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 1crm_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDNQ DRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.517 176.519 -0.003 0.000 1.175 5 W CA 0.000 57.371 57.345 0.043 0.000 1.226 5 W CB 0.000 29.362 29.460 -0.164 0.000 1.126 6 G N 0.791 109.758 108.800 0.277 0.000 2.604 6 G HA2 0.475 4.434 3.960 -0.003 0.000 0.242 6 G HA3 0.475 4.434 3.960 -0.003 0.000 0.242 6 G C -2.004 172.903 174.900 0.011 0.000 1.208 6 G CA -0.404 44.660 45.100 -0.059 0.000 0.912 6 G HN 0.489 nan 8.290 nan 0.000 0.502 7 Y N 0.772 121.137 120.300 0.108 0.000 2.641 7 Y HA 0.355 4.903 4.550 -0.003 0.000 0.248 7 Y C 0.432 176.322 175.900 -0.018 0.000 1.170 7 Y CA -0.659 57.434 58.100 -0.013 0.000 1.201 7 Y CB 0.911 39.210 38.460 -0.269 0.000 1.232 7 Y HN 0.180 nan 8.280 nan 0.000 0.537 8 D N 0.430 120.912 120.400 0.136 0.000 2.354 8 D HA -0.008 4.631 4.640 -0.003 0.000 0.247 8 D C 0.463 176.821 176.300 0.098 0.000 1.138 8 D CA 0.235 54.318 54.000 0.139 0.000 0.958 8 D CB 1.223 42.088 40.800 0.110 0.000 1.144 8 D HN 0.198 nan 8.370 nan 0.000 0.458 9 D N -0.083 120.373 120.400 0.092 0.000 2.228 9 D HA -0.199 4.439 4.640 -0.003 0.000 0.203 9 D C 1.877 178.201 176.300 0.040 0.000 0.988 9 D CA 1.491 55.524 54.000 0.056 0.000 0.864 9 D CB 0.203 41.034 40.800 0.052 0.000 0.928 9 D HN 0.453 nan 8.370 nan 0.000 0.469 10 K N -0.225 120.206 120.400 0.051 0.000 2.166 10 K HA -0.006 4.312 4.320 -0.003 0.000 0.201 10 K C 0.827 177.469 176.600 0.070 0.000 1.052 10 K CA 1.009 57.326 56.287 0.051 0.000 0.969 10 K CB 0.078 32.608 32.500 0.049 0.000 0.761 10 K HN 0.086 nan 8.250 nan 0.000 0.459 11 N N 0.489 119.245 118.700 0.092 0.000 2.299 11 N HA 0.169 4.907 4.740 -0.003 0.000 0.246 11 N C 0.140 175.788 175.510 0.231 0.000 1.254 11 N CA -0.256 52.897 53.050 0.171 0.000 0.879 11 N CB 0.698 39.278 38.487 0.155 0.000 1.214 11 N HN 0.230 nan 8.380 nan 0.000 0.510 12 G N 1.005 109.824 108.800 0.031 0.000 2.553 12 G HA2 0.302 4.261 3.960 -0.003 0.000 0.278 12 G HA3 0.302 4.261 3.960 -0.003 0.000 0.278 12 G C -1.452 172.928 174.900 -0.866 0.000 1.349 12 G CA -1.236 43.723 45.100 -0.233 0.000 1.037 12 G HN -0.058 nan 8.290 nan 0.000 0.508 13 P HA -0.136 nan 4.420 nan 0.000 0.216 13 P C 1.418 178.310 177.300 -0.679 0.000 1.157 13 P CA 1.243 63.448 63.100 -1.491 0.000 0.880 13 P CB 0.187 31.362 31.700 -0.876 0.000 0.791 14 E N -0.918 119.061 120.200 -0.368 0.000 2.516 14 E HA -0.089 4.259 4.350 -0.003 0.000 0.199 14 E C 1.282 177.824 176.600 -0.097 0.000 1.069 14 E CA 0.744 57.040 56.400 -0.173 0.000 0.876 14 E CB -0.235 29.401 29.700 -0.107 0.000 0.843 14 E HN 0.448 nan 8.360 nan 0.000 0.530 15 Q N -1.586 118.155 119.800 -0.099 0.000 2.214 15 Q HA 0.034 4.372 4.340 -0.003 0.000 0.229 15 Q C 1.480 177.593 176.000 0.187 0.000 0.835 15 Q CA -0.087 55.738 55.803 0.037 0.000 0.953 15 Q CB -0.038 28.742 28.738 0.070 0.000 1.131 15 Q HN 0.319 nan 8.270 nan 0.000 0.501 16 W N 2.250 123.575 121.300 0.042 0.000 2.364 16 W HA -0.113 4.545 4.660 -0.003 0.000 0.281 16 W C 2.221 178.804 176.519 0.107 0.000 1.219 16 W CA 1.502 58.897 57.345 0.084 0.000 1.220 16 W CB -1.197 28.257 29.460 -0.011 0.000 1.127 16 W HN 0.216 nan 8.180 nan 0.000 0.556 17 S N -0.015 115.836 115.700 0.252 0.000 2.423 17 S HA -0.157 4.311 4.470 -0.003 0.000 0.231 17 S C 1.683 176.340 174.600 0.094 0.000 1.014 17 S CA 1.103 59.396 58.200 0.156 0.000 0.965 17 S CB -0.502 62.758 63.200 0.099 0.000 0.785 17 S HN 0.279 nan 8.310 nan 0.000 0.495 18 K N 0.814 121.265 120.400 0.085 0.000 2.103 18 K HA 0.045 4.363 4.320 -0.003 0.000 0.207 18 K C 1.923 178.511 176.600 -0.020 0.000 1.048 18 K CA 1.477 57.785 56.287 0.034 0.000 0.930 18 K CB -0.302 32.222 32.500 0.040 0.000 0.716 18 K HN 0.411 nan 8.250 nan 0.000 0.444 19 L N -1.063 120.132 121.223 -0.046 0.000 2.316 19 L HA 0.043 4.381 4.340 -0.003 0.000 0.207 19 L C 0.095 176.642 176.870 -0.540 0.000 1.070 19 L CA 0.411 55.074 54.840 -0.295 0.000 0.820 19 L CB 0.331 42.197 42.059 -0.323 0.000 0.992 19 L HN 0.097 nan 8.230 nan 0.000 0.466 20 Y N -0.418 119.866 120.300 -0.025 0.000 2.749 20 Y HA 0.303 4.851 4.550 -0.002 0.000 0.343 20 Y C -1.784 174.108 175.900 -0.014 0.000 1.015 20 Y CA -2.168 55.897 58.100 -0.059 0.000 1.270 20 Y CB 0.400 38.766 38.460 -0.158 0.000 1.097 20 Y HN -0.090 nan 8.280 nan 0.000 0.571 21 P HA -0.193 nan 4.420 nan 0.000 0.221 21 P C 1.647 178.996 177.300 0.081 0.000 1.145 21 P CA 1.058 64.199 63.100 0.069 0.000 0.795 21 P CB 0.478 32.201 31.700 0.037 0.000 0.775 22 I N 0.043 120.670 120.570 0.096 0.000 2.756 22 I HA -0.113 4.055 4.170 -0.003 0.000 0.262 22 I C 2.000 178.162 176.117 0.075 0.000 1.225 22 I CA 0.372 61.721 61.300 0.081 0.000 1.472 22 I CB -1.135 36.917 38.000 0.087 0.000 1.094 22 I HN -0.148 nan 8.210 nan 0.000 0.454 23 A N 0.172 123.051 122.820 0.097 0.000 2.032 23 A HA -0.220 4.099 4.320 -0.003 0.000 0.221 23 A C 1.660 179.294 177.584 0.084 0.000 1.165 23 A CA 2.022 54.124 52.037 0.108 0.000 0.645 23 A CB -1.045 18.066 19.000 0.185 0.000 0.807 23 A HN 0.646 nan 8.150 nan 0.000 0.453 24 N N -0.437 118.305 118.700 0.070 0.000 2.380 24 N HA 0.363 5.102 4.740 -0.003 0.000 0.255 24 N C 0.671 176.208 175.510 0.046 0.000 1.158 24 N CA 0.213 53.293 53.050 0.050 0.000 0.878 24 N CB 0.705 39.217 38.487 0.041 0.000 1.138 24 N HN 0.424 nan 8.380 nan 0.000 0.509 25 G N 0.102 108.934 108.800 0.053 0.000 2.570 25 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.276 25 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.276 25 G C 0.752 175.681 174.900 0.050 0.000 1.346 25 G CA -0.314 44.818 45.100 0.053 0.000 1.034 25 G HN 0.199 nan 8.290 nan 0.000 0.512 26 N N -0.655 118.078 118.700 0.054 0.000 2.299 26 N HA 0.011 4.750 4.740 -0.003 0.000 0.187 26 N C 0.130 175.684 175.510 0.072 0.000 1.099 26 N CA 0.247 53.329 53.050 0.053 0.000 0.867 26 N CB 0.317 38.833 38.487 0.048 0.000 0.974 26 N HN 0.490 nan 8.380 nan 0.000 0.477 27 N N 0.137 118.892 118.700 0.092 0.000 2.610 27 N HA 0.121 4.860 4.740 -0.003 0.000 0.307 27 N C -0.912 174.691 175.510 0.155 0.000 1.813 27 N CA -0.304 52.827 53.050 0.135 0.000 0.901 27 N CB 0.796 39.368 38.487 0.143 0.000 1.354 27 N HN -0.141 nan 8.380 nan 0.000 0.491 28 Q N 0.502 120.372 119.800 0.117 0.000 2.293 28 Q HA 0.425 4.763 4.340 -0.003 0.000 0.251 28 Q C -0.218 175.849 176.000 0.113 0.000 0.930 28 Q CA 0.199 56.065 55.803 0.105 0.000 0.893 28 Q CB 1.610 30.387 28.738 0.065 0.000 1.215 28 Q HN 0.219 nan 8.270 nan 0.000 0.425 29 S N 2.693 118.457 115.700 0.107 0.000 2.607 29 S HA 0.661 5.130 4.470 -0.003 0.000 0.303 29 S C -2.293 172.244 174.600 -0.104 0.000 1.086 29 S CA -1.136 57.070 58.200 0.010 0.000 0.995 29 S CB 1.969 65.211 63.200 0.071 0.000 1.084 29 S HN 0.460 nan 8.310 nan 0.000 0.507 30 P HA 0.492 nan 4.420 nan 0.000 0.282 30 P C -0.961 176.095 177.300 -0.406 0.000 1.287 30 P CA -0.415 62.279 63.100 -0.677 0.000 0.792 30 P CB 0.697 31.799 31.700 -0.998 0.000 1.163 31 V N -3.958 115.716 119.914 -0.399 0.000 3.130 31 V HA 0.567 4.686 4.120 -0.003 0.000 0.310 31 V C -1.024 174.937 176.094 -0.222 0.000 1.158 31 V CA -1.054 61.069 62.300 -0.295 0.000 1.029 31 V CB 1.586 33.148 31.823 -0.436 0.000 1.057 31 V HN 0.417 nan 8.190 nan 0.000 0.436 32 D N 1.292 121.574 120.400 -0.197 0.000 2.295 32 D HA 0.422 5.060 4.640 -0.003 0.000 0.248 32 D C -0.273 175.890 176.300 -0.228 0.000 1.154 32 D CA -0.184 53.718 54.000 -0.163 0.000 0.857 32 D CB 0.837 41.565 40.800 -0.120 0.000 1.117 32 D HN 0.659 nan 8.370 nan 0.000 0.468 33 I N 4.666 125.072 120.570 -0.273 0.000 2.291 33 I HA 0.117 4.285 4.170 -0.003 0.000 0.292 33 I C 0.372 176.284 176.117 -0.343 0.000 1.064 33 I CA -0.472 60.584 61.300 -0.406 0.000 1.269 33 I CB 0.501 38.105 38.000 -0.659 0.000 1.418 33 I HN 0.173 nan 8.210 nan 0.000 0.485 34 K N 4.915 125.164 120.400 -0.253 0.000 2.263 34 K HA 0.141 4.460 4.320 -0.003 0.000 0.282 34 K C 1.364 177.872 176.600 -0.154 0.000 1.089 34 K CA -0.168 56.021 56.287 -0.164 0.000 0.907 34 K CB 0.899 33.333 32.500 -0.110 0.000 1.148 34 K HN 0.645 nan 8.250 nan 0.000 0.470 35 T N -1.841 112.638 114.554 -0.124 0.000 2.946 35 T HA -0.179 4.170 4.350 -0.003 0.000 0.271 35 T C 1.745 176.453 174.700 0.014 0.000 1.104 35 T CA 1.611 63.697 62.100 -0.023 0.000 1.114 35 T CB -0.136 68.796 68.868 0.107 0.000 0.867 35 T HN 0.448 nan 8.240 nan 0.000 0.513 36 S N 0.251 115.946 115.700 -0.009 0.000 2.593 36 S HA 0.199 4.668 4.470 -0.003 0.000 0.217 36 S C 1.400 175.992 174.600 -0.014 0.000 0.966 36 S CA -0.129 58.070 58.200 -0.000 0.000 0.914 36 S CB -0.110 63.089 63.200 -0.003 0.000 0.776 36 S HN 0.679 nan 8.310 nan 0.000 0.523 37 E N 1.511 121.692 120.200 -0.032 0.000 2.601 37 E HA 0.101 4.449 4.350 -0.003 0.000 0.219 37 E C 0.029 176.608 176.600 -0.035 0.000 0.964 37 E CA 0.068 56.447 56.400 -0.036 0.000 1.050 37 E CB 1.020 30.690 29.700 -0.050 0.000 