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 3eon_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATFHWDDPLL LDQQLADDER MVRDAAHAYA QGKLAPRVTE AFRHETTDAA DATA SEQUENCE IFREMGEIGL LGPTIPEQYG GPGLDYVSYG LIAREVERVD SGYRSMMSVQ DATA SEQUENCE SSLVMVPIFE FGSDAQKEKY LPKLATGEWI GCFGLTEPNX XXXPGSMVTR DATA SEQUENCE ARKVPGGYSL SGSKMWITNS PIADVFVVWA KLDEDGRDEI RGFILEKGCK DATA SEQUENCE GLSAPAIHGK VGLRASITGE IVLDEAFVPE ENILPHVKGL RGPFTCLNSA DATA SEQUENCE RYGIAWGALG AAESCWHIAR QYVLDRKQFG RPLAANQLIQ KKLADMQTEI DATA SEQUENCE TLGLQGVLRL GRMKDEGTAA VEITSIMKRN SCGKALDIAR LARDMLGGNG DATA SEQUENCE ISDEFGVARH LVNLEVVNTY XXXXDIHALI LGRAQTGIQA F 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.653 177.584 0.115 0.000 1.274 4 A CA 0.000 52.092 52.037 0.091 0.000 0.836 4 A CB 0.000 19.053 19.000 0.088 0.000 0.831 5 T N 2.079 116.717 114.554 0.139 0.000 2.867 5 T HA 0.546 4.911 4.350 0.025 0.000 0.282 5 T C -0.113 174.729 174.700 0.236 0.000 1.000 5 T CA -0.150 62.024 62.100 0.124 0.000 1.042 5 T CB 0.792 69.662 68.868 0.003 0.000 0.973 5 T HN 0.550 nan 8.240 nan 0.000 0.465 6 F N 2.810 122.796 119.950 0.061 0.000 2.456 6 F HA 0.235 4.777 4.527 0.025 0.000 0.358 6 F C 0.246 176.081 175.800 0.058 0.000 1.095 6 F CA -0.369 57.702 58.000 0.119 0.000 1.216 6 F CB 0.387 39.455 39.000 0.113 0.000 1.125 6 F HN 0.611 nan 8.300 nan 0.000 0.549 7 H N 7.237 125.924 119.070 -0.640 0.000 2.691 7 H HA 0.074 4.645 4.556 0.025 0.000 0.281 7 H C 0.506 175.246 175.328 -0.980 0.000 1.121 7 H CA -0.877 54.792 56.048 -0.632 0.000 1.254 7 H CB 0.160 29.678 29.762 -0.408 0.000 1.390 7 H HN 0.751 nan 8.280 nan 0.000 0.491 8 W N 3.729 124.619 121.300 -0.684 0.000 2.364 8 W HA -0.138 4.537 4.660 0.025 0.000 0.281 8 W C 0.265 176.783 176.519 -0.003 0.000 1.219 8 W CA 1.320 58.441 57.345 -0.373 0.000 1.220 8 W CB -0.070 29.439 29.460 0.082 0.000 1.127 8 W HN 0.548 nan 8.180 nan 0.000 0.556 9 D N -0.204 119.610 120.400 -0.976 0.000 2.354 9 D HA -0.085 4.570 4.640 0.025 0.000 0.209 9 D C -0.148 175.989 176.300 -0.272 0.000 1.015 9 D CA 0.418 53.858 54.000 -0.933 0.000 0.867 9 D CB -0.416 39.410 40.800 -1.623 0.000 0.933 9 D HN 0.063 nan 8.370 nan 0.000 0.520 10 D N 0.003 120.262 120.400 -0.236 0.000 2.978 10 D HA 0.192 4.847 4.640 0.025 0.000 0.268 10 D C -2.097 174.117 176.300 -0.143 0.000 1.252 10 D CA -1.632 52.288 54.000 -0.133 0.000 0.771 10 D CB 1.359 42.053 40.800 -0.175 0.000 1.361 10 D HN -0.194 nan 8.370 nan 0.000 0.558 11 P HA -0.059 nan 4.420 nan 0.000 0.216 11 P C 1.307 178.616 177.300 0.015 0.000 1.153 11 P CA 0.892 63.969 63.100 -0.038 0.000 0.858 11 P CB 0.335 32.128 31.700 0.155 0.000 0.789 12 L N -1.370 119.853 121.223 -0.001 0.000 2.629 12 L HA 0.166 4.521 4.340 0.025 0.000 0.230 12 L C 0.291 177.132 176.870 -0.048 0.000 1.151 12 L CA -0.230 54.608 54.840 -0.003 0.000 0.924 12 L CB -0.659 41.402 42.059 0.004 0.000 1.137 12 L HN -0.085 nan 8.230 nan 0.000 0.457 13 L N 0.250 121.405 121.223 -0.113 0.000 3.795 13 L HA -0.269 4.085 4.340 0.025 0.000 0.489 13 L C 1.502 178.315 176.870 -0.095 0.000 1.259 13 L CA -0.214 54.524 54.840 -0.171 0.000 0.765 13 L CB -0.994 40.941 42.059 -0.207 0.000 1.519 13 L HN 0.322 nan 8.230 nan 0.000 0.842 14 L N 0.667 121.852 121.223 -0.064 0.000 2.042 14 L HA -0.206 4.149 4.340 0.025 0.000 0.210 14 L C 2.025 178.886 176.870 -0.015 0.000 1.076 14 L CA 2.639 57.471 54.840 -0.013 0.000 0.749 14 L CB -0.242 41.828 42.059 0.018 0.000 0.893 14 L HN 0.564 nan 8.230 nan 0.000 0.432 15 D N -0.790 119.579 120.400 -0.051 0.000 2.203 15 D HA -0.273 4.382 4.640 0.025 0.000 0.199 15 D C 1.872 178.142 176.300 -0.049 0.000 0.997 15 D CA 1.669 55.635 54.000 -0.056 0.000 0.863 15 D CB -0.080 40.663 40.800 -0.095 0.000 0.928 15 D HN 0.638 nan 8.370 nan 0.000 0.458 16 Q N -0.941 118.822 119.800 -0.062 0.000 2.360 16 Q HA 0.089 4.443 4.340 0.025 0.000 0.202 16 Q C 1.219 177.207 176.000 -0.020 0.000 0.915 16 Q CA 0.115 55.891 55.803 -0.046 0.000 0.943 16 Q CB 0.377 29.077 28.738 -0.063 0.000 1.064 16 Q HN 0.487 nan 8.270 nan 0.000 0.511 17 Q N 0.122 119.919 119.800 -0.006 0.000 2.282 17 Q HA 0.211 4.566 4.340 0.025 0.000 0.206 17 Q C -0.151 175.867 176.000 0.030 0.000 0.878 17 Q CA 0.050 55.863 55.803 0.015 0.000 0.944 17 Q CB 0.675 29.429 28.738 0.027 0.000 1.100 17 Q HN 0.266 nan 8.270 nan 0.000 0.509 18 L N 0.097 121.333 121.223 0.021 0.000 2.334 18 L HA 0.606 4.961 4.340 0.025 0.000 0.272 18 L C -0.003 176.872 176.870 0.010 0.000 1.020 18 L CA -1.124 53.730 54.840 0.024 0.000 0.812 18 L CB 1.170 43.242 42.059 0.021 0.000 1.264 18 L HN -0.067 nan 8.230 nan 0.000 0.439 19 A N 0.583 123.409 122.820 0.010 0.000 2.386 19 A HA 0.107 4.442 4.320 0.025 0.000 0.248 19 A C 0.788 178.367 177.584 -0.008 0.000 1.082 19 A CA -0.319 51.718 52.037 0.001 0.000 0.789 19 A CB 0.105 19.106 19.000 0.001 0.000 1.025 19 A HN 0.907 nan 8.150 nan 0.000 0.490 20 D N 0.775 121.169 120.400 -0.011 0.000 2.123 20 D HA -0.202 4.453 4.640 0.025 0.000 0.196 20 D C 1.082 177.371 176.300 -0.018 0.000 0.992 20 D CA 1.865 55.855 54.000 -0.015 0.000 0.833 20 D CB -0.104 40.687 40.800 -0.014 0.000 0.954 20 D HN 0.770 nan 8.370 nan 0.000 0.455 21 D N 1.273 121.662 120.400 -0.018 0.000 2.355 21 D HA -0.238 4.417 4.640 0.025 0.000 0.192 21 D C 1.836 178.120 176.300 -0.027 0.000 1.014 21 D CA 1.751 55.737 54.000 -0.022 0.000 0.862 21 D CB -0.123 40.664 40.800 -0.021 0.000 0.986 21 D HN 0.347 nan 8.370 nan 0.000 0.456 22 E N -0.581 119.603 120.200 -0.026 0.000 2.107 22 E HA -0.101 4.264 4.350 0.025 0.000 0.191 22 E C 2.366 178.945 176.600 -0.036 0.000 0.982 22 E CA 0.387 56.766 56.400 -0.035 0.000 0.809 22 E CB -0.051 29.632 29.700 -0.029 0.000 0.756 22 E HN 0.212 nan 8.360 nan 0.000 0.459 23 R N 0.821 121.305 120.500 -0.027 0.000 2.083 23 R HA -0.152 4.203 4.340 0.025 0.000 0.237 23 R C 2.281 178.565 176.300 -0.027 0.000 1.137 23 R CA 1.569 57.652 56.100 -0.028 0.000 0.951 23 R CB -0.100 30.184 30.300 -0.026 0.000 0.851 23 R HN 0.179 nan 8.270 nan 0.000 0.434 24 M N -0.341 119.244 119.600 -0.024 0.000 2.080 24 M HA -0.191 4.304 4.480 0.025 0.000 0.260 24 M C 2.229 178.519 176.300 -0.017 0.000 1.068 24 M CA 1.601 56.889 55.300 -0.020 0.000 1.109 24 M CB -0.084 32.504 32.600 -0.020 0.000 1.342 24 M HN 0.064 nan 8.290 nan 0.000 0.405 25 V N 0.018 119.916 119.914 -0.025 0.000 2.343 25 V HA -0.294 3.841 4.120 0.025 0.000 0.247 25 V C 2.371 178.456 176.094 -0.015 0.000 1.051 25 V CA 1.918 64.202 62.300 -0.027 0.000 1.036 25 V CB -0.946 30.852 31.823 -0.042 0.000 0.654 25 V HN 0.481 nan 8.190 nan 0.000 0.451 26 R N 0.280 120.766 120.500 -0.022 0.000 2.082 26 R HA -0.214 4.141 4.340 0.025 0.000 0.234 26 R C 2.104 178.427 176.300 0.038 0.000 1.136 26 R CA 2.355 58.452 56.100 -0.006 0.000 0.935 26 R CB -0.510 29.776 30.300 -0.024 0.000 0.842 26 R HN 0.513 nan 8.270 nan 0.000 0.430 27 D N 0.246 120.655 120.400 0.015 0.000 2.123 27 D HA -0.154 4.501 4.640 0.025 0.000 0.196 27 D C 1.738 178.091 176.300 0.089 0.000 0.992 27 D CA 1.542 55.561 54.000 0.032 0.000 0.833 27 D CB -0.320 40.476 40.800 -0.008 0.000 0.954 27 D HN 0.422 nan 8.370 nan 0.000 0.455 28 A N 1.022 123.875 122.820 0.056 0.000 1.933 28 A HA -0.012 4.323 4.320 0.025 0.000 0.218 28 A C 2.323 179.963 177.584 0.093 0.000 1.175 28 A CA 2.111 54.183 52.037 0.059 0.000 0.628 28 A CB -0.619 18.392 19.000 0.020 0.000 0.814 28 A HN 0.242 nan 8.150 nan 0.000 0.444 29 A N -0.948 121.925 122.820 0.088 0.000 1.898 29 A HA -0.138 4.196 4.320 0.025 0.000 0.216 29 A C 1.996 179.673 177.584 0.154 0.000 1.181 29 A CA 1.982 54.086 52.037 0.112 0.000 0.620 29 A CB -0.901 18.142 19.000 0.072 0.000 0.819 29 A HN 0.777 nan 8.150 nan 0.000 0.442 30 H N -0.059 119.042 119.070 0.051 0.000 2.290 30 H HA -0.028 4.543 4.556 0.025 0.000 0.298 30 H C 2.207 177.554 175.328 0.032 0.000 1.087 30 H CA 2.224 58.294 56.048 0.037 0.000 1.291 30 H CB -0.217 29.555 29.762 0.017 0.000 1.369 30 H HN 0.395 nan 8.280 nan 0.000 0.492 31 A N -0.071 122.836 122.820 0.145 0.000 1.883 31 A HA -0.246 4.089 4.320 0.025 0.000 0.217 31 A C 2.375 179.968 177.584 0.014 0.000 1.186 31 A CA 1.755 53.836 52.037 0.073 0.000 0.624 31 A CB -1.485 17.575 19.000 0.100 0.000 0.822 31 A HN 0.746 nan 8.150 nan 0.000 0.444 32 Y N 0.494 120.766 120.300 -0.045 0.000 2.114 32 Y HA -0.114 4.451 4.550 0.025 0.000 0.284 32 Y C 2.657 178.494 175.900 -0.105 0.000 1.143 32 Y CA 1.688 59.747 58.100 -0.068 0.000 1.135 32 Y CB -0.485 37.940 38.460 -0.059 0.000 0.980 32 Y HN 0.316 nan 8.280 nan 0.000 0.499 33 A N 0.240 122.942 122.820 -0.197 0.000 1.883 33 A HA -0.228 4.107 4.320 0.025 0.000 0.217 33 A C 2.073 179.458 177.584 -0.332 0.000 1.186 33 A CA 1.939 53.799 52.037 -0.295 0.000 0.624 33 A CB -0.647 18.295 19.000 -0.096 0.000 0.822 33 A HN 0.587 nan 8.150 nan 0.000 0.444 34 Q N -0.908 118.702 119.800 -0.317 0.000 2.187 34 Q HA -0.036 4.318 4.340 0.025 0.000 0.199 34 Q C 2.141 178.014 176.000 -0.211 0.000 0.957 34 Q CA 1.396 57.035 55.803 -0.273 0.000 0.857 34 Q CB -0.591 27.935 28.738 -0.353 0.000 0.929 34 Q HN 0.657 nan 8.270 nan 0.000 0.453 35 G N 0.213 108.880 108.800 -0.222 0.000 2.459 35 G HA2 -0.134 3.841 3.960 0.025 0.000 0.213 35 G HA3 -0.134 3.841 3.960 0.025 0.000 0.213 35 G C 1.515 176.283 174.900 -0.221 0.000 1.155 35 G CA 0.323 45.322 45.100 -0.169 0.000 0.811 35 G HN 0.202 nan 8.290 nan 0.000 0.534 36 K N -0.548 119.613 120.400 -0.398 0.000 2.287 36 K HA 0.419 4.754 4.320 0.025 0.000 0.199 36 K C 2.260 178.594 176.600 -0.444 0.000 1.061 36 K CA 0.079 56.104 56.287 -0.435 0.000 0.976 36 K CB 0.007 32.176 32.500 -0.551 0.000 0.898 36 K HN 0.190 nan 8.250 nan 0.000 0.492 37 L N -0.183 120.714 121.223 -0.544 0.000 2.168 37 L HA 0.134 4.488 4.340 0.025 0.000 0.203 37 L C 2.267 179.032 176.870 -0.175 0.000 1.078 37 L CA 0.820 55.382 54.840 -0.462 0.000 0.780 37 L CB -0.422 41.293 42.059 -0.574 0.000 0.939 37 L HN 0.104 nan 8.230 nan 0.000 0.451 38 A N 1.104 123.837 122.820 -0.145 0.000 1.892 38 A HA -0.150 4.185 4.320 0.025 0.000 0.218 38 A C -0.009 177.556 177.584 -0.032 0.000 1.188 38 A CA 1.854 53.857 52.037 -0.057 0.000 0.631 38 A CB -1.874 17.084 19.000 -0.070 0.000 0.822 38 A HN 0.279 nan 8.150 nan 0.000 0.447 39 P HA -0.118 nan 4.420 nan 0.000 0.218 39 P C 1.447 178.750 177.300 0.004 0.000 1.148 39 P CA 1.079 64.162 63.100 -0.028 0.000 0.822 39 P CB -0.082 31.591 31.700 -0.046 0.000 0.784 40 R N -0.983 119.521 120.500 0.007 0.000 2.193 40 R HA 0.020 4.375 4.340 0.025 0.000 0.213 40 R C 2.127 178.509 176.300 0.136 0.000 1.055 40 R CA 0.439 56.577 56.100 0.064 0.000 0.995 40 R CB -0.875 29.452 30.300 0.045 0.000 0.893 40 R HN 0.112 nan 8.270 nan 0.000 0.459 41 V N 0.537 120.537 119.914 0.145 0.000 2.323 41 V HA -0.212 3.923 4.120 0.025 0.000 0.244 41 V C 1.769 177.929 176.094 0.111 0.000 1.041 41 V CA 2.129 64.535 62.300 0.177 0.000 1.025 41 V CB -0.117 31.796 31.823 0.150 0.000 0.656 41 V HN 0.344 nan 8.190 nan 0.000 0.451 42 T N 0.131 114.726 114.554 0.069 0.000 2.652 42 T HA -0.169 4.196 4.350 0.025 0.000 0.267 42 T C 1.783 176.520 174.700 0.062 0.000 1.039 42 T CA 1.773 63.908 62.100 0.058 0.000 1.153 42 T CB -0.284 68.603 68.868 0.033 0.000 0.863 42 T HN 0.530 nan 8.240 nan 0.000 0.428 43 E N 1.427 121.660 120.200 0.056 0.000 2.072 43 E HA 0.020 4.385 4.350 0.025 0.000 0.191 43 E C 2.623 179.265 176.600 0.070 0.000 0.985 43 E CA 1.106 57.532 56.400 0.043 0.000 0.801 43 E CB -0.787 28.993 29.700 0.133 0.000 0.750 43 E HN 0.510 nan 8.360 nan 0.000 0.452 44 A N 1.154 124.050 122.820 0.126 0.000 1.892 44 A HA -0.205 4.130 4.320 0.025 0.000 0.218 44 A C 2.134 179.775 177.584 0.095 0.000 1.188 44 A CA 1.592 53.715 52.037 0.144 0.000 0.631 44 A CB -0.886 18.239 19.000 0.208 0.000 0.822 44 A HN 0.274 nan 8.150 nan 0.000 0.447 45 F N 0.232 120.153 119.950 -0.048 0.000 2.113 45 F HA -0.095 4.447 4.527 0.024 0.000 0.297 45 F C 2.395 178.141 175.800 -0.091 0.000 1.103 45 F CA 1.935 59.886 58.000 -0.082 0.000 1.248 45 F CB -0.282 38.648 39.000 -0.115 0.000 0.999 45 F HN 0.190 nan 8.300 nan 0.000 0.475 46 R N -0.918 119.515 120.500 -0.111 0.000 2.105 46 R HA -0.183 4.172 4.340 0.025 0.000 0.239 46 R C 1.376 177.442 176.300 -0.391 0.000 1.135 46 R CA 1.865 57.768 56.100 -0.329 0.000 0.967 46 R CB -0.437 29.617 30.300 -0.410 0.000 0.861 46 R HN 0.391 nan 8.270 nan 0.000 0.442 47 H N -0.758 118.272 119.070 -0.066 0.000 2.652 47 H HA 0.137 4.708 4.556 0.025 0.000 0.274 47 H C -0.161 175.138 175.328 -0.047 0.000 1.021 47 H CA 0.157 56.174 56.048 -0.051 0.000 1.187 47 H CB 0.517 30.270 29.762 -0.015 0.000 1.505 47 H HN 0.310 nan 8.280 nan 0.000 0.530 48 E N 1.554 121.764 120.200 0.016 0.000 2.389 48 E HA -0.166 4.199 4.350 0.025 0.000 0.243 48 E C -0.242 176.430 176.600 0.119 0.000 1.154 48 E CA 0.585 57.011 56.400 0.043 0.000 0.723 48 E CB -0.785 28.960 29.700 0.074 0.000 1.261 48 E HN 0.437 nan 8.360 nan 0.000 0.390 49 T N -0.819 113.810 114.554 0.125 0.000 2.897 49 T HA 0.289 4.654 4.350 0.025 0.000 0.294 49 T C 0.268 175.063 174.700 0.157 0.000 1.004 49 T CA 0.074 62.255 62.100 0.136 0.000 1.106 49 T CB 1.310 70.259 68.868 0.135 0.000 0.949 49 T HN 0.110 nan 8.240 nan 0.000 0.520 50 T N 4.671 119.319 114.554 0.156 0.000 2.723 50 T HA 0.248 4.613 4.350 0.025 0.000 0.297 50 T C -0.308 174.490 174.700 0.164 0.000 