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 1qor_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATRIEFHKHG GPEVLQAVEF TPADPAENEI QVENKAIGIN FIDTYIRSGL DATA SEQUENCE YPPPSLPSGL GTEAAGIVSK VGSGVKHIKA GDRVVYAQSA LGAYSSVHNI DATA SEQUENCE IADKAAILPA AISFEQAAAS FLKGLTVYYL LRKTYEIKPD EQFLFHAAAG DATA SEQUENCE GVGLIACQWA KALGAKLIGT VGTAQKAQSA LKAGAWQVIN YREEDLVERL DATA SEQUENCE KEITGGKKVR VVYDSVGRDT WERSLDCLQR RGLMVSFGNS SGAVTGVNLG DATA SEQUENCE ILNQKGSLYV TRPSLQGYIT TREELTEASN ELFSLIASGV IKVDVAEQQK DATA SEQUENCE YPLKDAQRAH EILESRATQG SSLLIP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 51.830 52.037 -0.345 0.000 0.836 2 A CB 0.000 18.520 19.000 -0.800 0.000 0.831 3 T N 1.395 116.077 114.554 0.213 0.000 2.829 3 T HA 0.764 5.115 4.350 0.003 0.000 0.280 3 T C -0.135 174.794 174.700 0.381 0.000 0.999 3 T CA -0.488 61.788 62.100 0.293 0.000 0.983 3 T CB 1.134 70.087 68.868 0.142 0.000 0.968 3 T HN 0.947 nan 8.240 nan 0.000 0.446 4 R N 1.549 122.204 120.500 0.260 0.000 2.774 4 R HA 0.685 5.027 4.340 0.003 0.000 0.272 4 R C -1.468 174.856 176.300 0.039 0.000 1.000 4 R CA -1.009 55.123 56.100 0.053 0.000 0.906 4 R CB 1.146 31.242 30.300 -0.339 0.000 1.227 4 R HN 0.340 nan 8.270 nan 0.000 0.468 5 I N 1.962 122.563 120.570 0.052 0.000 2.392 5 I HA 0.323 4.495 4.170 0.003 0.000 0.295 5 I C 0.078 176.213 176.117 0.031 0.000 0.985 5 I CA -0.247 61.101 61.300 0.081 0.000 1.221 5 I CB 1.325 39.444 38.000 0.198 0.000 1.366 5 I HN 0.860 nan 8.210 nan 0.000 0.467 6 E N 5.796 126.018 120.200 0.037 0.000 2.413 6 E HA 0.670 5.022 4.350 0.003 0.000 0.277 6 E C -1.767 174.864 176.600 0.051 0.000 0.958 6 E CA -0.749 55.631 56.400 -0.033 0.000 0.779 6 E CB 2.482 32.073 29.700 -0.182 0.000 1.278 6 E HN 0.290 nan 8.360 nan 0.000 0.456 7 F N -0.625 119.182 119.950 -0.239 0.000 2.565 7 F HA 0.566 5.095 4.527 0.003 0.000 0.313 7 F C -0.304 175.285 175.800 -0.351 0.000 1.091 7 F CA -0.965 56.926 58.000 -0.182 0.000 0.915 7 F CB 1.374 40.302 39.000 -0.120 0.000 1.208 7 F HN 0.512 nan 8.300 nan 0.000 0.453 8 H N 0.237 119.259 119.070 -0.079 0.000 2.648 8 H HA 0.289 4.847 4.556 0.003 0.000 0.265 8 H C -0.489 174.765 175.328 -0.123 0.000 0.961 8 H CA 0.278 56.237 56.048 -0.148 0.000 1.185 8 H CB 0.354 30.071 29.762 -0.075 0.000 1.449 8 H HN 0.640 nan 8.280 nan 0.000 0.523 9 K N -0.674 119.771 120.400 0.074 0.000 2.556 9 K HA 0.275 4.597 4.320 0.003 0.000 0.274 9 K C -1.289 175.383 176.600 0.120 0.000 0.966 9 K CA -0.959 55.346 56.287 0.030 0.000 0.865 9 K CB 1.620 34.165 32.500 0.074 0.000 1.444 9 K HN -0.077 nan 8.250 nan 0.000 0.433 10 H N -0.158 119.052 119.070 0.234 0.000 2.707 10 H HA 0.514 5.072 4.556 0.003 0.000 0.359 10 H C 0.523 175.903 175.328 0.086 0.000 1.113 10 H CA 1.191 57.347 56.048 0.180 0.000 1.422 10 H CB 1.565 31.408 29.762 0.135 0.000 1.443 10 H HN 0.945 nan 8.280 nan 0.000 0.591 11 G N 0.211 109.098 108.800 0.145 0.000 2.336 11 G HA2 0.335 4.297 3.960 0.003 0.000 0.286 11 G HA3 0.335 4.297 3.960 0.003 0.000 0.286 11 G C -0.239 174.667 174.900 0.009 0.000 1.269 11 G CA -0.294 44.848 45.100 0.069 0.000 0.873 11 G HN 0.771 nan 8.290 nan 0.000 0.494 12 G N -0.605 108.196 108.800 0.002 0.000 2.535 12 G HA2 0.524 4.486 3.960 0.003 0.000 0.282 12 G HA3 0.524 4.486 3.960 0.003 0.000 0.282 12 G C -1.023 173.858 174.900 -0.032 0.000 1.350 12 G CA -0.295 44.796 45.100 -0.016 0.000 1.039 12 G HN 0.410 nan 8.290 nan 0.000 0.509 13 P HA -0.140 nan 4.420 nan 0.000 0.217 13 P C 1.300 178.563 177.300 -0.062 0.000 1.148 13 P CA 1.563 64.633 63.100 -0.049 0.000 0.834 13 P CB 0.108 31.793 31.700 -0.025 0.000 0.783 14 E N -0.922 119.259 120.200 -0.030 0.000 2.204 14 E HA -0.105 4.246 4.350 0.003 0.000 0.195 14 E C 1.892 178.492 176.600 -0.001 0.000 0.990 14 E CA 0.561 56.952 56.400 -0.016 0.000 0.821 14 E CB -1.472 28.226 29.700 -0.002 0.000 0.750 14 E HN 0.061 nan 8.360 nan 0.000 0.477 15 V N 0.989 120.904 119.914 0.002 0.000 2.594 15 V HA -0.140 3.982 4.120 0.003 0.000 0.253 15 V C 0.917 177.058 176.094 0.078 0.000 1.069 15 V CA 0.925 63.254 62.300 0.049 0.000 1.082 15 V CB -0.394 31.455 31.823 0.043 0.000 0.680 15 V HN 0.234 nan 8.190 nan 0.000 0.469 16 L N 2.045 123.268 121.223 0.000 0.000 2.367 16 L HA 0.314 4.655 4.340 0.003 0.000 0.275 16 L C 0.088 176.981 176.870 0.038 0.000 1.129 16 L CA 0.344 55.191 54.840 0.011 0.000 0.839 16 L CB 0.429 42.419 42.059 -0.114 0.000 1.133 16 L HN 0.370 nan 8.230 nan 0.000 0.453 17 Q N 2.791 122.639 119.800 0.080 0.000 2.379 17 Q HA 0.728 5.069 4.340 0.003 0.000 0.278 17 Q C -1.417 174.627 176.000 0.072 0.000 1.068 17 Q CA -1.022 54.823 55.803 0.071 0.000 0.816 17 Q CB 2.389 31.181 28.738 0.091 0.000 1.387 17 Q HN 0.591 nan 8.270 nan 0.000 0.413 18 A N 1.681 124.535 122.820 0.057 0.000 2.363 18 A HA 0.627 4.949 4.320 0.003 0.000 0.270 18 A C 0.066 177.697 177.584 0.078 0.000 1.121 18 A CA -0.338 51.738 52.037 0.065 0.000 0.800 18 A CB 0.604 19.636 19.000 0.053 0.000 1.052 18 A HN 0.885 nan 8.150 nan 0.000 0.493 19 V N 0.084 120.057 119.914 0.098 0.000 2.841 19 V HA 0.712 4.834 4.120 0.003 0.000 0.310 19 V C -0.654 175.550 176.094 0.183 0.000 1.090 19 V CA -0.969 61.401 62.300 0.116 0.000 0.930 19 V CB 1.593 33.482 31.823 0.110 0.000 1.014 19 V HN 0.801 nan 8.190 nan 0.000 0.425 20 E N 3.022 123.321 120.200 0.164 0.000 2.343 20 E HA 0.767 5.118 4.350 0.003 0.000 0.269 20 E C -0.734 176.030 176.600 0.273 0.000 1.047 20 E CA 0.080 56.589 56.400 0.182 0.000 0.874 20 E CB 1.280 31.027 29.700 0.079 0.000 1.033 20 E HN 0.833 nan 8.360 nan 0.000 0.409 21 F N -1.117 118.847 119.950 0.024 0.000 2.741 21 F HA 0.711 5.240 4.527 0.002 0.000 0.313 21 F C -0.819 174.995 175.800 0.023 0.000 1.153 21 F CA -1.009 57.006 58.000 0.024 0.000 0.931 21 F CB 0.812 39.828 39.000 0.028 0.000 1.335 21 F HN 0.329 nan 8.300 nan 0.000 0.460 22 T N 1.654 116.097 114.554 -0.185 0.000 2.770 22 T HA 0.715 5.067 4.350 0.003 0.000 0.283 22 T C -2.878 171.748 174.700 -0.123 0.000 0.988 22 T CA -2.195 59.748 62.100 -0.261 0.000 0.957 22 T CB 0.187 69.007 68.868 -0.081 0.000 0.930 22 T HN 0.483 nan 8.240 nan 0.000 0.443 23 P HA 0.475 nan 4.420 nan 0.000 0.271 23 P C -0.251 177.092 177.300 0.072 0.000 1.220 23 P CA -0.357 62.778 63.100 0.058 0.000 0.768 23 P CB 0.686 32.373 31.700 -0.022 0.000 0.848 24 A N 3.016 125.908 122.820 0.119 0.000 2.371 24 A HA 0.233 4.555 4.320 0.003 0.000 0.257 24 A C -0.052 177.557 177.584 0.041 0.000 1.089 24 A CA -0.423 51.654 52.037 0.066 0.000 0.794 24 A CB -0.155 18.885 19.000 0.067 0.000 1.029 24 A HN 0.522 nan 8.150 nan 0.000 0.488 25 D N 2.211 122.623 120.400 0.021 0.000 2.399 25 D HA 0.321 4.963 4.640 0.003 0.000 0.241 25 D C -2.027 174.275 176.300 0.003 0.000 1.133 25 D CA 0.044 54.050 54.000 0.009 0.000 0.890 25 D CB 0.348 41.151 40.800 0.004 0.000 1.201 25 D HN 0.373 nan 8.370 nan 0.000 0.432 26 P HA 0.065 nan 4.420 nan 0.000 0.267 26 P C -0.717 176.575 177.300 -0.014 0.000 1.200 26 P CA -0.356 62.733 63.100 -0.019 0.000 0.772 26 P CB 0.674 32.359 31.700 -0.025 0.000 0.855 27 A N 2.507 125.316 122.820 -0.019 0.000 2.281 27 A HA 0.354 4.676 4.320 0.003 0.000 0.271 27 A C 1.958 179.538 177.584 -0.007 0.000 1.196 27 A CA 0.681 52.712 52.037 -0.012 0.000 0.807 27 A CB -1.079 17.912 19.000 -0.014 0.000 1.138 27 A HN 0.565 nan 8.150 nan 0.000 0.506 28 E N 0.182 120.381 120.200 -0.002 0.000 2.077 28 E HA -0.220 4.131 4.350 0.003 0.000 0.193 28 E C 1.103 177.708 176.600 0.008 0.000 0.989 28 E CA 1.716 58.118 56.400 0.003 0.000 0.800 28 E CB -0.905 28.798 29.700 0.005 0.000 0.746 28 E HN 0.808 nan 8.360 nan 0.000 0.452 29 N N 0.652 119.356 118.700 0.006 0.000 2.276 29 N HA 0.090 4.831 4.740 0.003 0.000 0.212 29 N C -0.240 175.276 175.510 0.010 0.000 1.127 29 N CA 0.057 53.117 53.050 0.017 0.000 0.834 29 N CB 0.375 38.872 38.487 0.016 0.000 1.014 29 N HN 0.607 nan 8.380 nan 0.000 0.491 30 E N 0.379 120.574 120.200 -0.010 0.000 2.299 30 E HA 0.603 4.955 4.350 0.003 0.000 0.260 30 E C -0.276 176.301 176.600 -0.038 0.000 0.944 30 E CA -1.066 55.312 56.400 -0.036 0.000 0.815 30 E CB 2.329 31.993 29.700 -0.060 0.000 1.252 30 E HN 0.281 nan 8.360 nan 0.000 0.418 31 I N -1.959 118.571 120.570 -0.067 0.000 2.730 31 I HA 0.445 4.617 4.170 0.003 0.000 0.298 31 I C -0.932 175.138 176.117 -0.077 0.000 1.089 31 I CA -1.015 60.248 61.300 -0.061 0.000 1.041 31 I CB 2.022 39.983 38.000 -0.065 0.000 1.235 31 I HN 0.373 nan 8.210 nan 0.000 0.423 32 Q N 3.833 123.606 119.800 -0.045 0.000 2.271 32 Q HA 0.666 5.008 4.340 0.003 0.000 0.258 32 Q C -1.767 174.230 176.000 -0.005 0.000 0.936 32 Q CA -0.744 55.044 55.803 -0.026 0.000 0.909 32 Q CB 2.174 30.909 28.738 -0.004 0.000 1.253 32 Q HN 0.723 nan 8.270 nan 0.000 0.440 33 V N 2.143 122.072 119.914 0.024 0.000 2.540 33 V HA 0.479 4.601 4.120 0.003 0.000 0.302 33 V C -0.231 175.906 176.094 0.073 0.000 1.035 33 V CA -0.627 61.709 62.300 0.059 0.000 0.873 33 V CB 1.276 33.177 31.823 0.129 0.000 0.992 33 V HN 0.889 nan 8.190 nan 0.000 0.428 34 E N 2.817 123.030 120.200 0.021 0.000 2.052 34 E HA 0.317 4.669 4.350 0.003 0.000 0.283 34 E C -0.037 176.535 176.600 -0.047 0.000 1.071 34 E CA -0.411 55.988 56.400 -0.002 0.000 0.851 34 E CB -0.021 29.659 29.700 -0.033 0.000 1.066 34 E HN 0.860 nan 8.360 nan 0.000 0.396 35 N N 2.037 120.740 118.700 0.005 0.000 2.492 35 N HA 0.085 4.827 4.740 0.003 0.000 0.262 35 N C 0.697 176.119 175.510 -0.147 0.000 1.202 35 N CA -0.466 52.560 53.050 -0.041 0.000 0.926 35 N CB 0.897 39.414 38.487 0.049 0.000 1.078 35 N HN 0.345 nan 8.380 nan 0.000 0.454 36 K N 0.847 121.072 120.400 -0.292 0.000 2.365 36 K HA 0.272 4.594 4.320 0.003 0.000 0.195 36 K C -0.224 176.300 176.600 -0.127 0.000 1.079 36 K CA 0.227 56.336 56.287 -0.297 0.000 0.979 36 K CB 0.752 32.845 32.500 -0.679 0.000 0.929 36 K HN 0.537 nan 8.250 nan 0.000 0.523 37 A N 1.230 123.992 122.820 -0.096 0.000 2.488 37 A HA 0.699 5.021 4.320 0.003 0.000 0.298 37 A C -1.073 176.491 177.584 -0.032 0.000 1.044 37 A CA -0.667 51.359 52.037 -0.020 0.000 0.693 37 A CB 1.131 20.160 19.000 0.049 0.000 1.272 37 A HN 0.070 nan 8.150 nan 0.000 0.402 38 I N 1.701 122.255 120.570 -0.026 0.000 2.530 38 I HA 0.581 4.753 4.170 0.003 0.000 0.297 38 I C 0.876 176.991 176.117 -0.003 0.000 1.011 38 I CA -0.793 60.490 61.300 -0.028 0.000 1.107 38 I CB 2.307 40.272 38.000 -0.058 0.000 1.285 38 I HN 0.751 nan 8.210 nan 0.000 0.436 39 G N 5.584 114.410 108.800 0.043 0.000 2.425 39 G HA2 0.702 4.664 3.960 0.003 0.000 0.302 39 G HA3 0.702 4.664 3.960 0.003 0.000 0.302 39 G C -0.693 174.285 174.900 0.129 0.000 1.159 39 G CA -0.450 44.704 45.100 0.090 0.000 0.865 39 G HN 0.472 nan 8.290 nan 0.000 0.515 40 I N 1.693 122.337 120.570 0.122 0.000 2.433 40 I HA 0.324 4.496 4.170 0.003 0.000 0.292 40 I C -0.773 175.418 176.117 0.124 0.000 1.001 40 I CA -0.840 60.544 61.300 0.140 0.000 1.119 40 I CB 1.929 39.977 38.000 0.081 0.000 1.289 40 I HN 0.327 nan 8.210 nan 0.000 0.438 41 N N 4.694 123.455 118.700 0.102 0.000 2.260 41 N HA 0.258 5.000 4.740 0.003 0.000 0.293 41 N C 0.335 175.814 175.510 -0.052 0.000 1.058 41 N CA -0.580 52.518 53.050 0.080 0.000 0.824 41 N CB 2.245 40.806 38.487 0.123 0.000 1.551 41 N HN 0.467 nan 8.380 nan 0.000 0.475 42 F N 1.375 121.224 119.950 -0.168 0.000 2.192 42 F HA -0.116 4.413 4.527 0.003 0.000 0.301 42 F C 2.275 177.652 175.800 -0.705 0.000 1.079 42 F CA 1.192 58.964 58.000 -0.381 0.000 1.303 42 F CB 0.080 