1.068 37 E HN 0.707 nan 8.360 nan 0.000 0.496 38 T N -0.462 114.073 114.554 -0.032 0.000 2.813 38 T HA 0.164 4.512 4.350 -0.003 0.000 0.297 38 T C 0.122 174.823 174.700 0.001 0.000 1.036 38 T CA -0.475 61.620 62.100 -0.009 0.000 1.044 38 T CB 1.673 70.570 68.868 0.047 0.000 0.993 38 T HN -0.131 nan 8.240 nan 0.000 0.535 39 K N 1.045 121.450 120.400 0.008 0.000 2.358 39 K HA 0.180 4.499 4.320 -0.003 0.000 0.260 39 K C -0.916 175.681 176.600 -0.004 0.000 0.956 39 K CA -0.752 55.536 56.287 0.001 0.000 0.834 39 K CB 0.801 33.298 32.500 -0.004 0.000 1.102 39 K HN 0.882 nan 8.250 nan 0.000 0.431 40 H N 2.889 121.886 119.070 -0.120 0.000 2.975 40 H HA 0.048 4.603 4.556 -0.002 0.000 0.303 40 H C -1.100 174.160 175.328 -0.113 0.000 1.023 40 H CA 0.444 56.394 56.048 -0.163 0.000 1.473 40 H CB 0.474 30.147 29.762 -0.149 0.000 1.498 40 H HN 0.492 nan 8.280 nan 0.000 0.549 41 D N 3.657 123.824 120.400 -0.389 0.000 2.462 41 D HA 0.041 4.680 4.640 -0.003 0.000 0.245 41 D C 0.858 176.893 176.300 -0.442 0.000 1.122 41 D CA -0.292 53.498 54.000 -0.349 0.000 0.864 41 D CB 0.911 41.611 40.800 -0.167 0.000 1.098 41 D HN 0.711 nan 8.370 nan 0.000 0.541 42 T N 0.041 114.302 114.554 -0.488 0.000 3.098 42 T HA -0.144 4.205 4.350 -0.003 0.000 0.266 42 T C 1.545 176.152 174.700 -0.154 0.000 1.145 42 T CA 1.168 63.070 62.100 -0.329 0.000 1.092 42 T CB -0.184 68.549 68.868 -0.226 0.000 0.908 42 T HN 0.249 nan 8.240 nan 0.000 0.526 43 S N 0.457 116.078 115.700 -0.132 0.000 2.558 43 S HA 0.253 4.722 4.470 -0.003 0.000 0.217 43 S C 0.627 175.200 174.600 -0.045 0.000 0.975 43 S CA -0.615 57.543 58.200 -0.071 0.000 0.912 43 S CB -0.748 62.418 63.200 -0.057 0.000 0.776 43 S HN 0.557 nan 8.310 nan 0.000 0.526 44 L N 2.772 123.961 121.223 -0.057 0.000 2.418 44 L HA 0.274 4.612 4.340 -0.003 0.000 0.274 44 L C 0.402 177.304 176.870 0.053 0.000 1.135 44 L CA -0.220 54.622 54.840 0.004 0.000 0.870 44 L CB 0.528 42.558 42.059 -0.049 0.000 1.154 44 L HN 0.185 nan 8.230 nan 0.000 0.462 45 K N 4.416 124.874 120.400 0.097 0.000 2.098 45 K HA 0.422 4.740 4.320 -0.003 0.000 0.244 45 K C -2.350 174.365 176.600 0.191 0.000 1.014 45 K CA -1.770 54.577 56.287 0.099 0.000 0.917 45 K CB 0.162 32.701 32.500 0.066 0.000 1.072 45 K HN 0.262 nan 8.250 nan 0.000 0.477 46 P HA 0.063 nan 4.420 nan 0.000 0.275 46 P C -0.528 176.822 177.300 0.083 0.000 1.227 46 P CA -0.473 62.724 63.100 0.163 0.000 0.781 46 P CB 0.167 31.913 31.700 0.077 0.000 0.906 47 I N -0.695 119.887 120.570 0.019 0.000 2.638 47 I HA 0.464 4.633 4.170 -0.003 0.000 0.286 47 I C 0.126 176.184 176.117 -0.097 0.000 1.088 47 I CA -0.030 61.197 61.300 -0.122 0.000 1.397 47 I CB 0.700 38.511 38.000 -0.315 0.000 1.414 47 I HN 0.188 nan 8.210 nan 0.000 0.566 48 S N 5.784 121.415 115.700 -0.115 0.000 2.596 48 S HA 0.708 5.176 4.470 -0.003 0.000 0.318 48 S C -0.681 173.790 174.600 -0.215 0.000 1.097 48 S CA -0.483 57.637 58.200 -0.134 0.000 1.080 48 S CB 0.783 63.928 63.200 -0.093 0.000 0.991 48 S HN 1.270 nan 8.310 nan 0.000 0.471 49 V N 2.835 122.569 119.914 -0.300 0.000 2.513 49 V HA 0.910 5.029 4.120 -0.003 0.000 0.299 49 V C -0.310 175.461 176.094 -0.537 0.000 1.035 49 V CA -0.363 61.609 62.300 -0.546 0.000 0.889 49 V CB 1.594 32.956 31.823 -0.767 0.000 0.988 49 V HN 0.803 nan 8.190 nan 0.000 0.440 50 S N 4.831 120.215 115.700 -0.527 0.000 2.524 50 S HA 0.658 5.127 4.470 -0.003 0.000 0.227 50 S C -1.460 173.067 174.600 -0.121 0.000 1.304 50 S CA -0.419 57.616 58.200 -0.276 0.000 1.185 50 S CB 0.047 63.167 63.200 -0.134 0.000 1.104 50 S HN 0.749 nan 8.310 nan 0.000 0.475 51 Y N 2.273 122.548 120.300 -0.042 0.000 2.420 51 Y HA 0.554 5.103 4.550 -0.002 0.000 0.334 51 Y C 0.497 176.400 175.900 0.005 0.000 1.094 51 Y CA -1.819 56.262 58.100 -0.031 0.000 1.126 51 Y CB 0.863 39.281 38.460 -0.071 0.000 1.217 51 Y HN 0.513 nan 8.280 nan 0.000 0.462 52 N N 4.592 123.422 118.700 0.216 0.000 2.469 52 N HA 0.243 4.981 4.740 -0.003 0.000 0.253 52 N C -2.061 173.567 175.510 0.198 0.000 0.970 52 N CA -2.429 50.715 53.050 0.158 0.000 0.940 52 N CB 1.819 40.385 38.487 0.130 0.000 1.128 52 N HN 0.268 nan 8.380 nan 0.000 0.503 53 P HA -0.119 nan 4.420 nan 0.000 0.221 53 P C 0.669 178.081 177.300 0.187 0.000 1.145 53 P CA 0.815 64.029 63.100 0.190 0.000 0.795 53 P CB 0.266 32.037 31.700 0.118 0.000 0.775 54 A N 0.060 122.967 122.820 0.146 0.000 2.206 54 A HA -0.018 4.301 4.320 -0.003 0.000 0.211 54 A C 1.983 179.650 177.584 0.139 0.000 1.158 54 A CA 1.513 53.619 52.037 0.116 0.000 0.761 54 A CB -1.398 17.655 19.000 0.087 0.000 0.801 54 A HN 0.372 nan 8.150 nan 0.000 0.473 55 T N -2.786 111.898 114.554 0.218 0.000 3.100 55 T HA 0.475 4.823 4.350 -0.003 0.000 0.253 55 T C 0.859 175.709 174.700 0.251 0.000 1.118 55 T CA 0.393 62.655 62.100 0.269 0.000 1.058 55 T CB -0.391 68.677 68.868 0.334 0.000 0.953 55 T HN 0.558 nan 8.240 nan 0.000 0.515 56 A N 1.286 124.190 122.820 0.140 0.000 2.520 56 A HA 0.465 4.784 4.320 -0.003 0.000 0.245 56 A C 1.204 178.687 177.584 -0.168 0.000 1.072 56 A CA -0.098 51.754 52.037 -0.309 0.000 0.761 56 A CB 0.343 19.313 19.000 -0.050 0.000 1.004 56 A HN 0.527 nan 8.150 nan 0.000 0.499 57 K N 1.056 121.309 120.400 -0.244 0.000 2.418 57 K HA 0.155 4.473 4.320 -0.003 0.000 0.208 57 K C 0.240 176.830 176.600 -0.017 0.000 1.261 57 K CA 0.892 57.137 56.287 -0.071 0.000 0.874 57 K CB 0.285 32.769 32.500 -0.026 0.000 1.451 57 K HN 0.915 nan 8.250 nan 0.000 0.466 58 E N 0.118 120.301 120.200 -0.029 0.000 2.430 58 E HA 0.331 4.680 4.350 -0.003 0.000 0.279 58 E C -1.523 175.059 176.600 -0.031 0.000 1.003 58 E CA -0.949 55.463 56.400 0.020 0.000 0.801 58 E CB 1.853 31.561 29.700 0.014 0.000 1.313 58 E HN 0.168 nan 8.360 nan 0.000 0.459 59 I N 2.020 122.578 120.570 -0.020 0.000 2.474 59 I HA 0.624 4.793 4.170 -0.003 0.000 0.294 59 I C -1.382 174.715 176.117 -0.033 0.000 1.005 59 I CA -1.104 60.139 61.300 -0.096 0.000 1.113 59 I CB 1.304 39.182 38.000 -0.203 0.000 1.289 59 I HN 0.707 nan 8.210 nan 0.000 0.436 60 I N 7.098 127.660 120.570 -0.014 0.000 2.656 60 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 60 I C -1.444 174.648 176.117 -0.042 0.000 1.144 60 I CA -0.693 60.592 61.300 -0.025 0.000 1.038 60 I CB 1.885 39.871 38.000 -0.022 0.000 1.244 60 I HN 0.566 nan 8.210 nan 0.000 0.420 61 N N 6.404 125.070 118.700 -0.055 0.000 2.414 61 N HA 0.162 4.901 4.740 -0.003 0.000 0.256 61 N C 0.273 175.690 175.510 -0.156 0.000 1.029 61 N CA -0.249 52.759 53.050 -0.071 0.000 0.948 61 N CB 1.654 40.115 38.487 -0.043 0.000 1.102 61 N HN 0.524 nan 8.380 nan 0.000 0.496 62 V N 1.701 121.437 119.914 -0.297 0.000 3.514 62 V HA 0.456 4.575 4.120 -0.003 0.000 0.301 62 V C 1.263 177.165 176.094 -0.320 0.000 1.346 62 V CA 0.644 62.733 62.300 -0.352 0.000 1.156 62 V CB -0.417 31.078 31.823 -0.547 0.000 1.029 62 V HN 0.768 nan 8.190 nan 0.000 0.428 63 G N 2.271 110.925 108.800 -0.243 0.000 2.956 63 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.210 63 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.210 63 G C 0.744 175.553 174.900 -0.152 0.000 1.316 63 G CA 1.049 46.051 45.100 -0.163 0.000 0.819 63 G HN 1.054 nan 8.290 nan 0.000 0.544 64 H N -0.148 118.821 119.070 -0.168 0.000 2.648 64 H HA 0.754 5.308 4.556 -0.003 0.000 0.265 64 H C 1.020 176.244 175.328 -0.173 0.000 0.961 64 H CA 1.154 57.122 56.048 -0.133 0.000 1.185 64 H CB 0.434 30.131 29.762 -0.107 0.000 1.449 64 H HN 0.755 nan 8.280 nan 0.000 0.523 65 S N -0.587 114.733 115.700 -0.633 0.000 2.694 65 S HA 0.491 4.959 4.470 -0.003 0.000 0.273 65 S C -2.086 172.350 174.600 -0.273 0.000 1.180 65 S CA -0.635 57.306 58.200 -0.432 0.000 0.864 65 S CB 0.330 63.164 63.200 -0.610 0.000 1.198 65 S HN 0.383 nan 8.310 nan 0.000 0.499 66 F N 0.599 120.429 119.950 -0.199 0.000 2.569 66 F HA 0.789 5.314 4.527 -0.002 0.000 0.312 66 F C -0.914 174.870 175.800 -0.026 0.000 1.109 66 F CA -0.633 57.260 58.000 -0.178 0.000 0.919 66 F CB 0.902 39.853 39.000 -0.082 0.000 1.211 66 F HN 0.622 nan 8.300 nan 0.000 0.446 67 H N 1.869 120.910 119.070 -0.049 0.000 2.572 67 H HA 0.713 5.268 4.556 -0.002 0.000 0.359 67 H C -1.245 173.990 175.328 -0.154 0.000 1.134 67 H CA -1.532 54.441 56.048 -0.127 0.000 1.187 67 H CB 2.640 32.373 29.762 -0.048 0.000 1.597 67 H HN 0.597 nan 8.280 nan 0.000 0.524 68 V N 3.829 123.604 119.914 -0.232 0.000 2.313 68 V HA 0.134 4.253 4.120 -0.003 0.000 0.278 68 V C -0.258 175.693 176.094 -0.238 0.000 1.017 68 V CA -0.867 61.145 62.300 -0.480 0.000 0.823 68 V CB 0.655 31.762 31.823 -1.193 0.000 1.010 68 V HN 0.732 nan 8.190 nan 0.000 0.443 69 N N 3.756 122.381 118.700 -0.125 0.000 2.487 69 N HA 0.650 5.388 4.740 -0.003 0.000 0.292 69 N C -0.990 174.448 175.510 -0.120 0.000 1.108 69 N CA -0.243 52.833 53.050 0.043 0.000 0.956 69 N CB 1.881 40.431 38.487 0.104 0.000 1.176 69 N HN 0.372 nan 8.380 nan 0.000 0.484 70 F N -0.008 120.001 119.950 0.098 0.000 