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 1g08_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 2.549 123.786 121.223 0.024 0.000 2.322 2 L HA 0.679 5.020 4.340 0.001 0.000 0.281 2 L C 0.817 177.696 176.870 0.014 0.000 1.014 2 L CA -0.201 54.656 54.840 0.029 0.000 0.815 2 L CB 2.280 44.367 42.059 0.047 0.000 1.247 2 L HN 0.547 nan 8.230 nan 0.000 0.421 3 S N 1.796 117.502 115.700 0.010 0.000 2.600 3 S HA 0.272 4.742 4.470 0.001 0.000 0.265 3 S C 1.211 175.811 174.600 0.000 0.000 1.325 3 S CA -0.031 58.171 58.200 0.003 0.000 1.002 3 S CB 1.506 64.706 63.200 0.001 0.000 0.921 3 S HN 0.710 nan 8.310 nan 0.000 0.554 4 A N 1.730 124.548 122.820 -0.003 0.000 1.908 4 A HA 0.089 4.410 4.320 0.001 0.000 0.218 4 A C 2.431 180.010 177.584 -0.008 0.000 1.181 4 A CA 1.938 53.971 52.037 -0.006 0.000 0.627 4 A CB -1.748 17.248 19.000 -0.006 0.000 0.818 4 A HN 1.390 nan 8.150 nan 0.000 0.445 5 A N -0.114 122.702 122.820 -0.007 0.000 1.940 5 A HA -0.212 4.109 4.320 0.001 0.000 0.219 5 A C 1.809 179.387 177.584 -0.010 0.000 1.176 5 A CA 1.952 53.983 52.037 -0.009 0.000 0.631 5 A CB -0.561 18.434 19.000 -0.008 0.000 0.814 5 A HN 0.492 nan 8.150 nan 0.000 0.446 6 D N -0.174 120.222 120.400 -0.006 0.000 2.084 6 D HA -0.113 4.528 4.640 0.001 0.000 0.196 6 D C 1.981 178.269 176.300 -0.020 0.000 0.985 6 D CA 1.454 55.452 54.000 -0.003 0.000 0.826 6 D CB -0.301 40.508 40.800 0.014 0.000 0.978 6 D HN 0.507 nan 8.370 nan 0.000 0.456 7 K N 0.348 120.735 120.400 -0.021 0.000 2.063 7 K HA -0.086 4.235 4.320 0.001 0.000 0.208 7 K C 2.211 178.782 176.600 -0.049 0.000 1.048 7 K CA 1.264 57.525 56.287 -0.043 0.000 0.928 7 K CB -0.371 32.111 32.500 -0.029 0.000 0.713 7 K HN 0.102 nan 8.250 nan 0.000 0.442 8 G N 1.282 110.064 108.800 -0.029 0.000 2.422 8 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 8 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 8 G C 1.157 176.045 174.900 -0.019 0.000 1.146 8 G CA 0.962 46.049 45.100 -0.022 0.000 0.769 8 G HN 0.351 nan 8.290 nan 0.000 0.547 9 N N -0.334 118.352 118.700 -0.022 0.000 2.216 9 N HA -0.057 4.684 4.740 0.001 0.000 0.183 9 N C 2.187 177.687 175.510 -0.018 0.000 1.017 9 N CA 0.728 53.769 53.050 -0.015 0.000 0.861 9 N CB 0.036 38.512 38.487 -0.018 0.000 0.986 9 N HN 0.177 nan 8.380 nan 0.000 0.428 10 V N 1.423 121.298 119.914 -0.065 0.000 2.323 10 V HA -0.186 3.935 4.120 0.001 0.000 0.244 10 V C 2.082 178.132 176.094 -0.072 0.000 1.041 10 V CA 1.549 63.763 62.300 -0.143 0.000 1.025 10 V CB -0.365 31.234 31.823 -0.374 0.000 0.656 10 V HN 0.203 nan 8.190 nan 0.000 0.451 11 K N 0.118 120.475 120.400 -0.071 0.000 2.032 11 K HA -0.195 4.126 4.320 0.001 0.000 0.209 11 K C 2.282 178.913 176.600 0.053 0.000 1.048 11 K CA 1.662 57.943 56.287 -0.009 0.000 0.927 11 K CB -0.465 32.020 32.500 -0.024 0.000 0.712 11 K HN 0.478 nan 8.250 nan 0.000 0.441 12 A N 1.145 123.986 122.820 0.034 0.000 1.858 12 A HA -0.153 4.168 4.320 0.001 0.000 0.216 12 A C 2.343 179.974 177.584 0.077 0.000 1.190 12 A CA 2.003 54.067 52.037 0.045 0.000 0.617 12 A CB -0.898 18.119 19.000 0.028 0.000 0.827 12 A HN 0.369 nan 8.150 nan 0.000 0.443 13 A N -1.649 121.231 122.820 0.100 0.000 1.877 13 A HA -0.209 4.112 4.320 0.001 0.000 0.216 13 A C 2.169 179.870 177.584 0.195 0.000 1.186 13 A CA 1.369 53.497 52.037 0.152 0.000 0.620 13 A CB -1.016 18.094 19.000 0.183 0.000 0.822 13 A HN 0.816 nan 8.150 nan 0.000 0.443 14 W N 0.614 121.912 121.300 -0.003 0.000 2.392 14 W HA -0.140 4.520 4.660 0.000 0.000 0.279 14 W C 2.103 178.635 176.519 0.022 0.000 1.225 14 W CA 1.240 58.590 57.345 0.008 0.000 1.233 14 W CB -0.227 29.204 29.460 -0.049 0.000 1.122 14 W HN 0.433 nan 8.180 nan 0.000 0.561 15 G N 0.438 109.299 108.800 0.102 0.000 2.422 15 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 15 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 15 G C 1.587 176.476 174.900 -0.019 0.000 1.140 15 G CA 0.561 45.678 45.100 0.028 0.000 0.775 15 G HN 0.088 nan 8.290 nan 0.000 0.545 16 K N 0.325 120.723 120.400 -0.003 0.000 2.155 16 K HA 0.074 4.395 4.320 0.001 0.000 0.203 16 K C 2.549 179.136 176.600 -0.022 0.000 1.052 16 K CA 0.398 56.689 56.287 0.006 0.000 0.948 16 K CB -0.416 32.109 32.500 0.042 0.000 0.728 16 K HN 0.262 nan 8.250 nan 0.000 0.448 17 V N 0.932 120.774 119.914 -0.120 0.000 2.295 17 V HA -0.201 3.920 4.120 0.001 0.000 0.246 17 V C 1.877 177.845 176.094 -0.210 0.000 1.049 17 V CA 1.895 64.057 62.300 -0.230 0.000 1.024 17 V CB -1.179 30.253 31.823 -0.652 0.000 0.648 17 V HN 0.609 nan 8.190 nan 0.000 0.447 18 G N 0.294 108.938 108.800 -0.259 0.000 2.685 18 G HA2 -0.363 3.598 3.960 0.001 0.000 0.329 18 G HA3 -0.363 3.598 3.960 0.001 0.000 0.329 18 G C 1.030 175.768 174.900 -0.271 0.000 1.271 18 G CA 0.504 45.488 45.100 -0.193 0.000 1.003 18 G HN 1.111 nan 8.290 nan 0.000 0.549 19 G N -0.695 