0.925 50 T CA -0.482 61.721 62.100 0.172 0.000 1.030 50 T CB 0.380 69.346 68.868 0.164 0.000 0.905 50 T HN 0.653 nan 8.240 nan 0.000 0.502 51 D N 2.488 123.003 120.400 0.191 0.000 2.483 51 D HA 0.429 5.084 4.640 0.025 0.000 0.281 51 D C 1.154 177.577 176.300 0.205 0.000 1.174 51 D CA -0.654 53.449 54.000 0.171 0.000 0.938 51 D CB 0.584 41.472 40.800 0.146 0.000 1.002 51 D HN 0.520 nan 8.370 nan 0.000 0.501 52 A N 2.238 125.189 122.820 0.218 0.000 2.024 52 A HA -0.123 4.212 4.320 0.025 0.000 0.220 52 A C 2.090 179.849 177.584 0.293 0.000 1.164 52 A CA 1.707 53.917 52.037 0.288 0.000 0.643 52 A CB -0.203 18.916 19.000 0.199 0.000 0.806 52 A HN 0.516 nan 8.150 nan 0.000 0.451 53 A N -0.420 122.513 122.820 0.188 0.000 2.178 53 A HA -0.026 4.309 4.320 0.025 0.000 0.218 53 A C 1.918 179.584 177.584 0.137 0.000 1.157 53 A CA 1.233 53.359 52.037 0.149 0.000 0.689 53 A CB -0.617 18.445 19.000 0.103 0.000 0.787 53 A HN 0.541 nan 8.150 nan 0.000 0.465 54 I N -1.804 118.837 120.570 0.118 0.000 2.315 54 I HA -0.237 3.947 4.170 0.025 0.000 0.248 54 I C 2.048 178.126 176.117 -0.066 0.000 1.117 54 I CA 1.179 62.477 61.300 -0.004 0.000 1.404 54 I CB -0.265 37.662 38.000 -0.122 0.000 1.071 54 I HN 0.370 nan 8.210 nan 0.000 0.419 55 F N 0.729 120.720 119.950 0.069 0.000 2.134 55 F HA -0.171 4.371 4.527 0.025 0.000 0.299 55 F C 2.659 178.467 175.800 0.014 0.000 1.097 55 F CA 1.360 59.388 58.000 0.047 0.000 1.264 55 F CB -0.492 38.550 39.000 0.069 0.000 1.001 55 F HN -0.122 nan 8.300 nan 0.000 0.479 56 R N 0.330 120.946 120.500 0.193 0.000 2.096 56 R HA -0.148 4.207 4.340 0.025 0.000 0.235 56 R C 2.040 178.349 176.300 0.015 0.000 1.127 56 R CA 1.621 57.777 56.100 0.093 0.000 0.968 56 R CB -0.522 29.831 30.300 0.088 0.000 0.861 56 R HN 0.415 nan 8.270 nan 0.000 0.440 57 E N 0.563 120.767 120.200 0.006 0.000 2.038 57 E HA -0.205 4.160 4.350 0.025 0.000 0.195 57 E C 2.097 178.505 176.600 -0.320 0.000 1.000 57 E CA 1.464 57.825 56.400 -0.065 0.000 0.803 57 E CB -0.126 29.638 29.700 0.107 0.000 0.750 57 E HN 0.301 nan 8.360 nan 0.000 0.448 58 M N 0.393 119.774 119.600 -0.365 0.000 2.159 58 M HA -0.089 4.405 4.480 0.025 0.000 0.263 58 M C 2.472 178.627 176.300 -0.241 0.000 1.063 58 M CA 1.529 56.557 55.300 -0.453 0.000 1.110 58 M CB -0.473 31.950 32.600 -0.295 0.000 1.374 58 M HN 0.223 nan 8.290 nan 0.000 0.411 59 G N 1.212 109.947 108.800 -0.108 0.000 2.414 59 G HA2 -0.231 3.744 3.960 0.025 0.000 0.215 59 G HA3 -0.231 3.744 3.960 0.025 0.000 0.215 59 G C 1.212 176.070 174.900 -0.071 0.000 1.188 59 G CA 1.007 46.079 45.100 -0.047 0.000 0.783 59 G HN 0.692 nan 8.290 nan 0.000 0.537 60 E N 0.715 120.870 120.200 -0.074 0.000 2.409 60 E HA -0.054 4.310 4.350 0.025 0.000 0.198 60 E C 2.112 178.663 176.600 -0.082 0.000 1.024 60 E CA 0.960 57.322 56.400 -0.064 0.000 0.861 60 E CB -0.368 29.305 29.700 -0.045 0.000 0.788 60 E HN 0.682 nan 8.360 nan 0.000 0.521 61 I N -3.691 116.804 120.570 -0.125 0.000 4.018 61 I HA 0.493 4.678 4.170 0.025 0.000 0.337 61 I C 1.083 177.134 176.117 -0.110 0.000 1.327 61 I CA 0.070 61.299 61.300 -0.120 0.000 1.100 61 I CB 0.617 38.527 38.000 -0.151 0.000 1.025 61 I HN 0.085 nan 8.210 nan 0.000 0.396 62 G N 2.341 111.078 108.800 -0.105 0.000 2.182 62 G HA2 -0.224 3.751 3.960 0.025 0.000 0.248 62 G HA3 -0.224 3.751 3.960 0.025 0.000 0.248 62 G C 0.395 175.239 174.900 -0.093 0.000 1.042 62 G CA 0.405 45.452 45.100 -0.089 0.000 0.775 62 G HN 0.454 nan 8.290 nan 0.000 0.501 63 L N -0.965 120.192 121.223 -0.109 0.000 2.509 63 L HA 0.317 4.672 4.340 0.025 0.000 0.222 63 L C 1.330 178.169 176.870 -0.051 0.000 1.123 63 L CA 0.358 55.147 54.840 -0.085 0.000 0.856 63 L CB -0.058 41.924 42.059 -0.128 0.000 0.985 63 L HN 0.248 nan 8.230 nan 0.000 0.456 64 L N 0.288 121.481 121.223 -0.050 0.000 2.275 64 L HA 0.439 4.794 4.340 0.025 0.000 0.288 64 L C 0.982 177.811 176.870 -0.069 0.000 1.046 64 L CA -0.324 54.506 54.840 -0.018 0.000 0.805 64 L CB 1.161 43.245 42.059 0.043 0.000 1.193 64 L HN 0.204 nan 8.230 nan 0.000 0.426 65 G N 3.807 112.537 108.800 -0.118 0.000 2.295 65 G HA2 -0.182 3.793 3.960 0.025 0.000 0.287 65 G HA3 -0.182 3.793 3.960 0.025 0.000 0.287 65 G C -1.429 173.314 174.900 -0.262 0.000 1.055 65 G CA -0.310 44.670 45.100 -0.200 0.000 0.922 65 G HN 0.587 nan 8.290 nan 0.000 0.503 66 P HA -0.249 nan 4.420 nan 0.000 0.222 66 P C 2.081 179.207 177.300 -0.290 0.000 1.157 66 P CA 2.699 65.648 63.100 -0.252 0.000 0.905 66 P CB -0.225 31.324 31.700 -0.251 0.000 0.792 67 T N -4.043 110.270 114.554 -0.401 0.000 3.067 67 T HA 0.088 4.453 4.350 0.025 0.000 0.257 67 T C 0.930 175.363 174.700 -0.444 0.000 1.105 67 T CA -0.084 61.751 62.100 -0.443 0.000 1.104 67 T CB -0.414 68.121 68.868 -0.554 0.000 0.925 67 T HN -0.124 nan 8.240 nan 0.000 0.498 68 I N 3.860 124.171 120.570 -0.431 0.000 2.668 68 I HA 0.205 4.390 4.170 0.025 0.000 0.285 68 I C -2.282 173.632 176.117 -0.339 0.000 1.168 68 I CA -3.171 57.827 61.300 -0.504 0.000 1.424 68 I CB -0.282 37.510 38.000 -0.348 0.000 1.377 68 I HN 0.010 nan 8.210 nan 0.000 0.560 69 P HA 0.077 nan 4.420 nan 0.000 0.270 69 P C 0.521 177.782 177.300 -0.065 0.000 1.223 69 P CA -0.113 62.904 63.100 -0.138 0.000 0.785 69 P CB 0.643 32.332 31.700 -0.019 0.000 0.923 70 E N 0.268 120.425 120.200 -0.071 0.000 2.204 70 E HA -0.250 4.115 4.350 0.025 0.000 0.195 70 E C 1.886 178.428 176.600 -0.096 0.000 0.990 70 E CA 1.122 57.479 56.400 -0.072 0.000 0.821 70 E CB -0.432 29.225 29.700 -0.072 0.000 0.750 70 E HN 0.545 nan 8.360 nan 0.000 0.477 71 Q N -0.380 119.333 119.800 -0.145 0.000 2.173 71 Q HA -0.219 4.135 4.340 0.025 0.000 0.208 71 Q C 0.623 176.342 176.000 -0.469 0.000 0.989 71 Q CA 1.522 57.119 55.803 -0.343 0.000 0.872 71 Q CB -0.013 28.436 28.738 -0.482 0.000 0.909 71 Q HN 0.456 nan 8.270 nan 0.000 0.420 72 Y N -1.911 118.392 120.300 0.005 0.000 2.584 72 Y HA 0.376 4.940 4.550 0.023 0.000 0.254 72 Y C 1.134 177.019 175.900 -0.025 0.000 1.177 72 Y CA 0.185 58.292 58.100 0.011 0.000 1.216 72 Y CB 1.290 39.791 38.460 0.068 0.000 1.172 72 Y HN 0.255 nan 8.280 nan 0.000 0.529 73 G N -0.561 108.264 108.800 0.041 0.000 2.179 73 G HA2 -0.207 3.767 3.960 0.025 0.000 0.220 73 G HA3 -0.207 3.767 3.960 0.025 0.000 0.220 73 G C 0.753 175.639 174.900 -0.024 0.000 0.990 73 G CA -0.286 44.813 45.100 -0.001 0.000 0.646 73 G HN 0.707 nan 8.290 nan 0.000 0.517 74 G N 0.115 108.896 108.800 -0.033 0.000 2.616 74 G HA2 0.550 4.524 3.960 0.025 0.000 0.268 74 G HA3 0.550 4.524 3.960 0.025 0.000 0.268 74 G C -0.792 174.054 174.900 -0.090 0.000 1.213 74 G CA -0.198 44.853 45.100 -0.082 0.000 0.926 74 G HN 0.111 nan 8.290 nan 0.000 0.523 75 P HA 0.132 nan 4.420 nan 0.000 0.255 75 P C 1.013 178.245 177.300 -0.113 0.000 1.248 75 P CA 0.535 63.575 63.100 -0.099 0.000 0.807 75 P CB 0.557 32.200 31.700 -0.095 0.000 1.150 76 G N 0.618 109.330 108.800 -0.147 0.000 2.393 76 G HA2 -0.260 3.714 3.960 0.025 0.000 0.299 76 G HA3 -0.260 3.714 3.960 0.025 0.000 0.299 76 G C -0.155 174.652 174.900 -0.156 0.000 0.990 76 G CA 0.022 45.024 45.100 -0.164 0.000 1.118 76 G HN 0.279 nan 8.290 nan 0.000 0.513 77 L N -0.173 120.946 121.223 -0.174 0.000 2.416 77 L HA 0.542 4.897 4.340 0.025 0.000 0.262 77 L C 0.935 177.680 176.870 -0.209 0.000 1.093 77 L CA -0.994 53.755 54.840 -0.152 0.000 0.801 77 L CB 0.573 42.562 42.059 -0.118 0.000 1.191 77 L HN 0.424 nan 8.230 nan 0.000 0.459 78 D N -1.358 118.948 120.400 -0.157 0.000 2.433 78 D HA -0.009 4.645 4.640 0.025 0.000 0.255 78 D C 0.589 176.794 176.300 -0.159 0.000 1.226 78 D CA -0.019 53.870 54.000 -0.184 0.000 1.015 78 D CB 0.322 41.087 40.800 -0.059 0.000 1.091 78 D HN 0.349 nan 8.370 nan 0.000 0.527 79 Y N -0.803 119.502 120.300 0.008 0.000 2.352 79 Y HA -0.054 4.510 4.550 0.023 0.000 0.292 79 Y C 2.317 178.315 175.900 0.163 0.000 1.136 79 Y CA 0.562 58.696 58.100 0.056 0.000 1.227 79 Y CB -0.329 38.032 38.460 -0.166 0.000 0.991 79 Y HN 0.170 nan 8.280 nan 0.000 0.545 80 V N -1.390 118.655 119.914 0.219 0.000 2.427 80 V HA -0.244 3.891 4.120 0.025 0.000 0.248 80 V C 2.193 178.192 176.094 -0.158 0.000 1.051 80 V CA 2.012 64.367 62.300 0.093 0.000 1.048 80 V CB -0.686 31.210 31.823 0.123 0.000 0.666 80 V HN 0.322 nan 8.190 nan 0.000 0.456 81 S N -1.284 114.376 115.700 -0.067 0.000 2.382 81 S HA -0.223 4.262 4.470 0.025 0.000 0.228 81 S C 1.791 176.342 174.600 -0.081 0.000 1.027 81 S CA 1.738 59.877 58.200 -0.101 0.000 0.991 81 S CB -0.463 62.700 63.200 -0.062 0.000 0.823 81 S HN 0.733 nan 8.310 nan 0.000 0.469 82 Y N 2.165 122.380 120.300 -0.141 0.000 2.097 82 Y HA -0.188 4.377 4.550 0.025 0.000 0.282 82 Y C 2.531 178.281 175.900 -0.251 0.000 1.152 82 Y CA 1.041 59.084 58.100 -0.094 0.000 1.136 82 Y CB -0.814 37.690 38.460 0.075 0.000 0.975 82 Y HN 0.315 nan 8.280 nan 0.000 0.498 83 G N 1.047 109.475 108.800 -0.621 0.000 2.553 83 G HA2 -0.339 3.636 3.960 0.025 0.000 0.218 83 G HA3 -0.339 3.636 3.960 0.025 0.000 0.218 83 G C 1.559 175.713 174.900 -1.243 0.000 1.195 83 G CA 1.626 45.722 45.100 -1.674 0.000 0.779 83 G HN 0.459 nan 8.290 nan 0.000 0.577 84 L N 0.167 120.732 121.223 -1.097 0.000 2.051 84 L HA -0.158 4.197 4.340 0.025 0.000 0.214 84 L C 2.927 179.663 176.870 -0.224 0.000 1.076 84 L CA 1.047 55.566 54.840 -0.534 0.000 0.758 84 L CB -0.453 41.396 42.059 -0.350 0.000 0.890 84 L HN 0.254 nan 8.230 nan 0.000 0.433 85 I N -0.296 120.172 120.570 -0.170 0.000 2.113 85 I HA -0.309 3.876 4.170 0.025 0.000 0.238 85 I C 2.849 178.952 176.117 -0.022 0.000 1.070 85 I CA 1.271 62.548 61.300 -0.039 0.000 1.332 85 I CB -0.616 37.405 38.000 0.035 0.000 1.044 85 I HN 0.213 nan 8.210 nan 0.000 0.402 86 A N 0.839 123.607 122.820 -0.086 0.000 1.958 86 A HA -0.309 4.026 4.320 0.025 0.000 0.221 86 A C 2.433 180.023 177.584 0.010 0.000 1.178 86 A CA 2.378 54.378 52.037 -0.061 0.000 0.642 86 A CB -0.820 18.053 19.000 -0.212 0.000 0.816 86 A HN 0.455 nan 8.150 nan 0.000 0.453 87 R N -0.879 119.637 120.500 0.026 0.000 2.090 87 R HA -0.107 4.247 4.340 0.025 0.000 0.228 87 R C 1.776 178.135 176.300 0.099 0.000 1.110 87 R CA 1.440 57.606 56.100 0.111 0.000 0.973 87 R CB -0.156 30.282 30.300 0.230 0.000 0.869 87 R HN 0.406 nan 8.270 nan 0.000 0.440 88 E N 0.180 120.431 120.200 0.086 0.000 2.152 88 E HA -0.093 4.272 4.350 0.025 0.000 0.192 88 E C 2.028 178.684 176.600 0.092 0.000 0.983 88 E CA 1.004 57.468 56.400 0.107 0.000 0.818 88 E CB -0.039 29.732 29.700 0.118 0.000 0.758 88 E HN 0.212 nan 8.360 nan 0.000 0.467 89 V N 0.912 120.884 119.914 0.097 0.000 2.323 89 V HA -0.199 3.936 4.120 0.025 0.000 0.244 89 V C 2.390 178.570 176.094 0.143 0.000 1.041 89 V CA 1.856 64.230 62.300 0.123 0.000 1.025 89 V CB -0.411 31.493 31.823 0.136 0.000 0.656 89 V HN 0.216 nan 8.190 nan 0.000 0.451 90 E N 0.307 120.577 120.200 0.117 0.000 2.204 90 E HA -0.245 4.120 4.350 0.025 0.000 0.195 90 E C 2.343 179.026 176.600 0.138 0.000 0.990 90 E CA 0.948 57.417 56.400 0.115 0.000 0.821 90 E CB -0.163 29.580 29.700 0.071 0.000 0.750 90 E HN 0.434 nan 8.360 nan 0.000 0.477 91 R N -0.187 120.380 120.500 0.113 0.000 2.133 91 R HA -0.187 4.168 4.340 0.025 0.000 0.247 91 R C 1.874 178.289 176.300 0.191 0.000 1.151 91 R CA 1.768 57.935 56.100 0.110 0.000 0.971 91 R CB -0.131 30.233 30.300 0.107 0.000 0.866 91 R HN 0.144 nan 8.270 nan 0.000 0.447 92 V N -0.538 119.479 119.914 0.172 0.000 2.331 92 V HA -0.031 4.104 4.120 0.025 0.000 0.242 92 V C 0.329 176.520 176.094 0.162 0.000 1.034 92 V CA 1.682 64.082 62.300 0.167 0.000 1.027 92 V CB -0.249 31.652 31.823 0.129 0.000 0.667 92 V HN 0.420 nan 8.190 nan 0.000 0.457 93 D N -3.011 117.492 120.400 0.171 0.000 2.878 93 D HA 0.266 4.921 4.640 0.025 0.000 0.211 93 D C 0.546 176.863 176.300 0.030 0.000 1.271 93 D CA 0.003 54.006 54.000 0.006 0.000 0.845 93 D CB 1.803 42.466 40.800 -0.228 0.000 1.679 93 D HN -0.113 nan 8.370 nan 0.000 0.536 94 S N 1.342 117.056 115.700 0.023 0.000 2.402 94 S HA -0.103 4.382 4.470 0.025 0.000 0.233 94 S C 1.952 176.549 174.600 -0.005 0.000 1.030 94 S CA 1.367 59.580 58.200 0.022 0.000 1.003 94 S CB -0.179 63.025 63.200 0.008 0.000 0.813 94 S HN 0.652 nan 8.310 nan 0.000 0.477 95 G N -0.068 108.677 108.800 -0.091 0.000 2.418 95 G HA2 -0.186 3.789 3.960 0.025 0.000 0.217 95 G HA3 -0.186 3.789 3.960 0.025 0.000 0.217 95 G C 1.100 175.966 174.900 -0.056 0.000 1.158 95 G CA 0.612 45.648 45.100 -0.106 0.000 0.771 95 G HN 0.593 nan 8.290 nan 0.000 0.545 96 Y N -0.041 120.289 120.300 0.051 0.000 2.200 96 Y HA 0.007 4.572 4.550 0.024 0.000 0.290 96 Y C 3.026 178.943 175.900 0.029 0.000 1.137 96 Y CA 0.848 58.962 58.100 0.023 0.000 1.163 96 Y CB -0.111 38.357 38.460 0.014 0.000 0.988 96 Y HN -0.015 nan 8.280 nan 0.000 0.518 97 R N 0.399 121.012 120.500 0.189 0.000 2.105 97 R HA -0.186 4.169 4.340 0.025 0.000 0.239 97 R C 2.410 178.787 176.300 0.128 0.000 1.135 97 R CA 1.510 57.691 56.100 0.136 0.000 0.967 97 R CB -0.607 29.753 30.300 0.100 0.000 0.861 97 R HN 0.244 nan 8.270 nan 0.000 0.442 98 S N 0.260 116.034 115.700 0.122 0.000 2.368 98 S HA -0.131 4.354 4.470 0.025 0.000 0.225 98 S C 2.053 176.759 174.600 0.176 0.000 1.030 98 S CA 1.453 59.736 58.200 0.139 0.000 0.999 98 S CB -0.051 63.227 63.200 0.130 0.000 0.844 98 S HN 0.305 nan 8.310 nan 0.000 0.459 99 M N 0.490 120.200 119.600 0.182 0.000 2.080 99 M HA -0.127 4.368 4.480 0.025 0.000 0.260 99 M C 2.406 178.851 176.300 0.241 0.000 1.068 99 M CA 1.811 57.253 55.300 0.237 0.000 1.109 99 M CB -0.323 32.304 32.600 0.045 0.000 1.342 99 M HN 0.431 nan 8.290 nan 0.000 0.405 100 M N -0.147 119.535 119.600 0.137 0.000 2.193 100 M HA -0.127 4.367 4.480 0.025 0.000 0.265 100 M C 2.299 178.715 176.300 0.193 0.000 1.071 100 M CA 2.192 57.577 55.300 0.143 0.000 1.140 100 M CB -0.324 32.333 32.600 0.094 0.000 1.369 100 M HN 0.350 nan 8.290 nan 0.000 0.423 101 S N 0.054 115.871 115.700 0.195 0.000 2.383 101 S HA -0.085 4.400 4.470 0.025 0.000 0.227 101 S C 1.790 176.487 174.600 0.162 0.000 1.026 101 S CA 1.349 59.680 58.200 0.218 0.000 0.981 101 S CB -1.260 62.045 63.200 0.175 0.000 0.818 101 S HN 0.383 nan 8.310 nan 0.000 0.472 102 V N 2.073 122.078 119.914 0.153 0.000 2.255 102 V HA -0.188 3.946 4.120 0.025 0.000 0.247 102 V C 3.145 179.315 176.094 0.126 0.000 1.051 102 V CA 2.055 64.428 62.300 0.121 0.000 1.018 102 V CB -0.908 31.014 31.823 0.165 0.000 0.641 102 V HN 0.487 nan 8.190 nan 0.000 0.445 103 Q N 0.091 120.002 119.800 0.185 0.000 2.030 103 Q HA -0.175 4.180 4.340 0.025 0.000 0.204 103 Q C 2.508 178.562 176.000 0.090 0.000 0.986 103 Q CA 2.373 58.271 55.803 0.159 0.000 0.843 103 Q CB -0.503 28.377 28.738 0.238 0.000 0.904 103 Q HN 0.720 nan 8.270 nan 0.000 0.420 104 S N 0.503 116.242 115.700 0.065 0.000 2.325 104 S HA -0.052 4.433 4.470 0.025 0.000 0.213 104 S C 2.173 176.755 174.600 -0.031 0.000 1.031 104 S CA 1.302 59.475 58.200 -0.044 0.000 0.984 104 S CB -0.320 62.773 63.200 -0.178 0.000 0.939 104 S HN 0.232 nan 8.310 nan 0.000 0.438 105 S N 0.999 116.717 115.700 0.031 0.000 2.470 105 S HA 0.267 4.752 4.470 0.025 0.000 0.225 105 S C 1.454 176.053 174.600 -0.002 0.000 1.006 105 S CA 0.515 58.741 58.200 0.042 0.000 0.934 105 S CB -0.117 63.168 63.200 0.143 0.000 0.778 105 S HN 0.292 nan 8.310 nan 0.000 0.517 106 L N -0.075 121.128 121.223 -0.033 0.000 2.731 106 L HA 0.287 4.642 4.340 0.025 0.000 0.240 106 L C 1.118 178.094 176.870 0.176 0.000 1.120 106 L CA 0.060 54.812 54.840 -0.147 0.000 0.913 106 L CB 0.415 42.151 42.059 -0.538 0.000 1.213 106 L HN 0.136 nan 8.230 nan 0.000 0.515 107 V N -1.225 118.774 119.914 0.142 0.000 3.134 107 V HA 0.047 4.182 4.120 0.025 0.000 0.222 107 V C 1.998 178.162 176.094 0.116 0.000 1.247 107 V CA 0.496 62.888 62.300 0.154 0.000 1.281 107 V CB 0.260 32.142 31.823 0.099 0.000 1.169 107 V HN 0.160 nan 8.190 nan 0.000 0.512 108 M N -0.041 119.607 119.600 0.080 0.000 2.132 108 M HA -0.126 4.369 4.480 0.025 0.000 0.263 108 M C 2.179 178.522 176.300 0.070 0.000 1.065 108 M CA 1.568 56.905 55.300 0.061 0.000 1.122 108 M CB -0.425 32.183 32.600 0.013 0.000 1.365 108 M HN 0.229 nan 8.290 nan 0.000 0.411 109 V N 1.216 121.165 119.914 0.058 0.000 2.261 109 V HA -0.174 3.961 4.120 0.025 0.000 0.246 109 V C -0.526 175.603 176.094 0.058 0.000 1.047 109 V CA 2.164 64.502 62.300 0.063 0.000 1.015 109 V CB -1.939 29.906 31.823 0.037 0.000 0.642 109 V HN 0.282 nan 8.190 nan 0.000 0.446 110 P HA -0.147 nan 4.420 nan 0.000 0.217 110 P C 1.811 179.208 177.300 0.162 0.000 1.150 110 P CA 1.645 64.903 63.100 0.262 0.000 0.832 110 P CB 0.001 32.071 31.700 0.616 0.000 0.787 111 I N -1.213 119.429 120.570 0.120 0.000 2.142 111 I HA -0.230 3.955 4.170 0.025 0.000 0.240 111 I C 2.492 178.625 176.117 0.026 0.000 1.078 111 I CA 1.370 62.712 61.300 0.070 0.000 1.343 111 I CB -0.706 37.328 38.000 0.058 0.000 1.046 111 I HN -0.173 nan 8.210 nan 0.000 0.405 112 F N 1.506 121.379 119.950 -0.129 0.000 2.269 112 F HA -0.218 4.328 4.527 0.033 0.000 0.301 112 F C 2.235 177.923 175.800 -0.185 0.000 1.082 112 F CA 1.724 59.603 58.000 -0.202 0.000 1.360 112 F CB 0.005 38.895 39.000 -0.182 0.000 1.041 112 F HN 0.005 nan 8.300 nan 0.000 0.512 113 E N -1.488 118.528 120.200 -0.307 0.000 2.340 113 E HA 0.078 4.443 4.350 0.025 0.000 0.198 113 E C 1.192 177.527 176.600 -0.443 0.000 0.961 113 E CA 0.778 56.848 56.400 -0.550 0.000 0.905 113 E CB -0.058 29.212 29.700 -0.717 0.000 0.884 113 E HN 0.330 nan 8.360 nan 0.000 0.491 114 F N -1.179 118.786 119.950 0.025 0.000 2.789 114 F HA 0.437 4.976 4.527 0.020 0.000 0.320 114 F C 1.202 177.069 175.800 0.111 0.000 1.079 114 F CA 0.146 58.203 58.000 0.094 0.000 1.205 114 F CB -0.128 38.951 39.000 0.131 0.000 1.046 114 F HN -0.053 nan 8.300 nan 0.000 0.586 115 G N 0.401 109.317 108.800 0.194 0.000 2.580 115 G HA2 0.395 4.370 3.960 0.025 0.000 0.278 115 G HA3 0.395 4.370 3.960 0.025 0.000 0.278 115 G C 0.130 175.125 174.900 0.158 0.000 1.212 115 G CA -0.040 45.134 45.100 0.122 0.000 0.939 115 G HN 0.203 nan 8.290 nan 0.000 0.513 116 S N -0.782 114.985 115.700 0.112 0.000 2.634 116 S HA 0.150 4.634 4.470 0.025 0.000 0.261 116 S C 0.724 175.382 174.600 0.096 0.000 1.271 116 S CA 0.033 58.312 58.200 0.132 0.000 0.985 116 S CB 1.233 64.483 63.200 0.083 0.000 0.968 116 S HN 0.432 nan 8.310 nan 0.000 0.568 117 D N 1.081 121.542 120.400 0.102 0.000 2.144 117 D HA 0.007 4.662 4.640 0.025 0.000 0.199 117 D C 2.179 178.548 176.300 0.114 0.000 0.984 117 D CA 1.820 55.884 54.000 0.106 0.000 0.834 117 D CB -0.760 40.106 40.800 0.109 0.000 0.955 117 D HN 0.678 nan 8.370 nan 0.000 0.465 118 A N 0.430 123.309 122.820 0.098 0.000 1.877 118 A HA -0.236 4.099 4.320 0.025 0.000 0.216 118 A C 2.109 179.753 177.584 0.099 0.000 1.186 118 A CA 1.513 53.602 52.037 0.087 0.000 0.620 118 A CB -0.636 18.407 19.000 0.073 0.000 0.822 118 A HN 0.203 nan 8.150 nan 0.000 0.443 119 Q N -0.202 119.683 119.800 0.142 0.000 2.030 119 Q HA -0.208 4.147 4.340 0.025 0.000 0.204 119 Q C 2.130 178.280 176.000 0.250 0.000 0.986 119 Q CA 1.972 57.936 55.803 0.269 0.000 0.843 119 Q CB -0.234 28.643 28.738 0.233 0.000 0.904 119 Q HN 0.632 nan 8.270 nan 0.000 0.420 120 K N 0.589 121.043 120.400 0.091 0.000 2.074 120 K HA -0.233 4.102 4.320 0.025 0.000 0.209 120 K C 2.104 178.736 176.600 0.054 0.000 1.048 120 K CA 1.711 57.945 56.287 -0.087 0.000 0.926 120 K CB -0.181 32.051 32.500 -0.448 0.000 0.713 120 K HN 0.432 nan 8.250 nan 0.000 0.444 121 E N 1.252 121.564 120.200 0.186 0.000 2.158 121 E HA -0.175 4.190 4.350 0.025 0.000 0.191 121 E C 1.957 178.593 176.600 0.059 0.000 0.982 121 E CA 0.865 57.400 56.400 0.224 0.000 0.823 121 E CB -0.032 29.786 29.700 0.197 0.000 0.766 121 E HN 0.161 nan 8.360 nan 0.000 0.468 122 K N -0.357 120.020 120.400 -0.039 0.000 2.057 122 K HA -0.157 4.178 4.320 0.025 0.000 0.207 122 K C 1.252 177.688 176.600 -0.272 0.000 1.049 122 K CA 1.633 57.762 56.287 -0.263 0.000 0.931 122 K CB -0.013 32.152 32.500 -0.559 0.000 0.714 122 K HN 0.188 nan 8.250 nan 0.000 0.440 123 Y N -0.486 119.916 120.300 0.169 0.000 2.539 123 Y HA 0.129 4.693 4.550 0.023 0.000 0.284 123 Y C 1.805 177.799 175.900 0.156 0.000 1.134 123 Y CA -0.023 58.223 58.100 0.244 0.000 1.251 123 Y CB -0.058 38.529 38.460 0.212 0.000 1.260 123 Y HN -0.128 nan 8.280 nan 0.000 0.528 124 L N 0.447 121.816 121.223 0.244 0.000 1.989 124 L HA -0.157 4.198 4.340 0.025 0.000 0.211 124 L C -0.591 176.347 176.870 0.114 0.000 1.071 124 L CA 1.500 56.437 54.840 0.161 0.000 0.749 124 L CB -1.751 40.376 42.059 0.114 0.000 0.890 124 L HN 0.148 nan 8.230 nan 0.000 0.431 125 P HA -0.170 nan 4.420 nan 0.000 0.218 125 P C 1.322 178.584 177.300 -0.063 0.000 1.148 125 P CA 1.439 64.545 63.100 0.010 0.000 0.822 125 P CB 0.051 31.739 31.700 -0.021 0.000 0.784 126 K N -1.014 119.307 120.400 -0.132 0.000 2.167 126 K HA 0.051 4.386 4.320 0.025 0.000 0.203 126 K C 1.962 178.559 176.600 -0.005 0.000 1.052 126 K CA 0.694 56.836 56.287 -0.243 0.000 0.956 126 K CB -0.456 31.557 32.500 -0.811 0.000 0.735 126 K HN 0.109 nan 8.250 nan 0.000 0.451 127 L N 0.313 121.607 121.223 0.118 0.000 2.093 127 L HA -0.133 4.222 4.340 0.025 0.000 0.208 127 L C 2.455 179.381 176.870 0.093 0.000 1.085 127 L CA 0.994 55.927 54.840 0.155 0.000 0.755 127 L CB -0.437 41.727 42.059 0.174 0.000 0.904 127 L HN 0.174 nan 8.230 nan 0.000 0.435 128 A N 0.081 122.931 122.820 0.051 0.000 1.902 128 A HA -0.224 4.111 4.320 0.025 0.000 0.217 128 A C 2.410 180.000 177.584 0.010 0.000 1.181 128 A CA 2.335 54.383 52.037 0.018 0.000 0.623 128 A CB -0.944 18.057 19.000 0.002 0.000 0.818 128 A HN 0.496 nan 8.150 nan 0.000 0.443 129 T N -4.798 109.756 114.554 -0.000 0.000 3.067 129 T HA 0.385 4.750 4.350 0.025 0.000 0.257 129 T C 1.442 176.162 174.700 0.033 0.000 1.105 129 T CA 1.169 63.265 62.100 -0.007 0.000 1.104 129 T CB 0.123 68.970 68.868 -0.035 0.000 0.925 129 T HN 1.764 nan 8.240 nan 0.000 0.498 130 G N 1.323 110.169 108.800 0.075 0.000 2.175 130 G HA2 -0.315 3.660 3.960 0.025 0.000 0.244 130 G HA3 -0.315 3.660 3.960 0.025 0.000 0.244 130 G C 0.565 175.547 174.900 0.136 0.000 0.982 130 G CA 0.651 45.844 45.100 0.155 0.000 0.641 130 G HN 0.628 nan 8.290 nan 0.000 0.527 131 E N -1.175 119.063 120.200 0.063 0.000 2.118 131 E HA -0.092 4.273 4.350 0.025 0.000 0.195 131 E C 0.421 177.172 176.600 0.252 0.000 0.992 131 E CA 0.913 57.345 56.400 0.054 0.000 0.804 131 E CB 0.028 29.649 29.700 -0.133 0.000 0.741 131 E HN 0.472 nan 8.360 nan 0.000 0.458 132 W N 0.829 122.135 121.300 0.011 0.000 2.429 132 W HA 0.438 5.112 4.660 0.023 0.000 0.314 132 W C -0.523 175.932 176.519 -0.107 0.000 1.062 132 W CA -1.227 56.107 57.345 -0.018 0.000 1.211 132 W CB 0.475 29.958 29.460 0.038 0.000 1.305 132 W HN -0.042 nan 8.180 nan 0.000 0.476 133 I N 3.619 124.175 120.570 -0.024 0.000 2.342 133 I HA 0.445 4.630 4.170 0.025 0.000 0.291 133 I C 1.036 176.982 176.117 -0.285 0.000 1.010 133 I CA -0.182 60.901 61.300 -0.361 0.000 1.308 133 I CB 0.640 38.270 38.000 -0.617 0.000 1.400 133 I HN 0.400 nan 8.210 nan 0.000 0.488 134 G N 4.752 113.409 108.800 -0.237 0.000 2.471 134 G HA2 0.666 4.641 3.960 0.025 0.000 0.332 134 G HA3 0.666 4.641 3.960 0.025 0.000 0.332 134 G C -0.910 173.866 174.900 -0.207 0.000 1.176 134 G CA -0.472 44.508 45.100 -0.200 0.000 0.949 134 G HN 0.877 nan 8.290 nan 0.000 0.488 135 C N -1.347 117.823 119.300 -0.215 0.000 3.318 135 C HA 0.838 5.313 4.460 0.025 0.000 0.322 135 C C -1.293 173.756 174.990 0.097 0.000 1.398 135 C CA -1.492 57.475 59.018 -0.085 0.000 1.339 135 C CB 0.883 28.489 27.740 -0.223 0.000 1.668 135 C HN 0.743 nan 8.230 nan 0.000 0.462 136 F N 1.374 121.343 119.950 0.032 0.000 2.460 136 F HA 0.650 5.191 4.527 0.024 0.000 0.341 136 F C 0.375 176.281 175.800 0.177 0.000 1.130 136 F CA 0.024 58.108 58.000 0.141 0.000 0.962 136 F CB 1.485 40.597 39.000 0.188 0.000 1.171 136 F HN 1.100 nan 8.300 nan 0.000 0.436 137 G N 6.674 115.410 108.800 -0.107 0.000 2.655 137 G HA2 0.440 4.415 3.960 0.025 0.000 0.334 137 G HA3 0.440 4.415 3.960 0.025 0.000 0.334 137 G C -0.542 174.321 174.900 -0.063 0.000 1.099 137 G CA -0.217 44.863 45.100 -0.033 0.000 1.075 137 G HN 0.761 nan 8.290 nan 0.000 0.463 138 L N 2.008 123.206 121.223 -0.042 0.000 2.688 138 L HA 0.389 4.744 4.340 0.025 0.000 0.216 138 L C 1.208 178.109 176.870 0.052 0.000 1.036 138 L CA 0.646 55.479 54.840 -0.011 0.000 0.906 138 L CB 0.229 42.229 42.059 -0.098 0.000 1.501 138 L HN 0.273 nan 8.230 nan 0.000 0.489 139 T N 1.865 116.473 114.554 0.090 0.000 2.916 139 T HA 0.232 4.597 4.350 0.025 0.000 0.303 139 T C -0.206 174.537 174.700 0.071 0.000 1.025 139 T CA 0.035 62.185 62.100 0.083 0.000 1.142 139 T CB 0.577 69.504 68.868 0.099 0.000 0.947 139 T HN 0.210 nan 8.240 nan 0.000 0.544 140 E N 2.537 122.774 120.200 0.062 0.000 2.249 140 E HA 0.344 4.709 4.350 0.025 0.000 0.263 140 E C -2.503 174.130 176.600 0.055 0.000 0.950 140 E CA -2.600 53.826 56.400 0.043 0.000 0.827 140 E CB 1.095 30.813 29.700 0.029 0.000 1.220 140 E HN 0.287 nan 8.360 nan 0.000 0.411 141 P HA 0.146 nan 4.420 nan 0.000 0.273 141 P C -1.170 176.158 177.300 0.047 0.000 1.319 141 P CA 0.156 63.279 63.100 0.037 0.000 0.885 141 P CB 0.079 31.776 31.700 -0.004 0.000 1.015 148 G N 0.886 109.664 108.800 -0.037 0.000 2.603 148 G HA2 0.095 4.070 3.960 0.025 0.000 0.214 148 G HA3 0.095 4.070 3.960 0.025 0.000 0.214 148 G C 0.847 175.735 174.900 -0.021 0.000 1.140 148 G CA 1.030 46.107 45.100 -0.038 0.000 0.800 148 G HN 0.499 nan 8.290 nan 0.000 0.533 149 S N 0.257 115.949 115.700 -0.013 0.000 2.699 149 S HA 0.452 4.937 4.470 0.025 0.000 0.251 149 S C 0.553 175.155 174.600 0.004 0.000 1.179 149 S CA -0.541 57.657 58.200 -0.004 0.000 1.200 149 S CB -0.159 63.040 63.200 -0.001 0.000 0.848 149 S HN 0.296 nan 8.310 nan 0.000 0.472 150 M N 0.942 120.545 119.600 0.005 0.000 2.228 150 M HA 0.327 4.822 4.480 0.025 0.000 0.326 150 M C 0.012 176.319 176.300 0.012 0.000 1.122 150 M CA 0.090 55.398 55.300 0.013 0.000 1.161 150 M CB 1.370 33.984 32.600 0.022 0.000 1.437 150 M HN 0.182 nan 8.290 nan 0.000 0.465 151 V N 1.144 121.064 119.914 0.010 0.000 3.426 151 V HA 0.068 4.203 4.120 0.025 0.000 0.279 151 V C 0.180 176.270 176.094 -0.007 0.000 1.544 151 V CA 0.304 62.605 62.300 0.002 0.000 1.017 151 V CB 1.255 33.078 31.823 0.001 0.000 0.821 151 V HN 0.953 nan 8.190 nan 0.000 0.432 152 T N 2.830 117.380 114.554 -0.008 0.000 2.817 152 T HA 0.277 4.642 4.350 0.025 0.000 0.295 152 T C -0.026 174.651 174.700 -0.038 0.000 0.958 152 T CA 0.416 62.497 62.100 -0.031 0.000 1.157 152 T CB 0.579 69.428 68.868 -0.031 0.000 0.898 152 T HN 0.227 nan 8.240 nan 0.000 0.536 153 R N 2.338 122.798 120.500 -0.066 