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 3ke6_1_A DATA FIRST_RESID -7 DATA SEQUENCE LYFQGAMVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXSVPV VPGADIAAEY LVAAEDTAAG DATA SEQUENCE GDWFDALALG DRLVLVVGDV VGHGVEAAAV MSQLRTALRM QISAGYTVVE DATA SEQUENCE ALEAVDRFHK QVPGSKSATM CVGSLDFTSG EFQYCTAGHP PPLLVTADAS DATA SEQUENCE ARYVEPTGAG PLGSGTGFPV RSEVLNIGDA ILFYTDGLIE RPGRPLEAST DATA SEQUENCE AEFADLAASI ASXXXXXXXX XXARPIDRLC SDTLELLLRS TGYNDDVTLL DATA SEQUENCE AMQRRAPTPP LHITLDATIN AARTVRAQLR EWLAEIGADH SDIADIVHAI DATA SEQUENCE SEFVENAVEH GYATDVSKGI VVAAALAGDG NVRASVIDRG QWXXXXXXXX DATA SEQUENCE XXXXGLAMAE ALVSEARIMH GAGGTTATLT HRLSRPARFV TDTM 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 -7 L HA 0.000 nan 4.340 nan 0.000 0.249 -7 L C 0.000 176.493 176.870 -0.628 0.000 1.165 -7 L CA 0.000 54.565 54.840 -0.458 0.000 0.813 -7 L CB 0.000 41.940 42.059 -0.199 0.000 0.961 -6 Y N 4.228 124.553 120.300 0.041 0.000 2.570 -6 Y HA 0.555 5.106 4.550 0.001 0.000 0.345 -6 Y C 0.043 176.027 175.900 0.140 0.000 1.014 -6 Y CA -0.563 57.569 58.100 0.053 0.000 1.063 -6 Y CB 1.532 39.989 38.460 -0.004 0.000 1.272 -6 Y HN 0.579 nan 8.280 nan 0.000 0.477 -5 F N 0.523 120.544 119.950 0.119 0.000 2.490 -5 F HA 0.292 4.820 4.527 0.001 0.000 0.280 -5 F C 0.265 176.091 175.800 0.043 0.000 1.030 -5 F CA 0.791 58.828 58.000 0.062 0.000 1.367 -5 F CB 0.557 39.584 39.000 0.044 0.000 1.131 -5 F HN 0.512 nan 8.300 nan 0.000 0.632 -4 Q N 0.029 119.698 119.800 -0.218 0.000 3.048 -4 Q HA 0.338 4.679 4.340 0.001 0.000 0.337 -4 Q C 0.537 176.435 176.000 -0.170 0.000 0.845 -4 Q CA 0.163 55.776 55.803 -0.316 0.000 0.942 -4 Q CB 0.801 29.230 28.738 -0.517 0.000 1.454 -4 Q HN 0.573 nan 8.270 nan 0.000 0.392 -3 G N 0.537 109.273 108.800 -0.107 0.000 2.175 -3 G HA2 -0.352 3.609 3.960 0.001 0.000 0.265 -3 G HA3 -0.352 3.609 3.960 0.001 0.000 0.265 -3 G C 0.232 175.049 174.900 -0.139 0.000 0.979 -3 G CA 0.418 45.406 45.100 -0.188 0.000 0.663 -3 G HN 0.615 nan 8.290 nan 0.000 0.533 -2 A N -0.249 122.573 122.820 0.003 0.000 2.305 -2 A HA 0.806 5.126 4.320 0.001 0.000 0.322 -2 A C 0.293 177.981 177.584 0.172 0.000 1.187 -2 A CA 0.077 52.123 52.037 0.015 0.000 0.825 -2 A CB 0.836 19.828 19.000 -0.015 0.000 1.164 -2 A HN 0.995 nan 8.150 nan 0.000 0.498 -1 M N 4.451 124.079 119.600 0.047 0.000 2.220 -1 M HA 0.366 4.847 4.480 0.001 0.000 0.343 -1 M C -0.121 176.170 176.300 -0.015 0.000 1.470 -1 M CA -0.221 55.058 55.300 -0.034 0.000 1.161 -1 M CB -0.158 32.297 32.600 -0.241 0.000 1.737 -1 M HN 0.649 nan 8.290 nan 0.000 0.464 170 V N 2.817 122.764 119.914 0.055 0.000 2.815 170 V HA 0.813 4.933 4.120 0.001 0.000 0.314 170 V C -2.209 173.885 176.094 0.001 0.000 1.064 170 V CA -2.012 60.323 62.300 0.058 0.000 0.952 170 V CB 2.270 34.127 31.823 0.056 0.000 1.020 170 V HN 0.941 nan 8.190 nan 0.000 0.439 171 P HA 0.379 nan 4.420 nan 0.000 0.278 171 P C -1.343 175.953 177.300 -0.007 0.000 1.266 171 P CA -0.279 62.815 63.100 -0.010 0.000 0.807 171 P CB 1.310 33.015 31.700 0.009 0.000 1.094 172 V N 0.873 120.775 119.914 -0.019 0.000 2.555 172 V HA 0.563 4.684 4.120 0.001 0.000 0.302 172 V C 0.418 176.482 176.094 -0.051 0.000 1.038 172 V CA -0.623 61.654 62.300 -0.038 0.000 0.887 172 V CB 1.704 33.493 31.823 -0.056 0.000 0.991 172 V HN 0.553 nan 8.190 nan 0.000 0.434 173 V N 2.309 122.175 119.914 -0.081 0.000 3.159 173 V HA 0.615 4.736 4.120 0.001 0.000 0.308 173 V C -2.573 173.393 176.094 -0.215 0.000 1.190 173 V CA -1.875 60.338 62.300 -0.145 0.000 1.037 173 V CB 1.929 33.659 31.823 -0.154 0.000 1.060 173 V HN 0.511 nan 8.190 nan 0.000 0.437 174 P HA 0.092 nan 4.420 nan 0.000 0.217 174 P C 1.193 178.346 177.300 -0.245 0.000 1.150 174 P CA 1.967 64.922 63.100 -0.241 0.000 0.832 174 P CB 0.147 31.715 31.700 -0.221 0.000 0.787 175 G N -2.080 106.488 108.800 -0.387 0.000 3.233 175 G HA2 0.493 4.453 3.960 0.001 0.000 0.234 175 G HA3 0.493 4.453 3.960 0.001 0.000 0.234 175 G C 0.044 174.911 174.900 -0.056 0.000 1.137 175 G CA 0.425 45.394 45.100 -0.218 0.000 0.763 175 G HN 0.467 nan 8.290 nan 0.000 0.549 176 A N 0.164 122.947 122.820 -0.060 0.000 2.547 176 A HA 0.603 4.924 4.320 0.001 0.000 0.297 176 A C -1.929 175.645 177.584 -0.016 0.000 1.056 176 A CA -0.658 51.392 52.037 0.021 0.000 0.688 176 A CB 1.639 20.718 19.000 0.132 0.000 1.282 176 A HN -0.009 nan 8.150 nan 0.000 0.400 177 D N 1.241 121.629 120.400 -0.020 0.000 2.177 177 D HA 0.661 5.302 4.640 0.001 0.000 0.247 177 D C -0.454 175.835 176.300 -0.018 0.000 1.063 177 D CA 0.349 54.332 54.000 -0.028 0.000 0.867 177 D CB 1.495 42.274 40.800 -0.036 0.000 1.168 177 D HN 0.455 nan 8.370 nan 0.000 0.445 178 I N 0.793 121.353 120.570 -0.017 0.000 2.582 178 I HA 0.663 4.833 4.170 0.001 0.000 0.292 178 I C -0.403 175.700 176.117 -0.024 0.000 1.066 178 I CA -0.974 60.316 61.300 -0.017 0.000 1.053 178 I CB 2.101 40.101 38.000 -0.000 0.000 1.241 178 I HN 0.279 nan 8.210 nan 0.000 0.421 179 A N 4.203 127.002 122.820 -0.035 0.000 2.454 179 A HA 0.996 5.317 4.320 0.001 0.000 0.302 179 A C -1.206 176.322 177.584 -0.094 0.000 1.079 179 A CA -0.640 51.369 52.037 -0.047 0.000 0.731 179 A CB 1.954 20.935 19.000 -0.031 0.000 1.299 179 A HN 0.902 nan 8.150 nan 0.000 0.413 180 A N 0.979 123.716 122.820 -0.140 0.000 2.427 180 A HA 0.777 5.098 4.320 0.001 0.000 0.298 180 A C -0.874 176.608 177.584 -0.171 0.000 1.036 180 A CA -0.279 51.574 52.037 -0.307 0.000 0.701 180 A CB 1.353 19.916 19.000 -0.729 0.000 1.250 180 A HN 0.907 nan 8.150 nan 0.000 0.412 181 E N 0.750 120.885 120.200 -0.108 0.000 2.314 181 E HA 0.700 5.051 4.350 0.001 0.000 0.272 181 E C -1.835 174.873 176.600 0.180 0.000 0.884 181 E CA -0.580 55.846 56.400 0.042 0.000 0.753 181 E CB 1.895 31.591 29.700 -0.007 0.000 1.213 181 E HN 0.890 nan 8.360 nan 0.000 0.432 182 Y N 1.268 121.604 120.300 0.060 0.000 2.592 182 Y HA 0.678 5.229 4.550 0.001 0.000 0.334 182 Y C -2.227 173.829 175.900 0.261 0.000 1.136 182 Y CA -1.275 56.913 58.100 0.147 0.000 1.042 182 Y CB 0.675 39.261 38.460 0.210 0.000 1.325 182 Y HN 0.335 nan 8.280 nan 0.000 0.457 183 L N 2.391 123.771 121.223 0.261 0.000 2.354 183 L HA 0.823 5.163 4.340 0.001 0.000 0.264 183 L C -0.993 176.166 176.870 0.483 0.000 1.008 183 L CA -1.102 53.877 54.840 0.231 0.000 0.819 183 L CB 2.281 44.258 42.059 -0.137 0.000 1.339 183 L HN 0.637 nan 8.230 nan 0.000 0.420 184 V N 1.569 121.839 119.914 0.593 0.000 2.407 184 V HA 0.449 4.569 4.120 0.001 0.000 0.291 184 V C 0.969 177.385 176.094 0.538 0.000 1.018 184 V CA -0.125 62.509 62.300 0.555 0.000 0.842 184 V CB 1.448 33.585 31.823 0.522 0.000 0.996 184 V HN 0.955 nan 8.190 nan 0.000 0.426 185 A N 4.619 127.736 122.820 0.496 0.000 1.958 185 A HA -0.021 4.300 4.320 0.001 0.000 0.221 185 A C 1.515 179.144 177.584 0.074 0.000 1.178 185 A CA 1.912 54.066 52.037 0.195 0.000 0.642 185 A CB -0.255 18.814 19.000 0.115 0.000 0.816 185 A HN 1.165 nan 8.150 nan 0.000 0.453 186 A N -0.728 122.188 122.820 0.160 0.000 2.310 186 A HA 0.486 4.807 4.320 0.001 0.000 0.260 186 A C 0.234 177.902 177.584 0.140 0.000 1.112 186 A CA -0.041 52.041 52.037 0.074 0.000 0.804 186 A CB 0.136 19.206 19.000 0.117 0.000 1.081 186 A HN 0.507 nan 8.150 nan 0.000 0.499 187 E N -0.886 119.374 120.200 0.100 0.000 2.207 187 E HA 0.402 4.753 4.350 0.001 0.000 0.270 187 E C -1.173 175.503 176.600 0.127 0.000 0.927 187 E CA -0.502 55.961 56.400 0.105 0.000 0.799 187 E CB 0.753 30.486 29.700 0.056 0.000 1.172 187 E HN 0.592 nan 8.360 nan 0.000 0.404 188 D N 1.506 121.992 120.400 0.142 0.000 2.723 188 D HA -0.163 4.478 4.640 0.001 0.000 0.236 188 D C -0.938 175.459 176.300 0.161 0.000 1.138 188 D CA 1.704 55.789 54.000 0.141 0.000 0.676 188 D CB -1.458 39.401 40.800 0.097 0.000 1.069 188 D HN 0.446 nan 8.370 nan 0.000 0.430 189 T N -4.885 109.797 114.554 0.214 0.000 2.933 189 T HA 0.734 5.084 4.350 0.001 0.000 0.305 189 T C 0.779 175.609 174.700 0.215 0.000 1.092 189 T CA -0.315 61.903 62.100 0.198 0.000 1.008 189 T CB 2.213 71.204 68.868 0.205 0.000 1.102 189 T HN -0.015 nan 8.240 nan 0.000 0.469 190 A N 1.706 124.602 122.820 0.127 0.000 2.208 190 A HA 0.753 5.073 4.320 0.001 0.000 0.209 190 A C 1.092 178.653 177.584 -0.039 0.000 1.161 190 A CA 0.479 52.522 52.037 0.009 0.000 0.782 190 A CB -0.593 18.434 19.000 0.045 0.000 0.816 190 A HN 1.693 nan 8.150 nan 0.000 0.477 191 A N -2.505 120.329 122.820 0.024 0.000 2.605 191 A HA 0.672 4.993 4.320 0.001 0.000 0.294 191 A C 0.012 177.516 177.584 -0.133 0.000 1.062 191 A CA 0.003 52.024 52.037 -0.026 0.000 0.682 191 A CB 0.280 19.250 19.000 -0.050 0.000 1.278 191 A HN 1.061 nan 8.150 nan 0.000 0.410 192 G N -0.474 108.145 108.800 -0.302 0.000 3.214 192 G HA2 0.520 4.481 3.960 0.001 0.000 0.188 192 G HA3 0.520 4.481 3.960 0.001 0.000 0.188 192 G C 0.744 175.466 174.900 -0.297 0.000 1.126 192 G CA 0.443 45.029 45.100 -0.856 0.000 0.796 192 G HN 1.620 nan 8.290 nan 0.000 0.631 193 G N -0.679 108.021 108.800 -0.167 0.000 2.813 193 G HA2 0.248 4.208 3.960 0.001 0.000 0.209 193 G HA3 0.248 4.208 3.960 0.001 0.000 0.209 193 G C -0.134 174.883 174.900 0.195 0.000 1.150 193 G CA 0.313 45.465 45.100 0.086 0.000 0.785 193 G HN 0.336 nan 8.290 nan 0.000 0.535 194 D N -0.306 120.194 120.400 0.166 0.000 2.193 194 D HA 0.550 5.191 4.640 0.001 0.000 0.249 194 D C -0.373 176.128 176.300 0.334 0.000 1.034 194 D CA -0.382 53.760 54.000 0.236 0.000 0.902 194 D CB 1.358 42.276 40.800 0.196 0.000 1.182 194 D HN 0.458 nan 8.370 nan 0.000 0.436 195 W N 1.632 122.941 121.300 0.015 0.000 3.074 195 W HA 0.640 5.301 4.660 0.001 0.000 0.332 195 W C -2.001 174.543 176.519 0.042 0.000 1.253 195 W CA -1.231 56.072 57.345 -0.071 0.000 1.180 195 W CB 0.550 29.910 29.460 -0.166 0.000 1.445 195 W HN 0.295 nan 8.180 nan 0.000 0.573 196 F N 0.672 120.579 119.950 -0.071 0.000 2.620 196 F HA 0.845 5.373 4.527 0.001 0.000 0.320 196 F C -1.212 174.622 175.800 0.057 0.000 1.069 196 F CA -1.024 56.885 58.000 -0.151 0.000 0.953 196 F CB 2.196 41.150 39.000 -0.076 0.000 1.322 196 F HN 0.383 nan 8.300 nan 0.000 0.479 197 D N 0.255 120.733 120.400 0.130 0.000 2.654 197 D HA 0.632 5.273 4.640 0.001 0.000 0.231 197 D C -1.835 174.564 176.300 0.164 0.000 1.239 197 D CA -0.380 53.706 54.000 0.143 0.000 0.790 197 D CB 2.506 43.415 40.800 0.183 0.000 1.480 197 D HN 1.053 nan 8.370 nan 0.000 0.442 198 A N 2.524 125.441 122.820 0.162 0.000 2.446 198 A HA 0.552 4.872 4.320 0.001 0.000 0.282 198 A C -1.814 175.834 177.584 0.107 0.000 1.102 198 A CA -0.590 51.512 52.037 0.107 0.000 0.737 198 A CB 0.695 19.759 19.000 0.106 0.000 1.212 198 A HN 0.278 nan 8.150 nan 0.000 0.434 199 L N 2.287 123.565 121.223 0.091 0.000 2.298 199 L HA 0.649 4.989 4.340 0.001 0.000 0.284 199 L C 0.626 177.548 176.870 0.088 0.000 1.013 199 L CA -0.464 54.434 54.840 0.096 0.000 0.824 199 L CB 0.844 42.954 42.059 0.085 0.000 1.221 199 L HN 0.828 nan 8.230 nan 0.000 0.418 200 A N 5.412 128.294 122.820 0.103 0.000 2.343 200 A HA 0.545 4.865 4.320 0.001 0.000 0.305 200 A C 0.610 178.265 177.584 0.118 0.000 1.308 200 A CA -0.175 51.948 52.037 0.143 0.000 0.949 200 A CB -0.129 18.953 19.000 0.136 0.000 1.148 200 A HN 0.769 nan 8.150 nan 0.000 0.545 201 L N 3.034 124.320 121.223 0.105 0.000 3.017 201 L HA 0.378 4.718 4.340 0.001 0.000 0.255 201 L C 1.517 178.439 176.870 0.086 0.000 1.247 201 L CA 0.468 55.348 54.840 0.066 0.000 1.038 201 L CB -0.340 41.729 42.059 0.017 0.000 1.380 201 L HN 1.057 nan 8.230 nan 0.000 0.548 202 G N 1.650 110.555 108.800 0.174 0.000 5.064 202 G HA2 -0.364 3.596 3.960 0.001 0.000 0.277 202 G HA3 -0.364 3.596 3.960 0.001 0.000 0.277 202 G C 0.672 175.745 174.900 0.289 0.000 1.580 202 G CA 0.290 45.503 45.100 0.188 0.000 1.109 202 G HN 0.474 nan 8.290 nan 0.000 0.695 203 D N 2.106 122.594 120.400 0.146 0.000 2.340 203 D HA 0.148 4.789 4.640 0.001 0.000 0.220 203 D C 1.143 177.335 176.300 -0.180 0.000 1.039 203 D CA 1.245 55.312 54.000 0.112 0.000 0.866 203 D CB -0.048 40.776 40.800 0.040 0.000 0.913 203 D HN 1.045 nan 8.370 nan 0.000 0.523 204 R N -1.448 118.840 120.500 -0.353 0.000 2.716 204 R HA 0.570 4.911 4.340 0.001 0.000 0.271 204 R C -1.958 174.009 176.300 -0.555 0.000 1.028 204 R CA -1.100 54.539 56.100 -0.769 0.000 0.883 204 R CB 0.786 30.868 30.300 -0.362 