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 2pgh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKANV KAAWGKVGGQ AGAHGAEALE RMFLGFPTTK TYFPHFNLSH DATA SEQUENCE GSDQVKAHGQ KVADALTKAV GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHHPDDFNPS VHASLDKFLA NVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 3.766 125.006 121.223 0.029 0.000 2.342 2 L HA 0.458 5.159 4.340 0.602 0.000 0.285 2 L C 0.885 177.768 176.870 0.022 0.000 1.095 2 L CA 0.123 54.985 54.840 0.036 0.000 0.843 2 L CB 1.126 43.222 42.059 0.062 0.000 1.201 2 L HN 0.900 nan 8.230 nan 0.000 0.445 3 S N 2.242 117.950 115.700 0.014 0.000 2.671 3 S HA 0.466 5.297 4.470 0.602 0.000 0.272 3 S C 1.247 175.850 174.600 0.005 0.000 1.174 3 S CA -0.151 58.053 58.200 0.007 0.000 1.004 3 S CB 1.502 64.704 63.200 0.004 0.000 1.077 3 S HN 0.583 nan 8.310 nan 0.000 0.553 4 A N 0.625 123.445 122.820 0.001 0.000 1.902 4 A HA 0.141 4.822 4.320 0.602 0.000 0.217 4 A C 2.378 179.959 177.584 -0.005 0.000 1.181 4 A CA 1.885 53.920 52.037 -0.002 0.000 0.623 4 A CB -1.769 17.229 19.000 -0.003 0.000 0.818 4 A HN 1.265 nan 8.150 nan 0.000 0.443 5 A N 0.053 122.870 122.820 -0.005 0.000 1.902 5 A HA -0.196 4.485 4.320 0.602 0.000 0.217 5 A C 1.803 179.382 177.584 -0.009 0.000 1.181 5 A CA 1.849 53.881 52.037 -0.008 0.000 0.623 5 A CB -0.575 18.421 19.000 -0.008 0.000 0.818 5 A HN 0.503 nan 8.150 nan 0.000 0.443 6 D N -0.036 120.362 120.400 -0.004 0.000 2.097 6 D HA -0.133 4.868 4.640 0.602 0.000 0.195 6 D C 1.932 178.224 176.300 -0.014 0.000 0.989 6 D CA 1.408 55.407 54.000 -0.000 0.000 0.827 6 D CB -0.316 40.494 40.800 0.017 0.000 0.966 6 D HN 0.475 nan 8.370 nan 0.000 0.456 7 K N 0.851 121.244 120.400 -0.011 0.000 2.001 7 K HA -0.113 4.568 4.320 0.602 0.000 0.214 7 K C 2.165 178.742 176.600 -0.038 0.000 1.050 7 K CA 1.359 57.630 56.287 -0.025 0.000 0.934 7 K CB -0.221 32.272 32.500 -0.011 0.000 0.718 7 K HN 0.029 nan 8.250 nan 0.000 0.443 8 A N 1.620 124.426 122.820 -0.024 0.000 2.067 8 A HA -0.131 4.550 4.320 0.602 0.000 0.219 8 A C 1.804 179.375 177.584 -0.022 0.000 1.158 8 A CA 1.253 53.277 52.037 -0.021 0.000 0.661 8 A CB -0.303 18.689 19.000 -0.014 0.000 0.801 8 A HN 0.231 nan 8.150 nan 0.000 0.452 9 N N -0.051 118.633 118.700 -0.026 0.000 2.250 9 N HA -0.069 5.032 4.740 0.602 0.000 0.181 9 N C 1.725 177.220 175.510 -0.025 0.000 1.017 9 N CA 1.414 54.450 53.050 -0.023 0.000 0.866 9 N CB -0.192 38.281 38.487 -0.023 0.000 0.985 9 N HN 0.247 nan 8.380 nan 0.000 0.429 10 V N 1.764 121.642 119.914 -0.060 0.000 2.229 10 V HA -0.206 4.275 4.120 0.602 0.000 0.243 10 V C 2.217 178.278 176.094 -0.054 0.000 1.042 10 V CA 1.529 63.757 62.300 -0.120 0.000 1.000 10 V CB -0.462 31.162 31.823 -0.331 0.000 0.637 10 V HN 0.246 nan 8.190 nan 0.000 0.446 11 K N 0.489 120.850 120.400 -0.065 0.000 2.034 11 K HA -0.232 4.449 4.320 0.602 0.000 0.214 11 K C 2.221 178.846 176.600 0.043 0.000 1.051 11 K CA 1.826 58.112 56.287 -0.001 0.000 0.931 11 K CB -0.583 31.907 32.500 -0.016 0.000 0.715 11 K HN 0.476 nan 8.250 nan 0.000 0.446 12 A N 0.779 123.609 122.820 0.017 0.000 2.070 12 A HA -0.075 4.606 4.320 0.602 0.000 0.220 12 A C 2.151 179.753 177.584 0.029 0.000 1.159 12 A CA 1.800 53.846 52.037 0.016 0.000 0.656 12 A CB -0.442 18.558 19.000 -0.001 0.000 0.800 12 A HN 0.385 nan 8.150 nan 0.000 0.453 13 A N -2.056 120.799 122.820 0.059 0.000 1.956 13 A HA 0.056 4.737 4.320 0.602 0.000 0.212 13 A C 2.030 179.735 177.584 0.201 0.000 1.188 13 A CA 0.657 52.744 52.037 0.082 0.000 0.675 13 A CB -0.649 18.406 19.000 0.091 0.000 0.845 13 A HN 0.772 nan 8.150 nan 0.000 0.455 14 W N 0.996 122.294 121.300 -0.003 0.000 2.409 14 W HA -0.090 4.924 4.660 0.591 0.000 0.299 14 W C 2.048 178.563 176.519 -0.007 0.000 1.203 14 W CA 1.251 58.596 57.345 -0.000 0.000 1.298 14 W CB -0.221 29.192 29.460 -0.079 0.000 1.127 14 W HN 0.403 nan 8.180 nan 0.000 0.528 15 G N 1.136 109.999 108.800 0.104 0.000 2.505 15 G HA2 -0.323 3.998 3.960 0.602 0.000 0.220 15 G HA3 -0.323 3.998 3.960 0.602 0.000 0.220 15 G C 1.606 176.468 174.900 -0.063 0.000 1.145 15 G CA 1.002 46.107 45.100 0.008 0.000 0.761 15 G HN 0.029 nan 8.290 nan 0.000 0.571 16 K N 0.237 120.616 120.400 -0.035 0.000 2.057 16 K HA 0.002 4.683 4.320 0.602 0.000 0.207 16 K C 2.733 179.276 176.600 -0.096 0.000 1.049 16 K CA 0.707 56.975 56.287 -0.033 0.000 0.931 16 K CB -0.936 31.576 32.500 0.020 0.000 0.714 16 K HN 0.255 nan 8.250 nan 0.000 0.440 17 V N 0.332 120.129 119.914 -0.195 0.000 2.317 17 V HA -0.289 4.192 4.120 0.602 0.000 0.251 17 V C 1.796 177.624 176.094 -0.442 0.000 1.065 17 V CA 1.977 64.010 62.300 -0.446 0.000 1.049 17 V CB -1.229 30.037 31.823 -0.929 0.000 0.651 17 V HN 0.659 nan 8.190 nan 0.000 0.450 18 G N -0.428 108.143 108.800 -0.382 0.000 2.583 18 G HA2 -0.302 4.019 3.960 0.602 0.000 0.292 18 G HA3 -0.302 4.019 3.960 0.602 