0.000 2.494 153 R HA 0.651 5.006 4.340 0.025 0.000 0.305 153 R C -1.052 175.176 176.300 -0.120 0.000 0.959 153 R CA -0.582 55.482 56.100 -0.059 0.000 0.864 153 R CB 0.969 31.249 30.300 -0.034 0.000 1.159 153 R HN 0.652 nan 8.270 nan 0.000 0.446 154 A N 5.602 128.354 122.820 -0.114 0.000 2.271 154 A HA 0.599 4.934 4.320 0.025 0.000 0.317 154 A C -0.639 176.959 177.584 0.022 0.000 1.245 154 A CA -0.822 51.121 52.037 -0.156 0.000 0.857 154 A CB 0.370 19.177 19.000 -0.323 0.000 1.175 154 A HN 0.856 nan 8.150 nan 0.000 0.512 155 R N 2.164 122.690 120.500 0.044 0.000 2.711 155 R HA 0.608 4.963 4.340 0.025 0.000 0.284 155 R C -0.736 175.637 176.300 0.121 0.000 0.968 155 R CA -0.933 55.216 56.100 0.081 0.000 0.924 155 R CB 1.313 31.632 30.300 0.032 0.000 1.162 155 R HN 0.326 nan 8.270 nan 0.000 0.465 156 K N 2.181 122.634 120.400 0.089 0.000 2.298 156 K HA 0.243 4.578 4.320 0.025 0.000 0.280 156 K C -0.281 176.294 176.600 -0.041 0.000 1.032 156 K CA -0.200 56.080 56.287 -0.013 0.000 0.958 156 K CB 1.373 33.864 32.500 -0.016 0.000 0.978 156 K HN 0.615 nan 8.250 nan 0.000 0.472 157 V N 0.771 120.631 119.914 -0.089 0.000 3.182 157 V HA 0.645 4.780 4.120 0.025 0.000 0.308 157 V C -2.766 173.298 176.094 -0.051 0.000 1.240 157 V CA -2.470 59.809 62.300 -0.035 0.000 1.063 157 V CB 1.490 33.329 31.823 0.026 0.000 1.076 157 V HN 0.529 nan 8.190 nan 0.000 0.446 158 P HA 0.457 nan 4.420 nan 0.000 0.271 158 P C 0.814 178.118 177.300 0.006 0.000 1.220 158 P CA 1.606 64.685 63.100 -0.035 0.000 0.768 158 P CB 0.800 32.471 31.700 -0.050 0.000 0.848 159 G N 1.581 110.400 108.800 0.031 0.000 2.217 159 G HA2 -0.021 3.954 3.960 0.025 0.000 0.246 159 G HA3 -0.021 3.954 3.960 0.025 0.000 0.246 159 G C 0.528 175.570 174.900 0.238 0.000 0.990 159 G CA 0.340 45.529 45.100 0.149 0.000 0.627 159 G HN 1.014 nan 8.290 nan 0.000 0.522 160 G N -1.354 107.479 108.800 0.056 0.000 2.104 160 G HA2 0.466 4.441 3.960 0.025 0.000 0.055 160 G HA3 0.466 4.441 3.960 0.025 0.000 0.055 160 G C -0.758 173.782 174.900 -0.600 0.000 0.815 160 G CA 0.245 45.171 45.100 -0.290 0.000 1.125 160 G HN 1.056 nan 8.290 nan 0.000 0.379 161 Y N -0.040 120.258 120.300 -0.004 0.000 2.581 161 Y HA 0.784 5.347 4.550 0.021 0.000 0.345 161 Y C 0.048 175.907 175.900 -0.069 0.000 1.036 161 Y CA -0.399 57.675 58.100 -0.043 0.000 1.042 161 Y CB 2.566 40.976 38.460 -0.084 0.000 1.289 161 Y HN 0.604 nan 8.280 nan 0.000 0.471 162 S N 2.197 117.950 115.700 0.087 0.000 2.779 162 S HA 0.664 5.149 4.470 0.025 0.000 0.293 162 S C -1.888 172.661 174.600 -0.085 0.000 1.150 162 S CA -0.430 57.781 58.200 0.018 0.000 1.057 162 S CB 0.112 63.350 63.200 0.063 0.000 1.021 162 S HN 0.511 nan 8.310 nan 0.000 0.485 163 L N 3.997 125.120 121.223 -0.165 0.000 2.295 163 L HA 0.654 5.009 4.340 0.025 0.000 0.285 163 L C 0.022 176.801 176.870 -0.152 0.000 1.035 163 L CA 0.212 54.913 54.840 -0.232 0.000 0.806 163 L CB 1.889 43.722 42.059 -0.377 0.000 1.214 163 L HN 0.624 nan 8.230 nan 0.000 0.426 164 S N 1.085 116.710 115.700 -0.125 0.000 2.548 164 S HA 0.980 5.465 4.470 0.025 0.000 0.286 164 S C -0.174 174.375 174.600 -0.085 0.000 1.098 164 S CA -0.342 57.803 58.200 -0.092 0.000 0.930 164 S CB 2.075 65.237 63.200 -0.064 0.000 1.070 164 S HN 1.012 nan 8.310 nan 0.000 0.480 165 G N 0.782 109.538 108.800 -0.072 0.000 2.368 165 G HA2 0.403 4.378 3.960 0.025 0.000 0.302 165 G HA3 0.403 4.378 3.960 0.025 0.000 0.302 165 G C -1.588 173.278 174.900 -0.056 0.000 1.329 165 G CA -0.689 44.377 45.100 -0.057 0.000 0.935 165 G HN 0.718 nan 8.290 nan 0.000 0.590 166 S N -0.109 115.566 115.700 -0.042 0.000 2.541 166 S HA 0.773 5.258 4.470 0.025 0.000 0.280 166 S C -0.799 173.785 174.600 -0.026 0.000 1.112 166 S CA -0.840 57.336 58.200 -0.040 0.000 0.925 166 S CB 1.850 65.025 63.200 -0.043 0.000 1.067 166 S HN 0.614 nan 8.310 nan 0.000 0.479 167 K N 1.748 122.134 120.400 -0.023 0.000 2.316 167 K HA 0.631 4.966 4.320 0.025 0.000 0.251 167 K C -0.873 175.707 176.600 -0.033 0.000 0.934 167 K CA -0.781 55.505 56.287 -0.002 0.000 0.802 167 K CB 1.959 34.475 32.500 0.027 0.000 1.171 167 K HN 0.552 nan 8.250 nan 0.000 0.426 168 M N 0.603 120.187 119.600 -0.028 0.000 2.591 168 M HA 0.342 4.837 4.480 0.025 0.000 0.306 168 M C -1.385 174.904 176.300 -0.020 0.000 1.190 168 M CA -0.050 55.157 55.300 -0.155 0.000 0.889 168 M CB 1.042 33.523 32.600 -0.198 0.000 1.728 168 M HN 0.598 nan 8.290 nan 0.000 0.458 169 W N 4.138 125.469 121.300 0.051 0.000 6.199 169 W HA -0.169 4.505 4.660 0.024 0.000 0.416 169 W C -0.937 175.631 176.519 0.081 0.000 1.636 169 W CA -0.243 57.147 57.345 0.075 0.000 1.040 169 W CB -1.770 27.740 29.460 0.085 0.000 2.854 169 W HN 0.311 nan 8.180 nan 0.000 1.467 170 I N 1.413 122.107 120.570 0.207 0.000 2.306 170 I HA 0.141 4.325 4.170 0.025 0.000 0.288 170 I C 1.168 177.397 176.117 0.185 0.000 1.036 170 I CA -0.577 60.838 61.300 0.192 0.000 1.221 170 I CB 0.340 38.423 38.000 0.138 0.000 1.385 170 I HN 0.068 nan 8.210 nan 0.000 0.472 171 T N 4.994 119.680 114.554 0.221 0.000 2.870 171 T HA 0.170 4.535 4.350 0.025 0.000 0.300 171 T C 0.908 175.694 174.700 0.144 0.000 0.989 171 T CA 0.374 62.596 62.100 0.202 0.000 1.139 171 T CB 0.293 69.303 68.868 0.236 0.000 0.920 171 T HN 0.672 nan 8.240 nan 0.000 0.537 172 N N 1.094 119.867 118.700 0.123 0.000 2.955 172 N HA -0.220 4.535 4.740 0.025 0.000 0.199 172 N C 1.379 176.862 175.510 -0.044 0.000 0.939 172 N CA 1.822 54.903 53.050 0.052 0.000 1.028 172 N CB -1.966 36.515 38.487 -0.010 0.000 1.000 172 N HN 0.814 nan 8.380 nan 0.000 0.577 173 S N 0.013 115.700 115.700 -0.022 0.000 2.370 173 S HA -0.028 4.457 4.470 0.025 0.000 0.226 173 S C -0.886 173.725 174.600 0.018 0.000 1.033 173 S CA 1.553 59.723 58.200 -0.051 0.000 1.011 173 S CB -1.052 62.191 63.200 0.072 0.000 0.852 173 S HN 0.259 nan 8.310 nan 0.000 0.457 174 P HA 0.104 nan 4.420 nan 0.000 0.226 174 P C 1.153 178.484 177.300 0.051 0.000 1.153 174 P CA 0.779 63.914 63.100 0.059 0.000 0.777 174 P CB -0.331 31.398 31.700 0.048 0.000 0.794 175 I N -6.031 114.545 120.570 0.011 0.000 3.927 175 I HA 0.503 4.688 4.170 0.025 0.000 0.332 175 I C 0.357 176.414 176.117 -0.100 0.000 1.485 175 I CA -0.883 60.413 61.300 -0.007 0.000 1.131 175 I CB 0.104 38.124 38.000 0.033 0.000 1.092 175 I HN -0.291 nan 8.210 nan 0.000 0.410 176 A N 1.070 123.787 122.820 -0.172 0.000 2.327 176 A HA 0.369 4.704 4.320 0.025 0.000 0.283 176 A C 0.421 177.861 177.584 -0.239 0.000 1.127 176 A CA -0.361 51.456 52.037 -0.368 0.000 0.810 176 A CB 0.436 18.960 19.000 -0.793 0.000 1.066 176 A HN 0.376 nan 8.150 nan 0.000 0.492 177 D N 0.527 120.767 120.400 -0.267 0.000 2.324 177 D HA 0.112 4.767 4.640 0.025 0.000 0.212 177 D C 0.005 176.146 176.300 -0.265 0.000 0.984 177 D CA 1.136 54.971 54.000 -0.275 0.000 0.885 177 D CB 0.429 40.935 40.800 -0.489 0.000 0.996 177 D HN 0.263 nan 8.370 nan 0.000 0.505 178 V N 1.054 120.784 119.914 -0.306 0.000 2.604 178 V HA 0.386 4.521 4.120 0.025 0.000 0.305 178 V C -0.980 174.931 176.094 -0.305 0.000 1.043 178 V CA -0.749 61.435 62.300 -0.193 0.000 0.888 178 V CB 2.051 33.792 31.823 -0.137 0.000 0.995 178 V HN -0.109 nan 8.190 nan 0.000 0.429 179 F N 2.639 122.479 119.950 -0.183 0.000 2.499 179 F HA 0.568 5.109 4.527 0.024 0.000 0.333 179 F C -0.110 175.576 175.800 -0.189 0.000 1.138 179 F CA -0.863 57.051 58.000 -0.144 0.000 0.945 179 F CB 2.085 41.000 39.000 -0.141 0.000 1.181 179 F HN 0.183 nan 8.300 nan 0.000 0.435 180 V N 5.019 124.907 119.914 -0.043 0.000 2.364 180 V HA 0.450 4.585 4.120 0.025 0.000 0.272 180 V C -0.335 175.543 176.094 -0.359 0.000 1.036 180 V CA -0.632 61.543 62.300 -0.208 0.000 0.880 180 V CB 1.271 33.021 31.823 -0.121 0.000 0.991 180 V HN 0.475 nan 8.190 nan 0.000 0.460 181 V N 4.619 124.264 119.914 -0.449 0.000 2.531 181 V HA 0.465 4.600 4.120 0.025 0.000 0.301 181 V C -1.002 174.868 176.094 -0.374 0.000 1.034 181 V CA -0.793 61.315 62.300 -0.321 0.000 0.865 181 V CB 1.921 33.668 31.823 -0.127 0.000 0.995 181 V HN 0.906 nan 8.190 nan 0.000 0.424 182 W N 3.661 124.915 121.300 -0.076 0.000 2.349 182 W HA 0.779 5.451 4.660 0.021 0.000 0.309 182 W C 0.172 176.710 176.519 0.033 0.000 1.083 182 W CA -0.221 57.108 57.345 -0.028 0.000 1.224 182 W CB 1.630 31.005 29.460 -0.142 0.000 1.256 182 W HN 0.693 nan 8.180 nan 0.000 0.461 183 A N 3.010 126.042 122.820 0.354 0.000 2.515 183 A HA 0.660 4.995 4.320 0.025 0.000 0.298 183 A C -1.054 176.666 177.584 0.225 0.000 1.059 183 A CA -1.236 50.919 52.037 0.197 0.000 0.698 183 A CB 1.245 20.217 19.000 -0.046 0.000 1.289 183 A HN 0.559 nan 8.150 nan 0.000 0.404 184 K N 0.319 120.784 120.400 0.108 0.000 2.368 184 K HA 0.390 4.725 4.320 0.025 0.000 0.282 184 K C -1.002 175.655 176.600 0.095 0.000 1.035 184 K CA 0.066 56.406 56.287 0.089 0.000 0.973 184 K CB 0.723 33.252 32.500 0.047 0.000 0.957 184 K HN 0.488 nan 8.250 nan 0.000 0.474 185 L N 4.050 125.340 121.223 0.112 0.000 2.372 185 L HA 0.242 4.597 4.340 0.025 0.000 0.273 185 L C -1.109 175.810 176.870 0.082 0.000 0.989 185 L CA -0.512 54.400 54.840 0.119 0.000 0.841 185 L CB 1.312 43.476 42.059 0.174 0.000 1.225 185 L HN 0.527 nan 8.230 nan 0.000 0.414 186 D N 4.951 125.393 120.400 0.070 0.000 2.338 186 D HA 0.229 4.884 4.640 0.025 0.000 0.255 186 D C -0.790 175.546 176.300 0.061 0.000 1.237 186 D CA 0.491 54.522 54.000 0.051 0.000 0.883 186 D CB 0.699 41.522 40.800 0.038 0.000 1.087 186 D HN 0.768 nan 8.370 nan 0.000 0.485 187 E N 2.711 122.941 120.200 0.050 0.000 2.363 187 E HA 0.189 4.554 4.350 0.025 0.000 0.281 187 E C -1.165 175.454 176.600 0.033 0.000 0.953 187 E CA -0.663 55.769 56.400 0.052 0.000 0.778 187 E CB 0.860 30.605 29.700 0.075 0.000 1.220 187 E HN 0.308 nan 8.360 nan 0.000 0.431 188 D N 2.821 123.238 120.400 0.029 0.000 2.689 188 D HA -0.251 4.404 4.640 0.025 0.000 0.237 188 D C 0.737 177.047 176.300 0.015 0.000 1.148 188 D CA 1.634 55.646 54.000 0.019 0.000 0.656 188 D CB -1.302 39.508 40.800 0.015 0.000 1.050 188 D HN 0.964 nan 8.370 nan 0.000 0.426 189 G N 0.356 109.166 108.800 0.017 0.000 4.430 189 G HA2 -0.514 3.461 3.960 0.025 0.000 0.332 189 G HA3 -0.514 3.461 3.960 0.025 0.000 0.332 189 G C 0.435 175.344 174.900 0.016 0.000 1.338 189 G CA 0.247 45.356 45.100 0.014 0.000 1.024 189 G HN 0.656 nan 8.290 nan 0.000 0.750 190 R N 1.679 122.186 120.500 0.011 0.000 3.868 190 R HA -0.099 4.256 4.340 0.025 0.000 0.119 190 R C -0.724 175.584 176.300 0.013 0.000 0.538 190 R CA 1.041 57.146 56.100 0.008 0.000 0.781 190 R CB -0.263 30.039 30.300 0.004 0.000 1.123 190 R HN 0.513 nan 8.270 nan 0.000 0.240 191 D N 3.619 124.024 120.400 0.009 0.000 2.396 191 D HA 0.161 4.816 4.640 0.025 0.000 0.225 191 D C -0.389 175.916 176.300 0.009 0.000 1.121 191 D CA 0.067 54.075 54.000 0.014 0.000 0.853 191 D CB 0.610 41.417 40.800 0.012 0.000 1.043 191 D HN 0.321 nan 8.370 nan 0.000 0.500 192 E N 2.224 122.433 120.200 0.015 0.000 2.369 192 E HA 0.386 4.750 4.350 0.025 0.000 0.270 192 E C -0.172 176.443 176.600 0.026 0.000 0.909 192 E CA -1.049 55.354 56.400 0.006 0.000 0.775 192 E CB 2.199 31.893 29.700 -0.011 0.000 1.270 192 E HN 0.364 nan 8.360 nan 0.000 0.445 193 I N 2.705 123.289 120.570 0.022 0.000 2.471 193 I HA 0.126 4.311 4.170 0.025 0.000 0.286 193 I C 0.255 176.420 176.117 0.080 0.000 1.079 193 I CA 0.036 61.380 61.300 0.073 0.000 1.398 193 I CB 0.150 38.178 38.000 0.047 0.000 1.403 193 I HN 0.114 nan 8.210 nan 0.000 0.530 194 R N 4.406 124.971 120.500 0.108 0.000 2.854 194 R HA 0.613 4.968 4.340 0.025 0.000 0.271 194 R C -0.292 175.859 176.300 -0.248 0.000 0.996 194 R CA -1.003 55.015 56.100 -0.137 0.000 0.961 194 R CB 1.712 31.741 30.300 -0.450 0.000 1.182 194 R HN 0.716 nan 8.270 nan 0.000 0.479 195 G N 1.190 109.600 108.800 -0.650 0.000 2.343 195 G HA2 0.631 4.606 3.960 0.025 0.000 0.319 195 G HA3 0.631 4.606 3.960 0.025 0.000 0.319 195 G C -1.077 173.140 174.900 -1.138 0.000 1.126 195 G CA -0.315 44.115 45.100 -1.116 0.000 0.889 195 G HN 0.276 nan 8.290 nan 0.000 0.457 196 F N 1.122 120.727 119.950 -0.574 0.000 2.540 196 F HA 0.479 5.023 4.527 0.029 0.000 0.317 196 F C 0.263 175.834 175.800 -0.381 0.000 1.104 196 F CA -0.962 56.789 58.000 -0.415 0.000 0.913 196 F CB 2.304 41.089 39.000 -0.359 0.000 1.170 196 F HN 0.192 nan 8.300 nan 0.000 0.450 197 I N 4.452 124.924 120.570 -0.162 0.000 2.342 197 I HA 0.372 4.557 4.170 0.025 0.000 0.291 197 I C -0.790 175.248 176.117 -0.132 0.000 1.010 197 I CA -0.452 60.717 61.300 -0.217 0.000 1.308 197 I CB 0.924 38.693 38.000 -0.385 0.000 1.400 197 I HN 0.373 nan 8.210 nan 0.000 0.488 198 L N 6.324 127.491 121.223 -0.094 0.000 2.303 198 L HA 0.541 4.896 4.340 0.025 0.000 0.266 198 L C -0.214 176.642 176.870 -0.024 0.000 1.011 198 L CA -0.462 54.317 54.840 -0.101 0.000 0.818 198 L CB 1.611 43.543 42.059 -0.212 0.000 1.326 198 L HN 0.506 nan 8.230 nan 0.000 0.435 199 E N 0.309 120.468 120.200 -0.068 0.000 2.256 199 E HA 0.318 4.683 4.350 0.025 0.000 0.267 199 E C -1.101 175.455 176.600 -0.073 0.000 0.892 199 E CA -1.100 55.273 56.400 -0.045 0.000 0.775 199 E CB 2.132 31.784 29.700 -0.081 0.000 1.207 199 E HN 0.309 nan 8.360 nan 0.000 0.420 200 K N 0.572 120.982 120.400 0.016 0.000 2.524 200 K HA -0.021 4.314 4.320 0.025 0.000 0.279 200 K C 0.719 177.288 176.600 -0.051 0.000 0.993 200 K CA 1.483 