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_G DATA FIRST_RESID 175 DATA SEQUENCE VPDRDNDGIP DSLEVEGYTV DVKNKRTFLS PWISNIHEKK GLTKYKSSPE DATA SEQUENCE KWSTASDPYS DFEKVTGRID KNVSPEARHP LVAAYPIVHV DMENIILSKN DATA SEQUENCE XXXXXXXXXX XXRTISKNTS TSRTHTSEXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSNSSTVAI DHSLXXXXXX TWAETMGLNT ADTARLNANI RYVNTGTAPI DATA SEQUENCE YNVLPTTSLV LGKNQTLATI KAKENQLSQI LAPNNYYPSK NLAPIALNAQ DATA SEQUENCE DDFSSTPITM NYNQFLELEK TKQLRLDTDQ VYGNIATYNF ENGRVRVDTG DATA SEQUENCE SNWSEVLPQI QETTARIIFN GKDLNLVERR IAAVNPSDPL ETTKPDMTLK DATA SEQUENCE EALKIAFGFN EPNGNLQYQG KDITEFDFNF DQQTSQNIKN QLAELNATNI DATA SEQUENCE YTVLDKIKLN AKMNILIRDK RFHYDRNNIA VGADESVVKE AHREVINSST DATA SEQUENCE EGLLLNIDKD IRKILSGYIV EIEDTEGLKE VINDRYDMLN ISSLRQDGKT DATA SEQUENCE FIDFKKYNDK LPLYISNPNY KVNVYAVTKE NTIINPSENG DTSTNGIKRI DATA SEQUENCE LIFSKKGYEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.089 176.094 -0.008 0.000 1.182 175 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 175 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 176 P HA 0.700 nan 4.420 nan 0.000 0.274 176 P C -0.876 176.418 177.300 -0.011 0.000 1.237 176 P CA -0.110 62.987 63.100 -0.005 0.000 0.793 176 P CB 0.595 32.296 31.700 0.001 0.000 0.977 177 D N -0.039 120.355 120.400 -0.010 0.000 3.443 177 D HA 0.041 4.681 4.640 0.000 0.000 0.243 177 D C 0.743 177.044 176.300 0.002 0.000 1.446 177 D CA -0.295 53.697 54.000 -0.013 0.000 0.880 177 D CB 0.130 40.912 40.800 -0.031 0.000 1.470 177 D HN 0.169 nan 8.370 nan 0.000 0.658 178 R N 0.186 120.693 120.500 0.011 0.000 2.073 178 R HA -0.093 4.247 4.340 0.000 0.000 0.234 178 R C 1.139 177.462 176.300 0.038 0.000 1.134 178 R CA 1.947 58.058 56.100 0.019 0.000 0.952 178 R CB -0.212 30.100 30.300 0.020 0.000 0.850 178 R HN 0.277 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 -0.144 4.496 4.640 0.000 0.000 0.216 179 D C 0.143 176.547 176.300 0.173 0.000 0.970 179 D CA 0.270 54.340 54.000 0.116 0.000 0.889 179 D CB -0.337 40.541 40.800 0.130 0.000 0.912 179 D HN 0.081 nan 8.370 nan 0.000 0.524 180 N N 0.708 119.467 118.700 0.099 0.000 2.780 180 N HA -0.158 4.582 4.740 0.000 0.000 0.247 180 N C -1.088 174.512 175.510 0.150 0.000 1.076 180 N CA 0.995 54.098 53.050 0.089 0.000 0.688 180 N CB -1.460 37.070 38.487 0.072 0.000 0.957 180 N HN 0.600 nan 8.380 nan 0.000 0.551 181 D N -1.596 118.836 120.400 0.052 0.000 2.696 181 D HA 0.407 5.047 4.640 0.000 0.000 0.269 181 D C 1.417 177.596 176.300 -0.201 0.000 1.319 181 D CA 0.363 54.329 54.000 -0.057 0.000 0.826 181 D CB -0.299 40.371 40.800 -0.217 0.000 1.086 181 D HN 0.457 nan 8.370 nan 0.000 0.481 182 G N 0.932 109.571 108.800 -0.269 0.000 2.550 182 G HA2 -0.315 3.646 3.960 0.000 0.000 0.233 182 G HA3 -0.315 3.646 3.960 0.000 0.000 0.233 182 G C 0.288 175.067 174.900 -0.202 0.000 1.170 182 G CA 0.289 45.118 45.100 -0.451 0.000 0.693 182 G HN 0.461 nan 8.290 nan 0.000 0.512 183 I N 3.497 124.015 120.570 -0.087 0.000 2.496 183 I HA 0.308 4.478 4.170 0.000 0.000 0.285 183 I C -1.867 174.183 176.117 -0.111 0.000 1.080 183 I CA -1.957 59.280 61.300 -0.105 0.000 1.404 183 I CB 1.167 39.010 38.000 -0.262 0.000 1.403 183 I HN 0.016 nan 8.210 nan 0.000 0.539 184 P HA 0.123 nan 4.420 nan 0.000 0.274 184 P C -0.172 177.100 177.300 -0.046 0.000 1.246 184 P CA -0.265 62.804 63.100 -0.051 0.000 0.795 184 P CB 0.761 32.446 31.700 -0.025 0.000 1.006 185 D N -0.024 120.366 120.400 -0.017 0.000 2.088 185 D HA -0.175 4.465 4.640 0.000 0.000 0.191 185 D C 2.006 178.315 176.300 0.015 0.000 0.992 185 D CA 2.334 56.333 54.000 -0.000 0.000 0.831 185 D CB -0.968 39.837 40.800 0.010 0.000 0.973 185 D HN 0.412 nan 8.370 nan 0.000 0.447 186 S N 0.483 116.197 115.700 0.024 0.000 2.374 186 S HA -0.168 4.302 4.470 0.000 0.000 0.227 186 S C 2.293 176.937 174.600 0.072 0.000 1.037 186 S CA 0.826 59.054 58.200 0.047 0.000 1.024 186 S CB -0.872 62.356 63.200 0.046 0.000 0.861 186 S HN 0.255 nan 8.310 nan 0.000 0.456 187 L N 1.378 122.633 121.223 0.055 0.000 2.012 187 L HA -0.164 4.176 4.340 0.000 0.000 0.210 187 L C 3.054 180.037 176.870 0.188 0.000 1.073 187 L CA 2.087 56.985 54.840 0.097 0.000 0.748 187 L CB -0.755 41.293 42.059 -0.019 0.000 0.891 187 L HN 0.482 nan 8.230 nan 0.000 0.431 188 E N -0.514 119.715 120.200 0.048 0.000 2.072 188 E HA -0.176 4.174 4.350 0.000 0.000 0.191 188 E C 2.215 178.939 176.600 0.206 0.000 0.985 188 E CA 1.296 57.799 56.400 0.172 0.000 0.801 188 E CB -0.036 29.686 29.700 0.036 0.000 0.750 188 E HN 0.318 nan 8.360 nan 0.000 0.452 189 V N 1.706 121.693 119.914 0.123 0.000 2.358 189 V HA -0.185 3.935 4.120 0.000 0.000 0.246 189 V C 2.017 178.170 176.094 0.099 0.000 1.047 189 V CA 1.613 63.970 62.300 0.095 0.000 1.035 189 V CB -0.317 31.545 31.823 0.066 0.000 0.658 189 V HN 0.180 nan 8.190 nan 0.000 0.452 190 E N 0.072 120.343 120.200 0.119 0.000 2.216 190 E HA 0.315 4.665 4.350 0.000 0.000 0.192 190 E C 1.138 177.810 176.600 0.121 0.000 0.973 190 E CA 1.001 57.466 56.400 0.109 0.000 0.851 190 E CB 0.643 30.411 29.700 0.112 0.000 0.804 190 E HN 0.595 nan 8.360 nan 0.000 0.477 191 G N 0.920 109.832 108.800 0.186 0.000 2.634 191 G HA2 0.165 4.125 3.960 0.000 0.000 0.568 191 G HA3 0.165 4.125 3.960 0.000 0.000 0.568 191 G C -1.171 173.923 174.900 0.322 0.000 1.495 191 G CA -0.531 44.654 45.100 0.141 0.000 0.903 191 G HN 0.134 nan 8.290 nan 0.000 0.646 192 Y N -1.548 118.833 120.300 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 0.193 0.000 1.190 192 Y CA -0.838 57.377 58.100 0.192 0.000 1.063 192 Y CB 1.762 40.313 38.460 0.152 0.000 1.294 192 Y HN 1.118 nan 8.280 nan 0.000 0.466 193 T N 0.487 115.206 114.554 0.275 0.000 2.942 193 T HA 0.531 4.881 4.350 0.000 0.000 0.327 193 T C -2.120 172.702 174.700 0.203 0.000 1.360 193 T CA -0.587 61.596 62.100 0.138 0.000 1.055 193 T CB 1.349 70.235 68.868 0.028 0.000 1.261 193 T HN 0.756 nan 8.240 nan 0.000 0.485 194 V N 4.106 124.162 119.914 0.236 0.000 2.465 194 V HA 0.615 4.735 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 -0.312 62.079 62.300 0.153 0.000 0.938 194 V CB 1.446 33.323 31.823 0.091 0.000 0.986 194 V HN 0.928 nan 8.190 nan 0.000 0.467 195 D N 2.763 123.235 120.400 0.119 0.000 2.732 195 D HA 