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_A 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 DHSLXXXXXR 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 0.000 176.090 176.094 -0.007 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 -0.004 0.000 1.184 176 P HA 0.692 nan 4.420 nan 0.000 0.274 176 P C -0.853 176.441 177.300 -0.010 0.000 1.237 176 P CA -0.098 62.999 63.100 -0.005 0.000 0.793 176 P CB 0.588 32.288 31.700 0.001 0.000 0.977 177 D N -0.050 120.344 120.400 -0.009 0.000 3.443 177 D HA 0.040 4.680 4.640 0.000 0.000 0.243 177 D C 0.750 177.052 176.300 0.003 0.000 1.446 177 D CA -0.294 53.698 54.000 -0.012 0.000 0.880 177 D CB 0.115 40.898 40.800 -0.030 0.000 1.470 177 D HN 0.170 nan 8.370 nan 0.000 0.658 178 R N 0.170 120.676 120.500 0.011 0.000 2.073 178 R HA -0.097 4.243 4.340 0.000 0.000 0.234 178 R C 1.127 177.450 176.300 0.038 0.000 1.134 178 R CA 1.952 58.064 56.100 0.019 0.000 0.952 178 R CB -0.218 30.094 30.300 0.020 0.000 0.850 178 R HN 0.275 nan 8.270 nan 0.000 0.433 179 D N -0.373 120.062 120.400 0.059 0.000 2.348 179 D HA -0.142 4.498 4.640 0.000 0.000 0.216 179 D C 0.140 176.544 176.300 0.172 0.000 0.970 179 D CA 0.254 54.323 54.000 0.116 0.000 0.889 179 D CB -0.341 40.537 40.800 0.130 0.000 0.912 179 D HN 0.078 nan 8.370 nan 0.000 0.524 180 N N 0.737 119.496 118.700 0.100 0.000 2.780 180 N HA -0.159 4.581 4.740 0.000 0.000 0.247 180 N C -1.077 174.525 175.510 0.152 0.000 1.076 180 N CA 0.998 54.101 53.050 0.089 0.000 0.688 180 N CB -1.445 37.085 38.487 0.071 0.000 0.957 180 N HN 0.602 nan 8.380 nan 0.000 0.551 181 D N -1.608 118.825 120.400 0.055 0.000 2.696 181 D HA 0.405 5.045 4.640 0.000 0.000 0.269 181 D C 1.413 177.597 176.300 -0.195 0.000 1.319 181 D CA 0.367 54.336 54.000 -0.052 0.000 0.826 181 D CB -0.295 40.377 40.800 -0.212 0.000 1.086 181 D HN 0.457 nan 8.370 nan 0.000 0.481 182 G N 0.932 109.575 108.800 -0.263 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 0.282 175.065 174.900 -0.195 0.000 1.170 182 G CA 0.275 45.109 45.100 -0.444 0.000 0.693 182 G HN 0.458 nan 8.290 nan 0.000 0.512 183 I N 3.512 124.033 120.570 -0.081 0.000 2.496 183 I HA 0.310 4.480 4.170 0.000 0.000 0.285 183 I C -1.868 174.184 176.117 -0.110 0.000 1.080 183 I CA -1.963 59.275 61.300 -0.103 0.000 1.404 183 I CB 1.181 39.023 38.000 -0.262 0.000 1.403 183 I HN 0.014 nan 8.210 nan 0.000 0.539 184 P HA 0.121 nan 4.420 nan 0.000 0.274 184 P C -0.169 177.103 177.300 -0.046 0.000 1.246 184 P CA -0.260 62.810 63.100 -0.051 0.000 0.795 184 P CB 0.761 32.447 31.700 -0.024 0.000 1.006 185 D N -0.037 120.352 120.400 -0.017 0.000 2.088 185 D HA -0.174 4.466 4.640 0.000 0.000 0.191 185 D C 2.007 178.316 176.300 0.015 0.000 0.992 185 D CA 2.327 56.327 54.000 -0.000 0.000 0.831 185 D CB -0.963 39.843 40.800 0.010 0.000 0.973 185 D HN 0.411 nan 8.370 nan 0.000 0.447 186 S N 0.489 116.203 115.700 0.024 0.000 2.374 186 S HA -0.168 4.302 4.470 0.000 0.000 0.227 186 S C 2.294 176.937 174.600 0.073 0.000 1.037 186 S CA 0.828 59.056 58.200 0.047 0.000 1.024 186 S CB -0.876 62.352 63.200 0.046 0.000 0.861 186 S HN 0.255 nan 8.310 nan 0.000 0.456 187 L N 1.377 122.633 121.223 0.055 0.000 2.013 187 L HA -0.165 4.175 4.340 0.000 0.000 0.212 187 L C 3.052 180.035 176.870 0.187 0.000 1.073 187 L CA 2.088 56.986 54.840 0.097 0.000 0.753 187 L CB -0.757 41.291 42.059 -0.018 0.000 0.890 187 L HN 0.483 nan 8.230 nan 0.000 0.432 188 E N -0.513 119.715 120.200 0.046 0.000 2.072 188 E HA -0.175 4.175 4.350 0.000 0.000 0.191 188 E C 2.216 178.939 176.600 0.206 0.000 0.985 188 E CA 1.290 57.792 56.400 0.170 0.000 0.801 188 E CB -0.031 29.690 29.700 0.034 0.000 0.750 188 E HN 0.319 nan 8.360 nan 0.000 0.452 189 V N 1.687 121.674 119.914 0.123 0.000 2.358 189 V HA -0.183 3.937 4.120 0.000 0.000 0.246 189 V C 2.012 178.165 176.094 0.099 0.000 1.047 189 V CA 1.603 63.960 62.300 0.095 0.000 1.035 189 V CB -0.313 31.549 31.823 0.066 0.000 0.658 189 V HN 0.177 nan 8.190 nan 0.000 0.452 190 E N 0.060 120.332 120.200 0.120 0.000 2.216 190 E HA 0.318 4.668 4.350 0.000 0.000 0.192 190 E C 1.135 177.808 176.600 0.122 0.000 0.973 190 E CA 1.005 57.471 56.400 0.110 0.000 0.851 190 E CB 0.658 30.426 29.700 0.113 0.000 0.804 190 E HN 0.593 nan 8.360 nan 0.000 0.477 191 G N 0.894 109.806 108.800 0.187 0.000 2.634 191 G HA2 0.172 4.132 3.960 0.000 0.000 0.568 191 G HA3 0.172 4.132 3.960 0.000 0.000 0.568 191 G C -1.183 173.912 174.900 0.324 0.000 1.495 191 G CA -0.530 44.657 45.100 0.144 0.000 0.903 191 G HN 0.131 nan 8.290 nan 0.000 0.646 192 Y N -1.562 118.819 120.300 0.135 0.000 2.689 192 Y HA 0.907 5.457 4.550 0.000 0.000 0.333 192 Y C -0.221 175.796 175.900 0.195 0.000 1.190 192 Y CA -0.836 57.380 58.100 0.193 0.000 1.063 192 Y CB 1.762 40.313 38.460 0.152 0.000 1.294 192 Y HN 1.122 nan 8.280 nan 0.000 0.466 193 T N 0.479 115.199 114.554 0.276 0.000 2.942 193 T HA 0.529 4.879 4.350 0.000 0.000 0.327 193 T C -2.125 172.697 174.700 0.203 0.000 1.360 193 T CA -0.587 61.597 62.100 0.140 0.000 1.055 193 T CB 1.345 70.231 68.868 0.031 0.000 1.261 193 T HN 0.757 nan 8.240 nan 0.000 0.485 194 V N 4.104 124.159 119.914 0.235 0.000 2.465 194 V HA 0.616 4.736 4.120 0.000 0.000 0.279 194 V C -0.121 176.032 176.094 0.099 0.000 1.045 194 V CA -0.313 62.078 62.300 0.152 0.000 0.938 194 V CB 1.449 33.326 31.823 0.089 0.000 0.986 194 V HN 0.928 nan 8.190 nan 0.000 0.467 195 D N 2.760 123.230 120.400 0.118 0.000 2.732 195 D HA 0.525 5.165 4.640 0.000 0.000 0.229 195 D C -0.808 175.589 176.300 0.162 0.000 1.152 195 D CA -0.411 53.663 54.000 0.122 0.000 0.854 195 D CB 2.455 43.336 40.800 0.135 0.000 1.590 195 D HN 0.461 nan 8.370 nan 0.000 0.468 196 V N 0.328 120.317 119.914 0.126 0.000 2.350 196 V HA 0.821 4.941 4.120 0.000 0.000 0.276 196 V C 0.860 177.058 176.094 0.174 0.000 1.028 196 V CA -0.180 62.195 62.300 0.126 0.000 0.860 196 V CB -0.079 31.781 31.823 0.061 0.000 0.990 196 V HN 0.700 nan 8.190 nan 0.000 0.453 197 K N 4.090 124.667 120.400 0.294 0.000 3.323 197 K HA 0.194 4.514 4.320 0.000 0.000 0.227 197 K C 1.515 178.215 176.600 0.167 0.000 1.136 197 K CA 0.809 57.252 56.287 0.260 0.000 1.540 197 K CB -1.104 31.640 32.500 0.407 0.000 2.096 197 K HN 0.685 nan 8.250 nan 0.000 0.579 198 N N 0.364 119.166 118.700 0.171 0.000 2.011 198 N HA -0.138 4.602 4.740 0.000 0.000 0.199 198 N C 0.271 175.828 175.510 0.080 0.000 1.047 198 N CA 1.997 55.110 53.050 0.105 0.000 0.863 198 N CB 0.100 38.648 38.487 0.102 0.000 1.056 198 N HN 0.454 nan 8.380 nan 0.000 0.427 199 K N -1.570 118.876 120.400 0.076 0.000 2.850 199 K HA 0.214 4.534 4.320 0.000 0.000 0.175 199 K C -0.723 175.882 176.600 0.008 0.000 1.137 199 K CA 0.008 56.319 56.287 0.041 0.000 1.125 199 K CB 0.723 33.241 32.500 0.030 0.000 0.766 199 K HN 0.277 nan 8.250 nan 0.000 0.438 200 R N 0.567 121.063 120.500 -0.006 0.000 2.750 200 R HA 0.616 4.956 4.340 0.000 0.000 0.281 200 R C -0.055 176.097 176.300 -0.248 0.000 0.972 200 R CA -0.373 55.630 56.100 -0.162 0.000 0.912 200 R CB 0.248 30.383 30.300 -0.276 0.000 1.187 200 R HN 0.189 nan 8.270 nan 0.000 0.464 201 T N -0.523 113.863 114.554 -0.280 0.000 2.832 201 T HA 0.686 5.036 4.350 0.000 0.000 0.296 201 T C -0.654 173.824 174.700 -0.369 0.000 0.968 201 T CA -0.205 61.779 62.100 -0.195 0.000 1.107 201 T CB -0.040 68.765 68.868 -0.106 0.000 0.916 201 T HN 0.347 nan 8.240 nan 0.000 0.517 202 F N 3.022 123.008 119.950 0.060 0.000 2.460 202 F HA 0.431 4.958 4.527 0.000 0.000 0.341 202 F C -0.128 175.724 175.800 0.087 0.000 1.130 202 F CA -1.551 56.495 58.000 0.077 0.000 0.962 202 F CB 1.811 40.855 39.000 0.075 0.000 1.171 202 F HN 0.477 nan 8.300 nan 0.000 0.436 203 L N 4.045 125.428 121.223 0.267 0.000 2.454 203 L HA 0.329 4.669 4.340 0.000 0.000 0.284 203 L C 0.131 177.145 176.870 0.239 0.000 1.139 203 L CA 0.405 55.382 54.840 0.227 0.000 0.911 203 L CB -0.307 41.877 42.059 0.208 0.000 1.262 203 L HN 0.509 nan 8.230 nan 0.000 0.453 204 S N 6.257 122.096 115.700 0.232 0.000 2.509 204 S HA 0.715 5.185 4.470 0.000 0.000 0.297 204 S C -2.601 172.149 174.600 0.248 0.000 1.118 204 S CA -1.535 56.797 58.200 0.220 0.000 1.074 204 S CB 1.225 64.565 63.200 0.233 0.000 1.038 204 S HN 0.440 nan 8.310 nan 0.000 0.498 205 P HA 0.069 nan 4.420 nan 0.000 0.271 205 P C -0.620 176.888 177.300 0.347 0.000 1.220 205 P CA -0.356 62.912 63.100 0.280 0.000 0.768 205 P CB 0.247 32.062 31.700 0.193 0.000 0.848 206 W N 6.121 127.521 121.300 0.165 0.000 2.347 206 W HA 0.063 4.723 4.660 0.000 0.000 0.333 206 W C -1.158 175.506 176.519 0.242 0.000 1.383 206 W CA 0.381 57.844 57.345 0.197 0.000 1.283 206 W CB 0.256 29.751 29.460 0.057 0.000 1.253 206 W HN 0.243 nan 8.180 nan 0.000 0.563 207 I N 6.866 127.322 120.570 -0.189 0.000 2.359 207 I HA -0.027 4.143 4.170 0.000 0.000 0.284 207 I C 1.449 177.276 176.117 -0.483 0.000 1.018 207 I CA -0.303 60.803 61.300 -0.323 0.000 1.173 207 I CB 0.792 38.530 38.000 -0.437 0.000 1.326 207 I HN 0.448 nan 8.210 nan 0.000 0.462 208 S N 5.350 120.949 115.700 -0.170 0.000 2.406 208 S HA -0.290 4.180 4.470 0.000 0.000 0.242 208 S C 1.680 176.222 174.600 -0.096 0.000 1.079 208 S CA 2.593 60.788 58.200 -0.009 0.000 1.133 208 S CB -0.260 62.983 63.200 0.072 0.000 1.005 208 S HN 0.847 nan 8.310 nan 0.000 0.443 209 N N 2.141 120.751 118.700 -0.149 0.000 2.278 209 N HA -0.012 4.728 4.740 0.000 0.000 0.181 209 N C 1.732 177.126 175.510 -0.193 0.000 1.023 209 N CA 1.448 54.421 53.050 -0.128 0.000 0.862 209 N CB -0.840 37.588 38.487 -0.099 0.000 1.003 209 N HN 0.674 nan 8.380 nan 0.000 0.431 210 I N -2.825 117.560 120.570 -0.309 0.000 3.419 210 I HA 0.189 4.359 4.170 0.000 0.000 0.286 210 I C 1.322 177.199 176.117 -0.401 0.000 1.268 210 I CA 0.442 61.542 61.300 -0.333 0.000 1.414 210 I CB -0.339 37.443 38.000 -0.363 0.000 1.074 210 I HN -0.047 nan 8.210 nan 0.000 0.457 211 H N 1.073 119.841 119.070 -0.504 0.000 2.486 211 H HA 0.141 4.697 4.556 0.000 0.000 0.287 211 H C 2.558 177.605 175.328 -0.467 0.000 1.010 211 H CA 0.972 56.607 56.048 -0.688 0.000 1.324 211 H CB 0.381 29.247 29.762 -1.494 0.000 1.446 211 H HN 0.506 nan 8.280 nan 0.000 0.537 212 E N 2.127 122.209 120.200 -0.197 0.000 2.072 212 E HA -0.154 4.196 4.350 0.000 0.000 0.191 212 E C 1.779 178.415 176.600 0.060 0.000 0.985 212 E CA 1.306 57.769 56.400 0.104 0.000 0.801 212 E CB -0.428 29.365 29.700 0.156 0.000 0.750 212 E HN 0.536 nan 8.360 nan 0.000 0.452 213 K N 0.090 120.486 120.400 -0.007 0.000 2.283 213 K HA -0.024 4.296 4.320 0.000 0.000 0.202 213 K C 1.994 178.598 176.600 0.006 0.000 1.048 213 K CA 1.192 57.478 56.287 -0.002 0.000 0.948 213 K CB 0.098 32.581 32.500 -0.028 0.000 0.742 213 K HN 0.195 nan 8.250 nan 0.000 0.458 214 K N 0.095 120.499 120.400 0.006 0.000 2.458 214 K HA 0.059 4.379 4.320 0.000 0.000 0.194 214 K C 0.613 177.239 176.600 0.042 0.000 1.024 214 K CA 0.416 56.715 56.287 0.019 0.000 1.108 214 K CB 0.559 33.072 32.500 0.020 0.000 0.846 214 K HN 0.315 nan 8.250 nan 0.000 0.518 215 G N 2.062 110.899 108.800 0.061 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 0.041 174.987 174.900 0.077 0.000 1.024 215 G CA 0.102 45.242 45.100 0.066 0.000 0.784 215 G HN 0.194 nan 8.290 nan 0.000 0.507 216 L N 0.614 121.916 121.223 0.131 0.000 2.439 216 L HA 0.597 4.937 4.340 0.000 0.000 0.261 216 L C 1.331 178.288 176.870 0.144 0.000 1.153 216 L CA -0.089 54.832 54.840 0.134 0.000 0.808 216 L CB 1.153 43.303 42.059 0.150 0.000 1.126 216 L HN 0.349 nan 8.230 nan 0.000 0.460 217 T N -1.168 113.289 114.554 -0.163 0.000 2.799 217 T HA 0.245 4.595 4.350 0.000 0.000 0.286 217 T C -0.313 173.813 174.700 -0.955 0.000 0.973 217 T CA -0.942 60.859 62.100 -0.499 0.000 1.035 217 T CB 1.303 69.843 68.868 -0.547 0.000 0.932 217 T HN 0.461 nan 8.240 nan 0.000 0.469 218 K N 3.255 122.931 120.400 -1.205 0.000 2.292 218 K HA 0.210 4.531 4.320 0.000 0.000 0.290 218 K C -1.047 175.000 176.600 -0.921 0.000 1.083 218 K CA -0.557 54.850 56.287 -1.467 0.000 0.918 218 K CB 0.112 31.519 32.500 -1.821 0.000 1.089 218 K HN 0.588 nan 8.250 nan 0.000 0.473 219 Y N 2.799 122.624 120.300 -0.792 0.000 2.307 219 Y HA 0.326 4.876 4.550 0.000 0.000 0.324 219 Y C 0.394 175.841 175.900 -0.754 0.000 1.238 219 Y CA -0.326 57.219 58.100 -0.924 0.000 1.280 219 Y CB 1.128 38.766 38.460 -1.371 0.000 1.248 219 Y HN 0.362 nan 8.280 nan 0.000 0.508 220 K N 0.849 121.125 120.400 -0.207 0.000 2.512 220 K HA 0.780 5.100 4.320 0.000 0.000 0.263 220 K C -1.059 175.628 176.600 0.146 0.000 0.966 220 K CA -0.817 55.491 56.287 0.034 0.000 0.851 220 K CB 2.627 35.138 32.500 0.019 0.000 1.395 220 K HN 0.796 nan 8.250 nan 0.000 0.440 221 S N -1.026 114.794 115.700 0.201 0.000 2.694 221 S HA 0.279 4.749 4.470 0.000 0.000 0.273 221 S C -1.321 173.344 174.600 0.108 0.000 1.180 221 S CA -0.888 57.403 58.200 0.151 0.000 0.864 221 S CB 1.282 64.580 63.200 0.164 0.000 1.198 221 S HN 0.375 nan 8.310 nan 0.000 0.499 222 S N 2.160 117.908 115.700 0.080 0.000 2.438 222 S HA 0.507 4.977 4.470 0.000 0.000 0.293 222 S C -1.785 172.846 174.600 0.051 0.000 1.141 222 S CA -1.985 56.253 58.200 0.062 0.000 1.080 222 S CB 0.811 64.046 63.200 0.059 0.000 0.978 222 S HN 0.528 nan 8.310 nan 0.000 0.479 223 P HA -0.003 nan 4.420 nan 0.000 0.234 223 P C 0.064 177.386 177.300 0.036 0.000 1.167 223 P CA 0.820 63.938 63.100 0.029 0.000 0.763 223 P CB 0.100 31.816 31.700 0.027 0.000 0.835 224 E N -0.476 119.751 120.200 0.046 0.000 2.693 224 E HA 0.185 4.535 4.350 0.000 0.000 0.214 224 E C -0.003 176.640 176.600 0.073 0.000 0.990 224 E CA -0.113 56.318 56.400 0.052 0.000 1.047 224 E CB 0.521 30.245 29.700 0.040 0.000 1.039 224 E HN 0.253 nan 8.360 nan 0.000 0.475 225 K N 0.371 120.823 120.400 0.087 0.000 2.579 225 K HA 0.111 4.431 4.320 0.000 0.000 0.250 225 K C -0.614 176.082 176.600 0.160 0.000 0.952 225 K CA -0.550 55.810 56.287 0.122 0.000 0.857 225 K CB 1.364 33.922 32.500 0.096 0.000 1.123 225 K HN 0.038 nan 8.250 nan 0.000 0.433 226 W N 2.871 124.183 121.300 0.020 0.000 2.350 226 W HA -0.113 4.547 4.660 0.000 0.000 0.289 226 W C 0.579 177.128 176.519 0.051 0.000 1.215 226 W CA 1.327 58.688 57.345 0.027 0.000 1.236 226 W CB 0.477 29.944 29.460 0.012 0.000 1.130 226 W HN 0.357 nan 8.180 nan 0.000 0.541 227 S N -0.499 115.343 115.700 0.236 0.000 2.745 227 S HA 0.228 4.698 4.470 0.000 0.000 0.283 227 S C 0.695 175.360 174.600 0.109 0.000 1.170 227 S CA -0.196 58.069 58.200 0.110 0.000 1.119 227 S CB 0.802 64.134 63.200 0.221 0.000 1.035 227 S HN 0.039 nan 8.310 nan 0.000 0.483 228 T N 3.443 118.039 114.554 0.070 0.000 2.737 228 T HA -0.130 4.220 4.350 0.000 0.000 0.269 228 T C 1.927 176.675 174.700 0.081 0.000 1.040 228 T CA 1.762 63.907 62.100 0.075 0.000 1.142 228 T CB -0.212 68.700 68.868 0.073 0.000 0.861 228 T HN 0.732 nan 8.240 nan 0.000 0.456 229 A N 0.104 122.979 122.820 0.092 0.000 2.167 229 A HA 0.325 4.645 4.320 0.000 0.000 0.214 229 A C 1.761 179.407 177.584 0.103 0.000 1.151 229 A CA 1.086 53.182 52.037 0.099 0.000 0.735 229 A CB -0.283 18.793 19.000 0.126 0.000 0.802 229 A HN 0.334 nan 8.150 nan 0.000 0.467 230 S N -0.982 114.785 115.700 0.112 0.000 2.596 230 S HA -0.199 4.271 4.470 0.000 0.000 0.260 230 S C 0.302 174.975 174.600 0.123 0.000 1.282 230 S CA 1.095 59.359 58.200 0.107 0.000 1.357 230 S CB -1.883 61.358 63.200 0.070 0.000 1.674 230 S HN 1.026 nan 8.310 nan 0.000 0.641 231 D N 1.534 122.032 120.400 0.164 0.000 2.380 231 D HA 0.362 5.002 4.640 0.000 0.000 0.254 231 D C -1.850 174.502 176.300 0.086 0.000 1.288 231 D CA -1.145 52.968 54.000 0.189 0.000 1.008 231 D CB -0.064 40.948 40.800 0.354 0.000 1.099 231 D HN 0.178 nan 8.370 nan 0.000 0.537 232 P HA 0.148 nan 4.420 nan 0.000 0.261 232 P C -1.015 176.136 177.300 -0.249 0.000 1.352 232 P CA -0.034 62.883 63.100 -0.304 0.000 0.891 232 P CB -0.215 31.043 31.700 -0.737 0.000 1.383 233 Y N -0.066 120.336 120.300 0.170 0.000 2.341 233 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 233 Y C 1.206 176.944 175.900 -0.270 0.000 0.965 233 Y CA -1.218 56.903 58.100 0.033 0.000 1.108 233 Y CB 1.134 39.607 38.460 0.022 0.000 1.180 233 Y HN -0.197 nan 8.280 nan 0.000 0.458 234 S N 0.870 116.151 115.700 -0.697 0.000 2.572 234 S HA -0.003 4.467 4.470 0.000 0.000 0.279 234 S C 0.640 174.959 174.600 -0.468 0.000 1.341 234 S CA -0.533 56.927 58.200 -1.234 0.000 1.043 234 S CB 0.765 62.853 63.200 -1.853 0.000 0.887 234 S HN 0.699 nan 8.310 nan 0.000 0.516 235 D N 1.254 121.431 120.400 -0.373 0.000 2.172 235 D HA -0.139 4.502 4.640 0.000 0.000 0.196 235 D C 1.231 177.442 176.300 -0.148 0.000 0.999 235 D CA 1.503 55.397 54.000 -0.177 0.000 0.856 235 D CB -0.410 40.328 40.800 -0.102 0.000 0.934 235 D HN 0.695 nan 8.370 nan 0.000 0.453 236 F N 1.416 121.197 119.950 -0.282 0.000 2.128 236 F HA -0.082 4.445 4.527 0.000 0.000 0.295 236 F C 2.225 177.937 175.800 -0.146 0.000 1.100 236 F CA 1.259 59.148 58.000 -0.185 0.000 1.260 236 F CB -0.025 38.883 39.000 -0.153 0.000 1.009 236 F HN -0.141 nan 8.300 nan 0.000 0.476 237 E N 0.386 120.601 120.200 0.024 0.000 2.070 237 E HA -0.269 4.081 4.350 0.000 0.000 0.197 237 E C 2.154 178.606 176.600 -0.247 0.000 1.004 237 E CA 1.752 58.106 56.400 -0.077 0.000 0.805 237 E CB -0.142 29.566 29.700 0.013 0.000 0.744 237 E HN 0.433 nan 8.360 nan 0.000 0.451 238 K N 0.156 120.423 120.400 -0.220 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 -0.313 0.000 1.049 238 K CA 1.929 58.070 56.287 -0.243 0.000 0.932 238 K CB -0.301 32.081 32.500 -0.196 0.000 0.717 238 K HN 0.156 nan 8.250 nan 0.000 0.441 239 V N -1.979 117.691 119.914 -0.408 0.000 2.871 239 V HA -0.101 4.019 4.120 0.000 0.000 0.256 239 V C 1.991 177.887 176.094 -0.330 0.000 1.082 239 V CA 2.059 64.083 62.300 -0.459 0.000 1.105 239 V CB -0.394 31.038 31.823 -0.652 0.000 0.713 239 