0.000 0.292 18 G C 0.944 175.679 174.900 -0.274 0.000 1.203 18 G CA 0.217 45.158 45.100 -0.264 0.000 0.987 18 G HN 1.024 nan 8.290 nan 0.000 0.554 19 G N -0.572 108.110 108.800 -0.197 0.000 2.484 19 G HA2 0.104 4.425 3.960 0.602 0.000 0.218 19 G HA3 0.104 4.425 3.960 0.602 0.000 0.218 19 G C 1.619 176.395 174.900 -0.206 0.000 1.130 19 G CA 1.494 46.496 45.100 -0.163 0.000 0.784 19 G HN 0.774 nan 8.290 nan 0.000 0.543 20 Q N 0.247 119.871 119.800 -0.293 0.000 2.364 20 Q HA 0.056 4.757 4.340 0.602 0.000 0.207 20 Q C 2.885 178.610 176.000 -0.458 0.000 0.970 20 Q CA 0.537 56.131 55.803 -0.349 0.000 0.888 20 Q CB -0.233 28.234 28.738 -0.451 0.000 0.951 20 Q HN 0.472 nan 8.270 nan 0.000 0.469 21 A N 1.398 123.911 122.820 -0.512 0.000 1.944 21 A HA -0.296 4.385 4.320 0.602 0.000 0.222 21 A C 2.247 179.734 177.584 -0.162 0.000 1.237 21 A CA 2.125 53.905 52.037 -0.428 0.000 0.668 21 A CB -1.495 17.332 19.000 -0.289 0.000 0.830 21 A HN 0.532 nan 8.150 nan 0.000 0.471 22 G N -1.257 107.479 108.800 -0.108 0.000 2.421 22 G HA2 0.042 4.363 3.960 0.602 0.000 0.216 22 G HA3 0.042 4.363 3.960 0.602 0.000 0.216 22 G C 1.743 176.628 174.900 -0.025 0.000 1.171 22 G CA 1.438 46.514 45.100 -0.039 0.000 0.775 22 G HN 1.007 nan 8.290 nan 0.000 0.543 23 A N 0.198 122.997 122.820 -0.036 0.000 2.015 23 A HA -0.000 4.681 4.320 0.602 0.000 0.219 23 A C 2.127 179.728 177.584 0.027 0.000 1.163 23 A CA 1.843 53.874 52.037 -0.010 0.000 0.646 23 A CB -0.491 18.494 19.000 -0.024 0.000 0.806 23 A HN 0.441 nan 8.150 nan 0.000 0.448 24 H N -1.082 117.883 119.070 -0.174 0.000 2.525 24 H HA 0.162 5.076 4.556 0.596 0.000 0.275 24 H C 2.262 177.560 175.328 -0.050 0.000 0.984 24 H CA 0.473 56.432 56.048 -0.148 0.000 1.264 24 H CB -0.454 29.183 29.762 -0.209 0.000 1.432 24 H HN 0.427 nan 8.280 nan 0.000 0.549 25 G N 0.098 108.952 108.800 0.091 0.000 2.403 25 G HA2 -0.123 4.198 3.960 0.602 0.000 0.216 25 G HA3 -0.123 4.198 3.960 0.602 0.000 0.216 25 G C 1.859 176.762 174.900 0.005 0.000 1.154 25 G CA 0.742 45.886 45.100 0.073 0.000 0.784 25 G HN 0.493 nan 8.290 nan 0.000 0.538 26 A N 0.695 123.511 122.820 -0.007 0.000 1.872 26 A HA 0.052 4.733 4.320 0.602 0.000 0.214 26 A C 2.085 179.632 177.584 -0.062 0.000 1.187 26 A CA 1.883 53.902 52.037 -0.030 0.000 0.614 26 A CB -0.485 18.508 19.000 -0.012 0.000 0.826 26 A HN 0.420 nan 8.150 nan 0.000 0.442 27 E N -0.020 120.145 120.200 -0.058 0.000 2.049 27 E HA -0.220 4.491 4.350 0.602 0.000 0.198 27 E C 2.202 178.737 176.600 -0.108 0.000 1.007 27 E CA 1.310 57.655 56.400 -0.091 0.000 0.809 27 E CB -0.291 29.357 29.700 -0.087 0.000 0.749 27 E HN 0.528 nan 8.360 nan 0.000 0.450 28 A N 1.093 123.865 122.820 -0.080 0.000 1.873 28 A HA -0.233 4.448 4.320 0.602 0.000 0.218 28 A C 2.254 179.742 177.584 -0.161 0.000 1.193 28 A CA 1.720 53.705 52.037 -0.086 0.000 0.629 28 A CB -0.962 18.025 19.000 -0.022 0.000 0.826 28 A HN 0.333 nan 8.150 nan 0.000 0.447 29 L N -0.968 120.123 121.223 -0.220 0.000 1.971 29 L HA -0.275 4.426 4.340 0.602 0.000 0.215 29 L C 2.752 179.231 176.870 -0.652 0.000 1.072 29 L CA 2.151 56.698 54.840 -0.488 0.000 0.758 29 L CB -0.597 41.200 42.059 -0.436 0.000 0.889 29 L HN 0.665 nan 8.230 nan 0.000 0.433 30 E N 0.122 120.119 120.200 -0.340 0.000 2.171 30 E HA -0.271 4.440 4.350 0.602 0.000 0.197 30 E C 2.297 178.820 176.600 -0.129 0.000 0.997 30 E CA 1.332 57.641 56.400 -0.152 0.000 0.810 30 E CB 0.074 29.725 29.700 -0.082 0.000 0.738 30 E HN 0.360 nan 8.360 nan 0.000 0.467 31 R N -0.253 120.150 120.500 -0.161 0.000 2.090 31 R HA -0.038 4.663 4.340 0.602 0.000 0.228 31 R C 2.504 178.735 176.300 -0.116 0.000 1.110 31 R CA 1.375 57.393 56.100 -0.137 0.000 0.973 31 R CB -0.239 29.976 30.300 -0.142 0.000 0.869 31 R HN 0.329 nan 8.270 nan 0.000 0.440 32 M N 0.116 119.651 119.600 -0.109 0.000 2.067 32 M HA -0.172 4.669 4.480 0.602 0.000 0.260 32 M C 1.302 177.689 176.300 0.144 0.000 1.069 32 M CA 1.820 57.156 55.300 0.059 0.000 1.117 32 M CB -0.076 32.485 32.600 -0.065 0.000 1.334 32 M HN 0.010 nan 8.290 nan 0.000 0.407 33 F N 0.738 120.734 119.950 0.077 0.000 2.192 33 F HA -0.211 4.290 4.527 -0.043 0.000 0.301 33 F C 2.065 177.879 175.800 0.024 0.000 1.079 33 F CA 1.304 59.344 58.000 0.067 0.000 1.303 33 F CB -1.227 37.791 39.000 0.029 0.000 1.024 33 F HN 0.196 nan 8.300 nan 0.000 0.494 34 L N -1.115 120.190 121.223 0.136 0.000 2.102 34 L HA 0.061 4.762 4.340 0.602 0.000 0.202 34 L C 2.739 179.537 176.870 -0.120 0.000 1.076 34 L CA 1.280 56.128 54.840 0.012 0.000 0.761 34 L CB -1.184 40.859 42.059 -0.026 0.000 0.921 34 L HN 0.141 nan 8.230 nan 0.000 0.444 35 G N -0.496 108.120 108.800 -0.307 0.000 2.448 35 G HA2 -0.136 4.184 3.960 0.602 0.000 0.218 35 G HA3 -0.136 4.184 3.960 0.602 0.000 0.218 35 G C 0.196 174.522 174.900 -0.957 0.000 1.135 35 G CA 0.260 44.914 45.100 -0.744 0.000 0.784 35 G HN 