0.527 5.167 4.640 0.000 0.000 0.229 195 D C -0.810 175.587 176.300 0.163 0.000 1.152 195 D CA -0.409 53.665 54.000 0.123 0.000 0.854 195 D CB 2.457 43.339 40.800 0.136 0.000 1.590 195 D HN 0.460 nan 8.370 nan 0.000 0.468 196 V N 1.432 121.421 119.914 0.126 0.000 2.350 196 V HA 0.583 4.703 4.120 0.000 0.000 0.276 196 V C 0.703 176.902 176.094 0.174 0.000 1.028 196 V CA -0.659 61.717 62.300 0.126 0.000 0.860 196 V CB 0.981 32.841 31.823 0.061 0.000 0.990 196 V HN 0.535 nan 8.190 nan 0.000 0.453 197 K N 4.865 125.442 120.400 0.295 0.000 3.323 197 K HA 0.216 4.536 4.320 0.000 0.000 0.227 197 K C 1.730 178.430 176.600 0.167 0.000 1.136 197 K CA 0.934 57.377 56.287 0.260 0.000 1.540 197 K CB -0.428 32.316 32.500 0.406 0.000 2.096 197 K HN 0.668 nan 8.250 nan 0.000 0.579 198 N N 0.162 118.965 118.700 0.171 0.000 2.011 198 N HA -0.151 4.589 4.740 0.000 0.000 0.199 198 N C 0.027 175.585 175.510 0.079 0.000 1.047 198 N CA 1.715 54.828 53.050 0.105 0.000 0.863 198 N CB 0.104 38.652 38.487 0.101 0.000 1.056 198 N HN 0.263 nan 8.380 nan 0.000 0.427 199 K N -0.464 119.982 120.400 0.075 0.000 3.017 199 K HA 0.217 4.537 4.320 0.000 0.000 0.178 199 K C -0.921 175.683 176.600 0.007 0.000 1.103 199 K CA -0.085 56.226 56.287 0.040 0.000 1.084 199 K CB 0.888 33.406 32.500 0.029 0.000 0.711 199 K HN 0.199 nan 8.250 nan 0.000 0.416 200 R N 0.242 120.737 120.500 -0.008 0.000 2.750 200 R HA 0.377 4.717 4.340 0.000 0.000 0.281 200 R C -0.138 176.010 176.300 -0.254 0.000 0.972 200 R CA -0.710 55.292 56.100 -0.164 0.000 0.912 200 R CB 1.574 31.717 30.300 -0.261 0.000 1.187 200 R HN 0.019 nan 8.270 nan 0.000 0.464 201 T N -0.634 113.750 114.554 -0.284 0.000 2.832 201 T HA 0.475 4.825 4.350 0.000 0.000 0.296 201 T C -0.469 174.011 174.700 -0.366 0.000 0.968 201 T CA -0.279 61.704 62.100 -0.195 0.000 1.107 201 T CB 0.215 69.019 68.868 -0.107 0.000 0.916 201 T HN 0.263 nan 8.240 nan 0.000 0.517 202 F N 3.032 123.018 119.950 0.060 0.000 2.460 202 F HA 0.432 4.959 4.527 0.000 0.000 0.341 202 F C -0.128 175.725 175.800 0.088 0.000 1.130 202 F CA -1.558 56.488 58.000 0.077 0.000 0.962 202 F CB 1.810 40.855 39.000 0.075 0.000 1.171 202 F HN 0.475 nan 8.300 nan 0.000 0.436 203 L N 4.044 125.428 121.223 0.269 0.000 2.454 203 L HA 0.329 4.669 4.340 0.000 0.000 0.284 203 L C 0.130 177.144 176.870 0.240 0.000 1.139 203 L CA 0.398 55.376 54.840 0.229 0.000 0.911 203 L CB -0.298 41.887 42.059 0.211 0.000 1.262 203 L HN 0.510 nan 8.230 nan 0.000 0.453 204 S N 6.275 122.114 115.700 0.232 0.000 2.509 204 S HA 0.713 5.183 4.470 0.000 0.000 0.297 204 S C -2.600 172.148 174.600 0.247 0.000 1.118 204 S CA -1.538 56.794 58.200 0.220 0.000 1.074 204 S CB 1.227 64.567 63.200 0.234 0.000 1.038 204 S HN 0.440 nan 8.310 nan 0.000 0.498 205 P HA 0.062 nan 4.420 nan 0.000 0.271 205 P C -0.603 176.903 177.300 0.344 0.000 1.220 205 P CA -0.339 62.927 63.100 0.278 0.000 0.768 205 P CB 0.239 32.054 31.700 0.192 0.000 0.848 206 W N 6.147 127.544 121.300 0.163 0.000 2.347 206 W HA 0.059 4.719 4.660 0.000 0.000 0.333 206 W C -1.155 175.509 176.519 0.243 0.000 1.383 206 W CA 0.391 57.852 57.345 0.193 0.000 1.283 206 W CB 0.252 29.744 29.460 0.054 0.000 1.253 206 W HN 0.243 nan 8.180 nan 0.000 0.563 207 I N 6.861 127.322 120.570 -0.181 0.000 2.359 207 I HA -0.027 4.143 4.170 0.000 0.000 0.284 207 I C 1.450 177.283 176.117 -0.473 0.000 1.018 207 I CA -0.309 60.803 61.300 -0.315 0.000 1.173 207 I CB 0.800 38.542 38.000 -0.429 0.000 1.326 207 I HN 0.447 nan 8.210 nan 0.000 0.462 208 S N 5.353 120.955 115.700 -0.163 0.000 2.406 208 S HA -0.289 4.181 4.470 0.000 0.000 0.242 208 S C 1.676 176.221 174.600 -0.092 0.000 1.079 208 S CA 2.589 60.786 58.200 -0.004 0.000 1.133 208 S CB -0.258 62.987 63.200 0.075 0.000 1.005 208 S HN 0.847 nan 8.310 nan 0.000 0.443 209 N N 2.136 120.749 118.700 -0.146 0.000 2.278 209 N HA -0.011 4.729 4.740 0.000 0.000 0.181 209 N C 1.734 177.130 175.510 -0.190 0.000 1.023 209 N CA 1.438 54.412 53.050 -0.126 0.000 0.862 209 N CB -0.842 37.586 38.487 -0.098 0.000 1.003 209 N HN 0.673 nan 8.380 nan 0.000 0.431 210 I N -2.785 117.602 120.570 -0.306 0.000 3.226 210 I HA 0.184 4.354 4.170 0.000 0.000 0.277 210 I C 1.317 177.195 176.117 -0.399 0.000 1.243 210 I CA 0.468 61.569 61.300 -0.331 0.000 1.459 210 I CB -0.342 37.440 38.000 -0.363 0.000 1.093 210 I HN -0.047 nan 8.210 nan 0.000 0.453 211 H N 0.639 119.407 119.070 -0.504 0.000 2.520 211 H HA 0.088 4.644 4.556 0.000 0.000 0.279 211 H C 1.942 176.988 175.328 -0.469 0.000 0.990 211 H CA 0.733 56.368 56.048 -0.687 0.000 1.288 211 H CB 0.568 29.437 29.762 -1.489 0.000 1.446 211 H HN 0.381 nan 8.280 nan 0.000 0.538 212 E N 1.506 121.588 120.200 -0.196 0.000 2.072 212 E HA -0.138 4.212 4.350 0.000 0.000 0.191 212 E C 1.467 178.103 176.600 0.060 0.000 0.985 212 E CA 0.949 57.411 56.400 0.103 0.000 0.801 212 E CB 0.247 30.042 29.700 0.158 0.000 0.750 212 E HN 0.379 nan 8.360 nan 0.000 0.452 213 K N 0.288 120.684 120.400 -0.007 0.000 2.283 213 K HA -0.082 4.238 4.320 0.000 0.000 0.202 213 K C 1.556 178.160 176.600 0.006 0.000 1.048 213 K CA 0.851 57.136 56.287 -0.002 0.000 0.948 213 K CB 0.075 32.558 32.500 -0.028 0.000 0.742 213 K HN -0.007 nan 8.250 nan 0.000 0.458 214 K N 0.107 120.511 120.400 0.005 0.000 2.458 214 K HA 0.059 4.379 4.320 0.000 0.000 0.194 214 K C 0.611 177.236 176.600 0.042 0.000 1.024 214 K CA 0.414 56.712 56.287 0.019 0.000 1.108 214 K CB 0.552 33.063 32.500 0.019 0.000 0.846 214 K HN 0.314 nan 8.250 nan 0.000 0.518 215 G N 2.071 110.907 108.800 0.060 0.000 2.225 215 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 215 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 215 G C 0.040 174.986 174.900 0.076 0.000 1.024 215 G CA 0.109 45.248 45.100 0.066 0.000 0.784 215 G HN 0.196 nan 8.290 nan 0.000 0.507 216 L N 0.599 121.900 121.223 0.130 0.000 2.439 216 L HA 0.596 4.936 4.340 0.000 0.000 0.261 216 L C 1.332 178.289 176.870 0.145 0.000 1.153 216 L CA -0.090 54.831 54.840 0.134 0.000 0.808 216 L CB 1.156 43.304 42.059 0.148 0.000 1.126 216 L HN 0.349 nan 8.230 nan 0.000 0.460 217 T N -1.159 113.298 114.554 -0.162 0.000 2.799 217 T HA 0.244 4.594 4.350 0.000 0.000 0.286 217 T C -0.310 173.817 174.700 -0.954 0.000 0.973 