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 2b4p_1_A DATA FIRST_RESID 33 DATA SEQUENCE MTVTEPVGSY ARAERPQDFE GFVWRLDNDG KEALPRNFRT SADALRAPEK DATA SEQUENCE KFHLDAAYVP SREGMDALHI SGSSAFTPAQ LKNVAAKLRE KTAGPIYDVD DATA SEQUENCE LRQESHGYLD GIPVSWYGER DWANLGKSQH EALADERHRL HAALHKTVYI DATA SEQUENCE APLGKHKLPE GGEVRRVQKV QTEQEVAEAA GMRYFRIAAT NHVWPTPENI DATA SEQUENCE DRFLAFYRTL PQDAWLHFHC EAGVGRTTAF MVMTDMLKNP SVSLKDILYR DATA SEQUENCE QHEIGGFYYG EFPIKTKDKD SWKTKYYREK IVMIEQFYRY VQENRADGYQ DATA SEQUENCE TPWSVWLKSH PAKA 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 33 M HA 0.000 nan 4.480 nan 0.000 0.227 33 M C 0.000 176.293 176.300 -0.011 0.000 1.140 33 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 33 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 34 T N 1.960 116.508 114.554 -0.009 0.000 2.912 34 T HA 0.680 5.014 4.350 -0.027 0.000 0.299 34 T C -0.409 174.288 174.700 -0.004 0.000 1.052 34 T CA 0.029 62.123 62.100 -0.009 0.000 0.996 34 T CB 1.681 70.543 68.868 -0.009 0.000 1.070 34 T HN 1.844 nan 8.240 nan 0.000 0.465 35 V N 1.335 121.248 119.914 -0.003 0.000 2.488 35 V HA 0.320 4.423 4.120 -0.027 0.000 0.277 35 V C 1.190 177.293 176.094 0.014 0.000 1.046 35 V CA -0.010 62.294 62.300 0.008 0.000 0.986 35 V CB 0.303 32.134 31.823 0.013 0.000 0.989 35 V HN 0.962 nan 8.190 nan 0.000 0.475 36 T N 3.111 117.677 114.554 0.019 0.000 2.701 36 T HA -0.027 4.307 4.350 -0.027 0.000 0.263 36 T C 0.567 175.291 174.700 0.039 0.000 1.040 36 T CA 1.534 63.649 62.100 0.024 0.000 1.147 36 T CB -0.159 68.723 68.868 0.023 0.000 0.865 36 T HN 0.836 nan 8.240 nan 0.000 0.426 37 E N 1.622 121.859 120.200 0.061 0.000 2.216 37 E HA 0.343 4.676 4.350 -0.027 0.000 0.260 37 E C -2.528 174.150 176.600 0.131 0.000 0.880 37 E CA -2.115 54.343 56.400 0.097 0.000 0.765 37 E CB 1.858 31.639 29.700 0.134 0.000 1.174 37 E HN 0.278 nan 8.360 nan 0.000 0.417 38 P HA 0.190 nan 4.420 nan 0.000 0.276 38 P C 0.133 177.466 177.300 0.055 0.000 1.252 38 P CA -0.564 62.575 63.100 0.065 0.000 0.802 38 P CB 0.871 32.571 31.700 -0.001 0.000 1.035 39 V N 0.954 120.865 119.914 -0.006 0.000 2.644 39 V HA 0.224 4.327 4.120 -0.027 0.000 0.305 39 V C 1.791 177.742 176.094 -0.239 0.000 1.053 39 V CA 1.942 64.096 62.300 -0.244 0.000 1.186 39 V CB -0.491 31.230 31.823 -0.170 0.000 0.895 39 V HN 1.136 nan 8.190 nan 0.000 0.490 40 G N 3.958 112.540 108.800 -0.363 0.000 2.213 40 G HA2 -0.217 3.727 3.960 -0.027 0.000 0.226 40 G HA3 -0.217 3.727 3.960 -0.027 0.000 0.226 40 G C 0.572 175.530 174.900 0.096 0.000 0.992 40 G CA 0.212 45.272 45.100 -0.066 0.000 0.632 40 G HN 0.783 nan 8.290 nan 0.000 0.511 41 S N 0.127 115.849 115.700 0.037 0.000 2.855 41 S HA 0.385 4.838 4.470 -0.027 0.000 0.249 41 S C 1.250 175.996 174.600 0.243 0.000 1.033 41 S CA -0.298 57.981 58.200 0.131 0.000 1.038 41 S CB 0.076 63.336 63.200 0.100 0.000 0.960 41 S HN 0.345 nan 8.310 nan 0.000 0.548 42 Y N 2.178 122.577 120.300 0.166 0.000 2.151 42 Y HA -0.188 4.345 4.550 -0.028 0.000 0.284 42 Y C 2.633 178.673 175.900 0.234 0.000 1.166 42 Y CA 0.557 58.763 58.100 0.178 0.000 1.163 42 Y CB -1.194 37.366 38.460 0.167 0.000 0.974 42 Y HN 0.448 nan 8.280 nan 0.000 0.511 43 A N 0.148 123.231 122.820 0.438 0.000 2.076 43 A HA -0.221 4.082 4.320 -0.027 0.000 0.220 43 A C 2.307 179.883 177.584 -0.014 0.000 1.160 43 A CA 1.363 53.472 52.037 0.121 0.000 0.653 43 A CB -0.666 18.207 19.000 -0.213 0.000 0.801 43 A HN 0.446 nan 8.150 nan 0.000 0.455 44 R N -0.693 119.839 120.500 0.053 0.000 2.241 44 R HA -0.039 4.285 4.340 -0.027 0.000 0.224 44 R C 2.087 178.412 176.300 0.041 0.000 1.101 44 R CA 0.903 57.015 56.100 0.020 0.000 0.995 44 R CB -0.297 30.030 30.300 0.044 0.000 0.870 44 R HN 0.518 nan 8.270 nan 0.000 0.463 45 A N 0.824 123.695 122.820 0.086 0.000 2.123 45 A HA -0.006 4.298 4.320 -0.027 0.000 0.214 45 A C 0.475 178.119 177.584 0.100 0.000 1.152 45 A CA 0.320 52.407 52.037 0.084 0.000 0.728 45 A CB 0.135 19.186 19.000 0.085 0.000 0.814 45 A HN 0.103 nan 8.150 nan 0.000 0.464 46 E N 0.625 120.888 120.200 0.105 0.000 2.392 46 E HA 0.196 4.529 4.350 -0.027 0.000 0.259 46 E C -0.495 176.202 176.600 0.162 0.000 1.108 46 E CA -0.144 56.358 56.400 0.171 0.000 0.916 46 E CB 0.466 30.246 29.700 0.134 0.000 0.989 46 E HN 0.351 nan 8.360 nan 0.000 0.432 47 R N 2.405 123.078 120.500 0.288 0.000 2.215 47 R HA 0.201 4.525 4.340 -0.027 0.000 0.336 47 R C -1.907 174.583 176.300 0.317 0.000 0.996 47 R CA -1.748 54.480 56.100 0.213 0.000 0.847 47 R CB 0.652 31.031 30.300 0.132 0.000 1.127 47 R HN 0.202 nan 8.270 nan 0.000 0.465 48 P HA -0.258 nan 4.420 nan 0.000 0.217 48 P C 1.206 178.631 177.300 0.208 0.000 1.148 48 P CA 1.183 64.419 63.100 0.226 0.000 0.828 48 P CB 0.226 31.978 31.700 0.087 0.000 0.783 49 Q N -0.846 119.018 119.800 0.108 0.000 2.364 49 Q HA -0.155 4.169 4.340 -0.027 0.000 0.209 49 Q C 0.427 176.402 176.000 -0.042 0.000 0.977 49 Q CA 1.391 57.217 55.803 0.038 0.000 0.885 49 Q CB -0.853 27.894 28.738 0.015 0.000 0.941 49 Q HN 0.289 nan 8.270 nan 0.000 0.464 50 D N -0.347 119.976 120.400 -0.130 0.000 2.328 50 D HA 0.125 4.748 4.640 -0.027 0.000 0.221 50 D C -0.361 175.422 176.300 -0.863 0.000 1.072 50 D CA 0.148 53.844 54.000 -0.508 0.000 0.850 50 D CB 0.106 40.495 40.800 -0.685 0.000 0.922 50 D HN 0.268 nan 8.370 nan 0.000 0.516 51 F N 0.707 120.665 119.950 0.013 0.000 2.777 51 F HA 0.212 4.722 4.527 -0.027 0.000 0.361 51 F C 0.499 176.301 175.800 0.004 0.000 1.254 51 F CA -0.753 57.248 58.000 0.002 0.000 1.181 51 F CB 0.233 39.283 39.000 0.083 0.000 1.082 51 F HN -0.344 nan 8.300 nan 0.000 0.510 52 E N 1.081 121.349 120.200 0.112 0.000 2.398 52 E HA 0.288 4.622 4.350 -0.027 0.000 0.263 52 E C 0.852 177.490 176.600 0.063 0.000 1.046 52 E CA -0.180 56.283 56.400 0.106 0.000 0.908 52 E CB 0.857 30.617 29.700 0.100 0.000 0.963 52 E HN 0.368 nan 8.360 nan 0.000 0.431 53 G N 1.220 110.005 108.800 -0.024 0.000 2.491 53 G HA2 0.163 4.106 3.960 -0.027 0.000 0.238 53 G HA3 0.163 4.106 3.960 -0.027 0.000 0.238 53 G C -0.030 174.540 174.900 -0.550 0.000 1.277 53 G CA -0.191 44.579 45.100 -0.550 0.000 0.851 53 G HN 0.641 nan 8.290 nan 0.000 0.573 54 F N -0.257 119.088 119.950 -1.008 0.000 2.975 54 F HA 0.572 5.082 4.527 -0.028 0.000 0.366 54 F C -0.286 175.018 175.800 -0.827 0.000 1.071 54 F CA -0.626 56.977 58.000 -0.661 0.000 1.102 54 F CB 0.249 39.089 39.000 -0.266 0.000 1.176 54 F HN 0.568 nan 8.300 nan 0.000 0.545 55 V N 0.059 119.008 119.914 -1.608 0.000 3.147 55 V HA 0.382 4.485 4.120 -0.027 0.000 0.299 55 V C -1.914 173.781 176.094 -0.665 0.000 1.302 55 V CA -1.192 60.611 62.300 -0.828 0.000 1.015 55 V CB 1.947 33.541 31.823 -0.381 0.000 1.086 55 V HN 0.275 nan 8.190 nan 0.000 0.437 56 W N 5.352 126.629 121.300 -0.039 0.000 2.481 56 W HA 0.515 5.158 4.660 -0.029 0.000 0.320 56 W C 0.715 177.149 176.519 -0.142 0.000 1.209 56 W CA -0.182 57.201 57.345 0.063 0.000 1.400 56 W CB 0.544 30.086 29.460 0.136 0.000 1.361 56 W HN 0.468 nan 8.180 nan 0.000 0.456 57 R N 3.849 124.401 120.500 0.086 0.000 2.410 57 R HA 0.294 4.618 4.340 -0.027 0.000 0.288 57 R C -0.563 175.721 176.300 -0.027 0.000 1.051 57 R CA -0.946 55.106 56.100 -0.080 0.000 1.021 57 R CB 0.845 31.026 30.300 -0.198 0.000 1.032 57 R HN 0.478 nan 8.270 nan 0.000 0.481 58 L N 4.722 125.895 121.223 -0.083 0.000 2.369 58 L HA 0.112 4.435 4.340 -0.027 0.000 0.279 58 L C 0.270 177.101 176.870 -0.065 0.000 1.108 58 L CA 0.533 55.335 54.840 -0.064 0.000 0.852 58 L CB 0.917 42.935 42.059 -0.068 0.000 1.169 58 L HN 0.694 nan 8.230 nan 0.000 0.452 59 D N 2.912 123.274 120.400 -0.063 0.000 2.249 59 D HA 0.014 4.638 4.640 -0.027 0.000 0.205 59 D C 0.146 176.415 176.300 -0.052 0.000 0.962 59 D CA 0.917 54.873 54.000 -0.073 0.000 0.860 59 D CB 0.176 40.905 40.800 -0.118 0.000 0.955 59 D HN 0.534 nan 8.370 nan 0.000 0.505 60 N N 0.400 119.081 118.700 -0.031 0.000 2.521 60 N HA -0.040 4.684 4.740 -0.027 0.000 0.269 60 N C -0.898 174.619 175.510 0.012 0.000 1.079 60 N CA -0.213 52.837 53.050 0.002 0.000 0.980 60 N CB 1.872 40.374 38.487 0.026 0.000 1.667 60 N HN -0.256 nan 8.380 nan 0.000 0.498 61 D N 1.797 122.204 120.400 0.013 0.000 2.363 61 D HA 0.119 4.742 4.640 -0.027 0.000 0.226 61 D C 1.144 177.458 176.300 0.022 0.000 1.020 61 D CA 0.908 54.916 54.000 0.013 0.000 0.892 61 D CB -0.430 40.376 40.800 0.009 0.000 0.900 61 D HN 0.852 nan 8.370 nan 0.000 0.531 62 G N 0.731 109.551 108.800 0.034 0.000 2.225 62 G HA2 -0.406 3.538 3.960 -0.027 0.000 0.267 62 G HA3 -0.406 3.538 3.960 -0.027 0.000 0.267 62 G C 0.970 175.885 174.900 0.024 0.000 1.024 62 G CA 0.691 45.813 45.100 0.037 0.000 0.784 62 G HN 0.470 nan 8.290 nan 0.000 0.507 63 K N -0.656 119.757 120.400 0.022 0.000 2.243 63 K HA 0.053 4.357 4.320 -0.027 0.000 0.201 63 K C 0.953 177.561 176.600 0.013 0.000 1.051 63 K CA 0.636 56.932 56.287 0.015 0.000 0.970 63 K CB 0.091 32.600 32.500 0.015 0.000 0.755 63 K HN 0.423 nan 8.250 nan 0.000 0.465 64 E N -0.181 120.030 120.200 0.018 0.000 2.280 64 E HA 0.170 4.503 4.350 -0.027 0.000 0.264 64 E C 0.584 177.183 176.600 -0.001 0.000 1.064 64 E CA -0.138 56.270 56.400 0.012 0.000 0.900 64 E CB 1.253 30.968 29.700 0.024 0.000 1.123 64 E HN 0.030 nan 8.360 nan 0.000 0.418 65 A N 1.632 124.441 122.820 -0.019 0.000 2.014 65 A HA 0.051 4.354 4.320 -0.027 0.000 0.218 65 A C 0.866 178.405 177.584 -0.075 0.000 1.163 65 A CA 0.945 52.954 52.037 -0.047 0.000 0.652 65 A CB 0.011 18.977 19.000 -0.057 0.000 0.808 65 A HN 0.436 nan 8.150 nan 0.000 0.449 66 L N -0.577 120.607 121.223 -0.066 0.000 2.309 66 L HA 0.411 4.735 4.340 -0.027 0.000 0.261 66 L C -2.360 174.517 176.870 0.011 0.000 1.021 66 L CA -2.651 52.126 54.840 -0.105 0.000 0.823 66 L CB 2.192 44.125 42.059 -0.210 0.000 1.366 66 L HN -0.027 nan 8.230 nan 0.000 0.423 67 P HA 0.149 nan 4.420 nan 0.000 0.274 67 P C -1.064 176.357 177.300 0.202 0.000 1.260 67 P CA -0.552 62.663 63.100 0.192 0.000 0.793 67 P CB 0.586 32.494 31.700 0.347 0.000 1.048 68 R N 0.753 121.368 120.500 0.192 0.000 2.560 68 R HA 0.164 4.488 4.340 -0.027 0.000 0.270 68 R C 0.811 177.250 176.300 0.231 0.000 1.074 68 R CA -0.384 55.824 56.100 0.180 0.000 1.140 68 R CB -0.770 29.608 30.300 0.131 0.000 1.073 68 R HN 0.570 nan 8.270 nan 0.000 0.527 69 N N 0.351 119.174 118.700 0.205 0.000 2.725 69 N HA -0.255 4.469 4.740 -0.027 0.000 0.249 69 N C -0.545 175.115 175.510 0.250 0.000 1.103 69 N CA 0.658 53.826 53.050 0.197 0.000 0.707 69 N CB -1.264 37.324 38.487 0.167 0.000 1.043 69 N HN 0.462 nan 8.380 nan 0.000 0.553 70 F N 2.318 122.367 119.950 0.164 0.000 2.543 70 F HA 0.184 4.693 4.527 -0.029 0.000 0.375 70 F C 1.071 176.982 175.800 0.183 0.000 1.075 70 F CA -0.097 58.025 58.000 0.204 0.000 1.225 70 F CB 0.475 39.578 39.000 0.171 0.000 1.099 70 F HN 0.120 nan 8.300 nan 0.000 0.561 71 R N 3.178 123.351 120.500 -0.545 0.000 2.680 71 R HA 0.674 4.997 4.340 -0.027 0.000 0.269 71 R C -1.515 174.582 176.300 -0.338 0.000 1.026 71 R CA -0.839 55.050 56.100 -0.352 0.000 0.889 71 R