2.563 70 F HA 0.293 4.819 4.527 -0.002 0.000 0.316 70 F C 0.827 176.714 175.800 0.146 0.000 1.076 70 F CA -0.901 57.170 58.000 0.119 0.000 0.921 70 F CB 1.247 40.299 39.000 0.087 0.000 1.209 70 F HN 0.239 nan 8.300 nan 0.000 0.462 71 E N 1.767 122.132 120.200 0.275 0.000 2.366 71 E HA 0.081 4.430 4.350 -0.003 0.000 0.266 71 E C -0.631 176.124 176.600 0.259 0.000 1.015 71 E CA 0.178 56.709 56.400 0.219 0.000 0.906 71 E CB 0.418 30.215 29.700 0.162 0.000 0.979 71 E HN 0.479 nan 8.360 nan 0.000 0.443 72 D N 2.708 123.269 120.400 0.269 0.000 2.963 72 D HA 0.063 4.701 4.640 -0.003 0.000 0.361 72 D C 0.067 176.534 176.300 0.279 0.000 1.317 72 D CA -0.311 53.873 54.000 0.306 0.000 0.832 72 D CB -0.047 41.065 40.800 0.519 0.000 1.135 72 D HN 0.235 nan 8.370 nan 0.000 0.476 73 N N 0.209 119.021 118.700 0.187 0.000 2.336 73 N HA -0.024 4.714 4.740 -0.003 0.000 0.177 73 N C 0.288 175.863 175.510 0.108 0.000 1.018 73 N CA 1.016 54.154 53.050 0.148 0.000 0.878 73 N CB 0.456 39.011 38.487 0.112 0.000 0.997 73 N HN 0.283 nan 8.380 nan 0.000 0.433 74 Q N -0.949 118.899 119.800 0.080 0.000 2.892 74 Q HA 0.264 4.602 4.340 -0.003 0.000 0.307 74 Q C -1.098 174.906 176.000 0.007 0.000 1.039 74 Q CA -0.624 55.202 55.803 0.038 0.000 0.792 74 Q CB 0.553 29.313 28.738 0.038 0.000 1.504 74 Q HN -0.045 nan 8.270 nan 0.000 0.487 75 D N 0.212 120.603 120.400 -0.015 0.000 2.706 75 D HA 0.177 4.815 4.640 -0.003 0.000 0.236 75 D C 0.843 177.145 176.300 0.002 0.000 1.231 75 D CA 0.105 54.083 54.000 -0.036 0.000 0.828 75 D CB 0.207 40.966 40.800 -0.068 0.000 1.015 75 D HN 0.291 nan 8.370 nan 0.000 0.484 76 R N -0.379 120.143 120.500 0.035 0.000 2.115 76 R HA 0.068 4.406 4.340 -0.003 0.000 0.230 76 R C 0.181 176.531 176.300 0.083 0.000 1.111 76 R CA 0.721 56.855 56.100 0.057 0.000 0.976 76 R CB 0.221 30.567 30.300 0.077 0.000 0.870 76 R HN -0.074 nan 8.270 nan 0.000 0.445 77 S N 0.633 116.393 115.700 0.101 0.000 2.707 77 S HA 0.418 4.887 4.470 -0.003 0.000 0.312 77 S C -0.596 174.110 174.600 0.178 0.000 1.116 77 S CA -0.849 57.462 58.200 0.185 0.000 1.078 77 S CB 1.767 65.059 63.200 0.153 0.000 0.997 77 S HN 0.126 nan 8.310 nan 0.000 0.477 78 V N 1.058 121.076 119.914 0.173 0.000 3.130 78 V HA 0.857 4.975 4.120 -0.003 0.000 0.310 78 V C -1.310 174.778 176.094 -0.009 0.000 1.158 78 V CA -1.213 61.135 62.300 0.081 0.000 1.029 78 V CB 1.860 33.665 31.823 -0.030 0.000 1.057 78 V HN 0.613 nan 8.190 nan 0.000 0.436 79 L N 1.794 122.949 121.223 -0.113 0.000 2.341 79 L HA 0.831 5.169 4.340 -0.003 0.000 0.278 79 L C -0.427 176.324 176.870 -0.197 0.000 1.005 79 L CA -0.024 54.651 54.840 -0.274 0.000 0.818 79 L CB 1.470 43.146 42.059 -0.638 0.000 1.259 79 L HN 0.929 nan 8.230 nan 0.000 0.418 80 K N 3.334 123.651 120.400 -0.138 0.000 2.433 80 K HA 0.907 5.225 4.320 -0.003 0.000 0.252 80 K C -0.284 176.325 176.600 0.014 0.000 1.015 80 K CA -0.664 55.602 56.287 -0.036 0.000 0.860 80 K CB 1.889 34.368 32.500 -0.035 0.000 1.359 80 K HN 0.965 nan 8.250 nan 0.000 0.452 81 G N -0.113 108.741 108.800 0.090 0.000 2.568 81 G HA2 0.108 4.066 3.960 -0.003 0.000 0.222 81 G HA3 0.108 4.066 3.960 -0.003 0.000 0.222 81 G C 0.429 175.381 174.900 0.086 0.000 1.321 81 G CA -0.013 45.131 45.100 0.074 0.000 0.893 81 G HN 1.265 nan 8.290 nan 0.000 0.569 82 G N -0.675 108.148 108.800 0.039 0.000 2.591 82 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.298 82 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.298 82 G C -0.356 174.517 174.900 -0.044 0.000 1.195 82 G CA 1.762 46.882 45.100 0.033 0.000 0.989 82 G HN 1.566 nan 8.290 nan 0.000 0.551 83 P HA 0.253 nan 4.420 nan 0.000 0.251 83 P C 0.400 177.456 177.300 -0.406 0.000 1.223 83 P CA 0.394 63.259 63.100 -0.392 0.000 0.796 83 P CB 0.021 31.395 31.700 -0.544 0.000 1.068 84 F N -0.234 119.710 119.950 -0.009 0.000 2.380 84 F HA 0.342 4.867 4.527 -0.004 0.000 0.325 84 F C 2.085 177.911 175.800 0.044 0.000 1.136 84 F CA -0.274 57.747 58.000 0.035 0.000 1.171 84 F CB 0.181 39.216 39.000 0.058 0.000 1.230 84 F HN -0.267 nan 8.300 nan 0.000 0.554 85 S N -1.311 114.562 115.700 0.287 0.000 2.527 85 S HA 0.048 4.517 4.470 -0.003 0.000 0.227 85 S C 0.058 174.734 174.600 0.126 0.000 1.059 85 S CA -0.190 58.102 58.200 0.153 0.000 0.919 85 S CB -0.249 63.014 63.200 0.106 0.000 0.805 85 S HN 0.743 nan 8.310 nan 0.000 0.500 86 D N 0.892 121.392 120.400 0.167 0.000 2.442 86 D HA 0.378 5.016 4.640 -0.003 0.000 0.254 86 D C -0.569 175.750 176.300 0.031 0.000 1.069 86 D CA -0.465 53.547 54.000 0.021 0.000 1.017 86 D CB 1.390 42.125 40.800 -0.109 0.000 1.172 86 D HN 0.251 nan 8.370 nan 0.000 0.561 87 S N -0.599 115.040 115.700 -0.101 0.000 2.541 87 S HA 0.424 4.893 4.470 -0.003 0.000 0.283 87 S C -1.166 173.271 174.600 -0.272 0.000 1.196 87 S CA -0.711 57.427 58.200 -0.104 0.000 1.062 87 S CB 0.540 63.678 63.200 -0.103 0.000 1.009 87 S HN 0.409 nan 8.310 nan 0.000 0.502 88 Y N 1.201 121.294 120.300 -0.346 0.000 2.341 88 Y HA 0.487 5.035 4.550 -0.004 0.000 0.337 88 Y C 0.774 176.517 175.900 -0.262 0.000 1.014 88 Y CA -0.799 57.090 58.100 -0.351 0.000 1.111 88 Y CB 1.378 39.553 38.460 -0.475 0.000 1.194 88 Y HN 0.687 nan 8.280 nan 0.000 0.462 89 R N 3.189 123.525 120.500 -0.273 0.000 2.308 89 R HA 0.349 4.687 4.340 -0.003 0.000 0.305 89 R C -0.893 175.404 176.300 -0.004 0.000 1.053 89 R CA -0.954 54.996 56.100 -0.249 0.000 0.957 89 R CB 0.567 30.481 30.300 -0.644 0.000 1.022 89 R HN 0.703 nan 8.270 nan 0.000 0.461 90 L N 6.271 127.531 121.223 0.061 0.000 2.462 90 L HA 0.084 4.422 4.340 -0.003 0.000 0.272 90 L C -0.089 176.778 176.870 -0.006 0.000 1.166 90 L CA 0.809 55.551 54.840 -0.163 0.000 0.880 90 L CB 0.374 42.135 42.059 -0.497 0.000 1.142 90 L HN 0.810 nan 8.230 nan 0.000 0.473 91 F N 2.200 122.081 119.950 -0.115 0.000 2.784 91 F HA 0.431 4.956 4.527 -0.003 0.000 0.316 91 F C 0.219 176.094 175.800 0.124 0.000 1.026 91 F CA 0.118 58.190 58.000 0.120 0.000 1.188 91 F CB -0.117 39.049 39.000 0.277 0.000 0.999 91 F HN 0.563 nan 8.300 nan 0.000 0.605 92 Q N 0.591 120.038 119.800 -0.589 0.000 2.874 92 Q HA 0.411 4.750 4.340 -0.003 0.000 0.303 92 Q C -2.136 173.663 176.000 -0.334 0.000 0.876 92 Q CA -0.857 54.779 55.803 -0.279 0.000 0.765 92 Q CB 2.306 30.803 28.738 -0.401 0.000 1.478 92 Q HN 0.293 nan 8.270 nan 0.000 0.434 93 F N -0.035 119.778 119.950 -0.228 0.000 2.619 93 F HA 0.816 5.341 4.527 -0.003 0.000 0.308 93 F C -1.188 174.435 175.800 -0.294 0.000 1.097 93 F CA -0.512 57.276 58.000 -0.353 0.000 0.953 93 F CB 1.545 40.377 39.000 -0.280 0.000 1.287 93 F HN 0.745 nan 8.300 nan 0.000 0.446 94 H N -0.202 118.769 119.070 -0.165 0.000 2.948 94 H HA 0.631 5.185 4.556 -0.002 0.000 0.315 94 H C -2.323 172.731 175.328 -0.456 0.000 1.360 94 H CA -1.087 54.760 56.048 -0.336 0.000 1.125 94 H CB 1.902 31.533 29.762 -0.218 0.000 1.844 94 H HN 0.665 nan 8.280 nan 0.000 0.529 95 F N 0.009 119.887 119.950 -0.119 0.000 2.593 95 F HA 0.492 5.018 4.527 -0.002 0.000 0.320 95 F C 0.104 175.735 175.800 -0.281 0.000 1.060 95 F CA -0.654 57.300 58.000 -0.077 0.000 0.940 95 F CB 2.096 41.022 39.000 -0.123 0.000 1.268 95 F HN 0.411 nan 8.300 nan 0.000 0.475 96 H N 0.177 119.367 119.070 0.201 0.000 2.679 96 H HA 0.373 4.928 4.556 -0.003 0.000 0.360 96 H C -1.535 173.956 175.328 0.272 0.000 1.105 96 H CA -0.881 55.147 56.048 -0.033 0.000 1.196 96 H CB 2.362 32.090 29.762 -0.058 0.000 1.636 96 H HN 0.808 nan 8.280 nan 0.000 0.531 97 W N 1.426 122.855 121.300 0.214 0.000 3.025 97 W HA 0.677 5.335 4.660 -0.003 0.000 0.343 97 W C -0.983 175.647 176.519 0.185 0.000 1.246 97 W CA -1.256 56.223 57.345 0.224 0.000 1.178 97 W CB 0.525 30.154 29.460 0.280 0.000 1.463 97 W HN 0.718 nan 8.180 nan 0.000 0.578 98 G N -0.284 108.785 108.800 0.448 0.000 2.932 98 G HA2 0.437 4.396 3.960 -0.003 0.000 0.283 98 G HA3 0.437 4.396 3.960 -0.003 0.000 0.283 98 G C 0.265 175.369 174.900 0.339 0.000 1.336 98 G CA -0.421 44.867 45.100 0.313 0.000 1.056 98 G HN 0.995 nan 8.290 nan 0.000 0.522 99 S N -1.530 114.277 115.700 0.179 0.000 2.453 99 S HA 0.049 4.517 4.470 -0.003 0.000 0.231 99 S C 1.210 175.870 174.600 0.101 0.000 1.005 99 S CA 1.204 59.469 58.200 0.109 0.000 0.949 99 S CB -0.478 62.679 63.200 -0.070 0.000 0.774 99 S HN 1.055 nan 8.310 nan 0.000 0.510 100 T N -0.664 113.954 114.554 0.106 0.000 2.918 100 T HA 0.486 4.835 4.350 -0.003 0.000 0.286 100 T C 0.388 175.127 174.700 0.065 0.000 1.026 100 T CA -0.971 61.171 62.100 0.069 0.000 1.031 100 T CB 1.250 70.156 68.868 0.063 0.000 1.046 100 T HN -0.059 nan 8.240 nan 0.000 0.479 101 N N 0.737 119.446 118.700 0.016 0.000 2.459 101 N HA -0.041 4.697 4.740 -0.003 0.000 0.181 101 N C 1.119 176.603 175.510 -0.044 0.000 1.046 101 N CA 0.801 53.852 53.050 0.001 0.000 0.904 101 N CB -0.035 38.437 38.487 -0.024 0.000 0.964 101 N HN 0.692 nan 8.380 nan 0.000 0.444 102 E N -0.554 119.556 120.200 -0.151 0.000 2.276 102 E HA 0.073 