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 2ces_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.892 176.094 -0.336 0.000 1.182 3 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 3 V CB 0.000 31.763 31.823 -0.099 0.000 1.184 4 K N 5.124 125.257 120.400 -0.446 0.000 2.530 4 K HA 0.509 4.842 4.320 0.021 0.000 0.230 4 K C -0.686 175.728 176.600 -0.311 0.000 1.002 4 K CA -0.705 55.033 56.287 -0.915 0.000 1.014 4 K CB 1.984 33.600 32.500 -1.473 0.000 1.286 4 K HN 0.499 nan 8.250 nan 0.000 0.480 5 K N 1.963 122.374 120.400 0.019 0.000 2.143 5 K HA 0.370 4.703 4.320 0.021 0.000 0.272 5 K C -0.895 175.936 176.600 0.385 0.000 1.001 5 K CA -0.237 56.193 56.287 0.239 0.000 0.915 5 K CB 0.574 33.169 32.500 0.159 0.000 1.047 5 K HN 0.188 nan 8.250 nan 0.000 0.458 6 F N 3.413 123.464 119.950 0.169 0.000 2.408 6 F HA 0.399 4.939 4.527 0.021 0.000 0.325 6 F C -1.472 174.327 175.800 -0.001 0.000 1.082 6 F CA -2.101 55.893 58.000 -0.010 0.000 1.032 6 F CB 0.962 39.758 39.000 -0.341 0.000 1.259 6 F HN 0.486 nan 8.300 nan 0.000 0.503 7 P HA -0.050 nan 4.420 nan 0.000 0.269 7 P C -0.663 176.741 177.300 0.174 0.000 1.217 7 P CA -0.143 63.015 63.100 0.097 0.000 0.783 7 P CB 0.432 32.179 31.700 0.078 0.000 0.898 8 E N 0.923 121.200 120.200 0.129 0.000 2.414 8 E HA 0.100 4.463 4.350 0.021 0.000 0.263 8 E C 1.313 177.998 176.600 0.143 0.000 1.000 8 E CA 1.345 57.823 56.400 0.131 0.000 0.914 8 E CB -0.005 29.749 29.700 0.090 0.000 0.948 8 E HN 0.771 nan 8.360 nan 0.000 0.444 9 G N 4.272 113.162 108.800 0.150 0.000 2.189 9 G HA2 -0.337 3.635 3.960 0.021 0.000 0.267 9 G HA3 -0.337 3.635 3.960 0.021 0.000 0.267 9 G C 0.236 175.210 174.900 0.124 0.000 0.975 9 G CA 0.312 45.487 45.100 0.126 0.000 0.644 9 G HN 0.561 nan 8.290 nan 0.000 0.537 10 F N 1.317 121.259 119.950 -0.014 0.000 2.623 10 F HA 0.393 4.932 4.527 0.021 0.000 0.383 10 F C 0.931 176.570 175.800 -0.268 0.000 1.077 10 F CA -0.102 57.807 58.000 -0.151 0.000 1.268 10 F CB 0.342 39.243 39.000 -0.166 0.000 1.053 10 F HN 0.083 nan 8.300 nan 0.000 0.571 11 L N 7.293 128.036 121.223 -0.801 0.000 2.295 11 L HA 0.091 4.443 4.340 0.021 0.000 0.288 11 L C -0.921 175.447 176.870 -0.837 0.000 1.079 11 L CA -0.351 54.137 54.840 -0.586 0.000 0.830 11 L CB 0.164 42.007 42.059 -0.360 0.000 1.200 11 L HN 0.658 nan 8.230 nan 0.000 0.438 12 W N 3.551 124.676 121.300 -0.290 0.000 2.335 12 W HA 0.540 5.212 4.660 0.019 0.000 0.306 12 W C 0.724 177.067 176.519 -0.294 0.000 1.216 12 W CA -0.278 56.942 57.345 -0.208 0.000 1.237 12 W CB 1.350 30.712 29.460 -0.164 0.000 1.243 12 W HN 0.461 nan 8.180 nan 0.000 0.493 13 G N 1.254 109.907 108.800 -0.246 0.000 2.730 13 G HA2 0.741 4.714 3.960 0.021 0.000 0.289 13 G HA3 0.741 4.714 3.960 0.021 0.000 0.289 13 G C -1.173 173.831 174.900 0.173 0.000 1.341 13 G CA -0.948 43.946 45.100 -0.344 0.000 0.932 13 G HN 0.570 nan 8.290 nan 0.000 0.481 14 V N -2.989 117.140 119.914 0.358 0.000 3.001 14 V HA 0.978 5.111 4.120 0.021 0.000 0.314 14 V C -0.041 176.347 176.094 0.491 0.000 1.099 14 V CA -0.866 61.643 62.300 0.349 0.000 0.989 14 V CB 1.364 33.316 31.823 0.215 0.000 1.040 14 V HN 1.687 nan 8.190 nan 0.000 0.434 15 A N 1.882 124.867 122.820 0.276 0.000 2.435 15 A HA 1.017 5.349 4.320 0.021 0.000 0.304 15 A C -0.097 177.382 177.584 -0.175 0.000 1.064 15 A CA 0.009 52.152 52.037 0.177 0.000 0.727 15 A CB 1.896 21.080 19.000 0.306 0.000 1.284 15 A HN 1.846 nan 8.150 nan 0.000 0.415 16 T N -1.815 112.671 114.554 -0.112 0.000 2.716 16 T HA 0.913 5.275 4.350 0.021 0.000 0.286 16 T C -0.407 174.273 174.700 -0.033 0.000 1.052 16 T CA -0.218 61.706 62.100 -0.293 0.000 1.024 16 T CB 1.590 70.389 68.868 -0.115 0.000 1.349 16 T HN 2.215 nan 8.240 nan 0.000 0.525 17 A N 0.405 123.180 122.820 -0.075 0.000 2.486 17 A HA 0.706 5.039 4.320 0.021 0.000 0.300 17 A C 1.124 178.691 177.584 -0.027 0.000 1.048 17 A CA -0.126 51.790 52.037 -0.201 0.000 0.696 17 A CB 1.330 19.869 19.000 -0.768 0.000 1.278 17 A HN 1.457 nan 8.150 nan 0.000 0.405 18 S N 1.190 116.959 115.700 0.116 0.000 2.369 18 S HA -0.319 4.163 4.470 0.021 0.000 0.225 18 S C 1.673 176.382 174.600 0.181 0.000 1.043 18 S CA 2.292 60.650 58.200 0.262 0.000 1.074 18 S CB -0.884 62.548 63.200 0.388 0.000 0.962 18 S HN 1.057 nan 8.310 nan 0.000 0.433 19 Y N 2.556 122.895 120.300 0.065 0.000 2.373 19 Y HA 0.019 4.573 4.550 0.007 0.000 0.293 19 Y C 2.640 178.422 175.900 -0.197 0.000 1.129 19 Y CA 1.441 59.534 58.100 -0.012 0.000 1.226 19 Y CB -0.424 38.093 38.460 0.095 0.000 1.000 19 Y HN 0.367 nan 8.280 nan 0.000 0.549 20 Q N -0.372 119.269 119.800 -0.264 0.000 2.224 20 Q HA -0.073 4.280 4.340 0.021 0.000 0.203 20 Q C 1.919 177.832 176.000 -0.146 0.000 0.970 20 Q CA 1.841 57.457 55.803 -0.311 0.000 0.865 20 Q CB 0.040 28.558 28.738 -0.367 0.000 0.922 20 Q HN 0.760 nan 8.270 nan 0.000 0.445 21 I N -4.369 116.145 120.570 -0.095 0.000 4.338 21 I HA 0.152 4.334 4.170 0.021 0.000 0.315 21 I C 1.536 177.705 176.117 0.086 0.000 1.262 21 I CA 0.033 61.328 61.300 -0.008 0.000 1.298 21 I CB 0.176 38.124 38.000 -0.086 0.000 1.257 21 I HN -0.122 nan 8.210 nan 0.000 0.444 22 E N 2.392 122.645 120.200 0.089 0.000 2.028 22 E HA 0.155 4.517 4.350 0.021 0.000 0.191 22 E C 1.383 178.029 176.600 0.076 0.000 0.988 22 E CA 1.058 57.574 56.400 0.193 0.000 0.799 22 E CB -0.262 29.556 29.700 0.196 0.000 0.755 22 E HN 0.650 nan 8.360 nan 0.000 0.447 23 G N 0.421 109.169 108.800 -0.086 0.000 2.752 23 G HA2 -0.330 3.643 3.960 0.021 0.000 0.234 23 G HA3 -0.330 3.643 3.960 0.021 0.000 0.234 23 G C 0.083 174.883 174.900 -0.167 0.000 1.367 23 G CA -0.181 44.847 45.100 -0.119 0.000 0.879 23 G HN 0.309 nan 8.290 nan 0.000 0.563 24 S N -0.319 115.284 115.700 -0.162 0.000 3.550 24 S HA -0.160 4.323 4.470 0.021 0.000 0.372 24 S C -0.418 173.969 174.600 -0.356 0.000 0.966 24 S CA 1.359 59.391 58.200 -0.279 0.000 1.229 24 S CB -0.688 62.247 63.200 -0.442 0.000 0.917 24 S HN 0.999 nan 8.310 nan 0.000 0.496 25 P HA -0.010 nan 4.420 nan 0.000 0.223 25 P C 0.718 177.901 177.300 -0.196 0.000 1.151 25 P CA 0.881 63.911 63.100 -0.116 0.000 0.787 25 P CB 0.003 31.757 31.700 0.091 0.000 0.788 26 L N -1.710 119.376 121.223 -0.229 0.000 2.910 26 L HA 0.413 4.766 4.340 0.021 0.000 0.252 26 L C 0.991 177.750 176.870 -0.185 0.000 1.195 26 L CA -0.696 54.016 54.840 -0.214 0.000 1.003 26 L CB -0.082 41.840 42.059 -0.227 0.000 1.328 26 L HN -0.189 nan 8.230 nan 0.000 0.540 27 A N -0.214 122.445 122.820 -0.267 0.000 2.386 27 A HA 0.249 4.581 4.320 0.021 0.000 0.248 27 A C 0.462 177.967 177.584 -0.132 0.000 1.082 27 A CA -0.156 51.747 52.037 -0.223 0.000 0.789 27 A CB 0.071 18.844 19.000 -0.378 0.000 1.025 27 A HN 0.502 nan 8.150 nan 0.000 0.490 28 D N 0.421 120.806 120.400 -0.025 0.000 2.689 28 D HA -0.193 4.460 4.640 0.021 0.000 0.237 28 D C 1.028 177.343 176.300 0.024 0.000 1.148 28 D CA 2.341 56.362 54.000 0.034 0.000 0.656 28 D CB -1.523 39.346 40.800 0.115 0.000 1.050 28 D HN 1.908 nan 8.370 nan 0.000 0.426 29 G N -1.327 107.471 108.800 -0.003 0.000 2.184 29 G HA2 -0.183 3.790 3.960 0.021 0.000 0.264 29 G HA3 -0.183 3.790 3.960 0.021 0.000 0.264 29 G C 0.607 175.507 174.900 -0.000 0.000 0.975 29 G CA 0.735 45.836 45.100 0.003 0.000 0.642 29 G HN 1.358 nan 8.290 nan 0.000 0.536 30 A N 0.245 123.053 122.820 -0.019 0.000 2.561 30 A HA 0.555 4.887 4.320 0.021 0.000 0.234 30 A C 1.274 178.837 177.584 -0.035 0.000 1.055 30 A CA 1.251 53.280 52.037 -0.014 0.000 0.756 30 A CB 0.243 19.210 19.000 -0.056 0.000 0.986 30 A HN 1.846 nan 8.150 nan 0.000 0.505 31 G N 1.059 109.852 108.800 -0.013 0.000 2.476 31 G HA2 0.491 4.463 3.960 0.021 0.000 0.286 31 G HA3 0.491 4.463 3.960 0.021 0.000 0.286 31 G C 0.225 175.095 174.900 -0.051 0.000 1.177 31 G CA -0.917 44.163 45.100 -0.034 0.000 0.870 31 G HN 0.766 nan 8.290 nan 0.000 0.528 32 M N 1.175 120.729 119.600 -0.077 0.000 2.249 32 M HA 0.135 4.628 4.480 0.021 0.000 0.340 32 M C 0.982 177.319 176.300 0.062 0.000 1.166 32 M CA 0.173 55.417 55.300 -0.093 0.000 1.115 32 M CB 0.739 33.247 32.600 -0.153 0.000 1.606 32 M HN 0.639 nan 8.290 nan 0.000 0.448 33 S N 2.766 118.541 115.700 0.124 0.000 2.722 33 S HA 0.468 4.951 4.470 0.021 0.000 0.292 33 S C 0.918 175.651 174.600 0.222 0.000 1.135 33 S CA -1.024 57.288 58.200 0.187 0.000 1.003 33 S CB 0.868 64.204 63.200 0.227 0.000 1.067 33 S HN 0.796 nan 8.310 nan 0.000 0.546 34 I N -2.914 117.792 120.570 0.227 0.000 2.756 34 I HA 0.088 4.271 4.170 0.021 0.000 0.262 34 I C 1.480 177.596 176.117 -0.001 0.000 1.225 34 I CA 0.752 62.154 61.300 0.169 0.000 1.472 34 I CB -0.336 37.713 38.000 0.082 0.000 1.094 34 I HN 0.626 nan 8.210 nan 0.000 0.454 35 W N 0.967 122.257 121.300 -0.016 0.000 2.523 35 W HA -0.028 4.621 4.660 -0.019 0.000 0.278 35 W C 2.651 179.086 176.519 -0.140 0.000 1.236 35 W CA 1.362 58.599 57.345 -0.182 0.000 1.306 35 W CB -0.286 28.791 29.460 -0.637 0.000 1.101 35 W HN 0.266 nan 8.180 nan 0.000 0.577 36 H N -0.022 119.081 119.070 0.056 0.000 2.290 36 H HA -0.202 4.370 4.556 0.027 0.000 0.298 36 H C 2.411 177.852 175.328 0.188 0.000 1.087 36 H CA 3.198 59.383 56.048 0.228 0.000 1.291 36 H CB -0.406 29.435 29.762 0.130 0.000 1.369 36 H HN -0.000 nan 8.280 nan 0.000 0.492 37 T N -2.199 112.379 114.554 0.040 0.000 2.857 37 T HA -0.170 4.193 4.350 0.021 0.000 0.266 37 T C 2.021 176.724 174.700 0.004 0.000 1.048 37 T CA 1.089 63.136 62.100 -0.089 0.000 1.139 37 T CB -0.845 67.848 68.868 -0.291 0.000 0.874 37 T HN 0.288 nan 8.240 nan 0.000 0.455 38 F N 3.292 123.162 119.950 -0.133 0.000 2.102 38 F HA -0.090 4.442 4.527 0.009 0.000 0.298 38 F C 2.747 178.499 175.800 -0.080 0.000 1.105 38 F CA 1.768 59.651 58.000 -0.196 0.000 1.239 38 F CB -0.530 38.158 39.000 -0.520 0.000 0.991 38 F HN 0.342 nan 8.300 nan 0.000 0.474 39 S N -1.629 114.128 115.700 0.095 0.000 2.461 39 S HA -0.145 4.337 4.470 0.021 0.000 0.228 39 S C 1.741 176.256 174.600 -0.142 0.000 1.005 39 S CA 0.847 59.103 58.200 0.094 0.000 0.942 39 S CB -0.964 62.473 63.200 0.394 0.000 0.776 39 S HN 0.551 nan 8.310 nan 0.000 0.514 40 H N 1.176 120.161 119.070 -0.141 0.000 2.547 40 H HA 0.188 4.765 4.556 0.035 0.000 0.266 40 H C -0.156 175.083 175.328 -0.150 0.000 0.988 40 H CA 0.598 56.544 56.048 -0.171 0.000 1.147 40 H CB 0.042 29.639 29.762 -0.275 0.000 1.365 40 H HN 0.379 nan 8.280 nan 0.000 0.589 41 T N 3.713 118.196 114.554 -0.118 0.000 2.728 41 T HA 0.192 4.555 4.350 0.021 0.000 0.296 41 T C -2.312 172.287 174.700 -0.169 0.000 0.940 41 T CA -1.410 60.604 62.100 -0.144 0.000 1.013 41 T CB 1.605 70.357 68.868 -0.195 0.000 0.912 41 T HN 0.069 nan 8.240 nan 0.000 0.484 42 P HA 0.205 nan 4.420 nan 0.000 0.264 42 P C 1.115 178.354 177.300 -0.103 0.000 1.183 42 P CA 0.897 63.945 63.100 -0.087 0.000 0.763 42 P CB 0.329 31.998 31.700 -0.051 0.000 0.807 43 G N 2.888 111.636 108.800 -0.087 0.000 2.217 43 G HA2 -0.277 3.696 3.960 0.021 0.000 0.246 43 G HA3 -0.277 3.696 3.960 0.021 0.000 0.246 43 G C 1.217 176.054 174.900 -0.105 0.000 0.990 43 G CA 0.095 45.151 45.100 -0.073 0.000 0.627 43 G HN 0.476 nan 8.290 nan 0.000 0.522 44 N N -0.185 118.384 118.700 -0.220 0.000 2.333 44 N HA 0.199 4.952 4.740 0.021 0.000 0.178 44 N C 0.609 176.061 175.510 -0.097 0.000 1.018 44 N CA 1.443 54.273 53.050 -0.367 0.000 0.882 44 N CB 0.341 38.142 38.487 -1.144 0.000 0.984 44 N HN 0.448 nan 8.380 nan 0.000 0.434 45 V N 0.951 120.855 119.914 -0.018 0.000 2.588 45 V HA 0.228 4.361 4.120 0.021 0.000 0.304 45 V C 0.024 176.162 176.094 0.072 0.000 1.042 45 V CA -1.202 61.172 62.300 0.124 0.000 0.877 45 V CB 2.319 34.297 31.823 0.258 0.000 0.996 45 V HN -0.097 nan 8.190 nan 0.000 0.425 46 K N 3.885 124.325 120.400 0.067 0.000 2.543 46 K HA -0.019 4.313 4.320 0.021 0.000 0.279 46 K C 0.960 177.585 176.600 0.042 0.000 1.001 46 K CA 0.861 57.173 56.287 0.041 0.000 1.088 46 K CB -0.128 32.386 32.500 0.023 0.000 0.863 46 K HN 0.767 nan 8.250 nan 0.000 0.488 47 N N 2.225 120.946 118.700 0.036 0.000 2.708 47 N HA -0.226 4.527 4.740 0.021 0.000 0.251 47 N C 0.470 176.003 175.510 0.038 0.000 1.123 47 N CA 1.340 54.412 53.050 0.037 0.000 0.739 47 N CB -1.718 36.797 38.487 0.047 0.000 1.113 47 N HN 0.963 nan 8.380 nan 0.000 0.561 48 G N -0.352 108.466 108.800 0.030 0.000 2.225 48 G HA2 -0.324 3.649 3.960 0.021 0.000 0.267 48 G HA3 -0.324 3.649 3.960 0.021 0.000 0.267 48 G C -0.243 174.680 174.900 0.039 0.000 1.024 48 G CA 0.579 45.685 45.100 0.011 0.000 0.784 48 G HN 0.534 nan 8.290 nan 0.000 0.507 49 D N 0.483 120.953 120.400 0.116 0.000 2.399 49 D HA 0.513 5.166 4.640 0.021 0.000 0.241 49 D C 1.186 177.648 176.300 0.270 0.000 1.133 49 D CA 1.265 55.398 54.000 0.223 0.000 0.890 49 D CB 1.199 42.155 40.800 0.260 0.000 1.201 49 D HN 0.565 nan 8.370 nan 0.000 0.432 50 T N -2.646 111.999 114.554 0.151 0.000 2.831 50 T HA 0.592 4.954 4.350 0.021 0.000 0.287 50 T C 0.907 175.340 174.700 -0.445 0.000 1.070 50 T CA -0.820 61.219 62.100 -0.101 0.000 1.010 50 T CB 1.485 70.193 68.868 -0.267 0.000 1.264 50 T HN 0.169 nan 8.240 nan 0.000 0.532 51 G N -0.251 108.127 108.800 -0.704 0.000 3.262 51 G HA2 0.171 4.144 3.960 0.021 0.000 0.228 51 G HA3 0.171 4.144 3.960 0.021 0.000 0.228 51 G C 0.485 175.134 174.900 -0.419 0.000 1.197 51 G CA -0.158 44.343 45.100 -0.999 0.000 0.819 51 G HN 0.724 nan 8.290 nan 0.000 0.531 52 D N 0.219 120.554 120.400 -0.110 0.000 2.123 52 D HA -0.103 4.550 4.640 0.021 0.000 0.196 52 D C 2.414 178.683 176.300 -0.051 0.000 0.992 52 D CA 0.985 54.994 54.000 0.015 0.000 0.833 52 D CB 0.293 41.156 40.800 0.106 0.000 0.954 52 D HN 0.284 nan 8.370 nan 0.000 0.455 53 V N -0.626 119.246 119.914 -0.070 0.000 2.911 53 V HA 0.372 4.505 4.120 0.021 0.000 0.237 53 V C 1.276 177.336 176.094 -0.056 0.000 1.156 53 V CA 0.578 62.841 62.300 -0.062 0.000 1.180 53 V CB -0.174 31.607 31.823 -0.070 0.000 0.932 53 V HN 0.323 nan 8.190 nan 0.000 0.483 54 A N 0.196 122.980 122.820 -0.061 0.000 5.483 54 A HA -0.373 3.959 4.320 0.021 0.000 0.309 54 A C 1.417 179.058 177.584 0.093 0.000 1.898 54 A CA 1.695 53.768 52.037 0.060 0.000 0.716 54 A CB -2.036 16.968 19.000 0.006 0.000 1.309 54 A HN 0.632 nan 8.150 nan 0.000 0.380 55 C N 0.212 119.615 119.300 0.172 0.000 2.573 55 C HA 0.401 4.873 4.460 0.021 0.000 0.273 55 C C 1.143 176.214 174.990 0.133 0.000 1.346 55 C CA 1.096 60.217 59.018 0.172 0.000 1.702 55 C CB -1.527 26.302 27.740 0.147 0.000 1.751 55 C HN 1.108 nan 8.230 nan 0.000 0.583 56 D N 0.201 120.671 120.400 0.116 0.000 2.792 56 D HA -0.281 4.372 4.640 0.021 0.000 0.231 56 D C 0.716 177.132 176.300 0.192 0.000 1.160 56 D CA 1.056 55.129 54.000 0.123 0.000 0.697 56 D CB -1.465 39.378 40.800 0.072 0.000 1.070 56 D HN 0.754 nan 8.370 nan 0.000 0.426 57 H N -1.456 117.704 119.070 0.149 0.000 2.489 57 H HA -0.140 4.429 4.556 0.022 0.000 0.293 57 H C 1.661 177.212 175.328 0.372 0.000 1.066 57 H CA 1.971 58.151 56.048 0.220 0.000 1.305 57 H CB -0.202 29.692 29.762 0.221 0.000 1.386 57 H HN 0.481 nan 8.280 nan 0.000 0.551 58 Y N 0.502 120.928 120.300 0.211 0.000 2.256 58 Y HA -0.199 4.364 4.550 0.021 0.000 0.288 58 Y C 1.573 177.611 175.900 0.230 0.000 1.155 58 Y CA 1.823 59.962 58.100 0.065 0.000 1.203 58 Y CB -0.006 38.335 38.460 -0.198 0.000 0.980 58 Y HN 0.368 nan 8.280 nan 0.000 0.530 59 N N -0.684 118.127 118.700 