57.782 56.287 0.022 0.000 1.030 200 K CB 0.089 32.623 32.500 0.056 0.000 0.891 200 K HN 0.792 nan 8.250 nan 0.000 0.488 201 G N 2.563 111.325 108.800 -0.065 0.000 2.234 201 G HA2 -0.300 3.675 3.960 0.025 0.000 0.235 201 G HA3 -0.300 3.675 3.960 0.025 0.000 0.235 201 G C 0.337 175.202 174.900 -0.059 0.000 0.997 201 G CA 0.016 45.088 45.100 -0.048 0.000 0.623 201 G HN 0.865 nan 8.290 nan 0.000 0.514 202 C N 2.842 122.088 119.300 -0.089 0.000 2.611 202 C HA 0.478 4.953 4.460 0.025 0.000 0.416 202 C C 1.338 176.282 174.990 -0.077 0.000 1.366 202 C CA -0.463 58.511 59.018 -0.073 0.000 1.761 202 C CB -0.413 27.264 27.740 -0.106 0.000 2.619 202 C HN 0.461 nan 8.230 nan 0.000 0.606 203 K N 3.870 124.250 120.400 -0.033 0.000 2.484 203 K HA 0.295 4.630 4.320 0.025 0.000 0.280 203 K C 1.324 177.894 176.600 -0.050 0.000 1.013 203 K CA 1.363 57.630 56.287 -0.033 0.000 1.029 203 K CB 0.289 32.783 32.500 -0.009 0.000 0.902 203 K HN 1.308 nan 8.250 nan 0.000 0.481 204 G N 2.234 110.996 108.800 -0.063 0.000 2.176 204 G HA2 -0.255 3.720 3.960 0.025 0.000 0.253 204 G HA3 -0.255 3.720 3.960 0.025 0.000 0.253 204 G C -0.344 174.487 174.900 -0.115 0.000 0.979 204 G CA 0.115 45.170 45.100 -0.074 0.000 0.641 204 G HN 0.498 nan 8.290 nan 0.000 0.530 205 L N 2.357 123.487 121.223 -0.155 0.000 2.276 205 L HA 0.811 5.166 4.340 0.025 0.000 0.286 205 L C 0.226 176.977 176.870 -0.198 0.000 1.024 205 L CA -0.261 54.438 54.840 -0.236 0.000 0.826 205 L CB 1.539 43.370 42.059 -0.382 0.000 1.211 205 L HN 0.631 nan 8.230 nan 0.000 0.422 206 S N 3.581 119.191 115.700 -0.150 0.000 2.566 206 S HA 0.920 5.405 4.470 0.025 0.000 0.298 206 S C -0.258 174.310 174.600 -0.053 0.000 1.083 206 S CA -0.275 57.870 58.200 -0.091 0.000 0.978 206 S CB 1.929 65.095 63.200 -0.057 0.000 1.073 206 S HN 1.035 nan 8.310 nan 0.000 0.491 207 A N 2.376 125.202 122.820 0.010 0.000 3.204 207 A HA 0.582 4.917 4.320 0.025 0.000 0.327 207 A C -2.635 174.972 177.584 0.038 0.000 0.998 207 A CA -1.514 50.566 52.037 0.071 0.000 0.891 207 A CB -0.213 18.914 19.000 0.211 0.000 1.061 207 A HN 0.666 nan 8.150 nan 0.000 0.478 208 P HA 0.297 nan 4.420 nan 0.000 0.269 208 P C 0.113 177.398 177.300 -0.026 0.000 1.209 208 P CA 0.305 63.402 63.100 -0.005 0.000 0.776 208 P CB 1.027 32.714 31.700 -0.022 0.000 0.876 209 A N 3.438 126.245 122.820 -0.022 0.000 2.316 209 A HA 0.532 4.867 4.320 0.025 0.000 0.284 209 A C 0.231 177.707 177.584 -0.180 0.000 1.115 209 A CA -0.783 51.189 52.037 -0.109 0.000 0.812 209 A CB 0.035 18.971 19.000 -0.107 0.000 1.064 209 A HN 0.496 nan 8.150 nan 0.000 0.489 210 I N 1.755 122.163 120.570 -0.270 0.000 2.336 210 I HA 0.338 4.523 4.170 0.025 0.000 0.292 210 I C -0.095 175.828 176.117 -0.324 0.000 0.991 210 I CA -0.118 61.048 61.300 -0.223 0.000 1.227 210 I CB 0.998 38.872 38.000 -0.210 0.000 1.366 210 I HN 0.773 nan 8.210 nan 0.000 0.466 211 H N 2.537 121.637 119.070 0.051 0.000 2.812 211 H HA 0.548 5.119 4.556 0.025 0.000 0.355 211 H C 0.535 175.904 175.328 0.067 0.000 1.207 211 H CA -0.165 55.918 56.048 0.059 0.000 1.217 211 H CB 1.849 31.633 29.762 0.037 0.000 1.874 211 H HN 0.773 nan 8.280 nan 0.000 0.581 212 G N 1.618 110.539 108.800 0.203 0.000 2.314 212 G HA2 -0.283 3.692 3.960 0.025 0.000 0.292 212 G HA3 -0.283 3.692 3.960 0.025 0.000 0.292 212 G C -0.370 174.593 174.900 0.106 0.000 1.059 212 G CA -0.027 45.139 45.100 0.110 0.000 0.982 212 G HN 0.436 nan 8.290 nan 0.000 0.505 213 K N -0.762 119.697 120.400 0.097 0.000 2.258 213 K HA 0.422 4.757 4.320 0.025 0.000 0.264 213 K C 1.511 178.115 176.600 0.007 0.000 1.007 213 K CA -0.411 55.927 56.287 0.085 0.000 0.941 213 K CB 1.613 34.169 32.500 0.092 0.000 0.966 213 K HN 0.018 nan 8.250 nan 0.000 0.480 214 V N 1.289 121.205 119.914 0.004 0.000 2.346 214 V HA -0.046 4.088 4.120 0.025 0.000 0.244 214 V C 1.055 177.168 176.094 0.032 0.000 1.037 214 V CA 1.711 64.012 62.300 0.002 0.000 1.029 214 V CB 0.064 31.884 31.823 -0.004 0.000 0.663 214 V HN 0.948 nan 8.190 nan 0.000 0.454 215 G N -2.036 106.770 108.800 0.010 0.000 2.644 215 G HA2 0.539 4.514 3.960 0.025 0.000 0.307 215 G HA3 0.539 4.514 3.960 0.025 0.000 0.307 215 G C -0.318 174.620 174.900 0.063 0.000 1.250 215 G CA -0.778 44.364 45.100 0.070 0.000 0.996 215 G HN 0.213 nan 8.290 nan 0.000 0.489 216 L N -0.814 120.484 121.223 0.125 0.000 3.678 216 L HA -0.220 4.135 4.340 0.025 0.000 0.425 216 L C 1.964 178.884 176.870 0.085 0.000 1.240 216 L CA 0.035 54.922 54.840 0.079 0.000 0.876 216 L CB -0.891 41.172 42.059 0.006 0.000 1.766 216 L HN 0.680 nan 8.230 nan 0.000 0.917 217 R N 0.310 120.875 120.500 0.108 0.000 2.235 217 R HA 0.034 4.389 4.340 0.025 0.000 0.213 217 R C 2.047 178.336 176.300 -0.018 0.000 1.059 217 R CA 1.047 57.092 56.100 -0.093 0.000 0.997 217 R CB -0.007 29.935 30.300 -0.597 0.000 0.884 217 R HN 0.576 nan 8.270 nan 0.000 0.462 218 A N 0.820 123.662 122.820 0.038 0.000 2.238 218 A HA 0.023 4.358 4.320 0.025 0.000 0.208 218 A C 0.707 178.271 177.584 -0.033 0.000 1.177 218 A CA 0.212 52.214 52.037 -0.059 0.000 0.804 218 A CB 0.123 18.913 19.000 -0.350 0.000 0.823 218 A HN 0.189 nan 8.150 nan 0.000 0.482 219 S N -0.401 115.315 115.700 0.028 0.000 2.502 219 S HA 0.601 5.086 4.470 0.025 0.000 0.304 219 S C -0.493 174.185 174.600 0.129 0.000 1.097 219 S CA -0.699 57.561 58.200 0.100 0.000 1.045 219 S CB 0.917 64.176 63.200 0.098 0.000 1.019 219 S HN 0.392 nan 8.310 nan 0.000 0.481 220 I N 4.343 125.008 120.570 0.159 0.000 2.556 220 I HA 0.392 4.577 4.170 0.025 0.000 0.284 220 I C -0.350 175.839 176.117 0.120 0.000 1.114 220 I CA 0.837 62.213 61.300 0.127 0.000 1.418 220 I CB 0.827 38.911 38.000 0.141 0.000 1.394 220 I HN 0.806 nan 8.210 nan 0.000 0.552 221 T N 5.428 120.029 114.554 0.079 0.000 2.900 221 T HA 0.815 5.180 4.350 0.025 0.000 0.295 221 T C -0.086 174.623 174.700 0.014 0.000 1.044 221 T CA -0.419 61.750 62.100 0.115 0.000 0.995 221 T CB 1.756 70.776 68.868 0.254 0.000 1.072 221 T HN 0.865 nan 8.240 nan 0.000 0.473 222 G N 0.903 109.713 108.800 0.016 0.000 2.772 222 G HA2 0.669 4.644 3.960 0.025 0.000 0.284 222 G HA3 0.669 4.644 3.960 0.025 0.000 0.284 222 G C -1.608 173.252 174.900 -0.068 0.000 1.217 222 G CA -0.753 44.310 45.100 -0.061 0.000 0.831 222 G HN 0.625 nan 8.290 nan 0.000 0.523 223 E N -1.049 119.111 120.200 -0.067 0.000 2.264 223 E HA 0.650 5.014 4.350 0.025 0.000 0.260 223 E C -1.031 175.580 176.600 0.018 0.000 0.961 223 E CA -0.701 55.662 56.400 -0.062 0.000 0.834 223 E CB 2.702 32.340 29.700 -0.104 0.000 1.230 223 E HN 0.260 nan 8.360 nan 0.000 0.412 224 I N 1.537 122.117 120.570 0.017 0.000 2.439 224 I HA 0.225 4.410 4.170 0.025 0.000 0.283 224 I C -1.084 175.011 176.117 -0.037 0.000 1.023 224 I CA -0.819 60.498 61.300 0.028 0.000 1.100 224 I CB 1.666 39.718 38.000 0.086 0.000 1.238 224 I HN 0.127 nan 8.210 nan 0.000 0.445 225 V N 7.417 127.293 119.914 -0.064 0.000 2.328 225 V HA 0.374 4.509 4.120 0.025 0.000 0.278 225 V C 0.094 176.127 176.094 -0.100 0.000 1.021 225 V CA -0.442 61.814 62.300 -0.074 0.000 0.838 225 V CB 1.362 33.147 31.823 -0.063 0.000 0.999 225 V HN 0.495 nan 8.190 nan 0.000 0.447 226 L N 4.408 125.570 121.223 -0.102 0.000 2.265 226 L HA 0.535 4.890 4.340 0.025 0.000 0.289 226 L C -0.395 176.418 176.870 -0.095 0.000 1.033 226 L CA -0.181 54.586 54.840 -0.121 0.000 0.814 226 L CB 1.309 43.283 42.059 -0.141 0.000 1.203 226 L HN 0.556 nan 8.230 nan 0.000 0.423 227 D N 4.777 125.124 120.400 -0.087 0.000 2.432 227 D HA 0.129 4.784 4.640 0.025 0.000 0.265 227 D C 0.009 176.275 176.300 -0.056 0.000 1.160 227 D CA -0.308 53.654 54.000 -0.064 0.000 0.911 227 D CB 0.483 41.251 40.800 -0.055 0.000 1.052 227 D HN 0.511 nan 8.370 nan 0.000 0.508 228 E N 0.859 121.026 120.200 -0.054 0.000 2.228 228 E HA -0.218 4.147 4.350 0.025 0.000 0.213 228 E C -0.639 175.950 176.600 -0.019 0.000 1.282 228 E CA 0.486 56.866 56.400 -0.033 0.000 0.707 228 E CB -0.932 28.756 29.700 -0.019 0.000 1.150 228 E HN 0.499 nan 8.360 nan 0.000 0.362 229 A N 1.199 123.987 122.820 -0.053 0.000 2.363 229 A HA 0.444 4.779 4.320 0.025 0.000 0.270 229 A C -0.304 177.280 177.584 -0.001 0.000 1.121 229 A CA -0.351 51.657 52.037 -0.049 0.000 0.800 229 A CB 0.290 19.213 19.000 -0.128 0.000 1.052 229 A HN 0.323 nan 8.150 nan 0.000 0.493 230 F N 3.887 123.790 119.950 -0.078 0.000 2.424 230 F HA 0.510 5.052 4.527 0.025 0.000 0.356 230 F C -0.454 175.331 175.800 -0.026 0.000 1.110 230 F CA -0.439 57.533 58.000 -0.047 0.000 1.161 230 F CB 0.984 39.963 39.000 -0.036 0.000 1.115 230 F HN 0.246 nan 8.300 nan 0.000 0.507 231 V N 8.808 128.179 119.914 -0.905 0.000 2.350 231 V HA 0.336 4.471 4.120 0.025 0.000 0.285 231 V C -2.103 173.432 176.094 -0.932 0.000 1.014 231 V CA -2.064 59.815 62.300 -0.701 0.000 0.831 231 V CB 1.214 32.892 31.823 -0.242 0.000 1.000 231 V HN 0.667 nan 8.190 nan 0.000 0.433 232 P HA 0.005 nan 4.420 nan 0.000 0.267 232 P C 0.861 178.149 177.300 -0.019 0.000 1.201 232 P CA 0.097 63.016 63.100 -0.301 0.000 0.775 232 P CB 0.734 32.404 31.700 -0.049 0.000 0.854 233 E N 1.870 122.112 120.200 0.070 0.000 2.409 233 E HA -0.171 4.194 4.350 0.025 0.000 0.198 233 E C 1.019 177.699 176.600 0.133 0.000 1.024 233 E CA 0.794 57.289 56.400 0.158 0.000 0.861 233 E CB 0.140 29.879 29.700 0.064 0.000 0.788 233 E HN 0.522 nan 8.360 nan 0.000 0.521 234 E N -0.761 119.490 120.200 0.085 0.000 2.463 234 E HA 0.007 4.371 4.350 0.025 0.000 0.193 234 E C 0.461 177.100 176.600 0.065 0.000 1.041 234 E CA -0.015 56.427 56.400 0.070 0.000 0.879 234 E CB 0.021 29.764 29.700 0.073 0.000 0.997 234 E HN -0.003 nan 8.360 nan 0.000 0.478 235 N N 0.874 119.603 118.700 0.049 0.000 2.187 235 N HA 0.226 4.981 4.740 0.025 0.000 0.212 235 N C -0.174 175.298 175.510 -0.064 0.000 1.152 235 N CA -0.159 52.900 53.050 0.015 0.000 0.872 235 N CB 1.073 39.561 38.487 0.002 0.000 1.025 235 N HN 0.273 nan 8.380 nan 0.000 0.514 236 I N 1.500 122.012 120.570 -0.095 0.000 2.395 236 I HA 0.085 4.270 4.170 0.025 0.000 0.289 236 I C -0.463 175.469 176.117 -0.308 0.000 1.023 236 I CA -0.724 60.368 61.300 -0.346 0.000 1.350 236 I CB 0.767 38.497 38.000 -0.452 0.000 1.409 236 I HN -0.240 nan 8.210 nan 0.000 0.507 237 L N 10.998 131.979 121.223 -0.404 0.000 2.654 237 L HA 0.087 4.442 4.340 0.025 0.000 0.271 237 L C -1.633 175.076 176.870 -0.268 0.000 1.169 237 L CA -0.973 53.711 54.840 -0.260 0.000 0.947 237 L CB -0.186 41.727 42.059 -0.243 0.000 1.232 237 L HN 0.488 nan 8.230 nan 0.000 0.486 238 P HA -0.045 nan 4.420 nan 0.000 0.222 238 P C 0.282 177.302 177.300 -0.466 0.000 1.153 238 P CA 1.206 64.039 63.100 -0.444 0.000 0.798 238 P CB 0.213 31.503 31.700 -0.685 0.000 0.796 239 H N -1.913 117.158 119.070 0.000 0.000 2.469 239 H HA 0.487 5.049 4.556 0.010 0.000 0.286 239 H C -0.396 174.918 175.328 -0.024 0.000 1.106 239 H CA -0.418 55.652 56.048 0.036 0.000 1.055 239 H CB 0.428 30.256 29.762 0.109 0.000 1.618 239 H HN -0.113 nan 8.280 nan 0.000 0.559 240 V N 0.682 120.529 119.914 -0.111 0.000 3.000 240 V HA 0.370 4.504 4.120 0.025 0.000 0.300 240 V C -1.744 174.220 176.094 -0.217 0.000 1.251 240 V CA -0.758 61.357 62.300 -0.309 0.000 0.972 240 V CB 2.403 33.626 31.823 -1.001 0.000 1.065 240 V HN 0.216 nan 8.190 nan 0.000 0.431 241 K N 3.548 123.843 120.400 -0.176 0.000 2.498 241 K HA 0.790 5.124 4.320 0.025 0.000 0.254 241 K C 0.022 176.559 176.600 -0.105 0.000 0.933 241 K CA -0.038 56.182 56.287 -0.112 0.000 0.806 241 K CB 2.078 34.531 32.500 -0.078 0.000 1.301 241 K HN 1.550 nan 8.250 nan 0.000 0.432 242 G N 1.229 109.984 108.800 -0.076 0.000 2.593 242 G HA2 -0.266 3.709 3.960 0.025 0.000 0.237 242 G HA3 -0.266 3.709 3.960 0.025 0.000 0.237 242 G C 0.294 175.122 174.900 -0.120 0.000 1.312 242 G CA -0.504 44.547 45.100 -0.081 0.000 0.896 242 G HN 0.369 nan 8.290 nan 0.000 0.574 243 L N 0.907 122.061 121.223 -0.116 0.000 2.131 243 L HA 0.010 4.365 4.340 0.025 0.000 0.210 243 L C 3.002 179.816 176.870 -0.093 0.000 1.092 243 L CA 2.565 57.332 54.840 -0.122 0.000 0.759 243 L CB -1.301 40.674 42.059 -0.140 0.000 0.903 243 L HN 0.745 nan 8.230 nan 0.000 0.435 244 R N -0.279 120.168 120.500 -0.087 0.000 2.127 244 R HA -0.165 4.190 4.340 0.025 0.000 0.238 244 R C 2.149 178.445 176.300 -0.005 0.000 1.134 244 R CA 1.389 57.490 56.100 0.002 0.000 0.975 244 R CB -0.281 30.006 30.300 -0.022 0.000 0.865 244 R HN 0.413 nan 8.270 nan 0.000 0.447 245 G N 1.143 109.794 108.800 -0.250 0.000 2.575 245 G HA2 -0.193 3.782 3.960 0.025 0.000 0.215 245 G HA3 -0.193 3.782 3.960 0.025 0.000 0.215 245 G C -1.022 173.656 174.900 -0.370 0.000 1.262 245 G CA 0.617 45.469 45.100 -0.414 0.000 0.807 245 G HN 0.328 nan 8.290 nan 0.000 0.567 246 P HA -0.120 nan 4.420 nan 0.000 0.216 246 P C 1.602 178.858 177.300 -0.073 0.000 1.150 246 P CA 0.769 63.505 63.100 -0.606 0.000 0.843 246 P CB -0.125 31.202 31.700 -0.622 0.000 0.787 247 F N 0.420 120.290 119.950 -0.134 0.000 2.134 247 F HA -0.179 4.362 4.527 0.023 0.000 0.299 247 F C 1.941 177.770 175.800 0.048 0.000 1.097 247 F CA 1.763 59.746 58.000 -0.029 0.000 1.264 247 F CB -1.126 37.851 39.000 -0.039 0.000 1.001 247 F HN -0.149 nan 8.300 nan 0.000 0.479 248 T N -0.257 114.386 114.554 0.149 0.000 2.803 248 T HA -0.227 4.137 4.350 0.025 0.000 0.269 248 T C 2.064 176.772 174.700 0.012 0.000 1.052 248 T CA 1.520 63.694 