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 3h9q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXNN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC XXXXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 D N 2.742 123.078 120.400 -0.106 0.000 2.340 2 D HA 0.497 5.136 4.640 -0.000 0.000 0.251 2 D C -1.493 174.702 176.300 -0.174 0.000 1.080 2 D CA 0.342 54.341 54.000 -0.001 0.000 0.971 2 D CB 0.962 41.791 40.800 0.049 0.000 1.137 2 D HN 0.477 nan 8.370 nan 0.000 0.475 3 Y N -0.479 119.928 120.300 0.178 0.000 2.477 3 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 3 Y C 0.029 176.002 175.900 0.122 0.000 0.981 3 Y CA -0.764 57.376 58.100 0.067 0.000 1.033 3 Y CB 1.769 40.197 38.460 -0.053 0.000 1.245 3 Y HN 0.045 nan 8.280 nan 0.000 0.455 4 I N 3.412 124.093 120.570 0.185 0.000 2.740 4 I HA 0.325 4.495 4.170 -0.000 0.000 0.303 4 I C -1.138 175.046 176.117 0.112 0.000 1.044 4 I CA -1.227 60.178 61.300 0.175 0.000 1.064 4 I CB 2.120 40.192 38.000 0.119 0.000 1.249 4 I HN 0.347 nan 8.210 nan 0.000 0.433 5 L N 3.517 124.816 121.223 0.127 0.000 2.331 5 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 5 L C 0.541 177.375 176.870 -0.060 0.000 1.106 5 L CA 0.327 55.198 54.840 0.051 0.000 0.824 5 L CB 1.028 43.143 42.059 0.093 0.000 1.142 5 L HN 0.678 nan 8.230 nan 0.000 0.443 6 G N 3.308 111.975 108.800 -0.223 0.000 2.483 6 G HA2 0.138 4.098 3.960 -0.000 0.000 0.248 6 G HA3 0.138 4.098 3.960 -0.000 0.000 0.248 6 G C 0.532 175.105 174.900 -0.545 0.000 1.248 6 G CA -0.450 44.322 45.100 -0.546 0.000 0.838 6 G HN 0.840 nan 8.290 nan 0.000 0.566 7 R N 0.524 120.833 120.500 -0.318 0.000 2.237 7 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 7 R C 1.467 177.699 176.300 -0.113 0.000 1.080 7 R CA 1.207 57.230 56.100 -0.127 0.000 0.995 7 R CB -0.271 30.040 30.300 0.018 0.000 0.875 7 R HN 0.820 nan 8.270 nan 0.000 0.462 8 Y N -1.517 118.808 120.300 0.043 0.000 2.495 8 Y HA 0.255 4.805 4.550 -0.000 0.000 0.293 8 Y C -0.033 175.867 175.900 -0.001 0.000 1.186 8 Y CA -1.229 56.887 58.100 0.027 0.000 1.266 8 Y CB -0.434 38.047 38.460 0.035 0.000 1.101 8 Y HN -0.173 nan 8.280 nan 0.000 0.517 9 V N -0.556 119.237 119.914 -0.201 0.000 2.304 9 V HA 0.428 4.548 4.120 -0.000 0.000 0.269 9 V C -0.075 175.937 176.094 -0.138 0.000 1.036 9 V CA -1.399 60.784 62.300 -0.195 0.000 0.840 9 V CB 0.491 32.134 31.823 -0.299 0.000 1.036 9 V HN 0.214 nan 8.190 nan 0.000 0.466 10 K N 4.556 124.899 120.400 -0.095 0.000 2.107 10 K HA 0.724 5.044 4.320 -0.000 0.000 0.251 10 K C -0.752 175.817 176.600 -0.052 0.000 1.012 10 K CA -0.667 55.591 56.287 -0.048 0.000 0.920 10 K CB 1.659 34.153 32.500 -0.010 0.000 1.033 10 K HN 0.699 nan 8.250 nan 0.000 0.478 11 I N 1.073 121.650 120.570 0.011 0.000 2.548 11 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 11 I C -1.264 174.954 176.117 0.169 0.000 1.103 11 I CA -0.656 60.695 61.300 0.085 0.000 1.049 11 I CB 2.083 40.094 38.000 0.019 0.000 1.232 11 I HN 0.606 nan 8.210 nan 0.000 0.429 12 A N 5.194 128.164 122.820 0.250 0.000 2.381 12 A HA 0.742 5.062 4.320 -0.000 0.000 0.299 12 A C -0.702 177.012 177.584 0.217 0.000 1.049 12 A CA -0.671 51.490 52.037 0.206 0.000 0.715 12 A CB 1.589 20.645 19.000 0.094 0.000 1.222 12 A HN 0.689 nan 8.150 nan 0.000 0.428 13 R N 1.427 122.021 120.500 0.157 0.000 2.449 13 R HA 0.414 4.754 4.340 -0.000 0.000 0.296 13 R C -1.462 174.798 176.300 -0.066 0.000 1.047 13 R CA 0.565 56.583 56.100 -0.138 0.000 1.018 13 R CB -0.379 29.875 30.300 -0.075 0.000 0.962 13 R HN 0.723 nan 8.270 nan 0.000 0.428 14 Y N 4.315 124.404 120.300 -0.351 0.000 2.482 14 Y HA 0.421 4.970 4.550 -0.001 0.000 0.334 14 Y C 0.692 176.448 175.900 -0.240 0.000 1.091 14 Y CA 0.372 58.294 58.100 -0.297 0.000 1.027 14 Y CB 1.596 39.821 38.460 -0.392 0.000 1.306 14 Y HN 0.880 nan 8.280 nan 0.000 0.446 15 G N 2.626 111.148 108.800 -0.463 0.000 2.629 15 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.313 15 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.313 15 G C 0.955 175.818 174.900 -0.062 0.000 1.217 15 G CA 1.048 46.026 45.100 -0.203 0.000 0.994 15 G HN 1.526 nan 8.290 nan 0.000 0.549 16 S N 0.442 116.178 115.700 0.060 0.000 2.556 16 S HA 0.565 5.035 4.470 -0.000 0.000 0.216 16 S C 1.151 175.709 174.600 -0.069 0.000 0.970 16 S CA 0.904 59.094 58.200 -0.017 0.000 0.912 16 S CB 0.701 63.894 63.200 -0.012 0.000 0.790 16 S HN 2.079 nan 8.310 nan 0.000 0.504 17 G N 0.053 108.803 108.800 -0.084 0.000 3.255 17 G HA2 0.676 4.636 3.960 -0.000 0.000 0.161 17 G HA3 0.676 4.636 3.960 -0.000 0.000 0.161 17 G C -0.449 173.951 174.900 -0.833 0.000 1.173 17 G CA -0.130 44.760 45.100 -0.350 0.000 1.106 17 G HN 0.705 nan 8.290 nan 0.000 0.650 18 G N -1.177 106.946 108.800 -1.128 0.000 2.708 18 G HA2 0.589 4.549 3.960 -0.000 0.000 0.289 18 G HA3 0.589 4.549 3.960 -0.000 0.000 0.289 18 G C -1.550 173.373 174.900 0.040 0.000 1.416 18 G CA -0.755 43.727 45.100 -1.029 0.000 0.829 18 G HN 0.530 nan 8.290 nan 0.000 0.480 19 L N 0.009 121.365 121.223 0.222 0.000 2.322 19 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 19 L C -0.527 176.515 176.870 0.287 0.000 1.036 19 L CA -1.091 53.861 54.840 0.187 0.000 0.807 19 L CB 2.035 44.063 42.059 -0.052 0.000 1.226 19 L HN 0.166 nan 8.230 nan 0.000 0.433 20 V N 1.916 121.949 119.914 0.199 0.000 2.380 20 V HA 0.796 4.916 4.120 -0.000 0.000 0.286 20 V C 0.261 176.155 176.094 -0.334 0.000 1.015 20 V CA -0.324 61.971 62.300 -0.008 0.000 0.834 20 V CB 0.934 32.850 31.823 0.155 0.000 1.009 20 V HN 1.038 nan 8.190 nan 0.000 0.428 21 G N 3.533 112.097 108.800 -0.394 0.000 2.662 21 G HA2 0.382 4.342 3.960 -0.000 0.000 0.686 21 G HA3 0.382 4.342 3.960 -0.000 0.000 0.686 21 G C -0.189 174.681 174.900 -0.051 0.000 1.271 21 G CA -0.277 44.615 45.100 -0.347 0.000 0.816 21 G HN 1.312 nan 8.290 nan 0.000 0.608 22 G N -1.080 107.740 108.800 0.034 0.000 2.537 22 G HA2 1.056 5.016 3.960 -0.000 0.000 0.308 22 G HA3 1.056 5.016 3.960 -0.000 0.000 0.308 22 G C 0.790 175.734 174.900 0.072 0.000 1.237 22 G CA 1.114 46.242 45.100 0.047 0.000 0.968 22 G HN 2.718 nan 8.290 nan 0.000 0.481 23 G N -0.533 108.300 108.800 0.055 0.000 2.527 23 G HA2 0.238 4.198 3.960 -0.000 0.000 0.227 23 G HA3 0.238 4.198 3.960 -0.000 0.000 0.227 23 G C 1.267 176.209 174.900 0.069 0.000 1.291 23 G CA 0.469 45.605 45.100 0.060 0.000 0.904 23 G HN 1.833 nan 8.290 nan 0.000 0.577 24 G N -0.370 108.476 108.800 0.076 0.000 2.471 24 G HA2 0.082 4.042 3.960 -0.000 0.000 0.219 24 G HA3 0.082 4.042 3.960 -0.000 0.000 0.219 24 G C 1.257 176.206 174.900 0.082 0.000 1.125 24 G CA 1.464 46.614 45.100 0.083 0.000 0.775 24 G HN 0.674 nan 8.290 nan 0.000 0.548 25 K N 0.717 121.173 120.400 0.092 0.000 2.469 25 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 25 K C 0.302 177.053 176.600 0.251 0.000 1.028 25 K CA -0.256 56.102 56.287 0.117 0.000 1.170 25 K CB 0.417 32.969 32.500 0.087 0.000 0.874 25 K HN 0.380 nan 8.250 nan 0.000 0.507 26 E N 2.389 122.699 120.200 0.183 0.000 2.406 26 E HA -0.065 4.284 4.350 -0.000 0.000 0.258 26 E C -0.447 176.278 176.600 0.209 0.000 1.043 26 E CA 0.156 56.660 56.400 0.173 0.000 0.929 26 E CB 0.493 30.235 29.700 0.070 0.000 0.969 26 E HN 0.022 nan 8.360 nan 0.000 0.462 27 Q N 2.897 122.888 119.800 0.318 0.000 2.235 27 Q HA 0.164 4.504 4.340 -0.000 0.000 0.256 27 Q C -0.939 175.277 176.000 0.359 0.000 0.951 27 Q CA -0.558 55.466 55.803 0.369 0.000 0.890 27 Q CB 1.423 30.525 28.738 0.607 0.000 1.279 27 Q HN 0.570 nan 8.270 nan 0.000 0.444 28 Y N 1.888 122.278 120.300 0.150 0.000 2.863 28 Y HA 0.268 4.818 4.550 -0.001 0.000 0.348 28 Y C -1.034 174.923 175.900 0.096 0.000 1.028 28 Y CA -1.472 56.676 58.100 0.080 0.000 1.213 28 Y CB 0.266 38.731 38.460 0.009 0.000 1.120 28 Y HN 0.243 nan 8.280 nan 0.000 0.598 29 V N 5.472 125.539 119.914 0.254 0.000 2.409 29 V HA 0.155 4.275 4.120 -0.000 0.000 0.270 29 V C 1.248 177.291 176.094 -0.084 0.000 1.019 29 V CA 1.167 63.503 62.300 0.059 0.000 1.066 29 V CB -0.192 31.714 31.823 0.137 0.000 1.021 29 V HN 0.828 nan 8.190 nan 0.000 0.476 30 E N 3.862 123.883 120.200 -0.298 0.000 2.418 30 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 30 E C 1.029 177.555 176.600 -0.122 0.000 1.026 30 E CA 0.498 56.704 56.400 -0.322 0.000 0.862 30 E CB -0.057 29.405 29.700 -0.398 0.000 0.799 30 E HN 0.700 nan 8.360 nan 0.000 0.518 31 N N 0.701 119.362 118.700 -0.065 0.000 2.414 31 N HA 0.137 4.877 4.740 -0.000 0.000 0.256 31 N C 0.761 176.298 175.510 0.045 0.000 1.029 31 N CA -0.280 52.762 53.050 -0.014 0.000 0.948 31 N CB 1.359 39.841 38.487 -0.008 0.000 1.102 31 N HN 0.172 nan 8.380 nan 0.000 0.496 32 L N 6.283 127.529 121.223 0.038 0.000 2.013 32 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 32 L C 2.443 179.421 176.870 0.181 0.000 1.073 32 L CA 1.971 56.870 54.840 0.099 0.000 0.753 32 L CB -0.858 41.232 42.059 0.052 0.000 0.890 32 L HN 0.602 nan 8.230 nan 0.000 0.432 33 V N -1.511 118.467 119.914 0.107 0.000 2.626 33 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 33 V C 2.395 178.540 176.094 0.084 0.000 1.067 33 V CA 2.341 64.695 62.300 0.091 0.000 1.081 33 V CB -0.697 31.159 31.823 0.054 0.000 0.686 33 V HN 0.450 nan 8.190 nan 0.000 0.468 34 L N -1.414 119.856 121.223 0.079 0.000 2.044 34 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 34 L C 2.235 179.137 176.870 0.053 0.000 1.075 34 L CA 2.262 57.122 54.840 0.034 0.000 0.747 34 L CB -0.758 41.300 42.059 -0.002 0.000 0.903 34 L HN 0.670 nan 8.230 nan 0.000 0.435 35 W N 1.150 122.402 121.300 -0.081 0.000 2.317 35 W HA -0.243 4.417 4.660 0.000 0.000 0.318 35 W C 2.382 178.877 176.519 -0.040 0.000 1.227 35 W CA 2.468 59.773 57.345 -0.067 0.000 1.269 35 W CB -0.236 29.215 29.460 -0.014 0.000 1.155 35 W HN 0.279 nan 8.180 nan 0.000 0.484 36 E N -0.414 119.852 120.200 0.110 0.000 2.085 36 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 36 E C 1.856 178.378 176.600 -0.130 0.000 0.994 36 E CA 1.396 57.742 56.400 -0.090 0.000 0.801 36 E CB -0.649 29.091 29.700 0.066 0.000 0.743 36 E HN 0.319 nan 8.360 nan 0.000 0.453 37 N N 0.611 119.283 118.700 -0.047 0.000 2.453 37 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 37 N C 1.714 177.194 175.510 -0.051 0.000 1.041 37 N CA 0.748 53.784 53.050 -0.023 0.000 0.900 37 N CB 0.109 38.608 38.487 0.020 0.000 0.961 37 N HN 0.260 nan 8.380 nan 0.000 0.443 38 I N 0.541 121.032 120.570 -0.131 0.000 2.400 38 I HA -0.114 4.055 4.170 -0.000 0.000 0.248 38 I C 1.945 177.977 176.117 -0.141 0.000 1.109 38 I CA 0.451 61.672 61.300 -0.131 0.000 1.425 38 I CB -0.019 37.852 38.000 -0.215 0.000 1.094 38 I HN -0.030 nan 8.210 nan 0.000 0.425 39 I N 1.823 122.210 120.570 -0.305 0.000 2.208 39 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 39 I C 3.119 179.165 176.117 -0.120 0.000 1.097 39 I CA 1.940 63.063 61.300 -0.294 0.000 1.363 39 I CB -1.589 36.118 38.000 -0.487 0.000 1.051 39 I HN 0.226 nan 8.210 nan 0.000 0.413 40 K N 1.190 121.526 120.400 -0.105 0.000 2.103 40 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 40 K C 2.116 178.775 176.600 0.098 0.000 1.048 40 K CA 2.117 58.391 56.287 -0.022 0.000 0.930 40 K CB -1.749 30.743 32.500 -0.013 0.000 0.716 40 K HN 0.668 nan 8.250 nan 0.000 0.444 41 T N -2.192 112.428 114.554 0.110 0.000 2.809 41 T HA 0.216 4.566 4.350 -0.000 0.000 0.260 41 T C 2.394 177.247 174.700 0.254 0.000 1.039 41 T CA 1.352 63.562 62.100 0.183 0.000 1.141 41 T CB -0.503 68.400 68.868 0.059 0.000 0.869 41 T HN 0.509 nan 8.240 nan 0.000 0.437 42 A N 0.581 123.552 122.820 0.252 0.000 1.986 42 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 42 A C 2.173 179.922 177.584 0.276 0.000 1.171 42 A CA 1.789 54.013 52.037 0.312 0.000 0.640 42 A CB -1.370 17.724 19.000 0.158 0.000 0.811 42 A HN 0.629 nan 8.150 nan 0.000 0.451 43 Y N -0.002 120.325 120.300 0.044 0.000 2.224 43 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 43 Y C 2.455 178.336 175.900 -0.032 0.000 1.146 43 Y CA 1.315 59.415 58.100 -0.001 0.000 1.182 43 Y CB -0.636 37.805 38.460 -0.032 0.000 0.983 43 Y HN 0.389 nan 8.280 nan 0.000 0.524 44 C N -0.266 119.013 119.300 -0.036 0.000 2.449 44 C HA -0.085 4.375 4.460 -0.000 0.000 0.283 44 C C 1.921 176.652 174.990 -0.431 0.000 1.453 44 C CA 0.683 59.515 59.018 -0.310 0.000 1.779 44 C CB -1.990 25.483 27.740 -0.446 0.000 1.779 44 C HN 0.485 nan 8.230 nan 0.000 0.546 45 F N -0.603 119.381 119.950 0.057 0.000 2.678 45 F HA 0.328 4.855 4.527 -0.000 0.000 0.305 45 F C 1.799 177.609 175.800 0.018 0.000 1.090 45 F CA -0.296 57.748 58.000 0.072 0.000 1.272 45 F CB -0.655 38.427 39.000 0.135 0.000 1.060 45 F HN 0.102 nan 8.300 nan 0.000 0.576 46 I N 0.173 120.788 120.570 0.074 0.000 2.194 46 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 46 I C 1.084 177.214 176.117 0.023 0.000 1.093 46 I CA 1.449 62.757 61.300 0.013 0.000 1.355 46 I CB -0.566 37.374 38.000 -0.100 0.000 1.046 46 I HN 0.122 nan 8.210 nan 0.000 0.413 47 T N -1.604 112.952 114.554 0.004 0.000 2.859 47 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 47 T C -2.498 172.255 174.700 0.088 0.000 1.005 47 T CA -2.285 59.829 62.100 0.023 0.000 1.025 47 T CB 1.415 70.270 68.868 -0.022 0.000 0.977 47 T HN -0.227 nan 8.240 nan 0.000 0.458 48 P HA 0.193 nan 4.420 nan 0.000 0.263 48 P C -0.561 176.840 177.300 0.167 0.000 1.168 48 P CA 0.392 63.583 63.100 0.152 0.000 0.759 48 P CB 0.336 32.091 31.700 0.092 0.000 0.782 49 S N 1.597 117.475 115.700 0.295 0.000 2.563 49 S HA 0.477 4.947 4.470 -0.000 0.000 0.279 49 S C -0.396 174.471 174.600 0.445 0.000 1.155 49 S CA -0.623 57.733 58.200 0.260 0.000 0.928 49 S CB 0.464 63.723 63.200 0.099 0.000 1.107 49 S HN 0.365 nan 8.310 nan 0.000 0.462 50 S N 3.876 119.758 115.700 0.303 0.000 2.617 50 S HA 0.312 4.782 4.470 -0.000 0.000 0.259 50 S C 0.902 175.754 174.600 0.420 0.000 1.301 50 S CA -0.279 58.146 58.200 0.375 0.000 0.984 50 S CB -0.061 63.270 63.200 0.218 0.000 0.954 50 S HN 0.942 nan 8.310 nan 0.000 0.572 51 Y N 1.910 122.368 120.300 0.264 0.000 2.036 51 Y HA -0.226 4.324 4.550 -0.000 0.000 0.273 51 Y C 3.002 178.932 175.900 0.049 0.000 1.135 51 Y CA 2.977 61.102 58.100 0.042 0.000 1.106 51 Y CB -1.410 36.941 38.460 -0.181 0.000 0.976 51 Y HN 0.968 nan 8.280 nan 0.000 0.483 52 T N -0.779 113.854 114.554 0.131 0.000 2.580 52 T HA -0.337 4.013 4.350 -0.000 0.000 0.265 52 T C 2.114 176.735 174.700 -0.133 0.000 1.063 52 T CA 2.113 64.199 62.100 -0.023 0.000 1.170 52 T CB -1.518 67.394 68.868 0.074 0.000 0.863 52 T HN 0.476 nan 8.240 nan 0.000 0.418 53 A N 2.062 124.853 122.820 -0.048 0.000 2.009 53 A HA 0.064 4.384 4.320 -0.000 0.000 0.222 53 A C 2.755 180.248 177.584 -0.152 0.000 1.175 53 A CA 2.601 54.595 52.037 -0.072 0.000 0.651 53 A CB -1.381 17.611 19.000 -0.014 0.000 0.815 53 A HN 0.974 nan 8.150 nan 0.000 0.459 54 A N -1.169 121.533 122.820 -0.197 0.000 1.943 54 A HA 0.223 4.543 4.320 -0.000 0.000 0.213 54 A C 2.007 179.303 177.584 -0.481 0.000 1.181 54 A CA 1.182 53.036 52.037 -0.304 0.000 0.653 54 A CB -0.503 18.255 19.000 -0.404 0.000 0.833 54 A HN 0.695 nan 8.150 nan 0.000 0.451 55 L N 0.469 121.245 121.223 -0.745 0.000 2.021 55 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 55 L C 2.172 178.597 176.870 -0.741 0.000 1.074 55 L CA 2.782 56.845 54.840 -1.295 0.000 0.760 55 L CB -0.590 40.906 42.059 -0.937 0.000 0.889 55 L HN 0.591 nan 8.230 nan 0.000 0.433 56 E N -1.433 118.511 120.200 -0.427 0.000 2.072 56 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 56 E C 1.864 178.326 176.600 -0.231 0.000 0.985 56 E CA 1.613 57.851 56.400 -0.271 0.000 0.801 56 E CB -0.070 29.522 29.700 -0.179 0.000 0.750 56 E HN 0.600 nan 8.360 nan 0.000 0.452 57 T N 0.504 114.922 114.554 -0.226 0.000 2.897 57 T HA -0.072 4.278 4.350 -0.000 0.000 0.271 57 T C 0.511 175.136 174.700 -0.125 0.000 1.084 57 T CA 0.916 62.923 62.100 -0.156 0.000 1.123 57 T CB -0.040 68.733 68.868 -0.157 0.000 0.865 57 T HN 0.173 nan 8.240 nan 0.000 0.496 58 A N 1.596 124.305 122.820 -0.185 0.000 2.258 58 A HA 0.548 4.868 4.320 -0.000 0.000 0.316 58 A C 0.115 177.621 177.584 -0.130 0.000 1.279 58 A CA -0.715 51.264 52.037 -0.097 0.000 0.876 58 A CB 0.248 19.254 19.000 0.010 0.000 1.170 58 A HN 0.106 nan 8.150 nan 0.000 0.520 59 N N 0.917 119.575 118.700 -0.071 0.000 2.878 59 N HA 0.315 5.055 4.740 -0.000 0.000 0.282 59 N C -0.142 175.342 175.510 -0.043 0.000 1.284 59 N CA 0.748 53.757 53.050 -0.068 0.000 1.053 59 N CB -0.242 38.217 38.487 -0.047 0.000 1.382 59 N HN 0.746 nan 8.380 nan 0.000 0.529 60 I N -0.958 119.588 120.570 -0.040 0.000 2.603 60 I HA 0.634 4.804 4.170 -0.000 0.000 0.300 60 I C -2.035 174.083 176.117 0.003 0.000 1.017 60 I CA -2.705 58.603 61.300 0.013 0.000 1.098 60 I CB 0.585 38.636 38.000 0.086 0.000 1.279 60 I HN -0.035 nan 8.210 nan 0.000 0.437 61 P HA 0.350 nan 4.420 nan 0.000 0.264 61 P C 1.124 178.462 177.300 0.063 0.000 1.173 61 P CA 1.044 64.162 63.100 0.031 0.000 0.761 61 P CB 0.474 32.200 31.700 0.044 0.000 0.794 62 E N 2.403 122.625 120.200 0.037 0.000 2.204 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 62 E C 2.082 178.780 176.600 0.164 0.000 0.990 62 E CA 2.159 58.604 56.400 0.074 0.000 0.821 62 E CB -1.212 28.511 29.700 0.038 0.000 0.750 62 E HN 0.547 nan 8.360 nan 0.000 0.477 63 K N -0.058 120.416 120.400 0.123 0.000 2.076 63 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 63 K C 2.282 178.969 176.600 0.145 0.000 1.051 63 K CA 1.698 58.059 56.287 0.124 0.000 0.949 63 K CB -1.493 31.056 32.500 0.082 0.000 0.726 63 K HN 0.668 nan 8.250 nan 0.000 0.443 64 D N -0.502 119.982 120.400 0.139 0.000 2.224 64 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 64 D C 1.797 178.207 176.300 0.183 0.000 0.965 64 D CA 1.127 55.205 54.000 0.131 0.000 0.852 64 D CB -0.408 40.453 40.800 0.101 0.000 0.947 64 D HN 0.452 nan 8.370 nan 0.000 0.494 65 F N 1.021 121.014 119.950 0.073 0.000 2.102 65 F HA -0.051 4.476 4.527 0.000 0.000 0.298 65 F C 2.848 178.767 175.800 0.198 0.000 1.105 65 F CA 1.825 59.880 58.000 0.091 0.000 1.239 65 F CB -0.375 38.631 39.000 0.010 0.000 0.991 65 F HN 0.153 nan 8.300 nan 0.000 0.474 66 S N 0.466 116.371 115.700 0.342 0.000 2.368 66 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 66 S C 2.016 176.741 174.600 0.208 0.000 1.044 66 S CA 1.916 60.309 58.200 0.322 0.000 1.062 66 S CB -0.593 62.766 63.200 0.265 0.000 0.931 66 S HN 0.530 nan 8.310 nan 0.000 0.440 67 N N 0.762 119.548 118.700 0.144 0.000 2.069 67 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 67 N C 2.004 177.575 175.510 0.103 0.000 1.031 67 N CA 1.649 54.763 53.050 0.107 0.000 0.852 67 N CB -1.089 37.443 38.487 0.075 0.000 1.018 67 N HN 0.470 nan 8.380 nan 0.000 0.423 68 C N 0.333 119.663 119.300 0.049 0.000 2.435 68 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 68 C C 2.548 177.580 174.990 0.069 0.000 1.321 68 C CA -0.154 58.879 59.018 0.025 0.000 1.752 68 C CB -1.425 26.284 27.740 -0.050 0.000 1.959 68 C HN 0.347 nan 8.230 nan 0.000 0.500 69 F N 1.995 121.843 119.950 -0.170 0.000 2.098 69 F HA -0.047 4.480 4.527 0.000 0.000 0.294 69 F C 2.583 178.327 175.800 -0.092 0.000 1.107 69 F CA 1.444 59.341 58.000 -0.171 0.000 1.234 69 F CB -0.484 38.426 39.000 -0.149 0.000 1.002 69 F HN 0.044 nan 8.300 nan 0.000 0.472 70 R N -0.743 119.751 120.500 -0.010 0.000 2.105 70 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 70 R C 2.276 178.485 176.300 -0.151 0.000 1.135 70 R CA 1.891 57.920 56.100 -0.118 0.000 0.967 70 R CB -1.064 29.253 30.300 0.027 0.000 0.861 70 R HN 0.429 nan 8.270 nan 0.000 0.442 71 F N 1.528 121.378 119.950 -0.166 0.000 2.075 71 F HA -0.147 4.380 4.527 -0.001 0.000 0.297 71 F C 1.858 177.531 175.800 -0.211 0.000 1.113 71 F CA 1.457 59.369 58.000 -0.147 0.000 1.218 71 F CB -0.167 38.806 39.000 -0.044 0.000 0.984 71 F HN -0.121 nan 8.300 nan 0.000 0.472 72 L N 0.095 121.304 121.223 -0.023 0.000 2.275 72 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 72 L C 2.400 179.049 176.870 -0.369 0.000 1.119 72 L CA 1.164 55.948 54.840 -0.092 0.000 0.790 72 L CB -0.552 41.547 42.059 0.067 0.000 0.919 72 L HN 0.183 nan 8.230 nan 0.000 0.443 73 K N 0.197 120.283 120.400 -0.523 0.000 2.128 73 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 73 K C 1.881 178.215 176.600 -0.443 0.000 1.050 73 K CA 0.631 56.621 56.287 -0.495 0.000 0.966 73 K CB 0.214 32.296 32.500 -0.696 0.000 0.759 73 K HN 0.243 nan 8.250 nan 0.000 0.454 74 E N 0.640 120.515 120.200 -0.541 0.000 2.038 74 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 74 E C 1.365 177.328 176.600 -1.062 0.000 1.000 74 E CA 1.153 57.167 56.400 -0.644 0.000 0.803 74 E CB -0.055 29.337 29.700 -0.513 0.000 0.750 74 E HN 0.317 nan 8.360 nan 0.000 0.448 75 N N -0.040 117.981 118.700 -1.133 0.000 2.461 75 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 75 N C -0.390 174.470 175.510 -1.084 0.000 1.134 75 N CA 0.406 52.646 53.050 -1.350 0.000 0.878 75 N CB 0.305 37.660 38.487 -1.888 0.000 0.972 75 N HN 0.093 nan 8.380 nan 0.000 0.456 76 F N -1.793 117.863 119.950 -0.491 0.000 2.926 76 F HA -0.217 4.310 4.527 0.000 0.000 0.288 76 F C 0.709 176.544 175.800 0.058 0.000 0.756 76 F CA -0.392 57.504 58.000 -0.173 0.000 1.292 76 F CB -2.773 36.173 39.000 -0.090 0.000 1.482 76 F HN -0.016 nan 8.300 nan 0.000 0.400 77 F N 0.475 120.460 119.950 0.058 0.000 2.325 77 F HA 0.163 4.689 4.527 -0.000 0.000 0.299 77 F C 1.606 177.378 175.800 -0.046 0.000 1.090 77 F CA 0.664 58.677 58.000 0.023 0.000 1.392 77 F CB -0.288 38.696 39.000 -0.026 0.000 1.053 77 F HN 0.101 nan 8.300 nan 0.000 0.521 78 I N -0.595 120.030 120.570 0.091 0.000 2.545 78 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 78 I C -0.529 175.623 176.117 0.059 0.000 1.040 78 I CA -1.249 60.037 61.300 -0.023 0.000 1.068 78 I CB 2.375 40.198 38.000 -0.295 0.000 1.251 78 I HN -0.084 nan 8.210 nan 0.000 0.424 79 I N 1.671 122.318 120.570 0.129 0.000 3.042 79 I HA 0.728 4.898 4.170 -0.000 0.000 0.310 79 I C -2.834 173.326 176.117 0.071 0.000 1.117 79 I CA -2.888 58.518 61.300 0.176 0.000 1.003 79 I CB 2.156 40.306 38.000 0.250 0.000 1.228 79 I HN 0.237 nan 8.210 nan 0.000 0.443 80 P HA 0.050 nan 4.420 nan 0.000 0.261 80 P C 0.945 178.017 177.300 -0.380 0.000 1.183 80 P CA 0.488 63.252 63.100 -0.561 0.000 0.761 80 P CB 0.881 32.023 31.700 -0.930 0.000 0.785 81 G N 4.300 112.937 108.800 -0.272 0.000 2.547 81 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.221 81 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.221 81 G C 1.194 176.053 174.900 -0.068 0.000 1.140 81 G CA 0.942 45.981 45.100 -0.102 0.000 0.760 81 G HN 0.667 nan 8.290 nan 0.000 0.583 82 E N -0.525 119.590 120.200 -0.141 0.000 2.130 82 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 82 E C 1.720 178.398 176.600 0.130 0.000 0.998 82 E CA 1.183 57.564 56.400 -0.033 0.000 0.806 82 E CB -0.587 29.070 29.700 -0.072 0.000 0.738 82 E HN 0.515 nan 8.360 nan 0.000 0.459 83 Y N 1.272 121.570 120.300 -0.002 0.000 2.688 83 Y HA 0.109 4.659 4.550 -0.000 0.000 0.311 83 Y C 0.569 176.513 175.900 0.073 0.000 1.185 83 Y CA -0.274 57.831 58.100 0.009 0.000 1.336 83 Y CB -1.223 37.229 38.460 -0.013 0.000 1.015 83 Y HN 0.073 nan 8.280 nan 0.000 0.522 84 N N 0.440 119.274 118.700 0.223 0.000 2.456 84 N HA 0.240 4.980 4.740 -0.000 0.000 0.296 84 N C -0.793 174.834 175.510 0.195 0.000 1.102 84 N CA -0.305 52.864 53.050 0.198 0.000 0.924 84 N CB 0.737 39.304 38.487 0.134 0.000 1.186 84 N HN -0.023 