217 T CA -0.941 60.861 62.100 -0.496 0.000 1.035 217 T CB 1.290 69.832 68.868 -0.543 0.000 0.932 217 T HN 0.461 nan 8.240 nan 0.000 0.469 218 K N 3.269 122.945 120.400 -1.206 0.000 2.292 218 K HA 0.209 4.529 4.320 0.000 0.000 0.290 218 K C -1.042 175.005 176.600 -0.921 0.000 1.083 218 K CA -0.554 54.852 56.287 -1.468 0.000 0.918 218 K CB 0.111 31.515 32.500 -1.827 0.000 1.089 218 K HN 0.588 nan 8.250 nan 0.000 0.473 219 Y N 2.807 122.632 120.300 -0.790 0.000 2.301 219 Y HA 0.326 4.876 4.550 0.000 0.000 0.325 219 Y C 0.397 175.845 175.900 -0.754 0.000 1.203 219 Y CA -0.332 57.214 58.100 -0.924 0.000 1.255 219 Y CB 1.130 38.769 38.460 -1.367 0.000 1.232 219 Y HN 0.362 nan 8.280 nan 0.000 0.501 220 K N 0.852 121.128 120.400 -0.207 0.000 2.512 220 K HA 0.782 5.102 4.320 0.000 0.000 0.263 220 K C -1.050 175.638 176.600 0.146 0.000 0.966 220 K CA -0.818 55.490 56.287 0.034 0.000 0.851 220 K CB 2.627 35.139 32.500 0.019 0.000 1.395 220 K HN 0.795 nan 8.250 nan 0.000 0.440 221 S N -1.035 114.785 115.700 0.200 0.000 2.694 221 S HA 0.277 4.747 4.470 0.000 0.000 0.273 221 S C -1.329 173.336 174.600 0.108 0.000 1.180 221 S CA -0.886 57.404 58.200 0.151 0.000 0.864 221 S CB 1.277 64.576 63.200 0.165 0.000 1.198 221 S HN 0.377 nan 8.310 nan 0.000 0.499 222 S N 2.137 117.885 115.700 0.081 0.000 2.438 222 S HA 0.511 4.981 4.470 0.000 0.000 0.293 222 S C -1.799 172.832 174.600 0.051 0.000 1.141 222 S CA -1.980 56.258 58.200 0.063 0.000 1.080 222 S CB 0.819 64.054 63.200 0.059 0.000 0.978 222 S HN 0.529 nan 8.310 nan 0.000 0.479 223 P HA 0.002 nan 4.420 nan 0.000 0.234 223 P C 0.063 177.385 177.300 0.036 0.000 1.167 223 P CA 0.805 63.923 63.100 0.029 0.000 0.763 223 P CB 0.098 31.814 31.700 0.027 0.000 0.835 224 E N -0.494 119.733 120.200 0.046 0.000 2.693 224 E HA 0.184 4.534 4.350 0.000 0.000 0.214 224 E C 0.001 176.645 176.600 0.073 0.000 0.990 224 E CA -0.113 56.318 56.400 0.052 0.000 1.047 224 E CB 0.538 30.262 29.700 0.040 0.000 1.039 224 E HN 0.251 nan 8.360 nan 0.000 0.475 225 K N 0.379 120.831 120.400 0.087 0.000 2.579 225 K HA 0.111 4.431 4.320 0.000 0.000 0.250 225 K C -0.605 176.091 176.600 0.160 0.000 0.952 225 K CA -0.546 55.814 56.287 0.121 0.000 0.857 225 K CB 1.363 33.920 32.500 0.096 0.000 1.123 225 K HN 0.037 nan 8.250 nan 0.000 0.433 226 W N 2.869 124.181 121.300 0.020 0.000 2.342 226 W HA -0.117 4.543 4.660 -0.000 0.000 0.297 226 W C 0.589 177.139 176.519 0.051 0.000 1.213 226 W CA 1.341 58.702 57.345 0.027 0.000 1.251 226 W CB 0.472 29.940 29.460 0.012 0.000 1.136 226 W HN 0.355 nan 8.180 nan 0.000 0.526 227 S N -0.491 115.353 115.700 0.241 0.000 2.664 227 S HA 0.226 4.696 4.470 0.000 0.000 0.262 227 S C 0.702 175.369 174.600 0.110 0.000 1.229 227 S CA -0.190 58.078 58.200 0.113 0.000 1.151 227 S CB 0.795 64.130 63.200 0.225 0.000 1.054 227 S HN 0.042 nan 8.310 nan 0.000 0.483 228 T N 3.437 118.033 114.554 0.071 0.000 2.737 228 T HA -0.135 4.215 4.350 0.000 0.000 0.269 228 T C 1.914 176.662 174.700 0.080 0.000 1.040 228 T CA 1.773 63.918 62.100 0.075 0.000 1.142 228 T CB -0.209 68.703 68.868 0.073 0.000 0.861 228 T HN 0.730 nan 8.240 nan 0.000 0.456 229 A N 0.075 122.950 122.820 0.092 0.000 2.208 229 A HA 0.339 4.659 4.320 0.000 0.000 0.209 229 A C 1.760 179.404 177.584 0.101 0.000 1.161 229 A CA 1.069 53.165 52.037 0.098 0.000 0.782 229 A CB -0.276 18.798 19.000 0.124 0.000 0.816 229 A HN 0.331 nan 8.150 nan 0.000 0.477 230 S N -0.963 114.804 115.700 0.110 0.000 2.596 230 S HA -0.201 4.269 4.470 0.000 0.000 0.260 230 S C 0.314 174.986 174.600 0.120 0.000 1.282 230 S CA 1.108 59.371 58.200 0.105 0.000 1.357 230 S CB -1.875 61.366 63.200 0.068 0.000 1.674 230 S HN 1.027 nan 8.310 nan 0.000 0.641 231 D N 1.558 122.054 120.400 0.160 0.000 2.346 231 D HA 0.352 4.992 4.640 0.000 0.000 0.249 231 D C -1.834 174.514 176.300 0.079 0.000 1.308 231 D CA -1.107 53.003 54.000 0.184 0.000 0.987 231 D CB -0.062 40.947 40.800 0.348 0.000 1.114 231 D HN 0.183 nan 8.370 nan 0.000 0.529 232 P HA 0.148 nan 4.420 nan 0.000 0.261 232 P C -1.011 176.140 177.300 -0.248 0.000 1.352 232 P CA -0.043 62.871 63.100 -0.310 0.000 0.891 232 P CB -0.214 31.042 31.700 -0.739 0.000 1.383 233 Y N -0.041 120.362 120.300 0.173 0.000 2.335 233 Y HA 0.374 4.924 4.550 0.000 0.000 0.338 233 Y C 1.217 176.958 175.900 -0.265 0.000 0.977 233 Y CA -1.218 56.904 58.100 0.037 0.000 1.114 233 Y CB 1.125 39.599 38.460 0.024 0.000 1.182 233 Y HN -0.194 nan 8.280 nan 0.000 0.463 234 S N 0.901 116.181 115.700 -0.699 0.000 2.568 234 S HA -0.013 4.457 4.470 0.000 0.000 0.282 234 S C 0.656 174.976 174.600 -0.467 0.000 1.338 234 S CA -0.512 56.947 58.200 -1.236 0.000 1.045 234 S CB 0.750 62.835 63.200 -1.859 0.000 0.873 234 S HN 0.700 nan 8.310 nan 0.000 0.516 235 D N 1.254 121.431 120.400 -0.371 0.000 2.158 235 D HA -0.133 4.507 4.640 0.000 0.000 0.197 235 D C 1.230 177.443 176.300 -0.145 0.000 0.995 235 D CA 1.481 55.376 54.000 -0.174 0.000 0.846 235 D CB -0.406 40.334 40.800 -0.099 0.000 0.941 235 D HN 0.694 nan 8.370 nan 0.000 0.456 236 F N 1.426 121.208 119.950 -0.281 0.000 2.128 236 F HA -0.077 4.450 4.527 0.000 0.000 0.295 236 F C 2.216 177.929 175.800 -0.145 0.000 1.100 236 F CA 1.241 59.130 58.000 -0.185 0.000 1.260 236 F CB -0.026 38.882 39.000 -0.154 0.000 1.009 236 F HN -0.144 nan 8.300 nan 0.000 0.476 237 E N 0.415 120.628 120.200 0.022 0.000 2.070 237 E HA -0.272 4.078 4.350 0.000 0.000 0.197 237 E C 2.153 178.603 176.600 -0.250 0.000 1.004 237 E CA 1.790 58.141 56.400 -0.082 0.000 0.805 237 E CB -0.151 29.556 29.700 0.011 0.000 0.744 237 E HN 0.433 nan 8.360 nan 0.000 0.451 238 K N 0.157 120.425 120.400 -0.221 0.000 1.991 238 K HA -0.177 4.143 4.320 0.000 0.000 0.212 238 K C 2.344 178.757 176.600 -0.313 0.000 1.049 238 K CA 1.950 58.092 56.287 -0.243 0.000 0.932 238 K CB -0.308 32.075 32.500 -0.195 0.000 0.717 238 K HN 0.160 nan 8.250 nan 0.000 0.441 239 V N -2.019 117.651 119.914 -0.406 0.000 2.871 239 V HA -0.095 4.025 4.120 0.000 0.000 0.256 239 V C 1.993 177.890 176.094 -0.328 0.000 1.082 239 V CA 2.034 64.060 62.300 -0.456 0.000 1.105 239 V CB -0.368 31.067 31.823 -0.646 0.000 0.713 239 V HN 0.288 nan 8.190 nan 0.000 0.473 240 T N -0.329 113.943 114.554 -0.469 0.000 