0.000 1.250 204 R HN 0.006 nan 8.270 nan 0.000 0.465 205 L N 1.468 122.374 121.223 -0.527 0.000 2.333 205 L HA 0.509 4.850 4.340 0.001 0.000 0.280 205 L C -1.361 175.477 176.870 -0.054 0.000 1.004 205 L CA -0.697 54.093 54.840 -0.085 0.000 0.820 205 L CB 2.099 44.238 42.059 0.133 0.000 1.247 205 L HN 0.540 nan 8.230 nan 0.000 0.416 206 V N 6.505 126.407 119.914 -0.019 0.000 2.384 206 V HA 0.475 4.596 4.120 0.001 0.000 0.287 206 V C 0.006 176.086 176.094 -0.024 0.000 1.020 206 V CA -0.552 61.730 62.300 -0.031 0.000 0.850 206 V CB 1.454 33.263 31.823 -0.025 0.000 0.987 206 V HN 0.600 nan 8.190 nan 0.000 0.436 207 L N 5.275 126.446 121.223 -0.086 0.000 2.325 207 L HA 0.783 5.123 4.340 0.001 0.000 0.278 207 L C -0.790 175.977 176.870 -0.171 0.000 1.023 207 L CA -0.801 53.907 54.840 -0.220 0.000 0.811 207 L CB 2.119 43.828 42.059 -0.583 0.000 1.249 207 L HN 0.348 nan 8.230 nan 0.000 0.431 208 V N 3.258 123.113 119.914 -0.099 0.000 2.733 208 V HA 0.509 4.630 4.120 0.001 0.000 0.306 208 V C -0.581 175.457 176.094 -0.093 0.000 1.084 208 V CA -0.581 61.697 62.300 -0.037 0.000 0.905 208 V CB 2.626 34.441 31.823 -0.014 0.000 1.010 208 V HN 0.428 nan 8.190 nan 0.000 0.424 209 V N 2.895 122.735 119.914 -0.124 0.000 2.709 209 V HA 0.974 5.094 4.120 0.001 0.000 0.308 209 V C 0.304 175.970 176.094 -0.713 0.000 1.062 209 V CA -0.023 62.085 62.300 -0.320 0.000 0.901 209 V CB 2.178 33.993 31.823 -0.013 0.000 1.003 209 V HN 1.049 nan 8.190 nan 0.000 0.425 210 G N 1.807 110.020 108.800 -0.979 0.000 2.659 210 G HA2 0.647 4.607 3.960 0.001 0.000 0.296 210 G HA3 0.647 4.607 3.960 0.001 0.000 0.296 210 G C -2.169 172.565 174.900 -0.277 0.000 1.369 210 G CA -0.327 44.213 45.100 -0.933 0.000 0.937 210 G HN 0.524 nan 8.290 nan 0.000 0.485 211 D N 0.399 120.835 120.400 0.060 0.000 2.686 211 D HA 0.465 5.106 4.640 0.001 0.000 0.249 211 D C -0.668 175.766 176.300 0.223 0.000 1.260 211 D CA -0.204 53.909 54.000 0.189 0.000 0.910 211 D CB 2.104 43.008 40.800 0.173 0.000 1.323 211 D HN 0.192 nan 8.370 nan 0.000 0.561 212 V N 3.449 123.508 119.914 0.242 0.000 2.539 212 V HA 0.318 4.439 4.120 0.001 0.000 0.292 212 V C 0.604 176.784 176.094 0.144 0.000 1.045 212 V CA -0.935 61.479 62.300 0.189 0.000 0.945 212 V CB 1.682 33.611 31.823 0.175 0.000 0.993 212 V HN 0.478 nan 8.190 nan 0.000 0.464 213 V N 2.048 122.028 119.914 0.109 0.000 2.585 213 V HA 0.663 4.784 4.120 0.001 0.000 0.296 213 V C 0.921 177.074 176.094 0.098 0.000 1.035 213 V CA 0.305 62.660 62.300 0.092 0.000 1.084 213 V CB 0.085 31.946 31.823 0.063 0.000 0.953 213 V HN 1.728 nan 8.190 nan 0.000 0.483 214 G N 2.801 111.664 108.800 0.105 0.000 2.470 214 G HA2 -0.242 3.719 3.960 0.001 0.000 0.286 214 G HA3 -0.242 3.719 3.960 0.001 0.000 0.286 214 G C -0.024 174.957 174.900 0.134 0.000 1.115 214 G CA 0.325 45.481 45.100 0.094 0.000 1.122 214 G HN 1.848 nan 8.290 nan 0.000 0.522 215 H N 0.235 119.343 119.070 0.063 0.000 2.864 215 H HA 0.496 5.052 4.556 0.001 0.000 0.281 215 H C 0.686 176.050 175.328 0.059 0.000 1.093 215 H CA 0.185 56.275 56.048 0.070 0.000 1.453 215 H CB 0.575 30.395 29.762 0.097 0.000 1.462 215 H HN 1.753 nan 8.280 nan 0.000 0.480 216 G N 4.314 113.103 108.800 -0.019 0.000 3.224 216 G HA2 -0.235 3.725 3.960 0.001 0.000 0.684 216 G HA3 -0.235 3.725 3.960 0.001 0.000 0.684 216 G C 0.490 175.548 174.900 0.263 0.000 1.180 216 G CA -0.098 45.100 45.100 0.165 0.000 1.099 216 G HN 0.723 nan 8.290 nan 0.000 0.476 217 V N 2.271 122.274 119.914 0.148 0.000 2.287 217 V HA -0.132 3.989 4.120 0.001 0.000 0.248 217 V C 2.308 178.449 176.094 0.079 0.000 1.053 217 V CA 3.133 65.500 62.300 0.113 0.000 1.027 217 V CB -0.307 31.557 31.823 0.069 0.000 0.646 217 V HN 0.839 nan 8.190 nan 0.000 0.447 218 E N 0.333 120.572 120.200 0.064 0.000 2.118 218 E HA -0.195 4.156 4.350 0.001 0.000 0.195 218 E C 2.314 178.942 176.600 0.047 0.000 0.992 218 E CA 1.414 57.840 56.400 0.042 0.000 0.804 218 E CB -0.442 29.279 29.700 0.035 0.000 0.741 218 E HN 0.760 nan 8.360 nan 0.000 0.458 219 A N 1.355 124.225 122.820 0.084 0.000 1.930 219 A HA -0.086 4.235 4.320 0.001 0.000 0.217 219 A C 2.375 179.984 177.584 0.042 0.000 1.175 219 A CA 1.508 53.597 52.037 0.086 0.000 0.627 219 A CB -0.566 18.527 19.000 0.155 0.000 0.815 219 A HN 0.298 nan 8.150 nan 0.000 0.443 220 A N 0.156 122.993 122.820 0.030 0.000 1.865 220 A HA 0.088 4.409 4.320 0.001 0.000 0.217 220 A C 2.552 180.104 177.584 -0.053 0.000 1.191 220 A CA 2.381 54.403 52.037 -0.026 0.000 0.623 220 A CB -1.223 17.767 19.000 -0.016 0.000 0.826 220 A HN 1.136 nan 8.150 nan 0.000 0.444 221 A N -0.590 122.209 122.820 -0.035 0.000 1.892 221 A HA -0.098 4.223 4.320 0.001 0.000 0.218 221 A C 2.264 179.804 177.584 -0.074 0.000 1.188 221 A CA 2.155 54.160 52.037 -0.054 0.000 0.631 221 A CB -1.142 17.839 19.000 -0.032 0.000 0.822 221 A HN 0.487 nan 8.150 nan 0.000 0.447 222 V N 0.135 120.016 119.914 -0.054 0.000 2.295 222 V HA -0.314 3.807 4.120 0.001 0.000 0.246 222 V C 2.624 178.642 176.094 -0.126 0.000 1.049 222 V CA 2.142 64.403 62.300 -0.064 0.000 1.024 222 V CB -0.757 31.055 31.823 -0.018 0.000 0.648 222 V HN 0.730 nan 8.190 nan 0.000 0.447 223 M N 0.196 119.718 119.600 -0.130 0.000 2.108 223 M HA -0.183 4.297 4.480 0.001 0.000 0.261 223 M C 2.372 178.364 176.300 -0.512 0.000 1.066 223 M CA 2.570 57.700 55.300 -0.285 0.000 1.107 223 M CB -0.873 31.670 32.600 -0.095 0.000 1.356 223 M HN 0.440 nan 8.290 nan 0.000 0.406 224 S N 0.210 115.717 115.700 -0.322 0.000 2.370 224 S HA -0.199 4.271 4.470 0.001 0.000 0.226 224 S C 1.808 176.222 174.600 -0.311 0.000 1.033 224 S CA 1.651 59.659 58.200 -0.320 0.000 1.011 224 S CB -0.183 62.897 63.200 -0.200 0.000 0.852 224 S HN 0.708 nan 8.310 nan 0.000 0.457 225 Q N 0.056 119.726 119.800 -0.216 0.000 2.079 225 Q HA 0.024 4.365 4.340 0.001 0.000 0.200 225 Q C 2.311 178.249 176.000 -0.103 0.000 0.974 225 Q CA 1.298 57.039 55.803 -0.102 0.000 0.840 225 Q CB -0.225 28.507 28.738 -0.009 0.000 0.898 225 Q HN 0.522 nan 8.270 nan 0.000 0.430 226 L N 0.178 121.257 121.223 -0.239 0.000 2.056 226 L HA -0.160 4.181 4.340 0.001 0.000 0.207 226 L C 2.689 179.322 176.870 -0.394 0.000 1.078 226 L CA 1.057 55.760 54.840 -0.228 0.000 0.749 226 L CB -0.440 41.445 42.059 -0.290 0.000 0.901 226 L HN 0.204 nan 8.230 nan 0.000 0.433 227 R N -0.014 119.962 120.500 -0.875 0.000 2.080 227 R HA -0.176 4.164 4.340 0.001 0.000 0.236 227 R C 2.214 178.304 176.300 -0.351 0.000 1.137 227 R CA 2.244 57.850 56.100 -0.823 0.000 0.943 227 R CB -0.400 29.173 30.300 -1.212 0.000 0.846 227 R HN 0.187 nan 8.270 nan 0.000 0.431 228 T N 0.651 115.008 114.554 -0.329 0.000 2.759 228 T HA -0.128 4.223 4.350 0.001 0.000 0.269 228 T C 1.764 176.349 174.700 -0.192 0.000 1.042 228 T CA 1.366 63.320 62.100 -0.244 0.000 1.140 228 T CB -0.290 68.447 68.868 -0.218 0.000 0.864 228 T HN 0.512 nan 8.240 nan 0.000 0.455 229 A N 1.052 123.772 122.820 -0.167 0.000 1.873 229 A HA 0.015 4.336 4.320 0.001 0.000 0.215 229 A C 2.230 179.747 177.584 -0.112 0.000 1.186 229 A CA 1.251 53.179 52.037 -0.180 0.000 0.616 229 A CB -0.769 18.170 19.000 -0.101 0.000 0.823 229 A HN 0.417 nan 8.150 nan 0.000 0.442 230 L N -0.315 120.884 121.223 -0.039 0.000 2.056 230 L HA -0.048 4.293 4.340 0.001 0.000 0.207 230 L C 2.458 179.329 176.870 0.002 0.000 1.078 230 L CA 2.201 57.051 54.840 0.017 0.000 0.749 230 L CB -0.528 41.614 42.059 0.138 0.000 0.901 230 L HN 0.451 nan 8.230 nan 0.000 0.433 231 R N -0.844 119.643 120.500 -0.021 0.000 2.105 231 R HA -0.217 4.124 4.340 0.001 0.000 0.239 231 R C 2.353 178.626 176.300 -0.045 0.000 1.135 231 R CA 2.078 58.157 56.100 -0.034 0.000 0.967 231 R CB -0.352 29.883 30.300 -0.108 0.000 0.861 231 R HN 0.466 nan 8.270 nan 0.000 0.442 232 M N 0.194 119.749 119.600 -0.076 0.000 2.117 232 M HA -0.197 4.284 4.480 0.001 0.000 0.262 232 M C 1.763 178.060 176.300 -0.006 0.000 1.065 232 M CA 1.589 56.849 55.300 -0.067 0.000 1.114 232 M CB 0.079 32.609 32.600 -0.115 0.000 1.361 232 M HN 0.152 nan 8.290 nan 0.000 0.408 233 Q N 0.291 120.092 119.800 0.001 0.000 2.083 233 Q HA -0.083 4.258 4.340 0.001 0.000 0.198 233 Q C 2.106 178.198 176.000 0.152 0.000 0.969 233 Q CA 1.201 57.064 55.803 0.100 0.000 0.838 233 Q CB -0.397 28.328 28.738 -0.022 0.000 0.900 233 Q HN 0.525 nan 8.270 nan 0.000 0.436 234 I N 1.350 121.959 120.570 0.065 0.000 2.226 234 I HA -0.210 3.961 4.170 0.001 0.000 0.245 234 I C 2.371 178.508 176.117 0.032 0.000 1.100 234 I CA 1.731 63.062 61.300 0.051 0.000 1.374 234 I CB -1.359 36.660 38.000 0.031 0.000 1.057 234 I HN 0.187 nan 8.210 nan 0.000 0.413 235 S N 0.962 116.676 115.700 0.022 0.000 2.489 235 S HA 0.088 4.558 4.470 0.001 0.000 0.228 235 S C 1.948 176.540 174.600 -0.013 0.000 0.995 235 S CA 0.564 58.768 58.200 0.007 0.000 0.934 235 S CB -0.252 62.953 63.200 0.007 0.000 0.771 235 S HN 0.346 nan 8.310 nan 0.000 0.522 236 A N 0.769 123.585 122.820 -0.006 0.000 2.238 236 A HA 0.558 4.879 4.320 0.001 0.000 0.208 236 A C 1.734 179.198 177.584 -0.200 0.000 1.177 236 A CA 0.523 52.522 52.037 -0.063 0.000 0.804 236 A CB -1.069 17.942 19.000 0.018 0.000 0.823 236 A HN 1.512 nan 8.150 nan 0.000 0.482 237 G N -2.510 106.205 108.800 -0.142 0.000 2.159 237 G HA2 -0.256 3.705 3.960 0.001 0.000 0.227 237 G HA3 -0.256 3.705 3.960 0.001 0.000 0.227 237 G C -0.024 174.741 174.900 -0.225 0.000 0.986 237 G CA 0.072 45.064 45.100 -0.180 0.000 0.651 237 G HN 0.372 nan 8.290 nan 0.000 0.523 238 Y N 1.896 122.172 120.300 -0.040 0.000 2.457 238 Y HA 0.435 4.985 4.550 0.001 0.000 0.341 238 Y C 1.773 177.644 175.900 -0.048 0.000 1.240 238 Y CA 0.568 58.642 58.100 -0.043 0.000 1.437 238 Y CB 0.475 38.905 38.460 -0.050 0.000 1.328 238 Y HN 0.316 nan 8.280 nan 0.000 0.588 239 T N -2.083 112.548 114.554 0.127 0.000 2.766 239 T HA 0.126 4.477 4.350 0.001 0.000 0.295 239 T C 1.220 175.930 174.700 0.018 0.000 1.024 239 T CA -0.628 61.495 62.100 0.038 0.000 1.018 239 T CB 0.623 69.504 68.868 0.021 0.000 1.002 239 T HN 0.419 nan 8.240 nan 0.000 0.532 240 V N 1.650 121.551 119.914 -0.021 0.000 2.324 240 V HA -0.171 3.950 4.120 0.001 0.000 0.250 240 V C 2.809 178.865 176.094 -0.062 0.000 1.060 240 V CA 1.933 64.208 62.300 -0.041 0.000 1.042 240 V CB -0.921 30.870 31.823 -0.053 0.000 0.650 240 V HN 0.819 nan 8.190 nan 0.000 0.450 241 V N -0.269 119.622 119.914 -0.039 0.000 2.270 241 V HA -0.259 3.861 4.120 0.001 0.000 0.245 241 V C 2.389 178.435 176.094 -0.079 0.000 1.043 241 V CA 2.175 64.454 62.300 -0.035 0.000 1.014 241 V CB -0.664 31.168 31.823 0.015 0.000 0.645 241 V HN 0.604 nan 8.190 nan 0.000 0.447 242 E N 0.283 120.458 120.200 -0.041 0.000 2.110 242 E HA -0.195 4.155 4.350 0.001 0.000 0.193 242 E C 2.271 178.774 176.600 -0.161 0.000 0.988 242 E CA 1.350 57.707 56.400 -0.072 0.000 0.804 242 E CB -0.354 29.358 29.700 0.020 0.000 0.745 242 E HN 0.612 nan 8.360 nan 0.000 0.458 243 A N 1.124 123.875 122.820 -0.114 0.000 1.855 243 A HA -0.138 4.183 4.320 0.001 0.000 0.215 243 A C 2.193 179.648 177.584 -0.216 0.000 1.191 243 A CA 0.934 52.891 52.037 -0.134 0.000 0.613 243 A CB -0.675 18.297 19.000 -0.047 0.000 0.829 243 A HN 0.143 nan 8.150 nan 0.000 0.442 244 L N -0.552 120.483 121.223 -0.314 0.000 2.079 244 L HA -0.243 4.097 4.340 0.001 0.000 0.210 244 L C 2.599 179.018 176.870 -0.751 0.000 1.081 244 L CA 1.792 56.263 54.840 -0.616 0.000 0.752 244 L CB -0.541 40.948 42.059 -0.951 0.000 0.896 244 L HN 0.523 nan 8.230 nan 0.000 0.433 245 E N -0.357 119.539 120.200 -0.507 0.000 2.152 245 E HA -0.165 4.185 4.350 0.001 0.000 0.192 245 E C 2.249 178.789 176.600 -0.101 0.000 0.983 245 E CA 0.902 57.181 56.400 -0.201 0.000 0.818 245 E CB -0.071 29.602 29.700 -0.045 0.000 0.758 245 E HN 0.502 nan 8.360 nan 0.000 0.467 246 A N 0.865 123.590 122.820 -0.159 0.000 1.930 246 A HA -0.122 4.199 4.320 0.001 0.000 0.217 246 A C 2.443 180.014 177.584 -0.023 0.000 1.175 246 A CA 1.000 52.960 52.037 -0.129 0.000 0.627 246 A CB -0.442 18.419 19.000 -0.233 0.000 0.815 246 A HN 0.105 nan 8.150 nan 0.000 0.443 247 V N 0.318 120.214 119.914 -0.030 0.000 2.379 247 V HA -0.204 3.916 4.120 0.001 0.000 0.245 247 V C 2.318 178.527 176.094 0.192 0.000 1.044 247 V CA 2.296 64.657 62.300 0.100 0.000 1.036 247 V CB -0.743 31.106 31.823 0.043 0.000 0.664 247 V HN 