.000 0.897 23 G HN 0.296 nan 8.290 nan 0.000 0.567 24 S N -0.387 115.207 115.700 -0.176 0.000 3.477 24 S HA -0.166 4.287 4.470 -0.027 0.000 0.371 24 S C -0.435 173.938 174.600 -0.378 0.000 0.965 24 S CA 1.357 59.372 58.200 -0.308 0.000 1.239 24 S CB -0.818 62.081 63.200 -0.501 0.000 0.918 24 S HN 0.987 nan 8.310 nan 0.000 0.498 25 P HA -0.026 nan 4.420 nan 0.000 0.221 25 P C 0.988 178.186 177.300 -0.171 0.000 1.150 25 P CA 0.891 63.932 63.100 -0.098 0.000 0.800 25 P CB 0.049 31.819 31.700 0.117 0.000 0.787 26 L N -1.599 119.503 121.223 -0.202 0.000 2.640 26 L HA 0.303 4.627 4.340 -0.027 0.000 0.230 26 L C 1.218 177.983 176.870 -0.175 0.000 1.123 26 L CA -0.528 54.194 54.840 -0.197 0.000 0.900 26 L CB -0.321 41.613 42.059 -0.209 0.000 1.146 26 L HN -0.157 nan 8.230 nan 0.000 0.484 27 A N 0.009 122.678 122.820 -0.251 0.000 2.445 27 A HA 0.131 4.434 4.320 -0.027 0.000 0.242 27 A C 0.518 178.018 177.584 -0.140 0.000 1.075 27 A CA -0.036 51.871 52.037 -0.216 0.000 0.777 27 A CB 0.037 18.822 19.000 -0.359 0.000 1.013 27 A HN 0.508 nan 8.150 nan 0.000 0.493 28 D N 0.281 120.661 120.400 -0.033 0.000 2.772 28 D HA -0.190 4.434 4.640 -0.027 0.000 0.233 28 D C 0.945 177.262 176.300 0.028 0.000 1.143 28 D CA 2.339 56.359 54.000 0.033 0.000 0.700 28 D CB -1.510 39.360 40.800 0.117 0.000 1.076 28 D HN 1.975 nan 8.370 nan 0.000 0.430 29 G N -1.434 107.367 108.800 0.001 0.000 2.176 29 G HA2 -0.120 3.824 3.960 -0.027 0.000 0.253 29 G HA3 -0.120 3.824 3.960 -0.027 0.000 0.253 29 G C 0.513 175.416 174.900 0.005 0.000 0.979 29 G CA 0.610 45.715 45.100 0.009 0.000 0.641 29 G HN 1.252 nan 8.290 nan 0.000 0.530 30 A N 0.431 123.241 122.820 -0.016 0.000 2.477 30 A HA 0.648 4.951 4.320 -0.027 0.000 0.246 30 A C 1.202 178.765 177.584 -0.034 0.000 1.078 30 A CA 0.993 53.025 52.037 -0.009 0.000 0.770 30 A CB 0.388 19.364 19.000 -0.039 0.000 1.011 30 A HN 1.784 nan 8.150 nan 0.000 0.494 31 G N 1.415 110.209 108.800 -0.010 0.000 2.503 31 G HA2 0.470 4.414 3.960 -0.027 0.000 0.257 31 G HA3 0.470 4.414 3.960 -0.027 0.000 0.257 31 G C 0.255 175.127 174.900 -0.047 0.000 1.214 31 G CA -0.796 44.285 45.100 -0.032 0.000 0.839 31 G HN 0.762 nan 8.290 nan 0.000 0.559 32 M N 1.090 120.640 119.600 -0.084 0.000 2.252 32 M HA 0.151 4.615 4.480 -0.027 0.000 0.333 32 M C 1.054 177.387 176.300 0.055 0.000 1.111 32 M CA 0.142 55.374 55.300 -0.114 0.000 1.140 32 M CB 0.773 33.251 32.600 -0.204 0.000 1.538 32 M HN 0.652 nan 8.290 nan 0.000 0.448 33 S N 2.364 118.136 115.700 0.121 0.000 2.745 33 S HA 0.473 4.927 4.470 -0.027 0.000 0.292 33 S C 0.881 175.619 174.600 0.230 0.000 1.133 33 S CA -0.999 57.314 58.200 0.188 0.000 0.998 33 S CB 0.790 64.127 63.200 0.229 0.000 1.087 33 S HN 0.785 nan 8.310 nan 0.000 0.551 34 I N -2.989 117.716 120.570 0.225 0.000 2.614 34 I HA 0.117 4.270 4.170 -0.027 0.000 0.258 34 I C 1.549 177.682 176.117 0.027 0.000 1.189 34 I CA 0.672 62.076 61.300 0.173 0.000 1.462 34 I CB -0.343 37.700 38.000 0.072 0.000 1.092 34 I HN 0.620 nan 8.210 nan 0.000 0.442 35 W N 1.038 122.336 121.300 -0.003 0.000 2.523 35 W HA -0.032 4.613 4.660 -0.026 0.000 0.278 35 W C 2.674 179.137 176.519 -0.094 0.000 1.236 35 W CA 1.398 58.654 57.345 -0.148 0.000 1.306 35 W CB -0.281 28.852 29.460 -0.545 0.000 1.101 35 W HN 0.275 nan 8.180 nan 0.000 0.577 36 H N -0.099 119.024 119.070 0.089 0.000 2.293 36 H HA -0.194 4.345 4.556 -0.027 0.000 0.300 36 H C 2.395 177.868 175.328 0.241 0.000 1.082 36 H CA 3.110 59.330 56.048 0.286 0.000 1.308 36 H CB -0.309 29.570 29.762 0.195 0.000 1.375 36 H HN -0.012 nan 8.280 nan 0.000 0.495 37 T N -2.169 112.465 114.554 0.133 0.000 2.857 37 T HA -0.178 4.156 4.350 -0.027 0.000 0.266 37 T C 1.991 176.718 174.700 0.046 0.000 1.048 37 T CA 1.111 63.199 62.100 -0.021 0.000 1.139 37 T CB -0.821 67.902 68.868 -0.243 0.000 0.874 37 T HN 0.332 nan 8.240 nan 0.000 0.455 38 F N 3.237 123.135 119.950 -0.087 0.000 2.146 38 F HA -0.053 4.458 4.527 -0.027 0.000 0.298 38 F C 2.659 178.423 175.800 -0.061 0.000 1.096 38 F CA 1.604 59.505 58.000 -0.165 0.000 1.275 38 F CB -0.366 38.350 39.000 -0.473 0.000 1.008 38 F HN 0.324 nan 8.300 nan 0.000 0.480 39 S N -1.576 114.206 115.700 0.137 0.000 2.428 39 S HA -0.157 4.297 4.470 -0.027 0.000 0.230 39 S C 1.660 176.175 174.600 -0.141 0.000 1.014 39 S CA 0.934 59.189 58.200 0.092 0.000 0.957 39 S CB -0.949 62.454 63.200 0.338 0.000 0.784 39 S HN 0.528 nan 8.310 nan 0.000 0.499 40 H N 1.488 120.479 119.070 -0.131 0.000 2.547 40 H HA 0.215 4.754 4.556 -0.027 0.000 0.274 40 H C -0.241 175.001 175.328 -0.145 0.000 1.024 40 H CA 0.527 56.476 56.048 -0.165 0.000 1.155 40 H CB -0.063 29.538 29.762 -0.268 0.000 1.344 40 H HN 0.369 nan 8.280 nan 0.000 0.598 41 T N 3.448 117.940 114.554 -0.103 0.000 2.749 41 T HA 0.227 4.561 4.350 -0.027 0.000 0.287 41 T C -2.344 172.258 174.700 -0.163 0.000 0.970 41 T CA -1.485 60.532 62.100 -0.138 0.000 0.980 41 T CB 1.870 70.616 68.868 -0.203 0.000 0.924 41 T HN 0.084 nan 8.240 nan 0.000 0.456 42 P HA 0.323 nan 4.420 nan 0.000 0.271 42 P C 1.060 178.300 177.300 -0.100 0.000 1.216 42 P CA 0.500 63.549 63.100 -0.085 0.000 0.776 42 P CB 0.501 32.171 31.700 -0.050 0.000 0.881 43 G N 2.541 111.291 108.800 -0.084 0.000 2.195 43 G HA2 -0.267 3.676 3.960 -0.027 0.000 0.246 43 G HA3 -0.267 3.676 3.960 -0.027 0.000 0.246 43 G C 1.158 175.998 174.900 -0.099 0.000 0.984 43 G CA 0.050 45.108 45.100 -0.070 0.000 0.633 43 G HN 0.478 nan 8.290 nan 0.000 0.525 44 N N -0.332 118.246 118.700 -0.203 0.000 2.336 44 N HA 0.205 4.929 4.740 -0.027 0.000 0.177 44 N C 0.744 176.215 175.510 -0.066 0.000 1.018 44 N CA 1.379 54.235 53.050 -0.324 0.000 0.878 44 N CB 0.342 38.216 38.487 -1.022 0.000 0.997 44 N HN 0.420 nan 8.380 nan 0.000 0.433 45 V N 1.190 121.109 119.914 0.008 0.000 2.680 45 V HA 0.240 4.344 4.120 -0.027 0.000 0.309 45 V C 0.281 176.434 176.094 0.098 0.000 1.052 45 V CA -1.182 61.214 62.300 0.159 0.000 0.908 45 V CB 2.591 34.601 31.823 0.312 0.000 1.001 45 V HN -0.054 nan 8.190 nan 0.000 0.431 46 K N 3.263 123.718 120.400 0.092 0.000 2.524 46 K HA 0.013 4.316 4.320 -0.027 0.000 0.279 46 K C 0.600 177.238 176.600 0.064 0.000 0.993 46 K CA 0.494 56.817 56.287 0.060 0.000 1.030 46 K CB -0.013 32.511 32.500 0.039 0.000 0.891 46 K HN 0.798 nan 8.250 nan 0.000 0.488 47 N N 1.526 120.256 118.700 0.049 0.000 2.708 47 N HA -0.210 4.514 4.740 -0.027 0.000 0.251 47 N C 0.501 176.041 175.510 0.048 0.000 1.123 47 N CA 1.252 54.331 53.050 0.049 0.000 0.739 47 N CB -1.638 36.886 38.487 0.062 0.000 1.113 47 N HN 1.024 nan 8.380 nan 0.000 0.561 48 G N -0.285 108.539 108.800 0.040 0.000 2.258 48 G HA2 -0.321 3.622 3.960 -0.027 0.000 0.274 48 G HA3 -0.321 3.622 3.960 -0.027 0.000 0.274 48 G C -0.226 174.695 174.900 0.035 0.000 1.021 48 G CA 0.627 45.737 45.100 0.017 0.000 0.798 48 G HN 0.550 nan 8.290 nan 0.000 0.507 49 D N 0.379 120.851 120.400 0.121 0.000 2.362 49 D HA 0.544 5.168 4.640 -0.027 0.000 0.242 49 D C 1.101 177.503 176.300 0.170 0.000 1.132 49 D CA 1.229 55.354 54.000 0.209 0.000 0.907 49 D CB 1.301 42.291 40.800 0.316 0.000 1.195 49 D HN 0.581 nan 8.370 nan 0.000 0.429 50 T N -3.178 111.376 114.554 0.001 0.000 2.812 50 T HA 0.577 4.911 4.350 -0.027 0.000 0.294 50 T C 0.683 175.034 174.700 -0.581 0.000 1.159 50 T CA -0.971 60.952 62.100 -0.294 0.000 1.008 50 T CB 1.494 70.126 68.868 -0.393 0.000 1.289 50 T HN 0.188 nan 8.240 nan 0.000 0.514 51 G N -0.110 108.237 108.800 -0.755 0.000 3.440 51 G HA2 0.210 4.154 3.960 -0.027 0.000 0.263 51 G HA3 0.210 4.154 3.960 -0.027 0.000 0.263 51 G C 0.458 175.087 174.900 -0.453 0.000 1.236 51 G CA -0.249 44.269 45.100 -0.970 0.000 0.927 51 G HN 0.726 nan 8.290 nan 0.000 0.530 52 D N 0.266 120.572 120.400 -0.157 0.000 2.123 52 D HA -0.119 4.505 4.640 -0.027 0.000 0.196 52 D C 2.450 178.704 176.300 -0.076 0.000 0.992 52 D CA 1.106 55.096 54.000 -0.017 0.000 0.833 52 D CB 0.301 41.136 40.800 0.057 0.000 0.954 52 D HN 0.287 nan 8.370 nan 0.000 0.455 53 V N -0.506 119.344 119.914 -0.107 0.000 2.743 53 V HA 0.376 4.479 4.120 -0.027 0.000 0.237 53 V C 1.406 177.442 176.094 -0.097 0.000 1.113 53 V CA 0.653 62.895 62.300 -0.097 0.000 1.141 53 V CB -0.380 31.374 31.823 -0.114 0.000 0.873 53 V HN 0.335 nan 8.190 nan 0.000 0.486 54 A N 0.095 122.829 122.820 -0.144 0.000 5.295 54 A HA -0.363 3.941 4.320 -0.027 0.000 0.313 54 A C 1.344 178.942 177.584 0.023 0.000 1.912 54 A CA 1.736 53.754 52.037 -0.032 0.000 0.714 54 A CB -2.059 16.927 19.000 -0.022 0.000 1.319 54 A HN 0.689 nan 8.150 nan 0.000 0.375 55 C N -0.074 119.307 119.300 0.134 0.000 2.855 55 C HA 0.487 4.931 4.460 -0.027 0.000 0.279 55 C C 1.020 176.093 174.990 0.139 0.000 1.270 55 C CA 0.974 60.098 59.018 0.176 0.000 1.702 55 C CB -0.772 27.071 27.740 0.172 0.000 1.949 55 C HN 1.104 nan 8.230 nan 0.000 0.618 56 D N 0.479 120.949 120.400 0.116 0.000 2.882 56 D HA -0.277 4.346 4.640 -0.027 0.000 0.229 56 D C 0.699 177.113 176.300 0.191 0.000 1.167 56 D CA 1.182 55.254 54.000 0.121 0.000 0.759 56 D CB -1.649 39.194 40.800 0.073 0.000 1.088 56 D HN 0.757 nan 8.370 nan 0.000 0.425 57 H N -1.527 117.636 119.070 0.156 0.000 2.489 57 H HA -0.171 4.368 4.556 -0.028 0.000 0.295 57 H C 1.724 177.280 175.328 0.380 0.000 1.082 57 H CA 2.115 58.301 56.048 0.230 0.000 1.295 57 H CB -0.215 29.677 29.762 0.216 0.000 1.380 57 H HN 0.464 nan 8.280 nan 0.000 0.548 58 Y N 0.652 121.067 120.300 0.192 0.000 2.207 58 Y HA -0.248 4.286 4.550 -0.027 0.000 0.287 58 Y C 1.732 177.769 175.900 0.227 0.000 1.156 58 Y CA 2.066 60.193 58.100 0.045 0.000 1.182 58 Y CB -0.081 38.260 38.460 -0.199 0.000 0.979 58 Y HN 0.376 nan 8.280 nan 0.000 0.521 59 N N -0.650 118.165 118.700 0.193 0.000 2.414 59 N HA 0.057 4.781 4.740 -0.027 0.000 0.177 59 N C 0.677 176.187 175.510 -0.000 0.000 1.062 59 N CA 0.500 53.616 53.050 0.109 0.000 0.890 59 N CB 0.084 38.620 38.487 0.082 0.000 1.070 59 N HN 0.338 nan 8.380 nan 0.000 0.454 60 R N 1.219 121.699 120.500 -0.033 0.000 2.694 60 R HA 0.147 4.471 4.340 -0.027 0.000 0.334 60 R C 1.383 177.521 176.300 -0.269 0.000 1.143 60 R CA -0.339 55.660 56.100 -0.169 0.000 1.073 60 R CB -0.141 30.118 30.300 -0.069 0.000 1.366 60 R HN 0.360 nan 8.270 nan 0.000 0.577 61 W N 0.670 121.729 121.300 -0.401 0.000 2.358 61 W HA -0.148 4.495 4.660 -0.028 0.000 0.303 61 W C 1.552 177.885 176.519 -0.311 0.000 1.208 61 W CA 1.343 58.287 57.345 -0.669 0.000 1.274 61 W CB -0.895 28.113 29.460 -0.753 0.000 1.138 61 W HN 0.076 nan 8.180 nan 0.000 0.515 62 K N 1.847 121.601 120.400 -1.077 0.000 2.009 62 K HA -0.268 4.036 4.320 -0.027 0.000 0.210 62 K C 1.923 178.278 176.600 -0.409 0.000 1.049 62 K CA 2.204 57.963 56.287 -0.880 0.000 0.929 62 K CB -1.542 30.252 32.500 -1.177 0.000 0.714 62 K HN 0.498 nan 8.250 nan 0.000 0.440 63 E N 0.503 120.489 120.200 -0.356 0.000 2.114 63 E HA -0.277 4.057 4.350 -0.027 0.000 0.199 63 E C 1.583 178.101 176.600 -0.137 0.000 1.008 63 E CA 1.750 58.028 56.400 -0.203 0.000 0.810 63 E CB -0.175 29.426 29.700 -0.164 0.000 0.739 63 E HN 0.600 nan 8.360 nan 0.000 0.456 64 D N 0.221 120.559 120.400 -0.103 0.000 2.144 64 D HA -0.123 4.501 4.640 -0.027 0.000 0.200 64 D C 2.082 178.324 176.300 -0.096 0.000 0.978 64 D CA 1.006 54.986 54.000 -0.034 0.000 0.833 64 D CB -0.129 40.763 40.800 0.152 0.000 0.961 64 D HN 0.364 nan 8.370 nan 0.000 0.470 65 I N 0.985 121.496 120.570 -0.098 0.000 2.353 65 I HA -0.175 3.979 4.170 -0.027 0.000 0.248 65 I C 2.152 178.210 176.117 -0.099 0.000 1.119 65 I CA 0.780 62.004 61.300 -0.126 0.000 1.417 65 I CB -0.186 37.786 38.000 -0.045 0.000 1.078 65 I HN -0.056 nan 8.210 nan 0.000 0.421 66 E N 1.245 121.386 120.200 -0.098 0.000 2.085 66 E HA -0.228 4.105 4.350 -0.027 0.000 0.194 66 E C 2.260 178.821 176.600 -0.065 0.000 0.994 66 E CA 1.398 57.750 56.400 -0.080 0.000 0.801 66 E CB -0.150 29.493 29.700 -0.095 0.000 0.743 66 E HN 0.498 nan 8.360 nan 0.000 0.453 67 I N 0.941 121.467 120.570 -0.073 0.000 2.208 67 I HA -0.287 3.867 4.170 -0.027 0.000 0.245 67 I C 2.360 178.443 176.117 -0.055 0.000 1.097 67 I CA 1.083 62.346 61.300 -0.061 0.000 1.363 67 I CB -0.354 37.604 38.000 -0.069 0.000 1.051 67 I HN 0.117 nan 8.210 nan 0.000 0.413 68 I N 0.544 121.067 120.570 -0.078 0.000 2.142 68 I HA -0.299 3.855 4.170 -0.027 0.000 0.240 68 I C 2.713 178.817 176.117 -0.023 0.000 1.078 68 I CA 1.554 62.819 61.300 -0.057 0.000 1.343 68 I CB -0.528 37.402 38.000 -0.116 0.000 1.046 68 I HN 0.306 nan 8.210 nan 0.000 0.405 69 E N 1.827 122.009 120.200 -0.030 0.000 2.204 69 E HA -0.241 4.092 4.350 -0.027 0.000 0.194 69 E C 2.201 178.795 176.600 -0.011 0.000 0.989 69 E CA 1.681 58.073 56.400 -0.013 0.000 0.824 69 E CB 0.129 29.819 29.700 -0.017 0.000 0.756 69 E HN 0.497 nan 8.360 nan 0.000 0.477 70 K N 0.675 121.067 120.400 -0.014 0.000 2.314 70 K HA 0.120 4.424 4.320 -0.027 0.000 0.198 70 K C 1.981 178.585 176.600 0.008 0.000 1.045 70 K CA 0.483 56.769 56.287 -0.002 0.000 0.988 70 K CB -0.354 32.146 32.500 0.001 0.000 0.783 70 K HN 0.136 nan 8.250 nan 0.000 0.484 71 L N -0.931 120.294 121.223 0.002 0.000 2.558 71 L HA 0.190 4.514 4.340 -0.027 0.000 0.225 71 L C 1.940 178.796 176.870 -0.024 0.000 1.128 71 L CA 0.730 55.573 54.840 0.005 0.000 0.868 71 L CB 0.178 42.249 42.059 0.019 0.000 1.006 71 L HN 0.593 nan 8.230 nan 0.000 0.454 72 G N -0.121 108.668 108.800 -0.020 0.000 2.253 72 G HA2 -0.287 3.657 3.960 -0.027 0.000 0.251 72 G HA3 -0.287 3.657 3.960 -0.027 0.000 0.251 72 G C 0.483 175.370 174.900 -0.021 0.000 0.998 72 G CA 0.148 45.227 45.100 -0.034 0.000 0.621 72 G HN 0.083 nan 8.290 nan 0.000 0.524 73 V N 1.074 120.989 119.914 0.002 0.000 2.726 73 V HA 0.289 4.392 4.120 -0.027 0.000 0.304 73 V C 1.920 178.059 176.094 0.076 0.000 1.115 73 V CA 2.504 64.841 62.300 0.062 0.000 1.264 73 V CB 0.579 32.492 31.823 0.150 0.000 0.867 73 V HN 0.948 nan 8.190 nan 0.000 0.498 74 K N 2.808 123.263 120.400 0.092 0.000 2.352 74 K HA 0.691 4.995 4.320 -0.027 0.000 0.194 74 K C 0.633 177.296 176.600 0.105 0.000 1.038 74 K CA 0.902 57.243 56.287 0.091 0.000 1.023 74 K CB 0.459 33.016 32.500 0.095 0.000 0.840 74 K HN 1.193 nan 8.250 nan 0.000 0.519 75 A N -0.122 122.751 122.820 0.088 0.000 2.414 75 A HA 0.662 4.966 4.320 -0.027 0.000 0.306 75 A C -1.775 176.019 177.584 0.350 0.000 1.054 75 A CA -0.626 51.511 52.037 0.167 0.000 0.724 75 A CB 1.038 20.015 19.000 -0.037 0.000 1.267 75 A HN 0.442 nan 8.150 nan 0.000 0.418 76 Y N 1.979 122.480 120.300 0.334 0.000 2.328 76 Y HA 0.549 5.082 4.550 -0.027 0.000 0.333 76 Y C 0.075 176.264 175.900 0.482 0.000 0.958 76 Y CA -1.084 57.242 58.100 0.377 0.000 1.167 76 Y CB 1.189 39.818 38.460 0.282 0.000 1.151 76 Y HN 0.725 nan 8.280 nan 0.000 0.470 77 R N 7.662 