CB 1.519 31.770 30.300 -0.083 0.000 1.241 71 R HN 0.626 nan 8.270 nan 0.000 0.463 72 T N -2.208 112.274 114.554 -0.121 0.000 2.901 72 T HA 0.264 4.598 4.350 -0.027 0.000 0.293 72 T C 0.812 175.584 174.700 0.121 0.000 1.084 72 T CA -0.322 61.843 62.100 0.108 0.000 1.008 72 T CB 1.766 70.828 68.868 0.322 0.000 1.170 72 T HN 0.654 nan 8.240 nan 0.000 0.509 73 S N 0.073 115.852 115.700 0.131 0.000 2.603 73 S HA 0.165 4.619 4.470 -0.027 0.000 0.229 73 S C 1.791 176.456 174.600 0.107 0.000 0.972 73 S CA 0.227 58.468 58.200 0.068 0.000 0.935 73 S CB -0.615 62.574 63.200 -0.019 0.000 0.769 73 S HN 1.046 nan 8.310 nan 0.000 0.536 74 A N 0.868 123.800 122.820 0.185 0.000 2.267 74 A HA 0.259 4.562 4.320 -0.027 0.000 0.213 74 A C 0.260 177.916 177.584 0.120 0.000 1.192 74 A CA -0.216 51.926 52.037 0.175 0.000 0.851 74 A CB -0.054 19.098 19.000 0.254 0.000 0.881 74 A HN 0.397 nan 8.150 nan 0.000 0.494 75 D N 0.706 121.166 120.400 0.101 0.000 2.357 75 D HA 0.452 5.075 4.640 -0.027 0.000 0.242 75 D C 0.471 176.803 176.300 0.052 0.000 1.153 75 D CA 0.521 54.564 54.000 0.072 0.000 0.918 75 D CB 0.870 41.702 40.800 0.053 0.000 1.181 75 D HN 0.297 nan 8.370 nan 0.000 0.435 76 A N 1.344 124.190 122.820 0.043 0.000 2.371 76 A HA 0.364 4.668 4.320 -0.027 0.000 0.257 76 A C 0.178 177.774 177.584 0.020 0.000 1.089 76 A CA -0.489 51.567 52.037 0.031 0.000 0.794 76 A CB 0.115 19.132 19.000 0.028 0.000 1.029 76 A HN 0.527 nan 8.150 nan 0.000 0.488 77 L N 2.175 123.407 121.223 0.016 0.000 2.380 77 L HA 0.370 4.694 4.340 -0.027 0.000 0.273 77 L C 0.860 177.730 176.870 0.000 0.000 1.138 77 L CA 0.007 54.852 54.840 0.008 0.000 0.832 77 L CB 0.424 42.496 42.059 0.022 0.000 1.124 77 L HN 0.807 nan 8.230 nan 0.000 0.454 78 R N 1.322 121.810 120.500 -0.020 0.000 2.943 78 R HA 0.680 5.003 4.340 -0.027 0.000 0.246 78 R C -0.489 175.797 176.300 -0.024 0.000 1.201 78 R CA -1.013 55.076 56.100 -0.020 0.000 1.056 78 R CB 1.521 31.805 30.300 -0.026 0.000 1.243 78 R HN 0.711 nan 8.270 nan 0.000 0.498 79 A N 2.606 125.419 122.820 -0.011 0.000 2.531 79 A HA 0.194 4.497 4.320 -0.027 0.000 0.236 79 A C -1.862 175.713 177.584 -0.014 0.000 1.062 79 A CA -0.687 51.352 52.037 0.002 0.000 0.760 79 A CB -0.518 18.485 19.000 0.006 0.000 0.995 79 A HN 0.397 nan 8.150 nan 0.000 0.501 80 P HA 0.179 nan 4.420 nan 0.000 0.274 80 P C -0.583 176.804 177.300 0.144 0.000 1.237 80 P CA -0.311 62.851 63.100 0.104 0.000 0.793 80 P CB 0.584 32.318 31.700 0.057 0.000 0.977 81 E N 0.960 121.373 120.200 0.355 0.000 2.344 81 E HA 0.017 4.350 4.350 -0.027 0.000 0.270 81 E C 1.147 177.730 176.600 -0.028 0.000 1.021 81 E CA -0.196 56.294 56.400 0.150 0.000 0.887 81 E CB 0.575 30.408 29.700 0.222 0.000 0.997 81 E HN 0.334 nan 8.360 nan 0.000 0.429 82 K N 2.854 123.184 120.400 -0.117 0.000 2.152 82 K HA -0.229 4.075 4.320 -0.027 0.000 0.206 82 K C 1.950 178.331 176.600 -0.364 0.000 1.048 82 K CA 1.475 57.626 56.287 -0.227 0.000 0.933 82 K CB -0.105 32.278 32.500 -0.194 0.000 0.721 82 K HN 0.445 nan 8.250 nan 0.000 0.447 83 K N 0.545 120.724 120.400 -0.368 0.000 2.211 83 K HA -0.158 4.145 4.320 -0.027 0.000 0.204 83 K C 1.378 177.722 176.600 -0.426 0.000 1.047 83 K CA 1.533 57.562 56.287 -0.431 0.000 0.935 83 K CB -0.260 31.870 32.500 -0.616 0.000 0.728 83 K HN 0.131 nan 8.250 nan 0.000 0.452 84 F N 0.526 120.301 119.950 -0.292 0.000 2.789 84 F HA 0.134 4.643 4.527 -0.029 0.000 0.300 84 F C -0.181 175.542 175.800 -0.128 0.000 1.132 84 F CA -0.190 57.585 58.000 -0.375 0.000 1.404 84 F CB -0.309 38.175 39.000 -0.860 0.000 1.114 84 F HN 0.096 nan 8.300 nan 0.000 0.584 85 H N 0.285 119.302 119.070 -0.089 0.000 2.604 85 H HA -0.153 4.401 4.556 -0.004 0.000 0.321 85 H C -0.154 175.113 175.328 -0.101 0.000 1.132 85 H CA -0.053 55.957 56.048 -0.063 0.000 1.129 85 H CB -1.824 27.931 29.762 -0.012 0.000 1.526 85 H HN 0.214 nan 8.280 nan 0.000 0.415 86 L N -0.537 120.611 121.223 -0.125 0.000 2.440 86 L HA 0.322 4.646 4.340 -0.027 0.000 0.262 86 L C 0.980 177.864 176.870 0.024 0.000 1.072 86 L CA -0.874 53.871 54.840 -0.159 0.000 0.798 86 L CB 0.554 42.290 42.059 -0.538 0.000 1.307 86 L HN 0.171 nan 8.230 nan 0.000 0.475 87 D N 0.155 120.665 120.400 0.183 0.000 2.393 87 D HA 0.253 4.876 4.640 -0.027 0.000 0.232 87 D C 0.614 177.056 176.300 0.237 0.000 1.192 87 D CA -0.137 53.974 54.000 0.185 0.000 0.882 87 D CB 1.682 42.578 40.800 0.161 0.000 1.038 87 D HN 0.558 nan 8.370 nan 0.000 0.499 88 A N 3.673 126.573 122.820 0.134 0.000 2.070 88 A HA -0.015 4.289 4.320 -0.027 0.000 0.220 88 A C 1.972 179.627 177.584 0.120 0.000 1.159 88 A CA 1.522 53.629 52.037 0.116 0.000 0.656 88 A CB -0.202 18.831 19.000 0.055 0.000 0.800 88 A HN 0.593 nan 8.150 nan 0.000 0.453 89 A N -1.932 120.958 122.820 0.117 0.000 2.123 89 A HA 0.200 4.503 4.320 -0.027 0.000 0.214 89 A C 0.858 178.504 177.584 0.103 0.000 1.152 89 A CA -0.007 52.082 52.037 0.087 0.000 0.728 89 A CB -0.439 18.602 19.000 0.068 0.000 0.814 89 A HN 0.509 nan 8.150 nan 0.000 0.464 90 Y N 0.491 120.801 120.300 0.017 0.000 2.620 90 Y HA 0.299 4.830 4.550 -0.032 0.000 0.330 90 Y C -0.147 175.737 175.900 -0.028 0.000 1.186 90 Y CA -0.011 58.061 58.100 -0.047 0.000 1.467 90 Y CB 0.635 38.995 38.460 -0.167 0.000 1.262 90 Y HN -0.075 nan 8.280 nan 0.000 0.550 91 V N 9.556 129.046 119.914 -0.707 0.000 2.277 91 V HA 0.269 4.373 4.120 -0.027 0.000 0.269 91 V C -2.085 173.544 176.094 -0.776 0.000 1.036 91 V CA -1.880 60.110 62.300 -0.517 0.000 0.821 91 V CB 0.534 32.177 31.823 -0.301 0.000 1.052 91 V HN 0.727 nan 8.190 nan 0.000 0.462 92 P HA 0.103 nan 4.420 nan 0.000 0.269 92 P C 0.071 177.290 177.300 -0.136 0.000 1.209 92 P CA 0.194 63.163 63.100 -0.218 0.000 0.776 92 P CB 0.557 32.313 31.700 0.094 0.000 0.876 93 S N 1.808 117.470 115.700 -0.062 0.000 2.549 93 S HA 0.118 4.571 4.470 -0.027 0.000 0.279 93 S C 0.829 175.430 174.600 0.001 0.000 1.321 93 S CA -0.362 57.819 58.200 -0.033 0.000 1.054 93 S CB -0.026 63.172 63.200 -0.003 0.000 0.899 93 S HN 0.272 nan 8.310 nan 0.000 0.497 94 R N 1.638 122.136 120.500 -0.004 0.000 2.388 94 R HA 0.121 4.444 4.340 -0.027 0.000 0.247 94 R C -0.147 176.159 176.300 0.011 0.000 0.931 94 R CA -0.210 55.896 56.100 0.010 0.000 1.082 94 R CB 0.065 30.370 30.300 0.008 0.000 1.135 94 R HN 0.640 nan 8.270 nan 0.000 0.525 95 E N 0.874 121.080 120.200 0.010 0.000 2.694 95 E HA -0.072 4.261 4.350 -0.027 0.000 0.250 95 E C 1.046 177.651 176.600 0.007 0.000 0.963 95 E CA 1.357 57.762 56.400 0.009 0.000 0.949 95 E CB 0.022 29.730 29.700 0.012 0.000 0.911 95 E HN 0.415 nan 8.360 nan 0.000 0.500 96 G N 4.401 113.199 108.800 -0.003 0.000 2.179 96 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.260 96 G HA3 -0.356 3.588 3.960 -0.027 0.000 0.260 96 G C 0.998 175.875 174.900 -0.037 0.000 0.977 96 G CA 0.556 45.645 45.100 -0.019 0.000 0.641 96 G HN 0.546 nan 8.290 nan 0.000 0.533 97 M N 0.032 119.622 119.600 -0.017 0.000 2.229 97 M HA 0.020 4.483 4.480 -0.027 0.000 0.264 97 M C 1.915 178.197 176.300 -0.030 0.000 1.063 97 M CA 1.812 57.101 55.300 -0.018 0.000 1.114 97 M CB -0.307 32.301 32.600 0.012 0.000 1.387 97 M HN 0.083 nan 8.290 nan 0.000 0.420 98 D N 0.707 121.099 120.400 -0.012 0.000 2.218 98 D HA -0.062 4.562 4.640 -0.027 0.000 0.204 98 D C 1.508 177.772 176.300 -0.061 0.000 0.976 98 D CA 1.199 55.211 54.000 0.020 0.000 0.853 98 D CB 0.067 40.892 40.800 0.042 0.000 0.939 98 D HN 0.346 nan 8.370 nan 0.000 0.481 99 A N -0.319 122.377 122.820 -0.207 0.000 2.390 99 A HA 0.155 4.459 4.320 -0.027 0.000 0.232 99 A C 1.699 178.824 177.584 -0.765 0.000 1.233 99 A CA -0.233 51.486 52.037 -0.530 0.000 0.907 99 A CB 0.010 18.864 19.000 -0.243 0.000 0.967 99 A HN 0.127 nan 8.150 nan 0.000 0.512 100 L N 0.079 121.041 121.223 -0.434 0.000 2.046 100 L HA -0.055 4.269 4.340 -0.027 0.000 0.208 100 L C 0.644 177.295 176.870 -0.366 0.000 1.077 100 L CA 2.193 56.857 54.840 -0.294 0.000 0.747 100 L CB -1.063 40.908 42.059 -0.146 0.000 0.896 100 L HN 0.692 nan 8.230 nan 0.000 0.432 101 H N -0.771 118.037 119.070 -0.437 0.000 2.750 101 H HA -0.144 4.396 4.556 -0.028 0.000 0.327 101 H C -0.202 174.194 175.328 -1.553 0.000 1.199 101 H CA 0.435 55.812 56.048 -1.119 0.000 1.149 101 H CB -1.827 27.647 29.762 -0.480 0.000 1.543 101 H HN 0.542 nan 8.280 nan 0.000 0.427 102 I N -2.179 117.759 120.570 -1.052 0.000 3.074 102 I HA 0.828 4.981 4.170 -0.027 0.000 0.310 102 I C -0.183 175.908 176.117 -0.044 0.000 1.153 102 I CA -0.792 60.190 61.300 -0.530 0.000 0.993 102 I CB 2.762 40.758 38.000 -0.006 0.000 1.237 102 I HN 0.151 nan 8.210 nan 0.000 0.443 103 S N 1.496 117.363 115.700 0.278 0.000 2.625 103 S HA 0.982 5.435 4.470 -0.027 0.000 0.271 103 S C -0.595 174.109 174.600 0.173 0.000 1.161 103 S CA -0.398 58.009 58.200 0.346 0.000 0.820 103 S CB 1.474 65.080 63.200 0.677 0.000 1.137 103 S HN 1.371 nan 8.310 nan 0.000 0.470 104 G N -0.322 108.510 108.800 0.053 0.000 2.690 104 G HA2 0.806 4.749 3.960 -0.027 0.000 0.293 104 G HA3 0.806 4.749 3.960 -0.027 0.000 0.293 104 G C -0.913 174.089 174.900 0.169 0.000 1.399 104 G CA -0.172 44.928 45.100 -0.001 0.000 0.890 104 G HN 1.863 nan 8.290 nan 0.000 0.485 105 S N -1.283 114.568 115.700 0.252 0.000 2.643 105 S HA 0.762 5.215 4.470 -0.027 0.000 0.266 105 S C 0.033 174.850 174.600 0.362 0.000 1.130 105 S CA 0.235 58.693 58.200 0.430 0.000 0.817 105 S CB 0.851 64.508 63.200 0.761 0.000 1.107 105 S HN 2.048 nan 8.310 nan 0.000 0.471 106 S N 1.382 117.268 115.700 0.310 0.000 2.632 106 S HA 0.806 5.260 4.470 -0.027 0.000 0.267 106 S C 0.849 175.520 174.600 0.118 0.000 1.193 106 S CA -0.303 58.014 58.200 0.195 0.000 1.003 106 S CB -0.159 63.123 63.200 0.138 0.000 1.073 106 S HN 1.936 nan 8.310 nan 0.000 0.553 107 A N 0.103 122.876 122.820 -0.078 0.000 2.366 107 A HA 0.613 4.917 4.320 -0.027 0.000 0.250 107 A C -0.189 177.180 177.584 -0.358 0.000 1.099 107 A CA -0.396 51.353 52.037 -0.480 0.000 0.794 107 A CB -0.707 18.092 19.000 -0.335 0.000 1.056 107 A HN 1.157 nan 8.150 nan 0.000 0.499 108 F N -2.315 117.644 119.950 0.016 0.000 2.686 108 F HA 0.659 5.168 4.527 -0.029 0.000 0.311 108 F C 0.213 176.100 175.800 0.146 0.000 1.128 108 F CA -0.591 57.441 58.000 0.053 0.000 0.946 108 F CB 0.635 39.643 39.000 0.013 0.000 1.336 108 F HN 0.684 nan 8.300 nan 0.000 0.457 109 T N -2.518 112.258 114.554 0.371 0.000 2.847 109 T HA 0.433 4.766 4.350 -0.027 0.000 0.279 109 T C -2.277 172.569 174.700 0.243 0.000 0.984 109 T CA -1.750 60.539 62.100 0.314 0.000 0.988 109 T CB 1.483 70.443 68.868 0.154 0.000 1.040 109 T HN 0.406 nan 8.240 nan 0.000 0.528 110 P HA 0.005 nan 4.420 nan 0.000 0.217 110 P C 1.630 178.877 177.300 -0.088 0.000 1.150 110 P CA 1.380 64.415 63.100 -0.109 0.000 0.832 110 P CB -0.288 31.284 31.700 -0.213 0.000 0.787 111 A N -0.354 122.436 122.820 -0.050 0.000 1.902 111 A HA -0.256 4.047 4.320 -0.027 0.000 0.217 111 A C 2.208 179.740 177.584 -0.087 0.000 1.181 111 A CA 1.562 53.559 52.037 -0.067 0.000 0.623 111 A CB -1.267 17.708 19.000 -0.042 0.000 0.818 