0.244 nan 8.290 nan 0.000 0.543 36 F N -0.308 119.699 119.950 0.095 0.000 2.809 36 F HA 0.389 5.269 4.527 0.589 0.000 0.369 36 F C -1.983 173.899 175.800 0.136 0.000 1.225 36 F CA -2.597 55.465 58.000 0.103 0.000 1.201 36 F CB 1.900 40.958 39.000 0.097 0.000 1.527 36 F HN -0.137 nan 8.300 nan 0.000 0.565 37 P HA -0.194 nan 4.420 nan 0.000 0.217 37 P C 1.647 179.072 177.300 0.207 0.000 1.151 37 P CA 1.967 65.178 63.100 0.185 0.000 0.849 37 P CB -0.081 31.688 31.700 0.115 0.000 0.787 38 T N -4.123 110.559 114.554 0.213 0.000 3.118 38 T HA -0.136 4.575 4.350 0.602 0.000 0.269 38 T C 1.400 176.265 174.700 0.276 0.000 1.166 38 T CA 1.666 63.886 62.100 0.201 0.000 1.073 38 T CB -1.423 67.549 68.868 0.174 0.000 0.884 38 T HN 0.291 nan 8.240 nan 0.000 0.550 39 T N -1.773 112.981 114.554 0.335 0.000 3.022 39 T HA 0.283 4.994 4.350 0.602 0.000 0.250 39 T C 1.593 176.614 174.700 0.535 0.000 1.060 39 T CA -0.095 62.264 62.100 0.432 0.000 1.013 39 T CB -0.050 69.035 68.868 0.362 0.000 0.982 39 T HN 0.371 nan 8.240 nan 0.000 0.508 40 K N 1.891 122.501 120.400 0.350 0.000 2.362 40 K HA -0.076 4.605 4.320 0.602 0.000 0.200 40 K C 2.259 178.928 176.600 0.116 0.000 1.046 40 K CA 1.502 57.871 56.287 0.136 0.000 0.952 40 K CB -0.475 32.026 32.500 0.002 0.000 0.753 40 K HN 0.567 nan 8.250 nan 0.000 0.466 41 T N -1.952 112.676 114.554 0.124 0.000 2.821 41 T HA -0.165 4.546 4.350 0.602 0.000 0.267 41 T C 1.452 176.059 174.700 -0.154 0.000 1.046 41 T CA 0.914 62.985 62.100 -0.047 0.000 1.139 41 T CB -0.580 68.194 68.868 -0.156 0.000 0.871 41 T HN 0.209 nan 8.240 nan 0.000 0.454 42 Y N 1.258 121.501 120.300 -0.095 0.000 2.716 42 Y HA 0.230 5.135 4.550 0.591 0.000 0.302 42 Y C 0.117 175.591 175.900 -0.710 0.000 1.160 42 Y CA -0.179 57.684 58.100 -0.395 0.000 1.362 42 Y CB -0.771 37.377 38.460 -0.519 0.000 0.988 42 Y HN 0.278 nan 8.280 nan 0.000 0.546 43 F N -0.333 119.554 119.950 -0.104 0.000 2.766 43 F HA 0.296 5.330 4.527 0.844 0.000 0.355 43 F C -2.136 173.512 175.800 -0.254 0.000 1.434 43 F CA -1.829 55.935 58.000 -0.393 0.000 1.139 43 F CB 1.015 39.554 39.000 -0.769 0.000 1.816 43 F HN -0.197 nan 8.300 nan 0.000 0.600 44 P HA -0.060 nan 4.420 nan 0.000 0.249 44 P C 0.722 178.127 177.300 0.175 0.000 1.229 44 P CA 0.986 64.148 63.100 0.105 0.000 0.788 44 P CB -0.068 31.668 31.700 0.060 0.000 1.072 45 H N -3.289 115.787 119.070 0.010 0.000 2.586 45 H HA 0.253 5.192 4.556 0.638 0.000 0.273 45 H C 0.394 175.907 175.328 0.310 0.000 0.997 45 H CA -0.707 55.407 56.048 0.110 0.000 1.177 45 H CB -0.624 29.195 29.762 0.095 0.000 1.471 45 H HN -0.041 nan 8.280 nan 0.000 0.538 46 F N 2.117 121.920 119.950 -0.244 0.000 2.380 46 F HA 0.239 5.041 4.527 0.458 0.000 0.319 46 F C 1.047 176.778 175.800 -0.115 0.000 1.113 46 F CA -1.284 56.596 58.000 -0.199 0.000 1.056 46 F CB 0.710 39.543 39.000 -0.278 0.000 1.289 46 F HN -0.034 nan 8.300 nan 0.000 0.515 47 N N 0.412 119.155 118.700 0.071 0.000 2.314 47 N HA 0.138 5.239 4.740 0.602 0.000 0.200 47 N C 0.156 175.674 175.510 0.013 0.000 1.135 47 N CA 0.060 53.123 53.050 0.022 0.000 0.835 47 N CB -0.308 38.174 38.487 -0.008 0.000 0.989 47 N HN 0.387 nan 8.380 nan 0.000 0.478 48 L N 0.600 121.831 121.223 0.013 0.000 5.477 48 L HA -0.268 4.433 4.340 0.602 0.000 0.521 48 L C 0.653 177.540 176.870 0.028 0.000 1.193 48 L CA 0.334 55.159 54.840 -0.025 0.000 0.586 48 L CB -1.656 40.271 42.059 -0.220 0.000 1.541 48 L HN 0.206 nan 8.230 nan 0.000 0.629 49 S N -1.003 114.734 115.700 0.061 0.000 2.798 49 S HA 0.281 5.112 4.470 0.602 0.000 0.312 49 S C -0.017 174.670 174.600 0.145 0.000 1.122 49 S CA -0.756 57.491 58.200 0.080 0.000 0.949 49 S CB 1.366 64.594 63.200 0.045 0.000 1.235 49 S HN 0.550 nan 8.310 nan 0.000 0.552 50 H N 0.326 119.409 119.070 0.021 0.000 3.291 50 H HA 0.404 5.316 4.556 0.593 0.000 0.256 50 H C 0.718 176.050 175.328 0.007 0.000 1.315 50 H CA 0.465 56.523 56.048 0.017 0.000 1.521 50 H CB -0.972 28.794 29.762 0.006 0.000 1.621 50 H HN 1.013 nan 8.280 nan 0.000 0.498 51 G N 3.941 112.889 108.800 0.247 0.000 3.129 51 G HA2 -0.192 4.129 3.960 0.602 0.000 0.304 51 G HA3 -0.192 4.129 3.960 0.602 0.000 0.304 51 G C -0.572 174.350 174.900 0.038 0.000 0.679 51 G CA 0.236 45.417 45.100 0.135 0.000 0.812 51 G HN 0.914 nan 8.290 nan 0.000 0.409 52 S N 1.448 117.150 115.700 0.003 0.000 2.540 52 S HA 0.610 5.441 4.470 0.602 0.000 0.275 52 S C 0.657 175.219 174.600 -0.064 0.000 1.123 52 S CA 0.286 58.467 58.200 -0.032 0.000 0.907 52 S CB 2.304 65.483 63.200 -0.035 0.000 1.081 52 S HN 0.833 nan 8.310 nan 0.000 0.476 53 D N 1.495 121.855 120.400 -0.066 0.000 3.181 53 D HA -0.310 4.691 4.640 0.602 0.000 0.190 53 D C 1.460 177.677 176.300 -0.140 0.000 1.155 53 D CA 2.445 56.397 54.000 -0.080 0.000 0.901 53 D CB -0.127 40.632 40.800 -0.069 0.000 0.891 53 D HN 0.694 nan 8.370 nan 0.000 0.498 54 Q N -0.176 