38.897 39.000 -0.306 0.000 1.024 42 F HN 0.613 nan 8.300 nan 0.000 0.494 43 I N -0.025 120.346 120.570 -0.332 0.000 2.423 43 I HA -0.343 3.829 4.170 0.003 0.000 0.254 43 I C 1.688 177.603 176.117 -0.337 0.000 1.151 43 I CA 1.628 62.704 61.300 -0.375 0.000 1.421 43 I CB -0.399 37.674 38.000 0.122 0.000 1.079 43 I HN 0.047 nan 8.210 nan 0.000 0.431 44 D N 0.267 120.497 120.400 -0.283 0.000 2.182 44 D HA -0.200 4.442 4.640 0.003 0.000 0.201 44 D C 2.263 178.372 176.300 -0.318 0.000 0.986 44 D CA 1.943 55.805 54.000 -0.230 0.000 0.847 44 D CB -0.478 40.248 40.800 -0.123 0.000 0.942 44 D HN 0.535 nan 8.370 nan 0.000 0.467 45 T N -1.906 112.290 114.554 -0.597 0.000 2.985 45 T HA -0.134 4.218 4.350 0.003 0.000 0.266 45 T C 1.899 176.416 174.700 -0.305 0.000 1.076 45 T CA 0.450 62.223 62.100 -0.545 0.000 1.135 45 T CB -0.439 67.924 68.868 -0.841 0.000 0.890 45 T HN 0.002 nan 8.240 nan 0.000 0.480 46 Y N 1.452 121.586 120.300 -0.277 0.000 2.242 46 Y HA 0.244 4.796 4.550 0.003 0.000 0.291 46 Y C 2.303 178.093 175.900 -0.184 0.000 1.137 46 Y CA -0.536 57.367 58.100 -0.329 0.000 1.181 46 Y CB -0.865 37.150 38.460 -0.742 0.000 0.989 46 Y HN 0.256 nan 8.280 nan 0.000 0.527 47 I N -0.517 120.081 120.570 0.045 0.000 2.252 47 I HA -0.237 3.934 4.170 0.003 0.000 0.245 47 I C 2.791 178.947 176.117 0.066 0.000 1.102 47 I CA 1.127 62.516 61.300 0.147 0.000 1.385 47 I CB -0.324 37.779 38.000 0.172 0.000 1.064 47 I HN 0.052 nan 8.210 nan 0.000 0.414 48 R N 1.053 121.407 120.500 -0.244 0.000 2.081 48 R HA -0.160 4.181 4.340 0.003 0.000 0.235 48 R C 2.395 178.608 176.300 -0.145 0.000 1.131 48 R CA 2.081 57.815 56.100 -0.610 0.000 0.960 48 R CB -0.322 29.661 30.300 -0.528 0.000 0.856 48 R HN 0.464 nan 8.270 nan 0.000 0.436 49 S N -1.509 114.158 115.700 -0.055 0.000 2.489 49 S HA 0.060 4.532 4.470 0.003 0.000 0.228 49 S C 1.406 175.992 174.600 -0.023 0.000 0.995 49 S CA 0.991 59.191 58.200 0.000 0.000 0.934 49 S CB 0.272 63.460 63.200 -0.020 0.000 0.771 49 S HN 0.583 nan 8.310 nan 0.000 0.522 50 G N 0.602 109.346 108.800 -0.093 0.000 2.195 50 G HA2 -0.252 3.710 3.960 0.003 0.000 0.224 50 G HA3 -0.252 3.710 3.960 0.003 0.000 0.224 50 G C 0.513 175.290 174.900 -0.205 0.000 0.990 50 G CA 0.287 45.065 45.100 -0.537 0.000 0.639 50 G HN 0.579 nan 8.290 nan 0.000 0.514 51 L N -0.061 121.123 121.223 -0.066 0.000 2.042 51 L HA 0.195 4.536 4.340 0.003 0.000 0.210 51 L C 0.870 177.859 176.870 0.198 0.000 1.076 51 L CA 1.651 56.482 54.840 -0.014 0.000 0.749 51 L CB -0.270 41.711 42.059 -0.130 0.000 0.893 51 L HN 0.274 nan 8.230 nan 0.000 0.432 52 Y N 1.494 121.804 120.300 0.017 0.000 2.854 52 Y HA 0.411 4.963 4.550 0.004 0.000 0.330 52 Y C -2.130 173.812 175.900 0.070 0.000 1.037 52 Y CA -4.222 53.907 58.100 0.048 0.000 1.263 52 Y CB -0.674 37.858 38.460 0.120 0.000 1.120 52 Y HN 0.159 nan 8.280 nan 0.000 0.532 53 P HA 0.109 nan 4.420 nan 0.000 0.271 53 P C -2.388 175.036 177.300 0.206 0.000 1.220 53 P CA -0.911 62.292 63.100 0.170 0.000 0.768 53 P CB 1.182 32.926 31.700 0.074 0.000 0.848 54 P HA 0.246 nan 4.420 nan 0.000 0.275 54 P C -1.838 175.515 177.300 0.088 0.000 1.266 54 P CA -1.471 61.727 63.100 0.162 0.000 0.793 54 P CB -0.627 31.165 31.700 0.153 0.000 1.074 55 P HA -0.094 nan 4.420 nan 0.000 0.216 55 P C 0.207 177.509 177.300 0.002 0.000 1.153 55 P CA 1.503 64.615 63.100 0.019 0.000 0.858 55 P CB -0.038 31.665 31.700 0.006 0.000 0.789 56 S N -3.350 112.331 115.700 -0.030 0.000 2.615 56 S HA 0.504 4.976 4.470 0.003 0.000 0.268 56 S C -1.374 173.132 174.600 -0.156 0.000 1.146 56 S CA -1.079 57.084 58.200 -0.063 0.000 0.818 56 S CB 0.722 63.888 63.200 -0.057 0.000 1.111 56 S HN -0.127 nan 8.310 nan 0.000 0.465 57 L N 1.288 122.402 121.223 -0.181 0.000 2.334 57 L HA 0.639 4.981 4.340 0.003 0.000 0.273 57 L C -2.247 174.483 176.870 -0.234 0.000 1.013 57 L CA -2.086 52.569 54.840 -0.309 0.000 0.816 57 L CB 1.209 43.093 42.059 -0.292 0.000 1.278 57 L HN 0.568 nan 8.230 nan 0.000 0.431 58 P HA 0.226 nan 4.420 nan 0.000 0.272 58 P C -1.017 175.944 177.300 -0.564 0.000 1.240 58 P CA -0.377 62.365 63.100 -0.596 0.000 0.791 58 P CB 0.989 32.266 31.700 -0.705 0.000 0.978 59 S N -0.734 114.486 115.700 -0.800 0.000 2.569 59 S HA 0.720 5.192 4.470 0.003 0.000 0.280 59 S C -0.061 174.273 174.600 -0.443 0.000 1.111 59 S CA -0.472 57.368 58.200 -0.600 0.000 0.887 59 S CB 1.021 63.818 63.200 -0.671 0.000 1.095 59 S HN 0.571 nan 8.310 nan 0.000 0.476 60 G N 1.566 110.238 108.800 -0.214 0.000 2.525 60 G HA2 0.675 4.637 3.960 0.003 0.000 0.287 60 G HA3 0.675 4.637 3.960 0.003 0.000 0.287 60 G C -1.159 173.724 174.900 -0.028 0.000 1.350 60 G CA -0.555 44.471 45.100 -0.123 0.000 1.039 60 G HN 0.747 nan 8.290 nan 0.000 0.513 61 L N -1.298 119.837 121.223 -0.146 0.000 2.469 61 L HA 0.639 4.980 4.340 0.003 0.000 0.256 61 L C 0.309 176.882 176.870 -0.495 0.000 1.006 61 L CA -0.082 54.552 54.840 -0.343 0.000 0.832 61 L CB 2.108 43.742 42.059 -0.708 0.000 1.421 61 L HN 1.278 nan 8.230 nan 0.000 0.410 62 G N 0.380 108.934 108.800 -0.410 0.000 2.767 62 G HA2 -0.138 3.823 3.960 0.003 0.000 0.686 62 G HA3 -0.138 3.823 3.960 0.003 0.000 0.686 62 G C 0.009 174.971 174.900 0.103 0.000 1.213 62 G CA 0.001 45.042 45.100 -0.098 0.000 0.803 62 G HN 0.952 nan 8.290 nan 0.000 0.603 63 T N -2.394 112.280 114.554 0.199 0.000 3.144 63 T HA 0.540 4.892 4.350 0.003 0.000 0.290 63 T C 0.286 175.199 174.700 0.355 0.000 0.966 63 T CA 0.858 63.134 62.100 0.294 0.000 0.907 63 T CB 0.666 69.688 68.868 0.256 0.000 1.152 63 T HN 0.941 nan 8.240 nan 0.000 0.532 64 E N 0.602 120.942 120.200 0.232 0.000 2.234 64 E HA 0.695 5.046 4.350 0.003 0.000 0.266 64 E C -1.341 175.168 176.600 -0.152 0.000 0.877 64 E CA -0.839 55.601 56.400 0.066 0.000 0.758 64 E CB 1.877 31.670 29.700 0.154 0.000 1.170 64 E HN 0.459 nan 8.360 nan 0.000 0.415 65 A N 2.290 124.734 122.820 -0.627 0.000 2.544 65 A HA 0.788 5.109 4.320 0.003 0.000 0.291 65 A C -1.813 175.402 177.584 -0.615 0.000 1.055 65 A CA -0.160 51.575 52.037 -0.503 0.000 0.651 65 A CB 1.229 20.053 19.000 -0.293 0.000 1.296 65 A HN 0.721 nan 8.150 nan 0.000 0.431 66 A N -0.485 122.194 122.820 -0.236 0.000 2.449 66 A HA 1.003 5.325 4.320 0.003 0.000 0.302 66 A C 0.100 177.574 177.584 -0.182 0.000 1.048 66 A CA 0.191 52.186 52.037 -0.070 0.000 0.708 66 A CB 1.463 20.543 19.000 0.134 0.000 1.274 66 A HN 2.672 nan 8.150 nan 0.000 0.410 67 G N -0.057 108.632 108.800 -0.185 0.000 2.500 67 G HA2 0.532 4.494 3.960 0.003 0.000 0.299 67 G HA3 0.532 4.494 3.960 0.003 0.000 0.299 67 G C -1.664 173.098 174.900 -0.230 0.000 1.242 67 G CA -0.523 44.254 45.100 -0.540 0.000 0.859 67 G HN 0.756 nan 8.290 nan 0.000 0.481 68 I N 0.688 121.154 120.570 -0.174 0.000 2.441 68 I HA 0.405 4.577 4.170 0.003 0.000 0.295 68 I C 0.004 176.126 176.117 0.009 0.000 0.994 68 I CA -1.029 60.269 61.300 -0.003 0.000 1.144 68 I CB 2.208 40.212 38.000 0.006 0.000 1.314 68 I HN 0.165 nan 8.210 nan 0.000 0.445 69 V N 5.335 125.265 119.914 0.027 0.000 2.479 69 V HA 0.031 4.153 4.120 0.003 0.000 0.281 69 V C 1.114 177.211 176.094 0.005 0.000 1.031 69 V CA 0.339 62.645 62.300 0.011 0.000 1.038 69 V CB 0.853 32.677 31.823 0.001 0.000 0.981 69 V HN 1.025 nan 8.190 nan 0.000 0.478 70 S N 3.821 119.521 115.700 0.001 0.000 2.460 70 S HA 0.141 4.613 4.470 0.003 0.000 0.226 70 S C 0.516 175.113 174.600 -0.004 0.000 1.057 70 S CA -0.085 58.114 58.200 -0.001 0.000 0.948 70 S CB 0.108 63.307 63.200 -0.002 0.000 0.822 70 S HN 0.822 nan 8.310 nan 0.000 0.512 71 K N 0.641 121.037 120.400 -0.006 0.000 2.565 71 K HA 0.651 4.973 4.320 0.003 0.000 0.251 71 K C -1.643 174.949 176.600 -0.012 0.000 0.956 71 K CA -0.838 55.444 56.287 -0.008 0.000 0.809 71 K CB 2.041 34.538 32.500 -0.006 0.000 1.267 71 K HN -0.003 nan 8.250 nan 0.000 0.438 72 V N 1.801 121.708 119.914 -0.011 0.000 2.644 72 V HA 0.485 4.607 4.120 0.003 0.000 0.295 72 V C 0.788 176.878 176.094 -0.006 0.000 1.053 72 V CA -0.242 62.050 62.300 -0.013 0.000 0.987 72 V CB 1.642 33.459 31.823 -0.010 0.000 1.006 72 V HN 0.923 nan 8.190 nan 0.000 0.472 73 G N 1.771 110.568 108.800 -0.005 0.000 2.448 73 G HA2 0.449 4.411 3.960 0.003 0.000 0.285 73 G HA3 0.449 4.411 3.960 0.003 0.000 0.285 73 G C 0.085 174.990 174.900 0.009 0.000 1.176 73 G CA -0.283 44.818 45.100 0.000 0.000 0.852 73 G HN 0.912 nan 8.290 nan 0.000 0.530 74 S N 0.119 115.824 115.700 0.008 0.000 2.498 74 S HA 0.499 4.970 4.470 0.003 0.000 0.281 74 S C 1.265 175.875 174.600 0.016 0.000 1.265 74 S CA 0.258 58.465 58.200 0.012 0.000 1.071 74 S CB 1.065 64.270 63.200 0.009 0.000 0.894 74 S HN 2.178 nan 8.310 nan 0.000 0.491 75 G N 1.815 110.628 108.800 0.023 0.000 2.481 75 G HA2 -0.215 3.746 3.960 0.003 0.000 0.200 75 G HA3 -0.215 3.746 3.960 0.003 0.000 0.200 75 G C -0.065 174.862 174.900 0.045 0.000 1.012 75 G CA -0.285 44.831 45.100 0.027 0.000 0.676 75 G HN 1.029 nan 8.290 nan 0.000 0.488 76 V N 2.290 122.234 119.914 0.049 0.000 2.415 76 V HA 0.549 4.671 4.120 0.003 0.000 0.267 76 V C 1.354 177.501 176.094 0.088 0.000 1.042 76 V CA 1.814 64.163 62.300 0.081 0.000 1.000 76 V CB 0.636 32.489 31.823 0.049 0.000 1.015 76 V HN 0.815 nan 8.190 nan 0.000 0.478 77 K N 3.369 123.855 120.400 0.145 0.000 2.391 77 K HA 0.074 4.396 4.320 0.003 0.000 0.197 77 K C 1.522 178.225 176.600 0.171 0.000 1.087 77 K CA 0.629 56.988 56.287 0.120 0.000 1.012 77 K CB -0.108 32.441 32.500 0.083 0.000 0.925 77 K HN 0.935 nan 8.250 nan 0.000 0.547 78 H N -0.434 118.649 119.070 0.022 0.000 2.562 78 H HA 0.269 4.826 4.556 0.003 0.000 0.267 78 H C 0.262 175.608 175.328 0.030 0.000 0.959 78 H CA -0.191 55.873 56.048 0.028 0.000 1.204 78 H CB 0.021 29.803 29.762 0.034 0.000 1.430 78 H HN 0.232 nan 8.280 nan 0.000 0.545 79 I N 1.874 122.288 120.570 -0.260 0.000 2.441 79 I HA 0.516 4.688 4.170 0.003 0.000 0.295 79 I C 0.557 176.624 176.117 -0.082 0.000 0.994 79 I CA -0.969 60.199 61.300 -0.220 0.000 1.144 79 I CB 1.175 39.008 38.000 -0.279 0.000 1.314 79 I HN 0.270 nan 8.210 nan 0.000 0.445 80 K N 3.195 123.567 120.400 -0.048 0.000 2.295 80 K HA 0.932 5.254 4.320 0.003 0.000 0.239 80 K C -0.130 176.461 176.600 -0.015 0.000 0.991 80 K CA -0.452 55.823 56.287 -0.020 0.000 0.845 80 K CB 1.375 33.871 32.500 -0.006 0.000 1.197 80 K HN 0.857 nan 8.250 nan 0.000 0.441 81 A N -0.447 122.369 122.820 -0.007 0.000 2.462 81 A HA 0.534 4.856 4.320 0.003 0.000 0.243 81 A C 1.628 179.215 177.584 0.005 0.000 1.076 81 A CA 1.184 53.220 52.037 -0.002 0.000 0.773 81 A CB -0.727 18.273 19.000 -0.001 0.000 1.010 81 A HN 2.496 nan 8.150 nan 0.000 0.493 82 G N 1.502 110.309 108.800 0.012 0.000 2.241 82 G HA2 -0.196 3.765 3.960 0.003 0.000 0.244 82 G HA3 -0.196 3.765 3.960 0.003 0.000 0.244 82 G C 0.030 174.950 174.900 0.033 0.000 0.998 82 G CA 0.325 45.438 45.100 0.022 0.000 0.621 82 G HN 0.828 nan 8.290 nan 0.000 0.519 83 D N 1.529 121.942 120.400 0.023 0.000 2.414 83 D HA 0.412 5.054 4.640 0.003 0.000 0.242 83 D C 1.197 177.537 176.300 0.068 0.000 1.129 83 D CA 0.027 54.043 54.000 0.026 0.000 0.885 83 D CB 0.427 41.227 40.800 -0.000 0.000 1.198 83 D HN 0.689 nan 8.370 nan 0.000 0.437 84 R N 0.414 120.963 120.500 0.081 0.000 2.297 84 R HA 0.592 4.934 4.340 0.003 0.000 0.308 84 R C -0.290 176.085 176.300 0.124 0.000 1.029 84 R CA -0.847 55.364 56.100 0.186 0.000 0.929 84 R CB 0.697 31.101 30.300 0.173 0.000 1.046 84 R HN 0.208 nan 8.270 nan 0.000 0.461 85 V N -0.855 119.167 