0.184 0.000 2.414 59 N HA 0.057 4.809 4.740 0.021 0.000 0.177 59 N C 0.939 176.409 175.510 -0.065 0.000 1.062 59 N CA 0.462 53.563 53.050 0.085 0.000 0.890 59 N CB 0.076 38.603 38.487 0.066 0.000 1.070 59 N HN 0.372 nan 8.380 nan 0.000 0.454 60 R N 1.063 121.514 120.500 -0.082 0.000 2.427 60 R HA 0.126 4.479 4.340 0.021 0.000 0.262 60 R C 1.621 177.704 176.300 -0.362 0.000 0.943 60 R CA -0.286 55.683 56.100 -0.218 0.000 1.081 60 R CB -0.121 30.126 30.300 -0.089 0.000 1.166 60 R HN 0.370 nan 8.270 nan 0.000 0.534 61 W N 1.699 122.725 121.300 -0.456 0.000 2.321 61 W HA -0.210 4.461 4.660 0.019 0.000 0.306 61 W C 1.152 177.464 176.519 -0.344 0.000 1.217 61 W CA 0.865 57.773 57.345 -0.728 0.000 1.257 61 W CB -0.633 28.386 29.460 -0.736 0.000 1.145 61 W HN 0.019 nan 8.180 nan 0.000 0.509 62 K N 1.347 121.010 120.400 -1.228 0.000 2.025 62 K HA -0.254 4.078 4.320 0.021 0.000 0.207 62 K C 2.298 178.633 176.600 -0.442 0.000 1.049 62 K CA 2.006 57.723 56.287 -0.950 0.000 0.933 62 K CB -0.461 31.267 32.500 -1.286 0.000 0.714 62 K HN 0.222 nan 8.250 nan 0.000 0.438 63 E N 0.699 120.662 120.200 -0.395 0.000 2.049 63 E HA -0.251 4.112 4.350 0.021 0.000 0.198 63 E C 1.372 177.878 176.600 -0.155 0.000 1.007 63 E CA 2.005 58.269 56.400 -0.227 0.000 0.809 63 E CB -0.064 29.524 29.700 -0.187 0.000 0.749 63 E HN 0.285 nan 8.360 nan 0.000 0.450 64 D N 0.524 120.850 120.400 -0.122 0.000 2.123 64 D HA -0.164 4.489 4.640 0.021 0.000 0.196 64 D C 2.132 178.367 176.300 -0.108 0.000 0.992 64 D CA 1.151 55.118 54.000 -0.054 0.000 0.833 64 D CB -0.240 40.628 40.800 0.114 0.000 0.954 64 D HN 0.367 nan 8.370 nan 0.000 0.455 65 I N 0.995 121.500 120.570 -0.107 0.000 2.202 65 I HA -0.219 3.964 4.170 0.021 0.000 0.242 65 I C 2.210 178.264 176.117 -0.105 0.000 1.091 65 I CA 1.025 62.247 61.300 -0.129 0.000 1.368 65 I CB -0.237 37.735 38.000 -0.047 0.000 1.058 65 I HN -0.040 nan 8.210 nan 0.000 0.410 66 E N 0.954 121.091 120.200 -0.105 0.000 2.160 66 E HA -0.231 4.131 4.350 0.021 0.000 0.195 66 E C 2.221 178.778 176.600 -0.072 0.000 0.991 66 E CA 1.273 57.621 56.400 -0.086 0.000 0.810 66 E CB -0.129 29.509 29.700 -0.102 0.000 0.742 66 E HN 0.514 nan 8.360 nan 0.000 0.466 67 I N 0.764 121.285 120.570 -0.082 0.000 2.226 67 I HA -0.291 3.892 4.170 0.021 0.000 0.245 67 I C 2.291 178.371 176.117 -0.062 0.000 1.100 67 I CA 1.066 62.325 61.300 -0.069 0.000 1.374 67 I CB -0.256 37.698 38.000 -0.078 0.000 1.057 67 I HN 0.116 nan 8.210 nan 0.000 0.413 68 I N 0.542 121.059 120.570 -0.087 0.000 2.127 68 I HA -0.328 3.854 4.170 0.021 0.000 0.241 68 I C 2.645 178.744 176.117 -0.029 0.000 1.075 68 I CA 1.611 62.870 61.300 -0.068 0.000 1.334 68 I CB -0.505 37.416 38.000 -0.132 0.000 1.040 68 I HN 0.293 nan 8.210 nan 0.000 0.405 69 E N 1.615 121.795 120.200 -0.033 0.000 2.035 69 E HA -0.369 3.994 4.350 0.021 0.000 0.204 69 E C 2.201 178.792 176.600 -0.014 0.000 1.025 69 E CA 2.237 58.626 56.400 -0.017 0.000 0.835 69 E CB -0.123 29.565 29.700 -0.021 0.000 0.764 69 E HN 0.255 nan 8.360 nan 0.000 0.457 70 K N -0.300 120.090 120.400 -0.017 0.000 2.127 70 K HA -0.188 4.145 4.320 0.021 0.000 0.208 70 K C 1.964 178.567 176.600 0.004 0.000 1.047 70 K CA 1.322 57.606 56.287 -0.005 0.000 0.927 70 K CB -0.132 32.365 32.500 -0.003 0.000 0.716 70 K HN 0.148 nan 8.250 nan 0.000 0.450 71 L N -0.150 121.073 121.223 -0.001 0.000 2.478 71 L HA 0.158 4.511 4.340 0.021 0.000 0.223 71 L C 1.336 178.187 176.870 -0.031 0.000 1.140 71 L CA 1.653 56.494 54.840 0.002 0.000 0.842 71 L CB -0.329 41.738 42.059 0.013 0.000 0.953 71 L HN 0.549 nan 8.230 nan 0.000 0.452 72 G N -0.899 107.885 108.800 -0.027 0.000 2.155 72 G HA2 -0.262 3.711 3.960 0.021 0.000 0.257 72 G HA3 -0.262 3.711 3.960 0.021 0.000 0.257 72 G C 0.477 175.351 174.900 -0.043 0.000 0.983 72 G CA 0.329 45.405 45.100 -0.040 0.000 0.676 72 G HN 0.159 nan 8.290 nan 0.000 0.528 73 V N 0.387 120.291 119.914 -0.017 0.000 2.655 73 V HA 0.161 4.293 4.120 0.021 0.000 0.300 73 V C 1.596 177.726 176.094 0.059 0.000 1.044 73 V CA 1.211 63.528 62.300 0.029 0.000 1.095 73 V CB 1.384 33.277 31.823 0.118 0.000 0.952 73 V HN 0.425 nan 8.190 nan 0.000 0.485 74 K N 2.886 123.330 120.400 0.074 0.000 2.334 74 K HA 0.402 4.734 4.320 0.021 0.000 0.195 74 K C 0.441 177.098 176.600 0.095 0.000 1.045 74 K CA 0.664 56.997 56.287 0.077 0.000 1.004 74 K CB 0.716 33.266 32.500 0.083 0.000 0.837 74 K HN 0.746 nan 8.250 nan 0.000 0.510 75 A N 0.833 123.702 122.820 0.081 0.000 2.414 75 A HA 0.482 4.815 4.320 0.021 0.000 0.306 75 A C -1.994 175.814 177.584 0.372 0.000 1.054 75 A CA -0.546 51.593 52.037 0.170 0.000 0.724 75 A CB 1.000 19.968 19.000 -0.053 0.000 1.267 75 A HN 0.163 nan 8.150 nan 0.000 0.418 76 Y N 1.997 122.504 120.300 0.346 0.000 2.331 76 Y HA 0.575 5.137 4.550 0.019 0.000 0.334 76 Y C 0.049 176.226 175.900 0.462 0.000 0.960 76 Y CA -1.030 57.300 58.100 0.382 0.000 1.130 76 Y CB 1.234 39.854 38.460 0.267 0.000 1.164 76 Y HN 0.753 nan 8.280 nan 0.000 0.458 77 R N 7.462 128.050 120.500 0.147 0.000 2.207 77 R HA 0.502 4.855 4.340 0.021 0.000 0.334 77 R C -1.693 174.348 176.300 -0.433 0.000 1.013 77 R CA -0.260 55.687 56.100 -0.255 0.000 0.858 77 R CB 0.161 30.112 30.300 -0.581 0.000 1.094 77 R HN 0.588 nan 8.270 nan 0.000 0.457 78 F N 0.878 120.461 119.950 -0.612 0.000 2.629 78 F HA 0.636 5.174 4.527 0.019 0.000 0.316 78 F C -0.926 174.738 175.800 -0.227 0.000 1.081 78 F CA -1.158 56.537 58.000 -0.509 0.000 0.954 78 F CB 1.318 39.899 39.000 -0.698 0.000 1.337 78 F HN 0.406 nan 8.300 nan 0.000 0.474 79 S N 1.234 116.935 115.700 0.001 0.000 2.648 79 S HA 0.810 5.293 4.470 0.021 0.000 0.305 79 S C -0.991 173.649 174.600 0.066 0.000 1.094 79 S CA -0.776 57.408 58.200 -0.027 0.000 0.983 79 S CB 1.559 64.806 63.200 0.078 0.000 1.101 79 S HN 0.725 nan 8.310 nan 0.000 0.514 80 I N 1.981 122.537 120.570 -0.023 0.000 2.404 80 I HA 0.299 4.482 4.170 0.021 0.000 0.293 80 I C 0.245 176.514 176.117 0.253 0.000 0.992 80 I CA -0.588 60.608 61.300 -0.173 0.000 1.149 80 I CB 2.003 39.841 38.000 -0.270 0.000 1.315 80 I HN 0.762 nan 8.210 nan 0.000 0.446 81 S N 6.527 122.466 115.700 0.399 0.000 2.423 81 S HA -0.014 4.468 4.470 0.021 0.000 0.302 81 S C 0.933 175.821 174.600 0.480 0.000 1.143 81 S CA -0.343 58.144 58.200 0.479 0.000 1.080 81 S CB 0.033 63.528 63.200 0.492 0.000 1.081 81 S HN 0.686 nan 8.310 nan 0.000 0.522 82 W N 7.434 128.848 121.300 0.189 0.000 2.290 82 W HA -0.103 4.568 4.660 0.020 0.000 0.323 82 W C -1.386 175.078 176.519 -0.092 0.000 1.260 82 W CA 1.652 58.856 57.345 -0.235 0.000 1.266 82 W CB -1.799 27.429 29.460 -0.387 0.000 1.149 82 W HN 0.615 nan 8.180 nan 0.000 0.482 83 P HA -0.108 nan 4.420 nan 0.000 0.230 83 P C 1.368 178.768 177.300 0.167 0.000 1.158 83 P CA 1.536 64.709 63.100 0.121 0.000 0.769 83 P CB -0.320 31.418 31.700 0.064 0.000 0.807 84 R N -0.680 119.973 120.500 0.256 0.000 2.148 84 R HA 0.012 4.364 4.340 0.021 0.000 0.223 84 R C 1.980 178.455 176.300 0.292 0.000 1.088 84 R CA 0.856 57.114 56.100 0.262 0.000 0.985 84 R CB -0.369 30.148 30.300 0.362 0.000 0.880 84 R HN 0.222 nan 8.270 nan 0.000 0.451 85 I N 0.236 121.011 120.570 0.341 0.000 2.385 85 I HA -0.009 4.174 4.170 0.021 0.000 0.244 85 I C 0.731 176.993 176.117 0.241 0.000 1.089 85 I CA 0.879 62.378 61.300 0.331 0.000 1.410 85 I CB -0.381 37.872 38.000 0.421 0.000 1.117 85 I HN 0.002 nan 8.210 nan 0.000 0.429 86 L N 1.471 122.839 121.223 0.242 0.000 2.417 86 L HA 0.321 4.673 4.340 0.021 0.000 0.259 86 L C -1.764 175.155 176.870 0.082 0.000 1.023 86 L CA -1.072 53.870 54.840 0.171 0.000 0.901 86 L CB 1.534 43.737 42.059 0.239 0.000 1.227 86 L HN -0.147 nan 8.230 nan 0.000 0.454 87 P HA -0.184 nan 4.420 nan 0.000 0.217 87 P C 0.583 177.850 177.300 -0.056 0.000 1.148 87 P CA 1.278 64.381 63.100 0.004 0.000 0.828 87 P CB 0.287 31.993 31.700 0.009 0.000 0.783 88 E N -1.973 118.181 120.200 -0.076 0.000 2.444 88 E HA 0.211 4.574 4.350 0.021 0.000 0.191 88 E C 1.578 178.028 176.600 -0.250 0.000 1.041 88 E CA 0.637 56.949 56.400 -0.147 0.000 0.883 88 E CB -0.259 29.365 29.700 -0.126 0.000 1.024 88 E HN 0.224 nan 8.360 nan 0.000 0.470 89 G N 1.804 110.462 108.800 -0.238 0.000 2.498 89 G HA2 -0.325 3.647 3.960 0.021 0.000 0.229 89 G HA3 -0.325 3.647 3.960 0.021 0.000 0.229 89 G C 0.734 175.633 174.900 -0.001 0.000 1.156 89 G CA 0.727 45.615 45.100 -0.353 0.000 0.680 89 G HN 0.529 nan 8.290 nan 0.000 0.512 90 T N -2.845 111.655 114.554 -0.090 0.000 2.887 90 T HA 0.817 5.180 4.350 0.021 0.000 0.292 90 T C 1.415 176.118 174.700 0.004 0.000 1.087 90 T CA 0.880 62.990 62.100 0.017 0.000 1.009 90 T CB 1.838 70.692 68.868 -0.024 0.000 1.203 90 T HN 2.307 nan 8.240 nan 0.000 0.518 91 G N 1.663 110.485 108.800 0.036 0.000 2.720 91 G HA2 -0.284 3.689 3.960 0.021 0.000 0.293 91 G HA3 -0.284 3.689 3.960 0.021 0.000 0.293 91 G C 0.090 175.010 174.900 0.032 0.000 1.256 91 G CA 0.193 45.306 45.100 0.022 0.000 0.974 91 G HN 1.031 nan 8.290 nan 0.000 0.551 92 R N 0.490 121.003 120.500 0.022 0.000 2.522 92 R HA 0.420 4.773 4.340 0.021 0.000 0.284 92 R C -0.341 175.991 176.300 0.054 0.000 1.032 92 R CA 0.044 56.162 56.100 0.030 0.000 1.049 92 R CB 0.319 30.630 30.300 0.019 0.000 0.956 92 R HN 0.403 nan 8.270 nan 0.000 0.422 93 V N 5.060 125.009 119.914 0.057 0.000 2.398 93 V HA 0.105 4.237 4.120 0.021 0.000 0.286 93 V C -0.160 175.983 176.094 0.082 0.000 1.026 93 V CA -0.828 61.519 62.300 0.079 0.000 0.868 93 V CB 1.399 33.258 31.823 0.062 0.000 0.982 93 V HN 0.750 nan 8.190 nan 0.000 0.443 94 N N 3.694 122.459 118.700 0.110 0.000 2.415 94 N HA 0.120 4.873 4.740 0.021 0.000 0.246 94 N C 0.804 176.394 175.510 0.132 0.000 1.078 94 N CA -0.106 53.011 53.050 0.111 0.000 0.942 94 N CB 1.500 40.058 38.487 0.119 0.000 1.140 94 N HN 0.632 nan 8.380 nan 0.000 0.501 95 Q N 3.662 123.526 119.800 0.106 0.000 2.170 95 Q HA -0.043 4.310 4.340 0.021 0.000 0.203 95 Q C 0.936 177.020 176.000 0.139 0.000 0.976 95 Q CA 1.759 57.629 55.803 0.112 0.000 0.858 95 Q CB 0.135 28.922 28.738 0.082 0.000 0.907 95 Q HN 0.615 nan 8.270 nan 0.000 0.433 96 K N -1.211 119.268 120.400 0.132 0.000 2.211 96 K HA -0.034 4.299 4.320 0.021 0.000 0.203 96 K C 1.871 178.593 176.600 0.203 0.000 1.050 96 K CA 0.934 57.307 56.287 0.144 0.000 0.945 96 K CB -0.244 32.329 32.500 0.122 0.000 0.732 96 K HN 0.374 nan 8.250 nan 0.000 0.451 97 G N 1.213 110.156 108.800 0.238 0.000 2.394 97 G HA2 -0.200 3.772 3.960 0.021 0.000 0.215 97 G HA3 -0.200 3.772 3.960 0.021 0.000 0.215 97 G C 1.352 176.528 174.900 0.460 0.000 1.165 97 G CA 0.273 45.578 45.100 0.341 0.000 0.784 97 G HN 0.026 nan 8.290 nan 0.000 0.535 98 L N 1.339 122.806 121.223 0.406 0.000 2.012 98 L HA -0.040 4.312 4.340 0.021 0.000 0.210 98 L C 2.408 179.518 176.870 0.401 0.000 1.073 98 L CA 1.568 56.703 54.840 0.492 0.000 0.748 98 L CB -0.754 41.480 42.059 0.293 0.000 0.891 98 L HN 0.137 nan 8.230 nan 0.000 0.431 99 D N -1.275 119.266 120.400 0.235 0.000 2.104 99 D HA -0.257 4.395 4.640 0.021 0.000 0.194 99 D C 2.078 178.372 176.300 -0.011 0.000 0.994 99 D CA 1.082 55.151 54.000 0.115 0.000 0.830 99 D CB -0.354 40.497 40.800 0.086 0.000 0.959 99 D HN 0.224 nan 8.370 nan 0.000 0.452 100 F N 1.068 120.916 119.950 -0.170 0.000 2.045 100 F HA -0.348 4.192 4.527 0.021 0.000 0.297 100 F C 2.166 177.617 175.800 -0.582 0.000 1.114 100 F CA 1.671 59.385 58.000 -0.476 0.000 1.207 100 F CB -0.820 37.881 39.000 -0.499 0.000 0.964 100 F HN -0.010 nan 8.300 nan 0.000 0.486 101 Y N 0.134 120.272 120.300 -0.271 0.000 2.263 101 Y HA -0.147 4.414 4.550 0.019 0.000 0.292 101 Y C 2.501 178.104 175.900 -0.496 0.000 1.130 101 Y CA 1.280 59.103 58.100 -0.462 0.000 1.179 101 Y CB -1.255 37.066 38.460 -0.233 0.000 0.998 101 Y HN 0.108 nan 8.280 nan 0.000 0.532 102 N N 0.507 119.134 118.700 -0.123 0.000 2.061 102 N HA -0.197 4.556 4.740 0.021 0.000 0.193 102 N C 1.893 177.285 175.510 -0.196 0.000 1.030 102 N CA 1.473 54.492 53.050 -0.051 0.000 0.856 102 N CB -0.344 38.231 38.487 0.147 0.000 1.023 102 N HN 0.365 nan 8.380 nan 0.000 0.424 103 R N 0.342 120.628 120.500 -0.356 0.000 2.081 103 R HA -0.007 4.345 4.340 0.021 0.000 0.235 103 R C 2.363 178.300 176.300 -0.605 0.000 1.131 103 R CA 0.879 56.689 56.100 -0.484 0.000 0.960 103 R CB -0.330 29.539 30.300 -0.718 0.000 0.856 103 R HN 0.272 nan 8.270 nan 0.000 0.436 104 I N 0.510 120.584 120.570 -0.826 0.000 2.179 104 I HA -0.294 3.889 4.170 0.021 0.000 0.242 104 I C 2.234 178.173 176.117 -0.297 0.000 1.088 104 I CA 1.356 62.289 61.300 -0.612 0.000 1.357 104 I CB -0.172 37.356 38.000 -0.787 0.000 1.051 104 I HN 0.123 nan 8.210 nan 0.000 0.409 105 I N 0.526 120.946 120.570 -0.250 0.000 2.179 105 I HA -0.323 3.860 4.170 0.021 0.000 0.242 105 I C 2.070 178.167 176.117 -0.033 0.000 1.088 105 I CA 1.468 62.713 61.300 -0.091 0.000 1.357 105 I CB -0.450 37.492 38.000 -0.096 0.000 1.051 105 I HN 0.229 nan 8.210 nan 0.000 0.409 106 D N 0.229 120.603 120.400 -0.044 0.000 2.144 106 D HA -0.136 4.517 4.640 0.021 0.000 0.199 106 D C 2.240 178.554 176.300 0.023 0.000 0.984 106 D CA 1.559 55.562 54.000 0.005 0.000 0.834 106 D CB -0.372 40.432 40.800 0.007 0.000 0.955 106 D HN 0.290 nan 8.370 nan 0.000 0.465 107 T N 1.430 115.999 114.554 0.025 0.000 2.746 107 T HA -0.108 4.255 4.350 0.021 0.000 0.267 107 T C 1.902 176.634 174.700 0.054 0.000 1.039 107 T CA 0.337 62.480 62.100 0.071 0.000 1.142 107 T CB -0.169 68.803 68.868 0.174 0.000 0.866 107 T HN -0.001 nan 8.240 nan 0.000 0.444 108 L N 0.823 122.074 121.223 0.045 0.000 1.971 108 L HA -0.066 4.287 4.340 0.021 0.000 0.215 108 L C 2.356 179.268 176.870 0.069 0.000 1.072 108 L CA 1.528 56.409 54.840 0.068 0.000 0.758 108 L CB -1.471 40.651 42.059 0.104 0.000 0.889 108 L HN 0.219 nan 8.230 nan 0.000 0.433 109 L N -0.271 120.990 121.223 0.062 0.000 2.012 109 L HA -0.217 4.136 4.340 0.021 0.000 0.210 109 L C 2.644 179.544 176.870 0.051 0.000 1.073 109 L CA 1.762 56.638 54.840 0.060 0.000 0.748 109 L CB -1.331 40.761 42.059 0.057 0.000 0.891 109 L HN 0.525 nan 8.230 nan 0.000 0.431 110 E N 0.240 120.467 120.200 0.045 0.000 2.118 110 E HA -0.258 4.104 4.350 0.021 0.000 0.195 110 E C 1.454 178.074 176.600 0.034 0.000 0.992 110 E CA 1.464 57.887 56.400 0.038 0.000 0.804 110 E CB 0.009 29.730 29.700 0.036 0.000 0.741 110 E HN 0.465 nan 8.360 nan 0.000 0.458 111 K N -0.591 119.831 120.400 0.037 0.000 2.417 111 K HA 0.129 4.461 4.320 0.021 0.000 0.196 111 K C 0.778 177.401 176.600 0.038 0.000 1.023 111 K CA 0.397 56.702 56.287 0.030 0.000 1.122 111 K CB 0.563 33.077 32.500 0.023 0.000 0.850 111 K HN 0.318 nan 8.250 nan 0.000 0.521 112 G N 2.134 110.963 108.800 0.048 0.000 2.198 112 G HA2 -0.271 3.702 3.960 0.021 0.000 0.260 112 G HA3 -0.271 3.702 3.960 0.021 0.000 0.260 112 G C -0.007 174.936 174.900 0.072 0.000 1.025 112 G CA 0.043 45.176 45.100 0.056 0.000 0.769 112 G HN 0.272 nan 8.290 nan 0.000 0.507 113 I N 0.905 121.527 120.570 0.086 0.000 2.392 113 I HA 0.345 4.528 4.170 0.021 0.000 0.295 113 I C 0.621 176.833 176.117 0.158 0.000 0.985 113 I CA -0.572 60.802 61.300 0.122 0.000 1.221 113 I CB 1.737 39.813 38.000 0.127 0.000 1.366 113 I HN -0.013 nan 8.210 nan 0.000 0.467 114 T N 7.594 122.263 114.554 0.191 0.000 2.729 114 T HA 0.260 4.623 4.350 0.021 0.000 0.296 114 T C -2.434 