119.480 119.800 -0.241 0.000 1.948 54 Q HA -0.090 4.611 4.340 0.602 0.000 0.205 54 Q C 2.564 178.318 176.000 -0.410 0.000 0.992 54 Q CA 1.700 57.192 55.803 -0.519 0.000 0.849 54 Q CB -0.620 27.602 28.738 -0.860 0.000 0.918 54 Q HN 0.251 nan 8.270 nan 0.000 0.421 55 V N 1.915 121.704 119.914 -0.208 0.000 2.453 55 V HA -0.311 4.170 4.120 0.602 0.000 0.252 55 V C 2.194 178.296 176.094 0.013 0.000 1.068 55 V CA 2.260 64.556 62.300 -0.007 0.000 1.070 55 V CB -0.919 30.959 31.823 0.092 0.000 0.664 55 V HN 0.508 nan 8.190 nan 0.000 0.461 56 K N 0.921 121.310 120.400 -0.017 0.000 2.211 56 K HA 0.094 4.775 4.320 0.602 0.000 0.201 56 K C 2.139 178.738 176.600 -0.002 0.000 1.052 56 K CA 1.216 57.501 56.287 -0.004 0.000 0.973 56 K CB -0.265 32.231 32.500 -0.006 0.000 0.766 56 K HN 0.310 nan 8.250 nan 0.000 0.466 57 A N 1.494 124.301 122.820 -0.023 0.000 1.902 57 A HA -0.193 4.488 4.320 0.602 0.000 0.217 57 A C 2.046 179.682 177.584 0.087 0.000 1.181 57 A CA 1.766 53.805 52.037 0.003 0.000 0.623 57 A CB -0.898 18.076 19.000 -0.044 0.000 0.818 57 A HN 0.548 nan 8.150 nan 0.000 0.443 58 H N -0.418 118.631 119.070 -0.036 0.000 2.333 58 H HA 0.038 4.921 4.556 0.546 0.000 0.302 58 H C 2.277 177.657 175.328 0.086 0.000 1.075 58 H CA 1.595 57.694 56.048 0.084 0.000 1.348 58 H CB -0.770 29.107 29.762 0.193 0.000 1.393 58 H HN 0.329 nan 8.280 nan 0.000 0.509 59 G N 0.417 109.219 108.800 0.004 0.000 2.491 59 G HA2 -0.396 3.925 3.960 0.602 0.000 0.218 59 G HA3 -0.396 3.925 3.960 0.602 0.000 0.218 59 G C 1.605 176.477 174.900 -0.046 0.000 1.180 59 G CA 1.024 46.092 45.100 -0.053 0.000 0.774 59 G HN 0.574 nan 8.290 nan 0.000 0.562 60 Q N 0.545 120.338 119.800 -0.011 0.000 2.156 60 Q HA -0.254 4.447 4.340 0.602 0.000 0.211 60 Q C 2.365 178.372 176.000 0.010 0.000 0.995 60 Q CA 2.077 57.883 55.803 0.006 0.000 0.877 60 Q CB -0.258 28.489 28.738 0.015 0.000 0.920 60 Q HN 0.529 nan 8.270 nan 0.000 0.416 61 K N -0.275 120.118 120.400 -0.012 0.000 2.062 61 K HA -0.056 4.625 4.320 0.602 0.000 0.205 61 K C 2.243 178.826 176.600 -0.027 0.000 1.051 61 K CA 1.319 57.605 56.287 -0.001 0.000 0.941 61 K CB -0.026 32.501 32.500 0.044 0.000 0.719 61 K HN 0.101 nan 8.250 nan 0.000 0.440 62 V N 1.831 121.669 119.914 -0.126 0.000 2.332 62 V HA -0.247 4.234 4.120 0.602 0.000 0.248 62 V C 2.420 178.542 176.094 0.047 0.000 1.055 62 V CA 2.028 64.292 62.300 -0.059 0.000 1.038 62 V CB -0.891 30.873 31.823 -0.098 0.000 0.651 62 V HN 0.324 nan 8.190 nan 0.000 0.450 63 A N -0.133 122.734 122.820 0.079 0.000 2.070 63 A HA -0.220 4.461 4.320 0.602 0.000 0.220 63 A C 1.843 179.556 177.584 0.216 0.000 1.159 63 A CA 2.007 54.160 52.037 0.194 0.000 0.656 63 A CB -0.474 18.607 19.000 0.134 0.000 0.800 63 A HN 0.571 nan 8.150 nan 0.000 0.453 64 D N -0.663 119.814 120.400 0.128 0.000 2.277 64 D HA 0.210 5.211 4.640 0.602 0.000 0.209 64 D C 2.178 178.539 176.300 0.100 0.000 0.970 64 D CA 1.057 55.130 54.000 0.122 0.000 0.874 64 D CB -0.274 40.577 40.800 0.086 0.000 0.982 64 D HN 0.358 nan 8.370 nan 0.000 0.504 65 A N 0.768 123.629 122.820 0.069 0.000 1.877 65 A HA -0.105 4.575 4.320 0.602 0.000 0.216 65 A C 2.210 179.807 177.584 0.021 0.000 1.186 65 A CA 0.918 52.973 52.037 0.031 0.000 0.620 65 A CB -0.815 18.195 19.000 0.016 0.000 0.822 65 A HN 0.183 nan 8.150 nan 0.000 0.443 66 L N -0.780 120.460 121.223 0.027 0.000 2.012 66 L HA -0.180 4.521 4.340 0.602 0.000 0.210 66 L C 2.742 179.613 176.870 0.002 0.000 1.073 66 L CA 1.842 56.680 54.840 -0.003 0.000 0.748 66 L CB -1.031 40.964 42.059 -0.106 0.000 0.891 66 L HN 0.323 nan 8.230 nan 0.000 0.431 67 T N -0.569 114.053 114.554 0.112 0.000 2.881 67 T HA -0.215 4.495 4.350 0.602 0.000 0.270 67 T C 1.865 176.654 174.700 0.148 0.000 1.068 67 T CA 1.481 63.697 62.100 0.193 0.000 1.131 67 T CB -0.086 68.980 68.868 0.330 0.000 0.871 67 T HN 0.327 nan 8.240 nan 0.000 0.479 68 K N 1.203 121.679 120.400 0.128 0.000 2.007 68 K HA 0.032 4.713 4.320 0.602 0.000 0.206 68 K C 2.549 179.247 176.600 0.163 0.000 1.047 68 K CA 1.191 57.563 56.287 0.141 0.000 0.937 68 K CB -0.387 32.129 32.500 0.026 0.000 0.718 68 K HN 0.216 nan 8.250 nan 0.000 0.438 69 A N 1.308 124.185 122.820 0.094 0.000 1.851 69 A HA -0.146 4.535 4.320 0.602 0.000 0.216 69 A C 2.303 180.031 177.584 0.240 0.000 1.195 69 A CA 1.942 54.068 52.037 0.148 0.000 0.622 69 A CB -1.089 17.990 19.000 0.132 0.000 0.831 69 A HN 0.197 nan 8.150 nan 0.000 0.444 70 V N -0.287 119.717 119.914 0.150 0.000 2.636 70 V HA -0.217 4.264 4.120 0.602 0.000 0.258 70 V C 2.285 178.375 176.094 -0.007 0.000 1.092 70 V CA 1.953 64.157 62.300 -0.160 0.000 1.110 70 V CB -0.821 30.731 31.823 -0.452 0.000 0.685 70 V HN 0.690 nan 8.190 nan 0.000 0.481 71 G N -2.926 105.946 108.800 0.120 0.000 3.126 71 G HA2 0.055 4.376 3.960 0.602 0.000 0.224 71 G HA3 0.055 4.376 3.960 0.602 0.000 0.224 71 G C 0.755 