62.100 0.124 0.000 1.136 248 T CB -0.989 68.118 68.868 0.399 0.000 0.864 248 T HN 0.427 nan 8.240 nan 0.000 0.467 249 C N 0.626 119.956 119.300 0.051 0.000 2.500 249 C HA 0.233 4.708 4.460 0.025 0.000 0.279 249 C C 2.675 177.590 174.990 -0.125 0.000 1.288 249 C CA -0.120 58.905 59.018 0.012 0.000 1.710 249 C CB -1.298 26.506 27.740 0.106 0.000 2.052 249 C HN 0.490 nan 8.230 nan 0.000 0.488 250 L N 1.559 122.678 121.223 -0.173 0.000 2.046 250 L HA -0.152 4.203 4.340 0.025 0.000 0.208 250 L C 2.448 179.206 176.870 -0.188 0.000 1.077 250 L CA 1.750 56.487 54.840 -0.172 0.000 0.747 250 L CB -0.774 41.211 42.059 -0.124 0.000 0.896 250 L HN 0.421 nan 8.230 nan 0.000 0.432 251 N N -0.609 117.873 118.700 -0.362 0.000 2.149 251 N HA -0.219 4.535 4.740 0.025 0.000 0.188 251 N C 2.017 177.473 175.510 -0.090 0.000 1.019 251 N CA 1.595 54.454 53.050 -0.318 0.000 0.857 251 N CB -0.028 38.155 38.487 -0.506 0.000 0.997 251 N HN 0.140 nan 8.380 nan 0.000 0.426 252 S N -0.910 114.769 115.700 -0.036 0.000 2.355 252 S HA 0.035 4.519 4.470 0.025 0.000 0.222 252 S C 1.954 176.686 174.600 0.219 0.000 1.031 252 S CA 1.142 59.413 58.200 0.118 0.000 0.993 252 S CB -0.636 62.635 63.200 0.118 0.000 0.859 252 S HN 0.497 nan 8.310 nan 0.000 0.453 253 A N 1.740 124.625 122.820 0.107 0.000 1.908 253 A HA -0.091 4.243 4.320 0.025 0.000 0.218 253 A C 2.205 179.833 177.584 0.072 0.000 1.181 253 A CA 1.501 53.598 52.037 0.101 0.000 0.627 253 A CB -0.610 18.392 19.000 0.004 0.000 0.818 253 A HN 0.624 nan 8.150 nan 0.000 0.445 254 R N -2.262 118.263 120.500 0.041 0.000 2.120 254 R HA -0.138 4.217 4.340 0.025 0.000 0.234 254 R C 2.115 178.429 176.300 0.024 0.000 1.123 254 R CA 1.530 57.637 56.100 0.011 0.000 0.975 254 R CB -0.512 29.776 30.300 -0.019 0.000 0.866 254 R HN 0.747 nan 8.270 nan 0.000 0.446 255 Y N 0.832 121.115 120.300 -0.028 0.000 2.181 255 Y HA -0.177 4.388 4.550 0.026 0.000 0.288 255 Y C 2.276 178.177 175.900 0.002 0.000 1.146 255 Y CA 1.680 59.781 58.100 0.002 0.000 1.164 255 Y CB -0.382 38.091 38.460 0.021 0.000 0.982 255 Y HN 0.043 nan 8.280 nan 0.000 0.515 256 G N 0.256 108.954 108.800 -0.169 0.000 2.394 256 G HA2 -0.215 3.760 3.960 0.025 0.000 0.214 256 G HA3 -0.215 3.760 3.960 0.025 0.000 0.214 256 G C 1.621 176.394 174.900 -0.211 0.000 1.176 256 G CA 1.108 45.947 45.100 -0.436 0.000 0.786 256 G HN 0.479 nan 8.290 nan 0.000 0.533 257 I N 1.706 122.219 120.570 -0.095 0.000 2.248 257 I HA -0.233 3.952 4.170 0.025 0.000 0.248 257 I C 3.218 179.279 176.117 -0.093 0.000 1.107 257 I CA 1.051 62.317 61.300 -0.058 0.000 1.373 257 I CB -0.134 37.854 38.000 -0.020 0.000 1.055 257 I HN 0.234 nan 8.210 nan 0.000 0.418 258 A N -0.302 122.431 122.820 -0.146 0.000 1.972 258 A HA -0.202 4.133 4.320 0.025 0.000 0.219 258 A C 1.965 179.402 177.584 -0.244 0.000 1.169 258 A CA 1.260 53.174 52.037 -0.205 0.000 0.635 258 A CB -0.846 18.010 19.000 -0.240 0.000 0.810 258 A HN 0.547 nan 8.150 nan 0.000 0.446 259 W N -0.444 120.638 121.300 -0.364 0.000 2.480 259 W HA 0.150 4.825 4.660 0.024 0.000 0.299 259 W C 2.556 178.957 176.519 -0.195 0.000 1.187 259 W CA 0.998 58.163 57.345 -0.299 0.000 1.347 259 W CB -0.637 28.585 29.460 -0.396 0.000 1.121 259 W HN 0.337 nan 8.180 nan 0.000 0.533 260 G N 0.422 109.265 108.800 0.071 0.000 2.476 260 G HA2 -0.304 3.671 3.960 0.025 0.000 0.218 260 G HA3 -0.304 3.671 3.960 0.025 0.000 0.218 260 G C 1.647 176.550 174.900 0.007 0.000 1.164 260 G CA 1.657 46.779 45.100 0.036 0.000 0.768 260 G HN 0.303 nan 8.290 nan 0.000 0.560 261 A N 0.460 123.261 122.820 -0.031 0.000 1.978 261 A HA 0.031 4.366 4.320 0.025 0.000 0.220 261 A C 2.421 179.961 177.584 -0.074 0.000 1.170 261 A CA 1.426 53.429 52.037 -0.057 0.000 0.636 261 A CB -0.367 18.587 19.000 -0.076 0.000 0.810 261 A HN 0.391 nan 8.150 nan 0.000 0.448 262 L N -0.979 120.198 121.223 -0.075 0.000 2.217 262 L HA -0.064 4.291 4.340 0.025 0.000 0.211 262 L C 2.759 179.608 176.870 -0.036 0.000 1.107 262 L CA 0.736 55.527 54.840 -0.081 0.000 0.783 262 L CB -0.665 41.319 42.059 -0.124 0.000 0.919 262 L HN 0.487 nan 8.230 nan 0.000 0.442 263 G N -0.134 108.668 108.800 0.003 0.000 2.433 263 G HA2 -0.255 3.719 3.960 0.025 0.000 0.216 263 G HA3 -0.255 3.719 3.960 0.025 0.000 0.216 263 G C 1.800 176.658 174.900 -0.071 0.000 1.186 263 G CA 0.770 45.880 45.100 0.017 0.000 0.779 263 G HN 0.436 nan 8.290 nan 0.000 0.543 264 A N 1.124 123.869 122.820 -0.125 0.000 1.940 264 A HA 0.185 4.520 4.320 0.025 0.000 0.219 264 A C 2.782 180.159 177.584 -0.345 0.000 1.176 264 A CA 2.448 54.274 52.037 -0.352 0.000 0.631 264 A CB -0.733 18.130 19.000 -0.229 0.000 0.814 264 A HN 0.827 nan 8.150 nan 0.000 0.446 265 A N -0.592 122.121 122.820 -0.179 0.000 1.929 265 A HA -0.091 4.243 4.320 0.025 0.000 0.216 265 A C 1.896 179.436 177.584 -0.074 0.000 1.176 265 A CA 1.531 53.490 52.037 -0.131 0.000 0.628 265 A CB -0.434 18.500 19.000 -0.110 0.000 0.816 265 A HN 0.614 nan 8.150 nan 0.000 0.444 266 E N 0.008 120.169 120.200 -0.065 0.000 2.077 266 E HA -0.128 4.236 4.350 0.025 0.000 0.193 266 E C 2.327 178.774 176.600 -0.255 0.000 0.989 266 E CA 1.413 57.751 56.400 -0.103 0.000 0.800 266 E CB -0.109 29.554 29.700 -0.062 0.000 0.746 266 E HN 0.596 nan 8.360 nan 0.000 0.452 267 S N 0.267 115.886 115.700 -0.135 0.000 2.353 267 S HA -0.205 4.280 4.470 0.025 0.000 0.222 267 S C 2.181 176.756 174.600 -0.042 0.000 1.035 267 S CA 1.223 59.389 58.200 -0.055 0.000 1.025 267 S CB -0.427 62.720 63.200 -0.088 0.000 0.902 267 S HN 0.426 nan 8.310 nan 0.000 0.440 268 C N 0.329 119.562 119.300 -0.111 0.000 2.422 268 C HA -0.078 4.397 4.460 0.025 0.000 0.279 268 C C 2.239 177.273 174.990 0.074 0.000 1.305 268 C CA 0.063 59.065 59.018 -0.027 0.000 1.757 268 C CB -1.473 26.231 27.740 -0.060 0.000 1.962 268 C HN 0.844 nan 8.230 nan 0.000 0.499 269 W N 1.467 122.684 121.300 -0.139 0.000 2.413 269 W HA -0.068 4.607 4.660 0.025 0.000 0.315 269 W C 2.398 178.931 176.519 0.023 0.000 1.186 269 W CA 1.691 58.981 57.345 -0.092 0.000 1.326 269 W CB -1.375 27.993 29.460 -0.153 0.000 1.153 269 W HN 0.484 nan 8.180 nan 0.000 0.489 270 H N -0.289 118.722 119.070 -0.098 0.000 2.357 270 H HA -0.236 4.334 4.556 0.025 0.000 0.296 270 H C 2.239 177.524 175.328 -0.073 0.000 1.108 270 H CA 2.196 58.126 56.048 -0.197 0.000 1.273 270 H CB -0.288 29.405 29.762 -0.116 0.000 1.367 270 H HN 0.173 nan 8.280 nan 0.000 0.498 271 I N 0.372 121.003 120.570 0.102 0.000 2.202 271 I HA -0.228 3.957 4.170 0.025 0.000 0.242 271 I C 2.780 178.929 176.117 0.053 0.000 1.091 271 I CA 0.784 62.122 61.300 0.063 0.000 1.368 271 I CB -0.269 37.751 38.000 0.032 0.000 1.058 271 I HN 0.301 nan 8.210 nan 0.000 0.410 272 A N 0.865 123.714 122.820 0.049 0.000 1.917 272 A HA -0.291 4.044 4.320 0.025 0.000 0.219 272 A C 2.443 180.092 177.584 0.107 0.000 1.182 272 A CA 2.168 54.240 52.037 0.058 0.000 0.633 272 A CB -0.757 18.292 19.000 0.082 0.000 0.819 272 A HN 0.415 nan 8.150 nan 0.000 0.448 273 R N -0.918 119.624 120.500 0.071 0.000 2.096 273 R HA -0.206 4.149 4.340 0.025 0.000 0.235 273 R C 2.303 178.587 176.300 -0.027 0.000 1.127 273 R CA 1.914 58.008 56.100 -0.009 0.000 0.968 273 R CB -0.269 29.924 30.300 -0.179 0.000 0.861 273 R HN 0.528 nan 8.270 nan 0.000 0.440 274 Q N -0.315 119.485 119.800 0.001 0.000 2.079 274 Q HA -0.197 4.158 4.340 0.025 0.000 0.200 274 Q C 1.740 177.758 176.000 0.031 0.000 0.974 274 Q CA 1.790 57.592 55.803 -0.002 0.000 0.840 274 Q CB -0.518 28.231 28.738 0.018 0.000 0.898 274 Q HN 0.541 nan 8.270 nan 0.000 0.430 275 Y N 0.097 120.369 120.300 -0.047 0.000 2.207 275 Y HA -0.195 4.370 4.550 0.025 0.000 0.287 275 Y C 1.897 177.773 175.900 -0.040 0.000 1.156 275 Y CA 1.833 59.906 58.100 -0.045 0.000 1.182 275 Y CB -0.103 38.321 38.460 -0.060 0.000 0.979 275 Y HN 0.128 nan 8.280 nan 0.000 0.521 276 V N -2.535 117.436 119.914 0.094 0.000 2.871 276 V HA -0.129 4.006 4.120 0.025 0.000 0.256 276 V C 1.935 177.983 176.094 -0.077 0.000 1.082 276 V CA 1.151 63.456 62.300 0.007 0.000 1.105 276 V CB -0.691 31.177 31.823 0.076 0.000 0.713 276 V HN 0.333 nan 8.190 nan 0.000 0.473 277 L N 1.102 122.276 121.223 -0.081 0.000 2.072 277 L HA 0.060 4.415 4.340 0.025 0.000 0.205 277 L C 2.274 179.080 176.870 -0.107 0.000 1.079 277 L CA 1.915 56.701 54.840 -0.089 0.000 0.752 277 L CB -1.220 40.786 42.059 -0.088 0.000 0.906 277 L HN 0.346 nan 8.230 nan 0.000 0.436 278 D N -1.127 119.191 120.400 -0.137 0.000 2.234 278 D HA -0.046 4.609 4.640 0.025 0.000 0.205 278 D C 1.236 177.417 176.300 -0.198 0.000 0.962 278 D CA 0.441 54.353 54.000 -0.146 0.000 0.855 278 D CB 0.179 40.902 40.800 -0.128 0.000 0.951 278 D HN 0.136 nan 8.370 nan 0.000 0.500 279 R N 0.834 121.151 120.500 -0.306 0.000 2.490 279 R HA 0.285 4.640 4.340 0.025 0.000 0.278 279 R C -0.382 175.813 176.300 -0.175 0.000 1.069 279 R CA -0.249 55.663 56.100 -0.312 0.000 1.080 279 R CB 0.712 30.690 30.300 -0.537 0.000 1.030 279 R HN -0.237 nan 8.270 nan 0.000 0.491 280 K N 1.745 122.065 120.400 -0.134 0.000 2.259 280 K HA 0.319 4.654 4.320 0.025 0.000 0.252 280 K C -0.900 175.646 176.600 -0.090 0.000 0.936 280 K CA -0.576 55.659 56.287 -0.086 0.000 0.810 280 K CB 1.933 34.392 32.500 -0.069 0.000 1.143 280 K HN 0.298 nan 8.250 nan 0.000 0.427 281 Q N 2.351 122.119 119.800 -0.054 0.000 2.281 281 Q HA 0.282 4.637 4.340 0.025 0.000 0.263 281 Q C -1.069 174.949 176.000 0.030 0.000 0.989 281 Q CA -0.466 55.273 55.803 -0.107 0.000 0.852 281 Q CB 1.256 29.948 28.738 -0.076 0.000 1.337 281 Q HN 0.627 nan 8.270 nan 0.000 0.418 282 F N 1.484 121.428 119.950 -0.009 0.000 3.091 282 F HA -0.330 4.212 4.527 0.025 0.000 0.288 282 F C 1.209 177.002 175.800 -0.012 0.000 0.907 282 F CA 1.393 59.388 58.000 -0.008 0.000 1.028 282 F CB -1.897 37.100 39.000 -0.006 0.000 1.022 282 F HN 0.960 nan 8.300 nan 0.000 0.665 283 G N -0.958 107.882 108.800 0.067 0.000 2.900 283 G HA2 -0.390 3.585 3.960 0.025 0.000 0.223 283 G HA3 -0.390 3.585 3.960 0.025 0.000 0.223 283 G C 0.644 175.564 174.900 0.033 0.000 1.293 283 G CA 0.111 45.236 45.100 0.042 0.000 0.792 283 G HN 0.547 nan 8.290 nan 0.000 0.527 284 R N 2.498 123.035 120.500 0.062 0.000 2.679 284 R HA 0.350 4.705 4.340 0.025 0.000 0.268 284 R C -2.025 174.289 176.300 0.023 0.000 1.044 284 R CA -0.669 55.456 56.100 0.042 0.000 1.105 284 R CB 0.219 30.553 30.300 0.057 0.000 0.989 284 R HN 0.336 nan 8.270 nan 0.000 0.447 285 P HA -0.061 nan 4.420 nan 0.000 0.272 285 P C 0.469 177.765 177.300 -0.007 0.000 1.240 285 P CA -0.278 62.808 63.100 -0.023 0.000 0.791 285 P CB 0.611 32.289 31.700 -0.036 0.000 0.978 286 L N 2.336 123.543 121.223 -0.026 0.000 2.131 286 L HA -0.141 4.213 4.340 0.025 0.000 0.210 286 L C 2.535 179.414 176.870 0.015 0.000 1.092 286 L CA 2.085 56.927 54.840 0.004 0.000 0.759 286 L CB -1.774 40.278 42.059 -0.013 0.000 0.903 286 L HN 0.482 nan 8.230 nan 0.000 0.435 287 A N -0.816 122.000 122.820 -0.007 0.000 2.084 287 A HA -0.169 4.166 4.320 0.025 0.000 0.221 287 A C 2.305 179.887 177.584 -0.002 0.000 1.161 287 A CA 1.624 53.656 52.037 -0.009 0.000 0.653 287 A CB -0.856 18.123 19.000 -0.035 0.000 0.802 287 A HN 0.485 nan 8.150 nan 0.000 0.457 288 A N -0.486 122.337 122.820 0.004 0.000 2.208 288 A HA 0.048 4.383 4.320 0.025 0.000 0.209 288 A C 1.096 178.688 177.584 0.014 0.000 1.161 288 A CA 0.171 52.212 52.037 0.007 0.000 0.782 288 A CB -0.427 18.578 19.000 0.008 0.000 0.816 288 A HN 0.607 nan 8.150 nan 0.000 0.477 289 N N 0.226 118.940 118.700 0.025 0.000 2.520 289 N HA 0.042 4.797 4.740 0.025 0.000 0.273 289 N C 0.536 176.057 175.510 0.018 0.000 1.155 289 N CA -0.026 53.041 53.050 0.028 0.000 0.967 289 N CB 0.692 39.209 38.487 0.049 0.000 1.092 289 N HN 0.437 nan 8.380 nan 0.000 0.457 290 Q N 1.778 121.584 119.800 0.010 0.000 2.046 290 Q HA -0.138 4.217 4.340 0.025 0.000 0.200 290 Q C 1.645 177.650 176.000 0.007 0.000 0.975 290 Q CA 1.063 56.868 55.803 0.004 0.000 0.836 290 Q CB -0.027 28.709 28.738 -0.003 0.000 0.896 290 Q HN 0.559 nan 8.270 nan 0.000 0.428 291 L N 0.866 122.096 121.223 0.011 0.000 2.083 291 L HA -0.177 4.178 4.340 0.025 0.000 0.209 291 L C 1.946 178.827 176.870 0.017 0.000 1.083 291 L CA 1.514 56.361 54.840 0.012 0.000 0.752 291 L CB -0.573 41.495 42.059 0.016 0.000 0.899 291 L HN 0.247 nan 8.230 nan 0.000 0.433 292 I N -0.647 119.939 120.570 0.027 0.000 2.286 292 I HA -0.273 3.912 4.170 0.025 0.000 0.248 292 I C 2.498 178.633 176.117 0.031 0.000 1.115 292 I CA 1.183 62.504 61.300 0.035 0.000 1.392 292 I CB -1.178 36.850 38.000 0.046 0.000 1.065 292 I HN 0.460 nan 8.210 nan 0.000 0.418 293 Q N 0.259 120.072 119.800 0.022 0.000 2.123 293 Q HA -0.161 4.194 4.340 0.025 0.000 0.199 293 Q C 2.193 178.202 176.000 0.015 0.000 0.966 293 Q CA 0.950 56.766 55.803 0.021 0.000 0.845 293 Q CB -0.053 28.692 28.738 0.013 0.000 0.907 293 Q HN 0.491 nan 8.270 nan 0.000 0.439 294 K N 1.227 121.630 120.400 0.005 0.000 2.020 294 K HA -0.176 4.158 4.320 0.025 0.000 0.212 294 K C 2.051 178.644 176.600 -0.013 0.000 1.050 294 K CA 1.386 57.670 56.287 -0.006 0.000 0.929 294 K CB -0.054 32.441 32.500 -0.010 0.000 0.714 294 K HN 0.103 nan 8.250 nan 0.000 0.443 295 K N 0.752 121.149 120.400 -0.006 0.000 2.063 295 K HA -0.121 4.214 4.320 0.025 0.000 0.208 295 K C 2.140 178.730 176.600 -0.018 0.000 1.048 295 K CA 1.203 57.481 