3.067 240 T HA 0.296 4.646 4.350 0.000 0.000 0.257 240 T C 1.560 176.072 174.700 -0.313 0.000 1.105 240 T CA 1.465 63.285 62.100 -0.466 0.000 1.104 240 T CB -0.488 67.865 68.868 -0.859 0.000 0.925 240 T HN 1.410 nan 8.240 nan 0.000 0.498 241 G N 1.645 110.263 108.800 -0.304 0.000 2.176 241 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 241 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 241 G C 0.272 174.964 174.900 -0.345 0.000 0.979 241 G CA -0.010 44.939 45.100 -0.251 0.000 0.641 241 G HN 0.563 nan 8.290 nan 0.000 0.530 242 R N 0.225 120.428 120.500 -0.495 0.000 3.266 242 R HA 0.665 5.005 4.340 0.000 0.000 0.224 242 R C 0.082 175.751 176.300 -1.051 0.000 1.525 242 R CA 0.239 55.747 56.100 -0.985 0.000 1.364 242 R CB 0.098 29.834 30.300 -0.941 0.000 1.276 242 R HN 0.517 nan 8.270 nan 0.000 0.660 243 I N -0.139 120.035 120.570 -0.661 0.000 2.897 243 I HA 0.054 4.224 4.170 0.000 0.000 0.299 243 I C -1.330 174.758 176.117 -0.049 0.000 1.527 243 I CA -0.967 60.178 61.300 -0.259 0.000 0.979 243 I CB 2.436 40.276 38.000 -0.266 0.000 1.360 243 I HN 0.251 nan 8.210 nan 0.000 0.495 244 D N 5.426 125.863 120.400 0.061 0.000 2.455 244 D HA -0.048 4.592 4.640 0.000 0.000 0.265 244 D C 0.779 177.086 176.300 0.012 0.000 1.284 244 D CA 0.428 54.488 54.000 0.101 0.000 0.944 244 D CB 0.846 41.763 40.800 0.196 0.000 1.121 244 D HN 0.280 nan 8.370 nan 0.000 0.525 245 K N 3.142 123.561 120.400 0.031 0.000 2.520 245 K HA -0.105 4.215 4.320 0.000 0.000 0.197 245 K C 0.815 177.413 176.600 -0.004 0.000 1.043 245 K CA 0.305 56.590 56.287 -0.003 0.000 0.944 245 K CB -0.039 32.470 32.500 0.015 0.000 0.770 245 K HN 0.446 nan 8.250 nan 0.000 0.480 246 N N 0.354 119.071 118.700 0.028 0.000 2.467 246 N HA -0.037 4.703 4.740 0.000 0.000 0.184 246 N C -0.137 175.363 175.510 -0.016 0.000 1.106 246 N CA 0.086 53.147 53.050 0.019 0.000 0.892 246 N CB 0.323 38.845 38.487 0.058 0.000 0.969 246 N HN -0.123 nan 8.380 nan 0.000 0.454 247 V N 1.468 121.344 119.914 -0.064 0.000 2.572 247 V HA 0.029 4.149 4.120 0.000 0.000 0.291 247 V C 0.774 176.809 176.094 -0.098 0.000 1.039 247 V CA -0.274 61.954 62.300 -0.120 0.000 1.055 247 V CB 1.098 32.733 31.823 -0.314 0.000 0.969 247 V HN 0.100 nan 8.190 nan 0.000 0.482 248 S N 6.950 122.600 115.700 -0.082 0.000 2.558 248 S HA 0.048 4.518 4.470 0.000 0.000 0.287 248 S C -1.290 173.272 174.600 -0.063 0.000 1.321 248 S CA -0.524 57.635 58.200 -0.069 0.000 1.048 248 S CB 0.819 63.973 63.200 -0.077 0.000 0.844 248 S HN 0.677 nan 8.310 nan 0.000 0.512 249 P HA -0.183 nan 4.420 nan 0.000 0.214 249 P C 1.569 178.861 177.300 -0.014 0.000 1.163 249 P CA 1.031 64.115 63.100 -0.027 0.000 0.889 249 P CB -0.011 31.682 31.700 -0.011 0.000 0.790 250 E N 0.086 120.274 120.200 -0.020 0.000 2.338 250 E HA -0.105 4.245 4.350 0.000 0.000 0.197 250 E C 1.452 178.040 176.600 -0.020 0.000 1.007 250 E CA 1.378 57.766 56.400 -0.020 0.000 0.849 250 E CB -0.910 28.749 29.700 -0.067 0.000 0.774 250 E HN 0.171 nan 8.360 nan 0.000 0.506 251 A N 0.978 123.779 122.820 -0.032 0.000 2.251 251 A HA 0.157 4.477 4.320 0.000 0.000 0.209 251 A C 1.811 179.376 177.584 -0.031 0.000 1.187 251 A CA -0.084 51.943 52.037 -0.017 0.000 0.823 251 A CB -0.112 18.877 19.000 -0.019 0.000 0.846 251 A HN -0.063 nan 8.150 nan 0.000 0.486 252 R N 0.025 120.503 120.500 -0.037 0.000 2.235 252 R HA 0.012 4.352 4.340 0.000 0.000 0.213 252 R C 0.602 176.850 176.300 -0.086 0.000 1.059 252 R CA 0.385 56.437 56.100 -0.080 0.000 0.997 252 R CB -0.624 29.637 30.300 -0.065 0.000 0.884 252 R HN 0.638 nan 8.270 nan 0.000 0.462 253 H N 0.683 119.690 119.070 -0.106 0.000 2.580 253 H HA 0.152 4.708 4.556 0.000 0.000 0.322 253 H C -1.890 173.366 175.328 -0.121 0.000 1.082 253 H CA -2.551 53.429 56.048 -0.114 0.000 1.383 253 H CB 1.677 31.450 29.762 0.019 0.000 1.450 253 H HN -0.147 nan 8.280 nan 0.000 0.505 254 P HA -0.069 nan 4.420 nan 0.000 0.225 254 P C 1.064 178.486 177.300 0.204 0.000 1.148 254 P CA 0.986 64.132 63.100 0.077 0.000 0.779 254 P CB 0.264 31.948 31.700 -0.026 0.000 0.780 255 L N -2.168 119.296 121.223 0.402 0.000 2.640 255 L HA 0.149 4.489 4.340 0.000 0.000 0.230 255 L C 0.188 177.027 176.870 -0.052 0.000 1.123 255 L CA -0.083 54.819 54.840 0.102 0.000 0.900 255 L CB 0.383 42.484 42.059 0.069 0.000 1.146 255 L HN -0.263 nan 8.230 nan 0.000 0.484 256 V N 0.983 120.878 119.914 -0.032 0.000 2.350 256 V HA 0.465 4.585 4.120 0.000 0.000 0.285 256 V C 0.554 176.686 176.094 0.064 0.000 1.014 256 V CA -0.868 61.404 62.300 -0.048 0.000 0.831 256 V CB 1.437 33.189 31.823 -0.118 0.000 1.000 256 V HN 0.210 nan 8.190 nan 0.000 0.433 257 A N 4.371 127.266 122.820 0.125 0.000 2.520 257 A HA 0.615 4.935 4.320 0.000 0.000 0.245 257 A C 0.634 178.420 177.584 0.335 0.000 1.072 257 A CA 0.405 52.594 52.037 0.254 0.000 0.761 257 A CB 0.263 19.433 19.000 0.283 0.000 1.004 257 A HN 1.370 nan 8.150 nan 0.000 0.499 258 A N 3.094 126.154 122.820 0.399 0.000 2.280 258 A HA 0.686 5.006 4.320 0.000 0.000 0.320 258 A C -0.473 177.487 177.584 0.626 0.000 1.366 258 A CA -0.422 51.850 52.037 0.392 0.000 0.938 258 A CB -0.232 18.988 19.000 0.366 0.000 1.157 258 A HN 1.625 nan 8.150 nan 0.000 0.536 259 Y N 0.613 121.014 120.300 0.167 0.000 2.656 259 Y HA 0.797 5.347 4.550 -0.000 0.000 0.334 259 Y C -3.460 172.246 175.900 -0.323 0.000 1.179 259 Y CA -2.897 55.147 58.100 -0.093 0.000 1.050 259 Y CB 1.019 39.525 38.460 0.076 0.000 1.308 259 Y HN 0.340 nan 8.280 nan 0.000 0.456 260 P HA 0.487 nan 4.420 nan 0.000 0.281 260 P C -0.906 176.154 177.300 -0.401 0.000 1.249 260 P CA -0.247 62.447 63.100 -0.677 0.000 0.810 260 P CB 1.440 32.445 31.700 -1.158 0.000 1.008 261 I N 1.641 122.003 120.570 -0.347 0.000 2.583 261 I HA 0.209 4.379 4.170 0.000 0.000 0.276 261 I C -0.867 175.228 176.117 -0.038 0.000 1.089 261 I CA -0.741 60.505 61.300 -0.091 0.000 1.103 261 I CB 1.544 39.492 38.000 -0.088 0.000 1.209 261 I HN -0.081 nan 8.210 nan 0.000 0.484 262 V N 5.706 125.649 119.914 0.048 0.000 2.370 262 V HA 0.394 4.514 4.120 0.000 0.000 0.279 262 V C -0.251 176.010 176.094 0.278 0.000 1.029 262 V CA -0.352 62.018 62.300 0.116 0.000 0.870 262 V CB 1.270 33.145 31.823 0.087 0.000 0.984 262 V HN 0.786 nan 8.190 nan 0.000 0.451 263 