4.421 4.350 -0.003 0.000 0.193 102 E C -0.198 176.120 176.600 -0.470 0.000 0.983 102 E CA 0.626 56.806 56.400 -0.367 0.000 0.861 102 E CB 0.105 29.457 29.700 -0.580 0.000 0.817 102 E HN 0.489 nan 8.360 nan 0.000 0.485 103 H N -1.324 117.797 119.070 0.084 0.000 2.854 103 H HA 0.586 5.140 4.556 -0.003 0.000 0.275 103 H C 0.235 175.643 175.328 0.134 0.000 1.198 103 H CA -0.429 55.679 56.048 0.099 0.000 1.489 103 H CB 1.464 31.264 29.762 0.065 0.000 1.519 103 H HN 0.151 nan 8.280 nan 0.000 0.503 104 G N 1.401 110.362 108.800 0.268 0.000 4.250 104 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.242 104 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.242 104 G C 0.202 175.259 174.900 0.262 0.000 1.075 104 G CA -0.003 45.255 45.100 0.264 0.000 0.846 104 G HN 0.541 nan 8.290 nan 0.000 0.445 105 S N -0.501 115.356 115.700 0.263 0.000 2.655 105 S HA 0.463 4.931 4.470 -0.003 0.000 0.265 105 S C 0.714 175.401 174.600 0.144 0.000 1.240 105 S CA -0.163 58.181 58.200 0.241 0.000 0.986 105 S CB 2.023 65.393 63.200 0.284 0.000 0.985 105 S HN 0.154 nan 8.310 nan 0.000 0.562 106 E N 0.167 120.419 120.200 0.087 0.000 2.110 106 E HA 0.067 4.415 4.350 -0.003 0.000 0.193 106 E C -0.144 176.376 176.600 -0.133 0.000 0.950 106 E CA 0.416 56.776 56.400 -0.067 0.000 0.840 106 E CB -0.202 29.386 29.700 -0.187 0.000 0.809 106 E HN 0.749 nan 8.360 nan 0.000 0.465 107 H N 0.713 119.754 119.070 -0.047 0.000 2.562 107 H HA 0.177 4.732 4.556 -0.002 0.000 0.352 107 H C 0.148 175.452 175.328 -0.040 0.000 1.125 107 H CA 0.303 56.293 56.048 -0.097 0.000 1.379 107 H CB 1.075 30.759 29.762 -0.129 0.000 1.464 107 H HN 0.018 nan 8.280 nan 0.000 0.563 108 T N -0.756 113.832 114.554 0.057 0.000 2.924 108 T HA 0.662 5.010 4.350 -0.003 0.000 0.291 108 T C -0.905 173.787 174.700 -0.014 0.000 1.045 108 T CA -0.953 61.187 62.100 0.067 0.000 1.015 108 T CB 1.164 70.064 68.868 0.052 0.000 1.103 108 T HN 0.289 nan 8.240 nan 0.000 0.496 109 V N 2.391 122.331 119.914 0.044 0.000 2.483 109 V HA 0.397 4.515 4.120 -0.003 0.000 0.297 109 V C -0.399 175.701 176.094 0.010 0.000 1.027 109 V CA -0.753 61.516 62.300 -0.051 0.000 0.855 109 V CB 1.117 32.924 31.823 -0.027 0.000 0.995 109 V HN 1.130 nan 8.190 nan 0.000 0.424 110 D N 4.139 124.506 120.400 -0.056 0.000 2.751 110 D HA -0.207 4.432 4.640 -0.003 0.000 0.233 110 D C 1.358 177.658 176.300 0.000 0.000 1.149 110 D CA 1.734 55.721 54.000 -0.022 0.000 0.682 110 D CB -0.969 39.837 40.800 0.010 0.000 1.068 110 D HN 1.480 nan 8.370 nan 0.000 0.429 111 G N -2.105 106.690 108.800 -0.009 0.000 2.205 111 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.261 111 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.261 111 G C 0.416 175.333 174.900 0.030 0.000 0.980 111 G CA 0.291 45.389 45.100 -0.002 0.000 0.632 111 G HN 0.595 nan 8.290 nan 0.000 0.533 112 V N 1.303 121.263 119.914 0.077 0.000 2.406 112 V HA 0.509 4.628 4.120 -0.003 0.000 0.272 112 V C 0.582 176.815 176.094 0.232 0.000 1.043 112 V CA -0.279 62.095 62.300 0.124 0.000 0.915 112 V CB 1.484 33.376 31.823 0.115 0.000 0.988 112 V HN 0.412 nan 8.190 nan 0.000 0.466 113 K N 4.220 124.746 120.400 0.210 0.000 2.201 113 K HA 0.436 4.755 4.320 -0.003 0.000 0.278 113 K C -0.912 175.899 176.600 0.351 0.000 1.027 113 K CA -0.337 56.131 56.287 0.301 0.000 0.909 113 K CB 0.651 33.283 32.500 0.221 0.000 1.062 113 K HN 0.498 nan 8.250 nan 0.000 0.465 114 Y N 0.771 121.170 120.300 0.166 0.000 2.436 114 Y HA 0.142 4.691 4.550 -0.002 0.000 0.336 114 Y C 1.646 177.637 175.900 0.153 0.000 1.318 114 Y CA -0.377 57.814 58.100 0.151 0.000 1.493 114 Y CB 1.178 39.733 38.460 0.158 0.000 1.547 114 Y HN 0.708 nan 8.280 nan 0.000 0.549 115 S N -0.371 115.502 115.700 0.289 0.000 2.406 115 S HA 0.370 4.838 4.470 -0.003 0.000 0.224 115 S C 0.299 175.076 174.600 0.294 0.000 1.030 115 S CA 0.765 59.091 58.200 0.210 0.000 0.958 115 S CB -0.023 63.264 63.200 0.146 0.000 0.811 115 S HN 0.668 nan 8.310 nan 0.000 0.489 116 A N 0.324 123.354 122.820 0.349 0.000 2.536 116 A HA 0.773 5.092 4.320 -0.003 0.000 0.293 116 A C -1.597 176.220 177.584 0.388 0.000 1.119 116 A CA -0.654 51.629 52.037 0.411 0.000 0.654 116 A CB 1.216 20.502 19.000 0.477 0.000 1.291 116 A HN 0.122 nan 8.150 nan 0.000 0.439 117 E N -0.534 119.916 120.200 0.417 0.000 2.335 117 E HA 0.484 4.833 4.350 -0.003 0.000 0.280 117 E C -2.170 174.593 176.600 0.272 0.000 0.918 117 E CA -0.608 55.983 56.400 0.317 0.000 0.765 117 E CB 1.932 31.772 29.700 0.233 0.000 1.218 117 E HN 0.791 nan 8.360 nan 0.000 0.425 118 L N 4.263 125.605 121.223 0.197 0.000 2.295 118 L HA 0.459 4.798 4.340 -0.003 0.000 0.285 118 L C -1.464 175.440 176.870 0.057 0.000 1.035 118 L CA -0.065 54.726 54.840 -0.081 0.000 0.806 118 L CB 1.023 43.013 42.059 -0.114 0.000 1.214 118 L HN 0.608 nan 8.230 nan 0.000 0.426 119 H N 4.104 123.068 119.070 -0.177 0.000 2.539 119 H HA 0.567 5.122 4.556 -0.002 0.000 0.332 119 H C -1.082 174.025 175.328 -0.369 0.000 1.031 119 H CA -1.175 54.768 56.048 -0.175 0.000 1.206 119 H CB 1.783 31.432 29.762 -0.188 0.000 1.446 119 H HN 0.437 nan 8.280 nan 0.000 0.496 120 V N 3.033 122.853 119.914 -0.157 0.000 2.334 120 V HA 0.483 4.601 4.120 -0.003 0.000 0.281 120 V C 0.130 175.957 176.094 -0.445 0.000 1.016 120 V CA -0.683 61.443 62.300 -0.290 0.000 0.832 120 V CB 0.886 32.601 31.823 -0.180 0.000 0.999 120 V HN 0.840 nan 8.190 nan 0.000 0.439 121 A N 4.238 126.636 122.820 -0.704 0.000 2.312 121 A HA 0.926 5.245 4.320 -0.003 0.000 0.328 121 A C -0.733 176.317 177.584 -0.889 0.000 1.158 121 A CA -0.388 51.233 52.037 -0.693 0.000 0.821 121 A CB 0.723 19.260 19.000 -0.771 0.000 1.170 121 A HN 0.973 nan 8.150 nan 0.000 0.490 122 H N 0.090 119.129 119.070 -0.052 0.000 2.961 122 H HA 0.630 5.185 4.556 -0.001 0.000 0.371 122 H C -0.961 174.660 175.328 0.488 0.000 1.190 122 H CA -0.551 55.618 56.048 0.202 0.000 1.138 122 H CB 1.187 30.954 29.762 0.009 0.000 1.816 122 H HN 0.896 nan 8.280 nan 0.000 0.551 123 W N 0.764 122.324 121.300 0.432 0.000 2.781 123 W HA 0.454 5.114 4.660 -0.001 0.000 0.345 123 W C -0.821 175.700 176.519 0.003 0.000 1.085 123 W CA -0.892 56.580 57.345 0.211 0.000 1.198 123 W CB 1.072 30.523 29.460 -0.014 0.000 1.423 123 W HN 0.472 nan 8.180 nan 0.000 0.532 124 N N 1.985 120.693 118.700 0.014 0.000 2.466 124 N HA -0.009 4.730 4.740 -0.003 0.000 0.263 124 N C 1.097 176.533 175.510 -0.123 0.000 1.178 124 N CA 0.447 53.190 53.050 -0.511 0.000 0.983 124 N CB 0.700 38.980 38.487 -0.345 0.000 1.331 124 N HN 0.470 nan 8.380 nan 0.000 0.500 125 S N 1.866 117.248 115.700 -0.530 0.000 2.527 125 S HA 0.018 4.486 4.470 -0.003 0.000 0.222 125 S C 1.643 176.120 174.600 -0.206 0.000 0.985 125 S CA 0.399 58.295 58.200 -0.506 0.000 0.921 125 S CB 0.107 62.797 63.200 -0.850 0.000 0.772 125 S HN 0.438 nan 8.310 nan 0.000 0.529 126 A N 1.224 123.894 122.820 -0.251 0.000 2.119 126 A HA 0.240 4.558 4.320 -0.003 0.000 0.216 126 A C 2.069 179.538 177.584 -0.191 0.000 1.152 126 A CA 0.571 52.491 52.037 -0.196 0.000 0.708 126 A CB -0.039 18.835 19.000 -0.210 0.000 0.805 126 A HN 0.318 nan 8.150 nan 0.000 0.460 127 K N -2.000 118.251 120.400 -0.248 0.000 2.474 127 K HA 0.262 4.580 4.320 -0.003 0.000 0.204 127 K C -0.914 175.286 176.600 -0.668 0.000 1.220 127 K CA 0.280 56.274 56.287 -0.488 0.000 0.966 127 K CB 0.411 32.448 32.500 -0.772 0.000 1.049 127 K HN 0.484 nan 8.250 nan 0.000 0.554 128 Y N 0.024 120.365 120.300 0.069 0.000 2.562 128 Y HA 0.144 4.693 4.550 -0.002 0.000 0.343 128 Y C 1.486 177.503 175.900 0.196 0.000 1.025 128 Y CA -0.782 57.379 58.100 0.103 0.000 1.082 128 Y CB 1.782 40.290 38.460 0.080 0.000 1.264 128 Y HN -0.113 nan 8.280 nan 0.000 0.478 129 S N -0.907 114.934 115.700 0.234 0.000 2.503 129 S HA 0.207 4.676 4.470 -0.003 0.000 0.217 129 S C 0.344 174.984 174.600 0.067 0.000 0.999 129 S CA 0.508 58.801 58.200 0.156 0.000 0.914 129 S CB -0.179 63.061 63.200 0.068 0.000 0.782 129 S HN 0.647 nan 8.310 nan 0.000 0.520 130 S N -0.216 115.368 115.700 -0.193 0.000 2.643 130 S HA 0.564 5.033 4.470 -0.003 0.000 0.270 130 S C 0.125 173.994 174.600 -1.218 0.000 1.166 130 S CA -0.499 57.286 58.200 -0.691 0.000 0.815 130 S CB 0.885 63.865 63.200 -0.368 0.000 1.139 130 S HN 0.228 nan 8.310 nan 0.000 0.472 131 L N 1.547 121.860 121.223 -1.516 0.000 2.109 131 L HA 0.324 4.663 4.340 -0.003 0.000 0.207 131 L C 2.588 179.034 176.870 -0.707 0.000 1.086 131 L CA 2.464 56.478 54.840 -1.376 0.000 0.760 131 L CB -1.348 39.876 42.059 -1.393 0.000 0.910 131 L HN 0.964 nan 8.230 nan 0.000 0.437 132 A N -0.634 121.875 122.820 -0.518 0.000 1.917 132 A HA -0.279 4.040 4.320 -0.003 0.000 0.219 132 A C 2.348 179.758 177.584 -0.290 0.000 1.182 132 A CA 2.096 53.946 52.037 -0.313 0.000 0.633 132 A CB -0.740 18.124 19.000 -0.226 0.000 0.819 132 A HN 0.634 nan 8.150 nan 0.000 0.448 133 E N -0.628 119.387 120.200 -0.308 0.000 2.028 133 E HA -0.064 