56.287 -0.014 0.000 0.928 295 K CB -0.178 32.322 32.500 -0.001 0.000 0.713 295 K HN 0.117 nan 8.250 nan 0.000 0.442 296 L N 0.363 121.602 121.223 0.026 0.000 2.201 296 L HA -0.113 4.241 4.340 0.025 0.000 0.212 296 L C 2.557 179.424 176.870 -0.005 0.000 1.105 296 L CA 0.721 55.603 54.840 0.070 0.000 0.775 296 L CB -0.527 41.630 42.059 0.164 0.000 0.913 296 L HN 0.192 nan 8.230 nan 0.000 0.440 297 A N -0.007 122.809 122.820 -0.007 0.000 1.873 297 A HA -0.196 4.139 4.320 0.025 0.000 0.215 297 A C 1.954 179.478 177.584 -0.099 0.000 1.186 297 A CA 1.654 53.677 52.037 -0.023 0.000 0.616 297 A CB -0.446 18.550 19.000 -0.006 0.000 0.823 297 A HN 0.303 nan 8.150 nan 0.000 0.442 298 D N -0.334 120.006 120.400 -0.101 0.000 2.123 298 D HA -0.171 4.483 4.640 0.025 0.000 0.196 298 D C 1.994 178.165 176.300 -0.216 0.000 0.992 298 D CA 1.502 55.426 54.000 -0.127 0.000 0.833 298 D CB -0.314 40.428 40.800 -0.096 0.000 0.954 298 D HN 0.483 nan 8.370 nan 0.000 0.455 299 M N 0.144 119.567 119.600 -0.296 0.000 2.099 299 M HA -0.169 4.326 4.480 0.025 0.000 0.262 299 M C 2.364 178.180 176.300 -0.806 0.000 1.067 299 M CA 1.236 56.240 55.300 -0.494 0.000 1.124 299 M CB -0.169 32.103 32.600 -0.547 0.000 1.353 299 M HN -0.046 nan 8.290 nan 0.000 0.410 300 Q N -0.326 118.939 119.800 -0.892 0.000 2.050 300 Q HA -0.168 4.187 4.340 0.025 0.000 0.202 300 Q C 1.718 177.467 176.000 -0.419 0.000 0.980 300 Q CA 2.150 57.416 55.803 -0.895 0.000 0.840 300 Q CB -0.002 28.548 28.738 -0.313 0.000 0.898 300 Q HN 0.444 nan 8.270 nan 0.000 0.424 301 T N 1.431 115.832 114.554 -0.255 0.000 2.622 301 T HA -0.171 4.194 4.350 0.025 0.000 0.266 301 T C 1.539 176.136 174.700 -0.173 0.000 1.047 301 T CA 1.555 63.564 62.100 -0.152 0.000 1.159 301 T CB -0.276 68.529 68.868 -0.106 0.000 0.863 301 T HN 0.367 nan 8.240 nan 0.000 0.422 302 E N 0.749 120.829 120.200 -0.201 0.000 2.153 302 E HA -0.044 4.321 4.350 0.025 0.000 0.194 302 E C 2.281 178.768 176.600 -0.190 0.000 0.988 302 E CA 0.762 57.057 56.400 -0.176 0.000 0.811 302 E CB -0.403 29.197 29.700 -0.166 0.000 0.746 302 E HN 0.537 nan 8.360 nan 0.000 0.466 303 I N 0.996 121.418 120.570 -0.247 0.000 2.252 303 I HA -0.220 3.965 4.170 0.025 0.000 0.245 303 I C 2.349 178.372 176.117 -0.156 0.000 1.102 303 I CA 1.205 62.379 61.300 -0.210 0.000 1.385 303 I CB -0.408 37.443 38.000 -0.249 0.000 1.064 303 I HN 0.048 nan 8.210 nan 0.000 0.414 304 T N 1.475 115.942 114.554 -0.145 0.000 2.652 304 T HA -0.148 4.217 4.350 0.025 0.000 0.267 304 T C 1.946 176.590 174.700 -0.094 0.000 1.039 304 T CA 1.373 63.423 62.100 -0.083 0.000 1.153 304 T CB -0.369 68.473 68.868 -0.044 0.000 0.863 304 T HN 0.230 nan 8.240 nan 0.000 0.428 305 L N 0.577 121.738 121.223 -0.103 0.000 2.093 305 L HA 0.026 4.381 4.340 0.025 0.000 0.208 305 L C 3.037 179.826 176.870 -0.135 0.000 1.085 305 L CA 1.273 56.052 54.840 -0.101 0.000 0.755 305 L CB -0.982 41.024 42.059 -0.089 0.000 0.904 305 L HN 0.363 nan 8.230 nan 0.000 0.435 306 G N 0.166 108.868 108.800 -0.162 0.000 2.422 306 G HA2 -0.190 3.785 3.960 0.025 0.000 0.218 306 G HA3 -0.190 3.785 3.960 0.025 0.000 0.218 306 G C 1.647 176.373 174.900 -0.291 0.000 1.146 306 G CA 0.450 45.425 45.100 -0.208 0.000 0.769 306 G HN 0.200 nan 8.290 nan 0.000 0.547 307 L N -0.083 120.975 121.223 -0.275 0.000 2.017 307 L HA -0.132 4.223 4.340 0.025 0.000 0.208 307 L C 3.205 179.902 176.870 -0.289 0.000 1.073 307 L CA 1.043 55.673 54.840 -0.349 0.000 0.745 307 L CB -0.389 41.549 42.059 -0.202 0.000 0.894 307 L HN 0.142 nan 8.230 nan 0.000 0.432 308 Q N -0.032 119.667 119.800 -0.168 0.000 2.135 308 Q HA -0.160 4.195 4.340 0.025 0.000 0.204 308 Q C 2.283 178.206 176.000 -0.129 0.000 0.981 308 Q CA 1.719 57.456 55.803 -0.111 0.000 0.856 308 Q CB -0.830 27.866 28.738 -0.070 0.000 0.902 308 Q HN 0.597 nan 8.270 nan 0.000 0.425 309 G N 0.880 109.580 108.800 -0.166 0.000 2.491 309 G HA2 -0.229 3.746 3.960 0.025 0.000 0.218 309 G HA3 -0.229 3.746 3.960 0.025 0.000 0.218 309 G C 1.572 176.356 174.900 -0.194 0.000 1.180 309 G CA 1.903 46.907 45.100 -0.159 0.000 0.774 309 G HN 0.395 nan 8.290 nan 0.000 0.562 310 V N -1.177 118.499 119.914 -0.396 0.000 2.591 310 V HA 0.109 4.244 4.120 0.025 0.000 0.249 310 V C 2.559 178.543 176.094 -0.183 0.000 1.053 310 V CA 1.314 63.294 62.300 -0.534 0.000 1.068 310 V CB -0.537 30.409 31.823 -1.461 0.000 0.689 310 V HN 0.202 nan 8.190 nan 0.000 0.462 311 L N 1.047 122.173 121.223 -0.162 0.000 1.994 311 L HA -0.059 4.296 4.340 0.025 0.000 0.208 311 L C 2.672 179.654 176.870 0.187 0.000 1.071 311 L CA 2.483 57.453 54.840 0.218 0.000 0.745 311 L CB -0.964 41.178 42.059 0.138 0.000 0.892 311 L HN 0.390 nan 8.230 nan 0.000 0.431 312 R N -0.101 120.444 120.500 0.075 0.000 2.080 312 R HA -0.175 4.180 4.340 0.025 0.000 0.236 312 R C 2.312 178.668 176.300 0.093 0.000 1.137 312 R CA 2.130 58.270 56.100 0.067 0.000 0.943 312 R CB -1.314 28.999 30.300 0.021 0.000 0.846 312 R HN 0.534 nan 8.270 nan 0.000 0.431 313 L N -0.233 121.049 121.223 0.100 0.000 2.081 313 L HA -0.146 4.208 4.340 0.025 0.000 0.212 313 L C 1.996 178.963 176.870 0.162 0.000 1.080 313 L CA 2.069 56.983 54.840 0.123 0.000 0.754 313 L CB -1.026 41.134 42.059 0.169 0.000 0.893 313 L HN 0.551 nan 8.230 nan 0.000 0.433 314 G N -0.571 108.431 108.800 0.338 0.000 2.421 314 G HA2 -0.262 3.713 3.960 0.025 0.000 0.216 314 G HA3 -0.262 3.713 3.960 0.025 0.000 0.216 314 G C 1.550 176.563 174.900 0.188 0.000 1.171 314 G CA 0.212 45.521 45.100 0.347 0.000 0.775 314 G HN 0.242 nan 8.290 nan 0.000 0.543 315 R N -0.031 120.572 120.500 0.170 0.000 2.105 315 R HA 0.025 4.380 4.340 0.025 0.000 0.239 315 R C 2.613 178.960 176.300 0.079 0.000 1.135 315 R CA 1.143 57.313 56.100 0.116 0.000 0.967 315 R CB -0.725 29.632 30.300 0.095 0.000 0.861 315 R HN 0.434 nan 8.270 nan 0.000 0.442 316 M N 0.136 119.769 119.600 0.055 0.000 2.254 316 M HA -0.090 4.404 4.480 0.025 0.000 0.265 316 M C 2.028 178.324 176.300 -0.007 0.000 1.066 316 M CA 1.485 56.799 55.300 0.023 0.000 1.123 316 M CB -0.115 32.492 32.600 0.013 0.000 1.388 316 M HN 0.004 nan 8.290 nan 0.000 0.425 317 K N 0.236 120.598 120.400 -0.063 0.000 2.062 317 K HA -0.116 4.219 4.320 0.025 0.000 0.205 317 K C 1.468 178.118 176.600 0.083 0.000 1.051 317 K CA 1.109 57.291 56.287 -0.174 0.000 0.941 317 K CB -0.067 32.016 32.500 -0.695 0.000 0.719 317 K HN 0.203 nan 8.250 nan 0.000 0.440 318 D N 0.979 121.503 120.400 0.206 0.000 2.178 318 D HA -0.147 4.508 4.640 0.025 0.000 0.201 318 D C 1.324 177.690 176.300 0.110 0.000 0.980 318 D CA 1.198 55.320 54.000 0.203 0.000 0.842 318 D CB 0.051 40.940 40.800 0.147 0.000 0.948 318 D HN 0.290 nan 8.370 nan 0.000 0.472 319 E N -0.540 119.707 120.200 0.077 0.000 2.435 319 E HA 0.134 4.499 4.350 0.025 0.000 0.195 319 E C 1.185 177.813 176.600 0.047 0.000 1.029 319 E CA 0.344 56.776 56.400 0.053 0.000 0.865 319 E CB 0.216 29.941 29.700 0.041 0.000 0.833 319 E HN 0.250 nan 8.360 nan 0.000 0.510 320 G N 1.574 110.403 108.800 0.049 0.000 2.179 320 G HA2 -0.352 3.623 3.960 0.025 0.000 0.257 320 G HA3 -0.352 3.623 3.960 0.025 0.000 0.257 320 G C 0.984 175.897 174.900 0.022 0.000 1.010 320 G CA 0.970 46.092 45.100 0.036 0.000 0.736 320 G HN 0.429 nan 8.290 nan 0.000 0.513 321 T N -3.288 111.276 114.554 0.016 0.000 3.086 321 T HA 0.630 4.994 4.350 0.025 0.000 0.250 321 T C 1.167 175.871 174.700 0.007 0.000 1.074 321 T CA 1.172 63.281 62.100 0.015 0.000 0.988 321 T CB 0.684 69.563 68.868 0.018 0.000 0.988 321 T HN 1.564 nan 8.240 nan 0.000 0.530 322 A N 1.530 124.344 122.820 -0.010 0.000 2.347 322 A HA 0.784 5.119 4.320 0.025 0.000 0.287 322 A C 0.725 178.304 177.584 -0.007 0.000 1.199 322 A CA -0.549 51.477 52.037 -0.019 0.000 0.851 322 A CB -0.239 18.725 19.000 -0.061 0.000 1.118 322 A HN 0.709 nan 8.150 nan 0.000 0.525 323 A N 2.448 125.276 122.820 0.015 0.000 2.332 323 A HA 0.447 4.782 4.320 0.025 0.000 0.258 323 A C 1.317 178.933 177.584 0.053 0.000 1.087 323 A CA -0.163 51.896 52.037 0.037 0.000 0.802 323 A CB 0.186 19.211 19.000 0.042 0.000 1.042 323 A HN 1.108 nan 8.150 nan 0.000 0.489 324 V N 1.125 121.098 119.914 0.098 0.000 2.490 324 V HA -0.204 3.931 4.120 0.025 0.000 0.250 324 V C 2.279 178.465 176.094 0.154 0.000 1.061 324 V CA 2.535 64.927 62.300 0.153 0.000 1.064 324 V CB -1.079 30.939 31.823 0.324 0.000 0.670 324 V HN 0.974 nan 8.190 nan 0.000 0.461 325 E N 0.138 120.419 120.200 0.135 0.000 2.209 325 E HA -0.178 4.187 4.350 0.025 0.000 0.196 325 E C 1.931 178.584 176.600 0.089 0.000 0.993 325 E CA 1.173 57.649 56.400 0.127 0.000 0.819 325 E CB -0.368 29.391 29.700 0.098 0.000 0.745 325 E HN 0.607 nan 8.360 nan 0.000 0.477 326 I N 0.521 121.127 120.570 0.060 0.000 2.315 326 I HA -0.256 3.929 4.170 0.025 0.000 0.248 326 I C 1.919 178.051 176.117 0.026 0.000 1.117 326 I CA 1.254 62.574 61.300 0.034 0.000 1.404 326 I CB -0.517 37.497 38.000 0.023 0.000 1.071 326 I HN 0.116 nan 8.210 nan 0.000 0.419 327 T N 0.063 114.639 114.554 0.038 0.000 2.684 327 T HA -0.183 4.182 4.350 0.025 0.000 0.267 327 T C 2.146 176.822 174.700 -0.040 0.000 1.036 327 T CA 1.796 63.910 62.100 0.023 0.000 1.148 327 T CB -0.313 68.575 68.868 0.033 0.000 0.863 327 T HN 0.267 nan 8.240 nan 0.000 0.436 328 S N 1.275 116.988 115.700 0.021 0.000 2.372 328 S HA -0.117 4.367 4.470 0.025 0.000 0.227 328 S C 2.026 176.585 174.600 -0.068 0.000 1.044 328 S CA 1.308 59.505 58.200 -0.005 0.000 1.050 328 S CB -0.584 62.775 63.200 0.266 0.000 0.901 328 S HN 0.566 nan 8.310 nan 0.000 0.447 329 I N 0.895 121.457 120.570 -0.013 0.000 2.163 329 I HA -0.187 3.998 4.170 0.025 0.000 0.243 329 I C 1.779 177.848 176.117 -0.080 0.000 1.085 329 I CA 1.913 63.194 61.300 -0.032 0.000 1.347 329 I CB -0.480 37.511 38.000 -0.015 0.000 1.044 329 I HN 0.259 nan 8.210 nan 0.000 0.408 330 M N 0.852 120.398 119.600 -0.091 0.000 2.175 330 M HA -0.139 4.356 4.480 0.025 0.000 0.264 330 M C 2.207 178.409 176.300 -0.164 0.000 1.063 330 M CA 1.384 56.606 55.300 -0.129 0.000 1.119 330 M CB -1.535 30.992 32.600 -0.121 0.000 1.377 330 M HN 0.286 nan 8.290 nan 0.000 0.415 331 K N 0.786 121.071 120.400 -0.192 0.000 2.025 331 K HA -0.153 4.182 4.320 0.025 0.000 0.207 331 K C 2.164 178.643 176.600 -0.202 0.000 1.049 331 K CA 1.304 57.455 56.287 -0.226 0.000 0.933 331 K CB -0.277 32.029 32.500 -0.323 0.000 0.714 331 K HN 0.268 nan 8.250 nan 0.000 0.438 332 R N 0.670 121.038 120.500 -0.218 0.000 2.091 332 R HA -0.178 4.177 4.340 0.025 0.000 0.238 332 R C 2.021 178.273 176.300 -0.079 0.000 1.136 332 R CA 2.075 58.115 56.100 -0.101 0.000 0.959 332 R CB -0.280 30.002 30.300 -0.030 0.000 0.856 332 R HN 0.205 nan 8.270 nan 0.000 0.437 333 N N -0.256 118.386 118.700 -0.097 0.000 2.135 333 N HA -0.080 4.675 4.740 0.025 0.000 0.186 333 N C 1.559 177.002 175.510 -0.112 0.000 1.027 333 N CA 1.889 54.882 53.050 -0.095 0.000 0.849 333 N CB -0.066 38.361 38.487 -0.100 0.000 1.002 333 N HN 0.066 nan 8.380 nan 0.000 0.425 334 S N -0.557 115.061 115.700 -0.138 0.000 2.353 334 S HA -0.168 4.317 4.470 0.025 0.000 0.222 334 S C 2.212 176.744 174.600 -0.113 0.000 1.035 334 S CA 1.374 59.486 58.200 -0.146 0.000 1.025 334 S CB -0.658 62.435 63.200 -0.178 0.000 0.902 334 S HN 0.562 nan 8.310 nan 0.000 0.440 335 C N 1.149 120.392 119.300 -0.096 0.000 2.453 335 C HA 0.041 4.516 4.460 0.025 0.000 0.277 335 C C 2.954 177.907 174.990 -0.062 0.000 1.262 335 C CA 0.381 59.357 59.018 -0.070 0.000 1.718 335 C CB -1.795 25.916 27.740 -0.049 0.000 2.031 335 C HN 0.725 nan 8.230 nan 0.000 0.480 336 G N 0.696 109.461 108.800 -0.058 0.000 2.421 336 G HA2 -0.172 3.803 3.960 0.025 0.000 0.216 336 G HA3 -0.172 3.803 3.960 0.025 0.000 0.216 336 G C 1.713 176.575 174.900 -0.063 0.000 1.171 336 G CA 0.668 45.738 45.100 -0.051 0.000 0.775 336 G HN 0.450 nan 8.290 nan 0.000 0.543 337 K N 0.935 121.287 120.400 -0.079 0.000 2.097 337 K HA 0.104 4.439 4.320 0.025 0.000 0.205 337 K C 2.837 179.380 176.600 -0.096 0.000 1.050 337 K CA 1.066 57.299 56.287 -0.091 0.000 0.938 337 K CB -0.595 31.841 32.500 -0.108 0.000 0.718 337 K HN 0.272 nan 8.250 nan 0.000 0.442 338 A N 1.486 124.248 122.820 -0.096 0.000 1.930 338 A HA -0.126 4.209 4.320 0.025 0.000 0.217 338 A C 2.162 179.699 177.584 -0.080 0.000 1.175 338 A CA 1.033 53.013 52.037 -0.095 0.000 0.627 338 A CB -0.472 18.470 19.000 -0.097 0.000 0.815 338 A HN 0.213 nan 8.150 nan 0.000 0.443 339 L N 0.084 121.267 121.223 -0.067 0.000 2.131 339 L HA -0.142 4.213 4.340 0.025 0.000 0.210 339 L C 1.444 178.283 176.870 -0.052 0.000 1.092 339 L CA 2.323 57.130 54.840 -0.054 0.000 0.759 339 L CB -0.634 41.398 42.059 -0.045 0.000 0.903 339 L HN 0.320 nan 8.230 nan 0.000 0.435 340 D N -0.306 120.059 120.400 -0.059 0.000 2.117 340 D HA -0.151 4.504 4.640 0.025 0.000 0.198 340 D C 2.336 178.599 176.300 -0.062 0.000 0.982 340 D CA 1.745 55.711 54.000 -0.057 0.000 0.828 340 D CB -0.057 40.706 40.800 -0.061 0.000 0.967 340 D HN 0.434 nan 8.370 nan 0.000 0.464 341 I N 1.226 121.751 120.570 -0.076 0.000 2.252 341 I HA -0.219 3.966 4.170 0.025 0.000 0.245 341 I C 2.491 178.571 176.117 -0.060 0.000 1.102 341 I CA 0.850 62.103 61.300 -0.078 0.000 1.385 341 I CB -0.153 37.786 38.000 -0.100 0.000 1.064 341 I HN -0.091 nan 8.210 nan 0.000 0.414 342 A N 1.022 123.806 122.820 -0.060 0.000 1.908 342 A HA -0.214 