V HN 0.290 nan 8.190 nan 0.000 0.473 240 T N -0.355 113.918 114.554 -0.469 0.000 3.067 240 T HA 0.298 4.648 4.350 0.000 0.000 0.257 240 T C 1.556 176.070 174.700 -0.311 0.000 1.105 240 T CA 1.464 63.285 62.100 -0.464 0.000 1.104 240 T CB -0.483 67.874 68.868 -0.852 0.000 0.925 240 T HN 1.417 nan 8.240 nan 0.000 0.498 241 G N 1.638 110.257 108.800 -0.302 0.000 2.176 241 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 241 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 241 G C 0.269 174.963 174.900 -0.343 0.000 0.979 241 G CA -0.018 44.933 45.100 -0.249 0.000 0.641 241 G HN 0.561 nan 8.290 nan 0.000 0.530 242 R N 0.227 120.432 120.500 -0.491 0.000 3.266 242 R HA 0.668 5.008 4.340 0.000 0.000 0.224 242 R C 0.081 175.758 176.300 -1.038 0.000 1.525 242 R CA 0.231 55.742 56.100 -0.983 0.000 1.364 242 R CB 0.108 29.847 30.300 -0.934 0.000 1.276 242 R HN 0.517 nan 8.270 nan 0.000 0.660 243 I N -0.162 120.015 120.570 -0.656 0.000 2.897 243 I HA 0.057 4.227 4.170 0.000 0.000 0.299 243 I C -1.335 174.757 176.117 -0.042 0.000 1.527 243 I CA -0.966 60.183 61.300 -0.252 0.000 0.979 243 I CB 2.444 40.290 38.000 -0.258 0.000 1.360 243 I HN 0.250 nan 8.210 nan 0.000 0.495 244 D N 5.300 125.741 120.400 0.068 0.000 2.455 244 D HA -0.043 4.597 4.640 0.000 0.000 0.265 244 D C 0.773 177.082 176.300 0.016 0.000 1.284 244 D CA 0.417 54.481 54.000 0.106 0.000 0.944 244 D CB 0.845 41.766 40.800 0.202 0.000 1.121 244 D HN 0.279 nan 8.370 nan 0.000 0.525 245 K N 3.135 123.555 120.400 0.033 0.000 2.520 245 K HA -0.104 4.216 4.320 0.000 0.000 0.197 245 K C 0.810 177.408 176.600 -0.002 0.000 1.043 245 K CA 0.305 56.591 56.287 -0.002 0.000 0.944 245 K CB -0.040 32.470 32.500 0.016 0.000 0.770 245 K HN 0.446 nan 8.250 nan 0.000 0.480 246 N N 0.358 119.075 118.700 0.029 0.000 2.467 246 N HA -0.037 4.703 4.740 0.000 0.000 0.184 246 N C -0.127 175.372 175.510 -0.017 0.000 1.106 246 N CA 0.087 53.148 53.050 0.019 0.000 0.892 246 N CB 0.317 38.839 38.487 0.057 0.000 0.969 246 N HN -0.121 nan 8.380 nan 0.000 0.454 247 V N 1.451 121.327 119.914 -0.064 0.000 2.637 247 V HA 0.031 4.151 4.120 0.000 0.000 0.296 247 V C 0.770 176.804 176.094 -0.100 0.000 1.046 247 V CA -0.283 61.944 62.300 -0.122 0.000 1.066 247 V CB 1.115 32.748 31.823 -0.317 0.000 0.968 247 V HN 0.099 nan 8.190 nan 0.000 0.483 248 S N 6.926 122.575 115.700 -0.085 0.000 2.563 248 S HA 0.051 4.521 4.470 0.000 0.000 0.284 248 S C -1.298 173.263 174.600 -0.065 0.000 1.331 248 S CA -0.527 57.631 58.200 -0.071 0.000 1.047 248 S CB 0.829 63.981 63.200 -0.079 0.000 0.859 248 S HN 0.677 nan 8.310 nan 0.000 0.514 249 P HA -0.181 nan 4.420 nan 0.000 0.215 249 P C 1.563 178.854 177.300 -0.015 0.000 1.157 249 P CA 1.020 64.103 63.100 -0.028 0.000 0.868 249 P CB -0.010 31.683 31.700 -0.012 0.000 0.788 250 E N 0.084 120.272 120.200 -0.021 0.000 2.338 250 E HA -0.103 4.248 4.350 0.000 0.000 0.197 250 E C 1.451 178.038 176.600 -0.022 0.000 1.007 250 E CA 1.366 57.753 56.400 -0.021 0.000 0.849 250 E CB -0.903 28.756 29.700 -0.069 0.000 0.774 250 E HN 0.172 nan 8.360 nan 0.000 0.506 251 A N 0.982 123.781 122.820 -0.034 0.000 2.251 251 A HA 0.157 4.477 4.320 0.000 0.000 0.209 251 A C 1.818 179.382 177.584 -0.033 0.000 1.187 251 A CA -0.084 51.941 52.037 -0.019 0.000 0.823 251 A CB -0.108 18.878 19.000 -0.024 0.000 0.846 251 A HN -0.062 nan 8.150 nan 0.000 0.486 252 R N 0.054 120.530 120.500 -0.039 0.000 2.235 252 R HA 0.006 4.346 4.340 0.000 0.000 0.213 252 R C 0.612 176.861 176.300 -0.086 0.000 1.059 252 R CA 0.401 56.453 56.100 -0.081 0.000 0.997 252 R CB -0.638 29.623 30.300 -0.064 0.000 0.884 252 R HN 0.640 nan 8.270 nan 0.000 0.462 253 H N 0.654 119.661 119.070 -0.105 0.000 2.580 253 H HA 0.150 4.706 4.556 0.000 0.000 0.322 253 H C -1.887 173.369 175.328 -0.120 0.000 1.082 253 H CA -2.552 53.429 56.048 -0.112 0.000 1.383 253 H CB 1.671 31.446 29.762 0.021 0.000 1.450 253 H HN -0.148 nan 8.280 nan 0.000 0.505 254 P HA -0.074 nan 4.420 nan 0.000 0.223 254 P C 1.070 178.493 177.300 0.205 0.000 1.144 254 P CA 1.007 64.152 63.100 0.074 0.000 0.783 254 P CB 0.260 31.942 31.700 -0.030 0.000 0.771 255 L N -2.225 119.244 121.223 0.411 0.000 2.640 255 L HA 0.145 4.485 4.340 0.000 0.000 0.230 255 L C 0.200 177.043 176.870 -0.046 0.000 1.123 255 L CA -0.079 54.826 54.840 0.108 0.000 0.900 255 L CB 0.376 42.481 42.059 0.076 0.000 1.146 255 L HN -0.264 nan 8.230 nan 0.000 0.484 256 V N 1.025 120.922 119.914 -0.028 0.000 2.350 256 V HA 0.460 4.580 4.120 0.000 0.000 0.285 256 V C 0.570 176.702 176.094 0.064 0.000 1.014 256 V CA -0.877 61.395 62.300 -0.046 0.000 0.831 256 V CB 1.408 33.161 31.823 -0.117 0.000 1.000 256 V HN 0.213 nan 8.190 nan 0.000 0.433 257 A N 4.390 127.285 122.820 0.125 0.000 2.546 257 A HA 0.597 4.917 4.320 0.000 0.000 0.243 257 A C 0.652 178.434 177.584 0.330 0.000 1.063 257 A CA 0.436 52.626 52.037 0.254 0.000 0.757 257 A CB 0.238 19.411 19.000 0.288 0.000 0.991 257 A HN 1.372 nan 8.150 nan 0.000 0.503 258 A N 3.130 126.186 122.820 0.394 0.000 2.280 258 A HA 0.686 5.006 4.320 0.000 0.000 0.320 258 A C -0.463 177.494 177.584 0.622 0.000 1.366 258 A CA -0.415 51.852 52.037 0.385 0.000 0.938 258 A CB -0.226 18.984 19.000 0.351 0.000 1.157 258 A HN 1.634 nan 8.150 nan 0.000 0.536 259 Y N 0.623 121.021 120.300 0.164 0.000 2.656 259 Y HA 0.797 5.347 4.550 0.000 0.000 0.334 259 Y C -3.464 172.241 175.900 -0.325 0.000 1.179 259 Y CA -2.893 55.150 58.100 -0.096 0.000 1.050 259 Y CB 1.013 39.517 38.460 0.073 0.000 1.308 259 Y HN 0.341 nan 8.280 nan 0.000 0.456 260 P HA 0.491 nan 4.420 nan 0.000 0.284 260 P C -0.913 176.150 177.300 -0.395 0.000 1.258 260 P CA -0.255 62.441 63.100 -0.672 0.000 0.824 260 P CB 1.457 32.463 31.700 -1.156 0.000 1.038 261 I N 1.624 121.988 120.570 -0.343 0.000 2.583 261 I HA 0.213 4.383 4.170 0.000 0.000 0.276 261 I C -0.873 175.222 176.117 -0.036 0.000 1.089 261 I CA -0.740 60.507 61.300 -0.088 0.000 1.103 261 I CB 1.553 39.501 38.000 -0.086 0.000 1.209 261 I HN -0.081 nan 8.210 nan 0.000 0.484 262 V N 5.718 125.664 119.914 0.054 0.000 2.394 262 V HA 0.405 4.525 4.120 0.000 0.000 0.282 262 V C -0.275 175.986 176.094 0.279 0.000 1.031 262 V CA -0.361 62.011 62.300 0.119 0.000 0.881 262 V CB 1.325 33.202 31.823 0.090 0.000 0.982 262 V HN 0.791 nan 8.190 nan 0.000 0.451 263 H N 2.237 121.359 119.070 0.086 0.000 2.894 263 H HA 0.862 5.418 4.556 0.000 0.000 0.368 263 H C -1.385 173.968 175.328 0.043 0.000 1.181 263 H CA -1.227 54.867 56.048 0.077 0.000 1.146 263 H CB 1.901 31.685 29.762 0.037 0.000 1.839 263 H HN 0.290 nan 8.280 nan 0.000 0.557 264 V N 1.505 121.329 119.914 -0.151 0.000 2.427 264 V HA 0.200 4.320 4.120 0.000 0.000 0.286 264 V C -0.508 175.436 176.094 -0.250 0.000 1.034 264 V CA -0.455 61.659 62.300 -0.311 0.000 0.893 264 V CB 1.132 32.783 31.823 -0.286 0.000 0.982 264 V HN 0.911 nan 8.190 nan 0.000 0.452 265 D N 4.486 124.729 120.400 -0.261 0.000 2.408 265 D HA 0.417 5.057 4.640 0.000 0.000 0.243 265 D C -0.447 175.815 176.300 -0.062 0.000 1.075 265 D CA -0.454 53.486 54.000 -0.101 0.000 0.832 265 D CB 1.548 42.330 40.800 -0.030 0.000 1.162 265 D HN 0.538 nan 8.370 nan 0.000 0.515 266 M N 4.015 123.596 119.600 -0.031 0.000 2.113 266 M HA 0.281 4.761 4.480 0.000 0.000 0.352 266 M C 0.207 176.500 176.300 -0.011 0.000 1.170 266 M CA -0.175 55.106 55.300 -0.031 0.000 1.053 266 M CB 1.155 33.740 32.600 -0.025 0.000 1.601 266 M HN 0.464 nan 8.290 nan 0.000 0.459 267 E N 2.595 122.783 120.200 -0.021 0.000 2.086 267 E HA -0.009 4.341 4.350 0.000 0.000 0.190 267 E C -0.498 176.094 176.600 -0.014 0.000 0.975 267 E CA 0.641 57.030 56.400 -0.018 0.000 0.813 267 E CB 0.332 30.012 29.700 -0.034 0.000 0.768 267 E HN 0.816 nan 8.360 nan 0.000 0.457 268 N N -0.039 118.649 118.700 -0.019 0.000 2.935 268 N HA 0.232 4.972 4.740 0.000 0.000 0.248 268 N C -1.055 174.439 175.510 -0.027 0.000 1.276 268 N CA -0.741 52.298 53.050 -0.017 0.000 0.906 268 N CB 0.742 39.218 38.487 -0.018 0.000 1.564 268 N HN 0.062 nan 8.380 nan 0.000 0.500 269 I N -2.385 118.166 120.570 -0.033 0.000 3.206 269 I HA 0.780 4.950 4.170 0.000 0.000 0.313 269 I C -1.128 174.947 176.117 -0.070 0.000 1.103 269 I CA -1.217 60.053 61.300 -0.050 0.000 0.985 269 I CB 2.352 40.317 38.000 -0.057 0.000 1.240 269 I HN 0.599 nan 8.210 nan 0.000 0.464 270 I N 2.351 122.874 120.570 -0.079 0.000 2.827 270 I HA 0.533 4.703 4.170 0.000 0.000 0.298 270 I C -1.831 174.229 176.117 -0.096 0.000 1.235 270 I CA -0.756 60.488 61.300 -0.094 0.000 1.021 270 I CB 2.388 40.350 38.000 -0.063 0.000 1.259 270 I HN 0.593 nan 8.210 nan 0.000 0.427 271 L N 5.796 126.948 121.223 -0.119 0.000 2.370 271 L HA 0.754 5.094 4.340 0.000 0.000 0.266 271 L C -0.594 176.244 176.870 -0.053 0.000 1.002 271 L CA -0.338 54.460 54.840 -0.071 0.000 0.818 271 L CB 2.147 44.163 42.059 -0.071 0.000 1.325 271 L HN 0.778 nan 8.230 nan 0.000 0.418 272 S N 0.182 115.864 115.700 -0.030 0.000 2.683 272 S HA 0.534 5.004 4.470 0.000 0.000 0.269 272 S C -1.660 172.906 174.600 -0.056 0.000 1.165 272 S CA -1.185 56.985 58.200 -0.049 0.000 0.840 272 S CB 1.882 65.059 63.200 -0.038 0.000 1.169 272 S HN 0.606 nan 8.310 nan 0.000 0.490 273 K N -0.500 119.865 120.400 -0.058 0.000 2.207 273 K HA 0.720 5.040 4.320 0.000 0.000 0.255 273 K C 0.476 177.059 176.600 -0.028 0.000 0.941 273 K CA -0.313 55.943 56.287 -0.051 0.000 0.825 273 K CB 0.531 32.992 32.500 -0.064 0.000 1.119 273 K HN 0.889 nan 8.250 nan 0.000 0.430 288 T N -1.476 113.064 114.554 -0.024 0.000 2.928 288 T HA 0.710 5.060 4.350 0.000 0.000 0.296 288 T C -0.313 174.352 174.700 -0.057 0.000 1.000 288 T CA -0.642 61.431 62.100 -0.045 0.000 0.989 288 T CB 1.077 69.920 68.868 -0.042 0.000 1.005 288 T HN 0.365 nan 8.240 nan 0.000 0.442 289 I N 3.025 123.529 120.570 -0.111 0.000 2.322 289 I HA 0.368 4.538 4.170 0.000 0.000 0.292 289 I C 0.622 176.640 176.117 -0.164 0.000 1.060 289 I CA -0.351 60.852 61.300 -0.161 0.000 1.309 289 I CB 1.149 38.907 38.000 -0.404 0.000 1.415 289 I HN 0.682 nan 8.210 nan 0.000 0.492 290 S N 7.007 122.659 115.700 -0.081 0.000 2.532 290 S HA 0.404 4.874 4.470 0.000 0.000 0.318 290 S C -0.339 174.246 174.600 -0.026 0.000 1.083 290 S CA -0.739 57.424 58.200 -0.062 0.000 1.131 290 S CB -0.035 63.142 63.200 -0.038 0.000 0.973 290 S HN 0.338 nan 8.310 nan 0.000 0.468 291 K N 2.968 123.352 120.400 -0.027 0.000 2.221 291 K HA 0.502 4.822 4.320 0.000 0.000 0.243 291 K C -0.409 176.202 176.600 0.019 0.000 0.968 291 K CA -0.932 55.374 56.287 0.032 0.000 0.846 291 K CB 0.946 33.519 32.500 0.122 0.000 1.141 291 K HN 0.508 nan 8.250 nan 0.000 0.434 292 N N 0.493 119.209 118.700 0.027 0.000 2.513 292 N HA 0.310 5.050 4.740 0.000 0.000 0.274 292 N C -0.511 175.017 175.510 0.030 0.000 1.189 292 N CA 0.000 53.060 53.050 0.016 0.000 0.975 292 N CB 0.971 39.462 38.487 0.008 0.000 1.157 292 N HN 0.565 nan 8.380 nan 0.000 0.465 293 T N -2.678 111.888 114.554 0.021 0.000 2.916 293 T HA 0.734 5.084 4.350 0.000 0.000 0.292 293 T C -0.589 174.128 174.700 0.028 0.000 1.055 293 T CA -0.816 61.303 62.100 0.031 0.000 1.009 293 T CB 1.171 70.054 68.868 0.026 0.000 1.118 293 T HN 0.172 nan 8.240 nan 0.000 0.497 294 S N 0.915 116.638 115.700 0.038 0.000 2.532 294 S HA 0.736 5.206 4.470 0.000 0.000 0.299 294 S C -0.605 174.025 174.600 0.049 0.000 1.105 294 S CA -0.785 57.440 58.200 0.041 0.000 1.018 294 S CB 1.802 65.026 63.200 0.039 0.000 1.021 294 S HN 0.904 nan 8.310 nan 0.000 0.483 295 T N 2.120 116.711 114.554 0.062 0.000 2.885 295 T HA 0.694 5.044 4.350 0.000 0.000 0.285 295 T C -0.574 174.184 174.700 0.097 0.000 1.019 295 T CA -0.677 61.469 62.100 0.077 0.000 1.010 295 T CB 1.582 70.499 68.868 0.082 0.000 1.022 295 T HN 0.423 nan 8.240 nan 0.000 0.466 296 S N 1.238 116.991 115.700 0.088 0.000 2.571 296 S HA 0.456 4.926 4.470 0.000 0.000 0.284 296 S C -0.394 174.228 174.600 0.036 0.000 1.128 296 S CA -0.844 57.394 58.200 0.063 0.000 0.970 296 S CB 1.821 65.041 63.200 0.034 0.000 1.039 296 S HN 0.579 nan 8.310 nan 0.000 0.485 297 R N 2.157 122.613 120.500 -0.073 0.000 2.489 297 R HA 0.266 4.606 4.340 0.000 0.000 0.287 297 R C 0.272 176.520 176.300 -0.087 0.000 1.053 297 R CA 0.264 56.235 56.100 -0.216 0.000 1.036 297 R CB 0.227 30.132 30.300 -0.658 0.000 0.966 297 R HN 0.783 nan 8.270 nan 0.000 0.432 298 T N 0.821 115.361 114.554 -0.024 0.000 2.948 298 T HA 0.366 4.716 4.350 0.000 0.000 0.285 298 T C -0.764 173.985 174.700 0.081 0.000 1.019 298 T CA -0.776 61.339 62.100 0.025 0.000 1.013 298 T CB 1.677 70.561 68.868 0.027 0.000 1.117 298 T HN 0.811 nan 8.240 nan 0.000 0.533 299 H N -0.292 118.762 119.070 -0.027 0.000 3.128 299 H HA 0.524 5.080 4.556 0.000 0.000 0.336 299 H C -0.474 174.844 175.328 -0.016 0.000 1.026 299 H CA -0.220 55.816 56.048 -0.019 0.000 1.376 299 H CB 1.505 31.251 29.762 -0.028 0.000 1.882 299 H HN 1.112 nan 8.280 nan 0.000 0.479 300 T N 1.355 115.649 114.554 -0.433 0.000 2.762 300 T HA 0.578 4.928 4.350 0.000 0.000 0.272 300 T C 0.180 174.630 174.700 -0.416 0.000 0.982 300 T CA -0.266 61.660 62.100 -0.289 0.000 1.013 300 T CB 0.782 69.569 68.868 -0.134 0.000 1.309 300 T HN 0.708 nan 8.240 nan 0.000 0.572 328 N N 1.652 120.417 118.700 0.108 0.000 2.529 328 N HA 0.677 5.417 4.740 0.000 0.000 0.278 328 N C -0.531 175.046 175.510 0.112 0.000 1.146 328 N CA -0.236 52.888 53.050 0.123 0.000 0.980 328 N CB 1.640 40.232 38.487 0.175 0.000 1.124 328 N HN 0.764 nan 8.380 nan 0.000 0.458 329 S N -0.280 115.476 115.700 0.092 0.000 2.556 329 S HA 0.699 5.169 4.470 0.000 0.000 0.271 329 S C -0.840 173.809 174.600 0.081 0.000 1.135 329 S CA -0.647 57.603 58.200 0.084 0.000 0.858 329 S CB 0.689 63.921 63.200 0.053 0.000 1.114 329 S HN 0.630 nan 8.310 nan 0.000 0.468 330 S N 1.700 117.460 115.700 0.100 0.000 2.810 330 S HA 0.896 5.366 4.470 0.000 0.000 0.315 330 S C -1.068 173.573 174.600 0.070 0.000 1.138 330 S CA -0.671 57.592 58.200 0.106 0.000 0.889 330 S CB 1.640 64.969 63.200 0.216 0.000 1.236 330 S HN 0.712 nan 8.310 nan 0.000 0.548 331 T N 1.160 115.753 114.554 0.066 0.000 3.237 331 T HA 0.538 4.888 4.350 0.000 0.000 0.319 331 T C -0.541 174.188 174.700 0.049 0.000 1.037 331 T CA -0.572 61.556 62.100 0.048 0.000 1.048 331 T CB 1.152 70.043 68.868 0.038 0.000 1.081 331 T HN 1.207 nan 8.240 nan 0.000 0.455 332 V N 1.021 120.959 119.914 0.041 0.000 2.716 332 V HA 1.020 5.140 4.120 0.000 0.000 0.304 332 V C -0.145 175.975 176.094 0.043 0.000 1.053 332 V CA -0.920 61.404 62.300 0.041 0.000 0.984 332 V CB 1.286 33.127 31.823 0.031 0.000 1.021 332 V HN 1.068 nan 8.190 nan 0.000 0.467 333 A N 4.911 127.761 122.820 0.049 0.000 2.335 333 A HA 0.814 5.134 4.320 0.000 0.000 0.304 333 A C -0.533 177.097 177.584 0.076 0.000 1.118 333 A CA -0.749 51.323 52.037 0.059 0.000 0.757 333 A CB 0.751 19.783 19.000 0.054 0.000 1.188 333 A HN 0.901 nan 8.150 nan 0.000 0.460 334 I N 1.655 122.289 120.570 0.107 0.000 2.428 334 I HA 0.138 4.308 4.170 0.000 0.000 0.289 334 I C 0.210 176.428 176.117 0.169 0.000 1.019 334 I CA -0.583 60.809 61.300 0.152 0.000 1.351 334 I CB 0.907 39.058 38.000 0.252 0.000 1.412 334 I HN 0.595 nan 8.210 nan 0.000 0.513 335 D N 5.056 125.540 120.400 0.140 0.000 2.488 335 D HA -0.092 4.548 4.640 0.000 0.000 0.238 335 D C 1.113 177.487 176.300 0.124 0.000 1.138 335 D CA 0.373 54.419 54.000 0.078 0.000 0.873 335 D CB 0.621 41.438 40.800 0.030 0.000 1.183 335 D HN 0.616 nan 8.370 nan 0.000 0.458 336 H N 0.688 119.777 119.070 0.032 0.000 2.648 336 H HA 0.199 4.755 4.556 0.000 0.000 0.265 336 H C -0.044 175.238 175.328 -0.077 0.000 0.961 336 H CA -0.483 55.546 56.048 -0.031 0.000 1.185 336 H CB 0.162 29.897 29.762 -0.045 0.000 1.449 336 H HN 0.041 nan 8.280 nan 0.000 0.523 337 S N 1.762 117.186 115.700 -0.460 0.000 2.565 337 S HA 0.268 4.738 4.470 0.000 0.000 0.276 337 S C 0.758 175.304 174.600 -0.089 0.000 1.326 337 S CA -0.693 57.308 58.200 -0.332 0.000 1.045 337 S CB 1.300 64.300 63.200 -0.334 0.000 0.918 337 S HN 0.208 nan 8.310 nan 0.000 0.505 345 T N 0.687 115.341 114.554 0.167 0.000 2.856 345 T HA 0.292 4.643 4.350 0.000 0.000 0.283 345 T C -0.219 174.690 174.700 0.348 0.000 1.008 345 T CA -0.577 61.643 62.100 0.200 0.000 0.997 345 T CB 1.437 70.396 68.868 0.152 0.000 0.992 345 T HN 0.296 nan 8.240 nan 0.000 0.454 346 W N 2.105 123.499 121.300 0.156 0.000 2.353 346 W HA -0.011 4.649 4.660 0.000 0.000 0.319 346 W C 2.586 179.255 176.519 0.249 0.000 1.207 346 W CA 1.190 58.679 57.345 0.241 0.000 1.291 346 W CB -1.192 28.441 29.460 0.287 0.000 1.159 346 W HN 0.833 nan 8.180 nan 0.000 0.478 347 A N -0.244 122.881 122.820 0.508 0.000 2.125 347 A HA -0.156 4.164 4.320 0.000 0.000 0.219 347 A C 1.812 179.458 177.584 0.103 0.000 1.156 347 A CA 1.720 53.877 52.037 0.201 0.000 0.671 347 A CB -0.301 18.823 19.000 0.206 0.000 0.794 347 A HN 0.211 nan 8.150 nan 0.000 0.459 348 E N -1.365 118.925 120.200 0.150 0.000 2.290 348 E HA -0.005 4.345 4.350 0.000 0.000 0.197 348 E C 1.900 178.550 176.600 0.084 0.000 0.948 348 E CA 1.077 57.539 56.400 0.102 0.000 0.895 348 E CB -0.773 28.990 29.700 0.106 0.000 0.865 348 E HN 0.486 nan 8.360 nan 0.000 0.486 349 T N 1.526 116.152 114.554 0.119 0.000 2.803 349 T HA -0.081 4.269 4.350 0.000 0.000 0.269 349 T C 1.004 175.725 174.700 0.036 0.000 1.052 349 T CA 1.058 63.212 62.100 0.091 0.000 1.136 349 T CB -0.094 68.852 68.868 0.130 0.000 0.864 349 T HN 0.068 nan 8.240 nan 0.000 0.467 350 M N 1.000 120.603 119.600 0.006 0.000 2.149 350 M HA 0.453 4.933 4.480 0.000 0.000 0.342 350 M C 0.700 176.970 176.300 -0.051 0.000 1.068 350 M CA -0.651 54.617 55.300 -0.053 0.000 0.991 350 M CB 1.652 34.169 32.600 -0.139 0.000 1.596 350 M HN -0.018 nan 8.290 nan 0.000 0.439 351 G N 5.125 113.907 108.800 -0.031 0.000 2.726 351 G HA2 0.296 4.256 3.960 0.000 0.000 