175.712 174.900 0.096 0.000 1.142 71 G CA -0.070 45.089 45.100 0.098 0.000 0.759 71 G HN 0.653 nan 8.290 nan 0.000 0.550 72 H N -0.109 118.975 119.070 0.024 0.000 2.904 72 H HA 0.190 5.107 4.556 0.602 0.000 0.242 72 H C 1.524 176.870 175.328 0.030 0.000 1.193 72 H CA -0.329 55.732 56.048 0.022 0.000 0.946 72 H CB 0.512 30.285 29.762 0.017 0.000 2.135 72 H HN 0.145 nan 8.280 nan 0.000 0.652 73 L N 0.123 121.436 121.223 0.151 0.000 2.103 73 L HA -0.268 4.433 4.340 0.602 0.000 0.215 73 L C 1.774 178.692 176.870 0.080 0.000 1.080 73 L CA 1.762 56.674 54.840 0.120 0.000 0.764 73 L CB -0.346 41.761 42.059 0.080 0.000 0.890 73 L HN 0.220 nan 8.230 nan 0.000 0.435 74 D N -0.695 119.746 120.400 0.068 0.000 2.149 74 D HA -0.172 4.829 4.640 0.602 0.000 0.198 74 D C 0.654 176.980 176.300 0.043 0.000 0.990 74 D CA 1.391 55.418 54.000 0.046 0.000 0.839 74 D CB 0.094 40.916 40.800 0.038 0.000 0.948 74 D HN 0.260 nan 8.370 nan 0.000 0.460 75 D N -1.103 119.333 120.400 0.060 0.000 2.472 75 D HA 0.123 5.124 4.640 0.602 0.000 0.248 75 D C 0.461 176.770 176.300 0.015 0.000 1.271 75 D CA -0.194 53.827 54.000 0.035 0.000 0.888 75 D CB 0.165 40.990 40.800 0.041 0.000 1.337 75 D HN -0.034 nan 8.370 nan 0.000 0.526 76 L N 2.520 123.736 121.223 -0.012 0.000 2.044 76 L HA 0.132 4.833 4.340 0.602 0.000 0.205 76 L C -0.668 176.147 176.870 -0.091 0.000 1.075 76 L CA 0.698 55.503 54.840 -0.058 0.000 0.747 76 L CB -1.134 40.882 42.059 -0.071 0.000 0.903 76 L HN 0.308 nan 8.230 nan 0.000 0.435 77 P HA -0.247 nan 4.420 nan 0.000 0.218 77 P C 1.541 178.791 177.300 -0.084 0.000 1.165 77 P CA 2.193 65.242 63.100 -0.085 0.000 0.922 77 P CB -0.272 31.391 31.700 -0.061 0.000 0.794 78 G N -0.307 108.454 108.800 -0.064 0.000 2.459 78 G HA2 -0.227 4.094 3.960 0.602 0.000 0.217 78 G HA3 -0.227 4.094 3.960 0.602 0.000 0.217 78 G C 1.320 176.165 174.900 -0.092 0.000 1.183 78 G CA 0.863 45.927 45.100 -0.059 0.000 0.776 78 G HN 0.437 nan 8.290 nan 0.000 0.552 79 A N -0.465 122.273 122.820 -0.138 0.000 2.223 79 A HA 0.514 5.195 4.320 0.602 0.000 0.222 79 A C 1.020 178.486 177.584 -0.196 0.000 1.317 79 A CA 0.349 52.244 52.037 -0.238 0.000 0.985 79 A CB -0.134 18.560 19.000 -0.511 0.000 0.858 79 A HN 0.348 nan 8.150 nan 0.000 0.496 80 L N -1.818 119.319 121.223 -0.144 0.000 3.902 80 L HA 0.137 4.838 4.340 0.602 0.000 0.375 80 L C 1.449 178.243 176.870 -0.126 0.000 1.252 80 L CA 0.758 55.514 54.840 -0.140 0.000 1.221 80 L CB -0.972 40.987 42.059 -0.166 0.000 1.484 80 L HN 0.292 nan 8.230 nan 0.000 0.620 81 S N 0.788 116.425 115.700 -0.104 0.000 2.359 81 S HA -0.207 4.624 4.470 0.602 0.000 0.222 81 S C 2.112 176.656 174.600 -0.093 0.000 1.038 81 S CA 1.794 59.937 58.200 -0.096 0.000 1.051 81 S CB -0.006 63.152 63.200 -0.070 0.000 0.944 81 S HN 0.544 nan 8.310 nan 0.000 0.433 82 A N 2.071 124.853 122.820 -0.064 0.000 1.849 82 A HA -0.152 4.529 4.320 0.602 0.000 0.216 82 A C 2.158 179.727 177.584 -0.025 0.000 1.225 82 A CA 1.909 53.923 52.037 -0.038 0.000 0.653 82 A CB -1.343 17.650 19.000 -0.011 0.000 0.844 82 A HN 0.427 nan 8.150 nan 0.000 0.453 83 L N -0.433 120.796 121.223 0.009 0.000 2.085 83 L HA -0.303 4.398 4.340 0.602 0.000 0.218 83 L C 2.856 179.744 176.870 0.030 0.000 1.080 83 L CA 1.774 56.671 54.840 0.094 0.000 0.776 83 L CB -0.580 41.508 42.059 0.048 0.000 0.891 83 L HN 0.435 nan 8.230 nan 0.000 0.437 84 S N -0.916 114.700 115.700 -0.140 0.000 2.400 84 S HA -0.227 4.604 4.470 0.602 0.000 0.232 84 S C 1.499 175.952 174.600 -0.246 0.000 1.025 84 S CA 1.645 59.699 58.200 -0.242 0.000 0.993 84 S CB -0.226 62.823 63.200 -0.252 0.000 0.808 84 S HN 0.452 nan 8.310 nan 0.000 0.478 85 D N 0.084 120.350 120.400 -0.222 0.000 2.349 85 D HA 0.160 5.161 4.640 0.602 0.000 0.215 85 D C 1.473 177.670 176.300 -0.172 0.000 1.016 85 D CA 0.150 53.934 54.000 -0.360 0.000 0.870 85 D CB 0.092 40.697 40.800 -0.325 0.000 0.917 85 D HN 0.258 nan 8.370 nan 0.000 0.524 86 L N -0.786 120.434 121.223 -0.006 0.000 2.354 86 L HA 0.046 4.747 4.340 0.602 0.000 0.212 86 L C 1.025 177.940 176.870 0.075 0.000 1.091 86 L CA 0.749 55.615 54.840 0.043 0.000 0.828 86 L CB 0.083 42.186 42.059 0.073 0.000 0.973 86 L HN 0.119 nan 8.230 nan 0.000 0.461 87 H N -1.355 117.689 119.070 -0.043 0.000 2.604 87 H HA 0.282 5.197 4.556 0.599 0.000 0.273 87 H C 1.144 176.437 175.328 -0.057 0.000 0.971 87 H CA 0.624 56.687 56.048 0.025 0.000 1.249 87 H CB 0.423 30.264 29.762 0.130 0.000 1.449 87 H HN 0.210 nan 8.280 nan 0.000 0.512 88 A N -0.319 122.416 122.820 -0.142 0.000 3.003 88 A HA 0.400 5.081 4.320 0.602 0.000 0.301 88 A C -0.090 177.528 177.584 0.056 0.000 1.280 88 A CA 0.058 51.829 52.037 -0.443 0.000 0.973 88 A CB -0.206 18.225 19.000 -0.949 0.000 1.110 88 A HN 0.416 nan 8.150 nan 0.000 0.590 89 H N -1.860 117.231 119.070 0.034 0.000 1.981 89 H HA 0.086 5.003 4.556 0.602 0.000 0.117 89 H C 