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 3k31_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMRTGMLMEG KKGVIIGVAN DKSLAWGIAK AVCAQGAEVA LTYLSETFKK DATA SEQUENCE RVDPLAESLG VKLTVPCDVS DAESVDNMFK VLAEEWGSLD FVVHAVAFSD DATA SEQUENCE KNELKGRYVD TSLGNFLTSM HISCYSFTYI ASKAEPLMTN GGSILTLSYY DATA SEQUENCE GAEKVVPHYN VMGVCKAALE ASVKYLAVDL GKQQIRVNAI SAGPVRXXXX DATA SEQUENCE XXXSDFHYIL TWNKYNSPLR RNTTLDDVGG AALYLLSDLG RGTTGETVHV DATA SEQUENCE DCGYHVVGMK SVDAPDI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.617 174.600 0.028 0.000 1.055 0 S CA 0.000 58.231 58.200 0.052 0.000 1.107 0 S CB 0.000 63.234 63.200 0.057 0.000 0.593 1 M N 1.927 121.541 119.600 0.024 0.000 2.292 1 M HA 0.768 5.248 4.480 0.000 0.000 0.342 1 M C 0.639 176.940 176.300 0.003 0.000 1.538 1 M CA 0.426 55.734 55.300 0.014 0.000 1.163 1 M CB -1.784 30.825 32.600 0.016 0.000 1.823 1 M HN 0.964 nan 8.290 nan 0.000 0.462 2 R N 2.815 123.316 120.500 0.001 0.000 2.489 2 R HA 0.519 4.859 4.340 0.000 0.000 0.287 2 R C 1.002 177.298 176.300 -0.006 0.000 1.053 2 R CA 0.340 56.437 56.100 -0.006 0.000 1.036 2 R CB -0.976 29.322 30.300 -0.004 0.000 0.966 2 R HN 1.604 nan 8.270 nan 0.000 0.432 3 T N -1.863 112.684 114.554 -0.012 0.000 3.004 3 T HA 0.446 4.796 4.350 0.000 0.000 0.266 3 T C 0.830 175.523 174.700 -0.011 0.000 0.986 3 T CA 0.508 62.603 62.100 -0.009 0.000 0.902 3 T CB 0.446 69.308 68.868 -0.010 0.000 1.118 3 T HN 1.319 nan 8.240 nan 0.000 0.522 4 G N 0.495 109.286 108.800 -0.015 0.000 2.619 4 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 4 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 4 G C -0.666 174.224 174.900 -0.017 0.000 1.330 4 G CA -0.810 44.281 45.100 -0.015 0.000 0.789 4 G HN 0.166 nan 8.290 nan 0.000 0.487 5 M N 0.480 120.070 119.600 -0.017 0.000 2.504 5 M HA 0.237 4.717 4.480 0.000 0.000 0.370 5 M C 1.444 177.730 176.300 -0.023 0.000 1.110 5 M CA -0.226 55.063 55.300 -0.018 0.000 0.938 5 M CB 0.867 33.459 32.600 -0.014 0.000 1.460 5 M HN 0.327 nan 8.290 nan 0.000 0.535 6 L N 1.171 122.377 121.223 -0.027 0.000 2.127 6 L HA -0.047 4.293 4.340 0.000 0.000 0.211 6 L C 1.650 178.493 176.870 -0.045 0.000 1.089 6 L CA 1.858 56.678 54.840 -0.032 0.000 0.757 6 L CB -0.103 41.935 42.059 -0.034 0.000 0.899 6 L HN 0.368 nan 8.230 nan 0.000 0.434 7 M N -1.096 118.473 119.600 -0.051 0.000 2.484 7 M HA 0.184 4.664 4.480 0.000 0.000 0.307 7 M C 0.230 176.514 176.300 -0.025 0.000 1.149 7 M CA -0.255 55.012 55.300 -0.055 0.000 0.972 7 M CB -0.374 32.170 32.600 -0.092 0.000 1.400 7 M HN 0.024 nan 8.290 nan 0.000 0.508 8 E N 1.317 121.502 120.200 -0.025 0.000 2.480 8 E HA 0.273 4.623 4.350 0.000 0.000 0.258 8 E C 1.291 177.875 176.600 -0.026 0.000 0.984 8 E CA 1.554 57.941 56.400 -0.023 0.000 0.930 8 E CB 0.113 29.801 29.700 -0.020 0.000 0.936 8 E HN 0.623 nan 8.360 nan 0.000 0.466 9 G N 4.101 112.878 108.800 -0.038 0.000 2.179 9 G HA2 -0.295 3.666 3.960 0.000 0.000 0.260 9 G HA3 -0.295 3.666 3.960 0.000 0.000 0.260 9 G C -0.076 174.785 174.900 -0.066 0.000 0.977 9 G CA 0.451 45.518 45.100 -0.055 0.000 0.641 9 G HN 0.491 nan 8.290 nan 0.000 0.533 10 K N 0.636 121.020 120.400 -0.027 0.000 2.183 10 K HA 0.527 4.848 4.320 0.000 0.000 0.274 10 K C -0.043 176.544 176.600 -0.022 0.000 1.009 10 K CA -0.426 55.877 56.287 0.027 0.000 0.888 10 K CB 1.360 33.942 32.500 0.137 0.000 1.078 10 K HN 0.137 nan 8.250 nan 0.000 0.459 11 K N 1.119 121.377 120.400 -0.237 0.000 2.221 11 K HA 0.564 4.885 4.320 0.000 0.000 0.258 11 K C -0.334 175.786 176.600 -0.799 0.000 0.944 11 K CA -0.778 55.096 56.287 -0.688 0.000 0.823 11 K CB 2.062 33.844 32.500 -1.198 0.000 1.113 11 K HN 0.797 nan 8.250 nan 0.000 0.431 12 G N 0.327 108.515 108.800 -1.019 0.000 2.646 12 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 12 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 12 G C -1.955 172.658 174.900 -0.479 0.000 1.445 12 G CA -0.512 43.718 45.100 -1.451 0.000 0.814 12 G HN 0.373 nan 8.290 nan 0.000 0.495 13 V N 0.948 120.707 119.914 -0.257 0.000 2.513 13 V HA 0.755 4.875 4.120 0.000 0.000 0.299 13 V C -0.607 175.531 176.094 0.074 0.000 1.035 13 V CA -0.927 61.358 62.300 -0.025 0.000 0.889 13 V CB 1.147 32.922 31.823 -0.081 0.000 0.988 13 V HN 0.563 nan 8.190 nan 0.000 0.440 14 I N 7.559 128.200 120.570 0.118 0.000 2.389 14 I HA 0.477 4.647 4.170 0.000 0.000 0.288 14 I C -0.580 175.599 176.117 0.103 0.000 0.999 14 I CA -0.400 60.994 61.300 0.157 0.000 1.129 14 I CB 1.762 39.874 38.000 0.187 0.000 1.288 14 I HN 0.437 nan 8.210 nan 0.000 0.444 15 I N 5.627 126.256 120.570 0.099 0.000 2.330 15 I HA 0.508 4.678 4.170 0.000 0.000 0.289 15 I C 0.846 176.979 176.117 0.028 0.000 1.001 15 I CA -0.084 61.248 61.300 0.054 0.000 1.193 15 I CB 1.503 39.546 38.000 0.072 0.000 1.345 15 I HN 0.920 nan 8.210 nan 0.000 0.461 16 G N 4.180 112.995 108.800 0.026 0.000 2.198 16 G HA2 -0.155 3.805 3.960 0.000 0.000 0.156 16 G HA3 -0.155 3.805 3.960 0.000 0.000 0.156 16 G C -0.163 174.771 174.900 0.057 0.000 1.012 16 G CA -0.723 44.385 45.100 0.015 0.000 0.692 16 G HN 0.392 nan 8.290 nan 0.000 0.492 17 V N 1.551 121.526 119.914 0.101 0.000 2.372 17 V HA 0.599 4.719 4.120 0.000 0.000 0.261 17 V C 1.145 177.304 176.094 0.109 0.000 1.055 17 V CA 0.892 63.282 62.300 0.150 0.000 0.930 17 V CB 0.835 32.797 31.823 0.230 0.000 1.031 17 V HN 0.841 nan 8.190 nan 0.000 0.479 18 A N 4.871 127.728 122.820 0.062 0.000 2.419 18 A HA 0.431 4.751 4.320 0.000 0.000 0.233 18 A C 0.598 178.168 177.584 -0.022 0.000 1.217 18 A CA 0.351 52.401 52.037 0.021 0.000 0.944 18 A CB 0.012 19.005 19.000 -0.012 0.000 1.025 18 A HN 0.883 nan 8.150 nan 0.000 0.524 19 N N -1.541 117.127 118.700 -0.053 0.000 3.308 19 N HA 0.280 5.020 4.740 0.000 0.000 0.276 19 N C -1.137 174.174 175.510 -0.332 0.000 1.533 19 N CA 0.004 52.954 53.050 -0.166 0.000 0.878 19 N CB 0.159 38.568 38.487 -0.130 0.000 1.566 19 N HN -0.122 nan 8.380 nan 0.000 0.546 20 D N -2.817 117.243 120.400 -0.566 0.000 2.427 20 D HA 0.220 4.860 4.640 0.000 0.000 0.224 20 D C 0.657 176.638 176.300 -0.533 0.000 1.157 20 D CA 0.036 53.339 54.000 -1.162 0.000 0.828 20 D CB -0.183 39.807 40.800 -1.349 0.000 0.974 20 D HN 0.707 nan 8.370 nan 0.000 0.498 21 K N 0.028 120.312 120.400 -0.193 0.000 2.373 21 K HA 0.251 4.571 4.320 0.000 0.000 0.200 21 K C 1.091 177.733 176.600 0.069 0.000 1.054 21 K CA 0.373 56.645 56.287 -0.025 0.000 1.065 21 K CB -0.132 32.342 32.500 -0.043 0.000 0.886 21 K HN 0.341 nan 8.250 nan 0.000 0.546 22 S N -0.489 115.276 115.700 0.107 0.000 2.672 22 S HA 0.497 4.968 4.470 0.000 0.000 0.276 22 S C 1.287 175.988 174.600 0.169 0.000 1.207 22 S CA -0.638 57.629 58.200 0.111 0.000 1.002 22 S CB 1.060 64.312 63.200 0.087 0.000 0.998 22 S HN 0.199 nan 8.310 nan 0.000 0.542 23 L N 0.822 122.111 121.223 0.109 0.000 2.042 23 L HA -0.119 4.221 4.340 0.000 0.000 0.210 23 L C 3.034 179.969 176.870 0.108 0.000 1.076 23 L CA 1.671 56.572 54.840 0.102 0.000 0.749 23 L CB -1.112 40.990 42.059 0.071 0.000 0.893 23 L HN 0.944 nan 8.230 nan 0.000 0.432 24 A N -0.303 122.587 122.820 0.116 0.000 1.933 24 A HA -0.267 4.053 4.320 0.000 0.000 0.218 24 A C 2.171 179.851 177.584 0.160 0.000 1.175 24 A CA 1.482 53.591 52.037 0.120 0.000 0.628 24 A CB -0.980 18.087 19.000 0.112 0.000 0.814 24 A HN 0.722 nan 8.150 nan 0.000 0.444 25 W N 0.891 122.211 121.300 0.034 0.000 2.358 25 W HA -0.126 4.534 4.660 0.000 0.000 0.303 25 W C 1.922 178.463 176.519 0.038 0.000 1.208 25 W CA 1.629 58.996 57.345 0.037 0.000 1.274 25 W CB -0.638 28.839 29.460 0.029 0.000 1.138 25 W HN 0.341 nan 8.180 nan 0.000 0.515 26 G N 1.439 110.250 108.800 0.018 0.000 2.440 26 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 26 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 26 G C 1.599 176.408 174.900 -0.152 0.000 1.154 26 G CA 1.430 46.473 45.100 -0.095 0.000 0.767 26 G HN 0.328 nan 8.290 nan 0.000 0.552 27 I N 1.260 121.783 120.570 -0.078 0.000 2.202 27 I HA -0.121 4.049 4.170 0.000 0.000 0.242 27 I C 3.306 179.350 176.117 -0.121 0.000 1.091 27 I CA 0.875 62.131 61.300 -0.073 0.000 1.368 27 I CB -0.276 37.718 38.000 -0.008 0.000 1.058 27 I HN 0.234 nan 8.210 nan 0.000 0.410 28 A N 0.982 123.720 122.820 -0.137 0.000 1.883 28 A HA -0.299 4.021 4.320 0.000 0.000 0.217 28 A C 2.391 179.798 177.584 -0.295 0.000 1.186 28 A CA 2.242 54.184 52.037 -0.160 0.000 0.624 28 A CB -0.612 18.306 19.000 -0.138 0.000 0.822 28 A HN 0.389 nan 8.150 nan 0.000 0.444 29 K N -0.439 119.641 120.400 -0.533 0.000 2.057 29 K HA -0.066 4.254 4.320 0.000 0.000 0.207 29 K C 2.149 178.592 176.600 -0.260 0.000 1.049 29 K CA 1.283 57.264 56.287 -0.509 0.000 0.931 29 K CB -0.354 31.724 32.500 -0.704 0.000 0.714 29 K HN 0.356 nan 8.250 nan 0.000 0.440 30 A N 0.863 123.558 122.820 -0.209 0.000 1.877 30 A HA -0.124 4.197 4.320 0.000 0.000 0.216 30 A C 2.263 179.774 177.584 -0.122 0.000 1.186 30 A CA 1.905 53.861 52.037 -0.134 0.000 0.620 30 A CB -0.848 18.087 19.000 -0.107 0.000 0.822 30 A HN 0.307 nan 8.150 nan 0.000 0.443 31 V N -2.965 116.867 119.914 -0.136 0.000 2.453 31 