nan 8.380 nan 0.000 0.492 90 N N -0.335 118.276 118.700 -0.149 0.000 2.647 90 N HA 0.230 4.970 4.740 -0.000 0.000 0.259 90 N C 0.301 175.652 175.510 -0.266 0.000 1.098 90 N CA -0.204 52.710 53.050 -0.226 0.000 0.984 90 N CB 2.040 40.342 38.487 -0.308 0.000 1.683 90 N HN 0.891 nan 8.380 nan 0.000 0.501 91 R N 1.703 121.976 120.500 -0.380 0.000 2.210 91 R HA 0.071 4.411 4.340 -0.000 0.000 0.203 91 R C -0.098 175.944 176.300 -0.430 0.000 1.010 91 R CA 0.989 56.827 56.100 -0.436 0.000 1.008 91 R CB -0.118 29.843 30.300 -0.564 0.000 0.923 91 R HN 0.446 nan 8.270 nan 0.000 0.469 92 Y N 1.265 121.487 120.300 -0.129 0.000 2.625 92 Y HA 0.296 4.846 4.550 -0.000 0.000 0.285 92 Y C 2.036 177.803 175.900 -0.221 0.000 1.168 92 Y CA -0.647 57.421 58.100 -0.053 0.000 1.250 92 Y CB 0.293 38.857 38.460 0.173 0.000 1.130 92 Y HN 0.072 nan 8.280 nan 0.000 0.526 93 S N 0.995 116.561 115.700 -0.223 0.000 2.359 93 S HA -0.263 4.207 4.470 -0.000 0.000 0.222 93 S C 2.272 176.871 174.600 -0.002 0.000 1.038 93 S CA 1.982 60.047 58.200 -0.225 0.000 1.051 93 S CB 0.049 63.159 63.200 -0.150 0.000 0.944 93 S HN 0.566 nan 8.310 nan 0.000 0.433 94 R N 0.790 121.305 120.500 0.026 0.000 2.115 94 R HA 0.058 4.398 4.340 -0.000 0.000 0.230 94 R C 2.400 178.738 176.300 0.063 0.000 1.111 94 R CA 1.554 57.686 56.100 0.054 0.000 0.976 94 R CB -0.469 29.848 30.300 0.027 0.000 0.870 94 R HN 0.590 nan 8.270 nan 0.000 0.445 95 N N -0.165 118.590 118.700 0.092 0.000 2.166 95 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 95 N C 1.289 176.729 175.510 -0.116 0.000 1.019 95 N CA 0.773 53.806 53.050 -0.029 0.000 0.856 95 N CB -0.081 38.479 38.487 0.122 0.000 0.993 95 N HN 0.051 nan 8.380 nan 0.000 0.426 96 F N 1.705 121.613 119.950 -0.069 0.000 2.161 96 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 96 F C 2.101 177.868 175.800 -0.055 0.000 1.089 96 F CA 0.812 58.824 58.000 0.019 0.000 1.282 96 F CB -0.668 38.397 39.000 0.108 0.000 1.010 96 F HN 0.021 nan 8.300 nan 0.000 0.485 97 L N -1.314 120.005 121.223 0.160 0.000 2.083 97 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 97 L C 2.627 179.413 176.870 -0.139 0.000 1.083 97 L CA 1.534 56.446 54.840 0.120 0.000 0.752 97 L CB -0.913 41.264 42.059 0.197 0.000 0.899 97 L HN 0.275 nan 8.230 nan 0.000 0.433 98 H N -0.265 118.615 119.070 -0.316 0.000 2.321 98 H HA -0.216 4.339 4.556 -0.000 0.000 0.300 98 H C 2.305 177.395 175.328 -0.397 0.000 1.087 98 H CA 2.240 58.053 56.048 -0.393 0.000 1.319 98 H CB 0.064 29.557 29.762 -0.448 0.000 1.379 98 H HN 0.245 nan 8.280 nan 0.000 0.501 99 Y N 1.198 121.241 120.300 -0.428 0.000 2.242 99 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 99 Y C 2.903 178.511 175.900 -0.487 0.000 1.137 99 Y CA 0.878 58.572 58.100 -0.677 0.000 1.181 99 Y CB -0.787 37.266 38.460 -0.678 0.000 0.989 99 Y HN 0.299 nan 8.280 nan 0.000 0.527 100 Q N -0.064 119.612 119.800 -0.205 0.000 2.084 100 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 100 Q C 2.436 178.307 176.000 -0.215 0.000 0.978 100 Q CA 2.064 57.803 55.803 -0.108 0.000 0.844 100 Q CB -0.334 28.515 28.738 0.186 0.000 0.898 100 Q HN 0.593 nan 8.270 nan 0.000 0.426 101 S N -0.657 114.694 115.700 -0.581 0.000 2.447 101 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 101 S C 1.265 175.574 174.600 -0.486 0.000 1.006 101 S CA 0.747 58.489 58.200 -0.763 0.000 0.957 101 S CB -0.231 62.241 63.200 -1.215 0.000 0.773 101 S HN 0.363 nan 8.310 nan 0.000 0.507 102 Y N 1.864 121.957 120.300 -0.345 0.000 2.461 102 Y HA 0.420 4.970 4.550 -0.000 0.000 0.277 102 Y C 1.835 177.355 175.900 -0.632 0.000 1.182 102 Y CA -0.483 57.473 58.100 -0.241 0.000 1.276 102 Y CB -0.051 38.331 38.460 -0.132 0.000 1.087 102 Y HN 0.429 nan 8.280 nan 0.000 0.519 103 G N -0.213 108.006 108.800 -0.969 0.000 2.132 103 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.234 103 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.234 103 G C 0.301 174.827 174.900 -0.623 0.000 0.989 103 G CA 0.040 44.264 45.100 -1.460 0.000 0.676 103 G HN 0.613 nan 8.290 nan 0.000 0.522 104 A N -0.518 122.022 122.820 -0.467 0.000 2.256 104 A HA 0.749 5.068 4.320 -0.000 0.000 0.318 104 A C 0.361 177.477 177.584 -0.780 0.000 1.103 104 A CA -0.178 51.576 52.037 -0.472 0.000 0.860 104 A CB 0.720 19.517 19.000 -0.338 0.000 1.182 104 A HN 0.566 nan 8.150 nan 0.000 0.501 105 N N 1.237 119.393 118.700 -0.906 0.000 2.469 105 N HA 0.196 4.936 4.740 -0.000 0.000 0.239 105 N C -1.674 173.441 175.510 -0.659 0.000 1.053 105 N CA -2.153 50.219 53.050 -1.129 0.000 0.937 105 N CB 1.074 39.095 38.487 -0.776 0.000 1.163 105 N HN 0.244 nan 8.380 nan 0.000 0.509 106 P HA -0.214 nan 4.420 nan 0.000 0.216 106 P C 1.384 178.156 177.300 -0.880 0.000 1.154 106 P CA 1.072 63.709 63.100 -0.773 0.000 0.865 106 P CB 0.425 31.538 31.700 -0.977 0.000 0.789 107 V N 0.436 120.011 119.914 -0.564 0.000 2.295 107 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 107 V C 2.897 178.846 176.094 -0.241 0.000 1.049 107 V CA 1.660 63.797 62.300 -0.271 0.000 1.024 107 V CB -1.269 30.525 31.823 -0.048 0.000 0.648 107 V HN 0.015 nan 8.190 nan 0.000 0.447 108 L N -0.443 120.624 121.223 -0.259 0.000 2.083 108 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 108 L C 2.452 179.156 176.870 -0.276 0.000 1.083 108 L CA 1.103 55.810 54.840 -0.220 0.000 0.752 108 L CB -0.738 41.198 42.059 -0.205 0.000 0.899 108 L HN 0.210 nan 8.230 nan 0.000 0.433 109 V N -0.491 119.175 119.914 -0.412 0.000 2.515 109 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 109 V C 2.378 178.190 176.094 -0.470 0.000 1.058 109 V CA 1.552 63.549 62.300 -0.505 0.000 1.064 109 V CB -0.339 30.952 31.823 -0.886 0.000 0.675 109 V HN 0.422 nan 8.190 nan 0.000 0.461 110 Q N -0.270 119.280 119.800 -0.417 0.000 2.297 110 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 110 Q C 1.887 177.797 176.000 -0.151 0.000 0.962 110 Q CA 1.414 57.066 55.803 -0.253 0.000 0.879 110 Q CB -0.236 28.453 28.738 -0.082 0.000 0.947 110 Q HN 0.599 nan 8.270 nan 0.000 0.462 111 D N -0.540 119.779 120.400 -0.136 0.000 2.162 111 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 111 D C 1.159 177.402 176.300 -0.094 0.000 0.967 111 D CA 0.683 54.634 54.000 -0.082 0.000 0.840 111 D CB 0.342 41.102 40.800 -0.067 0.000 0.972 111 D HN 0.282 nan 8.370 nan 0.000 0.482 112 K N 0.259 120.579 120.400 -0.134 0.000 2.148 112 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 112 K C 2.288 178.822 176.600 -0.110 0.000 1.050 112 K CA 0.481 56.692 56.287 -0.127 0.000 0.942 112 K CB 0.144 32.546 32.500 -0.163 0.000 0.724 112 K HN 0.200 nan 8.250 nan 0.000 0.446 113 L N 1.117 122.266 121.223 -0.125 0.000 2.131 113 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 113 L C 2.900 179.733 176.870 -0.063 0.000 1.087 113 L CA 1.417 56.200 54.840 -0.096 0.000 0.767 113 L CB -0.668 41.312 42.059 -0.132 0.000 0.917 113 L HN 0.163 nan 8.230 nan 0.000 0.441 114 K N -0.178 120.185 120.400 -0.061 0.000 2.211 114 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 114 K C 1.335 177.930 176.600 -0.007 0.000 1.050 114 K CA 1.407 57.683 56.287 -0.018 0.000 0.945 114 K CB -0.631 31.871 32.500 0.003 0.000 0.732 114 K HN 0.374 nan 8.250 nan 0.000 0.451 115 N N 0.136 118.823 118.700 -0.022 0.000 2.321 115 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 115 N C -0.445 175.058 175.510 -0.013 0.000 1.141 115 N CA 0.422 53.464 53.050 -0.014 0.000 0.864 115 N CB 0.905 39.379 38.487 -0.023 0.000 1.100 115 N HN 0.547 nan 8.380 nan 0.000 0.510 116 A N 0.398 123.214 122.820 -0.007 0.000 2.350 116 A HA 0.647 4.967 4.320 -0.000 0.000 0.318 116 A C -0.251 177.352 177.584 0.032 0.000 1.132 116 A CA -0.627 51.414 52.037 0.007 0.000 0.811 116 A CB 2.073 21.072 19.000 -0.003 0.000 1.313 116 A HN 0.069 nan 8.150 nan 0.000 0.454 117 K N 1.074 121.508 120.400 0.057 0.000 2.471 117 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 117 K C -1.923 174.739 176.600 0.103 0.000 0.938 117 K CA -0.357 55.971 56.287 0.070 0.000 0.796 117 K CB 1.791 34.334 32.500 0.071 0.000 1.161 117 K HN 0.467 nan 8.250 nan 0.000 0.425 118 V N 3.657 123.625 119.914 0.090 0.000 2.604 118 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 118 V C -0.427 175.707 176.094 0.067 0.000 1.043 118 V CA -1.017 61.351 62.300 0.114 0.000 0.888 118 V CB 1.842 33.728 31.823 0.105 0.000 0.995 118 V HN 0.517 nan 8.190 nan 0.000 0.429 119 V N 5.305 125.257 119.914 0.064 0.000 2.427 119 V HA 0.439 4.558 4.120 -0.000 0.000 0.286 119 V C -0.235 175.809 176.094 -0.083 0.000 1.034 119 V CA -0.443 61.797 62.300 -0.100 0.000 0.893 119 V CB 1.686 33.261 31.823 -0.413 0.000 0.982 119 V HN 0.592 nan 8.190 nan 0.000 0.452 120 I N 6.216 126.726 120.570 -0.100 0.000 2.347 120 I HA 0.245 4.415 4.170 -0.000 0.000 0.283 120 I C -0.213 175.838 176.117 -0.111 0.000 1.058 120 I CA -0.554 60.711 61.300 -0.059 0.000 1.202 120 I CB 1.105 39.091 38.000 -0.022 0.000 1.386 120 I HN 0.396 nan 8.210 nan 0.000 0.475 121 L N 6.598 127.744 121.223 -0.127 0.000 2.401 121 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 121 L C 0.490 177.314 176.870 -0.076 0.000 1.151 121 L CA 0.368 55.113 54.840 -0.159 0.000 0.942 121 L CB -0.188 41.757 42.059 -0.189 0.000 1.283 121 L HN 0.795 nan 8.230 nan 0.000 0.442 122 G N 3.017 111.781 108.800 -0.061 0.000 3.438 122 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.684 122 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.684 122 G C -0.257 174.651 174.900 0.014 0.000 1.192 122 G CA -0.513 44.576 45.100 -0.018 0.000 1.013 122 G HN 0.556 nan 8.290 nan 0.000 0.530 123 C N 3.517 122.840 119.300 0.037 0.000 2.352 123 C HA 0.650 5.109 4.460 -0.000 0.000 0.321 123 C C 1.887 176.942 174.990 0.108 0.000 1.407 123 C CA 0.098 59.158 59.018 0.072 0.000 1.783 123 C CB -0.965 26.834 27.740 0.098 0.000 2.698 123 C HN 1.129 nan 8.230 nan 0.000 0.555 124 G N 0.923 109.777 108.800 0.091 0.000 2.873 124 G HA2 0.424 4.384 3.960 -0.000 0.000 0.170 124 G HA3 0.424 4.384 3.960 -0.000 0.000 0.170 124 G C 1.282 176.240 174.900 0.097 0.000 1.608 124 G CA 0.616 45.783 45.100 0.112 0.000 1.084 124 G HN 0.411 nan 8.290 nan 0.000 0.563 125 G N -0.109 108.768 108.800 0.129 0.000 2.484 125 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.215 125 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.215 125 G C 1.674 176.654 174.900 0.134 0.000 1.219 125 G CA 1.293 46.467 45.100 0.123 0.000 0.791 125 G HN 0.337 nan 8.290 nan 0.000 0.550 126 I N 1.972 122.626 120.570 0.141 0.000 2.076 126 I HA -0.120 4.050 4.170 -0.000 0.000 0.237 126 I C 3.167 179.345 176.117 0.101 0.000 1.059 126 I CA 1.566 62.936 61.300 0.117 0.000 1.317 126 I CB -1.901 36.164 38.000 0.109 0.000 1.037 126 I HN 0.244 nan 8.210 nan 0.000 0.398 127 G N 1.580 110.425 108.800 0.075 0.000 2.547 127 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.221 127 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.221 127 G C 1.627 176.546 174.900 0.032 0.000 1.140 127 G CA 1.197 46.327 45.100 0.050 0.000 0.760 127 G HN 0.390 nan 8.290 nan 0.000 0.583 128 N N 0.339 119.047 118.700 0.015 0.000 2.025 128 N HA -0.125 4.615 4.740 -0.000 0.000 0.194 128 N C 2.021 177.482 175.510 -0.082 0.000 1.044 128 N CA 1.534 54.535 53.050 -0.082 0.000 0.851 128 N CB -0.349 38.022 38.487 -0.192 0.000 1.036 128 N HN 0.462 nan 8.380 nan 0.000 0.422 129 H N -0.211 118.819 119.070 -0.068 0.000 2.389 129 H HA 0.019 4.575 4.556 0.000 0.000 0.299 129 H C 2.129 177.440 175.328 -0.028 0.000 1.081 129 H CA 1.039 57.055 56.048 -0.053 0.000 1.345 129 H CB -0.084 29.649 29.762 -0.049 0.000 1.393 129 H HN -0.007 nan 8.280 nan 0.000 0.520 130 V N 0.331 120.307 119.914 0.103 0.000 2.295 130 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 