0.666 nan 8.190 nan 0.000 0.453 248 D N 0.103 120.585 120.400 0.138 0.000 2.144 248 D HA -0.170 4.471 4.640 0.001 0.000 0.199 248 D C 2.387 178.904 176.300 0.362 0.000 0.984 248 D CA 1.360 55.545 54.000 0.308 0.000 0.834 248 D CB -0.079 40.974 40.800 0.422 0.000 0.955 248 D HN 0.278 nan 8.370 nan 0.000 0.465 249 R N -1.013 119.609 120.500 0.203 0.000 2.115 249 R HA -0.073 4.267 4.340 0.001 0.000 0.230 249 R C 2.100 178.465 176.300 0.108 0.000 1.111 249 R CA 0.732 56.906 56.100 0.123 0.000 0.976 249 R CB -0.425 29.918 30.300 0.072 0.000 0.870 249 R HN 0.259 nan 8.270 nan 0.000 0.445 250 F N 2.335 122.282 119.950 -0.006 0.000 2.216 250 F HA -0.209 4.319 4.527 0.001 0.000 0.300 250 F C 2.536 178.318 175.800 -0.029 0.000 1.085 250 F CA 1.625 59.607 58.000 -0.030 0.000 1.326 250 F CB -0.627 38.357 39.000 -0.027 0.000 1.027 250 F HN 0.156 nan 8.300 nan 0.000 0.497 251 H N 0.821 119.820 119.070 -0.118 0.000 2.394 251 H HA -0.207 4.350 4.556 0.001 0.000 0.297 251 H C 1.741 176.928 175.328 -0.235 0.000 1.113 251 H CA 1.859 57.774 56.048 -0.222 0.000 1.277 251 H CB -0.774 28.957 29.762 -0.051 0.000 1.370 251 H HN 0.314 nan 8.280 nan 0.000 0.506 252 K N 0.250 120.166 120.400 -0.807 0.000 2.189 252 K HA -0.182 4.139 4.320 0.001 0.000 0.207 252 K C 2.088 178.496 176.600 -0.319 0.000 1.046 252 K CA 1.749 57.716 56.287 -0.533 0.000 0.928 252 K CB -0.018 32.267 32.500 -0.358 0.000 0.720 252 K HN 0.486 nan 8.250 nan 0.000 0.458 253 Q N -0.011 119.566 119.800 -0.372 0.000 2.425 253 Q HA 0.053 4.393 4.340 0.001 0.000 0.204 253 Q C 0.175 175.959 176.000 -0.359 0.000 0.933 253 Q CA 0.448 56.062 55.803 -0.314 0.000 0.939 253 Q CB 0.679 29.264 28.738 -0.256 0.000 1.044 253 Q HN 0.053 nan 8.270 nan 0.000 0.513 254 V N 3.627 123.286 119.914 -0.425 0.000 2.239 254 V HA 0.240 4.360 4.120 0.001 0.000 0.267 254 V C -2.327 173.681 176.094 -0.144 0.000 1.056 254 V CA -1.827 60.288 62.300 -0.308 0.000 0.830 254 V CB 0.872 32.458 31.823 -0.396 0.000 1.090 254 V HN -0.030 nan 8.190 nan 0.000 0.459 255 P HA 0.173 nan 4.420 nan 0.000 0.264 255 P C 1.149 178.435 177.300 -0.023 0.000 1.183 255 P CA 1.464 64.537 63.100 -0.046 0.000 0.763 255 P CB 0.650 32.326 31.700 -0.041 0.000 0.807 256 G N 2.158 110.960 108.800 0.004 0.000 2.199 256 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 256 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 256 G C 1.092 176.007 174.900 0.025 0.000 0.982 256 G CA 0.555 45.664 45.100 0.015 0.000 0.632 256 G HN 0.606 nan 8.290 nan 0.000 0.529 257 S N -0.596 115.120 115.700 0.028 0.000 2.527 257 S HA 0.255 4.726 4.470 0.001 0.000 0.222 257 S C 0.986 175.595 174.600 0.015 0.000 0.985 257 S CA 1.161 59.383 58.200 0.035 0.000 0.921 257 S CB 0.324 63.541 63.200 0.028 0.000 0.772 257 S HN 0.683 nan 8.310 nan 0.000 0.529 258 K N 1.693 122.107 120.400 0.024 0.000 2.412 258 K HA 0.210 4.531 4.320 0.001 0.000 0.281 258 K C 0.021 176.594 176.600 -0.046 0.000 1.027 258 K CA 0.679 56.920 56.287 -0.076 0.000 0.989 258 K CB -0.035 32.475 32.500 0.016 0.000 0.935 258 K HN 0.205 nan 8.250 nan 0.000 0.475 259 S N 0.275 115.929 115.700 -0.076 0.000 2.857 259 S HA -0.217 4.253 4.470 0.001 0.000 0.268 259 S C 0.078 174.694 174.600 0.027 0.000 1.297 259 S CA 0.715 58.903 58.200 -0.020 0.000 1.280 259 S CB -1.887 61.310 63.200 -0.004 0.000 1.562 259 S HN 0.945 nan 8.310 nan 0.000 0.661 260 A N 1.844 124.690 122.820 0.044 0.000 2.565 260 A HA 0.437 4.758 4.320 0.001 0.000 0.237 260 A C 0.820 178.476 177.584 0.120 0.000 1.053 260 A CA 1.170 53.274 52.037 0.112 0.000 0.755 260 A CB 0.073 19.164 19.000 0.151 0.000 0.980 260 A HN 1.110 nan 8.150 nan 0.000 0.506 261 T N 0.393 115.039 114.554 0.152 0.000 2.912 261 T HA 0.780 5.131 4.350 0.001 0.000 0.288 261 T C -0.372 174.406 174.700 0.130 0.000 1.030 261 T CA -0.695 61.509 62.100 0.173 0.000 1.020 261 T CB 1.054 70.048 68.868 0.210 0.000 1.056 261 T HN 0.600 nan 8.240 nan 0.000 0.480 262 M N 1.671 121.291 119.600 0.034 0.000 2.531 262 M HA 0.549 5.029 4.480 0.001 0.000 0.286 262 M C -1.375 174.730 176.300 -0.324 0.000 1.232 262 M CA -0.756 54.402 55.300 -0.236 0.000 0.877 262 M CB 2.851 35.410 32.600 -0.068 0.000 1.726 262 M HN 0.898 nan 8.290 nan 0.000 0.463 263 C N 2.927 121.910 119.300 -0.530 0.000 2.346 263 C HA 0.867 5.328 4.460 0.001 0.000 0.326 263 C C -1.194 173.857 174.990 0.102 0.000 1.224 263 C CA -0.322 58.526 59.018 -0.283 0.000 1.408 263 C CB 0.306 27.701 27.740 -0.575 0.000 2.089 263 C HN 0.689 nan 8.230 nan 0.000 0.456 264 V N 5.524 125.558 119.914 0.200 0.000 2.555 264 V HA 0.928 5.049 4.120 0.001 0.000 0.302 264 V C 0.648 176.936 176.094 0.322 0.000 1.038 264 V CA 0.013 62.472 62.300 0.266 0.000 0.887 264 V CB 1.745 33.618 31.823 0.084 0.000 0.991 264 V HN 1.113 nan 8.190 nan 0.000 0.434 265 G N 1.425 110.380 108.800 0.259 0.000 2.612 265 G HA2 0.601 4.561 3.960 0.001 0.000 0.298 265 G HA3 0.601 4.561 3.960 0.001 0.000 0.298 265 G C -1.360 173.329 174.900 -0.352 0.000 1.336 265 G CA -0.540 44.490 45.100 -0.116 0.000 0.953 265 G HN 0.629 nan 8.290 nan 0.000 0.482 266 S N 0.028 115.354 115.700 -0.625 0.000 2.605 266 S HA 0.510 4.981 4.470 0.001 0.000 0.308 266 S C -1.003 173.403 174.600 -0.322 0.000 1.113 266 S CA -0.545 57.448 58.200 -0.344 0.000 1.049 266 S CB 1.054 64.123 63.200 -0.220 0.000 1.001 266 S HN 0.703 nan 8.310 nan 0.000 0.480 267 L N 4.790 125.975 121.223 -0.063 0.000 2.275 267 L HA 0.569 4.909 4.340 0.001 0.000 0.288 267 L C -0.353 176.397 176.870 -0.200 0.000 1.046 267 L CA -0.117 54.778 54.840 0.091 0.000 0.805 267 L CB 1.162 43.349 42.059 0.213 0.000 1.193 267 L HN 0.674 nan 8.230 nan 0.000 0.426 268 D N 3.421 123.762 120.400 -0.099 0.000 2.316 268 D HA 0.126 4.767 4.640 0.001 0.000 0.245 268 D C 0.805 177.080 176.300 -0.041 0.000 1.171 268 D CA 0.117 54.032 54.000 -0.142 0.000 0.856 268 D CB 0.406 41.183 40.800 -0.037 0.000 1.090 268 D HN 0.530 nan 8.370 nan 0.000 0.476 269 F N 1.459 121.443 119.950 0.057 0.000 2.161 269 F HA -0.188 4.340 4.527 0.001 0.000 0.300 269 F C 2.433 178.258 175.800 0.042 0.000 1.089 269 F CA 0.640 58.668 58.000 0.048 0.000 1.282 269 F CB -0.156 38.867 39.000 0.038 0.000 1.010 269 F HN 0.399 nan 8.300 nan 0.000 0.485 270 T N -0.871 113.805 114.554 0.203 0.000 2.737 270 T HA -0.169 4.181 4.350 0.001 0.000 0.265 270 T C 2.026 176.785 174.700 0.099 0.000 1.038 270 T CA 1.776 63.953 62.100 0.128 0.000 1.144 270 T CB -0.433 68.489 68.868 0.091 0.000 0.866 270 T HN 0.349 nan 8.240 nan 0.000 0.434 271 S N -0.247 115.504 115.700 0.086 0.000 2.511 271 S HA 0.438 4.908 4.470 0.001 0.000 0.214 271 S C 1.899 176.548 174.600 0.081 0.000 0.997 271 S CA 0.563 58.806 58.200 0.071 0.000 0.908 271 S CB 0.203 63.437 63.200 0.056 0.000 0.803 271 S HN 0.723 nan 8.310 nan 0.000 0.504 272 G N 1.606 110.468 108.800 0.102 0.000 2.184 272 G HA2 -0.344 3.617 3.960 0.001 0.000 0.264 272 G HA3 -0.344 3.617 3.960 0.001 0.000 0.264 272 G C -0.119 174.865 174.900 0.140 0.000 0.975 272 G CA 0.368 45.537 45.100 0.115 0.000 0.642 272 G HN 0.792 nan 8.290 nan 0.000 0.536 273 E N -0.209 120.063 120.200 0.120 0.000 2.351 273 E HA 0.400 4.750 4.350 0.001 0.000 0.266 273 E C -0.778 175.937 176.600 0.192 0.000 1.031 273 E CA -0.672 55.808 56.400 0.133 0.000 0.911 273 E CB -0.017 29.728 29.700 0.075 0.000 0.986 273 E HN 0.271 nan 8.360 nan 0.000 0.446 274 F N 5.107 125.107 119.950 0.083 0.000 2.434 274 F HA 0.193 4.720 4.527 0.001 0.000 0.367 274 F C -0.462 175.465 175.800 0.211 0.000 1.093 274 F CA -0.666 57.404 58.000 0.116 0.000 1.085 274 F CB 1.146 40.215 39.000 0.114 0.000 1.322 274 F HN 0.479 nan 8.300 nan 0.000 0.452 275 Q N 6.300 125.967 119.800 -0.223 0.000 2.279 275 Q HA 0.350 4.691 4.340 0.001 0.000 0.256 275 Q C -1.632 174.237 176.000 -0.218 0.000 0.937 275 Q CA -0.455 55.265 55.803 -0.138 0.000 0.933 275 Q CB 0.867 29.529 28.738 -0.125 0.000 1.189 275 Q HN 0.694 nan 8.270 nan 0.000 0.417 276 Y N 0.608 120.807 120.300 -0.168 0.000 2.581 276 Y HA 0.713 5.264 4.550 0.001 0.000 0.345 276 Y C -1.594 174.308 175.900 0.004 0.000 1.036 276 Y CA -1.630 56.420 58.100 -0.083 0.000 1.042 276 Y CB 1.045 39.558 38.460 0.087 0.000 1.289 276 Y HN 0.645 nan 8.280 nan 0.000 0.471 277 C N 2.811 122.163 119.300 0.088 0.000 2.482 277 C HA 0.750 5.211 4.460 0.001 0.000 0.317 277 C C -0.271 174.800 174.990 0.135 0.000 1.197 277 C CA 0.119 59.164 59.018 0.045 0.000 1.432 277 C CB 0.762 28.551 27.740 0.081 0.000 2.062 277 C HN 1.064 nan 8.230 nan 0.000 0.471 278 T N 2.875 117.501 114.554 0.120 0.000 3.254 278 T HA 0.580 4.931 4.350 0.001 0.000 0.385 278 T C 0.055 174.821 174.700 0.109 0.000 1.528 278 T CA -0.186 61.985 62.100 0.117 0.000 1.212 278 T CB 0.630 69.579 68.868 0.133 0.000 1.145 278 T HN 1.150 nan 8.240 nan 0.000 0.631 279 A N 2.186 125.090 122.820 0.140 0.000 2.797 279 A HA 0.606 4.927 4.320 0.001 0.000 0.296 279 A C 1.672 179.327 177.584 0.119 0.000 1.580 279 A CA -0.121 52.010 52.037 0.157 0.000 1.277 279 A CB -1.366 17.826 19.000 0.319 0.000 1.101 279 A HN 1.933 nan 8.150 nan 0.000 0.562 280 G N 1.362 110.197 108.800 0.059 0.000 2.321 280 G HA2 -0.275 3.685 3.960 0.001 0.000 0.287 280 G HA3 -0.275 3.685 3.960 0.001 0.000 0.287 280 G C 0.031 174.970 174.900 0.065 0.000 1.018 280 G CA 1.188 46.311 45.100 0.039 0.000 0.855 280 G HN 1.274 nan 8.290 nan 0.000 0.507 281 H N 0.186 119.235 119.070 -0.034 0.000 2.572 281 H HA 0.579 5.136 4.556 0.001 0.000 0.359 281 H C -2.184 173.084 175.328 -0.100 0.000 1.134 281 H CA -1.640 54.362 56.048 -0.076 0.000 1.187 281 H CB 2.315 32.014 29.762 -0.104 0.000 1.597 281 H HN 0.080 nan 8.280 nan 0.000 0.524 282 P HA 0.076 nan 4.420 nan 0.000 0.268 282 P C -2.753 174.476 177.300 -0.118 0.000 1.204 282 P CA -1.183 61.803 63.100 -0.190 0.000 0.768 282 P CB 0.360 31.968 31.700 -0.153 0.000 0.842 283 P HA 0.283 nan 4.420 nan 0.000 0.277 283 P C -2.619 174.800 177.300 0.198 0.000 1.240 283 P CA -2.112 61.031 63.100 0.072 0.000 0.798 283 P CB -0.679 31.094 31.700 0.121 0.000 0.979 284 P HA 0.073 nan 4.420 nan 0.000 0.266 284 P C -0.086 177.343 177.300 0.215 0.000 1.193 284 P CA 0.306 63.457 63.100 0.086 0.000 0.770 284 P CB 0.332 31.891 31.700 -0.234 0.000 0.836 285 L N 3.520 124.835 121.223 0.154 0.000 2.326 285 L HA 0.422 4.762 4.340 0.001 0.000 0.278 285 L C -0.428 176.314 176.870 -0.214 0.000 1.092 285 L CA -0.898 53.771 54.840 -0.285 0.000 0.810 285 L CB 0.633 42.288 42.059 -0.673 0.000 1.153 285 L HN 0.238 nan 8.230 nan 0.000 0.439 286 L N 5.873 126.940 121.223 -0.259 0.000 2.305 286 L HA 0.482 4.822 4.340 0.001 0.000 0.284 286 L C -1.077 175.666 176.870 -0.211 0.000 1.013 286 L CA -0.226 54.497 54.840 -0.195 0.000 0.819 286 L CB 1.652 43.620 42.059 -0.152 0.000 1.227 286 L HN 0.309 nan 8.230 nan 0.000 0.417 287 V N 4.337 124.145 119.914 -0.175 0.000 2.347 287 V HA 0.447 4.568 4.120 0.001 0.000 0.280 287 V C 0.672 176.701 176.094 -0.109 0.000 1.021 287 V CA -0.198 62.011 62.300 -0.152 0.000 0.847 287 V CB 1.203 32.944 31.823 -0.137 0.000 0.990 287 V HN 0.924 nan 8.190 nan 0.000 0.444 288 T N 2.450 116.947 114.554 -0.094 0.000 2.788 288 T HA 0.521 4.872 4.350 0.001 0.000 0.280 288 T C 1.508 176.174 174.700 -0.057 0.000 0.984 288 T CA 0.127 62.186 62.100 -0.069 0.000 0.972 288 T CB 1.480 70.314 68.868 -0.057 0.000 1.039 288 T HN 0.685 nan 8.240 nan 0.000 0.530 289 A N 0.637 123.432 122.820 -0.043 0.000 1.908 289 A HA -0.058 4.263 4.320 0.001 0.000 0.218 289 A C 1.531 179.095 177.584 -0.033 0.000 1.181 289 A CA 1.515 53.531 52.037 -0.034 0.000 0.627 289 A CB -0.884 18.101 19.000 -0.025 0.000 0.818 289 A HN 0.874 nan 8.150 nan 0.000 0.445 290 D N -0.347 120.033 120.400 -0.033 0.000 2.690 290 D HA 0.411 5.052 4.640 0.001 0.000 0.236 290 D C 0.697 176.974 176.300 -0.039 0.000 1.218 290 D CA 0.791 54.772 54.000 -0.031 0.000 0.829 290 D CB -0.343 40.442 40.800 -0.025 0.000 1.009 290 D HN 0.615 nan 8.370 nan 0.000 0.482 291 A N 0.468 123.260 122.820 -0.048 0.000 2.745 291 A HA -0.200 4.120 4.320 0.001 0.000 0.296 291 A C 0.675 178.219 177.584 -0.066 0.000 1.500 291 A CA 0.849 52.852 52.037 -0.057 0.000 0.766 291 A CB -2.124 16.848 19.000 -0.046 0.000 1.030 291 A HN 0.281 nan 8.150 nan 0.000 0.489 292 S N -0.454 115.201 115.700 -0.073 0.000 2.437 292 S HA 0.755 5.225 4.470 0.001 0.000 