111 A HN 0.196 nan 8.150 nan 0.000 0.443 112 Q N -1.165 118.606 119.800 -0.047 0.000 2.124 112 Q HA -0.129 4.195 4.340 -0.027 0.000 0.202 112 Q C 2.038 177.908 176.000 -0.216 0.000 0.977 112 Q CA 1.328 57.084 55.803 -0.077 0.000 0.850 112 Q CB -0.302 28.462 28.738 0.044 0.000 0.901 112 Q HN 0.558 nan 8.270 nan 0.000 0.429 113 L N 1.281 122.324 121.223 -0.299 0.000 2.083 113 L HA -0.179 4.145 4.340 -0.027 0.000 0.209 113 L C 1.823 178.465 176.870 -0.379 0.000 1.083 113 L CA 1.802 56.298 54.840 -0.573 0.000 0.752 113 L CB -0.178 41.468 42.059 -0.688 0.000 0.899 113 L HN 0.005 nan 8.230 nan 0.000 0.433 114 K N -0.682 119.563 120.400 -0.258 0.000 2.097 114 K HA -0.130 4.174 4.320 -0.027 0.000 0.206 114 K C 1.812 178.285 176.600 -0.212 0.000 1.049 114 K CA 1.354 57.517 56.287 -0.207 0.000 0.933 114 K CB -0.245 32.162 32.500 -0.154 0.000 0.717 114 K HN 0.389 nan 8.250 nan 0.000 0.442 115 N N 0.619 119.187 118.700 -0.220 0.000 2.188 115 N HA -0.108 4.616 4.740 -0.027 0.000 0.184 115 N C 1.860 177.184 175.510 -0.310 0.000 1.018 115 N CA 0.788 53.702 53.050 -0.228 0.000 0.858 115 N CB -0.278 38.084 38.487 -0.207 0.000 0.989 115 N HN -0.055 nan 8.380 nan 0.000 0.426 116 V N 1.697 121.375 119.914 -0.393 0.000 2.295 116 V HA -0.188 3.915 4.120 -0.027 0.000 0.246 116 V C 2.451 178.337 176.094 -0.347 0.000 1.049 116 V CA 1.791 63.798 62.300 -0.487 0.000 1.024 116 V CB -0.973 30.508 31.823 -0.569 0.000 0.648 116 V HN 0.276 nan 8.190 nan 0.000 0.447 117 A N 0.009 122.645 122.820 -0.308 0.000 1.908 117 A HA -0.192 4.112 4.320 -0.027 0.000 0.218 117 A C 2.407 179.865 177.584 -0.210 0.000 1.181 117 A CA 2.344 54.238 52.037 -0.239 0.000 0.627 117 A CB -0.822 18.057 19.000 -0.202 0.000 0.818 117 A HN 0.596 nan 8.150 nan 0.000 0.445 118 A N -0.493 122.210 122.820 -0.196 0.000 1.930 118 A HA -0.130 4.174 4.320 -0.027 0.000 0.217 118 A C 2.117 179.603 177.584 -0.163 0.000 1.175 118 A CA 1.714 53.654 52.037 -0.161 0.000 0.627 118 A CB -0.374 18.541 19.000 -0.142 0.000 0.815 118 A HN 0.549 nan 8.150 nan 0.000 0.443 119 K N -0.380 119.910 120.400 -0.183 0.000 2.057 119 K HA 0.021 4.324 4.320 -0.027 0.000 0.206 119 K C 1.785 178.288 176.600 -0.163 0.000 1.050 119 K CA 1.218 57.420 56.287 -0.142 0.000 0.935 119 K CB -0.324 32.095 32.500 -0.135 0.000 0.715 119 K HN 0.464 nan 8.250 nan 0.000 0.439 120 L N 0.410 121.488 121.223 -0.240 0.000 2.156 120 L HA -0.091 4.232 4.340 -0.027 0.000 0.208 120 L C 2.444 179.059 176.870 -0.425 0.000 1.095 120 L CA 0.642 55.204 54.840 -0.462 0.000 0.770 120 L CB -0.263 41.450 42.059 -0.576 0.000 0.914 120 L HN 0.053 nan 8.230 nan 0.000 0.439 121 R N 1.027 121.366 120.500 -0.269 0.000 2.189 121 R HA -0.138 4.185 4.340 -0.027 0.000 0.223 121 R C 1.781 177.986 176.300 -0.159 0.000 1.092 121 R CA 1.204 57.187 56.100 -0.196 0.000 0.989 121 R CB -0.300 29.913 30.300 -0.144 0.000 0.876 121 R HN 0.408 nan 8.270 nan 0.000 0.457 122 E N -0.394 119.714 120.200 -0.153 0.000 2.427 122 E HA -0.069 4.264 4.350 -0.027 0.000 0.196 122 E C 1.048 177.590 176.600 -0.096 0.000 1.028 122 E CA 0.665 57.005 56.400 -0.102 0.000 0.864 122 E CB 0.211 29.865 29.700 -0.076 0.000 0.813 122 E HN 0.337 nan 8.360 nan 0.000 0.514 123 K N -0.199 120.100 120.400 -0.168 0.000 2.360 123 K HA 0.102 4.405 4.320 -0.027 0.000 0.196 123 K C 0.586 177.128 176.600 -0.097 0.000 1.049 123 K CA 0.302 56.511 56.287 -0.130 0.000 1.049 123 K CB 1.211 33.565 32.500 -0.244 0.000 0.881 123 K HN -0.127 nan 8.250 nan 0.000 0.542 124 T N -1.612 112.854 114.554 -0.146 0.000 2.840 124 T HA 0.490 4.823 4.350 -0.027 0.000 0.317 124 T C -1.348 173.311 174.700 -0.069 0.000 1.401 124 T CA -0.505 61.545 62.100 -0.082 0.000 1.028 124 T CB 1.877 70.725 68.868 -0.034 0.000 1.317 124 T HN -0.035 nan 8.240 nan 0.000 0.495 125 A N 1.466 124.265 122.820 -0.036 0.000 2.503 125 A HA 0.687 4.990 4.320 -0.027 0.000 0.263 125 A C 0.952 178.532 177.584 -0.007 0.000 1.258 125 A CA 0.377 52.399 52.037 -0.025 0.000 0.936 125 A CB -0.258 18.732 19.000 -0.016 0.000 1.070 125 A HN 0.990 nan 8.150 nan 0.000 0.522 126 G N 0.517 109.324 108.800 0.012 0.000 2.531 126 G HA2 0.549 4.492 3.960 -0.027 0.000 0.313 126 G HA3 0.549 4.492 3.960 -0.027 0.000 0.313 126 G C -2.725 172.212 174.900 0.062 0.000 1.238 126 G CA -1.712 43.416 45.100 0.047 0.000 0.994 126 G HN 0.107 nan 8.290 nan 0.000 0.493 127 P HA 0.232 nan 4.420 nan 0.000 0.271 127 P C -0.631 176.746 177.300 0.129 0.000 1.216 127 P CA 0.149 63.271 63.100 0.036 0.000 0.771 127 P CB 1.226 32.928 31.700 0.004 0.000 0.864 128 I N 3.872 124.466 120.570 0.040 0.000 2.339 128 I HA 0.250 4.404 4.170 -0.027 0.000 0.290 128 I C -0.088 176.095 176.117 0.110 0.000 0.994 128 I CA -0.835 60.564 61.300 0.165 0.000 1.191 128 I CB 0.580 38.608 38.000 0.047 0.000 1.343 128 I HN 0.266 nan 8.210 nan 0.000 0.458 129 Y N 3.484 123.923 120.300 0.231 0.000 2.330 129 Y HA 0.236 4.769 4.550 -0.028 0.000 0.336 129 Y C 0.212 176.251 175.900 0.231 0.000 1.036 129 Y CA -0.853 57.382 58.100 0.224 0.000 1.125 129 Y CB 1.080 39.693 38.460 0.254 0.000 1.194 129 Y HN 0.456 nan 8.280 nan 0.000 0.469 130 D N 2.926 123.550 120.400 0.372 0.000 2.411 130 D HA 0.218 4.842 4.640 -0.027 0.000 0.225 130 D C -1.121 175.337 176.300 0.264 0.000 1.156 130 D CA -0.159 54.079 54.000 0.397 0.000 0.874 130 D CB 0.524 41.598 40.800 0.457 0.000 1.034 130 D HN 0.224 nan 8.370 nan 0.000 0.502 131 V N 4.619 124.622 119.914 0.148 0.000 2.339 131 V HA 0.132 4.236 4.120 -0.027 0.000 0.261 131 V C 0.391 176.399 176.094 -0.142 0.000 1.058 131 V CA -0.822 61.438 62.300 -0.067 0.000 0.897 131 V CB 0.770 32.461 31.823 -0.220 0.000 1.052 131 V HN 0.500 nan 8.190 nan 0.000 0.480 132 D N 4.794 125.037 120.400 -0.261 0.000 2.336 132 D HA 0.206 4.830 4.640 -0.027 0.000 0.249 132 D C 0.610 176.660 176.300 -0.416 0.000 1.213 132 D CA -0.049 53.742 54.000 -0.348 0.000 0.870 132 D CB 1.271 42.070 40.800 -0.002 0.000 1.076 132 D HN 0.476 nan 8.370 nan 0.000 0.483 133 L N 3.597 124.518 121.223 -0.502 0.000 2.653 133 L HA 0.242 4.566 4.340 -0.027 0.000 0.231 133 L C 0.835 177.515 176.870 -0.318 0.000 1.153 133 L CA -0.150 54.413 54.840 -0.462 0.000 0.933 133 L CB -0.004 41.750 42.059 -0.509 0.000 1.175 133 L HN 0.039 nan 8.230 nan 0.000 0.473 134 R N 0.649 120.996 120.500 -0.255 0.000 2.221 134 R HA 0.108 4.432 4.340 -0.027 0.000 0.327 134 R C 0.820 177.097 176.300 -0.038 0.000 1.033 134 R CA -0.143 55.858 56.100 -0.165 0.000 0.887 134 R CB 1.341 31.464 30.300 -0.295 0.000 1.057 134 R HN 0.139 nan 8.270 nan 0.000 0.455 135 Q N 2.502 122.270 119.800 -0.053 0.000 2.137 135 Q HA -0.087 4.236 4.340 -0.027 0.000 0.198 135 Q C 0.204 176.228 176.000 0.040 0.000 0.960 135 Q CA 0.819 56.607 55.803 -0.025 0.000 0.847 135 Q CB 0.393 29.092 28.738 -0.065 0.000 0.915 135 Q HN 0.570 nan 8.270 nan 0.000 0.448 136 E N 1.142 121.379 120.200 0.061 0.000 2.413 136 E HA 0.019 4.352 4.350 -0.027 0.000 0.263 136 E C -0.813 175.927 176.600 0.233 0.000 1.015 136 E CA 0.137 56.607 56.400 0.116 0.000 0.916 136 E CB 0.714 30.473 29.700 0.099 0.000 0.947 136 E HN -0.023 nan 8.360 nan 0.000 0.440 137 S N 3.267 119.088 115.700 0.201 0.000 2.516 137 S HA 0.153 4.607 4.470 -0.027 0.000 0.282 137 S C 0.098 174.892 174.600 0.323 0.000 1.286 137 S CA -0.340 57.976 58.200 0.193 0.000 1.066 137 S CB -0.095 63.179 63.200 0.124 0.000 0.884 137 S HN 0.657 nan 8.310 nan 0.000 0.491 138 H N 0.023 119.184 119.070 0.151 0.000 2.990 138 H HA 0.834 5.375 4.556 -0.026 0.000 0.336 138 H C -0.048 175.299 175.328 0.033 0.000 1.306 138 H CA -0.838 55.285 56.048 0.125 0.000 1.118 138 H CB 1.205 30.987 29.762 0.033 0.000 1.856 138 H HN 0.750 nan 8.280 nan 0.000 0.538 139 G N -0.246 108.491 108.800 -0.105 0.000 2.393 139 G HA2 0.365 4.309 3.960 -0.027 0.000 0.264 139 G HA3 0.365 4.309 3.960 -0.027 0.000 0.264 139 G C -2.334 172.221 174.900 -0.575 0.000 1.221 139 G CA -0.851 44.113 45.100 -0.227 0.000 0.912 139 G HN 0.488 nan 8.290 nan 0.000 0.483 140 Y N -0.620 119.631 120.300 -0.082 0.000 2.386 140 Y HA 0.659 5.192 4.550 -0.028 0.000 0.334 140 Y C -0.715 175.086 175.900 -0.165 0.000 1.002 140 Y CA -0.819 57.221 58.100 -0.099 0.000 1.068 140 Y CB 2.311 40.741 38.460 -0.050 0.000 1.203 140 Y HN 0.304 nan 8.280 nan 0.000 0.443 141 L N 4.566 125.724 121.223 -0.109 0.000 2.276 141 L HA 0.386 4.710 4.340 -0.027 0.000 0.286 141 L C -0.097 176.723 176.870 -0.082 0.000 1.024 141 L CA -0.620 54.119 54.840 -0.169 0.000 0.826 141 L CB 0.612 42.477 42.059 -0.325 0.000 1.211 141 L HN 0.692 nan 8.230 nan 0.000 0.422 142 D N 3.692 124.055 120.400 -0.061 0.000 2.751 142 D HA -0.212 4.412 4.640 -0.027 0.000 0.233 142 D C 1.287 177.585 176.300 -0.003 0.000 1.149 142 D CA 1.374 55.353 54.000 -0.035 0.000 0.682 142 D CB -0.839 39.940 40.800 -0.035 0.000 1.068 142 D HN 1.058 nan 8.370 nan 0.000 0.429 143 G N -0.931 107.888 108.800 0.031 0.000 2.205 143 G HA2 -0.348 3.595 3.960 -0.027 0.000 0.261 143 G HA3 -0.348 3.595 3.960 -0.027 0.000 0.261 143 G C 0.436 175.426 174.900 0.151 0.000 0.980 143 G CA 0.317 45.458 45.100 0.069 0.000 0.632 143 G HN 0.545 nan 8.290 nan 0.000 0.533 144 I N 3.436 124.063 120.570 0.094 0.000 2.352 144 I HA 0.295 4.449 4.170 -0.027 0.000 0.290 144 I C -1.698 174.431 176.117 0.020 0.000 1.036 144 I CA -2.287 59.049 61.300 0.060 0.000 1.336 144 I CB 1.364 39.355 38.000 -0.015 0.000 1.407 144 I HN -0.079 nan 8.210 nan 0.000 0.497 145 P HA 0.140 nan 4.420 nan 0.000 0.276 145 P C -0.765 176.406 177.300 -0.215 0.000 1.253 145 P CA 0.030 62.951 63.100 -0.298 0.000 0.766 145 P CB 1.130 32.732 31.700 -0.162 0.000 0.845 146 V N 0.683 120.453 119.914 -0.240 0.000 3.130 146 V HA 0.908 5.012 4.120 -0.027 0.000 0.310 146 V C -0.610 175.581 176.094 0.161 0.000 1.158 146 V CA -1.121 61.161 62.300 -0.029 0.000 1.029 146 V CB 1.960 33.754 31.823 -0.047 0.000 1.057 146 V HN 0.664 nan 8.190 nan 0.000 0.436 147 S N 0.827 116.735 115.700 0.346 0.000 2.540 147 S HA 0.506 4.959 4.470 -0.027 0.000 0.275 147 S C -1.065 173.797 174.600 0.437 0.000 1.123 147 S CA -0.529 57.925 58.200 0.423 0.000 0.907 147 S CB 1.921 65.257 63.200 0.225 0.000 1.081 147 S HN 1.346 nan 8.310 nan 0.000 0.476 148 W N 4.408 125.722 121.300 0.024 0.000 2.585 148 W HA 0.296 4.940 4.660 -0.027 0.000 0.337 148 W C -1.425 174.987 176.519 -0.179 0.000 1.226 148 W CA -0.438 56.688 57.345 -0.365 0.000 1.463 148 W CB 0.222 29.337 29.460 -0.575 0.000 1.458 148 W HN 0.823 nan 8.180 nan 0.000 0.458 149 Y N 5.473 125.370 120.300 -0.672 0.000 2.313 149 Y HA 0.527 5.060 4.550 -0.028 0.000 0.332 149 Y C 0.238 175.613 175.900 -0.875 0.000 1.071 149 Y CA 0.141 57.871 58.100 -0.617 0.000 1.169 149 Y CB 1.014 39.145 38.460 -0.549 0.000 1.192 149 Y HN 0.378 nan 8.280 nan 0.000 0.487 150 G N 4.326 112.531 108.800 -0.993 0.000 2.537 150 G HA2 0.272 4.215 3.960 -0.027 0.000 0.308 150 G HA3 0.272 4.215 3.960 -0.027 0.000 0.308 150 G C -1.396 173.110 174.900 -0.655 0.000 1.237 150 G CA -1.027 43.747 45.100 -0.544 0.000 0.968 150 G HN 0.689 nan 8.290 nan 0.000 0.481 151 E