119.914 0.180 0.000 3.130 85 V HA 0.794 4.916 4.120 0.003 0.000 0.310 85 V C -0.344 175.822 176.094 0.120 0.000 1.158 85 V CA -0.980 61.390 62.300 0.117 0.000 1.029 85 V CB 2.116 34.014 31.823 0.125 0.000 1.057 85 V HN 0.621 nan 8.190 nan 0.000 0.436 86 V N 0.537 120.450 119.914 -0.001 0.000 3.040 86 V HA 0.886 5.008 4.120 0.003 0.000 0.312 86 V C -0.938 175.119 176.094 -0.063 0.000 1.115 86 V CA -0.741 61.449 62.300 -0.184 0.000 0.998 86 V CB 1.331 32.763 31.823 -0.652 0.000 1.042 86 V HN 1.554 nan 8.190 nan 0.000 0.433 87 Y N -0.392 119.908 120.300 -0.000 0.000 2.581 87 Y HA 0.923 5.475 4.550 0.003 0.000 0.337 87 Y C 0.116 176.321 175.900 0.509 0.000 1.108 87 Y CA -0.526 57.745 58.100 0.285 0.000 1.033 87 Y CB 1.603 40.190 38.460 0.212 0.000 1.318 87 Y HN 0.769 nan 8.280 nan 0.000 0.459 88 A N 0.579 123.820 122.820 0.701 0.000 2.427 88 A HA 0.262 4.584 4.320 0.003 0.000 0.225 88 A C 0.336 178.137 177.584 0.361 0.000 1.257 88 A CA -0.038 52.269 52.037 0.450 0.000 0.985 88 A CB 0.205 19.364 19.000 0.265 0.000 1.136 88 A HN 0.769 nan 8.150 nan 0.000 0.538 89 Q N 1.014 121.047 119.800 0.388 0.000 2.182 89 Q HA 0.229 4.571 4.340 0.003 0.000 0.305 89 Q C 0.216 176.370 176.000 0.257 0.000 0.880 89 Q CA 0.005 55.975 55.803 0.278 0.000 1.131 89 Q CB 0.948 29.811 28.738 0.208 0.000 1.237 89 Q HN 0.567 nan 8.270 nan 0.000 0.447 90 S N -0.364 115.540 115.700 0.340 0.000 2.617 90 S HA 0.598 5.069 4.470 0.003 0.000 0.259 90 S C 0.601 175.332 174.600 0.219 0.000 1.301 90 S CA -0.499 57.842 58.200 0.234 0.000 0.984 90 S CB 1.006 64.396 63.200 0.317 0.000 0.954 90 S HN 0.322 nan 8.310 nan 0.000 0.572 91 A N 0.873 123.793 122.820 0.167 0.000 2.366 91 A HA 0.474 4.795 4.320 0.003 0.000 0.249 91 A C 0.152 177.884 177.584 0.247 0.000 1.084 91 A CA -0.631 51.499 52.037 0.156 0.000 0.794 91 A CB -0.424 18.625 19.000 0.082 0.000 1.034 91 A HN 0.798 nan 8.150 nan 0.000 0.491 92 L N 1.191 122.507 121.223 0.155 0.000 2.640 92 L HA 0.311 4.653 4.340 0.003 0.000 0.280 92 L C 1.353 178.268 176.870 0.074 0.000 1.229 92 L CA 2.234 57.136 54.840 0.103 0.000 0.919 92 L CB 0.054 42.151 42.059 0.063 0.000 1.168 92 L HN 1.192 nan 8.230 nan 0.000 0.496 93 G N 2.119 110.878 108.800 -0.067 0.000 2.834 93 G HA2 -0.063 3.899 3.960 0.003 0.000 0.217 93 G HA3 -0.063 3.899 3.960 0.003 0.000 0.217 93 G C 0.848 175.381 174.900 -0.612 0.000 0.974 93 G CA 0.264 45.189 45.100 -0.291 0.000 0.826 93 G HN 0.905 nan 8.290 nan 0.000 0.584 94 A N -0.124 122.499 122.820 -0.329 0.000 2.070 94 A HA 0.185 4.507 4.320 0.003 0.000 0.220 94 A C 1.068 178.717 177.584 0.108 0.000 1.159 94 A CA 0.911 52.893 52.037 -0.091 0.000 0.656 94 A CB -0.466 18.683 19.000 0.249 0.000 0.800 94 A HN 0.549 nan 8.150 nan 0.000 0.453 95 Y N 1.897 122.140 120.300 -0.096 0.000 2.525 95 Y HA 0.311 4.863 4.550 0.003 0.000 0.337 95 Y C 0.818 176.683 175.900 -0.059 0.000 1.248 95 Y CA -0.100 57.971 58.100 -0.049 0.000 1.882 95 Y CB -0.984 37.451 38.460 -0.041 0.000 1.811 95 Y HN 0.385 nan 8.280 nan 0.000 0.434 96 S N -2.127 113.634 115.700 0.102 0.000 2.578 96 S HA 0.265 4.737 4.470 0.003 0.000 0.272 96 S C 0.566 175.252 174.600 0.144 0.000 1.145 96 S CA -0.389 57.884 58.200 0.123 0.000 0.835 96 S CB 0.879 64.128 63.200 0.082 0.000 1.104 96 S HN 0.213 nan 8.310 nan 0.000 0.458 97 S N 0.066 115.874 115.700 0.181 0.000 2.461 97 S HA 0.280 4.752 4.470 0.003 0.000 0.228 97 S C 0.488 175.166 174.600 0.130 0.000 1.005 97 S CA 0.514 58.785 58.200 0.117 0.000 0.942 97 S CB -0.335 62.915 63.200 0.083 0.000 0.776 97 S HN 1.002 nan 8.310 nan 0.000 0.514 98 V N 1.703 121.752 119.914 0.224 0.000 2.733 98 V HA 0.594 4.716 4.120 0.003 0.000 0.306 98 V C -1.280 175.035 176.094 0.368 0.000 1.084 98 V CA -0.724 61.710 62.300 0.223 0.000 0.905 98 V CB 1.845 33.748 31.823 0.133 0.000 1.010 98 V HN 0.519 nan 8.190 nan 0.000 0.424 99 H N 3.166 122.330 119.070 0.158 0.000 2.930 99 H HA 0.594 5.152 4.556 0.003 0.000 0.371 99 H C -0.948 174.400 175.328 0.034 0.000 1.169 99 H CA -0.740 55.383 56.048 0.125 0.000 1.157 99 H CB 1.925 31.775 29.762 0.147 0.000 1.789 99 H HN 0.589 nan 8.280 nan 0.000 0.547 100 N N 3.088 121.595 118.700 -0.321 0.000 2.421 100 N HA 0.385 5.127 4.740 0.003 0.000 0.285 100 N C -0.917 174.271 175.510 -0.538 0.000 1.027 100 N CA -0.303 52.563 53.050 -0.306 0.000 0.918 100 N CB 1.422 39.810 38.487 -0.164 0.000 1.152 100 N HN 0.392 nan 8.380 nan 0.000 0.485 101 I N 1.483 121.827 120.570 -0.376 0.000 2.647 101 I HA 0.377 4.548 4.170 0.003 0.000 0.295 101 I C 0.278 176.283 176.117 -0.186 0.000 1.078 101 I CA -0.534 60.548 61.300 -0.363 0.000 1.048 101 I CB 2.007 39.666 38.000 -0.568 0.000 1.239 101 I HN 0.340 nan 8.210 nan 0.000 0.421 102 I N 4.840 125.341 120.570 -0.115 0.000 2.578 102 I HA -0.012 4.160 4.170 0.003 0.000 0.286 102 I C 1.662 177.779 176.117 0.000 0.000 1.126 102 I CA 0.158 61.435 61.300 -0.039 0.000 1.380 102 I CB 0.889 38.885 38.000 -0.007 0.000 1.408 102 I HN 0.894 nan 8.210 nan 0.000 0.532 103 A N 4.963 127.798 122.820 0.026 0.000 2.054 103 A HA -0.258 4.064 4.320 0.003 0.000 0.223 103 A C 1.788 179.501 177.584 0.216 0.000 1.169 103 A CA 1.922 54.013 52.037 0.091 0.000 0.655 103 A CB -0.419 18.657 19.000 0.127 0.000 0.812 103 A HN 0.756 nan 8.150 nan 0.000 0.462 104 D N -0.740 119.764 120.400 0.174 0.000 2.312 104 D HA -0.042 4.600 4.640 0.003 0.000 0.211 104 D C 1.624 178.027 176.300 0.172 0.000 0.964 104 D CA 0.771 54.870 54.000 0.164 0.000 0.877 104 D CB 0.020 40.865 40.800 0.075 0.000 0.924 104 D HN 0.273 nan 8.370 nan 0.000 0.515 105 K N 0.172 120.665 120.400 0.155 0.000 2.400 105 K HA 0.222 4.544 4.320 0.003 0.000 0.194 105 K C 0.583 177.343 176.600 0.266 0.000 1.033 105 K CA -0.009 56.393 56.287 0.191 0.000 1.021 105 K CB 0.298 32.889 32.500 0.153 0.000 0.808 105 K HN 0.004 nan 8.250 nan 0.000 0.505 106 A N 1.022 123.972 122.820 0.217 0.000 2.303 106 A HA 0.714 5.036 4.320 0.003 0.000 0.317 106 A C -0.560 177.157 177.584 0.223 0.000 1.149 106 A CA -0.433 51.739 52.037 0.223 0.000 0.822 106 A CB 0.900 19.968 19.000 0.112 0.000 1.131 106 A HN 0.157 nan 8.150 nan 0.000 0.493 107 A N 1.881 124.817 122.820 0.193 0.000 2.365 107 A HA 0.651 4.973 4.320 0.003 0.000 0.318 107 A C -0.284 177.385 177.584 0.141 0.000 1.091 107 A CA -0.621 51.544 52.037 0.214 0.000 0.763 107 A CB 0.529 19.722 19.000 0.321 0.000 1.248 107 A HN 0.663 nan 8.150 nan 0.000 0.442 108 I N 1.831 122.482 120.570 0.135 0.000 2.648 108 I HA 0.047 4.219 4.170 0.003 0.000 0.284 108 I C -0.043 176.065 176.117 -0.015 0.000 1.153 108 I CA -0.101 61.230 61.300 0.052 0.000 1.426 108 I CB 0.670 38.696 38.000 0.044 0.000 1.381 108 I HN 0.559 nan 8.210 nan 0.000 0.571 109 L N 10.234 131.372 121.223 -0.143 0.000 2.262 109 L HA 0.491 4.833 4.340 0.003 0.000 0.288 109 L C -2.084 174.561 176.870 -0.375 0.000 1.035 109 L CA -1.689 52.912 54.840 -0.398 0.000 0.820 109 L CB 0.741 42.631 42.059 -0.283 0.000 1.204 109 L HN 0.342 nan 8.230 nan 0.000 0.424 110 P HA 0.012 nan 4.420 nan 0.000 0.267 110 P C 0.333 177.465 177.300 -0.281 0.000 1.200 110 P CA 0.078 63.004 63.100 -0.290 0.000 0.772 110 P CB 0.804 32.349 31.700 -0.259 0.000 0.855 111 A N 3.540 126.239 122.820 -0.201 0.000 1.948 111 A HA -0.193 4.128 4.320 0.003 0.000 0.220 111 A C 2.198 179.661 177.584 -0.200 0.000 1.177 111 A CA 2.232 54.151 52.037 -0.196 0.000 0.636 111 A CB -1.543 17.378 19.000 -0.133 0.000 0.815 111 A HN 0.609 nan 8.150 nan 0.000 0.449 112 A N -1.057 121.662 122.820 -0.169 0.000 2.216 112 A HA 0.250 4.572 4.320 0.003 0.000 0.214 112 A C 0.850 178.331 177.584 -0.170 0.000 1.160 112 A CA 0.468 52.418 52.037 -0.144 0.000 0.725 112 A CB -0.433 18.503 19.000 -0.106 0.000 0.784 112 A HN 0.470 nan 8.150 nan 0.000 0.472 113 I N 1.310 121.738 120.570 -0.238 0.000 2.339 113 I HA 0.180 4.352 4.170 0.003 0.000 0.290 113 I C 0.559 176.498 176.117 -0.296 0.000 0.994 113 I CA -0.535 60.621 61.300 -0.240 0.000 1.191 113 I CB 1.749 39.575 38.000 -0.290 0.000 1.343 113 I HN 0.247 nan 8.210 nan 0.000 0.458 114 S N 4.847 120.413 115.700 -0.224 0.000 2.593 114 S HA 0.245 4.717 4.470 0.003 0.000 0.269 114 S C 0.917 175.392 174.600 -0.207 0.000 1.334 114 S CA -0.292 57.752 58.200 -0.259 0.000 1.015 114 S CB 0.700 63.824 63.200 -0.125 0.000 0.912 114 S HN 0.425 nan 8.310 nan 0.000 0.541 115 F N 0.768 120.687 119.950 -0.052 0.000 2.126 115 F HA -0.003 4.525 4.527 0.003 0.000 0.299 115 F C 2.574 178.357 175.800 -0.029 0.000 1.096 115 F CA 1.618 59.590 58.000 -0.047 0.000 1.255 115 F CB -0.934 38.045 39.000 -0.035 0.000 0.997 115 F HN 0.714 nan 8.300 nan 0.000 0.479 116 E N -0.255 120.039 120.200 0.156 0.000 2.077 116 E HA -0.247 4.104 4.350 0.003 0.000 0.193 116 E C 2.201 178.844 176.600 0.071 0.000 0.989 116 E CA 1.282 57.737 56.400 0.092 0.000 0.800 116 E CB -0.264 29.472 29.700 0.060 0.000 0.746 116 E HN 0.542 nan 8.360 nan 0.000 0.452 117 Q N 0.056 119.883 119.800 0.046 0.000 2.084 117 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 117 Q C 2.223 178.274 176.000 0.085 0.000 0.978 117 Q CA 1.368 57.199 55.803 0.046 0.000 0.844 117 Q CB -0.153 28.589 28.738 0.008 0.000 0.898 117 Q HN 0.228 nan 8.270 nan 0.000 0.426 118 A N 0.979 123.845 122.820 0.077 0.000 1.877 118 A HA -0.109 4.212 4.320 0.003 0.000 0.216 118 A C 2.216 179.890 177.584 0.151 0.000 1.186 118 A CA 1.651 53.759 52.037 0.118 0.000 0.620 118 A CB -0.755 18.272 19.000 0.045 0.000 0.822 118 A HN 0.401 nan 8.150 nan 0.000 0.443 119 A N -0.798 122.089 122.820 0.112 0.000 2.168 119 A HA 0.385 4.707 4.320 0.003 0.000 0.215 119 A C 2.183 179.841 177.584 0.122 0.000 1.152 119 A CA 1.422 53.517 52.037 0.097 0.000 0.716 119 A CB -0.578 18.453 19.000 0.050 0.000 0.794 119 A HN 0.926 nan 8.150 nan 0.000 0.465 120 A N -0.172 122.722 122.820 0.123 0.000 2.021 120 A HA 0.134 4.456 4.320 0.003 0.000 0.216 120 A C 2.026 179.699 177.584 0.148 0.000 1.163 120 A CA 1.678 53.786 52.037 0.119 0.000 0.676 120 A CB -0.239 18.817 19.000 0.094 0.000 0.818 120 A HN 0.965 nan 8.150 nan 0.000 0.453 121 S N -3.000 112.813 115.700 0.188 0.000 2.733 121 S HA 0.235 4.707 4.470 0.003 0.000 0.247 121 S C 1.118 175.890 174.600 0.288 0.000 1.043 121 S CA -0.074 58.254 58.200 0.213 0.000 1.066 121 S CB -0.478 62.838 63.200 0.192 0.000 1.045 121 S HN 0.215 nan 8.310 nan 0.000 0.586 122 F N 2.675 122.710 119.950 0.142 0.000 2.022 122 F HA 0.230 4.759 4.527 0.003 0.000 0.293 122 F C 1.937 177.822 175.800 0.141 0.000 1.142 122 F CA 1.388 59.476 58.000 0.146 0.000 1.177 122 F CB -0.643 38.450 39.000 0.154 0.000 0.982 122 F HN 0.259 nan 8.300 nan 0.000 0.473 123 L N 0.285 121.605 121.223 0.161 0.000 2.012 123 L HA -0.288 4.054 4.340 0.003 0.000 0.210 123 L C 2.343 179.265 176.870 0.086 0.000 1.073 123 L CA 1.864 56.751 54.840 0.080 0.000 0.748 123 L CB -0.482 41.678 42.059 0.168 0.000 0.891 123 L HN 0.144 nan 8.230 nan 0.000 0.431 124 K N -0.574 119.907 120.400 0.135 0.000 2.097 124 K HA -0.090 4.232 4.320 0.003 0.000 0.205 124 K C 1.955 178.624 176.600 0.115 0.000 1.050 124 K CA 1.176 57.545 56.287 0.138 0.000 0.938 124 K CB -0.485 32.110 32.500 0.158 0.000 0.718 124 K HN 0.526 nan 8.250 nan 0.000 0.442 125 G N 1.204 110.086 108.800 0.136 0.000 2.403 125 G HA2 -0.175 3.787 3.960 0.003 0.000 0.216 125 G HA3 -0.175 3.787 3.960 0.003 0.000 0.216 125 G C 1.468 176.464 174.900 0.159 0.000 1.154 125 G CA 0.316 45.542 45.100 0.209 0.000 0.784 125 G HN 0.065 nan 8.290 