172.454 174.700 0.312 0.000 0.928 114 T CA -1.142 61.090 62.100 0.220 0.000 1.045 114 T CB 0.440 69.456 68.868 0.247 0.000 0.902 114 T HN 0.283 nan 8.240 nan 0.000 0.500 115 P HA 0.315 nan 4.420 nan 0.000 0.282 115 P C -0.908 176.413 177.300 0.035 0.000 1.274 115 P CA -0.345 62.890 63.100 0.226 0.000 0.770 115 P CB 0.119 31.906 31.700 0.145 0.000 0.867 116 F N 2.690 122.518 119.950 -0.203 0.000 2.361 116 F HA 0.266 4.805 4.527 0.021 0.000 0.364 116 F C 0.232 175.616 175.800 -0.693 0.000 1.117 116 F CA -0.883 56.865 58.000 -0.419 0.000 1.071 116 F CB 1.340 40.085 39.000 -0.426 0.000 1.188 116 F HN -0.013 nan 8.300 nan 0.000 0.464 117 V N 3.504 122.980 119.914 -0.729 0.000 2.350 117 V HA 0.227 4.359 4.120 0.021 0.000 0.276 117 V C 0.033 175.878 176.094 -0.415 0.000 1.028 117 V CA -0.563 61.203 62.300 -0.889 0.000 0.860 117 V CB 1.422 32.564 31.823 -1.135 0.000 0.990 117 V HN 0.657 nan 8.190 nan 0.000 0.453 118 T N 6.830 121.191 114.554 -0.321 0.000 2.729 118 T HA 0.377 4.740 4.350 0.021 0.000 0.296 118 T C 1.403 176.124 174.700 0.034 0.000 0.928 118 T CA -0.125 61.938 62.100 -0.060 0.000 1.045 118 T CB 0.876 69.756 68.868 0.020 0.000 0.902 118 T HN 0.418 nan 8.240 nan 0.000 0.500 119 I N 1.652 122.316 120.570 0.157 0.000 2.252 119 I HA -0.045 4.138 4.170 0.021 0.000 0.245 119 I C 0.396 176.814 176.117 0.501 0.000 1.102 119 I CA 1.144 62.561 61.300 0.195 0.000 1.385 119 I CB 0.099 38.135 38.000 0.061 0.000 1.064 119 I HN 0.551 nan 8.210 nan 0.000 0.414 120 Y N 0.108 120.658 120.300 0.416 0.000 2.349 120 Y HA 0.346 4.910 4.550 0.024 0.000 0.324 120 Y C -0.409 175.732 175.900 0.402 0.000 1.005 120 Y CA -0.976 57.449 58.100 0.541 0.000 1.240 120 Y CB 0.613 39.484 38.460 0.685 0.000 1.117 120 Y HN 0.022 nan 8.280 nan 0.000 0.463 121 H N 6.179 125.157 119.070 -0.153 0.000 2.551 121 H HA 0.220 4.787 4.556 0.018 0.000 0.238 121 H C -0.831 174.274 175.328 -0.371 0.000 1.345 121 H CA -0.165 55.690 56.048 -0.322 0.000 1.105 121 H CB 0.040 29.660 29.762 -0.237 0.000 1.805 121 H HN 0.840 nan 8.280 nan 0.000 0.553 122 W N -0.340 120.446 121.300 -0.856 0.000 0.996 122 W HA -0.217 4.445 4.660 0.004 0.000 0.232 122 W C -0.282 176.240 176.519 0.004 0.000 0.967 122 W CA 0.636 57.695 57.345 -0.476 0.000 0.369 122 W CB -1.981 27.245 29.460 -0.390 0.000 1.970 122 W HN 0.561 nan 8.180 nan 0.000 1.126 123 D N 1.604 122.163 120.400 0.265 0.000 2.741 123 D HA 0.400 5.053 4.640 0.021 0.000 0.233 123 D C 0.337 176.929 176.300 0.486 0.000 1.160 123 D CA -0.288 53.973 54.000 0.435 0.000 1.003 123 D CB -0.411 40.634 40.800 0.408 0.000 1.064 123 D HN 0.091 nan 8.370 nan 0.000 0.503 124 L N 1.261 122.843 121.223 0.598 0.000 2.514 124 L HA 0.195 4.547 4.340 0.021 0.000 0.280 124 L C -2.313 174.577 176.870 0.033 0.000 1.223 124 L CA -1.126 53.945 54.840 0.385 0.000 0.864 124 L CB 0.167 42.410 42.059 0.307 0.000 1.118 124 L HN 0.033 nan 8.230 nan 0.000 0.494 125 P HA -0.060 nan 4.420 nan 0.000 0.263 125 P C 0.218 177.414 177.300 -0.174 0.000 1.195 125 P CA 0.232 63.163 63.100 -0.283 0.000 0.762 125 P CB 0.202 31.541 31.700 -0.601 0.000 0.799 126 F N 5.027 124.883 119.950 -0.157 0.000 2.147 126 F HA -0.316 4.223 4.527 0.021 0.000 0.301 126 F C 2.115 177.805 175.800 -0.184 0.000 1.084 126 F CA 2.241 60.165 58.000 -0.128 0.000 1.268 126 F CB -0.729 38.232 39.000 -0.065 0.000 1.009 126 F HN 0.374 nan 8.300 nan 0.000 0.486 127 A N 0.154 122.849 122.820 -0.209 0.000 1.940 127 A HA -0.167 4.165 4.320 0.021 0.000 0.219 127 A C 2.303 179.595 177.584 -0.486 0.000 1.176 127 A CA 1.901 53.741 52.037 -0.329 0.000 0.631 127 A CB -1.058 17.790 19.000 -0.253 0.000 0.814 127 A HN 0.505 nan 8.150 nan 0.000 0.446 128 L N -1.484 119.400 121.223 -0.565 0.000 2.179 128 L HA -0.121 4.232 4.340 0.021 0.000 0.208 128 L C 2.722 179.322 176.870 -0.449 0.000 1.096 128 L CA 1.207 55.630 54.840 -0.694 0.000 0.779 128 L CB -0.390 41.166 42.059 -0.839 0.000 0.922 128 L HN 0.423 nan 8.230 nan 0.000 0.443 129 Q N 0.982 120.535 119.800 -0.411 0.000 2.124 129 Q HA -0.170 4.183 4.340 0.021 0.000 0.202 129 Q C 2.129 177.919 176.000 -0.349 0.000 0.977 129 Q CA 1.652 57.266 55.803 -0.314 0.000 0.850 129 Q CB -0.361 28.201 28.738 -0.294 0.000 0.901 129 Q HN 0.463 nan 8.270 nan 0.000 0.429 130 L N 0.052 120.963 121.223 -0.520 0.000 2.187 130 L HA -0.156 4.196 4.340 0.021 0.000 0.213 130 L C 1.406 178.142 176.870 -0.223 0.000 1.100 130 L CA 1.081 55.681 54.840 -0.399 0.000 0.765 130 L CB -0.346 41.455 42.059 -0.431 0.000 0.904 130 L HN 0.086 nan 8.230 nan 0.000 0.437 131 K N 0.018 120.293 120.400 -0.207 0.000 2.493 131 K HA 0.272 4.604 4.320 0.021 0.000 0.207 131 K C 1.111 177.763 176.600 0.085 0.000 1.033 131 K CA 0.701 56.953 56.287 -0.057 0.000 1.161 131 K CB 0.861 33.307 32.500 -0.090 0.000 0.873 131 K HN 0.321 nan 8.250 nan 0.000 0.491 132 G N 0.573 109.379 108.800 0.011 0.000 2.213 132 G HA2 -0.280 3.693 3.960 0.021 0.000 0.226 132 G HA3 -0.280 3.693 3.960 0.021 0.000 0.226 132 G C 0.723 175.657 174.900 0.058 0.000 0.992 132 G CA 0.258 45.386 45.100 0.046 0.000 0.632 132 G HN 0.611 nan 8.290 nan 0.000 0.511 133 G N -0.254 108.576 108.800 0.049 0.000 2.634 133 G HA2 -0.358 3.614 3.960 0.021 0.000 0.309 133 G HA3 -0.358 3.614 3.960 0.021 0.000 0.309 133 G C 0.925 175.745 174.900 -0.134 0.000 1.265 133 G CA 1.213 46.270 45.100 -0.072 0.000 0.998 133 G HN 1.096 nan 8.290 nan 0.000 0.551 134 W N 1.291 122.620 121.300 0.049 0.000 2.611 134 W HA 0.341 5.012 4.660 0.018 0.000 0.251 134 W C 2.892 179.326 176.519 -0.142 0.000 1.265 134 W CA 1.114 58.407 57.345 -0.087 0.000 1.295 134 W CB -0.207 29.146 29.460 -0.178 0.000 1.129 134 W HN 0.717 nan 8.180 nan 0.000 0.630 135 A N -0.055 122.796 122.820 0.051 0.000 2.066 135 A HA -0.101 4.232 4.320 0.021 0.000 0.218 135 A C 1.097 178.681 177.584 0.001 0.000 1.157 135 A CA 0.719 52.764 52.037 0.013 0.000 0.670 135 A CB -0.452 18.566 19.000 0.030 0.000 0.804 135 A HN 0.104 nan 8.150 nan 0.000 0.453 136 N N 0.091 118.763 118.700 -0.046 0.000 2.419 136 N HA 0.179 4.932 4.740 0.021 0.000 0.264 136 N C 0.803 176.170 175.510 -0.238 0.000 1.031 136 N CA -0.295 52.683 53.050 -0.121 0.000 0.951 136 N CB 0.628 39.053 38.487 -0.104 0.000 1.101 136 N HN 0.262 nan 8.380 nan 0.000 0.488 137 R N 2.246 122.654 120.500 -0.153 0.000 2.154 137 R HA -0.165 4.188 4.340 0.021 0.000 0.248 137 R C 0.854 176.967 176.300 -0.312 0.000 1.155 137 R CA 1.576 57.588 56.100 -0.146 0.000 0.979 137 R CB 0.117 30.380 30.300 -0.063 0.000 0.869 137 R HN 0.703 nan 8.270 nan 0.000 0.452 138 E N 0.363 120.265 120.200 -0.496 0.000 2.331 138 E HA -0.196 4.166 4.350 0.021 0.000 0.199 138 E C 1.804 177.536 176.600 -1.448 0.000 1.008 138 E CA 0.582 56.501 56.400 -0.802 0.000 0.843 138 E CB -0.184 29.092 29.700 -0.708 0.000 0.761 138 E HN 0.376 nan 8.360 nan 0.000 0.507 139 I N 0.801 120.571 120.570 -1.335 0.000 2.423 139 I HA -0.299 3.884 4.170 0.021 0.000 0.254 139 I C 2.218 178.186 176.117 -0.250 0.000 1.151 139 I CA 0.831 61.622 61.300 -0.848 0.000 1.421 139 I CB -0.002 37.660 38.000 -0.563 0.000 1.079 139 I HN 0.067 nan 8.210 nan 0.000 0.431 140 A N 0.374 123.078 122.820 -0.193 0.000 1.883 140 A HA -0.267 4.065 4.320 0.021 0.000 0.217 140 A C 1.970 179.574 177.584 0.033 0.000 1.186 140 A CA 2.247 54.283 52.037 -0.003 0.000 0.624 140 A CB -0.740 18.244 19.000 -0.025 0.000 0.822 140 A HN 0.473 nan 8.150 nan 0.000 0.444 141 D N -0.916 119.436 120.400 -0.081 0.000 2.097 141 D HA -0.161 4.492 4.640 0.021 0.000 0.197 141 D C 1.853 178.263 176.300 0.183 0.000 0.984 141 D CA 1.126 55.134 54.000 0.013 0.000 0.826 141 D CB -0.433 40.353 40.800 -0.023 0.000 0.973 141 D HN 0.692 nan 8.370 nan 0.000 0.460 142 W N 0.773 122.164 121.300 0.151 0.000 2.335 142 W HA -0.118 4.554 4.660 0.019 0.000 0.311 142 W C 2.290 179.020 176.519 0.351 0.000 1.213 142 W CA -0.072 57.420 57.345 0.246 0.000 1.274 142 W CB -1.649 27.955 29.460 0.240 0.000 1.148 142 W HN -0.039 nan 8.180 nan 0.000 0.498 143 F N 1.165 121.335 119.950 0.366 0.000 2.186 143 F HA -0.058 4.482 4.527 0.021 0.000 0.299 143 F C 2.352 178.132 175.800 -0.033 0.000 1.090 143 F CA 1.929 59.988 58.000 0.097 0.000 1.307 143 F CB -0.739 38.342 39.000 0.136 0.000 1.019 143 F HN -0.155 nan 8.300 nan 0.000 0.489 144 A N -0.111 122.726 122.820 0.028 0.000 1.873 144 A HA -0.230 4.103 4.320 0.021 0.000 0.215 144 A C 2.257 179.746 177.584 -0.158 0.000 1.186 144 A CA 1.713 53.694 52.037 -0.092 0.000 0.616 144 A CB -1.010 18.001 19.000 0.018 0.000 0.823 144 A HN 0.547 nan 8.150 nan 0.000 0.442 145 E N -1.525 118.660 120.200 -0.026 0.000 2.077 145 E HA -0.254 4.108 4.350 0.021 0.000 0.193 145 E C 1.890 178.437 176.600 -0.088 0.000 0.989 145 E CA 1.545 57.936 56.400 -0.015 0.000 0.800 145 E CB -0.403 29.360 29.700 0.104 0.000 0.746 145 E HN 0.658 nan 8.360 nan 0.000 0.452 146 Y N 1.660 121.783 120.300 -0.295 0.000 2.114 146 Y HA -0.183 4.380 4.550 0.021 0.000 0.284 146 Y C 2.439 177.919 175.900 -0.700 0.000 1.143 146 Y CA 1.921 59.711 58.100 -0.517 0.000 1.135 146 Y CB -0.810 37.038 38.460 -1.020 0.000 0.980 146 Y HN -0.001 nan 8.280 nan 0.000 0.499 147 S N 0.660 115.660 115.700 -1.168 0.000 2.365 147 S HA -0.271 4.212 4.470 0.021 0.000 0.225 147 S C 2.133 175.850 174.600 -1.471 0.000 1.039 147 S CA 1.640 58.909 58.200 -1.552 0.000 1.033 147 S CB -0.499 61.899 63.200 -1.337 0.000 0.887 147 S HN 0.515 nan 8.310 nan 0.000 0.447 148 R N 0.730 120.775 120.500 -0.758 0.000 2.091 148 R HA -0.113 4.240 4.340 0.021 0.000 0.238 148 R C 2.077 178.155 176.300 -0.369 0.000 1.136 148 R CA 1.487 57.348 56.100 -0.399 0.000 0.959 148 R CB -0.456 29.733 30.300 -0.184 0.000 0.856 148 R HN 0.273 nan 8.270 nan 0.000 0.437 149 V N 1.318 121.015 119.914 -0.363 0.000 2.295 149 V HA -0.263 3.869 4.120 0.021 0.000 0.246 149 V C 2.382 178.256 176.094 -0.367 0.000 1.049 149 V CA 1.760 63.901 62.300 -0.265 0.000 1.024 149 V CB -0.370 31.372 31.823 -0.136 0.000 0.648 149 V HN 0.356 nan 8.190 nan 0.000 0.447 150 L N -1.295 119.614 121.223 -0.523 0.000 2.017 150 L HA -0.166 4.187 4.340 0.021 0.000 0.208 150 L C 2.543 179.274 176.870 -0.231 0.000 1.073 150 L CA 1.624 56.228 54.840 -0.393 0.000 0.745 150 L CB -0.757 41.069 42.059 -0.388 0.000 0.894 150 L HN 0.259 nan 8.230 nan 0.000 0.432 151 F N 0.449 120.152 119.950 -0.411 0.000 2.095 151 F HA -0.190 4.349 4.527 0.021 0.000 0.298 151 F C 2.747 178.431 175.800 -0.193 0.000 1.104 151 F CA 0.912 58.678 58.000 -0.389 0.000 1.232 151 F CB -1.002 37.732 39.000 -0.444 0.000 0.987 151 F HN 0.082 nan 8.300 nan 0.000 0.475 152 E N 0.073 120.247 120.200 -0.044 0.000 2.153 152 E HA -0.157 4.205 4.350 0.021 0.000 0.194 152 E C 1.893 178.437 176.600 -0.093 0.000 0.988 152 E CA 0.793 57.154 56.400 -0.066 0.000 0.811 152 E CB -0.403 29.243 29.700 -0.091 0.000 0.746 152 E HN 0.507 nan 8.360 nan 0.000 0.466 153 N N -0.815 117.744 118.700 -0.235 0.000 2.368 153 N HA -0.013 4.739 4.740 0.021 0.000 0.176 153 N C 1.016 176.412 175.510 -0.190 0.000 1.021 153 N CA 0.656 53.481 53.050 -0.375 0.000 0.888 153 N CB 0.191 38.180 38.487 -0.829 0.000 0.995 153 N HN 0.119 nan 8.380 nan 0.000 0.437 154 F N -0.604 119.494 119.950 0.248 0.000 2.784 154 F HA 0.379 4.919 4.527 0.021 0.000 0.323 154 F C 2.181 178.211 175.800 0.383 0.000 1.085 154 F CA -0.557 57.624 58.000 0.303 0.000 1.196 154 F CB -0.641 38.570 39.000 0.352 0.000 1.053 154 F HN -0.129 nan 8.300 nan 0.000 0.578 155 G N 0.885 110.013 108.800 0.546 0.000 2.498 155 G HA2 -0.231 3.742 3.960 0.021 0.000 0.219 155 G HA3 -0.231 3.742 3.960 0.021 0.000 0.219 155 G C 1.368 176.431 174.900 0.273 0.000 1.119 155 G CA 1.211 46.596 45.100 0.475 0.000 0.766 155 G HN 0.436 nan 8.290 nan 0.000 0.552 156 D N 0.210 120.738 120.400 0.213 0.000 2.269 156 D HA -0.046 4.607 4.640 0.021 0.000 0.208 156 D C 2.181 178.570 176.300 0.148 0.000 0.963 156 D CA 0.617 54.701 54.000 0.141 0.000 0.864 156 D CB -0.116 40.752 40.800 0.112 0.000 0.936 156 D HN 0.368 nan 8.370 nan 0.000 0.505 157 R N -0.232 120.384 120.500 0.193 0.000 2.302 157 R HA 0.237 4.589 4.340 0.021 0.000 0.187 157 R C 0.290 176.660 176.300 0.116 0.000 0.904 157 R CA -0.080 56.105 56.100 0.141 0.000 1.105 157 R CB 0.867 31.247 30.300 0.134 0.000 1.239 157 R HN -0.075 nan 8.270 nan 0.000 0.620 158 V N 3.221 123.220 119.914 0.142 0.000 2.470 158 V HA 0.088 4.221 4.120 0.021 0.000 0.276 158 V C 0.558 176.708 176.094 0.094 0.000 1.040 158 V CA 0.428 62.700 62.300 -0.048 0.000 1.008 158 V CB 1.385 32.970 31.823 -0.396 0.000 0.990 158 V HN 0.208 nan 8.190 nan 0.000 0.477 159 K N 2.928 123.305 120.400 -0.039 0.000 2.447 159 K HA 0.312 4.645 4.320 0.021 0.000 0.205 159 K C -0.147 176.452 176.600 -0.001 0.000 1.059 159 K CA -0.028 56.331 56.287 0.120 0.000 1.065 159 K CB 0.537 33.091 32.500 0.089 0.000 0.885 159 K HN 0.553 nan 8.250 nan 0.000 0.545 160 N N 0.257 118.712 118.700 -0.408 0.000 2.461 160 N HA 0.232 4.984 4.740 0.021 0.000 0.284 160 N C -1.392 173.684 175.510 -0.723 0.000 1.049 160 N CA -0.317 52.321 53.050 -0.688 0.000 0.889 160 N CB 1.214 38.735 38.487 -1.610 0.000 1.365 160 N HN -0.072 nan 8.380 nan 0.000 0.499 161 W N 2.161 123.292 121.300 -0.281 0.000 2.883 161 W HA 0.583 5.255 4.660 0.020 0.000 0.335 161 W C -0.312 176.120 176.519 -0.145 0.000 1.083 161 W CA -0.510 56.703 57.345 -0.220 0.000 1.233 161 W CB 1.460 30.734 29.460 -0.309 0.000 1.412 161 W HN 0.216 nan 8.180 nan 0.000 0.490 162 I N 2.571 123.215 120.570 0.123 0.000 2.418 162 I HA 0.191 4.374 4.170 0.021 0.000 0.287 162 I C 1.315 177.490 176.117 0.097 0.000 1.008 162 I CA -0.384 60.939 61.300 0.037 0.000 1.104 162 I CB 2.140 40.157 38.000 0.028 0.000 1.264 162 I HN 0.641 nan 8.210 nan 0.000 0.438 163 T N 4.628 119.240 114.554 0.097 0.000 2.639 163 T HA 0.081 4.444 4.350 0.021 0.000 0.261 163 T C 0.587 175.474 174.700 0.312 0.000 1.053 163 T CA 0.852 63.126 62.100 0.290 0.000 1.158 163 T CB -0.071 69.042 68.868 0.409 0.000 0.863 163 T HN 0.337 nan 8.240 nan 0.000 0.413 164 L N 1.488 122.754 121.223 0.072 0.000 2.386 164 L HA 0.539 4.891 4.340 0.021 0.000 0.271 164 L C -0.813 175.989 176.870 -0.113 0.000 0.993 164 L CA -1.086 53.762 54.840 0.012 0.000 0.819 164 L CB 1.865 43.800 42.059 -0.207 0.000 1.294 164 L HN 0.118 nan 8.230 nan 0.000 0.414 165 N N 2.290 120.957 118.700 -0.054 0.000 2.414 165 N HA 0.139 4.891 4.740 0.021 0.000 0.256 165 N C -0.687 174.806 175.510 -0.028 0.000 1.029 165 N CA -0.024 52.906 53.050 -0.201 0.000 0.948 165 N CB 0.390 38.475 38.487 -0.670 0.000 1.102 165 N HN 0.575 nan 8.380 nan 0.000 0.496 166 E N 1.935 122.067 120.200 -0.115 0.000 2.240 166 E HA -0.164 4.199 4.350 0.021 0.000 0.194 166 E C -1.801 174.734 176.600 -0.109 0.000 1.385 166 E CA 0.055 56.450 56.400 -0.009 0.000 0.686 166 E CB -0.554 29.247 29.700 0.170 0.000 1.125 166 E HN 0.666 nan 8.360 nan 0.000 0.359 167 P HA -0.196 nan 4.420 nan 0.000 0.222 167 P C 1.224 178.385 177.300 -0.231 0.000 1.147 167 P CA 1.029 63.849 63.100 -0.466 0.000 0.790 167 P CB -0.046 31.171 31.700 -0.806 0.000 0.780 168 W N 1.068 122.257 121.300 -0.185 0.000 2.358 168 W HA -0.179 4.490 4.660 0.015 0.000 0.303 168 W C 1.994 178.334 176.519 -0.298 0.000 1.208 168 W CA 1.324 58.618 57.345 -0.085 0.000 1.274 168 W CB -0.813 28.613 29.460 -0.056 0.000 1.138 168 W HN -0.307 nan 8.180 nan 0.000 0.515 