N -0.125 120.029 120.200 -0.076 0.000 2.568 151 E HA 0.028 4.362 4.350 -0.027 0.000 0.262 151 E C 0.609 177.049 176.600 -0.265 0.000 0.961 151 E CA 0.450 56.810 56.400 -0.067 0.000 0.945 151 E CB 0.147 29.876 29.700 0.049 0.000 0.924 151 E HN 0.565 nan 8.360 nan 0.000 0.467 152 R N 2.619 122.899 120.500 -0.367 0.000 3.994 152 R HA -0.259 4.065 4.340 -0.027 0.000 0.403 152 R C -0.115 175.941 176.300 -0.408 0.000 1.126 152 R CA 0.794 56.508 56.100 -0.643 0.000 1.143 152 R CB -1.535 27.692 30.300 -1.789 0.000 1.695 152 R HN 0.909 nan 8.270 nan 0.000 0.555 153 D N -2.136 118.019 120.400 -0.408 0.000 2.907 153 D HA -0.173 4.450 4.640 -0.027 0.000 0.226 153 D C -0.578 175.767 176.300 0.073 0.000 1.141 153 D CA 1.403 55.272 54.000 -0.217 0.000 0.779 153 D CB -0.818 40.080 40.800 0.162 0.000 1.095 153 D HN 0.502 nan 8.370 nan 0.000 0.430 154 W N 0.037 121.180 121.300 -0.262 0.000 2.937 154 W HA 0.697 5.340 4.660 -0.027 0.000 0.435 154 W C 1.716 178.163 176.519 -0.120 0.000 0.912 154 W CA -0.124 57.086 57.345 -0.226 0.000 2.209 154 W CB -0.839 28.358 29.460 -0.438 0.000 1.144 154 W HN 0.249 nan 8.180 nan 0.000 0.762 155 A N 0.649 123.504 122.820 0.059 0.000 2.070 155 A HA -0.178 4.126 4.320 -0.027 0.000 0.220 155 A C 1.625 179.256 177.584 0.078 0.000 1.159 155 A CA 1.539 53.607 52.037 0.052 0.000 0.656 155 A CB -0.100 18.889 19.000 -0.019 0.000 0.800 155 A HN 0.130 nan 8.150 nan 0.000 0.453 156 N N -0.658 118.068 118.700 0.043 0.000 2.234 156 N HA 0.177 4.900 4.740 -0.027 0.000 0.227 156 N C -0.305 175.177 175.510 -0.047 0.000 1.151 156 N CA -0.351 52.706 53.050 0.012 0.000 0.865 156 N CB 0.172 38.664 38.487 0.009 0.000 1.066 156 N HN 0.386 nan 8.380 nan 0.000 0.515 157 L N 0.570 121.743 121.223 -0.083 0.000 2.578 157 L HA 0.208 4.531 4.340 -0.027 0.000 0.279 157 L C 1.403 178.195 176.870 -0.130 0.000 1.227 157 L CA 1.228 55.940 54.840 -0.214 0.000 0.900 157 L CB -0.000 41.858 42.059 -0.335 0.000 1.144 157 L HN 0.475 nan 8.230 nan 0.000 0.496 158 G N 2.669 111.380 108.800 -0.148 0.000 2.234 158 G HA2 -0.297 3.646 3.960 -0.027 0.000 0.260 158 G HA3 -0.297 3.646 3.960 -0.027 0.000 0.260 158 G C 0.580 175.453 174.900 -0.045 0.000 0.987 158 G CA 0.488 45.538 45.100 -0.084 0.000 0.625 158 G HN 0.639 nan 8.290 nan 0.000 0.532 159 K N 1.476 121.850 120.400 -0.042 0.000 2.202 159 K HA 0.487 4.791 4.320 -0.027 0.000 0.264 159 K C 1.161 177.751 176.600 -0.017 0.000 1.010 159 K CA 0.306 56.581 56.287 -0.020 0.000 0.940 159 K CB 0.939 33.427 32.500 -0.021 0.000 0.983 159 K HN 0.484 nan 8.250 nan 0.000 0.475 160 S N 0.463 116.168 115.700 0.008 0.000 2.600 160 S HA -0.046 4.408 4.470 -0.027 0.000 0.265 160 S C 1.196 175.805 174.600 0.016 0.000 1.325 160 S CA -0.439 57.775 58.200 0.022 0.000 1.002 160 S CB 1.365 64.601 63.200 0.059 0.000 0.921 160 S HN 0.761 nan 8.310 nan 0.000 0.554 161 Q N -0.102 119.707 119.800 0.015 0.000 2.170 161 Q HA -0.235 4.089 4.340 -0.027 0.000 0.203 161 Q C 2.054 178.062 176.000 0.013 0.000 0.976 161 Q CA 1.675 57.473 55.803 -0.008 0.000 0.858 161 Q CB -0.340 28.381 28.738 -0.030 0.000 0.907 161 Q HN 0.953 nan 8.270 nan 0.000 0.433 162 H N 0.219 119.265 119.070 -0.041 0.000 2.321 162 H HA -0.137 4.402 4.556 -0.028 0.000 0.300 162 H C 1.461 176.757 175.328 -0.053 0.000 1.087 162 H CA 1.907 57.931 56.048 -0.040 0.000 1.319 162 H CB 0.271 30.020 29.762 -0.022 0.000 1.379 162 H HN 0.415 nan 8.280 nan 0.000 0.501 163 E N 0.154 120.307 120.200 -0.077 0.000 2.106 163 E HA -0.084 4.249 4.350 -0.027 0.000 0.192 163 E C 2.442 178.956 176.600 -0.143 0.000 0.984 163 E CA 0.722 57.044 56.400 -0.130 0.000 0.806 163 E CB -0.017 29.675 29.700 -0.014 0.000 0.750 163 E HN 0.532 nan 8.360 nan 0.000 0.458 164 A N 1.252 124.015 122.820 -0.095 0.000 1.898 164 A HA -0.148 4.156 4.320 -0.027 0.000 0.216 164 A C 2.119 179.629 177.584 -0.123 0.000 1.181 164 A CA 0.883 52.870 52.037 -0.082 0.000 0.620 164 A CB -0.404 18.567 19.000 -0.049 0.000 0.819 164 A HN 0.141 nan 8.150 nan 0.000 0.442 165 L N -0.703 120.432 121.223 -0.147 0.000 2.093 165 L HA -0.147 4.176 4.340 -0.027 0.000 0.208 165 L C 2.972 179.674 176.870 -0.279 0.000 1.085 165 L CA 1.893 56.632 54.840 -0.169 0.000 0.755 165 L CB -1.474 40.508 42.059 -0.130 0.000 0.904 165 L HN 0.475 nan 8.230 nan 0.000 0.435 166 A N -0.503 122.089 122.820 -0.380 0.000 1.898 166 A HA -0.250 4.054 4.320 -0.027 0.000 0.216 166 A C 2.160 179.314 177.584 -0.716 0.000 1.181 166 A CA 1.723 53.400 52.037 -0.601 0.000 0.620 166 A CB -0.593 18.078 19.000 -0.547 0.000 0.819 166 A HN 0.494 nan 8.150 nan 0.000 0.442 167 D N -0.426 119.750 120.400 -0.372 0.000 2.123 167 D HA -0.227 4.397 4.640 -0.027 0.000 0.196 167 D C 1.873 178.047 176.300 -0.210 0.000 0.992 167 D CA 1.657 55.520 54.000 -0.228 0.000 0.833 167 D CB -0.154 40.578 40.800 -0.112 0.000 0.954 167 D HN 0.671 nan 8.370 nan 0.000 0.455 168 E N 0.224 120.312 120.200 -0.186 0.000 2.031 168 E HA -0.202 4.132 4.350 -0.027 0.000 0.193 168 E C 2.442 178.960 176.600 -0.137 0.000 0.994 168 E CA 0.799 57.132 56.400 -0.112 0.000 0.800 168 E CB 0.075 29.710 29.700 -0.108 0.000 0.752 168 E HN 0.215 nan 8.360 nan 0.000 0.447 169 R N -0.681 119.658 120.500 -0.267 0.000 2.083 169 R HA -0.148 4.176 4.340 -0.027 0.000 0.237 169 R C 2.380 178.399 176.300 -0.468 0.000 1.137 169 R CA 1.880 57.753 56.100 -0.378 0.000 0.951 169 R CB -0.587 29.439 30.300 -0.457 0.000 0.851 169 R HN 0.505 nan 8.270 nan 0.000 0.434 170 H N -0.259 118.613 119.070 -0.331 0.000 2.321 170 H HA -0.042 4.498 4.556 -0.027 0.000 0.300 170 H C 2.385 177.635 175.328 -0.130 0.000 1.087 170 H CA 1.005 56.904 56.048 -0.249 0.000 1.319 170 H CB 0.067 29.724 29.762 -0.175 0.000 1.379 170 H HN 0.127 nan 8.280 nan 0.000 0.501 171 R N 0.510 121.016 120.500 0.010 0.000 2.075 171 R HA -0.091 4.232 4.340 -0.027 0.000 0.232 171 R C 2.398 178.814 176.300 0.194 0.000 1.126 171 R CA 0.996 57.107 56.100 0.019 0.000 0.963 171 R CB -0.193 30.025 30.300 -0.137 0.000 0.858 171 R HN 0.283 nan 8.270 nan 0.000 0.435 172 L N -0.411 120.928 121.223 0.192 0.000 2.046 172 L HA -0.184 4.139 4.340 -0.027 0.000 0.208 172 L C 2.280 179.267 176.870 0.195 0.000 1.077 172 L CA 1.308 56.247 54.840 0.164 0.000 0.747 172 L CB -0.531 41.623 42.059 0.158 0.000 0.896 172 L HN 0.233 nan 8.230 nan 0.000 0.432 173 H N -0.243 118.828 119.070 0.001 0.000 2.389 173 H HA -0.031 4.509 4.556 -0.028 0.000 0.299 173 H C 2.207 177.527 175.328 -0.014 0.000 1.081 173 H CA 0.985 57.026 56.048 -0.013 0.000 1.345 173 H CB -0.387 29.384 29.762 0.015 0.000 1.393 173 H HN 0.303 nan 8.280 nan 0.000 0.520 174 A N 0.505 123.409 122.820 0.141 0.000 2.121 174 A HA 0.092 4.396 4.320 -0.027 0.000 0.218 174 A C 2.413 180.036 177.584 0.065 0.000 1.154 174 A CA 1.151 53.234 52.037 0.076 0.000 0.679 174 A CB -0.590 18.435 19.000 0.042 0.000 0.795 174 A HN 0.437 nan 8.150 nan 0.000 0.458 175 A N -0.828 122.027 122.820 0.059 0.000 2.021 175 A HA 0.309 4.613 4.320 -0.027 0.000 0.216 175 A C 0.960 178.517 177.584 -0.046 0.000 1.163 175 A CA 0.085 52.135 52.037 0.022 0.000 0.676 175 A CB -0.418 18.546 19.000 -0.059 0.000 0.818 175 A HN 0.544 nan 8.150 nan 0.000 0.453 176 L N 1.024 122.187 121.223 -0.100 0.000 2.601 176 L HA 0.032 4.356 4.340 -0.027 0.000 0.277 176 L C 0.377 177.138 176.870 -0.182 0.000 1.219 176 L CA 1.095 55.782 54.840 -0.254 0.000 0.915 176 L CB -0.858 40.998 42.059 -0.338 0.000 1.160 176 L HN 0.578 nan 8.230 nan 0.000 0.494 177 H N 2.333 121.397 119.070 -0.011 0.000 2.992 177 H HA -0.137 4.403 4.556 -0.027 0.000 0.266 177 H C -0.255 175.080 175.328 0.012 0.000 1.200 177 H CA 0.917 56.964 56.048 -0.001 0.000 1.135 177 H CB -1.139 28.621 29.762 -0.002 0.000 1.282 177 H HN 0.525 nan 8.280 nan 0.000 0.351 178 K N 0.605 121.062 120.400 0.095 0.000 2.340 178 K HA 0.485 4.788 4.320 -0.027 0.000 0.244 178 K C 0.419 177.067 176.600 0.081 0.000 0.973 178 K CA -0.607 55.732 56.287 0.087 0.000 0.828 178 K CB 1.633 34.183 32.500 0.083 0.000 1.226 178 K HN -0.064 nan 8.250 nan 0.000 0.437 179 T N 1.403 116.013 114.554 0.092 0.000 2.832 179 T HA 0.339 4.672 4.350 -0.027 0.000 0.296 179 T C 0.139 174.926 174.700 0.145 0.000 0.968 179 T CA -0.555 61.606 62.100 0.102 0.000 1.107 179 T CB 0.356 69.280 68.868 0.095 0.000 0.916 179 T HN 0.403 nan 8.240 nan 0.000 0.517 180 V N 1.574 121.581 119.914 0.156 0.000 2.962 180 V HA 0.720 4.823 4.120 -0.027 0.000 0.313 180 V C -1.525 174.747 176.094 0.298 0.000 1.099 180 V CA -1.333 61.114 62.300 0.245 0.000 0.971 180 V CB 1.890 33.807 31.823 0.158 0.000 1.028 180 V HN 0.699 nan 8.190 nan 0.000 0.430 181 Y N 3.844 124.291 120.300 0.245 0.000 2.331 181 Y HA 0.794 5.327 4.550 -0.027 0.000 0.338 181 Y C -0.660 175.380 175.900 0.234 0.000 0.976 181 Y CA -1.855 56.362 58.100 0.196 0.000 1.137 181 Y CB 1.244 39.812 38.460 0.180 0.000 1.172 181 Y HN 0.715 nan 8.280 nan 0.000 0.478 182 I N 6.312 126.774 120.570 -0.180 0.000 2.389 182 I HA 0.774 4.927 4.170 -0.027 0.000 0.288 182 I C -0.553 175.311 176.117 -0.422 0.000 0.999 182 I CA -0.786 60.373 61.300 -0.235 0.000 1.129 182 I CB 1.393 39.345 38.000 -0.079 0.000 1.288 182 I HN 0.767 nan 8.210 nan 0.000 0.444 183 A N 8.269 130.823 122.820 -0.444 0.000 2.572 183 A HA 0.895 5.198 4.320 -0.027 0.000 0.295 183 A C -2.934 174.535 177.584 -0.192 0.000 1.072 183 A CA -1.386 50.456 52.037 -0.325 0.000 0.691 183 A CB 2.096 20.832 19.000 -0.439 0.000 1.291 183 A HN 0.402 nan 8.150 nan 0.000 0.404 184 P HA 0.495 nan 4.420 nan 0.000 0.279 184 P C -0.848 176.388 177.300 -0.106 0.000 1.252 184 P CA -0.288 62.750 63.100 -0.102 0.000 0.811 184 P CB 0.885 32.551 31.700 -0.056 0.000 1.035 185 L N 1.157 122.297 121.223 -0.138 0.000 2.350 185 L HA 0.515 4.839 4.340 -0.027 0.000 0.275 185 L C 1.448 178.281 176.870 -0.061 0.000 1.099 185 L CA -0.060 54.705 54.840 -0.124 0.000 0.808 185 L CB 0.984 42.908 42.059 -0.226 0.000 1.149 185 L HN 0.570 nan 8.230 nan 0.000 0.442 186 G N 2.017 110.799 108.800 -0.030 0.000 3.414 186 G HA2 0.208 4.152 3.960 -0.027 0.000 0.196 186 G HA3 0.208 4.152 3.960 -0.027 0.000 0.196 186 G C -0.513 174.355 174.900 -0.053 0.000 1.486 186 G CA -0.472 44.609 45.100 -0.031 0.000 0.811 186 G HN 0.632 nan 8.290 nan 0.000 0.704 187 K N 0.327 120.670 120.400 -0.095 0.000 2.416 187 K HA 0.178 4.481 4.320 -0.027 0.000 0.283 187 K C -0.304 176.190 176.600 -0.176 0.000 1.037 187 K CA 0.198 56.332 56.287 -0.255 0.000 0.995 187 K CB 0.080 32.381 32.500 -0.332 0.000 0.938 187 K HN 0.585 nan 8.250 nan 0.000 0.475 188 H N 2.122 121.219 119.070 0.045 0.000 2.791 188 H HA -0.122 4.418 4.556 -0.028 0.000 0.302 188 H C -0.565 174.812 175.328 0.082 0.000 1.198 188 H CA 0.962 57.045 56.048 0.059 0.000 1.145 188 H CB -1.271 28.519 29.762 0.046 0.000 1.385 188 H HN 0.901 nan 8.280 nan 0.000 0.409 189 K N -1.870 118.617 120.400 0.145 0.000 3.071 189 K HA -0.158 4.146 4.320 -0.027 0.000 0.265 189 K C 0.198 176.900 176.600 0.171 0.000 1.060 189 K CA 0.698 57.063 56.287 0.131 0.000 0.767 189 K CB -1.465 31.170 32.500 0.225 0.000 1.241 189 K