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 3hvd_1_C DATA FIRST_RESID 175 DATA SEQUENCE VPDRDNDGIP DSLEVEGYTV DVKNKRTFLS PWISNIHEKK GLTKYKSSPE DATA SEQUENCE KWSTASDPYS DFEKVTGRID KNVSPEARHP LVAAYPIVHV DMENIILSKN DATA SEQUENCE XXXXXXXXXX XXRTISKNTS TSRTHTSXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSNSSTVAI DHSLXXXXXX TWAETMGLNT ADTARLNANI RYVNTGTAPI DATA SEQUENCE YNVLPTTSLV LGKNQTLATI KAKENQLSQI LAPNNYYPSK NLAPIALNAQ DATA SEQUENCE DDFSSTPITM NYNQFLELEK TKQLRLDTDQ VYGNIATYNF ENGRVRVDTG DATA SEQUENCE SNWSEVLPQI QETTARIIFN GKDLNLVERR IAAVNPSDPL ETTKPDMTLK DATA SEQUENCE EALKIAFGFN EPNGNLQYQG KDITEFDFNF DQQTSQNIKN QLAELNATNI DATA SEQUENCE YTVLDKIKLN AKMNILIRDK RFHYDRNNIA VGADESVVKE AHREVINSST DATA SEQUENCE EGLLLNIDKD IRKILSGYIV EIEDTEGLKE VINDRYDMLN ISSLRQDGKT DATA SEQUENCE FIDFKKYNDK LPLYISNPNY KVNVYAVTKE NTIINPSENG DTSTNGIKRI DATA SEQUENCE LIFSKKGYEI 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.089 176.094 -0.008 0.000 1.182 175 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 175 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 176 P HA 0.696 nan 4.420 nan 0.000 0.274 176 P C -0.868 176.425 177.300 -0.011 0.000 1.237 176 P CA -0.103 62.994 63.100 -0.005 0.000 0.793 176 P CB 0.591 32.292 31.700 0.001 0.000 0.977 177 D N -0.008 120.386 120.400 -0.010 0.000 3.443 177 D HA 0.040 4.680 4.640 0.000 0.000 0.243 177 D C 0.745 177.047 176.300 0.002 0.000 1.446 177 D CA -0.296 53.696 54.000 -0.013 0.000 0.880 177 D CB 0.127 40.908 40.800 -0.031 0.000 1.470 177 D HN 0.170 nan 8.370 nan 0.000 0.658 178 R N 0.188 120.694 120.500 0.011 0.000 2.073 178 R HA -0.096 4.244 4.340 0.000 0.000 0.234 178 R C 1.124 177.447 176.300 0.038 0.000 1.134 178 R CA 1.959 58.071 56.100 0.019 0.000 0.952 178 R CB -0.211 30.101 30.300 0.019 0.000 0.850 178 R HN 0.278 nan 8.270 nan 0.000 0.433 179 D N -0.405 120.030 120.400 0.059 0.000 2.348 179 D HA -0.140 4.500 4.640 0.000 0.000 0.216 179 D C 0.140 176.543 176.300 0.172 0.000 0.970 179 D CA 0.248 54.318 54.000 0.115 0.000 0.889 179 D CB -0.329 40.548 40.800 0.130 0.000 0.912 179 D HN 0.079 nan 8.370 nan 0.000 0.524 180 N N 0.725 119.484 118.700 0.099 0.000 2.780 180 N HA -0.159 4.581 4.740 0.000 0.000 0.247 180 N C -1.080 174.520 175.510 0.150 0.000 1.076 180 N CA 0.996 54.099 53.050 0.088 0.000 0.688 180 N CB -1.458 37.072 38.487 0.071 0.000 0.957 180 N HN 0.601 nan 8.380 nan 0.000 0.551 181 D N -1.584 118.847 120.400 0.052 0.000 2.696 181 D HA 0.407 5.047 4.640 0.000 0.000 0.269 181 D C 1.411 177.589 176.300 -0.203 0.000 1.319 181 D CA 0.371 54.337 54.000 -0.057 0.000 0.826 181 D CB -0.296 40.373 40.800 -0.218 0.000 1.086 181 D HN 0.461 nan 8.370 nan 0.000 0.481 182 G N 0.932 109.570 108.800 -0.270 0.000 2.550 182 G HA2 -0.312 3.648 3.960 0.000 0.000 0.233 182 G HA3 -0.312 3.648 3.960 0.000 0.000 0.233 182 G C 0.290 175.067 174.900 -0.204 0.000 1.170 182 G CA 0.274 45.101 45.100 -0.454 0.000 0.693 182 G HN 0.458 nan 8.290 nan 0.000 0.512 183 I N 3.509 124.027 120.570 -0.088 0.000 2.529 183 I HA 0.309 4.479 4.170 0.000 0.000 0.284 183 I C -1.873 174.177 176.117 -0.112 0.000 1.082 183 I CA -1.936 59.300 61.300 -0.106 0.000 1.406 183 I CB 1.157 39.000 38.000 -0.262 0.000 1.405 183 I HN 0.020 nan 8.210 nan 0.000 0.548 184 P HA 0.131 nan 4.420 nan 0.000 0.274 184 P C -0.183 177.089 177.300 -0.047 0.000 1.246 184 P CA -0.278 62.790 63.100 -0.052 0.000 0.795 184 P CB 0.767 32.452 31.700 -0.025 0.000 1.006 185 D N -0.009 120.380 120.400 -0.018 0.000 2.108 185 D HA -0.176 4.464 4.640 0.000 0.000 0.190 185 D C 2.001 178.309 176.300 0.014 0.000 0.995 185 D CA 2.338 56.338 54.000 -0.001 0.000 0.834 185 D CB -0.959 39.846 40.800 0.009 0.000 0.967 185 D HN 0.412 nan 8.370 nan 0.000 0.446 186 S N 0.467 116.181 115.700 0.024 0.000 2.374 186 S HA -0.166 4.304 4.470 0.000 0.000 0.227 186 S C 2.294 176.938 174.600 0.072 0.000 1.037 186 S CA 0.818 59.046 58.200 0.047 0.000 1.024 186 S CB -0.866 62.361 63.200 0.046 0.000 0.861 186 S HN 0.255 nan 8.310 nan 0.000 0.456 187 L N 1.381 122.637 121.223 0.054 0.000 2.012 187 L HA -0.164 4.176 4.340 0.000 0.000 0.210 187 L C 3.056 180.039 176.870 0.189 0.000 1.073 187 L CA 2.082 56.980 54.840 0.097 0.000 0.748 187 L CB -0.756 41.291 42.059 -0.019 0.000 0.891 187 L HN 0.482 nan 8.230 nan 0.000 0.431 188 E N -0.499 119.729 120.200 0.047 0.000 2.077 188 E HA -0.178 4.172 4.350 0.000 0.000 0.193 188 E C 2.216 178.940 176.600 0.207 0.000 0.989 188 E CA 1.317 57.820 56.400 0.172 0.000 0.800 188 E CB -0.046 29.675 29.700 0.036 0.000 0.746 188 E HN 0.319 nan 8.360 nan 0.000 0.452 189 V N 1.720 121.708 119.914 0.122 0.000 2.358 189 V HA -0.188 3.932 4.120 0.000 0.000 0.246 189 V C 2.024 178.177 176.094 0.099 0.000 1.047 189 V CA 1.628 63.986 62.300 0.095 0.000 1.035 189 V CB -0.325 31.537 31.823 0.066 0.000 0.658 189 V HN 0.181 nan 8.190 nan 0.000 0.452 190 E N 0.062 120.334 120.200 0.120 0.000 2.216 190 E HA 0.315 4.665 4.350 0.000 0.000 0.192 190 E C 1.139 177.811 176.600 0.121 0.000 0.973 190 E CA 1.002 57.468 56.400 0.109 0.000 0.851 190 E CB 0.638 30.405 29.700 0.112 0.000 0.804 190 E HN 0.597 nan 8.360 nan 0.000 0.477 191 G N 0.916 109.828 108.800 0.187 0.000 2.634 191 G HA2 0.165 4.125 3.960 0.000 0.000 0.568 191 G HA3 0.165 4.125 3.960 0.000 0.000 0.568 191 G C -1.172 173.922 174.900 0.323 0.000 1.495 191 G CA -0.531 44.654 45.100 0.141 0.000 0.903 191 G HN 0.134 nan 8.290 nan 0.000 0.646 192 Y N -1.542 118.840 120.300 0.135 0.000 2.689 192 Y HA 0.907 5.457 4.550 0.000 0.000 0.333 192 Y C -0.214 175.803 175.900 0.195 0.000 1.190 192 Y CA -0.840 57.375 58.100 0.193 0.000 1.063 192 Y CB 1.776 40.327 38.460 0.153 0.000 1.294 192 Y HN 1.114 nan 8.280 nan 0.000 0.466 193 T N 0.491 115.211 114.554 0.276 0.000 2.942 193 T HA 0.530 4.880 4.350 0.000 0.000 0.327 193 T C -2.118 172.703 174.700 0.202 0.000 1.360 193 T CA -0.587 61.596 62.100 0.138 0.000 1.055 193 T CB 1.346 70.232 68.868 0.030 0.000 1.261 193 T HN 0.755 nan 8.240 nan 0.000 0.485 194 V N 4.129 124.184 119.914 0.235 0.000 2.465 194 V HA 0.613 4.733 4.120 0.000 0.000 0.279 194 V C -0.119 176.035 176.094 0.099 0.000 1.045 194 V CA -0.312 62.079 62.300 0.152 0.000 0.938 194 V CB 1.438 33.316 31.823 0.091 0.000 0.986 194 V HN 0.928 nan 8.190 nan 0.000 0.467 195 D N 2.786 123.257 120.400 0.118 0.000 2.732 195 D HA 0.529 5.169 4.640 0.000 0.000 0.229 195 D C -0.811 175.586 176.300 0.162 0.000 1.152 195 D CA -0.408 53.665 54.000 0.122 0.000 0.854 195 D CB 2.457 43.337 40.800 0.134 0.000 1.590 195 D HN 0.459 nan 8.370 nan 0.000 0.468 196 V N 1.263 121.253 119.914 0.126 0.000 2.350 196 V HA 0.619 4.739 4.120 0.000 0.000 0.276 196 V C 0.565 176.763 176.094 0.173 0.000 1.028 196 V CA -0.595 61.781 62.300 0.127 0.000 0.860 196 V CB 1.005 32.866 31.823 0.062 0.000 0.990 196 V HN 0.358 nan 8.190 nan 0.000 0.453 197 K N 3.893 124.468 120.400 0.292 0.000 3.323 197 K HA 0.267 4.587 4.320 0.000 0.000 0.227 197 K C 1.734 178.433 176.600 0.166 0.000 1.136 197 K CA 0.562 57.003 56.287 0.257 0.000 1.540 197 K CB -0.568 32.169 32.500 0.395 0.000 2.096 197 K HN 0.660 nan 8.250 nan 0.000 0.579 198 N N 0.658 119.459 118.700 0.169 0.000 2.011 198 N HA -0.166 4.574 4.740 0.000 0.000 0.199 198 N C 0.057 175.615 175.510 0.080 0.000 1.047 198 N CA 1.754 54.867 53.050 0.105 0.000 0.863 198 N CB 0.175 38.723 38.487 0.101 0.000 1.056 198 N HN 0.115 nan 8.380 nan 0.000 0.427 199 K N -0.464 119.982 120.400 0.077 0.000 3.017 199 K HA 0.221 4.541 4.320 0.000 0.000 0.178 199 K C -0.884 175.721 176.600 0.009 0.000 1.103 199 K CA -0.085 56.227 56.287 0.041 0.000 1.084 199 K CB 0.943 33.461 32.500 0.030 0.000 0.711 199 K HN 0.211 nan 8.250 nan 0.000 0.416 200 R N 0.380 120.877 120.500 -0.004 0.000 2.750 200 R HA 0.375 4.715 4.340 0.000 0.000 0.281 200 R C -0.093 176.062 176.300 -0.241 0.000 0.972 200 R CA -0.725 55.280 56.100 -0.159 0.000 0.912 200 R CB 1.664 31.799 30.300 -0.275 0.000 1.187 200 R HN 0.020 nan 8.270 nan 0.000 0.464 201 T N -0.599 113.789 114.554 -0.277 0.000 2.817 201 T HA 0.461 4.811 4.350 0.000 0.000 0.293 201 T C -0.445 174.037 174.700 -0.362 0.000 0.964 201 T CA -0.271 61.715 62.100 -0.191 0.000 1.085 201 T CB 0.221 69.026 68.868 -0.106 0.000 0.921 201 T HN 0.260 nan 8.240 nan 0.000 0.502 202 F N 3.007 122.992 119.950 0.060 0.000 2.460 202 F HA 0.432 4.959 4.527 0.000 0.000 0.341 202 F C -0.134 175.719 175.800 0.088 0.000 1.130 202 F CA -1.546 56.500 58.000 0.077 0.000 0.962 202 F CB 1.818 40.863 39.000 0.075 0.000 1.171 202 F HN 0.475 nan 8.300 nan 0.000 0.436 203 L N 4.042 125.426 121.223 0.268 0.000 2.454 203 L HA 0.331 4.671 4.340 0.000 0.000 0.284 203 L C 0.130 177.144 176.870 0.240 0.000 1.139 203 L CA 0.398 55.375 54.840 0.229 0.000 0.911 203 L CB -0.303 41.882 42.059 0.210 0.000 1.262 203 L HN 0.510 nan 8.230 nan 0.000 0.453 204 S N 6.256 122.095 115.700 0.232 0.000 2.509 204 S HA 0.714 5.184 4.470 0.000 0.000 0.297 204 S C -2.601 172.148 174.600 0.248 0.000 1.118 204 S CA -1.536 56.796 58.200 0.220 0.000 1.074 204 S CB 1.228 64.568 63.200 0.234 0.000 1.038 204 S HN 0.438 nan 8.310 nan 0.000 0.498 205 P HA 0.067 nan 4.420 nan 0.000 0.271 205 P C -0.612 176.896 177.300 0.346 0.000 1.220 205 P CA -0.351 62.917 63.100 0.279 0.000 0.768 205 P CB 0.243 32.059 31.700 0.193 0.000 0.848 206 W N 6.135 127.533 121.300 0.164 0.000 2.347 206 W HA 0.060 4.720 4.660 0.000 0.000 0.333 206 W C -1.155 175.510 176.519 0.242 0.000 1.383 206 W CA 0.391 57.853 57.345 0.195 0.000 1.283 206 W CB 0.254 29.748 29.460 0.056 0.000 1.253 206 W HN 0.243 nan 8.180 nan 0.000 0.563 207 I N 6.863 127.323 120.570 -0.183 0.000 2.359 207 I HA -0.027 4.143 4.170 0.000 0.000 0.284 207 I C 1.449 177.282 176.117 -0.474 0.000 1.018 207 I CA -0.308 60.802 61.300 -0.317 0.000 1.173 207 I CB 0.793 38.535 38.000 -0.431 0.000 1.326 207 I HN 0.448 nan 8.210 nan 0.000 0.462 208 S N 5.351 120.954 115.700 -0.162 0.000 2.406 208 S HA -0.290 4.180 4.470 0.000 0.000 0.242 208 S C 1.679 176.224 174.600 -0.092 0.000 1.079 208 S CA 2.594 60.792 58.200 -0.003 0.000 1.133 208 S CB -0.260 62.985 63.200 0.075 0.000 1.005 208 S HN 0.847 nan 8.310 nan 0.000 0.443 209 N N 2.141 120.754 118.700 -0.146 0.000 2.278 209 N HA -0.012 4.729 4.740 0.000 0.000 0.181 209 N C 1.734 177.130 175.510 -0.190 0.000 1.023 209 N CA 1.447 54.421 53.050 -0.126 0.000 0.862 209 N CB -0.844 37.584 38.487 -0.098 0.000 1.003 209 N HN 0.673 nan 8.380 nan 0.000 0.431 210 I N -2.802 117.584 120.570 -0.306 0.000 3.419 210 I HA 0.185 4.355 4.170 0.000 0.000 0.286 210 I C 1.311 177.189 176.117 -0.398 0.000 1.268 210 I CA 0.462 61.563 61.300 -0.331 0.000 1.414 210 I CB -0.342 37.440 38.000 -0.363 0.000 1.074 210 I HN -0.046 nan 8.210 nan 0.000 0.457 211 H N 0.640 119.407 119.070 -0.505 0.000 2.520 211 H HA 0.088 4.645 4.556 0.000 0.000 0.279 211 H C 1.944 176.989 175.328 -0.472 0.000 0.990 211 H CA 0.727 56.362 56.048 -0.689 0.000 1.288 211 H CB 0.572 29.441 29.762 -1.488 0.000 1.446 211 H HN 0.382 nan 8.280 nan 0.000 0.538 212 E N 1.526 121.608 120.200 -0.197 0.000 2.072 212 E HA -0.139 4.211 4.350 0.000 0.000 0.191 212 E C 1.462 178.098 176.600 0.060 0.000 0.985 212 E CA 0.953 57.415 56.400 0.103 0.000 0.801 212 E CB 0.245 30.039 29.700 0.156 0.000 0.750 212 E HN 0.380 nan 8.360 nan 0.000 0.452 213 K N 0.288 120.684 120.400 -0.007 0.000 2.283 213 K HA -0.081 4.239 4.320 0.000 0.000 0.202 213 K C 1.557 178.161 176.600 0.006 0.000 1.048 213 K CA 0.850 57.136 56.287 -0.002 0.000 0.948 213 K CB 0.075 32.558 32.500 -0.028 0.000 0.742 213 K HN -0.006 nan 8.250 nan 0.000 0.458 214 K N 0.109 120.512 120.400 0.005 0.000 2.458 214 K HA 0.060 4.380 4.320 0.000 0.000 0.194 214 K C 0.608 177.232 176.600 0.042 0.000 1.024 214 K CA 0.411 56.709 56.287 0.019 0.000 1.108 214 K CB 0.557 33.069 32.500 0.019 0.000 0.846 214 K HN 0.314 nan 8.250 nan 0.000 0.518 215 G N 2.067 110.903 108.800 0.060 0.000 2.225 215 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 215 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 215 G C 0.041 174.986 174.900 0.076 0.000 1.024 215 G CA 0.109 45.249 45.100 0.066 0.000 0.784 215 G HN 0.196 nan 8.290 nan 0.000 0.507 216 L N 0.599 121.900 121.223 0.130 0.000 2.439 216 L HA 0.597 4.937 4.340 0.000 0.000 0.261 216 L C 1.333 178.290 176.870 0.146 0.000 1.153 216 L CA -0.089 54.831 54.840 0.133 0.000 0.808 216 L CB 1.157 43.303 42.059 0.146 0.000 1.126 216 L HN 0.349 nan 8.230 nan 0.000 0.460 217 T N -1.160 113.298 114.554 -0.160 0.000 2.799 217 T HA 0.244 4.594 4.350 0.000 0.000 0.286 217 T C -0.311 173.818 174.700 -0.953 0.000 0.973 217 T CA -0.940 60.862 62.100 -0.495 0.000 1.035 217 T CB 1.283 69.825 68.868 -0.543 0.000 0.932 217 T HN 0.460 nan 8.240 nan 0.000 0.469 218 K N 3.273 122.951 120.400 -1.204 0.000 2.292 218 K HA 0.210 4.530 4.320 0.000 0.000 0.290 218 K C -1.043 175.004 176.600 -0.922 0.000 1.083 218 K CA -0.553 54.855 56.287 -1.466 0.000 0.918 218 K CB 0.112 31.523 32.500 -1.815 0.000 1.089 218 K HN 0.588 nan 8.250 nan 0.000 0.473 219 Y N 2.804 122.629 120.300 -0.791 0.000 2.307 219 Y HA 0.330 4.880 4.550 0.000 0.000 0.324 219 Y C 0.388 175.835 175.900 -0.756 0.000 1.238 219 Y CA -0.340 57.206 58.100 -0.923 0.000 1.280 219 Y CB 1.141 38.782 38.460 -1.364 0.000 1.248 219 Y HN 0.362 nan 8.280 nan 0.000 0.508 220 K N 0.851 121.127 120.400 -0.207 0.000 2.512 220 K HA 0.780 5.100 4.320 0.000 0.000 0.263 220 K C -1.060 175.628 176.600 0.147 0.000 0.966 220 K CA -0.816 55.492 56.287 0.035 0.000 0.851 220 K CB 2.632 35.144 32.500 0.019 0.000 1.395 220 K HN 0.796 nan 8.250 nan 0.000 0.440 221 S N -1.028 114.793 115.700 0.202 0.000 2.694 221 S HA 0.280 4.750 4.470 0.000 0.000 0.273 221 S C -1.325 173.340 174.600 0.109 0.000 1.180 221 S CA -0.888 57.403 58.200 0.152 0.000 0.864 221 S CB 1.280 64.579 63.200 0.165 0.000 1.198 221 S HN 0.378 nan 8.310 nan 0.000 0.499 222 S N 2.139 117.887 115.700 0.080 0.000 2.438 222 S HA 0.507 4.977 4.470 0.000 0.000 0.293 222 S C -1.790 172.841 174.600 0.051 0.000 1.141 222 S CA -1.980 56.258 58.200 0.062 0.000 1.080 222 S CB 0.813 64.048 63.200 0.059 0.000 0.978 222 S HN 0.528 nan 8.310 nan 0.000 0.479 223 P HA -0.007 nan 4.420 nan 0.000 0.234 223 P C 0.070 177.392 177.300 0.036 0.000 1.167 223 P CA 0.835 63.953 63.100 0.029 0.000 0.763 223 P CB 0.096 31.812 31.700 0.027 0.000 0.835 224 E N -0.503 119.725 120.200 0.046 0.000 2.693 224 E HA 0.184 4.534 4.350 0.000 0.000 0.214 224 E C 0.002 176.645 176.600 0.073 0.000 0.990 224 E CA -0.114 56.317 56.400 0.052 0.000 1.047 224 E CB 0.528 30.252 29.700 0.039 0.000 1.039 224 E HN 0.252 nan 8.360 nan 0.000 0.475 225 K N 0.388 120.839 120.400 0.087 0.000 2.579 225 K HA 0.109 4.429 4.320 0.000 0.000 0.250 225 K C -0.602 176.094 176.600 0.161 0.000 0.952 225 K CA -0.543 55.816 56.287 0.121 0.000 0.857 225 K CB 1.331 33.888 32.500 0.095 0.000 1.123 225 K HN 0.039 nan 8.250 nan 0.000 0.433 226 W N 2.871 124.183 121.300 0.019 0.000 2.325 226 W HA -0.125 4.535 4.660 0.000 0.000 0.299 226 W C 0.588 177.137 176.519 0.050 0.000 1.215 226 W CA 1.364 58.725 57.345 0.026 0.000 1.244 226 W CB 0.464 29.931 29.460 0.012 0.000 1.140 226 W HN 0.355 nan 8.180 nan 0.000 0.523 227 S N -0.520 115.322 115.700 0.237 0.000 2.664 227 S HA 0.227 4.697 4.470 0.000 0.000 0.262 227 S C 0.699 175.365 174.600 0.109 0.000 1.229 227 S CA -0.184 58.082 58.200 0.110 0.000 1.151 227 S CB 0.794 64.127 63.200 0.221 0.000 1.054 227 S HN 0.040 nan 8.310 nan 0.000 0.483 228 T N 3.436 118.031 114.554 0.070 0.000 2.737 228 T HA -0.135 4.215 4.350 0.000 0.000 0.269 228 T C 1.916 176.664 174.700 0.080 0.000 1.040 228 T CA 1.776 63.921 62.100 0.075 0.000 1.142 228 T CB -0.210 68.702 68.868 0.073 0.000 0.861 228 T HN 0.732 nan 8.240 nan 0.000 0.456 229 A N 0.082 122.957 122.820 0.091 0.000 2.208 229 A HA 0.336 4.656 4.320 0.000 0.000 0.209 229 A C 1.757 179.402 177.584 0.101 0.000 1.161 229 A CA 1.072 53.167 52.037 0.097 0.000 0.782 229 A CB -0.279 18.795 19.000 0.124 0.000 0.816 229 A HN 0.331 nan 8.150 nan 0.000 0.477 230 S N -0.961 114.805 115.700 0.110 0.000 2.596 230 S HA -0.202 4.268 4.470 0.000 0.000 0.260 230 S C 0.312 174.983 174.600 0.119 0.000 1.282 230 S CA 1.111 59.373 58.200 0.104 0.000 1.357 230 S CB -1.882 61.359 63.200 0.068 0.000 1.674 230 S HN 1.028 nan 8.310 nan 0.000 0.641 231 D N 1.553 122.048 120.400 0.159 0.000 2.346 231 D HA 0.355 4.995 4.640 0.000 0.000 0.249 231 D C -1.832 174.514 176.300 0.077 0.000 1.308 231 D CA -1.114 52.995 54.000 0.181 0.000 0.987 231 D CB -0.054 40.953 40.800 0.346 0.000 1.114 231 D HN 0.182 nan 8.370 nan 0.000 0.529 232 P HA 0.148 nan 4.420 nan 0.000 0.261 232 P C -1.012 176.140 177.300 -0.247 0.000 1.352 232 P CA -0.042 62.871 63.100 -0.311 0.000 0.891 232 P CB -0.212 31.046 31.700 -0.737 0.000 1.383 233 Y N -0.043 120.359 120.300 0.171 0.000 2.335 233 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 233 Y C 1.215 176.956 175.900 -0.266 0.000 0.977 233 Y CA -1.220 56.901 58.100 0.035 0.000 1.114 233 Y CB 1.128 39.602 38.460 0.023 0.000 1.182 233 Y HN -0.195 nan 8.280 nan 0.000 0.463 234 S N 0.879 116.160 115.700 -0.697 0.000 2.568 234 S HA -0.010 4.460 4.470 0.000 0.000 0.282 234 S C 0.645 174.966 174.600 -0.465 0.000 1.338 234 S CA -0.517 56.945 58.200 -1.230 0.000 1.045 234 S CB 0.756 62.847 63.200 -1.849 0.000 0.873 234 S HN 0.701 nan 8.310 nan 0.000 0.516 235 D N 1.250 121.428 120.400 -0.369 0.000 2.172 235 D HA -0.133 4.507 4.640 0.000 0.000 0.196 235 D C 1.228 177.442 176.300 -0.144 0.000 0.999 235 D CA 1.484 55.380 54.000 -0.174 0.000 0.856 235 D CB -0.406 40.334 40.800 -0.100 0.000 0.934 235 D HN 0.693 nan 8.370 nan 0.000 0.453 236 F N 1.423 121.205 119.950 -0.279 0.000 2.128 236 F HA -0.079 4.448 4.527 0.000 0.000 0.295 236 F C 2.217 177.931 175.800 -0.144 0.000 1.100 236 F CA 1.253 59.142 58.000 -0.184 0.000 1.260 236 F CB -0.032 38.876 39.000 -0.153 0.000 1.009 236 F HN -0.142 nan 8.300 nan 0.000 0.476 237 E N 0.398 120.613 120.200 0.025 0.000 2.070 237 E HA -0.273 