128.315 120.500 0.254 0.000 2.198 77 R HA 0.432 4.756 4.340 -0.027 0.000 0.339 77 R C -1.725 174.371 176.300 -0.341 0.000 1.020 77 R CA -0.295 55.721 56.100 -0.139 0.000 0.864 77 R CB 0.021 30.125 30.300 -0.327 0.000 1.105 77 R HN 0.597 nan 8.270 nan 0.000 0.463 78 F N 0.745 120.357 119.950 -0.563 0.000 2.599 78 F HA 0.582 5.092 4.527 -0.028 0.000 0.311 78 F C -0.788 174.889 175.800 -0.205 0.000 1.076 78 F CA -1.146 56.557 58.000 -0.495 0.000 0.937 78 F CB 1.371 39.919 39.000 -0.753 0.000 1.282 78 F HN 0.314 nan 8.300 nan 0.000 0.460 79 S N 2.037 117.751 115.700 0.023 0.000 2.651 79 S HA 0.764 5.218 4.470 -0.027 0.000 0.291 79 S C -0.750 173.905 174.600 0.092 0.000 1.141 79 S CA -0.753 57.455 58.200 0.014 0.000 1.027 79 S CB 1.369 64.645 63.200 0.127 0.000 1.043 79 S HN 0.715 nan 8.310 nan 0.000 0.530 80 I N 2.266 122.826 120.570 -0.016 0.000 2.353 80 I HA 0.249 4.403 4.170 -0.027 0.000 0.293 80 I C 0.497 176.752 176.117 0.230 0.000 0.992 80 I CA -0.459 60.739 61.300 -0.170 0.000 1.268 80 I CB 1.828 39.681 38.000 -0.244 0.000 1.387 80 I HN 0.787 nan 8.210 nan 0.000 0.478 81 S N 6.965 122.871 115.700 0.343 0.000 2.423 81 S HA -0.019 4.435 4.470 -0.027 0.000 0.302 81 S C 0.966 175.844 174.600 0.463 0.000 1.143 81 S CA -0.416 58.060 58.200 0.460 0.000 1.080 81 S CB 0.039 63.539 63.200 0.500 0.000 1.081 81 S HN 0.706 nan 8.310 nan 0.000 0.522 82 W N 7.299 128.701 121.300 0.170 0.000 2.290 82 W HA -0.101 4.542 4.660 -0.027 0.000 0.323 82 W C -1.366 175.106 176.519 -0.078 0.000 1.260 82 W CA 1.709 58.913 57.345 -0.234 0.000 1.266 82 W CB -1.779 27.420 29.460 -0.436 0.000 1.149 82 W HN 0.622 nan 8.180 nan 0.000 0.482 83 P HA -0.114 nan 4.420 nan 0.000 0.230 83 P C 1.488 178.892 177.300 0.174 0.000 1.158 83 P CA 1.475 64.655 63.100 0.133 0.000 0.769 83 P CB -0.297 31.449 31.700 0.076 0.000 0.807 84 R N -0.646 120.012 120.500 0.262 0.000 2.115 84 R HA 0.009 4.333 4.340 -0.027 0.000 0.226 84 R C 2.065 178.545 176.300 0.300 0.000 1.100 84 R CA 0.931 57.194 56.100 0.273 0.000 0.980 84 R CB -0.290 30.250 30.300 0.400 0.000 0.875 84 R HN 0.214 nan 8.270 nan 0.000 0.445 85 I N 0.211 120.991 120.570 0.349 0.000 2.429 85 I HA -0.012 4.142 4.170 -0.027 0.000 0.247 85 I C 0.842 177.108 176.117 0.249 0.000 1.099 85 I CA 0.954 62.456 61.300 0.336 0.000 1.422 85 I CB -0.259 37.993 38.000 0.420 0.000 1.112 85 I HN 0.014 nan 8.210 nan 0.000 0.430 86 L N 1.709 123.087 121.223 0.258 0.000 2.417 86 L HA 0.284 4.608 4.340 -0.027 0.000 0.259 86 L C -1.774 175.155 176.870 0.099 0.000 1.023 86 L CA -1.192 53.761 54.840 0.188 0.000 0.901 86 L CB 1.696 43.910 42.059 0.258 0.000 1.227 86 L HN -0.143 nan 8.230 nan 0.000 0.454 87 P HA -0.161 nan 4.420 nan 0.000 0.218 87 P C 0.561 177.834 177.300 -0.044 0.000 1.146 87 P CA 1.306 64.416 63.100 0.016 0.000 0.813 87 P CB 0.312 32.022 31.700 0.018 0.000 0.778 88 E N -2.032 118.131 120.200 -0.061 0.000 2.499 88 E HA 0.259 4.593 4.350 -0.027 0.000 0.199 88 E C 1.337 177.803 176.600 -0.223 0.000 1.016 88 E CA 0.294 56.618 56.400 -0.127 0.000 0.933 88 E CB -0.160 29.481 29.700 -0.098 0.000 1.050 88 E HN 0.114 nan 8.360 nan 0.000 0.462 89 G N 1.689 110.354 108.800 -0.225 0.000 2.708 89 G HA2 -0.364 3.579 3.960 -0.027 0.000 0.229 89 G HA3 -0.364 3.579 3.960 -0.027 0.000 0.229 89 G C 0.741 175.657 174.900 0.026 0.000 1.236 89 G CA 0.928 45.833 45.100 -0.324 0.000 0.749 89 G HN 0.448 nan 8.290 nan 0.000 0.515 90 T N -2.969 111.545 114.554 -0.065 0.000 2.864 90 T HA 0.854 5.187 4.350 -0.027 0.000 0.289 90 T C 1.175 175.883 174.700 0.014 0.000 1.082 90 T CA 0.835 62.955 62.100 0.033 0.000 1.009 90 T CB 1.942 70.797 68.868 -0.021 0.000 1.234 90 T HN 2.355 nan 8.240 nan 0.000 0.526 91 G N 0.946 109.769 108.800 0.039 0.000 2.848 91 G HA2 -0.145 3.798 3.960 -0.027 0.000 0.246 91 G HA3 -0.145 3.798 3.960 -0.027 0.000 0.246 91 G C 0.046 174.967 174.900 0.034 0.000 1.374 91 G CA -0.124 44.990 45.100 0.024 0.000 0.982 91 G HN 0.968 nan 8.290 nan 0.000 0.563 92 R N 0.088 120.604 120.500 0.027 0.000 2.449 92 R HA 0.495 4.818 4.340 -0.027 0.000 0.296 92 R C 0.642 176.975 176.300 0.055 0.000 1.047 92 R CA 0.479 56.599 56.100 0.034 0.000 1.018 92 R CB 0.289 30.604 30.300 0.025 0.000 0.962 92 R HN 1.063 nan 8.270 nan 0.000 0.428 93 V N 4.480 124.429 119.914 0.057 0.000 2.583 93 V HA 0.205 4.309 4.120 -0.027 0.000 0.287 93 V C 0.573 176.718 176.094 0.085 0.000 1.051 93 V CA -0.578 61.769 62.300 0.078 0.000 1.010 93 V CB 1.387 33.246 31.823 0.059 0.000 0.988 93 V HN 0.851 nan 8.190 nan 0.000 0.478 94 N N 3.258 122.027 118.700 0.116 0.000 2.462 94 N HA 0.153 4.877 4.740 -0.027 0.000 0.242 94 N C 0.714 176.308 175.510 0.140 0.000 1.010 94 N CA -0.288 52.833 53.050 0.117 0.000 0.939 94 N CB 1.479 40.041 38.487 0.124 0.000 1.127 94 N HN 0.638 nan 8.380 nan 0.000 0.509 95 Q N 3.665 123.533 119.800 0.114 0.000 2.096 95 Q HA -0.109 4.215 4.340 -0.027 0.000 0.204 95 Q C 0.926 177.014 176.000 0.147 0.000 0.982 95 Q CA 1.935 57.809 55.803 0.119 0.000 0.850 95 Q CB 0.100 28.891 28.738 0.088 0.000 0.901 95 Q HN 0.643 nan 8.270 nan 0.000 0.422 96 K N -1.164 119.319 120.400 0.138 0.000 2.211 96 K HA -0.031 4.272 4.320 -0.027 0.000 0.203 96 K C 1.905 178.633 176.600 0.214 0.000 1.050 96 K CA 0.991 57.370 56.287 0.153 0.000 0.945 96 K CB -0.368 32.208 32.500 0.127 0.000 0.732 96 K HN 0.396 nan 8.250 nan 0.000 0.451 97 G N 1.083 110.031 108.800 0.246 0.000 2.402 97 G HA2 -0.203 3.741 3.960 -0.027 0.000 0.216 97 G HA3 -0.203 3.741 3.960 -0.027 0.000 0.216 97 G C 1.433 176.619 174.900 0.477 0.000 1.162 97 G CA 0.388 45.703 45.100 0.359 0.000 0.777 97 G HN 0.085 nan 8.290 nan 0.000 0.539 98 L N 0.480 121.945 121.223 0.403 0.000 2.012 98 L HA -0.100 4.223 4.340 -0.027 0.000 0.210 98 L C 2.585 179.684 176.870 0.382 0.000 1.073 98 L CA 1.359 56.483 54.840 0.473 0.000 0.748 98 L CB -0.405 41.834 42.059 0.300 0.000 0.891 98 L HN 0.122 nan 8.230 nan 0.000 0.431 99 D N -0.410 120.134 120.400 0.240 0.000 2.123 99 D HA -0.228 4.396 4.640 -0.027 0.000 0.196 99 D C 1.841 178.161 176.300 0.033 0.000 0.992 99 D CA 1.172 55.251 54.000 0.131 0.000 0.833 99 D CB -0.238 40.625 40.800 0.105 0.000 0.954 99 D HN 0.196 nan 8.370 nan 0.000 0.455 100 F N 0.695 120.572 119.950 -0.122 0.000 2.046 100 F HA -0.268 4.243 4.527 -0.027 0.000 0.297 100 F C 2.063 177.540 175.800 -0.538 0.000 1.123 100 F CA 1.477 59.230 58.000 -0.411 0.000 1.199 100 F CB -0.712 38.025 39.000 -0.438 0.000 0.972 100 F HN -0.052 nan 8.300 nan 0.000 0.474 101 Y N 0.336 120.474 120.300 -0.270 0.000 2.293 101 Y HA -0.146 4.387 4.550 -0.028 0.000 0.291 101 Y C 2.421 177.994 175.900 -0.544 0.000 1.137 101 Y CA 1.277 59.079 58.100 -0.495 0.000 1.202 101 Y CB -1.117 37.189 38.460 -0.256 0.000 0.990 101 Y HN 0.121 nan 8.280 nan 0.000 0.537 102 N N 0.320 118.900 118.700 -0.200 0.000 2.166 102 N HA -0.138 4.586 4.740 -0.027 0.000 0.186 102 N C 1.803 177.187 175.510 -0.210 0.000 1.019 102 N CA 1.074 54.048 53.050 -0.127 0.000 0.856 102 N CB -0.225 38.329 38.487 0.111 0.000 0.993 102 N HN 0.383 nan 8.380 nan 0.000 0.426 103 R N 0.419 120.702 120.500 -0.361 0.000 2.081 103 R HA 0.017 4.341 4.340 -0.027 0.000 0.235 103 R C 2.228 178.181 176.300 -0.579 0.000 1.131 103 R CA 0.834 56.660 56.100 -0.457 0.000 0.960 103 R CB -0.266 29.599 30.300 -0.726 0.000 0.856 103 R HN 0.271 nan 8.270 nan 0.000 0.436 104 I N 0.493 120.565 120.570 -0.829 0.000 2.315 104 I HA -0.256 3.897 4.170 -0.027 0.000 0.248 104 I C 2.236 178.161 176.117 -0.319 0.000 1.117 104 I CA 1.301 62.199 61.300 -0.670 0.000 1.404 104 I CB -0.172 37.317 38.000 -0.850 0.000 1.071 104 I HN 0.143 nan 8.210 nan 0.000 0.419 105 I N 0.514 120.925 120.570 -0.264 0.000 2.233 105 I HA -0.268 3.886 4.170 -0.027 0.000 0.243 105 I C 2.101 178.198 176.117 -0.035 0.000 1.093 105 I CA 1.269 62.510 61.300 -0.099 0.000 1.380 105 I CB -0.404 37.537 38.000 -0.099 0.000 1.067 105 I HN 0.171 nan 8.210 nan 0.000 0.413 106 D N 0.495 120.868 120.400 -0.045 0.000 2.123 106 D HA -0.159 4.464 4.640 -0.027 0.000 0.196 106 D C 2.200 178.518 176.300 0.030 0.000 0.992 106 D CA 1.662 55.666 54.000 0.006 0.000 0.833 106 D CB -0.402 40.402 40.800 0.008 0.000 0.954 106 D HN 0.278 nan 8.370 nan 0.000 0.455 107 T N 1.161 115.738 114.554 0.038 0.000 2.708 107 T HA -0.072 4.262 4.350 -0.027 0.000 0.266 107 T C 2.287 177.025 174.700 0.064 0.000 1.037 107 T CA 0.535 62.687 62.100 0.086 0.000 1.146 107 T CB -0.345 68.650 68.868 0.211 0.000 0.865 107 T HN 0.101 nan 8.240 nan 0.000 0.435 108 L N 0.174 121.430 121.223 0.056 0.000 1.990 108 L HA -0.137 4.187 4.340 -0.027 0.000 0.213 108 L C 2.463 179.380 176.870 0.079 0.000 1.072 108 L CA 1.064 55.952 54.840 0.080 0.000 0.755 108 L CB -0.631 41.502 42.059 0.123 0.000 0.889 108 L HN 0.191 nan 8.230 nan 0.000 0.432 109 L N -0.213 121.052 121.223 0.070 0.000 2.012 109 L HA -0.245 4.079 4.340 -0.027 0.000 0.210 109 L C 2.548 179.451 176.870 0.055 0.000 1.073 109 L CA 1.700 56.579 54.840 0.066 0.000 0.748 109 L CB -0.723 41.372 42.059 0.061 0.000 0.891 109 L HN 0.271 nan 8.230 nan 0.000 0.431 110 E N -0.002 120.227 120.200 0.049 0.000 2.086 110 E HA -0.280 4.053 4.350 -0.027 0.000 0.205 110 E C 1.428 178.049 176.600 0.036 0.000 1.027 110 E CA 1.756 58.181 56.400 0.041 0.000 0.830 110 E CB 0.016 29.741 29.700 0.041 0.000 0.751 110 E HN 0.424 nan 8.360 nan 0.000 0.456 111 K N -0.842 119.581 120.400 0.038 0.000 2.504 111 K HA 0.139 4.443 4.320 -0.027 0.000 0.199 111 K C 0.640 177.264 176.600 0.041 0.000 1.028 111 K CA 0.413 56.719 56.287 0.032 0.000 1.164 111 K CB 0.582 33.096 32.500 0.022 0.000 0.877 111 K HN 0.314 nan 8.250 nan 0.000 0.508 112 G N 2.317 111.147 108.800 0.050 0.000 2.249 112 G HA2 -0.267 3.676 3.960 -0.027 0.000 0.273 112 G HA3 -0.267 3.676 3.960 -0.027 0.000 0.273 112 G C -0.005 174.940 174.900 0.075 0.000 1.036 112 G CA 0.050 45.186 45.100 0.059 0.000 0.824 112 G HN 0.348 nan 8.290 nan 0.000 0.504 113 I N 0.890 121.515 120.570 0.091 0.000 2.336 113 I HA 0.274 4.428 4.170 -0.027 0.000 0.292 113 I C 0.621 176.835 176.117 0.163 0.000 0.991 113 I CA -0.682 60.693 61.300 0.126 0.000 1.227 113 I CB 1.601 39.680 38.000 0.132 0.000 1.366 113 I HN -0.012 nan 8.210 nan 0.000 0.466 114 T N 7.847 122.514 114.554 0.187 0.000 2.752 114 T HA 0.197 4.530 4.350 -0.027 0.000 0.295 114 T C -2.337 172.550 174.700 0.313 0.000 0.923 114 T CA -1.007 61.226 62.100 0.221 0.000 1.112 114 T CB 0.231 69.247 68.868 0.246 0.000 0.884 114 T HN 0.376 nan 8.240 nan 0.000 0.525 115 P HA 0.305 nan 4.420 nan 0.000 0.282 115 P C -0.950 176.365 177.300 0.025 0.000 1.274 115 P CA -0.541 62.700 63.100 0.234 0.000 0.770 115 P CB 0.264 32.089 31.700 0.207 0.000 0.867 116 F N 3.099 122.940 119.950 -0.182 0.000 2.361 116 F HA 0.191 4.702 4.527 -0.026 0.000 0.364 116 F C 0.442 175.853 175.800 -0.650 0.000 1.120 116 F CA -0.618 57.147 58.000 -0.390 0.000 1.102 116 F CB 1.164 39.926 39.000 -0.397 0.000 1.183 116 F HN 0.033 nan 8.300 nan 0.000 0.476 117 V N 3.752 123.225 119.914 -0.735 0.000 2.364 117 V HA 0.210 4.313 4.120 -0.027 0.000 0.272 117 V C 0.128 175.991 176.094 -0.385 0.000 1.036 117 V CA -0.635 61.144 62.300 -0.869 0.000 0.880 117 V CB 1.106 32.247 31.823 -1.136 0.000 0.991 117 V HN 0.678 nan 8.190 nan 0.000 0.460 118 T N 6.957 121.335 114.554 -0.294 0.000 2.737 118 T HA 0.325 4.659 4.350 -0.027 0.000 0.296 118 T C 1.453 176.192 174.700 0.065 0.000 0.922 118 T CA -0.075 62.001 62.100 -0.042 0.000 1.079 118 T CB 0.690 69.579 68.868 0.035 0.000 0.892 118 T HN 0.418 nan 8.240 nan 0.000 0.514 119 I N 1.646 122.329 120.570 0.188 0.000 2.252 119 I HA -0.066 4.087 4.170 -0.027 0.000 0.245 119 I C 0.484 176.909 176.117 0.512 0.000 1.102 119 I CA 1.210 62.644 61.300 0.223 0.000 1.385 119 I CB 0.075 38.122 38.000 0.079 0.000 1.064 119 I HN 0.561 nan 8.210 nan 0.000 0.414 120 Y N 0.030 120.595 120.300 0.442 0.000 2.332 120 Y HA 0.337 4.871 4.550 -0.027 0.000 0.326 120 Y C -0.300 175.837 175.900 0.396 0.000 0.978 120 Y CA -0.929 57.510 58.100 0.564 0.000 1.205 120 Y CB 0.629 39.514 38.460 0.708 0.000 1.131 120 Y HN 0.026 nan 8.280 nan 0.000 0.462 121 H N 6.209 125.172 119.070 -0.178 0.000 2.591 121 H HA 0.210 4.749 4.556 -0.028 0.000 0.241 121 H C -0.829 174.264 175.328 -0.392 0.000 1.292 121 H CA -0.124 55.716 56.048 -0.347 0.000 1.022 121 H CB 0.057 29.686 29.762 -0.221 0.000 1.875 121 H HN 0.845 nan 8.280 nan 0.000 0.570 122 W N -0.152 120.607 121.300 -0.903 0.000 1.124 122 W HA -0.205 4.439 4.660 -0.027 0.000 0.238 122 W C -0.427 176.106 176.519 0.023 0.000 0.984 122 W CA 0.594 57.654 57.345 -0.474 0.000 0.381 122 W CB -2.074 27.204 29.460 -0.302 0.000 1.990 122 W HN 0.555 nan 8.180 nan 0.000 1.123 123 D N 1.346 121.892 120.400 0.245 0.000 2.767 123 D HA 0.400 5.024 4.640 -0.027 0.000 0.241 123 D C 0.288 176.855 176.300 0.445 0.000 1.187 123 D CA -0.327 53.925 54.000 0.419 0.000 0.999 123 D CB -0.283 40.762 40.800 0.410 0.000 1.042 123 D HN 0.107 nan 8.370 nan 0.000 0.510 124 L N 1.241 122.785 121.223 0.535 0.000 2.485 124 L HA 0.236 4.559 4.340 -0.027 0.000 0.275 124 L C -2.346 174.526 176.870 0.004 0.000 1.207 124 L CA -1.170 53.877 54.840 0.345 0.000 0.855 124 L CB 0.285 42.501 42.059 0.260 0.000 1.114 124 L HN 0.000 nan 8.230 nan 0.000 0.485 125 P HA -0.059 nan 4.420 nan 0.000 0.265 125 P C 0.095 177.284 177.300 -0.185 0.000 1.193 125 P CA 0.235 63.162 63.100 -0.289 0.000 0.765 125 P CB 0.252 31.603 31.700 -0.581 0.000 0.823 126 F N 4.587 124.435 119.950 -0.170 0.000 2.161 126 F HA -0.218 4.293 4.527 -0.027 0.000 0.300 126 F C 2.117 177.805 175.800 -0.187 0.000 1.089 126 F CA 1.961 59.881 58.000 -0.134 0.000 1.282 126 F CB -0.730 38.228 39.000 -0.069 0.000 1.010 126 F HN 0.364 nan 8.300 nan 0.000 0.485 127 A N 0.527 123.216 122.820 -0.219 0.000 1.948 127 A HA -0.202 4.101 4.320 -0.027 0.000 0.220 127 A C 2.282 179.566 177.584 -0.500 0.000 1.177 127 A CA 2.105 53.939 52.037 -0.338 0.000 0.636 127 A CB -1.161 17.678 19.000 -0.269 0.000 0.815 127 A HN 0.512 nan 8.150 nan 0.000 0.449 128 L N -1.652 119.222 121.223 -0.581 0.000 2.270 128 L HA -0.108 4.215 4.340 -0.027 0.000 0.210 128 L C 2.704 179.298 176.870 -0.460 0.000 1.104 128 L CA 1.151 55.562 54.840 -0.715 0.000 0.804 128 L CB -0.392 41.160 42.059 -0.845 0.000 0.937 128 L HN 0.397 nan 8.230 nan 0.000 0.450 129 Q N 0.916 120.462 119.800 -0.423 0.000 2.124 129 Q HA -0.150 4.174 4.340 -0.027 0.000 0.202 129 Q C 2.131 177.914 176.000 -0.362 0.000 0.977 129 Q CA 1.577 57.181 55.803 -0.332 0.000 0.850 129 Q CB -0.310 28.232 28.738 -0.327 0.000 0.901 129 Q HN 0.464 nan 8.270 nan 0.000 0.429 130 L N -0.213 120.697 121.223 -0.523 0.000 2.265 130 L HA -0.151 4.172 4.340 -0.027 0.000 0.215 130 L C 1.434 178.171 