HN 0.533 nan 8.250 nan 0.000 0.486 190 L N -0.056 121.248 121.223 0.135 0.000 2.341 190 L HA 0.434 4.758 4.340 -0.027 0.000 0.267 190 L C -2.028 174.913 176.870 0.117 0.000 1.009 190 L CA -2.462 52.484 54.840 0.177 0.000 0.819 190 L CB 1.768 43.917 42.059 0.151 0.000 1.323 190 L HN -0.216 nan 8.230 nan 0.000 0.425 191 P HA -0.034 nan 4.420 nan 0.000 0.264 191 P C -1.148 176.230 177.300 0.130 0.000 1.179 191 P CA 0.346 63.530 63.100 0.140 0.000 0.763 191 P CB 0.379 32.251 31.700 0.287 0.000 0.806 192 E N 1.945 122.206 120.200 0.102 0.000 2.361 192 E HA 0.436 4.770 4.350 -0.027 0.000 0.270 192 E C 0.313 176.973 176.600 0.100 0.000 0.911 192 E CA -0.230 56.223 56.400 0.087 0.000 0.818 192 E CB 0.372 30.093 29.700 0.036 0.000 1.332 192 E HN 0.639 nan 8.360 nan 0.000 0.402 193 G N 2.952 111.837 108.800 0.141 0.000 2.514 193 G HA2 -0.001 3.943 3.960 -0.027 0.000 0.265 193 G HA3 -0.001 3.943 3.960 -0.027 0.000 0.265 193 G C 0.686 175.721 174.900 0.225 0.000 1.150 193 G CA -0.083 45.102 45.100 0.142 0.000 0.959 193 G HN 1.678 nan 8.290 nan 0.000 0.556 194 G N -0.718 108.164 108.800 0.137 0.000 2.482 194 G HA2 0.506 4.450 3.960 -0.027 0.000 0.214 194 G HA3 0.506 4.450 3.960 -0.027 0.000 0.214 194 G C -0.216 174.779 174.900 0.159 0.000 1.271 194 G CA 1.219 46.386 45.100 0.112 0.000 0.944 194 G HN 2.663 nan 8.290 nan 0.000 0.568 195 E N -2.445 117.863 120.200 0.180 0.000 2.430 195 E HA 0.658 4.991 4.350 -0.027 0.000 0.279 195 E C -1.494 175.256 176.600 0.251 0.000 1.003 195 E CA -1.146 55.360 56.400 0.176 0.000 0.801 195 E CB 2.050 31.803 29.700 0.088 0.000 1.313 195 E HN 0.990 nan 8.360 nan 0.000 0.459 196 V N 1.307 121.335 119.914 0.191 0.000 2.540 196 V HA 0.677 4.781 4.120 -0.027 0.000 0.302 196 V C -0.371 175.789 176.094 0.110 0.000 1.035 196 V CA -0.589 61.822 62.300 0.184 0.000 0.873 196 V CB 1.218 33.128 31.823 0.145 0.000 0.992 196 V HN 0.792 nan 8.190 nan 0.000 0.428 197 R N 3.180 123.738 120.500 0.096 0.000 2.710 197 R HA 0.657 4.981 4.340 -0.027 0.000 0.270 197 R C -1.083 175.250 176.300 0.054 0.000 1.021 197 R CA -1.088 55.048 56.100 0.060 0.000 0.889 197 R CB 2.187 32.508 30.300 0.036 0.000 1.243 197 R HN 0.539 nan 8.270 nan 0.000 0.464 198 R N 2.121 122.649 120.500 0.047 0.000 2.204 198 R HA 0.262 4.586 4.340 -0.027 0.000 0.341 198 R C -0.625 175.697 176.300 0.036 0.000 1.035 198 R CA -0.503 55.628 56.100 0.052 0.000 0.887 198 R CB 1.142 31.478 30.300 0.060 0.000 1.114 198 R HN 0.480 nan 8.270 nan 0.000 0.473 199 V N 5.208 125.126 119.914 0.007 0.000 2.585 199 V HA -0.032 4.072 4.120 -0.027 0.000 0.296 199 V C 0.818 176.886 176.094 -0.044 0.000 1.035 199 V CA 0.268 62.541 62.300 -0.045 0.000 1.084 199 V CB 1.459 33.218 31.823 -0.107 0.000 0.953 199 V HN 0.831 nan 8.190 nan 0.000 0.483 200 Q N 2.721 122.493 119.800 -0.046 0.000 2.280 200 Q HA 0.280 4.603 4.340 -0.027 0.000 0.228 200 Q C 0.370 176.308 176.000 -0.103 0.000 0.857 200 Q CA 0.218 56.007 55.803 -0.022 0.000 0.939 200 Q CB 1.063 29.827 28.738 0.044 0.000 1.114 200 Q HN 0.774 nan 8.270 nan 0.000 0.514 201 K N 0.562 120.889 120.400 -0.121 0.000 2.543 201 K HA 0.439 4.742 4.320 -0.027 0.000 0.255 201 K C -1.400 175.124 176.600 -0.128 0.000 0.934 201 K CA -0.532 55.684 56.287 -0.119 0.000 0.810 201 K CB 2.167 34.623 32.500 -0.073 0.000 1.315 201 K HN -0.088 nan 8.250 nan 0.000 0.433 202 V N 0.106 119.937 119.914 -0.139 0.000 2.709 202 V HA 0.652 4.756 4.120 -0.027 0.000 0.308 202 V C -1.328 174.714 176.094 -0.087 0.000 1.062 202 V CA -0.628 61.600 62.300 -0.121 0.000 0.901 202 V CB 1.686 33.417 31.823 -0.153 0.000 1.003 202 V HN 0.888 nan 8.190 nan 0.000 0.425 203 Q N 1.699 121.490 119.800 -0.016 0.000 2.416 203 Q HA 0.663 4.986 4.340 -0.027 0.000 0.281 203 Q C -0.470 175.585 176.000 0.092 0.000 1.067 203 Q CA -0.690 55.117 55.803 0.007 0.000 0.809 203 Q CB 2.759 31.487 28.738 -0.016 0.000 1.418 203 Q HN 1.036 nan 8.270 nan 0.000 0.411 204 T N -2.897 111.680 114.554 0.038 0.000 2.881 204 T HA 0.206 4.539 4.350 -0.027 0.000 0.278 204 T C 0.824 175.571 174.700 0.079 0.000 0.982 204 T CA -0.630 61.487 62.100 0.030 0.000 0.989 204 T CB 1.370 70.200 68.868 -0.063 0.000 1.058 204 T HN 0.776 nan 8.240 nan 0.000 0.529 205 E N -0.233 120.020 120.200 0.088 0.000 2.150 205 E HA -0.201 4.133 4.350 -0.027 0.000 0.193 205 E C 2.103 178.592 176.600 -0.185 0.000 0.985 205 E CA 0.778 57.313 56.400 0.225 0.000 0.814 205 E CB -0.043 29.928 29.700 0.452 0.000 0.752 205 E HN 0.801 nan 8.360 nan 0.000 0.466 206 Q N 0.497 119.909 119.800 -0.647 0.000 2.096 206 Q HA -0.242 4.082 4.340 -0.027 0.000 0.204 206 Q C 1.753 177.568 176.000 -0.308 0.000 0.982 206 Q CA 1.842 57.124 55.803 -0.867 0.000 0.850 206 Q CB 0.070 28.354 28.738 -0.757 0.000 0.901 206 Q HN 0.361 nan 8.270 nan 0.000 0.422 207 E N -0.615 119.464 120.200 -0.201 0.000 2.077 207 E HA -0.161 4.173 4.350 -0.027 0.000 0.193 207 E C 2.065 178.584 176.600 -0.134 0.000 0.989 207 E CA 1.429 57.750 56.400 -0.132 0.000 0.800 207 E CB 0.076 29.711 29.700 -0.108 0.000 0.746 207 E HN 0.197 nan 8.360 nan 0.000 0.452 208 V N 1.306 121.122 119.914 -0.163 0.000 2.427 208 V HA -0.246 3.857 4.120 -0.027 0.000 0.248 208 V C 2.244 178.268 176.094 -0.117 0.000 1.051 208 V CA 1.738 63.911 62.300 -0.212 0.000 1.048 208 V CB -0.594 30.971 31.823 -0.430 0.000 0.666 208 V HN 0.311 nan 8.190 nan 0.000 0.456 209 A N -0.150 122.649 122.820 -0.035 0.000 1.873 209 A HA -0.202 4.102 4.320 -0.027 0.000 0.215 209 A C 2.155 179.730 177.584 -0.014 0.000 1.186 209 A CA 1.621 53.676 52.037 0.030 0.000 0.616 209 A CB -0.426 18.698 19.000 0.207 0.000 0.823 209 A HN 0.602 nan 8.150 nan 0.000 0.442 210 E N -0.135 120.048 120.200 -0.028 0.000 2.204 210 E HA -0.075 4.259 4.350 -0.027 0.000 0.195 210 E C 2.073 178.638 176.600 -0.059 0.000 0.990 210 E CA 0.769 57.149 56.400 -0.035 0.000 0.821 210 E CB -0.239 29.441 29.700 -0.033 0.000 0.750 210 E HN 0.622 nan 8.360 nan 0.000 0.477 211 A N 1.143 123.915 122.820 -0.080 0.000 2.066 211 A HA 0.102 4.406 4.320 -0.027 0.000 0.218 211 A C 2.185 179.711 177.584 -0.097 0.000 1.157 211 A CA 1.120 53.103 52.037 -0.090 0.000 0.670 211 A CB -0.078 18.856 19.000 -0.109 0.000 0.804 211 A HN 0.236 nan 8.150 nan 0.000 0.453 212 A N -1.708 121.049 122.820 -0.105 0.000 2.275 212 A HA 0.444 4.748 4.320 -0.027 0.000 0.212 212 A C 1.593 179.114 177.584 -0.105 0.000 1.201 212 A CA 0.993 52.956 52.037 -0.122 0.000 0.843 212 A CB -0.763 18.140 19.000 -0.162 0.000 0.873 212 A HN 1.764 nan 8.150 nan 0.000 0.492 213 G N -1.144 107.607 108.800 -0.082 0.000 2.137 213 G HA2 -0.236 3.707 3.960 -0.027 0.000 0.237 213 G HA3 -0.236 3.707 3.960 -0.027 0.000 0.237 213 G C 0.009 174.866 174.900 -0.072 0.000 1.002 213 G CA 0.516 45.571 45.100 -0.075 0.000 0.702 213 G HN 0.421 nan 8.290 nan 0.000 0.515 214 M N -0.325 119.243 119.600 -0.054 0.000 2.578 214 M HA 0.559 5.023 4.480 -0.027 0.000 0.321 214 M C 0.873 177.160 176.300 -0.022 0.000 1.182 214 M CA -0.804 54.475 55.300 -0.035 0.000 0.965 214 M CB 1.586 34.195 32.600 0.015 0.000 1.694 214 M HN 0.116 nan 8.290 nan 0.000 0.461 215 R N 0.433 120.862 120.500 -0.120 0.000 2.560 215 R HA 0.372 4.696 4.340 -0.027 0.000 0.270 215 R C -1.341 175.064 176.300 0.174 0.000 1.074 215 R CA -0.364 55.666 56.100 -0.117 0.000 1.140 215 R CB 0.814 30.741 30.300 -0.621 0.000 1.073 215 R HN 0.549 nan 8.270 nan 0.000 0.527 216 Y N 1.258 121.646 120.300 0.147 0.000 2.409 216 Y HA 0.451 4.985 4.550 -0.028 0.000 0.343 216 Y C -1.530 174.577 175.900 0.345 0.000 0.973 216 Y CA -1.233 57.006 58.100 0.231 0.000 1.064 216 Y CB 1.233 39.785 38.460 0.153 0.000 1.207 216 Y HN 0.483 nan 8.280 nan 0.000 0.452 217 F N 6.208 125.849 119.950 -0.515 0.000 2.588 217 F HA 0.548 5.058 4.527 -0.028 0.000 0.318 217 F C -1.527 173.813 175.800 -0.768 0.000 1.155 217 F CA -0.782 56.895 58.000 -0.537 0.000 0.967 217 F CB 1.115 39.757 39.000 -0.597 0.000 1.236 217 F HN 0.527 nan 8.300 nan 0.000 0.455 218 R N 5.799 125.567 120.500 -1.220 0.000 2.460 218 R HA 0.765 5.088 4.340 -0.027 0.000 0.303 218 R C -1.767 174.043 176.300 -0.816 0.000 0.968 218 R CA -0.387 55.218 56.100 -0.825 0.000 0.889 218 R CB 0.896 30.948 30.300 -0.413 0.000 1.123 218 R HN 0.679 nan 8.270 nan 0.000 0.455 219 I N 3.808 124.051 120.570 -0.545 0.000 2.493 219 I HA 0.357 4.511 4.170 -0.027 0.000 0.279 219 I C -0.317 175.619 176.117 -0.301 0.000 1.045 219 I CA -0.850 60.205 61.300 -0.409 0.000 1.106 219 I CB 2.135 39.867 38.000 -0.448 0.000 1.216 219 I HN 0.774 nan 8.210 nan 0.000 0.459 220 A N 5.621 128.320 122.820 -0.202 0.000 2.899 220 A HA 0.637 4.940 4.320 -0.027 0.000 0.287 220 A C 0.592 178.098 177.584 -0.130 0.000 1.715 220 A CA -0.149 51.806 52.037 -0.137 0.000 1.393 220 A CB -0.447 18.498 19.000 -0.092 0.000 1.070 220 A HN 0.718 nan 8.150 nan 0.000 0.587 221 A N 2.578 125.304 122.820 -0.157 0.000 2.301 221 A HA 0.630 4.933 4.320 -0.027 0.000 0.312 221 A C 0.647 178.155 177.584 -0.128 0.000 1.182 221 A CA -0.324 51.633 52.037 -0.134 0.000 0.826 221 A CB 0.193 19.125 19.000 -0.113 0.000 1.134 221 A HN 0.586 nan 8.150 nan 0.000 0.501 222 T N 2.575 117.045 114.554 -0.140 0.000 2.901 222 T HA 0.097 4.431 4.350 -0.027 0.000 0.301 222 T C 0.623 175.274 174.700 -0.081 0.000 1.012 222 T CA -0.052 61.960 62.100 -0.146 0.000 1.135 222 T CB 0.085 68.775 68.868 -0.296 0.000 0.936 222 T HN 0.695 nan 8.240 nan 0.000 0.539 223 N N 1.040 119.735 118.700 -0.008 0.000 2.492 223 N HA 0.020 4.744 4.740 -0.027 0.000 0.260 223 N C 0.528 176.056 175.510 0.030 0.000 1.215 223 N CA 0.427 53.406 53.050 -0.117 0.000 0.923 223 N CB -0.186 38.169 38.487 -0.219 0.000 1.092 223 N HN 0.878 nan 8.380 nan 0.000 0.448 224 H N -2.147 116.987 119.070 0.107 0.000 3.642 224 H HA -0.190 4.348 4.556 -0.030 0.000 0.185 224 H C -0.134 175.210 175.328 0.026 0.000 0.992 224 H CA 1.153 57.231 56.048 0.051 0.000 1.216 224 H CB -1.721 28.145 29.762 0.173 0.000 1.055 224 H HN 0.368 nan 8.280 nan 0.000 0.351 225 V N -4.403 115.573 119.914 0.103 0.000 3.102 225 V HA 0.389 4.493 4.120 -0.027 0.000 0.312 225 V C 0.036 176.200 176.094 0.118 0.000 1.135 225 V CA -1.051 61.318 62.300 0.115 0.000 1.022 225 V CB 2.117 33.929 31.823 -0.017 0.000 1.056 225 V HN 0.345 nan 8.190 nan 0.000 0.436 226 W N 2.663 123.983 121.300 0.034 0.000 2.223 226 W HA 0.356 4.998 4.660 -0.031 0.000 0.334 226 W C -2.500 173.989 176.519 -0.050 0.000 1.334 226 W CA -1.115 56.209 57.345 -0.036 0.000 1.246 226 W CB 0.935 30.386 29.460 -0.015 0.000 1.184 226 W HN 0.509 nan 8.180 nan 0.000 0.563 227 P HA -0.046 nan 4.420 nan 0.000 0.266 227 P C -0.015 177.046 177.300 -0.398 0.000 1.195 227 P CA 0.579 63.289 63.100 -0.650 0.000 0.768 227 P CB 0.543 31.767 31.700 -0.795 0.000 0.838 228 T N 0.945 115.427 114.554 -0.121 0.000 2.748 228 T HA 0.113 4.447 4.350 -0.027 0.000 0.304 228 T C -1.813 172.982 174.700 0.157 0.000 1.041 228 T CA -1.168 60.957 62.100 0.042 0.000 1.033 228 T CB -0.181 68.700 68.868 0.022 0.000 0.995 228 T HN 0.188 nan 8.240 nan 0.000 0.536 229 P HA -0.102 nan 4.420 