H N 2.277 121.398 119.070 0.085 0.000 2.894 263 H HA 0.864 5.420 4.556 -0.000 0.000 0.368 263 H C -1.366 173.988 175.328 0.043 0.000 1.181 263 H CA -1.231 54.863 56.048 0.077 0.000 1.146 263 H CB 1.899 31.683 29.762 0.037 0.000 1.839 263 H HN 0.289 nan 8.280 nan 0.000 0.557 264 V N 1.484 121.310 119.914 -0.147 0.000 2.427 264 V HA 0.201 4.321 4.120 0.000 0.000 0.286 264 V C -0.517 175.429 176.094 -0.247 0.000 1.034 264 V CA -0.459 61.656 62.300 -0.308 0.000 0.893 264 V CB 1.140 32.793 31.823 -0.284 0.000 0.982 264 V HN 0.913 nan 8.190 nan 0.000 0.452 265 D N 4.479 124.723 120.400 -0.259 0.000 2.408 265 D HA 0.422 5.062 4.640 0.000 0.000 0.243 265 D C -0.455 175.807 176.300 -0.062 0.000 1.075 265 D CA -0.459 53.481 54.000 -0.100 0.000 0.832 265 D CB 1.560 42.341 40.800 -0.031 0.000 1.162 265 D HN 0.538 nan 8.370 nan 0.000 0.515 266 M N 4.008 123.590 119.600 -0.031 0.000 2.113 266 M HA 0.287 4.767 4.480 0.000 0.000 0.352 266 M C 0.178 176.471 176.300 -0.011 0.000 1.170 266 M CA -0.183 55.098 55.300 -0.031 0.000 1.053 266 M CB 1.185 33.770 32.600 -0.025 0.000 1.601 266 M HN 0.464 nan 8.290 nan 0.000 0.459 267 E N 2.589 122.777 120.200 -0.021 0.000 2.102 267 E HA -0.007 4.343 4.350 0.000 0.000 0.190 267 E C -0.502 176.089 176.600 -0.014 0.000 0.971 267 E CA 0.640 57.029 56.400 -0.018 0.000 0.821 267 E CB 0.335 30.014 29.700 -0.034 0.000 0.777 267 E HN 0.818 nan 8.360 nan 0.000 0.460 268 N N -0.037 118.651 118.700 -0.019 0.000 2.935 268 N HA 0.231 4.971 4.740 0.000 0.000 0.248 268 N C -1.061 174.433 175.510 -0.027 0.000 1.276 268 N CA -0.741 52.299 53.050 -0.018 0.000 0.906 268 N CB 0.738 39.214 38.487 -0.019 0.000 1.564 268 N HN 0.062 nan 8.380 nan 0.000 0.500 269 I N -2.374 118.176 120.570 -0.033 0.000 3.206 269 I HA 0.780 4.950 4.170 0.000 0.000 0.313 269 I C -1.132 174.943 176.117 -0.070 0.000 1.103 269 I CA -1.216 60.054 61.300 -0.050 0.000 0.985 269 I CB 2.354 40.320 38.000 -0.057 0.000 1.240 269 I HN 0.598 nan 8.210 nan 0.000 0.464 270 I N 2.392 122.914 120.570 -0.079 0.000 2.827 270 I HA 0.533 4.703 4.170 0.000 0.000 0.298 270 I C -1.824 174.235 176.117 -0.096 0.000 1.235 270 I CA -0.761 60.483 61.300 -0.094 0.000 1.021 270 I CB 2.388 40.350 38.000 -0.064 0.000 1.259 270 I HN 0.594 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 0.752 5.092 4.340 0.000 0.000 0.266 271 L C -0.595 176.243 176.870 -0.053 0.000 1.002 271 L CA -0.336 54.461 54.840 -0.071 0.000 0.818 271 L CB 2.145 44.163 42.059 -0.070 0.000 1.325 271 L HN 0.777 nan 8.230 nan 0.000 0.418 272 S N 0.198 115.879 115.700 -0.031 0.000 2.683 272 S HA 0.541 5.011 4.470 0.000 0.000 0.269 272 S C -1.650 172.916 174.600 -0.057 0.000 1.165 272 S CA -1.182 56.988 58.200 -0.050 0.000 0.840 272 S CB 1.904 65.081 63.200 -0.039 0.000 1.169 272 S HN 0.609 nan 8.310 nan 0.000 0.490 273 K N 0.356 120.722 120.400 -0.058 0.000 2.207 273 K HA 0.612 4.932 4.320 0.000 0.000 0.255 273 K C -0.607 175.976 176.600 -0.028 0.000 0.941 273 K CA -0.875 55.381 56.287 -0.052 0.000 0.825 273 K CB 0.621 33.083 32.500 -0.065 0.000 1.119 273 K HN 0.406 nan 8.250 nan 0.000 0.430 288 T N -1.112 113.427 114.554 -0.025 0.000 2.928 288 T HA 0.556 4.906 4.350 0.000 0.000 0.296 288 T C -0.088 174.577 174.700 -0.058 0.000 1.000 288 T CA -0.705 61.368 62.100 -0.046 0.000 0.989 288 T CB 1.487 70.330 68.868 -0.042 0.000 1.005 288 T HN 0.250 nan 8.240 nan 0.000 0.442 289 I N 3.023 123.526 120.570 -0.112 0.000 2.322 289 I HA 0.368 4.538 4.170 0.000 0.000 0.292 289 I C 0.623 176.640 176.117 -0.166 0.000 1.060 289 I CA -0.347 60.855 61.300 -0.163 0.000 1.309 289 I CB 1.145 38.900 38.000 -0.407 0.000 1.415 289 I HN 0.682 nan 8.210 nan 0.000 0.492 290 S N 7.020 122.670 115.700 -0.082 0.000 2.532 290 S HA 0.407 4.877 4.470 0.000 0.000 0.318 290 S C -0.346 174.238 174.600 -0.027 0.000 1.083 290 S CA -0.739 57.423 58.200 -0.063 0.000 1.131 290 S CB -0.027 63.150 63.200 -0.039 0.000 0.973 290 S HN 0.340 nan 8.310 nan 0.000 0.468 291 K N 2.972 123.354 120.400 -0.029 0.000 2.221 291 K HA 0.503 4.823 4.320 0.000 0.000 0.243 291 K C -0.441 176.170 176.600 0.018 0.000 0.968 291 K CA -0.935 55.370 56.287 0.031 0.000 0.846 291 K CB 0.964 33.536 32.500 0.121 0.000 1.141 291 K HN 0.508 nan 8.250 nan 0.000 0.434 292 N N 0.509 119.225 118.700 0.027 0.000 2.515 292 N HA 0.314 5.054 4.740 0.000 0.000 0.279 292 N C -0.532 174.996 175.510 0.030 0.000 1.164 292 N CA -0.007 53.053 53.050 0.016 0.000 0.982 292 N CB 0.995 39.487 38.487 0.008 0.000 1.170 292 N HN 0.563 nan 8.380 nan 0.000 0.474 293 T N -2.632 111.935 114.554 0.021 0.000 2.916 293 T HA 0.732 5.082 4.350 0.000 0.000 0.292 293 T C -0.583 174.134 174.700 0.028 0.000 1.055 293 T CA -0.815 61.303 62.100 0.031 0.000 1.009 293 T CB 1.166 70.049 68.868 0.025 0.000 1.118 293 T HN 0.171 nan 8.240 nan 0.000 0.497 294 S N 0.953 116.675 115.700 0.037 0.000 2.532 294 S HA 0.734 5.204 4.470 0.000 0.000 0.299 294 S C -0.594 174.035 174.600 0.049 0.000 1.105 294 S CA -0.785 57.440 58.200 0.041 0.000 1.018 294 S CB 1.788 65.011 63.200 0.039 0.000 1.021 294 S HN 0.902 nan 8.310 nan 0.000 0.483 295 T N 2.137 116.728 114.554 0.061 0.000 2.885 295 T HA 0.688 5.038 4.350 0.000 0.000 0.285 295 T C -0.566 174.192 174.700 0.096 0.000 1.019 295 T CA -0.674 61.472 62.100 0.077 0.000 1.010 295 T CB 1.575 70.492 68.868 0.082 0.000 1.022 295 T HN 0.423 nan 8.240 nan 0.000 0.466 296 S N 1.272 117.024 115.700 0.086 0.000 2.557 296 S HA 0.458 4.928 4.470 0.000 0.000 0.291 296 S C -0.377 174.244 174.600 0.035 0.000 1.116 296 S CA -0.846 57.392 58.200 0.063 0.000 0.992 296 S CB 1.811 65.031 63.200 0.033 0.000 1.028 296 S HN 0.578 nan 8.310 nan 0.000 0.484 297 R N 2.144 122.600 120.500 -0.073 0.000 2.489 297 R HA 0.266 4.606 4.340 0.000 0.000 0.287 297 R C 0.269 176.517 176.300 -0.087 0.000 1.053 297 R CA 0.262 56.231 56.100 -0.218 0.000 1.036 297 R CB 0.230 30.132 30.300 -0.662 0.000 0.966 297 R HN 0.784 nan 8.270 nan 0.000 0.432 298 T N 0.809 115.349 114.554 -0.024 0.000 2.948 298 T HA 0.367 4.717 4.350 0.000 0.000 0.285 298 T C -0.767 173.982 174.700 0.081 0.000 1.019 298 T CA -0.776 61.339 62.100 0.025 0.000 1.013 298 T CB 1.675 70.560 68.868 0.028 0.000 1.117 298 T HN 0.812 nan 8.240 nan 0.000 0.533 299 H N -0.296 118.758 119.070 -0.026 0.000 3.128 299 H HA 0.522 5.078 4.556 0.000 0.000 0.336 299 H C -0.471 174.848 175.328 -0.015 0.000 1.026 299 H CA -0.218 55.819 56.048 -0.019 0.000 1.376 299 H CB 1.496 31.242 29.762 -0.027 0.000 1.882 299 H HN 1.111 nan 8.280 nan 0.000 0.479 300 T N 0.635 114.930 114.554 -0.432 0.000 2.762 300 T HA 0.273 4.623 4.350 0.000 0.000 0.272 300 T C 0.767 175.217 174.700 -0.417 0.000 0.982 300 T CA -0.271 61.655 62.100 -0.289 0.000 1.013 300 T CB 0.810 69.597 68.868 -0.134 0.000 1.309 300 T HN 0.635 nan 8.240 nan 0.000 0.572 301 S N -0.074 115.518 115.700 -0.180 0.000 2.954 301 S HA 0.081 4.551 4.470 0.000 0.000 0.234 301 S C 0.702 175.241 174.600 -0.100 0.000 0.978 301 S CA -0.312 57.822 58.200 -0.110 0.000 1.045 301 S CB -1.488 61.692 63.200 -0.033 0.000 0.807 301 S HN 0.897 nan 8.310 nan 0.000 0.508 328 N N 1.654 120.419 118.700 0.108 0.000 2.529 328 N HA 0.675 5.415 4.740 0.000 0.000 0.278 328 N C -0.537 175.041 175.510 0.112 0.000 1.146 328 N CA -0.235 52.889 53.050 0.123 0.000 0.980 328 N CB 1.640 40.231 38.487 0.175 0.000 1.124 328 N HN 0.763 nan 8.380 nan 0.000 0.458 329 S N -0.263 115.492 115.700 0.092 0.000 2.556 329 S HA 0.697 5.167 4.470 0.000 0.000 0.271 329 S C -0.846 173.802 174.600 0.080 0.000 1.135 329 S CA -0.648 57.603 58.200 0.084 0.000 0.858 329 S CB 0.691 63.923 63.200 0.053 0.000 1.114 329 S HN 0.630 nan 8.310 nan 0.000 0.468 330 S N 1.713 117.472 115.700 0.100 0.000 2.811 330 S HA 0.895 5.365 4.470 0.000 0.000 0.311 330 S C -1.072 173.570 174.600 0.070 0.000 1.152 330 S CA -0.670 57.594 58.200 0.105 0.000 0.864 330 S CB 1.651 64.980 63.200 0.215 0.000 1.226 330 S HN 0.710 nan 8.310 nan 0.000 0.541 331 T N 1.166 115.760 114.554 0.066 0.000 3.237 331 T HA 0.537 4.887 4.350 0.000 0.000 0.319 331 T C -0.543 174.186 174.700 0.049 0.000 1.037 331 T CA -0.571 61.558 62.100 0.048 0.000 1.048 331 T CB 1.144 70.034 68.868 0.038 0.000 1.081 331 T HN 1.209 nan 8.240 nan 0.000 0.455 332 V N 1.028 120.966 119.914 0.041 0.000 2.716 332 V HA 1.021 5.141 4.120 0.000 0.000 0.304 332 V C -0.145 175.974 176.094 0.042 0.000 1.053 332 V CA -0.927 61.398 62.300 0.040 0.000 0.984 332 V CB 1.294 33.135 31.823 0.031 0.000 1.021 332 V HN 1.065 nan 8.190 nan 0.000 0.467 333 A N 4.902 127.751 122.820 0.048 0.000 2.335 333 A HA 0.814 5.134 4.320 0.000 0.000 0.304 333 A C -0.532 177.098 177.584 0.076 0.000 1.118 333 A CA -0.749 51.323 52.037 0.058 0.000 0.757 333 A CB 0.748 19.781 19.000 0.054 0.000 1.188 333 A HN 0.901 nan 8.150 nan 0.000 0.460 334 I N 1.654 122.288 120.570 0.107 0.000 2.428 334 I HA 0.137 4.307 4.170 0.000 0.000 0.289 334 I C 0.213 176.432 176.117 0.170 0.000 1.019 334 I CA -0.576 60.816 61.300 0.152 0.000 1.351 334 I CB 0.900 39.052 38.000 0.252 0.000 1.412 334 I HN 0.595 nan 8.210 nan 0.000 0.513 335 D N 5.055 125.539 120.400 0.141 0.000 2.488 335 D HA -0.090 4.550 4.640 0.000 0.000 0.238 335 D C 1.110 177.485 176.300 0.126 0.000 1.138 335 D CA 0.365 54.412 54.000 0.079 0.000 0.873 335 D CB 0.621 41.439 40.800 0.030 0.000 1.183 335 D HN 0.615 nan 8.370 nan 0.000 0.458 336 H N 0.695 119.785 119.070 0.033 0.000 2.648 336 H HA 0.200 4.756 4.556 0.000 0.000 0.265 336 H C -0.051 175.232 175.328 -0.075 0.000 0.961 336 H CA -0.484 55.546 56.048 -0.030 0.000 1.185 336 H CB 0.162 29.897 29.762 -0.044 0.000 1.449 336 H HN 0.041 nan 8.280 nan 0.000 0.523 337 S N 1.765 117.188 115.700 -0.462 0.000 2.565 337 S HA 0.268 4.738 4.470 0.000 0.000 0.276 337 S C 0.759 175.305 174.600 -0.089 0.000 1.326 337 S CA -0.693 57.306 58.200 -0.334 0.000 1.045 337 S CB 1.304 64.302 63.200 -0.337 0.000 0.918 337 S HN 0.208 nan 8.310 nan 0.000 0.505 346 W N 2.030 123.424 121.300 0.157 0.000 2.353 346 W HA 0.041 4.701 4.660 0.000 0.000 0.319 346 W C 2.591 179.260 176.519 0.250 0.000 1.207 346 W CA 1.623 59.113 57.345 0.242 0.000 1.291 346 W CB -1.146 28.487 29.460 0.288 0.000 1.159 346 W HN 0.895 nan 8.180 nan 0.000 0.478 347 A N -0.247 122.879 122.820 0.510 0.000 2.125 347 A HA -0.154 4.166 4.320 0.000 0.000 0.219 347 A C 1.811 179.457 177.584 0.104 0.000 1.156 347 A CA 1.710 53.869 52.037 0.203 0.000 0.671 347 A CB -0.299 18.826 19.000 0.208 0.000 0.794 347 A HN 0.209 nan 8.150 nan 0.000 0.459 348 E N -1.368 118.922 120.200 0.150 0.000 2.290 348 E HA -0.004 4.346 4.350 0.000 0.000 0.197 348 E C 1.896 178.546 176.600 0.084 0.000 0.948 348 E CA 1.075 57.536 56.400 0.102 0.000 0.895 348 E CB -0.772 28.991 29.700 0.106 0.000 0.865 348 E HN 0.485 nan 8.360 nan 0.000 0.486 349 T N 1.528 116.153 114.554 0.119 0.000 2.803 349 T HA -0.081 4.269 4.350 0.000 0.000 0.269 349 T C 1.003 175.725 174.700 0.036 0.000 1.052 349 T CA 1.059 63.213 62.100 0.090 0.000 1.136 349 T CB -0.094 68.851 68.868 0.129 0.000 0.864 349 T HN 0.068 nan 8.240 nan 0.000 0.467 350 M N 0.987 120.591 119.600 0.006 0.000 2.149 350 M HA 0.455 4.935 4.480 0.000 0.000 0.342 350 M C 0.698 176.967 176.300 -0.051 0.000 1.068 350 M CA -0.654 54.614 55.300 -0.053 0.000 0.991 350 M CB 1.657 34.174 32.600 -0.139 0.000 1.596 350 M HN -0.019 nan 8.290 nan 0.000 0.439 351 G N 5.113 113.894 108.800 -0.031 0.000 2.726 351 G HA2 0.298 4.258 3.960 0.000 0.000 0.283 351 G HA3 0.298 4.258 3.960 0.000 0.000 0.283 351 G C -0.229 174.655 174.900 -0.027 0.000 0.689 351 G CA -0.254 44.837 45.100 -0.016 0.000 2.087 351 G HN 0.643 nan 8.290 nan 0.000 0.546 352 L N 2.317 123.525 121.223 -0.024 0.000 2.264 352 L HA 0.334 4.674 4.340 0.000 0.000 0.289 352 L C -0.343 176.576 176.870 0.082 0.000 1.044 352 L CA -0.935 53.903 54.840 -0.003 0.000 0.807 352 L CB 1.072 43.070 42.059 -0.101 0.000 1.192 352 L HN 0.289 nan 8.230 nan 0.000 0.425 353 N N 0.923 119.637 118.700 0.024 0.000 2.443 353 N HA 0.270 5.010 4.740 0.000 0.000 0.293 353 N C 0.919 176.309 175.510 -0.200 0.000 1.159 353 N CA -0.570 52.434 53.050 -0.077 0.000 0.904 353 N CB 1.475 39.922 38.487 -0.067 0.000 1.214 353 N HN 0.392 nan 8.380 nan 0.000 0.513 354 T N 0.523 114.813 114.554 -0.440 0.000 2.802 354 T HA -0.168 4.182 4.350 0.000 0.000 0.269 354 T C 1.092 175.675 174.700 -0.194 0.000 1.062 354 T CA 1.786 63.550 62.100 -0.560 0.000 1.133 354 T CB -0.083 68.545 68.868 -0.400 0.000 0.852 354 T HN 0.661 nan 8.240 nan 0.000 0.485 355 A N 0.732 