169 V N 0.135 120.007 119.914 -0.071 0.000 2.295 169 V HA -0.334 3.799 4.120 0.021 0.000 0.246 169 V C 2.117 177.806 176.094 -0.675 0.000 1.049 169 V CA 1.880 63.946 62.300 -0.389 0.000 1.024 169 V CB -1.402 30.226 31.823 -0.325 0.000 0.648 169 V HN 0.133 nan 8.190 nan 0.000 0.447 170 V N 0.219 119.742 119.914 -0.652 0.000 2.255 170 V HA -0.296 3.837 4.120 0.021 0.000 0.247 170 V C 2.655 178.532 176.094 -0.362 0.000 1.051 170 V CA 2.336 64.288 62.300 -0.580 0.000 1.018 170 V CB -1.111 30.390 31.823 -0.537 0.000 0.641 170 V HN 0.571 nan 8.190 nan 0.000 0.445 171 A N -0.111 122.443 122.820 -0.444 0.000 1.840 171 A HA -0.093 4.240 4.320 0.021 0.000 0.214 171 A C 2.102 179.384 177.584 -0.503 0.000 1.198 171 A CA 1.707 53.489 52.037 -0.425 0.000 0.608 171 A CB -0.469 18.244 19.000 -0.478 0.000 0.839 171 A HN 0.375 nan 8.150 nan 0.000 0.443 172 I N -0.068 119.956 120.570 -0.910 0.000 2.277 172 I HA -0.104 4.078 4.170 0.021 0.000 0.243 172 I C 2.481 177.946 176.117 -1.087 0.000 1.094 172 I CA 1.059 61.656 61.300 -1.172 0.000 1.393 172 I CB -1.340 35.463 38.000 -1.995 0.000 1.078 172 I HN 0.118 nan 8.210 nan 0.000 0.417 173 V N 1.091 120.397 119.914 -1.014 0.000 2.548 173 V HA -0.053 4.079 4.120 0.021 0.000 0.249 173 V C 2.549 178.353 176.094 -0.483 0.000 1.055 173 V CA 1.714 63.591 62.300 -0.705 0.000 1.065 173 V CB -1.238 30.169 31.823 -0.693 0.000 0.681 173 V HN 0.489 nan 8.190 nan 0.000 0.462 174 G N -0.996 107.524 108.800 -0.468 0.000 2.430 174 G HA2 -0.140 3.833 3.960 0.021 0.000 0.216 174 G HA3 -0.140 3.833 3.960 0.021 0.000 0.216 174 G C 1.169 175.738 174.900 -0.552 0.000 1.146 174 G CA 0.633 45.437 45.100 -0.494 0.000 0.793 174 G HN 0.665 nan 8.290 nan 0.000 0.537 175 H N -2.052 116.834 119.070 -0.306 0.000 3.241 175 H HA 0.353 4.924 4.556 0.025 0.000 0.260 175 H C 1.509 176.716 175.328 -0.201 0.000 1.084 175 H CA -0.260 55.660 56.048 -0.214 0.000 1.203 175 H CB 0.798 30.449 29.762 -0.185 0.000 1.524 175 H HN 0.242 nan 8.280 nan 0.000 0.521 176 L N -1.029 120.086 121.223 -0.180 0.000 2.519 176 L HA 0.188 4.540 4.340 0.021 0.000 0.194 176 L C 1.240 178.133 176.870 0.038 0.000 1.072 176 L CA 1.239 56.001 54.840 -0.130 0.000 0.845 176 L CB -0.529 41.365 42.059 -0.274 0.000 1.138 176 L HN 0.225 nan 8.230 nan 0.000 0.487 177 Y N -0.075 120.141 120.300 -0.140 0.000 2.395 177 Y HA 0.184 4.745 4.550 0.017 0.000 0.293 177 Y C 1.781 177.640 175.900 -0.068 0.000 1.123 177 Y CA 0.186 58.230 58.100 -0.093 0.000 1.227 177 Y CB -0.008 38.382 38.460 -0.117 0.000 1.012 177 Y HN 0.397 nan 8.280 nan 0.000 0.552 178 G N 0.228 109.050 108.800 0.037 0.000 2.153 178 G HA2 -0.298 3.675 3.960 0.021 0.000 0.252 178 G HA3 -0.298 3.675 3.960 0.021 0.000 0.252 178 G C 0.706 175.662 174.900 0.095 0.000 0.994 178 G CA 0.542 45.654 45.100 0.019 0.000 0.698 178 G HN 0.297 nan 8.290 nan 0.000 0.521 179 V N -0.487 119.473 119.914 0.077 0.000 3.052 179 V HA 0.179 4.311 4.120 0.021 0.000 0.254 179 V C 1.244 177.518 176.094 0.299 0.000 1.100 179 V CA 1.424 63.842 62.300 0.197 0.000 1.112 179 V CB -0.171 31.731 31.823 0.130 0.000 0.738 179 V HN 0.648 nan 8.190 nan 0.000 0.469 180 H N -1.350 117.571 119.070 -0.248 0.000 2.731 180 H HA 0.655 5.215 4.556 0.007 0.000 0.368 180 H C 0.242 174.693 175.328 -1.461 0.000 1.168 180 H CA -0.655 55.039 56.048 -0.591 0.000 1.181 180 H CB 1.690 31.287 29.762 -0.275 0.000 1.743 180 H HN 0.311 nan 8.280 nan 0.000 0.547 181 A N 2.304 123.867 122.820 -2.095 0.000 2.555 181 A HA 0.009 4.342 4.320 0.021 0.000 0.233 181 A C -1.608 175.489 177.584 -0.812 0.000 1.060 181 A CA -0.759 50.286 52.037 -1.653 0.000 0.759 181 A CB -0.179 17.874 19.000 -1.578 0.000 0.995 181 A HN 0.603 nan 8.150 nan 0.000 0.506 182 P HA 0.112 nan 4.420 nan 0.000 0.255 182 P C 0.694 177.799 177.300 -0.324 0.000 1.301 182 P CA 0.942 63.786 63.100 -0.426 0.000 0.817 182 P CB -0.115 31.442 31.700 -0.240 0.000 1.259 183 G N 0.237 108.753 108.800 -0.474 0.000 2.248 183 G HA2 -0.268 3.704 3.960 0.021 0.000 0.263 183 G HA3 -0.268 3.704 3.960 0.021 0.000 0.263 183 G C -0.297 174.574 174.900 -0.048 0.000 1.082 183 G CA 0.089 45.126 45.100 -0.106 0.000 0.863 183 G HN 0.421 nan 8.290 nan 0.000 0.495 184 M N -0.544 118.968 119.600 -0.148 0.000 2.654 184 M HA 0.760 5.252 4.480 0.021 0.000 0.310 184 M C 0.367 176.652 176.300 -0.025 0.000 1.211 184 M CA -0.952 54.313 55.300 -0.059 0.000 0.947 184 M CB 1.033 33.603 32.600 -0.050 0.000 1.647 184 M HN 0.121 nan 8.290 nan 0.000 0.481 185 R N 2.334 122.840 120.500 0.011 0.000 2.639 185 R HA 0.267 4.620 4.340 0.021 0.000 0.273 185 R C -1.706 174.609 176.300 0.026 0.000 1.732 185 R CA -0.460 55.654 56.100 0.024 0.000 1.586 185 R CB 0.519 30.843 30.300 0.040 0.000 1.263 185 R HN 0.548 nan 8.270 nan 0.000 0.615 186 D N 2.423 122.834 120.400 0.020 0.000 2.763 186 D HA 0.113 4.766 4.640 0.021 0.000 0.235 186 D C 0.377 176.677 176.300 -0.001 0.000 1.334 186 D CA -0.493 53.526 54.000 0.032 0.000 0.950 186 D CB 1.659 42.490 40.800 0.051 0.000 1.433 186 D HN 0.303 nan 8.370 nan 0.000 0.580 187 I N 3.680 124.212 120.570 -0.062 0.000 2.394 187 I HA -0.232 3.951 4.170 0.021 0.000 0.251 187 I C 1.137 177.126 176.117 -0.214 0.000 1.136 187 I CA 1.131 62.282 61.300 -0.247 0.000 1.425 187 I CB 0.131 37.764 38.000 -0.611 0.000 1.079 187 I HN 0.429 nan 8.210 nan 0.000 0.425 188 Y N -0.435 119.760 120.300 -0.175 0.000 2.200 188 Y HA -0.194 4.368 4.550 0.020 0.000 0.290 188 Y C 2.452 178.354 175.900 0.004 0.000 1.137 188 Y CA 1.504 59.587 58.100 -0.028 0.000 1.163 188 Y CB -0.812 37.643 38.460 -0.008 0.000 0.988 188 Y HN -0.057 nan 8.280 nan 0.000 0.518 189 V N -0.107 119.889 119.914 0.136 0.000 2.287 189 V HA -0.366 3.767 4.120 0.021 0.000 0.248 189 V C 2.514 178.567 176.094 -0.067 0.000 1.053 189 V CA 1.826 64.153 62.300 0.045 0.000 1.027 189 V CB -1.373 30.486 31.823 0.060 0.000 0.646 189 V HN 0.478 nan 8.190 nan 0.000 0.447 190 A N -0.785 121.971 122.820 -0.107 0.000 1.908 190 A HA -0.197 4.135 4.320 0.021 0.000 0.218 190 A C 2.024 179.372 177.584 -0.393 0.000 1.181 190 A CA 1.959 53.819 52.037 -0.295 0.000 0.627 190 A CB -0.677 18.104 19.000 -0.364 0.000 0.818 190 A HN 0.512 nan 8.150 nan 0.000 0.445 191 F N -0.768 119.087 119.950 -0.158 0.000 2.416 191 F HA 0.066 4.607 4.527 0.024 0.000 0.296 191 F C 2.468 178.214 175.800 -0.089 0.000 1.099 191 F CA 0.859 58.772 58.000 -0.144 0.000 1.427 191 F CB -0.051 38.844 39.000 -0.174 0.000 1.079 191 F HN 0.066 nan 8.300 nan 0.000 0.536 192 R N -0.002 120.558 120.500 0.100 0.000 2.115 192 R HA -0.102 4.251 4.340 0.021 0.000 0.230 192 R C 2.388 178.723 176.300 0.058 0.000 1.111 192 R CA 1.068 57.224 56.100 0.093 0.000 0.976 192 R CB -0.524 29.825 30.300 0.081 0.000 0.870 192 R HN 0.257 nan 8.270 nan 0.000 0.445 193 A N 0.574 123.345 122.820 -0.083 0.000 1.873 193 A HA -0.094 4.238 4.320 0.021 0.000 0.215 193 A C 2.294 179.821 177.584 -0.094 0.000 1.186 193 A CA 1.150 53.099 52.037 -0.147 0.000 0.616 193 A CB -0.567 18.137 19.000 -0.493 0.000 0.823 193 A HN 0.093 nan 8.150 nan 0.000 0.442 194 V N -0.213 119.640 119.914 -0.101 0.000 2.231 194 V HA -0.377 3.756 4.120 0.021 0.000 0.250 194 V C 2.518 178.745 176.094 0.220 0.000 1.058 194 V CA 2.809 65.143 62.300 0.056 0.000 1.022 194 V CB -1.016 30.785 31.823 -0.037 0.000 0.640 194 V HN 0.836 nan 8.190 nan 0.000 0.445 195 H N 0.369 119.522 119.070 0.139 0.000 2.353 195 H HA -0.099 4.470 4.556 0.020 0.000 0.300 195 H C 2.221 177.650 175.328 0.169 0.000 1.090 195 H CA 2.002 58.183 56.048 0.221 0.000 1.327 195 H CB -0.120 29.762 29.762 0.200 0.000 1.383 195 H HN 0.365 nan 8.280 nan 0.000 0.508 196 N N 0.067 118.860 118.700 0.155 0.000 2.244 196 N HA -0.106 4.647 4.740 0.021 0.000 0.183 196 N C 2.043 177.624 175.510 0.118 0.000 1.016 196 N CA 0.827 53.944 53.050 0.112 0.000 0.866 196 N CB -0.220 38.366 38.487 0.166 0.000 0.980 196 N HN 0.368 nan 8.380 nan 0.000 0.430 197 L N 0.561 121.804 121.223 0.033 0.000 2.046 197 L HA -0.111 4.242 4.340 0.021 0.000 0.208 197 L C 2.235 179.070 176.870 -0.059 0.000 1.077 197 L CA 0.766 55.491 54.840 -0.193 0.000 0.747 197 L CB -0.356 41.458 42.059 -0.408 0.000 0.896 197 L HN 0.126 nan 8.230 nan 0.000 0.432 198 L N -0.676 120.583 121.223 0.060 0.000 2.012 198 L HA -0.242 4.110 4.340 0.021 0.000 0.210 198 L C 2.836 179.744 176.870 0.063 0.000 1.073 198 L CA 1.491 56.392 54.840 0.102 0.000 0.748 198 L CB -0.394 41.720 42.059 0.091 0.000 0.891 198 L HN 0.219 nan 8.230 nan 0.000 0.431 199 R N -0.469 120.013 120.500 -0.030 0.000 2.092 199 R HA -0.073 4.280 4.340 0.021 0.000 0.231 199 R C 2.391 178.721 176.300 0.051 0.000 1.119 199 R CA 1.136 57.221 56.100 -0.024 0.000 0.970 199 R CB -0.480 29.775 30.300 -0.075 0.000 0.864 199 R HN 0.336 nan 8.270 nan 0.000 0.440 200 A N 0.915 123.790 122.820 0.092 0.000 1.873 200 A HA -0.238 4.095 4.320 0.021 0.000 0.215 200 A C 1.997 179.724 177.584 0.238 0.000 1.186 200 A CA 1.821 53.967 52.037 0.181 0.000 0.616 200 A CB -0.793 18.314 19.000 0.179 0.000 0.823 200 A HN 0.501 nan 8.150 nan 0.000 0.442 201 H N 0.224 119.303 119.070 0.015 0.000 2.289 201 H HA -0.084 4.485 4.556 0.021 0.000 0.296 201 H C 2.064 177.445 175.328 0.088 0.000 1.091 201 H CA 2.553 58.641 56.048 0.066 0.000 1.274 201 H CB -0.380 29.353 29.762 -0.047 0.000 1.364 201 H HN 0.365 nan 8.280 nan 0.000 0.490 202 A N 0.508 123.243 122.820 -0.143 0.000 1.902 202 A HA -0.169 4.164 4.320 0.021 0.000 0.217 202 A C 2.511 180.029 177.584 -0.110 0.000 1.181 202 A CA 1.689 53.604 52.037 -0.202 0.000 0.623 202 A CB -0.743 18.231 19.000 -0.043 0.000 0.818 202 A HN 0.514 nan 8.150 nan 0.000 0.443 203 R N -0.533 119.963 120.500 -0.007 0.000 2.096 203 R HA -0.091 4.261 4.340 0.021 0.000 0.235 203 R C 2.335 178.650 176.300 0.026 0.000 1.127 203 R CA 1.422 57.534 56.100 0.021 0.000 0.968 203 R CB -0.398 29.937 30.300 0.058 0.000 0.861 203 R HN 0.488 nan 8.270 nan 0.000 0.440 204 A N -0.098 122.763 122.820 0.068 0.000 1.877 204 A HA -0.124 4.209 4.320 0.021 0.000 0.216 204 A C 2.230 179.844 177.584 0.050 0.000 1.186 204 A CA 1.667 53.735 52.037 0.051 0.000 0.620 204 A CB -0.674 18.370 19.000 0.073 0.000 0.822 204 A HN 0.193 nan 8.150 nan 0.000 0.443 205 V N 0.227 120.067 119.914 -0.123 0.000 2.324 205 V HA -0.330 3.803 4.120 0.021 0.000 0.250 205 V C 2.530 178.600 176.094 -0.038 0.000 1.060 205 V CA 2.559 64.768 62.300 -0.152 0.000 1.042 205 V CB -0.737 30.906 31.823 -0.300 0.000 0.650 205 V HN 0.663 nan 8.190 nan 0.000 0.450 206 K N -0.183 120.190 120.400 -0.046 0.000 2.026 206 K HA -0.156 4.176 4.320 0.021 0.000 0.208 206 K C 2.049 178.638 176.600 -0.017 0.000 1.048 206 K CA 1.664 57.932 56.287 -0.031 0.000 0.929 206 K CB -0.252 32.230 32.500 -0.030 0.000 0.713 206 K HN 0.329 nan 8.250 nan 0.000 0.439 207 V N 1.044 120.971 119.914 0.022 0.000 2.407 207 V HA -0.239 3.894 4.120 0.021 0.000 0.248 207 V C 2.012 178.106 176.094 0.001 0.000 1.055 207 V CA 1.834 64.159 62.300 0.042 0.000 1.049 207 V CB -0.616 31.264 31.823 0.095 0.000 0.662 207 V HN 0.325 nan 8.190 nan 0.000 0.455 208 F N 1.587 121.385 119.950 -0.253 0.000 2.095 208 F HA -0.197 4.343 4.527 0.022 0.000 0.298 208 F C 2.591 178.107 175.800 -0.474 0.000 1.104 208 F CA 1.685 59.214 58.000 -0.784 0.000 1.232 208 F CB -0.259 38.149 39.000 -0.987 0.000 0.987 208 F HN 0.001 nan 8.300 nan 0.000 0.475 209 R N 0.847 121.195 120.500 -0.254 0.000 2.127 209 R HA -0.171 4.182 4.340 0.021 0.000 0.238 209 R C 1.920 178.068 176.300 -0.253 0.000 1.134 209 R CA 1.760 57.712 56.100 -0.247 0.000 0.975 209 R CB -1.201 29.038 30.300 -0.103 0.000 0.865 209 R HN 0.510 nan 8.270 nan 0.000 0.447 210 E N -0.793 119.285 120.200 -0.204 0.000 2.371 210 E HA 0.003 4.366 4.350 0.021 0.000 0.194 210 E C 0.945 177.433 176.600 -0.187 0.000 1.012 210 E CA 0.932 57.238 56.400 -0.156 0.000 0.860 210 E CB 0.333 29.976 29.700 -0.095 0.000 0.811 210 E HN 0.265 nan 8.360 nan 0.000 0.502 211 T N -0.451 113.933 114.554 -0.284 0.000 3.056 211 T HA 0.100 4.463 4.350 0.021 0.000 0.243 211 T C 0.585 175.070 174.700 -0.359 0.000 0.995 211 T CA 0.110 62.056 62.100 -0.257 0.000 1.091 211 T CB 0.812 69.585 68.868 -0.159 0.000 0.990 211 T HN -0.153 nan 8.240 nan 0.000 0.464 212 V N 2.463 121.980 119.914 -0.660 0.000 2.313 212 V HA 0.480 4.613 4.120 0.021 0.000 0.262 212 V C 1.232 176.929 176.094 -0.661 0.000 1.011 212 V CA -0.728 61.155 62.300 -0.695 0.000 0.858 212 V CB 0.223 31.412 31.823 -1.057 0.000 1.104 212 V HN 0.412 nan 8.190 nan 0.000 0.456 213 K N 0.685 120.864 120.400 -0.368 0.000 2.362 213 K HA -0.209 4.123 4.320 0.021 0.000 0.202 213 K C 1.321 177.816 176.600 -0.175 0.000 1.045 213 K CA 2.196 58.335 56.287 -0.246 0.000 0.936 213 K CB -0.209 nan 32.500 nan 0.000 0.747 213 K HN 0.627 nan 8.250 nan 0.000 0.467 214 D N -1.294 119.014 120.400 -0.153 0.000 2.389 214 D HA 0.114 4.767 4.640 0.021 0.000 0.206 214 D C 1.023 177.329 176.300 0.010 0.000 1.055 214 D CA 0.565 54.534 54.000 -0.052 0.000 0.856 214 D CB 0.348 41.139 40.800 -0.015 0.000 0.957 214 D HN 0.491 nan 8.370 nan 0.000 0.509 215 G N 0.253 109.054 108.800 0.002 0.000 2.588 215 G HA2 0.413 4.386 3.960 0.021 0.000 0.281 215 G HA3 0.413 4.386 3.960 0.021 0.000 0.281 215 G C -0.201 174.946 174.900 0.412 0.000 1.236 215 G CA -0.320 44.951 45.100 0.285 0.000 0.969 215 G HN -0.084 nan 8.290 nan 0.000 0.504 216 K N -0.772 119.877 120.400 0.414 0.000 2.316 216 K HA 0.579 4.912 4.320 0.021 0.000 0.251 216 K C -1.252 175.426 176.600 0.130 0.000 0.934 216 K CA -0.542 55.934 56.287 0.315 0.000 0.802 216 K CB 2.750 35.423 32.500 0.289 0.000 1.171 216 K HN 0.362 nan 8.250 nan 0.000 0.426 217 I N 0.956 121.452 120.570 -0.123 0.000 2.582 217 I HA 0.589 4.772 4.170 0.021 0.000 0.292 217 I C -0.538 175.222 176.117 -0.595 0.000 1.066 217 I CA -0.157 60.868 61.300 -0.459 0.000 1.053 217 I CB 1.812 39.200 38.000 -1.019 0.000 1.241 217 I HN 0.772 nan 8.210 nan 0.000 0.421 218 G N 6.349 114.565 108.800 -0.973 0.000 3.058 218 G HA2 0.693 4.666 3.960 0.021 0.000 0.282 218 G HA3 0.693 4.666 3.960 0.021 0.000 0.282 218 G C -1.813 172.728 174.900 -0.598 0.000 1.248 218 G CA -0.611 43.754 45.100 -1.225 0.000 0.822 218 G HN 0.705 nan 8.290 nan 0.000 0.579 219 I N -0.920 119.301 120.570 -0.581 0.000 2.842 219 I HA 0.593 4.776 4.170 0.021 0.000 0.297 219 I C -1.545 174.119 176.117 -0.755 0.000 1.380 219 I CA -0.836 60.118 61.300 -0.576 0.000 1.018 219 I CB 2.227 39.794 38.000 -0.721 0.000 1.311 219 I HN 0.374 nan 8.210 nan 0.000 0.439 220 V N 6.801 126.249 119.914 -0.777 0.000 2.513 220 V HA 0.563 4.696 4.120 0.021 0.000 0.299 220 V C -0.899 174.710 176.094 -0.808 0.000 1.035 220 V CA -0.307 61.627 62.300 -0.609 0.000 0.889 220 V CB 1.709 33.373 31.823 -0.266 0.000 0.988 220 V HN 0.486 nan 8.190 nan 0.000 0.440 221 F N 2.269 122.225 119.950 0.009 0.000 2.551 221 F HA 0.470 5.009 4.527 0.020 0.000 0.316 221 F C 0.415 176.263 175.800 0.080 0.000 1.089 221 F CA -1.033 56.983 58.000 0.025 0.000 0.915 221 F CB 1.473 40.541 39.000 0.113 0.000 1.186 221 F HN 0.629 nan 8.300 nan 0.000 0.456 222 N N 1.805 120.646 118.700 0.235 0.000 2.518 222 N HA 0.332 5.085 4.740 0.021 0.000 0.266 222 N C -1.364 174.232 175.510 0.144 0.000 1.196 222 N CA -0.501 52.639 53.050 0.150 0.000 0.947 222 N CB 0.497 39.018 38.487 0.057 0.000 1.098 222 N HN 0.558 