V HA -0.192 3.928 4.120 0.000 0.000 0.247 31 V C 2.289 178.338 176.094 -0.076 0.000 1.048 31 V CA 1.667 63.884 62.300 -0.138 0.000 1.049 31 V CB -1.686 30.003 31.823 -0.224 0.000 0.672 31 V HN 0.531 nan 8.190 nan 0.000 0.457 32 C N 1.355 120.617 119.300 -0.064 0.000 2.429 32 C HA 0.098 4.558 4.460 0.000 0.000 0.277 32 C C 3.301 178.265 174.990 -0.043 0.000 1.262 32 C CA 1.126 60.122 59.018 -0.037 0.000 1.733 32 C CB -1.528 26.182 27.740 -0.050 0.000 2.010 32 C HN 0.707 nan 8.230 nan 0.000 0.483 33 A N -0.518 122.262 122.820 -0.065 0.000 2.070 33 A HA -0.154 4.167 4.320 0.000 0.000 0.220 33 A C 1.971 179.532 177.584 -0.039 0.000 1.159 33 A CA 1.359 53.367 52.037 -0.048 0.000 0.656 33 A CB -0.309 18.658 19.000 -0.055 0.000 0.800 33 A HN 0.689 nan 8.150 nan 0.000 0.453 34 Q N -1.452 118.319 119.800 -0.047 0.000 2.246 34 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 34 Q C 0.938 176.917 176.000 -0.034 0.000 0.883 34 Q CA 0.623 56.400 55.803 -0.042 0.000 0.952 34 Q CB 0.451 29.155 28.738 -0.057 0.000 1.078 34 Q HN 0.920 nan 8.270 nan 0.000 0.493 35 G N 0.595 109.381 108.800 -0.024 0.000 2.159 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.227 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.227 35 G C 0.373 175.269 174.900 -0.006 0.000 0.986 35 G CA -0.005 45.086 45.100 -0.014 0.000 0.651 35 G HN 0.542 nan 8.290 nan 0.000 0.523 36 A N -0.026 122.799 122.820 0.007 0.000 2.445 36 A HA 0.562 4.882 4.320 0.000 0.000 0.242 36 A C 0.485 178.102 177.584 0.054 0.000 1.075 36 A CA 0.791 52.866 52.037 0.063 0.000 0.777 36 A CB 0.368 19.453 19.000 0.141 0.000 1.013 36 A HN 0.673 nan 8.150 nan 0.000 0.493 37 E N 1.616 121.818 120.200 0.003 0.000 2.081 37 E HA 0.492 4.842 4.350 0.000 0.000 0.281 37 E C -1.301 175.290 176.600 -0.014 0.000 0.986 37 E CA -0.349 56.020 56.400 -0.052 0.000 0.796 37 E CB 0.791 30.350 29.700 -0.234 0.000 1.085 37 E HN 0.390 nan 8.360 nan 0.000 0.398 38 V N 3.004 123.008 119.914 0.150 0.000 2.628 38 V HA 0.662 4.782 4.120 0.000 0.000 0.306 38 V C -0.234 176.050 176.094 0.316 0.000 1.045 38 V CA -0.741 61.695 62.300 0.228 0.000 0.905 38 V CB 1.701 33.652 31.823 0.213 0.000 0.997 38 V HN 0.803 nan 8.190 nan 0.000 0.436 39 A N 5.165 128.183 122.820 0.330 0.000 2.317 39 A HA 0.869 5.189 4.320 0.000 0.000 0.327 39 A C -0.868 176.773 177.584 0.094 0.000 1.178 39 A CA -0.515 51.610 52.037 0.145 0.000 0.817 39 A CB 0.678 19.630 19.000 -0.081 0.000 1.189 39 A HN 0.774 nan 8.150 nan 0.000 0.489 40 L N 1.974 123.252 121.223 0.092 0.000 2.325 40 L HA 0.568 4.908 4.340 0.000 0.000 0.278 40 L C 0.760 177.673 176.870 0.073 0.000 1.023 40 L CA -0.652 54.249 54.840 0.102 0.000 0.811 40 L CB 2.122 44.273 42.059 0.152 0.000 1.249 40 L HN 0.888 nan 8.230 nan 0.000 0.431 41 T N -1.229 113.349 114.554 0.040 0.000 2.934 41 T HA 0.622 4.972 4.350 0.000 0.000 0.283 41 T C -0.691 174.059 174.700 0.083 0.000 1.005 41 T CA -0.541 61.533 62.100 -0.042 0.000 1.041 41 T CB 1.416 70.221 68.868 -0.105 0.000 1.042 41 T HN 0.456 nan 8.240 nan 0.000 0.505 42 Y N 0.617 120.923 120.300 0.009 0.000 2.576 42 Y HA 0.672 5.222 4.550 0.000 0.000 0.346 42 Y C 0.711 176.630 175.900 0.032 0.000 1.018 42 Y CA -1.725 56.393 58.100 0.031 0.000 1.050 42 Y CB 0.924 39.418 38.460 0.057 0.000 1.280 42 Y HN 0.520 nan 8.280 nan 0.000 0.474 43 L N 1.713 123.044 121.223 0.180 0.000 2.017 43 L HA 0.094 4.434 4.340 0.000 0.000 0.208 43 L C 0.484 177.436 176.870 0.136 0.000 1.073 43 L CA 2.112 56.997 54.840 0.074 0.000 0.745 43 L CB -0.482 41.569 42.059 -0.014 0.000 0.894 43 L HN 0.947 nan 8.230 nan 0.000 0.432 44 S N -4.384 111.540 115.700 0.374 0.000 2.636 44 S HA 0.518 4.988 4.470 0.000 0.000 0.268 44 S C 0.779 175.643 174.600 0.439 0.000 1.159 44 S CA -0.173 58.224 58.200 0.329 0.000 0.815 44 S CB 0.774 64.127 63.200 0.257 0.000 1.130 44 S HN 0.129 nan 8.310 nan 0.000 0.471 45 E N 0.709 121.075 120.200 0.277 0.000 2.130 45 E HA -0.105 4.245 4.350 0.000 0.000 0.196 45 E C 1.750 178.329 176.600 -0.034 0.000 0.998 45 E CA 2.421 58.905 56.400 0.139 0.000 0.806 45 E CB -1.967 27.776 29.700 0.071 0.000 0.738 45 E HN 0.768 nan 8.360 nan 0.000 0.459 46 T N -0.301 114.181 114.554 -0.119 0.000 2.849 46 T HA -0.057 4.293 4.350 0.000 0.000 0.270 46 T C 1.004 175.341 174.700 -0.605 0.000 1.066 46 T CA 1.349 63.194 62.100 -0.424 0.000 1.130 46 T CB -0.321 68.141 68.868 -0.677 0.000 0.864 46 T HN 0.512 nan 8.240 nan 0.000 0.481 47 F N 0.360 120.320 119.950 0.017 0.000 2.653 47 F HA 0.427 4.954 4.527 0.000 0.000 0.304 47 F C 1.766 177.521 175.800 -0.075 0.000 1.092 47 F CA -0.795 57.205 58.000 -0.000 0.000 1.279 47 F CB 0.015 39.043 39.000 0.046 0.000 1.044 47 F HN -0.035 nan 8.300 nan 0.000 0.564 48 K N 1.631 121.960 120.400 -0.119 0.000 2.057 48 K HA -0.207 4.114 4.320 0.000 0.000 0.207 48 K C 2.502 178.934 176.600 -0.280 0.000 1.049 48 K CA 1.796 57.780 56.287 -0.505 0.000 0.931 48 K CB -0.059 32.011 32.500 -0.717 0.000 0.714 48 K HN 0.228 nan 8.250 nan 0.000 0.440 49 K N 0.540 120.841 120.400 -0.166 0.000 2.280 49 K HA -0.136 4.184 4.320 0.000 0.000 0.202 49 K C 2.258 178.820 176.600 -0.063 0.000 1.047 49 K CA 1.826 58.048 56.287 -0.108 0.000 0.942 49 K CB -1.261 31.186 32.500 -0.088 0.000 0.739 49 K HN 0.512 nan 8.250 nan 0.000 0.457 50 R N 0.103 120.587 120.500 -0.027 0.000 2.090 50 R HA 0.193 4.533 4.340 0.000 0.000 0.228 50 R C 2.510 178.806 176.300 -0.007 0.000 1.110 50 R CA 1.459 57.560 56.100 0.002 0.000 0.973 50 R CB -1.248 29.088 30.300 0.060 0.000 0.869 50 R HN 0.461 nan 8.270 nan 0.000 0.440 51 V N 1.121 121.029 119.914 -0.010 0.000 2.591 51 V HA -0.125 3.995 4.120 0.000 0.000 0.249 51 V C 1.377 177.478 176.094 0.011 0.000 1.053 51 V CA 1.821 64.135 62.300 0.023 0.000 1.068 51 V CB -0.169 31.697 31.823 0.071 0.000 0.689 51 V HN 0.552 nan 8.190 nan 0.000 0.462 52 D N 0.890 121.266 120.400 -0.041 0.000 2.160 52 D HA -0.159 4.482 4.640 0.000 0.000 0.189 52 D C -0.302 176.005 176.300 0.011 0.000 1.003 52 D CA 2.401 56.385 54.000 -0.027 0.000 0.846 52 D CB -1.694 39.073 40.800 -0.056 0.000 0.949 52 D HN 0.459 nan 8.370 nan 0.000 0.446 53 P HA -0.031 nan 4.420 nan 0.000 0.222 53 P C 1.956 179.283 177.300 0.045 0.000 1.153 53 P CA 0.698 63.806 63.100 0.014 0.000 0.798 53 P CB 0.024 31.716 31.700 -0.014 0.000 0.796 54 L N -0.269 120.983 121.223 0.047 0.000 2.056 54 L HA -0.113 4.227 4.340 0.000 0.000 0.207 54 L C 2.815 179.849 176.870 0.273 0.000 1.078 54 L CA 1.589 56.511 54.840 0.136 0.000 0.749 54 L CB -1.339 40.781 42.059 0.100 0.000 0.901 54 L HN -0.065 nan 8.230 nan 0.000 0.433 55 A N 0.405 123.334 122.820 0.182 0.000 1.883 55 A HA -0.271 4.049 4.320 0.000 0.000 0.217 55 A C 2.435 180.099 177.584 0.134 0.000 1.186 55 A CA 2.307 54.440 52.037 0.160 0.000 0.624 55 A CB -0.968 18.102 19.000 0.116 0.000 0.822 55 A HN 0.442 nan 8.150 nan 0.000 0.444 56 E N -0.298 119.965 120.200 0.105 0.000 2.058 56 E HA -0.195 4.155 4.350 0.000 0.000 0.194 56 E C 2.195 178.858 176.600 0.106 0.000 0.997 56 E CA 1.947 58.398 56.400 0.085 0.000 0.801 56 E CB -1.231 28.504 29.700 0.058 0.000 0.746 56 E HN 0.651 nan 8.360 nan 0.000 0.450 57 S N 0.255 116.042 115.700 0.146 0.000 2.368 57 S HA -0.046 4.424 4.470 0.000 0.000 0.225 57 S C 2.117 176.819 174.600 0.170 0.000 1.030 57 S CA 1.340 59.648 58.200 0.180 0.000 0.999 57 S CB -0.229 63.140 63.200 0.281 0.000 0.844 57 S HN 0.484 nan 8.310 nan 0.000 0.459 58 L N 0.345 121.676 121.223 0.180 0.000 2.313 58 L HA 0.130 4.470 4.340 0.000 0.000 0.214 58 L C 1.832 178.741 176.870 0.065 0.000 1.119 58 L CA 0.636 55.526 54.840 0.083 0.000 0.809 58 L CB -0.516 41.579 42.059 0.061 0.000 0.933 58 L HN 0.534 nan 8.230 nan 0.000 0.449 59 G N -0.216 108.633 108.800 0.082 0.000 2.141 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 59 G C 0.210 175.157 174.900 0.078 0.000 0.982 59 G CA -0.018 45.123 45.100 0.068 0.000 0.662 59 G HN 0.080 nan 8.290 nan 0.000 0.527 60 V N 0.345 120.316 119.914 0.095 0.000 2.572 60 V HA 0.549 4.669 4.120 0.000 0.000 0.291 60 V C 1.440 177.596 176.094 0.103 0.000 1.039 60 V CA 1.638 64.005 62.300 0.111 0.000 1.055 60 V CB 1.030 32.929 31.823 0.126 0.000 0.969 60 V HN 0.729 nan 8.190 nan 0.000 0.482 61 K N 4.246 124.713 120.400 0.112 0.000 2.355 61 K HA 0.438 4.758 4.320 0.000 0.000 0.198 61 K C 0.031 176.681 176.600 0.084 0.000 1.039 61 K CA 0.100 56.443 56.287 0.094 0.000 1.075 61 K CB 0.378 32.935 32.500 0.095 0.000 0.870 61 K HN 0.476 nan 8.250 nan 0.000 0.540 62 L N 2.208 123.487 121.223 0.095 0.000 2.343 62 L HA 0.575 4.915 4.340 0.000 0.000 0.278 62 L C -0.492 176.403 176.870 0.041 0.000 0.996 62 L CA -0.218 54.642 54.840 0.033 0.000 0.831 62 L CB 1.919 43.953 42.059 -0.041 0.000 1.232 62 L HN 0.283 nan 8.230 nan 0.000 0.413 63 T N 2.187 116.780 114.554 0.065 0.000 2.876 63 T HA 0.885 5.235 4.350 0.000 0.000 0.289 63 T C -0.827 173.960 174.700 0.146 0.000 1.014 63 T CA -0.724 61.467 62.100 0.150 0.000 0.986 63 T CB 1.697 70.720 68.868 0.258 0.000 1.021 63 T HN 0.342 nan 8.240 nan 0.000 0.458 64 V N 3.024 122.933 119.914 -0.009 0.000 2.760 64 V HA 0.579 4.700 