nan 0.000 0.218 229 P C 1.750 179.217 177.300 0.278 0.000 1.149 229 P CA 0.915 64.224 63.100 0.348 0.000 0.817 229 P CB 0.021 31.806 31.700 0.141 0.000 0.785 230 E N -0.813 119.482 120.200 0.159 0.000 2.152 230 E HA -0.162 4.171 4.350 -0.027 0.000 0.192 230 E C 1.378 178.056 176.600 0.131 0.000 0.983 230 E CA 1.056 57.535 56.400 0.131 0.000 0.818 230 E CB -1.235 28.513 29.700 0.080 0.000 0.758 230 E HN 0.219 nan 8.360 nan 0.000 0.467 231 N N 1.480 120.241 118.700 0.102 0.000 2.084 231 N HA -0.076 4.648 4.740 -0.027 0.000 0.190 231 N C 2.162 177.784 175.510 0.186 0.000 1.030 231 N CA 1.251 54.359 53.050 0.097 0.000 0.849 231 N CB -0.286 38.230 38.487 0.049 0.000 1.012 231 N HN 0.281 nan 8.380 nan 0.000 0.423 232 I N 0.907 121.560 120.570 0.140 0.000 2.252 232 I HA -0.204 3.950 4.170 -0.027 0.000 0.245 232 I C 1.446 177.694 176.117 0.218 0.000 1.102 232 I CA 0.960 62.316 61.300 0.093 0.000 1.385 232 I CB -0.230 37.620 38.000 -0.249 0.000 1.064 232 I HN -0.031 nan 8.210 nan 0.000 0.414 233 D N 0.697 121.254 120.400 0.261 0.000 2.123 233 D HA -0.209 4.414 4.640 -0.027 0.000 0.196 233 D C 2.199 178.629 176.300 0.218 0.000 0.992 233 D CA 1.120 55.261 54.000 0.235 0.000 0.833 233 D CB -0.258 40.672 40.800 0.215 0.000 0.954 233 D HN 0.203 nan 8.370 nan 0.000 0.455 234 R N -0.588 120.054 120.500 0.235 0.000 2.081 234 R HA -0.157 4.167 4.340 -0.027 0.000 0.235 234 R C 2.240 178.772 176.300 0.387 0.000 1.131 234 R CA 0.964 57.230 56.100 0.276 0.000 0.960 234 R CB -0.460 29.973 30.300 0.221 0.000 0.856 234 R HN 0.160 nan 8.270 nan 0.000 0.436 235 F N 1.235 121.348 119.950 0.271 0.000 2.146 235 F HA -0.099 4.413 4.527 -0.025 0.000 0.298 235 F C 1.738 177.725 175.800 0.312 0.000 1.096 235 F CA 1.337 59.540 58.000 0.338 0.000 1.275 235 F CB -0.306 38.907 39.000 0.355 0.000 1.008 235 F HN -0.015 nan 8.300 nan 0.000 0.480 236 L N -0.179 121.053 121.223 0.015 0.000 2.083 236 L HA -0.184 4.140 4.340 -0.027 0.000 0.209 236 L C 2.779 179.607 176.870 -0.068 0.000 1.083 236 L CA 1.162 55.932 54.840 -0.117 0.000 0.752 236 L CB -1.250 40.803 42.059 -0.011 0.000 0.899 236 L HN 0.244 nan 8.230 nan 0.000 0.433 237 A N 0.056 122.894 122.820 0.030 0.000 1.902 237 A HA -0.264 4.039 4.320 -0.027 0.000 0.217 237 A C 2.188 179.752 177.584 -0.033 0.000 1.181 237 A CA 1.528 53.582 52.037 0.028 0.000 0.623 237 A CB -0.814 18.245 19.000 0.099 0.000 0.818 237 A HN 0.449 nan 8.150 nan 0.000 0.443 238 F N -0.777 119.045 119.950 -0.213 0.000 2.134 238 F HA -0.203 4.307 4.527 -0.028 0.000 0.299 238 F C 2.131 177.653 175.800 -0.464 0.000 1.097 238 F CA 2.019 59.757 58.000 -0.437 0.000 1.264 238 F CB -0.451 38.066 39.000 -0.804 0.000 1.001 238 F HN 0.360 nan 8.300 nan 0.000 0.479 239 Y N 1.504 121.376 120.300 -0.714 0.000 2.145 239 Y HA -0.135 4.399 4.550 -0.027 0.000 0.286 239 Y C 2.544 178.118 175.900 -0.544 0.000 1.145 239 Y CA 1.836 59.456 58.100 -0.801 0.000 1.148 239 Y CB -0.634 37.330 38.460 -0.826 0.000 0.981 239 Y HN -0.039 nan 8.280 nan 0.000 0.507 240 R N -0.588 119.617 120.500 -0.492 0.000 2.159 240 R HA -0.109 4.214 4.340 -0.027 0.000 0.237 240 R C 1.261 177.312 176.300 -0.415 0.000 1.131 240 R CA 1.682 57.526 56.100 -0.428 0.000 0.982 240 R CB -0.558 29.640 30.300 -0.171 0.000 0.868 240 R HN 0.507 nan 8.270 nan 0.000 0.453 241 T N -2.054 112.251 114.554 -0.414 0.000 3.248 241 T HA 0.336 4.669 4.350 -0.027 0.000 0.271 241 T C 0.481 174.947 174.700 -0.390 0.000 1.005 241 T CA -0.309 61.599 62.100 -0.319 0.000 0.902 241 T CB 0.007 68.753 68.868 -0.204 0.000 1.102 241 T HN -0.068 nan 8.240 nan 0.000 0.548 242 L N 1.737 122.626 121.223 -0.557 0.000 2.418 242 L HA 0.450 4.773 4.340 -0.027 0.000 0.265 242 L C -1.893 174.794 176.870 -0.306 0.000 1.143 242 L CA -2.358 52.160 54.840 -0.536 0.000 0.809 242 L CB 0.467 42.086 42.059 -0.734 0.000 1.124 242 L HN 0.045 nan 8.230 nan 0.000 0.456 243 P HA -0.025 nan 4.420 nan 0.000 0.269 243 P C 0.095 177.345 177.300 -0.082 0.000 1.215 243 P CA -0.170 62.884 63.100 -0.075 0.000 0.780 243 P CB 0.501 32.208 31.700 0.012 0.000 0.898 244 Q N 1.580 121.349 119.800 -0.051 0.000 2.124 244 Q HA -0.202 4.121 4.340 -0.027 0.000 0.202 244 Q C 0.487 176.514 176.000 0.044 0.000 0.977 244 Q CA 1.740 57.526 55.803 -0.028 0.000 0.850 244 Q CB -0.068 28.664 28.738 -0.010 0.000 0.901 244 Q HN 0.508 nan 8.270 nan 0.000 0.429 245 D N -0.638 119.801 120.400 0.064 0.000 2.427 245 D HA 0.180 4.803 4.640 -0.027 0.000 0.224 245 D C -0.389 175.987 176.300 0.127 0.000 1.157 245 D CA -0.020 54.044 54.000 0.107 0.000 0.828 245 D CB -0.079 40.758 40.800 0.063 0.000 0.974 245 D HN 0.248 nan 8.370 nan 0.000 0.498 246 A N 0.570 123.465 122.820 0.125 0.000 2.477 246 A HA 0.286 4.590 4.320 -0.027 0.000 0.246 246 A C -0.409 177.326 177.584 0.252 0.000 1.078 246 A CA -0.513 51.642 52.037 0.197 0.000 0.770 246 A CB 0.269 19.311 19.000 0.070 0.000 1.011 246 A HN 0.472 nan 8.150 nan 0.000 0.494 247 W N 4.280 125.686 121.300 0.177 0.000 2.475 247 W HA 0.555 5.197 4.660 -0.030 0.000 0.317 247 W C -1.890 174.751 176.519 0.204 0.000 1.046 247 W CA -0.901 56.547 57.345 0.173 0.000 1.215 247 W CB 1.235 30.762 29.460 0.112 0.000 1.335 247 W HN 0.528 nan 8.180 nan 0.000 0.471 248 L N 6.284 127.508 121.223 0.001 0.000 2.280 248 L HA 0.159 4.483 4.340 -0.027 0.000 0.287 248 L C -0.508 176.377 176.870 0.025 0.000 1.023 248 L CA -0.843 53.983 54.840 -0.023 0.000 0.819 248 L CB 1.232 43.077 42.059 -0.358 0.000 1.212 248 L HN 0.381 nan 8.230 nan 0.000 0.420 249 H N 3.615 122.778 119.070 0.154 0.000 2.685 249 H HA 0.423 4.962 4.556 -0.028 0.000 0.286 249 H C -0.986 174.419 175.328 0.130 0.000 1.102 249 H CA -0.406 55.797 56.048 0.257 0.000 1.254 249 H CB 0.371 30.351 29.762 0.364 0.000 1.397 249 H HN 0.231 nan 8.280 nan 0.000 0.473 250 F N 4.125 123.979 119.950 -0.160 0.000 2.375 250 F HA 0.307 4.817 4.527 -0.027 0.000 0.333 250 F C 0.473 176.195 175.800 -0.130 0.000 1.104 250 F CA -0.078 57.839 58.000 -0.139 0.000 1.149 250 F CB 0.811 39.730 39.000 -0.135 0.000 1.190 250 F HN 0.751 nan 8.300 nan 0.000 0.533 251 H N 0.152 119.295 119.070 0.121 0.000 3.064 251 H HA 0.642 5.181 4.556 -0.029 0.000 0.352 251 H C -0.998 174.341 175.328 0.018 0.000 1.260 251 H CA -1.581 54.532 56.048 0.109 0.000 1.160 251 H CB 0.896 30.834 29.762 0.294 0.000 1.879 251 H HN 0.783 nan 8.280 nan 0.000 0.544 252 C N 1.594 120.919 119.300 0.041 0.000 4.146 252 C HA 0.615 5.059 4.460 -0.027 0.000 0.278 252 C C 1.513 176.524 174.990 0.034 0.000 3.879 252 C CA 0.223 59.197 59.018 -0.073 0.000 1.763 252 C CB 0.995 28.679 27.740 -0.093 0.000 4.540 252 C HN 1.025 nan 8.230 nan 0.000 0.520 253 E N 1.107 121.286 120.200 -0.036 0.000 2.042 253 E HA 0.200 4.533 4.350 -0.027 0.000 0.189 253 E C 1.836 178.441 176.600 0.009 0.000 0.974 253 E CA 1.944 58.324 56.400 -0.034 0.000 0.806 253 E CB -0.432 29.244 29.700 -0.039 0.000 0.769 253 E HN 0.781 nan 8.360 nan 0.000 0.451 254 A N -0.947 121.890 122.820 0.027 0.000 2.252 254 A HA 0.473 4.777 4.320 -0.027 0.000 0.213 254 A C 1.636 179.275 177.584 0.092 0.000 1.188 254 A CA 0.666 52.739 52.037 0.058 0.000 0.863 254 A CB -0.110 18.926 19.000 0.061 0.000 0.893 254 A HN 0.549 nan 8.150 nan 0.000 0.495 255 G N -1.437 107.418 108.800 0.091 0.000 2.137 255 G HA2 -0.215 3.729 3.960 -0.027 0.000 0.237 255 G HA3 -0.215 3.729 3.960 -0.027 0.000 0.237 255 G C 0.645 175.608 174.900 0.105 0.000 1.002 255 G CA 0.551 45.725 45.100 0.123 0.000 0.702 255 G HN 0.699 nan 8.290 nan 0.000 0.515 256 V N -0.153 119.805 119.914 0.074 0.000 3.050 256 V HA 0.437 4.541 4.120 -0.027 0.000 0.223 256 V C 2.872 178.977 176.094 0.019 0.000 1.162 256 V CA 2.035 64.383 62.300 0.080 0.000 1.247 256 V CB -1.046 30.834 31.823 0.095 0.000 1.125 256 V HN 0.521 nan 8.190 nan 0.000 0.508 257 G N 0.324 109.080 108.800 -0.072 0.000 2.604 257 G HA2 -0.218 3.725 3.960 -0.027 0.000 0.216 257 G HA3 -0.218 3.725 3.960 -0.027 0.000 0.216 257 G C 1.652 176.574 174.900 0.037 0.000 1.265 257 G CA 1.048 46.088 45.100 -0.101 0.000 0.804 257 G HN 0.376 nan 8.290 nan 0.000 0.579 258 R N -0.425 120.061 120.500 -0.023 0.000 2.075 258 R HA -0.014 4.309 4.340 -0.027 0.000 0.232 258 R C 2.940 179.244 176.300 0.006 0.000 1.126 258 R CA 1.619 57.708 56.100 -0.019 0.000 0.963 258 R CB -0.740 29.519 30.300 -0.068 0.000 0.858 258 R HN 0.309 nan 8.270 nan 0.000 0.435 259 T N 0.292 114.837 114.554 -0.015 0.000 2.684 259 T HA -0.157 4.177 4.350 -0.027 0.000 0.267 259 T C 1.824 176.484 174.700 -0.067 0.000 1.036 259 T CA 2.033 64.114 62.100 -0.032 0.000 1.148 259 T CB -0.334 68.559 68.868 0.041 0.000 0.863 259 T HN 0.340 nan 8.240 nan 0.000 0.436 260 T N 1.900 116.482 114.554 0.047 0.000 2.788 260 T HA 0.012 4.345 4.350 -0.027 0.000 0.268 260 T C 2.390 177.117 174.700 0.045 0.000 1.044 260 T CA 1.044 63.210 62.100 0.110 0.000 1.139 260 T CB -0.548 68.485 68.868 0.274 0.000 0.867 260 T HN 0.431 nan 8.240 nan 0.000 0.454 261 A N 0.982 123.798 122.820 -0.006 0.000 1.883 261 A HA -0.047 4.257 4.320 -0.027 0.000 0.217 261 A C 1.960 179.106 177.584 -0.731 0.000 1.186 261 A CA 1.448 53.206 52.037 -0.465 0.000 0.624 261 A CB -0.999 17.602 19.000 -0.664 0.000 0.822 261 A HN 0.491 nan 8.150 nan 0.000 0.444 262 F N -0.733 118.764 119.950 -0.755 0.000 2.259 262 F HA -0.016 4.493 4.527 -0.029 0.000 0.298 262 F C 2.516 177.644 175.800 -1.120 0.000 1.088 262 F CA 1.247 58.569 58.000 -1.130 0.000 1.358 262 F CB -0.322 37.798 39.000 -1.466 0.000 1.040 262 F HN 0.099 nan 8.300 nan 0.000 0.505 263 M N -0.813 118.352 119.600 -0.725 0.000 2.117 263 M HA -0.189 4.274 4.480 -0.027 0.000 0.262 263 M C 2.171 178.343 176.300 -0.212 0.000 1.065 263 M CA 1.196 56.256 55.300 -0.400 0.000 1.114 263 M CB -0.555 31.948 32.600 -0.162 0.000 1.361 263 M HN -0.027 nan 8.290 nan 0.000 0.408 264 V N 0.504 120.293 119.914 -0.208 0.000 2.343 264 V HA -0.279 3.825 4.120 -0.027 0.000 0.247 264 V C 2.358 178.361 176.094 -0.151 0.000 1.051 264 V CA 1.748 63.975 62.300 -0.122 0.000 1.036 264 V CB -0.490 31.276 31.823 -0.095 0.000 0.654 264 V HN 0.502 nan 8.190 nan 0.000 0.451 265 M N -0.584 118.806 119.600 -0.352 0.000 2.117 265 M HA -0.169 4.295 4.480 -0.027 0.000 0.262 265 M C 2.239 178.494 176.300 -0.075 0.000 1.065 265 M CA 2.092 57.179 55.300 -0.355 0.000 1.114 265 M CB -0.772 31.280 32.600 -0.914 0.000 1.361 265 M HN 0.379 nan 8.290 nan 0.000 0.408 266 T N -0.215 114.297 114.554 -0.071 0.000 2.746 266 T HA -0.162 4.172 4.350 -0.027 0.000 0.267 266 T C 1.453 176.146 174.700 -0.011 0.000 1.039 266 T CA 1.479 63.590 62.100 0.018 0.000 1.142 266 T CB -0.387 68.614 68.868 0.222 0.000 0.866 266 T HN 0.339 nan 8.240 nan 0.000 0.444 267 D N 0.934 121.338 120.400 0.006 0.000 2.123 267 D HA -0.048 4.576 4.640 -0.027 0.000 0.196 267 D C 2.079 178.408 176.300 0.048 0.000 0.992 267 D CA 1.092 55.108 54.000 0.026 0.000 0.833 267 D CB -0.199 40.619 40.800 0.030 0.000 0.954 267 D HN 0.358 nan 8.370 nan 0.000 0.455 268 M N -0.529 119.117 119.600 0.077 0.000 2.132 268 M HA -0.107 4.357 4.480 -0.027 0.000 0.263 