nan 8.380 nan 0.000 0.450 223 N N -0.055 118.742 118.700 0.161 0.000 2.277 223 N HA 0.428 5.181 4.740 0.021 0.000 0.286 223 N C -1.135 174.427 175.510 0.088 0.000 1.140 223 N CA -0.877 52.288 53.050 0.191 0.000 0.799 223 N CB 2.153 40.891 38.487 0.418 0.000 1.596 223 N HN 0.740 nan 8.380 nan 0.000 0.473 224 G N -0.040 108.708 108.800 -0.086 0.000 2.453 224 G HA2 0.382 4.355 3.960 0.021 0.000 0.323 224 G HA3 0.382 4.355 3.960 0.021 0.000 0.323 224 G C -1.700 172.983 174.900 -0.361 0.000 1.198 224 G CA -0.252 44.607 45.100 -0.402 0.000 0.959 224 G HN 0.438 nan 8.290 nan 0.000 0.482 225 Y N 1.886 122.020 120.300 -0.275 0.000 2.518 225 Y HA 0.556 5.118 4.550 0.020 0.000 0.344 225 Y C -0.898 174.742 175.900 -0.433 0.000 0.982 225 Y CA -2.248 55.687 58.100 -0.276 0.000 1.234 225 Y CB -0.146 38.317 38.460 0.004 0.000 1.114 225 Y HN 0.266 nan 8.280 nan 0.000 0.515 226 F N 4.697 124.522 119.950 -0.208 0.000 2.411 226 F HA 0.361 4.899 4.527 0.018 0.000 0.355 226 F C 0.360 175.857 175.800 -0.505 0.000 1.117 226 F CA -0.463 57.408 58.000 -0.215 0.000 1.139 226 F CB 0.773 39.757 39.000 -0.027 0.000 1.120 226 F HN 0.360 nan 8.300 nan 0.000 0.493 227 E N 5.006 125.036 120.200 -0.284 0.000 2.202 227 E HA 0.350 4.712 4.350 0.021 0.000 0.272 227 E C -2.526 174.036 176.600 -0.063 0.000 0.951 227 E CA -2.284 53.941 56.400 -0.292 0.000 0.813 227 E CB 1.650 31.120 29.700 -0.383 0.000 1.151 227 E HN 0.224 nan 8.360 nan 0.000 0.398 228 P HA 0.078 nan 4.420 nan 0.000 0.282 228 P C -0.272 177.040 177.300 0.021 0.000 1.249 228 P CA -0.116 62.992 63.100 0.013 0.000 0.806 228 P CB 1.371 33.080 31.700 0.014 0.000 0.984 229 A N 2.273 125.118 122.820 0.042 0.000 2.172 229 A HA 0.074 4.407 4.320 0.021 0.000 0.216 229 A C 1.092 178.697 177.584 0.035 0.000 1.154 229 A CA 1.559 53.623 52.037 0.045 0.000 0.701 229 A CB -0.666 18.367 19.000 0.056 0.000 0.789 229 A HN 0.769 nan 8.150 nan 0.000 0.465 230 S N -2.604 113.114 115.700 0.031 0.000 2.800 230 S HA 0.404 4.887 4.470 0.021 0.000 0.293 230 S C -0.057 174.556 174.600 0.022 0.000 1.209 230 S CA -0.123 58.093 58.200 0.027 0.000 0.884 230 S CB 0.312 63.530 63.200 0.030 0.000 1.244 230 S HN 0.121 nan 8.310 nan 0.000 0.540 231 E N 0.397 120.608 120.200 0.019 0.000 2.476 231 E HA 0.182 4.544 4.350 0.021 0.000 0.199 231 E C -0.325 176.282 176.600 0.011 0.000 1.021 231 E CA -0.145 56.265 56.400 0.016 0.000 0.907 231 E CB 0.219 29.928 29.700 0.015 0.000 0.974 231 E HN 0.398 nan 8.360 nan 0.000 0.489 232 K N 1.196 121.602 120.400 0.010 0.000 2.469 232 K HA -0.078 4.255 4.320 0.021 0.000 0.274 232 K C 1.389 177.984 176.600 -0.008 0.000 0.983 232 K CA 0.421 56.707 56.287 -0.002 0.000 0.974 232 K CB 0.676 33.173 32.500 -0.005 0.000 0.913 232 K HN 0.006 nan 8.250 nan 0.000 0.493 233 E N 1.729 121.915 120.200 -0.024 0.000 2.130 233 E HA -0.280 4.083 4.350 0.021 0.000 0.196 233 E C 1.481 178.055 176.600 -0.043 0.000 0.998 233 E CA 1.954 58.335 56.400 -0.031 0.000 0.806 233 E CB -0.771 28.901 29.700 -0.046 0.000 0.738 233 E HN 0.848 nan 8.360 nan 0.000 0.459 234 E N 0.574 120.729 120.200 -0.075 0.000 2.112 234 E HA -0.165 4.198 4.350 0.021 0.000 0.190 234 E C 1.749 178.356 176.600 0.013 0.000 0.979 234 E CA 1.239 57.566 56.400 -0.120 0.000 0.814 234 E CB -0.345 29.168 29.700 -0.312 0.000 0.762 234 E HN 0.351 nan 8.360 nan 0.000 0.460 235 D N 1.033 121.456 120.400 0.039 0.000 2.178 235 D HA -0.056 4.596 4.640 0.021 0.000 0.202 235 D C 1.948 178.278 176.300 0.050 0.000 0.974 235 D CA 0.658 54.697 54.000 0.064 0.000 0.841 235 D CB 0.023 40.854 40.800 0.053 0.000 0.953 235 D HN 0.219 nan 8.370 nan 0.000 0.478 236 I N 0.493 121.084 120.570 0.035 0.000 2.353 236 I HA -0.136 4.046 4.170 0.021 0.000 0.248 236 I C 2.375 178.525 176.117 0.055 0.000 1.119 236 I CA 0.637 61.961 61.300 0.040 0.000 1.417 236 I CB -0.403 37.617 38.000 0.032 0.000 1.078 236 I HN 0.027 nan 8.210 nan 0.000 0.421 237 R N 1.636 122.163 120.500 0.046 0.000 2.115 237 R HA -0.068 4.285 4.340 0.021 0.000 0.226 237 R C 2.260 178.620 176.300 0.099 0.000 1.100 237 R CA 1.390 57.526 56.100 0.060 0.000 0.980 237 R CB -0.135 30.176 30.300 0.018 0.000 0.875 237 R HN 0.222 nan 8.270 nan 0.000 0.445 238 A N 0.530 123.406 122.820 0.093 0.000 1.969 238 A HA -0.049 4.284 4.320 0.021 0.000 0.218 238 A C 2.171 179.811 177.584 0.093 0.000 1.169 238 A CA 1.369 53.468 52.037 0.104 0.000 0.635 238 A CB -0.312 18.739 19.000 0.084 0.000 0.810 238 A HN 0.226 nan 8.150 nan 0.000 0.445 239 V N -0.564 119.395 119.914 0.075 0.000 2.591 239 V HA -0.140 3.992 4.120 0.021 0.000 0.249 239 V C 2.550 178.715 176.094 0.118 0.000 1.053 239 V CA 1.936 64.277 62.300 0.068 0.000 1.068 239 V CB -0.661 31.203 31.823 0.069 0.000 0.689 239 V HN 0.599 nan 8.190 nan 0.000 0.462 240 R N -0.715 119.870 120.500 0.142 0.000 2.075 240 R HA -0.155 4.198 4.340 0.021 0.000 0.232 240 R C 2.232 178.646 176.300 0.190 0.000 1.126 240 R CA 1.800 58.007 56.100 0.178 0.000 0.963 240 R CB -0.339 30.049 30.300 0.148 0.000 0.858 240 R HN 0.492 nan 8.270 nan 0.000 0.435 241 F N 0.785 120.752 119.950 0.030 0.000 2.075 241 F HA -0.250 4.289 4.527 0.020 0.000 0.297 241 F C 2.015 177.807 175.800 -0.013 0.000 1.113 241 F CA 1.524 59.523 58.000 -0.002 0.000 1.218 241 F CB -0.157 38.800 39.000 -0.072 0.000 0.984 241 F HN -0.037 nan 8.300 nan 0.000 0.472 242 M N -0.123 119.320 119.600 -0.263 0.000 2.080 242 M HA -0.244 4.249 4.480 0.021 0.000 0.260 242 M C 2.338 178.395 176.300 -0.406 0.000 1.068 242 M CA 2.099 57.035 55.300 -0.608 0.000 1.109 242 M CB -1.952 30.012 32.600 -1.060 0.000 1.342 242 M HN 0.387 nan 8.290 nan 0.000 0.405 243 H N 0.477 119.475 119.070 -0.120 0.000 2.319 243 H HA -0.143 4.426 4.556 0.021 0.000 0.299 243 H C 1.957 177.238 175.328 -0.079 0.000 1.092 243 H CA 2.222 58.330 56.048 0.101 0.000 1.302 243 H CB -0.046 29.860 29.762 0.241 0.000 1.373 243 H HN 0.477 nan 8.280 nan 0.000 0.497 244 Q N -1.721 117.980 119.800 -0.165 0.000 2.297 244 Q HA -0.062 4.291 4.340 0.021 0.000 0.204 244 Q C 1.436 177.320 176.000 -0.192 0.000 0.962 244 Q CA 0.963 56.646 55.803 -0.200 0.000 0.879 244 Q CB 0.106 28.834 28.738 -0.017 0.000 0.947 244 Q HN 0.465 nan 8.270 nan 0.000 0.462 245 F N 0.575 120.235 119.950 -0.482 0.000 2.343 245 F HA 0.147 4.687 4.527 0.022 0.000 0.286 245 F C 1.599 177.163 175.800 -0.394 0.000 1.057 245 F CA 0.724 58.465 58.000 -0.431 0.000 1.365 245 F CB -0.026 38.485 39.000 -0.815 0.000 1.114 245 F HN -0.078 nan 8.300 nan 0.000 0.545 246 N N 0.273 118.524 118.700 -0.749 0.000 2.395 246 N HA -0.034 4.718 4.740 0.021 0.000 0.175 246 N C -0.060 175.052 175.510 -0.663 0.000 1.029 246 N CA 0.279 52.658 53.050 -1.118 0.000 0.897 246 N CB 0.015 38.091 38.487 -0.685 0.000 0.991 246 N HN 0.237 nan 8.380 nan 0.000 0.441 247 N N 0.516 118.990 118.700 -0.376 0.000 2.604 247 N HA 0.047 4.800 4.740 0.021 0.000 0.297 247 N C 1.027 176.316 175.510 -0.368 0.000 1.266 247 N CA -0.462 52.424 53.050 -0.273 0.000 0.961 247 N CB -0.074 38.287 38.487 -0.210 0.000 1.166 247 N HN 0.077 nan 8.380 nan 0.000 0.601 248 Y N -0.910 119.288 120.300 -0.170 0.000 2.283 248 Y HA 0.006 4.569 4.550 0.020 0.000 0.285 248 Y C -1.253 174.374 175.900 -0.454 0.000 1.176 248 Y CA 0.823 58.654 58.100 -0.449 0.000 1.229 248 Y CB -2.153 36.148 38.460 -0.266 0.000 0.975 248 Y HN 0.440 nan 8.280 nan 0.000 0.537 249 P HA -0.192 nan 4.420 nan 0.000 0.218 249 P C 1.847 179.023 177.300 -0.207 0.000 1.148 249 P CA 1.344 64.309 63.100 -0.225 0.000 0.822 249 P CB -0.089 31.467 31.700 -0.240 0.000 0.784 250 L N -1.761 119.293 121.223 -0.282 0.000 2.079 250 L HA -0.148 4.205 4.340 0.021 0.000 0.210 250 L C 1.731 178.264 176.870 -0.561 0.000 1.081 250 L CA 2.049 56.685 54.840 -0.340 0.000 0.752 250 L CB -1.045 40.737 42.059 -0.461 0.000 0.896 250 L HN -0.111 nan 8.230 nan 0.000 0.433 251 F N -2.095 117.737 119.950 -0.197 0.000 2.559 251 F HA 0.138 4.677 4.527 0.020 0.000 0.286 251 F C 2.057 177.689 175.800 -0.281 0.000 1.108 251 F CA 0.261 58.135 58.000 -0.210 0.000 1.436 251 F CB -0.356 38.522 39.000 -0.204 0.000 1.130 251 F HN -0.145 nan 8.300 nan 0.000 0.584 252 L N -0.168 120.878 121.223 -0.295 0.000 2.240 252 L HA -0.105 4.248 4.340 0.021 0.000 0.211 252 L C 1.865 178.456 176.870 -0.466 0.000 1.106 252 L CA 0.909 55.511 54.840 -0.398 0.000 0.793 252 L CB -0.534 41.149 42.059 -0.627 0.000 0.927 252 L HN 0.192 nan 8.230 nan 0.000 0.446 253 N N 0.016 118.537 118.700 -0.299 0.000 2.106 253 N HA -0.115 4.638 4.740 0.021 0.000 0.188 253 N C -0.942 174.552 175.510 -0.026 0.000 1.029 253 N CA 1.258 54.315 53.050 0.012 0.000 0.848 253 N CB -0.428 38.149 38.487 0.150 0.000 1.007 253 N HN 0.051 nan 8.380 nan 0.000 0.423 254 P HA -0.103 nan 4.420 nan 0.000 0.215 254 P C 1.063 178.302 177.300 -0.102 0.000 1.153 254 P CA 1.117 64.102 63.100 -0.190 0.000 0.853 254 P CB 0.093 31.584 31.700 -0.350 0.000 0.788 255 I N -2.878 117.624 120.570 -0.113 0.000 2.202 255 I HA -0.250 3.932 4.170 0.021 0.000 0.242 255 I C 2.086 178.064 176.117 -0.233 0.000 1.091 255 I CA 1.668 62.864 61.300 -0.173 0.000 1.368 255 I CB -0.427 37.440 38.000 -0.223 0.000 1.058 255 I HN -0.043 nan 8.210 nan 0.000 0.410 256 Y N -0.177 120.112 120.300 -0.018 0.000 2.389 256 Y HA 0.095 4.657 4.550 0.020 0.000 0.292 256 Y C 2.319 178.275 175.900 0.093 0.000 1.117 256 Y CA 0.569 58.707 58.100 0.062 0.000 1.195 256 Y CB 0.232 38.778 38.460 0.143 0.000 1.076 256 Y HN -0.088 nan 8.280 nan 0.000 0.548 257 R N -1.146 119.491 120.500 0.228 0.000 2.373 257 R HA 0.253 4.606 4.340 0.021 0.000 0.221 257 R C 1.045 177.399 176.300 0.091 0.000 0.893 257 R CA 0.631 56.835 56.100 0.173 0.000 1.049 257 R CB 0.929 31.361 30.300 0.219 0.000 1.119 257 R HN 0.319 nan 8.270 nan 0.000 0.535 258 G N 2.016 110.842 108.800 0.044 0.000 2.143 258 G HA2 -0.254 3.718 3.960 0.021 0.000 0.248 258 G HA3 -0.254 3.718 3.960 0.021 0.000 0.248 258 G C -0.442 174.465 174.900 0.012 0.000 0.991 258 G CA 0.613 45.721 45.100 0.013 0.000 0.689 258 G HN 0.393 nan 8.290 nan 0.000 0.522 259 D N -2.027 118.373 120.400 -0.001 0.000 2.639 259 D HA 0.516 5.168 4.640 0.021 0.000 0.271 259 D C -0.231 176.029 176.300 -0.067 0.000 1.254 259 D CA -0.706 53.309 54.000 0.024 0.000 0.810 259 D CB 0.525 41.402 40.800 0.129 0.000 1.351 259 D HN -0.038 nan 8.370 nan 0.000 0.427 260 Y N 0.503 120.867 120.300 0.107 0.000 2.426 260 Y HA 0.285 4.848 4.550 0.021 0.000 0.344 260 Y C -1.355 174.573 175.900 0.047 0.000 1.256 260 Y CA -0.973 57.138 58.100 0.019 0.000 1.451 260 Y CB -0.075 38.343 38.460 -0.070 0.000 1.342 260 Y HN 0.120 nan 8.280 nan 0.000 0.600 261 P HA -0.013 nan 4.420 nan 0.000 0.269 261 P C 0.294 177.683 177.300 0.148 0.000 1.215 261 P CA -0.051 63.144 63.100 0.159 0.000 0.780 261 P CB 0.617 32.393 31.700 0.126 0.000 0.898 262 E N 2.427 122.703 120.200 0.127 0.000 2.077 262 E HA -0.146 4.217 4.350 0.021 0.000 0.193 262 E C 1.275 177.941 176.600 0.109 0.000 0.989 262 E CA 1.137 57.600 56.400 0.105 0.000 0.800 262 E CB -0.694 29.058 29.700 0.087 0.000 0.746 262 E HN 0.321 nan 8.360 nan 0.000 0.452 263 L N 1.028 122.339 121.223 0.146 0.000 2.275 263 L HA -0.075 4.277 4.340 0.021 0.000 0.215 263 L C 2.454 179.499 176.870 0.291 0.000 1.119 263 L CA 0.320 55.289 54.840 0.214 0.000 0.790 263 L CB -0.210 42.023 42.059 0.290 0.000 0.919 263 L HN 0.122 nan 8.230 nan 0.000 0.443 264 V N 0.235 120.274 119.914 0.208 0.000 2.323 264 V HA -0.242 3.891 4.120 0.021 0.000 0.244 264 V C 2.401 178.502 176.094 0.011 0.000 1.041 264 V CA 1.407 63.810 62.300 0.172 0.000 1.025 264 V CB -0.268 31.642 31.823 0.145 0.000 0.656 264 V HN 0.334 nan 8.190 nan 0.000 0.451 265 L N 0.096 121.313 121.223 -0.010 0.000 2.083 265 L HA -0.217 4.135 4.340 0.021 0.000 0.209 265 L C 2.584 179.381 176.870 -0.122 0.000 1.083 265 L CA 2.029 56.806 54.840 -0.104 0.000 0.752 265 L CB -0.614 41.438 42.059 -0.012 0.000 0.899 265 L HN 0.473 nan 8.230 nan 0.000 0.433 266 E N 0.492 120.672 120.200 -0.032 0.000 2.058 266 E HA -0.303 4.060 4.350 0.021 0.000 0.194 266 E C 2.172 178.725 176.600 -0.078 0.000 0.997 266 E CA 1.692 58.065 56.400 -0.044 0.000 0.801 266 E CB -0.217 29.488 29.700 0.007 0.000 0.746 266 E HN 0.468 nan 8.360 nan 0.000 0.450 267 F N -0.190 119.640 119.950 -0.200 0.000 2.234 267 F HA 0.108 4.647 4.527 0.020 0.000 0.296 267 F C 1.682 177.231 175.800 -0.419 0.000 1.089 267 F CA 1.237 59.075 58.000 -0.269 0.000 1.343 267 F CB 0.221 39.100 39.000 -0.202 0.000 1.040 267 F HN 0.113 nan 8.300 nan 0.000 0.498 268 A N -0.515 121.850 122.820 -0.758 0.000 2.551 268 A HA 0.238 4.570 4.320 0.021 0.000 0.252 268 A C 1.601 178.520 177.584 -1.109 0.000 1.199 268 A CA -0.022 51.254 52.037 -1.268 0.000 0.972 268 A CB -0.334 17.711 19.000 -1.593 0.000 1.153 268 A HN 0.312 nan 8.150 nan 0.000 0.559 269 R N 0.948 121.003 120.500 -0.741 0.000 2.091 269 R HA -0.147 4.205 4.340 0.021 0.000 0.238 269 R C 1.779 177.759 176.300 -0.533 0.000 1.136 269 R CA 2.636 58.419 56.100 -0.529 0.000 0.959 269 R CB -0.778 29.342 30.300 -0.299 0.000 0.856 269 R HN 0.439 nan 8.270 nan 0.000 0.437 270 E N -0.454 119.330 120.200 -0.693 0.000 2.265 270 E HA -0.176 4.187 4.350 0.021 0.000 0.196 270 E C 1.585 177.856 176.600 -0.548 0.000 0.996 270 E CA 1.581 57.635 56.400 -0.577 0.000 0.832 270 E CB -0.754 28.558 29.700 -0.647 0.000 0.756 270 E HN 0.670 nan 8.360 nan 0.000 0.491 271 Y N -0.681 119.232 120.300 -0.644 0.000 2.510 271 Y HA 0.373 4.937 4.550 0.023 0.000 0.273 271 Y C 1.171 176.849 175.900 -0.369 0.000 1.119 271 Y CA -0.735 56.935 58.100 -0.715 0.000 1.286 271 Y CB -0.239 37.677 38.460 -0.905 0.000 1.061 271 Y HN 0.109 nan 8.280 nan 0.000 0.542 272 L N 1.760 122.805 121.223 -0.297 0.000 2.453 272 L HA 0.256 4.609 4.340 0.021 0.000 0.261 272 L C -1.951 174.867 176.870 -0.087 0.000 1.179 272 L CA -2.051 52.647 54.840 -0.238 0.000 0.813 272 L CB 0.171 41.922 42.059 -0.514 0.000 1.110 272 L HN -0.124 nan 8.230 nan 0.000 0.466 273 P HA -0.059 nan 4.420 nan 0.000 0.268 273 P C 0.270 177.611 177.300 0.069 0.000 1.208 273 P CA 0.001 63.109 63.100 0.012 0.000 0.777 273 P CB 0.507 32.198 31.700 -0.014 0.000 0.875 274 E N 1.868 122.099 120.200 0.051 0.000 2.077 274 E HA -0.214 4.149 4.350 0.021 0.000 0.193 274 E C 0.145 176.760 176.600 0.024 0.000 0.989 274 E CA 1.270 57.697 56.400 0.045 0.000 0.800 274 E CB -0.190 29.520 29.700 0.016 0.000 0.746 274 E HN 0.462 nan 8.360 nan 0.000 0.452 275 N N 0.007 118.707 118.700 -0.001 0.000 2.451 275 N HA 0.058 4.811 4.740 0.021 0.000 0.264 275 N C 0.279 175.739 175.510 -0.082 0.000 1.167 275 N CA -0.180 52.830 53.050 -0.067 0.000 0.898 275 N CB 0.272 38.738 38.487 -0.035 0.000 1.176 275 N HN 0.324 nan 8.380 nan 0.000 0.507 276 Y N 0.065 120.320 120.300 -0.075 0.000 2.315 276 Y HA -0.084 4.479 4.550 0.022 0.000 0.288 276 Y C 1.977 177.923 175.900 0.076 0.000 1.154 276 Y CA 0.965 58.976 58.100 -0.148 0.000 1.229 276 Y CB -0.064 38.192 38.460 -0.340 0.000 0.980 276 Y HN -0.122 nan 8.280 nan 0.000 0.540 277 K N 0.707 120.640 120.400 -0.777 0.000 2.209 277 K HA -0.141 4.192 4.320 0.021 0.000 0.204 277 K C 1.260 177.779 176.600 -0.135 0.000 1.048 277 K CA 1.515 57.511 56.287 -0.485 0.000 0.940 277 K CB -0.210 31.957 32.500 -0.554 0.000 0.729 277 K HN 0.365 nan 8.250 nan 0.000 0.451 278 D N 0.839 121.188 120.400 -0.086 0.000 2.263 