0.283 351 G HA3 0.296 4.256 3.960 0.000 0.000 0.283 351 G C -0.227 174.657 174.900 -0.027 0.000 0.689 351 G CA -0.252 44.838 45.100 -0.016 0.000 2.087 351 G HN 0.643 nan 8.290 nan 0.000 0.546 352 L N 2.320 123.528 121.223 -0.024 0.000 2.264 352 L HA 0.333 4.673 4.340 0.000 0.000 0.289 352 L C -0.344 176.575 176.870 0.081 0.000 1.044 352 L CA -0.935 53.903 54.840 -0.003 0.000 0.807 352 L CB 1.067 43.065 42.059 -0.101 0.000 1.192 352 L HN 0.288 nan 8.230 nan 0.000 0.425 353 N N 0.934 119.648 118.700 0.023 0.000 2.443 353 N HA 0.268 5.008 4.740 0.000 0.000 0.293 353 N C 0.923 176.313 175.510 -0.201 0.000 1.159 353 N CA -0.568 52.435 53.050 -0.078 0.000 0.904 353 N CB 1.479 39.925 38.487 -0.067 0.000 1.214 353 N HN 0.393 nan 8.380 nan 0.000 0.513 354 T N 0.534 114.823 114.554 -0.441 0.000 2.802 354 T HA -0.170 4.180 4.350 0.000 0.000 0.269 354 T C 1.094 175.677 174.700 -0.194 0.000 1.062 354 T CA 1.796 63.560 62.100 -0.560 0.000 1.133 354 T CB -0.084 68.544 68.868 -0.400 0.000 0.852 354 T HN 0.662 nan 8.240 nan 0.000 0.485 355 A N 0.732 123.489 122.820 -0.104 0.000 2.630 355 A HA 0.403 4.723 4.320 0.000 0.000 0.290 355 A C -0.204 177.378 177.584 -0.002 0.000 1.267 355 A CA -0.532 51.485 52.037 -0.033 0.000 0.950 355 A CB 0.262 19.241 19.000 -0.035 0.000 1.144 355 A HN 0.201 nan 8.150 nan 0.000 0.527 356 D N 0.273 120.686 120.400 0.022 0.000 2.487 356 D HA 0.638 5.278 4.640 0.000 0.000 0.262 356 D C 0.050 176.382 176.300 0.052 0.000 1.130 356 D CA 0.263 54.280 54.000 0.028 0.000 1.038 356 D CB 1.390 42.199 40.800 0.016 0.000 1.142 356 D HN 0.227 nan 8.370 nan 0.000 0.575 357 T N -2.427 112.142 114.554 0.026 0.000 2.971 357 T HA 0.756 5.106 4.350 0.000 0.000 0.304 357 T C -0.668 174.036 174.700 0.005 0.000 1.038 357 T CA -1.037 61.083 62.100 0.033 0.000 1.007 357 T CB 1.459 70.349 68.868 0.037 0.000 1.055 357 T HN 0.368 nan 8.240 nan 0.000 0.451 358 A N 3.110 125.940 122.820 0.017 0.000 2.304 358 A HA 0.818 5.138 4.320 0.000 0.000 0.301 358 A C 0.437 178.050 177.584 0.048 0.000 1.132 358 A CA -1.091 50.954 52.037 0.014 0.000 0.819 358 A CB 0.694 19.728 19.000 0.056 0.000 1.094 358 A HN 1.070 nan 8.150 nan 0.000 0.492 359 R N 1.641 122.157 120.500 0.027 0.000 2.532 359 R HA 0.692 5.032 4.340 0.000 0.000 0.295 359 R C -1.634 174.677 176.300 0.019 0.000 0.968 359 R CA -0.652 55.461 56.100 0.022 0.000 0.916 359 R CB 1.046 31.350 30.300 0.006 0.000 1.124 359 R HN 0.479 nan 8.270 nan 0.000 0.463 360 L N 2.705 123.936 121.223 0.015 0.000 2.309 360 L HA 0.485 4.825 4.340 0.000 0.000 0.282 360 L C -1.358 175.506 176.870 -0.009 0.000 1.036 360 L CA -0.404 54.436 54.840 -0.000 0.000 0.806 360 L CB 1.402 43.463 42.059 0.004 0.000 1.220 360 L HN 0.878 nan 8.230 nan 0.000 0.429 361 N N 3.853 122.540 118.700 -0.022 0.000 2.594 361 N HA 0.710 5.450 4.740 0.000 0.000 0.280 361 N C -1.675 173.817 175.510 -0.030 0.000 1.156 361 N CA 0.004 53.040 53.050 -0.022 0.000 0.831 361 N CB 1.551 40.024 38.487 -0.023 0.000 1.379 361 N HN 0.825 nan 8.380 nan 0.000 0.536 362 A N 2.484 125.288 122.820 -0.027 0.000 2.387 362 A HA 0.760 5.080 4.320 0.000 0.000 0.303 362 A C -0.927 176.638 177.584 -0.032 0.000 1.145 362 A CA -0.692 51.327 52.037 -0.031 0.000 0.801 362 A CB 0.933 19.915 19.000 -0.031 0.000 1.342 362 A HN 0.580 nan 8.150 nan 0.000 0.440 363 N N 0.066 118.745 118.700 -0.036 0.000 2.372 363 N HA 0.638 5.378 4.740 0.000 0.000 0.285 363 N C -1.020 174.458 175.510 -0.052 0.000 1.008 363 N CA -0.214 52.811 53.050 -0.041 0.000 0.880 363 N CB 1.393 39.857 38.487 -0.039 0.000 1.239 363 N HN 0.660 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 0.741 4.911 4.170 0.000 0.000 0.306 364 I C -0.395 175.657 176.117 -0.109 0.000 1.110 364 I CA -0.999 60.237 61.300 -0.106 0.000 1.019 364 I CB 1.988 39.889 38.000 -0.166 0.000 1.227 364 I HN 0.385 nan 8.210 nan 0.000 0.434 365 R N 1.921 122.353 120.500 -0.113 0.000 2.808 365 R HA 0.601 4.941 4.340 0.000 0.000 0.272 365 R C -1.815 174.413 176.300 -0.119 0.000 0.995 365 R CA -0.916 55.159 56.100 -0.042 0.000 0.917 365 R CB 1.040 31.387 30.300 0.080 0.000 1.217 365 R HN 0.607 nan 8.270 nan 0.000 0.471 366 Y N 0.257 120.594 120.300 0.062 0.000 2.310 366 Y HA 0.423 4.973 4.550 0.000 0.000 0.326 366 Y C 0.108 175.935 175.900 -0.121 0.000 1.151 366 Y CA -0.642 57.448 58.100 -0.018 0.000 1.195 366 Y CB 1.993 40.495 38.460 0.069 0.000 1.210 366 Y HN 0.177 nan 8.280 nan 0.000 0.483 367 V N 3.147 122.957 119.914 -0.173 0.000 2.540 367 V HA 0.267 4.387 4.120 0.000 0.000 0.302 367 V C -0.636 175.380 176.094 -0.129 0.000 1.035 367 V CA -1.126 60.984 62.300 -0.317 0.000 0.873 367 V CB 1.705 33.209 31.823 -0.532 0.000 0.992 367 V HN 0.682 nan 8.190 nan 0.000 0.428 368 N N 2.782 121.389 118.700 -0.156 0.000 2.527 368 N HA 0.205 4.945 4.740 0.000 0.000 0.236 368 N C 0.720 176.150 175.510 -0.133 0.000 0.999 368 N CA -0.038 52.922 53.050 -0.150 0.000 0.935 368 N CB 1.611 39.974 38.487 -0.207 0.000 1.132 368 N HN 0.840 nan 8.380 nan 0.000 0.511 369 T N -0.221 114.281 114.554 -0.087 0.000 3.186 369 T HA 0.336 4.686 4.350 0.000 0.000 0.257 369 T C 0.923 175.533 174.700 -0.151 0.000 1.029 369 T CA -0.396 61.646 62.100 -0.096 0.000 0.916 369 T CB -0.019 68.806 68.868 -0.072 0.000 1.041 369 T HN 0.273 nan 8.240 nan 0.000 0.562 370 G N 1.257 109.922 108.800 -0.226 0.000 2.574 370 G HA2 0.439 4.399 3.960 0.000 0.000 0.248 370 G HA3 0.439 4.399 3.960 0.000 0.000 0.248 370 G C 0.753 175.471 174.900 -0.304 0.000 1.422 370 G CA 0.133 45.019 45.100 -0.357 0.000 1.051 370 G HN 0.391 nan 8.290 nan 0.000 0.560 371 T N -3.647 110.688 114.554 -0.366 0.000 3.084 371 T HA 0.630 4.980 4.350 0.000 0.000 0.270 371 T C 0.289 174.911 174.700 -0.131 0.000 1.008 371 T CA 0.626 62.597 62.100 -0.214 0.000 0.900 371 T CB 0.308 69.065 68.868 -0.184 0.000 1.084 371 T HN 1.094 nan 8.240 nan 0.000 0.538 372 A N 1.731 124.452 122.820 -0.163 0.000 2.556 372 A HA 0.871 5.191 4.320 0.000 0.000 0.294 372 A C -3.297 174.212 177.584 -0.125 0.000 1.091 372 A CA -2.043 49.985 52.037 -0.015 0.000 0.704 372 A CB 1.556 20.701 19.000 0.242 0.000 1.300 372 A HN 0.127 nan 8.150 nan 0.000 0.406 373 P HA 0.555 nan 4.420 nan 0.000 0.286 373 P C -0.574 176.699 177.300 -0.044 0.000 1.261 373 P CA -0.311 62.734 63.100 -0.092 0.000 0.821 373 P CB 0.827 32.481 31.700 -0.077 0.000 1.013 374 I N -0.661 119.764 120.570 -0.242 0.000 2.577 374 I HA 0.442 4.612 4.170 0.000 0.000 0.305 374 I C -0.256 175.782 176.117 -0.133 0.000 0.986 374 I CA -0.546 60.690 61.300 -0.108 0.000 1.189 374 I CB 1.404 39.233 38.000 -0.285 0.000 1.355 374 I HN 0.289 nan 8.210 nan 0.000 0.476 375 Y N 1.922 122.248 120.300 0.043 0.000 3.127 375 Y HA 0.075 4.625 4.550 0.000 0.000 0.196 375 Y C 2.064 177.948 175.900 -0.027 0.000 0.920 375 Y CA 0.909 59.018 58.100 0.015 0.000 1.664 375 Y CB -0.346 38.158 38.460 0.073 0.000 1.399 375 Y HN 0.675 nan 8.280 nan 0.000 0.435 376 N N 0.359 119.181 118.700 0.203 0.000 2.197 376 N HA -0.005 4.735 4.740 0.000 0.000 0.184 376 N C 0.378 175.908 175.510 0.034 0.000 1.030 376 N CA 0.755 53.864 53.050 0.098 0.000 0.851 376 N CB -0.961 37.584 38.487 0.097 0.000 1.003 376 N HN 0.080 nan 8.380 nan 0.000 0.430 377 V N 0.536 120.486 119.914 0.060 0.000 3.170 377 V HA 0.333 4.453 4.120 0.000 0.000 0.309 377 V C -0.179 175.894 176.094 -0.034 0.000 1.071 377 V CA -0.723 61.596 62.300 0.033 0.000 1.063 377 V CB 1.255 33.129 31.823 0.084 0.000 1.123 377 V HN 0.180 nan 8.190 nan 0.000 0.464 378 L N 3.138 124.325 121.223 -0.059 0.000 2.422 378 L HA 0.656 4.996 4.340 0.000 0.000 0.264 378 L C -2.659 174.177 176.870 -0.056 0.000 0.984 378 L CA -1.901 52.839 54.840 -0.166 0.000 0.819 378 L CB 2.369 44.224 42.059 -0.340 0.000 1.330 378 L HN 0.392 nan 8.230 nan 0.000 0.410 379 P HA 0.202 nan 4.420 nan 0.000 0.271 379 P C -0.823 176.555 177.300 0.130 0.000 1.218 379 P CA -0.199 62.964 63.100 0.104 0.000 0.780 379 P CB 0.365 32.201 31.700 0.227 0.000 0.901 380 T N 1.969 116.579 114.554 0.092 0.000 2.901 380 T HA 0.372 4.722 4.350 0.000 0.000 0.301 380 T C 0.190 174.963 174.700 0.123 0.000 1.012 380 T CA 0.482 62.642 62.100 0.099 0.000 1.135 380 T CB -0.136 68.768 68.868 0.059 0.000 0.936 380 T HN 0.466 nan 8.240 nan 0.000 0.539 381 T N 1.481 116.112 114.554 0.128 0.000 3.172 381 T HA 0.514 4.865 4.350 0.000 0.000 0.320 381 T C -1.003 173.743 174.700 0.076 0.000 1.085 381 T CA -0.858 61.309 62.100 0.112 0.000 1.052 381 T CB 0.807 69.763 68.868 0.147 0.000 1.107 381 T HN 0.596 nan 8.240 nan 0.000 0.458 382 S N 5.174 120.908 115.700 0.057 0.000 2.473 382 S HA 0.680 5.150 4.470 0.000 0.000 0.307 382 S C -0.274 174.346 174.600 0.032 0.000 1.094 382 S CA -0.925 57.301 58.200 0.043 0.000 1.070 382 S CB 1.297 64.521 63.200 0.040 0.000 1.019 382 S HN 0.916 nan 8.310 nan 0.000 0.480 383 L N 3.882 125.120 121.223 0.025 0.000 2.380 383 L HA 0.642 4.982 4.340 0.000 0.000 0.273 383 L C -1.275 175.607 176.870 0.020 0.000 1.138 383 L CA -0.312 54.538 54.840 0.018 0.000 0.832 383 L CB 0.780 42.846 42.059 0.012 0.000 1.124 383 L HN 0.665 nan 8.230 nan 0.000 0.454 384 V N 5.822 125.747 119.914 0.019 0.000 2.623 384 V HA 0.329 4.449 4.120 0.000 0.000 0.304 384 V C -0.545 175.558 176.094 0.015 0.000 1.054 384 V CA -0.659 61.652 62.300 0.019 0.000 0.882 384 V CB 1.860 33.695 31.823 0.020 0.000 1.002 384 V HN 0.577 nan 8.190 nan 0.000 0.424 385 L N 4.896 126.128 121.223 0.014 0.000 2.325 385 L HA 0.959 5.299 4.340 0.000 0.000 0.279 385 L C 0.746 177.623 176.870 0.011 0.000 1.054 385 L CA 1.697 56.543 54.840 0.011 0.000 0.804 385 L CB 0.953 43.018 42.059 0.009 0.000 1.200 385 L HN 1.097 nan 8.230 nan 0.000 0.436 386 G N 4.432 113.236 108.800 0.007 0.000 2.569 386 G HA2 -0.306 3.654 3.960 0.000 0.000 0.259 386 G HA3 -0.306 3.654 3.960 0.000 0.000 0.259 386 G C 0.631 175.536 174.900 0.008 0.000 1.263 386 G CA 0.381 45.485 45.100 0.007 0.000 0.928 386 G HN 0.763 nan 8.290 nan 0.000 0.572 387 K N 1.071 121.476 120.400 0.009 0.000 2.167 387 K HA -0.012 4.308 4.320 0.000 0.000 0.203 387 K C 1.615 178.221 176.600 0.011 0.000 1.052 387 K CA 1.640 57.932 56.287 0.008 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 -1.021 117.687 118.700 0.013 0.000 1.986 388 N HA -0.059 4.681 4.740 0.000 0.000 0.227 388 N C -0.506 175.015 175.510 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 38.448 38.487 0.014 0.000 1.140 388 N HN -0.088 nan 8.380 nan 0.000 0.504 389 Q N 1.485 121.296 119.800 0.018 0.000 2.388 389 Q HA 0.053 4.393 4.340 0.000 0.000 0.246 389 Q C -0.363 175.651 176.000 0.022 0.000 1.246 389 Q CA 0.398 56.214 55.803 0.021 0.000 0.895 389 Q CB -0.023 28.728 28.738 0.022 0.000 1.510 389 Q HN 0.236 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 4.624 4.350 0.000 0.000 0.297 390 T C 1.035 175.751 174.700 0.027 0.000 0.925 390 T CA -0.480 61.635 62.100 0.024 0.000 1.030 390 T CB 0.283 69.166 68.868 0.025 0.000 0.905 390 T HN 0.554 nan 8.240 nan 0.000 0.502 391 L N 3.862 125.101 121.223 0.026 0.000 2.209 391 L HA 0.445 4.785 4.340 0.000 0.000 0.207 391 L C 1.299 178.186 176.870 0.028 0.000 1.094 391 L CA 0.190 55.046 54.840 0.027 0.000 0.790 391 L CB -0.382 41.691 42.059 0.024 0.000 0.932 391 L HN 0.760 nan 8.230 nan 0.000 0.447 392 A N -0.507 122.330 122.820 0.028 0.000 2.608 392 A HA 0.607 4.927 4.320 0.000 0.000 0.292 392 A C -0.712 176.894 177.584 0.036 0.000 1.066 392 A CA -0.211 51.845 52.037 0.032 0.000 0.676 392 A CB 1.333 20.351 19.000 0.028 0.000 1.277 392 A HN 0.021 nan 8.150 nan 0.000 0.413 393 T N -0.671 113.910 114.554 0.044 0.000 2.886 393 T HA 0.709 5.059 4.350 0.000 0.000 0.292 393 T C -0.734 174.004 174.700 0.064 0.000 1.012 393 T CA -0.392 61.739 62.100 0.052 0.000 0.982 393 T CB 0.667 69.565 68.868 0.050 0.000 1.018 393 T HN 0.600 nan 8.240 nan 0.000 0.451 394 I N 3.715 124.332 120.570 0.079 0.000 2.331 394 I HA 0.334 4.504 4.170 0.000 0.000 0.292 394 I C 0.418 176.602 176.117 0.112 0.000 0.998 394 I CA -1.246 60.115 61.300 0.102 0.000 1.267 394 I CB 1.499 39.577 38.000 0.131 0.000 1.386 394 I HN 0.719 nan 8.210 nan 0.000 0.476 395 K N 5.287 125.750 120.400 0.105 0.000 2.457 395 K HA 0.175 4.495 4.320 0.000 0.000 0.269 395 K C -0.009 176.648 176.600 0.094 0.000 0.969 395 K CA -0.222 56.121 56.287 0.095 0.000 0.921 395 K CB 0.083 32.641 32.500 0.097 0.000 0.940 395 K HN 0.622 nan 8.250 nan 0.000 0.517 396 A N 0.483 123.346 122.820 0.071 0.000 3.016 396 A HA 0.453 4.773 4.320 0.000 0.000 0.303 396 A C 0.080 177.692 177.584 0.047 0.000 1.507 396 A CA -0.481 51.589 52.037 0.055 0.000 1.196 396 A CB -1.307 17.718 19.000 0.043 0.000 1.169 396 A HN 0.774 nan 8.150 nan 0.000 0.544 397 K N 0.731 121.159 120.400 0.046 0.000 2.543 397 K HA 0.389 4.709 4.320 0.000 0.000 0.279 397 K C 0.139 176.758 176.600 0.031 0.000 1.001 397 K CA 0.864 57.177 56.287 0.044 0.000 1.088 397 K CB -0.721 31.804 32.500 0.043 0.000 0.863 397 K HN 1.396 nan 8.250 nan 0.000 0.488 398 E N 1.152 121.376 120.200 0.040 0.000 2.092 398 E HA 0.496 4.846 4.350 0.000 0.000 0.271 398 E C 1.009 177.631 176.600 0.036 0.000 0.919 398 E CA 0.346 56.768 56.400 0.037 0.000 0.760 398 E CB -0.647 29.075 29.700 0.037 0.000 1.106 398 E HN 2.157 nan 8.360 nan 0.000 0.408 399 N N -0.169 118.552 118.700 0.035 0.000 2.732 399 N HA -0.288 4.452 4.740 0.000 0.000 0.250 399 N C 1.498 177.030 175.510 0.036 0.000 1.097 399 N CA 3.040 56.112 53.050 0.037 0.000 0.812 399 N CB -2.408 36.101 38.487 0.037 0.000 1.148 399 N HN 1.629 nan 8.380 nan 0.000 0.572 400 Q N -0.892 118.929 119.800 0.035 0.000 2.389 400 Q HA 0.575 4.915 4.340 0.000 0.000 0.204 400 Q C 1.429 177.457 176.000 0.046 0.000 0.944 400 Q CA 1.004 56.833 55.803 0.045 0.000 0.908 400 Q CB 0.276 29.046 28.738 0.053 0.000 1.002 400 Q HN 1.223 nan 8.270 nan 0.000 0.493 401 L N 1.592 122.824 121.223 0.016 0.000 2.358 401 L HA 0.251 4.591 4.340 0.000 0.000 0.274 401 L C 0.129 176.999 176.870 -0.001 0.000 1.136 401 L CA -0.149 54.679 54.840 -0.020 0.000 0.970 401 L CB 0.626 42.586 42.059 -0.165 0.000 1.314 401 L HN 0.233 nan 8.230 nan 0.000 0.427 402 S N 1.851 117.578 115.700 0.044 0.000 2.603 402 S HA 0.031 4.501 4.470 0.000 0.000 0.220 402 S C 0.611 175.248 174.600 0.062 0.000 0.967 402 S CA 0.128 58.363 58.200 0.059 0.000 0.920 402 S CB -0.020 63.218 63.200 0.063 0.000 0.773 402 S HN 0.665 nan 8.310 nan 0.000 0.529 403 Q N 0.075 119.900 119.800 0.042 0.000 2.162 403 Q HA 0.624 4.964 4.340 0.000 0.000 0.197 403 Q C -0.737 175.206 176.000 -0.094 0.000 1.013 403 Q CA -0.250 55.574 55.803 0.036 0.000 1.040 403 Q CB 0.575 29.420 28.738 0.178 0.000 1.114 403 Q HN 0.130 nan 8.270 nan 0.000 0.547 404 I N 0.436 120.930 120.570 -0.127 0.000 2.608 404 I HA 0.284 4.454 4.170 0.000 0.000 0.295 404 I C -1.433 174.518 176.117 -0.275 0.000 1.049 404 I CA -0.565 60.551 61.300 -0.306 0.000 1.063 404 I CB 1.847 39.645 38.000 -0.336 0.000 1.248 404 I HN 0.315 nan 8.210 nan 0.000 0.424 405 L N 6.188 127.191 121.223 -0.366 0.000 2.356 405 L HA 0.802 5.142 4.340 0.000 0.000 0.264 405 L C 0.009 176.726 176.870 -0.255 0.000 1.029 405 L CA -0.291 54.394 54.840 -0.258 0.000 0.897 405 L CB 0.150 42.035 42.059 -0.290 0.000 1.256 405 L HN 0.704 nan 8.230 nan 0.000 0.444 406 A N 5.722 128.432 122.820 -0.184 0.000 2.304 406 A HA 0.769 5.089 4.320 0.000 0.000 0.271 406 A C -2.434 175.070 177.584 -0.133 0.000 1.091 406 A CA -1.359 50.586 52.037 -0.154 0.000 0.812 406 A CB -0.288 18.652 19.000 -0.100 0.000 1.056 406 A HN 0.595 nan 8.150 nan 0.000 0.489 407 P HA 0.030 nan 4.420 nan 0.000 0.266 407 P C 0.232 177.477 177.300 -0.091 0.000 1.193 407 P CA 0.816 63.839 63.100 -0.129 0.000 0.770 407 P CB 0.226 31.853 31.700 -0.121 0.000 0.836 408 N N 0.370 119.012 118.700 -0.096 0.000 2.741 408 N HA -0.192 4.548 4.740 0.000 0.000 0.251 408 N C -0.738 174.742 175.510 -0.049 0.000 1.112 408 N CA 0.882 53.892 53.050 -0.067 0.000 0.750 408 N CB -1.593 36.877 38.487 -0.027 0.000 1.119 408 N HN 0.373 nan 8.380 nan 0.000 0.561 409 N N -0.679 117.971 118.700 -0.083 0.000 2.381 409 N HA 0.449 5.189 4.740 0.000 0.000 0.294 409 N C -1.080 174.383 175.510 -0.078 0.000 1.216 409 N CA -0.208 52.838 53.050 -0.007 0.000 0.803 409 N CB 0.544 39.040 38.487 0.015 0.000 1.372 409 N HN 0.090 nan 8.380 nan 0.000 0.500 410 Y N 0.212 120.534 120.300 0.035 0.000 2.420 410 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 410 Y C -0.552 175.423 175.900 0.125 0.000 1.094 410 Y CA -0.516 57.617 58.100 0.055 0.000 1.126 410 Y CB 1.240 39.710 38.460 0.018 0.000 1.217 410 Y HN 0.386 nan 8.280 nan 0.000 0.462 411 Y N 4.664 125.063 120.300 0.166 0.000 2.329 411 Y HA 0.550 5.100 4.550 0.000 0.000 0.328 411 Y C -3.028 172.977 175.900 0.176 0.000 0.992 411 Y CA -2.937 55.241 58.100 0.130 0.000 1.151 411 Y CB 1.696 40.199 38.460 0.071 0.000 1.150 411 Y HN 0.375 nan 8.280 nan 0.000 0.450 412 P HA 0.294 nan 4.420 nan 0.000 0.278 412 P C -0.624 176.633 177.300 -0.071 0.000 1.258 412 P CA -0.353 62.508 63.100 -0.397 0.000 0.811 412 P CB 1.026 32.456 31.700 -0.450 0.000 1.063 413 S N 1.292 116.984 115.700 -0.013 0.000 2.549 413 S HA -0.038 4.432 4.470 0.000 0.000 0.278 413 S C 0.732 175.305 174.600 -0.046 0.000 1.344 413 S CA 0.052 58.264 58.200 0.020 0.000 1.025 413 S CB -0.144 63.069 63.200 0.021 0.000 0.851 413 S HN 0.311 nan 8.310 nan 0.000 0.530 414 K N 3.034 123.386 120.400 -0.080 0.000 3.006 414 K HA 0.068 4.388 4.320 0.000 0.000 0.265 414 K C 0.370 176.916 176.600 -0.091 0.000 1.279 414 K CA -0.014 56.185 56.287 -0.145 0.000 1.229 414 K CB -1.036 31.320 32.500 -0.239 0.000 1.555 414 K HN 0.714 nan 8.250 nan 0.000 0.300 415 N N -0.495 118.165 118.700 -0.067 0.000 1.961 415 N HA 0.005 4.745 4.740 0.000 0.000 0.219 415 N C -0.569 174.914 175.510 -0.045 0.000 1.432 415 N CA -0.207 52.813 53.050 -0.050 0.000 0.747 415 N CB -0.230 38.236 