0.305 292 S C 0.194 174.721 174.600 -0.122 0.000 1.109 292 S CA 0.421 58.570 58.200 -0.085 0.000 1.099 292 S CB 1.098 64.258 63.200 -0.067 0.000 1.004 292 S HN 1.982 nan 8.310 nan 0.000 0.475 293 A N 4.389 127.114 122.820 -0.160 0.000 2.282 293 A HA 0.966 5.286 4.320 0.001 0.000 0.319 293 A C -0.018 177.418 177.584 -0.248 0.000 1.121 293 A CA -0.866 51.023 52.037 -0.248 0.000 0.836 293 A CB 0.712 19.517 19.000 -0.325 0.000 1.146 293 A HN 1.078 nan 8.150 nan 0.000 0.494 294 R N 0.290 120.593 120.500 -0.328 0.000 2.833 294 R HA 0.268 4.609 4.340 0.001 0.000 0.259 294 R C -2.149 173.951 176.300 -0.334 0.000 1.047 294 R CA -0.751 55.187 56.100 -0.270 0.000 0.916 294 R CB 0.219 30.453 30.300 -0.111 0.000 1.259 294 R HN 0.537 nan 8.270 nan 0.000 0.482 295 Y N 1.515 121.767 120.300 -0.080 0.000 2.359 295 Y HA 0.235 4.786 4.550 0.001 0.000 0.330 295 Y C 1.396 177.278 175.900 -0.030 0.000 1.143 295 Y CA -0.120 57.947 58.100 -0.054 0.000 1.318 295 Y CB 1.249 39.699 38.460 -0.017 0.000 1.234 295 Y HN 0.449 nan 8.280 nan 0.000 0.522 296 V N 0.289 120.262 119.914 0.099 0.000 3.051 296 V HA 0.162 4.282 4.120 0.001 0.000 0.306 296 V C 0.177 176.365 176.094 0.157 0.000 1.083 296 V CA -1.287 61.053 62.300 0.065 0.000 1.104 296 V CB 0.674 32.418 31.823 -0.133 0.000 1.027 296 V HN 0.608 nan 8.190 nan 0.000 0.483 297 E N 2.594 122.917 120.200 0.204 0.000 2.373 297 E HA 0.311 4.661 4.350 0.001 0.000 0.267 297 E C -2.413 174.329 176.600 0.236 0.000 1.032 297 E CA -1.687 54.825 56.400 0.188 0.000 0.889 297 E CB 0.532 30.324 29.700 0.154 0.000 0.984 297 E HN 0.632 nan 8.360 nan 0.000 0.425 298 P HA -0.018 nan 4.420 nan 0.000 0.268 298 P C 0.665 178.017 177.300 0.086 0.000 1.205 298 P CA 0.163 63.339 63.100 0.128 0.000 0.771 298 P CB 0.563 32.300 31.700 0.062 0.000 0.858 299 T N 1.397 115.982 114.554 0.051 0.000 3.067 299 T HA 0.156 4.506 4.350 0.001 0.000 0.261 299 T C 1.342 176.018 174.700 -0.039 0.000 1.110 299 T CA 1.324 63.392 62.100 -0.053 0.000 1.113 299 T CB -0.833 67.941 68.868 -0.157 0.000 0.917 299 T HN 0.696 nan 8.240 nan 0.000 0.499 300 G N 0.381 109.170 108.800 -0.020 0.000 2.195 300 G HA2 -0.051 3.909 3.960 0.001 0.000 0.224 300 G HA3 -0.051 3.909 3.960 0.001 0.000 0.224 300 G C 0.324 175.187 174.900 -0.062 0.000 0.990 300 G CA 0.028 45.107 45.100 -0.035 0.000 0.639 300 G HN 0.923 nan 8.290 nan 0.000 0.514 301 A N 0.310 123.092 122.820 -0.063 0.000 2.425 301 A HA 0.727 5.047 4.320 0.001 0.000 0.242 301 A C 1.043 178.564 177.584 -0.104 0.000 1.077 301 A CA 1.277 53.242 52.037 -0.121 0.000 0.781 301 A CB 0.514 19.485 19.000 -0.048 0.000 1.020 301 A HN 1.806 nan 8.150 nan 0.000 0.494 302 G N 0.087 108.778 108.800 -0.181 0.000 2.932 302 G HA2 0.724 4.684 3.960 0.001 0.000 0.283 302 G HA3 0.724 4.684 3.960 0.001 0.000 0.283 302 G C -2.883 171.959 174.900 -0.098 0.000 1.336 302 G CA -1.548 43.482 45.100 -0.117 0.000 1.056 302 G HN 0.591 nan 8.290 nan 0.000 0.522 303 P HA 0.248 nan 4.420 nan 0.000 0.277 303 P C -0.311 176.985 177.300 -0.008 0.000 1.276 303 P CA -0.635 62.473 63.100 0.013 0.000 0.788 303 P CB 0.663 32.367 31.700 0.007 0.000 1.114 304 L N 0.055 121.296 121.223 0.029 0.000 2.559 304 L HA 0.194 4.534 4.340 0.001 0.000 0.282 304 L C 1.755 178.458 176.870 -0.278 0.000 1.232 304 L CA 1.877 56.675 54.840 -0.070 0.000 0.885 304 L CB -1.683 40.291 42.059 -0.141 0.000 1.131 304 L HN 0.851 nan 8.230 nan 0.000 0.498 305 G N 1.842 110.460 108.800 -0.304 0.000 2.256 305 G HA2 -0.258 3.702 3.960 0.001 0.000 0.272 305 G HA3 -0.258 3.702 3.960 0.001 0.000 0.272 305 G C 0.622 175.481 174.900 -0.067 0.000 1.076 305 G CA 0.535 45.525 45.100 -0.184 0.000 0.882 305 G HN 0.927 nan 8.290 nan 0.000 0.497 306 S N -1.654 114.000 115.700 -0.076 0.000 2.578 306 S HA 0.454 4.924 4.470 0.001 0.000 0.228 306 S C 2.111 176.662 174.600 -0.080 0.000 1.022 306 S CA 1.149 59.301 58.200 -0.081 0.000 0.967 306 S CB 0.654 63.786 63.200 -0.113 0.000 0.914 306 S HN 2.236 nan 8.310 nan 0.000 0.515 307 G N 1.396 110.154 108.800 -0.070 0.000 2.212 307 G HA2 -0.353 3.607 3.960 0.001 0.000 0.267 307 G HA3 -0.353 3.607 3.960 0.001 0.000 0.267 307 G C 0.748 175.583 174.900 -0.107 0.000 1.002 307 G CA 0.958 46.022 45.100 -0.060 0.000 0.729 307 G HN 0.626 nan 8.290 nan 0.000 0.517 308 T N -0.620 113.821 114.554 -0.187 0.000 3.023 308 T HA 0.428 4.779 4.350 0.001 0.000 0.266 308 T C 1.860 176.418 174.700 -0.237 0.000 1.093 308 T CA 2.277 64.258 62.100 -0.199 0.000 1.129 308 T CB -0.455 68.277 68.868 -0.227 0.000 0.899 308 T HN 2.334 nan 8.240 nan 0.000 0.491 309 G N 0.458 109.056 108.800 -0.338 0.000 2.615 309 G HA2 -0.109 3.851 3.960 0.001 0.000 0.218 309 G HA3 -0.109 3.851 3.960 0.001 0.000 0.218 309 G C -0.546 173.976 174.900 -0.630 0.000 1.339 309 G CA -0.329 44.610 45.100 -0.268 0.000 0.884 309 G HN 0.355 nan 8.290 nan 0.000 0.559 310 F N 1.661 121.602 119.950 -0.014 0.000 2.627 310 F HA 0.390 4.918 4.527 0.001 0.000 0.344 310 F C -1.848 173.929 175.800 -0.039 0.000 1.505 310 F CA -0.841 57.146 58.000 -0.022 0.000 1.111 310 F CB 1.666 40.657 39.000 -0.014 0.000 1.585 310 F HN 0.336 nan 8.300 nan 0.000 0.582 311 P HA 0.223 nan 4.420 nan 0.000 0.269 311 P C -0.552 176.725 177.300 -0.038 0.000 1.215 311 P CA 0.104 63.202 63.100 -0.003 0.000 0.780 311 P CB 1.741 33.419 31.700 -0.037 0.000 0.898 312 V N -0.204 119.660 119.914 -0.083 0.000 2.789 312 V HA 0.686 4.806 4.120 0.001 0.000 0.311 312 V C -0.204 175.750 176.094 -0.233 0.000 1.073 312 V CA -1.023 61.172 62.300 -0.174 0.000 0.921 312 V CB 2.364 34.115 31.823 -0.120 0.000 1.009 312 V HN 0.445 nan 8.190 nan 0.000 0.426 313 R N 1.444 121.673 120.500 -0.452 0.000 2.923 313 R HA 0.878 5.219 4.340 0.001 0.000 0.252 313 R C -0.735 175.437 176.300 -0.214 0.000 1.130 313 R CA -0.777 55.118 56.100 -0.341 0.000 1.043 313 R CB 2.268 32.343 30.300 -0.374 0.000 1.205 313 R HN 0.831 nan 8.270 nan 0.000 0.495 314 S N 0.340 116.068 115.700 0.046 0.000 2.548 314 S HA 0.404 4.875 4.470 0.001 0.000 0.286 314 S C -1.315 173.461 174.600 0.294 0.000 1.098 314 S CA -0.777 57.543 58.200 0.199 0.000 0.930 314 S CB 2.007 65.269 63.200 0.104 0.000 1.070 314 S HN 0.343 nan 8.310 nan 0.000 0.480 315 E N 1.204 121.611 120.200 0.345 0.000 2.293 315 E HA 0.341 4.691 4.350 0.001 0.000 0.270 315 E C -1.347 175.374 176.600 0.201 0.000 0.879 315 E CA -0.603 55.942 56.400 0.242 0.000 0.756 315 E CB 2.464 32.292 29.700 0.214 0.000 1.208 315 E HN 0.384 nan 8.360 nan 0.000 0.428 316 V N 4.793 124.784 119.914 0.129 0.000 2.385 316 V HA 0.313 4.434 4.120 0.001 0.000 0.269 316 V C -0.539 175.598 176.094 0.071 0.000 1.043 316 V CA -0.304 62.058 62.300 0.104 0.000 0.906 316 V CB 0.150 32.018 31.823 0.075 0.000 0.995 316 V HN 0.453 nan 8.190 nan 0.000 0.467 317 L N 7.786 129.050 121.223 0.069 0.000 2.275 317 L HA 0.529 4.869 4.340 0.001 0.000 0.288 317 L C 0.548 177.435 176.870 0.028 0.000 1.046 317 L CA -0.397 54.455 54.840 0.020 0.000 0.805 317 L CB 0.900 42.949 42.059 -0.017 0.000 1.193 317 L HN 0.597 nan 8.230 nan 0.000 0.426 318 N N 2.366 121.074 118.700 0.013 0.000 2.366 318 N HA 0.353 5.093 4.740 0.001 0.000 0.277 318 N C -0.086 175.431 175.510 0.011 0.000 1.275 318 N CA -0.591 52.469 53.050 0.016 0.000 0.964 318 N CB 1.006 39.499 38.487 0.009 0.000 1.167 318 N HN 0.314 nan 8.380 nan 0.000 0.568 319 I N 0.808 121.385 120.570 0.012 0.000 2.598 319 I HA 0.036 4.207 4.170 0.001 0.000 0.284 319 I C 1.637 177.750 176.117 -0.007 0.000 1.140 319 I CA 0.753 62.057 61.300 0.006 0.000 1.420 319 I CB -0.515 37.489 38.000 0.006 0.000 1.387 319 I HN 0.846 nan 8.210 nan 0.000 0.553 320 G N 5.165 113.956 108.800 -0.014 0.000 2.213 320 G HA2 -0.200 3.761 3.960 0.001 0.000 0.236 320 G HA3 -0.200 3.761 3.960 0.001 0.000 0.236 320 G C 0.086 174.966 174.900 -0.033 0.000 0.991 320 G CA -0.377 44.709 45.100 -0.023 0.000 0.629 320 G HN 0.524 nan 8.290 nan 0.000 0.517 321 D N 1.485 121.864 120.400 -0.034 0.000 2.351 321 D HA 0.642 5.283 4.640 0.001 0.000 0.251 321 D C 0.588 176.846 176.300 -0.070 0.000 1.137 321 D CA 1.099 55.068 54.000 -0.053 0.000 0.879 321 D CB 1.406 42.177 40.800 -0.049 0.000 1.181 321 D HN 0.746 nan 8.370 nan 0.000 0.448 322 A N 2.676 125.446 122.820 -0.084 0.000 2.354 322 A HA 0.773 5.094 4.320 0.001 0.000 0.321 322 A C -0.697 176.813 177.584 -0.124 0.000 1.125 322 A CA -0.713 51.268 52.037 -0.094 0.000 0.799 322 A CB 1.134 20.094 19.000 -0.067 0.000 1.293 322 A HN 0.602 nan 8.150 nan 0.000 0.452 323 I N 0.804 121.298 120.570 -0.127 0.000 2.619 323 I HA 0.537 4.707 4.170 0.001 0.000 0.292 323 I C -1.975 174.173 176.117 0.053 0.000 1.100 323 I CA -1.042 60.194 61.300 -0.106 0.000 1.043 323 I CB 1.830 39.665 38.000 -0.275 0.000 1.239 323 I HN 0.465 nan 8.210 nan 0.000 0.420 324 L N 8.086 129.404 121.223 0.158 0.000 2.353 324 L HA 0.451 4.791 4.340 0.001 0.000 0.270 324 L C -0.735 176.466 176.870 0.552 0.000 1.003 324 L CA 0.062 55.094 54.840 0.321 0.000 0.862 324 L CB 1.012 43.245 42.059 0.290 0.000 1.221 324 L HN 0.373 nan 8.230 nan 0.000 0.430 325 F N 3.841 123.919 119.950 0.212 0.000 2.443 325 F HA 0.456 4.984 4.527 0.001 0.000 0.353 325 F C 0.159 176.125 175.800 0.277 0.000 1.101 325 F CA -0.257 57.851 58.000 0.180 0.000 1.226 325 F CB 0.672 39.713 39.000 0.069 0.000 1.140 325 F HN 0.464 nan 8.300 nan 0.000 0.557 326 Y N -0.260 120.222 120.300 0.303 0.000 2.638 326 Y HA 0.648 5.198 4.550 0.001 0.000 0.335 326 Y C -0.774 175.276 175.900 0.250 0.000 1.155 326 Y CA -1.563 56.669 58.100 0.220 0.000 1.046 326 Y CB 0.635 39.184 38.460 0.149 0.000 1.303 326 Y HN 0.512 nan 8.280 nan 0.000 0.460 327 T N -2.137 112.562 114.554 0.242 0.000 2.944 327 T HA 0.225 4.576 4.350 0.001 0.000 0.284 327 T C 0.334 175.137 174.700 0.171 0.000 1.010 327 T CA -0.086 62.095 62.100 0.136 0.000 1.025 327 T CB 1.245 70.213 68.868 0.165 0.000 1.079 327 T HN 0.780 nan 8.240 nan 0.000 0.516 328 D N 0.217 120.639 120.400 0.036 0.000 2.309 328 D HA -0.023 4.617 4.640 0.001 0.000 0.212 328 D C 2.012 178.366 176.300 0.090 0.000 0.968 328 D CA 1.137 55.174 54.000 0.061 0.000 0.882 328 D CB -0.992 39.800 40.800 -0.015 0.000 0.918 328 D HN 0.739 nan 8.370 nan 0.000 0.503 329 G N 0.400 109.265 108.800 0.109 0.000 2.462 329 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 329 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 329 G C 1.449 176.395 174.900 0.078 0.000 1.121 329 G CA 0.761 45.931 45.100 0.116 0.000 0.758 329 G HN 0.330 nan 8.290 nan 0.000 0.559 330 L N 1.153 122.404 121.223 0.048 0.000 2.109 330 L HA 0.155 4.495 4.340 0.001 0.000 0.207 330 L C 2.501 179.295 176.870 -0.127 0.000 1.086 330 L CA 1.461 56.245 54.840 -0.093 0.000 0.760 330 L CB -0.171 41.749 42.059 -0.231 0.000 0.910 330 L HN 0.497 nan 8.230 nan 0.000 0.437 331 I N -4.770 115.771 120.570 -0.047 0.000 4.070 331 I HA 0.190 4.361 4.170 0.001 0.000 0.328 331 I C 0.298 176.423 176.117 0.012 0.000 1.298 331 I CA 0.029 61.314 61.300 -0.025 0.000 1.173 331 I CB -0.140 37.865 38.000 0.008 0.000 1.051 331 I HN 0.027 nan 8.210 nan 0.000 0.409 332 E N 3.710 123.926 120.200 0.027 0.000 2.427 332 E HA 0.301 4.652 4.350 0.001 0.000 0.259 332 E C -0.539 176.083 176.600 0.037 0.000 1.267 332 E CA -0.242 56.176 56.400 0.030 0.000 1.425 332 E CB 0.382 30.102 29.700 0.033 0.000 1.482 332 E HN 0.472 nan 8.360 nan 0.000 0.460 333 R N 1.463 121.982 120.500 0.032 0.000 2.459 333 R HA 0.264 4.604 4.340 0.001 0.000 0.281 333 R C -2.306 174.013 176.300 0.033 0.000 1.050 333 R CA -1.992 54.133 56.100 0.042 0.000 1.055 333 R CB -0.026 30.294 30.300 0.034 0.000 1.045 333 R HN 0.041 nan 8.270 nan 0.000 0.495 334 P HA -0.086 nan 4.420 nan 0.000 0.263 334 P C 0.393 177.704 177.300 0.018 0.000 1.175 334 P CA 0.857 63.970 63.100 0.022 0.000 0.761 334 P CB 0.345 32.056 31.700 0.019 0.000 0.794 335 G N 2.171 110.979 108.800 0.013 0.000 2.283 335 G HA2 -0.261 3.700 3.960 0.001 0.000 0.280 335 G HA3 -0.261 3.700 3.960 0.001 0.000 0.280 335 G C -0.110 174.798 174.900 0.013 0.000 1.029 335 G CA -0.182 44.925 45.100 0.011 0.000 0.840 335 G HN 0.615 nan 8.290 nan 0.000 0.505 336 R N -0.064 120.445 120.500 0.014 0.000 2.515 336 R HA 0.359 4.699 4.340 0.001 0.000 0.291 336 R C -2.681 173.627 176.300 0.014 0.000 1.046 336 R CA -1.506 54.603 56.100 0.015 0.000 0.914 336 R CB 2.451 