107.922 108.800 -0.305 0.000 3.061 19 G HA2 0.307 4.267 3.960 0.001 0.000 0.208 19 G HA3 0.307 4.267 3.960 0.001 0.000 0.208 19 G C 0.929 175.447 174.900 -0.637 0.000 1.175 19 G CA 1.176 46.026 45.100 -0.416 0.000 0.812 19 G HN 0.805 nan 8.290 nan 0.000 0.523 20 H N -0.488 118.295 119.070 -0.478 0.000 2.652 20 H HA 0.306 4.863 4.556 0.001 0.000 0.274 20 H C 2.396 177.215 175.328 -0.848 0.000 1.021 20 H CA 0.312 55.907 56.048 -0.756 0.000 1.187 20 H CB 0.495 29.517 29.762 -1.234 0.000 1.505 20 H HN 0.351 nan 8.280 nan 0.000 0.530 21 A N 1.784 124.306 122.820 -0.495 0.000 1.884 21 A HA -0.233 4.087 4.320 0.001 0.000 0.219 21 A C 2.655 180.158 177.584 -0.135 0.000 1.197 21 A CA 2.084 53.918 52.037 -0.339 0.000 0.637 21 A CB -0.804 18.073 19.000 -0.204 0.000 0.827 21 A HN 0.421 nan 8.150 nan 0.000 0.450 22 A N -0.245 122.505 122.820 -0.117 0.000 1.908 22 A HA -0.208 4.113 4.320 0.001 0.000 0.218 22 A C 1.897 179.463 177.584 -0.029 0.000 1.181 22 A CA 1.817 53.831 52.037 -0.038 0.000 0.627 22 A CB -0.655 18.318 19.000 -0.046 0.000 0.818 22 A HN 0.691 nan 8.150 nan 0.000 0.445 23 E N -1.190 118.948 120.200 -0.103 0.000 2.110 23 E HA -0.190 4.161 4.350 0.001 0.000 0.193 23 E C 1.826 178.495 176.600 0.115 0.000 0.988 23 E CA 1.391 57.776 56.400 -0.025 0.000 0.804 23 E CB -0.341 29.320 29.700 -0.064 0.000 0.745 23 E HN 0.761 nan 8.360 nan 0.000 0.458 24 Y N 0.659 120.920 120.300 -0.065 0.000 2.242 24 Y HA -0.002 4.549 4.550 0.001 0.000 0.291 24 Y C 2.579 178.494 175.900 0.025 0.000 1.137 24 Y CA 0.818 58.883 58.100 -0.058 0.000 1.181 24 Y CB -1.267 37.129 38.460 -0.106 0.000 0.989 24 Y HN 0.072 nan 8.280 nan 0.000 0.527 25 G N -0.133 108.783 108.800 0.193 0.000 2.446 25 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 25 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 25 G C 1.979 176.951 174.900 0.121 0.000 1.168 25 G CA 1.329 46.526 45.100 0.162 0.000 0.771 25 G HN 0.457 nan 8.290 nan 0.000 0.551 26 A N 0.657 123.544 122.820 0.112 0.000 1.877 26 A HA -0.034 4.287 4.320 0.001 0.000 0.216 26 A C 2.177 179.820 177.584 0.099 0.000 1.186 26 A CA 2.027 54.127 52.037 0.105 0.000 0.620 26 A CB -0.501 18.553 19.000 0.089 0.000 0.822 26 A HN 0.486 nan 8.150 nan 0.000 0.443 27 E N -0.131 120.138 120.200 0.114 0.000 2.106 27 E HA -0.101 4.249 4.350 0.001 0.000 0.192 27 E C 2.086 178.717 176.600 0.053 0.000 0.984 27 E CA 0.947 57.410 56.400 0.104 0.000 0.806 27 E CB -0.244 29.536 29.700 0.134 0.000 0.750 27 E HN 0.530 nan 8.360 nan 0.000 0.458 28 A N 1.177 124.025 122.820 0.048 0.000 1.877 28 A HA -0.153 4.168 4.320 0.001 0.000 0.216 28 A C 2.204 179.741 177.584 -0.078 0.000 1.186 28 A CA 1.127 53.165 52.037 0.003 0.000 0.620 28 A CB -0.668 18.359 19.000 0.044 0.000 0.822 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -0.937 120.222 121.223 -0.108 0.000 2.017 29 L HA -0.224 4.117 4.340 0.001 0.000 0.208 29 L C 2.704 179.323 176.870 -0.418 0.000 1.073 29 L CA 1.950 56.572 54.840 -0.363 0.000 0.745 29 L CB -0.524 41.428 42.059 -0.177 0.000 0.894 29 L HN 0.611 nan 8.230 nan 0.000 0.432 30 E N 0.342 120.513 120.200 -0.048 0.000 2.058 30 E HA -0.244 4.107 4.350 0.001 0.000 0.194 30 E C 2.353 178.978 176.600 0.041 0.000 0.997 30 E CA 1.222 57.684 56.400 0.103 0.000 0.801 30 E CB 0.092 29.877 29.700 0.142 0.000 0.746 30 E HN 0.345 nan 8.360 nan 0.000 0.450 31 R N -0.106 120.384 120.500 -0.016 0.000 2.096 31 R HA -0.111 4.230 4.340 0.001 0.000 0.235 31 R C 2.515 178.795 176.300 -0.034 0.000 1.127 31 R CA 1.527 57.610 56.100 -0.029 0.000 0.968 31 R CB -0.306 29.969 30.300 -0.042 0.000 0.861 31 R HN 0.355 nan 8.270 nan 0.000 0.440 32 M N 0.112 119.669 119.600 -0.071 0.000 2.077 32 M HA -0.159 4.321 4.480 0.001 0.000 0.261 32 M C 1.440 177.774 176.300 0.057 0.000 1.070 32 M CA 1.796 57.103 55.300 0.011 0.000 1.125 32 M CB -0.060 32.413 32.600 -0.211 0.000 1.339 32 M HN -0.009 nan 8.290 nan 0.000 0.409 33 F N 0.759 120.751 119.950 0.070 0.000 2.126 33 F HA -0.220 4.308 4.527 0.001 0.000 0.299 33 F C 2.190 178.002 175.800 0.020 0.000 1.096 33 F CA 1.349 59.374 58.000 0.042 0.000 1.255 33 F CB -1.202 37.793 39.000 -0.008 0.000 0.997 33 F HN 0.168 nan 8.300 nan 0.000 0.479 34 L N -1.227 120.089 121.223 0.156 0.000 2.023 34 L HA -0.190 4.151 4.340 0.001 0.000 0.205 34 L C 2.495 179.317 176.870 -0.080 0.000 1.073 34 L CA 1.382 56.246 54.840 0.040 0.000 0.745 34 L CB -0.663 41.403 42.059 0.013 0.000 0.900 34 L HN 0.040 nan 8.230 nan 0.000 0.435 35 S N -0.830 114.734 115.700 -0.226 0.000 2.387 35 S HA -0.013 4.458 4.470 0.001 0.000 0.226 35 S C 0.244 174.381 174.600 -0.772 0.000 1.026 35 S CA 0.914 58.734 58.200 -0.633 0.000 0.972 35 S CB -0.008 62.582 63.200 -1.018 0.000 0.814 35 S HN 0.201 nan 8.310 nan 0.000 0.477 36 F N 0.403 120.402 119.950 0.083 0.000 2.660 36 F HA 0.409 4.937 4.527 0.001 0.000 0.352 36 F C -2.333 173.545 175.800 0.131 0.000 1.257 36 F CA -2.509 55.544 58.000 0.089 0.000 1.200 36 F CB 0.901 39.945 39.000 0.073 0.000 1.473 36 F HN -0.080 nan 8.300 nan 0.000 0.561 37 P HA -0.196 nan 4.420 nan 0.000 0.217 37 P C 1.792 179.211 177.300 0.200 0.000 1.148 37 P CA 1.993 65.204 63.100 0.185 0.000 0.828 37 P CB -0.085 31.678 31.700 0.105 0.000 0.783 38 T N -3.388 111.286 114.554 0.200 0.000 2.849 38 T HA -0.200 4.151 4.350 0.001 0.000 0.270 38 T C 1.704 176.553 174.700 0.249 0.000 1.066 38 T CA 2.008 64.212 62.100 0.174 0.000 1.130 38 T CB -1.888 67.071 68.868 0.152 0.000 0.864 38 T HN 0.268 nan 8.240 nan 0.000 0.481 39 T N 0.039 114.798 114.554 0.343 0.000 2.962 39 T HA 0.024 4.375 4.350 0.001 0.000 0.270 39 T C 1.768 176.825 174.700 0.595 0.000 1.088 39 T CA 0.803 63.191 62.100 0.480 0.000 1.127 39 T CB -0.469 68.635 68.868 0.394 0.000 0.883 39 T HN 0.427 nan 8.240 nan 0.000 0.493 40 K N 1.346 121.981 120.400 0.391 0.000 2.280 40 K HA -0.042 4.278 4.320 0.001 0.000 0.202 40 K C 2.618 179.288 176.600 0.116 0.000 1.047 40 K CA 1.492 57.871 56.287 0.154 0.000 0.942 40 K CB -0.425 32.065 32.500 -0.017 0.000 0.739 40 K HN 0.672 nan 8.250 nan 0.000 0.457 41 T N -1.880 112.721 114.554 0.079 0.000 2.977 41 T HA -0.158 4.193 4.350 0.001 0.000 0.271 41 T C 1.497 176.042 174.700 -0.259 0.000 1.105 41 T CA 0.917 62.945 62.100 -0.121 0.000 1.116 41 T CB -0.287 68.464 68.868 -0.194 0.000 0.878 41 T HN 0.198 nan 8.240 nan 0.000 0.509 42 Y N 0.043 120.311 120.300 -0.054 0.000 2.544 42 Y HA 0.379 4.930 4.550 0.001 0.000 0.286 42 Y C 0.461 175.967 175.900 -0.657 0.000 1.141 42 Y CA -0.400 57.507 58.100 -0.322 0.000 1.299 42 Y CB 0.129 38.357 38.460 -0.386 0.000 1.030 42 Y HN 0.256 nan 8.280 nan 0.000 0.543 43 F N 0.411 120.242 119.950 -0.198 0.000 2.627 43 F HA 0.337 4.864 4.527 0.001 0.000 0.329 43 F C -1.656 173.968 175.800 -0.293 0.000 1.378 43 F CA -2.780 54.947 58.000 -0.455 0.000 1.134 43 F CB 0.239 38.793 39.000 -0.744 0.000 1.229 43 F HN -0.110 nan 8.300 nan 0.000 0.537 44 P HA -0.211 nan 4.420 nan 0.000 0.216 44 P C 0.019 177.076 177.300 -0.406 0.000 1.157 44 P CA 1.817 64.685 63.100 -0.387 0.000 0.880 44 P CB -0.043 31.283 31.700 -0.624 0.000 0.791 45 H N -2.034 117.133 119.070 0.161 0.000 2.375 45 H HA 0.419 4.976 4.556 0.001 0.000 0.230 45 H C -0.740 174.824 175.328 0.395 0.000 1.511 45 H CA -0.466 55.704 56.048 0.203 0.000 1.215 45 H CB -0.772 29.069 29.762 0.132 0.000 1.580 45 H HN -0.010 nan 8.280 nan 0.000 0.537 46 F N 0.842 120.823 119.950 0.050 0.000 2.557 46 F HA 0.157 4.684 4.527 0.001 0.000 0.316 46 F C -0.229 175.539 175.800 -0.054 0.000 1.141 46 F CA -1.820 56.188 58.000 0.014 0.000 0.922 46 F CB 1.725 40.723 39.000 -0.002 0.000 1.194 46 F HN 0.202 nan 8.300 nan 0.000 0.443 47 D N 4.099 124.541 120.400 0.070 0.000 2.344 47 D HA 0.190 4.831 4.640 0.001 0.000 0.253 47 D C 0.248 176.551 176.300 0.004 0.000 1.255 47 D CA 0.298 54.308 54.000 0.017 0.000 0.894 47 D CB 0.571 41.367 40.800 -0.007 0.000 1.067 47 D HN 0.559 nan 8.370 nan 0.000 0.492 48 L N 2.944 124.139 121.223 -0.047 0.000 2.728 48 L HA 0.130 4.471 4.340 0.001 0.000 0.235 48 L C 1.114 177.974 176.870 -0.017 0.000 1.197 48 L CA -0.383 54.385 54.840 -0.120 0.000 0.992 48 L CB -0.437 41.377 42.059 -0.408 0.000 1.263 48 L HN 0.322 nan 8.230 nan 0.000 0.484 49 S N -1.246 114.461 115.700 0.012 0.000 2.614 49 S HA 0.071 4.542 4.470 0.001 0.000 0.265 49 S C 0.075 174.723 174.600 0.080 0.000 1.303 49 S CA -0.416 57.815 58.200 0.052 0.000 1.000 49 S CB 0.689 63.914 63.200 0.040 0.000 0.935 49 S HN 0.399 nan 8.310 nan 0.000 0.551 50 H N 0.655 119.745 119.070 0.034 0.000 3.046 50 H HA 0.394 4.950 4.556 0.001 0.000 0.303 50 H C 1.459 176.807 175.328 0.033 0.000 1.002 50 H CA 1.594 57.666 56.048 0.040 0.000 1.460 50 H CB -0.187 29.594 29.762 0.032 0.000 1.493 50 H HN 1.115 nan 8.280 nan 0.000 0.559 51 G N 3.041 111.536 108.800 -0.508 0.000 2.195 51 G HA2 -0.315 3.646 3.960 0.001 0.000 0.246 51 G HA3 -0.315 3.646 3.960 0.001 0.000 0.246 51 G C 0.493 175.309 174.900 -0.140 0.000 0.984 51 G CA 0.285 45.173 45.100 -0.354 0.000 0.633 51 G HN 0.956 nan 8.290 nan 0.000 0.525 52 S N 0.664 116.315 115.700 -0.081 0.000 2.575 52 S HA 0.473 4.943 4.470 0.001 0.000 0.295 52 S C 1.867 176.442 174.600 -0.041 0.000 1.267 52 S CA 0.767 58.940 58.200 -0.044 0.000 1.074 52 S CB 0.994 64.181 63.200 -0.022 0.000 0.829 52 S HN 1.752 nan 8.310 nan 0.000 0.497 53 A N 4.424 127.215 122.820 -0.048 0.000 2.121 53 A HA -0.071 4.250 4.320 0.001 0.000 0.218 53 A C 2.143 179.701 177.584 -0.042 0.000 1.154 53 A CA 1.357 53.370 52.037 -0.040 0.000 0.679 53 A CB -0.442 18.533 19.000 -0.042 0.000 0.795 53 A HN 0.957 nan 8.150 nan 0.000 0.458 54 Q N -0.797 118.953 119.800 -0.084 0.000 2.137 54 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 54 Q C 2.018 178.043 176.000 