38.487 -0.035 0.000 1.121 415 N HN 0.072 nan 8.380 nan 0.000 0.575 416 L N 0.844 122.033 121.223 -0.057 0.000 2.370 416 L HA 0.883 5.223 4.340 0.000 0.000 0.266 416 L C 0.368 177.196 176.870 -0.071 0.000 1.002 416 L CA -1.389 53.415 54.840 -0.059 0.000 0.818 416 L CB 1.960 43.979 42.059 -0.068 0.000 1.325 416 L HN 0.129 nan 8.230 nan 0.000 0.418 417 A N 2.826 125.609 122.820 -0.063 0.000 2.555 417 A HA 0.355 4.675 4.320 0.000 0.000 0.233 417 A C -2.251 175.285 177.584 -0.079 0.000 1.060 417 A CA -0.354 51.646 52.037 -0.062 0.000 0.759 417 A CB -0.739 18.231 19.000 -0.049 0.000 0.995 417 A HN 0.464 nan 8.150 nan 0.000 0.506 418 P HA 0.334 nan 4.420 nan 0.000 0.293 418 P C -0.356 176.904 177.300 -0.066 0.000 1.298 418 P CA -0.409 62.647 63.100 -0.074 0.000 0.757 418 P CB 0.328 31.993 31.700 -0.059 0.000 1.262 419 I N -0.395 120.144 120.570 -0.051 0.000 2.440 419 I HA 0.394 4.564 4.170 0.000 0.000 0.294 419 I C 0.452 176.560 176.117 -0.015 0.000 0.995 419 I CA -0.913 60.376 61.300 -0.017 0.000 1.306 419 I CB 1.156 39.181 38.000 0.041 0.000 1.407 419 I HN 0.260 nan 8.210 nan 0.000 0.501 420 A N 7.073 129.891 122.820 -0.004 0.000 2.328 420 A HA 0.554 4.874 4.320 0.000 0.000 0.284 420 A C -0.520 177.065 177.584 0.002 0.000 1.160 420 A CA -0.388 51.645 52.037 -0.007 0.000 0.818 420 A CB 0.411 19.407 19.000 -0.007 0.000 1.087 420 A HN 0.722 nan 8.150 nan 0.000 0.504 421 L N 3.802 125.020 121.223 -0.007 0.000 2.314 421 L HA 0.269 4.609 4.340 0.000 0.000 0.275 421 L C 0.198 177.067 176.870 -0.002 0.000 1.068 421 L CA -0.427 54.412 54.840 -0.002 0.000 0.894 421 L CB 0.374 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 1.629 120.331 118.700 0.004 0.000 2.804 422 N HA 0.221 4.961 4.740 0.000 0.000 0.233 422 N C 0.404 175.918 175.510 0.006 0.000 1.020 422 N CA 0.108 53.158 53.050 0.000 0.000 1.164 422 N CB 0.036 38.520 38.487 -0.004 0.000 1.571 422 N HN 0.456 nan 8.380 nan 0.000 0.551 423 A N 1.142 123.967 122.820 0.009 0.000 2.340 423 A HA 0.154 4.474 4.320 0.000 0.000 0.268 423 A C 1.174 178.773 177.584 0.026 0.000 1.100 423 A CA -0.247 51.799 52.037 0.015 0.000 0.803 423 A CB 0.716 19.722 19.000 0.011 0.000 1.043 423 A HN 0.371 nan 8.150 nan 0.000 0.488 424 Q N 0.564 120.382 119.800 0.030 0.000 2.230 424 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 424 Q C 0.556 176.584 176.000 0.047 0.000 0.963 424 Q CA 1.411 57.236 55.803 0.036 0.000 0.866 424 Q CB -0.107 28.652 28.738 0.035 0.000 0.931 424 Q HN 0.934 nan 8.270 nan 0.000 0.452 425 D N -1.198 119.235 120.400 0.055 0.000 2.450 425 D HA 0.380 5.020 4.640 0.000 0.000 0.238 425 D C 0.127 176.480 176.300 0.088 0.000 1.020 425 D CA 0.133 54.178 54.000 0.074 0.000 1.010 425 D CB 0.654 41.505 40.800 0.085 0.000 1.342 425 D HN 0.267 nan 8.370 nan 0.000 0.530 426 D N -1.594 118.875 120.400 0.115 0.000 2.363 426 D HA 0.271 4.911 4.640 0.000 0.000 0.220 426 D C 1.018 177.433 176.300 0.191 0.000 0.994 426 D CA 0.944 55.023 54.000 0.131 0.000 0.890 426 D CB -0.156 40.722 40.800 0.130 0.000 0.906 426 D HN 0.417 nan 8.370 nan 0.000 0.530 427 F N -0.025 119.941 119.950 0.026 0.000 2.455 427 F HA 0.175 4.702 4.527 0.000 0.000 0.278 427 F C 1.154 176.966 175.800 0.020 0.000 0.887 427 F CA 0.606 58.620 58.000 0.023 0.000 1.104 427 F CB 0.624 39.637 39.000 0.021 0.000 0.949 427 F HN 0.071 nan 8.300 nan 0.000 0.750 428 S N 1.213 117.039 115.700 0.209 0.000 2.549 428 S HA 0.146 4.616 4.470 0.000 0.000 0.283 428 S C 0.560 175.169 174.600 0.014 0.000 1.320 428 S CA 0.031 58.295 58.200 0.107 0.000 1.058 428 S CB 0.865 64.139 63.200 0.124 0.000 0.882 428 S HN 0.367 nan 8.310 nan 0.000 0.498 429 S N 1.212 116.899 115.700 -0.021 0.000 2.930 429 S HA 0.193 4.663 4.470 0.000 0.000 0.257 429 S C 0.520 175.118 174.600 -0.004 0.000 1.208 429 S CA -0.422 57.761 58.200 -0.030 0.000 1.233 429 S CB -1.454 61.717 63.200 -0.049 0.000 0.900 429 S HN 0.966 nan 8.310 nan 0.000 0.472 430 T N 0.251 114.813 114.554 0.013 0.000 2.738 430 T HA 0.485 4.835 4.350 0.000 0.000 0.298 430 T C -2.844 171.866 174.700 0.017 0.000 0.962 430 T CA -2.449 59.662 62.100 0.018 0.000 0.972 430 T CB 0.568 69.454 68.868 0.029 0.000 0.928 430 T HN 0.015 nan 8.240 nan 0.000 0.474 431 P HA 0.136 nan 4.420 nan 0.000 0.269 431 P C 0.012 177.322 177.300 0.017 0.000 1.211 431 P CA -0.386 62.721 63.100 0.011 0.000 0.781 431 P CB 0.366 32.070 31.700 0.007 0.000 0.877 432 I N 1.417 121.997 120.570 0.017 0.000 2.406 432 I HA 0.048 4.218 4.170 0.000 0.000 0.293 432 I C 0.732 176.865 176.117 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 37.510 38.000 0.018 0.000 1.421 432 I HN 0.255 nan 8.210 nan 0.000 0.513 433 T N 6.227 120.801 114.554 0.032 0.000 2.881 433 T HA 0.624 4.974 4.350 0.000 0.000 0.278 433 T C -0.143 174.588 174.700 0.052 0.000 0.982 433 T CA -0.766 61.358 62.100 0.039 0.000 0.989 433 T CB 1.929 70.819 68.868 0.036 0.000 1.058 433 T HN 0.532 nan 8.240 nan 0.000 0.529 434 M N 3.033 122.673 119.600 0.068 0.000 2.331 434 M HA 0.209 4.689 4.480 0.000 0.000 0.228 434 M C -1.049 175.316 176.300 0.109 0.000 0.986 434 M CA -0.769 54.587 55.300 0.092 0.000 0.972 434 M CB 1.149 33.823 32.600 0.122 0.000 2.359 434 M HN 0.862 nan 8.290 nan 0.000 0.459 435 N N 2.285 121.046 118.700 0.102 0.000 2.260 435 N HA -0.026 4.714 4.740 0.000 0.000 0.230 435 N C 0.505 176.117 175.510 0.172 0.000 1.323 435 N CA 0.170 53.294 53.050 0.124 0.000 0.897 435 N CB 0.324 38.877 38.487 0.110 0.000 1.146 435 N HN 0.605 nan 8.380 nan 0.000 0.460 436 Y N 0.442 120.784 120.300 0.069 0.000 2.070 436 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 436 Y C 1.676 177.658 175.900 0.137 0.000 1.148 436 Y CA 2.290 60.441 58.100 0.084 0.000 1.125 436 Y CB -0.717 37.768 38.460 0.042 0.000 0.975 436 Y HN 0.721 nan 8.280 nan 0.000 0.492 437 N N -0.356 118.497 118.700 0.256 0.000 2.091 437 N HA -0.285 4.455 4.740 0.000 0.000 0.193 437 N C 1.814 177.362 175.510 0.063 0.000 1.021 437 N CA 1.665 54.804 53.050 0.148 0.000 0.862 437 N CB -0.255 38.324 38.487 0.153 0.000 1.018 437 N HN 0.553 nan 8.380 nan 0.000 0.429 438 Q N -0.000 119.850 119.800 0.083 0.000 1.993 438 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 438 Q C 1.858 177.894 176.000 0.060 0.000 0.984 438 Q CA 1.433 57.276 55.803 0.066 0.000 0.837 438 Q CB -0.263 28.522 28.738 0.078 0.000 0.902 438 Q HN 0.386 nan 8.270 nan 0.000 0.423 439 F N 1.176 121.089 119.950 -0.062 0.000 2.154 439 F HA -0.259 4.269 4.527 0.000 0.000 0.301 439 F C 1.742 177.504 175.800 -0.065 0.000 1.087 439 F CA 1.256 59.217 58.000 -0.065 0.000 1.274 439 F CB -0.082 38.854 39.000 -0.106 0.000 1.009 439 F HN 0.016 nan 8.300 nan 0.000 0.485 440 L N -0.076 121.171 121.223 0.039 0.000 1.994 440 L HA -0.233 4.107 4.340 0.000 0.000 0.208 440 L C 2.534 179.375 176.870 -0.049 0.000 1.071 440 L CA 1.994 56.820 54.840 -0.023 0.000 0.745 440 L CB -0.913 41.096 42.059 -0.082 0.000 0.892 440 L HN 0.205 nan 8.230 nan 0.000 0.431 441 E N 0.395 120.575 120.200 -0.034 0.000 2.086 441 E HA -0.318 4.032 4.350 0.000 0.000 0.200 441 E C 2.196 178.763 176.600 -0.055 0.000 1.012 441 E CA 1.854 58.235 56.400 -0.032 0.000 0.812 441 E CB -0.131 29.563 29.700 -0.011 0.000 0.743 441 E HN 0.291 nan 8.360 nan 0.000 0.453 442 L N 1.416 122.589 121.223 -0.083 0.000 2.083 442 L HA -0.171 4.169 4.340 0.000 0.000 0.209 442 L C 2.208 179.046 176.870 -0.053 0.000 1.083 442 L CA 2.164 56.954 54.840 -0.083 0.000 0.752 442 L CB -0.482 41.485 42.059 -0.153 0.000 0.899 442 L HN 0.200 nan 8.230 nan 0.000 0.433 443 E N -0.527 119.603 120.200 -0.115 0.000 2.150 443 E HA -0.272 4.078 4.350 0.000 0.000 0.193 443 E C 2.133 178.602 176.600 -0.218 0.000 0.985 443 E CA 1.010 57.334 56.400 -0.127 0.000 0.814 443 E CB -0.039 29.642 29.700 -0.032 0.000 0.752 443 E HN 0.558 nan 8.360 nan 0.000 0.466 444 K N -0.080 120.241 120.400 -0.131 0.000 2.167 444 K HA -0.078 4.242 4.320 0.000 0.000 0.203 444 K C 1.984 178.514 176.600 -0.117 0.000 1.052 444 K CA 1.653 57.866 56.287 -0.123 0.000 0.956 444 K CB 0.104 32.556 32.500 -0.079 0.000 0.735 444 K HN 0.187 nan 8.250 nan 0.000 0.451 445 T N -2.813 111.688 114.554 -0.088 0.000 3.000 445 T HA 0.156 4.506 4.350 0.000 0.000 0.248 445 T C 0.314 174.984 174.700 -0.049 0.000 1.034 445 T CA -0.176 61.887 62.100 -0.063 0.000 1.060 445 T CB 0.061 68.908 68.868 -0.036 0.000 0.983 445 T HN 0.159 nan 8.240 nan 0.000 0.482 446 K N 2.054 122.432 120.400 -0.036 0.000 3.077 446 K HA -0.197 4.123 4.320 0.000 0.000 0.264 446 K C -0.363 176.273 176.600 0.059 0.000 1.008 446 K CA 0.883 57.191 56.287 0.036 0.000 0.740 446 K CB -1.640 30.841 32.500 -0.032 0.000 1.273 446 K HN 0.924 nan 8.250 nan 0.000 0.477 447 Q N -0.810 119.013 119.800 0.039 0.000 2.426 447 Q HA 0.697 5.037 4.340 0.000 0.000 0.278 447 Q C -1.269 174.745 176.000 0.023 0.000 1.007 447 Q CA -1.242 54.582 55.803 0.035 0.000 0.850 447 Q CB 1.567 30.320 28.738 0.025 0.000 1.427 447 Q HN 0.117 nan 8.270 nan 0.000 0.391 448 L N 0.720 121.958 121.223 0.024 0.000 2.283 448 L HA 0.740 5.080 4.340 0.000 0.000 0.259 448 L C -0.508 176.374 176.870 0.021 0.000 1.027 448 L CA -1.098 53.753 54.840 0.017 0.000 0.828 448 L CB 2.359 44.426 42.059 0.012 0.000 1.380 448 L HN 0.694 nan 8.230 nan 0.000 0.425 449 R N 0.872 121.384 120.500 0.019 0.000 2.589 449 R HA 0.722 5.062 4.340 0.000 0.000 0.293 449 R C -1.670 174.646 176.300 0.026 0.000 0.963 449 R CA -0.605 55.510 56.100 0.025 0.000 0.905 449 R CB 1.415 31.728 30.300 0.022 0.000 1.144 449 R HN 0.578 nan 8.270 nan 0.000 0.459 450 L N 4.274 125.517 121.223 0.034 0.000 2.388 450 L HA 0.342 4.682 4.340 0.000 0.000 0.267 450 L C -1.142 175.759 176.870 0.052 0.000 0.995 450 L CA -0.792 54.068 54.840 0.034 0.000 0.864 450 L CB 1.754 43.825 42.059 0.020 0.000 1.216 450 L HN 0.560 nan 8.230 nan 0.000 0.430 451 D N 1.968 122.397 120.400 0.049 0.000 2.225 451 D HA 0.408 5.048 4.640 0.000 0.000 0.248 451 D C -0.125 176.219 176.300 0.072 0.000 1.096 451 D CA 0.056 54.090 54.000 0.058 0.000 0.863 451 D CB 2.043 42.869 40.800 0.043 0.000 1.156 451 D HN 0.277 nan 8.370 nan 0.000 0.450 452 T N 1.412 116.022 114.554 0.093 0.000 2.876 452 T HA 0.356 4.706 4.350 0.000 0.000 0.289 452 T C -0.194 174.560 174.700 0.090 0.000 1.014 452 T CA -0.977 61.193 62.100 0.116 0.000 0.986 452 T CB 1.782 70.755 68.868 0.176 0.000 1.021 452 T HN 0.353 nan 8.240 nan 0.000 0.458 453 D N 1.121 121.557 120.400 0.060 0.000 2.506 453 D HA 0.174 4.814 4.640 0.000 0.000 0.272 453 D C 0.185 176.419 176.300 -0.110 0.000 1.214 453 D CA -0.744 53.252 54.000 -0.007 0.000 1.067 453 D CB 0.777 41.563 40.800 -0.022 0.000 1.117 453 D HN 0.426 nan 8.370 nan 0.000 0.578 454 Q N -0.694 118.955 119.800 -0.252 0.000 2.201 454 Q HA 0.214 4.554 4.340 0.000 0.000 0.236 454 Q C -0.182 175.315 176.000 -0.838 0.000 0.857 454 Q CA -0.276 55.121 55.803 -0.676 0.000 1.025 454 Q CB 1.005 29.527 28.738 -0.360 0.000 1.124 454 Q HN 0.274 nan 8.270 nan 0.000 0.473 455 V N 1.794 121.431 119.914 -0.462 0.000 2.149 455 V HA 0.118 4.238 4.120 0.000 0.000 0.245 455 V C -0.680 175.324 176.094 -0.149 0.000 1.349 455 V CA 0.035 62.193 62.300 -0.238 0.000 1.289 455 V CB -0.947 30.829 31.823 -0.079 0.000 1.401 455 V HN 0.222 nan 8.190 nan 0.000 0.501 456 Y N 3.396 123.740 120.300 0.073 0.000 2.356 456 Y HA 0.631 5.181 4.550 0.000 0.000 0.341 456 Y C 1.494 177.502 175.900 0.180 0.000 1.343 456 Y CA -0.470 57.670 58.100 0.067 0.000 1.570 456 Y CB 0.480 38.909 38.460 -0.051 0.000 1.558 456 Y HN 0.509 nan 8.280 nan 0.000 0.557 457 G N -0.079 108.971 108.800 0.418 0.000 2.624 457 G HA2 0.155 4.116 3.960 0.000 0.000 0.217 457 G HA3 0.155 4.116 3.960 0.000 0.000 0.217 457 G C -0.752 174.350 174.900 0.337 0.000 1.506 457 G CA -0.854 44.433 45.100 0.311 0.000 1.072 457 G HN 0.699 nan 8.290 nan 0.000 0.568 458 N N -1.432 117.393 118.700 0.208 0.000 2.405 458 N HA 0.483 5.223 4.740 0.000 0.000 0.269 458 N C -0.534 175.023 175.510 0.080 0.000 1.249 458 N CA -0.430 52.669 53.050 0.082 0.000 0.974 458 N CB 1.244 39.740 38.487 0.016 0.000 1.204 458 N HN 0.237 nan 8.380 nan 0.000 0.565 459 I N 0.387 120.883 120.570 -0.124 0.000 2.530 459 I HA 0.413 4.583 4.170 0.000 0.000 0.297 459 I C -0.290 175.747 176.117 -0.132 0.000 1.011 459 I CA -1.046 60.150 61.300 -0.173 0.000 1.107 459 I CB 1.779 39.426 38.000 -0.589 0.000 1.285 459 I HN 0.450 nan 8.210 nan 0.000 0.436 460 A N 3.926 126.701 122.820 -0.076 0.000 2.354 460 A HA 0.518 4.838 4.320 0.000 0.000 0.281 460 A C -0.017 177.582 177.584 0.025 0.000 1.174 460 A CA -0.049 51.886 52.037 -0.169 0.000 0.828 460 A CB 0.448 19.230 19.000 -0.363 0.000 1.099 460 A HN 0.700 nan 8.150 nan 0.000 0.516 461 T N 1.470 116.023 114.554 -0.001 0.000 2.918 461 T HA 0.508 4.858 4.350 0.000 0.000 0.286 461 T C -1.003 173.769 174.700 0.120 0.000 1.026 461 T CA -0.303 61.850 62.100 0.089 0.000 1.031 461 T CB 0.577 69.468 68.868 0.038 0.000 1.046 461 T HN 0.494 nan 8.240 nan 0.000 0.479 462 Y N 4.268 124.598 120.300 0.049 0.000 2.327 462 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 462 Y C 0.154 176.023 175.900 -0.052 0.000 1.035 462 Y CA -0.706 57.367 58.100 -0.046 0.000 1.165 462 Y CB 0.714 39.090 38.460 -0.140 0.000 1.181 462 Y HN 0.532 nan 8.280 nan 0.000 0.494 463 N N 6.034 124.415 118.700 -0.532 0.000 2.485 463 N HA 0.101 4.841 4.740 0.000 0.000 0.243 463 N C 0.093 175.359 175.510 -0.406 0.000 0.987 463 N CA -0.084 52.796 53.050 -0.284 0.000 0.940 463 N CB 0.019 38.391 38.487 -0.192 0.000 1.122 463 N HN 0.760 nan 8.380 nan 0.000 0.509 464 F N 1.242 121.174 119.950 -0.029 0.000 2.236 464 F HA -0.162 4.365 4.527 0.000 0.000 0.302 464 F C 1.987 177.802 175.800 0.025 0.000 1.073 464 F CA 0.893 58.977 58.000 0.139 0.000 1.336 464 F CB 0.297 39.418 39.000 0.202 0.000 1.040 464 F HN 0.467 nan 8.300 nan 0.000 0.507 465 E N 0.308 120.587 120.200 0.131 0.000 2.051 465 E HA -0.184 4.166 4.350 0.000 0.000 0.192 465 E C 1.412 178.022 176.600 0.016 0.000 0.991 465 E CA 1.604 58.045 56.400 0.068 0.000 0.799 465 E CB -0.597 29.124 29.700 0.036 0.000 0.748 465 E HN 0.556 nan 8.360 nan 0.000 0.449 466 N N -1.879 116.788 118.700 -0.056 0.000 2.118 466 N HA 0.117 4.857 4.740 0.000 0.000 0.226 466 N C 0.972 176.402 175.510 -0.132 0.000 1.305 466 N CA 0.660 53.671 53.050 -0.065 0.000 0.890 466 N CB 0.783 39.236 38.487 -0.055 0.000 1.118 466 N HN 0.157 nan 8.380 nan 0.000 0.511 467 G N 1.025 109.639 108.800 -0.310 0.000 2.136 467 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 467 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 467 G C -0.219 174.364 174.900 -0.528 0.000 0.989 467 G CA 0.144 44.906 45.100 -0.563 0.000 0.682 467 G HN 0.644 nan 8.290 nan 0.000 0.522 468 R N 0.128 120.384 120.500 -0.407 0.000 2.340 468 R HA 0.479 4.819 4.340 0.000 0.000 0.300 468 R C 0.036 176.194 176.300 -0.237 0.000 1.069 468 R CA -0.458 55.501 56.100 -0.235 0.000 0.984 468 R CB 0.756 30.969 30.300 -0.145 0.000 1.003 468 R HN 0.062 nan 8.270 nan 0.000 0.459 469 V N 6.393 126.239 119.914 -0.114 0.000 2.322 469 V HA 0.259 4.379 4.120 0.000 0.000 0.258 469 V C 0.357 176.402 176.094 -0.082 0.000 1.074 469 V CA -0.178 62.091 62.300 -0.053 0.000 0.909 469 V CB 0.463 32.308 31.823 0.036 0.000 1.090 469 V HN 0.681 nan 8.190 nan 0.000 0.486 470 R N 3.367 123.808 120.500 -0.098 0.000 2.514 470 R HA 0.588 4.928 4.340 0.000 0.000 0.301 470 R C -0.892 175.320 176.300 -0.147 0.000 0.962 470 R CA -0.714 55.319 56.100 -0.112 0.000 0.882 470 R CB 1.974 32.225 30.300 -0.082 0.000 1.143 470 R HN 0.466 nan 8.270 nan 0.000 0.452 471 V N 4.247 124.046 119.914 -0.191 0.000 2.409 471 V HA -0.037 4.083 4.120 0.000 0.000 0.270 471 V C 0.219 176.243 176.094 -0.117 0.000 1.019 471 V CA 0.121 62.296 62.300 -0.208 0.000 1.066 471 V CB 0.344 32.048 31.823 -0.199 0.000 1.021 471 V HN 0.661 nan 8.190 nan 0.000 0.476 472 D N 4.415 124.749 120.400 -0.111 0.000 2.343 472 D HA 0.091 4.731 4.640 0.000 0.000 0.255 472 D C 1.381 177.634 176.300 -0.078 0.000 1.187 472 D CA -0.027 53.922 54.000 -0.086 0.000 0.875 472 D CB 1.579 42.325 40.800 -0.091 0.000 1.136 472 D HN 0.671 nan 8.370 nan 0.000 0.469 473 T N 0.386 114.905 114.554 -0.058 0.000 3.148 473 T HA 0.154 4.504 4.350 0.000 0.000 0.253 473 T C 1.575 176.246 174.700 -0.049 0.000 1.134 473 T CA 0.186 62.260 62.100 -0.042 0.000 1.051 473 T CB 0.259 69.110 68.868 -0.028 0.000 0.959 473 T HN 0.351 nan 8.240 nan 0.000 0.525 474 G N 1.835 110.596 108.800 -0.066 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 0.711 175.555 174.900 -0.093 0.000 1.151 474 G CA 0.086 45.142 45.100 -0.072 0.000 0.817 474 G HN 0.644 nan 8.290 nan 0.000 0.534 475 S N 0.668 116.294 115.700 -0.123 0.000 2.438 475 S HA 0.508 4.978 4.470 0.000 0.000 0.293 475 S C -0.654 173.832 174.600 -0.190 0.000 1.141 475 S CA -0.919 57.176 58.200 -0.175 0.000 1.080 475 S CB 1.774 64.834 63.200 -0.233 0.000 0.978 475 S HN 0.263 nan 8.310 nan 0.000 0.479 476 N N 2.356 120.962 118.700 -0.157 0.000 2.296 476 N HA 0.178 4.918 4.740 0.000 0.000 0.294 476 N C -0.219 175.266 175.510 -0.042 0.000 1.033 476 N CA -0.731 52.269 53.050 -0.083 0.000 0.839 476 N CB 1.163 39.650 38.487 -0.000 0.000 1.395 476 N HN 0.781 nan 8.380 nan 0.000 0.479 477 W N 1.953 123.298 121.300 0.075 0.000 2.359 477 W HA -0.071 4.589 4.660 0.000 0.000 0.275 477 W C 1.927 178.479 176.519 0.056 0.000 1.217 477 W CA 0.410 57.819 57.345 0.108 0.000 1.196 477 W CB 0.172 29.772 29.460 0.234 0.000 1.129 477 W HN 0.512 nan 8.180 nan 0.000 0.566 478 S N -0.288 115.541 115.700 0.216 0.000 2.607 478 S HA -0.064 4.406 4.470 0.000 0.000 0.224 478 S C 1.170 175.808 174.600 0.064 0.000 0.969 478 S CA 0.766 59.029 58.200 0.106 0.000 0.927 478 S CB -0.148 63.086 63.200 0.056 0.000 0.772 478 S HN 0.409 nan 8.310 nan 0.000 0.533 479 E N -0.130 120.102 120.200 0.053 0.000 2.413 479 E HA 