4.285 4.350 -0.003 0.000 0.190 133 E C 2.267 178.609 176.600 -0.431 0.000 0.984 133 E CA 0.831 57.072 56.400 -0.266 0.000 0.800 133 E CB -0.199 29.418 29.700 -0.139 0.000 0.758 133 E HN 0.541 nan 8.360 nan 0.000 0.448 134 A N 1.089 123.576 122.820 -0.554 0.000 2.019 134 A HA -0.069 4.250 4.320 -0.003 0.000 0.219 134 A C 2.285 179.556 177.584 -0.522 0.000 1.164 134 A CA 1.489 53.037 52.037 -0.815 0.000 0.644 134 A CB -0.481 18.268 19.000 -0.419 0.000 0.805 134 A HN 0.355 nan 8.150 nan 0.000 0.449 135 A N 0.355 122.945 122.820 -0.384 0.000 1.978 135 A HA -0.098 4.220 4.320 -0.003 0.000 0.220 135 A C 2.323 179.712 177.584 -0.325 0.000 1.170 135 A CA 2.181 54.078 52.037 -0.233 0.000 0.636 135 A CB -0.692 18.234 19.000 -0.125 0.000 0.810 135 A HN 1.013 nan 8.150 nan 0.000 0.448 136 S N -1.530 113.831 115.700 -0.566 0.000 2.556 136 S HA 0.194 4.662 4.470 -0.003 0.000 0.216 136 S C 0.414 174.778 174.600 -0.394 0.000 0.970 136 S CA -0.368 57.379 58.200 -0.754 0.000 0.912 136 S CB 0.161 62.813 63.200 -0.913 0.000 0.790 136 S HN 0.246 nan 8.310 nan 0.000 0.504 137 K N 1.724 121.917 120.400 -0.345 0.000 2.143 137 K HA 0.613 4.931 4.320 -0.003 0.000 0.272 137 K C 1.270 177.822 176.600 -0.080 0.000 1.001 137 K CA -0.010 56.150 56.287 -0.211 0.000 0.915 137 K CB 0.906 33.213 32.500 -0.321 0.000 1.047 137 K HN 0.106 nan 8.250 nan 0.000 0.458 138 A N 2.200 125.024 122.820 0.006 0.000 1.958 138 A HA -0.215 4.103 4.320 -0.003 0.000 0.221 138 A C 0.978 178.621 177.584 0.100 0.000 1.178 138 A CA 2.350 54.419 52.037 0.054 0.000 0.642 138 A CB -0.409 18.633 19.000 0.070 0.000 0.816 138 A HN 0.791 nan 8.150 nan 0.000 0.453 139 D N -1.779 118.715 120.400 0.157 0.000 2.424 139 D HA 0.227 4.865 4.640 -0.003 0.000 0.220 139 D C 1.295 177.779 176.300 0.307 0.000 1.150 139 D CA 0.595 54.752 54.000 0.261 0.000 0.831 139 D CB -0.759 40.221 40.800 0.299 0.000 0.981 139 D HN 0.243 nan 8.370 nan 0.000 0.500 140 G N 0.499 109.370 108.800 0.118 0.000 2.402 140 G HA2 0.066 4.025 3.960 -0.003 0.000 0.216 140 G HA3 0.066 4.025 3.960 -0.003 0.000 0.216 140 G C 0.702 175.745 174.900 0.237 0.000 1.162 140 G CA 0.416 45.533 45.100 0.029 0.000 0.777 140 G HN 0.294 nan 8.290 nan 0.000 0.539 141 L N -0.476 120.877 121.223 0.216 0.000 2.354 141 L HA 0.751 5.089 4.340 -0.003 0.000 0.264 141 L C -0.556 176.318 176.870 0.006 0.000 1.008 141 L CA -1.158 53.814 54.840 0.219 0.000 0.819 141 L CB 2.527 44.655 42.059 0.115 0.000 1.339 141 L HN 0.044 nan 8.230 nan 0.000 0.420 142 A N 1.896 124.638 122.820 -0.131 0.000 2.343 142 A HA 0.813 5.131 4.320 -0.003 0.000 0.308 142 A C -1.110 176.330 177.584 -0.241 0.000 1.092 142 A CA -0.491 51.304 52.037 -0.403 0.000 0.751 142 A CB 1.587 19.973 19.000 -1.023 0.000 1.203 142 A HN 0.360 nan 8.150 nan 0.000 0.452 143 V N 4.038 123.685 119.914 -0.446 0.000 2.531 143 V HA 0.374 4.492 4.120 -0.003 0.000 0.301 143 V C -0.253 175.693 176.094 -0.247 0.000 1.034 143 V CA -0.295 61.723 62.300 -0.470 0.000 0.865 143 V CB 1.602 32.800 31.823 -1.042 0.000 0.995 143 V HN 0.803 nan 8.190 nan 0.000 0.424 144 I N 3.872 124.415 120.570 -0.044 0.000 2.371 144 I HA 0.520 4.689 4.170 -0.003 0.000 0.290 144 I C 0.928 177.147 176.117 0.170 0.000 1.028 144 I CA 0.196 61.531 61.300 0.058 0.000 1.345 144 I CB 1.304 39.343 38.000 0.064 0.000 1.407 144 I HN 0.745 nan 8.210 nan 0.000 0.501 145 G N 5.794 114.761 108.800 0.279 0.000 2.416 145 G HA2 0.596 4.555 3.960 -0.003 0.000 0.324 145 G HA3 0.596 4.555 3.960 -0.003 0.000 0.324 145 G C -1.001 174.042 174.900 0.239 0.000 1.194 145 G CA -0.290 45.040 45.100 0.383 0.000 0.922 145 G HN 0.359 nan 8.290 nan 0.000 0.467 146 V N 3.633 123.682 119.914 0.226 0.000 2.483 146 V HA 0.356 4.475 4.120 -0.003 0.000 0.297 146 V C 0.117 176.315 176.094 0.173 0.000 1.027 146 V CA -0.687 61.711 62.300 0.163 0.000 0.855 146 V CB 1.461 33.366 31.823 0.135 0.000 0.995 146 V HN 0.652 nan 8.190 nan 0.000 0.424 147 L N 5.410 126.694 121.223 0.102 0.000 2.380 147 L HA 0.492 4.831 4.340 -0.003 0.000 0.273 147 L C -0.029 176.953 176.870 0.187 0.000 1.138 147 L CA 0.241 55.107 54.840 0.042 0.000 0.832 147 L CB 0.584 42.411 42.059 -0.387 0.000 1.124 147 L HN 0.515 nan 8.230 nan 0.000 0.454 148 M N 4.055 123.833 119.600 0.296 0.000 2.243 148 M HA 0.400 4.879 4.480 -0.003 0.000 0.324 148 M C -0.558 175.969 176.300 0.378 0.000 1.031 148 M CA -0.353 55.142 55.300 0.325 0.000 0.949 148 M CB 1.957 34.757 32.600 0.333 0.000 1.615 148 M HN 0.388 nan 8.290 nan 0.000 0.430 149 K N 2.553 123.136 120.400 0.305 0.000 2.358 149 K HA 0.438 4.756 4.320 -0.003 0.000 0.260 149 K C -1.231 175.432 176.600 0.106 0.000 0.956 149 K CA -0.562 55.844 56.287 0.199 0.000 0.834 149 K CB 2.356 34.974 32.500 0.197 0.000 1.102 149 K HN 0.556 nan 8.250 nan 0.000 0.431 150 V N 3.761 123.708 119.914 0.054 0.000 2.585 150 V HA 0.365 4.484 4.120 -0.003 0.000 0.296 150 V C 0.560 176.660 176.094 0.009 0.000 1.035 150 V CA 1.457 63.770 62.300 0.022 0.000 1.084 150 V CB 0.570 32.389 31.823 -0.005 0.000 0.953 150 V HN 1.076 nan 8.190 nan 0.000 0.483 151 G N 5.697 114.502 108.800 0.009 0.000 2.927 151 G HA2 0.180 4.138 3.960 -0.003 0.000 0.111 151 G HA3 0.180 4.138 3.960 -0.003 0.000 0.111 151 G C -0.507 174.395 174.900 0.002 0.000 1.198 151 G CA -0.524 44.579 45.100 0.006 0.000 1.382 151 G HN 0.531 nan 8.290 nan 0.000 0.663 152 E N 1.269 121.476 120.200 0.012 0.000 2.373 152 E HA 0.504 4.853 4.350 -0.003 0.000 0.267 152 E C 0.614 177.219 176.600 0.008 0.000 1.032 152 E CA 0.091 56.496 56.400 0.009 0.000 0.889 152 E CB 1.467 31.176 29.700 0.016 0.000 0.984 152 E HN 0.693 nan 8.360 nan 0.000 0.425 153 A N 3.611 126.429 122.820 -0.003 0.000 2.531 153 A HA -0.038 4.280 4.320 -0.003 0.000 0.236 153 A C 0.486 178.077 177.584 0.013 0.000 1.062 153 A CA -0.106 51.925 52.037 -0.010 0.000 0.760 153 A CB -0.042 18.946 19.000 -0.020 0.000 0.995 153 A HN 0.473 nan 8.150 nan 0.000 0.501 154 N N 2.992 121.704 118.700 0.019 0.000 2.485 154 N HA 0.293 5.031 4.740 -0.003 0.000 0.243 154 N C -1.734 173.810 175.510 0.057 0.000 0.987 154 N CA -2.323 50.758 53.050 0.052 0.000 0.940 154 N CB 1.388 39.924 38.487 0.082 0.000 1.122 154 N HN 0.288 nan 8.380 nan 0.000 0.509 155 P HA -0.091 nan 4.420 nan 0.000 0.222 155 P C 0.414 177.775 177.300 0.101 0.000 1.147 155 P CA 1.062 64.200 63.100 0.063 0.000 0.790 155 P CB 0.503 32.234 31.700 0.052 0.000 0.780 156 K N -0.371 120.105 120.400 0.126 0.000 2.362 156 K HA 0.023 4.341 4.320 -0.003 0.000 0.200 156 K C 1.996 178.747 176.600 0.251 0.000 1.046 156 K CA 0.631 57.031 56.287 0.187 0.000 0.952 156 K CB -0.425 32.181 32.500 0.178 0.000 0.753 156 K HN 0.203 nan 8.250 nan 0.000 0.466 157 L N 0.285 121.629 121.223 0.202 0.000 2.418 157 L HA -0.069 4.270 4.340 -0.003 0.000 0.218 157 L C 2.330 179.300 176.870 0.167 0.000 1.125 157 L CA 0.183 55.156 54.840 0.223 0.000 0.835 157 L CB -0.143 42.010 42.059 0.157 0.000 0.953 157 L HN 0.124 nan 8.230 nan 0.000 0.454 158 Q N 1.423 121.297 119.800 0.123 0.000 2.065 158 Q HA -0.301 4.038 4.340 -0.003 0.000 0.213 158 Q C 2.020 178.075 176.000 0.091 0.000 1.012 158 Q CA 2.116 57.968 55.803 0.082 0.000 0.876 158 Q CB -0.113 28.667 28.738 0.070 0.000 0.954 158 Q HN 0.313 nan 8.270 nan 0.000 0.413 159 K N -1.100 119.377 120.400 0.128 0.000 2.152 159 K HA -0.119 4.200 4.320 -0.003 0.000 0.206 159 K C 2.011 178.731 176.600 0.199 0.000 1.048 159 K CA 1.374 57.733 56.287 0.120 0.000 0.933 159 K CB -0.113 32.432 32.500 0.075 0.000 0.721 159 K HN 0.095 nan 8.250 nan 0.000 0.447 160 V N 1.598 121.620 119.914 0.180 0.000 2.323 160 V HA -0.198 3.921 4.120 -0.003 0.000 0.244 160 V C 2.171 178.289 176.094 0.040 0.000 1.041 160 V CA 1.422 63.804 62.300 0.136 0.000 1.025 160 V CB -0.379 31.595 31.823 0.252 0.000 0.656 160 V HN 0.261 nan 8.190 nan 0.000 0.451 161 L N -0.007 121.242 121.223 0.045 0.000 2.042 161 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 161 L C 2.387 179.223 176.870 -0.056 0.000 1.076 161 L CA 1.665 56.479 54.840 -0.044 0.000 0.749 161 L CB -0.814 41.203 42.059 -0.070 0.000 0.893 161 L HN 0.364 nan 8.230 nan 0.000 0.432 162 D N 0.214 120.609 120.400 -0.008 0.000 2.144 162 D HA -0.142 4.496 4.640 -0.003 0.000 0.199 162 D C 2.208 178.504 176.300 -0.007 0.000 0.984 162 D CA 1.444 55.440 54.000 -0.007 0.000 0.834 162 D CB -0.018 40.790 40.800 0.013 0.000 0.955 162 D HN 0.327 nan 8.370 nan 0.000 0.465 163 A N 0.816 123.652 122.820 0.027 0.000 2.015 163 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 163 A C 2.326 179.863 177.584 -0.078 0.000 1.163 163 A CA 0.515 52.571 52.037 0.031 0.000 0.646 163 A CB -0.630 18.471 19.000 0.169 0.000 0.806 163 A HN 0.206 nan 8.150 nan 0.000 0.448 164 L N -0.528 120.597 121.223 -0.164 0.000 2.127 164 L HA -0.300 4.038 4.340 -0.003 0.000 0.211 164 L C 2.697 179.480 176.870 -0.145 0.000 1.089 164 L CA 1.662 56.360 54.840 -0.237 0.000 0.757 164 L CB -0.929 40.951 