268 M C 2.387 178.719 176.300 0.052 0.000 1.065 268 M CA 0.891 56.261 55.300 0.117 0.000 1.122 268 M CB -0.136 32.601 32.600 0.227 0.000 1.365 268 M HN 0.032 nan 8.290 nan 0.000 0.411 269 L N -0.169 121.061 121.223 0.012 0.000 2.093 269 L HA -0.198 4.126 4.340 -0.027 0.000 0.208 269 L C 2.371 179.259 176.870 0.031 0.000 1.085 269 L CA 1.301 56.107 54.840 -0.058 0.000 0.755 269 L CB -0.482 41.343 42.059 -0.389 0.000 0.904 269 L HN 0.257 nan 8.230 nan 0.000 0.435 270 K N -0.404 120.020 120.400 0.040 0.000 2.243 270 K HA 0.047 4.350 4.320 -0.027 0.000 0.201 270 K C 0.203 176.833 176.600 0.050 0.000 1.051 270 K CA 0.537 56.881 56.287 0.096 0.000 0.970 270 K CB 0.184 32.738 32.500 0.090 0.000 0.755 270 K HN 0.266 nan 8.250 nan 0.000 0.465 271 N N 1.237 119.960 118.700 0.038 0.000 2.757 271 N HA 0.103 4.826 4.740 -0.027 0.000 0.296 271 N C -2.286 173.248 175.510 0.040 0.000 1.874 271 N CA -0.941 52.129 53.050 0.033 0.000 0.885 271 N CB 1.227 39.734 38.487 0.034 0.000 1.242 271 N HN 0.021 nan 8.380 nan 0.000 0.488 272 P HA -0.123 nan 4.420 nan 0.000 0.223 272 P C 1.123 178.425 177.300 0.004 0.000 1.144 272 P CA 1.123 64.213 63.100 -0.017 0.000 0.783 272 P CB 0.315 31.977 31.700 -0.064 0.000 0.771 273 S N -1.701 114.011 115.700 0.020 0.000 2.558 273 S HA 0.072 4.526 4.470 -0.027 0.000 0.217 273 S C 0.898 175.537 174.600 0.065 0.000 0.975 273 S CA -0.277 57.942 58.200 0.031 0.000 0.912 273 S CB -0.913 62.295 63.200 0.015 0.000 0.776 273 S HN -0.108 nan 8.310 nan 0.000 0.526 274 V N 3.906 123.869 119.914 0.082 0.000 2.614 274 V HA 0.353 4.457 4.120 -0.027 0.000 0.291 274 V C 0.912 177.089 176.094 0.138 0.000 1.049 274 V CA -0.406 61.950 62.300 0.093 0.000 1.038 274 V CB 0.995 32.867 31.823 0.083 0.000 0.980 274 V HN 0.636 nan 8.190 nan 0.000 0.481 275 S N 4.624 120.384 115.700 0.100 0.000 2.579 275 S HA 0.133 4.586 4.470 -0.027 0.000 0.275 275 S C 0.920 175.522 174.600 0.004 0.000 1.345 275 S CA -0.360 57.878 58.200 0.065 0.000 1.031 275 S CB 0.730 63.949 63.200 0.031 0.000 0.892 275 S HN 0.626 nan 8.310 nan 0.000 0.529 276 L N 1.936 123.036 121.223 -0.205 0.000 2.042 276 L HA -0.060 4.264 4.340 -0.027 0.000 0.210 276 L C 2.537 179.359 176.870 -0.079 0.000 1.076 276 L CA 2.160 56.817 54.840 -0.306 0.000 0.749 276 L CB -1.015 40.650 42.059 -0.656 0.000 0.893 276 L HN 0.990 nan 8.230 nan 0.000 0.432 277 K N -0.803 119.568 120.400 -0.049 0.000 2.032 277 K HA -0.222 4.082 4.320 -0.027 0.000 0.209 277 K C 1.810 178.493 176.600 0.139 0.000 1.048 277 K CA 1.937 58.248 56.287 0.040 0.000 0.927 277 K CB -0.247 32.194 32.500 -0.098 0.000 0.712 277 K HN 0.426 nan 8.250 nan 0.000 0.441 278 D N 0.766 121.233 120.400 0.113 0.000 2.117 278 D HA -0.151 4.473 4.640 -0.027 0.000 0.197 278 D C 2.015 178.425 176.300 0.183 0.000 0.987 278 D CA 0.920 55.027 54.000 0.178 0.000 0.829 278 D CB -0.013 40.865 40.800 0.131 0.000 0.961 278 D HN 0.218 nan 8.370 nan 0.000 0.460 279 I N 1.152 121.802 120.570 0.133 0.000 2.142 279 I HA -0.217 3.936 4.170 -0.027 0.000 0.240 279 I C 2.623 178.823 176.117 0.139 0.000 1.078 279 I CA 0.830 62.202 61.300 0.119 0.000 1.343 279 I CB -1.021 37.039 38.000 0.099 0.000 1.046 279 I HN 0.056 nan 8.210 nan 0.000 0.405 280 L N -1.026 120.283 121.223 0.144 0.000 2.046 280 L HA -0.250 4.073 4.340 -0.027 0.000 0.208 280 L C 2.714 179.748 176.870 0.272 0.000 1.077 280 L CA 1.577 56.488 54.840 0.118 0.000 0.747 280 L CB -0.883 41.170 42.059 -0.009 0.000 0.896 280 L HN 0.150 nan 8.230 nan 0.000 0.432 281 Y N 0.737 121.168 120.300 0.219 0.000 2.163 281 Y HA -0.244 4.296 4.550 -0.018 0.000 0.288 281 Y C 2.981 178.982 175.900 0.169 0.000 1.136 281 Y CA 1.695 59.937 58.100 0.236 0.000 1.147 281 Y CB -0.105 38.496 38.460 0.236 0.000 0.987 281 Y HN 0.165 nan 8.280 nan 0.000 0.509 282 R N -0.221 120.454 120.500 0.292 0.000 2.092 282 R HA -0.147 4.176 4.340 -0.027 0.000 0.231 282 R C 1.706 178.069 176.300 0.105 0.000 1.119 282 R CA 1.361 57.560 56.100 0.165 0.000 0.970 282 R CB -0.586 29.790 30.300 0.126 0.000 0.864 282 R HN 0.257 nan 8.270 nan 0.000 0.440 283 Q N 0.498 120.366 119.800 0.113 0.000 2.224 283 Q HA -0.173 4.151 4.340 -0.027 0.000 0.203 283 Q C 1.850 177.895 176.000 0.075 0.000 0.970 283 Q CA 1.778 57.630 55.803 0.081 0.000 0.865 283 Q CB -0.363 28.425 28.738 0.083 0.000 0.922 283 Q HN 0.624 nan 8.270 nan 0.000 0.445 284 H N 0.950 120.018 119.070 -0.003 0.000 2.372 284 H HA 0.039 4.564 4.556 -0.052 0.000 0.301 284 H C 1.368 176.670 175.328 -0.043 0.000 1.065 284 H CA 1.502 57.502 56.048 -0.080 0.000 1.364 284 H CB 0.261 29.904 29.762 -0.199 0.000 1.406 284 H HN 0.215 nan 8.280 nan 0.000 0.521 285 E N 0.289 120.333 120.200 -0.260 0.000 2.418 285 E HA -0.038 4.296 4.350 -0.027 0.000 0.197 285 E C 1.689 178.199 176.600 -0.151 0.000 1.026 285 E CA 0.980 57.222 56.400 -0.263 0.000 0.862 285 E CB 0.044 29.711 29.700 -0.055 0.000 0.799 285 E HN 0.775 nan 8.360 nan 0.000 0.518 286 I N -3.883 116.636 120.570 -0.086 0.000 3.793 286 I HA 0.331 4.484 4.170 -0.027 0.000 0.315 286 I C 1.230 177.321 176.117 -0.042 0.000 1.275 286 I CA 0.478 61.755 61.300 -0.038 0.000 1.214 286 I CB 0.492 38.493 38.000 0.001 0.000 1.018 286 I HN 0.028 nan 8.210 nan 0.000 0.439 287 G N 0.637 109.385 108.800 -0.088 0.000 2.198 287 G HA2 -0.076 3.868 3.960 -0.027 0.000 0.156 287 G HA3 -0.076 3.868 3.960 -0.027 0.000 0.156 287 G C 0.348 175.267 174.900 0.032 0.000 1.012 287 G CA -0.412 44.668 45.100 -0.034 0.000 0.692 287 G HN 0.747 nan 8.290 nan 0.000 0.492 288 G N -0.663 108.161 108.800 0.041 0.000 2.568 288 G HA2 0.647 4.590 3.960 -0.027 0.000 0.293 288 G HA3 0.647 4.590 3.960 -0.027 0.000 0.293 288 G C -0.205 174.837 174.900 0.236 0.000 1.347 288 G CA -0.869 44.311 45.100 0.133 0.000 1.039 288 G HN 0.528 nan 8.290 nan 0.000 0.523 289 F N -0.754 119.192 119.950 -0.006 0.000 2.406 289 F HA 0.462 4.973 4.527 -0.026 0.000 0.327 289 F C -0.221 175.313 175.800 -0.444 0.000 1.153 289 F CA -0.692 57.188 58.000 -0.200 0.000 1.218 289 F CB 0.881 39.674 39.000 -0.345 0.000 1.215 289 F HN 0.376 nan 8.300 nan 0.000 0.570 290 Y N 4.739 123.894 120.300 -1.909 0.000 2.385 290 Y HA 0.229 4.766 4.550 -0.021 0.000 0.341 290 Y C -0.743 174.410 175.900 -1.246 0.000 0.965 290 Y CA -0.614 56.472 58.100 -1.689 0.000 1.180 290 Y CB 0.364 37.250 38.460 -2.624 0.000 1.139 290 Y HN 0.655 nan 8.280 nan 0.000 0.502 291 Y N 4.584 124.310 120.300 -0.955 0.000 2.537 291 Y HA 0.283 4.823 4.550 -0.017 0.000 0.303 291 Y C 1.179 176.725 175.900 -0.589 0.000 1.176 291 Y CA -0.170 57.660 58.100 -0.449 0.000 1.273 291 Y CB 0.236 38.623 38.460 -0.122 0.000 1.110 291 Y HN 0.755 nan 8.280 nan 0.000 0.518 292 G N -0.236 107.852 108.800 -1.187 0.000 2.613 292 G HA2 0.287 4.231 3.960 -0.027 0.000 0.303 292 G HA3 0.287 4.231 3.960 -0.027 0.000 0.303 292 G C -0.908 174.039 174.900 0.078 0.000 1.312 292 G CA -0.703 44.093 45.100 -0.507 0.000 1.036 292 G HN 0.147 nan 8.290 nan 0.000 0.513 293 E N -0.647 119.688 120.200 0.225 0.000 2.360 293 E HA 0.440 4.773 4.350 -0.027 0.000 0.269 293 E C -0.755 176.102 176.600 0.429 0.000 1.022 293 E CA 0.355 56.908 56.400 0.254 0.000 0.887 293 E CB 0.721 30.497 29.700 0.126 0.000 0.990 293 E HN 0.391 nan 8.360 nan 0.000 0.426 294 F N 0.760 120.783 119.950 0.123 0.000 2.741 294 F HA 0.444 4.961 4.527 -0.016 0.000 0.311 294 F C -2.799 173.001 175.800 0.000 0.000 1.149 294 F CA -2.395 55.659 58.000 0.091 0.000 0.930 294 F CB 0.816 39.946 39.000 0.216 0.000 1.312 294 F HN 0.160 nan 8.300 nan 0.000 0.450 295 P HA 0.240 nan 4.420 nan 0.000 0.267 295 P C -0.325 176.718 177.300 -0.428 0.000 1.328 295 P CA 0.365 63.291 63.100 -0.290 0.000 0.990 295 P CB 0.247 31.799 31.700 -0.247 0.000 1.168 296 I N 3.874 124.025 120.570 -0.697 0.000 2.587 296 I HA 0.032 4.185 4.170 -0.027 0.000 0.284 296 I C 0.966 176.940 176.117 -0.238 0.000 1.134 296 I CA 0.520 61.453 61.300 -0.611 0.000 1.410 296 I CB -0.005 37.688 38.000 -0.511 0.000 1.392 296 I HN 0.109 nan 8.210 nan 0.000 0.545 297 K N 5.434 125.759 120.400 -0.126 0.000 2.502 297 K HA 0.483 4.786 4.320 -0.027 0.000 0.254 297 K C -0.602 175.974 176.600 -0.039 0.000 0.947 297 K CA -0.691 55.557 56.287 -0.065 0.000 0.834 297 K CB 2.064 34.542 32.500 -0.036 0.000 1.112 297 K HN 0.669 nan 8.250 nan 0.000 0.427 298 T N -0.503 114.035 114.554 -0.026 0.000 2.907 298 T HA 0.434 4.768 4.350 -0.027 0.000 0.292 298 T C -0.204 174.493 174.700 -0.006 0.000 1.043 298 T CA -1.154 60.940 62.100 -0.010 0.000 1.003 298 T CB 1.560 70.423 68.868 -0.007 0.000 1.084 298 T HN 0.265 nan 8.240 nan 0.000 0.483 299 K N 1.167 121.568 120.400 0.002 0.000 2.219 299 K HA 0.167 4.471 4.320 -0.027 0.000 0.258 299 K C 0.666 177.276 176.600 0.017 0.000 1.008 299 K CA -0.709 55.587 56.287 0.014 0.000 0.928 299 K CB 0.409 32.927 32.500 0.029 0.000 0.983 299 K HN 0.563 nan 8.250 nan 0.000 0.484 300 D N 1.978 122.392 120.400 0.024 0.000 2.133 300 D HA -0.217 4.406 4.640 -0.027 0.000 0.195 300 D C 1.598 177.927 176.300 0.049 0.000 0.997 300 D CA 1.700 55.718 54.000 0.030 0.000 0.840 300 D CB 0.027 40.842 40.800 0.025 0.000 0.947 300 D HN 0.564 nan 8.370 nan 0.000 0.452 301 K N 0.381 120.815 120.400 0.056 0.000 2.283 301 K HA -0.099 4.204 4.320 -0.027 0.000 0.202 301 K C 0.559 177.238 176.600 0.133 0.000 1.048 301 K CA 1.119 57.460 56.287 0.089 0.000 0.948 301 K CB 0.176 32.728 32.500 0.087 0.000 0.742 301 K HN -0.084 nan 8.250 nan 0.000 0.458 302 D N 1.196 121.618 120.400 0.037 0.000 2.368 302 D HA 0.013 4.636 4.640 -0.027 0.000 0.218 302 D C 1.209 177.374 176.300 -0.224 0.000 1.112 302 D CA 0.326 54.242 54.000 -0.140 0.000 0.834 302 D CB 0.757 41.472 40.800 -0.142 0.000 0.953 302 D HN 0.344 nan 8.370 nan 0.000 0.505 303 S N 0.270 115.955 115.700 -0.025 0.000 2.440 303 S HA -0.152 4.302 4.470 -0.027 0.000 0.238 303 S C 1.936 176.559 174.600 0.039 0.000 1.010 303 S CA 0.294 58.500 58.200 0.009 0.000 0.972 303 S CB -0.809 62.427 63.200 0.061 0.000 0.774 303 S HN 0.582 nan 8.310 nan 0.000 0.501 304 W N 1.956 123.293 121.300 0.062 0.000 2.525 304 W HA 0.159 4.806 4.660 -0.021 0.000 0.259 304 W C 1.130 177.762 176.519 0.188 0.000 1.253 304 W CA 0.536 57.943 57.345 0.102 0.000 1.262 304 W CB -0.579 28.927 29.460 0.077 0.000 1.122 304 W HN 0.314 nan 8.180 nan 0.000 0.607 305 K N 0.759 120.761 120.400 -0.663 0.000 2.228 305 K HA -0.044 4.260 4.320 -0.027 0.000 0.202 305 K C 2.138 178.713 176.600 -0.041 0.000 1.051 305 K CA 1.716 57.638 56.287 -0.609 0.000 0.960 305 K CB -0.348 31.629 32.500 -0.872 0.000 0.743 305 K HN -0.050 nan 8.250 nan 0.000 0.458 306 T N 2.511 117.101 114.554 0.060 0.000 2.597 306 T HA -0.260 4.074 4.350 -0.027 0.000 0.267 306 T C 1.822 176.610 174.700 0.146 0.000 1.053 306 T CA 2.235 64.433 62.100 0.162 0.000 1.165 306 T CB -0.284 68.622 68.868 0.063 0.000 0.863 306 T HN 0.443 nan 8.240 nan 0.000 0.427 307 K N 0.426 120.847 120.400 0.035 0.000 2.209 307 K HA -0.103 4.201 4.320 -0.027 0.000 0.204 307 K C 1.895 178.516 176.600 0.036 0.000 1.048 307 K CA 1.468 57.747 56.287 -0.013 0.000 0.940 