176.870 -0.222 0.000 1.117 130 L CA 1.231 55.834 54.840 -0.395 0.000 0.782 130 L CB -0.206 41.597 42.059 -0.426 0.000 0.914 130 L HN 0.115 nan 8.230 nan 0.000 0.441 131 K N -0.527 119.749 120.400 -0.206 0.000 2.437 131 K HA 0.252 4.556 4.320 -0.027 0.000 0.205 131 K C 1.053 177.710 176.600 0.096 0.000 1.026 131 K CA 0.484 56.743 56.287 -0.048 0.000 1.153 131 K CB 0.823 33.269 32.500 -0.091 0.000 0.863 131 K HN 0.292 nan 8.250 nan 0.000 0.502 132 G N 0.463 109.272 108.800 0.015 0.000 2.238 132 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.217 132 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.217 132 G C 0.703 175.635 174.900 0.054 0.000 0.996 132 G CA -0.104 45.024 45.100 0.047 0.000 0.632 132 G HN 0.581 nan 8.290 nan 0.000 0.503 133 G N -0.171 108.664 108.800 0.058 0.000 2.634 133 G HA2 -0.360 3.584 3.960 -0.027 0.000 0.309 133 G HA3 -0.360 3.584 3.960 -0.027 0.000 0.309 133 G C 0.940 175.758 174.900 -0.138 0.000 1.265 133 G CA 1.233 46.290 45.100 -0.072 0.000 0.998 133 G HN 1.110 nan 8.290 nan 0.000 0.551 134 W N 1.236 122.552 121.300 0.026 0.000 2.611 134 W HA 0.304 4.947 4.660 -0.027 0.000 0.251 134 W C 2.915 179.339 176.519 -0.158 0.000 1.265 134 W CA 1.181 58.461 57.345 -0.108 0.000 1.295 134 W CB -0.238 29.101 29.460 -0.202 0.000 1.129 134 W HN 0.717 nan 8.180 nan 0.000 0.630 135 A N -0.065 122.780 122.820 0.041 0.000 2.066 135 A HA -0.100 4.204 4.320 -0.027 0.000 0.218 135 A C 1.109 178.692 177.584 -0.001 0.000 1.157 135 A CA 0.732 52.771 52.037 0.004 0.000 0.670 135 A CB -0.449 18.564 19.000 0.022 0.000 0.804 135 A HN 0.110 nan 8.150 nan 0.000 0.453 136 N N 0.014 118.688 118.700 -0.043 0.000 2.419 136 N HA 0.188 4.912 4.740 -0.027 0.000 0.264 136 N C 0.758 176.131 175.510 -0.229 0.000 1.031 136 N CA -0.297 52.683 53.050 -0.116 0.000 0.951 136 N CB 0.692 39.115 38.487 -0.107 0.000 1.101 136 N HN 0.253 nan 8.380 nan 0.000 0.488 137 R N 2.194 122.602 120.500 -0.153 0.000 2.139 137 R HA -0.143 4.180 4.340 -0.027 0.000 0.243 137 R C 0.892 177.010 176.300 -0.304 0.000 1.145 137 R CA 1.492 57.507 56.100 -0.142 0.000 0.976 137 R CB 0.134 30.397 30.300 -0.061 0.000 0.866 137 R HN 0.704 nan 8.270 nan 0.000 0.449 138 E N 0.423 120.326 120.200 -0.495 0.000 2.333 138 E HA -0.199 4.134 4.350 -0.027 0.000 0.198 138 E C 1.812 177.574 176.600 -1.396 0.000 1.007 138 E CA 0.643 56.562 56.400 -0.800 0.000 0.845 138 E CB -0.184 29.072 29.700 -0.740 0.000 0.766 138 E HN 0.369 nan 8.360 nan 0.000 0.507 139 I N 0.846 120.644 120.570 -1.288 0.000 2.423 139 I HA -0.295 3.859 4.170 -0.027 0.000 0.254 139 I C 2.203 178.176 176.117 -0.240 0.000 1.151 139 I CA 0.872 61.674 61.300 -0.829 0.000 1.421 139 I CB 0.015 37.714 38.000 -0.502 0.000 1.079 139 I HN 0.057 nan 8.210 nan 0.000 0.431 140 A N 0.138 122.842 122.820 -0.193 0.000 1.933 140 A HA -0.242 4.062 4.320 -0.027 0.000 0.218 140 A C 1.936 179.541 177.584 0.035 0.000 1.175 140 A CA 2.127 54.167 52.037 0.006 0.000 0.628 140 A CB -0.646 18.345 19.000 -0.016 0.000 0.814 140 A HN 0.452 nan 8.150 nan 0.000 0.444 141 D N -0.965 119.381 120.400 -0.091 0.000 2.097 141 D HA -0.142 4.482 4.640 -0.027 0.000 0.197 141 D C 1.801 178.222 176.300 0.202 0.000 0.984 141 D CA 1.000 55.007 54.000 0.013 0.000 0.826 141 D CB -0.364 40.417 40.800 -0.030 0.000 0.973 141 D HN 0.680 nan 8.370 nan 0.000 0.460 142 W N 0.451 121.850 121.300 0.164 0.000 2.358 142 W HA -0.062 4.581 4.660 -0.028 0.000 0.303 142 W C 2.237 178.974 176.519 0.364 0.000 1.208 142 W CA -0.107 57.395 57.345 0.262 0.000 1.274 142 W CB -1.561 28.054 29.460 0.258 0.000 1.138 142 W HN -0.036 nan 8.180 nan 0.000 0.515 143 F N 1.115 121.289 119.950 0.374 0.000 2.206 143 F HA -0.001 4.510 4.527 -0.028 0.000 0.298 143 F C 2.366 178.152 175.800 -0.024 0.000 1.090 143 F CA 1.726 59.795 58.000 0.116 0.000 1.323 143 F CB -0.736 38.365 39.000 0.168 0.000 1.028 143 F HN -0.159 nan 8.300 nan 0.000 0.492 144 A N 0.088 122.932 122.820 0.041 0.000 1.865 144 A HA -0.286 4.018 4.320 -0.027 0.000 0.217 144 A C 2.232 179.724 177.584 -0.153 0.000 1.191 144 A CA 1.970 53.960 52.037 -0.079 0.000 0.623 144 A CB -1.148 17.862 19.000 0.017 0.000 0.826 144 A HN 0.548 nan 8.150 nan 0.000 0.444 145 E N -1.648 118.537 120.200 -0.026 0.000 2.058 145 E HA -0.273 4.061 4.350 -0.027 0.000 0.194 145 E C 1.929 178.464 176.600 -0.109 0.000 0.997 145 E CA 1.701 58.090 56.400 -0.019 0.000 0.801 145 E CB -0.428 29.335 29.700 0.105 0.000 0.746 145 E HN 0.676 nan 8.360 nan 0.000 0.450 146 Y N 1.420 121.527 120.300 -0.321 0.000 2.145 146 Y HA -0.154 4.380 4.550 -0.027 0.000 0.286 146 Y C 2.366 177.824 175.900 -0.736 0.000 1.145 146 Y CA 1.845 59.607 58.100 -0.562 0.000 1.148 146 Y CB -0.686 37.111 38.460 -1.105 0.000 0.981 146 Y HN 0.015 nan 8.280 nan 0.000 0.507 147 S N 0.577 115.589 115.700 -1.147 0.000 2.359 147 S HA -0.224 4.230 4.470 -0.027 0.000 0.224 147 S C 2.106 175.875 174.600 -1.384 0.000 1.035 147 S CA 1.464 58.766 58.200 -1.496 0.000 1.018 147 S CB -0.441 62.019 63.200 -1.234 0.000 0.876 147 S HN 0.507 nan 8.310 nan 0.000 0.448 148 R N 0.894 120.982 120.500 -0.687 0.000 2.096 148 R HA -0.122 4.201 4.340 -0.027 0.000 0.240 148 R C 2.087 178.164 176.300 -0.372 0.000 1.139 148 R CA 1.641 57.522 56.100 -0.364 0.000 0.952 148 R CB -0.559 29.636 30.300 -0.175 0.000 0.854 148 R HN 0.263 nan 8.270 nan 0.000 0.436 149 V N 1.473 121.166 119.914 -0.368 0.000 2.287 149 V HA -0.289 3.815 4.120 -0.027 0.000 0.248 149 V C 2.403 178.234 176.094 -0.439 0.000 1.053 149 V CA 1.924 64.044 62.300 -0.301 0.000 1.027 149 V CB -0.449 31.271 31.823 -0.172 0.000 0.646 149 V HN 0.375 nan 8.190 nan 0.000 0.447 150 L N -1.419 119.444 121.223 -0.600 0.000 2.083 150 L HA -0.157 4.166 4.340 -0.027 0.000 0.209 150 L C 2.491 179.146 176.870 -0.358 0.000 1.083 150 L CA 1.505 56.025 54.840 -0.534 0.000 0.752 150 L CB -0.636 41.131 42.059 -0.488 0.000 0.899 150 L HN 0.277 nan 8.230 nan 0.000 0.433 151 F N 0.465 120.137 119.950 -0.464 0.000 2.163 151 F HA -0.113 4.397 4.527 -0.028 0.000 0.297 151 F C 2.562 178.211 175.800 -0.252 0.000 1.094 151 F CA 0.748 58.478 58.000 -0.450 0.000 1.290 151 F CB -0.809 37.881 39.000 -0.517 0.000 1.017 151 F HN 0.099 nan 8.300 nan 0.000 0.483 152 E N -0.339 119.810 120.200 -0.085 0.000 2.274 152 E HA -0.128 4.205 4.350 -0.027 0.000 0.194 152 E C 1.640 178.178 176.600 -0.103 0.000 0.996 152 E CA 0.683 57.031 56.400 -0.087 0.000 0.840 152 E CB -0.151 29.488 29.700 -0.101 0.000 0.772 152 E HN 0.436 nan 8.360 nan 0.000 0.491 153 N N -0.630 117.927 118.700 -0.238 0.000 2.414 153 N HA 0.023 4.746 4.740 -0.027 0.000 0.177 153 N C 0.676 176.131 175.510 -0.091 0.000 1.062 153 N CA 0.629 53.492 53.050 -0.311 0.000 0.890 153 N CB 0.433 38.498 38.487 -0.703 0.000 1.070 153 N HN 0.102 nan 8.380 nan 0.000 0.454 154 F N -0.612 119.470 119.950 0.221 0.000 2.767 154 F HA 0.398 4.909 4.527 -0.027 0.000 0.323 154 F C 2.140 178.174 175.800 0.389 0.000 1.091 154 F CA -0.617 57.562 58.000 0.298 0.000 1.192 154 F CB -0.653 38.573 39.000 0.377 0.000 1.056 154 F HN -0.142 nan 8.300 nan 0.000 0.571 155 G N 0.913 110.004 108.800 0.485 0.000 2.509 155 G HA2 -0.223 3.720 3.960 -0.027 0.000 0.218 155 G HA3 -0.223 3.720 3.960 -0.027 0.000 0.218 155 G C 1.398 176.445 174.900 0.245 0.000 1.124 155 G CA 1.165 46.508 45.100 0.406 0.000 0.776 155 G HN 0.420 nan 8.290 nan 0.000 0.547 156 D N 0.532 121.049 120.400 0.196 0.000 2.219 156 D HA -0.076 4.547 4.640 -0.027 0.000 0.205 156 D C 2.170 178.553 176.300 0.139 0.000 0.970 156 D CA 0.701 54.779 54.000 0.129 0.000 0.851 156 D CB -0.198 40.668 40.800 0.109 0.000 0.943 156 D HN 0.383 nan 8.370 nan 0.000 0.488 157 R N -0.395 120.217 120.500 0.186 0.000 2.383 157 R HA 0.260 4.584 4.340 -0.027 0.000 0.205 157 R C 0.145 176.519 176.300 0.125 0.000 0.875 157 R CA -0.092 56.093 56.100 0.141 0.000 1.039 157 R CB 1.258 31.636 30.300 0.129 0.000 1.267 157 R HN -0.055 nan 8.270 nan 0.000 0.635 158 V N 2.574 122.593 119.914 0.175 0.000 2.432 158 V HA 0.184 4.287 4.120 -0.027 0.000 0.275 158 V C 0.519 176.727 176.094 0.191 0.000 1.043 158 V CA 0.024 62.321 62.300 -0.005 0.000 0.925 158 V CB 1.604 33.213 31.823 -0.356 0.000 0.985 158 V HN 0.147 nan 8.190 nan 0.000 0.466 159 K N 2.466 122.875 120.400 0.015 0.000 2.477 159 K HA 0.311 4.615 4.320 -0.027 0.000 0.208 159 K C -0.140 176.500 176.600 0.066 0.000 1.117 159 K CA -0.036 56.358 56.287 0.178 0.000 1.039 159 K CB 0.653 33.212 32.500 0.098 0.000 0.937 159 K HN 0.529 nan 8.250 nan 0.000 0.570 160 N N 0.200 118.684 118.700 -0.359 0.000 2.399 160 N HA 0.277 5.000 4.740 -0.027 0.000 0.280 160 N C -1.288 173.786 175.510 -0.726 0.000 1.008 160 N CA -0.269 52.373 53.050 -0.681 0.000 0.894 160 N CB 1.296 38.788 38.487 -1.658 0.000 1.273 160 N HN -0.092 nan 8.380 nan 0.000 0.486 161 W N 1.842 122.956 121.300 -0.310 0.000 3.032 161 W HA 0.588 5.232 4.660 -0.026 0.000 0.335 161 W C -0.450 175.988 176.519 -0.134 0.000 1.154 161 W CA -0.513 56.711 57.345 -0.201 0.000 1.204 161 W CB 1.470 30.808 29.460 -0.203 0.000 1.416 161 W HN 0.180 nan 8.180 nan 0.000 0.521 162 I N 2.220 122.880 120.570 0.150 0.000 2.466 162 I HA 0.198 4.351 4.170 -0.027 0.000 0.289 162 I C 1.192 177.376 176.117 0.112 0.000 1.026 162 I CA -0.513 60.813 61.300 0.043 0.000 1.078 162 I CB 2.320 40.329 38.000 0.014 0.000 1.249 162 I HN 0.649 nan 8.210 nan 0.000 0.429 163 T N 4.482 119.094 114.554 0.098 0.000 2.639 163 T HA 0.112 4.446 4.350 -0.027 0.000 0.261 163 T C 0.564 175.445 174.700 0.302 0.000 1.053 163 T CA 0.834 63.106 62.100 0.286 0.000 1.158 163 T CB -0.060 69.029 68.868 0.369 0.000 0.863 163 T HN 0.358 nan 8.240 nan 0.000 0.413 164 L N 1.206 122.472 121.223 0.073 0.000 2.381 164 L HA 0.566 4.889 4.340 -0.027 0.000 0.268 164 L C -0.861 175.942 176.870 -0.112 0.000 0.997 164 L CA -1.132 53.723 54.840 0.025 0.000 0.818 164 L CB 1.942 43.898 42.059 -0.171 0.000 1.310 164 L HN 0.119 nan 8.230 nan 0.000 0.416 165 N N 1.518 120.176 118.700 -0.070 0.000 2.422 165 N HA 0.178 4.901 4.740 -0.027 0.000 0.266 165 N C -0.742 174.769 175.510 0.001 0.000 1.007 165 N CA -0.160 52.759 53.050 -0.218 0.000 0.941 165 N CB 0.583 38.637 38.487 -0.721 0.000 1.115 165 N HN 0.593 nan 8.380 nan 0.000 0.492 166 E N 1.944 122.106 120.200 -0.064 0.000 2.222 166 E HA -0.174 4.160 4.350 -0.027 0.000 0.189 166 E C -1.745 174.831 176.600 -0.039 0.000 1.415 166 E CA 0.043 56.478 56.400 0.059 0.000 0.689 166 E CB -0.583 29.267 29.700 0.249 0.000 1.107 166 E HN 0.675 nan 8.360 nan 0.000 0.350 167 P HA -0.212 nan 4.420 nan 0.000 0.219 167 P C 1.268 178.451 177.300 -0.194 0.000 1.146 167 P CA 1.179 64.016 63.100 -0.437 0.000 0.808 167 P CB -0.086 31.104 31.700 -0.851 0.000 0.779 168 W N 0.985 122.199 121.300 -0.144 0.000 2.338 168 W HA -0.181 4.463 4.660 -0.027 0.000 0.304 168 W C 1.989 178.362 176.519 -0.244 0.000 1.212 168 W CA 1.361 58.687 57.345 -0.031 0.000 1.264 168 W CB -0.766 28.692 29.460 -0.003 0.000 1.142 168 W HN -0.297 nan 8.180 nan 0.000 0.512 169 V N -0.014 119.856 119.914 -0.074 0.000 2.270 169 V HA -0.309 3.794 4.120 -0.027 0.000 0.245 169 V C 2.187 177.887 176.094 -0.656 0.000 1.043 169 V CA 1.809 63.880 62.300 -0.381 0.000 1.014 169 V CB -1.346 30.326 31.823 -0.252 0.000 0.645 169 V HN 0.108 nan 8.190 nan 0.000 0.447 170 V N 0.487 120.009 119.914 -0.653 0.000 2.250 170 V HA -0.376 3.727 4.120 -0.027 0.000 0.253 170 V C 2.669 178.544 176.094 -0.365 0.000 1.065 170 V CA 2.612 64.562 62.300 -0.583 0.000 1.039 170 V CB -1.230 30.279 31.823 -0.523 0.000 0.647 170 V HN 0.588 nan 8.190 nan 0.000 0.446 171 A N -0.416 122.145 122.820 -0.431 0.000 1.840 171 A HA -0.083 4.221 4.320 -0.027 0.000 0.214 171 A C 2.104 179.394 177.584 -0.489 0.000 1.198 171 A CA 1.799 53.593 52.037 -0.404 0.000 0.608 171 A CB -0.414 18.312 19.000 -0.457 0.000 0.839 171 A HN 0.405 nan 8.150 nan 0.000 0.443 172 I N -0.187 119.848 120.570 -0.893 0.000 2.339 172 I HA -0.080 4.073 4.170 -0.027 0.000 0.245 172 I C 2.425 177.892 176.117 -1.083 0.000 1.096 172 I CA 1.024 61.634 61.300 -1.150 0.000 1.408 172 I CB -1.213 35.696 38.000 -1.819 0.000 1.092 172 I HN 0.120 nan 8.210 nan 0.000 0.423 173 V N 1.192 120.530 119.914 -0.960 0.000 2.548 173 V HA -0.038 4.066 4.120 -0.027 0.000 0.249 173 V C 2.584 178.397 176.094 -0.468 0.000 1.055 173 V CA 1.708 63.629 62.300 -0.631 0.000 1.065 173 V CB -1.261 30.157 31.823 -0.675 0.000 0.681 173 V HN 0.475 nan 8.190 nan 0.000 0.462 174 G N -1.007 107.506 108.800 -0.479 0.000 2.430 174 G HA2 -0.150 3.794 3.960 -0.027 0.000 0.216 174 G HA3 -0.150 3.794 3.960 -0.027 0.000 0.216 174 G C 1.186 175.719 174.900 -0.612 0.000 1.146 174 G CA 0.733 45.520 45.100 -0.522 0.000 0.793 174 G HN 0.665 nan 8.290 nan 0.000 0.537 175 H N -2.245 116.638 119.070 -0.312 0.000 3.440 175 H HA 0.336 4.876 4.556 -0.027 0.000 0.259 175 H C 1.534 176.728 175.328 -0.224 0.000 1.120 175 H CA -0.225 55.689 56.048 -0.224 0.000 1.191 175 H CB 0.738 30.381 29.762 -0.199 0.000 1.537 175 H HN 0.236 nan 8.280 nan 0.000 0.547 176 L N -0.920 120.163 121.223 -0.234 0.000 2.433 176 L HA 0.141 4.464 4.340 -0.027 0.000 0.200 176 L C 0.951 177.788 176.870 -0.055 0.000 1.059 176 L CA 1.189 55.899 54.840 -0.217 0.000 0.835 176 L CB -0.239 41.590 42.059 -0.384 0.000 1.076 176 L HN 0.046 nan 8.230 nan 0.000 0.481 177 Y N 0.731 120.954 120.300 -0.128 0.000 2.475 177 Y HA 0.412 4.946 4.550 -0.028 0.000 0.289 177 Y C 2.017 177.878 175.900 -0.065 0.000 1.121 177 Y CA -0.000 58.049 58.100 -0.084 0.000 1.257 177 Y CB -0.875 37.520 38.460 -0.108 0.000 1.026 177 Y HN 0.300 nan 8.280 nan 0.000 0.555 178 G N -0.443 108.376 108.800 0.032 0.000 2.155 178 G HA2 -0.286 3.658 3.960 -0.027 0.000 0.257 178 G HA3 -0.286 3.658 3.960 -0.027 0.000 0.257 178 G C 1.021 175.980 174.900 0.098 0.000 0.983 178 G CA 0.598 45.710 45.100 0.019 0.000 0.676 178 G HN 0.293 nan 8.290 nan 0.000 0.528 179 V N -0.318 119.646 119.914 0.084 0.000 3.052 179 V HA 0.187 4.291 4.120 -0.027 0.000 0.254 179 V C 1.234 177.525 176.094 0.329 0.000 1.100 179 V CA 1.294 63.723 62.300 0.214 0.000 1.112 179 V CB -0.157 31.747 31.823 0.135 0.000 0.738 179 V HN 0.637 nan 8.190 nan 0.000 0.469 180 H N -1.123 117.800 119.070 -0.245 0.000 2.670 180 H HA 0.644 5.183 4.556 -0.027 0.000 0.361 180 H C 0.229 174.666 175.328 -1.485 0.000 1.169 180 H CA -0.629 55.033 56.048 -0.644 0.000 1.198 180 H CB 1.711 31.264 29.762 -0.348 0.000 1.700 180 H HN 0.310 nan 8.280 nan 0.000 0.542 181 A N 2.520 124.007 122.820 -2.222 0.000 2.565 181 A HA 0.017 4.321 4.320 -0.027 0.000 0.237 181 A C -1.680 175.412 177.584 -0.821 0.000 1.053 181 A CA -0.764 50.255 52.037 -1.697 0.000 0.755 181 A CB -0.147 17.888 19.000 -1.608 0.000 0.980 181 A HN 0.580 nan 8.150 