0.042 0.000 0.960 54 Q CA 1.336 57.039 55.803 -0.166 0.000 0.847 54 Q CB -0.141 28.320 28.738 -0.461 0.000 0.915 54 Q HN 0.510 nan 8.270 nan 0.000 0.448 55 V N 0.855 120.832 119.914 0.105 0.000 2.379 55 V HA -0.242 3.879 4.120 0.001 0.000 0.245 55 V C 2.125 178.324 176.094 0.176 0.000 1.044 55 V CA 1.678 64.106 62.300 0.212 0.000 1.036 55 V CB -0.354 31.574 31.823 0.176 0.000 0.664 55 V HN 0.219 nan 8.190 nan 0.000 0.453 56 K N 0.583 121.038 120.400 0.092 0.000 1.991 56 K HA -0.151 4.170 4.320 0.001 0.000 0.212 56 K C 2.167 178.817 176.600 0.083 0.000 1.049 56 K CA 1.861 58.186 56.287 0.063 0.000 0.932 56 K CB -0.984 31.526 32.500 0.018 0.000 0.717 56 K HN 0.455 nan 8.250 nan 0.000 0.441 57 G N -0.852 108.000 108.800 0.086 0.000 2.446 57 G HA2 -0.316 3.644 3.960 0.001 0.000 0.217 57 G HA3 -0.316 3.644 3.960 0.001 0.000 0.217 57 G C 1.355 176.348 174.900 0.155 0.000 1.168 57 G CA 1.454 46.612 45.100 0.096 0.000 0.771 57 G HN 0.414 nan 8.290 nan 0.000 0.551 58 H N 0.579 119.748 119.070 0.165 0.000 2.353 58 H HA 0.003 4.559 4.556 0.001 0.000 0.300 58 H C 2.776 178.219 175.328 0.192 0.000 1.090 58 H CA 1.779 57.980 56.048 0.255 0.000 1.327 58 H CB -0.505 29.525 29.762 0.447 0.000 1.383 58 H HN 0.274 nan 8.280 nan 0.000 0.508 59 G N -0.348 108.553 108.800 0.169 0.000 2.442 59 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 59 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 59 G C 1.860 176.801 174.900 0.068 0.000 1.141 59 G CA 0.902 46.068 45.100 0.110 0.000 0.763 59 G HN 0.571 nan 8.290 nan 0.000 0.554 60 A N 0.487 123.338 122.820 0.052 0.000 1.968 60 A HA 0.090 4.411 4.320 0.001 0.000 0.217 60 A C 2.297 179.897 177.584 0.027 0.000 1.169 60 A CA 1.800 53.860 52.037 0.038 0.000 0.638 60 A CB -0.253 18.765 19.000 0.029 0.000 0.812 60 A HN 0.379 nan 8.150 nan 0.000 0.446 61 K N -0.432 119.954 120.400 -0.023 0.000 2.025 61 K HA -0.048 4.273 4.320 0.001 0.000 0.207 61 K C 1.878 178.463 176.600 -0.024 0.000 1.049 61 K CA 1.359 57.615 56.287 -0.052 0.000 0.933 61 K CB -0.335 32.066 32.500 -0.165 0.000 0.714 61 K HN 0.276 nan 8.250 nan 0.000 0.438 62 V N 1.501 121.389 119.914 -0.043 0.000 2.295 62 V HA -0.279 3.842 4.120 0.001 0.000 0.246 62 V C 2.354 178.515 176.094 0.112 0.000 1.049 62 V CA 2.101 64.424 62.300 0.038 0.000 1.024 62 V CB -0.722 31.135 31.823 0.057 0.000 0.648 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 A N -0.050 122.864 122.820 0.156 0.000 1.908 63 A HA -0.158 4.162 4.320 0.001 0.000 0.218 63 A C 2.422 180.168 177.584 0.271 0.000 1.181 63 A CA 2.238 54.443 52.037 0.280 0.000 0.627 63 A CB -0.785 18.346 19.000 0.218 0.000 0.818 63 A HN 0.589 nan 8.150 nan 0.000 0.445 64 A N -0.208 122.707 122.820 0.157 0.000 1.902 64 A HA 0.172 4.492 4.320 0.001 0.000 0.217 64 A C 2.518 180.169 177.584 0.112 0.000 1.181 64 A CA 2.083 54.199 52.037 0.131 0.000 0.623 64 A CB -1.031 18.018 19.000 0.081 0.000 0.818 64 A HN 1.071 nan 8.150 nan 0.000 0.443 65 A N -0.216 122.654 122.820 0.083 0.000 1.902 65 A HA -0.052 4.269 4.320 0.001 0.000 0.217 65 A C 2.178 179.779 177.584 0.028 0.000 1.181 65 A CA 1.511 53.578 52.037 0.050 0.000 0.623 65 A CB -0.618 18.407 19.000 0.041 0.000 0.818 65 A HN 0.474 nan 8.150 nan 0.000 0.443 66 L N -0.812 120.425 121.223 0.024 0.000 2.046 66 L HA -0.165 4.176 4.340 0.001 0.000 0.208 66 L C 2.799 179.525 176.870 -0.240 0.000 1.077 66 L CA 1.779 56.553 54.840 -0.111 0.000 0.747 66 L CB -0.975 40.966 42.059 -0.196 0.000 0.896 66 L HN 0.351 nan 8.230 nan 0.000 0.432 67 T N -0.596 113.943 114.554 -0.025 0.000 2.746 67 T HA -0.252 4.099 4.350 0.001 0.000 0.267 67 T C 1.902 176.633 174.700 0.052 0.000 1.039 67 T CA 1.628 63.777 62.100 0.083 0.000 1.142 67 T CB -0.113 68.972 68.868 0.361 0.000 0.866 67 T HN 0.202 nan 8.240 nan 0.000 0.444 68 K N 1.177 121.631 120.400 0.090 0.000 2.032 68 K HA -0.059 4.261 4.320 0.001 0.000 0.209 68 K C 2.401 179.117 176.600 0.193 0.000 1.048 68 K CA 1.357 57.731 56.287 0.145 0.000 0.927 68 K CB -0.412 32.133 32.500 0.075 0.000 0.712 68 K HN 0.271 nan 8.250 nan 0.000 0.441 69 A N 0.316 123.191 122.820 0.091 0.000 1.858 69 A HA -0.120 4.201 4.320 0.001 0.000 0.216 69 A C 2.270 179.923 177.584 0.115 0.000 1.190 69 A CA 1.812 53.925 52.037 0.126 0.000 0.617 69 A CB -0.829 18.250 19.000 0.132 0.000 0.827 69 A HN 0.162 nan 8.150 nan 0.000 0.443 70 V N 0.511 120.392 119.914 -0.056 0.000 2.392 70 V HA -0.290 3.831 4.120 0.001 0.000 0.249 70 V C 2.221 178.256 176.094 -0.099 0.000 1.059 70 V CA 2.345 64.513 62.300 -0.220 0.000 1.051 70 V CB -0.949 30.606 31.823 -0.446 0.000 0.658 70 V HN 0.675 nan 8.190 nan 0.000 0.455 71 E N -1.033 119.142 120.200 -0.040 0.000 2.427 71 E HA -0.075 4.276 4.350 0.001 0.000 0.196 71 E C 0.517 176.908 176.600 -0.349 0.000 1.028 71 E CA 0.578 56.889 56.400 -0.149 0.000 0.864 71 E CB 0.010 29.629 29.700 -0.135 