4.120 0.000 0.000 0.309 64 V C -2.573 173.121 176.094 -0.667 0.000 1.077 64 V CA -2.335 59.822 62.300 -0.239 0.000 0.910 64 V CB 2.230 33.900 31.823 -0.255 0.000 1.008 64 V HN 0.828 nan 8.190 nan 0.000 0.424 65 P HA 0.272 nan 4.420 nan 0.000 0.271 65 P C -0.727 176.314 177.300 -0.431 0.000 1.216 65 P CA -0.108 62.470 63.100 -0.869 0.000 0.776 65 P CB 0.923 32.341 31.700 -0.469 0.000 0.881 66 C N 3.437 122.538 119.300 -0.332 0.000 2.817 66 C HA 0.310 4.770 4.460 0.000 0.000 0.385 66 C C -1.357 173.571 174.990 -0.103 0.000 1.050 66 C CA -0.444 58.471 59.018 -0.173 0.000 1.245 66 C CB 0.577 28.221 27.740 -0.160 0.000 1.706 66 C HN 0.589 nan 8.230 nan 0.000 0.488 67 D N 3.282 123.643 120.400 -0.066 0.000 2.427 67 D HA 0.279 4.919 4.640 0.000 0.000 0.226 67 D C 1.130 177.410 176.300 -0.032 0.000 1.076 67 D CA -0.255 53.713 54.000 -0.054 0.000 0.849 67 D CB 1.771 42.540 40.800 -0.052 0.000 1.052 67 D HN 0.617 nan 8.370 nan 0.000 0.515 68 V N 2.274 122.177 119.914 -0.019 0.000 3.078 68 V HA -0.082 4.038 4.120 0.000 0.000 0.265 68 V C 1.560 177.653 176.094 -0.000 0.000 1.122 68 V CA 1.740 64.066 62.300 0.043 0.000 1.141 68 V CB -0.839 31.048 31.823 0.107 0.000 0.735 68 V HN 0.507 nan 8.190 nan 0.000 0.498 69 S N -0.910 114.717 115.700 -0.121 0.000 2.562 69 S HA 0.015 4.485 4.470 0.000 0.000 0.221 69 S C 0.745 175.293 174.600 -0.087 0.000 0.975 69 S CA 0.449 58.484 58.200 -0.275 0.000 0.918 69 S CB -0.424 62.526 63.200 -0.416 0.000 0.772 69 S HN 0.754 nan 8.310 nan 0.000 0.531 70 D N 0.671 121.045 120.400 -0.044 0.000 2.440 70 D HA 0.583 5.223 4.640 0.000 0.000 0.239 70 D C 0.891 177.173 176.300 -0.030 0.000 1.084 70 D CA -0.116 53.868 54.000 -0.028 0.000 0.843 70 D CB 1.791 42.574 40.800 -0.028 0.000 1.097 70 D HN 0.123 nan 8.370 nan 0.000 0.531 71 A N 3.570 126.340 122.820 -0.082 0.000 1.933 71 A HA -0.141 4.179 4.320 0.000 0.000 0.218 71 A C 1.985 179.606 177.584 0.063 0.000 1.175 71 A CA 2.211 54.162 52.037 -0.143 0.000 0.628 71 A CB -0.623 18.228 19.000 -0.248 0.000 0.814 71 A HN 0.670 nan 8.150 nan 0.000 0.444 72 E N -0.664 119.561 120.200 0.041 0.000 2.106 72 E HA -0.152 4.198 4.350 0.000 0.000 0.192 72 E C 2.262 178.896 176.600 0.056 0.000 0.984 72 E CA 1.736 58.171 56.400 0.058 0.000 0.806 72 E CB -1.092 28.626 29.700 0.030 0.000 0.750 72 E HN 0.659 nan 8.360 nan 0.000 0.458 73 S N -0.429 115.291 115.700 0.034 0.000 2.356 73 S HA -0.140 4.330 4.470 0.000 0.000 0.223 73 S C 2.243 176.866 174.600 0.038 0.000 1.032 73 S CA 1.538 59.745 58.200 0.011 0.000 1.005 73 S CB -0.408 62.785 63.200 -0.013 0.000 0.867 73 S HN 0.418 nan 8.310 nan 0.000 0.449 74 V N 2.332 122.315 119.914 0.114 0.000 2.295 74 V HA -0.147 3.973 4.120 0.000 0.000 0.246 74 V C 2.270 178.540 176.094 0.292 0.000 1.049 74 V CA 2.173 64.606 62.300 0.222 0.000 1.024 74 V CB -0.883 31.178 31.823 0.398 0.000 0.648 74 V HN 0.458 nan 8.190 nan 0.000 0.447 75 D N 0.155 120.724 120.400 0.283 0.000 2.116 75 D HA -0.209 4.431 4.640 0.000 0.000 0.193 75 D C 2.101 178.487 176.300 0.143 0.000 0.998 75 D CA 1.589 55.722 54.000 0.223 0.000 0.836 75 D CB -0.611 40.290 40.800 0.168 0.000 0.951 75 D HN 0.502 nan 8.370 nan 0.000 0.449 76 N N 0.115 118.859 118.700 0.074 0.000 2.166 76 N HA -0.147 4.593 4.740 0.000 0.000 0.186 76 N C 1.855 177.339 175.510 -0.043 0.000 1.019 76 N CA 0.679 53.736 53.050 0.011 0.000 0.856 76 N CB -0.142 38.337 38.487 -0.013 0.000 0.993 76 N HN 0.104 nan 8.380 nan 0.000 0.426 77 M N 0.061 119.611 119.600 -0.084 0.000 2.117 77 M HA -0.146 4.334 4.480 0.000 0.000 0.262 77 M C 1.249 177.367 176.300 -0.303 0.000 1.065 77 M CA 1.367 56.524 55.300 -0.239 0.000 1.114 77 M CB -0.620 31.782 32.600 -0.330 0.000 1.361 77 M HN 0.089 nan 8.290 nan 0.000 0.408 78 F N 1.143 121.055 119.950 -0.063 0.000 2.325 78 F HA -0.096 4.432 4.527 0.000 0.000 0.299 78 F C 2.824 178.580 175.800 -0.074 0.000 1.090 78 F CA 1.889 59.846 58.000 -0.070 0.000 1.392 78 F CB -1.129 37.838 39.000 -0.056 0.000 1.053 78 F HN 0.232 nan 8.300 nan 0.000 0.521 79 K N 0.295 120.741 120.400 0.078 0.000 2.057 79 K HA -0.083 4.237 4.320 0.000 0.000 0.207 79 K C 2.096 178.672 176.600 -0.041 0.000 1.049 79 K CA 1.824 58.124 56.287 0.022 0.000 0.931 79 K CB -1.500 31.009 32.500 0.015 0.000 0.714 79 K HN 0.167 nan 8.250 nan 0.000 0.440 80 V N 1.421 121.276 119.914 -0.097 0.000 2.295 80 V HA -0.215 3.906 4.120 0.000 0.000 0.246 80 V C 2.584 178.532 176.094 -0.243 0.000 1.049 80 V CA 1.825 64.029 62.300 -0.159 0.000 1.024 80 V CB -0.476 31.233 31.823 -0.190 0.000 0.648 80 V HN 0.518 nan 8.190 nan 0.000 0.447 81 L N 0.203 121.248 121.223 -0.298 0.000 2.083 81 L HA -0.157 4.183 4.340 0.000 0.000 0.209 81 L C 2.740 179.514 176.870 -0.160 0.000 1.083 81 L CA 1.490 56.086 54.840 -0.408 0.000 0.752 81 L CB -0.896 40.954 42.059 -0.349 0.000 0.899 81 L HN 0.363 nan 8.230 nan 0.000 0.433 82 A N 0.146 122.945 122.820 -0.034 0.000 1.902 82 A HA -0.221 4.099 4.320 0.000 0.000 0.217 82 A C 2.199 179.792 177.584 0.015 0.000 1.181 82 A CA 1.741 53.798 52.037 0.033 0.000 0.623 82 A CB -0.404 18.621 19.000 0.042 0.000 0.818 82 A HN 0.453 nan 8.150 nan 0.000 0.443 83 E N -0.593 119.588 120.200 -0.031 0.000 2.072 83 E HA -0.149 4.202 4.350 0.000 0.000 0.191 83 E C 2.059 178.643 176.600 -0.026 0.000 0.985 83 E CA 1.078 57.462 56.400 -0.026 0.000 0.801 83 E CB -0.084 29.589 29.700 -0.044 0.000 0.750 83 E HN 0.528 nan 8.360 nan 0.000 0.452 84 E N -0.531 119.605 120.200 -0.107 0.000 2.072 84 E HA -0.132 4.218 4.350 0.000 0.000 0.190 84 E C 1.568 178.243 176.600 0.126 0.000 0.982 84 E CA 0.929 57.263 56.400 -0.110 0.000 0.803 84 E CB 0.067 29.513 29.700 -0.424 0.000 0.755 84 E HN 0.419 nan 8.360 nan 0.000 0.453 85 W N -0.955 120.339 121.300 -0.010 0.000 2.904 85 W HA 0.306 4.966 4.660 0.000 0.000 0.265 85 W C 1.677 178.193 176.519 -0.006 0.000 1.138 85 W CA 0.671 58.010 57.345 -0.011 0.000 1.455 85 W CB -0.075 29.371 29.460 -0.024 0.000 0.924 85 W HN 0.279 nan 8.180 nan 0.000 0.619 86 G N 0.524 109.453 108.800 0.216 0.000 2.550 86 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 86 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 86 G C 0.483 175.456 174.900 0.122 0.000 1.170 86 G CA 1.085 46.262 45.100 0.128 0.000 0.693 86 G HN 0.527 nan 8.290 nan 0.000 0.512 87 S N -0.913 114.878 115.700 0.152 0.000 2.651 87 S HA 0.857 5.327 4.470 0.000 0.000 0.279 87 S C -1.324 173.364 174.600 0.146 0.000 1.148 87 S CA -0.276 57.990 58.200 0.110 0.000 0.837 87 S CB 2.737 65.967 63.200 0.050 0.000 1.138 87 S HN 1.494 nan 8.310 nan 0.000 0.478 88 L N 0.663 121.945 121.223 0.100 0.000 2.422 88 L HA 0.624 4.964 4.340 0.000 0.000 0.264 88 L C -0.587 176.296 176.870 0.021 0.000 0.984 88 L CA -0.240 54.653 54.840 0.089 0.000 0.819 88 L CB 2.133 44.294 42.059 0.170 0.000 1.330 88 L HN 0.893 nan 8.230 nan 0.000 0.410 89 D N 2.876 123.257 120.400 -0.031 0.000 2.380 89 D HA 0.159 4.799 4.640 0.000 0.000 0.212 89 D C -0.412 176.008 176.300 0.200 0.000 1.021 89 D CA 1.068 55.109 54.000 0.068 0.000 0.884 89 D CB 0.794 41.657 40.800 0.106 0.000 1.001 89 D HN 0.332 nan 8.370 nan 0.000 0.506 90 F N -0.652 119.328 119.950 0.049 0.000 2.654 90 F HA 0.622 5.149 4.527 0.000 0.000 0.308 90 F C -1.548 174.328 175.800 0.127 0.000 1.108 90 F CA -1.269 56.771 58.000 0.067 0.000 0.957 90 F CB 1.307 40.329 39.000 0.037 0.000 1.309 90 F HN -0.396 nan 8.300 nan 0.000 0.446 91 V N 2.618 122.724 119.914 0.319 0.000 2.638 91 V HA 0.652 4.773 4.120 0.000 0.000 0.306 91 V C -0.998 175.323 176.094 0.378 0.000 1.052 91 V CA -0.838 61.632 62.300 0.283 0.000 0.885 91 V CB 1.850 33.829 31.823 0.260 0.000 0.999 91 V HN 0.809 nan 8.190 nan 0.000 0.424 92 V N 3.980 124.108 119.914 0.358 0.000 2.448 92 V HA 0.437 4.558 4.120 0.000 0.000 0.295 92 V C -0.347 175.931 176.094 0.307 0.000 1.025 92 V CA -0.573 61.916 62.300 0.315 0.000 0.859 92 V CB 1.555 33.535 31.823 0.261 0.000 0.988 92 V HN 0.922 nan 8.190 nan 0.000 0.431 93 H N 4.889 124.081 119.070 0.204 0.000 2.638 93 H HA 0.656 5.212 4.556 0.000 0.000 0.303 93 H C -0.501 174.871 175.328 0.073 0.000 1.034 93 H CA -0.388 55.766 56.048 0.176 0.000 1.225 93 H CB 1.561 31.507 29.762 0.307 0.000 1.394 93 H HN 0.712 nan 8.280 nan 0.000 0.477 94 A N 6.375 129.111 122.820 -0.140 0.000 3.204 94 A HA 0.416 4.737 4.320 0.000 0.000 0.327 94 A C -0.871 176.595 177.584 -0.196 0.000 0.998 94 A CA -0.401 51.564 52.037 -0.121 0.000 0.891 94 A CB -0.405 18.592 19.000 -0.004 0.000 1.061 94 A HN 0.410 nan 8.150 nan 0.000 0.478 95 V N -2.095 117.595 119.914 -0.374 0.000 2.760 95 V HA 1.011 5.131 4.120 0.000 0.000 0.309 95 V C -0.354 175.662 176.094 -0.130 0.000 1.077 95 V CA -0.364 61.794 62.300 -0.237 0.000 0.910 95 V CB 1.067 32.739 31.823 -0.252 0.000 1.008 95 V HN 1.510 nan 8.190 nan 0.000 0.424 96 A N 3.623 126.427 122.820 -0.027 0.000 2.606 96 A HA 0.986 5.306 4.320 0.000 0.000 0.293 96 A C -1.616 176.025 177.584 0.094 0.000 1.082 96 A CA -0.568 51.488 52.037 0.033 0.000 0.685 96 A CB 2.081 21.084 19.000 0.005 0.000 1.284 96 A HN 2.021 nan 8.150 nan 0.000 0.408 97 F N 0.611 120.526 119.950 -0.058 0.000 2.635 97 F HA 0.725 5.252 4.527 0.000 0.000 0.314 97 F C -0.614 175.146 175.800 -0.067 0.000 1.119 97 F CA 0.149 58.109 58.000 -0.068 0.000 1.000 97 F CB 1.874 40.831 39.000 -0.071 0.000 1.278 97 F HN 0.848 nan 8.300 nan 0.000 0.446 98 S N 3.507 118.567 115.700 -1.067 0.000 2.565 98 S HA 0.263 4.734 4.470 0.000 0.000 0.269 98 S C -1.994 172.070 174.600 -0.893 0.000 1.153 98 S CA -0.766 56.991 58.200 -0.738 0.000 0.835 98 S CB 1.478 64.478 63.200 -0.333 0.000 1.122 98 S HN 0.855 nan 8.310 nan 0.000 0.462 99 D N 2.198 122.341 120.400 -0.428 0.000 2.434 99 D HA 0.406 5.047 4.640 0.000 0.000 0.252 99 D C 1.315 177.487 176.300 -0.213 0.000 1.185 99 D CA 0.670 54.519 54.000 -0.251 0.000 0.886 99 D CB 1.022 41.792 40.800 -0.049 0.000 1.148 99 D HN 0.580 nan 8.370 nan 0.000 0.483 100 K N 3.492 123.773 120.400 -0.198 0.000 2.103 100 K HA -0.258 4.062 4.320 0.000 0.000 0.207 100 K C 1.846 178.394 176.600 -0.086 0.000 1.048 100 K CA 1.935 58.138 56.287 -0.139 0.000 0.930 100 K CB -1.048 31.383 32.500 -0.116 0.000 0.716 100 K HN 0.672 nan 8.250 nan 0.000 0.444 101 N N 0.469 119.131 118.700 -0.063 0.000 2.216 101 N HA -0.119 4.621 4.740 0.000 0.000 0.183 101 N C 1.817 177.306 175.510 -0.035 0.000 1.017 101 N CA 1.564 54.588 53.050 -0.044 0.000 0.861 101 N CB 0.042 38.512 38.487 -0.028 0.000 0.986 101 N HN 0.683 nan 8.380 nan 0.000 0.428 102 E N -0.129 120.054 120.200 -0.029 0.000 2.204 102 E HA -0.097 4.253 4.350 0.000 0.000 0.194 102 E C 1.817 178.425 176.600 0.014 0.000 0.989 102 E CA 0.518 56.913 56.400 -0.008 0.000 0.824 102 E CB -0.045 29.652 29.700 -0.005 0.000 0.756 102 E HN 0.453 nan 8.360 nan 0.000 0.477 103 L N 0.925 122.143 121.223 -0.007 0.000 2.131 103 L HA -0.181 4.159 4.340 0.000 0.000 0.210 103 L C 2.183 179.093 176.870 0.067 0.000 1.092 103 L CA 1.166 56.027 54.840 0.036 0.000 0.759 103 L CB -0.237 41.816 42.059 -0.010 0.000 0.903 103 L HN 0.026 nan 8.230 nan 0.000 0.435 104 K N -0.088 120.285 120.400 -0.044 0.000 2.365 104 K HA 0.021 4.341 4.320 0.000 0.000 0.199 104 K C 1.212 177.761 176.600 -0.085 0.000 1.045 104 K CA 0.505 56.676 56.287 -0.193 0.000 0.962 104 K CB -0.018 32.381 32.500 -0.168 0.000 0.759 104 K HN 0.345 nan 8.250 nan 0.000 0.469 105 G N 0.886 109.716 108.800 0.051 0.000 2.641 105 G HA2 0.283 4.243 3.960 0.000 0.000 0.239 105 G HA3 0.283 4.243 3.960 0.000 0.000 0.239 105 G C -0.594 174.401 174.900 0.160 0.000 1.402 105 G CA -0.668 44.482 45.100 0.085 0.000 1.046 105 G HN 0.050 nan 8.290 nan 0.000 0.565 106 R N -1.183 119.375 120.500 0.097 0.000 2.486 106 R HA 0.253 4.594 4.340 0.000 0.000 0.286 106 R C 0.587 176.935 176.300 0.081 0.000 0.999 106 R CA -0.678 55.482 56.100 0.099 0.000 0.993 106 R CB 1.299 31.635 30.300 0.060 0.000 1.084 106 R HN 0.600 nan 8.270 nan 0.000 0.487 107 Y N 2.151 122.475 120.300 0.041 0.000 2.207 107 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 107 Y C 1.880 177.798 175.900 0.030 0.000 1.156 107 Y CA 1.813 59.937 58.100 0.040 0.000 1.182 107 Y CB -0.069 38.414 38.460 0.039 0.000 0.979 107 Y HN 0.416 nan 8.280 nan 0.000 0.521 108 V N 0.611 120.444 119.914 -0.135 0.000 2.867 108 V HA -0.195 3.925 4.120 0.000 0.000 0.260 108 V C 0.940 176.910 176.094 -0.206 0.000 1.099 108 V CA 2.381 64.572 62.300 -0.181 0.000 1.122 108 V CB -0.534 31.277 31.823 -0.020 0.000 0.708 108 V HN 0.440 nan 8.190 nan 0.000 0.490 109 D N -0.219 120.084 120.400 -0.163 0.000 2.328 109 D HA 0.080 4.720 4.640 0.000 0.000 0.221 109 D C 0.850 177.068 176.300 -0.136 0.000 1.072 109 D CA 0.193 54.123 54.000 -0.117 0.000 0.850 109 D CB -0.032 40.734 40.800 -0.055 0.000 0.922 109 D HN 0.391 nan 8.370 nan 0.000 0.516 110 T N 1.317 115.729 114.554 -0.236 0.000 2.908 110 T HA 0.117 4.467 4.350 0.000 0.000 0.301 110 T C 0.857 175.495 174.700 -0.103 0.000 1.019 110 T CA -0.006 61.992 62.100 -0.170 0.000 1.152 110 T CB 0.649 69.360 68.868 -0.262 0.000 0.966 110 T HN 0.098 nan 8.240 nan 0.000 0.540 111 S N 3.165 118.850 115.700 -0.026 0.000 2.632 111 S HA 0.309 4.779 4.470 0.000 0.000 0.271 111 S C 1.254 175.880 174.600 0.045 0.000 1.260 111 S CA -1.024 57.174 58.200 -0.003 0.000 1.010 111 S CB 0.850 64.058 63.200 0.014 0.000 0.965 111 S HN 0.527 nan 8.310 nan 0.000 0.534 112 L N 2.799 124.039 121.223 0.028 0.000 2.042 112 L HA 0.125 4.465 4.340 0.000 0.000 0.210 112 L C 2.329 179.289 176.870 0.150 0.000 1.076 112 L CA 2.521 57.404 54.840 0.073 0.000 0.749 112 L CB -1.451 40.624 42.059 0.026 0.000 0.893 112 L HN 0.976 nan 8.230 nan 0.000 0.432 113 G N -0.765 108.095 108.800 0.100 0.000 2.446 113 G HA2 -0.392 3.569 3.960 0.000 0.000 0.217 113 G HA3 -0.392 3.569 3.960 0.000 0.000 0.217 113 G C 1.501 176.481 174.900 0.132 0.000 1.168 113 G CA 0.945 46.106 45.100 0.101 0.000 0.771 113 G HN 0.525 nan 8.290 nan 0.000 0.551 114 N N 0.088 118.871 118.700 0.138 0.000 2.142 114 N HA -0.111 4.629 4.740 0.000 0.000 0.186 114 N C 1.864 177.479 175.510 0.175 0.000 1.023 114 N CA 1.204 54.346 53.050 0.154 0.000 0.852 114 N CB -0.472 38.081 38.487 0.111 0.000 0.998 114 N HN 0.273 nan 8.380 nan 0.000 0.424 115 F N 1.013 120.997 119.950 0.057 0.000 2.065 115 F HA -0.142 4.386 4.527 0.000 0.000 0.298 115 F C 1.944 177.796 175.800 0.087 0.000 1.112 115 F CA 1.551 59.592 58.000 0.069 0.000 1.212 115 F CB -0.353 38.675 39.000 0.046 0.000 0.975 115 F HN 0.079 nan 8.300 nan 0.000 0.476 116 L N -0.778 120.553 121.223 0.180 0.000 2.109 116 L HA -0.186 4.154 4.340 0.000 0.000 0.207 116 L C 2.340 179.242 176.870 0.054 0.000 1.086 116 L CA 1.623 56.509 54.840 0.077 0.000 0.760 116 L CB -1.123 41.025 42.059 0.149 0.000 0.910 116 L HN 0.158 nan 8.230 nan 0.000 0.437 117 T N -0.919 113.690 114.554 0.093 0.000 2.746 117 T HA -0.155 4.195 4.350 0.000 0.000 0.267 117 T C 2.159 176.937 174.700 0.130 0.000 1.039 117 T CA 1.692 63.848 62.100 0.093 0.000 1.142 117 T CB -0.102 68.814 68.868 0.079 0.000 0.866 117 T HN 0.254 nan 8.240 nan 0.000 0.444 118 S N 1.119 116.901 115.700 0.138 0.000 2.368 118 S HA 0.001 4.472 4.470 0.000 0.000 0.224 118 S C 2.144 176.764 174.600 0.033 0.000 1.029 118 S CA 0.891 59.167 58.200 0.127 0.000 0.988 118 S CB -0.282 62.931 63.200 0.023 0.000 0.838 118 S HN 0.284 nan 8.310 nan 0.000 0.462 119 M N 0.769 120.309 119.600 -0.100 0.000 2.117 119 M HA -0.111 4.370 4.480 0.000 0.000 0.262 119 M C 2.047 178.412 176.300 0.107 0.000 1.065 119 M CA 1.531 56.772 55.300 -0.098 0.000 1.114 119 M CB -1.350 31.064 32.600 -0.309 0.000 1.361 119 M HN 0.533 nan 8.290 nan 0.000 0.408 120 H N -0.060 119.017 119.070 0.011 0.000 2.290 120 H HA -0.127 4.430 4.556 0.000 0.000 0.298 120 H C 2.063 177.475 175.328 0.140 0.000 1.087 120 H CA 1.817 57.916 56.048 0.085 0.000 1.291 120 H CB 0.206 29.977 29.762 0.015 0.000 1.369 120 H HN 0.274 nan 8.280 nan 0.000 0.492 121 I N -0.156 120.507 120.570 0.156 0.000 2.333 121 I HA -0.180 3.990 4.170 0.000 0.000 0.246 121 I C 2.370 178.603 176.117 0.193 0.000 1.106 121 I CA 0.972 62.321 61.300 0.082 0.000 1.411 121 I CB -0.046 37.950 38.000 -0.008 0.000 1.082 121 I HN 0.219 nan 8.210 nan 0.000 0.420 122 S N -0.922 114.884 115.700 0.177 0.000 2.446 122 S HA -0.095 4.375 4.470 0.000 0.000 0.225 122 S C 1.700 176.425 174.600 0.208 0.000 1.016 122 S CA 0.769 59.071 58.200 0.171 0.000 0.943 122 S CB -0.025 63.233 63.200 0.096 0.000 0.786 122 S HN 0.604 nan 8.310 nan 0.000 0.508 123 C N -0.797 118.621 119.300 0.198 0.000 2.605 123 C HA 0.332 4.792 4.460 0.000 0.000 0.364 123 C C 2.030 177.151 174.990 0.218 0.000 1.656 123 C CA -0.265 58.861 59.018 0.181 0.000 2.400 123 C CB -1.126 26.691 27.740 0.129 0.000 2.132 123 C HN 0.557 nan 8.230 nan 0.000 0.668 124 Y N 2.908 123.295 120.300 0.144 0.000 2.224 124 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 124 Y C 2.695 178.713 175.900 0.198 0.000 1.146 124 Y CA 2.553 60.735 58.100 0.136 0.000 1.182 124 Y CB -0.362 38.138 38.460 0.066 0.000 0.983 124 Y HN 0.544 nan 8.280 nan 0.000 0.524 125 S N -0.388 115.442 115.700 0.216 0.000 2.402 125 S HA -0.292 4.178 4.470 0.000 0.000 0.233 125 S C 1.988 176.618 174.600 0.052 0.000 1.030 125 S CA 1.347 59.659 58.200 0.188 0.000 1.003 125 S CB -1.461 61.948 63.200 0.349 0.000 0.813 125 S HN 0.500 nan 8.310 nan 0.000 0.477 126 F N 2.985 122.756 119.950 -0.298 0.000 2.134 126 F HA -0.010 4.517 4.527 0.000 0.000 0.299 126 F C 2.502 178.123 175.800 -0.298 0.000 1.097 126 F CA 1.707 59.379 58.000 -0.547 0.000 1.264 126 F CB -1.121 37.493 39.000 -0.642 0.000 1.001 126 F HN 0.195 nan 8.300 nan 0.000 0.479 127 T N -0.702 113.662 114.554 -0.317 0.000 2.777 127 T HA -0.241 4.109 4.350 0.000 0.000 0.266 127 T C 1.648 176.092 174.700 -0.426 0.000 1.040 127 T CA 1.724 63.584 62.100 -0.399 0.000 1.141 127 T CB -0.768 67.922 68.868 -0.297 0.000 0.868 127 T HN 0.434 nan 8.240 nan 0.000 0.444 128 Y N 1.353 121.281 120.300 -0.620 0.000 2.181 128 Y HA -0.065 4.486 4.550 0.000 0.000 0.288 128 Y C 2.041 177.793 175.900 -0.246 0.000 1.146 128 Y CA 0.942 58.799 58.100 -0.405 0.000 1.164 128 Y CB -0.402 37.853 38.460 -0.340 0.000 0.982 128 Y HN 0.156 nan 8.280 nan 0.000 0.515 129 I N -0.161 120.357 120.570 -0.087 0.000 2.208 129 I HA -0.364 3.806 4.170 0.000 0.000 0.245 129 I C 2.644 178.564 176.117 -0.328 0.000 1.097 129 I CA 1.288 62.557 61.300 -0.051 0.000 1.363 129 I CB -0.714 37.392 38.000 0.178 0.000 1.051 129 I HN 0.322 nan 8.210 nan 0.000 0.413 130 A N 0.626 123.180 122.820 -0.444 0.000 1.940 130 A HA -0.258 4.062 4.320 0.000 0.000 0.219 130 A C 2.503 179.827 177.584 -0.433 0.000 1.176 130 A CA 2.309 54.064 52.037 -0.470 0.000 0.631 130 A CB -0.917 17.733 19.000 -0.583 0.000 0.814 130 A HN 0.545 nan 8.150 nan 0.000 0.446 131 S N -0.418 115.008 115.700 -0.456 0.000 2.382 131 S HA -0.155 4.316 4.470 0.000 0.000 0.228 131 S C 1.770 176.070 174.600 -0.501 0.000 1.027 131 S CA 1.434 59.377 58.200 -0.430 0.000 0.991 131 S CB -0.215 62.725 63.200 -0.432 0.000 0.823 131 S HN 0.457 nan 8.310 nan 0.000 0.469 132 K N 1.621 121.611 120.400 -0.684 0.000 2.243 132 K HA 0.343 4.663 4.320 0.000 0.000 0.201 132 K C 2.346 178.327 176.600 -1.031 0.000 1.051 132 K CA 1.018 56.825 56.287 -0.801 0.000 0.970 132 K CB -0.918 31.085 32.500 -0.827 0.000 0.755 132 K HN 0.511 nan 8.250 nan 0.000 0.465 133 A N 1.468 123.670 122.820 -1.030 0.000 1.968 133 A HA -0.142 4.178 4.320 0.000 0.000 0.217 133 A C 2.157 179.549 177.584 -0.320 0.000 1.169 133 A CA 1.292 52.931 52.037 -0.665 0.000 0.638 133 A CB -0.306 18.498 19.000 -0.326 0.000 0.812 133 A HN 0.411 nan 8.150 nan 0.000 0.446 134 E N 0.167 120.187 120.200 -0.300 0.000 2.065 134 E HA -0.196 4.154 4.350 0.000 0.000 0.201 134 E C -0.707 175.810 176.600 -0.137 0.000 1.016 134 E CA 1.813 58.100 56.400 -0.188 0.000 0.818 134 E CB -0.604 28.984 29.700 -0.186 0.000 0.749 134 E HN 0.485 nan 8.360 nan 0.000 0.453 135 P HA -0.096 nan 4.420 nan 0.000 0.226 135 P C 1.034 178.300 177.300 -0.057 0.000 1.153 135 P CA 0.837 63.881 63.100 -0.093 0.000 0.777 135 P CB 0.052 31.694 31.700 -0.097 0.000 0.794 136 L N -1.645 119.545 121.223 -0.056 0.000 2.509 136 L HA 0.151 4.491 4.340 0.000 0.000 0.222 136 L C 1.839 178.717 176.870 0.013 0.000 1.123 136 L CA 1.060 55.903 54.840 0.005 0.000 0.856 136 L CB -0.634 41.462 42.059 0.062 0.000 0.985 136 L HN -0.109 nan 8.230 nan 0.000 0.456 137 M N -0.531 119.060 119.600 -0.015 0.000 3.371 137 M HA 0.146 4.626 4.480 0.000 0.000 0.212 137 M C 1.082 177.374 176.300 -0.013 0.000 1.200 137 M CA -0.119 55.177 55.300 -0.006 0.000 1.211 137 M CB 0.247 32.839 32.600 -0.013 0.000 1.210 137 M HN 0.134 nan 8.290 nan 0.000 0.601 138 T N -3.191 111.359 114.554 -0.007 0.000 2.812 138 T HA -0.085 4.265 4.350 0.000 0.000 0.264 138 T C 1.547 176.242 174.700 -0.008 0.000 1.042 138 T CA 1.719 63.812 62.100 -0.011 0.000 1.140 138 T CB -0.692 68.172 68.868 -0.006 0.000 0.870 138 T HN 0.652 nan 8.240 nan 0.000 0.445 139 N N 1.325 120.023 118.700 -0.004 0.000 2.441 139 N HA 0.516 5.256 4.740 0.000 0.000 0.225 139 N C 1.008 176.516 175.510 -0.003 0.000 1.208 139 N CA 0.368 53.416 53.050 -0.003 0.000 0.847 139 N CB -1.066 37.420 38.487 -0.002 0.000 1.121 139 N HN 0.968 nan 8.380 nan 0.000 0.479 140 G N -2.047 106.750 108.800 -0.005 0.000 2.741 140 G HA2 0.425 4.385 3.960 0.000 0.000 0.222 140 G HA3 0.425 4.385 3.960 0.000 0.000 0.222 140 G C 0.442 175.347 174.900 0.009 0.000 1.364 140 G CA -0.063 45.035 45.100 -0.003 0.000 0.866 140 G HN 1.984 nan 8.290 nan 0.000 0.555 141 G N -2.348 106.461 108.800 0.014 0.000 2.332 141 G HA2 0.630 4.590 3.960 0.000 0.000 0.265 141 G HA3 0.630 4.590 3.960 0.000 0.000 0.265 141 G C -0.484 174.441 174.900 0.042 0.000 1.329 141 G CA 0.938 46.064 45.100 0.043 0.000 0.949 141 G HN 2.329 nan 8.290 nan 0.000 0.476 142 S N -0.716 115.036 115.700 0.088 0.000 2.614 142 S HA 0.710 5.180 4.470 0.000 0.000 0.275 142 S C -0.978 173.711 174.600 0.148 0.000 1.161 142 S CA -0.601 57.648 58.200 0.080 0.000 0.969 142 S CB 0.745 63.966 63.200 0.036 0.000 1.059 142 S HN 0.720 nan 8.310 nan 0.000 0.482 143 I N 4.431 125.081 120.570 0.133 0.000 2.433 143 I HA 0.574 4.744 4.170 0.000 0.000 0.292 143 I C -1.038 175.247 176.117 0.280 0.000 1.001 143 I CA -0.881 60.541 61.300 0.204 0.000 1.119 143 I CB 1.855 39.917 38.000 0.105 0.000 1.289 143 I HN 0.471 nan 8.210 nan 0.000 0.438 144 L N 5.935 127.354 121.223 0.327 0.000 2.408 144 L HA 0.691 5.031 4.340 0.000 0.000 0.268 144 L C -0.509 176.463 176.870 0.170 0.000 0.986 144 L CA 0.225 55.196 54.840 0.218 0.000 0.820 144 L CB 2.204 44.344 42.059 0.134 0.000 1.303 144 L HN 0.619 nan 8.230 nan 0.000 0.411 145 T N 3.837 118.341 114.554 -0.083 0.000 2.858 145 T HA 0.735 5.085 4.350 0.000 0.000 0.285 145 T C -1.257 173.383 174.700 -0.100 0.000 1.052 145 T CA -0.568 61.389 62.100 -0.238 0.000 1.009 145 T CB 0.944 69.241 68.868 -0.952 0.000 1.241 145 T HN 0.549 nan 8.240 nan 0.000 0.542 146 L N 1.904 123.095 121.223 -0.053 0.000 2.346 146 L HA 0.738 5.078 4.340 0.000 0.000 0.276 146 L C -0.020 176.869 176.870 0.032 0.000 1.006 146 L CA -0.667 54.176 54.840 0.005 0.000 0.817 146 L CB 2.021 44.099 42.059 0.032 0.000 1.272 146 L HN 0.607 nan 8.230 nan 0.000 0.421 147 S N 1.157 116.898 115.700 0.068 0.000 2.911 147 S HA 0.751 5.222 4.470 0.000 0.000 0.319 147 S C -1.936 172.810 174.600 0.244 0.000 1.154 147 S CA -0.339 57.942 58.200 0.136 0.000 0.857 147 S CB 1.765 65.014 63.200 0.081 0.000 1.279 147 S HN 0.456 nan 8.310 nan 0.000 0.593 148 Y N -0.090 120.266 120.300 0.093 0.000 2.592 148 Y HA 0.380 4.930 4.550 0.000 0.000 0.334 148 Y C -0.144 175.830 175.900 0.124 0.000 1.136 148 Y CA -0.818 57.326 58.100 0.074 0.000 1.042 148 Y CB 0.640 39.080 38.460 -0.033 0.000 1.325 148 Y HN 0.746 nan 8.280 nan 0.000 0.457 149 Y N 3.054 122.955 120.300 -0.665 0.000 2.365 149 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 149 Y C 1.964 177.647 175.900 -0.362 0.000 1.162 149 Y CA 2.285 60.136 58.100 -0.416 0.000 1.260 149 Y CB -0.461 37.767 38.460 -0.387 0.000 0.976 149 Y HN 0.856 nan 8.280 nan 0.000 0.548 150 G N -0.843 107.618 108.800 -0.566 0.000 2.535 150 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 150 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 150 G C 1.773 176.708 174.900 0.058 0.000 1.122 150 G CA 0.660 45.649 45.100 -0.186 0.000 0.769 150 G HN 0.546 nan 8.290 nan 0.000 0.549 151 A N 0.432 123.292 122.820 0.067 0.000 2.014 151 A HA 0.105 4.425 4.320 0.000 0.000 0.218 151 A C 2.111 179.679 177.584 -0.026 0.000 1.163 151 A CA 1.589 53.672 52.037 0.077 0.000 0.652 151 A CB -0.077 18.988 19.000 0.109 0.000 0.808 151 A HN 0.459 nan 8.150 nan 0.000 0.449 152 E N -1.160 118.950 120.200 -0.151 0.000 2.244 152 E HA 0.096 4.446 4.350 0.000 0.000 0.196 152 E C -0.141 176.286 176.600 -0.288 0.000 0.939 152 E CA 0.352 56.637 56.400 -0.192 0.000 0.884 152 E CB 0.326 29.910 29.700 -0.192 0.000 0.850 152 E HN 0.194 nan 8.360 nan 0.000 0.481 153 K N 0.908 121.028 120.400 -0.467 0.000 2.482 153 K HA 0.371 4.691 4.320 0.000 0.000 0.257 153 K C -0.723 175.733 176.600 -0.240 0.000 0.969 153 K CA -0.875 55.193 56.287 -0.365 0.000 0.842 153 K CB 2.558 34.762 32.500 -0.494 0.000 1.359 153 K HN -0.174 nan 8.250 nan 0.000 0.441 154 V N 2.098 121.931 119.914 -0.136 0.000 2.450 154 V HA 0.079 4.200 4.120 0.000 0.000 0.281 154 V C 0.049 176.112 176.094 -0.052 0.000 1.019 154 V CA -0.331 61.925 62.300 -0.074 0.000 1.062 154 V CB 0.644 32.431 31.823 -0.060 0.000 0.979 154 V HN 0.330 nan 8.190 nan 0.000 0.477 155 V N 8.388 128.302 119.914 0.001 0.000 2.417 155 V HA 0.390 4.510 4.120 0.000 0.000 0.291 155 V C -2.061 174.068 176.094 0.058 0.000 1.024 155 V CA -1.916 60.402 62.300 0.031 0.000 0.861 155 V CB 1.967 33.830 31.823 0.065 0.000 0.985 155 V HN 0.740 nan 8.190 nan 0.000 0.436 156 P HA 0.125 nan 4.420 nan 0.000 0.268 156 P C 0.092 177.367 177.300 -0.041 0.000 1.204 156 P CA 0.410 63.415 63.100 -0.159 0.000 0.768 156 P CB 0.107 31.662 31.700 -0.242 0.000 0.842 157 H N -0.303 118.835 119.070 0.113 0.000 2.921 157 H HA -0.228 4.328 4.556 0.000 0.000 0.281 157 H C 0.432 175.876 175.328 0.193 0.000 1.165 157 H CA 0.817 56.938 56.048 0.120 0.000 1.151 157 H CB -2.254 27.554 29.762 0.078 0.000 1.311 157 H HN 0.549 nan 8.280 nan 0.000 0.361 158 Y N 1.010 121.391 120.300 0.134 0.000 2.503 158 Y HA -0.059 4.491 4.550 0.000 0.000 0.278 158 Y C 1.414 177.385 175.900 0.119 0.000 1.111 158 Y CA 0.748 58.927 58.100 0.132 0.000 1.270 158 Y CB 0.422 38.992 38.460 0.184 0.000 1.063 158 Y HN 0.214 nan 8.280 nan 0.000 0.548 159 N N -0.265 118.534 118.700 0.164 0.000 1.104 159 N HA -0.372 4.368 4.740 0.000 0.000 0.137 159 N C 1.433 177.029 175.510 0.143 0.000 0.520 159 N CA 2.200 55.367 53.050 0.194 0.000 0.935 159 N CB -1.479 37.165 38.487 0.262 0.000 1.411 159 N HN 0.265 nan 8.380 nan 0.000 0.508 160 V N 1.111 121.156 119.914 0.218 0.000 2.759 160 V HA -0.093 4.027 4.120 0.000 0.000 0.256 160 V C 2.249 178.330 176.094 -0.021 0.000 1.080 160 V CA 1.495 63.932 62.300 0.229 0.000 1.101 160 V CB -0.341 31.638 31.823 0.260 0.000 0.698 160 V HN 0.328 nan 8.190 nan 0.000 0.477 161 M N -0.086 119.363 119.600 -0.252 0.000 2.296 161 M HA -0.045 4.435 4.480 0.000 0.000 0.265 161 M C 2.197 178.306 176.300 -0.318 0.000 