42.059 -0.299 0.000 0.899 164 L HN 0.555 nan 8.230 nan 0.000 0.434 165 Q N 0.278 120.019 119.800 -0.098 0.000 2.181 165 Q HA -0.170 4.168 4.340 -0.003 0.000 0.205 165 Q C 2.246 178.212 176.000 -0.057 0.000 0.980 165 Q CA 1.574 57.335 55.803 -0.069 0.000 0.862 165 Q CB -0.309 28.398 28.738 -0.052 0.000 0.905 165 Q HN 0.572 nan 8.270 nan 0.000 0.429 166 A N 1.214 124.003 122.820 -0.053 0.000 2.208 166 A HA 0.090 4.408 4.320 -0.003 0.000 0.209 166 A C 1.483 179.039 177.584 -0.046 0.000 1.161 166 A CA 0.247 52.261 52.037 -0.039 0.000 0.782 166 A CB -0.185 18.803 19.000 -0.021 0.000 0.816 166 A HN 0.497 nan 8.150 nan 0.000 0.477 167 I N -4.559 115.969 120.570 -0.069 0.000 2.979 167 I HA 0.435 4.603 4.170 -0.003 0.000 0.337 167 I C 0.875 176.950 176.117 -0.069 0.000 1.453 167 I CA -0.510 60.750 61.300 -0.067 0.000 0.891 167 I CB 0.617 38.570 38.000 -0.079 0.000 1.887 167 I HN -0.093 nan 8.210 nan 0.000 0.546 168 K N 2.206 122.572 120.400 -0.057 0.000 2.074 168 K HA -0.056 4.263 4.320 -0.003 0.000 0.209 168 K C 0.808 177.390 176.600 -0.030 0.000 1.048 168 K CA 2.399 58.658 56.287 -0.047 0.000 0.926 168 K CB -0.302 32.174 32.500 -0.040 0.000 0.713 168 K HN 0.731 nan 8.250 nan 0.000 0.444 169 T N -2.305 112.232 114.554 -0.027 0.000 2.942 169 T HA 0.358 4.707 4.350 -0.003 0.000 0.289 169 T C -0.654 174.028 174.700 -0.030 0.000 1.044 169 T CA -1.127 60.960 62.100 -0.022 0.000 1.023 169 T CB 1.448 70.304 68.868 -0.019 0.000 1.123 169 T HN 0.102 nan 8.240 nan 0.000 0.512 170 K N 0.209 120.589 120.400 -0.033 0.000 2.491 170 K HA 0.337 4.655 4.320 -0.003 0.000 0.279 170 K C 1.459 178.034 176.600 -0.042 0.000 1.026 170 K CA 1.522 57.781 56.287 -0.047 0.000 1.070 170 K CB -0.703 31.768 32.500 -0.048 0.000 0.887 170 K HN 1.116 nan 8.250 nan 0.000 0.481 171 G N 2.845 111.616 108.800 -0.049 0.000 2.217 171 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 171 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 171 G C -0.291 174.591 174.900 -0.030 0.000 0.990 171 G CA -0.062 45.015 45.100 -0.037 0.000 0.627 171 G HN 0.518 nan 8.290 nan 0.000 0.522 172 K N 1.201 121.581 120.400 -0.032 0.000 2.326 172 K HA 0.550 4.869 4.320 -0.003 0.000 0.275 172 K C 0.906 177.489 176.600 -0.028 0.000 1.018 172 K CA 0.134 56.404 56.287 -0.028 0.000 0.962 172 K CB 0.849 33.331 32.500 -0.030 0.000 0.953 172 K HN 0.877 nan 8.250 nan 0.000 0.475 173 R N -0.361 120.128 120.500 -0.019 0.000 2.739 173 R HA 0.859 5.197 4.340 -0.003 0.000 0.271 173 R C -1.357 174.941 176.300 -0.003 0.000 1.010 173 R CA -1.235 54.858 56.100 -0.012 0.000 0.897 173 R CB 1.679 31.977 30.300 -0.005 0.000 1.236 173 R HN 0.500 nan 8.270 nan 0.000 0.466 174 A N 1.182 124.007 122.820 0.008 0.000 2.604 174 A HA 0.682 5.000 4.320 -0.003 0.000 0.295 174 A C -2.931 174.682 177.584 0.049 0.000 1.067 174 A CA -1.783 50.267 52.037 0.023 0.000 0.683 174 A CB 1.770 20.786 19.000 0.026 0.000 1.281 174 A HN 0.520 nan 8.150 nan 0.000 0.407 175 P HA 0.404 nan 4.420 nan 0.000 0.268 175 P C -1.049 176.309 177.300 0.097 0.000 1.205 175 P CA 0.446 63.573 63.100 0.045 0.000 0.771 175 P CB 0.113 31.822 31.700 0.014 0.000 0.858 176 F N 2.514 122.422 119.950 -0.070 0.000 2.941 176 F HA 0.363 4.888 4.527 -0.003 0.000 0.359 176 F C -0.435 175.317 175.800 -0.079 0.000 1.231 176 F CA -0.022 57.925 58.000 -0.087 0.000 1.089 176 F CB 0.901 39.824 39.000 -0.129 0.000 1.407 176 F HN 0.294 nan 8.300 nan 0.000 0.538 177 T N 0.696 115.052 114.554 -0.330 0.000 2.926 177 T HA 0.406 4.755 4.350 -0.003 0.000 0.289 177 T C -0.311 174.301 174.700 -0.147 0.000 1.054 177 T CA -0.879 61.121 62.100 -0.167 0.000 1.015 177 T CB 1.560 70.377 68.868 -0.085 0.000 1.167 177 T HN 0.456 nan 8.240 nan 0.000 0.526 178 N N 0.110 118.811 118.700 0.002 0.000 2.667 178 N HA -0.164 4.575 4.740 -0.003 0.000 0.263 178 N C -1.245 174.367 175.510 0.171 0.000 1.038 178 N CA 0.732 53.824 53.050 0.069 0.000 0.749 178 N CB -1.407 37.097 38.487 0.028 0.000 0.892 178 N HN 0.705 nan 8.380 nan 0.000 0.546 179 F N 0.579 120.575 119.950 0.078 0.000 2.581 179 F HA 0.330 4.856 4.527 -0.002 0.000 0.311 179 F C -0.939 175.074 175.800 0.356 0.000 1.113 179 F CA -1.177 56.943 58.000 0.200 0.000 0.935 179 F CB 1.558 40.697 39.000 0.232 0.000 1.232 179 F HN -0.092 nan 8.300 nan 0.000 0.445 180 D N 7.723 127.881 120.400 -0.403 0.000 2.460 180 D HA 0.372 5.011 4.640 -0.003 0.000 0.232 180 D C -1.943 174.021 176.300 -0.559 0.000 1.079 180 D CA -2.537 51.308 54.000 -0.258 0.000 0.864 180 D CB 1.888 42.611 40.800 -0.128 0.000 1.048 180 D HN 0.237 nan 8.370 nan 0.000 0.523 181 P HA -0.117 nan 4.420 nan 0.000 0.234 181 P C 1.118 178.365 177.300 -0.088 0.000 1.167 181 P CA 0.501 63.459 63.100 -0.237 0.000 0.763 181 P CB 0.118 31.690 31.700 -0.214 0.000 0.835 182 S N -0.190 115.564 115.700 0.091 0.000 2.447 182 S HA -0.128 4.340 4.470 -0.003 0.000 0.233 182 S C 1.851 176.433 174.600 -0.030 0.000 1.006 182 S CA 1.710 59.950 58.200 0.067 0.000 0.957 182 S CB -1.971 61.220 63.200 -0.015 0.000 0.773 182 S HN 0.331 nan 8.310 nan 0.000 0.507 183 T N 0.681 115.179 114.554 -0.093 0.000 2.929 183 T HA 0.110 4.458 4.350 -0.003 0.000 0.271 183 T C 1.574 176.279 174.700 0.009 0.000 1.085 183 T CA 0.988 63.052 62.100 -0.059 0.000 1.125 183 T CB -0.681 68.126 68.868 -0.102 0.000 0.874 183 T HN 0.475 nan 8.240 nan 0.000 0.494 184 L N -0.071 121.157 121.223 0.007 0.000 2.509 184 L HA 0.374 4.712 4.340 -0.003 0.000 0.222 184 L C 0.800 177.699 176.870 0.048 0.000 1.123 184 L CA -0.056 54.818 54.840 0.058 0.000 0.856 184 L CB -0.356 41.722 42.059 0.031 0.000 0.985 184 L HN 0.227 nan 8.230 nan 0.000 0.456 185 L N 0.577 121.814 121.223 0.022 0.000 2.439 185 L HA 0.322 4.660 4.340 -0.003 0.000 0.261 185 L C -1.876 175.012 176.870 0.029 0.000 1.153 185 L CA -2.023 52.833 54.840 0.028 0.000 0.808 185 L CB -0.273 41.793 42.059 0.012 0.000 1.126 185 L HN -0.152 nan 8.230 nan 0.000 0.460 186 P HA 0.079 nan 4.420 nan 0.000 0.274 186 P C 0.349 177.652 177.300 0.005 0.000 1.246 186 P CA -0.497 62.619 63.100 0.027 0.000 0.795 186 P CB 0.848 32.567 31.700 0.031 0.000 1.006 187 S N -0.360 115.339 115.700 -0.001 0.000 2.383 187 S HA -0.081 4.388 4.470 -0.003 0.000 0.227 187 S C 1.251 175.836 174.600 -0.025 0.000 1.026 187 S CA 0.573 58.765 58.200 -0.014 0.000 0.981 187 S CB -1.015 62.178 63.200 -0.013 0.000 0.818 187 S HN 0.612 nan 8.310 nan 0.000 0.472 188 S N 0.571 116.250 115.700 -0.034 0.000 2.573 188 S HA 0.111 4.579 4.470 -0.003 0.000 0.297 188 S C 0.525 175.105 174.600 -0.032 0.000 1.280 188 S CA -0.267 57.898 58.200 -0.058 0.000 1.061 188 S CB -0.008 63.134 63.200 -0.096 0.000 0.812 188 S HN 0.508 nan 8.310 nan 0.000 0.500 189 L N 3.098 124.306 121.223 -0.025 0.000 2.728 189 L HA 0.282 4.620 4.340 -0.003 0.000 0.238 189 L C 0.052 177.006 176.870 0.139 0.000 1.143 189 L CA -0.040 54.826 54.840 0.044 0.000 0.937 189 L CB 0.153 42.231 42.059 0.032 0.000 1.225 189 L HN 0.595 nan 8.230 nan 0.000 0.507 190 D N 0.573 120.974 120.400 0.002 0.000 2.225 190 D HA 0.485 5.124 4.640 -0.003 0.000 0.249 190 D C -0.516 175.793 176.300 0.014 0.000 1.052 190 D CA 0.110 54.056 54.000 -0.091 0.000 0.909 190 D CB 1.764 42.267 40.800 -0.495 0.000 1.186 190 D HN -0.080 nan 8.370 nan 0.000 0.431 191 F N -1.682 118.223 119.950 -0.074 0.000 2.779 191 F HA 0.605 5.129 4.527 -0.004 0.000 0.316 191 F C -1.645 174.097 175.800 -0.096 0.000 1.164 191 F CA -1.349 56.585 58.000 -0.110 0.000 0.924 191 F CB 1.226 40.224 39.000 -0.003 0.000 1.348 191 F HN 0.157 nan 8.300 nan 0.000 0.467 192 W N 0.545 122.061 121.300 0.359 0.000 2.689 192 W HA 0.637 5.296 4.660 -0.002 0.000 0.340 192 W C -0.713 176.016 176.519 0.350 0.000 1.060 192 W CA -0.782 56.693 57.345 0.218 0.000 1.218 192 W CB 2.130 31.690 29.460 0.166 0.000 1.410 192 W HN 0.711 nan 8.180 nan 0.000 0.528 193 T N 2.472 117.328 114.554 0.502 0.000 2.909 193 T HA 0.680 5.028 4.350 -0.003 0.000 0.299 193 T C -1.702 173.219 174.700 0.367 0.000 1.073 193 T CA -0.217 62.113 62.100 0.383 0.000 0.999 193 T CB 1.383 70.424 68.868 0.288 0.000 1.098 193 T HN 0.314 nan 8.240 nan 0.000 0.477 194 Y N 1.933 122.360 120.300 0.211 0.000 2.592 194 Y HA 0.753 5.301 4.550 -0.002 0.000 0.334 194 Y C -3.265 172.769 175.900 0.224 0.000 1.136 194 Y CA -2.632 55.570 58.100 0.170 0.000 1.042 194 Y CB 0.661 39.198 38.460 0.128 0.000 1.325 194 Y HN 0.394 nan 8.280 nan 0.000 0.457 195 P HA 0.529 nan 4.420 nan 0.000 0.286 195 P C -0.354 177.056 177.300 0.183 0.000 1.269 195 P CA 0.452 63.604 63.100 0.088 0.000 0.787 195 P CB 1.784 33.562 31.700 0.129 0.000 0.920 196 G N 1.533 110.432 108.800 0.165 0.000 2.793 196 G HA2 0.606 4.564 3.960 -0.003 0.000 0.248 196 G HA3 0.606 4.564 3.960 -0.003 0.000 0.248 196 G C -1.020 174.049 174.900 0.281 0.000 1.198 196 G CA -0.229 45.065 45.100 0.322 0.000 0.865 196 G HN 0.657 nan 8.290 nan 0.000 0.534 197 S N -1.491 114.440 115.700 0.385 0.000 2.732 197 