nan 0.000 0.506 182 P HA 0.150 nan 4.420 nan 0.000 0.257 182 P C 0.708 177.849 177.300 -0.265 0.000 1.325 182 P CA 0.878 63.737 63.100 -0.403 0.000 0.850 182 P CB 0.052 31.617 31.700 -0.224 0.000 1.324 183 G N 0.137 108.712 108.800 -0.376 0.000 2.182 183 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.248 183 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.248 183 G C -0.029 174.860 174.900 -0.019 0.000 1.042 183 G CA -0.175 44.920 45.100 -0.008 0.000 0.775 183 G HN 0.262 nan 8.290 nan 0.000 0.501 184 M N -0.728 118.793 119.600 -0.132 0.000 2.409 184 M HA 0.563 5.027 4.480 -0.027 0.000 0.329 184 M C 0.845 177.123 176.300 -0.036 0.000 1.180 184 M CA -0.418 54.846 55.300 -0.060 0.000 1.053 184 M CB 1.541 34.113 32.600 -0.046 0.000 1.586 184 M HN 0.078 nan 8.290 nan 0.000 0.461 185 R N 1.606 122.107 120.500 0.003 0.000 2.547 185 R HA 0.262 4.586 4.340 -0.027 0.000 0.280 185 R C -1.516 174.795 176.300 0.018 0.000 1.630 185 R CA -0.303 55.806 56.100 0.015 0.000 1.470 185 R CB 0.580 30.903 30.300 0.039 0.000 1.178 185 R HN 0.557 nan 8.270 nan 0.000 0.591 186 D N 2.598 123.005 120.400 0.011 0.000 2.763 186 D HA 0.097 4.720 4.640 -0.027 0.000 0.235 186 D C 0.285 176.584 176.300 -0.002 0.000 1.334 186 D CA -0.458 53.561 54.000 0.031 0.000 0.950 186 D CB 1.700 42.532 40.800 0.053 0.000 1.433 186 D HN 0.324 nan 8.370 nan 0.000 0.580 187 I N 3.646 124.180 120.570 -0.060 0.000 2.546 187 I HA -0.193 3.961 4.170 -0.027 0.000 0.255 187 I C 1.077 177.077 176.117 -0.195 0.000 1.163 187 I CA 0.830 61.982 61.300 -0.247 0.000 1.457 187 I CB 0.163 37.785 38.000 -0.631 0.000 1.092 187 I HN 0.414 nan 8.210 nan 0.000 0.434 188 Y N -0.338 119.879 120.300 -0.139 0.000 2.163 188 Y HA -0.193 4.341 4.550 -0.027 0.000 0.288 188 Y C 2.466 178.376 175.900 0.017 0.000 1.136 188 Y CA 1.471 59.574 58.100 0.004 0.000 1.147 188 Y CB -0.932 37.539 38.460 0.018 0.000 0.987 188 Y HN -0.072 nan 8.280 nan 0.000 0.509 189 V N -0.100 119.900 119.914 0.144 0.000 2.287 189 V HA -0.356 3.748 4.120 -0.027 0.000 0.248 189 V C 2.522 178.579 176.094 -0.063 0.000 1.053 189 V CA 1.818 64.147 62.300 0.048 0.000 1.027 189 V CB -1.381 30.477 31.823 0.058 0.000 0.646 189 V HN 0.473 nan 8.190 nan 0.000 0.447 190 A N -0.682 122.077 122.820 -0.102 0.000 1.908 190 A HA -0.211 4.093 4.320 -0.027 0.000 0.218 190 A C 2.016 179.370 177.584 -0.383 0.000 1.181 190 A CA 1.979 53.846 52.037 -0.284 0.000 0.627 190 A CB -0.716 18.070 19.000 -0.355 0.000 0.818 190 A HN 0.495 nan 8.150 nan 0.000 0.445 191 F N -0.521 119.334 119.950 -0.159 0.000 2.367 191 F HA 0.023 4.534 4.527 -0.027 0.000 0.298 191 F C 2.496 178.236 175.800 -0.099 0.000 1.094 191 F CA 1.137 59.044 58.000 -0.154 0.000 1.409 191 F CB -0.123 38.764 39.000 -0.188 0.000 1.064 191 F HN 0.095 nan 8.300 nan 0.000 0.528 192 R N -0.188 120.358 120.500 0.078 0.000 2.090 192 R HA -0.061 4.263 4.340 -0.027 0.000 0.228 192 R C 2.454 178.784 176.300 0.050 0.000 1.110 192 R CA 1.004 57.157 56.100 0.088 0.000 0.973 192 R CB -0.605 29.741 30.300 0.076 0.000 0.869 192 R HN 0.243 nan 8.270 nan 0.000 0.440 193 A N 0.760 123.523 122.820 -0.095 0.000 1.883 193 A HA -0.147 4.157 4.320 -0.027 0.000 0.217 193 A C 2.314 179.834 177.584 -0.106 0.000 1.186 193 A CA 1.545 53.481 52.037 -0.168 0.000 0.624 193 A CB -0.715 17.971 19.000 -0.523 0.000 0.822 193 A HN 0.110 nan 8.150 nan 0.000 0.444 194 V N -0.450 119.394 119.914 -0.117 0.000 2.250 194 V HA -0.357 3.747 4.120 -0.027 0.000 0.250 194 V C 2.502 178.703 176.094 0.179 0.000 1.060 194 V CA 2.768 65.074 62.300 0.011 0.000 1.030 194 V CB -1.034 30.713 31.823 -0.127 0.000 0.643 194 V HN 0.821 nan 8.190 nan 0.000 0.445 195 H N 0.518 119.656 119.070 0.112 0.000 2.321 195 H HA -0.095 4.445 4.556 -0.027 0.000 0.300 195 H C 2.245 177.668 175.328 0.159 0.000 1.087 195 H CA 1.979 58.149 56.048 0.204 0.000 1.319 195 H CB -0.109 29.773 29.762 0.200 0.000 1.379 195 H HN 0.361 nan 8.280 nan 0.000 0.501 196 N N 0.103 118.880 118.700 0.129 0.000 2.244 196 N HA -0.108 4.616 4.740 -0.027 0.000 0.183 196 N C 2.079 177.654 175.510 0.109 0.000 1.016 196 N CA 0.804 53.914 53.050 0.101 0.000 0.866 196 N CB -0.258 38.320 38.487 0.153 0.000 0.980 196 N HN 0.356 nan 8.380 nan 0.000 0.430 197 L N 0.680 121.915 121.223 0.020 0.000 1.989 197 L HA -0.173 4.151 4.340 -0.027 0.000 0.211 197 L C 2.260 179.110 176.870 -0.033 0.000 1.071 197 L CA 1.066 55.798 54.840 -0.180 0.000 0.749 197 L CB -0.502 41.353 42.059 -0.339 0.000 0.890 197 L HN 0.125 nan 8.230 nan 0.000 0.431 198 L N -0.843 120.421 121.223 0.070 0.000 2.012 198 L HA -0.232 4.092 4.340 -0.027 0.000 0.210 198 L C 2.846 179.756 176.870 0.066 0.000 1.073 198 L CA 1.382 56.284 54.840 0.105 0.000 0.748 198 L CB -0.439 41.661 42.059 0.068 0.000 0.891 198 L HN 0.197 nan 8.230 nan 0.000 0.431 199 R N -0.385 120.093 120.500 -0.037 0.000 2.081 199 R HA -0.127 4.196 4.340 -0.027 0.000 0.235 199 R C 2.400 178.729 176.300 0.049 0.000 1.131 199 R CA 1.293 57.377 56.100 -0.027 0.000 0.960 199 R CB -0.490 29.771 30.300 -0.066 0.000 0.856 199 R HN 0.366 nan 8.270 nan 0.000 0.436 200 A N 0.617 123.491 122.820 0.091 0.000 1.873 200 A HA -0.223 4.081 4.320 -0.027 0.000 0.215 200 A C 1.947 179.671 177.584 0.233 0.000 1.186 200 A CA 1.747 53.889 52.037 0.175 0.000 0.616 200 A CB -0.814 18.280 19.000 0.157 0.000 0.823 200 A HN 0.491 nan 8.150 nan 0.000 0.442 201 H N 0.441 119.522 119.070 0.018 0.000 2.292 201 H HA -0.164 4.376 4.556 -0.027 0.000 0.292 201 H C 2.038 177.417 175.328 0.085 0.000 1.100 201 H CA 2.790 58.873 56.048 0.059 0.000 1.238 201 H CB -0.424 29.316 29.762 -0.038 0.000 1.355 201 H HN 0.371 nan 8.280 nan 0.000 0.484 202 A N 0.970 123.668 122.820 -0.203 0.000 1.933 202 A HA -0.137 4.167 4.320 -0.027 0.000 0.218 202 A C 2.462 179.964 177.584 -0.136 0.000 1.175 202 A CA 1.452 53.340 52.037 -0.249 0.000 0.628 202 A CB -0.394 18.570 19.000 -0.060 0.000 0.814 202 A HN 0.400 nan 8.150 nan 0.000 0.444 203 R N -0.399 120.087 120.500 -0.024 0.000 2.096 203 R HA -0.071 4.253 4.340 -0.027 0.000 0.235 203 R C 2.430 178.743 176.300 0.021 0.000 1.127 203 R CA 1.370 57.479 56.100 0.015 0.000 0.968 203 R CB -0.960 29.377 30.300 0.062 0.000 0.861 203 R HN 0.535 nan 8.270 nan 0.000 0.440 204 A N 0.587 123.443 122.820 0.061 0.000 1.877 204 A HA -0.103 4.201 4.320 -0.027 0.000 0.216 204 A C 2.453 180.079 177.584 0.070 0.000 1.186 204 A CA 1.504 53.576 52.037 0.059 0.000 0.620 204 A CB -0.579 18.498 19.000 0.128 0.000 0.822 204 A HN 0.100 nan 8.150 nan 0.000 0.443 205 V N 0.426 120.282 119.914 -0.097 0.000 2.332 205 V HA -0.257 3.847 4.120 -0.027 0.000 0.248 205 V C 3.172 179.244 176.094 -0.036 0.000 1.055 205 V CA 2.740 64.961 62.300 -0.131 0.000 1.038 205 V CB -1.374 30.276 31.823 -0.288 0.000 0.651 205 V HN 0.749 nan 8.190 nan 0.000 0.450 206 K N -0.319 120.052 120.400 -0.049 0.000 2.063 206 K HA -0.184 4.120 4.320 -0.027 0.000 0.208 206 K C 2.223 178.810 176.600 -0.021 0.000 1.048 206 K CA 1.961 58.228 56.287 -0.033 0.000 0.928 206 K CB -1.277 31.203 32.500 -0.034 0.000 0.713 206 K HN 0.339 nan 8.250 nan 0.000 0.442 207 V N -0.121 119.801 119.914 0.013 0.000 2.407 207 V HA -0.147 3.957 4.120 -0.027 0.000 0.248 207 V C 2.252 178.334 176.094 -0.021 0.000 1.055 207 V CA 1.853 64.171 62.300 0.031 0.000 1.049 207 V CB -0.562 31.311 31.823 0.084 0.000 0.662 207 V HN 0.623 nan 8.190 nan 0.000 0.455 208 F N 1.262 121.056 119.950 -0.261 0.000 2.171 208 F HA -0.157 4.354 4.527 -0.027 0.000 0.300 208 F C 2.496 178.013 175.800 -0.472 0.000 1.090 208 F CA 1.500 59.057 58.000 -0.738 0.000 1.293 208 F CB -0.142 38.352 39.000 -0.843 0.000 1.013 208 F HN 0.019 nan 8.300 nan 0.000 0.486 209 R N 0.732 121.106 120.500 -0.209 0.000 2.148 209 R HA -0.081 4.242 4.340 -0.027 0.000 0.227 209 R C 1.832 177.986 176.300 -0.244 0.000 1.103 209 R CA 1.261 57.234 56.100 -0.212 0.000 0.983 209 R CB -0.985 29.268 30.300 -0.077 0.000 0.874 209 R HN 0.487 nan 8.270 nan 0.000 0.451 210 E N -0.164 119.909 120.200 -0.212 0.000 2.371 210 E HA -0.052 4.282 4.350 -0.027 0.000 0.194 210 E C 1.064 177.540 176.600 -0.207 0.000 1.012 210 E CA 1.396 57.697 56.400 -0.166 0.000 0.860 210 E CB 0.302 29.939 29.700 -0.105 0.000 0.811 210 E HN 0.456 nan 8.360 nan 0.000 0.502 211 T N -3.487 110.869 114.554 -0.331 0.000 2.992 211 T HA 0.179 4.512 4.350 -0.027 0.000 0.255 211 T C 0.415 174.855 174.700 -0.433 0.000 0.938 211 T CA -0.325 61.590 62.100 -0.309 0.000 0.895 211 T CB 0.456 69.201 68.868 -0.204 0.000 1.221 211 T HN -0.145 nan 8.240 nan 0.000 0.512 212 V N 2.012 121.474 119.914 -0.754 0.000 2.448 212 V HA 0.748 4.852 4.120 -0.027 0.000 0.295 212 V C 1.335 177.105 176.094 -0.540 0.000 1.025 212 V CA -0.485 61.363 62.300 -0.754 0.000 0.859 212 V CB 1.038 32.128 31.823 -1.222 0.000 0.988 212 V HN 0.565 nan 8.190 nan 0.000 0.431 213 K N 2.578 122.813 120.400 -0.275 0.000 1.978 213 K HA -0.006 4.297 4.320 -0.027 0.000 0.221 213 K C 1.081 177.615 176.600 -0.109 0.000 1.036 213 K CA 1.662 57.855 56.287 -0.156 0.000 0.996 213 K CB -1.088 nan 32.500 nan 0.000 0.755 213 K HN 0.999 nan 8.250 nan 0.000 0.445 214 D N 0.629 121.005 120.400 -0.041 0.000 2.970 214 D HA 0.504 5.128 4.640 -0.027 0.000 0.282 214 D C 0.280 176.619 176.300 0.066 0.000 1.291 214 D CA 0.081 54.088 54.000 0.013 0.000 0.967 214 D CB 0.006 nan 40.800 nan 0.000 1.017 214 D HN 0.805 nan 8.370 nan 0.000 0.512 215 G N -0.344 108.509 108.800 0.088 0.000 2.441 215 G HA2 0.561 4.504 3.960 -0.027 0.000 0.334 215 G HA3 0.561 4.504 3.960 -0.027 0.000 0.334 215 G C -0.395 174.760 174.900 0.425 0.000 1.161 215 G CA -0.434 44.857 45.100 0.318 0.000 0.935 215 G HN 0.357 nan 8.290 nan 0.000 0.488 216 K N 0.043 120.666 120.400 0.371 0.000 2.324 216 K HA 0.633 4.937 4.320 -0.027 0.000 0.253 216 K C -0.965 175.676 176.600 0.068 0.000 0.932 216 K CA -0.611 55.823 56.287 0.245 0.000 0.799 216 K CB 1.951 34.585 32.500 0.224 0.000 1.154 216 K HN 0.570 nan 8.250 nan 0.000 0.425 217 I N 1.084 121.561 120.570 -0.156 0.000 2.582 217 I HA 0.748 4.901 4.170 -0.027 0.000 0.292 217 I C 0.184 175.935 176.117 -0.610 0.000 1.066 217 I CA -0.211 60.799 61.300 -0.484 0.000 1.053 217 I CB 1.871 39.210 38.000 -1.102 0.000 1.241 217 I HN 0.810 nan 8.210 nan 0.000 0.421 218 G N 6.462 114.655 108.800 -1.011 0.000 3.058 218 G HA2 0.697 4.640 3.960 -0.027 0.000 0.282 218 G HA3 0.697 4.640 3.960 -0.027 0.000 0.282 218 G C -1.797 172.724 174.900 -0.632 0.000 1.248 218 G CA -0.597 43.747 45.100 -1.260 0.000 0.822 218 G HN 0.693 nan 8.290 nan 0.000 0.579 219 I N -1.055 119.148 120.570 -0.612 0.000 2.842 219 I HA 0.585 4.738 4.170 -0.027 0.000 0.297 219 I C -1.633 174.007 176.117 -0.794 0.000 1.380 219 I CA -0.837 60.116 61.300 -0.578 0.000 1.018 219 I CB 2.240 39.844 38.000 -0.660 0.000 1.311 219 I HN 0.379 nan 8.210 nan 0.000 0.439 220 V N 6.686 126.111 119.914 -0.815 0.000 2.495 220 V HA 0.551 4.655 4.120 -0.027 0.000 0.298 220 V C -1.027 174.605 176.094 -0.770 0.000 1.031 220 V CA -0.328 61.582 62.300 -0.650 0.000 0.871 220 V CB 1.608 33.258 31.823 -0.288 0.000 0.988 220 V HN 0.444 nan 8.190 nan 0.000 0.432 221 F N 3.887 123.840 119.950 0.006 0.000 2.508 221 F HA 0.507 5.017 4.527 -0.027 0.000 0.325 221 F C 0.590 176.450 175.800 0.099 0.000 1.090 221 F CA -1.307 56.712 58.000 0.033 0.000 0.945 221 F CB 1.322 40.397 39.000 0.125 0.000 1.156 221 F HN 0.551 nan 8.300 nan 0.000 0.463 222 N N 2.503 121.363 118.700 0.266 0.000 2.525 222 N HA 0.246 4.969 4.740 -0.027 0.000 0.271 222 N C -1.177 174.449 175.510 0.194 0.000 1.194 222 N CA -0.262 52.907 53.050 0.197 0.000 0.964 222 N CB 1.001 39.566 38.487 0.129 0.000 1.126 222 N HN 0.631 nan 8.380 nan 0.000 0.452 223 N N -0.565 118.258 118.700 0.205 0.000 2.369 223 N HA 0.325 5.049 4.740 -0.027 0.000 0.287 223 N C -0.924 174.701 175.510 0.191 0.000 1.067 223 N CA -0.654 52.551 53.050 0.259 0.000 0.888 223 N CB 2.347 41.109 38.487 0.460 0.000 1.616 223 N HN 0.736 nan 8.380 nan 0.000 0.482 224 G N 0.211 109.051 108.800 0.067 0.000 2.417 224 G HA2 0.363 4.307 3.960 -0.027 0.000 0.334 224 G HA3 0.363 4.307 3.960 -0.027 0.000 0.334 224 G C -1.466 173.343 174.900 -0.153 0.000 1.150 224 G CA -0.232 44.737 45.100 -0.218 0.000 0.923 224 G HN 0.438 nan 8.290 nan 0.000 0.485 225 Y N 1.957 122.155 120.300 -0.169 0.000 2.477 225 Y HA 0.563 5.098 4.550 -0.026 0.000 0.349 225 Y C -1.040 174.584 175.900 -0.461 0.000 0.977 225 Y CA -2.186 55.770 58.100 -0.239 0.000 1.214 225 Y CB -0.069 38.391 38.460 0.001 0.000 1.124 225 Y HN 0.247 nan 8.280 nan 0.000 0.521 226 F N 4.528 124.280 119.950 -0.329 0.000 2.410 226 F HA 0.417 4.928 4.527 -0.026 0.000 0.349 226 F C 0.266 175.711 175.800 -0.590 0.000 1.117 226 F CA -0.503 57.300 58.000 -0.329 0.000 1.104 226 F CB 0.934 39.849 39.000 -0.142 0.000 1.122 226 F HN 0.387 nan 8.300 nan 0.000 0.483 227 E N 4.568 124.581 120.200 -0.312 0.000 2.256 227 E HA 0.396 4.729 4.350 -0.027 0.000 0.267 227 E C -2.583 173.955 176.600 -0.103 0.000 0.892 227 E CA -2.316 53.900 56.400 -0.307 0.000 0.775 227 E CB 2.196 31.664 29.700 -0.386 0.000 1.207 227 E HN 0.209 nan 8.360 nan 0.000 0.420 228 P HA 0.097 nan 4.420 nan 0.000 0.281 228 P C -0.306 176.989 177.300 -0.007 0.000 1.249 228 P CA -0.044 63.044 63.100 -0.021 0.000 0.810 228 P CB 1.380 33.075 31.700 -0.010 0.000 1.008 229 A N 2.484 125.310 122.820 0.011 0.000 1.872 229 A HA 0.029 4.332 4.320 -0.027 0.000 0.214 229 A C 1.244 178.840 177.584 0.021 0.000 1.187 229 A CA 1.818 53.868 52.037 0.021 0.000 0.614 229 A CB -0.923 18.095 19.000 0.030 0.000 0.826 229 A HN 0.729 nan 8.150 nan 0.000 0.442 230 S N -3.154 112.558 115.700 0.021 0.000 2.745 230 S HA 0.614 5.068 4.470 -0.027 0.000 0.306 230 S C 0.372 174.982 174.600 0.016 0.000 1.137 230 S CA 0.445 58.657 58.200 0.020 0.000 0.900 230 S CB 1.403 64.618 63.200 0.025 0.000 1.176 230 S HN 0.646 nan 8.310 nan 0.000 0.520 231 E N -0.980 119.229 120.200 0.015 0.000 2.476 231 E HA 0.343 4.676 4.350 -0.027 0.000 0.191 231 E C 0.754 177.358 176.600 0.007 0.000 1.064 231 E CA 0.344 56.751 56.400 0.012 0.000 0.866 231 E CB -1.329 28.380 29.700 0.014 0.000 0.952 231 E HN 1.094 nan 8.360 nan 0.000 0.492 232 K N 1.640 122.044 120.400 0.007 0.000 2.485 232 K HA 0.109 4.413 4.320 -0.027 0.000 0.277 232 K C 1.031 177.620 176.600 -0.019 0.000 0.990 232 K CA 0.364 56.650 56.287 -0.002 0.000 0.994 232 K CB -0.198 32.307 32.500 0.009 0.000 0.906 232 K HN 0.711 nan 8.250 nan 0.000 0.488 233 E N 1.054 121.231 120.200 -0.040 0.000 2.085 233 E HA -0.288 4.045 4.350 -0.027 0.000 0.194 233 E C 1.491 178.035 176.600 -0.092 0.000 0.994 233 E CA 1.530 57.896 56.400 -0.057 0.000 0.801 233 E CB 0.010 29.671 29.700 -0.065 0.000 0.743 233 E HN 0.801 nan 8.360 nan 