1.064 161 M CA 1.669 56.689 55.300 -0.467 0.000 1.109 161 M CB -1.646 30.368 32.600 -0.977 0.000 1.396 161 M HN 0.481 nan 8.290 nan 0.000 0.430 162 G N -0.385 108.323 108.800 -0.153 0.000 2.402 162 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 162 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 162 G C 1.607 176.562 174.900 0.092 0.000 1.162 162 G CA 0.712 45.950 45.100 0.230 0.000 0.777 162 G HN 0.345 nan 8.290 nan 0.000 0.539 163 V N 0.546 120.470 119.914 0.017 0.000 2.358 163 V HA -0.198 3.922 4.120 0.000 0.000 0.246 163 V C 3.026 179.156 176.094 0.059 0.000 1.047 163 V CA 1.695 64.021 62.300 0.044 0.000 1.035 163 V CB -0.667 31.221 31.823 0.108 0.000 0.658 163 V HN 0.491 nan 8.190 nan 0.000 0.452 164 C N -0.237 119.076 119.300 0.022 0.000 2.429 164 C HA -0.095 4.365 4.460 0.000 0.000 0.277 164 C C 2.772 177.796 174.990 0.058 0.000 1.262 164 C CA 0.571 59.593 59.018 0.006 0.000 1.733 164 C CB -0.895 26.827 27.740 -0.030 0.000 2.010 164 C HN 0.462 nan 8.230 nan 0.000 0.483 165 K N 1.263 121.720 120.400 0.095 0.000 2.155 165 K HA 0.043 4.363 4.320 0.000 0.000 0.203 165 K C 2.210 178.876 176.600 0.110 0.000 1.052 165 K CA 1.380 57.747 56.287 0.134 0.000 0.948 165 K CB -0.758 31.889 32.500 0.244 0.000 0.728 165 K HN 0.488 nan 8.250 nan 0.000 0.448 166 A N 1.672 124.551 122.820 0.099 0.000 1.902 166 A HA -0.120 4.201 4.320 0.000 0.000 0.217 166 A C 2.432 180.066 177.584 0.084 0.000 1.181 166 A CA 2.129 54.213 52.037 0.080 0.000 0.623 166 A CB -0.618 18.419 19.000 0.061 0.000 0.818 166 A HN 0.285 nan 8.150 nan 0.000 0.443 167 A N -0.573 122.297 122.820 0.083 0.000 1.902 167 A HA -0.059 4.261 4.320 0.000 0.000 0.217 167 A C 2.144 179.787 177.584 0.099 0.000 1.181 167 A CA 1.777 53.867 52.037 0.087 0.000 0.623 167 A CB -0.656 18.390 19.000 0.076 0.000 0.818 167 A HN 0.675 nan 8.150 nan 0.000 0.443 168 L N 0.181 121.458 121.223 0.091 0.000 2.046 168 L HA -0.170 4.170 4.340 0.000 0.000 0.208 168 L C 2.218 179.139 176.870 0.084 0.000 1.077 168 L CA 2.427 57.318 54.840 0.084 0.000 0.747 168 L CB -0.649 41.437 42.059 0.044 0.000 0.896 168 L HN 0.530 nan 8.230 nan 0.000 0.432 169 E N -0.649 119.596 120.200 0.075 0.000 2.110 169 E HA -0.211 4.139 4.350 0.000 0.000 0.193 169 E C 2.135 178.800 176.600 0.108 0.000 0.988 169 E CA 1.048 57.491 56.400 0.072 0.000 0.804 169 E CB -0.266 29.469 29.700 0.059 0.000 0.745 169 E HN 0.665 nan 8.360 nan 0.000 0.458 170 A N 1.462 124.362 122.820 0.134 0.000 1.898 170 A HA -0.189 4.131 4.320 0.000 0.000 0.216 170 A C 2.341 180.089 177.584 0.273 0.000 1.181 170 A CA 1.767 53.922 52.037 0.197 0.000 0.620 170 A CB -0.651 18.462 19.000 0.188 0.000 0.819 170 A HN 0.327 nan 8.150 nan 0.000 0.442 171 S N -0.151 115.678 115.700 0.214 0.000 2.383 171 S HA -0.149 4.321 4.470 0.000 0.000 0.229 171 S C 1.760 176.513 174.600 0.255 0.000 1.030 171 S CA 1.551 59.889 58.200 0.230 0.000 1.002 171 S CB -0.991 62.326 63.200 0.194 0.000 0.829 171 S HN 0.258 nan 8.310 nan 0.000 0.467 172 V N 2.279 122.335 119.914 0.236 0.000 2.332 172 V HA -0.214 3.906 4.120 0.000 0.000 0.248 172 V C 2.726 178.909 176.094 0.149 0.000 1.055 172 V CA 2.307 64.743 62.300 0.226 0.000 1.038 172 V CB -0.705 31.213 31.823 0.158 0.000 0.651 172 V HN 0.568 nan 8.190 nan 0.000 0.450 173 K N -1.310 119.165 120.400 0.125 0.000 2.031 173 K HA -0.136 4.184 4.320 0.000 0.000 0.205 173 K C 2.158 178.739 176.600 -0.031 0.000 1.049 173 K CA 1.671 57.971 56.287 0.022 0.000 0.939 173 K CB -0.337 32.146 32.500 -0.027 0.000 0.717 173 K HN 0.444 nan 8.250 nan 0.000 0.438 174 Y N 1.404 121.728 120.300 0.040 0.000 2.200 174 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 174 Y C 2.115 178.019 175.900 0.007 0.000 1.137 174 Y CA 1.043 59.158 58.100 0.025 0.000 1.163 174 Y CB -0.291 38.187 38.460 0.030 0.000 0.988 174 Y HN -0.051 nan 8.280 nan 0.000 0.518 175 L N -0.926 120.386 121.223 0.150 0.000 2.046 175 L HA -0.262 4.078 4.340 0.000 0.000 0.208 175 L C 2.682 179.560 176.870 0.014 0.000 1.077 175 L CA 1.087 55.953 54.840 0.043 0.000 0.747 175 L CB -0.863 41.193 42.059 -0.006 0.000 0.896 175 L HN 0.230 nan 8.230 nan 0.000 0.432 176 A N -0.287 122.548 122.820 0.026 0.000 1.908 176 A HA -0.170 4.150 4.320 0.000 0.000 0.218 176 A C 2.342 179.918 177.584 -0.014 0.000 1.181 176 A CA 1.976 54.015 52.037 0.005 0.000 0.627 176 A CB -0.848 18.156 19.000 0.007 0.000 0.818 176 A HN 0.205 nan 8.150 nan 0.000 0.445 177 V N 0.521 120.420 119.914 -0.024 0.000 2.295 177 V HA -0.237 3.883 4.120 0.000 0.000 0.246 177 V C 2.209 178.295 176.094 -0.014 0.000 1.049 177 V CA 2.296 64.578 62.300 -0.030 0.000 1.024 177 V CB -0.795 30.994 31.823 -0.056 0.000 0.648 177 V HN 0.502 nan 8.190 nan 0.000 0.447 178 D N 0.161 120.560 120.400 -0.002 0.000 2.097 178 D HA -0.087 4.553 4.640 0.000 0.000 0.195 178 D C 2.022 178.304 176.300 -0.029 0.000 0.989 178 D CA 1.308 55.302 54.000 -0.010 0.000 0.827 178 D CB -0.144 40.651 40.800 -0.008 0.000 0.966 178 D HN 0.347 nan 8.370 nan 0.000 0.456 179 L N 0.098 121.299 121.223 -0.037 0.000 2.446 179 L HA 0.157 4.497 4.340 0.000 0.000 0.219 179 L C 2.378 179.228 176.870 -0.034 0.000 1.116 179 L CA 0.430 55.241 54.840 -0.048 0.000 0.844 179 L CB -0.296 41.723 42.059 -0.068 0.000 0.970 179 L HN 0.014 nan 8.230 nan 0.000 0.457 180 G N 0.443 109.228 108.800 -0.025 0.000 2.448 180 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 180 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 180 G C 1.625 176.513 174.900 -0.019 0.000 1.127 180 G CA 0.283 45.371 45.100 -0.020 0.000 0.766 180 G HN 0.297 nan 8.290 nan 0.000 0.552 181 K N -0.153 120.235 120.400 -0.021 0.000 2.211 181 K HA -0.102 4.219 4.320 0.000 0.000 0.204 181 K C 2.069 178.657 176.600 -0.020 0.000 1.047 181 K CA 1.065 57.341 56.287 -0.019 0.000 0.935 181 K CB -0.035 32.453 32.500 -0.020 0.000 0.728 181 K HN 0.360 nan 8.250 nan 0.000 0.452 182 Q N 0.084 119.869 119.800 -0.025 0.000 2.204 182 Q HA 0.046 4.386 4.340 0.000 0.000 0.209 182 Q C -0.594 175.395 176.000 -0.020 0.000 0.861 182 Q CA -0.132 55.657 55.803 -0.024 0.000 0.971 182 Q CB 0.910 29.629 28.738 -0.032 0.000 1.095 182 Q HN 0.107 nan 8.270 nan 0.000 0.486 183 Q N -0.671 119.119 119.800 -0.018 0.000 2.494 183 Q HA -0.209 4.131 4.340 0.000 0.000 0.272 183 Q C -0.680 175.311 176.000 -0.014 0.000 1.145 183 Q CA 1.017 56.811 55.803 -0.015 0.000 0.943 183 Q CB -2.194 26.537 28.738 -0.012 0.000 1.338 183 Q HN 0.492 nan 8.270 nan 0.000 0.492 184 I N 1.467 122.027 120.570 -0.018 0.000 2.315 184 I HA 0.231 4.401 4.170 0.000 0.000 0.291 184 I C 0.756 176.866 176.117 -0.011 0.000 1.006 184 I CA -0.508 60.783 61.300 -0.014 0.000 1.265 184 I CB 0.905 38.889 38.000 -0.027 0.000 1.387 184 I HN -0.132 nan 8.210 nan 0.000 0.475 185 R N 4.607 125.104 120.500 -0.005 0.000 2.490 185 R HA 0.621 4.961 4.340 0.000 0.000 0.278 185 R C -1.021 175.295 176.300 0.027 0.000 1.069 185 R CA -0.424 55.675 56.100 -0.000 0.000 1.080 185 R CB 1.105 31.392 30.300 -0.022 0.000 1.030 185 R HN 0.358 nan 8.270 nan 0.000 0.491 186 V N 3.066 123.007 119.914 0.045 0.000 2.525 186 V HA 0.476 4.596 4.120 0.000 0.000 0.299 186 V C -0.619 175.543 176.094 0.114 0.000 1.034 186 V CA -0.877 61.487 62.300 0.107 0.000 0.863 186 V CB 1.560 33.442 31.823 0.098 0.000 0.999 186 V HN 0.782 nan 8.190 nan 0.000 0.423 187 N N 2.040 120.820 118.700 0.133 0.000 2.732 187 N HA 0.851 5.591 4.740 0.000 0.000 0.259 187 N C -0.900 174.640 175.510 0.051 0.000 1.402 187 N CA -0.462 52.633 53.050 0.075 0.000 0.829 187 N CB 2.807 41.317 38.487 0.038 0.000 1.495 187 N HN 0.779 nan 8.380 nan 0.000 0.511 188 A N 0.534 123.357 122.820 0.004 0.000 2.413 188 A HA 0.765 5.085 4.320 0.000 0.000 0.307 188 A C -0.894 176.671 177.584 -0.033 0.000 1.087 188 A CA -0.555 51.461 52.037 -0.036 0.000 0.750 188 A CB 0.981 19.945 19.000 -0.061 0.000 1.296 188 A HN 0.569 nan 8.150 nan 0.000 0.423 189 I N 1.424 121.981 120.570 -0.022 0.000 2.339 189 I HA 0.288 4.459 4.170 0.000 0.000 0.290 189 I C 0.462 176.571 176.117 -0.014 0.000 0.994 189 I CA -0.249 61.040 61.300 -0.018 0.000 1.191 189 I CB 1.978 39.988 38.000 0.016 0.000 1.343 189 I HN 0.545 nan 8.210 nan 0.000 0.458 190 S N 6.139 121.801 115.700 -0.063 0.000 2.415 190 S HA 0.629 5.099 4.470 0.000 0.000 0.313 190 S C -0.081 174.573 174.600 0.090 0.000 1.067 190 S CA -0.582 57.619 58.200 0.001 0.000 1.099 190 S CB 0.154 63.281 63.200 -0.122 0.000 0.991 190 S HN 0.639 nan 8.310 nan 0.000 0.491 191 A N 4.213 127.125 122.820 0.153 0.000 2.306 191 A HA 0.762 5.082 4.320 0.000 0.000 0.314 191 A C 0.811 178.537 177.584 0.237 0.000 1.164 191 A CA -0.355 51.778 52.037 0.160 0.000 0.822 191 A CB 0.489 19.568 19.000 0.132 0.000 1.130 191 A HN 0.929 nan 8.150 nan 0.000 0.496 192 G N 1.461 110.366 108.800 0.176 0.000 2.636 192 G HA2 0.485 4.446 3.960 0.000 0.000 0.246 192 G HA3 0.485 4.446 3.960 0.000 0.000 0.246 192 G C -2.347 172.661 174.900 0.180 0.000 1.216 192 G CA -1.032 44.169 45.100 0.168 0.000 0.854 192 G HN 0.601 nan 8.290 nan 0.000 0.572 193 P HA 0.196 nan 4.420 nan 0.000 0.268 193 P C -0.088 177.289 