0.000 0.813 71 E HN 0.772 nan 8.360 nan 0.000 0.514 72 H N -0.480 118.585 119.070 -0.008 0.000 2.591 72 H HA 0.222 4.778 4.556 0.001 0.000 0.241 72 H C 0.732 176.065 175.328 0.008 0.000 1.292 72 H CA -0.165 55.883 56.048 0.000 0.000 1.022 72 H CB 0.135 29.898 29.762 0.003 0.000 1.875 72 H HN -0.025 nan 8.280 nan 0.000 0.570 73 L N -0.043 121.212 121.223 0.054 0.000 2.450 73 L HA -0.113 4.228 4.340 0.001 0.000 0.224 73 L C 1.033 177.934 176.870 0.052 0.000 1.149 73 L CA 1.058 55.933 54.840 0.057 0.000 0.816 73 L CB 0.128 42.189 42.059 0.003 0.000 0.932 73 L HN 0.475 nan 8.230 nan 0.000 0.449 74 D N -0.880 119.547 120.400 0.046 0.000 2.346 74 D HA -0.033 4.607 4.640 0.001 0.000 0.206 74 D C 0.178 176.505 176.300 0.045 0.000 1.001 74 D CA 0.759 54.780 54.000 0.035 0.000 0.871 74 D CB 0.498 41.311 40.800 0.021 0.000 0.943 74 D HN 0.172 nan 8.370 nan 0.000 0.518 75 D N 0.072 120.516 120.400 0.073 0.000 2.846 75 D HA 0.160 4.801 4.640 0.001 0.000 0.279 75 D C 1.221 177.547 176.300 0.043 0.000 1.222 75 D CA -0.145 53.887 54.000 0.054 0.000 0.769 75 D CB 0.220 41.052 40.800 0.055 0.000 1.299 75 D HN -0.148 nan 8.370 nan 0.000 0.537 76 L N 1.045 122.286 121.223 0.030 0.000 2.017 76 L HA 0.011 4.352 4.340 0.001 0.000 0.208 76 L C -0.625 176.222 176.870 -0.038 0.000 1.073 76 L CA 1.171 56.012 54.840 0.001 0.000 0.745 76 L CB -1.216 40.841 42.059 -0.004 0.000 0.894 76 L HN 0.269 nan 8.230 nan 0.000 0.432 77 P HA -0.172 nan 4.420 nan 0.000 0.214 77 P C 1.571 178.839 177.300 -0.054 0.000 1.163 77 P CA 1.924 64.993 63.100 -0.052 0.000 0.889 77 P CB -0.212 31.463 31.700 -0.042 0.000 0.790 78 G N -0.404 108.369 108.800 -0.046 0.000 2.408 78 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 78 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 78 G C 1.639 176.482 174.900 -0.095 0.000 1.150 78 G CA 0.883 45.949 45.100 -0.057 0.000 0.776 78 G HN 0.337 nan 8.290 nan 0.000 0.542 79 A N 0.250 123.002 122.820 -0.112 0.000 1.930 79 A HA 0.262 4.583 4.320 0.001 0.000 0.217 79 A C 1.953 179.469 177.584 -0.113 0.000 1.175 79 A CA 0.832 52.762 52.037 -0.179 0.000 0.627 79 A CB -0.162 18.744 19.000 -0.156 0.000 0.815 79 A HN 0.349 nan 8.150 nan 0.000 0.443 80 L N -1.079 120.097 121.223 -0.079 0.000 2.965 80 L HA 0.219 4.559 4.340 0.001 0.000 0.254 80 L C 1.817 178.656 176.870 -0.051 0.000 1.220 80 L CA -0.064 54.740 54.840 -0.061 0.000 1.023 80 L CB 0.277 42.289 42.059 -0.078 0.000 1.355 80 L HN 0.228 nan 8.230 nan 0.000 0.545 81 S N 0.762 116.431 115.700 -0.053 0.000 2.348 81 S HA -0.226 4.245 4.470 0.001 0.000 0.221 81 S C 1.896 176.480 174.600 -0.028 0.000 1.033 81 S CA 1.869 60.041 58.200 -0.047 0.000 1.010 81 S CB 0.104 63.275 63.200 -0.048 0.000 0.891 81 S HN 0.585 nan 8.310 nan 0.000 0.442 82 E N 0.296 120.486 120.200 -0.017 0.000 2.118 82 E HA -0.137 4.214 4.350 0.001 0.000 0.195 82 E C 1.962 178.583 176.600 0.034 0.000 0.992 82 E CA 0.992 57.392 56.400 0.001 0.000 0.804 82 E CB -0.127 29.576 29.700 0.005 0.000 0.741 82 E HN 0.470 nan 8.360 nan 0.000 0.458 83 L N 0.296 121.556 121.223 0.061 0.000 2.156 83 L HA -0.107 4.233 4.340 0.001 0.000 0.208 83 L C 2.521 179.513 176.870 0.203 0.000 1.095 83 L CA 0.769 55.713 54.840 0.174 0.000 0.770 83 L CB -0.170 41.989 42.059 0.166 0.000 0.914 83 L HN 0.122 nan 8.230 nan 0.000 0.439 84 S N -0.356 115.372 115.700 0.047 0.000 2.355 84 S HA -0.212 4.259 4.470 0.001 0.000 0.222 84 S C 1.590 176.188 174.600 -0.003 0.000 1.031 84 S CA 1.420 59.604 58.200 -0.026 0.000 0.993 84 S CB -0.310 62.829 63.200 -0.102 0.000 0.859 84 S HN 0.452 nan 8.310 nan 0.000 0.453 85 D N 1.550 121.951 120.400 0.002 0.000 2.106 85 D HA -0.132 4.508 4.640 0.001 0.000 0.191 85 D C 1.911 178.245 176.300 0.056 0.000 0.997 85 D CA 0.995 55.002 54.000 0.011 0.000 0.834 85 D CB -0.441 40.346 40.800 -0.022 0.000 0.956 85 D HN 0.259 nan 8.370 nan 0.000 0.448 86 L N -0.007 121.240 121.223 0.040 0.000 1.994 86 L HA -0.146 4.195 4.340 0.001 0.000 0.208 86 L C 2.255 179.088 176.870 -0.062 0.000 1.071 86 L CA 2.060 56.887 54.840 -0.023 0.000 0.745 86 L CB -0.918 41.090 42.059 -0.085 0.000 0.892 86 L HN 0.123 nan 8.230 nan 0.000 0.431 87 H N -0.977 118.121 119.070 0.046 0.000 2.395 87 H HA 0.109 4.665 4.556 0.001 0.000 0.299 87 H C 2.009 177.373 175.328 0.060 0.000 1.070 87 H CA 1.456 57.552 56.048 0.079 0.000 1.356 87 H CB -0.174 29.700 29.762 0.186 0.000 1.401 87 H HN 0.515 nan 8.280 nan 0.000 0.524 88 A N -0.427 122.418 122.820 0.041 0.000 1.901 88 A HA -0.074 4.246 4.320 0.001 0.000 0.210 88 A C 2.057 179.671 177.584 0.050 0.000 1.208 88 A CA 0.960 52.874 52.037 -0.206 0.000 0.644 88 A CB -0.335 18.243 19.000 -0.704 0.000 0.863 88 A HN 0.482 nan 8.150 nan 0.000 0.454 89 H N -0.529 118.531 119.070 -0.016 0.000 2.329 89 H HA 0.063 4.620 4.556 0.001 0.000 0.306 89 H C 1.977 177.339 175.328 0.057 0.000 1.062 