0.106 4.456 4.350 0.000 0.000 0.203 479 E C 1.428 178.040 176.600 0.019 0.000 0.957 479 E CA 0.162 56.571 56.400 0.014 0.000 0.950 479 E CB 0.368 30.054 29.700 -0.023 0.000 0.957 479 E HN 0.229 nan 8.360 nan 0.000 0.497 480 V N 1.067 121.011 119.914 0.051 0.000 2.492 480 V HA -0.109 4.011 4.120 0.000 0.000 0.241 480 V C 2.189 178.347 176.094 0.107 0.000 1.041 480 V CA 0.785 63.123 62.300 0.064 0.000 1.057 480 V CB -0.272 31.577 31.823 0.043 0.000 0.711 480 V HN 0.204 nan 8.190 nan 0.000 0.468 481 L N 0.298 121.624 121.223 0.172 0.000 2.021 481 L HA -0.205 4.135 4.340 0.000 0.000 0.215 481 L C 0.001 176.879 176.870 0.013 0.000 1.074 481 L CA 2.212 57.109 54.840 0.096 0.000 0.760 481 L CB -1.944 40.186 42.059 0.117 0.000 0.889 481 L HN 0.346 nan 8.230 nan 0.000 0.433 482 P HA -0.196 nan 4.420 nan 0.000 0.216 482 P C 1.459 178.759 177.300 0.000 0.000 1.153 482 P CA 1.214 64.317 63.100 0.005 0.000 0.858 482 P CB -0.044 31.662 31.700 0.010 0.000 0.789 483 Q N -0.446 119.360 119.800 0.010 0.000 2.020 483 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 483 Q C 2.346 178.347 176.000 0.003 0.000 0.982 483 Q CA 1.424 57.233 55.803 0.011 0.000 0.838 483 Q CB -1.350 27.401 28.738 0.023 0.000 0.899 483 Q HN 0.347 nan 8.270 nan 0.000 0.423 484 I N 0.989 121.555 120.570 -0.006 0.000 2.185 484 I HA -0.339 3.831 4.170 0.000 0.000 0.246 484 I C 2.264 178.340 176.117 -0.068 0.000 1.088 484 I CA 1.500 62.774 61.300 -0.044 0.000 1.347 484 I CB -0.409 37.513 38.000 -0.130 0.000 1.041 484 I HN 0.293 nan 8.210 nan 0.000 0.415 485 Q N 0.120 119.875 119.800 -0.074 0.000 2.436 485 Q HA -0.116 4.224 4.340 0.000 0.000 0.209 485 Q C 1.345 177.334 176.000 -0.018 0.000 0.965 485 Q CA 0.740 56.510 55.803 -0.056 0.000 0.910 485 Q CB 0.185 28.896 28.738 -0.046 0.000 0.980 485 Q HN 0.471 nan 8.270 nan 0.000 0.491 486 E N -0.714 119.480 120.200 -0.010 0.000 2.526 486 E HA 0.018 4.368 4.350 0.000 0.000 0.208 486 E C 0.962 177.565 176.600 0.004 0.000 0.997 486 E CA 0.584 56.984 56.400 0.000 0.000 0.961 486 E CB 1.130 30.831 29.700 0.002 0.000 1.030 486 E HN 0.304 nan 8.360 nan 0.000 0.483 487 T N -1.858 112.699 114.554 0.004 0.000 3.209 487 T HA 0.130 4.480 4.350 0.000 0.000 0.295 487 T C 0.452 175.160 174.700 0.013 0.000 0.977 487 T CA -0.241 61.866 62.100 0.012 0.000 0.922 487 T CB 0.133 69.013 68.868 0.020 0.000 1.152 487 T HN 0.004 nan 8.240 nan 0.000 0.527 488 T N -0.501 114.058 114.554 0.008 0.000 2.906 488 T HA 0.826 5.176 4.350 0.000 0.000 0.295 488 T C -0.466 174.245 174.700 0.018 0.000 1.061 488 T CA -0.716 61.392 62.100 0.013 0.000 1.000 488 T CB 1.763 70.639 68.868 0.015 0.000 1.103 488 T HN 0.408 nan 8.240 nan 0.000 0.486 489 A N 2.065 124.897 122.820 0.020 0.000 2.309 489 A HA 0.711 5.031 4.320 0.000 0.000 0.298 489 A C 0.316 177.932 177.584 0.053 0.000 1.165 489 A CA -0.878 51.178 52.037 0.032 0.000 0.821 489 A CB 0.506 19.519 19.000 0.021 0.000 1.102 489 A HN 0.918 nan 8.150 nan 0.000 0.500 490 R N 2.993 123.538 120.500 0.075 0.000 2.338 490 R HA 0.616 4.956 4.340 0.000 0.000 0.317 490 R C -1.628 174.742 176.300 0.117 0.000 0.968 490 R CA -0.355 55.803 56.100 0.096 0.000 0.849 490 R CB 0.544 30.902 30.300 0.097 0.000 1.128 490 R HN 0.697 nan 8.270 nan 0.000 0.448 491 I N 6.330 126.993 120.570 0.154 0.000 2.410 491 I HA 0.297 4.467 4.170 0.000 0.000 0.286 491 I C -0.322 175.944 176.117 0.249 0.000 1.009 491 I CA -1.027 60.402 61.300 0.216 0.000 1.111 491 I CB 1.859 40.072 38.000 0.355 0.000 1.262 491 I HN 0.432 nan 8.210 nan 0.000 0.443 492 I N 6.504 127.101 120.570 0.045 0.000 2.315 492 I HA 0.316 4.486 4.170 0.000 0.000 0.291 492 I C -0.651 175.395 176.117 -0.118 0.000 1.006 492 I CA -0.499 60.766 61.300 -0.059 0.000 1.265 492 I CB 0.722 38.543 38.000 -0.297 0.000 1.387 492 I HN 0.391 nan 8.210 nan 0.000 0.475 493 F N 7.814 127.508 119.950 -0.428 0.000 2.612 493 F HA 0.364 4.891 4.527 0.000 0.000 0.332 493 F C 0.420 175.912 175.800 -0.514 0.000 1.167 493 F CA -1.010 56.562 58.000 -0.714 0.000 0.970 493 F CB 1.077 39.114 39.000 -1.605 0.000 1.234 493 F HN 0.523 nan 8.300 nan 0.000 0.453 494 N N 3.258 121.393 118.700 -0.943 0.000 2.346 494 N HA 0.150 4.890 4.740 0.000 0.000 0.225 494 N C 1.221 176.178 175.510 -0.921 0.000 1.144 494 N CA 0.373 52.988 53.050 -0.725 0.000 0.837 494 N CB 0.115 38.365 38.487 -0.394 0.000 1.069 494 N HN 0.742 nan 8.380 nan 0.000 0.487 495 G N 0.935 108.614 108.800 -1.868 0.000 2.394 495 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 495 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 495 G C 1.399 176.019 174.900 -0.467 0.000 1.165 495 G CA 0.461 44.777 45.100 -1.305 0.000 0.784 495 G HN 0.445 nan 8.290 nan 0.000 0.535 496 K N 0.855 121.037 120.400 -0.364 0.000 1.978 496 K HA -0.139 4.181 4.320 0.000 0.000 0.214 496 K C 1.486 178.073 176.600 -0.022 0.000 1.049 496 K CA 1.925 58.221 56.287 0.015 0.000 0.939 496 K CB -0.020 32.521 32.500 0.067 0.000 0.721 496 K HN 0.412 nan 8.250 nan 0.000 0.441 497 D N -1.066 119.275 120.400 -0.099 0.000 2.503 497 D HA 0.015 4.655 4.640 0.000 0.000 0.218 497 D C 0.711 176.926 176.300 -0.142 0.000 1.183 497 D CA -0.201 53.751 54.000 -0.079 0.000 0.827 497 D CB 0.440 41.217 40.800 -0.039 0.000 1.034 497 D HN 0.230 nan 8.370 nan 0.000 0.510 498 L N -0.514 120.575 121.223 -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 0.753 55.425 54.840 -0.280 0.000 1.908 498 L CB -1.593 40.255 42.059 -0.352 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 0.540 5.280 4.740 0.000 0.000 0.264 499 N C -0.204 175.208 175.510 -0.164 0.000 1.227 499 N CA -0.341 52.635 53.050 -0.124 0.000 0.963 499 N CB 0.513 38.949 38.487 -0.085 0.000 1.188 499 N HN 0.226 nan 8.380 nan 0.000 0.491 500 L N 1.484 122.624 121.223 -0.140 0.000 2.433 500 L HA 0.210 4.550 4.340 0.000 0.000 0.284 500 L C -0.603 176.190 176.870 -0.128 0.000 1.120 500 L CA -0.526 54.222 54.840 -0.154 0.000 0.879 500 L CB -0.113 41.874 42.059 -0.119 0.000 1.232 500 L HN 0.126 nan 8.230 nan 0.000 0.454 501 V N 3.152 122.999 119.914 -0.112 0.000 2.407 501 V HA 0.246 4.366 4.120 0.000 0.000 0.278 501 V C 0.209 176.363 176.094 0.100 0.000 1.037 501 V CA -0.679 61.622 62.300 0.003 0.000 0.900 501 V CB 1.578 33.453 31.823 0.085 0.000 0.983 501 V HN 0.710 nan 8.190 nan 0.000 0.459 502 E N 5.526 125.771 120.200 0.074 0.000 2.151 502 E HA 0.563 4.913 4.350 0.000 0.000 0.275 502 E C -0.889 175.774 176.600 0.105 0.000 0.936 502 E CA -0.853 55.609 56.400 0.103 0.000 0.777 502 E CB 1.057 30.792 29.700 0.059 0.000 1.108 502 E HN 0.529 nan 8.360 nan 0.000 0.401 503 R N 3.340 123.926 120.500 0.142 0.000 2.795 503 R HA 0.515 4.855 4.340 0.000 0.000 0.275 503 R C -0.711 175.633 176.300 0.073 0.000 0.981 503 R CA -0.850 55.244 56.100 -0.010 0.000 0.917 503 R CB 1.919 31.980 30.300 -0.398 0.000 1.202 503 R HN 0.620 nan 8.270 nan 0.000 0.469 504 R N 1.615 122.183 120.500 0.112 0.000 2.480 504 R HA 0.536 4.876 4.340 0.000 0.000 0.306 504 R C -0.533 175.788 176.300 0.036 0.000 0.958 504 R CA -0.859 55.306 56.100 0.110 0.000 0.861 504 R CB 1.617 32.018 30.300 0.169 0.000 1.171 504 R HN 0.343 nan 8.270 nan 0.000 0.445 505 I N 1.667 122.237 120.570 -0.001 0.000 2.530 505 I HA 0.327 4.497 4.170 0.000 0.000 0.297 505 I C 0.270 176.382 176.117 -0.008 0.000 1.011 505 I CA -0.559 60.721 61.300 -0.035 0.000 1.107 505 I CB 1.998 39.953 38.000 -0.076 0.000 1.285 505 I HN 0.602 nan 8.210 nan 0.000 0.436 506 A N 4.644 127.462 122.820 -0.003 0.000 2.476 506 A HA 0.663 4.983 4.320 0.000 0.000 0.275 506 A C 0.196 177.784 177.584 0.006 0.000 1.133 506 A CA 0.003 52.050 52.037 0.016 0.000 0.797 506 A CB -0.620 18.402 19.000 0.036 0.000 1.081 506 A HN 0.834 nan 8.150 nan 0.000 0.510 507 A N 2.937 125.760 122.820 0.006 0.000 2.356 507 A HA 0.668 4.988 4.320 0.000 0.000 0.323 507 A C -0.055 177.531 177.584 0.003 0.000 1.119 507 A CA -0.568 51.468 52.037 -0.001 0.000 0.790 507 A CB 0.938 19.933 19.000 -0.008 0.000 1.273 507 A HN 0.984 nan 8.150 nan 0.000 0.452 508 V N 2.223 122.136 119.914 -0.002 0.000 2.637 508 V HA 0.127 4.247 4.120 0.000 0.000 0.296 508 V C 0.351 176.444 176.094 -0.002 0.000 1.046 508 V CA -0.327 61.974 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 0.824 nan 8.190 nan 0.000 0.483 509 N N 5.922 124.623 118.700 0.002 0.000 2.621 509 N HA 0.341 5.081 4.740 0.000 0.000 0.237 509 N C -1.845 173.665 175.510 -0.001 0.000 0.997 509 N CA -2.232 50.818 53.050 -0.000 0.000 0.918 509 N CB 1.926 40.415 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 0.219 510 P C 0.940 178.239 177.300 -0.002 0.000 1.158 510 P CA 1.596 64.693 63.100 -0.005 0.000 0.895 510 P CB 0.264 31.958 31.700 -0.009 0.000 0.792 511 S N -1.865 113.834 115.700 -0.002 0.000 2.469 511 S HA -0.101 4.369 4.470 0.000 0.000 0.238 511 S C 0.861 175.462 174.600 0.001 0.000 0.998 511 S CA 0.780 58.980 58.200 -0.001 0.000 0.957 511 S CB -0.669 62.530 63.200 -0.001 0.000 0.764 511 S HN 0.209 nan 8.310 nan 0.000 0.514 512 D N 0.684 121.086 120.400 0.003 0.000 2.414 512 D HA 0.297 4.937 4.640 0.000 0.000 0.232 512 D C -2.076 174.229 176.300 0.008 0.000 1.070 512 D CA -2.450 51.553 54.000 0.006 0.000 0.839 512 D CB 1.799 42.603 40.800 0.008 0.000 1.079 512 D HN -0.127 nan 8.370 nan 0.000 0.521 513 P HA -0.189 nan 4.420 nan 0.000 0.211 513 P C 1.697 179.005 177.300 0.014 0.000 1.181 513 P CA 0.489 63.595 63.100 0.010 0.000 0.929 513 P CB 0.192 31.897 31.700 0.009 0.000 0.789 514 L N -0.144 121.089 121.223 0.016 0.000 2.151 514 L HA -0.219 4.121 4.340 0.000 0.000 0.215 514 L C 1.869 178.754 176.870 0.025 0.000 1.084 514 L CA 2.080 56.933 54.840 0.022 0.000 0.764 514 L CB -1.337 40.736 42.059 0.023 0.000 0.891 514 L HN -0.059 nan 8.230 nan 0.000 0.435 515 E N -1.101 119.111 120.200 0.020 0.000 2.158 515 E HA -0.053 4.297 4.350 0.000 0.000 0.191 515 E C 2.048 178.660 176.600 0.019 0.000 0.982 515 E CA 1.312 57.724 56.400 0.021 0.000 0.823 515 E CB -0.445 29.265 29.700 0.016 0.000 0.766 515 E HN 0.532 nan 8.360 nan 0.000 0.468 516 T N 0.768 115.331 114.554 0.015 0.000 3.007 516 T HA -0.055 4.295 4.350 0.000 0.000 0.270 516 T C 1.601 176.312 174.700 0.019 0.000 1.107 516 T CA 1.181 63.290 62.100 0.013 0.000 1.118 516 T CB -0.210 68.664 68.868 0.010 0.000 0.889 516 T HN 0.110 nan 8.240 nan 0.000 0.506 517 T N 1.477 116.045 114.554 0.024 0.000 3.113 517 T HA 0.051 4.401 4.350 0.000 0.000 0.263 517 T C 0.746 175.468 174.700 0.037 0.000 1.143 517 T CA 0.688 62.806 62.100 0.030 0.000 1.090 517 T CB -0.013 68.875 68.868 0.033 0.000 0.922 517 T HN 0.405 nan 8.240 nan 0.000 0.521 518 K N 1.777 122.198 120.400 0.035 0.000 2.118 518 K HA 0.342 4.662 4.320 0.000 0.000 0.267 518 K C -2.686 173.935 176.600 0.036 0.000 0.991 518 K CA -2.202 54.110 56.287 0.041 0.000 0.916 518 K CB 0.474 32.997 32.500 0.039 0.000 1.041 518 K HN -0.098 nan 8.250 nan 0.000 0.455 519 P HA -0.102 nan 4.420 nan 0.000 0.265 519 P C -0.965 176.346 177.300 0.018 0.000 1.187 519 P CA 0.269 63.391 63.100 0.036 0.000 0.766 519 P CB 0.356 32.086 31.700 0.050 0.000 0.820 520 D N 2.180 122.584 120.400 0.007 0.000 2.455 520 D HA 0.148 4.788 4.640 0.000 0.000 0.241 520 D C 0.099 176.391 176.300 -0.013 0.000 1.138 520 D CA 0.661 54.658 54.000 -0.006 0.000 0.877 520 D CB 0.246 41.040 40.800 -0.010 0.000 1.187 520 D HN 0.174 nan 8.370 nan 0.000 0.451 521 M N 1.974 121.561 119.600 -0.022 0.000 2.142 521 M HA 0.179 4.659 4.480 0.000 0.000 0.299 521 M C -0.678 175.595 176.300 -0.046 0.000 0.960 521 M CA -0.561 54.719 55.300 -0.033 0.000 0.920 521 M CB 1.508 34.089 32.600 -0.032 0.000 1.541 521 M HN 0.273 nan 8.290 nan 0.000 0.429 522 T N 2.030 116.553 114.554 -0.053 0.000 2.909 522 T HA 0.357 4.707 4.350 0.000 0.000 0.286 522 T C 0.951 175.605 174.700 -0.076 0.000 1.002 522 T CA -0.885 61.176 62.100 -0.066 0.000 1.074 522 T CB 0.988 69.818 68.868 -0.064 0.000 0.984 522 T HN 0.750 nan 8.240 nan 0.000 0.495 523 L N 2.243 123.410 121.223 -0.093 0.000 1.997 523 L HA -0.108 4.232 4.340 0.000 0.000 0.216 523 L C 2.628 179.433 176.870 -0.108 0.000 1.074 523 L CA 2.268 57.049 54.840 -0.098 0.000 0.763 523 L CB -0.944 41.030 42.059 -0.142 0.000 0.890 523 L HN 0.971 nan 8.230 nan 0.000 0.434 524 K N -1.005 119.324 120.400 -0.119 0.000 2.074 524 K HA -0.283 4.037 4.320 0.000 0.000 0.209 524 K C 2.118 178.662 176.600 -0.094 0.000 1.048 524 K CA 1.878 58.092 56.287 -0.121 0.000 0.926 524 K CB -0.183 32.264 32.500 -0.088 0.000 0.713 524 K HN 0.363 nan 8.250 nan 0.000 0.444 525 E N 0.443 120.600 120.200 -0.072 0.000 2.072 525 E HA -0.092 4.258 4.350 0.000 0.000 0.191 525 E C 1.683 178.242 176.600 -0.067 0.000 0.985 525 E CA 1.423 57.787 56.400 -0.059 0.000 0.801 525 E CB -0.308 29.359 29.700 -0.055 0.000 0.750 525 E HN 0.411 nan 8.360 nan 0.000 0.452 526 A N 0.437 123.211 122.820 -0.075 0.000 1.873 526 A HA -0.217 4.103 4.320 0.000 0.000 0.218 526 A C 2.081 179.632 177.584 -0.055 0.000 1.193 526 A CA 1.799 53.788 52.037 -0.080 0.000 0.629 526 A CB -0.934 18.035 19.000 -0.053 0.000 0.826 526 A HN 0.325 nan 8.150 nan 0.000 0.447 527 L N -0.296 120.903 121.223 -0.039 0.000 2.127 527 L HA -0.182 4.159 4.340 0.000 0.000 0.211 527 L C 2.371 179.367 176.870 0.210 0.000 1.089 527 L CA 2.076 56.942 54.840 0.043 0.000 0.757 527 L CB -0.710 41.054 42.059 -0.492 0.000 0.899 527 L HN 0.396 nan 8.230 nan 0.000 0.434 528 K N -0.382 120.072 120.400 0.090 0.000 2.057 528 K HA -0.078 4.242 4.320 0.000 0.000 0.206 528 K C 1.931 178.570 176.600 0.064 0.000 1.050 528 K CA 1.768 58.129 56.287 0.123 0.000 0.935 528 K CB -0.182 32.353 32.500 0.057 0.000 0.715 528 K HN 0.460 nan 8.250 nan 0.000 0.439 529 I N -3.518 117.034 120.570 -0.030 0.000 3.427 529 I HA 0.173 4.343 4.170 0.000 0.000 0.288 529 I C 1.897 177.914 176.117 -0.165 0.000 1.249 529 I CA 0.518 61.759 61.300 -0.098 0.000 1.421 529 I CB 0.264 38.120 38.000 -0.240 0.000 1.086 529 I HN -0.121 nan 8.210 nan 0.000 0.448 530 A N 0.475 123.161 122.820 -0.223 0.000 1.997 530 A HA 0.292 4.612 4.320 0.000 0.000 0.212 530 A C 1.589 178.794 177.584 -0.632 0.000 1.178 530 A CA 0.771 52.514 52.037 -0.491 0.000 0.698 530 A CB -0.346 18.242 19.000 -0.687 0.000 0.842 530 A HN 0.456 nan 8.150 nan 0.000 0.458 531 F N -2.476 117.490 119.950 0.026 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 0.116 0.000 1.008 531 F CA 0.404 58.425 58.000 0.036 0.000 1.188 531 F CB 0.732 39.652 39.000 -0.133 0.000 0.980 531 F HN 0.304 nan 8.300 nan 0.000 0.627 532 G N -0.284 108.682 108.800 0.277 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 0.001 174.986 174.900 0.142 0.000 1.006 532 G CA -0.873 44.338 45.100 0.186 0.000 0.704 532 G HN 0.027 nan 8.290 nan 0.000 0.487 533 F N 2.358 122.410 119.950 0.170 0.000 2.629 533 F HA 0.372 4.899 4.527 0.000 0.000 0.369 533 F C 1.122 176.958 175.800 0.059 0.000 1.125 533 F CA 1.116 59.185 58.000 0.115 0.000 1.330 533 F CB 0.572 39.591 39.000 0.032 0.000 1.071 533 F HN 0.483 nan 8.300 nan 0.000 0.595 534 N N 0.266 119.106 118.700 0.234 0.000 2.902 534 N HA 0.389 5.129 4.740 0.000 0.000 0.268 534 N C -1.932 173.661 175.510 0.138 0.000 1.450 534 N CA -1.185 51.948 53.050 0.139 0.000 0.819 534 N CB 1.064 39.593 38.487 0.070 0.000 1.540 534 N HN 0.493 nan 8.380 nan 0.000 0.545 535 E N -0.515 119.740 120.200 0.092 0.000 2.795 535 E HA 0.303 4.653 4.350 0.000 0.000 0.226 535 E C -2.008 174.631 176.600 0.064 0.000 1.088 535 E CA -1.522 54.928 56.400 0.084 0.000 0.812 535 E CB 1.437 31.178 29.700 0.067 0.000 1.328 535 E HN 0.439 nan 8.360 nan 0.000 0.410 536 P HA -0.151 nan 4.420 nan 0.000 0.211 536 P C 0.283 177.610 177.300 0.045 0.000 1.179 536 P CA 1.091 64.220 63.100 0.048 0.000 0.910 536 P CB 0.260 31.989 31.700 0.048 0.000 0.785 537 N N -1.355 117.376 118.700 0.051 0.000 2.546 537 N HA 0.246 4.986 4.740 0.000 0.000 0.286 537 N C 0.907 176.446 175.510 0.048 0.000 1.259 537 N CA 0.598 53.675 53.050 0.045 0.000 0.939 537 N CB -0.026 38.487 38.487 0.043 0.000 1.243 537 N HN 0.189 nan 8.380 nan 0.000 0.511 538 G N 0.769 109.599 108.800 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 -0.206 174.731 174.900 0.062 0.000 0.975 538 G CA 0.073 45.202 45.100 0.049 0.000 0.648 538 G HN 0.518 nan 8.290 nan 0.000 0.538 539 N N 0.218 118.963 118.700 0.075 0.000 2.457 539 N HA 0.525 5.265 4.740 0.000 0.000 0.250 539 N C -0.179 175.410 175.510 0.131 0.000 0.982 539 N CA -0.914 52.194 53.050 0.097 0.000 0.941 539 N CB 1.774 40.318 38.487 0.094 0.000 1.120 539 N HN 0.162 nan 8.380 nan 0.000 0.505 540 L N 3.022 124.333 121.223 0.146 0.000 2.490 540 L HA 0.035 4.375 4.340 0.000 0.000 0.274 540 L C 0.155 177.213 176.870 0.315 0.000 1.201 540 L CA 0.858 55.818 54.840 0.200 0.000 0.869 540 L CB -0.107 42.029 42.059 0.129 0.000 1.123 540 L HN 0.717 nan 8.230 nan 0.000 0.484 541 Q N 3.886 123.942 119.800 0.427 0.000 2.687 541 Q HA 0.327 4.667 4.340 0.000 0.000 0.295 541 Q C -2.009 174.221 176.000 0.383 0.000 0.920 541 Q CA -0.957 55.122 55.803 0.460 0.000 0.766 541 Q CB 1.205 30.105 28.738 0.270 0.000 1.467 541 Q HN 0.511 nan 8.270 nan 0.000 0.415 542 Y N 1.547 121.905 120.300 0.096 0.000 2.326 542 Y HA 0.265 4.815 4.550 0.000 0.000 0.329 542 Y C -0.653 175.248 175.900 0.001 0.000 0.973 542 Y CA -0.238 57.717 58.100 -0.243 0.000 1.162 542 Y CB 1.600 39.653 38.460 -0.679 0.000 1.147 542 Y HN 0.848 nan 8.280 nan 0.000 0.456 543 Q N 5.040 124.569 119.800 -0.451 0.000 2.426 543 Q HA -0.303 4.037 4.340 0.000 0.000 0.359 543 Q C 1.137 177.108 176.000 -0.048 0.000 1.381 543 Q CA 1.330 56.959 55.803 -0.290 0.000 1.060 543 Q CB -1.336 27.147 28.738 -0.425 0.000 1.253 543 Q HN 1.295 nan 8.270 nan 0.000 0.363 544 G N -0.151 108.656 108.800 0.012 0.000 2.383 544 G HA2 -0.333 3.627 3.960 0.000 0.000 0.229 544 G HA3 -0.333 3.627 3.960 0.000 0.000 0.229 544 G C 0.100 175.068 174.900 0.113 0.000 1.089 544 