4.077 4.350 0.000 0.000 0.197 237 E C 2.155 178.605 176.600 -0.250 0.000 1.004 237 E CA 1.787 58.139 56.400 -0.081 0.000 0.805 237 E CB -0.149 29.558 29.700 0.011 0.000 0.744 237 E HN 0.435 nan 8.360 nan 0.000 0.451 238 K N 0.149 120.417 120.400 -0.221 0.000 1.991 238 K HA -0.174 4.146 4.320 0.000 0.000 0.212 238 K C 2.343 178.755 176.600 -0.312 0.000 1.049 238 K CA 1.932 58.074 56.287 -0.242 0.000 0.932 238 K CB -0.295 32.089 32.500 -0.194 0.000 0.717 238 K HN 0.158 nan 8.250 nan 0.000 0.441 239 V N -2.019 117.652 119.914 -0.405 0.000 2.871 239 V HA -0.095 4.025 4.120 0.000 0.000 0.256 239 V C 1.989 177.887 176.094 -0.327 0.000 1.082 239 V CA 2.032 64.059 62.300 -0.455 0.000 1.105 239 V CB -0.371 31.064 31.823 -0.646 0.000 0.713 239 V HN 0.285 nan 8.190 nan 0.000 0.473 240 T N -0.332 113.941 114.554 -0.467 0.000 3.067 240 T HA 0.296 4.646 4.350 0.000 0.000 0.257 240 T C 1.560 176.073 174.700 -0.313 0.000 1.105 240 T CA 1.464 63.285 62.100 -0.465 0.000 1.104 240 T CB -0.487 67.866 68.868 -0.859 0.000 0.925 240 T HN 1.405 nan 8.240 nan 0.000 0.498 241 G N 1.647 110.265 108.800 -0.303 0.000 2.176 241 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 241 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 241 G C 0.282 174.974 174.900 -0.346 0.000 0.979 241 G CA -0.004 44.946 45.100 -0.250 0.000 0.641 241 G HN 0.562 nan 8.290 nan 0.000 0.530 242 R N 0.231 120.434 120.500 -0.495 0.000 3.266 242 R HA 0.661 5.001 4.340 0.000 0.000 0.224 242 R C 0.082 175.749 176.300 -1.054 0.000 1.525 242 R CA 0.242 55.749 56.100 -0.987 0.000 1.364 242 R CB 0.085 29.819 30.300 -0.944 0.000 1.276 242 R HN 0.518 nan 8.270 nan 0.000 0.660 243 I N -0.160 120.015 120.570 -0.659 0.000 2.947 243 I HA 0.058 4.228 4.170 0.000 0.000 0.301 243 I C -1.311 174.776 176.117 -0.049 0.000 1.453 243 I CA -0.974 60.171 61.300 -0.259 0.000 0.984 243 I CB 2.443 40.284 38.000 -0.266 0.000 1.333 243 I HN 0.243 nan 8.210 nan 0.000 0.475 244 D N 5.447 125.884 120.400 0.062 0.000 2.536 244 D HA -0.053 4.587 4.640 0.000 0.000 0.260 244 D C 0.788 177.095 176.300 0.011 0.000 1.270 244 D CA 0.433 54.493 54.000 0.100 0.000 0.934 244 D CB 0.837 41.754 40.800 0.195 0.000 1.129 244 D HN 0.280 nan 8.370 nan 0.000 0.533 245 K N 3.138 123.556 120.400 0.030 0.000 2.520 245 K HA -0.108 4.212 4.320 0.000 0.000 0.197 245 K C 0.826 177.424 176.600 -0.003 0.000 1.043 245 K CA 0.312 56.597 56.287 -0.004 0.000 0.944 245 K CB -0.042 32.467 32.500 0.015 0.000 0.770 245 K HN 0.447 nan 8.250 nan 0.000 0.480 246 N N 0.349 119.066 118.700 0.028 0.000 2.467 246 N HA -0.037 4.703 4.740 0.000 0.000 0.184 246 N C -0.129 175.371 175.510 -0.016 0.000 1.106 246 N CA 0.087 53.148 53.050 0.019 0.000 0.892 246 N CB 0.316 38.838 38.487 0.059 0.000 0.969 246 N HN -0.121 nan 8.380 nan 0.000 0.454 247 V N 1.494 121.369 119.914 -0.063 0.000 2.572 247 V HA 0.024 4.144 4.120 0.000 0.000 0.291 247 V C 0.776 176.811 176.094 -0.098 0.000 1.039 247 V CA -0.261 61.967 62.300 -0.120 0.000 1.055 247 V CB 1.073 32.708 31.823 -0.314 0.000 0.969 247 V HN 0.101 nan 8.190 nan 0.000 0.482 248 S N 6.971 122.622 115.700 -0.082 0.000 2.558 248 S HA 0.048 4.518 4.470 0.000 0.000 0.287 248 S C -1.285 173.277 174.600 -0.062 0.000 1.321 248 S CA -0.526 57.633 58.200 -0.068 0.000 1.048 248 S CB 0.816 63.970 63.200 -0.076 0.000 0.844 248 S HN 0.678 nan 8.310 nan 0.000 0.512 249 P HA -0.184 nan 4.420 nan 0.000 0.214 249 P C 1.569 178.861 177.300 -0.014 0.000 1.163 249 P CA 1.038 64.122 63.100 -0.027 0.000 0.889 249 P CB -0.012 31.681 31.700 -0.010 0.000 0.790 250 E N 0.081 120.269 120.200 -0.019 0.000 2.338 250 E HA -0.105 4.245 4.350 0.000 0.000 0.197 250 E C 1.454 178.042 176.600 -0.020 0.000 1.007 250 E CA 1.378 57.766 56.400 -0.020 0.000 0.849 250 E CB -0.913 28.747 29.700 -0.067 0.000 0.774 250 E HN 0.172 nan 8.360 nan 0.000 0.506 251 A N 0.980 123.781 122.820 -0.032 0.000 2.251 251 A HA 0.156 4.476 4.320 0.000 0.000 0.209 251 A C 1.810 179.375 177.584 -0.031 0.000 1.187 251 A CA -0.083 51.944 52.037 -0.016 0.000 0.823 251 A CB -0.112 18.876 19.000 -0.019 0.000 0.846 251 A HN -0.063 nan 8.150 nan 0.000 0.486 252 R N 0.024 120.502 120.500 -0.036 0.000 2.235 252 R HA 0.012 4.352 4.340 0.000 0.000 0.213 252 R C 0.607 176.856 176.300 -0.085 0.000 1.059 252 R CA 0.384 56.437 56.100 -0.079 0.000 0.997 252 R CB -0.626 29.636 30.300 -0.064 0.000 0.884 252 R HN 0.639 nan 8.270 nan 0.000 0.462 253 H N 0.693 119.700 119.070 -0.105 0.000 2.580 253 H HA 0.151 4.707 4.556 0.000 0.000 0.322 253 H C -1.889 173.367 175.328 -0.120 0.000 1.082 253 H CA -2.549 53.431 56.048 -0.113 0.000 1.383 253 H CB 1.671 31.445 29.762 0.021 0.000 1.450 253 H HN -0.147 nan 8.280 nan 0.000 0.505 254 P HA -0.069 nan 4.420 nan 0.000 0.225 254 P C 1.068 178.491 177.300 0.205 0.000 1.148 254 P CA 0.989 64.136 63.100 0.079 0.000 0.779 254 P CB 0.265 31.950 31.700 -0.024 0.000 0.780 255 L N -2.175 119.289 121.223 0.401 0.000 2.640 255 L HA 0.147 4.487 4.340 0.000 0.000 0.230 255 L C 0.193 177.031 176.870 -0.053 0.000 1.123 255 L CA -0.081 54.820 54.840 0.100 0.000 0.900 255 L CB 0.376 42.475 42.059 0.068 0.000 1.146 255 L HN -0.263 nan 8.230 nan 0.000 0.484 256 V N 0.987 120.881 119.914 -0.034 0.000 2.378 256 V HA 0.465 4.585 4.120 0.000 0.000 0.288 256 V C 0.556 176.688 176.094 0.064 0.000 1.016 256 V CA -0.868 61.403 62.300 -0.048 0.000 0.840 256 V CB 1.431 33.183 31.823 -0.118 0.000 0.994 256 V HN 0.210 nan 8.190 nan 0.000 0.431 257 A N 4.374 127.269 122.820 0.124 0.000 2.520 257 A HA 0.615 4.935 4.320 0.000 0.000 0.245 257 A C 0.635 178.419 177.584 0.334 0.000 1.072 257 A CA 0.401 52.590 52.037 0.253 0.000 0.761 257 A CB 0.262 19.432 19.000 0.283 0.000 1.004 257 A HN 1.368 nan 8.150 nan 0.000 0.499 258 A N 3.088 126.146 122.820 0.398 0.000 2.280 258 A HA 0.686 5.006 4.320 0.000 0.000 0.320 258 A C -0.475 177.486 177.584 0.628 0.000 1.366 258 A CA -0.419 51.854 52.037 0.393 0.000 0.938 258 A CB -0.233 18.986 19.000 0.366 0.000 1.157 258 A HN 1.634 nan 8.150 nan 0.000 0.536 259 Y N 0.609 121.011 120.300 0.169 0.000 2.656 259 Y HA 0.793 5.343 4.550 0.000 0.000 0.334 259 Y C -3.464 172.243 175.900 -0.321 0.000 1.179 259 Y CA -2.881 55.165 58.100 -0.089 0.000 1.050 259 Y CB 1.017 39.526 38.460 0.082 0.000 1.308 259 Y HN 0.342 nan 8.280 nan 0.000 0.456 260 P HA 0.486 nan 4.420 nan 0.000 0.281 260 P C -0.901 176.158 177.300 -0.401 0.000 1.249 260 P CA -0.243 62.450 63.100 -0.677 0.000 0.810 260 P CB 1.435 32.439 31.700 -1.160 0.000 1.008 261 I N 1.648 122.011 120.570 -0.345 0.000 2.583 261 I HA 0.212 4.382 4.170 0.000 0.000 0.276 261 I C -0.867 175.229 176.117 -0.035 0.000 1.089 261 I CA -0.741 60.505 61.300 -0.089 0.000 1.103 261 I CB 1.549 39.496 38.000 -0.088 0.000 1.209 261 I HN -0.080 nan 8.210 nan 0.000 0.484 262 V N 5.713 125.659 119.914 0.054 0.000 2.394 262 V HA 0.401 4.521 4.120 0.000 0.000 0.282 262 V C -0.264 175.997 176.094 0.279 0.000 1.031 262 V CA -0.359 62.013 62.300 0.119 0.000 0.881 262 V CB 1.312 33.189 31.823 0.090 0.000 0.982 262 V HN 0.789 nan 8.190 nan 0.000 0.451 263 H N 2.268 121.389 119.070 0.086 0.000 2.907 263 H HA 0.864 5.420 4.556 0.000 0.000 0.361 263 H C -1.387 173.966 175.328 0.043 0.000 1.194 263 H CA -1.227 54.867 56.048 0.077 0.000 1.152 263 H CB 1.910 31.694 29.762 0.037 0.000 1.867 263 H HN 0.290 nan 8.280 nan 0.000 0.561 264 V N 1.495 121.320 119.914 -0.150 0.000 2.435 264 V HA 0.201 4.321 4.120 0.000 0.000 0.290 264 V C -0.529 175.416 176.094 -0.248 0.000 1.030 264 V CA -0.462 61.653 62.300 -0.309 0.000 0.881 264 V CB 1.144 32.797 31.823 -0.283 0.000 0.983 264 V HN 0.912 nan 8.190 nan 0.000 0.445 265 D N 4.502 124.746 120.400 -0.260 0.000 2.408 265 D HA 0.421 5.061 4.640 0.000 0.000 0.243 265 D C -0.449 175.814 176.300 -0.062 0.000 1.075 265 D CA -0.456 53.484 54.000 -0.100 0.000 0.832 265 D CB 1.554 42.337 40.800 -0.030 0.000 1.162 265 D HN 0.537 nan 8.370 nan 0.000 0.515 266 M N 4.005 123.587 119.600 -0.031 0.000 2.113 266 M HA 0.285 4.766 4.480 0.000 0.000 0.352 266 M C 0.180 176.474 176.300 -0.011 0.000 1.170 266 M CA -0.181 55.100 55.300 -0.031 0.000 1.053 266 M CB 1.182 33.767 32.600 -0.025 0.000 1.601 266 M HN 0.464 nan 8.290 nan 0.000 0.459 267 E N 2.588 122.775 120.200 -0.021 0.000 2.102 267 E HA -0.006 4.344 4.350 0.000 0.000 0.190 267 E C -0.503 176.088 176.600 -0.014 0.000 0.971 267 E CA 0.640 57.029 56.400 -0.018 0.000 0.821 267 E CB 0.337 30.017 29.700 -0.034 0.000 0.777 267 E HN 0.818 nan 8.360 nan 0.000 0.460 268 N N -0.035 118.654 118.700 -0.019 0.000 2.935 268 N HA 0.233 4.973 4.740 0.000 0.000 0.248 268 N C -1.058 174.436 175.510 -0.027 0.000 1.276 268 N CA -0.741 52.298 53.050 -0.017 0.000 0.906 268 N CB 0.741 39.217 38.487 -0.019 0.000 1.564 268 N HN 0.062 nan 8.380 nan 0.000 0.500 269 I N -2.386 118.164 120.570 -0.033 0.000 3.206 269 I HA 0.780 4.950 4.170 0.000 0.000 0.313 269 I C -1.126 174.949 176.117 -0.070 0.000 1.103 269 I CA -1.218 60.052 61.300 -0.050 0.000 0.985 269 I CB 2.352 40.318 38.000 -0.057 0.000 1.240 269 I HN 0.598 nan 8.210 nan 0.000 0.464 270 I N 2.366 122.889 120.570 -0.079 0.000 2.827 270 I HA 0.534 4.704 4.170 0.000 0.000 0.298 270 I C -1.827 174.232 176.117 -0.096 0.000 1.235 270 I CA -0.760 60.483 61.300 -0.094 0.000 1.021 270 I CB 2.390 40.352 38.000 -0.064 0.000 1.259 270 I HN 0.593 nan 8.210 nan 0.000 0.427 271 L N 5.796 126.947 121.223 -0.119 0.000 2.370 271 L HA 0.752 5.092 4.340 0.000 0.000 0.266 271 L C -0.598 176.240 176.870 -0.053 0.000 1.002 271 L CA -0.337 54.460 54.840 -0.071 0.000 0.818 271 L CB 2.146 44.162 42.059 -0.071 0.000 1.325 271 L HN 0.776 nan 8.230 nan 0.000 0.418 272 S N 0.194 115.876 115.700 -0.030 0.000 2.703 272 S HA 0.535 5.005 4.470 0.000 0.000 0.273 272 S C -1.657 172.909 174.600 -0.056 0.000 1.178 272 S CA -1.186 56.984 58.200 -0.049 0.000 0.838 272 S CB 1.886 65.063 63.200 -0.039 0.000 1.178 272 S HN 0.605 nan 8.310 nan 0.000 0.494 273 K N 0.453 120.818 120.400 -0.058 0.000 2.207 273 K HA 0.579 4.899 4.320 0.000 0.000 0.255 273 K C -0.486 176.097 176.600 -0.028 0.000 0.941 273 K CA -0.873 55.383 56.287 -0.051 0.000 0.825 273 K CB 0.667 33.128 32.500 -0.064 0.000 1.119 273 K HN 0.410 nan 8.250 nan 0.000 0.430 288 T N -1.155 113.384 114.554 -0.025 0.000 2.928 288 T HA 0.556 4.906 4.350 0.000 0.000 0.296 288 T C -0.083 174.582 174.700 -0.058 0.000 1.000 288 T CA -0.697 61.376 62.100 -0.046 0.000 0.989 288 T CB 1.556 70.399 68.868 -0.042 0.000 1.005 288 T HN 0.250 nan 8.240 nan 0.000 0.442 289 I N 3.019 123.522 120.570 -0.112 0.000 2.322 289 I HA 0.369 4.539 4.170 0.000 0.000 0.292 289 I C 0.620 176.637 176.117 -0.167 0.000 1.060 289 I CA -0.352 60.850 61.300 -0.164 0.000 1.309 289 I CB 1.148 38.903 38.000 -0.409 0.000 1.415 289 I HN 0.681 nan 8.210 nan 0.000 0.492 290 S N 7.012 122.663 115.700 -0.083 0.000 2.532 290 S HA 0.406 4.876 4.470 0.000 0.000 0.318 290 S C -0.343 174.241 174.600 -0.028 0.000 1.083 290 S CA -0.738 57.424 58.200 -0.063 0.000 1.131 290 S CB -0.029 63.148 63.200 -0.039 0.000 0.973 290 S HN 0.340 nan 8.310 nan 0.000 0.468 291 K N 2.973 123.356 120.400 -0.029 0.000 2.221 291 K HA 0.501 4.821 4.320 0.000 0.000 0.243 291 K C -0.435 176.176 176.600 0.018 0.000 0.968 291 K CA -0.935 55.370 56.287 0.030 0.000 0.846 291 K CB 0.960 33.532 32.500 0.120 0.000 1.141 291 K HN 0.507 nan 8.250 nan 0.000 0.434 292 N N 0.519 119.234 118.700 0.027 0.000 2.513 292 N HA 0.307 5.047 4.740 0.000 0.000 0.274 292 N C -0.523 175.004 175.510 0.030 0.000 1.189 292 N CA -0.002 53.058 53.050 0.016 0.000 0.975 292 N CB 0.983 39.475 38.487 0.008 0.000 1.157 292 N HN 0.563 nan 8.380 nan 0.000 0.465 293 T N -2.630 111.936 114.554 0.021 0.000 2.916 293 T HA 0.731 5.081 4.350 0.000 0.000 0.292 293 T C -0.576 174.141 174.700 0.028 0.000 1.055 293 T CA -0.815 61.303 62.100 0.031 0.000 1.009 293 T CB 1.162 70.045 68.868 0.025 0.000 1.118 293 T HN 0.171 nan 8.240 nan 0.000 0.497 294 S N 0.962 116.684 115.700 0.038 0.000 2.532 294 S HA 0.734 5.204 4.470 0.000 0.000 0.299 294 S C -0.590 174.039 174.600 0.049 0.000 1.105 294 S CA -0.785 57.440 58.200 0.041 0.000 1.018 294 S CB 1.785 65.008 63.200 0.039 0.000 1.021 294 S HN 0.902 nan 8.310 nan 0.000 0.483 295 T N 2.138 116.729 114.554 0.062 0.000 2.885 295 T HA 0.689 5.039 4.350 0.000 0.000 0.285 295 T C -0.569 174.189 174.700 0.097 0.000 1.019 295 T CA -0.674 61.472 62.100 0.077 0.000 1.010 295 T CB 1.575 70.492 68.868 0.082 0.000 1.022 295 T HN 0.423 nan 8.240 nan 0.000 0.466 296 S N 1.272 117.025 115.700 0.087 0.000 2.571 296 S HA 0.457 4.927 4.470 0.000 0.000 0.284 296 S C -0.385 174.236 174.600 0.035 0.000 1.128 296 S CA -0.845 57.392 58.200 0.063 0.000 0.970 296 S CB 1.815 65.035 63.200 0.033 0.000 1.039 296 S HN 0.579 nan 8.310 nan 0.000 0.485 297 R N 2.151 122.608 120.500 -0.073 0.000 2.489 297 R HA 0.268 4.608 4.340 0.000 0.000 0.287 297 R C 0.271 176.520 176.300 -0.086 0.000 1.053 297 R CA 0.257 56.227 56.100 -0.216 0.000 1.036 297 R CB 0.232 30.136 30.300 -0.659 0.000 0.966 297 R HN 0.784 nan 8.270 nan 0.000 0.432 298 T N 0.813 115.353 114.554 -0.023 0.000 2.948 298 T HA 0.367 4.717 4.350 0.000 0.000 0.285 298 T C -0.763 173.986 174.700 0.082 0.000 1.019 298 T CA -0.773 61.342 62.100 0.026 0.000 1.013 298 T CB 1.672 70.557 68.868 0.028 0.000 1.117 298 T HN 0.812 nan 8.240 nan 0.000 0.533 299 H N -0.297 118.757 119.070 -0.026 0.000 3.128 299 H HA 0.521 5.077 4.556 0.000 0.000 0.336 299 H C -0.479 174.840 175.328 -0.015 0.000 1.026 299 H CA -0.221 55.816 56.048 -0.018 0.000 1.376 299 H CB 1.496 31.242 29.762 -0.026 0.000 1.882 299 H HN 1.112 nan 8.280 nan 0.000 0.479 300 T N 1.357 115.651 114.554 -0.433 0.000 2.762 300 T HA 0.579 4.929 4.350 0.000 0.000 0.272 300 T C 0.184 174.634 174.700 -0.417 0.000 0.982 300 T CA -0.267 61.659 62.100 -0.289 0.000 1.013 300 T CB 0.790 69.578 68.868 -0.134 0.000 1.309 300 T HN 0.708 nan 8.240 nan 0.000 0.572 328 N N 1.655 120.420 118.700 0.108 0.000 2.529 328 N HA 0.675 5.415 4.740 0.000 0.000 0.278 328 N C -0.530 175.047 175.510 0.112 0.000 1.146 328 N CA -0.235 52.889 53.050 0.123 0.000 0.980 328 N CB 1.639 40.231 38.487 0.175 0.000 1.124 328 N HN 0.764 nan 8.380 nan 0.000 0.458 329 S N -0.265 115.490 115.700 0.092 0.000 2.556 329 S HA 0.701 5.171 4.470 0.000 0.000 0.271 329 S C -0.848 173.801 174.600 0.081 0.000 1.135 329 S CA -0.646 57.605 58.200 0.085 0.000 0.858 329 S CB 0.696 63.928 63.200 0.053 0.000 1.114 329 S HN 0.631 nan 8.310 nan 0.000 0.468 330 S N 1.679 117.439 115.700 0.100 0.000 2.811 330 S HA 0.895 5.365 4.470 0.000 0.000 0.311 330 S C -1.080 173.562 174.600 0.070 0.000 1.152 330 S CA -0.670 57.593 58.200 0.106 0.000 0.864 330 S CB 1.645 64.975 63.200 0.216 0.000 1.226 330 S HN 0.713 nan 8.310 nan 0.000 0.541 331 T N 1.164 115.758 114.554 0.066 0.000 3.237 331 T HA 0.536 4.886 4.350 0.000 0.000 0.319 331 T C -0.547 174.183 174.700 0.049 0.000 1.037 331 T CA -0.570 61.558 62.100 0.048 0.000 1.048 331 T CB 1.144 70.035 68.868 0.038 0.000 1.081 331 T HN 1.213 nan 8.240 nan 0.000 0.455 332 V N 1.025 120.963 119.914 0.041 0.000 2.716 332 V HA 1.020 5.140 4.120 0.000 0.000 0.304 332 V C -0.140 175.980 176.094 0.042 0.000 1.053 332 V CA -0.926 61.398 62.300 0.041 0.000 0.984 332 V CB 1.292 33.134 31.823 0.031 0.000 1.021 332 V HN 1.065 nan 8.190 nan 0.000 0.467 333 A N 4.928 127.777 122.820 0.049 0.000 2.335 333 A HA 0.812 5.132 4.320 0.000 0.000 0.304 333 A C -0.522 177.108 177.584 0.076 0.000 1.118 333 A CA -0.748 51.324 52.037 0.058 0.000 0.757 333 A CB 0.729 19.761 19.000 0.054 0.000 1.188 333 A HN 0.900 nan 8.150 nan 0.000 0.460 334 I N 1.667 122.301 120.570 0.107 0.000 2.474 334 I HA 0.133 4.303 4.170 0.000 0.000 0.287 334 I C 0.225 176.444 176.117 0.170 0.000 1.048 334 I CA -0.569 60.823 61.300 0.152 0.000 1.383 334 I CB 0.880 39.031 38.000 0.252 0.000 1.412 334 I HN 0.594 nan 8.210 nan 0.000 0.531 335 D N 5.080 125.565 120.400 0.141 0.000 2.488 335 D HA -0.091 4.549 4.640 0.000 0.000 0.238 335 D C 1.112 177.488 176.300 0.127 0.000 1.138 335 D CA 0.363 54.411 54.000 0.079 0.000 0.873 335 D CB 0.621 41.440 40.800 0.030 0.000 1.183 335 D HN 0.617 nan 8.370 nan 0.000 0.458 336 H N 0.696 119.786 119.070 0.034 0.000 2.648 336 H HA 0.200 4.756 4.556 0.000 0.000 0.265 336 H C -0.049 175.234 175.328 -0.074 0.000 0.961 336 H CA -0.484 55.547 56.048 -0.029 0.000 1.185 336 H CB 0.164 29.899 29.762 -0.044 0.000 1.449 336 H HN 0.041 nan 8.280 nan 0.000 0.523 337 S N 1.756 117.181 115.700 -0.457 0.000 2.565 337 S HA 0.269 4.739 4.470 0.000 0.000 0.276 337 S C 0.759 175.306 174.600 -0.088 0.000 1.326 337 S CA -0.695 57.306 58.200 -0.331 0.000 1.045 337 S CB 1.308 64.308 63.200 -0.334 0.000 0.918 337 S HN 0.208 nan 8.310 nan 0.000 0.505 346 W N 2.035 123.429 121.300 0.157 0.000 2.353 346 W HA 0.038 4.698 4.660 0.000 0.000 0.319 346 W C 2.591 179.260 176.519 0.251 0.000 1.207 346 W CA 1.627 59.117 57.345 0.242 0.000 1.291 346 W CB -1.146 28.486 29.460 0.287 0.000 1.159 346 W HN 0.895 nan 8.180 nan 0.000 0.478 347 A N -0.251 122.875 122.820 0.510 0.000 2.125 347 A HA -0.155 4.166 4.320 0.000 0.000 0.219 347 A C 1.813 179.459 177.584 0.104 0.000 1.156 347 A CA 1.712 53.871 52.037 0.203 0.000 0.671 347 A CB -0.299 18.825 19.000 0.207 0.000 0.794 347 A HN 0.209 nan 8.150 nan 0.000 0.459 348 E N -1.362 118.928 120.200 0.151 0.000 2.290 348 E HA -0.004 4.346 4.350 0.000 0.000 0.197 348 E C 1.896 178.547 176.600 0.084 0.000 0.948 348 E CA 1.077 57.539 56.400 0.103 0.000 0.895 348 E CB -0.770 28.993 29.700 0.106 0.000 0.865 348 E HN 0.486 nan 8.360 nan 0.000 0.486 349 T N 1.527 116.153 114.554 0.119 0.000 2.803 349 T HA -0.080 4.270 4.350 0.000 0.000 0.269 349 T C 1.004 175.726 174.700 0.036 0.000 1.052 349 T CA 1.056 63.210 62.100 0.090 0.000 1.136 349 T CB -0.094 68.852 68.868 0.129 0.000 0.864 349 T HN 0.068 nan 8.240 nan 0.000 0.467 350 M N 0.978 120.581 119.600 0.006 0.000 2.149 350 M HA 0.457 4.937 4.480 0.000 0.000 0.342 350 M C 0.690 176.960 176.300 -0.051 0.000 1.068 