32.762 30.300 0.018 0.000 1.191 336 R HN 0.200 nan 8.270 nan 0.000 0.435 337 P HA 0.201 nan 4.420 nan 0.000 0.278 337 P C 0.954 178.261 177.300 0.011 0.000 1.238 337 P CA -0.530 62.576 63.100 0.010 0.000 0.794 337 P CB 1.140 32.845 31.700 0.008 0.000 0.955 338 L N 1.440 122.667 121.223 0.006 0.000 1.997 338 L HA -0.257 4.083 4.340 0.001 0.000 0.216 338 L C 2.382 179.252 176.870 0.001 0.000 1.074 338 L CA 2.016 56.858 54.840 0.002 0.000 0.763 338 L CB -0.700 41.355 42.059 -0.006 0.000 0.890 338 L HN 0.463 nan 8.230 nan 0.000 0.434 339 E N -0.603 119.596 120.200 -0.000 0.000 2.152 339 E HA -0.153 4.198 4.350 0.001 0.000 0.192 339 E C 2.224 178.836 176.600 0.019 0.000 0.983 339 E CA 0.924 57.324 56.400 0.001 0.000 0.818 339 E CB -0.140 29.560 29.700 -0.001 0.000 0.758 339 E HN 0.514 nan 8.360 nan 0.000 0.467 340 A N 0.535 123.368 122.820 0.021 0.000 1.897 340 A HA -0.146 4.174 4.320 0.001 0.000 0.215 340 A C 2.250 179.860 177.584 0.043 0.000 1.181 340 A CA 1.570 53.624 52.037 0.029 0.000 0.620 340 A CB -0.518 18.495 19.000 0.022 0.000 0.821 340 A HN 0.203 nan 8.150 nan 0.000 0.443 341 S N -1.430 114.295 115.700 0.041 0.000 2.387 341 S HA -0.113 4.358 4.470 0.001 0.000 0.226 341 S C 2.125 176.783 174.600 0.096 0.000 1.026 341 S CA 1.945 60.177 58.200 0.052 0.000 0.972 341 S CB -0.524 62.696 63.200 0.032 0.000 0.814 341 S HN 0.592 nan 8.310 nan 0.000 0.477 342 T N 1.675 116.279 114.554 0.083 0.000 2.652 342 T HA -0.055 4.295 4.350 0.001 0.000 0.267 342 T C 1.862 176.699 174.700 0.228 0.000 1.039 342 T CA 1.540 63.717 62.100 0.128 0.000 1.153 342 T CB -0.579 68.265 68.868 -0.040 0.000 0.863 342 T HN 0.505 nan 8.240 nan 0.000 0.428 343 A N 0.422 123.328 122.820 0.143 0.000 2.121 343 A HA -0.037 4.284 4.320 0.001 0.000 0.218 343 A C 2.080 179.717 177.584 0.088 0.000 1.154 343 A CA 1.664 53.773 52.037 0.120 0.000 0.679 343 A CB -0.418 18.625 19.000 0.072 0.000 0.795 343 A HN 0.661 nan 8.150 nan 0.000 0.458 344 E N -1.291 118.973 120.200 0.106 0.000 2.086 344 E HA -0.095 4.256 4.350 0.001 0.000 0.190 344 E C 1.710 178.394 176.600 0.139 0.000 0.975 344 E CA 0.635 57.090 56.400 0.091 0.000 0.813 344 E CB -0.216 29.529 29.700 0.076 0.000 0.768 344 E HN 0.519 nan 8.360 nan 0.000 0.457 345 F N 1.953 121.896 119.950 -0.012 0.000 2.069 345 F HA -0.176 4.351 4.527 0.001 0.000 0.298 345 F C 2.016 177.767 175.800 -0.082 0.000 1.113 345 F CA 1.694 59.665 58.000 -0.048 0.000 1.214 345 F CB -1.079 37.883 39.000 -0.062 0.000 0.978 345 F HN 0.061 nan 8.300 nan 0.000 0.474 346 A N 0.370 123.048 122.820 -0.236 0.000 1.865 346 A HA -0.239 4.081 4.320 0.001 0.000 0.217 346 A C 1.990 179.436 177.584 -0.229 0.000 1.191 346 A CA 2.164 53.941 52.037 -0.435 0.000 0.623 346 A CB -1.268 17.514 19.000 -0.364 0.000 0.826 346 A HN 0.451 nan 8.150 nan 0.000 0.444 347 D N -0.696 119.645 120.400 -0.099 0.000 2.144 347 D HA -0.118 4.523 4.640 0.001 0.000 0.199 347 D C 1.760 178.031 176.300 -0.047 0.000 0.984 347 D CA 1.104 55.067 54.000 -0.061 0.000 0.834 347 D CB -0.340 40.448 40.800 -0.021 0.000 0.955 347 D HN 0.313 nan 8.370 nan 0.000 0.465 348 L N 0.701 121.915 121.223 -0.015 0.000 2.056 348 L HA 0.044 4.384 4.340 0.001 0.000 0.207 348 L C 2.091 178.956 176.870 -0.009 0.000 1.078 348 L CA 1.495 56.341 54.840 0.010 0.000 0.749 348 L CB -0.988 41.108 42.059 0.060 0.000 0.901 348 L HN -0.005 nan 8.230 nan 0.000 0.433 349 A N -0.474 122.324 122.820 -0.036 0.000 1.917 349 A HA -0.193 4.127 4.320 0.001 0.000 0.219 349 A C 2.444 179.973 177.584 -0.091 0.000 1.182 349 A CA 2.069 54.061 52.037 -0.076 0.000 0.633 349 A CB -1.140 17.734 19.000 -0.210 0.000 0.819 349 A HN 0.560 nan 8.150 nan 0.000 0.448 350 A N -0.963 121.792 122.820 -0.109 0.000 1.873 350 A HA -0.080 4.241 4.320 0.001 0.000 0.215 350 A C 2.494 180.044 177.584 -0.057 0.000 1.186 350 A CA 2.165 54.147 52.037 -0.091 0.000 0.616 350 A CB -1.020 17.924 19.000 -0.095 0.000 0.823 350 A HN 0.601 nan 8.150 nan 0.000 0.442 351 S N -0.261 115.412 115.700 -0.044 0.000 2.348 351 S HA -0.149 4.321 4.470 0.001 0.000 0.221 351 S C 1.925 176.511 174.600 -0.024 0.000 1.033 351 S CA 1.582 59.765 58.200 -0.029 0.000 1.010 351 S CB -0.538 62.651 63.200 -0.019 0.000 0.891 351 S HN 0.459 nan 8.310 nan 0.000 0.442 352 I N 1.765 122.322 120.570 -0.021 0.000 2.264 352 I HA -0.163 4.008 4.170 0.001 0.000 0.248 352 I C 2.461 178.564 176.117 -0.022 0.000 1.111 352 I CA 1.171 62.461 61.300 -0.017 0.000 1.382 352 I CB -0.398 37.597 38.000 -0.008 0.000 1.060 352 I HN 0.392 nan 8.210 nan 0.000 0.418 353 A N 0.092 122.893 122.820 -0.032 0.000 2.255 353 A HA 0.048 4.368 4.320 0.001 0.000 0.206 353 A C 1.006 178.571 177.584 -0.031 0.000 1.193 353 A CA 0.845 52.861 52.037 -0.035 0.000 0.794 353 A CB -0.572 18.399 19.000 -0.048 0.000 0.794 353 A HN 0.485 nan 8.150 nan 0.000 0.481 366 R N -0.252 120.236 120.500 -0.020 0.000 2.720 366 R HA 0.531 4.872 4.340 0.001 0.000 0.272 366 R C -2.061 174.226 176.300 -0.023 0.000 0.991 366 R CA -1.727 54.358 56.100 -0.025 0.000 1.010 366 R CB 0.899 31.180 30.300 -0.031 0.000 1.141 366 R HN 0.375 nan 8.270 nan 0.000 0.494 367 P HA -0.163 nan 4.420 nan 0.000 0.216 367 P C 1.073 178.360 177.300 -0.021 0.000 1.150 367 P CA 0.912 63.999 63.100 -0.023 0.000 0.837 367 P CB 0.138 31.823 31.700 -0.025 0.000 0.786 368 I N -0.233 120.323 120.570 -0.023 0.000 2.361 368 I HA -0.205 3.966 4.170 0.001 0.000 0.251 368 I C 1.377 177.485 176.117 -0.015 0.000 1.133 368 I CA 1.696 62.984 61.300 -0.020 0.000 1.413 368 I CB -0.713 37.273 38.000 -0.023 0.000 1.073 368 I HN -0.160 nan 8.210 nan 0.000 0.424 369 D N 0.641 121.031 120.400 -0.017 0.000 2.084 369 D HA -0.221 4.420 4.640 0.001 0.000 0.194 369 D C 2.250 178.543 176.300 -0.012 0.000 0.990 369 D CA 1.722 55.714 54.000 -0.014 0.000 0.826 369 D CB -0.432 40.359 40.800 -0.014 0.000 0.971 369 D HN 0.505 nan 8.370 nan 0.000 0.453 370 R N 0.729 121.222 120.500 -0.012 0.000 2.092 370 R HA -0.062 4.279 4.340 0.001 0.000 0.231 370 R C 2.278 178.575 176.300 -0.006 0.000 1.119 370 R CA 0.672 56.765 56.100 -0.011 0.000 0.970 370 R CB -0.803 29.489 30.300 -0.012 0.000 0.864 370 R HN 0.118 nan 8.270 nan 0.000 0.440 371 L N 1.543 122.763 121.223 -0.005 0.000 2.079 371 L HA -0.172 4.168 4.340 0.001 0.000 0.210 371 L C 2.423 179.306 176.870 0.022 0.000 1.081 371 L CA 1.559 56.401 54.840 0.004 0.000 0.752 371 L CB -0.797 41.259 42.059 -0.004 0.000 0.896 371 L HN 0.495 nan 8.230 nan 0.000 0.433 372 C N -2.126 117.183 119.300 0.015 0.000 2.518 372 C HA -0.058 4.403 4.460 0.001 0.000 0.279 372 C C 3.129 178.122 174.990 0.005 0.000 1.279 372 C CA 1.024 60.054 59.018 0.021 0.000 1.703 372 C CB -0.652 27.091 27.740 0.004 0.000 2.072 372 C HN 0.697 nan 8.230 nan 0.000 0.487 373 S N 0.334 116.029 115.700 -0.008 0.000 2.348 373 S HA -0.174 4.297 4.470 0.001 0.000 0.221 373 S C 1.548 176.136 174.600 -0.021 0.000 1.033 373 S CA 2.205 60.393 58.200 -0.020 0.000 1.010 373 S CB -0.498 62.690 63.200 -0.020 0.000 0.891 373 S HN 0.682 nan 8.310 nan 0.000 0.442 374 D N 0.236 120.630 120.400 -0.011 0.000 2.149 374 D HA -0.019 4.621 4.640 0.001 0.000 0.201 374 D C 2.088 178.386 176.300 -0.003 0.000 0.972 374 D CA 1.083 55.077 54.000 -0.010 0.000 0.835 374 D CB -0.934 39.861 40.800 -0.007 0.000 0.966 374 D HN 0.345 nan 8.370 nan 0.000 0.476 375 T N 1.573 116.138 114.554 0.018 0.000 2.597 375 T HA -0.190 4.161 4.350 0.001 0.000 0.267 375 T C 2.070 176.764 174.700 -0.011 0.000 1.053 375 T CA 0.912 63.038 62.100 0.044 0.000 1.165 375 T CB -0.483 68.458 68.868 0.121 0.000 0.863 375 T HN 0.097 nan 8.240 nan 0.000 0.427 376 L N 0.378 121.576 121.223 -0.041 0.000 2.093 376 L HA -0.071 4.269 4.340 0.001 0.000 0.208 376 L C 2.415 179.232 176.870 -0.088 0.000 1.085 376 L CA 1.653 56.438 54.840 -0.091 0.000 0.755 376 L CB -0.208 41.798 42.059 -0.089 0.000 0.904 376 L HN 0.314 nan 8.230 nan 0.000 0.435 377 E N -0.660 119.499 120.200 -0.067 0.000 2.230 377 E HA -0.124 4.226 4.350 0.001 0.000 0.192 377 E C 2.206 178.778 176.600 -0.046 0.000 0.987 377 E CA 0.755 57.115 56.400 -0.067 0.000 0.841 377 E CB 0.043 29.707 29.700 -0.060 0.000 0.783 377 E HN 0.489 nan 8.360 nan 0.000 0.481 378 L N 0.567 121.771 121.223 -0.031 0.000 2.095 378 L HA -0.103 4.238 4.340 0.001 0.000 0.204 378 L C 2.316 179.175 176.870 -0.018 0.000 1.080 378 L CA 0.658 55.487 54.840 -0.018 0.000 0.759 378 L CB -0.221 41.834 42.059 -0.006 0.000 0.914 378 L HN 0.177 nan 8.230 nan 0.000 0.439 379 L N -0.291 120.916 121.223 -0.028 0.000 2.127 379 L HA -0.230 4.111 4.340 0.001 0.000 0.211 379 L C 2.057 178.907 176.870 -0.033 0.000 1.089 379 L CA 1.437 56.256 54.840 -0.035 0.000 0.757 379 L CB -0.260 41.749 42.059 -0.083 0.000 0.899 379 L HN 0.364 nan 8.230 nan 0.000 0.434 380 L N -1.762 119.433 121.223 -0.046 0.000 2.664 380 L HA 0.068 4.408 4.340 0.001 0.000 0.233 380 L C 2.369 179.231 176.870 -0.014 0.000 1.113 380 L CA -0.164 54.658 54.840 -0.031 0.000 0.896 380 L CB -0.253 41.753 42.059 -0.088 0.000 1.163 380 L HN 0.170 nan 8.230 nan 0.000 0.497 381 R N 1.443 121.931 120.500 -0.020 0.000 2.168 381 R HA -0.282 4.058 4.340 0.001 0.000 0.242 381 R C 2.254 178.556 176.300 0.003 0.000 1.123 381 R CA 2.767 58.859 56.100 -0.013 0.000 0.928 381 R CB -0.248 30.044 30.300 -0.013 0.000 0.873 381 R HN 0.454 nan 8.270 nan 0.000 0.434 382 S N -2.211 113.493 115.700 0.008 0.000 2.468 382 S HA -0.011 4.459 4.470 0.001 0.000 0.226 382 S C 1.931 176.545 174.600 0.024 0.000 1.051 382 S CA 0.765 58.974 58.200 0.014 0.000 0.943 382 S CB 0.060 63.266 63.200 0.010 0.000 0.810 382 S HN 0.391 nan 8.310 nan 0.000 0.509 383 T N 1.310 115.880 114.554 0.027 0.000 3.055 383 T HA 0.385 4.736 4.350 0.001 0.000 0.265 383 T C 1.061 175.798 174.700 0.061 0.000 1.111 383 T CA 1.195 63.316 62.100 0.035 0.000 1.118 383 T CB -1.216 67.669 68.868 0.029 0.000 0.909 383 T HN 1.044 nan 8.240 nan 0.000 0.501 384 G N 0.563 109.418 108.800 0.092 0.000 2.697 384 G HA2 -0.121 3.840 3.960 0.001 0.000 0.240 384 G HA3 -0.121 3.840 3.960 0.001 0.000 0.240 384 G C -0.738 174.326 174.900 0.273 0.000 1.346 384 G CA -0.035 45.176 45.100 0.185 0.000 0.887 384 G HN 0.914 nan 8.290 nan 0.000 0.569 385 Y N -1.478 118.825 120.300 0.006 0.000 2.571 385 Y HA 0.745 5.296 4.550 0.001 0.000 0.341 385 Y C 0.164 176.080 175.900 0.027 0.000 1.076 385 Y CA -1.319 56.792 58.100 0.018 0.000 1.029 385 Y CB 1.246 39.723 38.460 0.027 0.000 1.308 385 Y HN 0.855 nan 8.280 nan 0.000 0.461 386 N N -0.911 117.808 118.700 0.031 0.000 2.118 386 N HA 0.199 4.940 4.740 0.001 0.000 0.226 386 N C -1.004 174.512 175.510 0.010 0.000 1.305 386 N CA 0.096 53.114 53.050 -0.054 0.000 0.890 386 N CB 0.754 39.226 38.487 -0.025 0.000 1.118 386 N HN 0.665 nan 8.380 nan 0.000 0.511 387 D N -0.329 120.138 120.400 0.111 0.000 2.727 387 D HA 0.309 4.950 4.640 0.001 0.000 0.264 387 D C -1.097 175.369 176.300 0.277 0.000 1.101 387 D CA -0.467 53.630 54.000 0.162 0.000 1.122 387 D CB 1.456 42.342 40.800 0.142 0.000 1.390 387 D HN -0.080 nan 8.370 nan 0.000 0.606 388 D N -0.199 120.388 120.400 0.310 0.000 2.372 388 D HA 0.284 4.924 4.640 0.001 0.000 0.243 388 D C -0.400 176.068 176.300 0.279 0.000 1.121 388 D CA 0.213 54.414 54.000 0.336 0.000 0.898 388 D CB 1.305 42.274 40.800 0.281 0.000 1.202 388 D HN -0.005 nan 8.370 nan 0.000 0.428 389 V N 1.551 121.634 119.914 0.282 0.000 2.638 389 V HA 0.434 4.554 4.120 0.001 0.000 0.306 389 V C -0.151 176.080 176.094 0.228 0.000 1.052 389 V CA -0.602 61.819 62.300 0.202 0.000 0.885 389 V CB 2.231 34.119 31.823 0.108 0.000 0.999 389 V HN 0.548 nan 8.190 nan 0.000 0.424 390 T N 5.700 120.376 114.554 0.203 0.000 2.991 390 T HA 0.654 5.005 4.350 0.001 0.000 0.303 390 T C -1.233 173.566 174.700 0.165 0.000 1.015 390 T CA -0.340 61.887 62.100 0.211 0.000 1.007 390 T CB 1.707 70.710 68.868 0.226 0.000 1.034 390 T HN 0.484 nan 8.240 nan 0.000 0.446 391 L N 3.989 125.273 121.223 0.103 0.000 2.409 391 L HA 0.867 5.208 4.340 0.001 0.000 0.272 391 L C -1.904 174.980 176.870 0.025 0.000 0.980 391 L CA -0.953 53.954 54.840 0.112 0.000 0.826 391 L CB 1.662 43.761 42.059 0.068 0.000 1.268 391 L HN 0.626 nan 8.230 nan 0.000 0.407 392 L N 5.350 126.629 121.223 0.093 0.000 2.406 392 L HA 0.946 5.287 4.340 0.001 0.000 0.270 392 L C -1.056 175.852 176.870 0.063 0.000 