nan 0.000 0.538 126 L N 0.553 121.775 121.223 -0.002 0.000 2.083 126 L HA -0.093 4.249 4.340 0.003 0.000 0.209 126 L C 3.169 180.084 176.870 0.075 0.000 1.083 126 L CA 1.502 56.327 54.840 -0.025 0.000 0.752 126 L CB -0.755 41.180 42.059 -0.206 0.000 0.899 126 L HN 0.184 nan 8.230 nan 0.000 0.433 127 T N -0.480 114.080 114.554 0.010 0.000 2.674 127 T HA -0.165 4.186 4.350 0.003 0.000 0.265 127 T C 2.004 176.386 174.700 -0.529 0.000 1.039 127 T CA 1.408 63.385 62.100 -0.204 0.000 1.150 127 T CB -0.270 68.566 68.868 -0.053 0.000 0.864 127 T HN 0.050 nan 8.240 nan 0.000 0.427 128 V N 0.671 120.398 119.914 -0.311 0.000 2.392 128 V HA -0.192 3.930 4.120 0.003 0.000 0.249 128 V C 2.019 177.674 176.094 -0.731 0.000 1.059 128 V CA 1.715 63.739 62.300 -0.460 0.000 1.051 128 V CB -0.764 30.931 31.823 -0.214 0.000 0.658 128 V HN 0.521 nan 8.190 nan 0.000 0.455 129 Y N 1.250 121.111 120.300 -0.733 0.000 2.070 129 Y HA -0.353 4.198 4.550 0.003 0.000 0.280 129 Y C 2.574 178.191 175.900 -0.472 0.000 1.148 129 Y CA 2.330 59.956 58.100 -0.790 0.000 1.125 129 Y CB -0.790 37.492 38.460 -0.296 0.000 0.975 129 Y HN 0.496 nan 8.280 nan 0.000 0.492 130 Y N -0.626 119.455 120.300 -0.365 0.000 2.293 130 Y HA -0.113 4.439 4.550 0.003 0.000 0.291 130 Y C 1.839 177.404 175.900 -0.559 0.000 1.137 130 Y CA 1.374 59.195 58.100 -0.464 0.000 1.202 130 Y CB -1.200 37.062 38.460 -0.331 0.000 0.990 130 Y HN 0.180 nan 8.280 nan 0.000 0.537 131 L N 0.076 120.728 121.223 -0.951 0.000 2.056 131 L HA -0.143 4.199 4.340 0.003 0.000 0.207 131 L C 2.276 178.879 176.870 -0.445 0.000 1.078 131 L CA 1.172 55.577 54.840 -0.725 0.000 0.749 131 L CB -0.379 41.092 42.059 -0.981 0.000 0.901 131 L HN 0.320 nan 8.230 nan 0.000 0.433 132 L N -1.346 119.504 121.223 -0.622 0.000 2.477 132 L HA 0.049 4.391 4.340 0.003 0.000 0.220 132 L C 2.285 178.905 176.870 -0.417 0.000 1.106 132 L CA 0.134 54.662 54.840 -0.520 0.000 0.851 132 L CB -0.175 41.471 42.059 -0.688 0.000 0.994 132 L HN 0.236 nan 8.230 nan 0.000 0.462 133 R N -0.367 119.825 120.500 -0.513 0.000 2.257 133 R HA 0.140 4.482 4.340 0.003 0.000 0.195 133 R C 1.600 177.723 176.300 -0.295 0.000 0.921 133 R CA 0.323 56.145 56.100 -0.464 0.000 1.069 133 R CB 0.370 30.193 30.300 -0.795 0.000 1.115 133 R HN 0.161 nan 8.270 nan 0.000 0.571 134 K N -0.152 120.115 120.400 -0.221 0.000 2.312 134 K HA 0.234 4.555 4.320 0.003 0.000 0.206 134 K C 1.921 178.593 176.600 0.119 0.000 1.121 134 K CA 0.814 57.102 56.287 0.003 0.000 0.923 134 K CB -0.488 32.130 32.500 0.197 0.000 1.162 134 K HN -0.111 nan 8.250 nan 0.000 0.478 135 T N 0.602 115.214 114.554 0.097 0.000 2.759 135 T HA -0.150 4.202 4.350 0.003 0.000 0.269 135 T C 0.038 174.843 174.700 0.174 0.000 1.042 135 T CA 1.439 63.645 62.100 0.177 0.000 1.140 135 T CB -0.217 68.710 68.868 0.098 0.000 0.864 135 T HN 0.210 nan 8.240 nan 0.000 0.455 136 Y N 0.044 120.324 120.300 -0.033 0.000 2.474 136 Y HA 0.364 4.916 4.550 0.003 0.000 0.326 136 Y C -1.471 174.365 175.900 -0.107 0.000 1.160 136 Y CA -1.253 56.801 58.100 -0.077 0.000 1.056 136 Y CB 1.415 39.810 38.460 -0.108 0.000 1.330 136 Y HN -0.152 nan 8.280 nan 0.000 0.447 137 E N 6.994 126.916 120.200 -0.463 0.000 2.014 137 E HA 0.268 4.620 4.350 0.003 0.000 0.275 137 E C -0.544 175.914 176.600 -0.237 0.000 0.997 137 E CA -0.529 55.691 56.400 -0.299 0.000 0.804 137 E CB 0.442 29.971 29.700 -0.286 0.000 1.090 137 E HN 0.523 nan 8.360 nan 0.000 0.401 138 I N 4.125 124.666 120.570 -0.048 0.000 2.683 138 I HA -0.056 4.116 4.170 0.003 0.000 0.286 138 I C 0.649 176.725 176.117 -0.069 0.000 1.175 138 I CA 0.709 61.981 61.300 -0.047 0.000 1.429 138 I CB 0.295 38.121 38.000 -0.290 0.000 1.371 138 I HN 0.388 nan 8.210 nan 0.000 0.569 139 K N 7.063 127.449 120.400 -0.023 0.000 2.185 139 K HA 0.482 4.804 4.320 0.003 0.000 0.240 139 K C -2.410 174.188 176.600 -0.003 0.000 0.983 139 K CA -1.602 54.670 56.287 -0.024 0.000 0.873 139 K CB 0.671 33.156 32.500 -0.024 0.000 1.118 139 K HN 0.269 nan 8.250 nan 0.000 0.441 140 P HA -0.068 nan 4.420 nan 0.000 0.266 140 P C -0.754 176.536 177.300 -0.017 0.000 1.195 140 P CA 0.615 63.713 63.100 -0.003 0.000 0.768 140 P CB 0.329 32.025 31.700 -0.007 0.000 0.838 141 D N -1.271 119.107 120.400 -0.038 0.000 2.978 141 D HA -0.199 4.443 4.640 0.003 0.000 0.205 141 D C 0.213 176.464 176.300 -0.083 0.000 1.093 141 D CA 1.097 55.044 54.000 -0.089 0.000 1.006 141 D CB -0.908 39.844 40.800 -0.080 0.000 1.116 141 D HN 0.575 nan 8.370 nan 0.000 0.419 142 E N 0.909 121.109 120.200 0.000 0.000 2.316 142 E HA 0.178 4.530 4.350 0.003 0.000 0.275 142 E C -0.151 176.534 176.600 0.142 0.000 1.029 142 E CA -0.027 56.410 56.400 0.062 0.000 0.871 142 E CB 0.636 30.399 29.700 0.105 0.000 1.022 142 E HN 0.107 nan 8.360 nan 0.000 0.418 143 Q N 3.500 123.345 119.800 0.075 0.000 2.256 143 Q HA 0.397 4.739 4.340 0.003 0.000 0.254 143 Q C -0.978 175.175 176.000 0.256 0.000 0.916 143 Q CA -0.405 55.438 55.803 0.068 0.000 0.932 143 Q CB 0.811 29.540 28.738 -0.015 0.000 1.207 143 Q HN 0.426 nan 8.270 nan 0.000 0.426 144 F N -0.194 119.786 119.950 0.050 0.000 2.686 144 F HA 0.615 5.144 4.527 0.003 0.000 0.311 144 F C -2.095 173.768 175.800 0.105 0.000 1.128 144 F CA -1.586 56.446 58.000 0.054 0.000 0.946 144 F CB 0.705 39.748 39.000 0.071 0.000 1.336 144 F HN 0.315 nan 8.300 nan 0.000 0.457 145 L N 2.575 123.882 121.223 0.139 0.000 2.295 145 L HA 0.695 5.036 4.340 0.003 0.000 0.285 145 L C -1.794 175.200 176.870 0.206 0.000 1.035 145 L CA -0.553 54.299 54.840 0.020 0.000 0.806 145 L CB 1.278 43.310 42.059 -0.045 0.000 1.214 145 L HN 0.683 nan 8.230 nan 0.000 0.426 146 F N 4.562 124.479 119.950 -0.055 0.000 2.612 146 F HA 0.438 4.966 4.527 0.003 0.000 0.332 146 F C -0.104 175.680 175.800 -0.028 0.000 1.167 146 F CA -0.522 57.545 58.000 0.113 0.000 0.970 146 F CB 0.726 39.786 39.000 0.099 0.000 1.234 146 F HN 0.516 nan 8.300 nan 0.000 0.453 147 H N 4.049 123.104 119.070 -0.026 0.000 2.690 147 H HA 0.430 4.988 4.556 0.003 0.000 0.365 147 H C 0.726 176.089 175.328 0.060 0.000 1.142 147 H CA 0.714 56.751 56.048 -0.018 0.000 1.417 147 H CB 1.317 31.071 29.762 -0.013 0.000 1.446 147 H HN 0.891 nan 8.280 nan 0.000 0.599 148 A N 1.247 124.138 122.820 0.118 0.000 2.610 148 A HA -0.220 4.102 4.320 0.003 0.000 0.299 148 A C 1.646 179.329 177.584 0.166 0.000 1.487 148 A CA 0.793 52.899 52.037 0.115 0.000 0.743 148 A CB -1.947 17.123 19.000 0.117 0.000 1.070 148 A HN 0.883 nan 8.150 nan 0.000 0.439 149 A N -0.873 122.021 122.820 0.124 0.000 2.172 149 A HA 0.341 4.662 4.320 0.003 0.000 0.216 149 A C 1.990 179.613 177.584 0.064 0.000 1.154 149 A CA 1.813 53.927 52.037 0.128 0.000 0.701 149 A CB -0.356 18.674 19.000 0.049 0.000 0.789 149 A HN 2.229 nan 8.150 nan 0.000 0.465 150 A N -0.799 122.055 122.820 0.056 0.000 2.348 150 A HA 0.530 4.852 4.320 0.003 0.000 0.224 150 A C 1.311 178.939 177.584 0.073 0.000 1.227 150 A CA 0.561 52.627 52.037 0.049 0.000 0.885 150 A CB -0.503 18.517 19.000 0.034 0.000 0.933 150 A HN 0.594 nan 8.150 nan 0.000 0.506 151 G N -1.168 107.692 108.800 0.101 0.000 2.516 151 G HA2 0.388 4.350 3.960 0.003 0.000 0.276 151 G HA3 0.388 4.350 3.960 0.003 0.000 0.276 151 G C 1.139 176.111 174.900 0.121 0.000 1.390 151 G CA 0.097 45.264 45.100 0.113 0.000 1.050 151 G HN 0.388 nan 8.290 nan 0.000 0.519 152 G N -1.270 107.612 108.800 0.136 0.000 2.480 152 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 152 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 152 G C 1.702 176.690 174.900 0.147 0.000 1.200 152 G CA 1.521 46.704 45.100 0.138 0.000 0.782 152 G HN 0.447 nan 8.290 nan 0.000 0.554 153 V N 1.656 121.683 119.914 0.189 0.000 2.307 153 V HA -0.050 4.072 4.120 0.003 0.000 0.245 153 V C 3.182 179.382 176.094 0.176 0.000 1.045 153 V CA 1.981 64.413 62.300 0.219 0.000 1.024 153 V CB -1.156 30.886 31.823 0.364 0.000 0.651 153 V HN 0.465 nan 8.190 nan 0.000 0.449 154 G N 0.020 108.960 108.800 0.233 0.000 2.491 154 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 154 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 154 G C 1.496 176.389 174.900 -0.011 0.000 1.180 154 G CA 1.172 46.361 45.100 0.149 0.000 0.774 154 G HN 0.382 nan 8.290 nan 0.000 0.562 155 L N 0.573 121.817 121.223 0.034 0.000 2.141 155 L HA 0.130 4.472 4.340 0.003 0.000 0.209 155 L C 2.797 179.670 176.870 0.005 0.000 1.094 155 L CA 0.899 55.746 54.840 0.012 0.000 0.763 155 L CB -0.515 41.564 42.059 0.034 0.000 0.908 155 L HN 0.268 nan 8.230 nan 0.000 0.437 156 I N -1.256 119.331 120.570 0.028 0.000 2.252 156 I HA -0.259 3.913 4.170 0.003 0.000 0.245 156 I C 2.527 178.664 176.117 0.034 0.000 1.102 156 I CA 1.010 62.347 61.300 0.063 0.000 1.385 156 I CB -0.473 37.600 38.000 0.121 0.000 1.064 156 I HN 0.203 nan 8.210 nan 0.000 0.414 157 A N 0.116 122.852 122.820 -0.141 0.000 1.908 157 A HA -0.251 4.071 4.320 0.003 0.000 0.218 157 A C 2.465 179.909 177.584 -0.233 0.000 1.181 157 A CA 1.944 53.756 52.037 -0.375 0.000 0.627 157 A CB -1.294 17.003 19.000 -1.172 0.000 0.818 157 A HN 0.542 nan 8.150 nan 0.000 0.445 158 C N -0.868 118.316 119.300 -0.193 0.000 2.413 158 C HA -0.169 4.293 4.460 0.003 0.000 0.276 158 C C 2.942 177.927 174.990 -0.007 0.000 1.248 158 C CA 1.325 60.287 59.018 -0.094 0.000 1.742 158 C CB -1.489 26.212 27.740 -0.065 0.000 2.017 158 C HN 0.686 nan 8.230 nan 0.000 0.481 159 Q N -1.380 118.429 119.800 0.016 0.000 2.079 159 Q HA -0.185 4.156 4.340 0.003 0.000 0.200 159 Q C 2.285 178.341 176.000 0.093 0.000 0.974 159 Q CA 1.381 57.205 55.803 0.036 0.000 0.840 159 Q CB -0.273 28.470 28.738 0.008 0.000 0.898 159 Q HN 0.776 nan 8.270 nan 0.000 0.430 160 W N 1.194 122.457 121.300 -0.060 0.000 2.379 160 W HA -0.077 4.584 4.660 0.003 0.000 0.307 160 W C 2.306 178.804 176.519 -0.035 0.000 1.200 160 W CA 1.602 58.918 57.345 -0.049 0.000 1.297 160 W CB -0.639 28.776 29.460 -0.076 0.000 1.140 160 W HN 0.157 nan 8.180 nan 0.000 0.507 161 A N 0.521 123.482 122.820 0.237 0.000 1.892 161 A HA -0.298 4.024 4.320 0.003 0.000 0.218 161 A C 2.132 179.815 177.584 0.164 0.000 1.188 161 A CA 2.486 54.644 52.037 0.201 0.000 0.631 161 A CB -1.082 18.058 19.000 0.234 0.000 0.822 161 A HN 0.334 nan 8.150 nan 0.000 0.447 162 K N -0.510 119.961 120.400 0.118 0.000 2.032 162 K HA -0.131 4.190 4.320 0.003 0.000 0.209 162 K C 2.141 178.788 176.600 0.079 0.000 1.048 162 K CA 1.342 57.678 56.287 0.082 0.000 0.927 162 K CB -0.357 32.176 32.500 0.056 0.000 0.712 162 K HN 0.390 nan 8.250 nan 0.000 0.441 163 A N 0.702 123.575 122.820 0.088 0.000 2.019 163 A HA -0.114 4.208 4.320 0.003 0.000 0.219 163 A C 1.786 179.434 177.584 0.106 0.000 1.164 163 A CA 1.039 53.115 52.037 0.064 0.000 0.644 163 A CB -0.271 18.730 19.000 0.001 0.000 0.805 163 A HN 0.280 nan 8.150 nan 0.000 0.449 164 L N -1.224 120.095 121.223 0.160 0.000 2.554 164 L HA 0.195 4.537 4.340 0.003 0.000 0.226 164 L C 1.806 178.720 176.870 0.074 0.000 1.137 164 L CA 1.122 56.039 54.840 0.129 0.000 0.863 164 L CB -1.002 41.134 42.059 0.128 0.000 0.985 164 L HN 0.665 nan 8.230 nan 0.000 0.451 165 G N -1.157 107.682 108.800 0.065 0.000 2.148 165 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 165 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 165 G C 0.600 175.515 174.900 0.025 0.000 0.981 165 G CA 0.436 45.555 45.100 0.033 0.000 0.670 165 G HN 0.699 nan 8.290 nan 0.000 0.528 166 A N -0.560 122.305 122.820 0.075 0.000 2.242 