350 M CA -0.658 54.610 55.300 -0.053 0.000 0.991 350 M CB 1.664 34.181 32.600 -0.139 0.000 1.596 350 M HN -0.020 nan 8.290 nan 0.000 0.439 351 G N 5.090 113.871 108.800 -0.031 0.000 2.726 351 G HA2 0.309 4.269 3.960 0.000 0.000 0.283 351 G HA3 0.309 4.269 3.960 0.000 0.000 0.283 351 G C -0.243 174.641 174.900 -0.026 0.000 0.689 351 G CA -0.262 44.829 45.100 -0.016 0.000 2.087 351 G HN 0.642 nan 8.290 nan 0.000 0.546 352 L N 2.342 123.551 121.223 -0.024 0.000 2.264 352 L HA 0.337 4.677 4.340 0.000 0.000 0.289 352 L C -0.353 176.566 176.870 0.082 0.000 1.044 352 L CA -0.940 53.898 54.840 -0.003 0.000 0.807 352 L CB 1.095 43.093 42.059 -0.102 0.000 1.192 352 L HN 0.291 nan 8.230 nan 0.000 0.425 353 N N 0.920 119.635 118.700 0.025 0.000 2.443 353 N HA 0.271 5.011 4.740 0.000 0.000 0.293 353 N C 0.918 176.309 175.510 -0.198 0.000 1.159 353 N CA -0.569 52.435 53.050 -0.076 0.000 0.904 353 N CB 1.479 39.926 38.487 -0.066 0.000 1.214 353 N HN 0.394 nan 8.380 nan 0.000 0.513 354 T N 0.531 114.822 114.554 -0.439 0.000 2.802 354 T HA -0.170 4.180 4.350 0.000 0.000 0.269 354 T C 1.094 175.678 174.700 -0.194 0.000 1.062 354 T CA 1.798 63.563 62.100 -0.558 0.000 1.133 354 T CB -0.084 68.545 68.868 -0.399 0.000 0.852 354 T HN 0.662 nan 8.240 nan 0.000 0.485 355 A N 0.735 123.493 122.820 -0.103 0.000 2.630 355 A HA 0.403 4.723 4.320 0.000 0.000 0.290 355 A C -0.209 177.374 177.584 -0.001 0.000 1.267 355 A CA -0.532 51.485 52.037 -0.033 0.000 0.950 355 A CB 0.263 19.242 19.000 -0.035 0.000 1.144 355 A HN 0.201 nan 8.150 nan 0.000 0.527 356 D N 0.279 120.692 120.400 0.022 0.000 2.487 356 D HA 0.637 5.277 4.640 0.000 0.000 0.262 356 D C 0.046 176.377 176.300 0.052 0.000 1.130 356 D CA 0.262 54.279 54.000 0.029 0.000 1.038 356 D CB 1.398 42.208 40.800 0.017 0.000 1.142 356 D HN 0.226 nan 8.370 nan 0.000 0.575 357 T N -2.410 112.160 114.554 0.026 0.000 2.971 357 T HA 0.756 5.106 4.350 0.000 0.000 0.304 357 T C -0.659 174.044 174.700 0.005 0.000 1.038 357 T CA -1.036 61.084 62.100 0.033 0.000 1.007 357 T CB 1.460 70.350 68.868 0.037 0.000 1.055 357 T HN 0.368 nan 8.240 nan 0.000 0.451 358 A N 3.125 125.955 122.820 0.017 0.000 2.304 358 A HA 0.817 5.138 4.320 0.000 0.000 0.301 358 A C 0.440 178.053 177.584 0.048 0.000 1.132 358 A CA -1.090 50.955 52.037 0.013 0.000 0.819 358 A CB 0.693 19.725 19.000 0.054 0.000 1.094 358 A HN 1.069 nan 8.150 nan 0.000 0.492 359 R N 1.626 122.142 120.500 0.027 0.000 2.532 359 R HA 0.694 5.034 4.340 0.000 0.000 0.295 359 R C -1.639 174.673 176.300 0.019 0.000 0.968 359 R CA -0.652 55.461 56.100 0.022 0.000 0.916 359 R CB 1.047 31.351 30.300 0.006 0.000 1.124 359 R HN 0.479 nan 8.270 nan 0.000 0.463 360 L N 2.690 123.922 121.223 0.015 0.000 2.317 360 L HA 0.487 4.827 4.340 0.000 0.000 0.281 360 L C -1.369 175.496 176.870 -0.009 0.000 1.024 360 L CA -0.413 54.427 54.840 0.000 0.000 0.810 360 L CB 1.411 43.473 42.059 0.004 0.000 1.240 360 L HN 0.877 nan 8.230 nan 0.000 0.427 361 N N 3.848 122.535 118.700 -0.022 0.000 2.594 361 N HA 0.715 5.455 4.740 0.000 0.000 0.280 361 N C -1.680 173.812 175.510 -0.030 0.000 1.156 361 N CA 0.003 53.040 53.050 -0.022 0.000 0.831 361 N CB 1.571 40.044 38.487 -0.023 0.000 1.379 361 N HN 0.826 nan 8.380 nan 0.000 0.536 362 A N 2.501 125.305 122.820 -0.026 0.000 2.387 362 A HA 0.760 5.080 4.320 0.000 0.000 0.303 362 A C -0.943 176.622 177.584 -0.032 0.000 1.145 362 A CA -0.693 51.325 52.037 -0.031 0.000 0.801 362 A CB 0.944 19.925 19.000 -0.031 0.000 1.342 362 A HN 0.581 nan 8.150 nan 0.000 0.440 363 N N 0.068 118.747 118.700 -0.036 0.000 2.372 363 N HA 0.640 5.380 4.740 0.000 0.000 0.285 363 N C -1.027 174.451 175.510 -0.052 0.000 1.008 363 N CA -0.213 52.813 53.050 -0.041 0.000 0.880 363 N CB 1.395 39.858 38.487 -0.039 0.000 1.239 363 N HN 0.661 nan 8.380 nan 0.000 0.484 364 I N -1.484 119.045 120.570 -0.068 0.000 2.934 364 I HA 0.739 4.909 4.170 0.000 0.000 0.306 364 I C -0.410 175.642 176.117 -0.108 0.000 1.110 364 I CA -1.001 60.236 61.300 -0.105 0.000 1.019 364 I CB 1.995 39.895 38.000 -0.166 0.000 1.227 364 I HN 0.383 nan 8.210 nan 0.000 0.434 365 R N 1.954 122.386 120.500 -0.113 0.000 2.808 365 R HA 0.600 4.940 4.340 0.000 0.000 0.272 365 R C -1.812 174.418 176.300 -0.118 0.000 0.995 365 R CA -0.912 55.163 56.100 -0.041 0.000 0.917 365 R CB 1.040 31.388 30.300 0.080 0.000 1.217 365 R HN 0.607 nan 8.270 nan 0.000 0.471 366 Y N 0.282 120.619 120.300 0.063 0.000 2.310 366 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 366 Y C 0.128 175.956 175.900 -0.120 0.000 1.151 366 Y CA -0.622 57.468 58.100 -0.017 0.000 1.195 366 Y CB 1.957 40.458 38.460 0.069 0.000 1.210 366 Y HN 0.178 nan 8.280 nan 0.000 0.483 367 V N 3.140 122.951 119.914 -0.171 0.000 2.540 367 V HA 0.266 4.386 4.120 0.000 0.000 0.302 367 V C -0.642 175.373 176.094 -0.131 0.000 1.035 367 V CA -1.132 60.978 62.300 -0.318 0.000 0.873 367 V CB 1.714 33.215 31.823 -0.536 0.000 0.992 367 V HN 0.683 nan 8.190 nan 0.000 0.428 368 N N 2.775 121.380 118.700 -0.157 0.000 2.527 368 N HA 0.207 4.947 4.740 0.000 0.000 0.236 368 N C 0.719 176.149 175.510 -0.134 0.000 0.999 368 N CA -0.032 52.927 53.050 -0.151 0.000 0.935 368 N CB 1.625 39.987 38.487 -0.207 0.000 1.132 368 N HN 0.841 nan 8.380 nan 0.000 0.511 369 T N -0.232 114.270 114.554 -0.087 0.000 3.186 369 T HA 0.333 4.683 4.350 0.000 0.000 0.257 369 T C 0.934 175.545 174.700 -0.149 0.000 1.029 369 T CA -0.389 61.654 62.100 -0.095 0.000 0.916 369 T CB -0.003 68.823 68.868 -0.071 0.000 1.041 369 T HN 0.273 nan 8.240 nan 0.000 0.562 370 G N 1.306 109.971 108.800 -0.225 0.000 2.531 370 G HA2 0.435 4.395 3.960 0.000 0.000 0.253 370 G HA3 0.435 4.395 3.960 0.000 0.000 0.253 370 G C 0.755 175.474 174.900 -0.303 0.000 1.439 370 G CA 0.152 45.039 45.100 -0.356 0.000 1.056 370 G HN 0.398 nan 8.290 nan 0.000 0.555 371 T N -3.648 110.688 114.554 -0.364 0.000 3.084 371 T HA 0.633 4.983 4.350 0.000 0.000 0.270 371 T C 0.269 174.893 174.700 -0.127 0.000 1.008 371 T CA 0.623 62.597 62.100 -0.211 0.000 0.900 371 T CB 0.302 69.063 68.868 -0.179 0.000 1.084 371 T HN 1.106 nan 8.240 nan 0.000 0.538 372 A N 1.708 124.431 122.820 -0.161 0.000 2.556 372 A HA 0.872 5.192 4.320 0.000 0.000 0.294 372 A C -3.304 174.205 177.584 -0.125 0.000 1.091 372 A CA -2.025 50.004 52.037 -0.013 0.000 0.704 372 A CB 1.542 20.691 19.000 0.248 0.000 1.300 372 A HN 0.127 nan 8.150 nan 0.000 0.406 373 P HA 0.560 nan 4.420 nan 0.000 0.286 373 P C -0.583 176.688 177.300 -0.048 0.000 1.261 373 P CA -0.317 62.727 63.100 -0.093 0.000 0.821 373 P CB 0.834 32.490 31.700 -0.073 0.000 1.013 374 I N -0.658 119.765 120.570 -0.246 0.000 2.577 374 I HA 0.442 4.612 4.170 0.000 0.000 0.305 374 I C -0.251 175.785 176.117 -0.135 0.000 0.986 374 I CA -0.548 60.684 61.300 -0.113 0.000 1.189 374 I CB 1.396 39.222 38.000 -0.290 0.000 1.355 374 I HN 0.288 nan 8.210 nan 0.000 0.476 375 Y N 1.928 122.253 120.300 0.042 0.000 3.127 375 Y HA 0.075 4.625 4.550 0.000 0.000 0.196 375 Y C 2.070 177.953 175.900 -0.027 0.000 0.920 375 Y CA 0.915 59.024 58.100 0.014 0.000 1.664 375 Y CB -0.352 38.152 38.460 0.073 0.000 1.399 375 Y HN 0.674 nan 8.280 nan 0.000 0.435 376 N N 0.358 119.180 118.700 0.203 0.000 2.197 376 N HA -0.006 4.734 4.740 0.000 0.000 0.184 376 N C 0.379 175.909 175.510 0.034 0.000 1.030 376 N CA 0.757 53.865 53.050 0.098 0.000 0.851 376 N CB -0.963 37.582 38.487 0.097 0.000 1.003 376 N HN 0.080 nan 8.380 nan 0.000 0.430 377 V N 0.532 120.481 119.914 0.059 0.000 3.170 377 V HA 0.333 4.453 4.120 0.000 0.000 0.309 377 V C -0.177 175.895 176.094 -0.036 0.000 1.071 377 V CA -0.728 61.591 62.300 0.032 0.000 1.063 377 V CB 1.258 33.131 31.823 0.083 0.000 1.123 377 V HN 0.177 nan 8.190 nan 0.000 0.464 378 L N 3.109 124.295 121.223 -0.061 0.000 2.422 378 L HA 0.656 4.996 4.340 0.000 0.000 0.264 378 L C -2.656 174.180 176.870 -0.056 0.000 0.984 378 L CA -1.906 52.834 54.840 -0.168 0.000 0.819 378 L CB 2.357 44.211 42.059 -0.341 0.000 1.330 378 L HN 0.392 nan 8.230 nan 0.000 0.410 379 P HA 0.200 nan 4.420 nan 0.000 0.271 379 P C -0.824 176.554 177.300 0.130 0.000 1.218 379 P CA -0.197 62.965 63.100 0.104 0.000 0.780 379 P CB 0.362 32.198 31.700 0.227 0.000 0.901 380 T N 1.976 116.585 114.554 0.092 0.000 2.916 380 T HA 0.371 4.721 4.350 0.000 0.000 0.303 380 T C 0.192 174.966 174.700 0.123 0.000 1.025 380 T CA 0.481 62.640 62.100 0.099 0.000 1.142 380 T CB -0.140 68.763 68.868 0.059 0.000 0.947 380 T HN 0.467 nan 8.240 nan 0.000 0.544 381 T N 1.481 116.111 114.554 0.127 0.000 3.172 381 T HA 0.515 4.865 4.350 0.000 0.000 0.320 381 T C -0.999 173.747 174.700 0.076 0.000 1.085 381 T CA -0.858 61.309 62.100 0.112 0.000 1.052 381 T CB 0.814 69.770 68.868 0.147 0.000 1.107 381 T HN 0.596 nan 8.240 nan 0.000 0.458 382 S N 5.159 120.893 115.700 0.057 0.000 2.473 382 S HA 0.684 5.154 4.470 0.000 0.000 0.307 382 S C -0.284 174.336 174.600 0.033 0.000 1.094 382 S CA -0.926 57.300 58.200 0.044 0.000 1.070 382 S CB 1.307 64.531 63.200 0.040 0.000 1.019 382 S HN 0.916 nan 8.310 nan 0.000 0.480 383 L N 3.859 125.097 121.223 0.026 0.000 2.380 383 L HA 0.649 4.989 4.340 0.000 0.000 0.273 383 L C -1.279 175.603 176.870 0.021 0.000 1.138 383 L CA -0.326 54.525 54.840 0.018 0.000 0.832 383 L CB 0.796 42.862 42.059 0.012 0.000 1.124 383 L HN 0.665 nan 8.230 nan 0.000 0.454 384 V N 5.808 125.733 119.914 0.019 0.000 2.623 384 V HA 0.329 4.449 4.120 0.000 0.000 0.304 384 V C -0.544 175.559 176.094 0.015 0.000 1.054 384 V CA -0.659 61.652 62.300 0.019 0.000 0.882 384 V CB 1.865 33.700 31.823 0.020 0.000 1.002 384 V HN 0.578 nan 8.190 nan 0.000 0.424 385 L N 4.895 126.127 121.223 0.015 0.000 2.325 385 L HA 0.956 5.296 4.340 0.000 0.000 0.279 385 L C 0.757 177.633 176.870 0.011 0.000 1.054 385 L CA 1.699 56.545 54.840 0.011 0.000 0.804 385 L CB 0.954 43.018 42.059 0.010 0.000 1.200 385 L HN 1.094 nan 8.230 nan 0.000 0.436 386 G N 4.431 113.235 108.800 0.007 0.000 2.569 386 G HA2 -0.309 3.651 3.960 0.000 0.000 0.259 386 G HA3 -0.309 3.651 3.960 0.000 0.000 0.259 386 G C 0.641 175.546 174.900 0.009 0.000 1.263 386 G CA 0.396 45.500 45.100 0.007 0.000 0.928 386 G HN 0.765 nan 8.290 nan 0.000 0.572 387 K N 1.085 121.490 120.400 0.009 0.000 2.167 387 K HA -0.011 4.309 4.320 0.000 0.000 0.203 387 K C 1.608 178.214 176.600 0.011 0.000 1.052 387 K CA 1.636 57.928 56.287 0.009 0.000 0.956 387 K CB -0.042 32.462 32.500 0.007 0.000 0.735 387 K HN 0.641 nan 8.250 nan 0.000 0.451 388 N N -1.017 117.691 118.700 0.013 0.000 1.986 388 N HA -0.059 4.681 4.740 0.000 0.000 0.227 388 N C -0.514 175.007 175.510 0.018 0.000 1.387 388 N CA -0.192 52.867 53.050 0.015 0.000 0.810 388 N CB -0.048 38.447 38.487 0.014 0.000 1.140 388 N HN -0.087 nan 8.380 nan 0.000 0.504 389 Q N 1.478 121.289 119.800 0.018 0.000 2.388 389 Q HA 0.055 4.395 4.340 0.000 0.000 0.246 389 Q C -0.365 175.648 176.000 0.022 0.000 1.246 389 Q CA 0.389 56.205 55.803 0.021 0.000 0.895 389 Q CB -0.010 28.741 28.738 0.022 0.000 1.510 389 Q HN 0.235 nan 8.270 nan 0.000 0.503 390 T N 2.655 117.223 114.554 0.023 0.000 2.723 390 T HA 0.273 4.623 4.350 0.000 0.000 0.297 390 T C 1.034 175.750 174.700 0.027 0.000 0.925 390 T CA -0.478 61.637 62.100 0.025 0.000 1.030 390 T CB 0.280 69.163 68.868 0.025 0.000 0.905 390 T HN 0.555 nan 8.240 nan 0.000 0.502 391 L N 3.858 125.096 121.223 0.026 0.000 2.209 391 L HA 0.444 4.784 4.340 0.000 0.000 0.207 391 L C 1.300 178.187 176.870 0.028 0.000 1.094 391 L CA 0.195 55.051 54.840 0.027 0.000 0.790 391 L CB -0.381 41.693 42.059 0.024 0.000 0.932 391 L HN 0.761 nan 8.230 nan 0.000 0.447 392 A N -0.515 122.322 122.820 0.028 0.000 2.608 392 A HA 0.606 4.926 4.320 0.000 0.000 0.292 392 A C -0.710 176.896 177.584 0.036 0.000 1.066 392 A CA -0.214 51.843 52.037 0.032 0.000 0.676 392 A CB 1.330 20.348 19.000 0.029 0.000 1.277 392 A HN 0.021 nan 8.150 nan 0.000 0.413 393 T N -0.666 113.914 114.554 0.044 0.000 2.886 393 T HA 0.711 5.061 4.350 0.000 0.000 0.292 393 T C -0.724 174.015 174.700 0.064 0.000 1.012 393 T CA -0.396 61.735 62.100 0.052 0.000 0.982 393 T CB 0.666 69.564 68.868 0.050 0.000 1.018 393 T HN 0.599 nan 8.240 nan 0.000 0.451 394 I N 2.642 123.259 120.570 0.079 0.000 2.331 394 I HA 0.521 4.691 4.170 0.000 0.000 0.292 394 I C 1.223 177.408 176.117 0.112 0.000 0.998 394 I CA -1.034 60.328 61.300 0.102 0.000 1.267 394 I CB 1.082 39.161 38.000 0.132 0.000 1.386 394 I HN 1.012 nan 8.210 nan 0.000 0.476 395 K N 4.308 124.771 120.400 0.105 0.000 2.402 395 K HA 0.403 4.724 4.320 0.000 0.000 0.265 395 K C 0.384 177.040 176.600 0.094 0.000 0.978 395 K CA 0.352 56.695 56.287 0.094 0.000 0.913 395 K CB 0.069 32.627 32.500 0.096 0.000 0.954 395 K HN 0.833 nan 8.250 nan 0.000 0.511 396 A N 1.400 124.263 122.820 0.071 0.000 3.016 396 A HA 0.546 4.866 4.320 0.000 0.000 0.303 396 A C 0.745 178.357 177.584 0.046 0.000 1.507 396 A CA 0.224 52.294 52.037 0.055 0.000 1.196 396 A CB -1.291 17.735 19.000 0.043 0.000 1.169 396 A HN 1.362 nan 8.150 nan 0.000 0.544 397 K N 0.732 121.160 120.400 0.046 0.000 2.543 397 K HA 0.388 4.709 4.320 0.000 0.000 0.279 397 K C 0.140 176.758 176.600 0.031 0.000 1.001 397 K CA 0.864 57.178 56.287 0.043 0.000 1.088 397 K CB -0.724 31.801 32.500 0.042 0.000 0.863 397 K HN 1.396 nan 8.250 nan 0.000 0.488 398 E N 1.158 121.381 120.200 0.039 0.000 2.081 398 E HA 0.495 4.845 4.350 0.000 0.000 0.276 398 E C 1.010 177.632 176.600 0.036 0.000 0.950 398 E CA 0.347 56.770 56.400 0.037 0.000 0.776 398 E CB -0.656 29.067 29.700 0.037 0.000 1.094 398 E HN 2.158 nan 8.360 nan 0.000 0.402 399 N N -0.167 118.554 118.700 0.035 0.000 2.732 399 N HA -0.287 4.453 4.740 0.000 0.000 0.250 399 N C 1.496 177.028 175.510 0.036 0.000 1.097 399 N CA 3.036 56.108 53.050 0.037 0.000 0.812 399 N CB -2.409 36.100 38.487 0.037 0.000 1.148 399 N HN 1.628 nan 8.380 nan 0.000 0.572 400 Q N -0.890 118.931 119.800 0.035 0.000 2.389 400 Q HA 0.575 4.915 4.340 0.000 0.000 0.204 400 Q C 1.428 177.456 176.000 0.046 0.000 0.944 400 Q CA 1.001 56.830 55.803 0.044 0.000 0.908 400 Q CB 0.280 29.049 28.738 0.053 0.000 1.002 400 Q HN 1.222 nan 8.270 nan 0.000 0.493 401 L N 1.600 122.832 121.223 0.015 0.000 2.358 401 L HA 0.251 4.591 4.340 0.000 0.000 0.274 401 L C 0.126 176.996 176.870 -0.001 0.000 1.136 401 L CA -0.147 54.681 54.840 -0.020 0.000 0.970 401 L CB 0.625 42.584 42.059 -0.166 0.000 1.314 401 L HN 0.234 nan 8.230 nan 0.000 0.427 402 S N 1.857 117.584 115.700 0.045 0.000 2.603 402 S HA 0.031 4.502 4.470 0.000 0.000 0.220 402 S C 0.611 175.249 174.600 0.063 0.000 0.967 402 S CA 0.122 58.358 58.200 0.059 0.000 0.920 402 S CB -0.017 63.220 63.200 0.063 0.000 0.773 402 S HN 0.665 nan 8.310 nan 0.000 0.529 403 Q N 0.080 119.906 119.800 0.043 0.000 2.162 403 Q HA 0.623 4.963 4.340 0.000 0.000 0.197 403 Q C -0.734 175.210 176.000 -0.093 0.000 1.013 403 Q CA -0.246 55.580 55.803 0.037 0.000 1.040 403 Q CB 0.573 29.420 28.738 0.182 0.000 1.114 403 Q HN 0.130 nan 8.270 nan 0.000 0.547 404 I N 0.430 120.924 120.570 -0.126 0.000 2.608 404 I HA 0.285 4.455 4.170 0.000 0.000 0.295 404 I C -1.435 174.517 176.117 -0.274 0.000 1.049 404 I CA -0.567 60.550 61.300 -0.307 0.000 1.063 404 I CB 1.850 39.648 38.000 -0.337 0.000 1.248 404 I HN 0.315 nan 8.210 nan 0.000 0.424 405 L N 6.174 127.177 121.223 -0.366 0.000 2.356 405 L HA 0.803 5.143 4.340 0.000 0.000 0.264 405 L C -0.006 176.711 176.870 -0.255 0.000 1.029 405 L CA -0.288 54.397 54.840 -0.258 0.000 0.897 405 L CB 0.153 42.037 42.059 -0.291 0.000 1.256 405 L HN 0.704 nan 8.230 nan 0.000 0.444 406 A N 5.706 128.416 122.820 -0.184 0.000 2.304 406 A HA 0.779 5.099 4.320 0.000 0.000 0.271 406 A C -2.441 175.063 177.584 -0.133 0.000 1.091 406 A CA -1.383 50.562 52.037 -0.153 0.000 0.812 406 A CB -0.266 18.674 19.000 -0.100 0.000 1.056 406 A HN 0.593 nan 8.150 nan 0.000 0.489 407 P HA 0.028 nan 4.420 nan 0.000 0.266 407 P C 0.233 177.478 177.300 -0.091 0.000 1.193 407 P CA 0.824 63.847 63.100 -0.128 0.000 0.770 407 P CB 0.225 31.853 31.700 -0.120 0.000 0.836 408 N N 0.359 119.001 118.700 -0.096 0.000 2.741 408 N HA -0.193 4.547 4.740 0.000 0.000 0.251 408 N C -0.730 174.750 175.510 -0.049 0.000 1.112 408 N CA 0.888 53.898 53.050 -0.067 0.000 0.750 408 N CB -1.586 36.885 38.487 -0.027 0.000 1.119 408 N HN 0.374 nan 8.380 nan 0.000 0.561 409 N N -0.697 117.953 118.700 -0.083 0.000 2.381 409 N HA 0.451 5.191 4.740 0.000 0.000 0.294 409 N C -1.079 174.384 175.510 -0.078 0.000 1.216 409 N CA -0.209 52.836 53.050 -0.007 0.000 0.803 409 N CB 0.546 39.042 38.487 0.015 0.000 1.372 409 N HN 0.090 nan 8.380 nan 0.000 0.500 410 Y N 0.198 120.519 120.300 0.035 0.000 2.420 410 Y HA 0.389 4.939 4.550 0.000 0.000 0.334 410 Y C -0.559 175.416 175.900 0.125 0.000 1.094 410 Y CA -0.519 57.614 58.100 0.055 0.000 1.126 410 Y CB 1.251 39.721 38.460 0.017 0.000 1.217 410 Y HN 0.386 nan 8.280 nan 0.000 0.462 411 Y N 4.594 124.994 120.300 0.167 0.000 2.329 411 Y HA 0.550 5.100 4.550 0.000 0.000 0.328 411 Y C -3.035 172.971 175.900 0.176 0.000 0.992 411 Y CA -2.922 55.256 58.100 0.130 0.000 1.151 411 Y CB 1.713 40.215 38.460 0.070 0.000 1.150 411 Y HN 0.373 nan 8.280 nan 0.000 0.450 412 P HA 0.295 nan 4.420 nan 0.000 0.279 412 P C -0.625 176.630 177.300 -0.074 0.000 1.252 412 P CA -0.350 62.509 63.100 -0.403 0.000 0.811 412 P CB 1.034 32.462 31.700 -0.455 0.000 1.035 413 S N 1.288 116.978 115.700 -0.016 0.000 2.549 413 S HA -0.036 4.434 4.470 0.000 0.000 0.278 413 S C 0.727 175.299 174.600 -0.047 0.000 1.344 413 S CA 0.043 58.254 58.200 0.018 0.000 1.025 413 S CB -0.141 63.071 63.200 0.020 0.000 0.851 413 S HN 0.312 nan 8.310 nan 0.000 0.530 414 K N 3.029 123.381 120.400 -0.081 0.000 3.006 414 K HA 0.071 4.391 4.320 0.000 0.000 0.265 414 K C 0.365 176.911 176.600 -0.091 0.000 1.279 414 K CA -0.015 56.184 56.287 -0.146 0.000 1.229 414 K CB -1.038 31.319 32.500 -0.238 0.000 1.555 414 K HN 0.714 nan 8.250 nan 0.000 0.300 415 N N -0.496 118.163 118.700 -0.068 0.000 1.961 415 N HA 0.002 4.742 4.740 0.000 