123.490 122.820 -0.103 0.000 2.630 355 A HA 0.404 4.724 4.320 0.000 0.000 0.290 355 A C -0.208 177.375 177.584 -0.001 0.000 1.267 355 A CA -0.534 51.484 52.037 -0.033 0.000 0.950 355 A CB 0.265 19.244 19.000 -0.035 0.000 1.144 355 A HN 0.200 nan 8.150 nan 0.000 0.527 356 D N 0.275 120.688 120.400 0.022 0.000 2.487 356 D HA 0.638 5.278 4.640 0.000 0.000 0.262 356 D C 0.049 176.381 176.300 0.052 0.000 1.130 356 D CA 0.262 54.279 54.000 0.029 0.000 1.038 356 D CB 1.392 42.202 40.800 0.017 0.000 1.142 356 D HN 0.226 nan 8.370 nan 0.000 0.575 357 T N -2.423 112.146 114.554 0.026 0.000 2.971 357 T HA 0.756 5.106 4.350 0.000 0.000 0.304 357 T C -0.664 174.039 174.700 0.005 0.000 1.038 357 T CA -1.037 61.083 62.100 0.033 0.000 1.007 357 T CB 1.461 70.351 68.868 0.037 0.000 1.055 357 T HN 0.368 nan 8.240 nan 0.000 0.451 358 A N 3.115 125.945 122.820 0.017 0.000 2.304 358 A HA 0.815 5.135 4.320 0.000 0.000 0.301 358 A C 0.442 178.055 177.584 0.048 0.000 1.132 358 A CA -1.089 50.956 52.037 0.013 0.000 0.819 358 A CB 0.687 19.719 19.000 0.054 0.000 1.094 358 A HN 1.068 nan 8.150 nan 0.000 0.492 359 R N 1.664 122.180 120.500 0.027 0.000 2.532 359 R HA 0.688 5.028 4.340 0.000 0.000 0.295 359 R C -1.631 174.680 176.300 0.019 0.000 0.968 359 R CA -0.650 55.463 56.100 0.022 0.000 0.916 359 R CB 1.041 31.344 30.300 0.006 0.000 1.124 359 R HN 0.479 nan 8.270 nan 0.000 0.463 360 L N 2.728 123.959 121.223 0.015 0.000 2.309 360 L HA 0.484 4.824 4.340 0.000 0.000 0.282 360 L C -1.361 175.503 176.870 -0.009 0.000 1.036 360 L CA -0.404 54.437 54.840 0.000 0.000 0.806 360 L CB 1.398 43.459 42.059 0.004 0.000 1.220 360 L HN 0.876 nan 8.230 nan 0.000 0.429 361 N N 3.864 122.551 118.700 -0.022 0.000 2.594 361 N HA 0.715 5.455 4.740 0.000 0.000 0.280 361 N C -1.678 173.814 175.510 -0.030 0.000 1.156 361 N CA 0.002 53.038 53.050 -0.022 0.000 0.831 361 N CB 1.570 40.043 38.487 -0.023 0.000 1.379 361 N HN 0.825 nan 8.380 nan 0.000 0.536 362 A N 2.503 125.307 122.820 -0.027 0.000 2.387 362 A HA 0.760 5.080 4.320 0.000 0.000 0.303 362 A C -0.942 176.623 177.584 -0.032 0.000 1.145 362 A CA -0.694 51.325 52.037 -0.031 0.000 0.801 362 A CB 0.943 19.925 19.000 -0.031 0.000 1.342 362 A HN 0.581 nan 8.150 nan 0.000 0.440 363 N N 0.063 118.742 118.700 -0.036 0.000 2.372 363 N HA 0.641 5.381 4.740 0.000 0.000 0.285 363 N C -1.029 174.449 175.510 -0.052 0.000 1.008 363 N CA -0.213 52.812 53.050 -0.041 0.000 0.880 363 N CB 1.398 39.861 38.487 -0.040 0.000 1.239 363 N HN 0.661 nan 8.380 nan 0.000 0.484 364 I N -1.496 119.033 120.570 -0.069 0.000 2.934 364 I HA 0.738 4.908 4.170 0.000 0.000 0.306 364 I C -0.415 175.637 176.117 -0.110 0.000 1.110 364 I CA -1.003 60.233 61.300 -0.106 0.000 1.019 364 I CB 1.994 39.894 38.000 -0.167 0.000 1.227 364 I HN 0.382 nan 8.210 nan 0.000 0.434 365 R N 1.971 122.402 120.500 -0.114 0.000 2.808 365 R HA 0.600 4.940 4.340 0.000 0.000 0.272 365 R C -1.805 174.422 176.300 -0.120 0.000 0.995 365 R CA -0.909 55.165 56.100 -0.043 0.000 0.917 365 R CB 1.038 31.386 30.300 0.079 0.000 1.217 365 R HN 0.606 nan 8.270 nan 0.000 0.471 366 Y N 0.299 120.636 120.300 0.062 0.000 2.310 366 Y HA 0.412 4.962 4.550 0.000 0.000 0.326 366 Y C 0.139 175.967 175.900 -0.121 0.000 1.151 366 Y CA -0.611 57.479 58.100 -0.017 0.000 1.195 366 Y CB 1.928 40.429 38.460 0.069 0.000 1.210 366 Y HN 0.178 nan 8.280 nan 0.000 0.483 367 V N 3.149 122.959 119.914 -0.173 0.000 2.540 367 V HA 0.266 4.386 4.120 0.000 0.000 0.302 367 V C -0.635 175.379 176.094 -0.132 0.000 1.035 367 V CA -1.134 60.975 62.300 -0.319 0.000 0.873 367 V CB 1.720 33.220 31.823 -0.538 0.000 0.992 367 V HN 0.683 nan 8.190 nan 0.000 0.428 368 N N 2.763 121.368 118.700 -0.157 0.000 2.527 368 N HA 0.204 4.944 4.740 0.000 0.000 0.236 368 N C 0.724 176.154 175.510 -0.133 0.000 0.999 368 N CA -0.030 52.930 53.050 -0.151 0.000 0.935 368 N CB 1.617 39.980 38.487 -0.207 0.000 1.132 368 N HN 0.842 nan 8.380 nan 0.000 0.511 369 T N -0.230 114.272 114.554 -0.087 0.000 3.186 369 T HA 0.331 4.681 4.350 0.000 0.000 0.257 369 T C 0.933 175.543 174.700 -0.150 0.000 1.029 369 T CA -0.387 61.656 62.100 -0.095 0.000 0.916 369 T CB -0.012 68.814 68.868 -0.070 0.000 1.041 369 T HN 0.273 nan 8.240 nan 0.000 0.562 370 G N 1.287 109.951 108.800 -0.226 0.000 2.531 370 G HA2 0.435 4.395 3.960 0.000 0.000 0.253 370 G HA3 0.435 4.395 3.960 0.000 0.000 0.253 370 G C 0.760 175.478 174.900 -0.303 0.000 1.439 370 G CA 0.151 45.037 45.100 -0.357 0.000 1.056 370 G HN 0.397 nan 8.290 nan 0.000 0.555 371 T N -3.658 110.678 114.554 -0.364 0.000 3.084 371 T HA 0.632 4.982 4.350 0.000 0.000 0.270 371 T C 0.279 174.903 174.700 -0.127 0.000 1.008 371 T CA 0.626 62.599 62.100 -0.211 0.000 0.900 371 T CB 0.304 69.065 68.868 -0.179 0.000 1.084 371 T HN 1.100 nan 8.240 nan 0.000 0.538 372 A N 1.718 124.442 122.820 -0.161 0.000 2.556 372 A HA 0.871 5.191 4.320 0.000 0.000 0.294 372 A C -3.300 174.209 177.584 -0.124 0.000 1.091 372 A CA -2.033 49.996 52.037 -0.013 0.000 0.704 372 A CB 1.550 20.698 19.000 0.247 0.000 1.300 372 A HN 0.128 nan 8.150 nan 0.000 0.406 373 P HA 0.558 nan 4.420 nan 0.000 0.286 373 P C -0.586 176.688 177.300 -0.045 0.000 1.261 373 P CA -0.313 62.733 63.100 -0.091 0.000 0.821 373 P CB 0.829 32.485 31.700 -0.074 0.000 1.013 374 I N -0.670 119.755 120.570 -0.242 0.000 2.577 374 I HA 0.443 4.613 4.170 0.000 0.000 0.305 374 I C -0.254 175.782 176.117 -0.135 0.000 0.986 374 I CA -0.551 60.683 61.300 -0.109 0.000 1.189 374 I CB 1.408 39.237 38.000 -0.286 0.000 1.355 374 I HN 0.288 nan 8.210 nan 0.000 0.476 375 Y N 1.971 122.297 120.300 0.044 0.000 3.127 375 Y HA 0.076 4.626 4.550 0.000 0.000 0.196 375 Y C 2.069 177.953 175.900 -0.026 0.000 0.920 375 Y CA 0.919 59.028 58.100 0.015 0.000 1.664 375 Y CB -0.352 38.152 38.460 0.074 0.000 1.399 375 Y HN 0.675 nan 8.280 nan 0.000 0.435 376 N N 0.368 119.190 118.700 0.204 0.000 2.197 376 N HA -0.007 4.733 4.740 0.000 0.000 0.184 376 N C 0.386 175.916 175.510 0.034 0.000 1.030 376 N CA 0.761 53.870 53.050 0.098 0.000 0.851 376 N CB -0.974 37.572 38.487 0.097 0.000 1.003 376 N HN 0.081 nan 8.380 nan 0.000 0.430 377 V N 0.529 120.479 119.914 0.060 0.000 3.214 377 V HA 0.330 4.450 4.120 0.000 0.000 0.306 