0.000 0.453 234 E N 1.589 121.697 120.200 -0.153 0.000 2.153 234 E HA -0.234 4.100 4.350 -0.027 0.000 0.194 234 E C 1.249 177.799 176.600 -0.083 0.000 0.988 234 E CA 1.511 57.750 56.400 -0.270 0.000 0.811 234 E CB -0.325 29.016 29.700 -0.599 0.000 0.746 234 E HN 0.326 nan 8.360 nan 0.000 0.466 235 D N 1.136 121.535 120.400 -0.002 0.000 2.144 235 D HA -0.013 4.611 4.640 -0.027 0.000 0.200 235 D C 2.211 178.517 176.300 0.010 0.000 0.978 235 D CA 0.808 54.828 54.000 0.035 0.000 0.833 235 D CB -0.251 40.570 40.800 0.035 0.000 0.961 235 D HN 0.268 nan 8.370 nan 0.000 0.470 236 I N 0.466 121.035 120.570 -0.002 0.000 2.315 236 I HA -0.191 3.962 4.170 -0.027 0.000 0.248 236 I C 2.345 178.470 176.117 0.013 0.000 1.117 236 I CA 0.898 62.202 61.300 0.006 0.000 1.404 236 I CB -0.048 37.957 38.000 0.007 0.000 1.071 236 I HN -0.119 nan 8.210 nan 0.000 0.419 237 R N 0.757 121.253 120.500 -0.008 0.000 2.081 237 R HA -0.115 4.209 4.340 -0.027 0.000 0.235 237 R C 2.498 178.818 176.300 0.033 0.000 1.131 237 R CA 1.424 57.524 56.100 0.000 0.000 0.960 237 R CB -0.557 29.709 30.300 -0.056 0.000 0.856 237 R HN 0.353 nan 8.270 nan 0.000 0.436 238 A N 0.739 123.573 122.820 0.023 0.000 1.892 238 A HA -0.177 4.127 4.320 -0.027 0.000 0.218 238 A C 2.360 179.948 177.584 0.007 0.000 1.188 238 A CA 1.780 53.837 52.037 0.033 0.000 0.631 238 A CB -0.766 18.251 19.000 0.029 0.000 0.822 238 A HN 0.141 nan 8.150 nan 0.000 0.447 239 V N 0.008 119.917 119.914 -0.008 0.000 2.332 239 V HA -0.289 3.814 4.120 -0.027 0.000 0.248 239 V C 2.690 178.796 176.094 0.020 0.000 1.055 239 V CA 2.288 64.575 62.300 -0.022 0.000 1.038 239 V CB -0.796 31.031 31.823 0.008 0.000 0.651 239 V HN 0.525 nan 8.190 nan 0.000 0.450 240 R N -1.032 119.512 120.500 0.074 0.000 2.081 240 R HA -0.184 4.140 4.340 -0.027 0.000 0.235 240 R C 2.272 178.631 176.300 0.098 0.000 1.131 240 R CA 2.041 58.215 56.100 0.123 0.000 0.960 240 R CB -0.610 29.758 30.300 0.112 0.000 0.856 240 R HN 0.577 nan 8.270 nan 0.000 0.436 241 F N 1.278 121.202 119.950 -0.044 0.000 2.134 241 F HA -0.203 4.308 4.527 -0.027 0.000 0.299 241 F C 2.219 177.949 175.800 -0.116 0.000 1.097 241 F CA 1.384 59.339 58.000 -0.076 0.000 1.264 241 F CB -0.020 38.904 39.000 -0.127 0.000 1.001 241 F HN -0.122 nan 8.300 nan 0.000 0.479 242 M N -0.375 119.057 119.600 -0.281 0.000 2.175 242 M HA -0.174 4.290 4.480 -0.027 0.000 0.264 242 M C 2.242 178.166 176.300 -0.626 0.000 1.063 242 M CA 1.753 56.646 55.300 -0.678 0.000 1.119 242 M CB -1.845 30.014 32.600 -1.235 0.000 1.377 242 M HN 0.350 nan 8.290 nan 0.000 0.415 243 H N 0.724 119.584 119.070 -0.350 0.000 2.321 243 H HA -0.104 4.435 4.556 -0.027 0.000 0.300 243 H C 1.996 177.215 175.328 -0.181 0.000 1.087 243 H CA 2.167 58.174 56.048 -0.069 0.000 1.319 243 H CB -0.076 29.779 29.762 0.154 0.000 1.379 243 H HN 0.429 nan 8.280 nan 0.000 0.501 244 Q N -1.428 118.197 119.800 -0.291 0.000 2.084 244 Q HA -0.141 4.182 4.340 -0.027 0.000 0.202 244 Q C 1.922 177.741 176.000 -0.301 0.000 0.978 244 Q CA 1.595 57.215 55.803 -0.305 0.000 0.844 244 Q CB -0.148 28.501 28.738 -0.148 0.000 0.898 244 Q HN 0.465 nan 8.270 nan 0.000 0.426 245 F N 0.920 120.493 119.950 -0.630 0.000 2.188 245 F HA 0.042 4.553 4.527 -0.027 0.000 0.289 245 F C 1.870 177.441 175.800 -0.382 0.000 1.082 245 F CA 0.916 58.617 58.000 -0.498 0.000 1.282 245 F CB -0.212 38.281 39.000 -0.844 0.000 1.060 245 F HN -0.052 nan 8.300 nan 0.000 0.493 246 N N 0.351 118.602 118.700 -0.748 0.000 2.354 246 N HA -0.068 4.655 4.740 -0.027 0.000 0.179 246 N C 0.011 175.103 175.510 -0.697 0.000 1.021 246 N CA 0.354 52.722 53.050 -1.136 0.000 0.887 246 N CB -0.077 38.001 38.487 -0.682 0.000 0.974 246 N HN 0.263 nan 8.380 nan 0.000 0.437 247 N N -0.172 118.286 118.700 -0.404 0.000 2.604 247 N HA 0.049 4.772 4.740 -0.027 0.000 0.297 247 N C 1.077 176.381 175.510 -0.343 0.000 1.266 247 N CA -0.445 52.442 53.050 -0.272 0.000 0.961 247 N CB -0.219 38.129 38.487 -0.232 0.000 1.166 247 N HN 0.054 nan 8.380 nan 0.000 0.601 248 Y N -0.815 119.427 120.300 -0.096 0.000 2.228 248 Y HA 0.005 4.539 4.550 -0.027 0.000 0.285 248 Y C -1.228 174.431 175.900 -0.403 0.000 1.178 248 Y CA 0.952 58.828 58.100 -0.374 0.000 1.202 248 Y CB -2.272 36.096 38.460 -0.152 0.000 0.974 248 Y HN 0.437 nan 8.280 nan 0.000 0.527 249 P HA -0.184 nan 4.420 nan 0.000 0.219 249 P C 1.861 179.061 177.300 -0.167 0.000 1.146 249 P CA 1.291 64.325 63.100 -0.110 0.000 0.808 249 P CB -0.103 31.498 31.700 -0.165 0.000 0.779 250 L N -1.707 119.367 121.223 -0.249 0.000 2.081 250 L HA -0.155 4.169 4.340 -0.027 0.000 0.212 250 L C 1.753 178.329 176.870 -0.490 0.000 1.080 250 L CA 2.065 56.720 54.840 -0.308 0.000 0.754 250 L CB -1.061 40.743 42.059 -0.425 0.000 0.893 250 L HN -0.099 nan 8.230 nan 0.000 0.433 251 F N -2.360 117.443 119.950 -0.245 0.000 2.559 251 F HA 0.149 4.660 4.527 -0.027 0.000 0.286 251 F C 2.008 177.611 175.800 -0.328 0.000 1.108 251 F CA 0.176 58.016 58.000 -0.268 0.000 1.436 251 F CB -0.234 38.570 39.000 -0.327 0.000 1.130 251 F HN -0.138 nan 8.300 nan 0.000 0.584 252 L N -0.305 120.728 121.223 -0.316 0.000 2.270 252 L HA -0.076 4.248 4.340 -0.027 0.000 0.210 252 L C 1.922 178.475 176.870 -0.529 0.000 1.104 252 L CA 0.790 55.373 54.840 -0.429 0.000 0.804 252 L CB -0.537 41.134 42.059 -0.647 0.000 0.937 252 L HN 0.151 nan 8.230 nan 0.000 0.450 253 N N 0.076 118.572 118.700 -0.339 0.000 2.084 253 N HA -0.135 4.589 4.740 -0.027 0.000 0.190 253 N C -0.948 174.540 175.510 -0.037 0.000 1.030 253 N CA 1.517 54.569 53.050 0.003 0.000 0.849 253 N CB -0.586 37.988 38.487 0.145 0.000 1.012 253 N HN 0.065 nan 8.380 nan 0.000 0.423 254 P HA -0.116 nan 4.420 nan 0.000 0.214 254 P C 1.214 178.446 177.300 -0.113 0.000 1.163 254 P CA 1.192 64.174 63.100 -0.195 0.000 0.889 254 P CB 0.056 31.555 31.700 -0.336 0.000 0.790 255 I N -2.836 117.656 120.570 -0.130 0.000 2.179 255 I HA -0.269 3.885 4.170 -0.027 0.000 0.242 255 I C 2.113 178.078 176.117 -0.253 0.000 1.088 255 I CA 1.692 62.878 61.300 -0.191 0.000 1.357 255 I CB -0.487 37.365 38.000 -0.246 0.000 1.051 255 I HN -0.055 nan 8.210 nan 0.000 0.409 256 Y N -0.101 120.170 120.300 -0.048 0.000 2.476 256 Y HA 0.090 4.623 4.550 -0.027 0.000 0.283 256 Y C 2.251 178.196 175.900 0.074 0.000 1.109 256 Y CA 0.640 58.761 58.100 0.034 0.000 1.246 256 Y CB 0.104 38.625 38.460 0.101 0.000 1.068 256 Y HN -0.035 nan 8.280 nan 0.000 0.552 257 R N -1.488 119.133 120.500 0.202 0.000 2.419 257 R HA 0.295 4.619 4.340 -0.027 0.000 0.235 257 R C 1.072 177.419 176.300 0.077 0.000 0.899 257 R CA 0.619 56.814 56.100 0.159 0.000 1.048 257 R CB 0.833 31.255 30.300 0.204 0.000 1.182 257 R HN 0.248 nan 8.270 nan 0.000 0.544 258 G N 1.901 110.719 108.800 0.029 0.000 2.137 258 G HA2 -0.236 3.708 3.960 -0.027 0.000 0.237 258 G HA3 -0.236 3.708 3.960 -0.027 0.000 0.237 258 G C -0.486 174.411 174.900 -0.006 0.000 1.002 258 G CA 0.516 45.615 45.100 -0.003 0.000 0.702 258 G HN 0.362 nan 8.290 nan 0.000 0.515 259 D N -1.937 118.454 120.400 -0.016 0.000 2.639 259 D HA 0.492 5.116 4.640 -0.027 0.000 0.271 259 D C -0.271 175.981 176.300 -0.080 0.000 1.254 259 D CA -0.655 53.347 54.000 0.003 0.000 0.810 259 D CB 0.637 41.501 40.800 0.106 0.000 1.351 259 D HN -0.053 nan 8.370 nan 0.000 0.427 260 Y N 0.447 120.817 120.300 0.116 0.000 2.457 260 Y HA 0.269 4.802 4.550 -0.027 0.000 0.341 260 Y C -1.414 174.511 175.900 0.041 0.000 1.240 260 Y CA -0.994 57.119 58.100 0.023 0.000 1.437 260 Y CB -0.196 38.227 38.460 -0.062 0.000 1.328 260 Y HN 0.081 nan 8.280 nan 0.000 0.588 261 P HA -0.031 nan 4.420 nan 0.000 0.267 261 P C 0.275 177.651 177.300 0.125 0.000 1.200 261 P CA 0.130 63.313 63.100 0.138 0.000 0.772 261 P CB 0.537 32.290 31.700 0.089 0.000 0.855 262 E N 2.208 122.471 120.200 0.105 0.000 2.153 262 E HA -0.149 4.185 4.350 -0.027 0.000 0.194 262 E C 1.253 177.909 176.600 0.093 0.000 0.988 262 E CA 1.124 57.577 56.400 0.090 0.000 0.811 262 E CB -0.692 29.051 29.700 0.072 0.000 0.746 262 E HN 0.357 nan 8.360 nan 0.000 0.466 263 L N 0.963 122.258 121.223 0.120 0.000 2.179 263 L HA -0.056 4.267 4.340 -0.027 0.000 0.208 263 L C 2.477 179.513 176.870 0.276 0.000 1.096 263 L CA 0.222 55.180 54.840 0.196 0.000 0.779 263 L CB -0.176 42.040 42.059 0.261 0.000 0.922 263 L HN 0.061 nan 8.230 nan 0.000 0.443 264 V N 0.491 120.507 119.914 0.171 0.000 2.287 264 V HA -0.308 3.796 4.120 -0.027 0.000 0.248 264 V C 2.414 178.524 176.094 0.026 0.000 1.053 264 V CA 1.783 64.171 62.300 0.147 0.000 1.027 264 V CB -0.392 31.490 31.823 0.098 0.000 0.646 264 V HN 0.352 nan 8.190 nan 0.000 0.447 265 L N -0.338 120.884 121.223 -0.002 0.000 2.093 265 L HA -0.183 4.140 4.340 -0.027 0.000 0.208 265 L C 2.601 179.407 176.870 -0.107 0.000 1.085 265 L CA 1.795 56.581 54.840 -0.091 0.000 0.755 265 L CB -0.519 41.542 42.059 0.004 0.000 0.904 265 L HN 0.430 nan 8.230 nan 0.000 0.435 266 E N 0.053 120.244 120.200 -0.015 0.000 2.077 266 E HA -0.270 4.063 4.350 -0.027 0.000 0.193 266 E C 2.125 178.693 176.600 -0.053 0.000 0.989 266 E CA 1.301 57.684 56.400 -0.028 0.000 0.800 266 E CB -0.059 29.653 29.700 0.021 0.000 0.746 266 E HN 0.382 nan 8.360 nan 0.000 0.452 267 F N 0.397 120.250 119.950 -0.161 0.000 2.163 267 F HA 0.064 4.575 4.527 -0.027 0.000 0.297 267 F C 1.560 177.120 175.800 -0.399 0.000 1.094 267 F CA 1.622 59.483 58.000 -0.232 0.000 1.290 267 F CB 0.012 38.936 39.000 -0.126 0.000 1.017 267 F HN 0.038 nan 8.300 nan 0.000 0.483 268 A N -0.522 121.877 122.820 -0.703 0.000 2.603 268 A HA 0.271 4.575 4.320 -0.027 0.000 0.277 268 A C 1.865 178.824 177.584 -1.042 0.000 1.158 268 A CA -0.197 51.109 52.037 -1.218 0.000 0.962 268 A CB -0.568 17.467 19.000 -1.609 0.000 1.189 268 A HN 0.305 nan 8.150 nan 0.000 0.552 269 R N 0.561 120.643 120.500 -0.697 0.000 2.105 269 R HA -0.205 4.119 4.340 -0.027 0.000 0.239 269 R C 1.828 177.812 176.300 -0.527 0.000 1.135 269 R CA 1.952 57.750 56.100 -0.503 0.000 0.967 269 R CB -0.023 30.111 30.300 -0.277 0.000 0.861 269 R HN 0.437 nan 8.270 nan 0.000 0.442 270 E N -0.248 119.520 120.200 -0.721 0.000 2.204 270 E HA -0.196 4.137 4.350 -0.027 0.000 0.195 270 E C 0.939 177.173 176.600 -0.610 0.000 0.990 270 E CA 1.500 57.514 56.400 -0.643 0.000 0.821 270 E CB -0.166 29.076 29.700 -0.762 0.000 0.750 270 E HN 0.514 nan 8.360 nan 0.000 0.477 271 Y N -0.450 119.457 120.300 -0.656 0.000 2.500 271 Y HA 0.309 4.842 4.550 -0.027 0.000 0.270 271 Y C 0.730 176.408 175.900 -0.370 0.000 1.134 271 Y CA -0.281 57.385 58.100 -0.724 0.000 1.293 271 Y CB -0.204 37.724 38.460 -0.886 0.000 1.063 271 Y HN -0.070 nan 8.280 nan 0.000 0.534 272 L N 1.956 122.997 121.223 -0.304 0.000 2.418 272 L HA 0.271 4.595 4.340 -0.027 0.000 0.265 272 L C -2.021 174.793 176.870 -0.092 0.000 1.143 272 L CA -2.033 52.657 54.840 -0.251 0.000 0.809 272 L CB 0.413 42.140 42.059 -0.553 0.000 1.124 272 L HN -0.135 nan 8.230 nan 0.000 0.456 273 P HA -0.051 nan 4.420 nan 0.000 0.265 273 P C -0.637 176.704 177.300 0.068 0.000 1.187 273 P CA 0.036 63.144 63.100 0.014 0.000 0.766 273 P CB 0.353 32.043 31.700 -0.016 0.000 0.820 274 E N 2.994 123.226 120.200 0.053 0.000 2.414 274 E HA -0.070 4.264 4.350 -0.027 0.000 0.263 274 E C 0.246 176.862 176.600 0.026 0.000 1.000 274 E CA 0.097 56.523 56.400 0.044 0.000 0.914 274 E CB -0.105 29.608 29.700 0.022 0.000 0.948 274 E HN 0.406 nan 8.360 nan 0.000 0.444 275 N N 2.084 120.775 118.700 -0.014 0.000 2.782 275 N HA -0.293 4.431 4.740 -0.027 0.000 0.251 275 N C 0.578 176.019 175.510 -0.115 0.000 1.101 275 N CA 1.250 54.250 53.050 -0.084 0.000 0.764 275 N CB -2.053 36.409 38.487 -0.042 0.000 1.122 275 N HN 0.654 nan 8.380 nan 0.000 0.561 276 Y N 0.388 120.629 120.300 -0.100 0.000 2.241 276 Y HA -0.094 4.439 4.550 -0.027 0.000 0.286 276 Y C 2.129 178.038 175.900 0.015 0.000 1.166 276 Y CA 1.842 59.815 58.100 -0.212 0.000 1.203 276 Y CB -0.427 37.757 38.460 -0.460 0.000 0.977 276 Y HN 0.108 nan 8.280 nan 0.000 0.529 277 K N 0.347 120.181 120.400 -0.943 0.000 2.439 277 K HA -0.133 4.171 4.320 -0.027 0.000 0.197 277 K C 0.929 177.409 176.600 -0.199 0.000 1.041 277 K CA 1.117 57.041 56.287 -0.606 0.000 0.970 277 K CB -0.135 31.949 32.500 -0.693 0.000 0.773 277 K HN 0.351 nan 8.250 nan 0.000 0.479 278 D N 1.233 121.551 120.400 -0.137 0.000 2.218 278 D HA -0.141 4.482 4.640 -0.027 0.000 0.204 278 D C 0.869 177.178 176.300 0.014 0.000 0.976 278 D CA 1.038 55.009 54.000 -0.048 0.000 0.853 278 D CB -0.008 40.775 40.800 -0.029 0.000 0.939 278 D HN 0.235 nan 8.370 nan 0.000 0.481 279 D N -0.519 119.936 120.400 0.091 0.000 2.340 279 D HA -0.001 4.623 4.640 -0.027 0.000 0.220 279 D C 1.826 178.165 176.300 0.066 0.000 1.039 279 D CA 0.042 54.110 54.000 0.113 0.000 0.866 279 D CB 0.164 41.106 40.800 0.236 0.000 0.913 279 D HN 0.162 nan 8.370 nan 0.000 0.523 280 M N 0.681 120.313 119.600 0.053 0.000 2.254 280 M HA -0.089 4.374 4.480 -0.027 0.000 0.265 280 M C 2.278 178.573 176.300 -0.007 0.000 1.066 280 M CA 0.816 56.127 55.300 0.018 0.000 1.123 280 M CB -0.682 31.920 32.600 0.004 0.000 1.388 280 M HN 0.010 nan 8.290 nan 0.000 0.425 281 S N -0.063 115.633 115.700 -0.007 0.000 2.402 281 S HA -0.126 4.327 4.470 -0.027 0.000 0.229 281 S C 1.637 176.229 174.600 -0.013 0.000 1.021 281 S CA 1.171 59.365 58.200 -0.011 0.000 0.974 281 S CB -0.252 62.942 63.200 -0.010 0.000 0.800 281 S HN 0.402 nan 8.310 nan 0.000 0.484 282 E N 1.530 121.724 120.200 -0.010 0.000 2.106 282 E HA 0.132 4.465 4.350 -0.027 0.000 0.192 282 E C 1.884 178.471 176.600 -0.021 0.000 0.984 282 E CA 1.058 57.449 56.400 -0.015 0.000 0.806 282 E CB -0.490 29.205 29.700 -0.009 0.000 0.750 282 E HN 0.591 nan 8.360 nan 0.000 0.458 283 I N 1.107 121.666 120.570 -0.019 0.000 2.423 283 I HA -0.287 3.867 4.170 -0.027 0.000 0.254 283 I C 1.789 177.896 176.117 -0.018 0.000 1.151 283 I CA 1.139 62.431 61.300 -0.013 0.000 1.421 283 I CB -0.184 37.794 38.000 -0.037 0.000 1.079 283 I HN 0.135 nan 8.210 nan 0.000 0.431 284 Q N 0.637 120.415 119.800 -0.038 0.000 2.515 284 Q HA -0.091 4.232 4.340 -0.027 0.000 0.214 284 Q C 0.432 176.389 176.000 -0.072 0.000 0.971 284 Q CA -0.023 55.742 55.803 -0.063 0.000 0.952 284 Q CB -0.191 28.523 28.738 -0.040 0.000 0.999 284 Q HN 0.331 nan 8.270 nan 0.000 0.524 285 E N 2.531 122.695 120.200 -0.059 0.000 2.708 285 E HA -0.137 4.197 4.350 -0.027 0.000 0.260 285 E C -0.355 176.194 176.600 -0.085 0.000 0.937 285 E CA 0.449 56.808 56.400 -0.068 0.000 0.953 285 E CB 0.390 30.037 29.700 -0.089 0.000 0.915 285 E HN -0.078 nan 8.360 nan 0.000 0.487 286 K N 5.454 125.815 120.400 -0.066 0.000 2.416 286 K HA 0.086 4.390 4.320 -0.027 0.000 0.283 286 K C 0.135 176.699 176.600 -0.059 0.000 1.037 286 K CA -0.168 