130 V C 2.485 178.603 176.094 0.039 0.000 1.049 130 V CA 1.983 64.322 62.300 0.065 0.000 1.024 130 V CB -0.745 31.116 31.823 0.063 0.000 0.648 130 V HN 0.628 nan 8.190 nan 0.000 0.447 131 S N 0.114 115.827 115.700 0.023 0.000 2.399 131 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 131 S C 1.891 176.492 174.600 0.001 0.000 1.022 131 S CA 1.648 59.856 58.200 0.013 0.000 0.983 131 S CB -0.637 62.566 63.200 0.004 0.000 0.803 131 S HN 0.355 nan 8.310 nan 0.000 0.480 132 V N 1.895 121.792 119.914 -0.029 0.000 2.427 132 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 132 V C 2.405 178.497 176.094 -0.003 0.000 1.051 132 V CA 1.569 63.845 62.300 -0.040 0.000 1.048 132 V CB -0.795 30.962 31.823 -0.111 0.000 0.666 132 V HN 0.491 nan 8.190 nan 0.000 0.456 133 I N -0.554 120.023 120.570 0.012 0.000 2.353 133 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 133 I C 2.277 178.422 176.117 0.048 0.000 1.119 133 I CA 1.206 62.525 61.300 0.031 0.000 1.417 133 I CB -0.213 37.806 38.000 0.033 0.000 1.078 133 I HN 0.242 nan 8.210 nan 0.000 0.421 134 L N 0.582 121.833 121.223 0.046 0.000 2.005 134 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 134 L C 2.919 179.823 176.870 0.057 0.000 1.072 134 L CA 1.433 56.305 54.840 0.054 0.000 0.744 134 L CB -0.772 41.318 42.059 0.052 0.000 0.895 134 L HN 0.216 nan 8.230 nan 0.000 0.433 135 A N -0.854 121.997 122.820 0.052 0.000 1.908 135 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 135 A C 2.413 180.055 177.584 0.097 0.000 1.181 135 A CA 2.538 54.613 52.037 0.063 0.000 0.627 135 A CB -0.996 18.030 19.000 0.044 0.000 0.818 135 A HN 0.385 nan 8.150 nan 0.000 0.445 136 T N -0.890 113.718 114.554 0.089 0.000 2.821 136 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 136 T C 1.975 176.798 174.700 0.206 0.000 1.046 136 T CA 1.783 63.958 62.100 0.126 0.000 1.139 136 T CB -0.315 68.599 68.868 0.076 0.000 0.871 136 T HN 0.426 nan 8.240 nan 0.000 0.454 137 S N -0.400 115.380 115.700 0.134 0.000 2.555 137 S HA 0.242 4.712 4.470 -0.000 0.000 0.230 137 S C 1.538 176.098 174.600 -0.066 0.000 0.978 137 S CA 0.821 59.078 58.200 0.096 0.000 0.934 137 S CB -0.161 63.090 63.200 0.085 0.000 0.766 137 S HN 0.851 nan 8.310 nan 0.000 0.533 138 G N 0.816 109.634 108.800 0.030 0.000 2.159 138 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.227 138 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.227 138 G C 0.021 174.903 174.900 -0.030 0.000 0.986 138 G CA -0.419 44.651 45.100 -0.050 0.000 0.651 138 G HN 0.384 nan 8.290 nan 0.000 0.523 139 I N 2.305 122.877 120.570 0.002 0.000 2.742 139 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 139 I C 2.061 178.195 176.117 0.028 0.000 1.186 139 I CA 1.396 62.703 61.300 0.011 0.000 1.417 139 I CB 0.637 38.656 38.000 0.033 0.000 1.377 139 I HN 0.216 nan 8.210 nan 0.000 0.556 140 G N 6.454 115.266 108.800 0.020 0.000 2.672 140 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 140 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 140 G C 0.361 175.281 174.900 0.034 0.000 1.238 140 G CA 0.613 45.730 45.100 0.029 0.000 0.791 140 G HN 0.663 nan 8.290 nan 0.000 0.606 141 E N -0.968 119.252 120.200 0.033 0.000 2.277 141 E HA 0.682 5.032 4.350 -0.000 0.000 0.266 141 E C -1.171 175.448 176.600 0.032 0.000 0.901 141 E CA -0.601 55.818 56.400 0.031 0.000 0.782 141 E CB 2.663 32.380 29.700 0.029 0.000 1.228 141 E HN 0.167 nan 8.360 nan 0.000 0.424 142 I N 2.367 122.951 120.570 0.024 0.000 2.534 142 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 142 I C -1.207 174.910 176.117 -0.001 0.000 1.077 142 I CA -0.888 60.423 61.300 0.017 0.000 1.051 142 I CB 1.573 39.585 38.000 0.020 0.000 1.234 142 I HN 0.351 nan 8.210 nan 0.000 0.425 143 I N 6.956 127.514 120.570 -0.020 0.000 2.330 143 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 143 I C -0.171 175.905 176.117 -0.069 0.000 1.025 143 I CA -0.111 61.161 61.300 -0.048 0.000 1.197 143 I CB 0.890 38.845 38.000 -0.075 0.000 1.358 143 I HN 0.289 nan 8.210 nan 0.000 0.467 144 L N 7.273 128.467 121.223 -0.049 0.000 2.325 144 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 144 L C -0.190 176.638 176.870 -0.070 0.000 1.089 144 L CA -0.024 54.789 54.840 -0.045 0.000 0.836 144 L CB -0.027 42.025 42.059 -0.011 0.000 1.184 144 L HN 0.470 nan 8.230 nan 0.000 0.444 145 I N 3.879 124.386 120.570 -0.104 0.000 2.337 145 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 145 I C -0.484 175.575 176.117 -0.097 0.000 1.041 145 I CA 0.080 61.304 61.300 -0.127 0.000 1.199 145 I CB 0.832 38.703 38.000 -0.215 0.000 1.370 145 I HN 0.611 nan 8.210 nan 0.000 0.470 146 D N 4.688 125.048 120.400 -0.066 0.000 2.706 146 D HA 0.135 4.774 4.640 -0.000 0.000 0.225 146 D C -1.271 175.006 176.300 -0.038 0.000 1.241 146 D CA -0.422 53.553 54.000 -0.043 0.000 0.784 146 D CB 2.227 43.024 40.800 -0.006 0.000 1.521 146 D HN 0.347 nan 8.370 nan 0.000 0.461 147 N N 2.183 120.862 118.700 -0.036 0.000 2.599 147 N HA 0.208 4.948 4.740 -0.000 0.000 0.309 147 N C -1.534 173.961 175.510 -0.025 0.000 1.743 147 N CA -0.265 52.764 53.050 -0.034 0.000 0.918 147 N CB 0.362 38.824 38.487 -0.042 0.000 1.339 147 N HN 0.240 nan 8.380 nan 0.000 0.493 148 D N -0.231 120.159 120.400 -0.018 0.000 2.493 148 D HA 0.320 4.960 4.640 -0.000 0.000 0.239 148 D C -0.355 175.924 176.300 -0.035 0.000 1.049 148 D CA -0.333 53.658 54.000 -0.015 0.000 1.008 148 D CB 1.408 42.213 40.800 0.007 0.000 1.398 148 D HN 0.105 nan 8.370 nan 0.000 0.513 149 Q N -0.007 119.769 119.800 -0.042 0.000 2.204 149 Q HA 0.545 4.885 4.340 -0.000 0.000 0.254 149 Q C -0.308 175.635 176.000 -0.095 0.000 0.981 149 Q CA -0.479 55.276 55.803 -0.078 0.000 0.897 149 Q CB 1.811 30.511 28.738 -0.064 0.000 1.273 149 Q HN 0.319 nan 8.270 nan 0.000 0.464 150 I N 1.107 121.569 120.570 -0.180 0.000 2.472 150 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 150 I C 0.159 176.221 176.117 -0.092 0.000 1.016 150 I CA -0.119 61.055 61.300 -0.209 0.000 1.348 150 I CB 1.006 38.714 38.000 -0.487 0.000 1.417 150 I HN 0.544 nan 8.210 nan 0.000 0.521 151 E N 2.793 122.981 120.200 -0.020 0.000 2.450 151 E HA 0.198 4.548 4.350 -0.000 0.000 0.272 151 E C 0.222 176.839 176.600 0.028 0.000 0.967 151 E CA -0.761 55.639 56.400 0.000 0.000 0.818 151 E CB 0.798 30.504 29.700 0.010 0.000 1.401 151 E HN 0.614 nan 8.360 nan 0.000 0.450 152 N N 0.162 118.876 118.700 0.023 0.000 2.166 152 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 152 N C 1.523 177.059 175.510 0.044 0.000 1.019 152 N CA 2.202 55.271 53.050 0.031 0.000 0.856 152 N CB -0.691 37.808 38.487 0.020 0.000 0.993 152 N HN 0.561 nan 8.380 nan 0.000 0.426 153 T N -1.977 112.601 114.554 0.041 0.000 3.072 153 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 153 T C 1.282 176.020 174.700 0.063 0.000 1.127 153 T CA 0.536 62.662 62.100 0.043 0.000 1.107 153 T CB -0.194 68.694 68.868 0.033 0.000 0.910 153 T HN 0.078 nan 8.240 nan 0.000 0.513 154 N N 1.321 120.078 118.700 0.094 0.000 2.376 154 N HA 0.175 4.915 4.740 -0.000 0.000 0.177 154 N C 1.558 177.152 175.510 0.140 0.000 1.024 154 N CA 0.455 53.591 53.050 0.142 0.000 0.893 154 N CB -0.265 38.365 38.487 0.238 0.000 0.980 154 N HN 0.431 nan 8.380 nan 0.000 0.439 155 L N 0.384 121.683 121.223 0.126 0.000 2.721 155 L HA -0.037 4.303 4.340 -0.000 0.000 0.241 155 L C 1.816 178.717 176.870 0.052 0.000 1.168 155 L CA 0.649 55.550 54.840 0.101 0.000 0.866 155 L CB -0.400 41.711 42.059 0.088 0.000 0.996 155 L HN 0.083 nan 8.230 nan 0.000 0.451 156 T N -1.139 113.439 114.554 0.041 0.000 3.022 156 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 156 T C 1.791 176.486 174.700 -0.009 0.000 1.060 156 T CA 1.113 63.223 62.100 0.016 0.000 1.013 156 T CB 0.164 69.044 68.868 0.020 0.000 0.982 156 T HN 0.508 nan 8.240 nan 0.000 0.508 157 R N 0.083 120.583 120.500 0.000 0.000 2.663 157 R HA 0.415 4.754 4.340 -0.000 0.000 0.199 157 R C 0.967 177.287 176.300 0.032 0.000 0.870 157 R CA -0.039 56.056 56.100 -0.008 0.000 1.040 157 R CB -0.277 30.006 30.300 -0.028 0.000 1.524 157 R HN 0.458 nan 8.270 nan 0.000 0.643 158 Q N 1.590 121.362 119.800 -0.047 0.000 2.641 158 Q HA 0.241 4.581 4.340 -0.000 0.000 0.225 158 Q C 0.721 176.515 176.000 -0.343 0.000 1.309 158 Q CA -0.062 55.582 55.803 -0.265 0.000 0.935 158 Q CB 1.161 29.640 28.738 -0.431 0.000 1.557 158 Q HN 0.269 nan 8.270 nan 0.000 0.563 159 V N 3.394 123.164 119.914 -0.239 0.000 3.140 159 V HA -0.196 3.924 4.120 -0.000 0.000 0.269 159 V C 1.094 177.040 176.094 -0.247 0.000 1.149 159 V CA 1.625 63.796 62.300 -0.214 0.000 1.162 159 V CB -0.125 31.552 31.823 -0.244 0.000 0.756 159 V HN 0.770 nan 8.190 nan 0.000 0.523 160 L N -1.042 119.949 121.223 -0.387 0.000 2.554 160 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 160 L C 0.398 177.286 176.870 0.029 0.000 1.104 160 L CA -0.187 54.518 54.840 -0.225 0.000 0.866 160 L CB 0.000 41.907 42.059 -0.254 0.000 1.047 160 L HN 0.219 nan 8.230 nan 0.000 0.468 161 F N -0.489 119.447 119.950 -0.023 0.000 2.377 161 F HA 0.407 4.934 4.527 0.000 0.000 0.328 161 F C 0.719 176.513 175.800 -0.011 0.000 1.094 161 F CA -1.306 56.686 58.000 -0.013 0.000 1.093 161 F CB 1.010 40.007 39.000 -0.006 0.000 1.214 161 F HN -0.263 nan 8.300 nan 0.000 0.518 162 S N 0.254 116.074 115.700 0.201 0.000 2.648 162 S HA 0.292 4.762 4.470 -0.000 0.000 0.305 162 S C 0.857 175.499 174.600 0.070 0.000 1.094 162 S CA -0.800 57.459 58.200 0.099 0.000 0.983 162 S CB 1.828 65.064 63.200 0.061 0.000 1.101 162 S HN 0.606 nan 8.310 nan 0.000 0.514 163 E N 1.021 121.248 120.200 0.046 0.000 2.118 163 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 163 E C 0.902 177.509 176.600 0.010 0.000 0.992 163 E CA 1.344 57.761 56.400 0.028 0.000 0.804 163 E CB -0.097 29.616 29.700 0.021 0.000 0.741 163 E HN 0.678 nan 8.360 nan 0.000 0.458 164 D N 0.804 121.209 120.400 0.009 0.000 2.310 164 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 164 D C 1.060 177.346 176.300 -0.024 0.000 0.965 164 D CA 0.915 54.912 54.000 -0.005 0.000 0.879 164 D CB 0.089 40.889 40.800 0.000 0.000 0.921 164 D HN 0.041 nan 8.370 nan 0.000 0.510 165 D N -0.131 120.248 120.400 -0.035 0.000 2.339 165 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 165 D C 0.392 176.612 176.300 -0.133 0.000 1.050 165 D CA -0.053 53.891 54.000 -0.093 0.000 0.856 165 D CB 0.298 41.017 40.800 -0.134 0.000 0.922 165 D HN 0.091 nan 8.370 nan 0.000 0.518 166 V N 0.771 120.634 119.914 -0.085 0.000 2.486 166 V HA 0.253 4.373 4.120 -0.000 0.000 0.290 166 V C 1.321 177.367 176.094 -0.079 0.000 0.991 166 V CA 1.708 63.960 62.300 -0.080 0.000 1.142 166 V CB -0.063 31.739 31.823 -0.034 0.000 0.926 166 V HN 0.531 nan 8.190 nan 0.000 0.472 167 G N 5.293 114.034 108.800 -0.100 0.000 2.541 167 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.201 167 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.201 167 G C 0.370 175.212 174.900 -0.097 0.000 1.026 167 G CA 0.046 45.099 45.100 -0.080 0.000 0.687 167 G HN 0.697 nan 8.290 nan 0.000 0.492 168 K N 0.828 121.153 120.400 -0.126 0.000 2.149 168 K HA 0.369 4.689 4.320 -0.000 0.000 0.245 168 K C -0.133 176.373 176.600 -0.156 0.000 1.024 168 K CA -0.418 55.793 56.287 -0.127 0.000 0.899 168 K CB 0.177 32.597 32.500 -0.133 0.000 1.038 168 K HN 0.177 nan 8.250 nan 0.000 0.496 169 N N 1.549 120.176 118.700 -0.122 0.000 2.483 169 N HA -0.013 4.727 4.740 -0.000 0.000 0.264 169 N C 0.631 176.052 175.510 -0.149 0.000 1.197 169 N CA 0.288 53.273 53.050 -0.108 0.000 0.927 169 N CB 0.719 39.166 38.487 -0.066 0.000 1.065 169 N HN 0.366 nan 8.380 nan 0.000 0.461 170 K N 0.529 120.848 120.400 -0.135 0.000 2.032 170 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 170 K C 1.756 