278 D HA -0.144 4.509 4.640 0.021 0.000 0.208 278 D C 0.701 177.024 176.300 0.039 0.000 0.971 278 D CA 1.033 55.024 54.000 -0.016 0.000 0.867 278 D CB -0.016 40.782 40.800 -0.004 0.000 0.929 278 D HN 0.291 nan 8.370 nan 0.000 0.492 279 D N -0.637 119.832 120.400 0.114 0.000 2.350 279 D HA 0.023 4.676 4.640 0.021 0.000 0.213 279 D C 1.909 178.253 176.300 0.074 0.000 1.031 279 D CA -0.028 54.042 54.000 0.117 0.000 0.861 279 D CB 0.251 41.171 40.800 0.200 0.000 0.926 279 D HN 0.143 nan 8.370 nan 0.000 0.520 280 M N 0.834 120.479 119.600 0.075 0.000 2.229 280 M HA -0.105 4.388 4.480 0.021 0.000 0.264 280 M C 2.365 178.669 176.300 0.007 0.000 1.063 280 M CA 0.895 56.219 55.300 0.039 0.000 1.114 280 M CB -0.786 31.835 32.600 0.035 0.000 1.387 280 M HN -0.003 nan 8.290 nan 0.000 0.420 281 S N 0.303 116.006 115.700 0.005 0.000 2.402 281 S HA -0.147 4.336 4.470 0.021 0.000 0.229 281 S C 1.582 176.178 174.600 -0.007 0.000 1.021 281 S CA 1.367 59.566 58.200 -0.002 0.000 0.974 281 S CB -0.125 63.074 63.200 -0.002 0.000 0.800 281 S HN 0.464 nan 8.310 nan 0.000 0.484 282 E N 1.266 121.463 120.200 -0.005 0.000 2.150 282 E HA 0.119 4.481 4.350 0.021 0.000 0.193 282 E C 1.878 178.466 176.600 -0.019 0.000 0.985 282 E CA 1.094 57.486 56.400 -0.012 0.000 0.814 282 E CB -0.387 29.308 29.700 -0.007 0.000 0.752 282 E HN 0.594 nan 8.360 nan 0.000 0.466 283 I N 1.125 121.685 120.570 -0.016 0.000 2.454 283 I HA -0.259 3.924 4.170 0.021 0.000 0.254 283 I C 1.728 177.833 176.117 -0.019 0.000 1.156 283 I CA 1.059 62.352 61.300 -0.012 0.000 1.433 283 I CB -0.160 37.823 38.000 -0.028 0.000 1.082 283 I HN 0.137 nan 8.210 nan 0.000 0.432 284 Q N 0.680 120.459 119.800 -0.035 0.000 2.515 284 Q HA -0.089 4.264 4.340 0.021 0.000 0.214 284 Q C 0.370 176.327 176.000 -0.073 0.000 0.971 284 Q CA -0.012 55.755 55.803 -0.060 0.000 0.952 284 Q CB -0.190 28.526 28.738 -0.036 0.000 0.999 284 Q HN 0.298 nan 8.270 nan 0.000 0.524 285 E N 2.592 122.755 120.200 -0.061 0.000 2.708 285 E HA -0.132 4.230 4.350 0.021 0.000 0.260 285 E C -0.353 176.194 176.600 -0.089 0.000 0.937 285 E CA 0.487 56.844 56.400 -0.071 0.000 0.953 285 E CB 0.375 30.019 29.700 -0.094 0.000 0.915 285 E HN -0.061 nan 8.360 nan 0.000 0.487 286 K N 5.365 125.725 120.400 -0.067 0.000 2.412 286 K HA 0.120 4.453 4.320 0.021 0.000 0.281 286 K C 0.044 176.611 176.600 -0.055 0.000 1.027 286 K CA -0.241 56.010 56.287 -0.060 0.000 0.989 286 K CB 0.071 32.566 32.500 -0.009 0.000 0.935 286 K HN 0.620 nan 8.250 nan 0.000 0.475 287 I N 0.650 121.183 120.570 -0.062 0.000 2.707 287 I HA 0.290 4.472 4.170 0.021 0.000 0.309 287 I C 0.034 176.170 176.117 0.031 0.000 1.001 287 I CA -0.791 60.483 61.300 -0.044 0.000 1.129 287 I CB 1.718 39.687 38.000 -0.051 0.000 1.308 287 I HN 0.497 nan 8.210 nan 0.000 0.466 288 D N 2.858 123.277 120.400 0.031 0.000 2.301 288 D HA 0.151 4.804 4.640 0.021 0.000 0.206 288 D C -0.094 176.402 176.300 0.325 0.000 0.979 288 D CA 1.323 55.430 54.000 0.177 0.000 0.874 288 D CB 0.374 41.316 40.800 0.237 0.000 0.968 288 D HN 0.562 nan 8.370 nan 0.000 0.510 289 F N -1.330 118.717 119.950 0.160 0.000 2.668 289 F HA 0.572 5.110 4.527 0.020 0.000 0.309 289 F C -1.513 174.403 175.800 0.194 0.000 1.117 289 F CA -1.406 56.724 58.000 0.217 0.000 0.951 289 F CB 1.163 40.371 39.000 0.346 0.000 1.323 289 F HN -0.401 nan 8.300 nan 0.000 0.451 290 V N 1.830 121.992 119.914 0.413 0.000 2.417 290 V HA 0.757 4.890 4.120 0.021 0.000 0.291 290 V C 0.267 176.619 176.094 0.431 0.000 1.024 290 V CA -0.422 62.052 62.300 0.291 0.000 0.861 290 V CB 1.324 33.304 31.823 0.262 0.000 0.985 290 V HN 1.149 nan 8.190 nan 0.000 0.436 291 G N 5.022 113.998 108.800 0.293 0.000 2.332 291 G HA2 0.678 4.651 3.960 0.021 0.000 0.310 291 G HA3 0.678 4.651 3.960 0.021 0.000 0.310 291 G C -0.967 174.045 174.900 0.188 0.000 1.123 291 G CA -0.481 44.791 45.100 0.287 0.000 0.873 291 G HN 0.587 nan 8.290 nan 0.000 0.460 292 L N 2.531 123.894 121.223 0.234 0.000 2.333 292 L HA 0.385 4.738 4.340 0.021 0.000 0.280 292 L C -0.707 176.307 176.870 0.240 0.000 1.004 292 L CA -1.216 53.783 54.840 0.265 0.000 0.820 292 L CB 1.933 44.160 42.059 0.279 0.000 1.247 292 L HN 0.369 nan 8.230 nan 0.000 0.416 293 N N 2.305 121.147 118.700 0.237 0.000 2.498 293 N HA 0.446 5.199 4.740 0.021 0.000 0.287 293 N C -1.294 174.411 175.510 0.325 0.000 1.097 293 N CA -0.231 52.961 53.050 0.237 0.000 0.973 293 N CB 1.742 40.362 38.487 0.222 0.000 1.153 293 N HN 0.452 nan 8.380 nan 0.000 0.472 294 Y N 1.145 121.518 120.300 0.122 0.000 2.479 294 Y HA 0.342 4.908 4.550 0.026 0.000 0.338 294 Y C -1.078 174.816 175.900 -0.010 0.000 1.055 294 Y CA -0.535 57.654 58.100 0.149 0.000 1.023 294 Y CB 0.874 39.443 38.460 0.181 0.000 1.287 294 Y HN 0.559 nan 8.280 nan 0.000 0.447 295 Y N 1.755 121.539 120.300 -0.859 0.000 2.619 295 Y HA 0.392 4.960 4.550 0.030 0.000 0.273 295 Y C 0.592 176.272 175.900 -0.368 0.000 1.175 295 Y CA 0.495 58.389 58.100 -0.344 0.000 1.157 295 Y CB 1.073 39.436 38.460 -0.161 0.000 1.329 295 Y HN 0.498 nan 8.280 nan 0.000 0.503 296 S N -0.820 114.521 115.700 -0.600 0.000 2.596 296 S HA 0.742 5.225 4.470 0.021 0.000 0.270 296 S C -0.655 173.800 174.600 -0.242 0.000 1.155 296 S CA -0.157 57.887 58.200 -0.259 0.000 0.827 296 S CB 1.302 64.338 63.200 -0.273 0.000 1.130 296 S HN 0.358 nan 8.310 nan 0.000 0.467 297 G N 0.817 109.531 108.800 -0.143 0.000 2.568 297 G HA2 0.728 4.701 3.960 0.021 0.000 0.313 297 G HA3 0.728 4.701 3.960 0.021 0.000 0.313 297 G C -1.646 172.949 174.900 -0.508 0.000 1.227 297 G CA -0.448 44.567 45.100 -0.142 0.000 0.979 297 G HN 0.725 nan 8.290 nan 0.000 0.486 298 H N -0.460 118.546 119.070 -0.106 0.000 2.865 298 H HA 0.288 4.855 4.556 0.018 0.000 0.362 298 H C -1.218 174.189 175.328 0.131 0.000 1.114 298 H CA -0.580 55.487 56.048 0.031 0.000 1.208 298 H CB 2.600 32.422 29.762 0.100 0.000 1.727 298 H HN 0.338 nan 8.280 nan 0.000 0.534 299 L N 2.922 124.284 121.223 0.231 0.000 2.349 299 L HA 0.333 4.685 4.340 0.021 0.000 0.275 299 L C -0.673 176.381 176.870 0.306 0.000 1.115 299 L CA -0.156 54.800 54.840 0.193 0.000 0.820 299 L CB 0.861 42.991 42.059 0.119 0.000 1.135 299 L HN 0.364 nan 8.230 nan 0.000 0.445 300 V N 5.010 125.051 119.914 0.210 0.000 2.760 300 V HA 0.588 4.721 4.120 0.021 0.000 0.309 300 V C -0.751 175.383 176.094 0.068 0.000 1.077 300 V CA -0.835 61.558 62.300 0.156 0.000 0.910 300 V CB 2.164 34.071 31.823 0.140 0.000 1.008 300 V HN 0.848 nan 8.190 nan 0.000 0.424 301 K N 3.555 123.965 120.400 0.016 0.000 2.469 301 K HA 0.631 4.963 4.320 0.021 0.000 0.254 301 K C -0.763 175.841 176.600 0.006 0.000 0.939 301 K CA -0.733 55.574 56.287 0.033 0.000 0.812 301 K CB 2.376 34.899 32.500 0.038 0.000 1.301 301 K HN 0.410 nan 8.250 nan 0.000 0.433 302 F N 2.403 122.313 119.950 -0.066 0.000 2.595 302 F HA 0.087 4.628 4.527 0.023 0.000 0.359 302 F C -0.225 175.526 175.800 -0.082 0.000 1.147 302 F CA 1.057 59.005 58.000 -0.088 0.000 1.341 302 F CB 0.655 39.611 39.000 -0.073 0.000 1.104 302 F HN 0.741 nan 8.300 nan 0.000 0.603 303 D N 7.776 127.483 120.400 -1.154 0.000 2.591 303 D HA 0.261 4.914 4.640 0.021 0.000 0.222 303 D C -2.959 172.738 176.300 -1.005 0.000 1.360 303 D CA -1.522 52.006 54.000 -0.787 0.000 0.967 303 D CB 2.049 42.607 40.800 -0.404 0.000 1.456 303 D HN 0.174 nan 8.370 nan 0.000 0.588 309 K N -1.338 118.835 120.400 -0.377 0.000 3.423 309 K HA -0.110 4.223 4.320 0.021 0.000 0.306 309 K C -0.674 175.621 176.600 -0.507 0.000 1.331 309 K CA 1.033 57.031 56.287 -0.482 0.000 0.905 309 K CB -2.016 30.278 32.500 -0.342 0.000 1.332 309 K HN 0.898 nan 8.250 nan 0.000 0.473 310 V N 0.324 119.996 119.914 -0.405 0.000 2.841 310 V HA 0.740 4.873 4.120 0.021 0.000 0.310 310 V C -0.202 175.652 176.094 -0.400 0.000 1.090 310 V CA -0.217 61.867 62.300 -0.359 0.000 0.930 310 V CB 2.238 33.884 31.823 -0.294 0.000 1.014 310 V HN 0.284 nan 8.190 nan 0.000 0.425 311 S N 3.068 118.539 115.700 -0.382 0.000 2.632 311 S HA 0.837 5.320 4.470 0.021 0.000 0.289 311 S C -1.068 173.305 174.600 -0.378 0.000 1.115 311 S CA -0.699 57.274 58.200 -0.378 0.000 0.889 311 S CB 1.808 64.894 63.200 -0.190 0.000 1.116 311 S HN 0.315 nan 8.310 nan 0.000 0.486 312 F N 0.394 120.362 119.950 0.030 0.000 2.399 312 F HA 0.645 5.185 4.527 0.022 0.000 0.328 312 F C -0.069 175.776 175.800 0.075 0.000 1.084 312 F CA -0.944 57.106 58.000 0.083 0.000 1.053 312 F CB 1.641 40.729 39.000 0.147 0.000 1.209 312 F HN 0.331 nan 8.300 nan 0.000 0.502 313 V N 1.538 121.632 119.914 0.299 0.000 2.409 313 V HA 0.208 4.340 4.120 0.021 0.000 0.291 313 V C -0.255 175.939 176.094 0.167 0.000 1.020 313 V CA -0.990 61.416 62.300 0.178 0.000 0.848 313 V CB 1.370 33.266 31.823 0.123 0.000 0.990 313 V HN 0.649 nan 8.190 nan 0.000 0.430 314 E N 4.096 124.376 120.200 0.134 0.000 2.452 314 E HA 0.147 4.510 4.350 0.021 0.000 0.261 314 E C -0.042 176.609 176.600 0.084 0.000 0.987 314 E CA 0.540 57.003 56.400 0.105 0.000 0.926 314 E CB 0.469 30.222 29.700 0.088 0.000 0.934 314 E HN 0.510 nan 8.360 nan 0.000 0.452 315 R N 3.080 123.623 120.500 0.073 0.000 2.854 315 R HA 0.184 4.537 4.340 0.021 0.000 0.271 315 R C 0.119 176.454 176.300 0.058 0.000 0.996 315 R CA -0.907 55.229 56.100 0.061 0.000 0.961 315 R CB 1.111 31.443 30.300 0.054 0.000 1.182 315 R HN 0.583 nan 8.270 nan 0.000 0.479 316 D N 0.792 121.224 120.400 0.054 0.000 2.120 316 D HA -0.042 4.611 4.640 0.021 0.000 0.216 316 D C 0.090 176.427 176.300 0.062 0.000 0.999 316 D CA 1.128 55.160 54.000 0.054 0.000 0.903 316 D CB 0.068 40.897 40.800 0.048 0.000 1.104 316 D HN 0.117 nan 8.370 nan 0.000 0.466 317 L N -0.092 121.169 121.223 0.064 0.000 2.706 317 L HA -0.174 4.178 4.340 0.021 0.000 0.444 317 L C -2.159 174.768 176.870 0.095 0.000 1.004 317 L CA 0.025 54.911 54.840 0.077 0.000 1.051 317 L CB -1.580 40.526 42.059 0.078 0.000 0.247 317 L HN 0.294 nan 8.230 nan 0.000 0.662 318 P HA 0.151 nan 4.420 nan 0.000 0.264 318 P C -0.305 177.100 177.300 0.174 0.000 1.183 318 P CA 0.272 63.458 63.100 0.144 0.000 0.763 318 P CB 0.698 32.496 31.700 0.163 0.000 0.807 319 K N 0.724 121.225 120.400 0.168 0.000 2.281 319 K HA 0.492 4.824 4.320 0.021 0.000 0.242 319 K C 0.716 177.396 176.600 0.133 0.000 0.971 319 K CA -0.707 55.670 56.287 0.149 0.000 0.834 319 K CB 1.447 34.007 32.500 0.099 0.000 1.181 319 K HN 0.450 nan 8.250 nan 0.000 0.435 320 T N -2.109 112.438 114.554 -0.012 0.000 2.810 320 T HA 0.298 4.661 4.350 0.021 0.000 0.277 320 T C 1.264 175.775 174.700 -0.315 0.000 0.973 320 T CA -0.237 61.640 62.100 -0.372 0.000 0.949 320 T CB 1.116 69.585 68.868 -0.666 0.000 1.075 320 T HN 0.531 nan 8.240 nan 0.000 0.537 321 A N 0.268 122.815 122.820 -0.455 0.000 2.125 321 A HA 0.015 4.348 4.320 0.021 0.000 0.219 321 A C 2.222 179.595 177.584 -0.352 0.000 1.156 321 A CA 1.037 52.894 52.037 -0.300 0.000 0.671 321 A CB -0.922 17.916 19.000 -0.271 0.000 0.794 321 A HN 0.769 nan 8.150 nan 0.000 0.459 322 M N -1.552 117.705 119.600 -0.571 0.000 2.562 322 M HA 0.095 4.588 4.480 0.021 0.000 0.257 322 M C 1.526 177.578 176.300 -0.414 0.000 1.099 322 M CA 1.016 55.891 55.300 -0.708 0.000 1.099 322 M CB -1.139 30.441 32.600 -1.700 0.000 1.427 322 M HN 0.791 nan 8.290 nan 0.000 0.489 323 G N -0.028 108.644 108.800 -0.214 0.000 2.137 323 G HA2 -0.193 3.779 3.960 0.021 0.000 0.237 323 G HA3 -0.193 3.779 3.960 0.021 0.000 0.237 323 G C -0.673 174.330 174.900 0.172 0.000 1.002 323 G CA -0.302 44.797 45.100 -0.001 0.000 0.702 323 G HN 0.412 nan 8.290 nan 0.000 0.515 324 W N 1.435 122.713 121.300 -0.036 0.000 2.338 324 W HA 0.597 5.275 4.660 0.031 0.000 0.307 324 W C 0.592 177.096 176.519 -0.026 0.000 1.167 324 W CA -1.751 55.564 57.345 -0.050 0.000 1.208 324 W CB 0.318 29.767 29.460 -0.019 0.000 1.228 324 W HN 0.231 nan 8.180 nan 0.000 0.499 325 E N 2.593 122.866 120.200 0.122 0.000 2.376 325 E HA 0.096 4.459 4.350 0.021 0.000 0.266 325 E C -0.038 176.677 176.600 0.191 0.000 1.009 325 E CA 0.008 56.471 56.400 0.105 0.000 0.902 325 E CB 0.798 30.501 29.700 0.005 0.000 0.972 325 E HN 0.232 nan 8.360 nan 0.000 0.439 326 I N 3.862 124.589 120.570 0.262 0.000 2.347 326 I HA 0.042 4.225 4.170 0.021 0.000 0.294 326 I C -0.470 175.798 176.117 0.252 0.000 1.090 326 I CA -0.235 61.281 61.300 0.361 0.000 1.314 326 I CB 0.406 38.656 38.000 0.417 0.000 1.423 326 I HN 0.217 nan 8.210 nan 0.000 0.503 327 V N 8.868 128.960 119.914 0.296 0.000 2.383 327 V HA 0.179 4.311 4.120 0.021 0.000 0.261 327 V C -1.753 174.458 176.094 0.194 0.000 0.987 327 V CA -0.930 61.519 62.300 0.248 0.000 0.853 327 V CB 1.011 33.029 31.823 0.326 0.000 1.095 327 V HN 0.566 nan 8.190 nan 0.000 0.461 328 P HA -0.151 nan 4.420 nan 0.000 0.220 328 P C 1.595 178.763 177.300 -0.220 0.000 1.148 328 P CA 0.948 63.755 63.100 -0.488 0.000 0.803 328 P CB 0.291 31.618 31.700 -0.621 0.000 0.782 329 E N -0.105 120.030 120.200 -0.108 0.000 2.401 329 E HA -0.100 4.263 4.350 0.021 0.000 0.199 329 E C 2.004 178.427 176.600 -0.295 0.000 1.023 329 E CA 1.421 57.758 56.400 -0.106 0.000 0.859 329 E CB -1.428 28.253 29.700 -0.032 0.000 0.780 329 E HN 0.206 nan 8.360 nan 0.000 0.523 330 G N 2.093 110.643 108.800 -0.417 0.000 2.418 330 G HA2 -0.239 3.734 3.960 0.021 0.000 0.217 330 G HA3 -0.239 3.734 3.960 0.021 0.000 0.217 330 G C 1.605 176.027 174.900 -0.798 0.000 1.158 330 G CA 0.768 45.415 45.100 -0.755 0.000 0.771 330 G HN 0.340 nan 8.290 nan 0.000 0.545 331 I N -0.808 119.276 120.570 -0.810 0.000 2.315 331 I HA -0.114 4.069 4.170 0.021 0.000 0.248 331 I C 2.432 178.475 176.117 -0.123 0.000 1.117 331 I CA 1.183 62.173 61.300 -0.517 0.000 1.404 331 I CB -0.052 37.916 38.000 -0.052 0.000 1.071 331 I HN 0.341 nan 8.210 nan 0.000 0.419 332 Y N 0.214 120.425 120.300 -0.148 0.000 2.145 332 Y HA -0.338 4.224 4.550 0.020 0.000 0.286 332 Y C 2.219 178.080 175.900 -0.065 0.000 1.145 332 Y CA 2.040 60.096 58.100 -0.073 0.000 1.148 332 Y CB -0.849 37.579 38.460 -0.053 0.000 0.981 332 Y HN 0.369 nan 8.280 nan 0.000 0.507 333 W N 0.656 121.750 121.300 -0.344 0.000 2.333 333 W HA -0.274 4.399 4.660 0.021 0.000 0.316 333 W C 2.204 178.580 176.519 -0.239 0.000 1.215 333 W CA 2.414 59.538 57.345 -0.369 0.000 1.278 333 W CB -0.618 28.572 29.460 -0.449 0.000 1.154 333 W HN 0.226 nan 8.180 nan 0.000 0.486 334 I N 0.361 120.963 120.570 0.052 0.000 2.394 334 I HA -0.222 3.961 4.170 0.021 0.000 0.251 334 I C 2.193 178.251 176.117 -0.098 0.000 1.136 334 I CA 1.552 62.897 61.300 0.074 0.000 1.425 334 I CB -0.536 37.684 38.000 0.367 0.000 1.079 334 I HN 0.035 nan 8.210 nan 0.000 0.425 335 L N -0.243 120.883 121.223 -0.162 0.000 2.056 335 L HA -0.159 4.194 4.340 0.021 0.000 0.207 335 L C 2.480 179.176 176.870 -0.290 0.000 1.078 335 L CA 0.923 55.660 54.840 -0.171 0.000 0.749 335 L CB -0.687 41.308 42.059 -0.107 0.000 0.901 335 L HN 0.053 nan 8.230 nan 0.000 0.433 336 K N 0.328 120.443 120.400 -0.477 0.000 2.057 336 K HA -0.197 4.135 4.320 0.021 0.000 0.207 336 K C 2.105 178.442 176.600 -0.438 0.000 1.049 336 K CA 1.329 57.312 56.287 -0.506 0.000 0.931 336 K CB -0.223 31.851 32.500 -0.710 0.000 0.714 336 K HN 0.053 nan 8.250 nan 0.000 0.440 337 K N 0.893 120.951 120.400 -0.570 0.000 2.103 337 K HA -0.036 4.297 4.320 0.021 0.000 0.204 337 K C 1.960 178.470 176.600 -0.151 0.000 1.052 337 K