166 A HA 0.809 5.131 4.320 0.003 0.000 0.304 166 A C 0.491 178.117 177.584 0.070 0.000 1.100 166 A CA -0.204 51.903 52.037 0.116 0.000 0.860 166 A CB 0.669 19.826 19.000 0.263 0.000 1.168 166 A HN 0.360 nan 8.150 nan 0.000 0.503 167 K N 0.841 121.264 120.400 0.038 0.000 2.484 167 K HA 0.343 4.665 4.320 0.003 0.000 0.226 167 K C -1.153 175.343 176.600 -0.173 0.000 1.031 167 K CA -0.072 56.126 56.287 -0.148 0.000 1.026 167 K CB 1.099 33.214 32.500 -0.641 0.000 1.412 167 K HN 0.573 nan 8.250 nan 0.000 0.492 168 L N 4.002 125.070 121.223 -0.259 0.000 2.367 168 L HA 0.333 4.675 4.340 0.003 0.000 0.275 168 L C -0.684 176.036 176.870 -0.250 0.000 1.129 168 L CA -0.243 54.183 54.840 -0.690 0.000 0.839 168 L CB 0.401 42.177 42.059 -0.472 0.000 1.133 168 L HN 0.497 nan 8.230 nan 0.000 0.453 169 I N 5.655 126.055 120.570 -0.283 0.000 2.328 169 I HA 0.378 4.550 4.170 0.003 0.000 0.287 169 I C 0.702 176.730 176.117 -0.148 0.000 1.012 169 I CA -0.252 60.987 61.300 -0.102 0.000 1.195 169 I CB 1.261 39.241 38.000 -0.033 0.000 1.350 169 I HN 0.686 nan 8.210 nan 0.000 0.464 170 G N 3.482 112.206 108.800 -0.127 0.000 2.437 170 G HA2 0.639 4.601 3.960 0.003 0.000 0.319 170 G HA3 0.639 4.601 3.960 0.003 0.000 0.319 170 G C -0.386 174.387 174.900 -0.212 0.000 1.158 170 G CA -0.347 44.680 45.100 -0.121 0.000 0.899 170 G HN 0.504 nan 8.290 nan 0.000 0.502 171 T N -1.849 112.518 114.554 -0.312 0.000 2.829 171 T HA 0.707 5.059 4.350 0.003 0.000 0.280 171 T C -0.189 174.148 174.700 -0.606 0.000 0.999 171 T CA -0.546 61.215 62.100 -0.566 0.000 0.983 171 T CB 1.442 69.791 68.868 -0.866 0.000 0.968 171 T HN 1.303 nan 8.240 nan 0.000 0.446 172 V N -0.335 119.259 119.914 -0.533 0.000 3.130 172 V HA 0.914 5.035 4.120 0.003 0.000 0.310 172 V C 0.933 177.029 176.094 0.003 0.000 1.158 172 V CA -0.558 61.607 62.300 -0.224 0.000 1.029 172 V CB 1.439 33.213 31.823 -0.080 0.000 1.057 172 V HN 0.959 nan 8.190 nan 0.000 0.436 173 G N 0.496 109.423 108.800 0.211 0.000 2.683 173 G HA2 0.402 4.364 3.960 0.003 0.000 0.213 173 G HA3 0.402 4.364 3.960 0.003 0.000 0.213 173 G C 0.560 175.544 174.900 0.140 0.000 1.142 173 G CA 0.931 46.200 45.100 0.281 0.000 0.793 173 G HN 1.335 nan 8.290 nan 0.000 0.534 174 T N -4.622 109.982 114.554 0.084 0.000 2.883 174 T HA 0.634 4.986 4.350 0.003 0.000 0.296 174 T C 1.155 175.872 174.700 0.028 0.000 1.117 174 T CA 0.305 62.437 62.100 0.053 0.000 1.006 174 T CB 1.709 70.605 68.868 0.047 0.000 1.191 174 T HN 0.186 nan 8.240 nan 0.000 0.508 175 A N 0.639 123.470 122.820 0.018 0.000 1.969 175 A HA -0.042 4.280 4.320 0.003 0.000 0.218 175 A C 2.207 179.791 177.584 0.001 0.000 1.169 175 A CA 1.794 53.833 52.037 0.004 0.000 0.635 175 A CB -1.008 17.993 19.000 0.001 0.000 0.810 175 A HN 0.955 nan 8.150 nan 0.000 0.445 176 Q N 0.199 120.005 119.800 0.009 0.000 2.079 176 Q HA -0.106 4.236 4.340 0.003 0.000 0.200 176 Q C 1.830 177.835 176.000 0.008 0.000 0.974 176 Q CA 1.585 57.393 55.803 0.008 0.000 0.840 176 Q CB -0.376 28.370 28.738 0.014 0.000 0.898 176 Q HN 0.578 nan 8.270 nan 0.000 0.430 177 K N 0.886 121.294 120.400 0.014 0.000 2.097 177 K HA -0.059 4.263 4.320 0.003 0.000 0.206 177 K C 2.254 178.850 176.600 -0.006 0.000 1.049 177 K CA 1.073 57.368 56.287 0.012 0.000 0.933 177 K CB -0.261 32.254 32.500 0.025 0.000 0.717 177 K HN 0.297 nan 8.250 nan 0.000 0.442 178 A N 1.370 124.180 122.820 -0.017 0.000 1.933 178 A HA -0.201 4.121 4.320 0.003 0.000 0.218 178 A C 2.075 179.639 177.584 -0.033 0.000 1.175 178 A CA 1.286 53.301 52.037 -0.036 0.000 0.628 178 A CB -0.277 18.698 19.000 -0.042 0.000 0.814 178 A HN 0.193 nan 8.150 nan 0.000 0.444 179 Q N 0.053 119.840 119.800 -0.022 0.000 2.079 179 Q HA -0.094 4.248 4.340 0.003 0.000 0.200 179 Q C 2.474 178.464 176.000 -0.015 0.000 0.974 179 Q CA 1.712 57.503 55.803 -0.020 0.000 0.840 179 Q CB -0.700 28.030 28.738 -0.014 0.000 0.898 179 Q HN 0.649 nan 8.270 nan 0.000 0.430 180 S N 1.262 116.957 115.700 -0.008 0.000 2.359 180 S HA -0.168 4.303 4.470 0.003 0.000 0.224 180 S C 2.028 176.624 174.600 -0.007 0.000 1.035 180 S CA 1.264 59.462 58.200 -0.003 0.000 1.018 180 S CB -0.315 62.889 63.200 0.007 0.000 0.876 180 S HN 0.529 nan 8.310 nan 0.000 0.448 181 A N 1.358 124.170 122.820 -0.014 0.000 1.877 181 A HA -0.020 4.302 4.320 0.003 0.000 0.216 181 A C 2.159 179.728 177.584 -0.025 0.000 1.186 181 A CA 1.261 53.285 52.037 -0.022 0.000 0.620 181 A CB -0.804 18.176 19.000 -0.034 0.000 0.822 181 A HN 0.443 nan 8.150 nan 0.000 0.443 182 L N -0.537 120.667 121.223 -0.031 0.000 2.083 182 L HA -0.206 4.136 4.340 0.003 0.000 0.209 182 L C 3.199 180.061 176.870 -0.014 0.000 1.083 182 L CA 1.837 56.659 54.840 -0.029 0.000 0.752 182 L CB -0.578 41.454 42.059 -0.045 0.000 0.899 182 L HN 0.521 nan 8.230 nan 0.000 0.433 183 K N 0.207 120.600 120.400 -0.012 0.000 2.097 183 K HA 0.008 4.330 4.320 0.003 0.000 0.205 183 K C 2.178 178.777 176.600 -0.001 0.000 1.050 183 K CA 1.350 57.633 56.287 -0.005 0.000 0.938 183 K CB -1.194 31.303 32.500 -0.005 0.000 0.718 183 K HN 0.421 nan 8.250 nan 0.000 0.442 184 A N -0.819 121.999 122.820 -0.003 0.000 2.015 184 A HA 0.370 4.692 4.320 0.003 0.000 0.219 184 A C 2.103 179.689 177.584 0.002 0.000 1.163 184 A CA 1.941 53.977 52.037 -0.002 0.000 0.646 184 A CB -0.219 18.778 19.000 -0.004 0.000 0.806 184 A HN 1.492 nan 8.150 nan 0.000 0.448 185 G N -3.158 105.644 108.800 0.005 0.000 2.870 185 G HA2 0.320 4.282 3.960 0.003 0.000 0.216 185 G HA3 0.320 4.282 3.960 0.003 0.000 0.216 185 G C 0.296 175.214 174.900 0.030 0.000 0.973 185 G CA 0.032 45.145 45.100 0.022 0.000 0.807 185 G HN 1.269 nan 8.290 nan 0.000 0.573 186 A N -0.123 122.699 122.820 0.004 0.000 2.511 186 A HA 0.416 4.738 4.320 0.003 0.000 0.242 186 A C 0.958 178.586 177.584 0.073 0.000 1.069 186 A CA 1.062 53.100 52.037 0.001 0.000 0.763 186 A CB 0.217 19.191 19.000 -0.043 0.000 1.001 186 A HN 1.013 nan 8.150 nan 0.000 0.498 187 W N 1.547 122.786 121.300 -0.102 0.000 2.378 187 W HA -0.007 4.655 4.660 0.003 0.000 0.313 187 W C 0.735 177.211 176.519 -0.071 0.000 1.197 187 W CA 1.799 59.099 57.345 -0.075 0.000 1.304 187 W CB 0.132 29.545 29.460 -0.078 0.000 1.148 187 W HN 0.701 nan 8.180 nan 0.000 0.494 188 Q N -0.626 119.052 119.800 -0.204 0.000 2.456 188 Q HA 0.479 4.821 4.340 0.003 0.000 0.284 188 Q C -1.675 174.211 176.000 -0.191 0.000 1.061 188 Q CA -0.878 54.709 55.803 -0.359 0.000 0.799 188 Q CB 3.062 31.421 28.738 -0.632 0.000 1.445 188 Q HN -0.301 nan 8.270 nan 0.000 0.411 189 V N 1.673 121.481 119.914 -0.178 0.000 2.876 189 V HA 0.593 4.715 4.120 0.003 0.000 0.312 189 V C -0.847 175.165 176.094 -0.137 0.000 1.085 189 V CA -0.648 61.566 62.300 -0.143 0.000 0.945 189 V CB 2.199 33.953 31.823 -0.116 0.000 1.017 189 V HN 0.598 nan 8.190 nan 0.000 0.428 190 I N 3.101 123.584 120.570 -0.144 0.000 2.465 190 I HA 0.398 4.570 4.170 0.003 0.000 0.291 190 I C -0.259 175.794 176.117 -0.106 0.000 1.014 190 I CA -0.557 60.678 61.300 -0.110 0.000 1.093 190 I CB 1.892 39.834 38.000 -0.097 0.000 1.267 190 I HN 0.534 nan 8.210 nan 0.000 0.431 191 N N 6.123 124.804 118.700 -0.033 0.000 2.439 191 N HA -0.006 4.736 4.740 0.003 0.000 0.243 191 N C 0.425 176.026 175.510 0.151 0.000 1.088 191 N CA -0.239 52.830 53.050 0.031 0.000 0.940 191 N CB 0.546 39.056 38.487 0.038 0.000 1.180 191 N HN 0.504 nan 8.380 nan 0.000 0.505 192 Y N 3.072 123.381 120.300 0.015 0.000 2.578 192 Y HA 0.222 4.774 4.550 0.003 0.000 0.297 192 Y C 1.075 176.988 175.900 0.022 0.000 1.176 192 Y CA 0.052 58.168 58.100 0.027 0.000 1.315 192 Y CB -0.572 37.925 38.460 0.061 0.000 1.031 192 Y HN 0.419 nan 8.280 nan 0.000 0.524 193 R N -0.020 120.639 120.500 0.265 0.000 2.237 193 R HA 0.036 4.378 4.340 0.003 0.000 0.195 193 R C 1.550 177.887 176.300 0.061 0.000 0.956 193 R CA 0.861 57.010 56.100 0.082 0.000 1.029 193 R CB 0.310 30.654 30.300 0.073 0.000 0.972 193 R HN 0.268 nan 8.270 nan 0.000 0.493 194 E N 0.011 120.256 120.200 0.076 0.000 2.372 194 E HA 0.092 4.444 4.350 0.003 0.000 0.201 194 E C -0.132 176.492 176.600 0.039 0.000 0.938 194 E CA 0.327 56.754 56.400 0.045 0.000 0.944 194 E CB 0.754 30.475 29.700 0.036 0.000 0.937 194 E HN 0.423 nan 8.360 nan 0.000 0.495 195 E N 0.712 120.944 120.200 0.054 0.000 2.239 195 E HA 0.296 4.648 4.350 0.003 0.000 0.261 195 E C -0.653 175.975 176.600 0.046 0.000 1.016 195 E CA -0.666 55.757 56.400 0.038 0.000 0.882 195 E CB 0.846 30.562 29.700 0.026 0.000 1.190 195 E HN 0.001 nan 8.360 nan 0.000 0.415 196 D N 2.119 122.537 120.400 0.030 0.000 2.393 196 D HA 0.025 4.667 4.640 0.003 0.000 0.232 196 D C 0.851 177.172 176.300 0.035 0.000 1.192 196 D CA -0.013 54.005 54.000 0.030 0.000 0.882 196 D CB 0.757 41.567 40.800 0.016 0.000 1.038 196 D HN 0.453 nan 8.370 nan 0.000 0.499 197 L N 4.013 125.273 121.223 0.061 0.000 1.990 197 L HA -0.241 4.101 4.340 0.003 0.000 0.213 197 L C 1.951 178.842 176.870 0.034 0.000 1.072 197 L CA 1.410 56.290 54.840 0.066 0.000 0.755 197 L CB -0.032 42.104 42.059 0.128 0.000 0.889 197 L HN 0.308 nan 8.230 nan 0.000 0.432 198 V N -0.235 119.697 119.914 0.030 0.000 2.295 198 V HA -0.246 3.876 4.120 0.003 0.000 0.246 198 V C 2.546 178.645 176.094 0.007 0.000 1.049 198 V CA 1.759 64.068 62.300 0.014 0.000 1.024 198 V CB -0.630 31.197 31.823 0.005 0.000 0.648 198 V HN 0.447 nan 8.190 nan 0.000 0.447 199 E N 0.010 120.214 120.200 0.006 0.000 2.110 199 E HA -0.141 4.211 4.350 0.003 0.000 0.193 199 E C 2.425 179.024 176.600 -0.002 0.000 0.988 199 E CA 0.817 57.218 56.400 0.002 0.000 0.804 199 E CB -0.354 29.346 29.700 0.001 0.000 0.745 199 E HN 0.417 nan 8.360 nan 0.000 0.458 200 R N 0.418 120.916 120.500 -0.003 0.000 2.075 200 R HA -0.060 4.282 4.340 0.003 0.000 0.232 200 R C 2.511 178.801 176.300 -0.017 0.000 1.126 200 R CA 0.466 56.556 56.100 -0.016 0.000 0.963 200 R CB -0.999 29.289 30.300 -0.021 0.000 0.858 200 R HN 0.209 nan 8.270 nan 0.000 0.435 201 L N 1.655 122.872 121.223 -0.009 0.000 2.017 201 L HA -0.185 4.157 4.340 0.003 0.000 0.208 201 L C 2.094 178.972 176.870 0.013 0.000 1.073 201 L CA 1.863 56.702 54.840 -0.001 0.000 0.745 201 L CB -0.210 41.848 42.059 -0.001 0.000 0.894 201 L HN 0.018 nan 8.230 nan 0.000 0.432 202 K N -0.512 119.894 120.400 0.010 0.000 2.057 202 K HA -0.217 4.105 4.320 0.003 0.000 0.207 202 K C 2.030 178.641 176.600 0.018 0.000 1.049 202 K CA 1.891 58.187 56.287 0.015 0.000 0.931 202 K CB -0.229 32.276 32.500 0.009 0.000 0.714 202 K HN 0.429 nan 8.250 nan 0.000 0.440 203 E N 0.870 121.074 120.200 0.007 0.000 2.023 203 E HA -0.200 4.152 4.350 0.003 0.000 0.196 203 E C 2.014 178.620 176.600 0.010 0.000 1.003 203 E CA 1.425 57.827 56.400 0.002 0.000 0.809 203 E CB -0.138 29.553 29.700 -0.015 0.000 0.755 203 E HN 0.227 nan 8.360 nan 0.000 0.449 204 I N 0.783 121.353 120.570 -0.000 0.000 2.264 204 I HA -0.262 3.909 4.170 0.003 0.000 0.248 204 I C 2.456 178.645 176.117 0.120 0.000 1.111 204 I CA 1.604 62.909 61.300 0.009 0.000 1.382 204 I CB -0.420 37.558 38.000 -0.036 0.000 1.060 204 I HN 0.253 nan 8.210 nan 0.000 0.418 205 T N -1.972 112.645 114.554 0.106 0.000 3.107 205 T HA 0.272 4.624 4.350 0.003 0.000 0.249 205 T C 1.419 176.170 174.700 0.084 0.000 1.096 205 T CA 0.286 62.460 62.100 0.122 0.000 1.012 205 T CB 0.128 69.050 68.868 0.090 0.000 0.977 205 T HN 0.534 nan 8.240 nan 0.000 0.527 206 G N 0.789 109.629 108.800 0.066 0.000 2.273 206 G HA2 0.109 4.071 3.960 0.003 0.000 0.280 206 