1.432 176.794 175.328 0.057 0.000 1.251 89 H CA 0.801 56.885 56.048 0.060 0.000 0.856 89 H CB -0.173 29.602 29.762 0.022 0.000 0.469 89 H HN 0.216 nan 8.280 nan 0.000 0.213 90 K N 0.939 121.447 120.400 0.179 0.000 1.984 90 K HA 0.110 4.791 4.320 0.602 0.000 0.209 90 K C 1.770 178.410 176.600 0.067 0.000 1.046 90 K CA 1.676 58.019 56.287 0.093 0.000 0.934 90 K CB -0.176 32.351 32.500 0.044 0.000 0.717 90 K HN 0.169 nan 8.250 nan 0.000 0.438 91 L N -0.024 121.238 121.223 0.065 0.000 2.477 91 L HA 0.138 4.839 4.340 0.602 0.000 0.220 91 L C -0.110 176.852 176.870 0.152 0.000 1.106 91 L CA -0.198 54.679 54.840 0.061 0.000 0.851 91 L CB 0.036 42.095 42.059 -0.000 0.000 0.994 91 L HN 0.165 nan 8.230 nan 0.000 0.462 92 R N 0.228 120.860 120.500 0.219 0.000 3.405 92 R HA -0.131 4.570 4.340 0.602 0.000 0.258 92 R C -0.498 176.031 176.300 0.382 0.000 1.030 92 R CA 0.264 56.556 56.100 0.322 0.000 0.691 92 R CB -2.923 27.511 30.300 0.224 0.000 1.093 92 R HN 0.137 nan 8.270 nan 0.000 0.448 93 V N 1.056 121.198 119.914 0.379 0.000 2.434 93 V HA -0.017 4.464 4.120 0.602 0.000 0.281 93 V C 1.303 177.581 176.094 0.308 0.000 1.005 93 V CA -0.478 61.997 62.300 0.292 0.000 1.089 93 V CB 0.639 32.560 31.823 0.164 0.000 0.978 93 V HN 0.176 nan 8.190 nan 0.000 0.474 94 D N 7.429 127.963 120.400 0.222 0.000 2.570 94 D HA -0.006 4.995 4.640 0.602 0.000 0.243 94 D C -1.132 175.261 176.300 0.155 0.000 1.171 94 D CA -1.289 52.821 54.000 0.182 0.000 0.879 94 D CB 1.495 42.398 40.800 0.171 0.000 1.143 94 D HN 0.277 nan 8.370 nan 0.000 0.511 95 P HA -0.227 nan 4.420 nan 0.000 0.220 95 P C 1.279 178.731 177.300 0.254 0.000 1.155 95 P CA 0.999 64.322 63.100 0.372 0.000 0.880 95 P CB 0.199 32.031 31.700 0.219 0.000 0.790 96 V N -0.894 119.073 119.914 0.089 0.000 3.444 96 V HA -0.101 4.380 4.120 0.602 0.000 0.271 96 V C 1.657 177.702 176.094 -0.081 0.000 1.188 96 V CA 1.338 63.646 62.300 0.013 0.000 1.168 96 V CB -1.283 30.531 31.823 -0.016 0.000 0.810 96 V HN 0.175 nan 8.190 nan 0.000 0.500 97 N N 0.076 118.667 118.700 -0.182 0.000 2.446 97 N HA 0.058 5.158 4.740 0.602 0.000 0.179 97 N C 1.350 176.612 175.510 -0.413 0.000 1.054 97 N CA 0.756 53.598 53.050 -0.346 0.000 0.905 97 N CB -0.168 38.013 38.487 -0.511 0.000 0.973 97 N HN 0.489 nan 8.380 nan 0.000 0.448 98 F N 1.219 121.130 119.950 -0.065 0.000 2.456 98 F HA 0.107 5.001 4.527 0.611 0.000 0.298 98 F C 2.075 177.842 175.800 -0.055 0.000 1.104 98 F CA 0.664 58.628 58.000 -0.059 0.000 1.435 98 F CB 0.079 39.035 39.000 -0.075 0.000 1.078 98 F HN -0.070 nan 8.300 nan 0.000 0.546 99 K N 0.302 120.728 120.400 0.044 0.000 2.103 99 K HA -0.015 4.666 4.320 0.602 0.000 0.204 99 K C 1.797 178.362 176.600 -0.059 0.000 1.052 99 K CA 1.028 57.314 56.287 -0.002 0.000 0.945 99 K CB -0.218 32.264 32.500 -0.030 0.000 0.722 99 K HN 0.280 nan 8.250 nan 0.000 0.443 100 L N 0.538 121.658 121.223 -0.172 0.000 2.418 100 L HA -0.028 4.673 4.340 0.602 0.000 0.218 100 L C 2.097 178.956 176.870 -0.019 0.000 1.125 100 L CA 0.137 54.808 54.840 -0.282 0.000 0.835 100 L CB -0.205 41.444 42.059 -0.685 0.000 0.953 100 L HN 0.108 nan 8.230 nan 0.000 0.454 101 L N -1.181 120.032 121.223 -0.018 0.000 2.307 101 L HA 0.055 4.756 4.340 0.602 0.000 0.211 101 L C 2.387 179.302 176.870 0.074 0.000 1.099 101 L CA 1.262 56.115 54.840 0.023 0.000 0.816 101 L CB -0.123 41.925 42.059 -0.018 0.000 0.952 101 L HN 0.009 nan 8.230 nan 0.000 0.455 102 S N -1.074 114.684 115.700 0.096 0.000 2.345 102 S HA -0.226 4.605 4.470 0.602 0.000 0.220 102 S C 1.835 176.548 174.600 0.188 0.000 1.031 102 S CA 1.228 59.504 58.200 0.127 0.000 0.996 102 S CB -0.681 62.587 63.200 0.114 0.000 0.882 102 S HN 0.699 nan 8.310 nan 0.000 0.445 103 H N 0.633 119.755 119.070 0.087 0.000 2.255 103 H HA -0.238 4.681 4.556 0.605 0.000 0.290 103 H C 2.077 177.481 175.328 0.126 0.000 1.087 103 H CA 2.118 58.239 56.048 0.122 0.000 1.213 103 H CB -0.474 29.365 29.762 0.129 0.000 1.349 103 H HN 0.421 nan 8.280 nan 0.000 0.487 104 C N 0.554 119.842 119.300 -0.019 0.000 2.411 104 C HA -0.143 4.678 4.460 0.602 0.000 0.279 104 C C 2.904 177.858 174.990 -0.060 0.000 1.288 104 C CA 0.755 59.694 59.018 -0.131 0.000 1.764 104 C CB -1.218 26.507 27.740 -0.026 0.000 1.974 104 C HN 0.547 nan 8.230 nan 0.000 0.498 105 L N -0.134 121.110 121.223 0.034 0.000 2.156 105 L HA -0.006 4.695 4.340 0.602 0.000 0.208 105 L C 2.214 179.139 176.870 0.090 0.000 1.095 105 L CA 1.556 56.447 54.840 0.084 0.000 0.770 105 L CB -0.528 41.616 42.059 0.143 0.000 0.914 105 L HN 0.125 nan 8.230 nan 0.000 0.439 106 L N -1.397 119.888 121.223 0.103 0.000 2.072 106 L HA -0.094 4.607 4.340 0.602 0.000 0.205 106 L C 2.480 179.298 176.870 -0.086 0.000 1.079 106 L CA 1.293 56.197 54.840 0.106 0.000 0.752 106 L CB -1.171 41.029 42.059 0.235 0.000 0.906 106 L HN 0.048 nan 8.230 nan 0.000 0.436 107 V N -0.996 