CA 0.582 56.572 56.287 -0.495 0.000 0.945 337 K CB -0.343 31.575 32.500 -0.970 0.000 0.722 337 K HN -0.081 nan 8.250 nan 0.000 0.443 338 V N 0.978 120.796 119.914 -0.160 0.000 2.407 338 V HA -0.245 3.888 4.120 0.021 0.000 0.248 338 V C 2.249 178.239 176.094 -0.173 0.000 1.055 338 V CA 2.108 64.246 62.300 -0.271 0.000 1.049 338 V CB -0.298 31.166 31.823 -0.598 0.000 0.662 338 V HN 0.435 nan 8.190 nan 0.000 0.455 339 K N 0.054 120.346 120.400 -0.180 0.000 2.002 339 K HA -0.268 4.064 4.320 0.021 0.000 0.209 339 K C 2.219 178.724 176.600 -0.160 0.000 1.048 339 K CA 2.194 58.389 56.287 -0.154 0.000 0.930 339 K CB -0.412 31.997 32.500 -0.151 0.000 0.714 339 K HN 0.680 nan 8.250 nan 0.000 0.438 340 E N 0.455 120.548 120.200 -0.179 0.000 2.085 340 E HA -0.252 4.111 4.350 0.021 0.000 0.194 340 E C 1.582 178.060 176.600 -0.202 0.000 0.994 340 E CA 1.677 57.973 56.400 -0.173 0.000 0.801 340 E CB 0.042 29.633 29.700 -0.183 0.000 0.743 340 E HN 0.456 nan 8.360 nan 0.000 0.453 341 E N -1.538 118.515 120.200 -0.244 0.000 2.122 341 E HA -0.084 4.278 4.350 0.021 0.000 0.190 341 E C 0.993 177.143 176.600 -0.749 0.000 0.977 341 E CA 0.886 56.996 56.400 -0.485 0.000 0.820 341 E CB 0.246 29.648 29.700 -0.496 0.000 0.770 341 E HN 0.401 nan 8.360 nan 0.000 0.462 342 Y N -1.235 118.974 120.300 -0.151 0.000 2.437 342 Y HA 0.202 4.764 4.550 0.021 0.000 0.266 342 Y C 0.216 175.843 175.900 -0.456 0.000 1.077 342 Y CA -0.481 57.404 58.100 -0.358 0.000 1.235 342 Y CB 0.404 38.608 38.460 -0.426 0.000 1.303 342 Y HN -0.143 nan 8.280 nan 0.000 0.536 343 N N 1.494 120.083 118.700 -0.184 0.000 2.688 343 N HA -0.128 4.625 4.740 0.021 0.000 0.258 343 N C -2.884 172.539 175.510 -0.144 0.000 1.016 343 N CA 0.188 53.149 53.050 -0.149 0.000 0.747 343 N CB -0.362 38.055 38.487 -0.117 0.000 0.895 343 N HN 0.164 nan 8.380 nan 0.000 0.543 344 P HA 0.158 nan 4.420 nan 0.000 0.272 344 P C -1.773 175.568 177.300 0.069 0.000 1.223 344 P CA -1.077 62.034 63.100 0.017 0.000 0.784 344 P CB 0.547 32.318 31.700 0.117 0.000 0.923 345 P HA -0.044 nan 4.420 nan 0.000 0.221 345 P C -0.003 177.360 177.300 0.105 0.000 1.150 345 P CA 1.417 64.581 63.100 0.106 0.000 0.800 345 P CB 0.597 32.377 31.700 0.132 0.000 0.787 346 E N -0.982 119.314 120.200 0.161 0.000 2.331 346 E HA 0.466 4.829 4.350 0.021 0.000 0.275 346 E C -1.276 175.437 176.600 0.188 0.000 0.895 346 E CA -0.907 55.576 56.400 0.138 0.000 0.753 346 E CB 3.014 32.841 29.700 0.211 0.000 1.216 346 E HN -0.292 nan 8.360 nan 0.000 0.434 347 V N 2.184 122.128 119.914 0.051 0.000 2.769 347 V HA 0.496 4.628 4.120 0.021 0.000 0.312 347 V C -1.230 174.828 176.094 -0.059 0.000 1.061 347 V CA -0.810 61.559 62.300 0.116 0.000 0.931 347 V CB 1.285 33.147 31.823 0.066 0.000 1.010 347 V HN 0.597 nan 8.190 nan 0.000 0.433 348 Y N 2.150 122.544 120.300 0.156 0.000 2.462 348 Y HA 0.547 5.109 4.550 0.021 0.000 0.346 348 Y C 0.009 176.000 175.900 0.151 0.000 0.976 348 Y CA -1.032 57.129 58.100 0.101 0.000 1.044 348 Y CB 1.947 40.422 38.460 0.025 0.000 1.230 348 Y HN 0.352 nan 8.280 nan 0.000 0.455 349 I N 3.290 124.051 120.570 0.318 0.000 2.329 349 I HA 0.021 4.203 4.170 0.021 0.000 0.295 349 I C 1.122 177.375 176.117 0.227 0.000 1.109 349 I CA 0.216 61.674 61.300 0.262 0.000 1.297 349 I CB 0.290 38.471 38.000 0.302 0.000 1.433 349 I HN 0.809 nan 8.210 nan 0.000 0.509 350 T N 2.228 116.876 114.554 0.157 0.000 3.081 350 T HA 0.215 4.578 4.350 0.021 0.000 0.255 350 T C 0.540 175.265 174.700 0.041 0.000 1.113 350 T CA 0.160 62.257 62.100 -0.004 0.000 1.082 350 T CB 0.300 69.117 68.868 -0.084 0.000 0.939 350 T HN 0.579 nan 8.240 nan 0.000 0.506 351 E N 0.719 120.970 120.200 0.086 0.000 2.388 351 E HA 0.403 4.766 4.350 0.021 0.000 0.289 351 E C -1.555 174.995 176.600 -0.083 0.000 0.944 351 E CA -0.705 55.764 56.400 0.116 0.000 0.792 351 E CB 1.750 31.581 29.700 0.218 0.000 1.239 351 E HN 0.214 nan 8.360 nan 0.000 0.412 352 N N 1.789 120.398 118.700 -0.153 0.000 2.452 352 N HA 0.606 5.358 4.740 0.021 0.000 0.277 352 N C -1.240 174.258 175.510 -0.021 0.000 1.078 352 N CA -0.205 52.681 53.050 -0.273 0.000 0.947 352 N CB 2.194 40.696 38.487 0.025 0.000 1.655 352 N HN 0.651 nan 8.380 nan 0.000 0.490 353 G N 0.754 109.537 108.800 -0.028 0.000 2.340 353 G HA2 0.712 4.684 3.960 0.021 0.000 0.299 353 G HA3 0.712 4.684 3.960 0.021 0.000 0.299 353 G C -2.139 172.774 174.900 0.022 0.000 1.291 353 G CA -0.051 45.185 45.100 0.226 0.000 0.841 353 G HN 0.722 nan 8.290 nan 0.000 0.500 354 A N -1.383 121.376 122.820 -0.103 0.000 2.574 354 A HA 0.968 5.301 4.320 0.021 0.000 0.297 354 A C -0.299 176.726 177.584 -0.930 0.000 1.062 354 A CA 0.254 51.924 52.037 -0.613 0.000 0.686 354 A CB 1.408 19.732 19.000 -1.127 0.000 1.285 354 A HN 2.408 nan 8.150 nan 0.000 0.403 355 A N 1.252 123.174 122.820 -1.496 0.000 2.274 355 A HA 0.811 5.144 4.320 0.021 0.000 0.309 355 A C -1.006 175.948 177.584 -1.050 0.000 1.226 355 A CA -0.066 51.157 52.037 -1.355 0.000 0.853 355 A CB -0.216 17.877 19.000 -1.511 0.000 1.146 355 A HN 0.767 nan 8.150 nan 0.000 0.518 356 F N 0.054 119.811 119.950 -0.322 0.000 2.620 356 F HA 0.333 4.876 4.527 0.027 0.000 0.320 356 F C -0.121 175.610 175.800 -0.115 0.000 1.069 356 F CA -0.916 56.977 58.000 -0.178 0.000 0.953 356 F CB 1.803 40.733 39.000 -0.117 0.000 1.322 356 F HN 0.490 nan 8.300 nan 0.000 0.479 357 D N 1.889 122.379 120.400 0.149 0.000 2.551 357 D HA 0.063 4.716 4.640 0.021 0.000 0.223 357 D C -0.685 175.674 176.300 0.100 0.000 1.144 357 D CA 0.137 54.190 54.000 0.087 0.000 1.025 357 D CB -0.173 40.667 40.800 0.067 0.000 1.085 357 D HN 0.340 nan 8.370 nan 0.000 0.506 358 D N 1.091 121.565 120.400 0.124 0.000 2.425 358 D HA 0.092 4.745 4.640 0.021 0.000 0.247 358 D C 0.688 177.055 176.300 0.113 0.000 1.147 358 D CA 0.067 54.144 54.000 0.128 0.000 0.879 358 D CB 1.859 42.786 40.800 0.212 0.000 1.179 358 D HN 0.075 nan 8.370 nan 0.000 0.456 359 V N -0.630 119.284 119.914 -0.001 0.000 2.735 359 V HA 0.424 4.557 4.120 0.021 0.000 0.310 359 V C 0.020 175.985 176.094 -0.215 0.000 1.061 359 V CA -1.112 61.144 62.300 -0.074 0.000 0.913 359 V CB 1.781 33.588 31.823 -0.026 0.000 1.005 359 V HN 0.189 nan 8.190 nan 0.000 0.428 360 V N 3.729 123.446 119.914 -0.328 0.000 2.405 360 V HA 0.276 4.409 4.120 0.021 0.000 0.264 360 V C 0.943 176.935 176.094 -0.169 0.000 1.048 360 V CA 0.328 62.426 62.300 -0.337 0.000 0.966 360 V CB 0.434 32.010 31.823 -0.411 0.000 1.015 360 V HN 1.062 nan 8.190 nan 0.000 0.477 361 S N 3.955 119.577 115.700 -0.130 0.000 2.596 361 S HA 0.264 4.746 4.470 0.021 0.000 0.260 361 S C 1.783 176.361 174.600 -0.037 0.000 1.336 361 S CA 0.111 58.290 58.200 -0.035 0.000 0.993 361 S CB 0.772 64.016 63.200 0.074 0.000 0.923 361 S HN 0.970 nan 8.310 nan 0.000 0.567 362 E N 0.687 120.882 120.200 -0.008 0.000 2.219 362 E HA -0.249 4.114 4.350 0.021 0.000 0.198 362 E C 1.299 177.894 176.600 -0.008 0.000 0.998 362 E CA 1.730 58.124 56.400 -0.010 0.000 0.818 362 E CB -1.162 28.537 29.700 -0.001 0.000 0.741 362 E HN 0.672 nan 8.360 nan 0.000 0.477 363 D N 0.247 120.655 120.400 0.012 0.000 2.585 363 D HA -0.125 4.528 4.640 0.021 0.000 0.190 363 D C 1.421 177.713 176.300 -0.013 0.000 1.057 363 D CA 1.656 55.668 54.000 0.020 0.000 0.900 363 D CB -0.801 40.045 40.800 0.076 0.000 0.900 363 D HN 0.531 nan 8.370 nan 0.000 0.463 364 G N 0.541 109.315 108.800 -0.044 0.000 2.519 364 G HA2 0.345 4.318 3.960 0.021 0.000 0.306 364 G HA3 0.345 4.318 3.960 0.021 0.000 0.306 364 G C -0.012 174.809 174.900 -0.132 0.000 0.965 364 G CA -0.340 44.706 45.100 -0.091 0.000 1.291 364 G HN 0.057 nan 8.290 nan 0.000 0.450 365 R N 0.832 121.210 120.500 -0.204 0.000 2.828 365 R HA 0.585 4.938 4.340 0.021 0.000 0.264 365 R C -0.867 175.139 176.300 -0.489 0.000 1.022 365 R CA -0.875 55.029 56.100 -0.328 0.000 1.021 365 R CB 2.426 32.486 30.300 -0.400 0.000 1.163 365 R HN 0.241 nan 8.270 nan 0.000 0.494 366 V N 2.613 122.275 119.914 -0.420 0.000 2.313 366 V HA 0.176 4.309 4.120 0.021 0.000 0.278 366 V C -0.304 175.630 176.094 -0.267 0.000 1.017 366 V CA -0.693 61.412 62.300 -0.326 0.000 0.823 366 V CB 1.004 32.706 31.823 -0.202 0.000 1.010 366 V HN 0.674 nan 8.190 nan 0.000 0.443 367 H N 3.994 123.044 119.070 -0.033 0.000 2.640 367 H HA 0.153 4.721 4.556 0.021 0.000 0.220 367 H C 0.169 175.465 175.328 -0.053 0.000 1.852 367 H CA -0.488 55.543 56.048 -0.028 0.000 1.275 367 H CB -0.031 29.711 29.762 -0.033 0.000 1.675 367 H HN 0.762 nan 8.280 nan 0.000 0.523 368 D N 0.481 120.895 120.400 0.023 0.000 2.688 368 D HA -0.052 4.601 4.640 0.021 0.000 0.228 368 D C 1.280 177.521 176.300 -0.099 0.000 1.116 368 D CA -0.351 53.623 54.000 -0.044 0.000 1.023 368 D CB 0.564 41.359 40.800 -0.008 0.000 1.100 368 D HN 0.186 nan 8.370 nan 0.000 0.487 369 Q N 1.971 121.706 119.800 -0.109 0.000 2.170 369 Q HA -0.231 4.122 4.340 0.021 0.000 0.203 369 Q C 1.312 177.172 176.000 -0.233 0.000 0.976 369 Q CA 1.778 57.493 55.803 -0.147 0.000 0.858 369 Q CB -0.211 28.461 28.738 -0.110 0.000 0.907 369 Q HN 0.482 nan 8.270 nan 0.000 0.433 370 N N -0.000 118.479 118.700 -0.369 0.000 2.094 370 N HA -0.255 4.498 4.740 0.021 0.000 0.191 370 N C 1.597 176.804 175.510 -0.504 0.000 1.023 370 N CA 1.943 54.589 53.050 -0.673 0.000 0.857 370 N CB -0.590 37.049 38.487 -1.413 0.000 1.013 370 N HN 0.314 nan 8.380 nan 0.000 0.426 371 R N 0.152 120.483 120.500 -0.282 0.000 2.127 371 R HA 0.226 4.579 4.340 0.021 0.000 0.217 371 R C 2.085 178.386 176.300 0.002 0.000 1.074 371 R CA 0.354 56.515 56.100 0.103 0.000 0.991 371 R CB -0.100 30.304 30.300 0.174 0.000 0.895 371 R HN 0.230 nan 8.270 nan 0.000 0.450 372 I N 1.323 121.770 120.570 -0.205 0.000 2.163 372 I HA -0.307 3.876 4.170 0.021 0.000 0.243 372 I C 1.496 177.322 176.117 -0.485 0.000 1.085 372 I CA 1.443 62.404 61.300 -0.563 0.000 1.347 372 I CB -0.357 37.255 38.000 -0.648 0.000 1.044 372 I HN 0.169 nan 8.210 nan 0.000 0.408 373 D N -0.000 120.265 120.400 -0.224 0.000 2.117 373 D HA -0.232 4.420 4.640 0.021 0.000 0.197 373 D C 1.908 178.244 176.300 0.060 0.000 0.987 373 D CA 1.348 55.292 54.000 -0.094 0.000 0.829 373 D CB -0.433 40.338 40.800 -0.049 0.000 0.961 373 D HN 0.370 nan 8.370 nan 0.000 0.460 374 Y N 1.016 121.365 120.300 0.081 0.000 2.114 374 Y HA -0.193 4.373 4.550 0.026 0.000 0.284 374 Y C 2.041 178.169 175.900 0.379 0.000 1.143 374 Y CA 1.154 59.435 58.100 0.301 0.000 1.135 374 Y CB -0.370 38.321 38.460 0.386 0.000 0.980 374 Y HN -0.136 nan 8.280 nan 0.000 0.499 375 L N 1.087 122.587 121.223 0.462 0.000 1.994 375 L HA -0.204 4.149 4.340 0.021 0.000 0.208 375 L C 2.515 179.614 176.870 0.382 0.000 1.071 375 L CA 2.095 57.204 54.840 0.448 0.000 0.745 375 L CB -1.472 40.795 42.059 0.347 0.000 0.892 375 L HN 0.275 nan 8.230 nan 0.000 0.431 376 K N -0.524 119.962 120.400 0.144 0.000 2.020 376 K HA -0.239 4.093 4.320 0.021 0.000 0.212 376 K C 2.046 178.780 176.600 0.224 0.000 1.050 376 K CA 1.799 58.269 56.287 0.305 0.000 0.929 376 K CB -0.200 32.380 32.500 0.133 0.000 0.714 376 K HN 0.262 nan 8.250 nan 0.000 0.443 377 A N 0.600 123.486 122.820 0.109 0.000 1.917 377 A HA -0.241 4.091 4.320 0.021 0.000 0.219 377 A C 1.815 179.384 177.584 -0.025 0.000 1.182 377 A CA 2.163 54.199 52.037 -0.002 0.000 0.633 377 A CB -0.976 17.954 19.000 -0.117 0.000 0.819 377 A HN 0.570 nan 8.150 nan 0.000 0.448 378 H N -0.867 118.252 119.070 0.083 0.000 2.403 378 H HA 0.149 4.719 4.556 0.023 0.000 0.298 378 H C 1.940 177.406 175.328 0.230 0.000 1.059 378 H CA 1.335 57.472 56.048 0.149 0.000 1.363 378 H CB -0.155 29.717 29.762 0.183 0.000 1.410 378 H HN 0.441 nan 8.280 nan 0.000 0.528 379 I N 0.123 120.897 120.570 0.339 0.000 2.208 379 I HA -0.242 3.940 4.170 0.021 0.000 0.245 379 I C 2.693 179.049 176.117 0.398 0.000 1.097 379 I CA 1.358 62.818 61.300 0.266 0.000 1.363 379 I CB -0.600 37.533 38.000 0.222 0.000 1.051 379 I HN 0.391 nan 8.210 nan 0.000 0.413 380 G N 0.208 109.181 108.800 0.288 0.000 2.476 380 G HA2 -0.255 3.718 3.960 0.021 0.000 0.218 380 G HA3 -0.255 3.718 3.960 0.021 0.000 0.218 380 G C 1.569 176.624 174.900 0.259 0.000 1.164 380 G CA 0.513 45.749 45.100 0.227 0.000 0.768 380 G HN 0.328 nan 8.290 nan 0.000 0.560 381 Q N 0.287 120.203 119.800 0.192 0.000 2.167 381 Q HA 0.065 4.418 4.340 0.021 0.000 0.202 381 Q C 2.884 179.043 176.000 0.266 0.000 0.970 381 Q CA 1.211 57.119 55.803 0.175 0.000 0.855 381 Q CB -0.430 28.367 28.738 0.098 0.000 0.911 381 Q HN 0.493 nan 8.270 nan 0.000 0.438 382 A N -0.401 122.606 122.820 0.313 0.000 1.968 382 A HA -0.136 4.197 4.320 0.021 0.000 0.217 382 A C 1.813 179.519 177.584 0.204 0.000 1.169 382 A CA 0.710 52.935 52.037 0.313 0.000 0.638 382 A CB -0.817 18.440 19.000 0.429 0.000 0.812 382 A HN 0.500 nan 8.150 nan 0.000 0.446 383 W N 1.091 122.382 121.300 -0.014 0.000 2.335 383 W HA -0.211 4.461 4.660 0.020 0.000 0.311 383 W C 2.190 178.568 176.519 -0.235 0.000 1.213 383 W CA 2.301 59.383 57.345 -0.439 0.000 1.274 383 W CB -0.107 29.114 29.460 -0.397 0.000 1.148 383 W HN 0.278 nan 8.180 nan 0.000 0.498 384 K N 0.134 120.589 120.400 0.091 0.000 2.020 384 K HA -0.266 4.066 4.320 0.021 0.000 0.212 384 K C 2.203 178.770 176.600 -0.056 0.000 1.050 384 K CA 2.232 58.508 56.287 -0.019 0.000 0.929 384 K CB -0.716 31.824 32.500 0.068 0.000 0.714 384 K HN 0.158 nan 8.250 nan 0.000 0.443 385 A N 1.249 124.144 122.820 0.125 0.000 1.917 385 A HA -0.193 4.140 4.320 0.021 0.000 0.219 385 A C 2.117 179.617 177.584 -0.141 0.000 1.182 385 A CA 1.842 53.895 52.037 0.026 0.000 0.633 385 A CB -0.694 18.307 19.000 0.000 0.000 0.819 385 A HN 0.418 nan 8.150 nan 0.000 0.448 386 I N -0.468 119.950 120.570 -0.253 0.000 2.361 386 I HA -0.253 3.930 4.170 0.021 0.000 0.251 386 I C 2.439 178.309 176.117 -0.411 0.000 1.133 386 I CA 1.077 62.175 61.300 -0.337 0.000 1.413 386 I CB -0.326 37.392 38.000 -0.470 0.000 1.073 386 I HN 0.358 nan 8.210 nan 0.000 0.424 387 Q N 0.813 120.270 119.800 -0.570 0.000 2.172 387 Q HA -0.130 4.223 4.340 0.021 0.000 0.200 387 Q C 1.253 177.082 176.000 -0.285 0.000 0.964 387 Q CA 1.141 56.622 55.803 -0.537 0.000 0.855 387 Q CB -0.324 27.946 28.738 -0.781 0.000 0.918 387 Q HN 0.606 nan 8.270 nan 0.000 0.444 388 E N -0.207 119.875 120.200 -0.196 0.000 2.368 388 E HA 0.253 4.616 4.350 0.021 0.000 0.188 388 E C 0.401 176.933 176.600 -0.114 0.000 1.061 388 E CA 0.243 56.578 56.400 -0.108 0.000 0.933 388 E CB 0.140 29.827 29.700 -0.021 0.000 1.091 388 E HN 0.426 nan 8.360 nan 0.000 0.458 389 G N 0.895 109.612 108.800 -0.140 0.000 2.157 389 G HA2 -0.283 3.690 3.960 0.021 0.000 0.248 389 G HA3 -0.283 3.690 3.960 0.021 0.000 0.248 389 G C 0.431 175.267 174.900 -0.106 0.000 0.979 389 G CA 0.004 45.034 45.100 -0.116 0.000 0.650 389 G HN 0.207 nan 8.290 nan 0.000 0.529 390 V N 2.363 122.207 119.914 -0.117 0.000 2.521 390 V HA 0.301 4.434 4.120 0.021 0.000 0.286 390 V C -0.722 175.328 176.094 -0.074 0.000 1.034 390 V CA -0.384 61.856 62.300 -0.100 0.000 1.045 390 V CB 1.093 32.850 31.823 -0.111 0.000 0.974 390 V HN 0.254 nan 8.190 nan 0.000 0.480 391 P HA 0.094 nan 4.420 nan 0.000 0.232 391 P C -0.380 176.888 177.300 -0.053 0.000 1.738 391 P CA -0.301 62.773 63.100 -0.043 0.000 0.948 391 P CB 0.062 31.747 31.700 -0.025 0.000 1.943 392 L N 1.625 122.834 121.223 -0.023 0.000 2.369 392 