G HA3 0.109 4.071 3.960 0.003 0.000 0.280 206 G C 1.105 176.027 174.900 0.036 0.000 1.047 206 G CA 0.391 45.520 45.100 0.048 0.000 0.869 206 G HN 1.708 nan 8.290 nan 0.000 0.502 207 G N -0.887 107.932 108.800 0.031 0.000 2.253 207 G HA2 -0.352 3.610 3.960 0.003 0.000 0.251 207 G HA3 -0.352 3.610 3.960 0.003 0.000 0.251 207 G C 1.264 176.178 174.900 0.023 0.000 0.998 207 G CA 1.283 46.397 45.100 0.022 0.000 0.621 207 G HN 0.982 nan 8.290 nan 0.000 0.524 208 K N 0.524 120.942 120.400 0.030 0.000 2.148 208 K HA 0.166 4.488 4.320 0.003 0.000 0.204 208 K C 1.230 177.845 176.600 0.026 0.000 1.050 208 K CA 1.171 57.475 56.287 0.027 0.000 0.942 208 K CB -0.089 32.430 32.500 0.031 0.000 0.724 208 K HN 0.607 nan 8.250 nan 0.000 0.446 209 K N -1.147 119.271 120.400 0.030 0.000 1.009 209 K HA -0.172 4.150 4.320 0.003 0.000 0.792 209 K C -0.470 176.148 176.600 0.031 0.000 2.000 209 K CA 0.801 57.103 56.287 0.025 0.000 1.316 209 K CB -0.946 31.561 32.500 0.011 0.000 2.454 209 K HN 0.090 nan 8.250 nan 0.000 0.347 210 V N -1.823 118.105 119.914 0.022 0.000 3.046 210 V HA 0.554 4.676 4.120 0.003 0.000 0.316 210 V C 0.891 176.983 176.094 -0.003 0.000 1.104 210 V CA -0.470 61.846 62.300 0.026 0.000 1.006 210 V CB 1.853 33.704 31.823 0.047 0.000 1.058 210 V HN 0.825 nan 8.190 nan 0.000 0.440 211 R N 0.619 121.110 120.500 -0.015 0.000 2.210 211 R HA 0.449 4.791 4.340 0.003 0.000 0.203 211 R C -0.044 176.137 176.300 -0.198 0.000 1.010 211 R CA 0.869 56.942 56.100 -0.044 0.000 1.008 211 R CB 0.720 31.043 30.300 0.039 0.000 0.923 211 R HN 0.677 nan 8.270 nan 0.000 0.469 212 V N 0.601 120.337 119.914 -0.298 0.000 2.888 212 V HA 0.443 4.565 4.120 0.003 0.000 0.309 212 V C -1.511 174.415 176.094 -0.280 0.000 1.114 212 V CA -0.753 61.245 62.300 -0.504 0.000 0.940 212 V CB 2.366 33.472 31.823 -1.195 0.000 1.021 212 V HN -0.206 nan 8.190 nan 0.000 0.426 213 V N 7.016 126.755 119.914 -0.291 0.000 2.444 213 V HA 0.509 4.631 4.120 0.003 0.000 0.294 213 V C -1.291 174.701 176.094 -0.170 0.000 1.022 213 V CA -0.598 61.641 62.300 -0.101 0.000 0.850 213 V CB 1.744 33.565 31.823 -0.004 0.000 0.992 213 V HN 0.823 nan 8.190 nan 0.000 0.426 214 Y N 2.718 123.059 120.300 0.069 0.000 2.353 214 Y HA 0.555 5.107 4.550 0.003 0.000 0.340 214 Y C 0.164 176.106 175.900 0.070 0.000 0.972 214 Y CA -0.531 57.571 58.100 0.005 0.000 1.157 214 Y CB 1.280 39.569 38.460 -0.284 0.000 1.157 214 Y HN 0.558 nan 8.280 nan 0.000 0.495 215 D N 1.419 121.980 120.400 0.269 0.000 2.473 215 D HA 0.166 4.808 4.640 0.003 0.000 0.253 215 D C 0.159 176.254 176.300 -0.340 0.000 1.233 215 D CA -0.325 53.680 54.000 0.007 0.000 0.908 215 D CB 1.365 42.140 40.800 -0.041 0.000 1.170 215 D HN 0.502 nan 8.370 nan 0.000 0.558 216 S N 1.608 116.922 115.700 -0.643 0.000 2.535 216 S HA -0.029 4.443 4.470 0.003 0.000 0.214 216 S C 1.796 176.125 174.600 -0.452 0.000 0.980 216 S CA 0.369 58.033 58.200 -0.893 0.000 0.907 216 S CB 0.264 62.801 63.200 -1.104 0.000 0.790 216 S HN 0.318 nan 8.310 nan 0.000 0.510 217 V N 1.276 120.996 119.914 -0.323 0.000 2.788 217 V HA 0.387 4.509 4.120 0.003 0.000 0.251 217 V C 1.433 177.407 176.094 -0.200 0.000 1.068 217 V CA 1.658 63.816 62.300 -0.236 0.000 1.090 217 V CB -0.903 30.838 31.823 -0.137 0.000 0.710 217 V HN 0.821 nan 8.190 nan 0.000 0.467 218 G N 0.613 109.304 108.800 -0.181 0.000 2.552 218 G HA2 -0.447 3.515 3.960 0.003 0.000 0.267 218 G HA3 -0.447 3.515 3.960 0.003 0.000 0.267 218 G C 0.959 175.817 174.900 -0.070 0.000 1.174 218 G CA 0.910 45.935 45.100 -0.124 0.000 0.955 218 G HN 0.691 nan 8.290 nan 0.000 0.546 219 R N 0.294 120.738 120.500 -0.094 0.000 2.162 219 R HA -0.211 4.130 4.340 0.003 0.000 0.245 219 R C 2.202 178.491 176.300 -0.018 0.000 1.129 219 R CA 2.974 59.035 56.100 -0.065 0.000 0.940 219 R CB -0.726 29.526 30.300 -0.080 0.000 0.875 219 R HN 0.604 nan 8.270 nan 0.000 0.437 220 D N -0.945 119.419 120.400 -0.059 0.000 2.218 220 D HA -0.108 4.534 4.640 0.003 0.000 0.204 220 D C 1.569 177.840 176.300 -0.048 0.000 0.976 220 D CA 1.937 55.896 54.000 -0.068 0.000 0.853 220 D CB -0.097 40.623 40.800 -0.133 0.000 0.939 220 D HN 0.547 nan 8.370 nan 0.000 0.481 221 T N -3.659 110.866 114.554 -0.048 0.000 3.044 221 T HA -0.004 4.348 4.350 0.003 0.000 0.260 221 T C 1.600 176.322 174.700 0.037 0.000 1.019 221 T CA -0.616 61.461 62.100 -0.039 0.000 0.921 221 T CB -0.343 68.414 68.868 -0.185 0.000 1.053 221 T HN 0.285 nan 8.240 nan 0.000 0.533 222 W N 2.872 124.111 121.300 -0.101 0.000 2.298 222 W HA -0.305 4.357 4.660 0.003 0.000 0.328 222 W C 1.563 178.061 176.519 -0.035 0.000 1.259 222 W CA 2.115 59.418 57.345 -0.070 0.000 1.251 222 W CB -0.273 29.150 29.460 -0.063 0.000 1.161 222 W HN 0.374 nan 8.180 nan 0.000 0.466 223 E N 0.423 120.537 120.200 -0.143 0.000 2.106 223 E HA -0.203 4.149 4.350 0.003 0.000 0.192 223 E C 1.918 178.407 176.600 -0.185 0.000 0.984 223 E CA 1.617 57.860 56.400 -0.262 0.000 0.806 223 E CB -0.657 28.994 29.700 -0.080 0.000 0.750 223 E HN 0.479 nan 8.360 nan 0.000 0.458 224 R N 0.449 120.902 120.500 -0.078 0.000 2.096 224 R HA -0.022 4.320 4.340 0.003 0.000 0.235 224 R C 2.819 179.100 176.300 -0.031 0.000 1.127 224 R CA 1.492 57.574 56.100 -0.030 0.000 0.968 224 R CB -0.353 29.969 30.300 0.037 0.000 0.861 224 R HN 0.147 nan 8.270 nan 0.000 0.440 225 S N 1.083 116.760 115.700 -0.039 0.000 2.368 225 S HA -0.066 4.406 4.470 0.003 0.000 0.225 225 S C 1.912 176.441 174.600 -0.118 0.000 1.030 225 S CA 1.026 59.225 58.200 -0.003 0.000 0.999 225 S CB -0.132 63.077 63.200 0.016 0.000 0.844 225 S HN 0.210 nan 8.310 nan 0.000 0.459 226 L N 1.161 122.216 121.223 -0.280 0.000 2.083 226 L HA -0.125 4.217 4.340 0.003 0.000 0.209 226 L C 1.791 178.556 176.870 -0.174 0.000 1.083 226 L CA 0.975 55.632 54.840 -0.305 0.000 0.752 226 L CB -0.575 41.185 42.059 -0.498 0.000 0.899 226 L HN 0.177 nan 8.230 nan 0.000 0.433 227 D N -0.826 119.491 120.400 -0.139 0.000 2.348 227 D HA -0.080 4.562 4.640 0.003 0.000 0.216 227 D C 1.729 177.999 176.300 -0.050 0.000 0.970 227 D CA 0.743 54.694 54.000 -0.082 0.000 0.889 227 D CB 0.005 40.767 40.800 -0.064 0.000 0.912 227 D HN 0.371 nan 8.370 nan 0.000 0.524 228 C N 0.339 119.613 119.300 -0.044 0.000 2.697 228 C HA 0.291 4.753 4.460 0.003 0.000 0.267 228 C C 0.935 175.912 174.990 -0.023 0.000 1.278 228 C CA -0.540 58.466 59.018 -0.020 0.000 1.708 228 C CB -0.956 26.783 27.740 -0.001 0.000 1.860 228 C HN 0.133 nan 8.230 nan 0.000 0.589 229 L N 0.996 122.196 121.223 -0.039 0.000 2.322 229 L HA 0.306 4.648 4.340 0.003 0.000 0.279 229 L C 0.267 177.126 176.870 -0.018 0.000 1.036 229 L CA -0.177 54.643 54.840 -0.033 0.000 0.807 229 L CB 1.000 43.029 42.059 -0.050 0.000 1.226 229 L HN 0.255 nan 8.230 nan 0.000 0.433 230 Q N 1.358 121.155 119.800 -0.005 0.000 2.471 230 Q HA 0.171 4.513 4.340 0.003 0.000 0.223 230 Q C -0.096 175.913 176.000 0.015 0.000 1.045 230 Q CA -0.393 55.414 55.803 0.007 0.000 0.956 230 Q CB 0.610 29.358 28.738 0.017 0.000 1.249 230 Q HN 0.373 nan 8.270 nan 0.000 0.549 231 R N 0.708 121.220 120.500 0.019 0.000 2.538 231 R HA -0.081 4.261 4.340 0.003 0.000 0.282 231 R C -0.260 176.075 176.300 0.059 0.000 1.009 231 R CA 0.574 56.691 56.100 0.028 0.000 1.063 231 R CB 0.261 30.574 30.300 0.023 0.000 0.945 231 R HN 0.630 nan 8.270 nan 0.000 0.414 232 R N 1.057 121.608 120.500 0.085 0.000 3.875 232 R HA -0.172 4.169 4.340 0.003 0.000 0.321 232 R C 0.341 176.769 176.300 0.214 0.000 1.196 232 R CA 0.729 56.942 56.100 0.188 0.000 0.868 232 R CB -2.103 28.315 30.300 0.196 0.000 1.333 232 R HN 0.909 nan 8.270 nan 0.000 0.522 233 G N 0.510 109.382 108.800 0.120 0.000 2.621 233 G HA2 0.450 4.412 3.960 0.003 0.000 0.271 233 G HA3 0.450 4.412 3.960 0.003 0.000 0.271 233 G C -0.498 174.454 174.900 0.087 0.000 1.236 233 G CA -0.601 44.537 45.100 0.063 0.000 0.958 233 G HN 0.044 nan 8.290 nan 0.000 0.512 234 L N 0.001 121.208 121.223 -0.027 0.000 2.313 234 L HA 0.716 5.058 4.340 0.003 0.000 0.283 234 L C -0.282 176.526 176.870 -0.103 0.000 1.013 234 L CA -0.944 53.876 54.840 -0.032 0.000 0.816 234 L CB 1.854 43.851 42.059 -0.103 0.000 1.236 234 L HN 0.481 nan 8.230 nan 0.000 0.419 235 M N 6.369 125.959 119.600 -0.017 0.000 2.061 235 M HA 0.472 4.954 4.480 0.003 0.000 0.346 235 M C -1.529 174.791 176.300 0.034 0.000 1.112 235 M CA -0.234 55.057 55.300 -0.015 0.000 1.021 235 M CB 0.988 33.600 32.600 0.020 0.000 1.530 235 M HN 0.279 nan 8.290 nan 0.000 0.437 236 V N 4.445 124.343 119.914 -0.027 0.000 2.288 236 V HA 0.336 4.458 4.120 0.003 0.000 0.266 236 V C 0.169 176.405 176.094 0.236 0.000 1.048 236 V CA -0.565 61.777 62.300 0.070 0.000 0.842 236 V CB 0.372 32.156 31.823 -0.065 0.000 1.064 236 V HN 0.901 nan 8.190 nan 0.000 0.472 237 S N 5.684 121.527 115.700 0.239 0.000 2.411 237 S HA 0.383 4.855 4.470 0.003 0.000 0.304 237 S C 0.204 174.954 174.600 0.249 0.000 1.098 237 S CA -0.574 57.748 58.200 0.203 0.000 1.068 237 S CB -0.221 63.077 63.200 0.162 0.000 1.032 237 S HN 0.685 nan 8.310 nan 0.000 0.511 238 F N 2.529 122.516 119.950 0.062 0.000 2.735 238 F HA 0.754 5.282 4.527 0.003 0.000 0.304 238 F C 0.351 176.207 175.800 0.094 0.000 1.119 238 F CA -0.521 57.535 58.000 0.093 0.000 1.280 238 F CB 0.049 39.108 39.000 0.099 0.000 0.994 238 F HN 0.554 nan 8.300 nan 0.000 0.520 239 G N 0.366 108.997 108.800 -0.282 0.000 2.623 239 G HA2 0.385 4.347 3.960 0.003 0.000 0.290 239 G HA3 0.385 4.347 3.960 0.003 0.000 0.290 239 G C -1.464 173.329 174.900 -0.178 0.000 1.437 239 G CA -1.185 43.776 45.100 -0.231 0.000 0.798 239 G HN 0.181 nan 8.290 nan 0.000 0.488 240 N N 0.115 118.745 118.700 -0.117 0.000 2.571 240 N HA 0.212 4.954 4.740 0.003 0.000 0.298 240 N C 1.206 176.679 175.510 -0.061 0.000 1.671 240 N CA -0.288 52.646 53.050 -0.193 0.000 0.900 240 N CB 1.658 39.861 38.487 -0.472 0.000 1.365 240 N HN 0.266 nan 8.380 nan 0.000 0.493 241 S N 0.256 115.866 115.700 -0.151 0.000 2.374 241 S HA -0.195 4.277 4.470 0.003 0.000 0.227 241 S C 1.902 176.456 174.600 -0.077 0.000 1.037 241 S CA 1.772 59.798 58.200 -0.290 0.000 1.024 241 S CB -0.156 62.693 63.200 -0.586 0.000 0.861 241 S HN 0.634 nan 8.310 nan 0.000 0.456 242 S N 0.036 115.681 115.700 -0.093 0.000 2.572 242 S HA 0.551 5.022 4.470 0.003 0.000 0.228 242 S C 0.557 175.126 174.600 -0.052 0.000 0.963 242 S CA 0.161 58.327 58.200 -0.057 0.000 0.939 242 S CB 0.228 63.371 63.200 -0.094 0.000 0.804 242 S HN 0.776 nan 8.310 nan 0.000 0.480 243 G N 0.225 108.988 108.800 -0.062 0.000 2.465 243 G HA2 0.416 4.378 3.960 0.003 0.000 0.681 243 G HA3 0.416 4.378 3.960 0.003 0.000 0.681 243 G C -0.358 174.455 174.900 -0.145 0.000 1.340 243 G CA -0.641 44.404 45.100 -0.092 0.000 0.884 243 G HN 0.968 nan 8.290 nan 0.000 0.650 244 A N -0.331 122.388 122.820 -0.168 0.000 2.366 244 A HA 0.734 5.056 4.320 0.003 0.000 0.249 244 A C 1.016 178.481 177.584 -0.198 0.000 1.084 244 A CA 0.440 52.366 52.037 -0.185 0.000 0.794 244 A CB 1.142 20.045 19.000 -0.162 0.000 1.034 244 A HN 2.376 nan 8.150 nan 0.000 0.491 245 V N 2.715 122.473 119.914 -0.259 0.000 2.353 245 V HA 0.590 4.711 4.120 0.003 0.000 0.264 245 V C 0.230 176.091 176.094 -0.389 0.000 1.049 245 V CA 0.609 62.672 62.300 -0.396 0.000 0.896 245 V CB -0.046 31.402 31.823 -0.625 0.000 1.025 245 V HN 1.254 nan 8.190 nan 0.000 0.475 246 T N 2.176 116.551 114.554 -0.299 0.000 2.927 246 T HA 0.730 5.082 4.350 0.003 0.000 0.286 246 T C 0.958 175.541 174.700 -0.194 0.000 1.040 246 T CA -0.102 61.867 62.100 -0.219 0.000 1.010 246 T CB 1.370 70.153 68.868 -0.143 0.000 1.177 246 T HN 2.149 nan 8.240 nan 0.000 0.546 247 G N -0.127 108.594 108.800 -0.132 0.000 2.203 247 G HA2 -0.181 3.781 3.960 0.003 0.000 0.263 247 G HA3 -0.181 3.781 3.960 0.003 0.000 0.263 247 G C 0.221 175.077 174.900 -0.074 0.000 1.012 247 G CA 0.242 45.290 45.100 -0.086 0.000 0.749 247 G HN 1.815 nan 8.290 nan 0.000 0.512 248 V N -0.815 119.031 119.914 -0.113 0.000 2.686 248 V HA 0.668 4.789 4.120 0.003 0.000 0.295 248 V C 0.301 176.406 176.094 0.018 0.000 1.055 248 V CA -0.664 61.614 62.300 -0.036 0.000 1.050 248 V CB 1.808 33.572 31.823 -0.099 0.000 0.984 248 V HN 0.380 nan 8.190 nan 0.000 0.482 249 N N 4.779 123.521 118.700 0.069 0.000 2.444 249 N HA 0.326 5.068 4.740 0.003 0.000 0.262 249 N C 0.722 176.276 175.510 0.075 0.000 0.974 249 N CA -0.433 52.648 53.050 0.053 0.000 0.933 249 N CB 1.481 39.997 38.487 0.048 0.000 1.137 249 N HN 0.854 nan 8.380 nan 0.000 0.498 250 L N 2.543 123.798 121.223 0.053 0.000 2.261 250 L HA -0.094 4.248 4.340 0.003 0.000 0.216 250 L C 2.195 179.091 176.870 0.044 0.000 1.114 250 L CA 1.203 56.077 54.840 0.057 0.000 0.777 250 L CB -0.425 41.653 42.059 0.032 0.000 0.910 250 L HN 0.627 nan 8.230 nan 0.000 0.440 251 G N 0.273 109.092 108.800 0.032 0.000 2.479 251 G HA2 -0.278 3.684 3.960 0.003 0.000 0.220 251 G HA3 -0.278 3.684 3.960 0.003 0.000 0.220 251 G C 1.607 176.519 174.900 0.019 0.000 1.115 251 G CA 0.472 45.583 45.100 0.018 0.000 0.757 251 G HN 0.390 nan 8.290 nan 0.000 0.560 252 I N 0.188 120.784 120.570 0.043 0.000 2.361 252 I HA -0.112 4.060 4.170 0.003 0.000 0.251 252 I C 2.434 178.548 176.117 -0.005 0.000 1.133 252 I CA 0.798 62.115 61.300 0.029 0.000 1.413 252 I CB 0.079 38.123 38.000 0.074 0.000 1.073 252 I HN 0.158 nan 8.210 nan 0.000 0.424 253 L N 0.093 121.324 121.223 0.013 0.000 2.201 253 L HA -0.198 4.144 4.340 0.003 0.000 0.212 253 L C 2.168 179.016 176.870 -0.036 0.000 1.105 253 L CA 1.481 56.311 54.840 -0.016 0.000 0.775 253 L CB -0.916 41.145 42.059 0.004 0.000 0.913 253 L HN 0.425 nan 8.230 nan 0.000 0.440 254 N N -0.599 118.084 118.700 -0.028 0.000 2.132 254 N HA -0.242 4.500 4.740 0.003 0.000 0.187 254 N C 2.085 177.578 175.510 -0.028 0.000 1.038 254 N CA 1.110 54.141 53.050 -0.032 0.000 0.846 254 N CB 0.056 38.529 38.487 -0.024 0.000 1.012 254 N HN 0.072 nan 8.380 nan 0.000 0.429 255 Q N 0.831 120.617 119.800 -0.023 0.000 2.133 255 Q HA -0.132 4.209 4.340 0.003 0.000 0.208 255 Q C 1.405 177.385 176.000 -0.032 0.000 0.991 255 Q CA 1.579 57.368 55.803 -0.023 0.000 0.867 255 Q CB -0.390 28.337 28.738 -0.018 0.000 0.911 255 Q HN 0.412 nan 8.270 nan 0.000 0.417 256 K N -1.067 119.305 120.400 -0.046 0.000 2.487 256 K HA 0.229 4.551 4.320 0.003 0.000 0.192 256 K C 1.112 177.686 176.600 -0.044 0.000 1.027 256 K CA 0.760 57.012 56.287 -0.058 0.000 1.054 256 K CB 0.470 32.912 32.500 -0.097 0.000 0.824 256 K HN 0.547 nan 8.250 nan 0.000 0.510 257 G N 0.578 109.358 108.800 -0.033 0.000 2.188 257 G HA2 -0.188 3.774 3.960 0.003 0.000 0.112 257 G HA3 -0.188 3.774 3.960 0.003 0.000 0.112 257 G C -0.156 174.734 174.900 -0.017 0.000 1.048 257 G CA -0.243 44.845 45.100 -0.021 0.000 0.720 257 G HN -0.031 nan 8.290 nan 0.000 0.487 258 S N -0.877 114.801 115.700 -0.037 0.000 3.628 258 S HA -0.178 4.293 4.470 0.003 0.000 0.373 258 S C 0.847 175.400 174.600 -0.078 0.000 0.968 258 S CA 1.187 59.347 58.200 -0.067 0.000 1.215 258 S CB -1.307 61.861 63.200 -0.053 0.000 0.912 258 S HN 0.896 nan 8.310 nan 0.000 0.495 259 L N 0.235 121.425 121.223 -0.056 0.000 2.456 259 L HA 0.544 4.886 4.340 0.003 0.000 0.257 259 L C 0.385 177.234 176.870 -0.034 0.000 1.162 259 L CA -0.575 54.271 54.840 0.010 0.000 0.808 259 L CB 0.359 42.418 42.059 -0.000 0.000 1.136 259 L HN 0.252 nan 8.230 nan 0.000 0.466 260 Y N 0.115 120.422 120.300 0.011 0.000 2.446 260 Y HA 0.610 5.162 4.550 0.003 0.000 0.338 260 Y C -0.063 175.863 175.900 0.043 0.000 1.055 260 Y CA -0.571 57.549 58.100 0.032 0.000 1.101 260 Y CB 2.114 40.595 38.460 0.035 0.000 1.221 260 Y HN 0.154 nan 8.280 nan 0.000 0.460 261 V N 1.911 121.967 119.914 0.236 0.000 2.925 261 V HA 0.771 4.893 4.120 0.003 0.000 0.311 261 V C -1.103 175.105 176.094 0.190 0.000 1.104 261 V CA -0.217 62.207 62.300 0.206 0.000 0.954 261 V CB 2.398 34.375 31.823 0.257 0.000 1.022 261 V HN 0.845 nan 8.190 nan 0.000 0.427 262 T N 5.007 119.666 114.554 0.175 0.000 2.900 262 T HA 0.581 4.933 4.350 0.003 0.000 0.303 262 T C -1.402 173.403 174.700 0.175 0.000 1.142 262 T CA -0.632 61.569 62.100 0.168 0.000 1.007 262 T CB 1.555 70.529 68.868 0.177 0.000 1.156 262 T HN 0.705 nan 8.240 nan 0.000 0.490 263 R N 4.011 124.608 120.500 0.162 0.000 2.443 263 R HA 0.423 4.765 4.340 0.003 0.000 0.287 263 R C -2.527 173.893 176.300 0.200 0.000 1.425 263 R CA -1.837 54.363 56.100 0.167 0.000 1.300 263 R CB 0.645 31.004 30.300 0.098 0.000 1.129 263 R HN 0.600 nan 8.270 nan 0.000 0.577 264 P HA 0.420 nan 4.420 nan 0.000 0.280 264 P C -0.906 176.588 177.300 0.324 0.000 1.272 264 P CA -0.318 62.974 63.100 0.320 0.000 0.819 264 P CB 1.495 33.444 31.700 0.415 0.000 1.122 265 S N -0.783 115.076 115.700 0.266 0.000 2.588 265 S HA 0.264 4.736 4.470 0.003 0.000 0.275 265 S C 0.932 175.619 174.600 0.144 0.000 1.130 265 S CA -0.893 57.461 58.200 0.257 0.000 0.855 265 S CB 1.156 64.464 63.200 0.180 0.000 1.116 265 S HN 0.354 nan 8.310 nan 0.000 0.472 266 L N 1.542 122.889 121.223 0.208 0.000 2.079 266 L HA -0.171 4.171 4.340 0.003 0.000 0.210 266 L C 3.192 180.083 176.870 0.035 0.000 1.081 266 L CA 2.437 57.349 54.840 0.122 0.000 0.752 266 L CB -0.582 41.610 42.059 0.221 0.000 0.896 266 L HN 1.023 nan 8.230 nan 0.000 0.433 267 Q N -1.447 118.395 119.800 0.070 0.000 2.364 267 Q HA -0.059 4.283 4.340 0.003 0.000 0.207 267 Q C 1.745 177.741 176.000 -0.006 0.000 0.970 267 Q CA 0.984 56.812 55.803 0.041 0.000 0.888 267 Q CB -1.272 27.498 28.738 0.053 0.000 0.951 267 Q HN 0.633 nan 8.270 nan 0.000 0.469 268 G N -1.596 107.196 108.800 -0.013 0.000 2.623 268 G HA2 0.058 4.020 3.960 0.003 0.000 0.214 268 G HA3 0.058 4.020 3.960 0.003 0.000 0.214 268 G C 0.749 175.480 174.900 -0.282 0.000 1.138 268 G CA 0.569 45.609 45.100 -0.099 0.000 0.794 268 G HN 0.566 nan 8.290 nan 0.000 0.535 269 Y N -0.429 119.692 120.300 -0.299 0.000 2.607 269 Y HA 0.401 4.953 4.550 0.003 0.000 0.276 269 Y C 0.853 176.669 175.900 -0.139 0.000 1.117 269 Y CA -0.535 57.386 58.100 -0.298 0.000 1.273 269 Y CB 0.860 38.938 38.460 -0.636 0.000 1.282 269 Y HN -0.046 nan 8.280 nan 0.000 0.514 270 I N 1.975 122.566 120.570 0.036 0.000 2.361 270 I HA 0.163 4.335 4.170 0.003 0.000 0.282 270 I C 0.952 177.086 176.117 0.030 0.000 1.075 270 I CA 0.157 61.487 61.300 0.051 0.000 1.205 270 I CB 0.183 38.218 38.000 0.059 0.000 1.406 270 I HN 0.208 nan 8.210 nan 0.000 0.481 271 T N 0.028 114.589 114.554 0.011 0.000 2.990 271 T HA 0.107 4.459 4.350 0.003 0.000 0.249 271 T C 0.843 175.552 174.700 0.015 0.000 1.039 271 T CA 0.254 62.357 62.100 0.004 0.000 1.036 271 T CB 0.364 69.216 68.868 -0.027 0.000 0.994 271 T HN 0.497 nan 8.240 nan 0.000 0.489 272 T N -1.340 113.226 114.554 0.020 0.000 2.907 272 T HA 0.516 4.868 4.350 0.003 0.000 0.290 272 T C 0.799 175.521 174.700 0.036 0.000 1.066 272 T CA -1.012 61.101 62.100 0.022 0.000 1.012 272 T CB 2.503 71.376 68.868 0.008 0.000 1.184 272 T HN 0.036 nan 8.240 nan 0.000 0.522 273 R N 0.137 120.656 120.500 0.032 0.000 2.105 273 R HA -0.130 4.212 4.340 0.003 0.000 0.239 273 R C 1.649 177.974 176.300 0.042 0.000 1.135 273 R CA 2.008 58.134 56.100 0.044 0.000 0.967 273 R CB -0.309 29.993 30.300 0.003 0.000 0.861 273 R HN 0.783 nan 8.270 nan 0.000 0.442 274 E N 0.380 120.594 120.200 0.024 0.000 2.072 274 E HA -0.162 4.190 4.350 0.003 0.000 0.191 274 E C 1.786 178.405 176.600 0.031 0.000 0.985 274 E CA 1.494 57.909 56.400 0.025 0.000 0.801 274 E CB -0.053 29.657 29.700 0.016 0.000 0.750 274 E HN 0.476 nan 8.360 nan 0.000 0.452 275 E N 0.155 120.375 120.200 0.034 0.000 2.072 275 E HA -0.146 4.206 4.350 0.003 0.000 0.191 275 E C 2.006 178.622 176.600 0.027 0.000 0.985 275 E CA 0.656 57.083 56.400 0.044 0.000 0.801 275 E CB -0.116 29.613 29.700 0.049 0.000 0.750 275 E HN 0.112 nan 8.360 nan 0.000 0.452 276 L N 0.995 122.240 121.223 0.038 0.000 2.083 276 L HA -0.148 4.194 4.340 0.003 0.000 0.209 276 L C 2.156 179.040 176.870 0.022 0.000 1.083 276 L CA 1.848 56.713 54.840 0.041 0.000 0.752 276 L CB -0.548 41.579 42.059 0.113 0.000 0.899 276 L HN 0.011 nan 8.230 nan 0.000 0.433 277 T N -0.817 113.761 114.554 0.041 0.000 2.857 277 T HA -0.171 4.181 4.350 0.003 0.000 0.266 277 T C 1.694 176.380 174.700 -0.023 0.000 1.048 277 T CA 1.335 63.457 62.100 0.038 0.000 1.139 277 T CB -0.141 68.764 68.868 0.062 0.000 0.874 277 T HN 0.500 nan 8.240 nan 0.000 0.455 278 E N 1.126 121.305 120.200 -0.036 0.000 2.017 278 E HA -0.154 4.198 4.350 0.003 0.000 0.193 278 E C 2.464 178.921 176.600 -0.238 0.000 0.997 278 E CA 1.179 57.541 56.400 -0.064 0.000 0.804 278 E CB -0.218 29.483 29.700 0.001 0.000 0.757 278 E HN 0.439 nan 8.360 nan 0.000 0.448 279 A N 1.126 123.714 122.820 -0.387 0.000 1.858 279 A HA -0.225 4.096 4.320 0.003 0.000 0.216 279 A C 2.422 179.699 177.584 -0.513 0.000 1.190 279 A CA 2.670 54.230 52.037 -0.796 0.000 0.617 279 A CB -1.047 17.602 19.000 -0.584 0.000 0.827 279 A HN 0.495 nan 8.150 nan 0.000 0.443 280 S N 0.407 115.888 115.700 -0.364 0.000 2.383 280 S HA -0.214 4.258 4.470 0.003 0.000 0.229 280 S C 1.704 175.937 174.600 -0.612 0.000 1.030 280 S CA 1.504 59.388 58.200 -0.527 0.000 1.002 280 S CB -0.729 62.283 63.200 -0.313 0.000 0.829 280 S HN 0.563 nan 8.310 nan 0.000 0.467 281 N N 1.723 120.276 118.700 -0.246 0.000 2.166 281 N HA -0.064 4.678 4.740 0.003 0.000 0.186 281 N C 1.798 177.278 175.510 -0.049 0.000 1.019 281 N CA 1.542 54.561 53.050 -0.053 0.000 0.856 281 N CB -0.582 37.916 38.487 0.018 0.000 0.993 281 N HN 0.592 nan 8.380 nan 0.000 0.426 282 E N 0.911 121.049 120.200 -0.104 0.000 2.072 282 E HA -0.075 4.277 4.350 0.003 0.000 0.191 282 E C 1.858 178.418 176.600 -0.068 0.000 0.985 282 E CA 0.480 56.869 56.400 -0.017 0.000 0.801 282 E CB -0.377 29.373 29.700 0.083 0.000 0.750 282 E HN 0.209 nan 8.360 nan 0.000 0.452 283 L N -0.326 120.826 121.223 -0.118 0.000 2.027 283 L HA -0.071 4.271 4.340 0.003 0.000 0.206 283 L C 1.944 178.818 176.870 0.008 0.000 1.074 283 L CA 1.647 56.416 54.840 -0.120 0.000 0.745 283 L CB -0.730 41.287 42.059 -0.069 0.000 0.898 283 L HN 0.101 nan 8.230 nan 0.000 0.433 284 F N 0.015 119.972 119.950 0.012 0.000 2.161 284 F HA -0.172 4.356 4.527 0.003 0.000 0.300 284 F C 2.696 178.470 175.800 -0.044 0.000 1.089 284 F CA 1.258 59.258 58.000 -0.001 0.000 1.282 284 F CB -1.645 37.368 39.000 0.021 0.000 1.010 284 F HN 0.117 nan 8.300 nan 0.000 0.485 285 S N 0.106 115.885 115.700 0.131 0.000 2.383 285 S HA -0.120 4.352 4.470 0.003 0.000 0.227 285 S C 2.065 176.644 174.600 -0.035 0.000 1.026 285 S CA 0.736 58.959 58.200 0.038 0.000 0.981 285 S CB -0.421 62.789 63.200 0.017 0.000 0.818 285 S HN 0.113 nan 8.310 nan 0.000 0.472 286 L N 1.529 122.683 121.223 -0.116 0.000 2.056 286 L HA 0.070 4.412 4.340 0.003 0.000 0.207 286 L C 2.068 178.858 176.870 -0.135 0.000 1.078 286 L CA 1.330 56.042 54.840 -0.213 0.000 0.749 286 L CB -1.162 40.603 42.059 -0.489 0.000 0.901 286 L HN 0.329 nan 8.230 