56.083 56.287 -0.060 0.000 0.995 286 K CB 0.029 32.523 32.500 -0.009 0.000 0.938 286 K HN 0.613 nan 8.250 nan 0.000 0.475 287 I N 0.530 121.059 120.570 -0.069 0.000 2.822 287 I HA 0.281 4.435 4.170 -0.027 0.000 0.312 287 I C -0.021 176.107 176.117 0.018 0.000 1.011 287 I CA -0.778 60.487 61.300 -0.058 0.000 1.105 287 I CB 1.587 39.544 38.000 -0.070 0.000 1.291 287 I HN 0.487 nan 8.210 nan 0.000 0.474 288 D N 2.251 122.662 120.400 0.018 0.000 2.338 288 D HA 0.180 4.803 4.640 -0.027 0.000 0.208 288 D C -0.179 176.327 176.300 0.342 0.000 0.997 288 D CA 1.210 55.318 54.000 0.180 0.000 0.880 288 D CB 0.475 41.416 40.800 0.236 0.000 0.980 288 D HN 0.559 nan 8.370 nan 0.000 0.509 289 F N -1.510 118.526 119.950 0.143 0.000 2.693 289 F HA 0.549 5.060 4.527 -0.026 0.000 0.309 289 F C -1.527 174.379 175.800 0.178 0.000 1.129 289 F CA -1.410 56.712 58.000 0.203 0.000 0.948 289 F CB 1.112 40.310 39.000 0.331 0.000 1.315 289 F HN -0.405 nan 8.300 nan 0.000 0.447 290 V N 2.164 122.298 119.914 0.366 0.000 2.370 290 V HA 0.710 4.814 4.120 -0.027 0.000 0.283 290 V C 0.428 176.748 176.094 0.376 0.000 1.023 290 V CA -0.368 62.078 62.300 0.243 0.000 0.857 290 V CB 1.181 33.159 31.823 0.259 0.000 0.985 290 V HN 1.133 nan 8.190 nan 0.000 0.443 291 G N 5.263 114.195 108.800 0.220 0.000 2.372 291 G HA2 0.635 4.579 3.960 -0.027 0.000 0.283 291 G HA3 0.635 4.579 3.960 -0.027 0.000 0.283 291 G C -0.871 174.116 174.900 0.145 0.000 1.177 291 G CA -0.433 44.811 45.100 0.241 0.000 0.842 291 G HN 0.595 nan 8.290 nan 0.000 0.503 292 L N 2.413 123.762 121.223 0.210 0.000 2.356 292 L HA 0.375 4.698 4.340 -0.027 0.000 0.277 292 L C -0.697 176.297 176.870 0.206 0.000 0.996 292 L CA -1.180 53.808 54.840 0.246 0.000 0.822 292 L CB 2.000 44.232 42.059 0.289 0.000 1.256 292 L HN 0.351 nan 8.230 nan 0.000 0.413 293 N N 2.058 120.879 118.700 0.200 0.000 2.473 293 N HA 0.483 5.207 4.740 -0.027 0.000 0.291 293 N C -1.388 174.254 175.510 0.219 0.000 1.083 293 N CA -0.243 52.896 53.050 0.147 0.000 0.951 293 N CB 1.707 40.286 38.487 0.154 0.000 1.164 293 N HN 0.436 nan 8.380 nan 0.000 0.480 294 Y N 1.151 121.399 120.300 -0.086 0.000 2.479 294 Y HA 0.344 4.877 4.550 -0.028 0.000 0.338 294 Y C -1.000 174.733 175.900 -0.277 0.000 1.055 294 Y CA -0.511 57.574 58.100 -0.025 0.000 1.023 294 Y CB 0.883 39.415 38.460 0.119 0.000 1.287 294 Y HN 0.587 nan 8.280 nan 0.000 0.447 295 Y N 1.656 121.515 120.300 -0.735 0.000 2.820 295 Y HA 0.306 4.840 4.550 -0.026 0.000 0.261 295 Y C 0.667 176.313 175.900 -0.423 0.000 1.123 295 Y CA 0.599 58.513 58.100 -0.310 0.000 1.217 295 Y CB 0.824 39.198 38.460 -0.144 0.000 1.432 295 Y HN 0.554 nan 8.280 nan 0.000 0.461 296 S N -0.779 114.526 115.700 -0.658 0.000 2.671 296 S HA 0.832 5.286 4.470 -0.027 0.000 0.277 296 S C -0.500 173.879 174.600 -0.369 0.000 1.165 296 S CA -0.356 57.648 58.200 -0.326 0.000 0.822 296 S CB 1.728 64.786 63.200 -0.237 0.000 1.150 296 S HN 0.323 nan 8.310 nan 0.000 0.479 297 G N -0.163 108.468 108.800 -0.282 0.000 2.498 297 G HA2 0.717 4.661 3.960 -0.027 0.000 0.312 297 G HA3 0.717 4.661 3.960 -0.027 0.000 0.312 297 G C -1.610 172.944 174.900 -0.577 0.000 1.230 297 G CA -0.623 44.313 45.100 -0.273 0.000 0.968 297 G HN 0.721 nan 8.290 nan 0.000 0.481 298 H N 0.279 119.269 119.070 -0.133 0.000 2.771 298 H HA 0.336 4.876 4.556 -0.027 0.000 0.361 298 H C -1.183 174.189 175.328 0.074 0.000 1.108 298 H CA -0.587 55.501 56.048 0.067 0.000 1.201 298 H CB 2.619 32.562 29.762 0.302 0.000 1.681 298 H HN 0.399 nan 8.280 nan 0.000 0.534 299 L N 3.704 125.059 121.223 0.220 0.000 2.326 299 L HA 0.386 4.710 4.340 -0.027 0.000 0.278 299 L C -0.185 176.784 176.870 0.165 0.000 1.092 299 L CA -0.312 54.605 54.840 0.129 0.000 0.810 299 L CB 0.804 42.918 42.059 0.091 0.000 1.153 299 L HN 0.502 nan 8.230 nan 0.000 0.439 300 V N 2.175 122.133 119.914 0.073 0.000 3.130 300 V HA 0.846 4.949 4.120 -0.027 0.000 0.310 300 V C -1.141 174.941 176.094 -0.021 0.000 1.158 300 V CA -0.836 61.448 62.300 -0.027 0.000 1.029 300 V CB 1.996 33.723 31.823 -0.160 0.000 1.057 300 V HN 0.923 nan 8.190 nan 0.000 0.436 301 K N 1.643 122.018 120.400 -0.043 0.000 2.536 301 K HA 0.612 4.915 4.320 -0.027 0.000 0.269 301 K C -1.391 175.223 176.600 0.024 0.000 0.965 301 K CA -0.698 55.595 56.287 0.010 0.000 0.860 301 K CB 2.290 34.801 32.500 0.019 0.000 1.423 301 K HN 0.735 nan 8.250 nan 0.000 0.438 302 F N 1.970 121.874 119.950 -0.077 0.000 2.459 302 F HA 0.306 4.816 4.527 -0.028 0.000 0.346 302 F C -0.531 175.225 175.800 -0.074 0.000 1.128 302 F CA 0.641 58.588 58.000 -0.088 0.000 1.268 302 F CB 0.879 39.836 39.000 -0.072 0.000 1.161 302 F HN 0.722 nan 8.300 nan 0.000 0.583 303 D N 6.853 126.717 120.400 -0.894 0.000 2.333 303 D HA 0.244 4.867 4.640 -0.027 0.000 0.225 303 D C -2.495 173.334 176.300 -0.786 0.000 1.345 303 D CA -1.554 52.041 54.000 -0.675 0.000 0.971 303 D CB 1.710 42.324 40.800 -0.311 0.000 1.451 303 D HN 0.144 nan 8.370 nan 0.000 0.561 304 P HA 0.048 nan 4.420 nan 0.000 0.230 304 P C 0.474 177.624 177.300 -0.251 0.000 1.158 304 P CA 0.600 63.401 63.100 -0.498 0.000 0.769 304 P CB 0.492 32.009 31.700 -0.305 0.000 0.807 305 D N -1.097 119.170 120.400 -0.221 0.000 2.327 305 D HA 0.105 4.729 4.640 -0.027 0.000 0.205 305 D C 1.186 177.425 176.300 -0.101 0.000 0.989 305 D CA 0.360 54.286 54.000 -0.125 0.000 0.873 305 D CB -0.087 40.656 40.800 -0.096 0.000 0.955 305 D HN 0.087 nan 8.370 nan 0.000 0.515 309 K N -1.170 119.054 120.400 -0.293 0.000 3.088 309 K HA -0.184 4.119 4.320 -0.027 0.000 0.273 309 K C -0.405 176.026 176.600 -0.281 0.000 1.111 309 K CA 1.354 57.467 56.287 -0.290 0.000 0.803 309 K CB -1.725 30.691 32.500 -0.140 0.000 1.226 309 K HN 0.716 nan 8.250 nan 0.000 0.485 310 V N -0.027 119.727 119.914 -0.267 0.000 2.760 310 V HA 0.415 4.519 4.120 -0.027 0.000 0.309 310 V C -0.232 175.726 176.094 -0.227 0.000 1.077 310 V CA -0.803 61.360 62.300 -0.229 0.000 0.910 310 V CB 2.245 33.928 31.823 -0.233 0.000 1.008 310 V HN 0.125 nan 8.190 nan 0.000 0.424 311 S N 2.611 118.180 115.700 -0.219 0.000 2.568 311 S HA 0.813 5.267 4.470 -0.027 0.000 0.293 311 S C -0.883 173.594 174.600 -0.205 0.000 1.089 311 S CA -0.426 57.684 58.200 -0.150 0.000 0.945 311 S CB 1.488 64.658 63.200 -0.050 0.000 1.077 311 S HN 0.428 nan 8.310 nan 0.000 0.485 312 F N 1.512 121.487 119.950 0.042 0.000 2.382 312 F HA 0.565 5.076 4.527 -0.028 0.000 0.331 312 F C 0.549 176.390 175.800 0.069 0.000 1.121 312 F CA -0.543 57.505 58.000 0.080 0.000 1.183 312 F CB 0.909 39.966 39.000 0.096 0.000 1.207 312 F HN 0.265 nan 8.300 nan 0.000 0.555 313 V N -0.626 119.444 119.914 0.260 0.000 2.638 313 V HA 0.793 4.897 4.120 -0.027 0.000 0.306 313 V C -0.503 175.696 176.094 0.175 0.000 1.052 313 V CA -0.599 61.804 62.300 0.172 0.000 0.885 313 V CB 0.875 32.760 31.823 0.104 0.000 0.999 313 V HN 0.929 nan 8.190 nan 0.000 0.424 314 E N 4.882 125.168 120.200 0.143 0.000 2.360 314 E HA 0.580 4.914 4.350 -0.027 0.000 0.269 314 E C -0.062 176.599 176.600 0.101 0.000 1.022 314 E CA -0.301 56.175 56.400 0.127 0.000 0.887 314 E CB 0.684 30.447 29.700 0.105 0.000 0.990 314 E HN 0.909 nan 8.360 nan 0.000 0.426 315 R N 1.257 121.816 120.500 0.098 0.000 2.843 315 R HA 0.385 4.708 4.340 -0.027 0.000 0.232 315 R C 0.248 176.593 176.300 0.075 0.000 1.305 315 R CA -0.642 55.506 56.100 0.079 0.000 1.096 315 R CB 0.754 31.099 30.300 0.074 0.000 1.455 315 R HN 0.750 nan 8.270 nan 0.000 0.520 316 D N 0.178 120.618 120.400 0.066 0.000 1.865 316 D HA 0.102 4.726 4.640 -0.027 0.000 0.279 316 D C -0.143 176.204 176.300 0.077 0.000 1.015 316 D CA 0.747 54.786 54.000 0.065 0.000 0.925 316 D CB -0.017 40.817 40.800 0.056 0.000 1.252 316 D HN 0.270 nan 8.370 nan 0.000 0.480 317 L N -0.699 120.571 121.223 0.078 0.000 0.653 317 L HA -0.153 4.171 4.340 -0.027 0.000 0.357 317 L C -2.251 174.686 176.870 0.111 0.000 1.005 317 L CA -0.686 54.211 54.840 0.095 0.000 1.221 317 L CB -1.082 41.038 42.059 0.101 0.000 0.046 317 L HN 0.348 nan 8.230 nan 0.000 0.116 318 P HA 0.208 nan 4.420 nan 0.000 0.268 318 P C -0.901 176.520 177.300 0.201 0.000 1.204 318 P CA 0.180 63.374 63.100 0.158 0.000 0.768 318 P CB 0.803 32.604 31.700 0.169 0.000 0.842 319 K N 0.744 121.262 120.400 0.197 0.000 2.340 319 K HA 0.489 4.793 4.320 -0.027 0.000 0.244 319 K C 0.639 177.348 176.600 0.181 0.000 0.973 319 K CA -0.708 55.689 56.287 0.183 0.000 0.828 319 K CB 1.724 34.298 32.500 0.124 0.000 1.226 319 K HN 0.461 nan 8.250 nan 0.000 0.437 320 T N -2.247 112.321 114.554 0.023 0.000 2.810 320 T HA 0.286 4.619 4.350 -0.027 0.000 0.277 320 T C 1.315 175.852 174.700 -0.272 0.000 0.973 320 T CA -0.225 61.689 62.100 -0.309 0.000 0.949 320 T CB 1.122 69.602 68.868 -0.648 0.000 1.075 320 T HN 0.557 nan 8.240 nan 0.000 0.537 321 A N 0.274 122.852 122.820 -0.403 0.000 2.131 321 A HA 0.012 4.316 4.320 -0.027 0.000 0.220 321 A C 2.205 179.570 177.584 -0.364 0.000 1.158 321 A CA 1.065 52.929 52.037 -0.290 0.000 0.665 321 A CB -0.901 17.932 19.000 -0.279 0.000 0.795 321 A HN 0.757 nan 8.150 nan 0.000 0.460 322 M N -1.724 117.518 119.600 -0.596 0.000 2.595 322 M HA 0.113 4.577 4.480 -0.027 0.000 0.248 322 M C 1.578 177.517 176.300 -0.602 0.000 1.119 322 M CA 0.989 55.798 55.300 -0.819 0.000 1.079 322 M CB -0.952 30.569 32.600 -1.799 0.000 1.472 322 M HN 0.778 nan 8.290 nan 0.000 0.501 323 G N -0.320 108.294 108.800 -0.310 0.000 2.157 323 G HA2 -0.188 3.756 3.960 -0.027 0.000 0.248 323 G HA3 -0.188 3.756 3.960 -0.027 0.000 0.248 323 G C -0.553 174.435 174.900 0.147 0.000 0.979 323 G CA -0.288 44.781 45.100 -0.053 0.000 0.650 323 G HN 0.403 nan 8.290 nan 0.000 0.529 324 W N 1.844 123.146 121.300 0.003 0.000 2.338 324 W HA 0.604 5.247 4.660 -0.029 0.000 0.307 324 W C 0.535 177.079 176.519 0.041 0.000 1.167 324 W CA -1.699 55.652 57.345 0.011 0.000 1.208 324 W CB 0.188 29.658 29.460 0.016 0.000 1.228 324 W HN 0.239 nan 8.180 nan 0.000 0.499 325 E N 2.598 122.940 120.200 0.236 0.000 2.344 325 E HA 0.166 4.499 4.350 -0.027 0.000 0.270 325 E C -0.162 176.586 176.600 0.247 0.000 1.021 325 E CA -0.179 56.333 56.400 0.187 0.000 0.887 325 E CB 0.966 30.727 29.700 0.100 0.000 0.997 325 E HN 0.239 nan 8.360 nan 0.000 0.429 326 I N 3.387 124.138 120.570 0.302 0.000 2.322 326 I HA 0.065 4.219 4.170 -0.027 0.000 0.292 326 I C -0.567 175.704 176.117 0.257 0.000 1.060 326 I CA -0.362 61.167 61.300 0.381 0.000 1.309 326 I CB 0.485 38.748 38.000 0.439 0.000 1.415 326 I HN 0.213 nan 8.210 nan 0.000 0.492 327 V N 8.342 128.432 119.914 0.293 0.000 2.465 327 V HA 0.185 4.289 4.120 -0.027 0.000 0.263 327 V C -1.859 174.346 176.094 0.184 0.000 0.981 327 V CA -0.954 61.489 62.300 0.238 0.000 0.838 327 V CB 1.108 33.118 31.823 0.310 0.000 1.068 327 V HN 0.549 nan 8.190 nan 0.000 0.458 328 P HA -0.162 nan 4.420 nan 0.000 0.218 328 P C 1.607 178.761 177.300 -0.244 0.000 1.148 328 P CA 1.088 63.807 63.100 -0.635 0.000 0.822 328 P CB 0.314 31.656 31.700 -0.596 0.000 0.784 329 E N -0.173 119.971 120.200 -0.093 0.000 2.338 329 E HA -0.093 4.241 4.350 -0.027 0.000 0.197 329 E C 2.032 178.510 176.600 -0.204 0.000 1.007 329 E CA 1.431 57.797 56.400 -0.057 0.000 0.849 329 E CB -1.448 28.261 29.700 0.014 0.000 0.774 329 E HN 0.195 nan 8.360 nan 0.000 0.506 330 G N 2.047 110.670 108.800 -0.294 0.000 2.442 330 G HA2 -0.235 3.708 3.960 -0.027 0.000 0.219 330 G HA3 -0.235 3.708 3.960 -0.027 0.000 0.219 330 G C 1.593 176.058 174.900 -0.725 0.000 1.141 330 G CA 0.707 45.446 45.100 -0.601 0.000 0.763 330 G HN 0.355 nan 8.290 nan 0.000 0.554 331 I N -0.796 119.338 120.570 -0.726 0.000 2.830 331 I HA 0.000 4.154 4.170 -0.027 0.000 0.263 331 I C 2.256 178.327 176.117 -0.077 0.000 1.230 331 I CA 0.634 61.653 61.300 -0.468 0.000 1.480 331 I CB 0.061 38.016 38.000 -0.075 0.000 1.095 331 I HN 0.364 nan 8.210 nan 0.000 0.455 332 Y N -0.219 119.988 120.300 -0.154 0.000 2.201 332 Y HA -0.236 4.298 4.550 -0.026 0.000 0.292 332 Y C 2.168 178.026 175.900 -0.070 0.000 1.119 332 Y CA 1.335 59.388 58.100 -0.079 0.000 1.127 332 Y CB -0.880 37.542 38.460 -0.063 0.000 1.019 332 Y HN 0.277 nan 8.280 nan 0.000 0.514 333 W N 0.865 121.892 121.300 -0.455 0.000 2.318 333 W HA -0.291 4.352 4.660 -0.029 0.000 0.313 333 W C 2.068 178.405 176.519 -0.304 0.000 1.221 333 W CA 2.573 59.609 57.345 -0.515 0.000 1.266 333 W CB -0.456 28.617 29.460 -0.645 0.000 1.150 333 W HN 0.247 nan 8.180 nan 0.000 0.496 334 I N 0.124 120.754 120.570 0.100 0.000 2.439 334 I HA -0.180 3.973 4.170 -0.027 0.000 0.251 334 I C 2.168 178.308 176.117 0.038 0.000 1.139 334 I CA 1.443 62.878 61.300 0.226 0.000 1.438 334 I CB -0.456 37.789 38.000 0.408 0.000 1.085 334 I HN 0.005 nan 8.210 nan 0.000 0.427 335 L N -0.296 120.885 121.223 -0.069 0.000 2.109 335 L HA -0.122 4.202 4.340 -0.027 0.000 0.207 335 L C 2.423 179.168 176.870 -0.208 0.000 1.086 335 L CA 0.798 55.586 54.840 -0.087 0.000 0.760 335 L CB -0.583 41.459 42.059 -0.029 0.000 0.910 335 L HN 0.067 nan 8.230 nan 0.000 0.437 336 K N 0.283 120.452 120.400 -0.385 0.000 2.007 336 K HA -0.153 4.150 4.320 -0.027 0.000 0.206 336 K C 2.095 178.443 176.600 -0.420 0.000 1.047 336 K CA 1.117 57.131 56.287 -0.455 0.000 0.937 336 K CB -0.214 31.861 32.500 -0.707 0.000 0.718 336 K HN -0.008 nan 8.250 nan 0.000 0.438 337 K N 1.189 121.247 120.400 -0.570 0.000 2.103 337 K HA -0.099 4.205 4.320 -0.027 0.000 0.207 337 K C 1.990 178.497 176.600 -0.155 0.000 1.048 337 K CA 0.810 56.795 56.287 -0.504 0.000 0.930 337 K CB -0.461 31.466 32.500 -0.955 0.000 0.716 337 K HN -0.050 nan 8.250 nan 0.000 0.444 338 V N 0.735 120.566 119.914 -0.138 0.000 2.427 338 V HA -0.203 3.901 4.120 -0.027 0.000 0.248 338 V C 2.227 178.198 176.094 -0.206 0.000 1.051 338 V CA 1.776 63.895 62.300 -0.300 0.000 1.048 338 V CB -0.271 31.201 31.823 -0.584 0.000 0.666 338 V HN 0.373 nan 8.190 nan 0.000 0.456 339 K N -0.306 119.981 120.400 -0.188 0.000 2.025 339 K HA -0.203 4.101 4.320 -0.027 0.000 0.207 339 K C 2.048 178.544 176.600 -0.174 0.000 1.049 339 K CA 1.994 58.184 56.287 -0.161 0.000 0.933 339 K CB -0.163 32.249 32.500 -0.147 0.000 0.714 339 K HN 0.612 nan 8.250 nan 0.000 0.438 340 E N 0.259 120.341 120.200 -0.196 0.000 2.110 340 E HA -0.182 4.152 4.350 -0.027 0.000 0.193 340 E C 1.901 178.366 176.600 -0.224 0.000 0.988 340 E CA 1.413 57.696 56.400 -0.194 0.000 0.804 340 E CB 0.135 29.709 29.700 -0.211 0.000 0.745 340 E HN 0.406 nan 8.360 nan 0.000 0.458 341 E N -0.946 119.089 120.200 -0.275 0.000 2.102 341 E HA -0.056 4.278 4.350 -0.027 0.000 0.190 341 E C 0.924 177.042 176.600 -0.803 0.000 0.971 341 E CA 0.711 56.807 56.400 -0.507 0.000 0.821 341 E CB 0.308 29.727 29.700 -0.467 0.000 0.777 341 E HN 0.301 nan 8.360 nan 0.000 0.460 