0.000 0.219 415 N C -0.571 174.911 175.510 -0.046 0.000 1.432 415 N CA -0.204 52.816 53.050 -0.050 0.000 0.747 415 N CB -0.238 38.227 38.487 -0.035 0.000 1.121 415 N HN 0.074 nan 8.380 nan 0.000 0.575 416 L N 0.847 122.036 121.223 -0.058 0.000 2.370 416 L HA 0.886 5.226 4.340 0.000 0.000 0.266 416 L C 0.370 177.197 176.870 -0.072 0.000 1.002 416 L CA -1.388 53.416 54.840 -0.060 0.000 0.818 416 L CB 1.956 43.974 42.059 -0.069 0.000 1.325 416 L HN 0.131 nan 8.230 nan 0.000 0.418 417 A N 2.802 125.584 122.820 -0.063 0.000 2.555 417 A HA 0.361 4.681 4.320 0.000 0.000 0.233 417 A C -2.254 175.283 177.584 -0.079 0.000 1.060 417 A CA -0.362 51.638 52.037 -0.062 0.000 0.759 417 A CB -0.734 18.237 19.000 -0.049 0.000 0.995 417 A HN 0.463 nan 8.150 nan 0.000 0.506 418 P HA 0.334 nan 4.420 nan 0.000 0.293 418 P C -0.355 176.906 177.300 -0.065 0.000 1.298 418 P CA -0.411 62.645 63.100 -0.073 0.000 0.757 418 P CB 0.330 31.995 31.700 -0.059 0.000 1.262 419 I N -0.394 120.146 120.570 -0.049 0.000 2.440 419 I HA 0.393 4.563 4.170 0.000 0.000 0.294 419 I C 0.454 176.562 176.117 -0.014 0.000 0.995 419 I CA -0.910 60.381 61.300 -0.016 0.000 1.306 419 I CB 1.153 39.179 38.000 0.043 0.000 1.407 419 I HN 0.261 nan 8.210 nan 0.000 0.501 420 A N 7.057 129.876 122.820 -0.003 0.000 2.328 420 A HA 0.556 4.876 4.320 0.000 0.000 0.284 420 A C -0.523 177.062 177.584 0.002 0.000 1.160 420 A CA -0.391 51.642 52.037 -0.007 0.000 0.818 420 A CB 0.416 19.412 19.000 -0.007 0.000 1.087 420 A HN 0.721 nan 8.150 nan 0.000 0.504 421 L N 3.803 125.022 121.223 -0.007 0.000 2.314 421 L HA 0.269 4.609 4.340 0.000 0.000 0.275 421 L C 0.195 177.064 176.870 -0.001 0.000 1.068 421 L CA -0.427 54.412 54.840 -0.002 0.000 0.894 421 L CB 0.373 42.425 42.059 -0.012 0.000 1.275 421 L HN 0.855 nan 8.230 nan 0.000 0.432 422 N N 1.622 120.324 118.700 0.004 0.000 2.804 422 N HA 0.221 4.961 4.740 0.000 0.000 0.233 422 N C 0.406 175.919 175.510 0.006 0.000 1.020 422 N CA 0.105 53.156 53.050 0.001 0.000 1.164 422 N CB 0.037 38.521 38.487 -0.004 0.000 1.571 422 N HN 0.455 nan 8.380 nan 0.000 0.551 423 A N 0.590 123.416 122.820 0.009 0.000 2.340 423 A HA 0.494 4.814 4.320 0.000 0.000 0.268 423 A C 1.182 178.782 177.584 0.026 0.000 1.100 423 A CA 0.396 52.442 52.037 0.015 0.000 0.803 423 A CB 0.213 19.220 19.000 0.011 0.000 1.043 423 A HN 0.414 nan 8.150 nan 0.000 0.488 424 Q N 0.201 120.020 119.800 0.030 0.000 2.230 424 Q HA 0.269 4.610 4.340 0.000 0.000 0.202 424 Q C 0.740 176.768 176.000 0.047 0.000 0.963 424 Q CA 2.053 57.877 55.803 0.036 0.000 0.866 424 Q CB -1.136 27.623 28.738 0.035 0.000 0.931 424 Q HN 1.310 nan 8.270 nan 0.000 0.452 425 D N -1.990 118.443 120.400 0.055 0.000 2.450 425 D HA 0.479 5.119 4.640 0.000 0.000 0.238 425 D C 0.560 176.913 176.300 0.088 0.000 1.020 425 D CA 0.252 54.297 54.000 0.074 0.000 1.010 425 D CB 0.632 41.483 40.800 0.085 0.000 1.342 425 D HN 0.439 nan 8.370 nan 0.000 0.530 426 D N -1.581 118.887 120.400 0.114 0.000 2.363 426 D HA 0.262 4.902 4.640 0.000 0.000 0.220 426 D C 1.030 177.445 176.300 0.191 0.000 0.994 426 D CA 0.985 55.064 54.000 0.131 0.000 0.890 426 D CB -0.160 40.718 40.800 0.131 0.000 0.906 426 D HN 0.419 nan 8.370 nan 0.000 0.530 427 F N -0.037 119.928 119.950 0.026 0.000 2.455 427 F HA 0.175 4.702 4.527 0.000 0.000 0.278 427 F C 1.163 176.975 175.800 0.020 0.000 0.887 427 F CA 0.607 58.621 58.000 0.023 0.000 1.104 427 F CB 0.616 39.629 39.000 0.021 0.000 0.949 427 F HN 0.071 nan 8.300 nan 0.000 0.750 428 S N 1.226 117.052 115.700 0.210 0.000 2.549 428 S HA 0.141 4.611 4.470 0.000 0.000 0.283 428 S C 0.566 175.175 174.600 0.014 0.000 1.320 428 S CA 0.031 58.296 58.200 0.108 0.000 1.058 428 S CB 0.855 64.129 63.200 0.125 0.000 0.882 428 S HN 0.370 nan 8.310 nan 0.000 0.498 429 S N 1.242 116.929 115.700 -0.021 0.000 2.930 429 S HA 0.191 4.661 4.470 0.000 0.000 0.257 429 S C 0.523 175.121 174.600 -0.003 0.000 1.208 429 S CA -0.414 57.769 58.200 -0.029 0.000 1.233 429 S CB -1.462 61.709 63.200 -0.049 0.000 0.900 429 S HN 0.968 nan 8.310 nan 0.000 0.472 430 T N 0.244 114.806 114.554 0.013 0.000 2.738 430 T HA 0.487 4.837 4.350 0.000 0.000 0.298 430 T C -2.836 171.875 174.700 0.017 0.000 0.962 430 T CA -2.438 59.673 62.100 0.019 0.000 0.972 430 T CB 0.559 69.445 68.868 0.029 0.000 0.928 430 T HN 0.016 nan 8.240 nan 0.000 0.474 431 P HA 0.134 nan 4.420 nan 0.000 0.269 431 P C 0.010 177.320 177.300 0.017 0.000 1.211 431 P CA -0.381 62.725 63.100 0.011 0.000 0.781 431 P CB 0.364 32.069 31.700 0.007 0.000 0.877 432 I N 1.441 122.021 120.570 0.017 0.000 2.406 432 I HA 0.047 4.217 4.170 0.000 0.000 0.293 432 I C 0.734 176.867 176.117 0.027 0.000 1.101 432 I CA 0.182 61.495 61.300 0.022 0.000 1.334 432 I CB -0.501 37.511 38.000 0.019 0.000 1.421 432 I HN 0.257 nan 8.210 nan 0.000 0.513 433 T N 6.239 120.812 114.554 0.032 0.000 2.881 433 T HA 0.623 4.973 4.350 0.000 0.000 0.278 433 T C -0.141 174.591 174.700 0.052 0.000 0.982 433 T CA -0.765 61.359 62.100 0.039 0.000 0.989 433 T CB 1.929 70.818 68.868 0.036 0.000 1.058 433 T HN 0.532 nan 8.240 nan 0.000 0.529 434 M N 3.036 122.676 119.600 0.068 0.000 2.331 434 M HA 0.208 4.688 4.480 0.000 0.000 0.228 434 M C -1.054 175.312 176.300 0.109 0.000 0.986 434 M CA -0.768 54.587 55.300 0.092 0.000 0.972 434 M CB 1.146 33.819 32.600 0.122 0.000 2.359 434 M HN 0.862 nan 8.290 nan 0.000 0.459 435 N N 2.284 121.046 118.700 0.103 0.000 2.260 435 N HA -0.025 4.715 4.740 0.000 0.000 0.230 435 N C 0.504 176.117 175.510 0.171 0.000 1.323 435 N CA 0.170 53.294 53.050 0.124 0.000 0.897 435 N CB 0.323 38.876 38.487 0.110 0.000 1.146 435 N HN 0.605 nan 8.380 nan 0.000 0.460 436 Y N 0.435 120.777 120.300 0.069 0.000 2.070 436 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 436 Y C 1.674 177.656 175.900 0.137 0.000 1.148 436 Y CA 2.285 60.436 58.100 0.085 0.000 1.125 436 Y CB -0.714 37.772 38.460 0.042 0.000 0.975 436 Y HN 0.720 nan 8.280 nan 0.000 0.492 437 N N -0.352 118.502 118.700 0.257 0.000 2.091 437 N HA -0.285 4.455 4.740 0.000 0.000 0.193 437 N C 1.815 177.363 175.510 0.064 0.000 1.021 437 N CA 1.667 54.806 53.050 0.149 0.000 0.862 437 N CB -0.257 38.322 38.487 0.153 0.000 1.018 437 N HN 0.552 nan 8.380 nan 0.000 0.429 438 Q N 0.001 119.851 119.800 0.084 0.000 1.993 438 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 438 Q C 1.860 177.896 176.000 0.060 0.000 0.984 438 Q CA 1.445 57.288 55.803 0.066 0.000 0.837 438 Q CB -0.264 28.521 28.738 0.078 0.000 0.902 438 Q HN 0.386 nan 8.270 nan 0.000 0.423 439 F N 1.162 121.075 119.950 -0.062 0.000 2.154 439 F HA -0.258 4.269 4.527 0.000 0.000 0.301 439 F C 1.742 177.503 175.800 -0.064 0.000 1.087 439 F CA 1.255 59.217 58.000 -0.064 0.000 1.274 439 F CB -0.082 38.855 39.000 -0.106 0.000 1.009 439 F HN 0.017 nan 8.300 nan 0.000 0.485 440 L N -0.076 121.170 121.223 0.038 0.000 1.994 440 L HA -0.232 4.108 4.340 0.000 0.000 0.208 440 L C 2.533 179.374 176.870 -0.050 0.000 1.071 440 L CA 1.986 56.812 54.840 -0.023 0.000 0.745 440 L CB -0.910 41.100 42.059 -0.082 0.000 0.892 440 L HN 0.206 nan 8.230 nan 0.000 0.431 441 E N 0.399 120.578 120.200 -0.034 0.000 2.086 441 E HA -0.319 4.031 4.350 0.000 0.000 0.200 441 E C 2.196 178.763 176.600 -0.056 0.000 1.012 441 E CA 1.875 58.256 56.400 -0.032 0.000 0.812 441 E CB -0.137 29.557 29.700 -0.011 0.000 0.743 441 E HN 0.290 nan 8.360 nan 0.000 0.453 442 L N 1.429 122.602 121.223 -0.083 0.000 2.083 442 L HA -0.175 4.165 4.340 0.000 0.000 0.209 442 L C 2.209 179.046 176.870 -0.055 0.000 1.083 442 L CA 2.179 56.969 54.840 -0.083 0.000 0.752 442 L CB -0.488 41.480 42.059 -0.152 0.000 0.899 442 L HN 0.204 nan 8.230 nan 0.000 0.433 443 E N -0.543 119.586 120.200 -0.119 0.000 2.150 443 E HA -0.271 4.079 4.350 0.000 0.000 0.193 443 E C 2.133 178.599 176.600 -0.222 0.000 0.985 443 E CA 0.996 57.315 56.400 -0.135 0.000 0.814 443 E CB -0.037 29.639 29.700 -0.039 0.000 0.752 443 E HN 0.561 nan 8.360 nan 0.000 0.466 444 K N -0.071 120.248 120.400 -0.134 0.000 2.167 444 K HA -0.077 4.243 4.320 0.000 0.000 0.203 444 K C 1.990 178.519 176.600 -0.119 0.000 1.052 444 K CA 1.652 57.864 56.287 -0.125 0.000 0.956 444 K CB 0.103 32.555 32.500 -0.080 0.000 0.735 444 K HN 0.186 nan 8.250 nan 0.000 0.451 445 T N -2.777 111.723 114.554 -0.089 0.000 3.000 445 T HA 0.154 4.505 4.350 0.000 0.000 0.248 445 T C 0.315 174.985 174.700 -0.050 0.000 1.034 445 T CA -0.167 61.895 62.100 -0.064 0.000 1.060 445 T CB 0.057 68.903 68.868 -0.036 0.000 0.983 445 T HN 0.161 nan 8.240 nan 0.000 0.482 446 K N 2.057 122.434 120.400 -0.037 0.000 3.077 446 K HA -0.196 4.124 4.320 0.000 0.000 0.264 446 K C -0.367 176.269 176.600 0.059 0.000 1.008 446 K CA 0.872 57.180 56.287 0.035 0.000 0.740 446 K CB -1.640 30.840 32.500 -0.033 0.000 1.273 446 K HN 0.924 nan 8.250 nan 0.000 0.477 447 Q N -0.812 119.011 119.800 0.038 0.000 2.426 447 Q HA 0.700 5.040 4.340 0.000 0.000 0.278 447 Q C -1.274 174.740 176.000 0.023 0.000 1.007 447 Q CA -1.246 54.578 55.803 0.035 0.000 0.850 447 Q CB 1.569 30.322 28.738 0.025 0.000 1.427 447 Q HN 0.117 nan 8.270 nan 0.000 0.391 448 L N 0.693 121.930 121.223 0.024 0.000 2.283 448 L HA 0.742 5.082 4.340 0.000 0.000 0.259 448 L C -0.531 176.352 176.870 0.021 0.000 1.027 448 L CA -1.095 53.756 54.840 0.017 0.000 0.828 448 L CB 2.378 44.445 42.059 0.013 0.000 1.380 448 L HN 0.697 nan 8.230 nan 0.000 0.425 449 R N 0.866 121.378 120.500 0.020 0.000 2.637 449 R HA 0.727 5.067 4.340 0.000 0.000 0.291 449 R C -1.693 174.622 176.300 0.026 0.000 0.963 449 R CA -0.606 55.509 56.100 0.025 0.000 0.901 449 R CB 1.439 31.752 30.300 0.023 0.000 1.160 449 R HN 0.579 nan 8.270 nan 0.000 0.457 450 L N 4.246 125.490 121.223 0.034 0.000 2.388 450 L HA 0.346 4.686 4.340 0.000 0.000 0.267 450 L C -1.145 175.756 176.870 0.052 0.000 0.995 450 L CA -0.795 54.065 54.840 0.034 0.000 0.864 450 L CB 1.776 43.847 42.059 0.020 0.000 1.216 450 L HN 0.560 nan 8.230 nan 0.000 0.430 451 D N 1.981 122.410 120.400 0.049 0.000 2.225 451 D HA 0.417 5.057 4.640 0.000 0.000 0.248 451 D C -0.144 176.199 176.300 0.073 0.000 1.096 451 D CA 0.042 54.077 54.000 0.058 0.000 0.863 451 D CB 2.066 42.892 40.800 0.043 0.000 1.156 451 D HN 0.280 nan 8.370 nan 0.000 0.450 452 T N 1.396 116.005 114.554 0.093 0.000 2.876 452 T HA 0.355 4.705 4.350 0.000 0.000 0.289 452 T C -0.188 174.566 174.700 0.090 0.000 1.014 452 T CA -0.977 61.193 62.100 0.116 0.000 0.986 452 T CB 1.792 70.765 68.868 0.176 0.000 1.021 452 T HN 0.353 nan 8.240 nan 0.000 0.458 453 D N 1.119 121.556 120.400 0.060 0.000 2.506 453 D HA 0.173 4.813 4.640 0.000 0.000 0.272 453 D C 0.181 176.416 176.300 -0.110 0.000 1.214 453 D CA -0.737 53.259 54.000 -0.007 0.000 1.067 453 D CB 0.772 41.559 40.800 -0.022 0.000 1.117 453 D HN 0.428 nan 8.370 nan 0.000 0.578 454 Q N -0.705 118.943 119.800 -0.252 0.000 2.201 454 Q HA 0.217 4.557 4.340 0.000 0.000 0.236 454 Q C -0.200 175.296 176.000 -0.840 0.000 0.857 454 Q CA -0.276 55.120 55.803 -0.678 0.000 1.025 454 Q CB 1.025 29.546 28.738 -0.361 0.000 1.124 454 Q HN 0.274 nan 8.270 nan 0.000 0.473 455 V N 1.781 121.417 119.914 -0.463 0.000 2.149 455 V HA 0.125 4.245 4.120 0.000 0.000 0.245 455 V C -0.684 175.321 176.094 -0.148 0.000 1.349 455 V CA 0.027 62.184 62.300 -0.238 0.000 1.289 455 V CB -0.936 30.840 31.823 -0.079 0.000 1.401 455 V HN 0.223 nan 8.190 nan 0.000 0.501 456 Y N 3.400 123.743 120.300 0.072 0.000 2.356 456 Y HA 0.633 5.183 4.550 0.000 0.000 0.341 456 Y C 1.492 177.499 175.900 0.178 0.000 1.343 456 Y CA -0.477 57.662 58.100 0.065 0.000 1.570 456 Y CB 0.489 38.917 38.460 -0.053 0.000 1.558 456 Y HN 0.510 nan 8.280 nan 0.000 0.557 457 G N -0.088 108.962 108.800 0.417 0.000 2.624 457 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 457 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 457 G C -0.755 174.348 174.900 0.339 0.000 1.506 457 G CA -0.862 44.424 45.100 0.310 0.000 1.072 457 G HN 0.698 nan 8.290 nan 0.000 0.568 458 N N -1.427 117.399 118.700 0.210 0.000 2.405 458 N HA 0.480 5.220 4.740 0.000 0.000 0.269 458 N C -0.530 175.031 175.510 0.085 0.000 1.249 458 N CA -0.415 52.687 53.050 0.085 0.000 0.974 458 N CB 1.214 39.712 38.487 0.018 0.000 1.204 458 N HN 0.237 nan 8.380 nan 0.000 0.565 459 I N 0.360 120.859 120.570 -0.118 0.000 2.530 459 I HA 0.412 4.582 4.170 0.000 0.000 0.297 459 I C -0.308 175.732 176.117 -0.127 0.000 1.011 459 I CA -1.051 60.150 61.300 -0.165 0.000 1.107 459 I CB 1.790 39.441 38.000 -0.581 0.000 1.285 459 I HN 0.449 nan 8.210 nan 0.000 0.436 460 A N 3.920 126.697 122.820 -0.073 0.000 2.354 460 A HA 0.518 4.838 4.320 0.000 0.000 0.281 460 A C -0.018 177.585 177.584 0.031 0.000 1.174 460 A CA -0.051 51.887 52.037 -0.166 0.000 0.828 460 A CB 0.435 19.217 19.000 -0.362 0.000 1.099 460 A HN 0.699 nan 8.150 nan 0.000 0.516 461 T N 1.504 116.061 114.554 0.004 0.000 2.918 461 T HA 0.508 4.858 4.350 0.000 0.000 0.286 461 T C -0.989 173.784 174.700 0.123 0.000 1.026 461 T CA -0.303 61.853 62.100 0.093 0.000 1.031 461 T CB 0.569 69.462 68.868 0.042 0.000 1.046 461 T HN 0.494 nan 8.240 nan 0.000 0.479 462 Y N 4.285 124.616 120.300 0.051 0.000 2.327 462 Y HA 0.488 5.039 4.550 0.000 0.000 0.336 462 Y C 0.151 176.020 175.900 -0.051 0.000 1.035 462 Y CA -0.705 57.368 58.100 -0.045 0.000 1.165 462 Y CB 0.722 39.098 38.460 -0.141 0.000 1.181 462 Y HN 0.534 nan 8.280 nan 0.000 0.494 463 N N 6.023 124.403 118.700 -0.533 0.000 2.485 463 N HA 0.103 4.843 4.740 0.000 0.000 0.243 463 N C 0.080 175.349 175.510 -0.402 0.000 0.987 463 N CA -0.095 52.786 53.050 -0.281 0.000 0.940 463 N CB 0.025 38.397 38.487 -0.191 0.000 1.122 463 N HN 0.761 nan 8.380 nan 0.000 0.509 464 F N 1.250 121.183 119.950 -0.028 0.000 2.250 464 F HA -0.160 4.367 4.527 0.000 0.000 0.301 464 F C 1.988 177.803 175.800 0.025 0.000 1.077 464 F CA 0.890 58.973 58.000 0.139 0.000 1.348 464 F CB 0.299 39.421 39.000 0.203 0.000 1.040 464 F HN 0.468 nan 8.300 nan 0.000 0.509 465 E N 0.318 120.597 120.200 0.131 0.000 2.051 465 E HA -0.186 4.164 4.350 0.000 0.000 0.192 465 E C 1.414 178.024 176.600 0.016 0.000 0.991 465 E CA 1.612 58.054 56.400 0.069 0.000 0.799 465 E CB -0.602 29.119 29.700 0.036 0.000 0.748 465 E HN 0.555 nan 8.360 nan 0.000 0.449 466 N N -1.875 116.791 118.700 -0.056 0.000 2.118 466 N HA 0.117 4.857 4.740 0.000 0.000 0.226 466 N C 0.971 176.402 175.510 -0.132 0.000 1.305 466 N CA 0.662 53.674 53.050 -0.065 0.000 0.890 466 N CB 0.795 39.249 38.487 -0.055 0.000 1.118 466 N HN 0.159 nan 8.380 nan 0.000 0.511 467 G N 1.018 109.632 108.800 -0.310 0.000 2.136 467 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 467 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 467 G C -0.221 174.363 174.900 -0.526 0.000 0.989 467 G CA 0.135 44.900 45.100 -0.558 0.000 0.682 467 G HN 0.642 nan 8.290 nan 0.000 0.522 468 R N 0.157 120.413 120.500 -0.407 0.000 2.340 468 R HA 0.476 4.817 4.340 0.000 0.000 0.300 468 R C 0.049 176.207 176.300 -0.236 0.000 1.069 468 R CA -0.457 55.502 56.100 -0.235 0.000 0.984 468 R CB 0.747 30.960 30.300 -0.145 0.000 1.003 468 R HN 0.060 nan 8.270 nan 0.000 0.459 469 V N 6.429 126.275 119.914 -0.114 0.000 2.322 469 V HA 0.251 4.371 4.120 0.000 0.000 0.258 469 V C 0.375 176.420 176.094 -0.081 0.000 1.074 469 V CA -0.157 62.112 62.300 -0.053 0.000 0.909 469 V CB 0.441 32.285 31.823 0.036 0.000 1.090 469 V HN 0.680 nan 8.190 nan 0.000 0.486 470 R N 3.377 123.819 120.500 -0.097 0.000 2.514 470 R HA 0.587 4.927 4.340 0.000 0.000 0.301 470 R C -0.892 175.321 176.300 -0.145 0.000 0.962 470 R CA -0.712 55.322 56.100 -0.110 0.000 0.882 470 R CB 1.963 32.214 30.300 -0.081 0.000 1.143 470 R HN 0.465 nan 8.270 nan 0.000 0.452 471 V N 4.246 124.047 119.914 -0.188 0.000 2.409 471 V HA -0.035 4.085 4.120 0.000 0.000 0.270 471 V C 0.212 176.236 176.094 -0.115 0.000 1.019 471 V CA 0.117 62.294 62.300 -0.205 0.000 1.066 471 V CB 0.380 32.086 31.823 -0.195 0.000 1.021 471 V HN 0.663 nan 8.190 nan 0.000 0.476 472 D N 4.402 124.737 120.400 -0.108 0.000 2.343 472 D HA 0.093 4.733 4.640 0.000 0.000 0.255 472 D C 1.375 177.629 176.300 -0.076 0.000 1.187 472 D CA -0.036 53.913 54.000 -0.084 0.000 0.875 472 D CB 1.577 42.324 40.800 -0.088 0.000 1.136 472 D HN 0.672 nan 8.370 nan 0.000 0.469 473 T N 0.380 114.901 114.554 -0.056 0.000 3.148 473 T HA 0.156 4.506 4.350 0.000 0.000 0.253 473 T C 1.573 176.245 174.700 -0.047 0.000 1.134 473 T CA 0.181 62.257 62.100 -0.041 0.000 1.051 473 T CB 0.264 69.116 68.868 -0.027 0.000 0.959 473 T HN 0.349 nan 8.240 nan 0.000 0.525 474 G N 1.838 110.599 108.800 -0.065 0.000 2.510 474 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 474 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 474 G C 0.711 175.556 174.900 -0.092 0.000 1.151 474 G CA 0.085 45.142 45.100 -0.072 0.000 0.817 474 G HN 0.643 nan 8.290 nan 0.000 0.534 475 S N 0.674 116.301 115.700 -0.122 0.000 2.438 475 S HA 0.507 4.977 4.470 0.000 0.000 0.293 475 S C -0.652 173.835 174.600 -0.188 0.000 1.141 475 S CA -0.919 57.177 58.200 -0.174 0.000 1.080 475 S CB 1.773 64.833 63.200 -0.232 0.000 0.978 475 S HN 0.264 nan 8.310 nan 0.000 0.479 476 N N 2.354 120.960 118.700 -0.157 0.000 2.296 476 N HA 0.177 4.917 4.740 0.000 0.000 0.294 476 N C -0.215 175.269 175.510 -0.043 0.000 1.033 476 N CA -0.732 52.268 53.050 -0.082 0.000 0.839 476 N CB 1.158 39.645 38.487 -0.000 0.000 1.395 476 N HN 0.780 nan 8.380 nan 0.000 0.479 477 W N 1.955 123.300 121.300 0.075 0.000 2.359 477 W HA -0.073 4.587 4.660 0.000 0.000 0.275 477 W C 1.926 178.478 176.519 0.056 0.000 1.217 477 W CA 0.419 57.828 57.345 0.108 0.000 1.196 477 W CB 0.163 29.764 29.460 0.234 0.000 1.129 477 W HN 0.513 nan 8.180 nan 0.000 0.566 478 S N -0.293 115.536 115.700 0.215 0.000 2.607 478 S HA -0.063 4.407 4.470 0.000 0.000 0.224 478 S C 1.165 175.803 174.600 0.063 0.000 0.969 478 S CA 0.761 59.024 58.200 0.105 0.000 0.927 478 S CB -0.149 63.084 63.200 0.056 0.000 0.772 478 S HN 0.410 nan 8.310 nan 0.000 0.533 479 E N -0.125 120.106 120.200 