89 H CA 1.434 57.508 56.048 0.042 0.000 1.364 89 H CB 0.054 29.823 29.762 0.012 0.000 1.409 89 H HN 0.205 nan 8.280 nan 0.000 0.519 90 K N 0.986 121.454 120.400 0.114 0.000 1.975 90 K HA -0.037 4.284 4.320 0.001 0.000 0.210 90 K C 2.509 179.120 176.600 0.018 0.000 1.041 90 K CA 0.885 57.205 56.287 0.054 0.000 0.942 90 K CB -0.448 32.087 32.500 0.058 0.000 0.729 90 K HN 0.285 nan 8.250 nan 0.000 0.439 91 L N 0.616 121.855 121.223 0.028 0.000 2.313 91 L HA 0.056 4.397 4.340 0.001 0.000 0.214 91 L C 0.423 177.384 176.870 0.153 0.000 1.119 91 L CA 0.279 55.152 54.840 0.055 0.000 0.809 91 L CB -0.188 41.863 42.059 -0.012 0.000 0.933 91 L HN 0.249 nan 8.230 nan 0.000 0.449 92 R N -0.034 120.580 120.500 0.189 0.000 3.251 92 R HA -0.142 4.199 4.340 0.001 0.000 0.249 92 R C -0.451 176.061 176.300 0.354 0.000 0.949 92 R CA -0.127 56.149 56.100 0.295 0.000 0.645 92 R CB -2.356 28.048 30.300 0.172 0.000 1.065 92 R HN 0.087 nan 8.270 nan 0.000 0.452 93 V N 1.539 121.652 119.914 0.333 0.000 2.529 93 V HA -0.029 4.092 4.120 0.001 0.000 0.292 93 V C 1.149 177.415 176.094 0.287 0.000 1.028 93 V CA -0.007 62.376 62.300 0.139 0.000 1.074 93 V CB 1.047 32.782 31.823 -0.147 0.000 0.958 93 V HN 0.206 nan 8.190 nan 0.000 0.481 94 D N 8.206 128.744 120.400 0.231 0.000 2.458 94 D HA 0.051 4.692 4.640 0.001 0.000 0.243 94 D C -1.278 175.157 176.300 0.224 0.000 1.146 94 D CA -1.641 52.474 54.000 0.190 0.000 0.877 94 D CB 1.794 42.689 40.800 0.158 0.000 1.176 94 D HN 0.259 nan 8.370 nan 0.000 0.461 95 P HA -0.168 nan 4.420 nan 0.000 0.220 95 P C 1.538 178.991 177.300 0.256 0.000 1.144 95 P CA 0.918 64.235 63.100 0.361 0.000 0.800 95 P CB -0.162 31.674 31.700 0.226 0.000 0.772 96 V N -2.169 117.815 119.914 0.116 0.000 2.594 96 V HA -0.236 3.885 4.120 0.001 0.000 0.253 96 V C 1.749 177.828 176.094 -0.025 0.000 1.069 96 V CA 2.016 64.337 62.300 0.036 0.000 1.082 96 V CB -2.170 29.654 31.823 0.002 0.000 0.680 96 V HN 0.021 nan 8.190 nan 0.000 0.469 97 N N 0.555 119.213 118.700 -0.070 0.000 2.309 97 N HA -0.023 4.718 4.740 0.001 0.000 0.182 97 N C 1.493 176.817 175.510 -0.311 0.000 1.018 97 N CA 1.660 54.563 53.050 -0.244 0.000 0.876 97 N CB -0.452 37.790 38.487 -0.408 0.000 0.972 97 N HN 0.541 nan 8.380 nan 0.000 0.434 98 F N 1.379 121.269 119.950 -0.099 0.000 2.171 98 F HA -0.061 4.467 4.527 0.001 0.000 0.300 98 F C 2.096 177.841 175.800 -0.091 0.000 1.090 98 F CA 1.011 58.950 58.000 -0.101 0.000 1.293 98 F CB -0.122 38.816 39.000 -0.102 0.000 1.013 98 F HN -0.058 nan 8.300 nan 0.000 0.486 99 K N 0.262 120.698 120.400 0.061 0.000 2.097 99 K HA -0.100 4.220 4.320 0.001 0.000 0.205 99 K C 1.973 178.528 176.600 -0.075 0.000 1.050 99 K CA 1.157 57.442 56.287 -0.003 0.000 0.938 99 K CB -0.339 32.142 32.500 -0.032 0.000 0.718 99 K HN 0.293 nan 8.250 nan 0.000 0.442 100 L N 0.474 121.573 121.223 -0.207 0.000 2.056 100 L HA -0.160 4.180 4.340 0.001 0.000 0.207 100 L C 2.401 179.223 176.870 -0.080 0.000 1.078 100 L CA 0.532 55.151 54.840 -0.367 0.000 0.749 100 L CB -0.523 41.133 42.059 -0.672 0.000 0.901 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 L N -0.365 120.809 121.223 -0.083 0.000 2.056 101 L HA -0.125 4.215 4.340 0.001 0.000 0.207 101 L C 2.581 179.468 176.870 0.028 0.000 1.078 101 L CA 1.666 56.484 54.840 -0.037 0.000 0.749 101 L CB -0.542 41.464 42.059 -0.087 0.000 0.901 101 L HN 0.068 nan 8.230 nan 0.000 0.433 102 S N -1.255 114.472 115.700 0.045 0.000 2.368 102 S HA -0.277 4.194 4.470 0.001 0.000 0.225 102 S C 1.939 176.616 174.600 0.128 0.000 1.030 102 S CA 1.488 59.736 58.200 0.081 0.000 0.999 102 S CB -0.613 62.631 63.200 0.072 0.000 0.844 102 S HN 0.778 nan 8.310 nan 0.000 0.459 103 H N 1.658 120.760 119.070 0.053 0.000 2.321 103 H HA -0.002 4.554 4.556 0.001 0.000 0.300 103 H C 2.124 177.507 175.328 0.092 0.000 1.087 103 H CA 2.002 58.102 56.048 0.088 0.000 1.319 103 H CB -0.514 29.308 29.762 0.100 0.000 1.379 103 H HN 0.229 nan 8.280 nan 0.000 0.501 104 S N 0.047 115.756 115.700 0.015 0.000 2.383 104 S HA -0.143 4.327 4.470 0.001 0.000 0.229 104 S C 2.300 176.854 174.600 -0.077 0.000 1.030 104 S CA 1.343 59.510 58.200 -0.054 0.000 1.002 104 S CB -0.363 62.864 63.200 0.046 0.000 0.829 104 S HN 0.361 nan 8.310 nan 0.000 0.467 105 L N 0.825 122.046 121.223 -0.004 0.000 2.056 105 L HA -0.039 4.301 4.340 0.001 0.000 0.207 105 L C 2.202 179.080 176.870 0.013 0.000 1.078 105 L CA 0.948 55.817 54.840 0.049 0.000 0.749 105 L CB -0.361 41.773 42.059 0.124 0.000 0.901 105 L HN 0.301 nan 8.230 nan 0.000 0.433 106 L N -1.367 119.854 121.223 -0.003 0.000 2.056 106 L HA -0.195 4.146 4.340 0.001 0.000 0.207 106 L C 2.494 179.187 176.870 -0.295 0.000 1.078 106 L CA 0.822 55.644 54.840 -0.031 0.000 0.749 106 L CB -0.527 41.590 42.059 0.098 0.000 0.901 106 L HN 0.077 nan 8.230 nan 0.000 0.433 107 V N -0.335 119.383 119.914 -0.327 0.000 2.287 107 V HA -0.310 3.811 4.120 0.001 0.000 0.248 107 V C 2.573 178.460 176.094 -0.344 0.000 1.053 107 V CA 2.436 64.518 62.300 -0.364 0.000 1.027 107 V CB -0.921 30.680 31.823 -0.370 0.000 0.646 107 V HN 0.496 nan 8.190 nan 0.000 0.447 108 T N 0.577 114.979 114.554 -0.254 0.000 2.652 108 T HA -0.161 4.189 4.350 0.001 0.000 0.267 108 T C 1.892 176.409 174.700 -0.305 0.000 1.039 108 T CA 1.749 63.722 62.100 -0.213 0.000 1.153 108 T CB -0.353 68.459 68.868 -0.094 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.428 109 L N 0.856 121.891 121.223 -0.313 0.000 2.017 109 L HA -0.108 4.232 4.340 0.001 0.000 0.208 109 L C 3.142 179.664 176.870 -0.581 0.000 1.073 109 L CA 1.334 55.974 54.840 -0.332 0.000 0.745 109 L CB -0.844 41.167 42.059 -0.081 0.000 0.894 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 A N -0.337 121.851 122.820 -1.053 0.000 1.948 110 A HA -0.288 4.033 4.320 0.001 0.000 0.220 110 A C 2.559 179.815 177.584 -0.547 0.000 1.177 110 A CA 2.329 53.682 52.037 -1.140 0.000 0.636 110 A CB -0.758 17.591 19.000 -1.084 0.000 0.815 110 A HN 0.479 nan 8.150 nan 0.000 0.449 111 S N -1.387 114.005 115.700 -0.512 0.000 2.387 111 S HA -0.167 4.303 4.470 0.001 0.000 0.226 111 S C 1.861 176.103 174.600 -0.597 0.000 1.026 111 S CA 1.309 59.202 58.200 -0.512 0.000 0.972 111 S CB -0.564 62.307 63.200 -0.548 0.000 0.814 111 S HN 0.723 nan 8.310 nan 0.000 0.477 112 H N 0.053 118.892 119.070 -0.384 0.000 2.582 112 H HA 0.357 4.914 4.556 0.001 0.000 0.269 112 H C 0.194 175.401 175.328 -0.201 0.000 0.962 112 H CA 0.540 56.384 56.048 -0.340 0.000 1.230 112 H CB 0.307 29.681 29.762 -0.647 0.000 1.445 112 H HN 0.365 nan 8.280 nan 0.000 0.528 113 L N 2.707 123.878 121.223 -0.086 0.000 2.732 113 L HA 0.202 4.543 4.340 0.001 0.000 0.246 113 L C -1.674 175.211 176.870 0.026 0.000 1.407 113 L CA -1.305 53.539 54.840 0.006 0.000 0.861 113 L CB 1.329 43.435 42.059 0.078 0.000 1.161 113 L HN -0.064 nan 8.230 nan 0.000 0.510 114 P HA -0.142 nan 4.420 nan 0.000 0.215 114 P C 1.318 178.660 177.300 0.070 0.000 1.153 114 P CA 1.309 64.415 63.100 0.010 0.000 0.853 114 P CB 0.434 32.113 31.700 -0.034 0.000 0.788 115 S N -0.510 115.223 115.700 0.055 0.000 2.461 115 S HA -0.039 4.431 4.470 0.001 0.000 0.228 115 S C 1.450 176.094 174.600 0.075 0.000 1.005 115 S CA 0.886 59.120 58.200 0.057 0.000 0.942 115 S CB -0.504 62.717 63.200 0.036 0.000 0.776 115 S HN 0.260 nan 8.310 nan 0.000 0.514 116 D N -0.046 120.415 120.400 0.101 0.000 2.327 116 D HA 0.086 4.727 4.640 0.001 0.000 0.205 116 D C 0.074 176.463 176.300 0.149 0.000 0.989 116 D CA 0.264 54.329 54.000 0.108 0.000 0.873 116 D CB 0.027 40.892 40.800 0.109 0.000 0.955 116 D HN 0.313 nan 8.370 nan 0.000 0.515 117 F N 3.288 123.250 119.950 0.020 0.000 2.659 117 F HA 0.065 4.593 4.527 0.001 0.000 0.360 117 F C 0.906 176.735 175.800 0.049 0.000 1.218 117 F CA -0.428 57.589 58.000 0.028 0.000 1.317 117 F CB -0.372 38.622 39.000 -0.009 0.000 1.697 117 F HN -0.275 nan 8.300 nan 0.000 0.637 118 T N 0.694 115.223 114.554 -0.042 0.000 2.849 118 T HA 0.258 4.608 4.350 0.001 0.000 0.284 118 T C -1.586 173.057 174.700 -0.096 0.000 1.004 118 T CA -1.653 60.430 62.100 -0.029 0.000 1.021 118 T CB 1.297 70.156 68.868 -0.015 0.000 1.013 118 T HN 0.103 nan 8.240 nan 0.000 0.527 119 P HA -0.049 nan 4.420 nan 0.000 0.216 119 P C 1.600 178.845 177.300 -0.092 0.000 1.150 119 P CA 1.543 64.614 63.100 -0.047 0.000 0.843 119 P CB -0.305 31.379 31.700 -0.026 0.000 0.787 120 A N -0.828 121.948 122.820 -0.073 0.000 1.930 120 A HA -0.114 4.206 4.320 0.001 0.000 0.217 120 A C 2.319 179.853 177.584 -0.083 0.000 1.175 120 A CA 1.511 53.508 52.037 -0.067 0.000 0.627 120 A CB -1.575 17.399 19.000 -0.043 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.477 119.364 119.914 -0.121 0.000 2.358 121 V HA -0.279 3.841 4.120 0.001 0.000 0.246 121 V C 2.411 178.368 176.094 -0.227 0.000 1.047 121 V CA 2.195 64.404 62.300 -0.152 0.000 1.035 121 V CB -1.023 30.712 31.823 -0.147 0.000 0.658 121 V HN 0.863 nan 8.190 nan 0.000 0.452 122 H N 0.211 118.951 119.070 -0.550 0.000 2.352 122 H HA -0.188 4.369 4.556 0.001 0.000 0.299 122 H C 2.240 177.460 175.328 -0.180 0.000 1.097 122 H CA 1.425 57.128 56.048 -0.576 0.000 1.311 122 H CB 0.114 29.537 29.762 -0.565 0.000 1.377 122 H HN 0.421 nan 8.280 nan 0.000 0.504 123 A N 0.201 122.983 122.820 -0.063 0.000 1.877 123 A HA -0.165 4.156 4.320 0.001 0.000 0.216 123 A C 2.599 180.192 177.584 0.016 0.000 1.186 123 A CA 1.750 53.751 52.037 -0.061 0.000 0.620 123 A CB -0.749 18.200 19.000 -0.085 0.000 0.822 123 A HN 0.504 nan 8.150 nan 0.000 0.443 124 S N -0.136 115.570 115.700 0.011 0.000 2.356 124 S HA -0.078 4.392 4.470 0.001 0.000 0.223 124 S C 1.835 176.504 174.600 0.115 0.000 1.032 124 S CA 1.423 59.649 58.200 0.042 0.000 1.005 124 S CB -0.449 62.757 