178.378 176.600 0.038 0.000 1.048 170 K CA 1.502 57.730 56.287 -0.098 0.000 0.927 170 K CB -0.201 32.345 32.500 0.077 0.000 0.712 170 K HN 0.553 nan 8.250 nan 0.000 0.441 171 T N 0.932 115.499 114.554 0.020 0.000 2.720 171 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 171 T C 1.826 176.538 174.700 0.020 0.000 1.037 171 T CA 1.639 63.755 62.100 0.027 0.000 1.144 171 T CB -0.095 68.771 68.868 -0.004 0.000 0.864 171 T HN 0.323 nan 8.240 nan 0.000 0.444 172 E N -0.212 119.981 120.200 -0.012 0.000 2.031 172 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 172 E C 2.267 178.870 176.600 0.005 0.000 0.994 172 E CA 1.635 58.026 56.400 -0.015 0.000 0.800 172 E CB -0.184 29.492 29.700 -0.039 0.000 0.752 172 E HN 0.446 nan 8.360 nan 0.000 0.447 173 V N 1.884 121.794 119.914 -0.007 0.000 2.407 173 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 173 V C 2.525 178.716 176.094 0.161 0.000 1.055 173 V CA 1.083 63.410 62.300 0.046 0.000 1.049 173 V CB -0.430 31.357 31.823 -0.060 0.000 0.662 173 V HN 0.350 nan 8.190 nan 0.000 0.455 174 I N 0.345 121.044 120.570 0.214 0.000 2.099 174 I HA -0.269 3.901 4.170 -0.000 0.000 0.239 174 I C 2.498 178.663 176.117 0.080 0.000 1.066 174 I CA 1.970 63.371 61.300 0.168 0.000 1.324 174 I CB -1.124 36.956 38.000 0.133 0.000 1.037 174 I HN 0.381 nan 8.210 nan 0.000 0.401 175 K N 1.450 121.885 120.400 0.058 0.000 2.059 175 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 175 K C 2.285 178.903 176.600 0.030 0.000 1.050 175 K CA 2.364 58.671 56.287 0.033 0.000 0.927 175 K CB -0.162 32.351 32.500 0.021 0.000 0.714 175 K HN 0.381 nan 8.250 nan 0.000 0.447 176 R N -0.186 120.334 120.500 0.032 0.000 2.148 176 R HA -0.053 4.287 4.340 -0.000 0.000 0.227 176 R C 1.695 178.011 176.300 0.027 0.000 1.103 176 R CA 1.284 57.399 56.100 0.025 0.000 0.983 176 R CB -0.170 30.142 30.300 0.020 0.000 0.874 176 R HN 0.159 nan 8.270 nan 0.000 0.451 177 E N 1.335 121.558 120.200 0.039 0.000 2.107 177 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 177 E C 2.164 178.773 176.600 0.015 0.000 0.982 177 E CA 0.829 57.246 56.400 0.029 0.000 0.809 177 E CB -0.080 29.644 29.700 0.039 0.000 0.756 177 E HN 0.414 nan 8.360 nan 0.000 0.459 178 L N 0.179 121.413 121.223 0.018 0.000 2.056 178 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 178 L C 2.328 179.209 176.870 0.019 0.000 1.078 178 L CA 0.577 55.425 54.840 0.014 0.000 0.749 178 L CB -0.376 41.694 42.059 0.018 0.000 0.901 178 L HN 0.143 nan 8.230 nan 0.000 0.433 179 L N 0.001 121.236 121.223 0.019 0.000 2.131 179 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 179 L C 2.409 179.287 176.870 0.013 0.000 1.092 179 L CA 1.711 56.562 54.840 0.018 0.000 0.759 179 L CB -0.702 41.366 42.059 0.016 0.000 0.903 179 L HN 0.163 nan 8.230 nan 0.000 0.435 180 K N -1.084 119.322 120.400 0.011 0.000 2.217 180 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 180 K C 2.069 178.671 176.600 0.002 0.000 1.051 180 K CA 0.803 57.093 56.287 0.005 0.000 0.952 180 K CB -0.065 32.438 32.500 0.005 0.000 0.736 180 K HN 0.249 nan 8.250 nan 0.000 0.453 181 R N 0.095 120.598 120.500 0.005 0.000 2.173 181 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 181 R C 0.388 176.695 176.300 0.012 0.000 1.035 181 R CA 0.411 56.513 56.100 0.004 0.000 1.004 181 R CB 0.152 30.454 30.300 0.003 0.000 0.917 181 R HN 0.055 nan 8.270 nan 0.000 0.462 182 N N -0.104 118.609 118.700 0.021 0.000 2.655 182 N HA -0.007 4.732 4.740 -0.000 0.000 0.277 182 N C -0.427 175.102 175.510 0.032 0.000 1.177 182 N CA -0.018 53.052 53.050 0.035 0.000 0.882 182 N CB 1.766 40.295 38.487 0.070 0.000 1.481 182 N HN -0.037 nan 8.380 nan 0.000 0.547 183 S N 1.665 117.378 115.700 0.022 0.000 2.575 183 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 183 S C 0.628 175.246 174.600 0.030 0.000 0.966 183 S CA 0.103 58.316 58.200 0.021 0.000 0.911 183 S CB 0.009 63.215 63.200 0.010 0.000 0.780 183 S HN 0.608 nan 8.310 nan 0.000 0.514 184 E N 1.353 121.580 120.200 0.046 0.000 2.476 184 E HA 0.254 4.604 4.350 -0.000 0.000 0.191 184 E C 0.438 177.077 176.600 0.065 0.000 1.064 184 E CA -0.051 56.385 56.400 0.059 0.000 0.866 184 E CB -0.025 29.726 29.700 0.086 0.000 0.952 184 E HN 0.802 nan 8.360 nan 0.000 0.492 185 I N -2.078 118.526 120.570 0.057 0.000 2.740 185 I HA 0.419 4.589 4.170 -0.000 0.000 0.303 185 I C -0.234 175.905 176.117 0.036 0.000 1.044 185 I CA -1.196 60.134 61.300 0.051 0.000 1.064 185 I CB 2.131 40.165 38.000 0.057 0.000 1.249 185 I HN -0.262 nan 8.210 nan 0.000 0.433 186 S N 4.140 119.859 115.700 0.031 0.000 2.422 186 S HA 0.717 5.187 4.470 -0.000 0.000 0.308 186 S C -0.483 174.129 174.600 0.020 0.000 1.097 186 S CA -0.612 57.602 58.200 0.023 0.000 1.099 186 S CB 1.168 64.380 63.200 0.021 0.000 0.976 186 S HN 0.534 nan 8.310 nan 0.000 0.471 187 V N 3.480 123.404 119.914 0.017 0.000 2.459 187 V HA 0.719 4.838 4.120 -0.000 0.000 0.295 187 V C 0.214 176.311 176.094 0.005 0.000 1.029 187 V CA -0.644 61.663 62.300 0.012 0.000 0.874 187 V CB 1.397 33.229 31.823 0.015 0.000 0.985 187 V HN 1.069 nan 8.190 nan 0.000 0.438 188 S N 3.078 118.777 115.700 -0.002 0.000 2.503 188 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 188 S C -0.765 173.823 174.600 -0.018 0.000 1.087 188 S CA -0.941 57.254 58.200 -0.009 0.000 1.042 188 S CB 2.083 65.277 63.200 -0.010 0.000 1.043 188 S HN 0.709 nan 8.310 nan 0.000 0.489 189 E N 0.927 121.115 120.200 -0.021 0.000 2.243 189 E HA 0.677 5.027 4.350 -0.000 0.000 0.260 189 E C -0.916 175.660 176.600 -0.040 0.000 0.985 189 E CA -0.974 55.409 56.400 -0.028 0.000 0.858 189 E CB 1.551 31.238 29.700 -0.021 0.000 1.210 189 E HN 0.607 nan 8.360 nan 0.000 0.411 190 I N 1.348 121.887 120.570 -0.051 0.000 2.594 190 I HA 0.137 4.307 4.170 -0.000 0.000 0.272 190 I C -0.876 175.202 176.117 -0.064 0.000 1.225 190 I CA -0.527 60.736 61.300 -0.062 0.000 1.084 190 I CB 1.571 39.520 38.000 -0.086 0.000 1.324 190 I HN 0.547 nan 8.210 nan 0.000 0.481 191 A N 7.646 130.435 122.820 -0.052 0.000 2.898 191 A HA 0.363 4.683 4.320 -0.000 0.000 0.288 191 A C -0.320 177.229 177.584 -0.059 0.000 1.771 191 A CA 0.564 52.572 52.037 -0.050 0.000 1.383 191 A CB -0.249 18.727 19.000 -0.040 0.000 1.028 191 A HN 0.548 nan 8.150 nan 0.000 0.595 192 L N 3.068 124.246 121.223 -0.074 0.000 2.596 192 L HA 0.382 4.721 4.340 -0.000 0.000 0.265 192 L C -1.751 175.056 176.870 -0.104 0.000 0.962 192 L CA -0.482 54.304 54.840 -0.089 0.000 0.891 192 L CB 1.526 43.521 42.059 -0.106 0.000 1.248 192 L HN 0.461 nan 8.230 nan 0.000 0.410 193 N N 4.711 123.357 118.700 -0.090 0.000 2.492 193 N HA 0.505 5.245 4.740 -0.000 0.000 0.289 193 N C -0.276 175.157 175.510 -0.129 0.000 1.133 193 N CA -0.521 52.473 53.050 -0.093 0.000 0.961 193 N CB 2.090 40.543 38.487 -0.056 0.000 1.186 193 N HN 0.474 nan 8.380 nan 0.000 0.493 194 I N 1.969 122.443 120.570 -0.160 0.000 2.325 194 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 194 I C 0.858 176.842 176.117 -0.222 0.000 1.019 194 I CA -0.073 61.079 61.300 -0.247 0.000 1.302 194 I CB 0.362 38.170 38.000 -0.319 0.000 1.401 194 I HN 0.392 nan 8.210 nan 0.000 0.485 195 N N 3.847 122.401 118.700 -0.244 0.000 2.266 195 N HA 0.070 4.810 4.740 -0.000 0.000 0.217 195 N C -0.486 174.925 175.510 -0.165 0.000 1.211 195 N CA 0.139 53.120 53.050 -0.116 0.000 0.881 195 N CB 1.608 40.082 38.487 -0.022 0.000 1.153 195 N HN 0.650 nan 8.380 nan 0.000 0.489 196 D N -1.462 118.681 120.400 -0.427 0.000 2.753 196 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 196 D C 1.289 177.197 176.300 -0.654 0.000 1.213 196 D CA -0.668 53.118 54.000 -0.357 0.000 0.833 196 D CB 0.249 41.070 40.800 0.036 0.000 1.607 196 D HN 0.018 nan 8.370 nan 0.000 0.463 197 Y N 0.601 120.665 120.300 -0.393 0.000 2.062 197 Y HA -0.347 4.203 4.550 -0.000 0.000 0.273 197 Y C 2.783 178.612 175.900 -0.120 0.000 1.206 197 Y CA 3.315 61.273 58.100 -0.236 0.000 1.125 197 Y CB -1.643 37.171 38.460 0.589 0.000 0.951 197 Y HN 0.670 nan 8.280 nan 0.000 0.501 198 T N -0.955 113.600 114.554 0.002 0.000 2.802 198 T HA -0.256 4.093 4.350 -0.000 0.000 0.269 198 T C 1.427 176.109 174.700 -0.031 0.000 1.062 198 T CA 1.932 64.036 62.100 0.007 0.000 1.133 198 T CB -0.967 67.882 68.868 -0.032 0.000 0.852 198 T HN 0.702 nan 8.240 nan 0.000 0.485 199 D N 1.065 121.372 120.400 -0.156 0.000 2.104 199 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 199 D C 2.197 178.365 176.300 -0.220 0.000 0.994 199 D CA 1.213 55.098 54.000 -0.191 0.000 0.830 199 D CB -0.446 40.191 40.800 -0.273 0.000 0.959 199 D HN 0.442 nan 8.370 nan 0.000 0.452 200 L N 0.289 121.300 121.223 -0.354 0.000 2.137 200 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 200 L C 2.104 178.710 176.870 -0.440 0.000 1.085 200 L CA 1.168 55.694 54.840 -0.524 0.000 0.760 200 L CB -0.686 40.817 42.059 -0.926 0.000 0.893 200 L HN 0.117 nan 8.230 nan 0.000 0.434 201 H N -0.074 118.832 119.070 -0.274 0.000 2.568 201 H HA -0.097 4.459 4.556 -0.000 0.000 0.281 201 H C 2.210 177.529 175.328 -0.014 0.000 1.028 201 H CA 1.407 57.446 56.048 -0.015 0.000 1.199 201 H CB -0.101 29.698 29.762 0.063 0.000 1.352 201 H HN 0.374 nan 8.280 nan 0.000 0.605 202 K N 0.546 120.940 120.400 -0.009 0.000 2.262 202 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 202 K C 0.855 177.409 176.600 -0.077 0.000 1.049 202 K CA 0.698 56.962 56.287 -0.038 0.000 0.979 202 K CB -0.244 32.206 32.500 -0.083 0.000 0.773 202 K HN 0.099 nan 8.250 nan 0.000 0.474 203 V N 4.053 123.878 119.914 -0.148 0.000 2.415 203 V HA 0.134 4.253 4.120 -0.000 0.000 0.267 203 V C -1.959 174.145 176.094 0.015 0.000 1.042 203 V CA -1.868 60.283 62.300 -0.249 0.000 1.000 203 V CB 0.602 31.980 31.823 -0.742 0.000 1.015 203 V HN 0.426 nan 8.190 nan 0.000 0.478 204 P HA -0.012 nan 4.420 nan 0.000 0.272 204 P C -0.220 177.267 177.300 0.311 0.000 1.243 204 P CA -0.141 63.035 63.100 0.126 0.000 0.803 204 P CB 0.931 32.664 31.700 0.056 0.000 0.974 205 E N -0.473 119.882 120.200 0.258 0.000 2.200 205 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 205 E C -0.784 175.973 176.600 0.262 0.000 1.015 205 E CA -0.616 55.956 56.400 0.285 0.000 0.819 205 E CB 0.691 30.484 29.700 0.156 0.000 1.081 205 E HN 0.536 nan 8.360 nan 0.000 0.397 206 A N 3.625 126.648 122.820 0.338 0.000 2.564 206 A HA 0.259 4.579 4.320 -0.000 0.000 0.288 206 A C 0.268 177.988 177.584 0.226 0.000 1.164 206 A CA -0.614 51.583 52.037 0.265 0.000 0.712 206 A CB 1.161 20.344 19.000 0.306 0.000 1.303 206 A HN 0.749 nan 8.150 nan 0.000 0.418 207 D N -0.464 120.050 120.400 0.190 0.000 2.149 207 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 207 D C 0.312 176.796 176.300 0.306 0.000 0.990 207 D CA 2.289 56.405 54.000 0.194 0.000 0.839 207 D CB 0.215 41.100 40.800 0.140 0.000 0.948 207 D HN 0.452 nan 8.370 nan 0.000 0.460 208 I N -1.371 119.389 120.570 0.316 0.000 2.842 208 I HA 0.156 4.326 4.170 -0.000 0.000 0.296 208 I C -1.833 174.554 176.117 0.450 0.000 1.538 208 I CA -0.778 60.703 61.300 0.302 0.000 0.994 208 I CB 1.738 39.891 38.000 0.255 0.000 1.372 208 I HN -0.274 nan 8.210 nan 0.000 0.478 209 W N 5.699 127.074 121.300 0.125 0.000 2.573 209 W HA 0.587 5.247 4.660 -0.000 0.000 0.326 209 W C -0.746 175.843 176.519 0.117 0.000 1.049 209 W CA -0.961 56.450 57.345 0.110 0.000 1.220 209 W CB 1.722 31.245 29.460 0.106 0.000 1.373 209 W HN 0.037 nan 8.180 nan 0.000 0.507 210 V N 4.752 124.825 119.914 0.266 0.000 2.277 210 V HA 0.161 4.281 4.120 -0.000 0.000 0.269 210 V C -0.142 176.043 176.094 0.152 0.000 1.036 210 V CA -0.909 61.502 62.300 0.184 0.000 0.821 210 V CB 0.519 32.411 31.823 0.116 0.000 1.052 210 V HN 0.241 nan 8.190 nan 0.000 0.462 211 V N 5.093 125.127 119.914 0.201 0.000 2.338 211 V