0.052 0.000 2.413 479 E HA 0.108 4.458 4.350 0.000 0.000 0.203 479 E C 1.407 178.017 176.600 0.017 0.000 0.957 479 E CA 0.158 56.566 56.400 0.012 0.000 0.950 479 E CB 0.376 30.061 29.700 -0.024 0.000 0.957 479 E HN 0.231 nan 8.360 nan 0.000 0.497 480 V N 1.031 120.974 119.914 0.049 0.000 2.492 480 V HA -0.105 4.015 4.120 0.000 0.000 0.241 480 V C 2.181 178.338 176.094 0.104 0.000 1.041 480 V CA 0.767 63.103 62.300 0.061 0.000 1.057 480 V CB -0.264 31.580 31.823 0.036 0.000 0.711 480 V HN 0.201 nan 8.190 nan 0.000 0.468 481 L N 0.301 121.626 121.223 0.171 0.000 2.021 481 L HA -0.202 4.138 4.340 0.000 0.000 0.215 481 L C -0.003 176.876 176.870 0.014 0.000 1.074 481 L CA 2.203 57.101 54.840 0.098 0.000 0.760 481 L CB -1.938 40.193 42.059 0.121 0.000 0.889 481 L HN 0.345 nan 8.230 nan 0.000 0.433 482 P HA -0.199 nan 4.420 nan 0.000 0.216 482 P C 1.461 178.761 177.300 0.000 0.000 1.153 482 P CA 1.224 64.327 63.100 0.006 0.000 0.858 482 P CB -0.049 31.657 31.700 0.010 0.000 0.789 483 Q N -0.429 119.377 119.800 0.009 0.000 2.020 483 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 483 Q C 2.342 178.343 176.000 0.002 0.000 0.982 483 Q CA 1.457 57.266 55.803 0.010 0.000 0.838 483 Q CB -1.374 27.377 28.738 0.021 0.000 0.899 483 Q HN 0.351 nan 8.270 nan 0.000 0.423 484 I N 0.955 121.520 120.570 -0.008 0.000 2.194 484 I HA -0.334 3.836 4.170 0.000 0.000 0.246 484 I C 2.275 178.350 176.117 -0.069 0.000 1.093 484 I CA 1.479 62.752 61.300 -0.045 0.000 1.355 484 I CB -0.407 37.514 38.000 -0.131 0.000 1.046 484 I HN 0.292 nan 8.210 nan 0.000 0.413 485 Q N 0.130 119.886 119.800 -0.073 0.000 2.436 485 Q HA -0.116 4.224 4.340 0.000 0.000 0.209 485 Q C 1.367 177.356 176.000 -0.019 0.000 0.965 485 Q CA 0.744 56.514 55.803 -0.056 0.000 0.910 485 Q CB 0.188 28.899 28.738 -0.045 0.000 0.980 485 Q HN 0.466 nan 8.270 nan 0.000 0.491 486 E N -0.711 119.482 120.200 -0.011 0.000 2.498 486 E HA 0.017 4.367 4.350 0.000 0.000 0.203 486 E C 0.970 177.573 176.600 0.004 0.000 1.013 486 E CA 0.596 56.996 56.400 -0.000 0.000 0.927 486 E CB 1.118 30.820 29.700 0.002 0.000 1.012 486 E HN 0.306 nan 8.360 nan 0.000 0.482 487 T N -1.867 112.689 114.554 0.004 0.000 3.209 487 T HA 0.131 4.482 4.350 0.000 0.000 0.295 487 T C 0.450 175.157 174.700 0.012 0.000 0.977 487 T CA -0.247 61.859 62.100 0.011 0.000 0.922 487 T CB 0.128 69.007 68.868 0.019 0.000 1.152 487 T HN 0.003 nan 8.240 nan 0.000 0.527 488 T N -0.507 114.052 114.554 0.007 0.000 2.903 488 T HA 0.826 5.176 4.350 0.000 0.000 0.299 488 T C -0.474 174.236 174.700 0.017 0.000 1.093 488 T CA -0.722 61.385 62.100 0.012 0.000 1.002 488 T CB 1.760 70.635 68.868 0.012 0.000 1.127 488 T HN 0.406 nan 8.240 nan 0.000 0.488 489 A N 2.056 124.888 122.820 0.019 0.000 2.309 489 A HA 0.708 5.028 4.320 0.000 0.000 0.298 489 A C 0.321 177.937 177.584 0.053 0.000 1.165 489 A CA -0.875 51.181 52.037 0.032 0.000 0.821 489 A CB 0.496 19.509 19.000 0.022 0.000 1.102 489 A HN 0.915 nan 8.150 nan 0.000 0.500 490 R N 3.046 123.591 120.500 0.075 0.000 2.338 490 R HA 0.612 4.952 4.340 0.000 0.000 0.317 490 R C -1.614 174.756 176.300 0.117 0.000 0.968 490 R CA -0.348 55.810 56.100 0.096 0.000 0.849 490 R CB 0.525 30.883 30.300 0.097 0.000 1.128 490 R HN 0.696 nan 8.270 nan 0.000 0.448 491 I N 6.317 126.980 120.570 0.154 0.000 2.410 491 I HA 0.298 4.468 4.170 0.000 0.000 0.286 491 I C -0.319 175.948 176.117 0.250 0.000 1.009 491 I CA -1.032 60.397 61.300 0.216 0.000 1.111 491 I CB 1.859 40.071 38.000 0.354 0.000 1.262 491 I HN 0.431 nan 8.210 nan 0.000 0.443 492 I N 6.510 127.108 120.570 0.046 0.000 2.315 492 I HA 0.319 4.489 4.170 0.000 0.000 0.291 492 I C -0.654 175.391 176.117 -0.119 0.000 1.006 492 I CA -0.506 60.759 61.300 -0.059 0.000 1.265 492 I CB 0.738 38.560 38.000 -0.296 0.000 1.387 492 I HN 0.390 nan 8.210 nan 0.000 0.475 493 F N 7.807 127.498 119.950 -0.431 0.000 2.612 493 F HA 0.365 4.892 4.527 0.000 0.000 0.332 493 F C 0.417 175.910 175.800 -0.512 0.000 1.167 493 F CA -1.019 56.552 58.000 -0.714 0.000 0.970 493 F CB 1.084 39.120 39.000 -1.605 0.000 1.234 493 F HN 0.523 nan 8.300 nan 0.000 0.453 494 N N 3.253 121.390 118.700 -0.938 0.000 2.346 494 N HA 0.151 4.891 4.740 0.000 0.000 0.225 494 N C 1.210 176.169 175.510 -0.919 0.000 1.144 494 N CA 0.372 52.990 53.050 -0.720 0.000 0.837 494 N CB 0.120 38.375 38.487 -0.387 0.000 1.069 494 N HN 0.742 nan 8.380 nan 0.000 0.487 495 G N 0.906 108.588 108.800 -1.863 0.000 2.394 495 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 495 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 495 G C 1.399 176.022 174.900 -0.461 0.000 1.165 495 G CA 0.436 44.757 45.100 -1.299 0.000 0.784 495 G HN 0.443 nan 8.290 nan 0.000 0.535 496 K N 0.865 121.049 120.400 -0.360 0.000 1.978 496 K HA -0.138 4.182 4.320 0.000 0.000 0.214 496 K C 1.485 178.073 176.600 -0.021 0.000 1.049 496 K CA 1.921 58.219 56.287 0.018 0.000 0.939 496 K CB -0.019 32.523 32.500 0.069 0.000 0.721 496 K HN 0.409 nan 8.250 nan 0.000 0.441 497 D N -1.046 119.295 120.400 -0.098 0.000 2.503 497 D HA 0.016 4.656 4.640 0.000 0.000 0.218 497 D C 0.713 176.927 176.300 -0.142 0.000 1.183 497 D CA -0.202 53.750 54.000 -0.079 0.000 0.827 497 D CB 0.446 41.223 40.800 -0.039 0.000 1.034 497 D HN 0.231 nan 8.370 nan 0.000 0.510 498 L N -0.521 120.568 121.223 -0.224 0.000 4.800 498 L HA -0.218 4.122 4.340 0.000 0.000 0.400 498 L C -1.001 175.751 176.870 -0.196 0.000 0.857 498 L CA 0.749 55.421 54.840 -0.280 0.000 1.908 498 L CB -1.589 40.258 42.059 -0.353 0.000 1.598 498 L HN 0.040 nan 8.230 nan 0.000 0.593 499 N N 0.089 118.693 118.700 -0.160 0.000 2.445 499 N HA 0.539 5.279 4.740 0.000 0.000 0.264 499 N C -0.202 175.211 175.510 -0.162 0.000 1.227 499 N CA -0.345 52.631 53.050 -0.123 0.000 0.963 499 N CB 0.515 38.951 38.487 -0.085 0.000 1.188 499 N HN 0.224 nan 8.380 nan 0.000 0.491 500 L N 1.488 122.628 121.223 -0.138 0.000 2.433 500 L HA 0.208 4.548 4.340 0.000 0.000 0.284 500 L C -0.603 176.191 176.870 -0.127 0.000 1.120 500 L CA -0.520 54.229 54.840 -0.152 0.000 0.879 500 L CB -0.124 41.864 42.059 -0.117 0.000 1.232 500 L HN 0.126 nan 8.230 nan 0.000 0.454 501 V N 3.147 122.994 119.914 -0.112 0.000 2.407 501 V HA 0.244 4.364 4.120 0.000 0.000 0.278 501 V C 0.213 176.368 176.094 0.100 0.000 1.037 501 V CA -0.680 61.621 62.300 0.003 0.000 0.900 501 V CB 1.571 33.444 31.823 0.084 0.000 0.983 501 V HN 0.710 nan 8.190 nan 0.000 0.459 502 E N 5.548 125.794 120.200 0.076 0.000 2.151 502 E HA 0.556 4.907 4.350 0.000 0.000 0.275 502 E C -0.881 175.785 176.600 0.111 0.000 0.936 502 E CA -0.854 55.610 56.400 0.106 0.000 0.777 502 E CB 1.046 30.782 29.700 0.060 0.000 1.108 502 E HN 0.526 nan 8.360 nan 0.000 0.401 503 R N 3.357 123.947 120.500 0.150 0.000 2.795 503 R HA 0.514 4.854 4.340 0.000 0.000 0.275 503 R C -0.696 175.650 176.300 0.076 0.000 0.981 503 R CA -0.849 55.249 56.100 -0.003 0.000 0.917 503 R CB 1.906 31.970 30.300 -0.393 0.000 1.202 503 R HN 0.619 nan 8.270 nan 0.000 0.469 504 R N 1.663 122.233 120.500 0.115 0.000 2.480 504 R HA 0.532 4.872 4.340 0.000 0.000 0.306 504 R C -0.527 175.794 176.300 0.035 0.000 0.958 504 R CA -0.860 55.306 56.100 0.110 0.000 0.861 504 R CB 1.594 31.994 30.300 0.166 0.000 1.171 504 R HN 0.343 nan 8.270 nan 0.000 0.445 505 I N 1.696 122.266 120.570 -0.001 0.000 2.493 505 I HA 0.324 4.494 4.170 0.000 0.000 0.298 505 I C 0.281 176.392 176.117 -0.009 0.000 0.998 505 I CA -0.553 60.725 61.300 -0.036 0.000 1.137 505 I CB 1.993 39.947 38.000 -0.076 0.000 1.310 505 I HN 0.599 nan 8.210 nan 0.000 0.445 506 A N 4.666 127.483 122.820 -0.004 0.000 2.476 506 A HA 0.662 4.982 4.320 0.000 0.000 0.275 506 A C 0.195 177.782 177.584 0.005 0.000 1.133 506 A CA 0.016 52.061 52.037 0.015 0.000 0.797 506 A CB -0.603 18.417 19.000 0.035 0.000 1.081 506 A HN 0.838 nan 8.150 nan 0.000 0.510 507 A N 2.932 125.755 122.820 0.005 0.000 2.356 507 A HA 0.670 4.990 4.320 0.000 0.000 0.323 507 A C -0.070 177.515 177.584 0.002 0.000 1.119 507 A CA -0.571 51.465 52.037 -0.002 0.000 0.790 507 A CB 0.954 19.950 19.000 -0.008 0.000 1.273 507 A HN 0.996 nan 8.150 nan 0.000 0.452 508 V N 2.200 122.112 119.914 -0.002 0.000 2.637 508 V HA 0.130 4.251 4.120 0.000 0.000 0.296 508 V C 0.347 176.440 176.094 -0.003 0.000 1.046 508 V CA -0.333 61.967 62.300 0.001 0.000 1.066 508 V CB 0.773 32.595 31.823 -0.002 0.000 0.968 508 V HN 0.822 nan 8.190 nan 0.000 0.483 509 N N 5.890 124.591 118.700 0.002 0.000 2.621 509 N HA 0.342 5.082 4.740 0.000 0.000 0.237 509 N C -1.845 173.664 175.510 -0.001 0.000 0.997 509 N CA -2.233 50.816 53.050 -0.000 0.000 0.918 509 N CB 1.926 40.414 38.487 0.003 0.000 1.122 509 N HN 0.190 nan 8.380 nan 0.000 0.510 510 P HA -0.171 nan 4.420 nan 0.000 0.217 510 P C 0.937 178.236 177.300 -0.002 0.000 1.158 510 P CA 1.596 64.694 63.100 -0.005 0.000 0.887 510 P CB 0.264 31.958 31.700 -0.009 0.000 0.792 511 S N -1.867 113.832 115.700 -0.003 0.000 2.469 511 S HA -0.100 4.370 4.470 0.000 0.000 0.238 511 S C 0.859 175.460 174.600 0.001 0.000 0.998 511 S CA 0.777 58.976 58.200 -0.001 0.000 0.957 511 S CB -0.668 62.531 63.200 -0.002 0.000 0.764 511 S HN 0.209 nan 8.310 nan 0.000 0.514 512 D N 0.677 121.079 120.400 0.003 0.000 2.414 512 D HA 0.297 4.938 4.640 0.000 0.000 0.232 512 D C -2.078 174.226 176.300 0.008 0.000 1.070 512 D CA -2.448 51.555 54.000 0.006 0.000 0.839 512 D CB 1.811 42.615 40.800 0.007 0.000 1.079 512 D HN -0.128 nan 8.370 nan 0.000 0.521 513 P HA -0.186 nan 4.420 nan 0.000 0.211 513 P C 1.698 179.006 177.300 0.014 0.000 1.181 513 P CA 0.476 63.581 63.100 0.010 0.000 0.929 513 P CB 0.193 31.898 31.700 0.009 0.000 0.789 514 L N -0.118 121.114 121.223 0.016 0.000 2.151 514 L HA -0.221 4.119 4.340 0.000 0.000 0.215 514 L C 1.867 178.752 176.870 0.025 0.000 1.084 514 L CA 2.080 56.933 54.840 0.022 0.000 0.764 514 L CB -1.342 40.730 42.059 0.022 0.000 0.891 514 L HN -0.056 nan 8.230 nan 0.000 0.435 515 E N -1.120 119.093 120.200 0.020 0.000 2.216 515 E HA -0.053 4.297 4.350 0.000 0.000 0.192 515 E C 2.044 178.655 176.600 0.019 0.000 0.988 515 E CA 1.311 57.723 56.400 0.021 0.000 0.834 515 E CB -0.446 29.264 29.700 0.015 0.000 0.772 515 E HN 0.534 nan 8.360 nan 0.000 0.479 516 T N 0.773 115.336 114.554 0.015 0.000 3.007 516 T HA -0.053 4.297 4.350 0.000 0.000 0.270 516 T C 1.609 176.320 174.700 0.019 0.000 1.107 516 T CA 1.167 63.275 62.100 0.013 0.000 1.118 516 T CB -0.208 68.665 68.868 0.010 0.000 0.889 516 T HN 0.110 nan 8.240 nan 0.000 0.506 517 T N 1.499 116.067 114.554 0.024 0.000 3.098 517 T HA 0.047 4.397 4.350 0.000 0.000 0.266 517 T C 0.751 175.473 174.700 0.037 0.000 1.145 517 T CA 0.701 62.819 62.100 0.030 0.000 1.092 517 T CB -0.020 68.868 68.868 0.033 0.000 0.908 517 T HN 0.407 nan 8.240 nan 0.000 0.526 518 K N 1.784 122.205 120.400 0.035 0.000 2.144 518 K HA 0.338 4.658 4.320 0.000 0.000 0.270 518 K C -2.684 173.938 176.600 0.036 0.000 1.005 518 K CA -2.190 54.122 56.287 0.041 0.000 0.932 518 K CB 0.464 32.987 32.500 0.038 0.000 1.021 518 K HN -0.096 nan 8.250 nan 0.000 0.462 519 P HA -0.103 nan 4.420 nan 0.000 0.264 519 P C -0.967 176.344 177.300 0.018 0.000 1.179 519 P CA 0.273 63.395 63.100 0.036 0.000 0.763 519 P CB 0.354 32.084 31.700 0.050 0.000 0.806 520 D N 2.206 122.610 120.400 0.007 0.000 2.455 520 D HA 0.143 4.783 4.640 0.000 0.000 0.241 520 D C 0.106 176.398 176.300 -0.013 0.000 1.138 520 D CA 0.660 54.657 54.000 -0.006 0.000 0.877 520 D CB 0.239 41.033 40.800 -0.010 0.000 1.187 520 D HN 0.174 nan 8.370 nan 0.000 0.451 521 M N 2.015 121.602 119.600 -0.022 0.000 2.134 521 M HA 0.179 4.659 4.480 0.000 0.000 0.310 521 M C -0.654 175.619 176.300 -0.045 0.000 0.966 521 M CA -0.561 54.719 55.300 -0.032 0.000 0.922 521 M CB 1.491 34.072 32.600 -0.031 0.000 1.537 521 M HN 0.273 nan 8.290 nan 0.000 0.424 522 T N 2.038 116.561 114.554 -0.052 0.000 2.909 522 T HA 0.353 4.703 4.350 0.000 0.000 0.286 522 T C 0.953 175.608 174.700 -0.075 0.000 1.002 522 T CA -0.883 61.178 62.100 -0.066 0.000 1.074 522 T CB 0.979 69.809 68.868 -0.063 0.000 0.984 522 T HN 0.751 nan 8.240 nan 0.000 0.495 523 L N 2.239 123.407 121.223 -0.092 0.000 1.997 523 L HA -0.106 4.234 4.340 0.000 0.000 0.216 523 L C 2.632 179.437 176.870 -0.107 0.000 1.074 523 L CA 2.268 57.051 54.840 -0.096 0.000 0.763 523 L CB -0.946 41.029 42.059 -0.140 0.000 0.890 523 L HN 0.971 nan 8.230 nan 0.000 0.434 524 K N -1.001 119.328 120.400 -0.118 0.000 2.074 524 K HA -0.283 4.037 4.320 0.000 0.000 0.209 524 K C 2.119 178.664 176.600 -0.092 0.000 1.048 524 K CA 1.880 58.095 56.287 -0.120 0.000 0.926 524 K CB -0.184 32.263 32.500 -0.088 0.000 0.713 524 K HN 0.362 nan 8.250 nan 0.000 0.444 525 E N 0.437 120.595 120.200 -0.071 0.000 2.072 525 E HA -0.093 4.257 4.350 0.000 0.000 0.191 525 E C 1.682 178.243 176.600 -0.065 0.000 0.985 525 E CA 1.426 57.791 56.400 -0.057 0.000 0.801 525 E CB -0.305 29.363 29.700 -0.054 0.000 0.750 525 E HN 0.412 nan 8.360 nan 0.000 0.452 526 A N 0.411 123.187 122.820 -0.074 0.000 1.873 526 A HA -0.213 4.107 4.320 0.000 0.000 0.218 526 A C 2.078 179.629 177.584 -0.053 0.000 1.193 526 A CA 1.769 53.758 52.037 -0.079 0.000 0.629 526 A CB -0.911 18.058 19.000 -0.052 0.000 0.826 526 A HN 0.323 nan 8.150 nan 0.000 0.447 527 L N -0.293 120.908 121.223 -0.038 0.000 2.127 527 L HA -0.178 4.162 4.340 0.000 0.000 0.211 527 L C 2.366 179.364 176.870 0.213 0.000 1.089 527 L CA 2.058 56.925 54.840 0.046 0.000 0.757 527 L CB -0.707 41.058 42.059 -0.490 0.000 0.899 527 L HN 0.393 nan 8.230 nan 0.000 0.434 528 K N -0.377 120.079 120.400 0.093 0.000 2.057 528 K HA -0.077 4.243 4.320 0.000 0.000 0.206 528 K C 1.927 178.567 176.600 0.067 0.000 1.050 528 K CA 1.760 58.123 56.287 0.126 0.000 0.935 528 K CB -0.176 32.359 32.500 0.060 0.000 0.715 528 K HN 0.460 nan 8.250 nan 0.000 0.439 529 I N -3.561 116.993 120.570 -0.027 0.000 3.427 529 I HA 0.178 4.349 4.170 0.000 0.000 0.288 529 I C 1.878 177.897 176.117 -0.163 0.000 1.249 529 I CA 0.503 61.747 61.300 -0.093 0.000 1.421 529 I CB 0.292 38.154 38.000 -0.231 0.000 1.086 529 I HN -0.122 nan 8.210 nan 0.000 0.448 530 A N 0.429 123.116 122.820 -0.222 0.000 1.997 530 A HA 0.304 4.624 4.320 0.000 0.000 0.212 530 A C 1.578 178.782 177.584 -0.633 0.000 1.178 530 A CA 0.728 52.471 52.037 -0.491 0.000 0.698 530 A CB -0.333 18.254 19.000 -0.688 0.000 0.842 530 A HN 0.453 nan 8.150 nan 0.000 0.458 531 F N -2.449 117.519 119.950 0.029 0.000 2.729 531 F HA 0.426 4.953 4.527 0.000 0.000 0.304 531 F C 1.724 177.594 175.800 0.117 0.000 1.008 531 F CA 0.400 58.423 58.000 0.039 0.000 1.188 531 F CB 0.737 39.661 39.000 -0.127 0.000 0.980 531 F HN 0.302 nan 8.300 nan 0.000 0.627 532 G N -0.278 108.688 108.800 0.278 0.000 2.273 532 G HA2 -0.159 3.801 3.960 0.000 0.000 0.162 532 G HA3 -0.159 3.801 3.960 0.000 0.000 0.162 532 G C 0.000 174.985 174.900 0.142 0.000 1.006 532 G CA -0.871 44.341 45.100 0.187 0.000 0.704 532 G HN 0.028 nan 8.290 nan 0.000 0.487 533 F N 2.364 122.418 119.950 0.173 0.000 2.629 533 F HA 0.376 4.903 4.527 0.000 0.000 0.369 533 F C 1.118 176.955 175.800 0.061 0.000 1.125 533 F CA 1.101 59.171 58.000 0.117 0.000 1.330 533 F CB 0.578 39.597 39.000 0.032 0.000 1.071 533 F HN 0.481 nan 8.300 nan 0.000 0.595 534 N N 0.270 119.111 118.700 0.236 0.000 2.902 534 N HA 0.388 5.128 4.740 0.000 0.000 0.268 534 N C -1.930 173.663 175.510 0.138 0.000 1.450 534 N CA -1.185 51.950 53.050 0.140 0.000 0.819 534 N CB 1.066 39.596 38.487 0.071 0.000 1.540 534 N HN 0.493 nan 8.380 nan 0.000 0.545 535 E N -0.514 119.742 120.200 0.093 0.000 2.795 535 E HA 0.303 4.653 4.350 0.000 0.000 0.226 535 E C -2.009 174.630 176.600 0.064 0.000 1.088 535 E CA -1.522 54.929 56.400 0.084 0.000 0.812 535 E CB 1.442 31.183 29.700 0.068 0.000 1.328 535 E HN 0.439 nan 8.360 nan 0.000 0.410 536 P HA -0.150 nan 4.420 nan 0.000 0.211 536 P C 0.281 177.608 177.300 0.045 0.000 1.179 536 P CA 1.090 64.219 63.100 0.048 0.000 0.910 536 P CB 0.261 31.990 31.700 0.048 0.000 0.785 537 N N -1.348 117.383 118.700 0.051 0.000 2.546 537 N HA 0.246 4.986 4.740 0.000 0.000 0.286 537 N C 0.908 176.447 175.510 0.048 0.000 1.259 537 N CA 0.597 53.674 53.050 0.045 0.000 0.939 537 N CB -0.028 38.485 38.487 0.043 0.000 1.243 537 N HN 0.189 nan 8.380 nan 0.000 0.511 538 G N 0.772 109.602 108.800 0.050 0.000 2.196 538 G HA2 -0.327 3.633 3.960 0.000 0.000 0.268 538 G HA3 -0.327 3.633 3.960 0.000 0.000 0.268 538 G C -0.204 174.733 174.900 0.062 0.000 0.975 538 G CA 0.073 45.203 45.100 0.050 0.000 0.648 538 G HN 0.519 nan 8.290 nan 0.000 0.538 539 N N 0.230 118.975 118.700 0.075 0.000 2.457 539 N HA 0.524 5.264 4.740 0.000 0.000 0.250 539 N C -0.172 175.416 175.510 0.131 0.000 0.982 539 N CA -0.914 52.194 53.050 0.097 0.000 0.941 539 N CB 1.771 40.315 38.487 0.094 0.000 1.120 539 N HN 0.164 nan 8.380 nan 0.000 0.505 540 L N 3.011 124.322 121.223 0.146 0.000 2.490 540 L HA 0.033 4.373 4.340 0.000 0.000 0.274 540 L C 0.159 177.217 176.870 0.313 0.000 1.201 540 L CA 0.864 55.824 54.840 0.199 0.000 0.869 540 L CB -0.094 42.042 42.059 0.128 0.000 1.123 540 L HN 0.717 nan 8.230 nan 0.000 0.484 541 Q N 3.865 123.921 119.800 0.427 0.000 2.687 541 Q HA 0.326 4.666 4.340 0.000 0.000 0.295 541 Q C -2.011 174.222 176.000 0.388 0.000 0.920 541 Q CA -0.956 55.124 55.803 0.462 0.000 0.766 541 Q CB 1.193 30.094 28.738 0.272 0.000 1.467 541 Q HN 0.512 nan 8.270 nan 0.000 0.415 542 Y N 1.550 121.910 120.300 0.100 0.000 2.326 542 Y HA 0.266 4.816 4.550 0.000 0.000 0.329 542 Y C -0.656 175.246 175.900 0.002 0.000 0.973 542 Y CA -0.235 57.721 58.100 -0.240 0.000 1.162 542 Y CB 1.595 39.649 38.460 -0.677 0.000 1.147 542 Y HN 0.849 nan 8.280 nan 0.000 0.456 543 Q N 5.028 124.560 119.800 -0.447 0.000 2.426 543 Q HA -0.303 4.037 4.340 0.000 0.000 0.359 543 Q C 1.135 177.107 176.000 -0.047 0.000 1.381 543 Q CA 1.329 56.959 55.803 -0.289 0.000 1.060 543 Q CB -1.338 27.145 28.738 -0.425 0.000 1.253 543 Q HN 1.295 nan 8.270 nan 0.000 0.363 544 G N -0.164 108.644 108.800 0.014 