118.848 119.914 -0.117 0.000 2.626 107 V HA -0.225 4.256 4.120 0.602 0.000 0.252 107 V C 2.358 178.325 176.094 -0.213 0.000 1.067 107 V CA 1.772 63.957 62.300 -0.190 0.000 1.081 107 V CB -0.824 30.849 31.823 -0.250 0.000 0.686 107 V HN 0.468 nan 8.190 nan 0.000 0.468 108 T N 0.079 114.538 114.554 -0.158 0.000 2.770 108 T HA -0.050 4.661 4.350 0.602 0.000 0.258 108 T C 1.889 176.491 174.700 -0.164 0.000 1.039 108 T CA 1.102 63.119 62.100 -0.138 0.000 1.143 108 T CB -0.239 68.589 68.868 -0.067 0.000 0.866 108 T HN 0.190 nan 8.240 nan 0.000 0.428 109 L N 1.424 122.569 121.223 -0.129 0.000 1.989 109 L HA -0.055 4.646 4.340 0.602 0.000 0.211 109 L C 2.821 179.486 176.870 -0.342 0.000 1.071 109 L CA 1.864 56.563 54.840 -0.234 0.000 0.749 109 L CB -0.973 41.098 42.059 0.021 0.000 0.890 109 L HN 0.262 nan 8.230 nan 0.000 0.431 110 A N -1.100 121.346 122.820 -0.624 0.000 1.978 110 A HA -0.170 4.511 4.320 0.602 0.000 0.220 110 A C 2.410 179.771 177.584 -0.372 0.000 1.170 110 A CA 1.832 53.384 52.037 -0.808 0.000 0.636 110 A CB -0.863 17.494 19.000 -1.071 0.000 0.810 110 A HN 0.448 nan 8.150 nan 0.000 0.448 111 A N -1.680 120.931 122.820 -0.349 0.000 1.930 111 A HA -0.069 4.612 4.320 0.602 0.000 0.215 111 A C 2.041 179.368 177.584 -0.428 0.000 1.176 111 A CA 1.283 53.096 52.037 -0.374 0.000 0.632 111 A CB -0.653 18.075 19.000 -0.453 0.000 0.819 111 A HN 0.650 nan 8.150 nan 0.000 0.445 112 H N -0.739 118.179 119.070 -0.252 0.000 2.448 112 H HA 0.005 4.920 4.556 0.598 0.000 0.292 112 H C 0.518 175.832 175.328 -0.024 0.000 1.035 112 H CA 1.432 57.361 56.048 -0.198 0.000 1.349 112 H CB -0.069 29.455 29.762 -0.396 0.000 1.425 112 H HN 0.916 nan 8.280 nan 0.000 0.539 113 H N -0.893 118.198 119.070 0.035 0.000 2.534 113 H HA 0.237 5.157 4.556 0.607 0.000 0.250 113 H C -2.135 173.213 175.328 0.032 0.000 1.256 113 H CA -1.968 54.108 56.048 0.048 0.000 1.000 113 H CB 0.395 30.209 29.762 0.087 0.000 1.801 113 H HN 0.037 nan 8.280 nan 0.000 0.569 114 P HA -0.105 nan 4.420 nan 0.000 0.249 114 P C -0.072 177.294 177.300 0.110 0.000 1.227 114 P CA 0.763 63.920 63.100 0.096 0.000 0.753 114 P CB 0.321 32.041 31.700 0.033 0.000 0.966 115 D N -0.660 119.794 120.400 0.090 0.000 2.454 115 D HA -0.042 4.959 4.640 0.602 0.000 0.219 115 D C 1.447 177.767 176.300 0.032 0.000 1.081 115 D CA 0.480 54.516 54.000 0.059 0.000 0.867 115 D CB -0.044 40.782 40.800 0.042 0.000 1.054 115 D HN 0.261 nan 8.370 nan 0.000 0.500 116 D N -0.512 119.880 120.400 -0.013 0.000 2.240 116 D HA -0.127 4.874 4.640 0.602 0.000 0.206 116 D C 0.666 176.950 176.300 -0.027 0.000 0.963 116 D CA 0.075 54.031 54.000 -0.073 0.000 0.863 116 D CB -0.317 40.354 40.800 -0.215 0.000 0.973 116 D HN -0.073 nan 8.370 nan 0.000 0.501 117 F N 2.337 122.185 119.950 -0.171 0.000 2.546 117 F HA 0.116 5.005 4.527 0.605 0.000 0.379 117 F C 0.076 175.876 175.800 0.001 0.000 1.179 117 F CA -0.390 57.565 58.000 -0.076 0.000 1.337 117 F CB -1.195 37.801 39.000 -0.007 0.000 1.764 117 F HN 0.021 nan 8.300 nan 0.000 0.673 118 N N 1.519 120.175 118.700 -0.074 0.000 2.445 118 N HA 0.286 5.387 4.740 0.602 0.000 0.264 118 N C -2.084 173.342 175.510 -0.139 0.000 1.227 118 N CA -1.804 51.211 53.050 -0.059 0.000 0.963 118 N CB 0.285 38.752 38.487 -0.033 0.000 1.188 118 N HN -0.068 nan 8.380 nan 0.000 0.491 119 P HA -0.196 nan 4.420 nan 0.000 0.218 119 P C 0.650 177.902 177.300 -0.079 0.000 1.150 119 P CA 1.554 64.617 63.100 -0.060 0.000 0.841 119 P CB 0.123 31.802 31.700 -0.036 0.000 0.784 120 S N -1.289 114.367 115.700 -0.073 0.000 2.377 120 S HA -0.069 4.761 4.470 0.602 0.000 0.223 120 S C 1.961 176.517 174.600 -0.073 0.000 1.030 120 S CA 0.918 59.083 58.200 -0.060 0.000 0.970 120 S CB -1.013 62.161 63.200 -0.043 0.000 0.830 120 S HN -0.025 nan 8.310 nan 0.000 0.473 121 V N 2.051 121.894 119.914 -0.119 0.000 2.407 121 V HA -0.189 4.292 4.120 0.602 0.000 0.248 121 V C 2.371 178.351 176.094 -0.190 0.000 1.055 121 V CA 1.896 64.117 62.300 -0.132 0.000 1.049 121 V CB -0.775 30.962 31.823 -0.144 0.000 0.662 121 V HN 0.531 nan 8.190 nan 0.000 0.455 122 H N 1.304 120.074 119.070 -0.500 0.000 2.256 122 H HA -0.115 4.803 4.556 0.603 0.000 0.299 122 H C 2.281 177.509 175.328 -0.167 0.000 1.071 122 H CA 2.168 57.894 56.048 -0.536 0.000 1.280 122 H CB -0.617 28.770 29.762 -0.624 0.000 1.370 122 H HN 0.306 nan 8.280 nan 0.000 0.490 123 A N 0.172 123.032 122.820 0.067 0.000 1.903 123 A HA -0.223 4.458 4.320 0.602 0.000 0.219 123 A C 2.806 180.422 177.584 0.055 0.000 1.191 123 A CA 2.509 54.555 52.037 0.016 0.000 0.638 123 A CB -1.047 17.929 19.000 -0.040 0.000 0.823 123 A HN 0.556 nan 8.150 nan 0.000 0.451 124 S N -0.429 115.291 115.700 0.033 0.000 2.382 124 S HA -0.049 4.782 4.470 0.602 0.000 0.228 124 S C 1.659 176.312 174.600 0.089 0.000 1.027 124 S CA 1.413 59.637 58.200 0.041 0.000 0.991 124 S CB -0.361 62.843 