L HA 0.127 4.479 4.340 0.021 0.000 0.279 392 L C 1.129 178.002 176.870 0.005 0.000 1.108 392 L CA 0.635 55.478 54.840 0.004 0.000 0.852 392 L CB 0.391 42.538 42.059 0.147 0.000 1.169 392 L HN -0.115 nan 8.230 nan 0.000 0.452 393 K N 4.035 124.198 120.400 -0.396 0.000 2.353 393 K HA 0.463 4.796 4.320 0.021 0.000 0.195 393 K C 0.472 176.537 176.600 -0.892 0.000 1.031 393 K CA 0.456 56.438 56.287 -0.508 0.000 1.079 393 K CB 0.896 33.021 32.500 -0.624 0.000 0.857 393 K HN 0.742 nan 8.250 nan 0.000 0.535 394 G N 0.353 108.550 108.800 -1.004 0.000 2.576 394 G HA2 0.422 4.394 3.960 0.021 0.000 0.290 394 G HA3 0.422 4.394 3.960 0.021 0.000 0.290 394 G C -2.321 172.303 174.900 -0.459 0.000 1.442 394 G CA -0.603 43.853 45.100 -1.073 0.000 0.792 394 G HN 0.019 nan 8.290 nan 0.000 0.491 395 Y N -0.162 119.759 120.300 -0.631 0.000 2.442 395 Y HA 0.731 5.295 4.550 0.022 0.000 0.330 395 Y C -2.170 173.674 175.900 -0.092 0.000 1.100 395 Y CA -1.673 56.375 58.100 -0.087 0.000 1.034 395 Y CB 1.691 40.209 38.460 0.097 0.000 1.285 395 Y HN 0.473 nan 8.280 nan 0.000 0.440 396 F N 5.515 125.200 119.950 -0.442 0.000 2.507 396 F HA 0.564 5.103 4.527 0.021 0.000 0.328 396 F C -0.583 175.026 175.800 -0.320 0.000 1.136 396 F CA -1.152 56.720 58.000 -0.214 0.000 0.930 396 F CB 1.810 40.733 39.000 -0.128 0.000 1.166 396 F HN 0.246 nan 8.300 nan 0.000 0.436 397 V N 3.625 123.534 119.914 -0.009 0.000 2.555 397 V HA -0.022 4.111 4.120 0.021 0.000 0.286 397 V C -0.348 175.831 176.094 0.142 0.000 1.044 397 V CA -0.582 61.704 62.300 -0.023 0.000 1.026 397 V CB 0.879 32.571 31.823 -0.218 0.000 0.981 397 V HN 0.742 nan 8.190 nan 0.000 0.480 398 W N 5.886 127.220 121.300 0.058 0.000 2.308 398 W HA 0.583 5.249 4.660 0.010 0.000 0.311 398 W C -0.130 176.502 176.519 0.188 0.000 1.088 398 W CA -0.071 57.349 57.345 0.126 0.000 1.309 398 W CB 1.482 31.055 29.460 0.187 0.000 1.229 398 W HN 0.621 nan 8.180 nan 0.000 0.427 399 S N 4.371 119.927 115.700 -0.241 0.000 2.627 399 S HA 0.283 4.765 4.470 0.021 0.000 0.283 399 S C 0.390 174.814 174.600 -0.294 0.000 1.127 399 S CA -0.705 57.098 58.200 -0.662 0.000 0.863 399 S CB 1.469 63.884 63.200 -1.308 0.000 1.121 399 S HN 0.519 nan 8.310 nan 0.000 0.479 400 L N 2.832 123.911 121.223 -0.240 0.000 1.990 400 L HA 0.211 4.564 4.340 0.021 0.000 0.213 400 L C -0.001 176.779 176.870 -0.149 0.000 1.072 400 L CA 2.091 56.852 54.840 -0.132 0.000 0.755 400 L CB -0.510 41.489 42.059 -0.099 0.000 0.889 400 L HN 0.666 nan 8.230 nan 0.000 0.432 401 L N -0.617 120.487 121.223 -0.198 0.000 2.333 401 L HA 0.377 4.730 4.340 0.021 0.000 0.269 401 L C -0.493 176.299 176.870 -0.130 0.000 1.010 401 L CA -1.250 53.503 54.840 -0.145 0.000 0.818 401 L CB 1.157 43.147 42.059 -0.115 0.000 1.306 401 L HN -0.132 nan 8.230 nan 0.000 0.430 402 D N 1.778 122.116 120.400 -0.103 0.000 2.455 402 D HA 0.199 4.851 4.640 0.021 0.000 0.241 402 D C -0.511 175.852 176.300 0.105 0.000 1.138 402 D CA 0.562 54.547 54.000 -0.026 0.000 0.877 402 D CB 0.569 41.264 40.800 -0.174 0.000 1.187 402 D HN 0.640 nan 8.370 nan 0.000 0.451 403 N N -0.365 118.451 118.700 0.193 0.000 3.344 403 N HA 0.246 4.998 4.740 0.021 0.000 0.296 403 N C -1.352 174.232 175.510 0.123 0.000 1.571 403 N CA -0.926 52.255 53.050 0.218 0.000 0.844 403 N CB 0.165 38.661 38.487 0.015 0.000 1.718 403 N HN 0.206 nan 8.380 nan 0.000 0.589 404 F N 0.817 120.613 119.950 -0.256 0.000 2.506 404 F HA 0.250 4.824 4.527 0.078 0.000 0.369 404 F C 0.648 176.038 175.800 -0.683 0.000 1.114 404 F CA -0.236 57.307 58.000 -0.762 0.000 1.121 404 F CB 0.447 38.981 39.000 -0.778 0.000 1.104 404 F HN 0.641 nan 8.300 nan 0.000 0.564 405 E N 7.565 127.250 120.200 -0.857 0.000 2.232 405 E HA 0.186 4.548 4.350 0.021 0.000 0.296 405 E C -0.258 175.933 176.600 -0.682 0.000 1.372 405 E CA -0.146 55.877 56.400 -0.627 0.000 1.527 405 E CB -0.475 29.129 29.700 -0.159 0.000 1.424 405 E HN 0.734 nan 8.360 nan 0.000 0.485 406 W N 1.046 121.791 121.300 -0.924 0.000 2.047 406 W HA -0.465 4.192 4.660 -0.004 0.000 0.283 406 W C 1.699 177.994 176.519 -0.374 0.000 1.201 406 W CA 0.808 57.734 57.345 -0.699 0.000 1.140 406 W CB -1.592 27.657 29.460 -0.352 0.000 0.885 406 W HN 0.341 nan 8.180 nan 0.000 0.538 407 A N 0.195 123.285 122.820 0.449 0.000 2.209 407 A HA -0.075 4.258 4.320 0.021 0.000 0.212 407 A C 1.540 179.210 177.584 0.144 0.000 1.158 407 A CA 1.699 53.985 52.037 0.416 0.000 0.742 407 A CB -0.535 18.806 19.000 0.569 0.000 0.790 407 A HN 0.457 nan 8.150 nan 0.000 0.472 408 E N -0.427 119.782 120.200 0.016 0.000 2.435 408 E HA 0.193 4.556 4.350 0.021 0.000 0.195 408 E C 1.486 177.966 176.600 -0.201 0.000 1.029 408 E CA 0.583 56.947 56.400 -0.059 0.000 0.865 408 E CB -0.398 29.280 29.700 -0.037 0.000 0.833 408 E HN 0.629 nan 8.360 nan 0.000 0.510 409 G N 1.353 109.864 108.800 -0.483 0.000 2.574 409 G HA2 -0.354 3.618 3.960 0.021 0.000 0.282 409 G HA3 -0.354 3.618 3.960 0.021 0.000 0.282 409 G C 0.352 174.883 174.900 -0.615 0.000 1.257 409 G CA 0.445 45.156 45.100 -0.647 0.000 0.956 409 G HN 0.317 nan 8.290 nan 0.000 0.560 410 Y N 1.690 121.905 120.300 -0.141 0.000 2.529 410 Y HA 0.243 4.819 4.550 0.044 0.000 0.290 410 Y C 2.929 178.804 175.900 -0.041 0.000 1.177 410 Y CA 1.242 59.255 58.100 -0.146 0.000 1.305 410 Y CB 0.073 38.315 38.460 -0.364 0.000 1.047 410 Y HN 0.600 nan 8.280 nan 0.000 0.522 411 S N -1.100 114.620 115.700 0.033 0.000 2.522 411 S HA 0.016 4.499 4.470 0.021 0.000 0.227 411 S C 0.501 175.106 174.600 0.009 0.000 0.986 411 S CA 0.179 58.402 58.200 0.039 0.000 0.929 411 S CB -0.033 63.175 63.200 0.013 0.000 0.769 411 S HN -0.044 nan 8.310 nan 0.000 0.529 412 K N 2.116 122.513 120.400 -0.005 0.000 2.307 412 K HA 0.412 4.745 4.320 0.021 0.000 0.263 412 K C -0.852 175.775 176.600 0.046 0.000 0.973 412 K CA -0.180 56.089 56.287 -0.029 0.000 0.846 412 K CB 1.558 34.043 32.500 -0.026 0.000 1.100 412 K HN 0.281 nan 8.250 nan 0.000 0.438 413 R N 2.787 123.257 120.500 -0.050 0.000 2.239 413 R HA 0.316 4.668 4.340 0.021 0.000 0.332 413 R C 0.132 176.377 176.300 -0.092 0.000 0.988 413 R CA -0.254 55.845 56.100 -0.001 0.000 0.859 413 R CB 0.381 30.677 30.300 -0.007 0.000 1.148 413 R HN 0.486 nan 8.270 nan 0.000 0.482 414 F N 0.346 120.301 119.950 0.008 0.000 2.695 414 F HA 0.213 4.741 4.527 0.002 0.000 0.303 414 F C 1.700 177.485 175.800 -0.024 0.000 1.091 414 F CA -0.275 57.752 58.000 0.044 0.000 1.300 414 F CB 0.701 39.849 39.000 0.245 0.000 1.071 414 F HN 0.579 nan 8.300 nan 0.000 0.578 415 G N 0.926 109.770 108.800 0.073 0.000 2.569 415 G HA2 0.300 4.273 3.960 0.021 0.000 0.249 415 G HA3 0.300 4.273 3.960 0.021 0.000 0.249 415 G C 1.007 175.913 174.900 0.011 0.000 1.216 415 G CA -0.364 44.725 45.100 -0.017 0.000 0.845 415 G HN 0.411 nan 8.290 nan 0.000 0.568 416 I N -1.526 119.037 120.570 -0.012 0.000 3.728 416 I HA 0.307 4.490 4.170 0.021 0.000 0.307 416 I C -0.319 175.778 176.117 -0.033 0.000 1.276 416 I CA -0.106 61.197 61.300 0.004 0.000 1.285 416 I CB 0.206 38.219 38.000 0.021 0.000 1.038 416 I HN 0.006 nan 8.210 nan 0.000 0.445 417 V N 1.428 121.315 119.914 -0.046 0.000 2.448 417 V HA 0.285 4.417 4.120 0.021 0.000 0.295 417 V C -0.829 175.250 176.094 -0.026 0.000 1.025 417 V CA -0.690 61.579 62.300 -0.052 0.000 0.859 417 V CB 1.414 33.190 31.823 -0.077 0.000 0.988 417 V HN 0.198 nan 8.190 nan 0.000 0.431 418 Y N 4.875 125.103 120.300 -0.120 0.000 2.377 418 Y HA 0.493 5.059 4.550 0.026 0.000 0.330 418 Y C -0.101 175.690 175.900 -0.181 0.000 1.108 418 Y CA 0.050 58.069 58.100 -0.134 0.000 1.308 418 Y CB 1.220 39.609 38.460 -0.119 0.000 1.216 418 Y HN 0.407 nan 8.280 nan 0.000 0.518 419 V N 6.638 126.131 119.914 -0.701 0.000 2.384 419 V HA 0.146 4.279 4.120 0.021 0.000 0.287 419 V C -0.570 174.946 176.094 -0.964 0.000 1.020 419 V CA -1.037 60.858 62.300 -0.674 0.000 0.850 419 V CB 1.439 32.854 31.823 -0.679 0.000 0.987 419 V HN 0.708 nan 8.190 nan 0.000 0.436 420 D N 3.561 123.725 120.400 -0.393 0.000 2.365 420 D HA 0.163 4.816 4.640 0.021 0.000 0.237 420 D C 0.368 176.518 176.300 -0.249 0.000 1.190 420 D CA -0.093 53.792 54.000 -0.191 0.000 0.867 420 D CB 0.987 41.822 40.800 0.058 0.000 1.050 420 D HN 0.486 nan 8.370 nan 0.000 0.491 421 Y N 1.636 121.870 120.300 -0.110 0.000 2.373 421 Y HA -0.165 4.406 4.550 0.035 0.000 0.293 421 Y C 2.662 178.498 175.900 -0.107 0.000 1.129 421 Y CA 1.070 59.077 58.100 -0.155 0.000 1.226 421 Y CB -0.351 37.959 38.460 -0.250 0.000 1.000 421 Y HN 0.453 nan 8.280 nan 0.000 0.549 422 S N -1.483 114.254 115.700 0.061 0.000 2.453 422 S HA -0.120 4.362 4.470 0.021 0.000 0.231 422 S C 1.681 176.288 174.600 0.012 0.000 1.005 422 S CA 1.423 59.642 58.200 0.031 0.000 0.949 422 S CB -0.755 62.463 63.200 0.030 0.000 0.774 422 S HN 0.526 nan 8.310 nan 0.000 0.510 423 T N -3.802 110.753 114.554 0.002 0.000 2.954 423 T HA 0.270 4.632 4.350 0.021 0.000 0.252 423 T C 0.482 175.171 174.700 -0.018 0.000 0.983 423 T CA 0.196 62.291 62.100 -0.008 0.000 0.941 423 T CB 0.056 68.919 68.868 -0.008 0.000 1.141 423 T HN 0.160 nan 8.240 nan 0.000 0.500 424 Q N 0.128 119.908 119.800 -0.033 0.000 2.465 424 Q HA -0.140 4.212 4.340 0.021 0.000 0.248 424 Q C -0.056 175.909 176.000 -0.059 0.000 0.819 424 Q CA 0.764 56.539 55.803 -0.048 0.000 1.219 424 Q CB -1.802 26.925 28.738 -0.018 0.000 1.472 424 Q HN 0.708 nan 8.270 nan 0.000 0.630 425 K N 1.233 121.603 120.400 -0.049 0.000 2.401 425 K HA 0.222 4.555 4.320 0.021 0.000 0.278 425 K C -0.091 176.485 176.600 -0.040 0.000 1.018 425 K CA 0.015 56.281 56.287 -0.035 0.000 0.981 425 K CB 0.494 32.986 32.500 -0.013 0.000 0.933 425 K HN -0.066 nan 8.250 nan 0.000 0.477 426 R N 3.467 123.945 120.500 -0.036 0.000 2.346 426 R HA 0.431 4.783 4.340 0.021 0.000 0.311 426 R C -0.665 175.633 176.300 -0.003 0.000 0.983 426 R CA -0.239 55.843 56.100 -0.030 0.000 0.880 426 R CB 0.868 31.138 30.300 -0.051 0.000 1.100 426 R HN 0.500 nan 8.270 nan 0.000 0.453 427 I N 2.902 123.491 120.570 0.031 0.000 2.439 427 I HA 0.227 4.410 4.170 0.021 0.000 0.283 427 I C -0.555 175.542 176.117 -0.033 0.000 1.023 427 I CA -1.081 60.221 61.300 0.003 0.000 1.100 427 I CB 2.024 40.011 38.000 -0.020 0.000 1.238 427 I HN 0.226 nan 8.210 nan 0.000 0.445 428 V N 7.008 126.857 119.914 -0.108 0.000 2.540 428 V HA 0.021 4.154 4.120 0.021 0.000 0.297 428 V C 0.691 176.614 176.094 -0.286 0.000 1.024 428 V CA -0.138 61.992 62.300 -0.284 0.000 1.105 428 V CB -0.205 31.262 31.823 -0.593 0.000 0.938 428 V HN 0.648 nan 8.190 nan 0.000 0.482 429 K N 3.325 123.605 120.400 -0.200 0.000 2.107 429 K HA 0.203 4.535 4.320 0.021 0.000 0.251 429 K C 0.561 177.126 176.600 -0.059 0.000 1.012 429 K CA -0.730 55.499 56.287 -0.096 0.000 0.920 429 K CB 0.564 33.055 32.500 -0.014 0.000 1.033 429 K HN 0.494 nan 8.250 nan 0.000 0.478 430 D N 0.739 121.184 120.400 0.074 0.000 2.158 430 D HA -0.183 4.469 4.640 0.021 0.000 0.197 430 D C 1.943 178.380 176.300 0.229 0.000 0.995 430 D CA 1.882 56.016 54.000 0.223 0.000 0.846 430 D CB -0.274 40.641 40.800 0.192 0.000 0.941 430 D HN 0.588 nan 8.370 nan 0.000 0.456 431 S N -0.258 115.526 115.700 0.139 0.000 2.370 431 S HA -0.117 4.365 4.470 0.021 0.000 0.226 431 S C 2.288 177.072 174.600 0.305 0.000 1.033 431 S CA 1.377 59.695 58.200 0.198 0.000 1.011 431 S CB -1.052 62.213 63.200 0.108 0.000 0.852 431 S HN 0.280 nan 8.310 nan 0.000 0.457 432 G N 0.352 109.224 108.800 0.121 0.000 2.418 432 G HA2 -0.142 3.830 3.960 0.021 0.000 0.217 432 G HA3 -0.142 3.830 3.960 0.021 0.000 0.217 432 G C 1.221 176.175 174.900 0.091 0.000 1.158 432 G CA 0.969 46.102 45.100 0.055 0.000 0.771 432 G HN 0.561 nan 8.290 nan 0.000 0.545 433 Y N -0.915 119.489 120.300 0.173 0.000 2.163 433 Y HA -0.030 4.534 4.550 0.023 0.000 0.288 433 Y C 2.480 178.463 175.900 0.139 0.000 1.136 433 Y CA 0.540 58.713 58.100 0.121 0.000 1.147 433 Y CB -0.888 37.632 38.460 0.099 0.000 0.987 433 Y HN 0.395 nan 8.280 nan 0.000 0.509 434 W N -0.435 120.985 121.300 0.200 0.000 2.318 434 W HA -0.351 4.322 4.660 0.022 0.000 0.313 434 W C 2.349 178.924 176.519 0.092 0.000 1.221 434 W CA 2.214 59.631 57.345 0.120 0.000 1.266 434 W CB -0.941 28.590 29.460 0.119 0.000 1.150 434 W HN 0.185 nan 8.180 nan 0.000 0.496 435 Y N 0.782 121.163 120.300 0.136 0.000 2.242 435 Y HA -0.173 4.392 4.550 0.024 0.000 0.291 435 Y C 2.807 178.533 175.900 -0.289 0.000 1.137 435 Y CA 2.077 60.085 58.100 -0.153 0.000 1.181 435 Y CB -1.153 37.393 38.460 0.144 0.000 0.989 435 Y HN -0.004 nan 8.280 nan 0.000 0.527 436 S N 0.007 115.619 115.700 -0.147 0.000 2.370 436 S HA -0.268 4.215 4.470 0.021 0.000 0.226 436 S C 2.142 176.543 174.600 -0.332 0.000 1.033 436 S CA 1.750 59.815 58.200 -0.225 0.000 1.011 436 S CB -0.762 62.421 63.200 -0.028 0.000 0.852 436 S HN 0.747 nan 8.310 nan 0.000 0.457 437 N N 0.160 118.675 118.700 -0.308 0.000 2.084 437 N HA -0.117 4.635 4.740 0.021 0.000 0.190 437 N C 1.766 176.963 175.510 -0.522 0.000 1.030 437 N CA 1.726 54.570 53.050 -0.344 0.000 0.849 437 N CB -0.173 38.146 38.487 -0.279 0.000 1.012 437 N HN 0.316 nan 8.380 nan 0.000 0.423 438 V N 1.167 120.606 119.914 -0.790 0.000 2.282 438 V HA -0.231 3.902 4.120 0.021 0.000 0.249 438 V C 2.484 177.934 176.094 -1.073 0.000 1.057 438 V CA 1.449 63.160 62.300 -0.982 0.000 1.032 438 V CB -0.525 30.533 31.823 -1.274 0.000 0.645 438 V HN 0.185 nan 8.190 nan 0.000 0.447 439 V N -0.215 119.037 119.914 -1.103 0.000 2.307 439 V HA -0.279 3.854 4.120 0.021 0.000 0.245 439 V C 2.411 178.215 176.094 -0.484 0.000 1.045 439 V CA 2.319 64.022 62.300 -0.995 0.000 1.024 439 V CB -0.735 30.662 31.823 -0.710 0.000 0.651 439 V HN 0.564 nan 8.190 nan 0.000 0.449 440 K N 0.658 120.840 120.400 -0.364 0.000 2.034 440 K HA -0.259 4.073 4.320 0.021 0.000 0.214 440 K C 1.702 178.197 176.600 -0.175 0.000 1.051 440 K CA 2.230 58.390 56.287 -0.210 0.000 0.931 440 K CB -0.232 32.160 32.500 -0.180 0.000 0.715 440 K HN 0.454 nan 8.250 nan 0.000 0.446 441 N N 1.217 119.777 118.700 -0.233 0.000 2.461 441 N HA -0.102 4.651 4.740 0.021 0.000 0.188 441 N C -0.058 175.390 175.510 -0.103 0.000 1.134 441 N CA 0.563 53.517 53.050 -0.161 0.000 0.878 441 N CB -0.332 38.044 38.487 -0.185 0.000 0.972 441 N HN 0.306 nan 8.380 nan 0.000 0.456 442 N N 0.092 118.717 118.700 -0.124 0.000 2.721 442 N HA -0.188 4.564 4.740 0.021 0.000 0.249 442 N C 0.021 175.650 175.510 0.200 0.000 1.072 442 N CA 1.131 54.258 53.050 0.128 0.000 0.710 442 N CB -1.024 37.619 38.487 0.260 0.000 0.993 442 N HN 0.554 nan 8.380 nan 0.000 0.547 443 G N -2.344 106.395 108.800 -0.102 0.000 2.352 443 G HA2 0.283 4.255 3.960 0.021 0.000 0.283 443 G HA3 0.283 4.255 3.960 0.021 0.000 0.283 443 G C -1.195 173.606 174.900 -0.166 0.000 1.308 443 G CA -0.497 44.630 45.100 0.045 0.000 0.892 443 G HN 0.244 nan 8.290 nan 0.000 0.504 444 L N 0.139 121.317 121.223 -0.074 0.000 2.416 444 L HA 0.768 5.121 4.340 0.021 0.000 0.262 444 L C 0.592 177.383 176.870 -0.133 0.000 1.093 444 L CA -0.573 54.192 54.840 -0.125 0.000 0.801 444 L CB 1.458 43.491 42.059 -0.043 0.000 1.191 444 L HN 0.706 nan 8.230 nan 0.000 0.459 445 E N 0.000 120.141 120.200 -0.099 0.000 2.725 445 E HA 0.000 4.363 4.350 0.021 0.000 0.291 445 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 445 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440