342 Y N -0.779 119.412 120.300 -0.182 0.000 2.448 342 Y HA 0.212 4.745 4.550 -0.028 0.000 0.257 342 Y C 0.214 175.821 175.900 -0.490 0.000 1.089 342 Y CA -0.486 57.380 58.100 -0.390 0.000 1.245 342 Y CB 0.383 38.545 38.460 -0.496 0.000 1.282 342 Y HN -0.110 nan 8.280 nan 0.000 0.529 343 N N 1.373 119.943 118.700 -0.217 0.000 2.688 343 N HA -0.132 4.591 4.740 -0.027 0.000 0.258 343 N C -2.824 172.586 175.510 -0.166 0.000 1.016 343 N CA 0.119 53.066 53.050 -0.171 0.000 0.747 343 N CB -0.379 38.028 38.487 -0.133 0.000 0.895 343 N HN 0.154 nan 8.380 nan 0.000 0.543 344 P HA 0.109 nan 4.420 nan 0.000 0.269 344 P C -1.791 175.544 177.300 0.059 0.000 1.215 344 P CA -0.955 62.148 63.100 0.004 0.000 0.780 344 P CB 0.470 32.225 31.700 0.092 0.000 0.898 345 P HA 0.033 nan 4.420 nan 0.000 0.221 345 P C 0.029 177.391 177.300 0.105 0.000 1.155 345 P CA 1.246 64.409 63.100 0.105 0.000 0.812 345 P CB 0.685 32.465 31.700 0.133 0.000 0.801 346 E N -0.861 119.438 120.200 0.165 0.000 2.293 346 E HA 0.503 4.837 4.350 -0.027 0.000 0.270 346 E C -1.291 175.421 176.600 0.187 0.000 0.879 346 E CA -0.944 55.537 56.400 0.135 0.000 0.756 346 E CB 3.011 32.834 29.700 0.205 0.000 1.208 346 E HN -0.292 nan 8.360 nan 0.000 0.428 347 V N 2.398 122.335 119.914 0.038 0.000 2.735 347 V HA 0.475 4.579 4.120 -0.027 0.000 0.310 347 V C -1.350 174.704 176.094 -0.068 0.000 1.061 347 V CA -0.817 61.547 62.300 0.107 0.000 0.913 347 V CB 1.219 33.080 31.823 0.063 0.000 1.005 347 V HN 0.590 nan 8.190 nan 0.000 0.428 348 Y N 2.637 123.022 120.300 0.143 0.000 2.477 348 Y HA 0.557 5.090 4.550 -0.028 0.000 0.347 348 Y C -0.057 175.921 175.900 0.130 0.000 0.981 348 Y CA -1.043 57.103 58.100 0.077 0.000 1.033 348 Y CB 1.921 40.373 38.460 -0.013 0.000 1.245 348 Y HN 0.347 nan 8.280 nan 0.000 0.455 349 I N 3.288 124.040 120.570 0.303 0.000 2.308 349 I HA 0.049 4.203 4.170 -0.027 0.000 0.293 349 I C 1.103 177.339 176.117 0.198 0.000 1.078 349 I CA 0.177 61.624 61.300 0.246 0.000 1.292 349 I CB 0.506 38.684 38.000 0.297 0.000 1.423 349 I HN 0.827 nan 8.210 nan 0.000 0.493 350 T N 2.446 117.074 114.554 0.122 0.000 3.067 350 T HA 0.216 4.550 4.350 -0.027 0.000 0.257 350 T C 0.567 175.277 174.700 0.017 0.000 1.105 350 T CA 0.177 62.259 62.100 -0.029 0.000 1.104 350 T CB 0.376 69.187 68.868 -0.096 0.000 0.925 350 T HN 0.551 nan 8.240 nan 0.000 0.498 351 E N 0.823 121.049 120.200 0.044 0.000 2.335 351 E HA 0.464 4.798 4.350 -0.027 0.000 0.280 351 E C -1.445 175.081 176.600 -0.124 0.000 0.918 351 E CA -0.737 55.703 56.400 0.067 0.000 0.765 351 E CB 2.014 31.781 29.700 0.112 0.000 1.218 351 E HN 0.232 nan 8.360 nan 0.000 0.425 352 N N 1.578 120.209 118.700 -0.116 0.000 2.446 352 N HA 0.601 5.324 4.740 -0.027 0.000 0.272 352 N C -1.345 174.243 175.510 0.130 0.000 1.127 352 N CA -0.298 52.652 53.050 -0.166 0.000 0.896 352 N CB 2.254 40.761 38.487 0.033 0.000 1.658 352 N HN 0.649 nan 8.380 nan 0.000 0.483 353 G N 0.509 109.444 108.800 0.225 0.000 2.356 353 G HA2 0.682 4.626 3.960 -0.027 0.000 0.294 353 G HA3 0.682 4.626 3.960 -0.027 0.000 0.294 353 G C -2.148 172.793 174.900 0.068 0.000 1.423 353 G CA -0.058 45.272 45.100 0.384 0.000 0.806 353 G HN 0.717 nan 8.290 nan 0.000 0.527 354 A N -1.241 121.482 122.820 -0.162 0.000 2.572 354 A HA 1.028 5.332 4.320 -0.027 0.000 0.295 354 A C -0.317 176.679 177.584 -0.980 0.000 1.072 354 A CA 0.173 51.776 52.037 -0.723 0.000 0.691 354 A CB 1.508 19.789 19.000 -1.200 0.000 1.291 354 A HN 2.452 nan 8.150 nan 0.000 0.404 355 A N 0.784 122.735 122.820 -1.449 0.000 2.304 355 A HA 0.882 5.185 4.320 -0.027 0.000 0.323 355 A C -1.239 175.692 177.584 -1.089 0.000 1.195 355 A CA -0.235 51.017 52.037 -1.308 0.000 0.826 355 A CB 0.172 18.267 19.000 -1.508 0.000 1.184 355 A HN 0.860 nan 8.150 nan 0.000 0.496 356 F N -0.057 119.722 119.950 -0.284 0.000 2.613 356 F HA 0.311 4.822 4.527 -0.027 0.000 0.310 356 F C -0.051 175.692 175.800 -0.095 0.000 1.085 356 F CA -0.993 56.914 58.000 -0.154 0.000 0.945 356 F CB 1.906 40.848 39.000 -0.096 0.000 1.298 356 F HN 0.596 nan 8.300 nan 0.000 0.455 357 D N 2.119 122.612 120.400 0.154 0.000 2.482 357 D HA 0.027 4.651 4.640 -0.027 0.000 0.244 357 D C -0.620 175.745 176.300 0.108 0.000 1.242 357 D CA 0.208 54.265 54.000 0.095 0.000 1.097 357 D CB -0.367 40.474 40.800 0.069 0.000 1.109 357 D HN 0.250 nan 8.370 nan 0.000 0.510 358 D N 1.427 121.908 120.400 0.135 0.000 2.382 358 D HA 0.161 4.785 4.640 -0.027 0.000 0.245 358 D C 0.170 176.545 176.300 0.125 0.000 1.120 358 D CA -0.108 53.980 54.000 0.146 0.000 0.890 358 D CB 1.542 42.481 40.800 0.232 0.000 1.201 358 D HN 0.161 nan 8.370 nan 0.000 0.433 359 V N -1.107 118.811 119.914 0.006 0.000 2.709 359 V HA 0.434 4.537 4.120 -0.027 0.000 0.308 359 V C -0.121 175.840 176.094 -0.223 0.000 1.062 359 V CA -1.107 61.151 62.300 -0.069 0.000 0.901 359 V CB 1.630 33.433 31.823 -0.033 0.000 1.003 359 V HN 0.206 nan 8.190 nan 0.000 0.425 360 V N 3.148 122.876 119.914 -0.310 0.000 2.405 360 V HA 0.368 4.471 4.120 -0.027 0.000 0.264 360 V C 0.847 176.823 176.094 -0.198 0.000 1.048 360 V CA 0.265 62.355 62.300 -0.351 0.000 0.966 360 V CB 0.420 32.003 31.823 -0.400 0.000 1.015 360 V HN 1.000 nan 8.190 nan 0.000 0.477 361 S N 3.224 118.809 115.700 -0.192 0.000 2.632 361 S HA 0.191 4.644 4.470 -0.027 0.000 0.267 361 S C 1.195 175.745 174.600 -0.084 0.000 1.276 361 S CA -0.606 57.532 58.200 -0.103 0.000 0.998 361 S CB 1.102 64.267 63.200 -0.059 0.000 0.953 361 S HN 0.868 nan 8.310 nan 0.000 0.547 362 E N 0.740 120.916 120.200 -0.039 0.000 2.333 362 E HA -0.179 4.155 4.350 -0.027 0.000 0.198 362 E C 0.784 177.367 176.600 -0.028 0.000 1.007 362 E CA 1.151 57.532 56.400 -0.032 0.000 0.845 362 E CB -0.162 29.528 29.700 -0.016 0.000 0.766 362 E HN 0.647 nan 8.360 nan 0.000 0.507 363 D N -0.828 119.562 120.400 -0.017 0.000 2.378 363 D HA -0.004 4.619 4.640 -0.027 0.000 0.227 363 D C 1.253 177.528 176.300 -0.040 0.000 1.012 363 D CA 0.709 54.705 54.000 -0.007 0.000 0.905 363 D CB -0.140 40.693 40.800 0.055 0.000 0.895 363 D HN 0.163 nan 8.370 nan 0.000 0.532 364 G N -0.111 108.644 108.800 -0.075 0.000 2.148 364 G HA2 -0.294 3.650 3.960 -0.027 0.000 0.254 364 G HA3 -0.294 3.650 3.960 -0.027 0.000 0.254 364 G C 0.135 174.967 174.900 -0.115 0.000 0.981 364 G CA 0.048 45.095 45.100 -0.088 0.000 0.670 364 G HN 0.377 nan 8.290 nan 0.000 0.528 365 R N -0.940 119.455 120.500 -0.174 0.000 2.919 365 R HA 0.755 5.079 4.340 -0.027 0.000 0.260 365 R C -0.703 175.360 176.300 -0.395 0.000 1.067 365 R CA -0.851 55.112 56.100 -0.229 0.000 1.003 365 R CB 1.725 31.898 30.300 -0.211 0.000 1.192 365 R HN 0.247 nan 8.270 nan 0.000 0.488 366 V N 2.744 122.451 119.914 -0.344 0.000 2.376 366 V HA 0.223 4.327 4.120 -0.027 0.000 0.287 366 V C -0.406 175.542 176.094 -0.243 0.000 1.015 366 V CA -0.797 61.318 62.300 -0.307 0.000 0.834 366 V CB 1.212 32.922 31.823 -0.189 0.000 1.001 366 V HN 0.558 nan 8.190 nan 0.000 0.428 367 H N 4.405 123.468 119.070 -0.011 0.000 2.914 367 H HA 0.232 4.771 4.556 -0.028 0.000 0.264 367 H C -0.224 175.089 175.328 -0.024 0.000 1.433 367 H CA -0.637 55.409 56.048 -0.003 0.000 1.342 367 H CB 0.380 30.132 29.762 -0.017 0.000 1.582 367 H HN 0.744 nan 8.280 nan 0.000 0.525 368 D N 2.025 122.467 120.400 0.071 0.000 2.943 368 D HA -0.028 4.596 4.640 -0.027 0.000 0.249 368 D C 1.192 177.470 176.300 -0.036 0.000 1.231 368 D CA -0.551 53.457 54.000 0.012 0.000 0.979 368 D CB 0.698 41.531 40.800 0.055 0.000 1.053 368 D HN 0.234 nan 8.370 nan 0.000 0.504 369 Q N 1.889 121.650 119.800 -0.065 0.000 2.170 369 Q HA -0.236 4.087 4.340 -0.027 0.000 0.203 369 Q C 1.302 177.191 176.000 -0.185 0.000 0.976 369 Q CA 1.939 57.672 55.803 -0.118 0.000 0.858 369 Q CB -0.167 28.512 28.738 -0.098 0.000 0.907 369 Q HN 0.468 nan 8.270 nan 0.000 0.433 370 N N -0.309 118.205 118.700 -0.310 0.000 2.166 370 N HA -0.208 4.516 4.740 -0.027 0.000 0.186 370 N C 1.599 176.939 175.510 -0.284 0.000 1.019 370 N CA 1.647 54.368 53.050 -0.548 0.000 0.856 370 N CB -0.529 37.207 38.487 -1.252 0.000 0.993 370 N HN 0.273 nan 8.380 nan 0.000 0.426 371 R N 0.420 120.882 120.500 -0.062 0.000 2.055 371 R HA 0.110 4.433 4.340 -0.027 0.000 0.228 371 R C 2.302 178.687 176.300 0.143 0.000 1.143 371 R CA 0.963 57.232 56.100 0.283 0.000 0.945 371 R CB -0.471 29.988 30.300 0.265 0.000 0.841 371 R HN 0.331 nan 8.270 nan 0.000 0.429 372 I N 1.223 121.740 120.570 -0.088 0.000 2.185 372 I HA -0.365 3.788 4.170 -0.027 0.000 0.246 372 I C 0.995 176.874 176.117 -0.396 0.000 1.088 372 I CA 2.155 63.163 61.300 -0.486 0.000 1.347 372 I CB -0.227 37.341 38.000 -0.720 0.000 1.041 372 I HN 0.277 nan 8.210 nan 0.000 0.415 373 D N -0.030 120.268 120.400 -0.170 0.000 2.104 373 D HA -0.261 4.362 4.640 -0.027 0.000 0.194 373 D C 1.863 178.232 176.300 0.115 0.000 0.994 373 D CA 1.752 55.719 54.000 -0.056 0.000 0.830 373 D CB -0.552 40.232 40.800 -0.027 0.000 0.959 373 D HN 0.546 nan 8.370 nan 0.000 0.452 374 Y N 1.177 121.571 120.300 0.156 0.000 2.030 374 Y HA -0.243 4.291 4.550 -0.028 0.000 0.274 374 Y C 2.180 178.335 175.900 0.425 0.000 1.153 374 Y CA 1.562 59.874 58.100 0.353 0.000 1.115 374 Y CB -0.564 38.149 38.460 0.422 0.000 0.969 374 Y HN -0.066 nan 8.280 nan 0.000 0.488 375 L N 0.292 121.857 121.223 0.571 0.000 1.933 375 L HA -0.347 3.976 4.340 -0.027 0.000 0.220 375 L C 2.558 179.724 176.870 0.493 0.000 1.078 375 L CA 2.132 57.326 54.840 0.590 0.000 0.773 375 L CB -0.973 41.462 42.059 0.627 0.000 0.890 375 L HN 0.181 nan 8.230 nan 0.000 0.434 376 K N -0.237 120.392 120.400 0.382 0.000 2.091 376 K HA -0.385 3.919 4.320 -0.027 0.000 0.225 376 K C 1.909 178.664 176.600 0.258 0.000 1.028 376 K CA 2.583 59.099 56.287 0.381 0.000 0.965 376 K CB -0.420 32.152 32.500 0.120 0.000 0.786 376 K HN 0.401 nan 8.250 nan 0.000 0.459 377 A N -0.238 122.671 122.820 0.148 0.000 1.972 377 A HA -0.183 4.121 4.320 -0.027 0.000 0.219 377 A C 1.737 179.318 177.584 -0.004 0.000 1.169 377 A CA 1.996 54.053 52.037 0.033 0.000 0.635 377 A CB -0.700 18.266 19.000 -0.058 0.000 0.810 377 A HN 0.598 nan 8.150 nan 0.000 0.446 378 H N -0.898 118.243 119.070 0.119 0.000 2.415 378 H HA 0.190 4.729 4.556 -0.028 0.000 0.297 378 H C 1.861 177.340 175.328 0.252 0.000 1.048 378 H CA 1.314 57.467 56.048 0.175 0.000 1.365 378 H CB -0.043 29.848 29.762 0.216 0.000 1.421 378 H HN 0.405 nan 8.280 nan 0.000 0.533 379 I N 0.055 120.839 120.570 0.356 0.000 2.361 379 I HA -0.182 3.972 4.170 -0.027 0.000 0.251 379 I C 2.492 178.853 176.117 0.406 0.000 1.133 379 I CA 1.218 62.674 61.300 0.260 0.000 1.413 379 I CB -0.295 37.820 38.000 0.191 0.000 1.073 379 I HN 0.372 nan 8.210 nan 0.000 0.424 380 G N -0.211 108.763 108.800 0.290 0.000 2.396 380 G HA2 -0.167 3.777 3.960 -0.027 0.000 0.214 380 G HA3 -0.167 3.777 3.960 -0.027 0.000 0.214 380 G C 1.558 176.606 174.900 0.246 0.000 1.166 380 G CA 0.081 45.319 45.100 0.230 0.000 0.793 380 G HN 0.274 nan 8.290 nan 0.000 0.533 381 Q N 0.447 120.349 119.800 0.170 0.000 2.167 381 Q HA -0.009 4.315 4.340 -0.027 0.000 0.202 381 Q C 2.925 179.053 176.000 0.214 0.000 0.970 381 Q CA 1.253 57.133 55.803 0.128 0.000 0.855 381 Q CB -0.332 28.438 28.738 0.053 0.000 0.911 381 Q HN 0.468 nan 8.270 nan 0.000 0.438 382 A N -0.057 122.937 122.820 0.290 0.000 1.930 382 A HA -0.169 4.135 4.320 -0.027 0.000 0.217 382 A C 1.809 179.544 177.584 0.252 0.000 1.175 382 A CA 1.034 53.266 52.037 0.326 0.000 0.627 382 A CB -0.952 18.313 19.000 0.441 0.000 0.815 382 A HN 0.548 nan 8.150 nan 0.000 0.443 383 W N 1.030 122.336 121.300 0.011 0.000 2.355 383 W HA -0.206 4.448 4.660 -0.011 0.000 0.309 383 W C 2.190 178.551 176.519 -0.264 0.000 1.206 383 W CA 2.223 59.281 57.345 -0.479 0.000 1.284 383 W CB -0.067 29.014 29.460 -0.631 0.000 1.145 383 W HN 0.288 nan 8.180 nan 0.000 0.502 384 K N 0.244 120.668 120.400 0.040 0.000 2.074 384 K HA -0.233 4.071 4.320 -0.027 0.000 0.209 384 K C 2.094 178.629 176.600 -0.107 0.000 1.048 384 K CA 1.915 58.139 56.287 -0.105 0.000 0.926 384 K CB -0.531 31.947 32.500 -0.037 0.000 0.713 384 K HN 0.180 nan 8.250 nan 0.000 0.444 385 A N 1.414 124.269 122.820 0.059 0.000 1.873 385 A HA -0.116 4.188 4.320 -0.027 0.000 0.215 385 A C 2.082 179.606 177.584 -0.099 0.000 1.186 385 A CA 1.473 53.557 52.037 0.079 0.000 0.616 385 A CB -0.571 18.490 19.000 0.101 0.000 0.823 385 A HN 0.362 nan 8.150 nan 0.000 0.442 386 I N -0.190 120.262 120.570 -0.196 0.000 2.248 386 I HA -0.312 3.842 4.170 -0.027 0.000 0.248 386 I C 2.426 178.332 176.117 -0.352 0.000 1.107 386 I CA 1.323 62.461 61.300 -0.271 0.000 1.373 386 I CB -0.414 37.358 38.000 -0.380 0.000 1.055 386 I HN 0.363 nan 8.210 nan 0.000 0.418 387 Q N 0.657 120.146 119.800 -0.518 0.000 2.230 387 Q HA -0.117 4.207 4.340 -0.027 0.000 0.202 387 Q C 1.336 177.178 176.000 -0.264 0.000 0.963 387 Q CA 1.119 56.623 55.803 -0.498 0.000 0.866 387 Q CB -0.260 28.036 28.738 -0.737 0.000 0.931 387 Q HN 0.619 nan 8.270 nan 0.000 0.452 388 E N -0.641 119.453 120.200 -0.178 0.000 2.419 388 E HA 0.252 4.586 4.350 -0.027 0.000 0.190 388 E C 0.449 176.992 176.600 -0.095 0.000 1.040 388 E CA 0.277 56.621 56.400 -0.094 0.000 0.900 388 E CB 0.445 30.143 29.700 -0.003 0.000 1.054 388 E HN 0.424 nan 8.360 nan 0.000 0.462 389 G N 0.860 109.590 108.800 -0.117 0.000 2.179 389 G HA2 -0.260 3.684 3.960 -0.027 0.000 0.220 389 G HA3 -0.260 3.684 3.960 -0.027 0.000 0.220 389 G C 0.439 175.286 174.900 -0.087 0.000 0.990 389 G CA -0.115 44.927 45.100 -0.097 0.000 0.646 389 G HN 0.164 nan 8.290 nan 0.000 0.517 390 V N 2.891 122.751 119.914 -0.091 0.000 2.485 390 V HA 0.306 4.410 4.120 -0.027 0.000 0.287 390 V C -0.839 175.223 176.094 -0.053 0.000 1.022 390 V CA -0.207 62.048 62.300 -0.074 0.000 1.067 390 V CB 0.988 32.769 31.823 -0.070 0.000 0.967 390 V HN 0.275 nan 8.190 nan 0.000 0.479 391 P HA 0.118 nan 4.420 nan 0.000 0.225 391 P C -0.394 176.876 177.300 -0.050 0.000 1.768 391 P CA -0.329 62.750 63.100 -0.035 0.000 0.943 391 P CB 0.162 31.848 31.700 -0.023 0.000 1.936 392 L N 2.021 123.236 121.223 -0.013 0.000 2.385 392 L HA 0.134 4.458 4.340 -0.027 0.000 0.281 392 L C 1.198 178.033 176.870 -0.058 0.000 1.106 392 L CA 0.527 55.365 54.840 -0.004 0.000 0.856 392 L CB 0.479 42.636 42.059 0.164 0.000 1.186 392 L HN -0.133 nan 8.230 nan 0.000 0.453 393 K N 3.799 123.882 120.400 -0.528 0.000 2.374 393 K HA 0.477 4.781 4.320 -0.027 0.000 0.196 393 K C 0.438 176.380 176.600 -1.096 0.000 1.023 393 K CA 0.444 56.297 56.287 -0.724 0.000 1.103 393 K CB 0.606 32.595 32.500 -0.852 0.000 0.848 393 K HN 0.765 nan 8.250 nan 0.000 0.528 394 G N 0.211 108.241 108.800 -1.283 0.000 2.368 394 G HA2 0.344 4.288 3.960 -0.027 0.000 0.293 394 G HA3 0.344 4.288 