G CA 0.237 45.371 45.100 0.057 0.000 0.640 544 G HN 0.321 nan 8.290 nan 0.000 0.510 545 K N 1.826 122.336 120.400 0.184 0.000 2.312 545 K HA 0.399 4.719 4.320 0.000 0.000 0.287 545 K C -0.242 176.560 176.600 0.337 0.000 1.062 545 K CA -0.258 56.159 56.287 0.216 0.000 0.934 545 K CB 1.039 33.672 32.500 0.221 0.000 1.027 545 K HN 0.388 nan 8.250 nan 0.000 0.478 546 D N 2.153 122.695 120.400 0.237 0.000 2.400 546 D HA -0.081 4.559 4.640 0.000 0.000 0.238 546 D C 1.056 177.636 176.300 0.467 0.000 1.157 546 D CA -0.145 54.030 54.000 0.291 0.000 0.889 546 D CB 0.649 41.553 40.800 0.173 0.000 1.199 546 D HN 0.378 nan 8.370 nan 0.000 0.436 547 I N 2.319 123.206 120.570 0.529 0.000 2.530 547 I HA -0.220 3.950 4.170 0.000 0.000 0.257 547 I C 1.915 178.450 176.117 0.697 0.000 1.179 547 I CA 1.850 63.548 61.300 0.664 0.000 1.440 547 I CB -0.718 37.534 38.000 0.420 0.000 1.087 547 I HN 0.660 nan 8.210 nan 0.000 0.440 548 T N -3.057 111.745 114.554 0.414 0.000 3.072 548 T HA -0.030 4.320 4.350 0.000 0.000 0.266 548 T C 1.384 176.119 174.700 0.058 0.000 1.127 548 T CA 0.761 62.941 62.100 0.133 0.000 1.107 548 T CB -0.541 68.269 68.868 -0.096 0.000 0.910 548 T HN 0.500 nan 8.240 nan 0.000 0.513 549 E N 0.279 120.494 120.200 0.025 0.000 2.403 549 E HA 0.254 4.604 4.350 0.000 0.000 0.187 549 E C -0.857 175.455 176.600 -0.480 0.000 1.073 549 E CA -0.151 56.090 56.400 -0.265 0.000 0.888 549 E CB -0.015 29.446 29.700 -0.398 0.000 1.035 549 E HN 0.567 nan 8.360 nan 0.000 0.471 550 F N 0.013 120.062 119.950 0.164 0.000 2.563 550 F HA 0.296 4.823 4.527 0.000 0.000 0.316 550 F C 0.314 176.102 175.800 -0.020 0.000 1.076 550 F CA -1.389 56.643 58.000 0.054 0.000 0.921 550 F CB 1.471 40.477 39.000 0.010 0.000 1.209 550 F HN -0.264 nan 8.300 nan 0.000 0.462 551 D N 1.055 121.489 120.400 0.058 0.000 2.304 551 D HA 0.355 4.995 4.640 0.000 0.000 0.247 551 D C -1.165 174.929 176.300 -0.343 0.000 1.089 551 D CA 0.282 54.256 54.000 -0.042 0.000 0.910 551 D CB 0.749 41.512 40.800 -0.062 0.000 1.199 551 D HN 0.180 nan 8.370 nan 0.000 0.426 552 F N 1.926 121.814 119.950 -0.103 0.000 2.427 552 F HA 0.378 4.905 4.527 0.000 0.000 0.348 552 F C 0.463 175.869 175.800 -0.657 0.000 1.125 552 F CA -0.773 56.997 58.000 -0.385 0.000 0.989 552 F CB 1.052 39.847 39.000 -0.341 0.000 1.165 552 F HN 0.026 nan 8.300 nan 0.000 0.442 553 N N 3.948 122.277 118.700 -0.618 0.000 2.269 553 N HA 0.547 5.287 4.740 0.000 0.000 0.304 553 N C -1.578 173.522 175.510 -0.683 0.000 1.072 553 N CA -0.521 52.191 53.050 -0.564 0.000 0.802 553 N CB 2.542 40.887 38.487 -0.235 0.000 1.348 553 N HN 0.238 nan 8.380 nan 0.000 0.484 554 F N -0.087 119.905 119.950 0.069 0.000 2.565 554 F HA 0.201 4.728 4.527 0.000 0.000 0.313 554 F C 0.293 176.123 175.800 0.049 0.000 1.091 554 F CA -1.269 56.765 58.000 0.057 0.000 0.915 554 F CB 1.042 40.066 39.000 0.040 0.000 1.208 554 F HN 0.407 nan 8.300 nan 0.000 0.453 555 D N 0.294 120.837 120.400 0.239 0.000 2.378 555 D HA 0.034 4.674 4.640 0.000 0.000 0.238 555 D C 0.975 177.355 176.300 0.132 0.000 1.180 555 D CA -0.223 53.865 54.000 0.147 0.000 0.895 555 D CB 0.744 41.614 40.800 0.117 0.000 1.192 555 D HN 0.712 nan 8.370 nan 0.000 0.438 556 Q N -0.283 119.570 119.800 0.088 0.000 2.152 556 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 556 Q C 1.859 177.889 176.000 0.050 0.000 0.985 556 Q CA 1.677 57.521 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 0.546 nan 8.270 nan 0.000 0.422 557 Q N -0.647 119.178 119.800 0.043 0.000 1.975 557 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 557 Q C 2.174 178.174 176.000 0.001 0.000 0.990 557 Q CA 2.096 57.911 55.803 0.020 0.000 0.845 557 Q CB -0.943 27.808 28.738 0.022 0.000 0.913 557 Q HN 0.378 nan 8.270 nan 0.000 0.420 558 T N 1.522 116.084 114.554 0.014 0.000 2.759 558 T HA -0.162 4.188 4.350 0.000 0.000 0.269 558 T C 2.095 176.701 174.700 -0.157 0.000 1.042 558 T CA 1.539 63.603 62.100 -0.059 0.000 1.140 558 T CB -0.343 68.529 68.868 0.007 0.000 0.864 558 T HN 0.332 nan 8.240 nan 0.000 0.455 559 S N 0.544 116.236 115.700 -0.014 0.000 2.359 559 S HA -0.216 4.254 4.470 0.000 0.000 0.222 559 S C 2.216 176.775 174.600 -0.068 0.000 1.038 559 S CA 1.334 59.532 58.200 -0.002 0.000 1.051 559 S CB -0.403 62.883 63.200 0.144 0.000 0.944 559 S HN 0.417 nan 8.310 nan 0.000 0.433 560 Q N 1.062 120.842 119.800 -0.033 0.000 2.077 560 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 560 Q C 2.256 178.212 176.000 -0.073 0.000 0.989 560 Q CA 1.571 57.351 55.803 -0.038 0.000 0.853 560 Q CB -0.885 27.841 28.738 -0.021 0.000 0.907 560 Q HN 0.646 nan 8.270 nan 0.000 0.418 561 N N 1.036 119.677 118.700 -0.099 0.000 2.104 561 N HA -0.154 4.586 4.740 0.000 0.000 0.190 561 N C 1.770 177.187 175.510 -0.154 0.000 1.024 561 N CA 1.211 54.192 53.050 -0.115 0.000 0.853 561 N CB -0.172 38.242 38.487 -0.122 0.000 1.008 561 N HN 0.280 nan 8.380 nan 0.000 0.424 562 I N 0.585 121.013 120.570 -0.237 0.000 2.500 562 I HA -0.164 4.006 4.170 0.000 0.000 0.252 562 I C 2.507 178.523 176.117 -0.168 0.000 1.142 562 I CA 0.575 61.712 61.300 -0.273 0.000 1.451 562 I CB -0.238 37.457 38.000 -0.508 0.000 1.093 562 I HN 0.175 nan 8.210 nan 0.000 0.430 563 K N 1.405 121.733 120.400 -0.121 0.000 2.057 563 K HA -0.203 4.117 4.320 0.000 0.000 0.207 563 K C 1.921 178.488 176.600 -0.056 0.000 1.049 563 K CA 1.625 57.874 56.287 -0.063 0.000 0.931 563 K CB 0.024 32.505 32.500 -0.032 0.000 0.714 563 K HN 0.186 nan 8.250 nan 0.000 0.440 564 N N 1.156 119.819 118.700 -0.063 0.000 2.025 564 N HA -0.186 4.554 4.740 0.000 0.000 0.194 564 N C 1.741 177.217 175.510 -0.056 0.000 1.044 564 N CA 1.680 54.699 53.050 -0.052 0.000 0.851 564 N CB -0.407 38.050 38.487 -0.051 0.000 1.036 564 N HN 0.345 nan 8.380 nan 0.000 0.422 565 Q N 0.127 119.881 119.800 -0.076 0.000 2.197 565 Q HA -0.084 4.256 4.340 0.000 0.000 0.207 565 Q C 1.977 177.936 176.000 -0.067 0.000 0.984 565 Q CA 0.841 56.599 55.803 -0.076 0.000 0.869 565 Q CB -0.216 28.462 28.738 -0.101 0.000 0.906 565 Q HN 0.403 nan 8.270 nan 0.000 0.426 566 L N -0.315 120.868 121.223 -0.068 0.000 2.376 566 L HA -0.075 4.265 4.340 0.000 0.000 0.219 566 L C 2.243 179.094 176.870 -0.032 0.000 1.133 566 L CA 0.486 55.295 54.840 -0.051 0.000 0.816 566 L CB -0.282 41.749 42.059 -0.048 0.000 0.933 566 L HN 0.184 nan 8.230 nan 0.000 0.449 567 A N -0.126 122.675 122.820 -0.031 0.000 1.911 567 A HA -0.086 4.234 4.320 0.000 0.000 0.212 567 A C 2.047 179.619 177.584 -0.021 0.000 1.189 567 A CA 0.628 52.652 52.037 -0.021 0.000 0.639 567 A CB -0.181 18.807 19.000 -0.019 0.000 0.839 567 A HN 0.365 nan 8.150 nan 0.000 0.449 568 E N -0.239 119.945 120.200 -0.027 0.000 2.472 568 E HA -0.006 4.344 4.350 0.000 0.000 0.200 568 E C 1.105 177.691 176.600 -0.023 0.000 1.046 568 E CA 0.472 56.858 56.400 -0.024 0.000 0.871 568 E CB -0.094 29.589 29.700 -0.028 0.000 0.806 568 E HN 0.565 nan 8.360 nan 0.000 0.533 569 L N 0.087 121.295 121.223 -0.026 0.000 2.638 569 L HA 0.115 4.455 4.340 0.000 0.000 0.232 569 L C 0.384 177.245 176.870 -0.016 0.000 1.099 569 L CA -0.282 54.544 54.840 -0.023 0.000 0.883 569 L CB 0.206 42.246 42.059 -0.032 0.000 1.136 569 L HN 0.067 nan 8.230 nan 0.000 0.492 570 N N 1.140 119.831 118.700 -0.014 0.000 2.738 570 N HA -0.187 4.553 4.740 0.000 0.000 0.249 570 N C -0.633 174.875 175.510 -0.004 0.000 1.047 570 N CA 0.787 53.833 53.050 -0.008 0.000 0.707 570 N CB -0.624 37.860 38.487 -0.005 0.000 0.937 570 N HN 0.408 nan 8.380 nan 0.000 0.545 571 A N -0.800 122.016 122.820 -0.006 0.000 2.435 571 A HA 0.755 5.075 4.320 0.000 0.000 0.304 571 A C 1.114 178.702 177.584 0.006 0.000 1.064 571 A CA 0.223 52.261 52.037 0.001 0.000 0.727 571 A CB 1.099 20.097 19.000 -0.004 0.000 1.284 571 A HN 0.657 nan 8.150 nan 0.000 0.415 572 T N -2.073 112.493 114.554 0.020 0.000 2.969 572 T HA 0.172 4.522 4.350 0.000 0.000 0.250 572 T C 0.389 175.121 174.700 0.054 0.000 1.021 572 T CA 0.439 62.558 62.100 0.031 0.000 1.003 572 T CB -0.251 68.637 68.868 0.033 0.000 1.040 572 T HN 0.561 nan 8.240 nan 0.000 0.492 573 N N 1.365 120.103 118.700 0.062 0.000 2.501 573 N HA 0.228 4.968 4.740 0.000 0.000 0.245 573 N C 0.577 176.142 175.510 0.090 0.000 0.974 573 N CA -0.361 52.757 53.050 0.114 0.000 0.941 573 N CB 0.890 39.450 38.487 0.123 0.000 1.122 573 N HN 0.043 nan 8.380 nan 0.000 0.507 574 I N 3.947 124.550 120.570 0.055 0.000 2.567 574 I HA -0.225 3.945 4.170 0.000 0.000 0.257 574 I C 0.638 176.660 176.117 -0.158 0.000 1.184 574 I CA 1.188 62.418 61.300 -0.117 0.000 1.451 574 I CB -0.285 37.556 38.000 -0.265 0.000 1.089 574 I HN 0.662 nan 8.210 nan 0.000 0.441 575 Y N 0.743 121.021 120.300 -0.036 0.000 2.497 575 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 575 Y C 2.518 178.418 175.900 0.001 0.000 1.137 575 Y CA 1.419 59.523 58.100 0.006 0.000 1.285 575 Y CB -0.429 38.079 38.460 0.079 0.000 0.991 575 Y HN 0.153 nan 8.280 nan 0.000 0.556 576 T N -0.855 113.773 114.554 0.123 0.000 2.818 576 T HA -0.094 4.256 4.350 0.000 0.000 0.246 576 T C 1.690 176.399 174.700 0.015 0.000 1.036 576 T CA 1.258 63.400 62.100 0.069 0.000 1.160 576 T CB -0.856 68.045 68.868 0.056 0.000 0.869 576 T HN 0.197 nan 8.240 nan 0.000 0.419 577 V N 1.149 121.054 119.914 -0.014 0.000 3.515 577 V HA 0.205 4.325 4.120 0.000 0.000 0.298 577 V C 1.815 177.861 176.094 -0.080 0.000 1.206 577 V CA 0.272 62.547 62.300 -0.042 0.000 1.253 577 V CB -1.642 30.153 31.823 -0.047 0.000 1.035 577 V HN 0.146 nan 8.190 nan 0.000 0.428 578 L N 2.925 124.096 121.223 -0.088 0.000 2.042 578 L HA -0.139 4.201 4.340 0.000 0.000 0.210 578 L C 2.267 179.069 176.870 -0.113 0.000 1.076 578 L CA 2.519 57.275 54.840 -0.140 0.000 0.749 578 L CB -0.694 41.289 42.059 -0.127 0.000 0.893 578 L HN 0.763 nan 8.230 nan 0.000 0.432 579 D N -1.845 118.512 120.400 -0.072 0.000 2.363 579 D HA -0.126 4.514 4.640 0.000 0.000 0.226 579 D C 1.278 177.543 176.300 -0.059 0.000 1.020 579 D CA 0.632 54.596 54.000 -0.060 0.000 0.892 579 D CB -0.265 40.513 40.800 -0.037 0.000 0.900 579 D HN 0.353 nan 8.370 nan 0.000 0.531 580 K N -0.067 120.292 120.400 -0.067 0.000 2.413 580 K HA 0.209 4.529 4.320 0.000 0.000 0.204 580 K C 0.011 176.563 176.600 -0.079 0.000 1.041 580 K CA -0.430 55.820 56.287 -0.061 0.000 1.082 580 K CB 1.252 33.722 32.500 -0.049 0.000 0.871 580 K HN 0.084 nan 8.250 nan 0.000 0.535 581 I N 3.065 123.573 120.570 -0.103 0.000 2.312 581 I HA 0.111 4.281 4.170 0.000 0.000 0.291 581 I C 0.109 176.160 176.117 -0.111 0.000 1.031 581 I CA -0.441 60.782 61.300 -0.128 0.000 1.293 581 I CB 0.655 38.547 38.000 -0.181 0.000 1.403 581 I HN -0.101 nan 8.210 nan 0.000 0.484 582 K N 7.312 127.652 120.400 -0.100 0.000 2.276 582 K HA 0.457 4.777 4.320 0.000 0.000 0.283 582 K C -0.352 176.195 176.600 -0.090 0.000 1.044 582 K CA -0.532 55.707 56.287 -0.081 0.000 0.944 582 K CB 1.540 34.001 32.500 -0.066 0.000 1.012 582 K HN 0.494 nan 8.250 nan 0.000 0.472 583 L N 3.233 124.414 121.223 -0.071 0.000 2.289 583 L HA 0.251 4.591 4.340 0.000 0.000 0.285 583 L C 0.270 177.113 176.870 -0.045 0.000 1.049 583 L CA -0.690 54.113 54.840 -0.062 0.000 0.804 583 L CB 0.828 42.860 42.059 -0.045 0.000 1.195 583 L HN 0.495 nan 8.230 nan 0.000 0.428 584 N N 0.943 119.617 118.700 -0.043 0.000 2.518 584 N HA 0.571 5.311 4.740 0.000 0.000 0.284 584 N C -0.271 175.230 175.510 -0.014 0.000 1.230 584 N CA -0.508 52.525 53.050 -0.028 0.000 0.941 584 N CB 1.444 39.912 38.487 -0.033 0.000 1.219 584 N HN 0.656 nan 8.380 nan 0.000 0.560 585 A N 0.219 123.035 122.820 -0.007 0.000 2.445 585 A HA 0.246 4.566 4.320 0.000 0.000 0.242 585 A C 0.387 177.974 177.584 0.004 0.000 1.075 585 A CA 0.134 52.172 52.037 0.002 0.000 0.777 585 A CB -0.171 18.831 19.000 0.004 0.000 1.013 585 A HN 0.773 nan 8.150 nan 0.000 0.493 586 K N -0.749 119.659 120.400 0.013 0.000 3.446 586 K HA -0.157 4.163 4.320 0.000 0.000 0.312 586 K C -0.089 176.529 176.600 0.030 0.000 1.329 586 K CA 1.205 57.504 56.287 0.020 0.000 0.935 586 K CB -1.720 30.788 32.500 0.015 0.000 1.281 586 K HN 0.796 nan 8.250 nan 0.000 0.457 587 M N 1.339 120.955 119.600 0.027 0.000 2.238 587 M HA 0.091 4.571 4.480 0.000 0.000 0.347 587 M C 0.029 176.380 176.300 0.083 0.000 1.173 587 M CA 0.420 55.743 55.300 0.038 0.000 1.147 587 M CB 0.480 33.087 32.600 0.011 0.000 1.547 587 M HN 0.007 nan 8.290 nan 0.000 0.455 588 N N 4.433 123.210 118.700 0.127 0.000 2.399 588 N HA 0.575 5.315 4.740 0.000 0.000 0.284 588 N C -1.365 174.300 175.510 0.259 0.000 1.025 588 N CA -0.253 52.896 53.050 0.166 0.000 0.885 588 N CB 1.674 40.257 38.487 0.160 0.000 1.339 588 N HN 0.536 nan 8.380 nan 0.000 0.487 589 I N 1.560 122.263 120.570 0.222 0.000 2.545 589 I HA 0.371 4.541 4.170 0.000 0.000 0.292 589 I C -0.905 175.240 176.117 0.046 0.000 1.040 589 I CA -0.981 60.472 61.300 0.254 0.000 1.068 589 I CB 2.455 40.670 38.000 0.357 0.000 1.251 589 I HN 0.157 nan 8.210 nan 0.000 0.424 590 L N 7.746 128.915 121.223 -0.090 0.000 2.345 590 L HA 0.574 4.914 4.340 0.000 0.000 0.274 590 L C -1.010 175.711 176.870 -0.248 0.000 0.999 590 L CA -0.017 54.723 54.840 -0.167 0.000 0.849 590 L CB 0.940 42.904 42.059 -0.159 0.000 1.220 590 L HN 0.402 nan 8.230 nan 0.000 0.422 591 I N 5.934 126.363 120.570 -0.235 0.000 2.359 591 I HA 0.455 4.625 4.170 0.000 0.000 0.284 591 I C -0.287 175.725 176.117 -0.175 0.000 1.018 591 I CA -0.521 60.605 61.300 -0.289 0.000 1.173 591 I CB 0.623 38.434 38.000 -0.316 0.000 1.326 591 I HN 0.590 nan 8.210 nan 0.000 0.462 592 R N 3.033 123.430 120.500 -0.172 0.000 2.740 592 R HA 0.486 4.826 4.340 0.000 0.000 0.282 592 R C -0.871 175.525 176.300 0.161 0.000 0.969 592 R CA -0.988 55.020 56.100 -0.154 0.000 0.918 592 R CB 1.735 31.715 30.300 -0.533 0.000 1.175 592 R HN 0.287 nan 8.270 nan 0.000 0.464 593 D N 1.844 122.401 120.400 0.262 0.000 2.472 593 D HA -0.025 4.615 4.640 0.000 0.000 0.248 593 D C 0.305 176.753 176.300 0.246 0.000 1.174 593 D CA 0.320 54.455 54.000 0.226 0.000 0.883 593 D CB 1.010 41.942 40.800 0.221 0.000 1.149 593 D HN 0.508 nan 8.370 nan 0.000 0.488 594 K N 3.168 123.596 120.400 0.048 0.000 2.362 594 K HA -0.074 4.246 4.320 0.000 0.000 0.200 594 K C 1.670 178.279 176.600 0.016 0.000 1.046 594 K CA 0.511 56.830 56.287 0.052 0.000 0.952 594 K CB 0.261 32.744 32.500 -0.029 0.000 0.753 594 K HN 0.399 nan 8.250 nan 0.000 0.466 595 R N -0.214 120.291 120.500 0.007 0.000 2.280 595 R HA 0.016 4.356 4.340 0.000 0.000 0.207 595 R C 0.125 176.187 176.300 -0.397 0.000 1.043 595 R CA 0.560 56.537 56.100 -0.205 0.000 1.006 595 R CB 0.052 30.174 30.300 -0.297 0.000 0.885 595 R HN -0.017 nan 8.270 nan 0.000 0.467 596 F N -0.589 119.254 119.950 -0.178 0.000 2.507 596 F HA 0.310 4.838 4.527 0.000 0.000 0.327 596 F C 0.825 176.288 175.800 -0.562 0.000 1.068 596 F CA -1.045 56.748 58.000 -0.346 0.000 0.965 596 F CB 1.007 39.732 39.000 -0.458 0.000 1.192 596 F HN -0.114 nan 8.300 nan 0.000 0.476 597 H N 1.686 120.597 119.070 -0.264 0.000 2.548 597 H HA 0.286 4.842 4.556 0.000 0.000 0.331 597 H C -1.182 173.914 175.328 -0.388 0.000 1.093 597 H CA -0.031 55.892 56.048 -0.209 0.000 1.367 597 H CB 1.060 30.766 29.762 -0.094 0.000 1.455 597 H HN 0.531 nan 8.280 nan 0.000 0.519 598 Y N 0.738 121.122 120.300 0.141 0.000 2.562 598 Y HA 0.114 4.664 4.550 0.000 0.000 0.343 598 Y C 0.557 176.496 175.900 0.066 0.000 1.025 598 Y CA -0.959 57.191 58.100 0.083 0.000 1.082 598 Y CB 1.258 39.742 38.460 0.040 0.000 1.264 598 Y HN 0.659 nan 8.280 nan 0.000 0.478 599 D N -0.618 119.909 120.400 0.213 0.000 2.589 599 D HA 0.298 4.938 4.640 0.000 0.000 0.268 599 D C 0.635 176.995 176.300 0.099 0.000 1.182 599 D CA -0.595 53.478 54.000 0.121 0.000 1.087 599 D CB 0.465 41.312 40.800 0.078 0.000 1.186 599 D HN 0.471 nan 8.370 nan 0.000 0.620 600 R N -1.191 119.345 120.500 0.061 0.000 2.148 600 R HA 0.010 4.350 4.340 0.000 0.000 0.227 600 R C 0.471 176.790 176.300 0.032 0.000 1.103 600 R CA 0.916 57.040 56.100 0.039 0.000 0.983 600 R CB -0.330 29.984 30.300 0.024 0.000 0.874 600 R HN 0.366 nan 8.270 nan 0.000 0.451 601 N N 0.718 119.443 118.700 0.043 0.000 2.276 601 N HA 0.030 4.770 4.740 0.000 0.000 0.212 601 N C -0.587 174.957 175.510 0.057 0.000 1.127 601 N CA 0.016 53.088 53.050 0.037 0.000 0.834 601 N CB 0.165 38.672 38.487 0.034 0.000 1.014 601 N HN 0.066 nan 8.380 nan 0.000 0.491 602 N N 0.489 119.230 118.700 0.068 0.000 2.727 602 N HA -0.199 4.541 4.740 0.000 0.000 0.249 602 N C -0.838 174.750 175.510 0.130 0.000 1.048 602 N CA 0.728 53.809 53.050 0.052 0.000 0.714 602 N CB -1.086 37.384 38.487 -0.028 0.000 0.959 602 N HN 0.426 nan 8.380 nan 0.000 0.544 603 I N 0.285 120.967 120.570 0.187 0.000 2.437 603 I HA 0.371 4.541 4.170 0.000 0.000 0.298 603 I C 0.991 177.237 176.117 0.216 0.000 0.984 603 I CA -0.890 60.510 61.300 0.168 0.000 1.214 603 I CB 1.584 39.633 38.000 0.082 0.000 1.365 603 I HN 0.096 nan 8.210 nan 0.000 0.469 604 A N 5.515 128.398 122.820 0.105 0.000 2.484 604 A HA 0.329 4.649 4.320 0.000 0.000 0.268 604 A C 0.597 178.151 177.584 -0.050 0.000 1.114 604 A CA -0.056 51.910 52.037 -0.118 0.000 0.780 604 A CB 0.052 18.926 19.000 -0.210 0.000 1.061 604 A HN 0.631 nan 8.150 nan 0.000 0.505 605 V N 2.341 122.224 119.914 -0.051 0.000 3.548 605 V HA 0.457 4.577 4.120 0.000 0.000 0.279 605 V C 1.104 177.199 176.094 0.001 0.000 1.446 605 V CA 0.747 63.045 62.300 -0.004 0.000 1.023 605 V CB -0.286 31.544 31.823 0.012 0.000 0.820 605 V HN 1.222 nan 8.190 nan 0.000 0.438 606 G N -0.590 108.232 108.800 0.036 0.000 2.490 606 G HA2 0.796 4.756 3.960 0.000 0.000 0.308 606 G HA3 0.796 4.756 3.960 0.000 0.000 0.308 606 G C -1.716 173.276 174.900 0.154 0.000 1.286 606 G CA 0.245 45.369 45.100 0.039 0.000 0.825 606 G HN 0.642 nan 8.290 nan 0.000 0.479 607 A N -0.904 122.008 122.820 0.153 0.000 2.599 