0.982 392 L CA -0.072 54.767 54.840 -0.001 0.000 0.843 392 L CB 1.442 43.502 42.059 0.002 0.000 1.225 392 L HN 0.788 nan 8.230 nan 0.000 0.412 393 A N 5.520 128.348 122.820 0.013 0.000 2.365 393 A HA 0.927 5.248 4.320 0.001 0.000 0.318 393 A C -0.805 176.766 177.584 -0.022 0.000 1.091 393 A CA -0.512 51.541 52.037 0.028 0.000 0.763 393 A CB 1.472 20.494 19.000 0.037 0.000 1.248 393 A HN 0.929 nan 8.150 nan 0.000 0.442 394 M N 1.241 120.817 119.600 -0.039 0.000 2.378 394 M HA 0.623 5.104 4.480 0.001 0.000 0.289 394 M C -1.030 175.233 176.300 -0.060 0.000 1.136 394 M CA -0.202 55.068 55.300 -0.050 0.000 0.917 394 M CB 1.875 34.441 32.600 -0.058 0.000 1.669 394 M HN 0.663 nan 8.290 nan 0.000 0.461 395 Q N 2.661 122.436 119.800 -0.041 0.000 2.312 395 Q HA 0.557 4.897 4.340 0.001 0.000 0.263 395 Q C -1.075 174.911 176.000 -0.024 0.000 0.995 395 Q CA -0.798 54.979 55.803 -0.043 0.000 0.853 395 Q CB 1.934 30.650 28.738 -0.037 0.000 1.300 395 Q HN 0.937 nan 8.270 nan 0.000 0.448 396 R N 2.532 123.020 120.500 -0.020 0.000 2.543 396 R HA 0.254 4.595 4.340 0.001 0.000 0.277 396 R C -0.603 175.697 176.300 -0.000 0.000 1.074 396 R CA 0.062 56.169 56.100 0.013 0.000 1.076 396 R CB 0.565 30.881 30.300 0.026 0.000 0.993 396 R HN 0.757 nan 8.270 nan 0.000 0.459 397 R N 1.930 122.430 120.500 -0.000 0.000 2.808 397 R HA 0.574 4.914 4.340 0.001 0.000 0.272 397 R C -1.383 174.908 176.300 -0.015 0.000 0.995 397 R CA -1.024 55.066 56.100 -0.017 0.000 0.917 397 R CB 1.368 31.646 30.300 -0.036 0.000 1.217 397 R HN 0.514 nan 8.270 nan 0.000 0.471 398 A N 2.711 125.521 122.820 -0.015 0.000 2.488 398 A HA 0.325 4.645 4.320 0.001 0.000 0.249 398 A C -1.896 175.669 177.584 -0.032 0.000 1.083 398 A CA -1.282 50.746 52.037 -0.014 0.000 0.768 398 A CB -0.399 18.597 19.000 -0.006 0.000 1.017 398 A HN 0.599 nan 8.150 nan 0.000 0.496 399 P HA 0.102 nan 4.420 nan 0.000 0.271 399 P C -0.134 177.151 177.300 -0.024 0.000 1.220 399 P CA 0.110 63.179 63.100 -0.052 0.000 0.768 399 P CB 0.272 31.942 31.700 -0.051 0.000 0.848 400 T N 6.290 120.818 114.554 -0.045 0.000 2.867 400 T HA 0.141 4.491 4.350 0.001 0.000 0.297 400 T C -1.595 173.164 174.700 0.098 0.000 0.989 400 T CA -0.401 61.694 62.100 -0.007 0.000 1.159 400 T CB -0.628 68.162 68.868 -0.130 0.000 0.928 400 T HN 0.435 nan 8.240 nan 0.000 0.538 401 P HA 0.206 nan 4.420 nan 0.000 0.269 401 P C -2.651 174.841 177.300 0.320 0.000 1.217 401 P CA -1.368 61.834 63.100 0.169 0.000 0.783 401 P CB -0.446 31.328 31.700 0.124 0.000 0.898 402 P HA 0.142 nan 4.420 nan 0.000 0.272 402 P C -0.465 176.820 177.300 -0.025 0.000 1.230 402 P CA -0.203 63.010 63.100 0.189 0.000 0.788 402 P CB 0.237 31.999 31.700 0.103 0.000 0.949 403 L N 2.726 123.669 121.223 -0.467 0.000 2.289 403 L HA 0.466 4.806 4.340 0.001 0.000 0.285 403 L C -0.777 175.920 176.870 -0.289 0.000 1.049 403 L CA -0.084 54.405 54.840 -0.586 0.000 0.804 403 L CB 0.340 41.646 42.059 -1.256 0.000 1.195 403 L HN 0.375 nan 8.230 nan 0.000 0.428 404 H N 4.094 123.031 119.070 -0.221 0.000 2.966 404 H HA 0.703 5.259 4.556 0.001 0.000 0.347 404 H C -1.318 173.945 175.328 -0.108 0.000 1.048 404 H CA -0.399 55.560 56.048 -0.148 0.000 1.295 404 H CB 1.339 31.041 29.762 -0.100 0.000 1.744 404 H HN 0.598 nan 8.280 nan 0.000 0.513 405 I N 3.187 123.728 120.570 -0.048 0.000 2.686 405 I HA 0.341 4.511 4.170 0.001 0.000 0.295 405 I C -0.681 175.438 176.117 0.003 0.000 1.114 405 I CA -0.646 60.645 61.300 -0.015 0.000 1.038 405 I CB 2.567 40.533 38.000 -0.057 0.000 1.238 405 I HN 0.480 nan 8.210 nan 0.000 0.420 406 T N 6.397 120.964 114.554 0.023 0.000 2.833 406 T HA 0.626 4.976 4.350 0.001 0.000 0.297 406 T C -0.418 174.281 174.700 -0.002 0.000 1.015 406 T CA -0.409 61.700 62.100 0.016 0.000 0.963 406 T CB 0.778 69.666 68.868 0.034 0.000 0.955 406 T HN 0.254 nan 8.240 nan 0.000 0.449 407 L N 1.938 123.154 121.223 -0.012 0.000 2.301 407 L HA 0.592 4.933 4.340 0.001 0.000 0.264 407 L C -0.403 176.456 176.870 -0.017 0.000 1.016 407 L CA -1.310 53.521 54.840 -0.014 0.000 0.821 407 L CB 1.937 43.987 42.059 -0.015 0.000 1.346 407 L HN 0.466 nan 8.230 nan 0.000 0.429 408 D N 0.944 121.334 120.400 -0.017 0.000 2.341 408 D HA 0.247 4.887 4.640 0.001 0.000 0.245 408 D C 0.151 176.438 176.300 -0.022 0.000 1.106 408 D CA -0.088 53.900 54.000 -0.020 0.000 0.905 408 D CB 1.571 42.361 40.800 -0.018 0.000 1.202 408 D HN 0.538 nan 8.370 nan 0.000 0.426 409 A N 2.272 125.075 122.820 -0.028 0.000 2.990 409 A HA 0.346 4.667 4.320 0.001 0.000 0.282 409 A C 0.354 177.925 177.584 -0.023 0.000 1.688 409 A CA -0.073 51.948 52.037 -0.028 0.000 1.391 409 A CB -0.431 18.544 19.000 -0.041 0.000 1.112 409 A HN 0.363 nan 8.150 nan 0.000 0.588 410 T N 0.602 115.146 114.554 -0.017 0.000 2.927 410 T HA 0.341 4.692 4.350 0.001 0.000 0.286 410 T C 1.206 175.900 174.700 -0.011 0.000 1.040 410 T CA -0.350 61.741 62.100 -0.014 0.000 1.010 410 T CB 1.082 69.943 68.868 -0.013 0.000 1.177 410 T HN 0.314 nan 8.240 nan 0.000 0.546 411 I N 1.585 122.148 120.570 -0.010 0.000 2.756 411 I HA 0.004 4.174 4.170 0.001 0.000 0.262 411 I C 1.277 177.390 176.117 -0.007 0.000 1.225 411 I CA 1.196 62.490 61.300 -0.009 0.000 1.472 411 I CB -0.184 37.810 38.000 -0.010 0.000 1.094 411 I HN 0.402 nan 8.210 nan 0.000 0.454 412 N N 0.109 118.804 118.700 -0.007 0.000 2.268 412 N HA 0.209 4.950 4.740 0.001 0.000 0.204 412 N C 1.626 177.132 175.510 -0.006 0.000 1.124 412 N CA 0.726 53.772 53.050 -0.007 0.000 0.838 412 N CB 0.325 38.808 38.487 -0.007 0.000 0.994 412 N HN 0.334 nan 8.380 nan 0.000 0.489 413 A N 0.875 123.692 122.820 -0.005 0.000 1.929 413 A HA 0.086 4.407 4.320 0.001 0.000 0.216 413 A C 2.289 179.871 177.584 -0.003 0.000 1.176 413 A CA 1.550 53.584 52.037 -0.005 0.000 0.628 413 A CB -0.343 18.654 19.000 -0.004 0.000 0.816 413 A HN 0.270 nan 8.150 nan 0.000 0.444 414 A N -0.357 122.464 122.820 0.000 0.000 1.929 414 A HA -0.082 4.239 4.320 0.001 0.000 0.216 414 A C 2.226 179.806 177.584 -0.005 0.000 1.176 414 A CA 1.476 53.513 52.037 0.001 0.000 0.628 414 A CB -0.429 18.574 19.000 0.004 0.000 0.816 414 A HN 0.536 nan 8.150 nan 0.000 0.444 415 R N -0.713 119.783 120.500 -0.006 0.000 2.092 415 R HA -0.094 4.247 4.340 0.001 0.000 0.231 415 R C 2.004 178.301 176.300 -0.005 0.000 1.119 415 R CA 1.895 57.990 56.100 -0.008 0.000 0.970 415 R CB -0.480 29.815 30.300 -0.008 0.000 0.864 415 R HN 0.452 nan 8.270 nan 0.000 0.440 416 T N 0.545 115.096 114.554 -0.005 0.000 2.674 416 T HA -0.095 4.256 4.350 0.001 0.000 0.265 416 T C 1.853 176.550 174.700 -0.005 0.000 1.039 416 T CA 1.536 63.634 62.100 -0.004 0.000 1.150 416 T CB -0.177 68.688 68.868 -0.006 0.000 0.864 416 T HN 0.027 nan 8.240 nan 0.000 0.427 417 V N 1.656 121.565 119.914 -0.009 0.000 2.255 417 V HA -0.229 3.891 4.120 0.001 0.000 0.247 417 V C 2.650 178.741 176.094 -0.006 0.000 1.051 417 V CA 1.744 64.034 62.300 -0.015 0.000 1.018 417 V CB -0.632 31.181 31.823 -0.018 0.000 0.641 417 V HN 0.386 nan 8.190 nan 0.000 0.445 418 R N 0.021 120.519 120.500 -0.003 0.000 2.112 418 R HA -0.269 4.072 4.340 0.001 0.000 0.242 418 R C 2.446 178.755 176.300 0.016 0.000 1.137 418 R CA 1.849 57.951 56.100 0.003 0.000 0.944 418 R CB -0.841 29.455 30.300 -0.006 0.000 0.857 418 R HN 0.569 nan 8.270 nan 0.000 0.435 419 A N 1.103 123.930 122.820 0.012 0.000 1.865 419 A HA -0.257 4.063 4.320 0.001 0.000 0.217 419 A C 2.118 179.724 177.584 0.037 0.000 1.191 419 A CA 1.568 53.617 52.037 0.020 0.000 0.623 419 A CB -0.573 18.435 19.000 0.013 0.000 0.826 419 A HN 0.396 nan 8.150 nan 0.000 0.444 420 Q N -1.391 118.430 119.800 0.034 0.000 2.079 420 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 420 Q C 2.072 178.131 176.000 0.097 0.000 0.974 420 Q CA 1.228 57.062 55.803 0.052 0.000 0.840 420 Q CB -0.289 28.460 28.738 0.017 0.000 0.898 420 Q HN 0.517 nan 8.270 nan 0.000 0.430 421 L N 1.079 122.346 121.223 0.073 0.000 2.079 421 L HA -0.193 4.147 4.340 0.001 0.000 0.210 421 L C 2.206 179.192 176.870 0.193 0.000 1.081 421 L CA 1.717 56.639 54.840 0.136 0.000 0.752 421 L CB -0.390 41.710 42.059 0.069 0.000 0.896 421 L HN 0.080 nan 8.230 nan 0.000 0.433 422 R N -0.689 119.879 120.500 0.113 0.000 2.073 422 R HA -0.155 4.185 4.340 0.001 0.000 0.234 422 R C 2.112 178.468 176.300 0.095 0.000 1.134 422 R CA 1.649 57.802 56.100 0.088 0.000 0.952 422 R CB -0.282 30.047 30.300 0.049 0.000 0.850 422 R HN 0.508 nan 8.270 nan 0.000 0.433 423 E N -0.470 119.791 120.200 0.102 0.000 2.048 423 E HA -0.280 4.070 4.350 0.001 0.000 0.202 423 E C 1.694 178.369 176.600 0.126 0.000 1.021 423 E CA 1.695 58.153 56.400 0.096 0.000 0.825 423 E CB -0.320 29.441 29.700 0.102 0.000 0.756 423 E HN 0.390 nan 8.360 nan 0.000 0.454 424 W N 1.509 122.808 121.300 -0.002 0.000 2.318 424 W HA -0.203 4.458 4.660 0.001 0.000 0.313 424 W C 1.939 178.456 176.519 -0.003 0.000 1.221 424 W CA 1.558 58.902 57.345 -0.002 0.000 1.266 424 W CB -0.392 29.067 29.460 -0.001 0.000 1.150 424 W HN -0.010 nan 8.180 nan 0.000 0.496 425 L N 0.186 121.417 121.223 0.014 0.000 2.217 425 L HA -0.083 4.257 4.340 0.001 0.000 0.211 425 L C 2.649 179.414 176.870 -0.175 0.000 1.107 425 L CA 1.000 55.730 54.840 -0.183 0.000 0.783 425 L CB -1.181 40.886 42.059 0.013 0.000 0.919 425 L HN 0.074 nan 8.230 nan 0.000 0.442 426 A N 0.042 122.809 122.820 -0.089 0.000 1.898 426 A HA -0.211 4.109 4.320 0.001 0.000 0.216 426 A C 2.195 179.706 177.584 -0.121 0.000 1.181 426 A CA 1.565 53.557 52.037 -0.075 0.000 0.620 426 A CB -0.342 18.642 19.000 -0.027 0.000 0.819 426 A HN 0.407 nan 8.150 nan 0.000 0.442 427 E N -0.443 119.663 120.200 -0.157 0.000 2.077 427 E HA -0.152 4.199 4.350 0.001 0.000 0.193 427 E C 1.845 178.293 176.600 -0.252 0.000 0.989 427 E CA 1.051 57.348 56.400 -0.172 0.000 0.800 427 E CB -0.201 29.407 29.700 -0.153 0.000 0.746 427 E HN 0.486 nan 8.360 nan 0.000 0.452 428 I N -0.127 120.186 120.570 -0.427 0.000 2.248 428 I HA -0.165 4.006 4.170 0.001 0.000 0.248 428 I C 1.823 177.787 176.117 -0.254 0.000 1.107 428 I CA 1.812 62.849 61.300 -0.438 0.000 1.373 428 I CB -1.296 36.307 38.000 -0.662 0.000 1.055 428 I HN 0.362 nan 8.210 nan 0.000 0.418 429 G N 0.095 108.776 108.800 -0.198 0.000 2.131 429 G HA2 -0.089 3.872 3.960 0.001 0.000 0.201 429 G HA3 -0.089 3.872 3.960 0.001 0.000 0.201 429 G C 0.471 175.313 174.900 -0.097 0.000 1.000 429 G CA 0.089 45.116 45.100 -0.122 0.000 0.680 429 G HN 0.737 nan 8.290 nan 0.000 0.514 430 A N -0.188 122.567 122.820 -0.107 0.000 2.445 430 A HA 0.561 4.882 4.320 0.001 0.000 0.242 430 A C 0.489 178.049 177.584 -0.041 0.000 1.075 430 A CA 0.718 52.714 52.037 -0.068 0.000 0.777 430 A CB 0.290 19.252 19.000 -0.064 0.000 1.013 430 A HN 0.741 nan 8.150 nan 0.000 0.493 431 D N -0.462 119.911 120.400 -0.046 0.000 2.382 431 D HA 0.169 4.810 4.640 0.001 0.000 0.240 431 D C 1.390 177.641 176.300 -0.082 0.000 1.146 431 D CA 0.595 54.549 54.000 -0.077 0.000 0.897 431 D CB 0.492 41.213 40.800 -0.132 0.000 1.197 431 D HN 0.706 nan 8.370 nan 0.000 0.432 432 H N 0.251 119.320 119.070 -0.001 0.000 2.421 432 H HA -0.051 4.505 4.556 0.001 0.000 0.298 432 H C 1.717 177.047 175.328 0.002 0.000 1.087 432 H CA 1.534 57.581 56.048 -0.002 0.000 1.330 432 H CB -0.256 29.503 29.762 -0.004 0.000 1.388 432 H HN 0.174 nan 8.280 nan 0.000 0.526 433 S N 0.429 115.922 115.700 -0.346 0.000 2.368 433 S HA -0.161 4.310 4.470 0.001 0.000 0.225 433 S C 1.536 176.105 174.600 -0.051 0.000 1.030 433 S CA 1.329 59.450 58.200 -0.131 0.000 0.999 433 S CB -0.204 62.885 63.200 -0.185 0.000 0.844 433 S HN 0.522 nan 8.310 nan 0.000 0.459 434 D N 1.320 121.692 120.400 -0.047 0.000 2.117 434 D HA 0.010 4.651 4.640 0.001 0.000 0.198 434 D C 1.875 178.122 176.300 -0.089 0.000 0.982 434 D CA 0.723 54.710 54.000 -0.022 0.000 0.828 434 D CB -0.348 40.499 40.800 0.078 0.000 0.967 434 D HN 0.343 nan 8.370 nan 0.000 0.464 435 I N 1.275 121.828 120.570 -0.028 0.000 2.163 435 I HA -0.282 3.888 4.170 0.001 0.000 0.243 435 I C 2.497 178.609 176.117 -0.008 0.000 1.085 435 I CA 1.137 62.435 61.300 -0.003 0.000 1.347 435 I CB -0.242 37.776 38.000 0.030 0.000 1.044 435 I HN -0.072 nan 8.210 nan 0.000 0.408 436 A N 0.483 123.310 122.820 0.012 0.000 1.877 436 A HA -0.237 4.084 4.320 0.001 0.000 0.216 436 A C 1.985 179.577 177.584 