0.000 2.383 544 G HA2 -0.332 3.628 3.960 0.000 0.000 0.229 544 G HA3 -0.332 3.628 3.960 0.000 0.000 0.229 544 G C 0.098 175.067 174.900 0.114 0.000 1.089 544 G CA 0.228 45.362 45.100 0.057 0.000 0.640 544 G HN 0.320 nan 8.290 nan 0.000 0.510 545 K N 1.840 122.350 120.400 0.184 0.000 2.349 545 K HA 0.395 4.715 4.320 0.000 0.000 0.288 545 K C -0.234 176.569 176.600 0.339 0.000 1.058 545 K CA -0.248 56.169 56.287 0.217 0.000 0.953 545 K CB 1.020 33.654 32.500 0.222 0.000 0.997 545 K HN 0.390 nan 8.250 nan 0.000 0.477 546 D N 2.158 122.702 120.400 0.239 0.000 2.400 546 D HA -0.082 4.558 4.640 0.000 0.000 0.238 546 D C 1.053 177.635 176.300 0.469 0.000 1.157 546 D CA -0.142 54.033 54.000 0.293 0.000 0.889 546 D CB 0.648 41.553 40.800 0.175 0.000 1.199 546 D HN 0.378 nan 8.370 nan 0.000 0.436 547 I N 2.321 123.207 120.570 0.527 0.000 2.530 547 I HA -0.218 3.952 4.170 0.000 0.000 0.257 547 I C 1.917 178.452 176.117 0.697 0.000 1.179 547 I CA 1.848 63.543 61.300 0.659 0.000 1.440 547 I CB -0.721 37.527 38.000 0.413 0.000 1.087 547 I HN 0.660 nan 8.210 nan 0.000 0.440 548 T N -3.058 111.746 114.554 0.416 0.000 3.072 548 T HA -0.029 4.321 4.350 0.000 0.000 0.266 548 T C 1.382 176.119 174.700 0.062 0.000 1.127 548 T CA 0.758 62.941 62.100 0.138 0.000 1.107 548 T CB -0.544 68.269 68.868 -0.091 0.000 0.910 548 T HN 0.500 nan 8.240 nan 0.000 0.513 549 E N 0.288 120.507 120.200 0.032 0.000 2.403 549 E HA 0.254 4.604 4.350 0.000 0.000 0.187 549 E C -0.858 175.462 176.600 -0.466 0.000 1.073 549 E CA -0.152 56.095 56.400 -0.256 0.000 0.888 549 E CB -0.022 29.444 29.700 -0.390 0.000 1.035 549 E HN 0.567 nan 8.360 nan 0.000 0.471 550 F N 0.003 120.051 119.950 0.164 0.000 2.577 550 F HA 0.297 4.824 4.527 0.000 0.000 0.318 550 F C 0.312 176.102 175.800 -0.018 0.000 1.065 550 F CA -1.388 56.645 58.000 0.055 0.000 0.929 550 F CB 1.466 40.472 39.000 0.010 0.000 1.237 550 F HN -0.264 nan 8.300 nan 0.000 0.468 551 D N 1.039 121.474 120.400 0.058 0.000 2.264 551 D HA 0.356 4.996 4.640 0.000 0.000 0.249 551 D C -1.166 174.930 176.300 -0.340 0.000 1.070 551 D CA 0.276 54.251 54.000 -0.043 0.000 0.912 551 D CB 0.751 41.512 40.800 -0.065 0.000 1.193 551 D HN 0.178 nan 8.370 nan 0.000 0.427 552 F N 1.939 121.827 119.950 -0.102 0.000 2.427 552 F HA 0.379 4.906 4.527 0.000 0.000 0.348 552 F C 0.471 175.881 175.800 -0.650 0.000 1.125 552 F CA -0.770 57.001 58.000 -0.382 0.000 0.989 552 F CB 1.055 39.853 39.000 -0.337 0.000 1.165 552 F HN 0.027 nan 8.300 nan 0.000 0.442 553 N N 3.941 122.271 118.700 -0.615 0.000 2.269 553 N HA 0.548 5.288 4.740 0.000 0.000 0.304 553 N C -1.578 173.518 175.510 -0.689 0.000 1.072 553 N CA -0.524 52.188 53.050 -0.564 0.000 0.802 553 N CB 2.552 40.897 38.487 -0.236 0.000 1.348 553 N HN 0.239 nan 8.380 nan 0.000 0.484 554 F N -0.099 119.892 119.950 0.069 0.000 2.565 554 F HA 0.203 4.730 4.527 0.000 0.000 0.313 554 F C 0.295 176.125 175.800 0.049 0.000 1.091 554 F CA -1.258 56.776 58.000 0.057 0.000 0.915 554 F CB 1.045 40.069 39.000 0.040 0.000 1.208 554 F HN 0.407 nan 8.300 nan 0.000 0.453 555 D N 0.267 120.810 120.400 0.238 0.000 2.368 555 D HA 0.039 4.679 4.640 0.000 0.000 0.240 555 D C 0.968 177.347 176.300 0.132 0.000 1.169 555 D CA -0.233 53.855 54.000 0.146 0.000 0.906 555 D CB 0.744 41.614 40.800 0.117 0.000 1.187 555 D HN 0.710 nan 8.370 nan 0.000 0.435 556 Q N -0.297 119.555 119.800 0.088 0.000 2.152 556 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 556 Q C 1.862 177.892 176.000 0.050 0.000 0.985 556 Q CA 1.679 57.522 55.803 0.068 0.000 0.863 556 Q CB 0.059 28.825 28.738 0.047 0.000 0.904 556 Q HN 0.545 nan 8.270 nan 0.000 0.422 557 Q N -0.641 119.184 119.800 0.043 0.000 1.975 557 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 557 Q C 2.175 178.176 176.000 0.001 0.000 0.990 557 Q CA 2.100 57.915 55.803 0.020 0.000 0.845 557 Q CB -0.947 27.805 28.738 0.022 0.000 0.913 557 Q HN 0.378 nan 8.270 nan 0.000 0.420 558 T N 1.516 116.079 114.554 0.014 0.000 2.759 558 T HA -0.163 4.187 4.350 0.000 0.000 0.269 558 T C 2.094 176.701 174.700 -0.156 0.000 1.042 558 T CA 1.542 63.607 62.100 -0.058 0.000 1.140 558 T CB -0.343 68.531 68.868 0.009 0.000 0.864 558 T HN 0.332 nan 8.240 nan 0.000 0.455 559 S N 0.522 116.213 115.700 -0.015 0.000 2.359 559 S HA -0.214 4.256 4.470 0.000 0.000 0.223 559 S C 2.216 176.774 174.600 -0.070 0.000 1.039 559 S CA 1.323 59.520 58.200 -0.005 0.000 1.042 559 S CB -0.399 62.886 63.200 0.141 0.000 0.915 559 S HN 0.414 nan 8.310 nan 0.000 0.439 560 Q N 1.082 120.862 119.800 -0.035 0.000 2.077 560 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 560 Q C 2.257 178.213 176.000 -0.074 0.000 0.989 560 Q CA 1.568 57.348 55.803 -0.039 0.000 0.853 560 Q CB -0.898 27.828 28.738 -0.021 0.000 0.907 560 Q HN 0.644 nan 8.270 nan 0.000 0.418 561 N N 1.030 119.670 118.700 -0.099 0.000 2.104 561 N HA -0.158 4.582 4.740 0.000 0.000 0.190 561 N C 1.770 177.187 175.510 -0.155 0.000 1.024 561 N CA 1.237 54.218 53.050 -0.116 0.000 0.853 561 N CB -0.180 38.234 38.487 -0.122 0.000 1.008 561 N HN 0.281 nan 8.380 nan 0.000 0.424 562 I N 0.565 120.993 120.570 -0.237 0.000 2.500 562 I HA -0.162 4.008 4.170 0.000 0.000 0.252 562 I C 2.506 178.522 176.117 -0.169 0.000 1.142 562 I CA 0.568 61.703 61.300 -0.274 0.000 1.451 562 I CB -0.238 37.456 38.000 -0.510 0.000 1.093 562 I HN 0.175 nan 8.210 nan 0.000 0.430 563 K N 1.409 121.736 120.400 -0.122 0.000 2.057 563 K HA -0.202 4.118 4.320 0.000 0.000 0.207 563 K C 1.923 178.489 176.600 -0.057 0.000 1.049 563 K CA 1.627 57.876 56.287 -0.064 0.000 0.931 563 K CB 0.024 32.504 32.500 -0.033 0.000 0.714 563 K HN 0.184 nan 8.250 nan 0.000 0.440 564 N N 1.157 119.819 118.700 -0.063 0.000 2.025 564 N HA -0.187 4.553 4.740 0.000 0.000 0.194 564 N C 1.743 177.219 175.510 -0.057 0.000 1.044 564 N CA 1.690 54.708 53.050 -0.052 0.000 0.851 564 N CB -0.412 38.044 38.487 -0.052 0.000 1.036 564 N HN 0.345 nan 8.380 nan 0.000 0.422 565 Q N 0.131 119.885 119.800 -0.076 0.000 2.197 565 Q HA -0.087 4.253 4.340 0.000 0.000 0.207 565 Q C 1.984 177.943 176.000 -0.067 0.000 0.984 565 Q CA 0.851 56.608 55.803 -0.076 0.000 0.869 565 Q CB -0.222 28.456 28.738 -0.102 0.000 0.906 565 Q HN 0.403 nan 8.270 nan 0.000 0.426 566 L N -0.307 120.874 121.223 -0.069 0.000 2.376 566 L HA -0.077 4.263 4.340 0.000 0.000 0.219 566 L C 2.245 179.095 176.870 -0.033 0.000 1.133 566 L CA 0.490 55.299 54.840 -0.052 0.000 0.816 566 L CB -0.284 41.746 42.059 -0.049 0.000 0.933 566 L HN 0.186 nan 8.230 nan 0.000 0.449 567 A N -0.127 122.674 122.820 -0.032 0.000 1.887 567 A HA -0.087 4.233 4.320 0.000 0.000 0.212 567 A C 2.047 179.618 177.584 -0.021 0.000 1.198 567 A CA 0.629 52.653 52.037 -0.022 0.000 0.628 567 A CB -0.184 18.804 19.000 -0.020 0.000 0.847 567 A HN 0.366 nan 8.150 nan 0.000 0.449 568 E N -0.242 119.942 120.200 -0.027 0.000 2.472 568 E HA -0.009 4.341 4.350 0.000 0.000 0.200 568 E C 1.103 177.689 176.600 -0.024 0.000 1.046 568 E CA 0.478 56.863 56.400 -0.024 0.000 0.871 568 E CB -0.096 29.587 29.700 -0.028 0.000 0.806 568 E HN 0.566 nan 8.360 nan 0.000 0.533 569 L N 0.070 121.277 121.223 -0.026 0.000 2.638 569 L HA 0.116 4.456 4.340 0.000 0.000 0.232 569 L C 0.380 177.240 176.870 -0.016 0.000 1.099 569 L CA -0.282 54.544 54.840 -0.024 0.000 0.883 569 L CB 0.216 42.256 42.059 -0.032 0.000 1.136 569 L HN 0.066 nan 8.230 nan 0.000 0.492 570 N N 1.145 119.836 118.700 -0.015 0.000 2.738 570 N HA -0.186 4.554 4.740 0.000 0.000 0.249 570 N C -0.638 174.870 175.510 -0.005 0.000 1.047 570 N CA 0.788 53.833 53.050 -0.008 0.000 0.707 570 N CB -0.627 37.857 38.487 -0.005 0.000 0.937 570 N HN 0.407 nan 8.380 nan 0.000 0.545 571 A N -0.785 122.031 122.820 -0.007 0.000 2.435 571 A HA 0.753 5.073 4.320 0.000 0.000 0.304 571 A C 1.111 178.699 177.584 0.005 0.000 1.064 571 A CA 0.221 52.258 52.037 0.000 0.000 0.727 571 A CB 1.096 20.093 19.000 -0.005 0.000 1.284 571 A HN 0.656 nan 8.150 nan 0.000 0.415 572 T N -2.046 112.520 114.554 0.019 0.000 2.969 572 T HA 0.170 4.520 4.350 0.000 0.000 0.250 572 T C 0.392 175.123 174.700 0.053 0.000 1.021 572 T CA 0.446 62.565 62.100 0.030 0.000 1.003 572 T CB -0.249 68.638 68.868 0.032 0.000 1.040 572 T HN 0.561 nan 8.240 nan 0.000 0.492 573 N N 1.357 120.094 118.700 0.061 0.000 2.501 573 N HA 0.228 4.968 4.740 0.000 0.000 0.245 573 N C 0.574 176.137 175.510 0.089 0.000 0.974 573 N CA -0.362 52.756 53.050 0.113 0.000 0.941 573 N CB 0.889 39.450 38.487 0.122 0.000 1.122 573 N HN 0.043 nan 8.380 nan 0.000 0.507 574 I N 3.949 124.551 120.570 0.053 0.000 2.567 574 I HA -0.224 3.946 4.170 0.000 0.000 0.257 574 I C 0.644 176.663 176.117 -0.163 0.000 1.184 574 I CA 1.179 62.407 61.300 -0.121 0.000 1.451 574 I CB -0.286 37.551 38.000 -0.270 0.000 1.089 574 I HN 0.662 nan 8.210 nan 0.000 0.441 575 Y N 0.757 121.034 120.300 -0.038 0.000 2.497 575 Y HA -0.164 4.386 4.550 0.000 0.000 0.292 575 Y C 2.522 178.422 175.900 -0.000 0.000 1.137 575 Y CA 1.443 59.546 58.100 0.005 0.000 1.285 575 Y CB -0.442 38.065 38.460 0.078 0.000 0.991 575 Y HN 0.153 nan 8.280 nan 0.000 0.556 576 T N -0.857 113.770 114.554 0.122 0.000 2.818 576 T HA -0.093 4.257 4.350 0.000 0.000 0.246 576 T C 1.690 176.398 174.700 0.014 0.000 1.036 576 T CA 1.251 63.392 62.100 0.068 0.000 1.160 576 T CB -0.859 68.042 68.868 0.056 0.000 0.869 576 T HN 0.197 nan 8.240 nan 0.000 0.419 577 V N 1.168 121.074 119.914 -0.015 0.000 3.515 577 V HA 0.203 4.323 4.120 0.000 0.000 0.298 577 V C 1.811 177.856 176.094 -0.081 0.000 1.206 577 V CA 0.279 62.553 62.300 -0.043 0.000 1.253 577 V CB -1.645 30.149 31.823 -0.048 0.000 1.035 577 V HN 0.148 nan 8.190 nan 0.000 0.428 578 L N 2.915 124.085 121.223 -0.088 0.000 2.042 578 L HA -0.136 4.204 4.340 0.000 0.000 0.210 578 L C 2.266 179.068 176.870 -0.113 0.000 1.076 578 L CA 2.513 57.269 54.840 -0.140 0.000 0.749 578 L CB -0.691 41.292 42.059 -0.127 0.000 0.893 578 L HN 0.762 nan 8.230 nan 0.000 0.432 579 D N -1.851 118.506 120.400 -0.072 0.000 2.363 579 D HA -0.126 4.514 4.640 0.000 0.000 0.226 579 D C 1.286 177.550 176.300 -0.059 0.000 1.020 579 D CA 0.634 54.598 54.000 -0.060 0.000 0.892 579 D CB -0.264 40.514 40.800 -0.037 0.000 0.900 579 D HN 0.351 nan 8.370 nan 0.000 0.531 580 K N -0.062 120.298 120.400 -0.067 0.000 2.413 580 K HA 0.209 4.529 4.320 0.000 0.000 0.204 580 K C 0.015 176.568 176.600 -0.079 0.000 1.041 580 K CA -0.424 55.826 56.287 -0.061 0.000 1.082 580 K CB 1.246 33.716 32.500 -0.050 0.000 0.871 580 K HN 0.085 nan 8.250 nan 0.000 0.535 581 I N 3.092 123.600 120.570 -0.103 0.000 2.312 581 I HA 0.109 4.279 4.170 0.000 0.000 0.291 581 I C 0.117 176.167 176.117 -0.111 0.000 1.031 581 I CA -0.433 60.791 61.300 -0.128 0.000 1.293 581 I CB 0.629 38.521 38.000 -0.180 0.000 1.403 581 I HN -0.098 nan 8.210 nan 0.000 0.484 582 K N 7.290 127.630 120.400 -0.100 0.000 2.276 582 K HA 0.456 4.776 4.320 0.000 0.000 0.283 582 K C -0.349 176.198 176.600 -0.089 0.000 1.044 582 K CA -0.529 55.709 56.287 -0.080 0.000 0.944 582 K CB 1.538 33.999 32.500 -0.065 0.000 1.012 582 K HN 0.494 nan 8.250 nan 0.000 0.472 583 L N 3.193 124.374 121.223 -0.070 0.000 2.289 583 L HA 0.257 4.597 4.340 0.000 0.000 0.285 583 L C 0.249 177.093 176.870 -0.044 0.000 1.049 583 L CA -0.706 54.097 54.840 -0.061 0.000 0.804 583 L CB 0.863 42.895 42.059 -0.044 0.000 1.195 583 L HN 0.497 nan 8.230 nan 0.000 0.428 584 N N 0.927 119.601 118.700 -0.043 0.000 2.483 584 N HA 0.572 5.312 4.740 0.000 0.000 0.285 584 N C -0.275 175.226 175.510 -0.014 0.000 1.210 584 N CA -0.506 52.527 53.050 -0.028 0.000 0.931 584 N CB 1.486 39.953 38.487 -0.032 0.000 1.220 584 N HN 0.658 nan 8.380 nan 0.000 0.542 585 A N 0.254 123.070 122.820 -0.007 0.000 2.483 585 A HA 0.231 4.551 4.320 0.000 0.000 0.238 585 A C 0.396 177.982 177.584 0.004 0.000 1.070 585 A CA 0.167 52.205 52.037 0.002 0.000 0.770 585 A CB -0.182 18.820 19.000 0.004 0.000 1.008 585 A HN 0.777 nan 8.150 nan 0.000 0.497 586 K N -0.756 119.651 120.400 0.013 0.000 3.446 586 K HA -0.160 4.160 4.320 0.000 0.000 0.312 586 K C -0.076 176.542 176.600 0.030 0.000 1.329 586 K CA 1.224 57.524 56.287 0.020 0.000 0.935 586 K CB -1.729 30.780 32.500 0.015 0.000 1.281 586 K HN 0.795 nan 8.250 nan 0.000 0.457 587 M N 1.341 120.957 119.600 0.027 0.000 2.238 587 M HA 0.087 4.567 4.480 0.000 0.000 0.347 587 M C 0.036 176.387 176.300 0.084 0.000 1.173 587 M CA 0.446 55.769 55.300 0.039 0.000 1.147 587 M CB 0.468 33.075 32.600 0.012 0.000 1.547 587 M HN 0.008 nan 8.290 nan 0.000 0.455 588 N N 4.414 123.191 118.700 0.128 0.000 2.399 588 N HA 0.572 5.312 4.740 0.000 0.000 0.284 588 N C -1.365 174.300 175.510 0.258 0.000 1.025 588 N CA -0.254 52.895 53.050 0.166 0.000 0.885 588 N CB 1.662 40.245 38.487 0.160 0.000 1.339 588 N HN 0.534 nan 8.380 nan 0.000 0.487 589 I N 1.529 122.231 120.570 0.220 0.000 2.545 589 I HA 0.379 4.549 4.170 0.000 0.000 0.292 589 I C -0.887 175.255 176.117 0.042 0.000 1.040 589 I CA -0.994 60.456 61.300 0.249 0.000 1.068 589 I CB 2.456 40.668 38.000 0.354 0.000 1.251 589 I HN 0.160 nan 8.210 nan 0.000 0.424 590 L N 7.697 128.864 121.223 -0.093 0.000 2.345 590 L HA 0.573 4.913 4.340 0.000 0.000 0.274 590 L C -1.025 175.696 176.870 -0.249 0.000 0.999 590 L CA -0.013 54.726 54.840 -0.168 0.000 0.849 590 L CB 0.943 42.907 42.059 -0.159 0.000 1.220 590 L HN 0.402 nan 8.230 nan 0.000 0.422 591 I N 5.916 126.346 120.570 -0.235 0.000 2.359 591 I HA 0.459 4.629 4.170 0.000 0.000 0.284 591 I C -0.279 175.736 176.117 -0.170 0.000 1.018 591 I CA -0.518 60.609 61.300 -0.288 0.000 1.173 591 I CB 0.626 38.433 38.000 -0.320 0.000 1.326 591 I HN 0.591 nan 8.210 nan 0.000 0.462 592 R N 3.031 123.430 120.500 -0.168 0.000 2.740 592 R HA 0.488 4.828 4.340 0.000 0.000 0.282 592 R C -0.894 175.502 176.300 0.159 0.000 0.969 592 R CA -0.988 55.022 56.100 -0.150 0.000 0.918 592 R CB 1.744 31.726 30.300 -0.530 0.000 1.175 592 R HN 0.289 nan 8.270 nan 0.000 0.464 593 D N 1.822 122.377 120.400 0.259 0.000 2.434 593 D HA -0.020 4.620 4.640 0.000 0.000 0.252 593 D C 0.305 176.752 176.300 0.245 0.000 1.185 593 D CA 0.296 54.430 54.000 0.223 0.000 0.886 593 D CB 1.023 41.953 40.800 0.218 0.000 1.148 593 D HN 0.507 nan 8.370 nan 0.000 0.483 594 K N 3.150 123.579 120.400 0.047 0.000 2.362 594 K HA -0.075 4.245 4.320 0.000 0.000 0.200 594 K C 1.660 178.271 176.600 0.019 0.000 1.046 594 K CA 0.518 56.836 56.287 0.053 0.000 0.952 594 K CB 0.261 32.744 32.500 -0.028 0.000 0.753 594 K HN 0.400 nan 8.250 nan 0.000 0.466 595 R N -0.222 120.284 120.500 0.010 0.000 2.280 595 R HA 0.018 4.358 4.340 0.000 0.000 0.207 595 R C 0.110 176.173 176.300 -0.396 0.000 1.043 595 R CA 0.549 56.527 56.100 -0.203 0.000 1.006 595 R CB 0.055 30.177 30.300 -0.296 0.000 0.885 595 R HN -0.019 nan 8.270 nan 0.000 0.467 596 F N -0.565 119.284 119.950 -0.169 0.000 2.507 596 F HA 0.309 4.836 4.527 0.000 0.000 0.327 596 F C 0.817 176.293 175.800 -0.540 0.000 1.068 596 F CA -1.055 56.744 58.000 -0.336 0.000 0.965 596 F CB 1.018 39.743 39.000 -0.457 0.000 1.192 596 F HN -0.112 nan 8.300 nan 0.000 0.476 597 H N 1.786 120.705 119.070 -0.252 0.000 2.548 597 H HA 0.278 4.834 4.556 0.000 0.000 0.331 597 H C -1.168 173.934 175.328 -0.377 0.000 1.093 597 H CA 0.006 55.937 56.048 -0.196 0.000 1.367 597 H CB 1.025 30.733 29.762 -0.089 0.000 1.455 597 H HN 0.536 nan 8.280 nan 0.000 0.519 598 Y N 0.719 121.104 120.300 0.142 0.000 2.598 598 Y HA 0.115 4.665 4.550 0.000 0.000 0.340 598 Y C 0.561 176.500 175.900 0.067 0.000 1.038 598 Y CA -0.958 57.192 58.100 0.084 0.000 1.100 598 Y CB 1.257 39.742 38.460 0.041 0.000 1.281 598 Y HN 0.659 nan 8.280 nan 0.000 0.488 599 D N -0.660 119.868 120.400 0.213 0.000 2.589 599 D HA 0.299 4.939 4.640 0.000 0.000 0.268 599 D C 0.627 176.986 176.300 0.099 0.000 1.182 599 D CA -0.599 53.474 54.000 0.122 0.000 1.087 599 D CB 0.460 41.307 40.800 0.078 0.000 1.186 599 D HN 0.469 nan 8.370 nan 0.000 0.620 600 R N -1.190 119.346 120.500 0.061 0.000 2.148 600 R HA 0.013 4.353 4.340 0.000 0.000 0.227 600 R C 0.473 176.793 176.300 0.033 0.000 1.103 600 R CA 0.910 57.033 56.100 0.039 0.000 0.983 600 R CB -0.327 29.987 30.300 0.024 0.000 0.874 600 R HN 0.366 nan 8.270 nan 0.000 0.451 601 N N 0.711 119.437 118.700 0.043 0.000 2.276 601 N HA 0.029 4.769 4.740 0.000 0.000 0.212 601 N C -0.585 174.960 175.510 0.059 0.000 1.127 601 N CA 0.017 53.090 53.050 0.038 0.000 0.834 601 N CB 0.168 38.675 38.487 0.034 0.000 1.014 601 N HN 0.065 nan 8.380 nan 0.000 0.491 602 N N 0.495 119.238 118.700 0.071 0.000 2.727 602 N HA -0.198 4.542 4.740 0.000 0.000 0.249 602 N C -0.847 174.746 175.510 0.138 0.000 1.048 602 N CA 0.726 53.811 53.050 0.058 0.000 0.714 602 N CB -1.089 37.385 38.487 -0.022 0.000 0.959 602 N HN 0.424 nan 8.380 nan 0.000 0.544 603 I N 0.274 120.959 120.570 0.190 0.000 2.437 603 I HA 0.375 4.545 4.170 0.000 0.000 0.298 603 I C 0.985 177.226 176.117 0.207 0.000 0.984 603 I CA -0.898 60.502 61.300 0.167 0.000 1.214 603 I CB 1.597 39.646 38.000 0.081 0.000 1.365 603 I HN 0.098 nan 8.210 nan 0.000 0.469 604 A N 5.499 128.374 122.820 0.092 0.000 2.484 604 A HA 0.331 4.651 4.320 0.000 0.000 0.268 604 A C 0.595 178.144 177.584 -0.058 0.000 1.114 604 A CA -0.055 51.900 52.037 -0.136 0.000 0.780 604 A CB 0.056 18.922 19.000 -0.225 0.000 1.061 604 A HN 0.630 nan 8.150 nan 0.000 0.505 605 V N 2.341 122.221 119.914 -0.058 0.000 3.548 605 V HA 0.456 4.576 4.120 0.000 0.000 0.279 605 V C 1.105 177.198 176.094 -0.002 0.000 1.446 605 V CA 0.751 63.046 62.300 -0.007 0.000 1.023 605 V CB -0.280 31.549 31.823 0.010 0.000 0.820 605 V HN 1.222 nan 8.190 nan 0.000 0.438 606 G N -0.592 108.228 108.800 0.034 0.000 2.490 606 G HA2 0.797 4.757 3.960 0.000 0.000 0.308 606 G HA3 0.797 4.757 3.960 0.000 0.000 0.308 606 G C -1.714 173.277 174.900 0.152 0.000 1.286 606 G CA 0.246 45.368 45.100 0.036 0.000 0.825 606 G HN 0.641 nan 8.290 nan 0.000 0.479 607 A N -0.908 122.002 122.820 0.150 0.000 2.599 607 A HA 0.703 5.023 4.320 0.000 0.000 0.290 607 A C -1.770 