S HA 0.748 5.216 4.470 -0.003 0.000 0.293 197 S C -0.457 174.332 174.600 0.314 0.000 1.159 197 S CA -0.757 57.596 58.200 0.254 0.000 0.847 197 S CB 1.015 64.309 63.200 0.157 0.000 1.169 197 S HN 0.644 nan 8.310 nan 0.000 0.501 198 L N 1.388 122.677 121.223 0.110 0.000 2.467 198 L HA 0.261 4.599 4.340 -0.003 0.000 0.270 198 L C 1.672 178.554 176.870 0.021 0.000 1.205 198 L CA 0.132 54.978 54.840 0.010 0.000 0.828 198 L CB 0.834 42.753 42.059 -0.234 0.000 1.101 198 L HN 1.097 nan 8.230 nan 0.000 0.479 199 T N -2.698 111.895 114.554 0.064 0.000 3.122 199 T HA 0.141 4.489 4.350 -0.003 0.000 0.250 199 T C -0.036 174.744 174.700 0.134 0.000 1.067 199 T CA -0.152 62.023 62.100 0.125 0.000 0.966 199 T CB -0.478 68.484 68.868 0.156 0.000 1.002 199 T HN 0.785 nan 8.240 nan 0.000 0.542 200 H N -2.641 116.331 119.070 -0.163 0.000 3.037 200 H HA 0.672 5.227 4.556 -0.002 0.000 0.355 200 H C -3.525 171.119 175.328 -1.140 0.000 1.263 200 H CA -2.632 52.959 56.048 -0.760 0.000 1.129 200 H CB 0.060 29.479 29.762 -0.572 0.000 1.861 200 H HN -0.231 nan 8.280 nan 0.000 0.546 201 P HA -0.062 nan 4.420 nan 0.000 0.263 201 P C -1.748 174.882 177.300 -1.117 0.000 1.168 201 P CA -0.662 61.327 63.100 -1.852 0.000 0.759 201 P CB 0.322 30.306 31.700 -2.861 0.000 0.782 202 P HA -0.020 nan 4.420 nan 0.000 0.239 202 P C 0.426 177.141 177.300 -0.975 0.000 1.184 202 P CA 0.460 62.888 63.100 -1.121 0.000 0.760 202 P CB -0.040 30.913 31.700 -1.245 0.000 0.884 203 L N -3.635 117.118 121.223 -0.783 0.000 3.843 203 L HA -0.230 4.108 4.340 -0.003 0.000 0.411 203 L C -0.240 176.515 176.870 -0.192 0.000 1.205 203 L CA -0.057 54.523 54.840 -0.434 0.000 0.945 203 L CB -2.587 39.234 42.059 -0.396 0.000 1.929 203 L HN 0.033 nan 8.230 nan 0.000 0.934 204 Y N 0.640 120.848 120.300 -0.154 0.000 2.597 204 Y HA 0.050 4.599 4.550 -0.002 0.000 0.336 204 Y C 1.506 177.380 175.900 -0.043 0.000 1.216 204 Y CA -0.266 57.780 58.100 -0.089 0.000 1.463 204 Y CB 0.220 38.619 38.460 -0.101 0.000 1.303 204 Y HN 0.128 nan 8.280 nan 0.000 0.576 205 E N 1.087 121.384 120.200 0.163 0.000 2.122 205 E HA 0.126 4.475 4.350 -0.003 0.000 0.288 205 E C 0.033 176.679 176.600 0.077 0.000 1.260 205 E CA -0.044 56.423 56.400 0.112 0.000 1.344 205 E CB -0.074 29.686 29.700 0.099 0.000 1.337 205 E HN 0.589 nan 8.360 nan 0.000 0.484 206 S N -1.047 114.693 115.700 0.066 0.000 2.749 206 S HA 0.184 4.653 4.470 -0.003 0.000 0.246 206 S C 0.239 174.843 174.600 0.006 0.000 1.023 206 S CA -0.491 57.721 58.200 0.021 0.000 1.012 206 S CB 0.502 63.690 63.200 -0.020 0.000 0.942 206 S HN 0.020 nan 8.310 nan 0.000 0.531 207 V N 2.280 122.176 119.914 -0.029 0.000 2.417 207 V HA 0.477 4.595 4.120 -0.003 0.000 0.291 207 V C -0.175 175.796 176.094 -0.204 0.000 1.024 207 V CA -0.379 61.806 62.300 -0.192 0.000 0.861 207 V CB 1.531 33.133 31.823 -0.370 0.000 0.985 207 V HN 0.369 nan 8.190 nan 0.000 0.436 208 T N 4.706 119.132 114.554 -0.214 0.000 2.781 208 T HA 0.309 4.658 4.350 -0.003 0.000 0.305 208 T C -0.500 174.035 174.700 -0.275 0.000 1.001 208 T CA -0.129 61.889 62.100 -0.137 0.000 0.950 208 T CB 0.049 68.951 68.868 0.056 0.000 0.955 208 T HN 0.551 nan 8.240 nan 0.000 0.471 209 W N 3.673 124.798 121.300 -0.291 0.000 2.272 209 W HA 0.466 5.124 4.660 -0.002 0.000 0.318 209 W C 0.038 176.485 176.519 -0.120 0.000 1.255 209 W CA -0.923 56.258 57.345 -0.272 0.000 1.200 209 W CB 0.556 29.706 29.460 -0.516 0.000 1.170 209 W HN 0.333 nan 8.180 nan 0.000 0.549 210 I N 6.381 127.059 120.570 0.180 0.000 2.437 210 I HA 0.189 4.357 4.170 -0.003 0.000 0.279 210 I C -0.702 175.552 176.117 0.229 0.000 1.028 210 I CA -1.022 60.354 61.300 0.127 0.000 1.142 210 I CB 0.323 38.251 38.000 -0.120 0.000 1.266 210 I HN 0.172 nan 8.210 nan 0.000 0.461 211 I N 4.961 125.734 120.570 0.339 0.000 2.312 211 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 211 I C 0.645 176.965 176.117 0.338 0.000 1.008 211 I CA -0.536 60.956 61.300 0.319 0.000 1.226 211 I CB 1.044 39.237 38.000 0.323 0.000 1.371 211 I HN 0.437 nan 8.210 nan 0.000 0.468 212 C N 5.917 125.345 119.300 0.214 0.000 2.657 212 C HA 0.007 4.466 4.460 -0.003 0.000 0.420 212 C C 2.225 177.248 174.990 0.056 0.000 1.323 212 C CA -0.334 58.758 59.018 0.122 0.000 1.894 212 C CB 0.159 27.951 27.740 0.086 0.000 2.681 212 C HN 0.864 nan 8.230 nan 0.000 0.613 213 K N 1.313 121.609 120.400 -0.172 0.000 2.116 213 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 213 K C 0.828 177.364 176.600 -0.107 0.000 1.052 213 K CA 1.089 57.124 56.287 -0.419 0.000 0.952 213 K CB 0.102 32.158 32.500 -0.739 0.000 0.729 213 K HN 0.817 nan 8.250 nan 0.000 0.446 214 E N 1.299 121.462 120.200 -0.062 0.000 2.266 214 E HA 0.063 4.411 4.350 -0.003 0.000 0.277 214 E C -0.968 175.672 176.600 0.067 0.000 1.018 214 E CA -0.483 55.922 56.400 0.008 0.000 0.840 214 E CB 1.202 30.892 29.700 -0.017 0.000 1.082 214 E HN 0.284 nan 8.360 nan 0.000 0.395 215 S N 3.868 119.635 115.700 0.111 0.000 2.722 215 S HA 0.622 5.090 4.470 -0.003 0.000 0.292 215 S C 0.142 174.828 174.600 0.143 0.000 1.135 215 S CA -0.907 57.382 58.200 0.148 0.000 1.003 215 S CB 0.835 64.185 63.200 0.250 0.000 1.067 215 S HN 0.534 nan 8.310 nan 0.000 0.546 216 I N -0.747 119.920 120.570 0.163 0.000 2.910 216 I HA 0.752 4.920 4.170 -0.003 0.000 0.310 216 I C -0.124 176.089 176.117 0.160 0.000 1.043 216 I CA -1.011 60.377 61.300 0.148 0.000 1.053 216 I CB 2.144 40.234 38.000 0.150 0.000 1.242 216 I HN 0.763 nan 8.210 nan 0.000 0.452 217 S N 2.432 118.209 115.700 0.128 0.000 2.730 217 S HA 0.837 5.306 4.470 -0.003 0.000 0.284 217 S C -0.410 174.254 174.600 0.107 0.000 1.153 217 S CA -0.696 57.571 58.200 0.111 0.000 0.995 217 S CB 2.003 65.248 63.200 0.075 0.000 1.058 217 S HN 0.900 nan 8.310 nan 0.000 0.552 218 V N 0.635 120.592 119.914 0.072 0.000 3.036 218 V HA 0.577 4.695 4.120 -0.003 0.000 0.288 218 V C -0.628 175.458 176.094 -0.013 0.000 1.407 218 V CA -0.224 62.093 62.300 0.027 0.000 0.983 218 V CB 2.017 33.867 31.823 0.045 0.000 1.128 218 V HN 1.394 nan 8.190 nan 0.000 0.439 219 S N 3.044 118.709 115.700 -0.058 0.000 2.713 219 S HA 0.474 4.942 4.470 -0.003 0.000 0.283 219 S C 1.390 175.933 174.600 -0.094 0.000 1.161 219 S CA 0.116 58.280 58.200 -0.061 0.000 0.999 219 S CB 1.518 64.682 63.200 -0.060 0.000 1.039 219 S HN 1.811 nan 8.310 nan 0.000 0.548 220 S N 0.175 115.828 115.700 -0.079 0.000 2.399 220 S HA -0.108 4.360 4.470 -0.003 0.000 0.231 220 S C 1.283 175.806 174.600 -0.129 0.000 1.022 220 S CA 0.778 58.925 58.200 -0.090 0.000 0.983 220 S CB -0.648 62.514 63.200 -0.063 0.000 0.803 220 S HN 0.718 nan 8.310 nan 0.000 0.480 221 E N 1.580 121.704 120.200 -0.126 0.000 2.208 221 E HA -0.041 4.308 4.350 -0.003 0.000 0.193 221 E C 2.209 178.676 176.600 -0.221 0.000 0.988 221 E CA 0.784 57.097 56.400 -0.145 0.000 0.828 221 E CB -0.321 29.314 29.700 -0.110 0.000 0.763 221 E HN 0.743 nan 8.360 nan 0.000 0.478 222 Q N 0.132 119.774 119.800 -0.264 0.000 2.123 222 Q HA 0.011 4.350 4.340 -0.003 0.000 0.199 222 Q C 2.391 177.970 176.000 -0.702 0.000 0.966 222 Q CA 0.676 56.227 55.803 -0.421 0.000 0.845 222 Q CB 0.015 28.538 28.738 -0.359 0.000 0.907 222 Q HN 0.241 nan 8.270 nan 0.000 0.439 223 L N 0.134 121.025 121.223 -0.554 0.000 2.141 223 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 223 L C 2.437 179.030 176.870 -0.462 0.000 1.094 223 L CA 0.781 55.280 54.840 -0.568 0.000 0.763 223 L CB -0.507 41.409 42.059 -0.238 0.000 0.908 223 L HN 0.208 nan 8.230 nan 0.000 0.437 224 A N -0.570 122.061 122.820 -0.316 0.000 1.972 224 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 224 A C 2.222 179.663 177.584 -0.238 0.000 1.169 224 A CA 1.339 53.248 52.037 -0.213 0.000 0.635 224 A CB -0.338 18.573 19.000 -0.148 0.000 0.810 224 A HN 0.460 nan 8.150 nan 0.000 0.446 225 Q N -1.353 118.250 119.800 -0.328 0.000 2.050 225 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 225 Q C 1.812 177.659 176.000 -0.256 0.000 0.980 225 Q CA 1.455 57.083 55.803 -0.291 0.000 0.840 225 Q CB -0.293 28.248 28.738 -0.327 0.000 0.898 225 Q HN 0.689 nan 8.270 nan 0.000 0.424 226 F N 0.731 120.390 119.950 -0.486 0.000 2.095 226 F HA -0.148 4.378 4.527 -0.003 0.000 0.298 226 F C 2.232 177.689 175.800 -0.571 0.000 1.104 226 F CA 1.135 58.682 58.000 -0.755 0.000 1.232 226 F CB -0.690 37.376 39.000 -1.556 0.000 0.987 226 F HN 0.000 nan 8.300 nan 0.000 0.475 227 R N -0.310 120.009 120.500 -0.302 0.000 2.241 227 R HA -0.086 4.253 4.340 -0.003 0.000 0.224 227 R C 1.994 178.315 176.300 0.036 0.000 1.101 227 R CA 1.159 57.240 56.100 -0.033 0.000 0.995 227 R CB -0.344 29.953 30.300 -0.006 0.000 0.870 227 R HN 0.167 nan 8.270 nan 0.000 0.463 228 S N 0.274 115.959 115.700 -0.026 0.000 2.501 228 S HA 0.116 4.585 4.470 -0.003 0.000 0.220 228 S C 0.732 175.337 174.600 0.009 0.000 0.997 228 S CA -0.046 58.146 58.200 -0.013 0.000 0.919 228 S CB 0.189 63.357 63.200 -0.054 