4.121 4.320 0.025 0.000 0.218 342 A C 2.387 179.943 177.584 -0.047 0.000 1.181 342 A CA 1.551 53.558 52.037 -0.051 0.000 0.627 342 A CB -0.574 18.401 19.000 -0.042 0.000 0.818 342 A HN 0.329 nan 8.150 nan 0.000 0.445 343 R N -1.333 119.142 120.500 -0.043 0.000 2.092 343 R HA -0.056 4.298 4.340 0.025 0.000 0.231 343 R C 1.960 178.235 176.300 -0.042 0.000 1.119 343 R CA 1.170 57.248 56.100 -0.037 0.000 0.970 343 R CB -0.486 29.796 30.300 -0.031 0.000 0.864 343 R HN 0.414 nan 8.270 nan 0.000 0.440 344 L N 0.615 121.811 121.223 -0.045 0.000 2.027 344 L HA -0.062 4.293 4.340 0.025 0.000 0.206 344 L C 2.346 179.185 176.870 -0.051 0.000 1.074 344 L CA 1.808 56.621 54.840 -0.043 0.000 0.745 344 L CB -0.692 41.340 42.059 -0.045 0.000 0.898 344 L HN 0.125 nan 8.230 nan 0.000 0.433 345 A N -0.941 121.844 122.820 -0.059 0.000 1.929 345 A HA -0.203 4.132 4.320 0.025 0.000 0.216 345 A C 2.392 179.883 177.584 -0.155 0.000 1.176 345 A CA 1.481 53.466 52.037 -0.086 0.000 0.628 345 A CB -0.464 18.497 19.000 -0.064 0.000 0.816 345 A HN 0.374 nan 8.150 nan 0.000 0.444 346 R N 0.736 121.162 120.500 -0.124 0.000 2.081 346 R HA -0.115 4.240 4.340 0.025 0.000 0.235 346 R C 0.915 177.146 176.300 -0.114 0.000 1.131 346 R CA 2.069 58.089 56.100 -0.134 0.000 0.960 346 R CB -0.623 29.640 30.300 -0.062 0.000 0.856 346 R HN 0.420 nan 8.270 nan 0.000 0.436 347 D N -0.343 120.013 120.400 -0.074 0.000 2.312 347 D HA -0.074 4.581 4.640 0.025 0.000 0.211 347 D C 1.573 177.838 176.300 -0.058 0.000 0.964 347 D CA 0.984 54.957 54.000 -0.046 0.000 0.877 347 D CB -0.044 40.741 40.800 -0.025 0.000 0.924 347 D HN 0.347 nan 8.370 nan 0.000 0.515 348 M N -0.113 119.428 119.600 -0.100 0.000 2.349 348 M HA 0.033 4.528 4.480 0.025 0.000 0.266 348 M C 0.331 176.517 176.300 -0.189 0.000 1.076 348 M CA 0.524 55.766 55.300 -0.096 0.000 1.126 348 M CB 0.195 32.745 32.600 -0.084 0.000 1.392 348 M HN -0.138 nan 8.290 nan 0.000 0.440 349 L N 0.648 121.661 121.223 -0.350 0.000 2.313 349 L HA 0.355 4.710 4.340 0.025 0.000 0.282 349 L C 0.838 177.655 176.870 -0.089 0.000 1.092 349 L CA -0.865 53.696 54.840 -0.465 0.000 0.831 349 L CB -0.069 41.514 42.059 -0.793 0.000 1.159 349 L HN 0.046 nan 8.230 nan 0.000 0.442 350 G N 1.516 110.351 108.800 0.059 0.000 2.621 350 G HA2 0.546 4.521 3.960 0.025 0.000 0.271 350 G HA3 0.546 4.521 3.960 0.025 0.000 0.271 350 G C 0.342 175.388 174.900 0.242 0.000 1.236 350 G CA 0.286 45.468 45.100 0.136 0.000 0.958 350 G HN 1.024 nan 8.290 nan 0.000 0.512 351 G N -0.184 108.733 108.800 0.195 0.000 2.632 351 G HA2 -0.073 3.902 3.960 0.025 0.000 0.224 351 G HA3 -0.073 3.902 3.960 0.025 0.000 0.224 351 G C 0.049 175.031 174.900 0.137 0.000 1.341 351 G CA 0.394 45.604 45.100 0.183 0.000 0.880 351 G HN 1.464 nan 8.290 nan 0.000 0.566 352 N N 0.356 118.947 118.700 -0.182 0.000 2.577 352 N HA 0.520 5.275 4.740 0.025 0.000 0.285 352 N C 0.910 175.909 175.510 -0.851 0.000 1.658 352 N CA 1.527 54.326 53.050 -0.417 0.000 0.865 352 N CB -0.038 38.345 38.487 -0.174 0.000 1.419 352 N HN 2.305 nan 8.380 nan 0.000 0.495 353 G N 0.616 108.136 108.800 -2.134 0.000 2.175 353 G HA2 -0.323 3.651 3.960 0.025 0.000 0.244 353 G HA3 -0.323 3.651 3.960 0.025 0.000 0.244 353 G C 1.036 175.550 174.900 -0.642 0.000 0.982 353 G CA 0.454 44.615 45.100 -1.565 0.000 0.641 353 G HN 0.479 nan 8.290 nan 0.000 0.527 354 I N -0.891 119.404 120.570 -0.459 0.000 2.233 354 I HA 0.300 4.485 4.170 0.025 0.000 0.243 354 I C 1.564 177.695 176.117 0.022 0.000 1.093 354 I CA 1.049 62.267 61.300 -0.136 0.000 1.380 354 I CB -0.647 37.311 38.000 -0.071 0.000 1.067 354 I HN 0.070 nan 8.210 nan 0.000 0.413 355 S N 1.839 117.649 115.700 0.184 0.000 2.579 355 S HA 0.002 4.486 4.470 0.025 0.000 0.275 355 S C 0.750 175.525 174.600 0.291 0.000 1.345 355 S CA -0.314 58.060 58.200 0.290 0.000 1.031 355 S CB 0.706 64.135 63.200 0.380 0.000 0.892 355 S HN 0.356 nan 8.310 nan 0.000 0.529 356 D N 2.035 122.535 120.400 0.167 0.000 2.149 356 D HA -0.153 4.502 4.640 0.025 0.000 0.198 356 D C 1.449 177.808 176.300 0.098 0.000 0.990 356 D CA 1.325 55.392 54.000 0.111 0.000 0.839 356 D CB -0.291 40.554 40.800 0.074 0.000 0.948 356 D HN 0.748 nan 8.370 nan 0.000 0.460 357 E N -0.175 120.076 120.200 0.084 0.000 2.533 357 E HA -0.089 4.276 4.350 0.025 0.000 0.201 357 E C 0.667 177.117 176.600 -0.251 0.000 1.097 357 E CA 0.294 56.660 56.400 -0.056 0.000 0.887 357 E CB -0.793 28.872 29.700 -0.058 0.000 0.855 357 E HN 0.311 nan 8.360 nan 0.000 0.540 358 F N 0.263 120.196 119.950 -0.029 0.000 2.639 358 F HA 0.374 4.916 4.527 0.025 0.000 0.300 358 F C 2.109 177.865 175.800 -0.073 0.000 1.109 358 F CA -0.248 57.722 58.000 -0.050 0.000 1.335 358 F CB 0.414 39.392 39.000 -0.037 0.000 1.014 358 F HN 0.187 nan 8.300 nan 0.000 0.537 359 G N 0.332 109.151 108.800 0.031 0.000 2.469 359 G HA2 -0.256 3.719 3.960 0.025 0.000 0.219 359 G HA3 -0.256 3.719 3.960 0.025 0.000 0.219 359 G C 1.845 176.704 174.900 -0.068 0.000 1.150 359 G CA 1.320 46.383 45.100 -0.061 0.000 0.763 359 G HN 0.228 nan 8.290 nan 0.000 0.561 360 V N 1.639 121.545 119.914 -0.012 0.000 2.313 360 V HA -0.288 3.847 4.120 0.025 0.000 0.253 360 V C 3.326 179.408 176.094 -0.020 0.000 1.070 360 V CA 2.332 64.628 62.300 -0.007 0.000 1.057 360 V CB -1.007 30.743 31.823 -0.121 0.000 0.653 360 V HN 0.524 nan 8.190 nan 0.000 0.450 361 A N -0.407 122.411 122.820 -0.003 0.000 1.930 361 A HA -0.236 4.099 4.320 0.025 0.000 0.217 361 A C 2.414 179.946 177.584 -0.086 0.000 1.175 361 A CA 1.941 53.993 52.037 0.024 0.000 0.627 361 A CB -0.533 18.556 19.000 0.148 0.000 0.815 361 A HN 0.536 nan 8.150 nan 0.000 0.443 362 R N -1.183 119.159 120.500 -0.264 0.000 2.062 362 R HA -0.168 4.186 4.340 0.025 0.000 0.231 362 R C 2.028 178.057 176.300 -0.451 0.000 1.136 362 R CA 1.869 57.571 56.100 -0.665 0.000 0.948 362 R CB -0.512 29.174 30.300 -1.023 0.000 0.845 362 R HN 0.709 nan 8.270 nan 0.000 0.430 363 H N -0.126 118.786 119.070 -0.264 0.000 2.352 363 H HA -0.167 4.403 4.556 0.025 0.000 0.299 363 H C 1.950 177.201 175.328 -0.129 0.000 1.097 363 H CA 1.527 57.470 56.048 -0.174 0.000 1.311 363 H CB 0.041 29.731 29.762 -0.121 0.000 1.377 363 H HN 0.140 nan 8.280 nan 0.000 0.504 364 L N 0.954 122.187 121.223 0.016 0.000 1.989 364 L HA -0.160 4.195 4.340 0.025 0.000 0.211 364 L C 2.431 179.289 176.870 -0.019 0.000 1.071 364 L CA 1.693 56.530 54.840 -0.006 0.000 0.749 364 L CB -0.769 41.286 42.059 -0.007 0.000 0.890 364 L HN 0.312 nan 8.230 nan 0.000 0.431 365 V N -2.842 117.058 119.914 -0.024 0.000 2.548 365 V HA -0.179 3.956 4.120 0.025 0.000 0.249 365 V C 2.092 178.175 176.094 -0.018 0.000 1.055 365 V CA 1.928 64.229 62.300 0.002 0.000 1.065 365 V CB -1.364 30.507 31.823 0.079 0.000 0.681 365 V HN 0.576 nan 8.190 nan 0.000 0.462 366 N N 0.997 119.674 118.700 -0.037 0.000 2.058 366 N HA -0.086 4.669 4.740 0.025 0.000 0.191 366 N C 1.878 177.348 175.510 -0.066 0.000 1.037 366 N CA 1.838 54.861 53.050 -0.046 0.000 0.848 366 N CB -0.382 38.075 38.487 -0.049 0.000 1.021 366 N HN 0.413 nan 8.380 nan 0.000 0.422 367 L N 1.197 122.395 121.223 -0.042 0.000 2.187 367 L HA -0.168 4.187 4.340 0.025 0.000 0.213 367 L C 1.879 178.708 176.870 -0.068 0.000 1.100 367 L CA 1.183 55.993 54.840 -0.050 0.000 0.765 367 L CB -0.305 41.731 42.059 -0.037 0.000 0.904 367 L HN 0.265 nan 8.230 nan 0.000 0.437 368 E N -0.789 119.371 120.200 -0.067 0.000 2.274 368 E HA -0.135 4.230 4.350 0.025 0.000 0.194 368 E C 2.167 178.689 176.600 -0.130 0.000 0.996 368 E CA 0.760 57.114 56.400 -0.076 0.000 0.840 368 E CB 0.140 29.807 29.700 -0.054 0.000 0.772 368 E HN 0.316 nan 8.360 nan 0.000 0.491 369 V N 0.350 120.148 119.914 -0.193 0.000 2.379 369 V HA -0.169 3.966 4.120 0.025 0.000 0.243 369 V C 2.239 178.080 176.094 -0.422 0.000 1.035 369 V CA 0.952 63.023 62.300 -0.382 0.000 1.035 369 V CB -0.176 31.374 31.823 -0.455 0.000 0.673 369 V HN 0.114 nan 8.190 nan 0.000 0.457 370 V N 0.800 120.561 119.914 -0.255 0.000 2.332 370 V HA -0.269 3.866 4.120 0.025 0.000 0.248 370 V C 2.291 178.355 176.094 -0.050 0.000 1.055 370 V CA 2.370 64.586 62.300 -0.140 0.000 1.038 370 V CB -0.971 30.809 31.823 -0.071 0.000 0.651 370 V HN 0.583 nan 8.190 nan 0.000 0.450 371 N N -0.091 118.576 118.700 -0.055 0.000 2.519 371 N HA -0.114 4.640 4.740 0.025 0.000 0.186 371 N C 1.369 176.900 175.510 0.034 0.000 1.062 371 N CA 1.410 54.455 53.050 -0.008 0.000 0.910 371 N CB -0.077 38.397 38.487 -0.021 0.000 0.958 371 N HN 0.537 nan 8.380 nan 0.000 0.445 372 T N -0.744 113.826 114.554 0.027 0.000 3.069 372 T HA 0.165 4.530 4.350 0.025 0.000 0.252 372 T C -0.392 174.524 174.700 0.360 0.000 1.053 372 T CA 0.007 62.184 62.100 0.128 0.000 0.964 372 T CB 0.143 69.060 68.868 0.083 0.000 1.005 372 T HN -0.007 nan 8.240 nan 0.000 0.532 379 I N 1.600 122.153 120.570 -0.029 0.000 2.286 379 I HA -0.206 3.979 4.170 0.025 0.000 0.248 379 I C 2.043 178.098 176.117 -0.105 0.000 1.115 379 I CA 1.182 62.444 61.300 -0.063 0.000 1.392 379 I CB -0.104 37.863 38.000 -0.054 0.000 1.065 379 I HN 0.217 nan 8.210 nan 0.000 0.418 380 H N 0.067 119.182 119.070 0.075 0.000 2.428 380 H HA 0.062 4.633 4.556 0.024 0.000 0.296 380 H C 2.349 177.694 175.328 0.027 0.000 1.062 380 H CA 1.261 57.353 56.048 0.073 0.000 1.350 380 H CB -0.200 29.597 29.762 0.057 0.000 1.403 380 H HN 0.358 nan 8.280 nan 0.000 0.533 381 A N 1.448 124.318 122.820 0.082 0.000 1.908 381 A HA -0.132 4.203 4.320 0.025 0.000 0.218 381 A C 2.657 180.200 177.584 -0.067 0.000 1.181 381 A CA 1.115 53.155 52.037 0.005 0.000 0.627 381 A CB -0.885 18.102 19.000 -0.021 0.000 0.818 381 A HN 0.260 nan 8.150 nan 0.000 0.445 382 L N -0.807 120.311 121.223 -0.175 0.000 2.056 382 L HA -0.170 4.185 4.340 0.025 0.000 0.207 382 L C 2.481 179.211 176.870 -0.234 0.000 1.078 382 L CA 1.228 55.813 54.840 -0.426 0.000 0.749 382 L CB -0.556 40.908 42.059 -0.992 0.000 0.901 382 L HN 0.362 nan 8.230 nan 0.000 0.433 383 I N -0.147 120.462 120.570 0.065 0.000 2.194 383 I HA -0.348 3.837 4.170 0.025 0.000 0.246 383 I C 2.369 178.564 176.117 0.129 0.000 1.093 383 I CA 1.532 62.978 61.300 0.244 0.000 1.355 383 I CB -0.230 37.935 38.000 0.274 0.000 1.046 383 I HN 0.222 nan 8.210 nan 0.000 0.413 384 L N -0.197 121.072 121.223 0.077 0.000 2.109 384 L HA -0.042 4.313 4.340 0.025 0.000 0.207 384 L C 2.655 179.537 176.870 0.021 0.000 1.086 384 L CA 1.294 56.166 54.840 0.052 0.000 0.760 384 L CB -1.054 41.032 42.059 0.044 0.000 0.910 384 L HN 0.295 nan 8.230 nan 0.000 0.437 385 G N -0.345 108.446 108.800 -0.015 0.000 2.402 385 G HA2 -0.239 3.736 3.960 0.025 0.000 0.216 385 G HA3 -0.239 3.736 3.960 0.025 0.000 0.216 385 G C 1.756 176.648 174.900 -0.013 0.000 1.162 385 G CA 0.392 45.472 45.100 -0.032 0.000 0.777 385 G HN 0.188 nan 8.290 nan 0.000 0.539 386 R N 0.531 121.033 120.500 0.004 0.000 2.070 386 R HA -0.010 4.345 4.340 0.025 0.000 0.233 386 R C 2.889 179.219 176.300 0.051 0.000 1.137 386 R CA 1.486 57.617 56.100 0.052 0.000 0.945 386 R CB -0.458 29.933 30.300 0.152 0.000 0.845 386 R HN 0.268 nan 8.270 nan 0.000 0.430 387 A N 0.660 123.515 122.820 0.058 0.000 1.940 387 A HA -0.219 4.115 4.320 0.025 0.000 0.219 387 A C 2.026 179.628 177.584 0.030 0.000 1.176 387 A CA 1.462 53.527 52.037 0.047 0.000 0.631 387 A CB -0.439 18.594 19.000 0.055 0.000 0.814 387 A HN 0.507 nan 8.150 nan 0.000 0.446 388 Q N -1.420 118.393 119.800 0.022 0.000 2.245 388 Q HA -0.087 4.267 4.340 0.025 0.000 0.201 388 Q C 1.955 177.961 176.000 0.010 0.000 0.955 388 Q CA 1.702 57.512 55.803 0.013 0.000 0.870 388 Q CB 0.058 28.799 28.738 0.006 0.000 0.945 388 Q HN 0.898 nan 8.270 nan 0.000 0.461 389 T N -6.432 108.128 114.554 0.011 0.000 2.955 389 T HA 0.302 4.667 4.350 0.025 0.000 0.251 389 T C 1.343 176.051 174.700 0.012 0.000 1.002 389 T CA 0.545 62.650 62.100 0.008 0.000 0.970 389 T CB 0.947 69.816 68.868 0.001 0.000 1.091 389 T HN 0.308 nan 8.240 nan 0.000 0.495 390 G N 1.728 110.540 108.800 0.020 0.000 2.179 390 G HA2 -0.210 3.764 3.960 0.025 0.000 0.260 390 G HA3 -0.210 3.764 3.960 0.025 0.000 0.260 390 G C -0.040 174.877 174.900 0.027 0.000 0.977 390 G CA 0.287 45.401 45.100 0.022 0.000 0.641 390 G HN 0.675 nan 8.290 nan 0.000 0.533 391 I N 1.213 121.799 120.570 0.026 0.000 2.354 391 I HA 0.347 4.532 4.170 0.025 0.000 0.292 391 I C 0.525 176.672 176.117 0.050 0.000 0.989 391 I CA -0.837 60.481 61.300 0.030 0.000 1.188 391 I CB 1.767 39.775 38.000 0.015 0.000 1.342 391 I HN 0.078 nan 8.210 nan 0.000 0.457 392 Q N 5.486 125.337 119.800 0.085 0.000 2.314 392 Q HA 0.361 4.716 4.340 0.025 0.000 0.258 392 Q C -0.255 175.807 176.000 0.103 0.000 0.954 392 Q CA -0.048 55.859 55.803 0.173 0.000 0.890 392 Q CB 1.666 30.525 28.738 0.201 0.000 1.210 392 Q HN 0.837 nan 8.270 nan 0.000 0.410 393 A N 5.057 127.888 122.820 0.020 0.000 2.610 393 A HA 0.310 4.645 4.320 0.025 0.000 0.291 393 A C -0.360 177.170 177.584 -0.089 0.000 1.116 393 A CA -0.570 51.430 52.037 -0.062 0.000 0.963 393 A CB 0.130 19.052 19.000 -0.129 0.000 1.220 393 A HN 0.631 nan 8.150 nan 0.000 0.530 394 F N 0.000 119.942 119.950 -0.013 0.000 2.286 394 F HA 0.000 4.543 4.527 0.026 0.000 0.279 394 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 394 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 394 F HN 0.000 nan 8.300 nan 0.000 0.574