HA 0.157 4.276 4.120 -0.000 0.000 0.255 211 V C 1.231 177.374 176.094 0.081 0.000 1.082 211 V CA 0.594 62.972 62.300 0.130 0.000 0.951 211 V CB 0.648 32.568 31.823 0.161 0.000 1.102 211 V HN 1.008 nan 8.190 nan 0.000 0.489 212 S N 2.803 118.529 115.700 0.044 0.000 2.505 212 S HA 0.335 4.805 4.470 -0.000 0.000 0.216 212 S C 1.110 175.707 174.600 -0.005 0.000 1.018 212 S CA 0.337 58.554 58.200 0.029 0.000 0.911 212 S CB 0.320 63.549 63.200 0.048 0.000 0.818 212 S HN 0.821 nan 8.310 nan 0.000 0.497 213 A N 3.106 125.921 122.820 -0.008 0.000 2.583 213 A HA 0.277 4.596 4.320 -0.000 0.000 0.231 213 A C 0.842 178.412 177.584 -0.024 0.000 1.065 213 A CA 0.652 52.681 52.037 -0.012 0.000 0.760 213 A CB 0.016 19.002 19.000 -0.022 0.000 1.001 213 A HN 0.596 nan 8.150 nan 0.000 0.509 214 D N -1.176 119.221 120.400 -0.006 0.000 2.571 214 D HA 0.347 4.987 4.640 -0.000 0.000 0.239 214 D C 0.063 176.401 176.300 0.063 0.000 1.267 214 D CA 0.831 54.831 54.000 -0.001 0.000 0.823 214 D CB -0.661 40.120 40.800 -0.030 0.000 1.056 214 D HN 0.930 nan 8.370 nan 0.000 0.494 215 H N 0.110 119.219 119.070 0.065 0.000 2.966 215 H HA 0.602 5.158 4.556 -0.000 0.000 0.347 215 H C -3.141 172.248 175.328 0.101 0.000 1.048 215 H CA -1.381 54.730 56.048 0.104 0.000 1.295 215 H CB 1.436 31.254 29.762 0.094 0.000 1.744 215 H HN -0.067 nan 8.280 nan 0.000 0.513 216 P HA 0.326 nan 4.420 nan 0.000 0.323 216 P C 1.330 178.786 177.300 0.261 0.000 1.309 216 P CA -0.063 63.194 63.100 0.263 0.000 0.739 216 P CB 0.366 32.291 31.700 0.374 0.000 1.454 217 F N 0.376 120.362 119.950 0.059 0.000 2.060 217 F HA -0.113 4.414 4.527 -0.000 0.000 0.295 217 F C 1.357 177.166 175.800 0.016 0.000 1.120 217 F CA 1.602 59.615 58.000 0.021 0.000 1.205 217 F CB -2.314 36.682 39.000 -0.007 0.000 0.986 217 F HN 0.166 nan 8.300 nan 0.000 0.470 218 N N 1.958 119.789 118.700 -1.447 0.000 2.617 218 N HA -0.136 4.604 4.740 -0.000 0.000 0.198 218 N C 1.389 176.704 175.510 -0.325 0.000 1.317 218 N CA 0.508 52.926 53.050 -1.053 0.000 0.892 218 N CB -0.412 37.245 38.487 -1.385 0.000 1.041 218 N HN 0.483 nan 8.380 nan 0.000 0.450 219 L N 1.027 122.183 121.223 -0.112 0.000 2.046 219 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 219 L C 2.148 178.990 176.870 -0.047 0.000 1.077 219 L CA 1.404 56.273 54.840 0.049 0.000 0.747 219 L CB -0.465 41.607 42.059 0.023 0.000 0.896 219 L HN 0.099 nan 8.230 nan 0.000 0.432 220 I N -0.264 120.196 120.570 -0.183 0.000 2.142 220 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 220 I C 2.204 178.140 176.117 -0.302 0.000 1.078 220 I CA 1.339 62.441 61.300 -0.329 0.000 1.343 220 I CB -2.100 35.490 38.000 -0.683 0.000 1.046 220 I HN 0.357 nan 8.210 nan 0.000 0.405 221 N N 0.360 118.904 118.700 -0.259 0.000 2.069 221 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 221 N C 1.732 177.215 175.510 -0.046 0.000 1.031 221 N CA 1.402 54.367 53.050 -0.142 0.000 0.852 221 N CB -0.477 37.908 38.487 -0.170 0.000 1.018 221 N HN 0.449 nan 8.380 nan 0.000 0.423 222 W N 2.296 123.474 121.300 -0.203 0.000 2.322 222 W HA -0.099 4.560 4.660 -0.000 0.000 0.326 222 W C 2.428 178.873 176.519 -0.123 0.000 1.224 222 W CA 0.554 57.814 57.345 -0.142 0.000 1.257 222 W CB -0.977 28.396 29.460 -0.144 0.000 1.174 222 W HN -0.198 nan 8.180 nan 0.000 0.460 223 V N 1.155 121.122 119.914 0.090 0.000 2.317 223 V HA -0.390 3.730 4.120 -0.000 0.000 0.251 223 V C 2.311 178.267 176.094 -0.230 0.000 1.065 223 V CA 2.460 64.711 62.300 -0.083 0.000 1.049 223 V CB -1.065 30.660 31.823 -0.162 0.000 0.651 223 V HN 0.350 nan 8.190 nan 0.000 0.450 224 N N -0.329 118.207 118.700 -0.273 0.000 2.025 224 N HA -0.299 4.441 4.740 -0.000 0.000 0.194 224 N C 2.072 177.471 175.510 -0.185 0.000 1.044 224 N CA 1.970 54.848 53.050 -0.286 0.000 0.851 224 N CB -0.213 38.228 38.487 -0.077 0.000 1.036 224 N HN 0.477 nan 8.380 nan 0.000 0.422 225 K N -0.313 120.048 120.400 -0.066 0.000 2.020 225 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 225 K C 2.215 178.795 176.600 -0.033 0.000 1.050 225 K CA 1.829 58.099 56.287 -0.029 0.000 0.929 225 K CB -0.455 32.070 32.500 0.041 0.000 0.714 225 K HN 0.332 nan 8.250 nan 0.000 0.443 226 Y N 0.917 121.166 120.300 -0.085 0.000 2.070 226 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 226 Y C 2.303 178.074 175.900 -0.215 0.000 1.148 226 Y CA 1.935 59.965 58.100 -0.116 0.000 1.125 226 Y CB -0.645 37.749 38.460 -0.110 0.000 0.975 226 Y HN 0.188 nan 8.280 nan 0.000 0.492 227 C N -0.658 118.515 119.300 -0.212 0.000 2.419 227 C HA -0.136 4.324 4.460 -0.000 0.000 0.281 227 C C 2.766 177.627 174.990 -0.216 0.000 1.336 227 C CA 1.038 59.853 59.018 -0.338 0.000 1.770 227 C CB -1.271 26.215 27.740 -0.423 0.000 1.929 227 C HN 0.540 nan 8.230 nan 0.000 0.509 228 V N 0.695 120.464 119.914 -0.242 0.000 2.453 228 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 228 V C 2.943 178.976 176.094 -0.103 0.000 1.048 228 V CA 2.342 64.547 62.300 -0.158 0.000 1.049 228 V CB -0.963 30.733 31.823 -0.211 0.000 0.672 228 V HN 0.614 nan 8.190 nan 0.000 0.457 229 R N 0.350 120.733 120.500 -0.196 0.000 2.062 229 R HA 0.138 4.478 4.340 -0.000 0.000 0.229 229 R C 2.155 178.323 176.300 -0.220 0.000 1.128 229 R CA 1.618 57.605 56.100 -0.188 0.000 0.960 229 R CB -1.339 28.835 30.300 -0.210 0.000 0.855 229 R HN 0.592 nan 8.270 nan 0.000 0.432 230 A N -0.019 122.579 122.820 -0.369 0.000 2.238 230 A HA 0.178 4.498 4.320 -0.000 0.000 0.208 230 A C 0.595 178.070 177.584 -0.181 0.000 1.177 230 A CA 0.483 52.328 52.037 -0.321 0.000 0.804 230 A CB -0.174 18.515 19.000 -0.519 0.000 0.823 230 A HN 0.612 nan 8.150 nan 0.000 0.482 231 N N -0.818 117.815 118.700 -0.112 0.000 2.754 231 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 231 N C -0.144 175.332 175.510 -0.057 0.000 1.093 231 N CA 1.248 54.275 53.050 -0.039 0.000 0.699 231 N CB -1.811 36.652 38.487 -0.040 0.000 1.016 231 N HN 0.892 nan 8.380 nan 0.000 0.552 232 Q N -1.908 117.832 119.800 -0.100 0.000 2.333 232 Q HA 0.704 5.044 4.340 -0.000 0.000 0.265 232 Q C -2.902 173.051 176.000 -0.079 0.000 0.989 232 Q CA -1.818 53.885 55.803 -0.167 0.000 0.842 232 Q CB 2.270 30.754 28.738 -0.423 0.000 1.262 232 Q HN 0.092 nan 8.270 nan 0.000 0.451 233 P HA 0.356 nan 4.420 nan 0.000 0.269 233 P C -0.993 176.351 177.300 0.075 0.000 1.215 233 P CA 0.005 63.074 63.100 -0.051 0.000 0.780 233 P CB 0.122 31.752 31.700 -0.117 0.000 0.898 234 Y N 0.390 120.641 120.300 -0.080 0.000 2.677 234 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 234 Y C -2.065 173.836 175.900 0.002 0.000 1.196 234 Y CA -1.492 56.617 58.100 0.014 0.000 1.059 234 Y CB 0.980 39.487 38.460 0.079 0.000 1.315 234 Y HN 0.314 nan 8.280 nan 0.000 0.455 235 I N 2.808 123.430 120.570 0.087 0.000 2.571 235 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 235 I C -1.591 174.626 176.117 0.166 0.000 1.115 235 I CA -0.667 60.621 61.300 -0.020 0.000 1.045 235 I CB 1.624 39.623 38.000 -0.003 0.000 1.238 235 I HN 0.954 nan 8.210 nan 0.000 0.424 236 N N 5.704 124.487 118.700 0.137 0.000 2.518 236 N HA 0.709 5.449 4.740 -0.000 0.000 0.283 236 N C -1.091 174.507 175.510 0.146 0.000 1.119 236 N CA -0.202 52.949 53.050 0.167 0.000 0.983 236 N CB 1.261 39.841 38.487 0.155 0.000 1.139 236 N HN 0.686 nan 8.380 nan 0.000 0.465 237 A N 1.968 124.864 122.820 0.126 0.000 2.488 237 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 237 A C -0.309 177.315 177.584 0.067 0.000 1.045 237 A CA -0.198 51.924 52.037 0.142 0.000 0.703 237 A CB 1.473 20.568 19.000 0.159 0.000 1.271 237 A HN 0.862 nan 8.150 nan 0.000 0.400 238 G N 0.294 109.126 108.800 0.053 0.000 2.619 238 G HA2 0.726 4.686 3.960 -0.000 0.000 0.146 238 G HA3 0.726 4.686 3.960 -0.000 0.000 0.146 238 G C -1.199 173.689 174.900 -0.020 0.000 1.192 238 G CA 0.475 45.504 45.100 -0.118 0.000 1.063 238 G HN 2.105 nan 8.290 nan 0.000 0.538 239 Y N -2.434 117.909 120.300 0.071 0.000 2.687 239 Y HA 0.623 5.172 4.550 -0.000 0.000 0.338 239 Y C -1.241 174.695 175.900 0.060 0.000 1.189 239 Y CA -1.476 56.655 58.100 0.052 0.000 1.097 239 Y CB 1.447 39.935 38.460 0.048 0.000 1.342 239 Y HN 0.542 nan 8.280 nan 0.000 0.461 240 V N 3.399 123.455 119.914 0.236 0.000 2.327 240 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 240 V C 0.175 176.378 176.094 0.181 0.000 1.019 240 V CA -0.280 62.129 62.300 0.180 0.000 0.814 240 V CB -0.474 31.375 31.823 0.044 0.000 1.040 240 V HN 1.033 nan 8.190 nan 0.000 0.440 241 N N 2.645 121.513 118.700 0.281 0.000 1.424 241 N HA -0.284 4.456 4.740 -0.000 0.000 0.147 241 N C 0.656 176.205 175.510 0.064 0.000 0.709 241 N CA 1.746 54.883 53.050 0.145 0.000 1.052 241 N CB -0.605 37.943 38.487 0.102 0.000 1.281 241 N HN 0.844 nan 8.380 nan 0.000 0.478 242 D N 1.314 121.718 120.400 0.008 0.000 2.363 242 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 242 D C 0.216 176.491 176.300 -0.041 0.000 1.020 242 D CA 0.787 54.786 54.000 -0.002 0.000 0.892 242 D CB 0.001 40.787 40.800 -0.022 0.000 0.900 242 D HN 0.267 nan 8.370 nan 0.000 0.531 243 I N 1.620 122.128 120.570 -0.103 0.000 2.321 243 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 243 I C 0.402 176.509 176.117 -0.016 0.000 0.998 243 I CA -1.422 59.745 61.300 -0.223 0.000 1.227 243 I CB 0.964 38.663 38.000 -0.501 0.000 1.368 243 I HN -0.133 nan 8.210 nan 0.000 0.466 244 A N 7.102 129.947 122.820 0.042 0.000 2.328 244 A HA 0.665 4.985 4.320 -0.000 0.000 0.284 244 A C -0.248 177.432 177.584 0.161 0.000 1.160 244 A CA -0.334 51.790 52.037 0.146 0.000 0.818 244 A CB 0.683 19.771 19.000 0.148 0.000 1.087 244 A HN 0.493 nan 8.150 nan 0.000 0.504 245 V N 2.704 122.732 119.914 0.189 0.000 2.735 245 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 245 V C -0.801 175.453 176.094 0.267 0.000 1.061 245 V CA -0.383 62.016 62.300 0.165 0.000 0.913 245 V CB 1.419 33.288 31.823 0.077 0.000 1.005 245 V HN 1.003 nan 8.190 nan 0.000 0.428 246 F N 1.045 121.030 119.950 0.058 0.000 2.635 246 F HA 0.942 5.469 4.527 -0.000 0.000 0.314 246 F C -0.202 175.621 175.800 0.039 0.000 1.119 246 F CA -0.126 57.903 58.000 0.048 0.000 1.000 246 F CB 1.622 40.648 39.000 0.044 0.000 1.278 246 F HN 1.172 nan 8.300 nan 0.000 0.446 247 G N 2.627 111.413 108.800 -0.023 0.000 2.539 247 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 247 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 247 G C -3.594 171.283 174.900 -0.039 0.000 1.258 247 G CA -0.694 44.319 45.100 -0.146 0.000 0.846 247 G HN 0.651 nan 8.290 nan 0.000 0.647 248 P HA 0.496 nan 4.420 nan 0.000 0.279 248 P C -0.501 176.689 177.300 -0.183 0.000 1.276 248 P CA -0.658 62.372 63.100 -0.116 0.000 0.801 248 P CB 1.275 32.922 31.700 -0.089 0.000 1.127 249 L N 2.496 123.597 121.223 -0.204 0.000 2.360 249 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 249 L C -0.893 175.763 176.870 -0.357 0.000 1.066 249 L CA -1.016 53.644 54.840 -0.300 0.000 0.929 249 L CB -1.550 40.358 42.059 -0.251 0.000 1.306 249 L HN 0.327 nan 8.230 nan 0.000 0.434 250 Y N 4.356 124.295 120.300 -0.602 0.000 2.496 250 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 250 Y C -0.673 175.034 175.900 -0.321 0.000 1.080 250 Y CA 0.012 57.835 58.100 -0.461 0.000 1.355 250 Y CB 0.742 38.848 38.460 -0.590 0.000 1.193 250 Y HN 0.286 nan 8.280 nan 0.000 0.523 251 V N 9.586 128.904 119.914 -0.993 0.000 2.444 251 V HA 0.311 4.431 4.120 -0.000 0.000 0.294 251 V C -2.265 173.292 176.094 -0.895 0.000 1.022 251 V CA -2.360 59.477 62.300 -0.772 0.000 0.850 251 V CB 1.648 33.283 31.823 -0.314 0.000 0.992 251 V HN 0.739 nan 8.190 nan 0.000 0.426 252 P HA 0.106 nan 4.420 nan 0.000 0.253 252 P C 0.934 178.137 177.300 -0.162 0.000 1.170 252 P CA 1.398 64.303 63.100 -0.326 0.000 0.806 252 P CB 0.081 