607 A HA 0.703 5.023 4.320 0.000 0.000 0.290 607 A C -1.775 175.904 177.584 0.157 0.000 1.101 607 A CA -0.612 51.469 52.037 0.074 0.000 0.674 607 A CB 1.187 20.030 19.000 -0.261 0.000 1.277 607 A HN 0.507 nan 8.150 nan 0.000 0.419 608 D N 0.894 121.306 120.400 0.020 0.000 2.345 608 D HA 0.187 4.827 4.640 0.000 0.000 0.247 608 D C 0.987 177.279 176.300 -0.013 0.000 1.108 608 D CA 0.015 54.044 54.000 0.048 0.000 0.894 608 D CB 1.231 42.008 40.800 -0.039 0.000 1.203 608 D HN 0.603 nan 8.370 nan 0.000 0.430 609 E N 0.797 121.000 120.200 0.005 0.000 2.114 609 E HA -0.221 4.129 4.350 0.000 0.000 0.199 609 E C 1.900 178.496 176.600 -0.006 0.000 1.008 609 E CA 1.652 58.052 56.400 -0.000 0.000 0.810 609 E CB 0.060 29.762 29.700 0.004 0.000 0.739 609 E HN 0.459 nan 8.360 nan 0.000 0.456 610 S N 0.597 116.285 115.700 -0.020 0.000 2.370 610 S HA -0.149 4.321 4.470 0.000 0.000 0.226 610 S C 2.250 176.828 174.600 -0.036 0.000 1.033 610 S CA 1.323 59.508 58.200 -0.026 0.000 1.011 610 S CB -0.646 62.533 63.200 -0.034 0.000 0.852 610 S HN 0.058 nan 8.310 nan 0.000 0.457 611 V N 1.859 121.727 119.914 -0.077 0.000 2.307 611 V HA -0.122 3.998 4.120 0.000 0.000 0.245 611 V C 2.618 178.675 176.094 -0.061 0.000 1.045 611 V CA 1.523 63.751 62.300 -0.120 0.000 1.024 611 V CB -0.940 30.719 31.823 -0.273 0.000 0.651 611 V HN 0.433 nan 8.190 nan 0.000 0.449 612 V N -0.107 119.794 119.914 -0.021 0.000 2.343 612 V HA -0.272 3.848 4.120 0.000 0.000 0.247 612 V C 2.456 178.687 176.094 0.227 0.000 1.051 612 V CA 2.038 64.395 62.300 0.096 0.000 1.036 612 V CB -0.759 31.121 31.823 0.096 0.000 0.654 612 V HN 0.536 nan 8.190 nan 0.000 0.451 613 K N -0.136 120.342 120.400 0.130 0.000 2.026 613 K HA -0.232 4.088 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 1.700 58.066 56.287 0.131 0.000 0.929 613 K CB -0.225 32.300 32.500 0.042 0.000 0.713 613 K HN 0.309 nan 8.250 nan 0.000 0.439 614 E N 0.981 121.215 120.200 0.056 0.000 2.160 614 E HA -0.134 4.216 4.350 0.000 0.000 0.195 614 E C 1.591 178.202 176.600 0.018 0.000 0.991 614 E CA 1.273 57.689 56.400 0.026 0.000 0.810 614 E CB -0.139 29.558 29.700 -0.004 0.000 0.742 614 E HN 0.326 nan 8.360 nan 0.000 0.466 615 A N -0.932 121.885 122.820 -0.004 0.000 2.216 615 A HA -0.114 4.206 4.320 0.000 0.000 0.214 615 A C 1.008 178.442 177.584 -0.251 0.000 1.160 615 A CA 1.353 53.317 52.037 -0.122 0.000 0.725 615 A CB -0.535 18.362 19.000 -0.171 0.000 0.784 615 A HN 0.355 nan 8.150 nan 0.000 0.472 616 H N -2.612 116.487 119.070 0.047 0.000 2.893 616 H HA 0.245 4.801 4.556 0.000 0.000 0.270 616 H C 1.550 176.904 175.328 0.045 0.000 1.095 616 H CA -0.006 56.074 56.048 0.053 0.000 1.186 616 H CB 0.292 30.094 29.762 0.068 0.000 1.562 616 H HN 0.384 nan 8.280 nan 0.000 0.536 617 R N 1.338 121.905 120.500 0.112 0.000 2.346 617 R HA -0.005 4.335 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 0.537 56.678 56.100 0.068 0.000 1.058 617 R CB 0.162 30.482 30.300 0.033 0.000 0.921 617 R HN 0.357 nan 8.270 nan 0.000 0.475 618 E N 0.632 120.867 120.200 0.059 0.000 2.751 618 E HA 0.117 4.467 4.350 0.000 0.000 0.219 618 E C -1.181 175.454 176.600 0.060 0.000 1.060 618 E CA -0.389 56.038 56.400 0.044 0.000 0.893 618 E CB 1.612 31.327 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 0.015 4.135 4.120 0.000 0.000 0.257 619 V C 1.475 177.607 176.094 0.064 0.000 1.064 619 V CA -0.181 62.176 62.300 0.096 0.000 0.975 619 V CB 0.122 32.048 31.823 0.172 0.000 1.067 619 V HN 0.648 nan 8.190 nan 0.000 0.485 620 I N 2.495 123.091 120.570 0.044 0.000 2.394 620 I HA 0.005 4.175 4.170 0.000 0.000 0.251 620 I C 1.009 177.141 176.117 0.026 0.000 1.136 620 I CA 1.241 62.558 61.300 0.028 0.000 1.425 620 I CB -0.689 37.320 38.000 0.016 0.000 1.079 620 I HN 0.738 nan 8.210 nan 0.000 0.425 621 N N -0.059 118.658 118.700 0.029 0.000 2.636 621 N HA 0.208 4.948 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 -0.231 52.834 53.050 0.024 0.000 0.902 621 N CB 1.841 40.328 38.487 0.001 0.000 1.627 621 N HN -0.005 nan 8.380 nan 0.000 0.491 622 S N 0.076 115.795 115.700 0.032 0.000 2.548 622 S HA 0.904 5.374 4.470 0.000 0.000 0.276 622 S C -0.541 174.080 174.600 0.036 0.000 1.129 622 S CA -0.373 57.831 58.200 0.006 0.000 0.931 622 S CB 1.408 64.660 63.200 0.087 0.000 1.068 622 S HN 0.857 nan 8.310 nan 0.000 0.480 623 S N 0.426 116.144 115.700 0.030 0.000 3.070 623 S HA 0.574 5.045 4.470 0.000 0.000 0.320 623 S C 0.651 175.341 174.600 0.151 0.000 1.215 623 S CA -0.004 58.242 58.200 0.076 0.000 0.956 623 S CB 0.293 63.525 63.200 0.052 0.000 1.337 623 S HN 1.241 nan 8.310 nan 0.000 0.639 624 T N -1.613 113.036 114.554 0.158 0.000 3.107 624 T HA 0.346 4.696 4.350 0.000 0.000 0.249 624 T C 0.828 175.718 174.700 0.317 0.000 1.096 624 T CA 0.458 62.696 62.100 0.229 0.000 1.012 624 T CB -0.338 68.624 68.868 0.156 0.000 0.977 624 T HN 0.594 nan 8.240 nan 0.000 0.527 625 E N 0.640 120.955 120.200 0.191 0.000 2.364 625 E HA 0.447 4.797 4.350 0.000 0.000 0.196 625 E C 1.095 177.582 176.600 -0.188 0.000 0.990 625 E CA 0.127 56.606 56.400 0.132 0.000 0.886 625 E CB 0.587 30.357 29.700 0.116 0.000 0.866 625 E HN 0.667 nan 8.360 nan 0.000 0.493 626 G N 0.361 108.815 108.800 -0.577 0.000 2.356 626 G HA2 0.155 4.115 3.960 0.000 0.000 0.288 626 G HA3 0.155 4.115 3.960 0.000 0.000 0.288 626 G C -1.773 172.696 174.900 -0.719 0.000 1.302 626 G CA -1.062 43.120 45.100 -1.530 0.000 0.887 626 G HN -0.018 nan 8.290 nan 0.000 0.521 627 L N -0.157 120.645 121.223 -0.702 0.000 2.334 627 L HA 0.730 5.070 4.340 0.000 0.000 0.276 627 L C -0.621 176.228 176.870 -0.036 0.000 1.014 627 L CA -0.979 53.664 54.840 -0.329 0.000 0.815 627 L CB 1.872 43.685 42.059 -0.409 0.000 1.268 627 L HN 0.456 nan 8.230 nan 0.000 0.428 628 L N 3.982 125.232 121.223 0.046 0.000 2.335 628 L HA 0.486 4.826 4.340 0.000 0.000 0.268 628 L C -0.709 176.185 176.870 0.041 0.000 1.037 628 L CA 0.001 54.902 54.840 0.101 0.000 0.895 628 L CB 0.674 42.765 42.059 0.053 0.000 1.266 628 L HN 0.381 nan 8.230 nan 0.000 0.439 629 L N 3.135 124.378 121.223 0.034 0.000 2.416 629 L HA 0.480 4.820 4.340 0.000 0.000 0.263 629 L C 0.362 177.250 176.870 0.031 0.000 1.065 629 L CA -0.268 54.593 54.840 0.036 0.000 0.798 629 L CB 0.791 42.879 42.059 0.048 0.000 1.267 629 L HN 0.503 nan 8.230 nan 0.000 0.467 630 N N 0.094 118.807 118.700 0.022 0.000 2.851 630 N HA 0.483 5.223 4.740 0.000 0.000 0.248 630 N C -1.292 174.214 175.510 -0.006 0.000 1.221 630 N CA -0.154 52.903 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 0.392 nan 8.380 nan 0.000 0.507 631 I N -0.192 120.370 120.570 -0.013 0.000 2.428 631 I HA 0.195 4.365 4.170 0.000 0.000 0.296 631 I C 0.367 176.471 176.117 -0.020 0.000 0.985 631 I CA -0.934 60.334 61.300 -0.053 0.000 1.260 631 I CB 0.982 38.936 38.000 -0.076 0.000 1.389 631 I HN 0.286 nan 8.210 nan 0.000 0.484 632 D N 5.999 126.385 120.400 -0.022 0.000 2.426 632 D HA -0.050 4.590 4.640 0.000 0.000 0.261 632 D C 1.081 177.392 176.300 0.017 0.000 1.245 632 D CA 0.141 54.146 54.000 0.008 0.000 0.917 632 D CB 0.840 41.655 40.800 0.026 0.000 1.123 632 D HN 0.326 nan 8.370 nan 0.000 0.508 633 K N 3.159 123.570 120.400 0.019 0.000 2.293 633 K HA -0.172 4.148 4.320 0.000 0.000 0.204 633 K C 0.803 177.415 176.600 0.020 0.000 1.045 633 K CA 1.059 57.359 56.287 0.022 0.000 0.933 633 K CB 0.088 32.600 32.500 0.020 0.000 0.736 633 K HN 0.515 nan 8.250 nan 0.000 0.463 634 D N 0.536 120.946 120.400 0.016 0.000 2.216 634 D HA 0.057 4.697 4.640 0.000 0.000 0.208 634 D C 2.103 178.406 176.300 0.004 0.000 0.960 634 D CA 0.331 54.329 54.000 -0.004 0.000 0.861 634 D CB -0.102 40.685 40.800 -0.022 0.000 0.985 634 D HN 0.120 nan 8.370 nan 0.000 0.493 635 I N 1.592 122.195 120.570 0.056 0.000 2.286 635 I HA -0.205 3.966 4.170 0.000 0.000 0.248 635 I C 1.808 177.985 176.117 0.100 0.000 1.115 635 I CA 0.773 62.155 61.300 0.136 0.000 1.392 635 I CB -0.076 38.008 38.000 0.139 0.000 1.065 635 I HN -0.028 nan 8.210 nan 0.000 0.418 636 R N 1.619 122.156 120.500 0.061 0.000 2.858 636 R HA -0.050 4.290 4.340 0.000 0.000 0.228 636 R C 0.737 177.066 176.300 0.049 0.000 1.471 636 R CA 0.474 56.614 56.100 0.067 0.000 1.342 636 R CB -0.445 29.899 30.300 0.073 0.000 1.152 636 R HN 0.313 nan 8.270 nan 0.000 0.521 637 K N 0.828 121.252 120.400 0.040 0.000 2.402 637 K HA 0.188 4.508 4.320 0.000 0.000 0.204 637 K C 0.885 177.498 176.600 0.021 0.000 1.056 637 K CA 0.000 56.299 56.287 0.020 0.000 1.069 637 K CB 0.673 33.171 32.500 -0.004 0.000 0.888 637 K HN 0.397 nan 8.250 nan 0.000 0.546 638 I N -2.039 118.558 120.570 0.044 0.000 3.947 638 I HA 0.280 4.450 4.170 0.000 0.000 0.327 638 I C -0.825 175.304 176.117 0.020 0.000 1.519 638 I CA -0.565 60.762 61.300 0.044 0.000 1.122 638 I CB 0.395 38.456 38.000 0.102 0.000 1.146 638 I HN -0.211 nan 8.210 nan 0.000 0.442 639 L N 1.406 122.628 121.223 -0.002 0.000 2.342 639 L HA 0.412 4.752 4.340 0.000 0.000 0.276 639 L C 1.376 178.185 176.870 -0.101 0.000 0.997 639 L CA 0.032 54.825 54.840 -0.077 0.000 0.838 639 L CB 1.889 43.885 42.059 -0.105 0.000 1.224 639 L HN 0.218 nan 8.230 nan 0.000 0.416 640 S N 1.020 116.665 115.700 -0.091 0.000 2.436 640 S HA 0.451 4.921 4.470 0.000 0.000 0.228 640 S C 0.787 175.334 174.600 -0.089 0.000 1.014 640 S CA 0.538 58.717 58.200 -0.034 0.000 0.950 640 S CB 0.119 63.356 63.200 0.062 0.000 0.784 640 S HN 0.871 nan 8.310 nan 0.000 0.504 641 G N -0.996 107.666 108.800 -0.230 0.000 2.315 641 G HA2 0.456 4.416 3.960 0.000 0.000 0.294 641 G HA3 0.456 4.416 3.960 0.000 0.000 0.294 641 G C -2.194 172.446 174.900 -0.433 0.000 1.300 641 G CA -1.008 43.931 45.100 -0.269 0.000 0.843 641 G HN 0.181 nan 8.290 nan 0.000 0.527 642 Y N -0.761 119.554 120.300 0.025 0.000 2.446 642 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 642 Y C 0.456 176.383 175.900 0.045 0.000 0.984 642 Y CA -0.808 57.315 58.100 0.039 0.000 1.058 642 Y CB 2.254 40.734 38.460 0.032 0.000 1.220 642 Y HN 0.410 nan 8.280 nan 0.000 0.455 643 I N 3.583 124.293 120.570 0.234 0.000 2.321 643 I HA 0.356 4.526 4.170 0.000 0.000 0.291 643 I C -0.842 175.398 176.117 0.207 0.000 0.998 643 I CA -0.801 60.588 61.300 0.149 0.000 1.227 643 I CB 0.976 39.008 38.000 0.054 0.000 1.368 643 I HN 0.258 nan 8.210 nan 0.000 0.466 644 V N 6.625 126.606 119.914 0.111 0.000 2.472 644 V HA 0.444 4.564 4.120 0.000 0.000 0.290 644 V C -0.036 176.049 176.094 -0.016 0.000 1.037 644 V CA -0.407 61.906 62.300 0.021 0.000 0.908 644 V CB 1.481 33.231 31.823 -0.121 0.000 0.985 644 V HN 0.880 nan 8.190 nan 0.000 0.454 645 E N 4.577 124.771 120.200 -0.010 0.000 2.413 645 E HA 0.714 5.064 4.350 0.000 0.000 0.277 645 E C -1.757 174.813 176.600 -0.051 0.000 0.958 645 E CA -0.957 55.434 56.400 -0.015 0.000 0.779 645 E CB 2.408 32.139 29.700 0.051 0.000 1.278 645 E HN 0.489 nan 8.360 nan 0.000 0.456 646 I N 1.028 121.551 120.570 -0.078 0.000 2.530 646 I HA 0.392 4.562 4.170 0.000 0.000 0.297 646 I C -0.463 175.583 176.117 -0.118 0.000 1.011 646 I CA -0.872 60.366 61.300 -0.103 0.000 1.107 646 I CB 2.047 39.958 38.000 -0.149 0.000 1.285 646 I HN 0.620 nan 8.210 nan 0.000 0.436 647 E N 4.409 124.548 120.200 -0.100 0.000 2.176 647 E HA 0.150 4.500 4.350 0.000 0.000 0.267 647 E C -1.213 175.304 176.600 -0.139 0.000 0.893 647 E CA -0.702 55.648 56.400 -0.083 0.000 0.761 647 E CB 1.554 31.260 29.700 0.009 0.000 1.133 647 E HN 0.507 nan 8.360 nan 0.000 0.409 648 D N 2.366 122.650 120.400 -0.193 0.000 2.399 648 D HA -0.056 4.584 4.640 0.000 0.000 0.241 648 D C 1.147 177.559 176.300 0.186 0.000 1.133 648 D CA 0.279 54.206 54.000 -0.122 0.000 0.890 648 D CB 1.548 42.290 40.800 -0.096 0.000 1.201 648 D HN 0.632 nan 8.370 nan 0.000 0.432 649 T N 0.588 115.392 114.554 0.416 0.000 2.918 649 T HA -0.233 4.117 4.350 0.000 0.000 0.271 649 T C 1.381 176.153 174.700 0.119 0.000 1.104 649 T CA 1.616 63.847 62.100 0.218 0.000 1.114 649 T CB 0.021 68.970 68.868 0.135 0.000 0.855 649 T HN 0.573 nan 8.240 nan 0.000 0.518 650 E N 0.778 121.042 120.200 0.106 0.000 2.340 650 E HA 0.337 4.687 4.350 0.000 0.000 0.198 650 E C 1.527 178.150 176.600 0.038 0.000 0.961 650 E CA 0.569 57.004 56.400 0.059 0.000 0.905 650 E CB 0.044 29.774 29.700 0.050 0.000 0.884 650 E HN 0.575 nan 8.360 nan 0.000 0.491 651 G N 0.489 109.308 108.800 0.030 0.000 2.789 651 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 651 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 651 G C -0.149 174.744 174.900 -0.012 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 1.032 122.235 121.223 -0.032 0.000 2.483 652 L HA 0.390 4.730 4.340 0.000 0.000 0.275 652 L C 0.203 177.029 176.870 -0.074 0.000 1.220 652 L CA 0.157 54.962 54.840 -0.058 0.000 0.833 652 L CB 0.585 42.594 42.059 -0.083 0.000 1.102 652 L HN -0.086 nan 8.230 nan 0.000 0.490 653 K N 3.373 123.733 120.400 -0.067 0.000 2.616 653 K HA 0.238 4.558 4.320 0.000 0.000 0.241 653 K C -0.980 175.577 176.600 -0.072 0.000 0.961 653 K CA -0.295 55.953 56.287 -0.064 0.000 0.942 653 K CB 1.743 34.213 32.500 -0.049 0.000 1.153 653 K HN 0.496 nan 8.250 nan 0.000 0.452 654 E N 3.426 123.575 120.200 -0.086 0.000 2.035 654 E HA 0.168 4.518 4.350 0.000 0.000 0.271 654 E C -0.730 175.832 176.600 -0.065 0.000 0.953 654 E CA -0.596 55.760 56.400 -0.075 0.000 0.777 654 E CB 0.976 30.625 29.700 -0.086 0.000 1.104 654 E HN 0.135 nan 8.360 nan 0.000 0.408 655 V N 6.934 126.814 119.914 -0.057 0.000 2.439 655 V HA -0.023 4.097 4.120 0.000 0.000 0.271 655 V C 1.519 177.591 176.094 -0.036 0.000 1.040 655 V CA -0.361 61.908 62.300 -0.051 0.000 1.002 655 V CB 0.437 32.222 31.823 -0.063 0.000 1.000 655 V HN 0.762 nan 8.190 nan 0.000 0.477 656 I N 4.480 125.029 120.570 -0.035 0.000 2.072 656 I HA -0.113 4.057 4.170 0.000 0.000 0.235 656 I C 1.427 177.554 176.117 0.018 0.000 1.058 656 I CA 1.255 62.548 61.300 -0.012 0.000 1.320 656 I CB -1.057 36.926 38.000 -0.028 0.000 1.047 656 I HN 0.850 nan 8.210 nan 0.000 0.397 657 N N 1.792 120.505 118.700 0.021 0.000 3.124 657 N HA -0.007 4.733 4.740 0.000 0.000 0.284 657 N C -0.228 175.251 175.510 -0.051 0.000 1.209 657 N CA -0.076 52.976 53.050 0.002 0.000 1.149 657 N CB -0.307 38.177 38.487 -0.005 0.000 1.434 657 N HN 0.139 nan 8.380 nan 0.000 0.529 658 D N 1.088 121.468 120.400 -0.033 0.000 3.038 658 D HA 0.146 4.786 4.640 0.000 0.000 0.243 658 D C -0.568 175.714 176.300 -0.031 0.000 1.245 658 D CA -0.036 53.942 54.000 -0.036 0.000 0.871 658 D CB -0.072 40.713 40.800 -0.026 0.000 1.089 658 D HN 0.358 nan 8.370 nan 0.000 0.464 659 R N 0.086 120.547 120.500 -0.066 0.000 2.621 659 R HA 0.106 4.446 4.340 0.000 0.000 0.284 659 R C 0.795 177.044 176.300 -0.084 0.000 0.998 659 R CA -0.785 55.286 56.100 -0.048 0.000 0.895 659 R CB 1.154 31.394 30.300 -0.101 0.000 1.195 659 R HN 0.139 nan 8.270 nan 0.000 0.450 660 Y N 0.520 120.772 120.300 -0.080 0.000 2.298 660 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 660 Y C 0.789 176.694 175.900 0.008 0.000 1.164 660 Y CA 1.675 59.732 58.100 -0.072 0.000 1.229 660 Y CB -0.125 38.273 38.460 -0.104 0.000 0.977 660 Y HN 0.515 nan 8.280 nan 0.000 0.538 661 D N -0.280 119.612 120.400 -0.847 0.000 2.525 661 D HA 0.140 4.780 4.640 0.000 0.000 0.229 661 D C 0.154 176.153 176.300 -0.501 0.000 1.202 661 D CA -0.015 53.612 54.000 -0.621 0.000 0.828 661 D CB -0.462 39.807 40.800 -0.886 0.000 1.008 661 D HN 0.532 nan 8.370 nan 0.000 0.493 662 M N 0.419 119.692 119.600 -0.546 0.000 3.004 662 M HA 0.301 4.781 4.480 0.000 0.000 0.365 662 M C 0.424 176.260 176.300 -0.773 0.000 1.317 662 M CA -0.066 54.599 55.300 -1.059 0.000 0.821 662 M CB 0.941 32.932 32.600 -1.015 0.000 1.387 662 M HN -0.023 nan 8.290 nan 0.000 0.501 663 L N 0.207 121.200 121.223 -0.383 0.000 2.515 663 L HA 0.116 4.456 4.340 0.000 0.000 0.223 663 L C 1.135 177.969 176.870 -0.059 0.000 1.079 663 L CA 0.020 54.770 54.840 -0.150 0.000 0.857 663 L CB -0.114 41.918 42.059 -0.046 0.000 1.050 663 L HN 0.498 nan 8.230 nan 0.000 0.476 664 N N 2.684 121.342 118.700 -0.071 0.000 3.027 664 N HA -0.057 4.683 4.740 0.000 0.000 0.309 664 N C 0.625 176.225 175.510 0.149 0.000 1.222 664 N CA 0.241 53.309 53.050 0.029 0.000 1.187 664 N CB -0.228 38.256 38.487 -0.006 0.000 1.458 664 N HN 0.570 nan 8.380 nan 0.000 0.535 665 I N -2.938 117.723 120.570 0.152 0.000 4.018 665 I HA 0.194 4.364 4.170 0.000 0.000 0.337 665 I C -0.130 176.002 176.117 0.025 0.000 1.327 665 I CA -0.517 60.860 61.300 0.129 0.000 1.100 665 I CB 0.011 38.102 38.000 0.151 0.000 1.025 665 I HN 0.177 nan 8.210 nan 0.000 0.396 666 S N 1.898 117.664 115.700 0.110 0.000 2.423 666 S HA 0.581 5.051 4.470 0.000 0.000 0.317 666 S C 0.177 174.827 174.600 0.083 0.000 1.065 666 S CA -0.438 57.821 58.200 0.098 0.000 1.111 666 S CB 0.835 64.254 63.200 0.364 0.000 0.968 666 S HN 0.428 nan 8.310 nan 0.000 0.474 667 S N 3.446 119.183 115.700 0.062 0.000 2.758 667 S HA 0.798 5.268 4.470 0.000 0.000 0.292 667 S C -0.666 173.996 174.600 0.103 0.000 1.131 667 S CA -0.953 57.301 58.200 0.089 0.000 0.997 667 S CB 0.779 64.044 63.200 0.108 0.000 1.111 667 S HN 0.707 nan 8.310 nan 0.000 0.552 668 L N 0.731 122.003 121.223 0.082 0.000 2.356 668 L HA 0.717 5.057 4.340 0.000 0.000 0.277 668 L C 0.361 177.262 176.870 0.052 0.000 0.996 668 L CA -0.397 54.485 54.840 0.069 0.000 0.822 668 L CB 1.076 43.164 42.059 0.050 0.000 1.256 668 L HN 1.058 nan 8.230 nan 0.000 0.413 669 R N 2.728 123.256 120.500 0.047 0.000 2.649 669 R HA 0.324 4.664 4.340 0.000 0.000 0.270 669 R C 0.840 177.143 176.300 0.006 0.000 1.105 669 R CA 0.509 56.618 56.100 0.016 0.000 1.193 669 R CB -0.512 29.786 30.300 -0.003 0.000 1.120 669 R HN 0.854 nan 8.270 nan 0.000 0.561 670 Q N -0.004 119.792 119.800 -0.006 0.000 2.436 670 Q HA -0.076 4.264 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 1.350 57.148 