175.909 177.584 0.158 0.000 1.101 607 A CA -0.613 51.470 52.037 0.077 0.000 0.674 607 A CB 1.174 20.017 19.000 -0.262 0.000 1.277 607 A HN 0.509 nan 8.150 nan 0.000 0.419 608 D N 0.895 121.308 120.400 0.022 0.000 2.382 608 D HA 0.185 4.825 4.640 0.000 0.000 0.245 608 D C 0.986 177.279 176.300 -0.012 0.000 1.120 608 D CA 0.021 54.050 54.000 0.049 0.000 0.890 608 D CB 1.222 41.999 40.800 -0.037 0.000 1.201 608 D HN 0.603 nan 8.370 nan 0.000 0.433 609 E N 0.793 120.996 120.200 0.005 0.000 2.114 609 E HA -0.220 4.130 4.350 0.000 0.000 0.199 609 E C 1.899 178.495 176.600 -0.006 0.000 1.008 609 E CA 1.647 58.047 56.400 0.000 0.000 0.810 609 E CB 0.061 29.764 29.700 0.004 0.000 0.739 609 E HN 0.459 nan 8.360 nan 0.000 0.456 610 S N 0.584 116.272 115.700 -0.020 0.000 2.370 610 S HA -0.146 4.324 4.470 0.000 0.000 0.226 610 S C 2.249 176.827 174.600 -0.036 0.000 1.033 610 S CA 1.298 59.483 58.200 -0.025 0.000 1.011 610 S CB -0.636 62.544 63.200 -0.034 0.000 0.852 610 S HN 0.055 nan 8.310 nan 0.000 0.457 611 V N 1.884 121.752 119.914 -0.076 0.000 2.307 611 V HA -0.127 3.993 4.120 0.000 0.000 0.245 611 V C 2.623 178.681 176.094 -0.060 0.000 1.045 611 V CA 1.552 63.781 62.300 -0.119 0.000 1.024 611 V CB -0.949 30.711 31.823 -0.272 0.000 0.651 611 V HN 0.434 nan 8.190 nan 0.000 0.449 612 V N -0.105 119.797 119.914 -0.020 0.000 2.343 612 V HA -0.278 3.842 4.120 0.000 0.000 0.247 612 V C 2.457 178.687 176.094 0.228 0.000 1.051 612 V CA 2.059 64.418 62.300 0.097 0.000 1.036 612 V CB -0.770 31.111 31.823 0.096 0.000 0.654 612 V HN 0.538 nan 8.190 nan 0.000 0.451 613 K N -0.148 120.330 120.400 0.130 0.000 2.026 613 K HA -0.231 4.089 4.320 0.000 0.000 0.208 613 K C 2.245 178.922 176.600 0.128 0.000 1.048 613 K CA 1.691 58.057 56.287 0.131 0.000 0.929 613 K CB -0.223 32.302 32.500 0.042 0.000 0.713 613 K HN 0.311 nan 8.250 nan 0.000 0.439 614 E N 0.986 121.220 120.200 0.057 0.000 2.160 614 E HA -0.131 4.219 4.350 0.000 0.000 0.195 614 E C 1.589 178.201 176.600 0.019 0.000 0.991 614 E CA 1.257 57.673 56.400 0.027 0.000 0.810 614 E CB -0.138 29.560 29.700 -0.004 0.000 0.742 614 E HN 0.325 nan 8.360 nan 0.000 0.466 615 A N -0.924 121.894 122.820 -0.003 0.000 2.216 615 A HA -0.114 4.206 4.320 0.000 0.000 0.214 615 A C 0.998 178.431 177.584 -0.251 0.000 1.160 615 A CA 1.349 53.314 52.037 -0.121 0.000 0.725 615 A CB -0.536 18.362 19.000 -0.170 0.000 0.784 615 A HN 0.354 nan 8.150 nan 0.000 0.472 616 H N -2.625 116.473 119.070 0.048 0.000 2.893 616 H HA 0.245 4.801 4.556 0.000 0.000 0.270 616 H C 1.543 176.898 175.328 0.045 0.000 1.095 616 H CA -0.012 56.068 56.048 0.053 0.000 1.186 616 H CB 0.294 30.097 29.762 0.069 0.000 1.562 616 H HN 0.384 nan 8.280 nan 0.000 0.536 617 R N 1.333 121.900 120.500 0.112 0.000 2.346 617 R HA -0.003 4.337 4.340 0.000 0.000 0.199 617 R C -0.436 175.896 176.300 0.053 0.000 1.015 617 R CA 0.539 56.680 56.100 0.067 0.000 1.058 617 R CB 0.167 30.487 30.300 0.033 0.000 0.921 617 R HN 0.356 nan 8.270 nan 0.000 0.475 618 E N 0.636 120.871 120.200 0.058 0.000 2.751 618 E HA 0.117 4.467 4.350 0.000 0.000 0.219 618 E C -1.181 175.455 176.600 0.059 0.000 1.060 618 E CA -0.388 56.038 56.400 0.044 0.000 0.893 618 E CB 1.615 31.330 29.700 0.024 0.000 1.300 618 E HN -0.007 nan 8.360 nan 0.000 0.433 619 V N 4.173 124.135 119.914 0.080 0.000 2.370 619 V HA 0.014 4.134 4.120 0.000 0.000 0.257 619 V C 1.479 177.611 176.094 0.064 0.000 1.064 619 V CA -0.178 62.179 62.300 0.097 0.000 0.975 619 V CB 0.112 32.038 31.823 0.172 0.000 1.067 619 V HN 0.648 nan 8.190 nan 0.000 0.485 620 I N 2.493 123.090 120.570 0.044 0.000 2.394 620 I HA 0.003 4.173 4.170 0.000 0.000 0.251 620 I C 1.012 177.145 176.117 0.026 0.000 1.136 620 I CA 1.247 62.563 61.300 0.028 0.000 1.425 620 I CB -0.687 37.323 38.000 0.016 0.000 1.079 620 I HN 0.737 nan 8.210 nan 0.000 0.425 621 N N -0.066 118.651 118.700 0.029 0.000 2.636 621 N HA 0.211 4.951 4.740 0.000 0.000 0.261 621 N C -1.400 174.121 175.510 0.019 0.000 1.195 621 N CA -0.232 52.832 53.050 0.024 0.000 0.902 621 N CB 1.847 40.334 38.487 0.000 0.000 1.627 621 N HN -0.004 nan 8.380 nan 0.000 0.491 622 S N 0.064 115.783 115.700 0.031 0.000 2.548 622 S HA 0.903 5.374 4.470 0.000 0.000 0.276 622 S C -0.547 174.073 174.600 0.033 0.000 1.129 622 S CA -0.372 57.830 58.200 0.004 0.000 0.931 622 S CB 1.400 64.651 63.200 0.084 0.000 1.068 622 S HN 0.857 nan 8.310 nan 0.000 0.480 623 S N 0.428 116.144 115.700 0.027 0.000 3.070 623 S HA 0.574 5.044 4.470 0.000 0.000 0.320 623 S C 0.653 175.341 174.600 0.148 0.000 1.215 623 S CA -0.004 58.240 58.200 0.074 0.000 0.956 623 S CB 0.291 63.522 63.200 0.050 0.000 1.337 623 S HN 1.245 nan 8.310 nan 0.000 0.639 624 T N -1.619 113.029 114.554 0.156 0.000 3.107 624 T HA 0.345 4.695 4.350 0.000 0.000 0.249 624 T C 0.826 175.715 174.700 0.315 0.000 1.096 624 T CA 0.464 62.701 62.100 0.228 0.000 1.012 624 T CB -0.339 68.623 68.868 0.156 0.000 0.977 624 T HN 0.594 nan 8.240 nan 0.000 0.527 625 E N 0.627 120.938 120.200 0.186 0.000 2.364 625 E HA 0.448 4.798 4.350 0.000 0.000 0.196 625 E C 1.093 177.575 176.600 -0.196 0.000 0.990 625 E CA 0.125 56.601 56.400 0.126 0.000 0.886 625 E CB 0.598 30.366 29.700 0.112 0.000 0.866 625 E HN 0.667 nan 8.360 nan 0.000 0.493 626 G N 0.359 108.806 108.800 -0.588 0.000 2.356 626 G HA2 0.159 4.119 3.960 0.000 0.000 0.288 626 G HA3 0.159 4.119 3.960 0.000 0.000 0.288 626 G C -1.779 172.686 174.900 -0.726 0.000 1.302 626 G CA -1.060 43.120 45.100 -1.533 0.000 0.887 626 G HN -0.019 nan 8.290 nan 0.000 0.521 627 L N -0.152 120.649 121.223 -0.703 0.000 2.334 627 L HA 0.731 5.071 4.340 0.000 0.000 0.276 627 L C -0.641 176.206 176.870 -0.038 0.000 1.014 627 L CA -0.981 53.662 54.840 -0.329 0.000 0.815 627 L CB 1.879 43.694 42.059 -0.406 0.000 1.268 627 L HN 0.457 nan 8.230 nan 0.000 0.428 628 L N 3.980 125.230 121.223 0.045 0.000 2.335 628 L HA 0.489 4.829 4.340 0.000 0.000 0.268 628 L C -0.720 176.175 176.870 0.041 0.000 1.037 628 L CA 0.004 54.904 54.840 0.101 0.000 0.895 628 L CB 0.690 42.782 42.059 0.054 0.000 1.266 628 L HN 0.381 nan 8.230 nan 0.000 0.439 629 L N 3.173 124.416 121.223 0.034 0.000 2.416 629 L HA 0.484 4.824 4.340 0.000 0.000 0.263 629 L C 0.350 177.239 176.870 0.031 0.000 1.065 629 L CA -0.282 54.580 54.840 0.035 0.000 0.798 629 L CB 0.816 42.903 42.059 0.047 0.000 1.267 629 L HN 0.504 nan 8.230 nan 0.000 0.467 630 N N 0.094 118.808 118.700 0.022 0.000 2.851 630 N HA 0.484 5.224 4.740 0.000 0.000 0.248 630 N C -1.297 174.209 175.510 -0.006 0.000 1.221 630 N CA -0.152 52.905 53.050 0.012 0.000 0.847 630 N CB 0.219 38.713 38.487 0.011 0.000 1.150 630 N HN 0.391 nan 8.380 nan 0.000 0.507 631 I N -0.181 120.381 120.570 -0.014 0.000 2.428 631 I HA 0.194 4.364 4.170 0.000 0.000 0.296 631 I C 0.361 176.465 176.117 -0.021 0.000 0.985 631 I CA -0.937 60.331 61.300 -0.053 0.000 1.260 631 I CB 0.992 38.946 38.000 -0.077 0.000 1.389 631 I HN 0.286 nan 8.210 nan 0.000 0.484 632 D N 6.021 126.407 120.400 -0.023 0.000 2.426 632 D HA -0.051 4.589 4.640 0.000 0.000 0.261 632 D C 1.083 177.393 176.300 0.016 0.000 1.245 632 D CA 0.144 54.148 54.000 0.007 0.000 0.917 632 D CB 0.841 41.657 40.800 0.025 0.000 1.123 632 D HN 0.325 nan 8.370 nan 0.000 0.508 633 K N 3.163 123.574 120.400 0.018 0.000 2.293 633 K HA -0.172 4.148 4.320 0.000 0.000 0.204 633 K C 0.804 177.415 176.600 0.019 0.000 1.045 633 K CA 1.060 57.360 56.287 0.021 0.000 0.933 633 K CB 0.087 32.599 32.500 0.019 0.000 0.736 633 K HN 0.515 nan 8.250 nan 0.000 0.463 634 D N 0.541 120.950 120.400 0.015 0.000 2.216 634 D HA 0.057 4.697 4.640 0.000 0.000 0.208 634 D C 2.104 178.404 176.300 0.001 0.000 0.960 634 D CA 0.329 54.326 54.000 -0.005 0.000 0.861 634 D CB -0.103 40.682 40.800 -0.024 0.000 0.985 634 D HN 0.120 nan 8.370 nan 0.000 0.493 635 I N 1.595 122.197 120.570 0.054 0.000 2.286 635 I HA -0.206 3.964 4.170 0.000 0.000 0.248 635 I C 1.810 177.986 176.117 0.098 0.000 1.115 635 I CA 0.784 62.163 61.300 0.133 0.000 1.392 635 I CB -0.077 38.006 38.000 0.138 0.000 1.065 635 I HN -0.027 nan 8.210 nan 0.000 0.418 636 R N 1.606 122.142 120.500 0.060 0.000 2.858 636 R HA -0.048 4.292 4.340 0.000 0.000 0.228 636 R C 0.745 177.074 176.300 0.048 0.000 1.471 636 R CA 0.465 56.605 56.100 0.066 0.000 1.342 636 R CB -0.442 29.901 30.300 0.072 0.000 1.152 636 R HN 0.312 nan 8.270 nan 0.000 0.521 637 K N 0.838 121.261 120.400 0.038 0.000 2.374 637 K HA 0.188 4.508 4.320 0.000 0.000 0.202 637 K C 0.892 177.503 176.600 0.019 0.000 1.040 637 K CA 0.007 56.305 56.287 0.018 0.000 1.085 637 K CB 0.665 33.162 32.500 -0.006 0.000 0.873 637 K HN 0.400 nan 8.250 nan 0.000 0.539 638 I N -2.083 118.512 120.570 0.042 0.000 3.947 638 I HA 0.279 4.449 4.170 0.000 0.000 0.327 638 I C -0.833 175.295 176.117 0.018 0.000 1.519 638 I CA -0.569 60.756 61.300 0.042 0.000 1.122 638 I CB 0.406 38.465 38.000 0.099 0.000 1.146 638 I HN -0.212 nan 8.210 nan 0.000 0.442 639 L N 1.415 122.637 121.223 -0.003 0.000 2.342 639 L HA 0.416 4.756 4.340 0.000 0.000 0.276 639 L C 1.378 178.188 176.870 -0.101 0.000 0.997 639 L CA 0.033 54.826 54.840 -0.078 0.000 0.838 639 L CB 1.885 43.881 42.059 -0.106 0.000 1.224 639 L HN 0.219 nan 8.230 nan 0.000 0.416 640 S N 1.021 116.666 115.700 -0.091 0.000 2.436 640 S HA 0.450 4.920 4.470 0.000 0.000 0.228 640 S C 0.788 175.335 174.600 -0.088 0.000 1.014 640 S CA 0.536 58.716 58.200 -0.033 0.000 0.950 640 S CB 0.118 63.355 63.200 0.062 0.000 0.784 640 S HN 0.869 nan 8.310 nan 0.000 0.504 641 G N -1.002 107.661 108.800 -0.228 0.000 2.315 641 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 641 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 641 G C -2.192 172.451 174.900 -0.429 0.000 1.300 641 G CA -1.009 43.932 45.100 -0.265 0.000 0.843 641 G HN 0.181 nan 8.290 nan 0.000 0.527 642 Y N -0.770 119.545 120.300 0.025 0.000 2.446 642 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 642 Y C 0.452 176.379 175.900 0.044 0.000 0.984 642 Y CA -0.808 57.315 58.100 0.039 0.000 1.058 642 Y CB 2.264 40.743 38.460 0.033 0.000 1.220 642 Y HN 0.407 nan 8.280 nan 0.000 0.455 643 I N 3.561 124.271 120.570 0.233 0.000 2.321 643 I HA 0.358 4.528 4.170 0.000 0.000 0.291 643 I C -0.851 175.389 176.117 0.205 0.000 0.998 643 I CA -0.802 60.587 61.300 0.148 0.000 1.227 643 I CB 0.983 39.015 38.000 0.053 0.000 1.368 643 I HN 0.258 nan 8.210 nan 0.000 0.466 644 V N 6.618 126.598 119.914 0.109 0.000 2.472 644 V HA 0.448 4.568 4.120 0.000 0.000 0.290 644 V C -0.038 176.045 176.094 -0.018 0.000 1.037 644 V CA -0.407 61.903 62.300 0.017 0.000 0.908 644 V CB 1.484 33.230 31.823 -0.127 0.000 0.985 644 V HN 0.881 nan 8.190 nan 0.000 0.454 645 E N 4.562 124.755 120.200 -0.012 0.000 2.413 645 E HA 0.716 5.066 4.350 0.000 0.000 0.277 645 E C -1.763 174.806 176.600 -0.052 0.000 0.958 645 E CA -0.959 55.431 56.400 -0.016 0.000 0.779 645 E CB 2.411 32.141 29.700 0.050 0.000 1.278 645 E HN 0.489 nan 8.360 nan 0.000 0.456 646 I N 1.003 121.526 120.570 -0.078 0.000 2.530 646 I HA 0.393 4.563 4.170 0.000 0.000 0.297 646 I C -0.480 175.565 176.117 -0.119 0.000 1.011 646 I CA -0.871 60.367 61.300 -0.103 0.000 1.107 646 I CB 2.061 39.972 38.000 -0.148 0.000 1.285 646 I HN 0.619 nan 8.210 nan 0.000 0.436 647 E N 4.407 124.546 120.200 -0.101 0.000 2.176 647 E HA 0.151 4.501 4.350 0.000 0.000 0.267 647 E C -1.218 175.298 176.600 -0.141 0.000 0.893 647 E CA -0.701 55.648 56.400 -0.084 0.000 0.761 647 E CB 1.561 31.267 29.700 0.009 0.000 1.133 647 E HN 0.508 nan 8.360 nan 0.000 0.409 648 D N 2.363 122.645 120.400 -0.196 0.000 2.399 648 D HA -0.056 4.584 4.640 0.000 0.000 0.241 648 D C 1.146 177.557 176.300 0.186 0.000 1.133 648 D CA 0.278 54.204 54.000 -0.125 0.000 0.890 648 D CB 1.548 42.289 40.800 -0.098 0.000 1.201 648 D HN 0.631 nan 8.370 nan 0.000 0.432 649 T N 0.579 115.383 114.554 0.416 0.000 2.918 649 T HA -0.232 4.118 4.350 0.000 0.000 0.271 649 T C 1.380 176.152 174.700 0.120 0.000 1.104 649 T CA 1.609 63.840 62.100 0.218 0.000 1.114 649 T CB 0.022 68.972 68.868 0.136 0.000 0.855 649 T HN 0.573 nan 8.240 nan 0.000 0.518 650 E N 0.773 121.036 120.200 0.107 0.000 2.340 650 E HA 0.338 4.688 4.350 0.000 0.000 0.198 650 E C 1.531 178.153 176.600 0.038 0.000 0.961 650 E CA 0.569 57.004 56.400 0.059 0.000 0.905 650 E CB 0.047 29.777 29.700 0.050 0.000 0.884 650 E HN 0.573 nan 8.360 nan 0.000 0.491 651 G N 0.482 109.300 108.800 0.030 0.000 2.789 651 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 651 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 651 G C -0.146 174.747 174.900 -0.013 0.000 0.980 651 G CA -0.332 44.775 45.100 0.011 0.000 0.848 651 G HN 0.091 nan 8.290 nan 0.000 0.591 652 L N 1.042 122.246 121.223 -0.033 0.000 2.483 652 L HA 0.388 4.728 4.340 0.000 0.000 0.275 652 L C 0.204 177.029 176.870 -0.075 0.000 1.220 652 L CA 0.164 54.969 54.840 -0.059 0.000 0.833 652 L CB 0.580 42.589 42.059 -0.084 0.000 1.102 652 L HN -0.086 nan 8.230 nan 0.000 0.490 653 K N 3.373 123.732 120.400 -0.067 0.000 2.616 653 K HA 0.237 4.557 4.320 0.000 0.000 0.241 653 K C -0.976 175.580 176.600 -0.072 0.000 0.961 653 K CA -0.295 55.954 56.287 -0.064 0.000 0.942 653 K CB 1.735 34.205 32.500 -0.049 0.000 1.153 653 K HN 0.496 nan 8.250 nan 0.000 0.452 654 E N 3.423 123.571 120.200 -0.086 0.000 2.035 654 E HA 0.167 4.517 4.350 0.000 0.000 0.271 654 E C -0.727 175.834 176.600 -0.065 0.000 0.953 654 E CA -0.593 55.762 56.400 -0.075 0.000 0.777 654 E CB 0.970 30.619 29.700 -0.086 0.000 1.104 654 E HN 0.134 nan 8.360 nan 0.000 0.408 655 V N 6.941 126.821 119.914 -0.057 0.000 2.439 655 V HA -0.022 4.098 4.120 0.000 0.000 0.271 655 V C 1.516 177.589 176.094 -0.036 0.000 1.040 655 V CA -0.363 61.906 62.300 -0.051 0.000 1.002 655 V CB 0.448 32.233 31.823 -0.063 0.000 1.000 655 V HN 0.761 nan 8.190 nan 0.000 0.477 656 I N 4.478 125.027 120.570 -0.035 0.000 2.072 656 I HA -0.111 4.059 4.170 0.000 0.000 0.235 656 I C 1.426 177.553 176.117 0.017 0.000 1.058 656 I CA 1.252 62.545 61.300 -0.012 0.000 1.320 656 I CB -1.055 36.927 38.000 -0.029 0.000 1.047 656 I HN 0.848 nan 8.210 nan 0.000 0.397 657 N N 1.808 120.520 118.700 0.020 0.000 3.124 657 N HA -0.009 4.731 4.740 0.000 0.000 0.284 657 N C -0.225 175.254 175.510 -0.052 0.000 1.209 657 N CA -0.073 52.978 53.050 0.002 0.000 1.149 657 N CB -0.319 38.165 38.487 -0.006 0.000 1.434 657 N HN 0.140 nan 8.380 nan 0.000 0.529 658 D N 1.088 121.468 120.400 -0.034 0.000 3.038 658 D HA 0.145 4.786 4.640 0.000 0.000 0.243 658 D C -0.565 175.716 176.300 -0.031 0.000 1.245 658 D CA -0.031 53.947 54.000 -0.037 0.000 0.871 658 D CB -0.075 40.710 40.800 -0.026 0.000 1.089 658 D HN 0.358 nan 8.370 nan 0.000 0.464 659 R N 0.081 120.542 120.500 -0.066 0.000 2.651 659 R HA 0.104 4.444 4.340 0.000 0.000 0.278 659 R C 0.791 177.041 176.300 -0.084 0.000 1.010 659 R CA -0.785 55.286 56.100 -0.048 0.000 0.896 659 R CB 1.151 31.390 30.300 -0.101 0.000 1.211 659 R HN 0.139 nan 8.270 nan 0.000 0.456 660 Y N 0.506 120.759 120.300 -0.080 0.000 2.298 660 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 660 Y C 0.781 176.687 175.900 0.009 0.000 1.164 660 Y CA 1.673 59.730 58.100 -0.072 0.000 1.229 660 Y CB -0.121 38.276 38.460 -0.104 0.000 0.977 660 Y HN 0.515 nan 8.280 nan 0.000 0.538 661 D N -0.286 119.608 120.400 -0.843 0.000 2.525 661 D HA 0.141 4.781 4.640 0.000 0.000 0.229 661 D C 0.152 176.152 176.300 -0.500 0.000 1.202 661 D CA -0.017 53.613 54.000 -0.618 0.000 0.828 661 D CB -0.463 39.809 40.800 -0.880 0.000 1.008 661 D HN 0.531 nan 8.370 nan 0.000 0.493 662 M N 0.434 119.707 119.600 -0.545 0.000 3.004 662 M HA 0.302 4.782 4.480 0.000 0.000 0.365 662 M C 0.420 176.257 176.300 -0.771 0.000 1.317 662 M CA -0.066 54.599 55.300 -1.057 0.000 0.821 662 M CB 0.940 32.934 32.600 -1.011 0.000 1.387 662 M HN -0.023 nan 8.290 nan 0.000 0.501 663 L N 0.200 121.193 121.223 -0.383 0.000 2.515 663 L HA 0.116 4.456 4.340 0.000 0.000 0.223 663 L C 1.135 177.970 176.870 -0.058 0.000 1.079 663 L CA 0.020 54.769 54.840 -0.151 0.000 0.857 663 L CB -0.114 41.918 42.059 -0.045 0.000 1.050 663 L HN 0.499 nan 8.230 nan 0.000 0.476 664 N N 2.680 121.338 118.700 -0.070 0.000 3.027 664 N HA -0.056 4.684 4.740 0.000 0.000 0.309 664 N C 0.625 176.225 175.510 0.150 0.000 1.222 664 N CA 0.238 53.306 53.050 0.030 0.000 1.187 664 N CB -0.235 38.249 38.487 -0.006 0.000 1.458 664 N HN 0.571 nan 8.380 nan 0.000 0.535 665 I N -2.957 117.705 120.570 0.154 0.000 4.018 665 I HA 0.195 4.365 4.170 0.000 0.000 0.337 665 I C -0.134 176.000 176.117 0.027 0.000 1.327 665 I CA -0.523 60.855 61.300 0.130 0.000 1.100 665 I CB 0.011 38.103 38.000 0.153 0.000 1.025 665 I HN 0.175 nan 8.210 nan 0.000 0.396 666 S N 1.865 117.632 115.700 0.111 0.000 2.461 666 S HA 0.584 5.054 4.470 0.000 0.000 0.322 666 S C 0.172 174.822 174.600 0.084 0.000 1.063 666 S CA -0.436 57.823 58.200 0.099 0.000 1.120 666 S CB 0.840 64.259 63.200 0.365 0.000 0.968 666 S HN 0.427 nan 8.310 nan 0.000 0.467 667 S N 3.440 119.177 115.700 0.063 0.000 2.758 667 S HA 0.798 5.268 4.470 0.000 0.000 0.292 667 S C -0.669 173.992 174.600 0.103 0.000 1.131 667 S CA -0.953 57.301 58.200 0.089 0.000 0.997 667 S CB 0.791 64.056 63.200 0.109 0.000 1.111 667 S HN 0.707 nan 8.310 nan 0.000 0.552 668 L N 0.746 122.018 121.223 0.082 0.000 2.356 668 L HA 0.716 5.056 4.340 0.000 0.000 0.277 668 L C 0.364 177.265 176.870 0.052 0.000 0.996 668 L CA -0.397 54.485 54.840 0.069 0.000 0.822 668 L CB 1.072 43.161 42.059 0.050 0.000 1.256 668 L HN 1.059 nan 8.230 nan 0.000 0.413 669 R N 2.734 123.262 120.500 0.047 0.000 2.649 669 R HA 0.321 4.661 4.340 0.000 0.000 0.270 669 R C 0.842 177.146 176.300 0.006 0.000 1.105 669 R CA 0.514 56.624 56.100 0.016 0.000 1.193 669 R CB -0.517 29.781 30.300 -0.003 0.000 1.120 669 R HN 0.854 nan 8.270 nan 0.000 0.561 670 Q N -0.000 119.796 119.800 -0.007 0.000 2.436 670 Q HA -0.077 4.263 4.340 0.000 0.000 0.209 670 Q C -0.057 175.939 176.000 -0.007 0.000 0.965 670 Q CA 1.348 57.147 55.803 -0.008 