177.300 0.128 0.000 1.205 193 P CA -0.000 63.193 63.100 0.155 0.000 0.771 193 P CB 1.206 32.912 31.700 0.009 0.000 0.858 194 V N -1.347 118.719 119.914 0.254 0.000 2.628 194 V HA 0.912 5.032 4.120 0.000 0.000 0.306 194 V C 0.224 176.481 176.094 0.271 0.000 1.045 194 V CA -1.021 61.392 62.300 0.189 0.000 0.905 194 V CB 1.179 33.093 31.823 0.151 0.000 0.997 194 V HN 0.748 nan 8.190 nan 0.000 0.436 204 D N 1.390 121.884 120.400 0.158 0.000 2.123 204 D HA -0.005 4.635 4.640 0.000 0.000 0.196 204 D C 1.645 178.111 176.300 0.275 0.000 0.992 204 D CA 1.696 55.804 54.000 0.180 0.000 0.833 204 D CB -0.854 40.021 40.800 0.125 0.000 0.954 204 D HN 0.397 nan 8.370 nan 0.000 0.455 205 F N 0.291 120.312 119.950 0.119 0.000 2.146 205 F HA -0.052 4.475 4.527 0.000 0.000 0.298 205 F C 2.317 178.191 175.800 0.124 0.000 1.096 205 F CA 1.962 60.022 58.000 0.099 0.000 1.275 205 F CB -0.485 38.550 39.000 0.059 0.000 1.008 205 F HN 0.396 nan 8.300 nan 0.000 0.480 206 H N -1.418 117.682 119.070 0.051 0.000 2.352 206 H HA -0.285 4.272 4.556 0.000 0.000 0.299 206 H C 2.226 177.520 175.328 -0.056 0.000 1.097 206 H CA 2.250 58.270 56.048 -0.047 0.000 1.311 206 H CB -0.755 29.034 29.762 0.046 0.000 1.377 206 H HN 0.443 nan 8.280 nan 0.000 0.504 207 Y N 1.101 121.346 120.300 -0.091 0.000 2.145 207 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 207 Y C 2.571 178.392 175.900 -0.131 0.000 1.145 207 Y CA 1.599 59.640 58.100 -0.097 0.000 1.148 207 Y CB -0.315 38.163 38.460 0.030 0.000 0.981 207 Y HN 0.127 nan 8.280 nan 0.000 0.507 208 I N -0.309 120.224 120.570 -0.063 0.000 2.252 208 I HA -0.243 3.927 4.170 0.000 0.000 0.245 208 I C 2.312 178.229 176.117 -0.333 0.000 1.102 208 I CA 1.074 62.276 61.300 -0.163 0.000 1.385 208 I CB -1.265 36.707 38.000 -0.046 0.000 1.064 208 I HN 0.354 nan 8.210 nan 0.000 0.414 209 L N 0.851 121.760 121.223 -0.524 0.000 2.017 209 L HA -0.184 4.156 4.340 0.000 0.000 0.208 209 L C 2.552 179.145 176.870 -0.462 0.000 1.073 209 L CA 2.066 56.585 54.840 -0.535 0.000 0.745 209 L CB -0.949 40.709 42.059 -0.667 0.000 0.894 209 L HN 0.165 nan 8.230 nan 0.000 0.432 210 T N -1.274 112.934 114.554 -0.577 0.000 2.746 210 T HA -0.254 4.097 4.350 0.000 0.000 0.267 210 T C 1.540 175.805 174.700 -0.725 0.000 1.039 210 T CA 1.503 63.164 62.100 -0.732 0.000 1.142 210 T CB -0.549 67.825 68.868 -0.822 0.000 0.866 210 T HN 0.526 nan 8.240 nan 0.000 0.444 211 W N 2.682 123.569 121.300 -0.688 0.000 2.358 211 W HA -0.115 4.545 4.660 0.000 0.000 0.303 211 W C 1.959 178.287 176.519 -0.318 0.000 1.208 211 W CA 1.068 58.122 57.345 -0.484 0.000 1.274 211 W CB -0.557 28.593 29.460 -0.518 0.000 1.138 211 W HN 0.303 nan 8.180 nan 0.000 0.515 212 N N 0.849 119.448 118.700 -0.168 0.000 2.166 212 N HA -0.218 4.523 4.740 0.000 0.000 0.186 212 N C 1.699 177.123 175.510 -0.144 0.000 1.019 212 N CA 1.868 54.777 53.050 -0.234 0.000 0.856 212 N CB -0.369 37.928 38.487 -0.316 0.000 0.993 212 N HN 0.125 nan 8.380 nan 0.000 0.426 213 K N 0.531 120.801 120.400 -0.216 0.000 2.057 213 K HA -0.134 4.186 4.320 0.000 0.000 0.207 213 K C 1.632 178.224 176.600 -0.013 0.000 1.049 213 K CA 1.262 57.465 56.287 -0.140 0.000 0.931 213 K CB -0.209 32.162 32.500 -0.215 0.000 0.714 213 K HN 0.109 nan 8.250 nan 0.000 0.440 214 Y N 0.598 120.775 120.300 -0.205 0.000 2.337 214 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 214 Y C 1.564 177.325 175.900 -0.231 0.000 1.123 214 Y CA 0.757 58.713 58.100 -0.239 0.000 1.201 214 Y CB -0.112 38.137 38.460 -0.353 0.000 1.011 214 Y HN 0.237 nan 8.280 nan 0.000 0.545 215 N N -0.983 117.683 118.700 -0.056 0.000 2.250 215 N HA 0.040 4.780 4.740 0.000 0.000 0.190 215 N C 0.116 175.657 175.510 0.051 0.000 1.116 215 N CA 0.153 53.173 53.050 -0.049 0.000 0.881 215 N CB 0.401 38.830 38.487 -0.097 0.000 1.006 215 N HN -0.021 nan 8.380 nan 0.000 0.491 216 S N 1.919 117.681 115.700 0.103 0.000 2.576 216 S HA 0.149 4.620 4.470 0.000 0.000 0.276 216 S C -1.381 173.220 174.600 0.001 0.000 1.339 216 S CA -0.906 57.351 58.200 0.095 0.000 1.039 216 S CB 1.655 64.916 63.200 0.101 0.000 0.902 216 S HN 0.036 nan 8.310 nan 0.000 0.516 217 P HA -0.080 nan 4.420 nan 0.000 0.216 217 P C 0.889 178.172 177.300 -0.029 0.000 1.150 217 P CA 1.164 64.233 63.100 -0.051 0.000 0.843 217 P CB 0.077 31.733 31.700 -0.073 0.000 0.787 218 L N -1.865 119.350 121.223 -0.012 0.000 2.554 218 L HA 0.119 4.460 4.340 0.000 0.000 0.226 218 L C 0.585 177.453 176.870 -0.003 0.000 1.137 218 L CA 0.174 55.010 54.840 -0.006 0.000 0.863 218 L CB -0.477 41.584 42.059 0.003 0.000 0.985 218 L HN -0.031 nan 8.230 nan 0.000 0.451 219 R N 1.121 121.620 120.500 -0.002 0.000 3.525 219 R HA -0.190 4.150 4.340 0.000 0.000 0.276 219 R C -0.150 176.155 176.300 0.008 0.000 1.116 219 R CA 0.665 56.767 56.100 0.004 0.000 0.745 219 R CB -1.856 28.442 30.300 -0.005 0.000 1.185 219 R HN 0.581 nan 8.270 nan 0.000 0.454 220 R N -1.311 119.191 120.500 0.003 0.000 2.752 220 R HA 0.453 4.793 4.340 0.000 0.000 0.271 220 R C -1.237 175.054 176.300 -0.014 0.000 1.026 220 R CA -1.080 55.018 56.100 -0.003 0.000 0.901 220 R CB 0.941 31.244 30.300 0.004 0.000 1.243 220 R HN -0.009 nan 8.270 nan 0.000 0.463 221 N N -0.286 118.400 118.700 -0.023 0.000 2.515 221 N HA 0.222 4.962 4.740 0.000 0.000 0.279 221 N C -0.871 174.644 175.510 0.009 0.000 1.164 221 N CA -0.419 52.616 53.050 -0.025 0.000 0.982 221 N CB 1.441 39.901 38.487 -0.045 0.000 1.170 221 N HN 0.453 nan 8.380 nan 0.000 0.474 222 T N 0.928 115.495 114.554 0.023 0.000 2.946 222 T HA 0.098 4.448 4.350 0.000 0.000 0.311 222 T C 0.520 175.253 174.700 0.054 0.000 1.063 222 T CA 0.064 62.192 62.100 0.046 0.000 1.139 222 T CB 0.030 68.937 68.868 0.066 0.000 0.994 222 T HN 0.616 nan 8.240 nan 0.000 0.547 223 T N 0.438 115.025 114.554 0.055 0.000 2.940 223 T HA 0.517 4.867 4.350 0.000 0.000 0.288 223 T C 1.512 176.254 174.700 0.070 0.000 1.045 223 T CA -1.133 61.004 62.100 0.063 0.000 1.018 223 T CB 0.872 69.771 68.868 0.052 0.000 1.151 223 T HN 0.355 nan 8.240 nan 0.000 0.529 224 L N 0.108 121.381 121.223 0.084 0.000 2.131 224 L HA -0.042 4.298 4.340 0.000 0.000 0.210 224 L C 2.452 179.353 176.870 0.051 0.000 1.092 224 L CA 1.809 56.701 54.840 0.085 0.000 0.759 224 L CB -0.624 41.515 42.059 0.133 0.000 0.903 224 L HN 0.835 nan 8.230 nan 0.000 0.435 225 D N -0.028 120.399 120.400 0.044 0.000 2.144 225 D HA -0.204 4.436 4.640 0.000 0.000 0.200 225 D C 1.725 178.037 176.300 0.020 0.000 0.978 225 D CA 1.117 55.131 54.000 0.023 0.000 0.833 225 D CB 0.165 40.980 40.800 0.025 0.000 0.961 225 D HN 0.187 nan 8.370 nan 0.000 0.470 226 D N -0.379 120.040 120.400 0.031 0.000 2.092 226 D HA -0.131 4.509 4.640 0.000 0.000 0.193 226 D C 2.271 178.590 176.300 0.032 0.000 0.994 226 D CA 0.847 54.866 54.000 0.031 0.000 0.828 226 D CB -0.404 40.420 40.800 0.040 0.000 0.963 226 D HN 0.158 nan 8.370 nan 0.000 0.450 227 V N 0.954 120.891 119.914 0.038 0.000 2.407 227 V HA -0.140 3.980 4.120 0.000 0.000 0.248 227 V C 2.526 178.631 176.094 0.018 0.000 1.055 227 V CA 1.934 64.257 62.300 0.037 0.000 1.049 227 V CB -0.955 30.898 31.823 0.050 0.000 0.662 227 V HN 0.240 nan 8.190 nan 0.000 0.455 228 G N 0.157 108.959 108.800 0.003 0.000 2.418 228 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 228 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 228 G C 1.635 176.522 174.900 -0.021 0.000 1.158 228 G CA 0.938 46.022 45.100 -0.027 0.000 0.771 228 G HN 0.574 nan 8.290 nan 0.000 0.545 229 G N 1.118 109.916 108.800 -0.003 0.000 2.446 229 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 229 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 229 G C 2.050 176.971 174.900 0.034 0.000 1.168 229 G CA 1.562 46.667 45.100 0.008 0.000 0.771 229 G HN 0.649 nan 8.290 nan 0.000 0.551 230 A N 0.996 123.841 122.820 0.043 0.000 1.930 230 A HA 0.331 4.651 4.320 0.000 0.000 0.217 230 A C 2.777 180.407 177.584 0.076 0.000 1.175 230 A CA 2.096 54.182 52.037 0.081 0.000 0.627 230 A CB -0.639 18.399 19.000 0.064 0.000 0.815 230 A HN 0.751 nan 8.150 nan 0.000 0.443 231 A N -0.256 122.575 122.820 0.019 0.000 1.930 231 A HA 0.013 4.333 4.320 0.000 0.000 0.217 231 A C 2.134 179.675 177.584 -0.073 0.000 1.175 231 A CA 1.334 53.355 52.037 -0.027 0.000 0.627 231 A CB -0.554 18.421 19.000 -0.042 0.000 0.815 231 A HN 0.458 nan 8.150 nan 0.000 0.443 232 L N -1.789 119.400 121.223 -0.056 0.000 2.042 232 L HA -0.228 4.112 4.340 0.000 0.000 0.210 232 L C 2.574 179.427 176.870 -0.028 0.000 1.076 232 L CA 1.889 56.686 54.840 -0.073 0.000 0.749 232 L CB -0.694 41.337 42.059 -0.046 0.000 0.893 232 L HN 0.611 nan 8.230 nan 0.000 0.432 233 Y N 0.879 121.143 120.300 -0.061 0.000 2.053 233 Y HA -0.303 4.247 4.550 0.000 0.000 0.277 233 Y C 2.278 178.151 175.900 -0.045 0.000 1.159 233 Y CA 1.797 59.870 58.100 -0.044 0.000 1.125 233 Y CB -0.528 37.916 38.460 -0.028 0.000 0.969 233 Y HN -0.005 nan 8.280 nan 0.000 0.492 234 L N -0.568 120.490 121.223 -0.276 0.000 2.156 234 L HA -0.166 4.174 4.340 0.000 0.000 0.208 234 L C 2.235 178.943 176.870 -0.270 0.000 1.095 234 L CA 0.944 55.556 