0.000 0.778 228 S HN 0.139 nan 8.310 nan 0.000 0.523 229 L N 1.787 123.025 121.223 0.027 0.000 2.482 229 L HA 0.183 4.522 4.340 -0.003 0.000 0.273 229 L C -0.120 176.790 176.870 0.067 0.000 1.228 229 L CA 0.088 54.950 54.840 0.036 0.000 0.827 229 L CB 0.214 42.315 42.059 0.069 0.000 1.099 229 L HN 0.147 nan 8.230 nan 0.000 0.494 230 L N 0.810 122.058 121.223 0.041 0.000 2.331 230 L HA 0.307 4.646 4.340 -0.003 0.000 0.275 230 L C 0.786 177.674 176.870 0.031 0.000 1.022 230 L CA -0.305 54.558 54.840 0.038 0.000 0.812 230 L CB 1.841 43.909 42.059 0.016 0.000 1.257 230 L HN 0.600 nan 8.230 nan 0.000 0.435 231 S N -0.071 115.647 115.700 0.030 0.000 2.503 231 S HA 0.020 4.489 4.470 -0.003 0.000 0.217 231 S C 0.598 175.190 174.600 -0.014 0.000 0.999 231 S CA -0.223 57.981 58.200 0.005 0.000 0.914 231 S CB -0.198 63.012 63.200 0.017 0.000 0.782 231 S HN 0.787 nan 8.310 nan 0.000 0.520 232 N N 1.977 120.674 118.700 -0.005 0.000 2.445 232 N HA 0.229 4.967 4.740 -0.003 0.000 0.264 232 N C 0.089 175.590 175.510 -0.015 0.000 1.227 232 N CA -0.421 52.623 53.050 -0.010 0.000 0.963 232 N CB 1.004 39.491 38.487 -0.001 0.000 1.188 232 N HN 0.083 nan 8.380 nan 0.000 0.491 233 V N -1.952 117.952 119.914 -0.017 0.000 2.834 233 V HA 0.249 4.368 4.120 -0.003 0.000 0.301 233 V C 0.573 176.659 176.094 -0.013 0.000 1.066 233 V CA -0.916 61.373 62.300 -0.018 0.000 1.052 233 V CB 0.477 32.289 31.823 -0.019 0.000 1.021 233 V HN 0.856 nan 8.190 nan 0.000 0.480 234 E N 2.181 122.372 120.200 -0.014 0.000 2.529 234 E HA 0.320 4.669 4.350 -0.003 0.000 0.259 234 E C 1.271 177.865 176.600 -0.009 0.000 0.966 234 E CA 1.215 57.608 56.400 -0.012 0.000 0.937 234 E CB 0.051 29.743 29.700 -0.013 0.000 0.923 234 E HN 1.521 nan 8.360 nan 0.000 0.468 235 G N 3.896 112.691 108.800 -0.008 0.000 2.284 235 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.230 235 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.230 235 G C 0.140 175.038 174.900 -0.004 0.000 1.021 235 G CA 0.195 45.292 45.100 -0.006 0.000 0.619 235 G HN 0.627 nan 8.290 nan 0.000 0.510 236 D N 1.370 121.768 120.400 -0.005 0.000 2.447 236 D HA 0.402 5.040 4.640 -0.003 0.000 0.265 236 D C 0.894 177.194 176.300 -0.000 0.000 1.250 236 D CA -0.078 53.920 54.000 -0.003 0.000 1.046 236 D CB 0.189 40.987 40.800 -0.004 0.000 1.095 236 D HN 0.525 nan 8.370 nan 0.000 0.555 237 N N -0.392 118.309 118.700 0.002 0.000 2.530 237 N HA 0.217 4.956 4.740 -0.003 0.000 0.273 237 N C -0.720 174.795 175.510 0.009 0.000 1.173 237 N CA -0.505 52.548 53.050 0.006 0.000 0.967 237 N CB 0.804 39.295 38.487 0.007 0.000 1.109 237 N HN 0.282 nan 8.380 nan 0.000 0.453 238 A N 1.836 124.663 122.820 0.011 0.000 2.524 238 A HA 0.335 4.654 4.320 -0.003 0.000 0.250 238 A C -0.169 177.429 177.584 0.024 0.000 1.078 238 A CA -0.358 51.688 52.037 0.015 0.000 0.761 238 A CB -0.055 18.954 19.000 0.014 0.000 1.012 238 A HN 0.551 nan 8.150 nan 0.000 0.500 239 V N 6.735 126.667 119.914 0.031 0.000 2.445 239 V HA 0.302 4.420 4.120 -0.003 0.000 0.283 239 V C -2.390 173.741 176.094 0.062 0.000 1.014 239 V CA -1.292 61.035 62.300 0.045 0.000 0.852 239 V CB 1.605 33.452 31.823 0.039 0.000 1.021 239 V HN 0.820 nan 8.190 nan 0.000 0.435 240 P HA 0.272 nan 4.420 nan 0.000 0.274 240 P C -0.142 177.252 177.300 0.157 0.000 1.237 240 P CA -0.492 62.673 63.100 0.109 0.000 0.793 240 P CB 0.723 32.485 31.700 0.103 0.000 0.977 241 M N 1.995 121.722 119.600 0.211 0.000 3.396 241 M HA 0.050 4.528 4.480 -0.003 0.000 0.255 241 M C 1.422 178.009 176.300 0.478 0.000 1.398 241 M CA 0.061 55.544 55.300 0.305 0.000 1.554 241 M CB -0.497 32.338 32.600 0.391 0.000 1.070 241 M HN 0.408 nan 8.290 nan 0.000 0.587 242 Q N 1.583 121.611 119.800 0.381 0.000 2.084 242 Q HA -0.122 4.217 4.340 -0.003 0.000 0.202 242 Q C -0.419 175.919 176.000 0.563 0.000 0.978 242 Q CA 1.643 57.712 55.803 0.444 0.000 0.844 242 Q CB 0.273 29.238 28.738 0.377 0.000 0.898 242 Q HN 0.814 nan 8.270 nan 0.000 0.426 243 H N -3.344 115.778 119.070 0.087 0.000 3.037 243 H HA 0.378 4.932 4.556 -0.003 0.000 0.336 243 H C -1.415 173.583 175.328 -0.550 0.000 1.323 243 H CA -0.707 55.239 56.048 -0.170 0.000 1.159 243 H CB 0.476 30.220 29.762 -0.031 0.000 1.882 243 H HN 0.118 nan 8.280 nan 0.000 0.535 244 N N 0.613 118.789 118.700 -0.874 0.000 2.550 244 N HA 0.088 4.826 4.740 -0.003 0.000 0.277 244 N C -1.721 173.348 175.510 -0.735 0.000 1.595 244 N CA -0.671 51.470 53.050 -1.515 0.000 0.888 244 N CB -0.741 37.019 38.487 -1.213 0.000 1.424 244 N HN 0.815 nan 8.380 nan 0.000 0.501 245 N N -0.498 118.007 118.700 -0.325 0.000 2.361 245 N HA 0.356 5.095 4.740 -0.003 0.000 0.302 245 N C -0.709 174.881 175.510 0.134 0.000 1.074 245 N CA -0.859 52.204 53.050 0.021 0.000 0.850 245 N CB 1.996 40.518 38.487 0.058 0.000 1.228 245 N HN 0.199 nan 8.380 nan 0.000 0.491 246 R N 1.673 122.265 120.500 0.154 0.000 2.428 246 R HA 0.451 4.790 4.340 -0.003 0.000 0.294 246 R C -2.471 173.826 176.300 -0.005 0.000 1.000 246 R CA -1.870 54.290 56.100 0.100 0.000 0.960 246 R CB 0.718 31.118 30.300 0.167 0.000 1.076 246 R HN 0.510 nan 8.270 nan 0.000 0.475 247 P HA -0.013 nan 4.420 nan 0.000 0.268 247 P C -0.515 176.739 177.300 -0.077 0.000 1.208 247 P CA -0.052 63.015 63.100 -0.054 0.000 0.777 247 P CB 0.381 32.043 31.700 -0.063 0.000 0.875 248 T N -0.088 114.413 114.554 -0.088 0.000 2.900 248 T HA 0.193 4.542 4.350 -0.003 0.000 0.307 248 T C 0.026 174.671 174.700 -0.091 0.000 1.065 248 T CA -0.571 61.458 62.100 -0.118 0.000 1.105 248 T CB 0.177 68.970 68.868 -0.125 0.000 0.979 248 T HN 0.279 nan 8.240 nan 0.000 0.544 249 Q N 1.536 121.278 119.800 -0.095 0.000 2.345 249 Q HA 0.447 4.786 4.340 -0.003 0.000 0.268 249 Q C -2.536 173.423 176.000 -0.067 0.000 1.054 249 Q CA -2.450 53.316 55.803 -0.061 0.000 0.835 249 Q CB 1.404 30.123 28.738 -0.032 0.000 1.339 249 Q HN 0.580 nan 8.270 nan 0.000 0.447 250 P HA -0.040 nan 4.420 nan 0.000 0.266 250 P C 0.565 177.839 177.300 -0.044 0.000 1.195 250 P CA -0.228 62.844 63.100 -0.045 0.000 0.768 250 P CB 0.795 32.479 31.700 -0.027 0.000 0.838 251 L N 2.991 124.178 121.223 -0.059 0.000 2.156 251 L HA -0.059 4.280 4.340 -0.003 0.000 0.208 251 L C 1.116 177.977 176.870 -0.015 0.000 1.095 251 L CA 1.253 56.058 54.840 -0.058 0.000 0.770 251 L CB -1.095 40.913 42.059 -0.086 0.000 0.914 251 L HN 0.458 nan 8.230 nan 0.000 0.439 252 K N 0.158 120.551 120.400 -0.012 0.000 3.177 252 K HA -0.254 4.065 4.320 -0.003 0.000 0.266 252 K C 0.998 177.604 176.600 0.010 0.000 0.937 252 K CA 0.447 56.735 56.287 0.003 0.000 0.702 252 K CB -2.393 30.116 32.500 0.015 0.000 1.365 252 K HN 0.646 nan 8.250 nan 0.000 0.466 253 G N -0.241 108.560 108.800 0.002 0.000 2.176 253 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.253 253 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.253 253 G C 0.182 175.092 174.900 0.018 0.000 0.979 253 G CA 0.495 45.599 45.100 0.007 0.000 0.641 253 G HN 0.436 nan 8.290 nan 0.000 0.530 254 R N 0.153 120.668 120.500 0.025 0.000 2.637 254 R HA 0.557 4.895 4.340 -0.003 0.000 0.269 254 R C -0.067 176.253 176.300 0.033 0.000 1.089 254 R CA 0.417 56.549 56.100 0.054 0.000 1.177 254 R CB 0.479 30.842 30.300 0.104 0.000 1.091 254 R HN 0.145 nan 8.270 nan 0.000 0.540 255 T N 1.119 115.708 114.554 0.057 0.000 2.797 255 T HA 0.300 4.649 4.350 -0.003 0.000 0.279 255 T C -0.565 174.179 174.700 0.075 0.000 0.991 255 T CA -0.675 61.449 62.100 0.040 0.000 0.979 255 T CB 1.583 70.472 68.868 0.036 0.000 0.943 255 T HN 0.149 nan 8.240 nan 0.000 0.444 256 V N 4.860 124.798 119.914 0.041 0.000 2.383 256 V HA 0.417 4.535 4.120 -0.003 0.000 0.275 256 V C 0.461 176.617 176.094 0.104 0.000 1.036 256 V CA -0.777 61.577 62.300 0.090 0.000 0.889 256 V CB 0.650 32.454 31.823 -0.032 0.000 0.985 256 V HN 0.705 nan 8.190 nan 0.000 0.459 257 R N 2.987 123.572 120.500 0.143 0.000 2.486 257 R HA 0.827 5.165 4.340 -0.003 0.000 0.286 257 R C -0.266 176.084 176.300 0.083 0.000 0.999 257 R CA -0.412 55.734 56.100 0.076 0.000 0.993 257 R CB 1.823 32.144 30.300 0.034 0.000 1.084 257 R HN 0.790 nan 8.270 nan 0.000 0.487 258 A N 0.561 123.341 122.820 -0.066 0.000 2.355 258 A HA 0.323 4.642 4.320 -0.003 0.000 0.324 258 A C 0.493 177.839 177.584 -0.396 0.000 1.117 258 A CA -0.746 51.082 52.037 -0.347 0.000 0.785 258 A CB 1.465 20.062 19.000 -0.671 0.000 1.254 258 A HN 0.800 nan 8.150 nan 0.000 0.453 259 S N 0.147 115.520 115.700 -0.544 0.000 2.631 259 S HA 0.426 4.894 4.470 -0.003 0.000 0.217 259 S C 0.076 174.672 174.600 -0.007 0.000 0.958 259 S CA 0.221 58.209 58.200 -0.353 0.000 0.920 259 S CB -1.005 61.731 63.200 -0.772 0.000 0.776 259 S HN 1.229 nan 8.310 nan 0.000 0.517 260 F N 0.000 119.854 119.950 -0.159 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 260 F CA 0.000 57.832 58.000 -0.280 0.000 1.383 260 F CB 0.000 38.849 39.000 -0.251 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574