3.960 -0.027 0.000 0.293 394 G C -2.360 172.232 174.900 -0.514 0.000 1.467 394 G CA -0.751 43.571 45.100 -1.296 0.000 0.804 394 G HN 0.003 nan 8.290 nan 0.000 0.535 395 Y N -0.046 119.928 120.300 -0.543 0.000 2.358 395 Y HA 0.714 5.250 4.550 -0.023 0.000 0.324 395 Y C -2.069 173.823 175.900 -0.013 0.000 1.123 395 Y CA -1.588 56.500 58.100 -0.021 0.000 1.067 395 Y CB 1.399 39.935 38.460 0.126 0.000 1.230 395 Y HN 0.497 nan 8.280 nan 0.000 0.429 396 F N 5.509 125.278 119.950 -0.302 0.000 2.482 396 F HA 0.600 5.113 4.527 -0.024 0.000 0.331 396 F C -0.393 175.238 175.800 -0.281 0.000 1.115 396 F CA -1.198 56.712 58.000 -0.151 0.000 0.955 396 F CB 1.722 40.665 39.000 -0.094 0.000 1.136 396 F HN 0.226 nan 8.300 nan 0.000 0.452 397 V N 3.489 123.405 119.914 0.003 0.000 2.530 397 V HA 0.017 4.121 4.120 -0.027 0.000 0.282 397 V C -0.440 175.741 176.094 0.144 0.000 1.048 397 V CA -0.662 61.629 62.300 -0.015 0.000 0.997 397 V CB 1.002 32.688 31.823 -0.229 0.000 0.987 397 V HN 0.736 nan 8.190 nan 0.000 0.477 398 W N 5.589 126.936 121.300 0.079 0.000 2.314 398 W HA 0.584 5.228 4.660 -0.028 0.000 0.310 398 W C -0.123 176.532 176.519 0.228 0.000 1.075 398 W CA -0.137 57.295 57.345 0.144 0.000 1.253 398 W CB 1.639 31.218 29.460 0.198 0.000 1.238 398 W HN 0.619 nan 8.180 nan 0.000 0.440 399 S N 4.008 119.546 115.700 -0.270 0.000 2.671 399 S HA 0.300 4.754 4.470 -0.027 0.000 0.299 399 S C 0.487 174.904 174.600 -0.305 0.000 1.116 399 S CA -0.690 57.079 58.200 -0.719 0.000 0.912 399 S CB 1.516 63.853 63.200 -1.438 0.000 1.130 399 S HN 0.553 nan 8.310 nan 0.000 0.501 400 L N 2.286 123.357 121.223 -0.254 0.000 2.012 400 L HA 0.260 4.583 4.340 -0.027 0.000 0.210 400 L C -0.115 176.670 176.870 -0.142 0.000 1.073 400 L CA 1.983 56.740 54.840 -0.138 0.000 0.748 400 L CB -0.387 41.616 42.059 -0.093 0.000 0.891 400 L HN 0.635 nan 8.230 nan 0.000 0.431 401 L N -0.559 120.550 121.223 -0.189 0.000 2.341 401 L HA 0.388 4.712 4.340 -0.027 0.000 0.267 401 L C -0.566 176.232 176.870 -0.120 0.000 1.009 401 L CA -1.235 53.525 54.840 -0.133 0.000 0.819 401 L CB 1.156 43.158 42.059 -0.095 0.000 1.323 401 L HN -0.165 nan 8.230 nan 0.000 0.425 402 D N 1.885 122.229 120.400 -0.094 0.000 2.488 402 D HA 0.211 4.835 4.640 -0.027 0.000 0.238 402 D C -0.467 175.908 176.300 0.125 0.000 1.138 402 D CA 0.557 54.545 54.000 -0.020 0.000 0.873 402 D CB 0.407 41.098 40.800 -0.181 0.000 1.183 402 D HN 0.650 nan 8.370 nan 0.000 0.458 403 N N -0.364 118.459 118.700 0.206 0.000 3.344 403 N HA 0.266 4.990 4.740 -0.027 0.000 0.296 403 N C -1.455 174.129 175.510 0.124 0.000 1.571 403 N CA -0.938 52.238 53.050 0.211 0.000 0.844 403 N CB 0.170 38.665 38.487 0.013 0.000 1.718 403 N HN 0.197 nan 8.380 nan 0.000 0.589 404 F N 0.892 120.689 119.950 -0.255 0.000 2.462 404 F HA 0.313 4.824 4.527 -0.027 0.000 0.360 404 F C 0.638 176.018 175.800 -0.701 0.000 1.134 404 F CA -0.426 57.134 58.000 -0.733 0.000 1.148 404 F CB 0.448 38.975 39.000 -0.788 0.000 1.147 404 F HN 0.638 nan 8.300 nan 0.000 0.550 405 E N 7.286 126.961 120.200 -0.875 0.000 2.392 405 E HA 0.178 4.512 4.350 -0.027 0.000 0.307 405 E C -0.186 175.975 176.600 -0.732 0.000 1.505 405 E CA -0.035 55.962 56.400 -0.672 0.000 1.716 405 E CB -0.529 29.066 29.700 -0.174 0.000 1.450 405 E HN 0.735 nan 8.360 nan 0.000 0.484 406 W N 0.701 121.328 121.300 -1.120 0.000 2.338 406 W HA -0.475 4.169 4.660 -0.028 0.000 0.294 406 W C 1.794 178.042 176.519 -0.451 0.000 1.426 406 W CA 0.863 57.646 57.345 -0.935 0.000 1.387 406 W CB -1.694 27.454 29.460 -0.520 0.000 0.897 406 W HN 0.311 nan 8.180 nan 0.000 0.509 407 A N 0.133 123.195 122.820 0.403 0.000 2.172 407 A HA -0.123 4.181 4.320 -0.027 0.000 0.216 407 A C 1.618 179.287 177.584 0.141 0.000 1.154 407 A CA 1.949 54.224 52.037 0.398 0.000 0.701 407 A CB -0.538 18.765 19.000 0.505 0.000 0.789 407 A HN 0.468 nan 8.150 nan 0.000 0.465 408 E N -0.828 119.375 120.200 0.005 0.000 2.385 408 E HA 0.227 4.560 4.350 -0.027 0.000 0.194 408 E C 1.506 178.009 176.600 -0.163 0.000 1.013 408 E CA 0.679 57.047 56.400 -0.052 0.000 0.866 408 E CB -0.356 29.316 29.700 -0.047 0.000 0.832 408 E HN 0.636 nan 8.360 nan 0.000 0.500 409 G N 1.192 109.736 108.800 -0.428 0.000 2.547 409 G HA2 -0.358 3.586 3.960 -0.027 0.000 0.271 409 G HA3 -0.358 3.586 3.960 -0.027 0.000 0.271 409 G C 0.449 175.003 174.900 -0.576 0.000 1.209 409 G CA 0.371 45.120 45.100 -0.585 0.000 0.959 409 G HN 0.269 nan 8.290 nan 0.000 0.563 410 Y N 1.796 122.060 120.300 -0.060 0.000 2.546 410 Y HA 0.236 4.770 4.550 -0.028 0.000 0.287 410 Y C 3.019 178.918 175.900 -0.002 0.000 1.158 410 Y CA 1.381 59.428 58.100 -0.090 0.000 1.307 410 Y CB -0.014 38.261 38.460 -0.309 0.000 1.036 410 Y HN 0.640 nan 8.280 nan 0.000 0.532 411 S N -0.391 115.349 115.700 0.067 0.000 2.595 411 S HA -0.029 4.425 4.470 -0.027 0.000 0.235 411 S C 0.377 174.987 174.600 0.016 0.000 0.974 411 S CA 0.299 58.531 58.200 0.054 0.000 0.942 411 S CB -0.221 62.992 63.200 0.023 0.000 0.766 411 S HN 0.011 nan 8.310 nan 0.000 0.536 412 K N 2.118 122.525 120.400 0.012 0.000 2.535 412 K HA 0.366 4.670 4.320 -0.027 0.000 0.253 412 K C -1.043 175.590 176.600 0.055 0.000 0.953 412 K CA -0.178 56.095 56.287 -0.024 0.000 0.863 412 K CB 1.618 34.102 32.500 -0.027 0.000 1.111 412 K HN 0.337 nan 8.250 nan 0.000 0.431 413 R N 2.388 122.863 120.500 -0.042 0.000 2.255 413 R HA 0.377 4.701 4.340 -0.027 0.000 0.326 413 R C 0.128 176.375 176.300 -0.088 0.000 0.986 413 R CA -0.326 55.778 56.100 0.006 0.000 0.847 413 R CB 0.509 30.796 30.300 -0.022 0.000 1.111 413 R HN 0.441 nan 8.270 nan 0.000 0.452 414 F N 0.385 120.328 119.950 -0.012 0.000 2.682 414 F HA 0.239 4.750 4.527 -0.028 0.000 0.308 414 F C 1.523 177.301 175.800 -0.037 0.000 1.093 414 F CA -0.349 57.664 58.000 0.021 0.000 1.244 414 F CB 0.956 40.075 39.000 0.198 0.000 1.052 414 F HN 0.662 nan 8.300 nan 0.000 0.573 415 G N 0.979 109.821 108.800 0.071 0.000 2.527 415 G HA2 0.307 4.251 3.960 -0.027 0.000 0.248 415 G HA3 0.307 4.251 3.960 -0.027 0.000 0.248 415 G C 0.930 175.841 174.900 0.018 0.000 1.231 415 G CA -0.376 44.716 45.100 -0.013 0.000 0.838 415 G HN 0.422 nan 8.290 nan 0.000 0.570 416 I N -1.282 119.282 120.570 -0.009 0.000 3.793 416 I HA 0.346 4.499 4.170 -0.027 0.000 0.315 416 I C -0.440 175.661 176.117 -0.027 0.000 1.275 416 I CA -0.160 61.146 61.300 0.010 0.000 1.214 416 I CB 0.220 38.229 38.000 0.015 0.000 1.018 416 I HN 0.010 nan 8.210 nan 0.000 0.439 417 V N 1.288 121.181 119.914 -0.035 0.000 2.525 417 V HA 0.293 4.397 4.120 -0.027 0.000 0.299 417 V C -0.795 175.293 176.094 -0.010 0.000 1.034 417 V CA -0.721 61.557 62.300 -0.037 0.000 0.863 417 V CB 1.443 33.228 31.823 -0.062 0.000 0.999 417 V HN 0.219 nan 8.190 nan 0.000 0.423 418 Y N 5.068 125.306 120.300 -0.103 0.000 2.379 418 Y HA 0.556 5.089 4.550 -0.028 0.000 0.337 418 Y C -0.203 175.595 175.900 -0.170 0.000 1.238 418 Y CA 0.080 58.108 58.100 -0.120 0.000 1.405 418 Y CB 1.282 39.679 38.460 -0.106 0.000 1.310 418 Y HN 0.388 nan 8.280 nan 0.000 0.569 419 V N 6.112 125.556 119.914 -0.784 0.000 2.525 419 V HA 0.144 4.248 4.120 -0.027 0.000 0.299 419 V C -0.908 174.637 176.094 -0.915 0.000 1.034 419 V CA -1.159 60.745 62.300 -0.659 0.000 0.863 419 V CB 1.603 33.044 31.823 -0.637 0.000 0.999 419 V HN 0.773 nan 8.190 nan 0.000 0.423 420 D N 3.681 123.883 120.400 -0.330 0.000 2.365 420 D HA 0.170 4.793 4.640 -0.027 0.000 0.237 420 D C 0.177 176.351 176.300 -0.210 0.000 1.190 420 D CA -0.120 53.782 54.000 -0.163 0.000 0.867 420 D CB 1.058 41.901 40.800 0.071 0.000 1.050 420 D HN 0.519 nan 8.370 nan 0.000 0.491 421 Y N 1.561 121.804 120.300 -0.096 0.000 2.439 421 Y HA -0.159 4.375 4.550 -0.027 0.000 0.292 421 Y C 2.692 178.532 175.900 -0.101 0.000 1.130 421 Y CA 0.706 58.722 58.100 -0.141 0.000 1.254 421 Y CB -0.305 38.011 38.460 -0.240 0.000 1.000 421 Y HN 0.421 nan 8.280 nan 0.000 0.554 422 S N -1.196 114.546 115.700 0.070 0.000 2.383 422 S HA -0.153 4.301 4.470 -0.027 0.000 0.227 422 S C 1.769 176.379 174.600 0.017 0.000 1.026 422 S CA 1.603 59.823 58.200 0.034 0.000 0.981 422 S CB -0.965 62.254 63.200 0.032 0.000 0.818 422 S HN 0.518 nan 8.310 nan 0.000 0.472 423 T N -2.823 111.736 114.554 0.010 0.000 2.990 423 T HA 0.250 4.584 4.350 -0.027 0.000 0.249 423 T C 0.254 174.950 174.700 -0.007 0.000 1.039 423 T CA 0.089 62.189 62.100 -0.000 0.000 1.036 423 T CB -0.061 68.806 68.868 -0.002 0.000 0.994 423 T HN 0.178 nan 8.240 nan 0.000 0.489 424 Q N 0.540 120.331 119.800 -0.015 0.000 2.493 424 Q HA -0.131 4.192 4.340 -0.027 0.000 0.278 424 Q C -0.138 175.841 176.000 -0.036 0.000 1.216 424 Q CA 0.646 56.435 55.803 -0.024 0.000 0.875 424 Q CB -2.286 26.452 28.738 0.001 0.000 1.262 424 Q HN 0.625 nan 8.270 nan 0.000 0.468 425 K N 0.678 121.056 120.400 -0.036 0.000 2.276 425 K HA 0.428 4.732 4.320 -0.027 0.000 0.285 425 K C -0.128 176.463 176.600 -0.015 0.000 1.062 425 K CA -0.383 55.893 56.287 -0.019 0.000 0.918 425 K CB 0.535 33.034 32.500 -0.001 0.000 1.055 425 K HN 0.168 nan 8.250 nan 0.000 0.477 426 R N 3.467 123.957 120.500 -0.018 0.000 2.216 426 R HA 0.410 4.734 4.340 -0.027 0.000 0.332 426 R C -0.225 176.082 176.300 0.012 0.000 1.056 426 R CA -0.106 55.987 56.100 -0.013 0.000 0.901 426 R CB 0.262 30.544 30.300 -0.031 0.000 1.039 426 R HN 0.635 nan 8.270 nan 0.000 0.456 427 I N 4.123 124.727 120.570 0.056 0.000 2.428 427 I HA 0.172 4.326 4.170 -0.027 0.000 0.279 427 I C -0.286 175.836 176.117 0.007 0.000 1.040 427 I CA -0.969 60.350 61.300 0.032 0.000 1.171 427 I CB 1.362 39.360 38.000 -0.003 0.000 1.312 427 I HN 0.230 nan 8.210 nan 0.000 0.470 428 V N 6.706 126.589 119.914 -0.053 0.000 2.752 428 V HA -0.086 4.018 4.120 -0.027 0.000 0.306 428 V C 0.777 176.747 176.094 -0.206 0.000 1.099 428 V CA 0.391 62.573 62.300 -0.195 0.000 1.240 428 V CB -0.185 31.402 31.823 -0.392 0.000 0.887 428 V HN 0.647 nan 8.190 nan 0.000 0.499 429 K N 2.971 123.257 120.400 -0.190 0.000 2.132 429 K HA 0.294 4.597 4.320 -0.027 0.000 0.241 429 K C 0.545 177.118 176.600 -0.045 0.000 1.000 429 K CA -0.863 55.386 56.287 -0.064 0.000 0.911 429 K CB 0.722 33.233 32.500 0.019 0.000 1.093 429 K HN 0.518 nan 8.250 nan 0.000 0.460 430 D N 0.534 121.025 120.400 0.153 0.000 2.117 430 D HA -0.163 4.460 4.640 -0.027 0.000 0.197 430 D C 1.858 178.333 176.300 0.291 0.000 0.987 430 D CA 1.732 55.927 54.000 0.325 0.000 0.829 430 D CB -0.323 40.641 40.800 0.274 0.000 0.961 430 D HN 0.555 nan 8.370 nan 0.000 0.460 431 S N -0.125 115.696 115.700 0.202 0.000 2.392 431 S HA -0.174 4.280 4.470 -0.027 0.000 0.232 431 S C 2.230 177.046 174.600 0.361 0.000 1.041 431 S CA 1.472 59.844 58.200 0.288 0.000 1.026 431 S CB -1.103 62.217 63.200 0.201 0.000 0.845 431 S HN 0.307 nan 8.310 nan 0.000 0.465 432 G N 0.337 109.214 108.800 0.127 0.000 2.404 432 G HA2 -0.055 3.888 3.960 -0.027 0.000 0.215 432 G HA3 -0.055 3.888 3.960 -0.027 0.000 0.215 432 G C 1.177 176.098 174.900 0.035 0.000 1.174 432 G CA 0.793 45.904 45.100 0.020 0.000 0.780 432 G HN 0.604 nan 8.290 nan 0.000 0.537 433 Y N -0.928 119.479 120.300 0.177 0.000 2.163 433 Y HA -0.029 4.504 4.550 -0.029 0.000 0.288 433 Y C 2.496 178.480 175.900 0.141 0.000 1.136 433 Y CA 0.690 58.865 58.100 0.125 0.000 1.147 433 Y CB -0.850 37.675 38.460 0.108 0.000 0.987 433 Y HN 0.379 nan 8.280 nan 0.000 0.509 434 W N -0.120 121.300 121.300 0.200 0.000 2.335 434 W HA -0.339 4.302 4.660 -0.031 0.000 0.311 434 W C 2.437 178.997 176.519 0.068 0.000 1.213 434 W CA 2.090 59.505 57.345 0.117 0.000 1.274 434 W CB -0.999 28.538 29.460 0.128 0.000 1.148 434 W HN 0.206 nan 8.180 nan 0.000 0.498 435 Y N 1.074 121.382 120.300 0.014 0.000 2.242 435 Y HA -0.178 4.359 4.550 -0.023 0.000 0.291 435 Y C 2.793 178.456 175.900 -0.394 0.000 1.137 435 Y CA 2.269 60.174 58.100 -0.326 0.000 1.181 435 Y CB -1.077 37.451 38.460 0.113 0.000 0.989 435 Y HN 0.011 nan 8.280 nan 0.000 0.527 436 S N 0.399 115.964 115.700 -0.224 0.000 2.419 436 S HA -0.224 4.230 4.470 -0.027 0.000 0.233 436 S C 1.967 176.348 174.600 -0.365 0.000 1.016 436 S CA 1.621 59.661 58.200 -0.266 0.000 0.974 436 S CB -1.193 61.977 63.200 -0.051 0.000 0.786 436 S HN 0.746 nan 8.310 nan 0.000 0.492 437 N N 0.906 119.369 118.700 -0.396 0.000 2.106 437 N HA -0.032 4.691 4.740 -0.027 0.000 0.188 437 N C 1.993 177.142 175.510 -0.601 0.000 1.029 437 N CA 1.638 54.439 53.050 -0.415 0.000 0.848 437 N CB -1.208 nan 38.487 nan 0.000 1.007 437 N HN 0.369 nan 8.380 nan 0.000 0.423 438 V N 0.865 120.226 119.914 -0.921 0.000 2.282 438 V HA -0.234 3.870 4.120 -0.027 0.000 0.249 438 V C 2.610 177.968 176.094 -1.227 0.000 1.057 438 V CA 1.882 63.508 62.300 -1.125 0.000 1.032 438 V CB -0.621 30.313 31.823 -1.482 0.000 0.645 438 V HN 0.545 nan 8.190 nan 0.000 0.447 439 V N 0.244 119.417 119.914 -1.235 0.000 2.343 439 V HA -0.247 3.857 4.120 -0.027 0.000 0.247 439 V C 2.930 178.731 176.094 -0.488 0.000 1.051 439 V CA 2.522 64.234 62.300 -0.979 0.000 1.036 439 V CB -1.380 30.061 31.823 -0.636 0.000 0.654 439 V HN 0.681 nan 8.190 nan 0.000 0.451 440 K N 0.675 120.837 120.400 -0.397 0.000 2.026 440 K HA -0.232 4.072 4.320 -0.027 0.000 0.208 440 K C 1.702 178.183 176.600 -0.199 0.000 1.048 440 K CA 2.115 58.263 56.287 -0.232 0.000 0.929 440 K CB -1.304 nan 32.500 nan 0.000 0.713 440 K HN 0.752 nan 8.250 nan 0.000 0.439 441 N N 0.071 118.609 118.700 -0.271 0.000 2.494 441 N HA -0.093 4.631 4.740 -0.027 0.000 0.182 441 N C 0.168 175.606 175.510 -0.121 0.000 1.076 441 N CA 0.297 53.231 53.050 -0.193 0.000 0.908 441 N CB 0.125 38.475 38.487 -0.229 0.000 0.967 441 N HN 0.479 nan 8.380 nan 0.000 0.449 442 N N 0.411 119.021 118.700 -0.149 0.000 2.727 442 N HA -0.158 4.566 4.740 -0.027 0.000 0.249 442 N C -0.421 175.221 175.510 0.220 0.000 1.048 442 N CA 1.111 54.234 53.050 0.122 0.000 0.714 442 N CB -1.194 37.445 38.487 0.253 0.000 0.959 442 N HN 0.552 nan 8.380 nan 0.000 0.544 443 G N -1.963 106.796 108.800 -0.069 0.000 2.343 443 G HA2 0.319 4.262 3.960 -0.027 0.000 0.289 443 G HA3 0.319 4.262 3.960 -0.027 0.000 0.289 443 G C -1.799 172.999 174.900 -0.169 0.000 1.295 443 G CA -0.730 44.436 45.100 0.111 0.000 0.869 443 G HN 0.215 nan 8.290 nan 0.000 0.522 444 L N 1.746 122.918 121.223 -0.085 0.000 2.278 444 L HA 0.645 4.969 4.340 -0.027 0.000 0.287 444 L C 0.744 177.537 176.870 -0.130 0.000 1.072 444 L CA 0.362 55.129 54.840 -0.121 0.000 0.819 444 L CB -0.196 41.840 42.059 -0.039 0.000 1.176 444 L HN 0.922 nan 8.230 nan 0.000 0.435 445 E N 0.000 120.126 120.200 -0.123 0.000 2.725 445 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 445 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 445 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440