31.700 31.700 -0.136 0.000 0.775 253 G N 2.061 110.810 108.800 -0.085 0.000 2.176 253 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 253 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 253 G C 0.713 175.578 174.900 -0.058 0.000 1.024 253 G CA 0.566 45.642 45.100 -0.040 0.000 0.755 253 G HN 0.794 nan 8.290 nan 0.000 0.507 254 K N -1.958 118.385 120.400 -0.095 0.000 2.585 254 K HA 0.639 4.959 4.320 -0.000 0.000 0.210 254 K C 1.564 178.121 176.600 -0.073 0.000 1.504 254 K CA 2.105 58.344 56.287 -0.079 0.000 1.029 254 K CB 0.231 32.680 32.500 -0.086 0.000 1.332 254 K HN 1.622 nan 8.250 nan 0.000 0.569 255 T N -3.382 111.116 114.554 -0.094 0.000 2.619 255 T HA 0.654 5.004 4.350 -0.000 0.000 0.244 255 T C 0.555 175.274 174.700 0.032 0.000 0.893 255 T CA -0.066 62.004 62.100 -0.050 0.000 1.093 255 T CB 1.342 70.155 68.868 -0.091 0.000 1.567 255 T HN 0.676 nan 8.240 nan 0.000 0.549 256 G N -0.203 108.635 108.800 0.062 0.000 2.590 256 G HA2 0.516 4.476 3.960 -0.000 0.000 0.310 256 G HA3 0.516 4.476 3.960 -0.000 0.000 0.310 256 G C 0.190 175.174 174.900 0.140 0.000 1.347 256 G CA -0.527 44.625 45.100 0.087 0.000 0.963 256 G HN 1.142 nan 8.290 nan 0.000 0.494 257 C N 2.823 122.197 119.300 0.122 0.000 2.758 257 C HA 0.217 4.677 4.460 -0.000 0.000 0.371 257 C C 1.717 176.732 174.990 0.041 0.000 1.342 257 C CA -0.481 58.542 59.018 0.008 0.000 2.257 257 C CB -0.083 27.591 27.740 -0.110 0.000 2.621 257 C HN 0.773 nan 8.230 nan 0.000 0.730 258 Y N 0.589 120.870 120.300 -0.032 0.000 2.403 258 Y HA -0.013 4.538 4.550 0.000 0.000 0.291 258 Y C 2.297 178.186 175.900 -0.018 0.000 1.143 258 Y CA 2.345 60.444 58.100 -0.002 0.000 1.257 258 Y CB -0.114 38.376 38.460 0.051 0.000 0.984 258 Y HN 0.877 nan 8.280 nan 0.000 0.550 259 E N -0.684 119.539 120.200 0.039 0.000 2.190 259 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 259 E C 1.195 177.760 176.600 -0.059 0.000 0.978 259 E CA 0.342 56.737 56.400 -0.009 0.000 0.839 259 E CB -0.285 29.427 29.700 0.019 0.000 0.787 259 E HN 0.323 nan 8.360 nan 0.000 0.473 273 E N 0.258 120.407 120.200 -0.084 0.000 2.269 273 E HA 0.452 4.802 4.350 -0.000 0.000 0.243 273 E C 0.379 176.863 176.600 -0.194 0.000 1.114 273 E CA 0.307 56.646 56.400 -0.101 0.000 0.896 273 E CB -0.278 29.378 29.700 -0.073 0.000 1.811 273 E HN 0.545 nan 8.360 nan 0.000 0.472 274 N N 0.042 118.623 118.700 -0.199 0.000 2.348 274 N HA -0.131 4.608 4.740 -0.000 0.000 0.185 274 N C 1.255 176.539 175.510 -0.376 0.000 1.019 274 N CA 1.828 54.667 53.050 -0.351 0.000 0.880 274 N CB -0.099 38.311 38.487 -0.128 0.000 0.965 274 N HN 0.566 nan 8.380 nan 0.000 0.437 275 I N 0.867 121.315 120.570 -0.203 0.000 3.550 275 I HA -0.035 4.135 4.170 -0.000 0.000 0.295 275 I C 1.238 177.267 176.117 -0.146 0.000 1.291 275 I CA 0.387 61.608 61.300 -0.133 0.000 1.298 275 I CB -0.501 37.453 38.000 -0.077 0.000 1.026 275 I HN 0.023 nan 8.210 nan 0.000 0.491 276 D N -0.730 119.529 120.400 -0.236 0.000 2.320 276 D HA -0.136 4.504 4.640 -0.000 0.000 0.228 276 D C 1.981 178.214 176.300 -0.111 0.000 0.978 276 D CA 1.095 54.997 54.000 -0.164 0.000 0.905 276 D CB -0.004 40.708 40.800 -0.148 0.000 1.051 276 D HN 0.567 nan 8.370 nan 0.000 0.471 277 H N -0.319 118.737 119.070 -0.023 0.000 2.559 277 H HA 0.232 4.788 4.556 0.000 0.000 0.273 277 H C 1.524 176.839 175.328 -0.022 0.000 1.000 277 H CA 0.564 56.597 56.048 -0.026 0.000 1.195 277 H CB -0.145 29.604 29.762 -0.022 0.000 1.368 277 H HN 0.020 nan 8.280 nan 0.000 0.592 278 K N 0.754 121.252 120.400 0.163 0.000 2.062 278 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 278 K C 2.087 178.719 176.600 0.053 0.000 1.051 278 K CA 1.365 57.727 56.287 0.125 0.000 0.941 278 K CB -0.033 32.503 32.500 0.060 0.000 0.719 278 K HN 0.534 nan 8.250 nan 0.000 0.440 279 I N -1.354 119.226 120.570 0.015 0.000 2.761 279 I HA -0.108 4.062 4.170 -0.000 0.000 0.261 279 I C 2.226 178.338 176.117 -0.008 0.000 1.198 279 I CA 1.224 62.522 61.300 -0.003 0.000 1.482 279 I CB -0.300 37.686 38.000 -0.024 0.000 1.100 279 I HN -0.131 nan 8.210 nan 0.000 0.445 280 K N 1.623 122.025 120.400 0.004 0.000 2.057 280 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 280 K C 2.042 178.639 176.600 -0.005 0.000 1.050 280 K CA 1.698 57.976 56.287 -0.015 0.000 0.935 280 K CB -1.324 31.180 32.500 0.006 0.000 0.715 280 K HN 0.443 nan 8.250 nan 0.000 0.439 281 L N 0.590 121.828 121.223 0.025 0.000 2.046 281 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 281 L C 2.398 179.283 176.870 0.025 0.000 1.077 281 L CA 1.530 56.383 54.840 0.020 0.000 0.747 281 L CB -0.233 41.842 42.059 0.027 0.000 0.896 281 L HN 0.456 nan 8.230 nan 0.000 0.432 282 I N -0.174 120.414 120.570 0.030 0.000 2.142 282 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 282 I C 1.977 178.127 176.117 0.055 0.000 1.078 282 I CA 1.377 62.702 61.300 0.041 0.000 1.343 282 I CB -0.580 37.441 38.000 0.035 0.000 1.046 282 I HN 0.362 nan 8.210 nan 0.000 0.405 283 N N 0.713 119.424 118.700 0.018 0.000 2.364 283 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 283 N C 1.975 177.511 175.510 0.043 0.000 1.022 283 N CA 1.650 54.700 53.050 -0.001 0.000 0.883 283 N CB -0.331 38.103 38.487 -0.088 0.000 0.965 283 N HN 0.441 nan 8.380 nan 0.000 0.438 284 S N 0.302 116.019 115.700 0.028 0.000 2.428 284 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 284 S C 1.561 176.207 174.600 0.078 0.000 1.014 284 S CA 0.353 58.573 58.200 0.034 0.000 0.957 284 S CB -0.025 63.178 63.200 0.006 0.000 0.784 284 S HN 0.202 nan 8.310 nan 0.000 0.499 285 R N 0.056 120.609 120.500 0.089 0.000 2.335 285 R HA 0.309 4.649 4.340 -0.000 0.000 0.223 285 R C -0.331 176.039 176.300 0.117 0.000 0.940 285 R CA -0.405 55.743 56.100 0.080 0.000 1.086 285 R CB -0.266 30.067 30.300 0.054 0.000 1.073 285 R HN 0.444 nan 8.270 nan 0.000 0.504 286 F N 2.428 122.383 119.950 0.009 0.000 2.563 286 F HA 0.159 4.686 4.527 -0.000 0.000 0.363 286 F C 0.207 176.026 175.800 0.032 0.000 1.123 286 F CA 0.375 58.387 58.000 0.020 0.000 1.307 286 F CB 0.400 39.411 39.000 0.020 0.000 1.115 286 F HN -0.133 nan 8.300 nan 0.000 0.592 287 K N 5.966 125.815 120.400 -0.917 0.000 2.619 287 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 287 K C -2.953 173.118 176.600 -0.881 0.000 0.987 287 K CA -1.598 54.292 56.287 -0.661 0.000 0.844 287 K CB 0.130 32.466 32.500 -0.274 0.000 1.237 287 K HN 0.480 nan 8.250 nan 0.000 0.447 288 P HA 0.238 nan 4.420 nan 0.000 0.266 288 P C 0.041 177.262 177.300 -0.131 0.000 1.193 288 P CA -0.026 62.922 63.100 -0.253 0.000 0.770 288 P CB 1.082 32.872 31.700 0.149 0.000 0.836 289 A N 1.847 124.640 122.820 -0.045 0.000 3.168 289 A HA 0.313 4.633 4.320 -0.000 0.000 0.260 289 A C 0.750 178.302 177.584 -0.052 0.000 1.598 289 A CA -0.321 51.687 52.037 -0.049 0.000 1.285 289 A CB -1.337 17.645 19.000 -0.031 0.000 1.149 289 A HN 0.607 nan 8.150 nan 0.000 0.630 290 T N -1.781 112.725 114.554 -0.079 0.000 2.908 290 T HA 0.317 4.667 4.350 -0.000 0.000 0.325 290 T C -0.524 174.177 174.700 0.001 0.000 1.092 290 T CA 0.279 62.275 62.100 -0.172 0.000 1.125 290 T CB 0.386 69.170 68.868 -0.138 0.000 1.016 290 T HN 0.882 nan 8.240 nan 0.000 0.550 291 F N 1.912 121.707 119.950 -0.259 0.000 3.055 291 F HA 0.570 5.097 4.527 -0.000 0.000 0.358 291 F C 0.689 176.385 175.800 -0.174 0.000 1.262 291 F CA -0.999 56.903 58.000 -0.164 0.000 1.172 291 F CB 0.200 39.125 39.000 -0.125 0.000 1.503 291 F HN 0.898 nan 8.300 nan 0.000 0.621 292 A N 6.189 128.795 122.820 -0.357 0.000 1.923 292 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 292 A C -0.955 176.348 177.584 -0.469 0.000 1.258 292 A CA 2.744 54.552 52.037 -0.381 0.000 0.670 292 A CB -1.933 16.888 19.000 -0.299 0.000 0.834 292 A HN 0.623 nan 8.150 nan 0.000 0.470 293 P HA -0.140 nan 4.420 nan 0.000 0.214 293 P C 1.712 178.847 177.300 -0.275 0.000 1.163 293 P CA 1.755 64.570 63.100 -0.475 0.000 0.889 293 P CB -0.221 31.129 31.700 -0.584 0.000 0.790 294 V N -0.085 119.708 119.914 -0.202 0.000 2.282 294 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 294 V C 2.349 178.389 176.094 -0.091 0.000 1.057 294 V CA 2.460 64.730 62.300 -0.050 0.000 1.032 294 V CB -1.581 30.261 31.823 0.032 0.000 0.645 294 V HN 0.183 nan 8.190 nan 0.000 0.447 295 N N 0.786 119.370 118.700 -0.192 0.000 2.037 295 N HA -0.238 4.502 4.740 -0.000 0.000 0.196 295 N C 1.577 176.975 175.510 -0.187 0.000 1.034 295 N CA 2.482 55.433 53.050 -0.165 0.000 0.861 295 N CB -0.401 37.943 38.487 -0.238 0.000 1.039 295 N HN 0.655 nan 8.380 nan 0.000 0.427 296 N N -0.967 117.545 118.700 -0.314 0.000 2.166 296 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 296 N C 1.571 176.969 175.510 -0.187 0.000 1.019 296 N CA 1.003 53.828 53.050 -0.376 0.000 0.856 296 N CB 0.074 38.329 38.487 -0.386 0.000 0.993 296 N HN 0.044 nan 8.380 nan 0.000 0.426 297 V N 1.594 121.439 119.914 -0.115 0.000 2.343 297 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 297 V C 2.422 178.480 176.094 -0.060 0.000 1.051 297 V CA 1.938 64.202 62.300 -0.060 0.000 1.036 297 V CB -0.827 30.998 31.823 0.004 0.000 0.654 297 V HN 0.329 nan 8.190 nan 0.000 0.451 298 A N 0.135 122.954 122.820 -0.001 0.000 1.845 298 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 298 A C 2.458 180.028 177.584 -0.023 0.000 1.195 298 A CA 2.299 54.368 52.037 0.054 0.000 0.616 298 A CB -1.037 18.057 19.000 0.156 0.000 0.832 298 A HN 0.577 nan 8.150 nan 0.000 0.443 299 A N -0.261 122.547 122.820 -0.021 0.000 1.908 299 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 299 A C 2.515 180.070 177.584 -0.049 0.000 1.181 299 A CA 2.391 54.423 52.037 -0.008 0.000 0.627 299 A CB -1.088 17.922 19.000 0.017 0.000 0.818 299 A HN 1.121 nan 8.150 nan 0.000 0.445 300 A N -0.244 122.524 122.820 -0.087 0.000 1.858 300 A HA -0.072 4.247 4.320 -0.000 0.000 0.216 300 A C 2.160 179.636 177.584 -0.179 0.000 1.190 300 A CA 1.595 53.575 52.037 -0.095 0.000 0.617 300 A CB -0.674 18.273 19.000 -0.088 0.000 0.827 300 A HN 0.478 nan 8.150 nan 0.000 0.443 301 L N -0.961 120.059 121.223 -0.339 0.000 2.201 301 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 301 L C 2.773 179.252 176.870 -0.653 0.000 1.105 301 L CA 1.028 55.485 54.840 -0.639 0.000 0.775 301 L CB -0.594 40.755 42.059 -1.182 0.000 0.913 301 L HN 0.700 nan 8.230 nan 0.000 0.440 302 C N 0.128 119.182 119.300 -0.411 0.000 2.453 302 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 302 C C 3.126 178.094 174.990 -0.037 0.000 1.262 302 C CA 0.801 59.755 59.018 -0.107 0.000 1.718 302 C CB -0.643 27.117 27.740 0.033 0.000 2.031 302 C HN 0.555 nan 8.230 nan 0.000 0.480 303 A N 0.478 123.277 122.820 -0.035 0.000 1.978 303 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 303 A C 2.451 180.042 177.584 0.010 0.000 1.170 303 A CA 2.244 54.286 52.037 0.009 0.000 0.636 303 A CB -1.046 17.963 19.000 0.015 0.000 0.810 303 A HN 0.877 nan 8.150 nan 0.000 0.448 304 A N 0.183 122.981 122.820 -0.037 0.000 1.858 304 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 304 A C 1.806 179.399 177.584 0.015 0.000 1.190 304 A CA 1.825 53.855 52.037 -0.011 0.000 0.617 304 A CB -0.638 18.325 19.000 -0.061 0.000 0.827 304 A HN 0.452 nan 8.150 nan 0.000 0.443 305 D N -0.414 119.990 120.400 0.007 0.000 2.178 305 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 305 D C 2.021 178.369 176.300 0.080 0.000 0.980 305 D CA 1.213 55.240 54.000 0.044 0.000 0.842 305 D CB -0.275 40.580 40.800 0.092 0.000 0.948 305 D HN 0.208 nan 8.370 nan 0.000 0.472 306 V N 1.066 121.032 119.914 0.086 0.000 2.358 306 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 306 V C 2.475 178.652 176.094 0.140 0.000 1.047 306 V CA 0.950 63.334 62.300 0.140 0.000 1.035 306 V CB -0.197 31.695 