307 K CB -0.552 31.849 32.500 -0.164 0.000 0.729 307 K HN 0.426 nan 8.250 nan 0.000 0.451 308 Y N -0.252 120.177 120.300 0.216 0.000 2.314 308 Y HA -0.110 4.423 4.550 -0.029 0.000 0.293 308 Y C 1.754 177.746 175.900 0.153 0.000 1.129 308 Y CA 0.754 58.974 58.100 0.200 0.000 1.201 308 Y CB -0.141 38.421 38.460 0.170 0.000 0.999 308 Y HN -0.026 nan 8.280 nan 0.000 0.541 309 Y N 0.042 120.522 120.300 0.302 0.000 2.200 309 Y HA -0.175 4.362 4.550 -0.020 0.000 0.290 309 Y C 2.339 178.378 175.900 0.233 0.000 1.137 309 Y CA 1.052 59.324 58.100 0.288 0.000 1.163 309 Y CB -0.418 38.188 38.460 0.242 0.000 0.988 309 Y HN -0.032 nan 8.280 nan 0.000 0.518 310 R N -0.111 120.571 120.500 0.303 0.000 2.096 310 R HA -0.188 4.135 4.340 -0.027 0.000 0.235 310 R C 2.170 178.553 176.300 0.137 0.000 1.127 310 R CA 1.542 57.749 56.100 0.177 0.000 0.968 310 R CB -0.342 30.030 30.300 0.120 0.000 0.861 310 R HN 0.439 nan 8.270 nan 0.000 0.440 311 E N 1.418 121.703 120.200 0.141 0.000 2.077 311 E HA -0.203 4.131 4.350 -0.027 0.000 0.193 311 E C 1.610 178.183 176.600 -0.046 0.000 0.989 311 E CA 1.294 57.686 56.400 -0.012 0.000 0.800 311 E CB 0.181 29.840 29.700 -0.067 0.000 0.746 311 E HN 0.212 nan 8.360 nan 0.000 0.452 312 K N 0.217 120.701 120.400 0.140 0.000 2.063 312 K HA -0.139 4.165 4.320 -0.027 0.000 0.208 312 K C 2.179 178.786 176.600 0.012 0.000 1.048 312 K CA 1.484 57.861 56.287 0.151 0.000 0.928 312 K CB -0.140 32.671 32.500 0.519 0.000 0.713 312 K HN 0.222 nan 8.250 nan 0.000 0.442 313 I N 0.444 121.102 120.570 0.147 0.000 2.179 313 I HA -0.287 3.867 4.170 -0.027 0.000 0.242 313 I C 2.172 178.262 176.117 -0.044 0.000 1.088 313 I CA 1.094 62.454 61.300 0.099 0.000 1.357 313 I CB -0.238 37.848 38.000 0.142 0.000 1.051 313 I HN -0.050 nan 8.210 nan 0.000 0.409 314 V N 0.320 120.188 119.914 -0.077 0.000 2.358 314 V HA -0.263 3.840 4.120 -0.027 0.000 0.246 314 V C 2.460 178.431 176.094 -0.206 0.000 1.047 314 V CA 1.446 63.684 62.300 -0.105 0.000 1.035 314 V CB -0.421 31.348 31.823 -0.090 0.000 0.658 314 V HN 0.366 nan 8.190 nan 0.000 0.452 315 M N -1.062 118.265 119.600 -0.455 0.000 2.229 315 M HA -0.042 4.421 4.480 -0.027 0.000 0.264 315 M C 2.176 178.043 176.300 -0.721 0.000 1.063 315 M CA 1.471 56.302 55.300 -0.782 0.000 1.114 315 M CB -0.916 30.578 32.600 -1.842 0.000 1.387 315 M HN 0.222 nan 8.290 nan 0.000 0.420 316 I N 0.467 120.659 120.570 -0.630 0.000 2.179 316 I HA -0.266 3.887 4.170 -0.027 0.000 0.242 316 I C 2.114 178.216 176.117 -0.024 0.000 1.088 316 I CA 1.516 62.640 61.300 -0.293 0.000 1.357 316 I CB -1.015 36.870 38.000 -0.192 0.000 1.051 316 I HN 0.405 nan 8.210 nan 0.000 0.409 317 E N -0.003 120.183 120.200 -0.023 0.000 2.150 317 E HA -0.274 4.060 4.350 -0.027 0.000 0.193 317 E C 2.094 178.816 176.600 0.204 0.000 0.985 317 E CA 0.877 57.325 56.400 0.079 0.000 0.814 317 E CB -0.089 29.632 29.700 0.035 0.000 0.752 317 E HN 0.377 nan 8.360 nan 0.000 0.466 318 Q N 0.264 120.180 119.800 0.192 0.000 2.119 318 Q HA -0.138 4.186 4.340 -0.027 0.000 0.201 318 Q C 1.691 178.011 176.000 0.533 0.000 0.972 318 Q CA 1.099 57.130 55.803 0.381 0.000 0.847 318 Q CB -0.266 28.698 28.738 0.375 0.000 0.903 318 Q HN 0.277 nan 8.270 nan 0.000 0.433 319 F N -0.624 119.474 119.950 0.245 0.000 2.146 319 F HA -0.197 4.314 4.527 -0.027 0.000 0.298 319 F C 1.932 177.789 175.800 0.094 0.000 1.096 319 F CA 1.490 59.505 58.000 0.025 0.000 1.275 319 F CB -0.487 38.358 39.000 -0.258 0.000 1.008 319 F HN 0.258 nan 8.300 nan 0.000 0.480 320 Y N 0.996 121.338 120.300 0.069 0.000 2.165 320 Y HA -0.258 4.277 4.550 -0.026 0.000 0.286 320 Y C 2.784 178.627 175.900 -0.095 0.000 1.155 320 Y CA 2.215 60.303 58.100 -0.021 0.000 1.164 320 Y CB -0.528 37.956 38.460 0.041 0.000 0.978 320 Y HN 0.039 nan 8.280 nan 0.000 0.513 321 R N -0.978 119.558 120.500 0.060 0.000 2.081 321 R HA -0.247 4.077 4.340 -0.027 0.000 0.235 321 R C 2.269 178.361 176.300 -0.347 0.000 1.131 321 R CA 1.774 57.860 56.100 -0.023 0.000 0.960 321 R CB -0.882 29.581 30.300 0.271 0.000 0.856 321 R HN 0.558 nan 8.270 nan 0.000 0.436 322 Y N 0.893 120.796 120.300 -0.661 0.000 2.128 322 Y HA -0.246 4.287 4.550 -0.028 0.000 0.284 322 Y C 1.980 177.412 175.900 -0.780 0.000 1.154 322 Y CA 1.811 59.196 58.100 -1.193 0.000 1.149 322 Y CB -0.482 37.481 38.460 -0.828 0.000 0.976 322 Y HN -0.146 nan 8.280 nan 0.000 0.505 323 V N 0.819 120.280 119.914 -0.756 0.000 2.295 323 V HA -0.330 3.773 4.120 -0.027 0.000 0.246 323 V C 2.429 178.169 176.094 -0.590 0.000 1.049 323 V CA 2.236 64.169 62.300 -0.612 0.000 1.024 323 V CB -0.738 30.803 31.823 -0.471 0.000 0.648 323 V HN 0.439 nan 8.190 nan 0.000 0.447 324 Q N -0.189 119.252 119.800 -0.598 0.000 2.170 324 Q HA -0.210 4.113 4.340 -0.027 0.000 0.203 324 Q C 2.098 177.853 176.000 -0.408 0.000 0.976 324 Q CA 1.557 57.073 55.803 -0.479 0.000 0.858 324 Q CB -0.255 28.199 28.738 -0.473 0.000 0.907 324 Q HN 0.721 nan 8.270 nan 0.000 0.433 325 E N -0.310 119.607 120.200 -0.472 0.000 2.400 325 E HA 0.042 4.376 4.350 -0.027 0.000 0.195 325 E C 1.054 177.359 176.600 -0.493 0.000 1.012 325 E CA 0.037 56.207 56.400 -0.383 0.000 0.875 325 E CB 0.330 29.873 29.700 -0.261 0.000 0.859 325 E HN 0.323 nan 8.360 nan 0.000 0.498 326 N N 0.635 118.876 118.700 -0.766 0.000 2.171 326 N HA 0.017 4.740 4.740 -0.027 0.000 0.212 326 N C 1.475 176.347 175.510 -1.062 0.000 1.184 326 N CA -0.011 52.547 53.050 -0.820 0.000 0.888 326 N CB 0.558 38.421 38.487 -1.040 0.000 1.038 326 N HN 0.161 nan 8.380 nan 0.000 0.517 327 R N 1.071 120.959 120.500 -1.020 0.000 2.115 327 R HA 0.142 4.465 4.340 -0.027 0.000 0.230 327 R C 1.943 177.882 176.300 -0.601 0.000 1.111 327 R CA 1.176 56.634 56.100 -1.069 0.000 0.976 327 R CB -0.394 29.585 30.300 -0.535 0.000 0.870 327 R HN -0.069 nan 8.270 nan 0.000 0.445 328 A N 2.732 125.300 122.820 -0.420 0.000 1.917 328 A HA -0.223 4.081 4.320 -0.027 0.000 0.219 328 A C 1.540 178.987 177.584 -0.228 0.000 1.182 328 A CA 1.890 53.770 52.037 -0.261 0.000 0.633 328 A CB -0.573 18.305 19.000 -0.203 0.000 0.819 328 A HN 0.685 nan 8.150 nan 0.000 0.448 329 D N -2.141 118.105 120.400 -0.256 0.000 2.325 329 D HA 0.318 4.942 4.640 -0.027 0.000 0.225 329 D C 0.968 177.171 176.300 -0.162 0.000 1.096 329 D CA 0.638 54.536 54.000 -0.170 0.000 0.844 329 D CB -0.743 39.982 40.800 -0.124 0.000 0.925 329 D HN 0.877 nan 8.370 nan 0.000 0.513 330 G N 0.466 109.116 108.800 -0.250 0.000 2.160 330 G HA2 -0.351 3.592 3.960 -0.027 0.000 0.244 330 G HA3 -0.351 3.592 3.960 -0.027 0.000 0.244 330 G C 0.004 174.906 174.900 0.004 0.000 1.022 330 G CA -0.121 44.903 45.100 -0.127 0.000 0.741 330 G HN 0.278 nan 8.290 nan 0.000 0.508 331 Y N -2.406 117.848 120.300 -0.076 0.000 3.125 331 Y HA -0.255 4.279 4.550 -0.028 0.000 0.200 331 Y C 1.857 177.778 175.900 0.035 0.000 1.373 331 Y CA 0.952 59.032 58.100 -0.033 0.000 1.180 331 Y CB -1.982 36.493 38.460 0.025 0.000 1.381 331 Y HN 0.485 nan 8.280 nan 0.000 0.501 332 Q N -0.678 119.173 119.800 0.085 0.000 2.170 332 Q HA -0.037 4.286 4.340 -0.027 0.000 0.203 332 Q C 0.745 176.831 176.000 0.144 0.000 0.976 332 Q CA 1.608 57.468 55.803 0.094 0.000 0.858 332 Q CB 0.164 28.930 28.738 0.047 0.000 0.907 332 Q HN 0.534 nan 8.270 nan 0.000 0.433 333 T N 3.147 117.816 114.554 0.191 0.000 2.797 333 T HA 0.369 4.703 4.350 -0.027 0.000 0.279 333 T C -2.406 172.520 174.700 0.377 0.000 0.991 333 T CA -1.369 60.883 62.100 0.253 0.000 0.979 333 T CB 2.386 71.417 68.868 0.271 0.000 0.943 333 T HN 0.034 nan 8.240 nan 0.000 0.444 334 P HA 0.049 nan 4.420 nan 0.000 0.276 334 P C 0.890 178.357 177.300 0.279 0.000 1.252 334 P CA -0.780 62.515 63.100 0.326 0.000 0.802 334 P CB 1.151 32.986 31.700 0.225 0.000 1.035 335 W N 2.368 123.545 121.300 -0.205 0.000 2.318 335 W HA -0.246 4.398 4.660 -0.027 0.000 0.313 335 W C 1.755 178.264 176.519 -0.017 0.000 1.221 335 W CA 2.705 59.749 57.345 -0.501 0.000 1.266 335 W CB -1.052 28.136 29.460 -0.453 0.000 1.150 335 W HN 0.462 nan 8.180 nan 0.000 0.496 336 S N 0.725 116.429 115.700 0.007 0.000 2.370 336 S HA -0.226 4.228 4.470 -0.027 0.000 0.226 336 S C 1.818 176.376 174.600 -0.070 0.000 1.033 336 S CA 1.825 59.959 58.200 -0.110 0.000 1.011 336 S CB -1.087 62.139 63.200 0.043 0.000 0.852 336 S HN 0.142 nan 8.310 nan 0.000 0.457 337 V N 0.166 120.113 119.914 0.055 0.000 2.358 337 V HA -0.092 4.012 4.120 -0.027 0.000 0.246 337 V C 2.170 178.337 176.094 0.122 0.000 1.047 337 V CA 1.763 64.113 62.300 0.084 0.000 1.035 337 V CB -1.039 30.865 31.823 0.134 0.000 0.658 337 V HN 0.723 nan 8.190 nan 0.000 0.452 338 W N 0.137 121.449 121.300 0.020 0.000 2.358 338 W HA -0.168 4.476 4.660 -0.028 0.000 0.303 338 W C 2.261 178.790 176.519 0.016 0.000 1.208 338 W CA 1.572 58.975 57.345 0.096 0.000 1.274 338 W CB -0.184 29.396 29.460 0.199 0.000 1.138 338 W HN 0.110 nan 8.180 nan 0.000 0.515 339 L N 0.944 122.117 121.223 -0.084 0.000 2.079 339 L HA -0.259 4.065 4.340 -0.027 0.000 0.210 339 L C 2.368 179.055 176.870 -0.306 0.000 1.081 339 L CA 1.825 56.436 54.840 -0.382 0.000 0.752 339 L CB -0.599 41.020 42.059 -0.733 0.000 0.896 339 L HN 0.019 nan 8.230 nan 0.000 0.433 340 K N -0.586 119.689 120.400 -0.208 0.000 2.147 340 K HA -0.141 4.163 4.320 -0.027 0.000 0.205 340 K C 2.001 178.484 176.600 -0.195 0.000 1.049 340 K CA 1.692 57.882 56.287 -0.162 0.000 0.936 340 K CB -0.045 32.397 32.500 -0.098 0.000 0.722 340 K HN 0.417 nan 8.250 nan 0.000 0.446 341 S N -0.512 115.049 115.700 -0.232 0.000 2.524 341 S HA -0.002 4.452 4.470 -0.027 0.000 0.216 341 S C 0.261 174.448 174.600 -0.689 0.000 0.987 341 S CA -0.051 57.932 58.200 -0.362 0.000 0.909 341 S CB -0.035 62.985 63.200 -0.300 0.000 0.781 341 S HN 0.265 nan 8.310 nan 0.000 0.521 342 H N 1.852 120.557 119.070 -0.609 0.000 2.379 342 H HA 0.502 5.042 4.556 -0.028 0.000 0.229 342 H C -3.072 171.946 175.328 -0.517 0.000 1.423 342 H CA -1.800 53.828 56.048 -0.700 0.000 1.375 342 H CB 0.301 29.223 29.762 -1.401 0.000 1.592 342 H HN 0.298 nan 8.280 nan 0.000 0.507 343 P HA 0.108 nan 4.420 nan 0.000 0.268 343 P C 0.011 177.247 177.300 -0.106 0.000 1.205 343 P CA -0.112 62.887 63.100 -0.168 0.000 0.771 343 P CB 0.873 32.494 31.700 -0.131 0.000 0.858 344 A N 3.564 126.338 122.820 -0.077 0.000 2.332 344 A HA 0.361 4.665 4.320 -0.027 0.000 0.258 344 A C 0.027 177.591 177.584 -0.033 0.000 1.087 344 A CA -0.208 51.807 52.037 -0.036 0.000 0.802 344 A CB 0.175 19.148 19.000 -0.044 0.000 1.042 344 A HN 0.464 nan 8.150 nan 0.000 0.489 345 K N 0.716 121.109 120.400 -0.013 0.000 2.221 345 K HA 0.600 4.904 4.320 -0.027 0.000 0.258 345 K C 0.006 176.612 176.600 0.009 0.000 0.944 345 K CA -0.435 55.852 56.287 -0.000 0.000 0.823 345 K CB 2.153 34.655 32.500 0.004 0.000 1.113 345 K HN 0.802 nan 8.250 nan 0.000 0.431 346 A N 0.000 122.840 122.820 0.033 0.000 2.254 346 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 346 A CA 0.000 52.069 52.037 0.053 0.000 0.836 346 A CB 0.000 19.070 19.000 0.117 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486