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 -0.216 120.179 120.400 -0.009 0.000 2.395 671 D HA 0.145 4.785 4.640 0.000 0.000 0.226 671 D C 0.938 177.239 176.300 0.000 0.000 1.146 671 D CA 0.280 54.276 54.000 -0.007 0.000 0.830 671 D CB 0.082 40.874 40.800 -0.013 0.000 0.958 671 D HN 0.391 nan 8.370 nan 0.000 0.501 672 G N 0.580 109.384 108.800 0.006 0.000 2.155 672 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 672 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 672 G C 0.098 175.009 174.900 0.019 0.000 0.983 672 G CA 0.180 45.288 45.100 0.013 0.000 0.676 672 G HN 0.456 nan 8.290 nan 0.000 0.528 673 K N 1.235 121.647 120.400 0.020 0.000 2.211 673 K HA 0.446 4.766 4.320 0.000 0.000 0.275 673 K C 0.291 176.925 176.600 0.056 0.000 1.024 673 K CA -0.308 55.997 56.287 0.029 0.000 0.887 673 K CB 1.006 33.517 32.500 0.017 0.000 1.084 673 K HN 0.118 nan 8.250 nan 0.000 0.463 674 T N 2.962 117.554 114.554 0.063 0.000 2.919 674 T HA 0.149 4.499 4.350 0.000 0.000 0.302 674 T C -0.655 174.121 174.700 0.126 0.000 1.031 674 T CA 0.096 62.248 62.100 0.087 0.000 1.127 674 T CB 0.072 68.986 68.868 0.077 0.000 0.952 674 T HN 0.335 nan 8.240 nan 0.000 0.540 675 F N 4.114 124.034 119.950 -0.049 0.000 2.539 675 F HA 0.557 5.084 4.527 0.000 0.000 0.328 675 F C -1.110 174.613 175.800 -0.129 0.000 1.148 675 F CA -1.571 56.364 58.000 -0.107 0.000 0.940 675 F CB 0.637 39.578 39.000 -0.099 0.000 1.194 675 F HN 0.422 nan 8.300 nan 0.000 0.438 676 I N 5.172 125.237 120.570 -0.843 0.000 2.325 676 I HA 0.165 4.335 4.170 0.000 0.000 0.291 676 I C -0.610 174.677 176.117 -1.383 0.000 1.019 676 I CA -0.320 60.456 61.300 -0.874 0.000 1.302 676 I CB 0.913 38.504 38.000 -0.683 0.000 1.401 676 I HN 0.512 nan 8.210 nan 0.000 0.485 677 D N 5.599 125.406 120.400 -0.989 0.000 2.274 677 D HA 0.255 4.896 4.640 0.000 0.000 0.239 677 D C 0.415 176.593 176.300 -0.202 0.000 1.104 677 D CA -0.221 53.339 54.000 -0.732 0.000 0.840 677 D CB 0.861 41.460 40.800 -0.336 0.000 1.100 677 D HN 0.201 nan 8.370 nan 0.000 0.477 678 F N 2.307 122.176 119.950 -0.135 0.000 2.270 678 F HA 0.112 4.639 4.527 0.000 0.000 0.295 678 F C 2.012 177.813 175.800 0.003 0.000 1.087 678 F CA 0.558 58.529 58.000 -0.048 0.000 1.365 678 F CB -0.486 38.490 39.000 -0.040 0.000 1.056 678 F HN 0.393 nan 8.300 nan 0.000 0.506 679 K N 0.466 120.981 120.400 0.192 0.000 2.515 679 K HA -0.161 4.159 4.320 0.000 0.000 0.196 679 K C 1.841 178.472 176.600 0.051 0.000 1.038 679 K CA 0.671 57.029 56.287 0.117 0.000 0.967 679 K CB -0.032 32.526 32.500 0.098 0.000 0.780 679 K HN 0.204 nan 8.250 nan 0.000 0.483 680 K N 0.685 121.106 120.400 0.036 0.000 1.965 680 K HA -0.134 4.187 4.320 0.000 0.000 0.214 680 K C 0.773 177.254 176.600 -0.197 0.000 1.042 680 K CA 1.401 57.631 56.287 -0.096 0.000 0.950 680 K CB -0.062 32.392 32.500 -0.076 0.000 0.733 680 K HN 0.057 nan 8.250 nan 0.000 0.441 681 Y N 0.954 121.275 120.300 0.035 0.000 2.596 681 Y HA 0.147 4.697 4.550 0.000 0.000 0.316 681 Y C 0.755 176.671 175.900 0.027 0.000 1.156 681 Y CA -0.640 57.474 58.100 0.023 0.000 1.300 681 Y CB -0.104 38.364 38.460 0.012 0.000 1.130 681 Y HN 0.237 nan 8.280 nan 0.000 0.518 682 N N 0.175 118.942 118.700 0.111 0.000 2.605 682 N HA 0.037 4.777 4.740 0.000 0.000 0.277 682 N C -0.170 175.369 175.510 0.048 0.000 1.355 682 N CA 0.258 53.357 53.050 0.083 0.000 0.849 682 N CB 0.252 38.790 38.487 0.085 0.000 1.111 682 N HN -0.101 nan 8.380 nan 0.000 0.441 683 D N 0.013 120.436 120.400 0.039 0.000 2.894 683 D HA 0.213 4.853 4.640 0.000 0.000 0.273 683 D C -0.283 176.025 176.300 0.013 0.000 1.328 683 D CA 0.314 54.326 54.000 0.021 0.000 0.845 683 D CB -0.183 40.629 40.800 0.020 0.000 1.072 683 D HN 0.653 nan 8.370 nan 0.000 0.484 684 K N -1.195 119.209 120.400 0.008 0.000 3.020 684 K HA -0.075 4.245 4.320 0.000 0.000 0.266 684 K C 0.114 176.730 176.600 0.027 0.000 1.067 684 K CA 1.545 57.837 56.287 0.008 0.000 0.780 684 K CB -2.825 29.669 32.500 -0.008 0.000 1.220 684 K HN 0.587 nan 8.250 nan 0.000 0.483 685 L N -1.771 119.478 121.223 0.044 0.000 2.354 685 L HA 0.971 5.311 4.340 0.000 0.000 0.269 685 L C -1.864 175.059 176.870 0.088 0.000 1.005 685 L CA -2.118 52.755 54.840 0.055 0.000 0.819 685 L CB 1.301 43.386 42.059 0.044 0.000 1.311 685 L HN 0.121 nan 8.230 nan 0.000 0.423 686 P HA 0.245 nan 4.420 nan 0.000 0.272 686 P C -0.452 176.939 177.300 0.151 0.000 1.243 686 P CA -0.131 63.049 63.100 0.133 0.000 0.803 686 P CB 0.445 32.216 31.700 0.118 0.000 0.974 687 L N 1.694 123.019 121.223 0.170 0.000 2.283 687 L HA 0.285 4.625 4.340 0.000 0.000 0.287 687 L C -0.532 176.425 176.870 0.145 0.000 1.073 687 L CA -0.711 54.205 54.840 0.126 0.000 0.822 687 L CB -0.269 41.822 42.059 0.053 0.000 1.186 687 L HN 0.290 nan 8.230 nan 0.000 0.436 688 Y N 6.532 126.855 120.300 0.039 0.000 2.313 688 Y HA 0.550 5.100 4.550 0.000 0.000 0.332 688 Y C -0.647 175.289 175.900 0.060 0.000 1.071 688 Y CA -0.732 57.397 58.100 0.049 0.000 1.169 688 Y CB 0.737 39.223 38.460 0.043 0.000 1.192 688 Y HN 0.391 nan 8.280 nan 0.000 0.487 689 I N 5.849 126.035 120.570 -0.640 0.000 2.418 689 I HA 0.144 4.314 4.170 0.000 0.000 0.287 689 I C 0.753 176.484 176.117 -0.642 0.000 1.008 689 I CA -0.592 60.414 61.300 -0.490 0.000 1.104 689 I CB 1.985 39.917 38.000 -0.113 0.000 1.264 689 I HN 0.743 nan 8.210 nan 0.000 0.438 690 S N 4.739 120.193 115.700 -0.411 0.000 2.595 690 S HA -0.035 4.435 4.470 0.000 0.000 0.235 690 S C 0.400 174.942 174.600 -0.097 0.000 0.974 690 S CA 0.782 58.897 58.200 -0.141 0.000 0.942 690 S CB -0.415 62.887 63.200 0.169 0.000 0.766 690 S HN 0.754 nan 8.310 nan 0.000 0.536 691 N N -0.386 118.194 118.700 -0.199 0.000 2.999 691 N HA 0.292 5.032 4.740 0.000 0.000 0.244 691 N C -3.043 172.301 175.510 -0.277 0.000 1.106 691 N CA -1.238 51.575 53.050 -0.394 0.000 1.018 691 N CB 1.261 39.191 38.487 -0.928 0.000 1.600 691 N HN -0.268 nan 8.380 nan 0.000 0.621 692 P HA 0.018 nan 4.420 nan 0.000 0.234 692 P C 0.109 177.478 177.300 0.114 0.000 1.162 692 P CA 0.877 63.990 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 -2.367 116.304 118.700 -0.049 0.000 2.299 693 N HA 0.018 4.758 4.740 0.000 0.000 0.187 693 N C 0.068 175.605 175.510 0.046 0.000 1.099 693 N CA 0.043 53.113 53.050 0.033 0.000 0.867 693 N CB -0.276 38.176 38.487 -0.058 0.000 0.974 693 N HN 0.300 nan 8.380 nan 0.000 0.477 694 Y N 1.608 121.925 120.300 0.029 0.000 2.465 694 Y HA 0.079 4.629 4.550 0.000 0.000 0.331 694 Y C 0.775 176.671 175.900 -0.007 0.000 1.102 694 Y CA -0.570 57.528 58.100 -0.003 0.000 1.358 694 Y CB 0.625 39.062 38.460 -0.038 0.000 1.213 694 Y HN -0.320 nan 8.280 nan 0.000 0.525 695 K N 2.414 122.912 120.400 0.165 0.000 2.295 695 K HA 0.300 4.620 4.320 0.000 0.000 0.270 695 K C -0.887 175.750 176.600 0.061 0.000 1.011 695 K CA -0.446 55.886 56.287 0.075 0.000 0.953 695 K CB 0.946 33.470 32.500 0.040 0.000 0.956 695 K HN 0.324 nan 8.250 nan 0.000 0.477 696 V N 3.908 123.867 119.914 0.076 0.000 2.328 696 V HA 0.170 4.290 4.120 0.000 0.000 0.278 696 V C -0.630 175.537 176.094 0.121 0.000 1.021 696 V CA -0.975 61.357 62.300 0.053 0.000 0.838 696 V CB 1.016 32.873 31.823 0.056 0.000 0.999 696 V HN 0.696 nan 8.190 nan 0.000 0.447 697 N N 3.421 122.148 118.700 0.044 0.000 2.399 697 N HA 0.660 5.400 4.740 0.000 0.000 0.295 697 N C -0.810 174.705 175.510 0.008 0.000 1.048 697 N CA -0.361 52.706 53.050 0.028 0.000 0.886 697 N CB 2.303 40.813 38.487 0.039 0.000 1.185 697 N HN 0.367 nan 8.380 nan 0.000 0.487 698 V N 2.767 122.644 119.914 -0.061 0.000 2.487 698 V HA 0.434 4.554 4.120 0.000 0.000 0.298 698 V C -1.050 174.956 176.094 -0.147 0.000 1.028 698 V CA -0.641 61.653 62.300 -0.010 0.000 0.860 698 V CB 0.591 32.402 31.823 -0.020 0.000 0.991 698 V HN 0.535 nan 8.190 nan 0.000 0.427 699 Y N 2.179 122.535 120.300 0.093 0.000 2.487 699 Y HA 0.795 5.345 4.550 0.000 0.000 0.337 699 Y C 0.462 176.461 175.900 0.167 0.000 1.076 699 Y CA -0.789 57.360 58.100 0.082 0.000 1.115 699 Y CB 1.984 40.464 38.460 0.033 0.000 1.235 699 Y HN 0.687 nan 8.280 nan 0.000 0.468 700 A N 1.403 124.354 122.820 0.218 0.000 2.324 700 A HA 0.766 5.086 4.320 0.000 0.000 0.330 700 A C -1.353 176.213 177.584 -0.031 0.000 1.165 700 A CA -0.697 51.361 52.037 0.036 0.000 0.813 700 A CB 0.786 19.801 19.000 0.025 0.000 1.197 700 A HN 0.514 nan 8.150 nan 0.000 0.484 701 V N 2.816 122.642 119.914 -0.147 0.000 2.326 701 V HA 0.352 4.472 4.120 0.000 0.000 0.281 701 V C 0.573 176.608 176.094 -0.098 0.000 1.015 701 V CA -0.347 61.896 62.300 -0.095 0.000 0.823 701 V CB 0.761 32.534 31.823 -0.082 0.000 1.009 701 V HN 1.044 nan 8.190 nan 0.000 0.436 702 T N 1.451 115.963 114.554 -0.070 0.000 2.918 702 T HA 0.231 4.581 4.350 0.000 0.000 0.302 702 T C 1.176 175.842 174.700 -0.058 0.000 1.045 702 T CA -0.461 61.604 62.100 -0.058 0.000 1.114 702 T CB 1.132 69.960 68.868 -0.067 0.000 0.965 702 T HN 0.593 nan 8.240 nan 0.000 0.540 703 K N 1.392 121.770 120.400 -0.038 0.000 2.034 703 K HA -0.258 4.062 4.320 0.000 0.000 0.214 703 K C 2.372 178.942 176.600 -0.049 0.000 1.051 703 K CA 2.350 58.619 56.287 -0.030 0.000 0.931 703 K CB -0.305 32.189 32.500 -0.010 0.000 0.715 703 K HN 0.939 nan 8.250 nan 0.000 0.446 704 E N 0.505 120.671 120.200 -0.056 0.000 2.267 704 E HA -0.187 4.163 4.350 0.000 0.000 0.197 704 E C 1.076 177.627 176.600 -0.083 0.000 0.998 704 E CA 1.220 57.580 56.400 -0.067 0.000 0.830 704 E CB -0.131 29.518 29.700 -0.085 0.000 0.751 704 E HN 0.245 nan 8.360 nan 0.000 0.491 705 N N 0.817 119.463 118.700 -0.089 0.000 2.205 705 N HA -0.000 4.740 4.740 0.000 0.000 0.201 705 N C -0.122 175.331 175.510 -0.095 0.000 1.128 705 N CA 0.779 53.774 53.050 -0.092 0.000 0.867 705 N CB 1.029 39.461 38.487 -0.092 0.000 0.996 705 N HN 0.318 nan 8.380 nan 0.000 0.503 706 T N -0.602 113.890 114.554 -0.103 0.000 2.909 706 T HA 0.543 4.893 4.350 0.000 0.000 0.289 706 T C 0.332 174.920 174.700 -0.187 0.000 1.005 706 T CA -0.558 61.459 62.100 -0.138 0.000 1.084 706 T CB 0.838 69.623 68.868 -0.139 0.000 0.975 706 T HN -0.049 nan 8.240 nan 0.000 0.509 707 I N 4.124 124.568 120.570 -0.209 0.000 2.392 707 I HA 0.332 4.502 4.170 0.000 0.000 0.295 707 I C 1.124 177.074 176.117 -0.279 0.000 0.985 707 I CA -1.102 60.068 61.300 -0.217 0.000 1.221 707 I CB 1.710 39.599 38.000 -0.184 0.000 1.366 707 I HN 0.763 nan 8.210 nan 0.000 0.467 708 I N 0.848 121.263 120.570 -0.259 0.000 4.082 708 I HA 0.397 4.567 4.170 0.000 0.000 0.337 708 I C -0.084 175.958 176.117 -0.125 0.000 1.352 708 I CA -0.159 61.028 61.300 -0.188 0.000 1.097 708 I CB -0.113 37.775 38.000 -0.186 0.000 1.048 708 I HN 0.556 nan 8.210 nan 0.000 0.393 709 N N 0.656 119.120 118.700 -0.393 0.000 2.494 709 N HA 0.480 5.220 4.740 0.000 0.000 0.270 709 N C -2.851 172.126 175.510 -0.888 0.000 1.285 709 N CA -1.384 51.334 53.050 -0.554 0.000 0.812 709 N CB 2.055 40.350 38.487 -0.320 0.000 1.557 709 N HN -0.192 nan 8.380 nan 0.000 0.487 710 P HA 0.083 nan 4.420 nan 0.000 0.268 710 P C -0.465 176.633 177.300 -0.337 0.000 1.208 710 P CA 0.146 62.915 63.100 -0.551 0.000 0.777 710 P CB 0.584 32.116 31.700 -0.280 0.000 0.875 711 S N 1.292 116.839 115.700 -0.254 0.000 2.602 711 S HA -0.011 4.459 4.470 0.000 0.000 0.257 711 S C 1.589 176.113 174.600 -0.127 0.000 1.250 711 S CA -0.513 57.582 58.200 -0.176 0.000 0.986 711 S CB -0.023 63.095 63.200 -0.137 0.000 1.040 711 S HN 0.496 nan 8.310 nan 0.000 0.562 712 E N 2.100 122.242 120.200 -0.096 0.000 2.021 712 E HA -0.202 4.148 4.350 0.000 0.000 0.200 712 E C 1.664 178.229 176.600 -0.060 0.000 1.015 712 E CA 1.495 57.852 56.400 -0.071 0.000 0.824 712 E CB -1.166 28.499 29.700 -0.058 0.000 0.762 712 E HN 0.666 nan 8.360 nan 0.000 0.454 713 N N 1.137 119.804 118.700 -0.055 0.000 2.024 713 N HA -0.112 4.628 4.740 0.000 0.000 0.189 713 N C 1.531 177.016 175.510 -0.042 0.000 1.095 713 N CA 1.963 54.987 53.050 -0.042 0.000 0.890 713 N CB -0.874 37.590 38.487 -0.038 0.000 1.050 713 N HN 0.318 nan 8.380 nan 0.000 0.429 714 G N -1.610 107.163 108.800 -0.044 0.000 4.956 714 G HA2 0.038 3.998 3.960 0.000 0.000 0.263 714 G HA3 0.038 3.998 3.960 0.000 0.000 0.263 714 G C -1.086 173.788 174.900 -0.043 0.000 0.958 714 G CA -0.267 44.809 45.100 -0.041 0.000 0.749 714 G HN 0.419 nan 8.290 nan 0.000 0.356 715 D N 1.769 122.133 120.400 -0.060 0.000 2.371 715 D HA 0.307 4.947 4.640 0.000 0.000 0.256 715 D C 1.521 177.780 176.300 -0.068 0.000 1.193 715 D CA 0.530 54.498 54.000 -0.054 0.000 0.881 715 D CB 1.360 42.124 40.800 -0.061 0.000 1.143 715 D HN 0.147 nan 8.370 nan 0.000 0.473 716 T N -0.523 114.032 114.554 0.002 0.000 3.132 716 T HA 0.167 4.517 4.350 0.000 0.000 0.274 716 T C 0.776 175.549 174.700 0.120 0.000 1.011 716 T CA -0.383 61.783 62.100 0.110 0.000 0.899 716 T CB -0.246 68.768 68.868 0.245 0.000 1.089 716 T HN 0.253 nan 8.240 nan 0.000 0.543 717 S N 1.549 117.268 115.700 0.031 0.000 2.614 717 S HA 0.288 4.758 4.470 0.000 0.000 0.265 717 S C 1.215 175.812 174.600 -0.005 0.000 1.303 717 S CA 0.123 58.327 58.200 0.007 0.000 1.000 717 S CB 0.944 64.133 63.200 -0.018 0.000 0.935 717 S HN 0.454 nan 8.310 nan 0.000 0.551 718 T N -1.252 113.284 114.554 -0.029 0.000 3.235 718 T HA 0.128 4.479 4.350 0.000 0.000 0.251 718 T C 1.160 175.811 174.700 -0.082 0.000 1.060 718 T CA 0.026 62.096 62.100 -0.050 0.000 0.949 718 T CB -0.666 68.162 68.868 -0.066 0.000 1.020 718 T HN 0.599 nan 8.240 nan 0.000 0.564 719 N N 2.830 121.486 118.700 -0.073 0.000 2.025 719 N HA -0.034 4.706 4.740 0.000 0.000 0.194 719 N C 1.783 177.240 175.510 -0.089 0.000 1.044 719 N CA 1.863 54.863 53.050 -0.084 0.000 0.851 719 N CB -0.891 37.557 38.487 -0.066 0.000 1.036 719 N HN 0.542 nan 8.380 nan 0.000 0.422 720 G N -0.475 108.277 108.800 -0.079 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 -0.007 174.842 174.900 -0.084 0.000 1.236 720 G CA -0.357 44.695 45.100 -0.079 0.000 0.927 720 G HN 0.249 nan 8.290 nan 0.000 0.530 721 I N 0.458 120.974 120.570 -0.090 0.000 2.353 721 I HA 0.188 4.359 4.170 0.000 0.000 0.293 721 I C 0.309 176.372 176.117 -0.090 0.000 0.992 721 I CA -0.640 60.607 61.300 -0.088 0.000 1.268 721 I CB 1.712 39.663 38.000 -0.082 0.000 1.387 721 I HN -0.131 nan 8.210 nan 0.000 0.478 722 K N 7.356 127.709 120.400 -0.078 0.000 2.351 722 K HA 0.115 4.435 4.320 0.000 0.000 0.287 722 K C -0.284 176.288 176.600 -0.048 0.000 1.068 722 K CA -0.105 56.143 56.287 -0.066 0.000 0.998 722 K CB 0.301 32.759 32.500 -0.069 0.000 0.968 722 K HN 0.568 nan 8.250 nan 0.000 0.464 723 R N 3.552 124.034 120.500 -0.030 0.000 2.562 723 R HA 0.469 4.809 4.340 0.000 0.000 0.298 723 R C -0.624 175.774 176.300 0.163 0.000 0.961 723 R CA -0.747 55.382 56.100 0.047 0.000 0.881 723 R CB 0.981 31.236 30.300 -0.075 0.000 1.159 723 R HN 0.309 nan 8.270 nan 0.000 0.450 724 I N 3.552 124.226 120.570 0.173 0.000 2.354 724 I HA 0.167 4.337 4.170 0.000 0.000 0.292 724 I C -0.187 175.991 176.117 0.102 0.000 0.989 724 I CA -1.378 59.998 61.300 0.126 0.000 1.188 724 I CB 1.611 39.643 38.000 0.053 0.000 1.342 724 I HN 0.464 nan 8.210 nan 0.000 0.457 725 L N 7.220 128.442 121.223 -0.002 0.000 2.455 725 L HA 0.102 4.442 4.340 0.000 0.000 0.272 725 L C 0.268 177.026 176.870 -0.187 0.000 1.174 725 L CA 0.957 55.619 54.840 -0.295 0.000 0.869 725 L CB 0.524 42.417 42.059 -0.276 0.000 1.130 725 L HN 0.549 nan 8.230 nan 0.000 0.474 726 I N 5.313 125.751 120.570 -0.221 0.000 4.403 726 I HA 0.343 4.513 4.170 0.000 0.000 0.331 726 I C -0.533 175.577 176.117 -0.012 0.000 1.327 726 I CA 0.161 61.367 61.300 -0.156 0.000 1.175 726 I CB 0.126 37.908 38.000 -0.363 0.000 1.165 726 I HN 0.520 nan 8.210 nan 0.000 0.413 727 F N -0.533 119.282 119.950 -0.225 0.000 2.688 727 F HA 0.583 5.110 4.527 0.000 0.000 0.308 727 F C -0.658 175.036 175.800 -0.177 0.000 1.117 727 F CA -0.500 57.407 58.000 -0.155 0.000 0.976 727 F CB 1.518 40.451 39.000 -0.111 0.000 1.291 727 F HN -0.381 nan 8.300 nan 0.000 0.439 728 S N 4.748 120.110 115.700 -0.564 0.000 2.891 728 S HA 0.295 4.765 4.470 0.000 0.000 0.141 728 S C -1.996 172.352 174.600 -0.421 0.000 0.993 728 S CA -0.710 57.318 58.200 -0.287 0.000 1.051 728 S CB -0.139 62.938 63.200 -0.205 0.000 1.657 728 S HN 0.496 nan 8.310 nan 0.000 0.482 729 K N 2.616 122.752 120.400 -0.439 0.000 2.221 729 K HA 0.464 4.784 4.320 0.000 0.000 0.258 729 K C 0.143 176.686 176.600 -0.096 0.000 0.944 729 K CA -0.739 55.370 56.287 -0.297 0.000 0.823 729 K CB 1.555 33.870 32.500 -0.309 0.000 1.113 729 K HN 0.493 nan 8.250 nan 0.000 0.431 730 K N 0.036 120.322 120.400 -0.190 0.000 2.229 730 K HA -0.015 4.305 4.320 0.000 0.000 0.250 730 K C 1.632 178.155 176.600 -0.128 0.000 1.016 730 K CA 0.358 56.541 56.287 -0.172 0.000 0.866 730 K CB 0.223 32.518 32.500 -0.342 0.000 1.028 730 K HN 0.811 nan 8.250 nan 0.000 0.514 731 G N 0.524 109.315 108.800 -0.015 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 1.227 176.170 174.900 0.071 0.000 1.146 731 G CA 1.119 46.253 45.100 0.058 0.000 0.769 731 G HN 0.776 nan 8.290 nan 0.000 0.547 732 Y N -0.698 119.612 120.300 0.017 0.000 2.482 732 Y HA 0.457 5.007 4.550 0.000 0.000 0.270 732 Y C 1.914 177.827 175.900 0.022 0.000 1.152 732 Y CA 0.223 58.331 58.100 0.014 0.000 1.292 732 Y CB 0.047 38.505 38.460 -0.004 0.000 1.070 732 Y HN 0.244 nan 8.280 nan 0.000 0.528 733 E N 1.056 121.001 120.200 -0.425 0.000 2.474 733 E HA 0.153 4.503 4.350 0.000 0.000 0.194 733 E C 0.607 177.158 176.600 -0.082 0.000 1.041 733 E CA -0.113 56.107 56.400 -0.301 0.000 0.874 733 E CB 0.347 29.786 29.700 -0.434 0.000 0.914 733 E HN 0.463 nan 8.360 nan 0.000 0.498 734 I N 0.000 120.569 120.570 -0.002 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.361 61.300 0.102 0.000 1.566 734 I CB 0.000 38.078 38.000 0.131 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494