31.823 0.116 0.000 0.658 306 V HN 0.171 nan 8.190 nan 0.000 0.452 307 I N -0.575 120.055 120.570 0.100 0.000 2.361 307 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 307 I C 2.461 178.610 176.117 0.054 0.000 1.133 307 I CA 1.560 62.928 61.300 0.114 0.000 1.413 307 I CB -0.284 37.824 38.000 0.180 0.000 1.073 307 I HN 0.264 nan 8.210 nan 0.000 0.424 308 K N 0.081 120.454 120.400 -0.045 0.000 2.044 308 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 308 K C 2.070 178.546 176.600 -0.206 0.000 1.049 308 K CA 1.132 57.219 56.287 -0.333 0.000 0.945 308 K CB -0.274 32.007 32.500 -0.365 0.000 0.724 308 K HN 0.071 nan 8.250 nan 0.000 0.440 309 F N 2.326 122.172 119.950 -0.173 0.000 2.115 309 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 309 F C 1.814 177.540 175.800 -0.122 0.000 1.092 309 F CA 1.624 59.544 58.000 -0.134 0.000 1.245 309 F CB -0.185 38.767 39.000 -0.080 0.000 0.995 309 F HN 0.040 nan 8.300 nan 0.000 0.481 310 I N -1.830 118.597 120.570 -0.239 0.000 3.228 310 I HA 0.287 4.457 4.170 -0.000 0.000 0.279 310 I C 2.120 178.086 176.117 -0.251 0.000 1.221 310 I CA 1.165 62.267 61.300 -0.331 0.000 1.458 310 I CB -0.877 37.035 38.000 -0.147 0.000 1.105 310 I HN 0.037 nan 8.210 nan 0.000 0.445 311 G N 0.834 109.520 108.800 -0.189 0.000 2.511 311 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 311 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 311 G C 1.350 176.150 174.900 -0.167 0.000 1.133 311 G CA 0.936 45.954 45.100 -0.137 0.000 0.792 311 G HN 0.651 nan 8.290 nan 0.000 0.539 312 K N -1.125 119.107 120.400 -0.281 0.000 3.349 312 K HA -0.337 3.983 4.320 -0.000 0.000 0.310 312 K C 1.300 177.774 176.600 -0.210 0.000 1.267 312 K CA 2.240 58.371 56.287 -0.259 0.000 0.920 312 K CB -3.071 29.300 32.500 -0.214 0.000 1.240 312 K HN 1.286 nan 8.250 nan 0.000 0.453 313 Y N -2.086 118.089 120.300 -0.208 0.000 2.523 313 Y HA 0.607 5.157 4.550 -0.000 0.000 0.279 313 Y C 0.930 176.716 175.900 -0.191 0.000 1.139 313 Y CA 0.311 58.289 58.100 -0.203 0.000 1.296 313 Y CB 0.453 38.779 38.460 -0.224 0.000 1.045 313 Y HN 0.578 nan 8.280 nan 0.000 0.538 314 S N 0.265 115.616 115.700 -0.582 0.000 2.535 314 S HA 0.158 4.628 4.470 -0.000 0.000 0.272 314 S C -1.536 172.847 174.600 -0.363 0.000 1.149 314 S CA -0.914 57.029 58.200 -0.429 0.000 0.888 314 S CB 1.295 64.111 63.200 -0.640 0.000 1.110 314 S HN 0.394 nan 8.310 nan 0.000 0.463 315 E N 3.047 123.131 120.200 -0.193 0.000 2.366 315 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 315 E C -2.212 174.328 176.600 -0.101 0.000 1.015 315 E CA -1.401 54.926 56.400 -0.122 0.000 0.906 315 E CB 0.392 30.055 29.700 -0.063 0.000 0.979 315 E HN 0.300 nan 8.360 nan 0.000 0.443 316 P HA -0.011 nan 4.420 nan 0.000 0.269 316 P C 0.342 177.653 177.300 0.018 0.000 1.215 316 P CA 0.043 63.135 63.100 -0.013 0.000 0.780 316 P CB 0.653 32.364 31.700 0.019 0.000 0.898 317 L N 1.255 122.528 121.223 0.084 0.000 2.131 317 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 317 L C 2.046 178.945 176.870 0.049 0.000 1.087 317 L CA 1.595 56.500 54.840 0.108 0.000 0.767 317 L CB -0.615 41.589 42.059 0.242 0.000 0.917 317 L HN 0.411 nan 8.230 nan 0.000 0.441 318 S N -0.485 115.257 115.700 0.070 0.000 2.607 318 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 318 S C 0.790 175.329 174.600 -0.100 0.000 0.969 318 S CA -0.201 57.949 58.200 -0.083 0.000 0.927 318 S CB -0.802 62.373 63.200 -0.042 0.000 0.772 318 S HN 0.201 nan 8.310 nan 0.000 0.533 319 L N 2.928 124.107 121.223 -0.073 0.000 2.559 319 L HA 0.084 4.424 4.340 -0.000 0.000 0.274 319 L C 0.447 177.266 176.870 -0.085 0.000 1.205 319 L CA -0.082 54.705 54.840 -0.088 0.000 0.907 319 L CB -0.393 41.627 42.059 -0.065 0.000 1.153 319 L HN 0.307 nan 8.230 nan 0.000 0.490 320 N N 1.777 120.426 118.700 -0.085 0.000 2.708 320 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 320 N C -0.454 174.999 175.510 -0.096 0.000 1.123 320 N CA 1.213 54.219 53.050 -0.074 0.000 0.739 320 N CB -0.805 37.647 38.487 -0.059 0.000 1.113 320 N HN 0.653 nan 8.380 nan 0.000 0.561 321 K N 0.093 120.419 120.400 -0.122 0.000 2.469 321 K HA 0.440 4.759 4.320 -0.000 0.000 0.254 321 K C -0.258 176.217 176.600 -0.208 0.000 0.939 321 K CA -0.623 55.568 56.287 -0.160 0.000 0.812 321 K CB 2.604 35.004 32.500 -0.166 0.000 1.301 321 K HN -0.001 nan 8.250 nan 0.000 0.433 322 R N 3.501 123.877 120.500 -0.207 0.000 2.335 322 R HA 0.269 4.609 4.340 -0.000 0.000 0.302 322 R C -0.553 175.598 176.300 -0.247 0.000 1.147 322 R CA -0.523 55.453 56.100 -0.206 0.000 1.111 322 R CB 0.298 30.530 30.300 -0.113 0.000 1.122 322 R HN 0.457 nan 8.270 nan 0.000 0.557 323 I N 2.952 123.251 120.570 -0.452 0.000 2.441 323 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 323 I C 0.872 176.906 176.117 -0.138 0.000 1.049 323 I CA -0.362 60.710 61.300 -0.380 0.000 1.381 323 I CB 0.968 38.536 38.000 -0.721 0.000 1.409 323 I HN 0.662 nan 8.210 nan 0.000 0.523 324 G N 6.943 115.811 108.800 0.113 0.000 2.513 324 G HA2 0.738 4.697 3.960 -0.000 0.000 0.317 324 G HA3 0.738 4.697 3.960 -0.000 0.000 0.317 324 G C -0.768 174.380 174.900 0.413 0.000 1.277 324 G CA -0.494 44.732 45.100 0.209 0.000 0.955 324 G HN 0.461 nan 8.290 nan 0.000 0.484 325 I N 1.220 121.982 120.570 0.320 0.000 2.436 325 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 325 I C -0.423 175.921 176.117 0.379 0.000 1.010 325 I CA -0.787 60.767 61.300 0.422 0.000 1.098 325 I CB 2.084 40.261 38.000 0.295 0.000 1.266 325 I HN 0.379 nan 8.210 nan 0.000 0.434 326 W N 3.722 125.087 121.300 0.110 0.000 2.313 326 W HA 0.179 4.840 4.660 0.002 0.000 0.328 326 W C 1.034 177.610 176.519 0.094 0.000 1.197 326 W CA -0.404 56.998 57.345 0.096 0.000 1.235 326 W CB 1.910 31.416 29.460 0.076 0.000 1.158 326 W HN 0.658 nan 8.180 nan 0.000 0.578 327 S N -1.097 114.767 115.700 0.275 0.000 2.526 327 S HA -0.098 4.372 4.470 -0.000 0.000 0.220 327 S C 0.575 175.288 174.600 0.189 0.000 1.017 327 S CA 0.137 58.466 58.200 0.216 0.000 0.930 327 S CB -0.042 63.286 63.200 0.213 0.000 0.856 327 S HN 0.591 nan 8.310 nan 0.000 0.497 328 D N 1.429 121.950 120.400 0.201 0.000 2.402 328 D HA 0.138 4.778 4.640 -0.000 0.000 0.216 328 D C 0.349 176.742 176.300 0.154 0.000 1.128 328 D CA -0.076 54.012 54.000 0.147 0.000 0.833 328 D CB 0.009 40.879 40.800 0.118 0.000 0.971 328 D HN 0.810 nan 8.370 nan 0.000 0.503 329 E N -0.271 120.042 120.200 0.188 0.000 2.396 329 E HA 0.270 4.619 4.350 -0.000 0.000 0.280 329 E C -1.383 175.279 176.600 0.104 0.000 1.065 329 E CA -0.902 55.567 56.400 0.114 0.000 0.831 329 E CB 0.589 30.328 29.700 0.065 0.000 1.272 329 E HN -0.103 nan 8.360 nan 0.000 0.443 330 I N 2.198 122.792 120.570 0.041 0.000 2.293 330 I HA 0.240 4.410 4.170 -0.000 0.000 0.299 330 I C -0.041 176.061 176.117 -0.024 0.000 1.153 330 I CA 0.152 61.473 61.300 0.035 0.000 1.302 330 I CB -0.134 37.880 38.000 0.023 0.000 1.460 330 I HN 0.388 nan 8.210 nan 0.000 0.552 331 K N 6.569 126.965 120.400 -0.008 0.000 2.543 331 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 331 K C -2.002 174.609 176.600 0.020 0.000 0.934 331 K CA -0.718 55.479 56.287 -0.150 0.000 0.810 331 K CB 2.728 34.874 32.500 -0.591 0.000 1.315 331 K HN 0.300 nan 8.250 nan 0.000 0.433 332 I N 4.442 125.020 120.570 0.013 0.000 2.512 332 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 332 I C -1.884 174.325 176.117 0.153 0.000 1.069 332 I CA -0.249 61.151 61.300 0.165 0.000 1.056 332 I CB 1.592 39.682 38.000 0.150 0.000 1.229 332 I HN 0.848 nan 8.210 nan 0.000 0.429 333 H N 6.033 125.192 119.070 0.148 0.000 2.856 333 H HA 0.523 5.079 4.556 -0.000 0.000 0.355 333 H C -1.440 173.965 175.328 0.129 0.000 1.079 333 H CA -0.294 55.812 56.048 0.096 0.000 1.240 333 H CB 2.139 31.925 29.762 0.041 0.000 1.701 333 H HN 0.589 nan 8.280 nan 0.000 0.527 334 S N 4.218 119.584 115.700 -0.557 0.000 2.593 334 S HA 0.476 4.946 4.470 -0.000 0.000 0.297 334 S C -0.348 173.887 174.600 -0.607 0.000 1.112 334 S CA -0.961 56.975 58.200 -0.440 0.000 1.043 334 S CB 2.638 65.687 63.200 -0.253 0.000 1.054 334 S HN 0.692 nan 8.310 nan 0.000 0.516 335 Q N 0.997 120.615 119.800 -0.304 0.000 2.297 335 Q HA 0.412 4.751 4.340 -0.000 0.000 0.268 335 Q C -0.842 175.073 176.000 -0.143 0.000 1.045 335 Q CA -0.985 54.714 55.803 -0.174 0.000 0.861 335 Q CB 1.086 29.779 28.738 -0.075 0.000 1.344 335 Q HN 0.694 nan 8.270 nan 0.000 0.452 336 N N 1.818 120.459 118.700 -0.098 0.000 2.422 336 N HA 0.141 4.881 4.740 -0.000 0.000 0.264 336 N C -0.729 174.722 175.510 -0.098 0.000 1.063 336 N CA 0.165 53.163 53.050 -0.088 0.000 0.959 336 N CB 0.649 39.100 38.487 -0.059 0.000 1.087 336 N HN 0.550 nan 8.380 nan 0.000 0.483 337 M N 2.411 121.951 119.600 -0.100 0.000 3.004 337 M HA 0.260 4.740 4.480 -0.000 0.000 0.365 337 M C 0.581 176.842 176.300 -0.065 0.000 1.317 337 M CA -0.549 54.689 55.300 -0.104 0.000 0.821 337 M CB 0.249 32.776 32.600 -0.123 0.000 1.387 337 M HN 0.343 nan 8.290 nan 0.000 0.501 338 G N 0.806 109.573 108.800 -0.054 0.000 2.507 338 G HA2 0.531 4.491 3.960 -0.000 0.000 0.271 338 G HA3 0.531 4.491 3.960 -0.000 0.000 0.271 338 G C 0.303 175.190 174.900 -0.022 0.000 1.189 338 G CA -0.507 44.572 45.100 -0.035 0.000 0.859 338 G HN 0.661 nan 8.290 nan 0.000 0.542 339 R N -0.131 120.365 120.500 -0.007 0.000 2.538 339 R HA 0.443 4.783 4.340 -0.000 0.000 0.282 339 R C 0.644 176.941 176.300 -0.006 0.000 1.009 339 R CA 0.588 56.691 56.100 0.003 0.000 1.063 339 R CB 0.017 30.325 30.300 0.012 0.000 0.945 339 R HN 1.012 nan 8.270 nan 0.000 0.414 340 S N 3.140 118.836 115.700 -0.006 0.000 2.475 340 S HA 0.553 5.023 4.470 -0.000 0.000 0.298 340 S C -1.403 173.194 174.600 -0.005 0.000 1.119 340 S CA -1.306 56.888 58.200 -0.010 0.000 1.085 340 S CB 1.793 64.983 63.200 -0.017 0.000 1.028 340 S HN 0.660 nan 8.310 nan 0.000 0.489 341 P HA 0.107 nan 4.420 nan 0.000 0.231 341 P C 1.358 178.655 177.300 -0.005 0.000 1.168 341 P CA 0.591 63.688 63.100 -0.004 0.000 0.779 341 P CB -0.133 31.564 31.700 -0.005 0.000 0.844 342 V N 0.541 120.451 119.914 -0.007 0.000 2.535 342 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 342 V C 1.784 177.873 176.094 -0.009 0.000 1.045 342 V CA 0.937 63.233 62.300 -0.008 0.000 1.058 342 V CB -1.283 30.534 31.823 -0.010 0.000 0.689 342 V HN 0.203 nan 8.190 nan 0.000 0.461 343 C N 0.628 119.922 119.300 -0.010 0.000 2.568 343 C HA 0.330 4.790 4.460 -0.000 0.000 0.401 343 C C 2.390 177.375 174.990 -0.009 0.000 1.338 343 C CA 1.016 60.027 59.018 -0.011 0.000 1.721 343 C CB 0.093 27.827 27.740 -0.011 0.000 2.624 343 C HN 0.822 nan 8.230 nan 0.000 0.614 344 S N 2.502 118.196 115.700 -0.010 0.000 2.460 344 S HA 0.028 4.498 4.470 -0.000 0.000 0.226 344 S C 1.703 176.296 174.600 -0.012 0.000 1.057 344 S CA 1.135 59.329 58.200 -0.010 0.000 0.948 344 S CB -0.455 62.739 63.200 -0.011 0.000 0.822 344 S HN 0.854 nan 8.310 nan 0.000 0.512 345 V N 1.630 121.535 119.914 -0.015 0.000 2.370 345 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 345 V C 2.364 178.443 176.094 -0.025 0.000 1.068 345 V CA 1.961 64.248 62.300 -0.023 0.000 1.061 345 V CB -1.031 30.776 31.823 -0.027 0.000 0.656 345 V HN 1.002 nan 8.190 nan 0.000 0.455 346 C N -2.645 116.647 119.300 -0.014 0.000 4.111 346 C HA 0.607 5.067 4.460 -0.000 0.000 0.443 346 C C 1.585 176.582 174.990 0.011 0.000 1.586 346 C CA -0.306 58.714 59.018 0.002 0.000 2.085 346 C CB -1.099 26.653 27.740 0.019 0.000 3.126 346 C HN 0.444 nan 8.230 nan 0.000 0.684 347 G N 0.000 108.803 108.800 0.004 0.000 5.446 347 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 347 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 347 G CA 0.000 45.102 45.100 0.004 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925