0.000 0.910 670 Q CB 0.365 29.095 28.738 -0.014 0.000 0.980 670 Q HN 0.830 nan 8.270 nan 0.000 0.491 671 D N -0.212 120.183 120.400 -0.009 0.000 2.395 671 D HA 0.145 4.785 4.640 0.000 0.000 0.226 671 D C 0.938 177.238 176.300 0.000 0.000 1.146 671 D CA 0.278 54.274 54.000 -0.007 0.000 0.830 671 D CB 0.078 40.870 40.800 -0.013 0.000 0.958 671 D HN 0.391 nan 8.370 nan 0.000 0.501 672 G N 0.583 109.387 108.800 0.006 0.000 2.155 672 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 672 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 672 G C 0.099 175.010 174.900 0.019 0.000 0.983 672 G CA 0.189 45.297 45.100 0.012 0.000 0.676 672 G HN 0.457 nan 8.290 nan 0.000 0.528 673 K N 1.225 121.637 120.400 0.020 0.000 2.211 673 K HA 0.447 4.767 4.320 0.000 0.000 0.275 673 K C 0.283 176.917 176.600 0.056 0.000 1.024 673 K CA -0.309 55.995 56.287 0.029 0.000 0.887 673 K CB 1.013 33.524 32.500 0.017 0.000 1.084 673 K HN 0.117 nan 8.250 nan 0.000 0.463 674 T N 2.969 117.560 114.554 0.063 0.000 2.919 674 T HA 0.150 4.500 4.350 0.000 0.000 0.302 674 T C -0.659 174.116 174.700 0.125 0.000 1.031 674 T CA 0.089 62.240 62.100 0.086 0.000 1.127 674 T CB 0.070 68.984 68.868 0.076 0.000 0.952 674 T HN 0.334 nan 8.240 nan 0.000 0.540 675 F N 4.131 124.051 119.950 -0.050 0.000 2.539 675 F HA 0.560 5.087 4.527 0.000 0.000 0.328 675 F C -1.108 174.615 175.800 -0.128 0.000 1.148 675 F CA -1.575 56.360 58.000 -0.107 0.000 0.940 675 F CB 0.639 39.579 39.000 -0.099 0.000 1.194 675 F HN 0.422 nan 8.300 nan 0.000 0.438 676 I N 5.178 125.239 120.570 -0.848 0.000 2.325 676 I HA 0.166 4.336 4.170 0.000 0.000 0.291 676 I C -0.621 174.667 176.117 -1.381 0.000 1.019 676 I CA -0.333 60.442 61.300 -0.875 0.000 1.302 676 I CB 0.931 38.523 38.000 -0.681 0.000 1.401 676 I HN 0.512 nan 8.210 nan 0.000 0.485 677 D N 5.609 125.418 120.400 -0.984 0.000 2.274 677 D HA 0.254 4.894 4.640 0.000 0.000 0.239 677 D C 0.421 176.604 176.300 -0.195 0.000 1.104 677 D CA -0.220 53.346 54.000 -0.724 0.000 0.840 677 D CB 0.854 41.456 40.800 -0.329 0.000 1.100 677 D HN 0.201 nan 8.370 nan 0.000 0.477 678 F N 2.317 122.187 119.950 -0.133 0.000 2.270 678 F HA 0.109 4.636 4.527 0.000 0.000 0.295 678 F C 2.011 177.812 175.800 0.003 0.000 1.087 678 F CA 0.565 58.536 58.000 -0.047 0.000 1.365 678 F CB -0.491 38.485 39.000 -0.039 0.000 1.056 678 F HN 0.394 nan 8.300 nan 0.000 0.506 679 K N 0.463 120.978 120.400 0.192 0.000 2.515 679 K HA -0.160 4.160 4.320 0.000 0.000 0.196 679 K C 1.842 178.473 176.600 0.052 0.000 1.038 679 K CA 0.665 57.023 56.287 0.118 0.000 0.967 679 K CB -0.031 32.527 32.500 0.098 0.000 0.780 679 K HN 0.204 nan 8.250 nan 0.000 0.483 680 K N 0.683 121.106 120.400 0.037 0.000 1.965 680 K HA -0.134 4.186 4.320 0.000 0.000 0.214 680 K C 0.768 177.249 176.600 -0.198 0.000 1.042 680 K CA 1.403 57.633 56.287 -0.095 0.000 0.950 680 K CB -0.061 32.394 32.500 -0.074 0.000 0.733 680 K HN 0.057 nan 8.250 nan 0.000 0.441 681 Y N 0.951 121.273 120.300 0.036 0.000 2.596 681 Y HA 0.148 4.698 4.550 0.000 0.000 0.316 681 Y C 0.749 176.665 175.900 0.027 0.000 1.156 681 Y CA -0.644 57.470 58.100 0.023 0.000 1.300 681 Y CB -0.101 38.366 38.460 0.012 0.000 1.130 681 Y HN 0.237 nan 8.280 nan 0.000 0.518 682 N N 0.173 118.940 118.700 0.111 0.000 2.605 682 N HA 0.038 4.778 4.740 0.000 0.000 0.277 682 N C -0.167 175.372 175.510 0.048 0.000 1.355 682 N CA 0.254 53.353 53.050 0.083 0.000 0.849 682 N CB 0.253 38.792 38.487 0.085 0.000 1.111 682 N HN -0.100 nan 8.380 nan 0.000 0.441 683 D N 0.212 120.635 120.400 0.039 0.000 2.894 683 D HA 0.240 4.880 4.640 0.000 0.000 0.273 683 D C -0.461 175.847 176.300 0.013 0.000 1.328 683 D CA -0.019 53.994 54.000 0.021 0.000 0.845 683 D CB -0.104 40.708 40.800 0.020 0.000 1.072 683 D HN 0.443 nan 8.370 nan 0.000 0.484 684 K N -0.128 120.276 120.400 0.008 0.000 3.020 684 K HA -0.200 4.120 4.320 0.000 0.000 0.266 684 K C -0.335 176.281 176.600 0.027 0.000 1.067 684 K CA 0.608 56.900 56.287 0.008 0.000 0.780 684 K CB -1.076 31.419 32.500 -0.008 0.000 1.220 684 K HN 0.346 nan 8.250 nan 0.000 0.483 685 L N -0.293 120.956 121.223 0.044 0.000 2.354 685 L HA 0.477 4.817 4.340 0.000 0.000 0.269 685 L C -2.073 174.849 176.870 0.088 0.000 1.005 685 L CA -2.524 52.349 54.840 0.055 0.000 0.819 685 L CB 1.615 43.701 42.059 0.044 0.000 1.311 685 L HN -0.223 nan 8.230 nan 0.000 0.423 686 P HA -0.015 nan 4.420 nan 0.000 0.272 686 P C -0.795 176.596 177.300 0.151 0.000 1.248 686 P CA -0.245 62.935 63.100 0.133 0.000 0.799 686 P CB 0.515 32.286 31.700 0.118 0.000 0.997 687 L N 1.699 123.024 121.223 0.171 0.000 2.283 687 L HA 0.287 4.627 4.340 0.000 0.000 0.287 687 L C -0.535 176.423 176.870 0.146 0.000 1.073 687 L CA -0.712 54.204 54.840 0.128 0.000 0.822 687 L CB -0.261 41.832 42.059 0.057 0.000 1.186 687 L HN 0.290 nan 8.230 nan 0.000 0.436 688 Y N 6.529 126.853 120.300 0.040 0.000 2.313 688 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 688 Y C -0.656 175.280 175.900 0.061 0.000 1.071 688 Y CA -0.740 57.389 58.100 0.049 0.000 1.169 688 Y CB 0.749 39.235 38.460 0.043 0.000 1.192 688 Y HN 0.392 nan 8.280 nan 0.000 0.487 689 I N 5.835 126.019 120.570 -0.644 0.000 2.418 689 I HA 0.145 4.315 4.170 0.000 0.000 0.287 689 I C 0.742 176.474 176.117 -0.641 0.000 1.008 689 I CA -0.593 60.412 61.300 -0.491 0.000 1.104 689 I CB 1.990 39.923 38.000 -0.113 0.000 1.264 689 I HN 0.744 nan 8.210 nan 0.000 0.438 690 S N 4.736 120.190 115.700 -0.411 0.000 2.595 690 S HA -0.033 4.437 4.470 0.000 0.000 0.235 690 S C 0.398 174.939 174.600 -0.099 0.000 0.974 690 S CA 0.774 58.889 58.200 -0.142 0.000 0.942 690 S CB -0.414 62.886 63.200 0.167 0.000 0.766 690 S HN 0.753 nan 8.310 nan 0.000 0.536 691 N N -0.379 118.200 118.700 -0.202 0.000 2.999 691 N HA 0.293 5.033 4.740 0.000 0.000 0.244 691 N C -3.044 172.300 175.510 -0.277 0.000 1.106 691 N CA -1.240 51.574 53.050 -0.395 0.000 1.018 691 N CB 1.263 39.195 38.487 -0.926 0.000 1.600 691 N HN -0.268 nan 8.380 nan 0.000 0.621 692 P HA 0.020 nan 4.420 nan 0.000 0.234 692 P C 0.108 177.477 177.300 0.115 0.000 1.162 692 P CA 0.874 63.987 63.100 0.022 0.000 0.759 692 P CB 0.227 31.950 31.700 0.038 0.000 0.813 693 N N -2.363 116.309 118.700 -0.048 0.000 2.299 693 N HA 0.018 4.758 4.740 0.000 0.000 0.187 693 N C 0.069 175.607 175.510 0.047 0.000 1.099 693 N CA 0.045 53.115 53.050 0.034 0.000 0.867 693 N CB -0.277 38.176 38.487 -0.057 0.000 0.974 693 N HN 0.301 nan 8.380 nan 0.000 0.477 694 Y N 1.603 121.920 120.300 0.029 0.000 2.465 694 Y HA 0.079 4.630 4.550 0.000 0.000 0.331 694 Y C 0.772 176.668 175.900 -0.007 0.000 1.102 694 Y CA -0.572 57.526 58.100 -0.003 0.000 1.358 694 Y CB 0.626 39.063 38.460 -0.037 0.000 1.213 694 Y HN -0.320 nan 8.280 nan 0.000 0.525 695 K N 2.422 122.921 120.400 0.165 0.000 2.295 695 K HA 0.300 4.620 4.320 0.000 0.000 0.270 695 K C -0.887 175.749 176.600 0.061 0.000 1.011 695 K CA -0.447 55.886 56.287 0.076 0.000 0.953 695 K CB 0.952 33.477 32.500 0.041 0.000 0.956 695 K HN 0.324 nan 8.250 nan 0.000 0.477 696 V N 3.932 123.892 119.914 0.077 0.000 2.328 696 V HA 0.170 4.290 4.120 0.000 0.000 0.278 696 V C -0.627 175.539 176.094 0.120 0.000 1.021 696 V CA -0.970 61.362 62.300 0.053 0.000 0.838 696 V CB 1.012 32.868 31.823 0.055 0.000 0.999 696 V HN 0.697 nan 8.190 nan 0.000 0.447 697 N N 3.426 122.152 118.700 0.043 0.000 2.405 697 N HA 0.664 5.404 4.740 0.000 0.000 0.299 697 N C -0.814 174.699 175.510 0.005 0.000 1.075 697 N CA -0.364 52.701 53.050 0.026 0.000 0.884 697 N CB 2.308 40.817 38.487 0.035 0.000 1.194 697 N HN 0.366 nan 8.380 nan 0.000 0.491 698 V N 2.728 122.603 119.914 -0.064 0.000 2.487 698 V HA 0.438 4.558 4.120 0.000 0.000 0.298 698 V C -1.057 174.947 176.094 -0.149 0.000 1.028 698 V CA -0.640 61.653 62.300 -0.011 0.000 0.860 698 V CB 0.613 32.425 31.823 -0.019 0.000 0.991 698 V HN 0.535 nan 8.190 nan 0.000 0.427 699 Y N 2.152 122.509 120.300 0.094 0.000 2.509 699 Y HA 0.797 5.347 4.550 0.000 0.000 0.341 699 Y C 0.455 176.454 175.900 0.164 0.000 1.038 699 Y CA -0.793 57.356 58.100 0.081 0.000 1.089 699 Y CB 1.998 40.477 38.460 0.032 0.000 1.241 699 Y HN 0.688 nan 8.280 nan 0.000 0.468 700 A N 1.391 124.340 122.820 0.215 0.000 2.324 700 A HA 0.767 5.087 4.320 0.000 0.000 0.330 700 A C -1.356 176.208 177.584 -0.034 0.000 1.165 700 A CA -0.696 51.358 52.037 0.029 0.000 0.813 700 A CB 0.788 19.799 19.000 0.017 0.000 1.197 700 A HN 0.513 nan 8.150 nan 0.000 0.484 701 V N 2.826 122.651 119.914 -0.149 0.000 2.326 701 V HA 0.351 4.471 4.120 0.000 0.000 0.281 701 V C 0.573 176.607 176.094 -0.099 0.000 1.015 701 V CA -0.347 61.896 62.300 -0.096 0.000 0.823 701 V CB 0.756 32.529 31.823 -0.083 0.000 1.009 701 V HN 1.045 nan 8.190 nan 0.000 0.436 702 T N 1.455 115.966 114.554 -0.071 0.000 2.900 702 T HA 0.231 4.581 4.350 0.000 0.000 0.307 702 T C 1.177 175.842 174.700 -0.058 0.000 1.065 702 T CA -0.457 61.608 62.100 -0.059 0.000 1.105 702 T CB 1.139 69.967 68.868 -0.068 0.000 0.979 702 T HN 0.591 nan 8.240 nan 0.000 0.544 703 K N 1.358 121.735 120.400 -0.038 0.000 2.034 703 K HA -0.254 4.066 4.320 0.000 0.000 0.214 703 K C 2.380 178.950 176.600 -0.050 0.000 1.051 703 K CA 2.336 58.604 56.287 -0.031 0.000 0.931 703 K CB -0.306 32.188 32.500 -0.011 0.000 0.715 703 K HN 0.938 nan 8.250 nan 0.000 0.446 704 E N 0.527 120.693 120.200 -0.057 0.000 2.267 704 E HA -0.190 4.160 4.350 0.000 0.000 0.197 704 E C 1.078 177.628 176.600 -0.083 0.000 0.998 704 E CA 1.234 57.593 56.400 -0.067 0.000 0.830 704 E CB -0.137 29.512 29.700 -0.085 0.000 0.751 704 E HN 0.244 nan 8.360 nan 0.000 0.491 705 N N 0.819 119.466 118.700 -0.090 0.000 2.205 705 N HA -0.001 4.739 4.740 0.000 0.000 0.201 705 N C -0.121 175.332 175.510 -0.096 0.000 1.128 705 N CA 0.790 53.785 53.050 -0.093 0.000 0.867 705 N CB 1.016 39.448 38.487 -0.092 0.000 0.996 705 N HN 0.320 nan 8.380 nan 0.000 0.503 706 T N -0.617 113.876 114.554 -0.103 0.000 2.889 706 T HA 0.542 4.892 4.350 0.000 0.000 0.291 706 T C 0.332 174.920 174.700 -0.186 0.000 0.995 706 T CA -0.566 61.452 62.100 -0.138 0.000 1.092 706 T CB 0.841 69.626 68.868 -0.138 0.000 0.954 706 T HN -0.049 nan 8.240 nan 0.000 0.506 707 I N 4.143 124.587 120.570 -0.208 0.000 2.392 707 I HA 0.331 4.501 4.170 0.000 0.000 0.295 707 I C 1.128 177.078 176.117 -0.279 0.000 0.985 707 I CA -1.098 60.072 61.300 -0.217 0.000 1.221 707 I CB 1.698 39.587 38.000 -0.185 0.000 1.366 707 I HN 0.763 nan 8.210 nan 0.000 0.467 708 I N 0.864 121.278 120.570 -0.260 0.000 4.082 708 I HA 0.397 4.567 4.170 0.000 0.000 0.337 708 I C -0.084 175.957 176.117 -0.127 0.000 1.352 708 I CA -0.159 61.027 61.300 -0.190 0.000 1.097 708 I CB -0.116 37.771 38.000 -0.188 0.000 1.048 708 I HN 0.557 nan 8.210 nan 0.000 0.393 709 N N 0.643 119.106 118.700 -0.395 0.000 2.494 709 N HA 0.481 5.221 4.740 0.000 0.000 0.270 709 N C -2.852 172.124 175.510 -0.890 0.000 1.285 709 N CA -1.379 51.338 53.050 -0.555 0.000 0.812 709 N CB 2.060 40.354 38.487 -0.322 0.000 1.557 709 N HN -0.192 nan 8.380 nan 0.000 0.487 710 P HA 0.089 nan 4.420 nan 0.000 0.268 710 P C -0.468 176.629 177.300 -0.338 0.000 1.208 710 P CA 0.132 62.901 63.100 -0.552 0.000 0.777 710 P CB 0.588 32.121 31.700 -0.279 0.000 0.875 711 S N 1.270 116.818 115.700 -0.254 0.000 2.602 711 S HA -0.011 4.459 4.470 0.000 0.000 0.257 711 S C 1.588 176.112 174.600 -0.127 0.000 1.250 711 S CA -0.511 57.584 58.200 -0.176 0.000 0.986 711 S CB -0.024 63.094 63.200 -0.137 0.000 1.040 711 S HN 0.496 nan 8.310 nan 0.000 0.562 712 E N 2.101 122.243 120.200 -0.097 0.000 2.021 712 E HA -0.203 4.147 4.350 0.000 0.000 0.200 712 E C 1.661 178.225 176.600 -0.060 0.000 1.015 712 E CA 1.499 57.856 56.400 -0.071 0.000 0.824 712 E CB -1.171 28.494 29.700 -0.058 0.000 0.762 712 E HN 0.666 nan 8.360 nan 0.000 0.454 713 N N 1.143 119.810 118.700 -0.055 0.000 2.024 713 N HA -0.112 4.628 4.740 0.000 0.000 0.189 713 N C 1.530 177.015 175.510 -0.042 0.000 1.095 713 N CA 1.960 54.985 53.050 -0.042 0.000 0.890 713 N CB -0.876 37.588 38.487 -0.038 0.000 1.050 713 N HN 0.319 nan 8.380 nan 0.000 0.429 714 G N -1.607 107.167 108.800 -0.044 0.000 4.956 714 G HA2 0.039 3.999 3.960 0.000 0.000 0.263 714 G HA3 0.039 3.999 3.960 0.000 0.000 0.263 714 G C -1.085 173.789 174.900 -0.043 0.000 0.958 714 G CA -0.268 44.807 45.100 -0.041 0.000 0.749 714 G HN 0.417 nan 8.290 nan 0.000 0.356 715 D N 1.761 122.125 120.400 -0.060 0.000 2.371 715 D HA 0.305 4.945 4.640 0.000 0.000 0.256 715 D C 1.529 177.788 176.300 -0.068 0.000 1.193 715 D CA 0.530 54.498 54.000 -0.054 0.000 0.881 715 D CB 1.364 42.127 40.800 -0.061 0.000 1.143 715 D HN 0.148 nan 8.370 nan 0.000 0.473 716 T N -0.530 114.025 114.554 0.002 0.000 3.132 716 T HA 0.165 4.515 4.350 0.000 0.000 0.274 716 T C 0.785 175.558 174.700 0.122 0.000 1.011 716 T CA -0.374 61.793 62.100 0.112 0.000 0.899 716 T CB -0.241 68.775 68.868 0.247 0.000 1.089 716 T HN 0.254 nan 8.240 nan 0.000 0.543 717 S N 1.572 117.291 115.700 0.032 0.000 2.614 717 S HA 0.284 4.754 4.470 0.000 0.000 0.265 717 S C 1.217 175.813 174.600 -0.005 0.000 1.303 717 S CA 0.129 58.333 58.200 0.007 0.000 1.000 717 S CB 0.931 64.121 63.200 -0.018 0.000 0.935 717 S HN 0.456 nan 8.310 nan 0.000 0.551 718 T N -1.280 113.257 114.554 -0.029 0.000 3.235 718 T HA 0.130 4.481 4.350 0.000 0.000 0.251 718 T C 1.164 175.815 174.700 -0.082 0.000 1.060 718 T CA 0.023 62.093 62.100 -0.050 0.000 0.949 718 T CB -0.658 68.170 68.868 -0.066 0.000 1.020 718 T HN 0.598 nan 8.240 nan 0.000 0.564 719 N N 2.843 121.499 118.700 -0.073 0.000 2.025 719 N HA -0.036 4.704 4.740 0.000 0.000 0.194 719 N C 1.780 177.236 175.510 -0.089 0.000 1.044 719 N CA 1.866 54.866 53.050 -0.084 0.000 0.851 719 N CB -0.892 37.555 38.487 -0.067 0.000 1.036 719 N HN 0.542 nan 8.380 nan 0.000 0.422 720 G N -0.476 108.276 108.800 -0.080 0.000 3.440 720 G HA2 0.268 4.228 3.960 0.000 0.000 0.263 720 G HA3 0.268 4.228 3.960 0.000 0.000 0.263 720 G C -0.012 174.838 174.900 -0.084 0.000 1.236 720 G CA -0.357 44.695 45.100 -0.079 0.000 0.927 720 G HN 0.250 nan 8.290 nan 0.000 0.530 721 I N 0.451 120.967 120.570 -0.090 0.000 2.353 721 I HA 0.188 4.358 4.170 0.000 0.000 0.293 721 I C 0.317 176.379 176.117 -0.091 0.000 0.992 721 I CA -0.646 60.601 61.300 -0.088 0.000 1.268 721 I CB 1.718 39.669 38.000 -0.082 0.000 1.387 721 I HN -0.130 nan 8.210 nan 0.000 0.478 722 K N 7.374 127.726 120.400 -0.079 0.000 2.351 722 K HA 0.109 4.429 4.320 0.000 0.000 0.287 722 K C -0.281 176.290 176.600 -0.049 0.000 1.068 722 K CA -0.090 56.158 56.287 -0.067 0.000 0.998 722 K CB 0.287 32.745 32.500 -0.070 0.000 0.968 722 K HN 0.568 nan 8.250 nan 0.000 0.464 723 R N 3.559 124.041 120.500 -0.031 0.000 2.562 723 R HA 0.468 4.808 4.340 0.000 0.000 0.298 723 R C -0.619 175.777 176.300 0.161 0.000 0.961 723 R CA -0.748 55.379 56.100 0.045 0.000 0.881 723 R CB 0.983 31.236 30.300 -0.078 0.000 1.159 723 R HN 0.307 nan 8.270 nan 0.000 0.450 724 I N 3.553 124.226 120.570 0.171 0.000 2.354 724 I HA 0.166 4.336 4.170 0.000 0.000 0.292 724 I C -0.187 175.992 176.117 0.103 0.000 0.989 724 I CA -1.376 60.000 61.300 0.126 0.000 1.188 724 I CB 1.606 39.637 38.000 0.053 0.000 1.342 724 I HN 0.463 nan 8.210 nan 0.000 0.457 725 L N 7.221 128.444 121.223 0.001 0.000 2.455 725 L HA 0.101 4.441 4.340 0.000 0.000 0.272 725 L C 0.270 177.029 176.870 -0.186 0.000 1.174 725 L CA 0.958 55.622 54.840 -0.293 0.000 0.869 725 L CB 0.524 42.419 42.059 -0.273 0.000 1.130 725 L HN 0.549 nan 8.230 nan 0.000 0.474 726 I N 5.301 125.739 120.570 -0.220 0.000 4.403 726 I HA 0.341 4.511 4.170 0.000 0.000 0.331 726 I C -0.527 175.583 176.117 -0.012 0.000 1.327 726 I CA 0.163 61.369 61.300 -0.155 0.000 1.175 726 I CB 0.134 37.917 38.000 -0.363 0.000 1.165 726 I HN 0.519 nan 8.210 nan 0.000 0.413 727 F N -0.528 119.287 119.950 -0.225 0.000 2.688 727 F HA 0.586 5.113 4.527 0.000 0.000 0.308 727 F C -0.651 175.043 175.800 -0.177 0.000 1.117 727 F CA -0.499 57.408 58.000 -0.155 0.000 0.976 727 F CB 1.537 40.471 39.000 -0.110 0.000 1.291 727 F HN -0.380 nan 8.300 nan 0.000 0.439 728 S N 4.778 120.140 115.700 -0.563 0.000 2.891 728 S HA 0.298 4.768 4.470 0.000 0.000 0.141 728 S C -1.991 172.359 174.600 -0.416 0.000 0.993 728 S CA -0.708 57.321 58.200 -0.284 0.000 1.051 728 S CB -0.136 62.941 63.200 -0.205 0.000 1.657 728 S HN 0.496 nan 8.310 nan 0.000 0.482 729 K N 2.615 122.759 120.400 -0.426 0.000 2.221 729 K HA 0.465 4.785 4.320 0.000 0.000 0.258 729 K C 0.134 176.679 176.600 -0.091 0.000 0.944 729 K CA -0.741 55.372 56.287 -0.291 0.000 0.823 729 K CB 1.565 33.885 32.500 -0.300 0.000 1.113 729 K HN 0.494 nan 8.250 nan 0.000 0.431 730 K N 0.033 120.321 120.400 -0.187 0.000 2.229 730 K HA -0.015 4.305 4.320 0.000 0.000 0.250 730 K C 1.630 178.154 176.600 -0.126 0.000 1.016 730 K CA 0.360 56.544 56.287 -0.172 0.000 0.866 730 K CB 0.224 32.518 32.500 -0.344 0.000 1.028 730 K HN 0.812 nan 8.250 nan 0.000 0.514 731 G N 0.528 109.320 108.800 -0.014 0.000 2.422 731 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 731 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 731 G C 1.226 176.170 174.900 0.073 0.000 1.146 731 G CA 1.117 46.252 45.100 0.059 0.000 0.769 731 G HN 0.777 nan 8.290 nan 0.000 0.547 732 Y N -0.703 119.607 120.300 0.017 0.000 2.482 732 Y HA 0.458 5.008 4.550 0.000 0.000 0.270 732 Y C 1.912 177.826 175.900 0.023 0.000 1.152 732 Y CA 0.222 58.330 58.100 0.014 0.000 1.292 732 Y CB 0.051 38.508 38.460 -0.004 0.000 1.070 732 Y HN 0.244 nan 8.280 nan 0.000 0.528 733 E N 1.062 121.011 120.200 -0.419 0.000 2.474 733 E HA 0.153 4.503 4.350 0.000 0.000 0.194 733 E C 0.607 177.159 176.600 -0.079 0.000 1.041 733 E CA -0.114 56.109 56.400 -0.296 0.000 0.874 733 E CB 0.348 29.791 29.700 -0.429 0.000 0.914 733 E HN 0.463 nan 8.360 nan 0.000 0.498 734 I N 0.000 120.570 120.570 0.001 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.362 61.300 0.104 0.000 1.566 734 I CB 0.000 38.078 38.000 0.130 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494