63.200 0.010 0.000 0.867 124 S HN 0.480 nan 8.310 nan 0.000 0.449 125 L N 1.101 122.403 121.223 0.131 0.000 2.093 125 L HA -0.149 4.192 4.340 0.001 0.000 0.208 125 L C 2.348 179.388 176.870 0.284 0.000 1.085 125 L CA 1.358 56.353 54.840 0.257 0.000 0.755 125 L CB -0.470 41.743 42.059 0.257 0.000 0.904 125 L HN 0.298 nan 8.230 nan 0.000 0.435 126 D N 0.031 120.566 120.400 0.226 0.000 2.117 126 D HA -0.202 4.439 4.640 0.001 0.000 0.197 126 D C 2.141 178.517 176.300 0.127 0.000 0.987 126 D CA 1.361 55.477 54.000 0.193 0.000 0.829 126 D CB 0.200 41.112 40.800 0.187 0.000 0.961 126 D HN 0.126 nan 8.370 nan 0.000 0.460 127 K N -0.722 119.748 120.400 0.116 0.000 2.057 127 K HA -0.099 4.222 4.320 0.001 0.000 0.206 127 K C 2.063 178.727 176.600 0.106 0.000 1.050 127 K CA 0.940 57.278 56.287 0.084 0.000 0.935 127 K CB -0.363 32.179 32.500 0.070 0.000 0.715 127 K HN 0.226 nan 8.250 nan 0.000 0.439 128 F N 2.192 122.145 119.950 0.005 0.000 2.069 128 F HA -0.185 4.342 4.527 0.001 0.000 0.298 128 F C 1.735 177.521 175.800 -0.022 0.000 1.113 128 F CA 1.391 59.381 58.000 -0.017 0.000 1.214 128 F CB -0.426 38.560 39.000 -0.024 0.000 0.978 128 F HN -0.130 nan 8.300 nan 0.000 0.474 129 L N 0.217 121.280 121.223 -0.267 0.000 2.079 129 L HA -0.202 4.138 4.340 0.001 0.000 0.210 129 L C 2.822 179.556 176.870 -0.227 0.000 1.081 129 L CA 1.190 55.815 54.840 -0.358 0.000 0.752 129 L CB -1.254 40.757 42.059 -0.080 0.000 0.896 129 L HN 0.352 nan 8.230 nan 0.000 0.433 130 A N 0.156 122.910 122.820 -0.111 0.000 1.930 130 A HA -0.209 4.112 4.320 0.001 0.000 0.217 130 A C 1.983 179.490 177.584 -0.129 0.000 1.175 130 A CA 1.958 53.945 52.037 -0.084 0.000 0.627 130 A CB -0.675 18.307 19.000 -0.030 0.000 0.815 130 A HN 0.483 nan 8.150 nan 0.000 0.443 131 N N -0.428 118.190 118.700 -0.137 0.000 2.142 131 N HA -0.088 4.652 4.740 0.001 0.000 0.186 131 N C 1.516 176.905 175.510 -0.202 0.000 1.023 131 N CA 1.244 54.216 53.050 -0.130 0.000 0.852 131 N CB -0.139 38.311 38.487 -0.061 0.000 0.998 131 N HN 0.225 nan 8.380 nan 0.000 0.424 132 V N 0.367 120.089 119.914 -0.319 0.000 2.343 132 V HA -0.211 3.910 4.120 0.001 0.000 0.247 132 V C 2.037 177.945 176.094 -0.309 0.000 1.051 132 V CA 1.607 63.698 62.300 -0.348 0.000 1.036 132 V CB -0.480 31.020 31.823 -0.539 0.000 0.654 132 V HN 0.303 nan 8.190 nan 0.000 0.451 133 S N -0.570 114.953 115.700 -0.295 0.000 2.382 133 S HA -0.199 4.271 4.470 0.001 0.000 0.228 133 S C 2.064 176.389 174.600 -0.459 0.000 1.027 133 S CA 1.832 59.795 58.200 -0.395 0.000 0.991 133 S CB -0.437 62.639 63.200 -0.205 0.000 0.823 133 S HN 0.653 nan 8.310 nan 0.000 0.469 134 T N 2.130 116.514 114.554 -0.282 0.000 2.759 134 T HA -0.060 4.290 4.350 0.001 0.000 0.269 134 T C 1.898 176.455 174.700 -0.237 0.000 1.042 134 T CA 1.173 63.139 62.100 -0.222 0.000 1.140 134 T CB -0.336 68.450 68.868 -0.137 0.000 0.864 134 T HN 0.190 nan 8.240 nan 0.000 0.455 135 V N 1.376 121.149 119.914 -0.235 0.000 2.379 135 V HA -0.028 4.092 4.120 0.001 0.000 0.245 135 V C 2.392 178.330 176.094 -0.261 0.000 1.044 135 V CA 1.273 63.451 62.300 -0.203 0.000 1.036 135 V CB -0.551 31.176 31.823 -0.160 0.000 0.664 135 V HN 0.461 nan 8.190 nan 0.000 0.453 136 L N 0.743 121.747 121.223 -0.365 0.000 2.362 136 L HA -0.077 4.264 4.340 0.001 0.000 0.219 136 L C 2.022 178.583 176.870 -0.515 0.000 1.134 136 L CA 1.743 56.337 54.840 -0.410 0.000 0.807 136 L CB -0.815 40.949 42.059 -0.492 0.000 0.927 136 L HN 0.567 nan 8.230 nan 0.000 0.447 137 T N -5.279 108.932 114.554 -0.572 0.000 3.176 137 T HA 0.081 4.432 4.350 0.001 0.000 0.263 137 T C 1.589 176.055 174.700 -0.389 0.000 1.021 137 T CA 0.315 62.083 62.100 -0.553 0.000 0.905 137 T CB 0.277 68.917 68.868 -0.380 0.000 1.057 137 T HN 0.286 nan 8.240 nan 0.000 0.558 138 S N 2.027 117.547 115.700 -0.301 0.000 2.377 138 S HA 0.065 4.536 4.470 0.001 0.000 0.223 138 S C 1.149 175.662 174.600 -0.145 0.000 1.030 138 S CA 0.027 58.124 58.200 -0.171 0.000 0.970 138 S CB -0.475 62.646 63.200 -0.131 0.000 0.830 138 S HN 0.501 nan 8.310 nan 0.000 0.473 139 K N 0.963 121.248 120.400 -0.191 0.000 2.765 139 K HA 0.240 4.561 4.320 0.001 0.000 0.246 139 K C -0.597 175.959 176.600 -0.073 0.000 1.254 139 K CA -0.304 55.923 56.287 -0.100 0.000 1.219 139 K CB -0.119 32.335 32.500 -0.078 0.000 1.747 139 K HN 0.277 nan 8.250 nan 0.000 0.372 140 Y N 1.284 121.612 120.300 0.047 0.000 2.632 140 Y HA -0.086 4.465 4.550 0.001 0.000 0.301 140 Y C 1.609 177.565 175.900 0.094 0.000 1.172 140 Y CA 0.239 58.377 58.100 0.063 0.000 1.328 140 Y CB -0.403 38.076 38.460 0.032 0.000 1.016 140 Y HN 0.323 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.638 120.500 0.229 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.221 56.100 0.202 0.000 0.921 141 R CB 0.000 30.365 30.300 0.109 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535