63.200 0.007 0.000 0.823 124 S HN 0.495 nan 8.310 nan 0.000 0.469 125 L N 0.895 122.186 121.223 0.113 0.000 2.492 125 L HA 0.032 4.733 4.340 0.602 0.000 0.223 125 L C 1.844 178.856 176.870 0.238 0.000 1.132 125 L CA 0.735 55.690 54.840 0.192 0.000 0.850 125 L CB -0.245 41.950 42.059 0.225 0.000 0.966 125 L HN 0.272 nan 8.230 nan 0.000 0.454 126 D N -0.368 120.158 120.400 0.211 0.000 2.349 126 D HA -0.097 4.904 4.640 0.602 0.000 0.215 126 D C 1.928 178.304 176.300 0.127 0.000 1.016 126 D CA 0.703 54.819 54.000 0.193 0.000 0.870 126 D CB 0.399 41.321 40.800 0.205 0.000 0.917 126 D HN 0.078 nan 8.370 nan 0.000 0.524 127 K N -1.126 119.350 120.400 0.127 0.000 2.335 127 K HA 0.099 4.780 4.320 0.602 0.000 0.195 127 K C 1.265 177.937 176.600 0.120 0.000 1.058 127 K CA -0.068 56.275 56.287 0.092 0.000 0.988 127 K CB 0.046 32.589 32.500 0.072 0.000 0.880 127 K HN 0.037 nan 8.250 nan 0.000 0.513 128 F N 2.229 122.173 119.950 -0.010 0.000 2.014 128 F HA -0.154 4.732 4.527 0.599 0.000 0.295 128 F C 1.532 177.302 175.800 -0.049 0.000 1.145 128 F CA 1.521 59.494 58.000 -0.044 0.000 1.178 128 F CB -0.594 38.367 39.000 -0.065 0.000 0.972 128 F HN -0.173 nan 8.300 nan 0.000 0.476 129 L N 0.258 121.435 121.223 -0.077 0.000 2.137 129 L HA -0.261 4.439 4.340 0.602 0.000 0.213 129 L C 2.675 179.459 176.870 -0.143 0.000 1.085 129 L CA 1.237 55.962 54.840 -0.191 0.000 0.760 129 L CB -1.456 40.615 42.059 0.020 0.000 0.893 129 L HN 0.350 nan 8.230 nan 0.000 0.434 130 A N 1.547 124.330 122.820 -0.061 0.000 1.840 130 A HA -0.192 4.489 4.320 0.602 0.000 0.214 130 A C 2.044 179.562 177.584 -0.110 0.000 1.198 130 A CA 1.701 53.706 52.037 -0.054 0.000 0.608 130 A CB -0.716 18.279 19.000 -0.008 0.000 0.839 130 A HN 0.613 nan 8.150 nan 0.000 0.443 131 N N 0.356 118.990 118.700 -0.109 0.000 2.512 131 N HA -0.064 5.037 4.740 0.602 0.000 0.183 131 N C 1.105 176.482 175.510 -0.221 0.000 1.073 131 N CA 1.594 54.567 53.050 -0.128 0.000 0.911 131 N CB -0.701 37.746 38.487 -0.066 0.000 0.964 131 N HN 0.231 nan 8.380 nan 0.000 0.447 132 V N 0.085 119.791 119.914 -0.347 0.000 2.407 132 V HA -0.105 4.376 4.120 0.602 0.000 0.245 132 V C 2.310 178.179 176.094 -0.375 0.000 1.041 132 V CA 1.551 63.593 62.300 -0.431 0.000 1.040 132 V CB -0.767 30.661 31.823 -0.659 0.000 0.671 132 V HN 0.313 nan 8.190 nan 0.000 0.455 133 S N 0.082 115.583 115.700 -0.331 0.000 2.351 133 S HA -0.238 4.593 4.470 0.602 0.000 0.220 133 S C 2.128 176.475 174.600 -0.420 0.000 1.035 133 S CA 2.182 60.148 58.200 -0.391 0.000 1.031 133 S CB -0.584 62.512 63.200 -0.174 0.000 0.928 133 S HN 0.650 nan 8.310 nan 0.000 0.433 134 T N 2.208 116.610 114.554 -0.254 0.000 2.653 134 T HA -0.126 4.585 4.350 0.602 0.000 0.268 134 T C 1.891 176.450 174.700 -0.235 0.000 1.035 134 T CA 1.417 63.399 62.100 -0.196 0.000 1.154 134 T CB -0.611 68.183 68.868 -0.123 0.000 0.862 134 T HN 0.145 nan 8.240 nan 0.000 0.441 135 V N 1.421 121.185 119.914 -0.249 0.000 2.287 135 V HA -0.121 4.360 4.120 0.602 0.000 0.248 135 V C 2.189 178.089 176.094 -0.324 0.000 1.053 135 V CA 1.523 63.677 62.300 -0.243 0.000 1.027 135 V CB -0.543 31.145 31.823 -0.225 0.000 0.646 135 V HN 0.502 nan 8.190 nan 0.000 0.447 136 L N -0.319 120.624 121.223 -0.467 0.000 2.675 136 L HA 0.032 4.733 4.340 0.602 0.000 0.239 136 L C 0.608 177.072 176.870 -0.677 0.000 1.151 136 L CA 0.659 55.129 54.840 -0.617 0.000 0.905 136 L CB -0.510 41.007 42.059 -0.904 0.000 1.057 136 L HN 0.286 nan 8.230 nan 0.000 0.435 137 T N -1.569 112.688 114.554 -0.495 0.000 3.839 137 T HA 0.162 4.873 4.350 0.602 0.000 0.230 137 T C 0.688 175.291 174.700 -0.162 0.000 1.095 137 T CA 0.089 61.971 62.100 -0.363 0.000 1.470 137 T CB 0.605 69.334 68.868 -0.232 0.000 0.881 137 T HN 0.372 nan 8.240 nan 0.000 0.637 138 S N 0.544 116.113 115.700 -0.218 0.000 3.597 138 S HA 0.227 5.058 4.470 0.602 0.000 0.206 138 S C 1.742 176.301 174.600 -0.068 0.000 0.948 138 S CA -0.426 57.719 58.200 -0.092 0.000 0.863 138 S CB -0.044 63.090 63.200 -0.110 0.000 1.015 138 S HN 0.110 nan 8.310 nan 0.000 0.616 139 K N 1.229 121.538 120.400 -0.151 0.000 2.206 139 K HA -0.232 4.449 4.320 0.602 0.000 0.211 139 K C 1.534 178.219 176.600 0.142 0.000 1.047 139 K CA 1.888 58.122 56.287 -0.089 0.000 0.933 139 K CB -1.198 31.106 32.500 -0.327 0.000 0.721 139 K HN 0.520 nan 8.250 nan 0.000 0.471 140 Y N 0.363 120.746 120.300 0.138 0.000 2.331 140 Y HA -0.400 4.510 4.550 0.600 0.000 0.254 140 Y C 1.304 177.284 175.900 0.134 0.000 1.346 140 Y CA 2.164 60.364 58.100 0.166 0.000 1.037 140 Y CB -0.327 38.179 38.460 0.077 0.000 0.840 140 Y HN 0.217 nan 8.280 nan 0.000 0.528 141 R N 0.000 120.651 120.500 0.252 0.000 2.786 141 R HA 0.000 4.701 4.340 0.602 0.000 0.208 141 R CA 0.000 56.170 56.100 0.116 0.000 0.921 141 R CB 0.000 30.320 30.300 0.034 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535