54.840 -0.380 0.000 0.770 234 L CB -0.362 41.613 42.059 -0.140 0.000 0.914 234 L HN 0.292 nan 8.230 nan 0.000 0.439 235 L N -1.424 119.668 121.223 -0.219 0.000 2.477 235 L HA 0.083 4.423 4.340 0.000 0.000 0.220 235 L C 1.584 178.325 176.870 -0.214 0.000 1.106 235 L CA -0.148 54.556 54.840 -0.226 0.000 0.851 235 L CB -0.091 41.727 42.059 -0.402 0.000 0.994 235 L HN 0.252 nan 8.230 nan 0.000 0.462 236 S N -1.526 114.056 115.700 -0.196 0.000 2.671 236 S HA 0.125 4.595 4.470 0.000 0.000 0.272 236 S C 0.696 175.227 174.600 -0.115 0.000 1.174 236 S CA -0.598 57.521 58.200 -0.136 0.000 1.004 236 S CB 0.862 64.001 63.200 -0.101 0.000 1.077 236 S HN 0.027 nan 8.310 nan 0.000 0.553 237 D N 0.365 120.724 120.400 -0.069 0.000 2.310 237 D HA 0.031 4.671 4.640 0.000 0.000 0.212 237 D C 1.730 178.004 176.300 -0.044 0.000 0.965 237 D CA 0.517 54.486 54.000 -0.052 0.000 0.879 237 D CB -0.467 40.318 40.800 -0.026 0.000 0.921 237 D HN 0.442 nan 8.370 nan 0.000 0.510 238 L N 0.031 121.238 121.223 -0.027 0.000 2.127 238 L HA -0.082 4.258 4.340 0.000 0.000 0.211 238 L C 2.132 179.004 176.870 0.004 0.000 1.089 238 L CA 1.348 56.231 54.840 0.071 0.000 0.757 238 L CB -0.374 41.808 42.059 0.204 0.000 0.899 238 L HN 0.080 nan 8.230 nan 0.000 0.434 239 G N -1.218 107.361 108.800 -0.369 0.000 3.371 239 G HA2 0.032 3.992 3.960 0.000 0.000 0.248 239 G HA3 0.032 3.992 3.960 0.000 0.000 0.248 239 G C 1.403 176.114 174.900 -0.313 0.000 1.161 239 G CA -0.404 44.232 45.100 -0.772 0.000 0.796 239 G HN 0.182 nan 8.290 nan 0.000 0.539 240 R N -0.006 120.409 120.500 -0.142 0.000 2.170 240 R HA -0.087 4.253 4.340 0.000 0.000 0.242 240 R C 2.362 178.639 176.300 -0.039 0.000 1.145 240 R CA 1.202 57.259 56.100 -0.072 0.000 0.984 240 R CB 0.014 30.293 30.300 -0.035 0.000 0.869 240 R HN 0.312 nan 8.270 nan 0.000 0.455 241 G N -0.863 107.931 108.800 -0.009 0.000 3.088 241 G HA2 0.008 3.968 3.960 0.000 0.000 0.217 241 G HA3 0.008 3.968 3.960 0.000 0.000 0.217 241 G C -0.117 174.803 174.900 0.034 0.000 1.159 241 G CA -0.083 45.030 45.100 0.021 0.000 0.760 241 G HN 0.070 nan 8.290 nan 0.000 0.550 242 T N 0.415 114.979 114.554 0.017 0.000 2.770 242 T HA 0.603 4.953 4.350 0.000 0.000 0.283 242 T C -0.711 173.989 174.700 0.001 0.000 0.988 242 T CA -0.160 61.965 62.100 0.042 0.000 0.957 242 T CB 2.112 71.051 68.868 0.119 0.000 0.930 242 T HN 0.020 nan 8.240 nan 0.000 0.443 243 T N 0.992 115.555 114.554 0.015 0.000 2.889 243 T HA 0.555 4.905 4.350 0.000 0.000 0.315 243 T C 0.796 175.508 174.700 0.019 0.000 1.291 243 T CA 0.655 62.762 62.100 0.011 0.000 1.028 243 T CB 1.017 69.887 68.868 0.002 0.000 1.235 243 T HN 0.995 nan 8.240 nan 0.000 0.491 244 G N 2.131 110.947 108.800 0.028 0.000 2.148 244 G HA2 -0.184 3.777 3.960 0.000 0.000 0.254 244 G HA3 -0.184 3.777 3.960 0.000 0.000 0.254 244 G C -0.089 174.828 174.900 0.028 0.000 0.981 244 G CA 0.806 45.923 45.100 0.028 0.000 0.670 244 G HN 0.866 nan 8.290 nan 0.000 0.528 245 E N 0.426 120.643 120.200 0.030 0.000 2.242 245 E HA 0.689 5.039 4.350 0.000 0.000 0.275 245 E C -0.086 176.514 176.600 -0.001 0.000 1.002 245 E CA -0.231 56.182 56.400 0.021 0.000 0.841 245 E CB 0.924 30.648 29.700 0.039 0.000 1.109 245 E HN 0.041 nan 8.360 nan 0.000 0.394 246 T N 3.324 117.853 114.554 -0.041 0.000 2.788 246 T HA 0.382 4.732 4.350 0.000 0.000 0.296 246 T C -0.886 173.684 174.700 -0.217 0.000 1.009 246 T CA -0.577 61.452 62.100 -0.119 0.000 0.949 246 T CB 0.628 69.413 68.868 -0.139 0.000 0.946 246 T HN 0.248 nan 8.240 nan 0.000 0.453 247 V N 4.714 124.529 119.914 -0.166 0.000 2.407 247 V HA 0.263 4.383 4.120 0.000 0.000 0.278 247 V C -0.035 175.922 176.094 -0.228 0.000 1.037 247 V CA -0.855 61.363 62.300 -0.137 0.000 0.900 247 V CB 0.476 32.296 31.823 -0.004 0.000 0.983 247 V HN 0.855 nan 8.190 nan 0.000 0.459 248 H N 2.914 121.898 119.070 -0.143 0.000 2.742 248 H HA 0.433 4.989 4.556 0.000 0.000 0.302 248 H C -0.194 175.089 175.328 -0.076 0.000 1.069 248 H CA -0.194 55.745 56.048 -0.181 0.000 1.446 248 H CB 1.074 30.509 29.762 -0.544 0.000 1.462 248 H HN 0.400 nan 8.280 nan 0.000 0.499 249 V N 4.178 124.144 119.914 0.088 0.000 2.313 249 V HA 0.113 4.233 4.120 0.000 0.000 0.262 249 V C -0.278 175.878 176.094 0.103 0.000 1.011 249 V CA -0.463 61.886 62.300 0.082 0.000 0.858 249 V CB 0.370 32.228 31.823 0.059 0.000 1.104 249 V HN 0.954 nan 8.190 nan 0.000 0.456 250 D N -0.160 120.314 120.400 0.123 0.000 2.651 250 D HA 0.055 4.695 4.640 0.000 0.000 0.280 250 D C 0.562 176.930 176.300 0.113 0.000 1.496 250 D CA -0.241 53.834 54.000 0.124 0.000 0.792 250 D CB -0.308 40.582 40.800 0.150 0.000 1.144 250 D HN 0.306 nan 8.370 nan 0.000 0.470 251 C N 0.590 119.945 119.300 0.091 0.000 4.331 251 C HA 0.077 4.537 4.460 0.000 0.000 0.293 251 C C 1.905 176.929 174.990 0.057 0.000 1.436 251 C CA 1.136 60.192 59.018 0.063 0.000 1.993 251 C CB -2.008 25.759 27.740 0.045 0.000 1.266 251 C HN 1.099 nan 8.230 nan 0.000 0.795 252 G N -2.190 106.664 108.800 0.090 0.000 2.175 252 G HA2 -0.407 3.553 3.960 0.000 0.000 0.244 252 G HA3 -0.407 3.553 3.960 0.000 0.000 0.244 252 G C 0.360 175.162 174.900 -0.163 0.000 0.982 252 G CA 0.559 45.644 45.100 -0.025 0.000 0.641 252 G HN 0.951 nan 8.290 nan 0.000 0.527 253 Y N 1.775 121.985 120.300 -0.150 0.000 2.193 253 Y HA -0.226 4.324 4.550 0.000 0.000 0.285 253 Y C 2.677 178.305 175.900 -0.454 0.000 1.166 253 Y CA 2.839 60.794 58.100 -0.242 0.000 1.181 253 Y CB -0.453 37.896 38.460 -0.186 0.000 0.976 253 Y HN 0.754 nan 8.280 nan 0.000 0.520 254 H N -1.751 116.961 119.070 -0.596 0.000 2.492 254 H HA -0.120 4.437 4.556 0.000 0.000 0.296 254 H C 1.907 176.919 175.328 -0.526 0.000 1.095 254 H CA 1.606 57.111 56.048 -0.904 0.000 1.281 254 H CB -1.130 28.063 29.762 -0.949 0.000 1.374 254 H HN 0.269 nan 8.280 nan 0.000 0.545 255 V N -1.043 118.296 119.914 -0.957 0.000 3.306 255 V HA 0.138 4.258 4.120 0.000 0.000 0.264 255 V C 0.796 176.660 176.094 -0.384 0.000 1.149 255 V CA -0.047 61.893 62.300 -0.600 0.000 1.143 255 V CB -0.447 31.050 31.823 -0.543 0.000 0.767 255 V HN 0.208 nan 8.190 nan 0.000 0.476 256 V N 2.214 121.851 119.914 -0.462 0.000 2.508 256 V HA 0.552 4.672 4.120 0.000 0.000 0.281 256 V C 1.625 177.576 176.094 -0.239 0.000 1.041 256 V CA 0.877 62.961 62.300 -0.359 0.000 1.016 256 V CB 0.576 32.098 31.823 -0.503 0.000 0.984 256 V HN 0.443 nan 8.190 nan 0.000 0.478 257 G N 4.254 112.974 108.800 -0.132 0.000 2.986 257 G HA2 0.316 4.276 3.960 0.000 0.000 0.213 257 G HA3 0.316 4.276 3.960 0.000 0.000 0.213 257 G C 0.108 175.000 174.900 -0.014 0.000 1.156 257 G CA 0.019 45.084 45.100 -0.058 0.000 0.763 257 G HN 0.559 nan 8.290 nan 0.000 0.547 258 M N -0.105 119.487 119.600 -0.013 0.000 2.426 258 M HA 0.350 4.830 4.480 0.000 0.000 0.289 258 M C -1.181 175.153 176.300 0.058 0.000 1.168 258 M CA -0.827 54.501 55.300 0.046 0.000 0.933 258 M CB 1.880 34.493 32.600 0.023 0.000 1.750 258 M HN -0.089 nan 8.290 nan 0.000 0.494 259 K N 2.453 122.944 120.400 0.152 0.000 2.543 259 K HA 0.074 4.394 4.320 0.000 0.000 0.279 259 K C -0.698 175.881 176.600 -0.035 0.000 1.001 259 K CA 0.529 56.857 56.287 0.068 0.000 1.088 259 K CB 0.432 33.002 32.500 0.117 0.000 0.863 259 K HN 0.719 nan 8.250 nan 0.000 0.488 260 S N 2.708 118.347 115.700 -0.102 0.000 2.558 260 S HA -0.082 4.388 4.470 0.000 0.000 0.288 260 S C 1.295 175.841 174.600 -0.090 0.000 1.318 260 S CA -0.501 57.641 58.200 -0.097 0.000 1.056 260 S CB 1.532 64.662 63.200 -0.116 0.000 0.853 260 S HN 0.604 nan 8.310 nan 0.000 0.505 261 V N 1.754 121.627 119.914 -0.068 0.000 2.594 261 V HA -0.127 3.994 4.120 0.000 0.000 0.253 261 V C 0.764 176.815 176.094 -0.070 0.000 1.069 261 V CA 1.839 64.107 62.300 -0.054 0.000 1.082 261 V CB -0.232 31.566 31.823 -0.041 0.000 0.680 261 V HN 0.786 nan 8.190 nan 0.000 0.469 262 D N 0.346 120.691 120.400 -0.091 0.000 2.424 262 D HA 0.353 4.993 4.640 0.000 0.000 0.220 262 D C 0.398 176.601 176.300 -0.162 0.000 1.150 262 D CA 0.581 54.516 54.000 -0.108 0.000 0.831 262 D CB 0.527 41.269 40.800 -0.096 0.000 0.981 262 D HN 0.519 nan 8.370 nan 0.000 0.500 263 A N 2.011 124.718 122.820 -0.188 0.000 2.310 263 A HA 0.547 4.867 4.320 0.000 0.000 0.299 263 A C -2.298 175.139 177.584 -0.245 0.000 1.147 263 A CA -1.163 50.706 52.037 -0.279 0.000 0.818 263 A CB 0.587 19.409 19.000 -0.297 0.000 1.096 263 A HN -0.109 nan 8.150 nan 0.000 0.495 264 P HA 0.132 nan 4.420 nan 0.000 0.275 264 P C -0.739 176.516 177.300 -0.076 0.000 1.227 264 P CA -0.234 62.777 63.100 -0.148 0.000 0.781 264 P CB 0.701 32.313 31.700 -0.146 0.000 0.906 265 D N 1.507 121.919 120.400 0.020 0.000 2.399 265 D HA 0.233 4.873 4.640 0.000 0.000 0.241 265 D C 0.366 176.797 176.300 0.219 0.000 1.133 265 D CA 0.126 54.218 54.000 0.154 0.000 0.890 265 D CB 0.345 41.255 40.800 0.184 0.000 1.201 265 D HN 0.306 nan 8.370 nan 0.000 0.432 266 I N 0.000 120.802 120.570 0.387 0.000 2.984 266 I HA 0.000 4.170 4.170 0.000 0.000 0.288 266 I CA 0.000 61.532 61.300 0.388 0.000 1.566 266 I CB 0.000 38.196 38.000 0.326 0.000 1.214 266 I HN 0.000 nan 8.210 nan 0.000 0.494