0.013 0.000 1.186 436 A CA 2.020 54.074 52.037 0.028 0.000 0.620 436 A CB -0.613 18.425 19.000 0.064 0.000 0.822 436 A HN 0.346 nan 8.150 nan 0.000 0.443 437 D N 0.110 120.478 120.400 -0.053 0.000 2.087 437 D HA -0.155 4.485 4.640 0.001 0.000 0.192 437 D C 1.901 178.103 176.300 -0.163 0.000 0.993 437 D CA 1.562 55.485 54.000 -0.128 0.000 0.828 437 D CB -0.403 40.236 40.800 -0.268 0.000 0.968 437 D HN 0.507 nan 8.370 nan 0.000 0.448 438 I N 0.550 120.991 120.570 -0.216 0.000 2.252 438 I HA -0.206 3.965 4.170 0.001 0.000 0.245 438 I C 2.458 178.527 176.117 -0.081 0.000 1.102 438 I CA 0.495 61.696 61.300 -0.166 0.000 1.385 438 I CB -0.082 37.850 38.000 -0.114 0.000 1.064 438 I HN -0.120 nan 8.210 nan 0.000 0.414 439 V N 0.266 120.161 119.914 -0.032 0.000 2.407 439 V HA -0.346 3.775 4.120 0.001 0.000 0.248 439 V C 2.400 178.494 176.094 -0.001 0.000 1.055 439 V CA 2.218 64.512 62.300 -0.010 0.000 1.049 439 V CB -1.018 30.808 31.823 0.005 0.000 0.662 439 V HN 0.521 nan 8.190 nan 0.000 0.455 440 H N 0.160 119.162 119.070 -0.114 0.000 2.290 440 H HA -0.198 4.359 4.556 0.001 0.000 0.298 440 H C 2.291 177.492 175.328 -0.212 0.000 1.087 440 H CA 1.569 57.541 56.048 -0.126 0.000 1.291 440 H CB 0.038 29.738 29.762 -0.104 0.000 1.369 440 H HN 0.415 nan 8.280 nan 0.000 0.492 441 A N 1.076 123.793 122.820 -0.171 0.000 1.865 441 A HA -0.163 4.157 4.320 0.001 0.000 0.217 441 A C 2.515 179.647 177.584 -0.752 0.000 1.191 441 A CA 1.775 53.494 52.037 -0.531 0.000 0.623 441 A CB -0.758 17.932 19.000 -0.516 0.000 0.826 441 A HN 0.516 nan 8.150 nan 0.000 0.444 442 I N -0.837 119.487 120.570 -0.409 0.000 2.315 442 I HA -0.176 3.994 4.170 0.001 0.000 0.248 442 I C 2.797 178.857 176.117 -0.096 0.000 1.117 442 I CA 1.408 62.576 61.300 -0.221 0.000 1.404 442 I CB -0.406 37.562 38.000 -0.054 0.000 1.071 442 I HN 0.428 nan 8.210 nan 0.000 0.419 443 S N 0.578 116.232 115.700 -0.076 0.000 2.370 443 S HA -0.209 4.262 4.470 0.001 0.000 0.226 443 S C 1.963 176.564 174.600 0.002 0.000 1.033 443 S CA 1.498 59.684 58.200 -0.023 0.000 1.011 443 S CB -0.137 63.047 63.200 -0.026 0.000 0.852 443 S HN 0.345 nan 8.310 nan 0.000 0.457 444 E N 0.202 120.382 120.200 -0.033 0.000 2.107 444 E HA -0.027 4.324 4.350 0.001 0.000 0.191 444 E C 1.776 178.464 176.600 0.148 0.000 0.982 444 E CA 0.671 57.092 56.400 0.034 0.000 0.809 444 E CB -0.385 29.331 29.700 0.027 0.000 0.756 444 E HN 0.556 nan 8.360 nan 0.000 0.459 445 F N 0.590 120.564 119.950 0.040 0.000 2.134 445 F HA -0.153 4.375 4.527 0.001 0.000 0.299 445 F C 2.487 178.300 175.800 0.021 0.000 1.097 445 F CA 0.453 58.468 58.000 0.025 0.000 1.264 445 F CB -1.252 37.748 39.000 0.000 0.000 1.001 445 F HN -0.144 nan 8.300 nan 0.000 0.479 446 V N -0.009 120.030 119.914 0.208 0.000 2.307 446 V HA -0.214 3.907 4.120 0.001 0.000 0.245 446 V C 2.358 178.506 176.094 0.090 0.000 1.045 446 V CA 1.757 64.123 62.300 0.109 0.000 1.024 446 V CB -0.537 31.321 31.823 0.059 0.000 0.651 446 V HN 0.238 nan 8.190 nan 0.000 0.449 447 E N 0.448 120.701 120.200 0.088 0.000 2.085 447 E HA -0.216 4.135 4.350 0.001 0.000 0.194 447 E C 2.088 178.751 176.600 0.106 0.000 0.994 447 E CA 1.309 57.753 56.400 0.074 0.000 0.801 447 E CB -0.458 29.279 29.700 0.063 0.000 0.743 447 E HN 0.578 nan 8.360 nan 0.000 0.453 448 N N 0.992 119.791 118.700 0.165 0.000 2.166 448 N HA -0.121 4.620 4.740 0.001 0.000 0.186 448 N C 1.777 177.405 175.510 0.196 0.000 1.019 448 N CA 1.310 54.499 53.050 0.232 0.000 0.856 448 N CB -0.378 38.261 38.487 0.254 0.000 0.993 448 N HN 0.152 nan 8.380 nan 0.000 0.426 449 A N 0.704 123.602 122.820 0.130 0.000 1.877 449 A HA -0.083 4.238 4.320 0.001 0.000 0.216 449 A C 2.529 180.137 177.584 0.041 0.000 1.186 449 A CA 1.363 53.443 52.037 0.071 0.000 0.620 449 A CB -0.794 18.227 19.000 0.036 0.000 0.822 449 A HN 0.104 nan 8.150 nan 0.000 0.443 450 V N 0.761 120.697 119.914 0.036 0.000 2.307 450 V HA -0.259 3.861 4.120 0.001 0.000 0.245 450 V C 2.586 178.678 176.094 -0.003 0.000 1.045 450 V CA 2.359 64.663 62.300 0.006 0.000 1.024 450 V CB -0.769 31.057 31.823 0.005 0.000 0.651 450 V HN 0.924 nan 8.190 nan 0.000 0.449 451 E N -1.398 118.802 120.200 0.000 0.000 2.299 451 E HA -0.168 4.183 4.350 0.001 0.000 0.193 451 E C 1.740 178.263 176.600 -0.129 0.000 0.998 451 E CA 0.956 57.306 56.400 -0.082 0.000 0.851 451 E CB -0.097 29.525 29.700 -0.130 0.000 0.795 451 E HN 0.671 nan 8.360 nan 0.000 0.492 452 H N -0.723 118.384 119.070 0.060 0.000 2.893 452 H HA 0.266 4.822 4.556 0.000 0.000 0.270 452 H C 0.575 175.967 175.328 0.106 0.000 1.095 452 H CA 0.671 56.780 56.048 0.102 0.000 1.186 452 H CB 1.716 31.555 29.762 0.128 0.000 1.562 452 H HN 0.389 nan 8.280 nan 0.000 0.536 453 G N 1.423 110.286 108.800 0.105 0.000 2.145 453 G HA2 -0.285 3.675 3.960 0.001 0.000 0.176 453 G HA3 -0.285 3.675 3.960 0.001 0.000 0.176 453 G C 0.490 175.354 174.900 -0.060 0.000 1.013 453 G CA 0.224 45.323 45.100 -0.001 0.000 0.689 453 G HN 0.580 nan 8.290 nan 0.000 0.506 454 Y N -0.763 119.410 120.300 -0.210 0.000 2.466 454 Y HA 0.740 5.291 4.550 0.002 0.000 0.272 454 Y C 1.242 176.980 175.900 -0.270 0.000 1.169 454 Y CA -0.079 57.808 58.100 -0.354 0.000 1.285 454 Y CB 0.042 38.010 38.460 -0.819 0.000 1.078 454 Y HN 0.739 nan 8.280 nan 0.000 0.523 455 A N 1.281 123.909 122.820 -0.320 0.000 2.331 455 A HA 0.363 4.683 4.320 0.001 0.000 0.283 455 A C 1.192 178.712 177.584 -0.106 0.000 1.142 455 A CA 0.108 52.023 52.037 -0.203 0.000 0.812 455 A CB 0.219 19.077 19.000 -0.237 0.000 1.074 455 A HN 0.518 nan 8.150 nan 0.000 0.497 456 T N -0.962 113.553 114.554 -0.065 0.000 3.107 456 T HA 0.066 4.417 4.350 0.001 0.000 0.249 456 T C 0.082 174.758 174.700 -0.041 0.000 1.096 456 T CA 0.496 62.571 62.100 -0.042 0.000 1.012 456 T CB -0.192 68.662 68.868 -0.023 0.000 0.977 456 T HN 0.540 nan 8.240 nan 0.000 0.527 457 D N 2.028 122.397 120.400 -0.052 0.000 2.396 457 D HA 0.231 4.872 4.640 0.001 0.000 0.225 457 D C 1.237 177.503 176.300 -0.056 0.000 1.121 457 D CA -0.575 53.397 54.000 -0.046 0.000 0.853 457 D CB 1.690 42.463 40.800 -0.045 0.000 1.043 457 D HN 0.175 nan 8.370 nan 0.000 0.500 458 V N 1.662 121.549 119.914 -0.045 0.000 3.650 458 V HA 0.206 4.327 4.120 0.001 0.000 0.271 458 V C 0.983 177.055 176.094 -0.038 0.000 1.281 458 V CA -0.340 61.932 62.300 -0.046 0.000 1.120 458 V CB -0.162 31.639 31.823 -0.037 0.000 0.856 458 V HN 0.410 nan 8.190 nan 0.000 0.443 459 S N 2.225 117.905 115.700 -0.033 0.000 2.481 459 S HA 0.225 4.695 4.470 0.001 0.000 0.282 459 S C 0.752 175.335 174.600 -0.028 0.000 1.243 459 S CA -0.185 57.999 58.200 -0.026 0.000 1.078 459 S CB -0.450 62.736 63.200 -0.022 0.000 0.916 459 S HN 0.612 nan 8.310 nan 0.000 0.495 460 K N 2.677 123.063 120.400 -0.023 0.000 3.016 460 K HA -0.170 4.150 4.320 0.001 0.000 0.262 460 K C 0.860 177.443 176.600 -0.029 0.000 1.043 460 K CA 0.948 57.222 56.287 -0.021 0.000 0.761 460 K CB -2.298 30.192 32.500 -0.016 0.000 1.230 460 K HN 0.796 nan 8.250 nan 0.000 0.485 461 G N -0.205 108.572 108.800 -0.038 0.000 2.813 461 G HA2 0.180 4.141 3.960 0.001 0.000 0.209 461 G HA3 0.180 4.141 3.960 0.001 0.000 0.209 461 G C 0.558 175.428 174.900 -0.051 0.000 1.150 461 G CA -0.030 45.038 45.100 -0.053 0.000 0.785 461 G HN 0.332 nan 8.290 nan 0.000 0.535 462 I N 1.063 121.610 120.570 -0.037 0.000 2.466 462 I HA 0.345 4.515 4.170 0.001 0.000 0.289 462 I C -1.088 175.008 176.117 -0.034 0.000 1.026 462 I CA -0.886 60.392 61.300 -0.036 0.000 1.078 462 I CB 2.563 40.547 38.000 -0.027 0.000 1.249 462 I HN -0.318 nan 8.210 nan 0.000 0.429 463 V N 6.832 126.719 119.914 -0.045 0.000 2.448 463 V HA 0.504 4.625 4.120 0.001 0.000 0.295 463 V C -0.173 175.845 176.094 -0.126 0.000 1.025 463 V CA -0.674 61.592 62.300 -0.058 0.000 0.859 463 V CB 2.177 33.990 31.823 -0.016 0.000 0.988 463 V HN 0.427 nan 8.190 nan 0.000 0.431 464 V N 3.241 123.032 119.914 -0.205 0.000 2.604 464 V HA 0.949 5.070 4.120 0.001 0.000 0.305 464 V C 0.067 175.854 176.094 -0.513 0.000 1.043 464 V CA -0.454 61.692 62.300 -0.256 0.000 0.888 464 V CB 1.823 33.546 31.823 -0.167 0.000 0.995 464 V HN 1.069 nan 8.190 nan 0.000 0.429 465 A N 3.237 125.775 122.820 -0.470 0.000 2.486 465 A HA 1.026 5.347 4.320 0.001 0.000 0.300 465 A C -0.646 176.735 177.584 -0.339 0.000 1.048 465 A CA -0.173 51.528 52.037 -0.560 0.000 0.696 465 A CB 1.984 20.671 19.000 -0.522 0.000 1.278 465 A HN 1.792 nan 8.150 nan 0.000 0.405 466 A N 0.524 123.106 122.820 -0.396 0.000 2.517 466 A HA 0.955 5.276 4.320 0.001 0.000 0.297 466 A C -0.589 176.787 177.584 -0.347 0.000 1.050 466 A CA 0.164 51.968 52.037 -0.388 0.000 0.694 466 A CB 1.210 19.846 19.000 -0.606 0.000 1.277 466 A HN 2.624 nan 8.150 nan 0.000 0.400 467 A N 0.998 123.836 122.820 0.030 0.000 2.549 467 A HA 0.731 5.051 4.320 0.001 0.000 0.297 467 A C -1.646 176.134 177.584 0.326 0.000 1.061 467 A CA -0.456 51.735 52.037 0.257 0.000 0.690 467 A CB 1.314 20.394 19.000 0.134 0.000 1.287 467 A HN 1.902 nan 8.150 nan 0.000 0.402 468 L N 1.936 123.352 121.223 0.322 0.000 2.282 468 L HA 0.797 5.138 4.340 0.001 0.000 0.288 468 L C 0.402 177.312 176.870 0.066 0.000 1.033 468 L CA 0.197 55.124 54.840 0.146 0.000 0.807 468 L CB 1.130 43.206 42.059 0.029 0.000 1.209 468 L HN 1.055 nan 8.230 nan 0.000 0.423 469 A N 3.167 126.015 122.820 0.048 0.000 2.256 469 A HA 0.611 4.931 4.320 0.001 0.000 0.318 469 A C 0.995 178.573 177.584 -0.009 0.000 1.103 469 A CA -0.075 51.978 52.037 0.026 0.000 0.860 469 A CB 0.680 19.709 19.000 0.050 0.000 1.182 469 A HN 0.934 nan 8.150 nan 0.000 0.501 470 G N -0.457 108.347 108.800 0.005 0.000 2.956 470 G HA2 0.063 4.024 3.960 0.001 0.000 0.207 470 G HA3 0.063 4.024 3.960 0.001 0.000 0.207 470 G C 0.311 175.305 174.900 0.156 0.000 1.162 470 G CA 0.986 46.108 45.100 0.036 0.000 0.796 470 G HN 0.802 nan 8.290 nan 0.000 0.527 471 D N -0.965 119.492 120.400 0.095 0.000 2.340 471 D HA 0.173 4.813 4.640 0.001 0.000 0.217 471 D C 1.593 177.928 176.300 0.057 0.000 1.081 471 D CA 0.133 54.185 54.000 0.086 0.000 0.842 471 D CB -0.410 40.430 40.800 0.066 0.000 0.934 471 D HN 0.299 nan 8.370 nan 0.000 0.511 472 G N 0.318 109.141 108.800 0.040 0.000 2.148 472 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 472 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 472 G C -0.150 174.760 174.900 0.017 0.000 0.981 472 G CA -0.137 44.973 45.100 0.018 0.000 0.670 472 G HN 0.419 nan 8.290 nan 0.000 0.528 473 N N -0.220 118.500 118.700 0.033 0.000 2.430 473 N HA 0.515 5.255 4.740 0.001 0.000 0.292 473 N C 0.054 175.616 175.510 0.088 0.000 1.051 473 N CA -0.321 52.759 53.050 0.050 0.000 0.917 473 N CB 2.159 40.673 38.487 0.045 0.000 1.164 473 N HN 0.035 nan 8.380 nan 0.000 0.484 474 V N 2.658 122.651 119.914 0.131 0.000 2.509 474 V HA 0.352 4.472 4.120 0.001 0.000 0.284 474 V C 0.498 176.683 176.094 0.153 0.000 1.047 474 V CA -0.321 62.090 62.300 0.184 0.000 0.952 474 V CB 0.855 32.825 31.823 0.245 0.000 0.988 474 V HN 0.472 nan 8.190 nan 0.000 0.469 475 R N 2.671 123.249 120.500 0.130 0.000 2.534 475 R HA 0.814 5.155 4.340 0.001 0.000 0.301 475 R C -0.744 175.591 176.300 0.057 0.000 0.961 475 R CA -0.316 55.837 56.100 0.088 0.000 0.871 475 R CB 2.096 32.435 30.300 0.066 0.000 1.170 475 R HN 0.850 nan 8.270 nan 0.000 0.446 476 A N 1.276 124.127 122.820 0.051 0.000 2.498 476 A HA 0.760 5.080 4.320 0.001 0.000 0.298 476 A C -1.125 176.468 177.584 0.015 0.000 1.075 476 A CA -0.732 51.310 52.037 0.009 0.000 0.714 476 A CB 1.897 20.913 19.000 0.026 0.000 1.299 476 A HN 0.685 nan 8.150 nan 0.000 0.407 477 S N -0.344 115.332 115.700 -0.039 0.000 2.540 477 S HA 0.714 5.184 4.470 0.001 0.000 0.275 477 S C -1.256 173.300 174.600 -0.073 0.000 1.123 477 S CA -0.668 57.497 58.200 -0.057 0.000 0.907 477 S CB 1.469 64.622 63.200 -0.079 0.000 1.081 477 S HN 1.121 nan 8.310 nan 0.000 0.476 478 V N 3.190 123.054 119.914 -0.083 0.000 2.349 478 V HA 0.472 4.592 4.120 0.001 0.000 0.284 478 V C -0.706 175.319 176.094 -0.116 0.000 1.014 478 V CA -0.478 61.783 62.300 -0.066 0.000 0.826 478 V CB 0.823 32.670 31.823 0.041 0.000 1.009 478 V HN 0.895 nan 8.190 nan 0.000 0.431 479 I N 5.122 125.637 120.570 -0.091 0.000 2.378 479 I HA 0.560 4.731 4.170 0.001 0.000 0.291 479 I C -0.317 175.759 176.117 -0.068 0.000 