nan 0.000 0.433 287 I N -0.858 119.672 120.570 -0.066 0.000 2.202 287 I HA -0.242 3.930 4.170 0.003 0.000 0.242 287 I C 2.567 178.670 176.117 -0.024 0.000 1.091 287 I CA 1.063 62.349 61.300 -0.022 0.000 1.368 287 I CB -0.532 37.497 38.000 0.049 0.000 1.058 287 I HN 0.169 nan 8.210 nan 0.000 0.410 288 A N 0.973 123.786 122.820 -0.011 0.000 1.940 288 A HA -0.212 4.110 4.320 0.003 0.000 0.219 288 A C 2.401 179.965 177.584 -0.033 0.000 1.176 288 A CA 2.214 54.235 52.037 -0.027 0.000 0.631 288 A CB -0.749 18.239 19.000 -0.019 0.000 0.814 288 A HN 0.543 nan 8.150 nan 0.000 0.446 289 S N -2.110 113.567 115.700 -0.038 0.000 2.562 289 S HA 0.364 4.835 4.470 0.003 0.000 0.221 289 S C 1.431 176.005 174.600 -0.043 0.000 0.975 289 S CA 1.043 59.219 58.200 -0.040 0.000 0.918 289 S CB -0.264 62.910 63.200 -0.044 0.000 0.772 289 S HN 1.932 nan 8.310 nan 0.000 0.531 290 G N 0.393 109.165 108.800 -0.048 0.000 2.159 290 G HA2 -0.279 3.682 3.960 0.003 0.000 0.256 290 G HA3 -0.279 3.682 3.960 0.003 0.000 0.256 290 G C 0.645 175.512 174.900 -0.054 0.000 0.977 290 G CA 0.236 45.310 45.100 -0.044 0.000 0.652 290 G HN 0.539 nan 8.290 nan 0.000 0.531 291 V N 0.141 120.007 119.914 -0.079 0.000 2.548 291 V HA 0.190 4.312 4.120 0.003 0.000 0.249 291 V C 1.467 177.497 176.094 -0.106 0.000 1.055 291 V CA 1.774 64.016 62.300 -0.097 0.000 1.065 291 V CB -0.044 31.696 31.823 -0.139 0.000 0.681 291 V HN 0.492 nan 8.190 nan 0.000 0.462 292 I N 0.508 121.008 120.570 -0.118 0.000 2.411 292 I HA 0.216 4.388 4.170 0.003 0.000 0.284 292 I C -0.490 175.600 176.117 -0.045 0.000 1.012 292 I CA -0.291 60.953 61.300 -0.093 0.000 1.119 292 I CB 1.610 39.520 38.000 -0.149 0.000 1.261 292 I HN -0.106 nan 8.210 nan 0.000 0.448 293 K N 4.455 124.842 120.400 -0.022 0.000 2.156 293 K HA 0.450 4.772 4.320 0.003 0.000 0.271 293 K C 0.231 176.838 176.600 0.010 0.000 0.995 293 K CA -0.590 55.693 56.287 -0.008 0.000 0.890 293 K CB 2.014 34.510 32.500 -0.008 0.000 1.073 293 K HN 0.561 nan 8.250 nan 0.000 0.454 294 V N -1.932 117.994 119.914 0.019 0.000 2.967 294 V HA 0.290 4.411 4.120 0.003 0.000 0.364 294 V C -0.461 175.653 176.094 0.034 0.000 1.373 294 V CA -0.813 61.510 62.300 0.038 0.000 1.193 294 V CB 0.178 32.038 31.823 0.062 0.000 1.236 294 V HN 0.708 nan 8.190 nan 0.000 0.582 295 D N 1.855 122.266 120.400 0.020 0.000 2.383 295 D HA 0.269 4.910 4.640 0.003 0.000 0.252 295 D C 0.102 176.412 176.300 0.016 0.000 1.166 295 D CA 0.395 54.403 54.000 0.014 0.000 0.879 295 D CB 2.940 43.742 40.800 0.003 0.000 1.164 295 D HN 0.346 nan 8.370 nan 0.000 0.462 296 V N 1.778 121.701 119.914 0.016 0.000 2.546 296 V HA 0.435 4.556 4.120 0.003 0.000 0.284 296 V C 0.116 176.205 176.094 -0.007 0.000 1.050 296 V CA -0.667 61.641 62.300 0.013 0.000 0.981 296 V CB 1.093 32.928 31.823 0.020 0.000 0.990 296 V HN 0.656 nan 8.190 nan 0.000 0.474 297 A N 4.470 127.284 122.820 -0.010 0.000 2.540 297 A HA 0.181 4.503 4.320 0.003 0.000 0.239 297 A C 1.095 178.645 177.584 -0.057 0.000 1.061 297 A CA 0.493 52.515 52.037 -0.025 0.000 0.758 297 A CB 0.011 19.000 19.000 -0.018 0.000 0.991 297 A HN 1.113 nan 8.150 nan 0.000 0.502 298 E N 1.070 121.235 120.200 -0.059 0.000 2.160 298 E HA -0.225 4.127 4.350 0.003 0.000 0.195 298 E C 2.063 178.580 176.600 -0.138 0.000 0.991 298 E CA 2.001 58.352 56.400 -0.083 0.000 0.810 298 E CB -0.031 29.633 29.700 -0.060 0.000 0.742 298 E HN 0.788 nan 8.360 nan 0.000 0.466 299 Q N -0.091 119.631 119.800 -0.130 0.000 2.472 299 Q HA -0.110 4.232 4.340 0.003 0.000 0.208 299 Q C 0.859 176.652 176.000 -0.345 0.000 0.958 299 Q CA 0.880 56.572 55.803 -0.186 0.000 0.932 299 Q CB 0.018 28.699 28.738 -0.096 0.000 1.007 299 Q HN 0.403 nan 8.270 nan 0.000 0.508 300 Q N 0.581 120.204 119.800 -0.295 0.000 2.204 300 Q HA 0.221 4.563 4.340 0.003 0.000 0.209 300 Q C -0.579 175.164 176.000 -0.428 0.000 0.861 300 Q CA -0.028 55.574 55.803 -0.334 0.000 0.971 300 Q CB 0.675 29.393 28.738 -0.034 0.000 1.095 300 Q HN 0.207 nan 8.270 nan 0.000 0.486 301 K N 0.745 120.839 120.400 -0.510 0.000 2.339 301 K HA 0.362 4.684 4.320 0.003 0.000 0.264 301 K C -1.377 174.974 176.600 -0.415 0.000 0.986 301 K CA -0.369 55.746 56.287 -0.286 0.000 0.866 301 K CB 1.139 33.552 32.500 -0.145 0.000 1.103 301 K HN -0.051 nan 8.250 nan 0.000 0.441 302 Y N 1.671 121.954 120.300 -0.028 0.000 2.524 302 Y HA 0.368 4.919 4.550 0.002 0.000 0.344 302 Y C -2.289 173.584 175.900 -0.046 0.000 1.012 302 Y CA -2.962 55.118 58.100 -0.034 0.000 1.068 302 Y CB 1.019 39.453 38.460 -0.042 0.000 1.249 302 Y HN 0.452 nan 8.280 nan 0.000 0.468 303 P HA 0.022 nan 4.420 nan 0.000 0.274 303 P C 0.607 177.925 177.300 0.031 0.000 1.231 303 P CA -0.292 62.840 63.100 0.053 0.000 0.790 303 P CB 0.895 32.622 31.700 0.044 0.000 0.951 304 L N 4.411 125.633 121.223 -0.003 0.000 2.043 304 L HA -0.238 4.104 4.340 0.003 0.000 0.212 304 L C 1.973 178.823 176.870 -0.033 0.000 1.075 304 L CA 2.092 56.908 54.840 -0.040 0.000 0.752 304 L CB -1.225 40.824 42.059 -0.017 0.000 0.891 304 L HN 0.352 nan 8.230 nan 0.000 0.432 305 K N -1.857 118.542 120.400 -0.002 0.000 2.281 305 K HA -0.154 4.168 4.320 0.003 0.000 0.203 305 K C 0.871 177.463 176.600 -0.013 0.000 1.046 305 K CA 1.555 57.844 56.287 0.003 0.000 0.938 305 K CB -0.476 32.034 32.500 0.016 0.000 0.737 305 K HN 0.239 nan 8.250 nan 0.000 0.458 306 D N 0.823 121.214 120.400 -0.014 0.000 2.352 306 D HA 0.191 4.833 4.640 0.003 0.000 0.236 306 D C 1.252 177.476 176.300 -0.127 0.000 1.148 306 D CA 0.176 54.159 54.000 -0.029 0.000 0.844 306 D CB 0.427 41.259 40.800 0.053 0.000 0.933 306 D HN 0.373 nan 8.370 nan 0.000 0.507 307 A N 0.205 122.935 122.820 -0.149 0.000 1.948 307 A HA -0.284 4.037 4.320 0.003 0.000 0.220 307 A C 2.059 179.475 177.584 -0.279 0.000 1.177 307 A CA 1.508 53.401 52.037 -0.239 0.000 0.636 307 A CB -0.448 18.452 19.000 -0.166 0.000 0.815 307 A HN 0.338 nan 8.150 nan 0.000 0.449 308 Q N -0.729 118.954 119.800 -0.196 0.000 2.061 308 Q HA -0.220 4.122 4.340 0.003 0.000 0.204 308 Q C 2.384 178.299 176.000 -0.141 0.000 0.984 308 Q CA 1.781 57.485 55.803 -0.164 0.000 0.846 308 Q CB -0.127 28.555 28.738 -0.093 0.000 0.902 308 Q HN 0.683 nan 8.270 nan 0.000 0.421 309 R N -0.495 119.916 120.500 -0.149 0.000 2.073 309 R HA -0.117 4.225 4.340 0.003 0.000 0.234 309 R C 2.321 178.446 176.300 -0.290 0.000 1.134 309 R CA 1.158 57.174 56.100 -0.140 0.000 0.952 309 R CB -0.352 29.910 30.300 -0.064 0.000 0.850 309 R HN 0.347 nan 8.270 nan 0.000 0.433 310 A N 0.306 122.751 122.820 -0.625 0.000 1.892 310 A HA -0.240 4.082 4.320 0.003 0.000 0.218 310 A C 1.843 179.260 177.584 -0.277 0.000 1.188 310 A CA 1.619 53.101 52.037 -0.925 0.000 0.631 310 A CB -0.932 17.470 19.000 -0.997 0.000 0.822 310 A HN 0.477 nan 8.150 nan 0.000 0.447 311 H N -1.003 117.887 119.070 -0.300 0.000 2.357 311 H HA -0.102 4.455 4.556 0.003 0.000 0.301 311 H C 2.228 177.447 175.328 -0.181 0.000 1.082 311 H CA 1.319 57.232 56.048 -0.224 0.000 1.342 311 H CB 0.080 29.727 29.762 -0.192 0.000 1.389 311 H HN 0.660 nan 8.280 nan 0.000 0.511 312 E N 0.703 120.892 120.200 -0.017 0.000 2.038 312 E HA -0.176 4.175 4.350 0.003 0.000 0.195 312 E C 2.296 178.887 176.600 -0.016 0.000 1.000 312 E CA 1.209 57.596 56.400 -0.022 0.000 0.803 312 E CB -0.029 29.661 29.700 -0.017 0.000 0.750 312 E HN 0.459 nan 8.360 nan 0.000 0.448 313 I N 0.748 121.309 120.570 -0.014 0.000 2.226 313 I HA -0.252 3.920 4.170 0.003 0.000 0.245 313 I C 2.556 178.697 176.117 0.040 0.000 1.100 313 I CA 0.517 61.839 61.300 0.036 0.000 1.374 313 I CB -0.201 37.859 38.000 0.101 0.000 1.057 313 I HN 0.133 nan 8.210 nan 0.000 0.413 314 L N 1.035 122.252 121.223 -0.009 0.000 2.046 314 L HA -0.197 4.144 4.340 0.003 0.000 0.208 314 L C 2.304 179.201 176.870 0.044 0.000 1.077 314 L CA 1.931 56.771 54.840 0.000 0.000 0.747 314 L CB -0.571 41.396 42.059 -0.153 0.000 0.896 314 L HN 0.178 nan 8.230 nan 0.000 0.432 315 E N -1.010 119.163 120.200 -0.045 0.000 2.347 315 E HA -0.123 4.229 4.350 0.003 0.000 0.196 315 E C 2.021 178.669 176.600 0.081 0.000 1.008 315 E CA 0.929 57.342 56.400 0.022 0.000 0.852 315 E CB -0.097 29.564 29.700 -0.065 0.000 0.783 315 E HN 0.693 nan 8.360 nan 0.000 0.505 316 S N 0.273 116.009 115.700 0.060 0.000 2.562 316 S HA -0.009 4.463 4.470 0.003 0.000 0.221 316 S C 0.905 175.549 174.600 0.075 0.000 0.975 316 S CA 0.059 58.294 58.200 0.059 0.000 0.918 316 S CB -0.014 63.214 63.200 0.047 0.000 0.772 316 S HN 0.221 nan 8.310 nan 0.000 0.531 317 R N -0.872 119.689 120.500 0.102 0.000 3.963 317 R HA -0.160 4.182 4.340 0.003 0.000 0.394 317 R C 0.840 177.194 176.300 0.091 0.000 1.131 317 R CA 0.663 56.826 56.100 0.105 0.000 1.059 317 R CB -2.385 27.967 30.300 0.087 0.000 1.614 317 R HN 0.551 nan 8.270 nan 0.000 0.546 318 A N 0.926 123.797 122.820 0.085 0.000 2.327 318 A HA 0.135 4.457 4.320 0.003 0.000 0.228 318 A C 0.911 178.545 177.584 0.083 0.000 1.275 318 A CA 0.898 52.981 52.037 0.076 0.000 0.875 318 A CB -0.112 18.929 19.000 0.068 0.000 0.925 318 A HN 0.415 nan 8.150 nan 0.000 0.493 319 T N -2.946 111.666 114.554 0.097 0.000 2.950 319 T HA 0.687 5.039 4.350 0.003 0.000 0.288 319 T C -0.631 174.122 174.700 0.088 0.000 1.035 319 T CA -0.747 61.413 62.100 0.098 0.000 1.028 319 T CB 1.504 70.446 68.868 0.124 0.000 1.109 319 T HN 0.278 nan 8.240 nan 0.000 0.514 320 Q N 0.053 119.899 119.800 0.077 0.000 2.331 320 Q HA 0.577 4.918 4.340 0.003 0.000 0.272 320 Q C 0.360 176.402 176.000 0.070 0.000 1.062 320 Q CA -0.669 55.175 55.803 0.068 0.000 0.806 320 Q CB 2.177 30.944 28.738 0.049 0.000 1.312 320 Q HN 1.374 nan 8.270 nan 0.000 0.431 321 G N 1.465 110.310 108.800 0.075 0.000 2.601 321 G HA2 -0.246 3.716 3.960 0.003 0.000 0.252 321 G HA3 -0.246 3.716 3.960 0.003 0.000 0.252 321 G C -0.452 174.504 174.900 0.094 0.000 1.294 321 G CA -0.299 44.846 45.100 0.076 0.000 0.912 321 G HN 0.572 nan 8.290 nan 0.000 0.574 322 S N -0.560 115.194 115.700 0.090 0.000 2.672 322 S HA 0.769 5.241 4.470 0.003 0.000 0.276 322 S C 0.230 174.892 174.600 0.103 0.000 1.207 322 S CA 0.120 58.383 58.200 0.104 0.000 1.002 322 S CB 1.698 64.961 63.200 0.104 0.000 0.998 322 S HN 1.017 nan 8.310 nan 0.000 0.542 323 S N 0.684 116.460 115.700 0.127 0.000 2.600 323 S HA 0.715 5.187 4.470 0.003 0.000 0.300 323 S C -0.973 173.710 174.600 0.139 0.000 1.087 323 S CA -0.735 57.564 58.200 0.164 0.000 0.965 323 S CB 0.792 64.151 63.200 0.265 0.000 1.089 323 S HN 0.493 nan 8.310 nan 0.000 0.496 324 L N 1.771 123.079 121.223 0.142 0.000 2.388 324 L HA 0.597 4.939 4.340 0.003 0.000 0.264 324 L C -1.342 175.595 176.870 0.112 0.000 0.998 324 L CA -0.739 54.156 54.840 0.092 0.000 0.817 324 L CB 1.638 43.728 42.059 0.052 0.000 1.338 324 L HN 0.389 nan 8.230 nan 0.000 0.414 325 L N 3.032 124.263 121.223 0.012 0.000 2.307 325 L HA 0.517 4.859 4.340 0.003 0.000 0.284 325 L C -0.977 175.878 176.870 -0.025 0.000 1.023 325 L CA -0.595 54.227 54.840 -0.030 0.000 0.810 325 L CB 2.003 43.926 42.059 -0.226 0.000 1.231 325 L HN 0.382 nan 8.230 nan 0.000 0.423 326 I N 5.701 126.270 120.570 -0.001 0.000 2.362 326 I HA 0.392 4.564 4.170 0.003 0.000 0.289 326 I C -1.924 174.189 176.117 -0.008 0.000 0.994 326 I CA -1.694 59.602 61.300 -0.006 0.000 1.158 326 I CB 1.428 39.429 38.000 0.002 0.000 1.315 326 I HN 0.368 nan 8.210 nan 0.000 0.451 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 327 P CB 0.000 31.703 31.700 0.005 0.000 0.726