0.992 479 I CA -0.286 60.964 61.300 -0.084 0.000 1.154 479 I CB 1.900 39.861 38.000 -0.064 0.000 1.315 479 I HN 0.802 nan 8.210 nan 0.000 0.448 480 D N 4.222 124.578 120.400 -0.073 0.000 2.614 480 D HA 0.380 5.021 4.640 0.001 0.000 0.264 480 D C 0.044 176.281 176.300 -0.106 0.000 1.092 480 D CA -0.914 53.038 54.000 -0.080 0.000 1.071 480 D CB 1.140 41.897 40.800 -0.073 0.000 1.443 480 D HN 0.247 nan 8.370 nan 0.000 0.528 481 R N -0.088 120.321 120.500 -0.152 0.000 2.404 481 R HA 0.407 4.748 4.340 0.001 0.000 0.236 481 R C 0.036 176.117 176.300 -0.365 0.000 1.044 481 R CA 0.335 56.313 56.100 -0.202 0.000 1.133 481 R CB -0.338 29.850 30.300 -0.188 0.000 1.142 481 R HN 0.664 nan 8.270 nan 0.000 0.512 482 G N 1.756 110.354 108.800 -0.337 0.000 3.067 482 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 482 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 482 G C -0.990 173.512 174.900 -0.664 0.000 1.119 482 G CA -0.930 43.926 45.100 -0.406 0.000 0.790 482 G HN 0.294 nan 8.290 nan 0.000 0.605 483 Q N 1.564 121.366 119.800 0.004 0.000 2.375 483 Q HA 0.667 5.008 4.340 0.001 0.000 0.271 483 Q C -0.022 176.309 176.000 0.552 0.000 1.074 483 Q CA -1.324 54.630 55.803 0.251 0.000 0.808 483 Q CB 2.049 30.901 28.738 0.191 0.000 1.327 483 Q HN 0.665 nan 8.270 nan 0.000 0.441 498 L N 1.283 122.576 121.223 0.116 0.000 1.937 498 L HA 0.043 4.384 4.340 0.001 0.000 0.213 498 L C 3.306 180.215 176.870 0.066 0.000 1.077 498 L CA 1.997 56.889 54.840 0.087 0.000 0.758 498 L CB -0.472 41.618 42.059 0.052 0.000 0.888 498 L HN 0.258 nan 8.230 nan 0.000 0.433 499 A N -0.764 122.084 122.820 0.046 0.000 1.986 499 A HA -0.282 4.039 4.320 0.001 0.000 0.220 499 A C 2.265 179.856 177.584 0.012 0.000 1.171 499 A CA 1.977 54.031 52.037 0.029 0.000 0.640 499 A CB -0.628 18.387 19.000 0.027 0.000 0.811 499 A HN 0.490 nan 8.150 nan 0.000 0.451 500 M N -0.112 119.496 119.600 0.012 0.000 2.066 500 M HA -0.164 4.317 4.480 0.001 0.000 0.259 500 M C 2.304 178.549 176.300 -0.091 0.000 1.074 500 M CA 2.302 57.579 55.300 -0.038 0.000 1.114 500 M CB -0.804 31.787 32.600 -0.015 0.000 1.306 500 M HN 0.413 nan 8.290 nan 0.000 0.411 501 A N -0.386 122.410 122.820 -0.038 0.000 1.897 501 A HA -0.134 4.187 4.320 0.001 0.000 0.215 501 A C 1.866 179.445 177.584 -0.008 0.000 1.181 501 A CA 1.513 53.515 52.037 -0.058 0.000 0.620 501 A CB -0.750 18.296 19.000 0.076 0.000 0.821 501 A HN 0.689 nan 8.150 nan 0.000 0.443 502 E N -0.248 119.970 120.200 0.029 0.000 2.209 502 E HA -0.131 4.219 4.350 0.001 0.000 0.196 502 E C 1.954 178.563 176.600 0.015 0.000 0.993 502 E CA 0.895 57.314 56.400 0.032 0.000 0.819 502 E CB -0.194 29.527 29.700 0.035 0.000 0.745 502 E HN 0.621 nan 8.360 nan 0.000 0.477 503 A N -0.055 122.759 122.820 -0.009 0.000 2.208 503 A HA 0.032 4.353 4.320 0.001 0.000 0.209 503 A C 1.800 179.366 177.584 -0.030 0.000 1.161 503 A CA 0.486 52.514 52.037 -0.015 0.000 0.782 503 A CB 0.051 19.038 19.000 -0.022 0.000 0.816 503 A HN 0.126 nan 8.150 nan 0.000 0.477 504 L N -1.868 119.321 121.223 -0.057 0.000 2.500 504 L HA 0.249 4.589 4.340 0.001 0.000 0.219 504 L C 0.036 176.913 176.870 0.011 0.000 1.057 504 L CA 0.197 54.990 54.840 -0.078 0.000 0.854 504 L CB 0.556 42.484 42.059 -0.219 0.000 1.078 504 L HN 0.102 nan 8.230 nan 0.000 0.480 505 V N -1.503 118.451 119.914 0.068 0.000 3.040 505 V HA 0.209 4.330 4.120 0.001 0.000 0.312 505 V C 0.962 177.173 176.094 0.195 0.000 1.115 505 V CA -0.268 62.191 62.300 0.265 0.000 0.998 505 V CB 2.243 34.158 31.823 0.154 0.000 1.042 505 V HN 0.002 nan 8.190 nan 0.000 0.433 506 S N 1.639 117.449 115.700 0.183 0.000 2.380 506 S HA -0.133 4.338 4.470 0.001 0.000 0.229 506 S C 0.255 174.886 174.600 0.053 0.000 1.043 506 S CA 1.612 59.834 58.200 0.037 0.000 1.038 506 S CB -0.229 62.940 63.200 -0.051 0.000 0.872 506 S HN 0.834 nan 8.310 nan 0.000 0.456 507 E N -1.042 119.205 120.200 0.079 0.000 2.354 507 E HA 0.686 5.036 4.350 0.001 0.000 0.283 507 E C -1.247 175.406 176.600 0.088 0.000 0.938 507 E CA -0.701 55.738 56.400 0.066 0.000 0.777 507 E CB 1.991 31.720 29.700 0.048 0.000 1.222 507 E HN 0.162 nan 8.360 nan 0.000 0.423 508 A N 2.364 125.234 122.820 0.084 0.000 2.498 508 A HA 0.908 5.229 4.320 0.001 0.000 0.298 508 A C -1.002 176.617 177.584 0.059 0.000 1.075 508 A CA -0.718 51.389 52.037 0.116 0.000 0.714 508 A CB 1.781 20.891 19.000 0.182 0.000 1.299 508 A HN 0.576 nan 8.150 nan 0.000 0.407 509 R N -0.138 120.372 120.500 0.017 0.000 2.643 509 R HA 0.635 4.976 4.340 0.001 0.000 0.269 509 R C -1.967 174.245 176.300 -0.146 0.000 1.037 509 R CA -0.606 55.465 56.100 -0.048 0.000 0.894 509 R CB 1.988 32.260 30.300 -0.046 0.000 1.238 509 R HN 0.538 nan 8.270 nan 0.000 0.459 510 I N 2.288 122.757 120.570 -0.170 0.000 2.498 510 I HA 0.465 4.635 4.170 0.001 0.000 0.290 510 I C -0.717 175.212 176.117 -0.314 0.000 1.032 510 I CA -0.432 60.693 61.300 -0.292 0.000 1.073 510 I CB 2.018 39.846 38.000 -0.287 0.000 1.251 510 I HN 0.507 nan 8.210 nan 0.000 0.426 511 M N 5.085 124.465 119.600 -0.368 0.000 2.464 511 M HA 0.526 5.007 4.480 0.001 0.000 0.308 511 M C -1.114 174.959 176.300 -0.378 0.000 1.127 511 M CA -0.490 54.636 55.300 -0.291 0.000 0.913 511 M CB 2.132 34.642 32.600 -0.149 0.000 1.689 511 M HN 0.381 nan 8.290 nan 0.000 0.445 512 H N 0.383 119.453 119.070 0.001 0.000 2.637 512 H HA 0.835 5.392 4.556 0.002 0.000 0.363 512 H C -0.523 174.828 175.328 0.038 0.000 1.131 512 H CA -0.843 55.224 56.048 0.030 0.000 1.183 512 H CB 2.043 31.841 29.762 0.061 0.000 1.637 512 H HN 0.867 nan 8.280 nan 0.000 0.531 513 G N -0.181 108.729 108.800 0.184 0.000 2.727 513 G HA2 0.537 4.498 3.960 0.001 0.000 0.289 513 G HA3 0.537 4.498 3.960 0.001 0.000 0.289 513 G C -1.005 173.983 174.900 0.146 0.000 1.418 513 G CA -0.423 44.753 45.100 0.126 0.000 0.818 513 G HN 0.697 nan 8.290 nan 0.000 0.486 514 A N -1.025 121.867 122.820 0.120 0.000 2.498 514 A HA 0.530 4.851 4.320 0.001 0.000 0.239 514 A C 1.624 179.271 177.584 0.104 0.000 1.068 514 A CA 1.333 53.452 52.037 0.135 0.000 0.766 514 A CB -0.305 18.755 19.000 0.101 0.000 1.003 514 A HN 2.700 nan 8.150 nan 0.000 0.497 515 G N 0.821 109.691 108.800 0.115 0.000 2.187 515 G HA2 0.220 4.180 3.960 0.001 0.000 0.261 515 G HA3 0.220 4.180 3.960 0.001 0.000 0.261 515 G C 0.893 175.768 174.900 -0.041 0.000 1.000 515 G CA 0.911 46.017 45.100 0.009 0.000 0.718 515 G HN 2.617 nan 8.290 nan 0.000 0.519 516 G N -2.597 106.204 108.800 0.002 0.000 2.556 516 G HA2 0.687 4.647 3.960 0.001 0.000 0.294 516 G HA3 0.687 4.647 3.960 0.001 0.000 0.294 516 G C -1.003 173.930 174.900 0.055 0.000 1.516 516 G CA 0.432 45.522 45.100 -0.017 0.000 0.824 516 G HN 0.823 nan 8.290 nan 0.000 0.535 517 T N 0.871 115.435 114.554 0.017 0.000 2.886 517 T HA 0.714 5.064 4.350 0.001 0.000 0.292 517 T C -0.536 174.109 174.700 -0.091 0.000 1.012 517 T CA -0.362 61.747 62.100 0.015 0.000 0.982 517 T CB 1.875 70.795 68.868 0.088 0.000 1.018 517 T HN 0.536 nan 8.240 nan 0.000 0.451 518 T N 2.516 116.974 114.554 -0.159 0.000 2.792 518 T HA 0.713 5.064 4.350 0.001 0.000 0.280 518 T C -0.489 174.024 174.700 -0.312 0.000 0.990 518 T CA -0.608 61.375 62.100 -0.195 0.000 0.960 518 T CB 1.331 70.112 68.868 -0.144 0.000 0.939 518 T HN 0.749 nan 8.240 nan 0.000 0.439 519 A N 2.991 125.552 122.820 -0.433 0.000 2.318 519 A HA 0.823 5.144 4.320 0.001 0.000 0.317 519 A C 0.357 177.598 177.584 -0.572 0.000 1.159 519 A CA -0.777 50.796 52.037 -0.774 0.000 0.799 519 A CB 0.691 18.715 19.000 -1.626 0.000 1.194 519 A HN 0.836 nan 8.150 nan 0.000 0.479 520 T N -0.299 114.060 114.554 -0.326 0.000 2.924 520 T HA 0.777 5.127 4.350 0.001 0.000 0.291 520 T C -0.667 174.109 174.700 0.126 0.000 1.045 520 T CA -0.648 61.417 62.100 -0.059 0.000 1.015 520 T CB 1.220 70.059 68.868 -0.047 0.000 1.103 520 T HN 1.591 nan 8.240 nan 0.000 0.496 521 L N -1.526 119.797 121.223 0.168 0.000 2.434 521 L HA 0.910 5.250 4.340 0.001 0.000 0.260 521 L C -0.879 176.066 176.870 0.125 0.000 0.983 521 L CA -0.836 54.109 54.840 0.174 0.000 0.820 521 L CB 1.729 43.914 42.059 0.210 0.000 1.361 521 L HN 0.748 nan 8.230 nan 0.000 0.410 522 T N 0.839 115.465 114.554 0.119 0.000 2.840 522 T HA 0.537 4.888 4.350 0.001 0.000 0.287 522 T C -1.395 173.395 174.700 0.149 0.000 0.991 522 T CA -0.179 61.988 62.100 0.112 0.000 0.964 522 T CB 0.504 69.415 68.868 0.072 0.000 0.954 522 T HN 0.854 nan 8.240 nan 0.000 0.438 523 H N 1.748 120.845 119.070 0.046 0.000 2.658 523 H HA 0.509 5.066 4.556 0.001 0.000 0.337 523 H C -0.143 175.203 175.328 0.029 0.000 1.009 523 H CA -0.783 55.285 56.048 0.033 0.000 1.231 523 H CB 0.932 30.713 29.762 0.032 0.000 1.508 523 H HN 0.452 nan 8.280 nan 0.000 0.517 524 R N 5.366 125.672 120.500 -0.324 0.000 2.401 524 R HA 0.206 4.546 4.340 0.001 0.000 0.299 524 R C -0.652 175.515 176.300 -0.222 0.000 1.064 524 R CA -0.276 55.698 56.100 -0.211 0.000 1.000 524 R CB 0.241 30.431 30.300 -0.184 0.000 0.973 524 R HN 0.604 nan 8.270 nan 0.000 0.438 525 L N 3.672 124.868 121.223 -0.044 0.000 2.395 525 L HA 0.336 4.676 4.340 0.001 0.000 0.269 525 L C 0.100 176.946 176.870 -0.040 0.000 1.133 525 L CA -0.260 54.583 54.840 0.005 0.000 0.812 525 L CB 1.504 43.575 42.059 0.020 0.000 1.125 525 L HN 0.833 nan 8.230 nan 0.000 0.452 526 S N 2.352 118.032 115.700 -0.033 0.000 2.556 526 S HA 0.698 5.169 4.470 0.001 0.000 0.271 526 S C -0.923 173.655 174.600 -0.036 0.000 1.135 526 S CA -1.167 57.006 58.200 -0.046 0.000 0.858 526 S CB 2.316 65.473 63.200 -0.071 0.000 1.114 526 S HN 0.612 nan 8.310 nan 0.000 0.468 527 R N 1.199 121.683 120.500 -0.027 0.000 2.599 527 R HA 0.616 4.957 4.340 0.001 0.000 0.295 527 R C -2.933 173.369 176.300 0.003 0.000 0.963 527 R CA -2.289 53.799 56.100 -0.020 0.000 0.883 527 R CB 1.883 32.173 30.300 -0.017 0.000 1.171 527 R HN 0.473 nan 8.270 nan 0.000 0.450 528 P HA 0.038 nan 4.420 nan 0.000 0.271 528 P C -0.670 176.679 177.300 0.081 0.000 1.218 528 P CA -0.202 62.929 63.100 0.052 0.000 0.780 528 P CB 0.765 32.493 31.700 0.047 0.000 0.901 529 A N 2.895 125.806 122.820 0.153 0.000 2.386 529 A HA 0.299 4.619 4.320 0.001 0.000 0.248 529 A C 0.476 178.174 177.584 0.189 0.000 1.082 529 A CA -0.245 51.898 52.037 0.177 0.000 0.789 529 A CB -0.129 19.083 19.000 0.354 0.000 1.025 529 A HN 0.511 nan 8.150 nan 0.000 0.490 530 R N 1.061 121.639 120.500 0.130 0.000 2.202 530 R HA 0.390 4.731 4.340 0.001 0.000 0.334 530 R C -1.344 174.976 176.300 0.035 0.000 1.036 530 R CA -0.200 55.946 56.100 0.077 0.000 0.878 530 R CB 0.014 30.321 30.300 0.011 0.000 1.067 530 R HN 0.508 nan 8.270 nan 0.000 0.457 531 F N 6.453 126.265 119.950 -0.230 0.000 2.361 531 F HA 0.428 4.956 4.527 0.001 0.000 0.364 531 F C -1.050 174.566 175.800 -0.306 0.000 1.120 531 F CA -1.068 56.602 58.000 -0.549 0.000 1.102 531 F CB 0.791 39.512 39.000 -0.465 0.000 1.183 531 F HN 0.247 nan 8.300 nan 0.000 0.476 532 V N 4.196 123.789 119.914 -0.536 0.000 2.630 532 V HA 0.600 4.720 4.120 0.001 0.000 0.305 532 V C -0.199 175.526 176.094 -0.615 0.000 1.046 532 V CA -0.672 61.334 62.300 -0.489 0.000 0.934 532 V CB 1.916 33.558 31.823 -0.302 0.000 1.003 532 V HN 0.800 nan 8.190 nan 0.000 0.451 533 T N -0.888 113.412 114.554 -0.423 0.000 3.089 533 T HA 0.553 4.904 4.350 0.001 0.000 0.340 533 T C -1.170 173.465 174.700 -0.108 0.000 1.008 533 T CA -0.620 61.341 62.100 -0.232 0.000 1.096 533 T CB 0.685 69.419 68.868 -0.222 0.000 1.024 533 T HN 0.580 nan 8.240 nan 0.000 0.477 534 D N 2.835 123.199 120.400 -0.059 0.000 2.964 534 D HA 0.413 5.054 4.640 0.001 0.000 0.234 534 D C -0.344 176.018 176.300 0.104 0.000 1.223 534 D CA 0.024 54.016 54.000 -0.014 0.000 0.889 534 D CB 2.143 42.899 40.800 -0.074 0.000 1.609 534 D HN 0.892 nan 8.370 nan 0.000 0.523 535 T N 0.539 115.160 114.554 0.111 0.000 3.730 535 T HA -0.224 4.126 4.350 0.001 0.000 0.391 535 T C 0.608 175.445 174.700 0.228 0.000 0.763 535 T CA 0.996 63.181 62.100 0.141 0.000 2.052 535 T CB -2.175 66.757 68.868 0.106 0.000 1.751 535 T HN 1.036 nan 8.240 nan 0.000 0.772 536 M N 0.000 119.672 119.600 0.120 0.000 2.572 536 M HA 0.000 4.481 4.480 0.001 0.000 0.227 536 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 536 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 536 M HN 0.000 nan 8.290 nan 0.000 0.411