377 V C -0.169 175.904 176.094 -0.035 0.000 1.078 377 V CA -0.721 61.598 62.300 0.033 0.000 1.077 377 V CB 1.242 33.115 31.823 0.084 0.000 1.121 377 V HN 0.180 nan 8.190 nan 0.000 0.468 378 L N 3.102 124.289 121.223 -0.060 0.000 2.422 378 L HA 0.655 4.995 4.340 0.000 0.000 0.264 378 L C -2.657 174.179 176.870 -0.056 0.000 0.984 378 L CA -1.899 52.841 54.840 -0.167 0.000 0.819 378 L CB 2.360 44.214 42.059 -0.340 0.000 1.330 378 L HN 0.392 nan 8.230 nan 0.000 0.410 379 P HA 0.198 nan 4.420 nan 0.000 0.271 379 P C -0.822 176.556 177.300 0.129 0.000 1.218 379 P CA -0.194 62.968 63.100 0.104 0.000 0.780 379 P CB 0.358 32.194 31.700 0.227 0.000 0.901 380 T N 1.971 116.580 114.554 0.092 0.000 2.916 380 T HA 0.371 4.721 4.350 0.000 0.000 0.303 380 T C 0.194 174.968 174.700 0.123 0.000 1.025 380 T CA 0.481 62.641 62.100 0.099 0.000 1.142 380 T CB -0.141 68.763 68.868 0.059 0.000 0.947 380 T HN 0.467 nan 8.240 nan 0.000 0.544 381 T N 1.485 116.116 114.554 0.128 0.000 3.172 381 T HA 0.516 4.866 4.350 0.000 0.000 0.320 381 T C -0.993 173.754 174.700 0.077 0.000 1.085 381 T CA -0.857 61.310 62.100 0.113 0.000 1.052 381 T CB 0.812 69.769 68.868 0.148 0.000 1.107 381 T HN 0.598 nan 8.240 nan 0.000 0.458 382 S N 5.153 120.888 115.700 0.058 0.000 2.473 382 S HA 0.687 5.157 4.470 0.000 0.000 0.307 382 S C -0.291 174.328 174.600 0.033 0.000 1.094 382 S CA -0.927 57.300 58.200 0.044 0.000 1.070 382 S CB 1.317 64.542 63.200 0.041 0.000 1.019 382 S HN 0.915 nan 8.310 nan 0.000 0.480 383 L N 3.836 125.074 121.223 0.026 0.000 2.380 383 L HA 0.656 4.996 4.340 0.000 0.000 0.273 383 L C -1.286 175.596 176.870 0.021 0.000 1.138 383 L CA -0.343 54.508 54.840 0.018 0.000 0.832 383 L CB 0.813 42.879 42.059 0.012 0.000 1.124 383 L HN 0.666 nan 8.230 nan 0.000 0.454 384 V N 5.795 125.720 119.914 0.019 0.000 2.623 384 V HA 0.330 4.450 4.120 0.000 0.000 0.304 384 V C -0.544 175.559 176.094 0.015 0.000 1.054 384 V CA -0.658 61.654 62.300 0.019 0.000 0.882 384 V CB 1.864 33.699 31.823 0.020 0.000 1.002 384 V HN 0.578 nan 8.190 nan 0.000 0.424 385 L N 4.892 126.124 121.223 0.015 0.000 2.325 385 L HA 0.956 5.296 4.340 0.000 0.000 0.279 385 L C 0.758 177.634 176.870 0.011 0.000 1.054 385 L CA 1.700 56.547 54.840 0.011 0.000 0.804 385 L CB 0.956 43.021 42.059 0.010 0.000 1.200 385 L HN 1.094 nan 8.230 nan 0.000 0.436 386 G N 4.428 113.232 108.800 0.007 0.000 2.569 386 G HA2 -0.310 3.650 3.960 0.000 0.000 0.259 386 G HA3 -0.310 3.650 3.960 0.000 0.000 0.259 386 G C 0.642 175.547 174.900 0.008 0.000 1.263 386 G CA 0.398 45.502 45.100 0.007 0.000 0.928 386 G HN 0.765 nan 8.290 nan 0.000 0.572 387 K N 1.087 121.492 120.400 0.009 0.000 2.167 387 K HA -0.012 4.308 4.320 0.000 0.000 0.203 387 K C 1.609 178.216 176.600 0.011 0.000 1.052 387 K CA 1.636 57.928 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 -1.023 117.685 118.700 0.013 0.000 1.986 388 N HA -0.059 4.681 4.740 0.000 0.000 0.227 388 N C -0.514 175.006 175.510 0.018 0.000 1.387 388 N CA -0.192 52.867 53.050 0.015 0.000 0.810 388 N CB -0.049 38.446 38.487 0.014 0.000 1.140 388 N HN -0.088 nan 8.380 nan 0.000 0.504 389 Q N 1.483 121.294 119.800 0.018 0.000 2.388 389 Q HA 0.055 4.395 4.340 0.000 0.000 0.246 389 Q C -0.363 175.651 176.000 0.022 0.000 1.246 389 Q CA 0.394 56.210 55.803 0.021 0.000 0.895 389 Q CB -0.015 28.736 28.738 0.022 0.000 1.510 389 Q HN 0.236 nan 8.270 nan 0.000 0.503 390 T N 2.647 117.215 114.554 0.023 0.000 2.723 390 T HA 0.275 4.625 4.350 0.000 0.000 0.297 390 T C 1.032 175.749 174.700 0.027 0.000 0.925 390 T CA -0.482 61.633 62.100 0.025 0.000 1.030 390 T CB 0.284 69.167 68.868 0.026 0.000 0.905 390 T HN 0.555 nan 8.240 nan 0.000 0.502 391 L N 3.853 125.091 121.223 0.026 0.000 2.209 391 L HA 0.445 4.785 4.340 0.000 0.000 0.207 391 L C 1.298 178.185 176.870 0.028 0.000 1.094 391 L CA 0.192 55.048 54.840 0.027 0.000 0.790 391 L CB -0.379 41.694 42.059 0.024 0.000 0.932 391 L HN 0.763 nan 8.230 nan 0.000 0.447 392 A N -0.509 122.328 122.820 0.028 0.000 2.608 392 A HA 0.604 4.924 4.320 0.000 0.000 0.292 392 A C -0.708 176.898 177.584 0.036 0.000 1.066 392 A CA -0.217 51.840 52.037 0.032 0.000 0.676 392 A CB 1.321 20.338 19.000 0.029 0.000 1.277 392 A HN 0.021 nan 8.150 nan 0.000 0.413 393 T N -0.663 113.918 114.554 0.044 0.000 2.886 393 T HA 0.713 5.063 4.350 0.000 0.000 0.292 393 T C -0.722 174.017 174.700 0.065 0.000 1.012 393 T CA -0.398 61.733 62.100 0.052 0.000 0.982 393 T CB 0.675 69.574 68.868 0.050 0.000 1.018 393 T HN 0.600 nan 8.240 nan 0.000 0.451 394 I N 2.631 123.248 120.570 0.079 0.000 2.331 394 I HA 0.522 4.692 4.170 0.000 0.000 0.292 394 I C 1.220 177.405 176.117 0.112 0.000 0.998 394 I CA -1.038 60.324 61.300 0.103 0.000 1.267 394 I CB 1.092 39.171 38.000 0.132 0.000 1.386 394 I HN 1.013 nan 8.210 nan 0.000 0.476 395 K N 4.304 124.767 120.400 0.105 0.000 2.402 395 K HA 0.403 4.723 4.320 0.000 0.000 0.265 395 K C 0.382 177.038 176.600 0.094 0.000 0.978 395 K CA 0.353 56.696 56.287 0.094 0.000 0.913 395 K CB 0.069 32.626 32.500 0.096 0.000 0.954 395 K HN 0.832 nan 8.250 nan 0.000 0.511 396 A N 1.399 124.261 122.820 0.071 0.000 3.016 396 A HA 0.546 4.866 4.320 0.000 0.000 0.303 396 A C 0.743 178.354 177.584 0.046 0.000 1.507 396 A CA 0.222 52.292 52.037 0.055 0.000 1.196 396 A CB -1.284 17.742 19.000 0.043 0.000 1.169 396 A HN 1.360 nan 8.150 nan 0.000 0.544 397 K N 0.742 121.170 120.400 0.046 0.000 2.530 397 K HA 0.391 4.711 4.320 0.000 0.000 0.280 397 K C 0.139 176.758 176.600 0.031 0.000 1.004 397 K CA 0.858 57.171 56.287 0.044 0.000 1.071 397 K CB -0.717 31.808 32.500 0.042 0.000 0.876 397 K HN 1.394 nan 8.250 nan 0.000 0.487 398 E N 1.153 121.376 120.200 0.039 0.000 2.081 398 E HA 0.495 4.845 4.350 0.000 0.000 0.276 398 E C 1.008 177.630 176.600 0.037 0.000 0.950 398 E CA 0.342 56.764 56.400 0.037 0.000 0.776 398 E CB -0.650 29.072 29.700 0.037 0.000 1.094 398 E HN 2.156 nan 8.360 nan 0.000 0.402 399 N N -0.168 118.553 118.700 0.035 0.000 2.732 399 N HA -0.287 4.453 4.740 0.000 0.000 0.250 399 N C 1.496 177.028 175.510 0.036 0.000 1.097 399 N CA 3.040 56.112 53.050 0.037 0.000 0.812 399 N CB -2.409 36.101 38.487 0.037 0.000 1.148 399 N HN 1.628 nan 8.380 nan 0.000 0.572 400 Q N -1.440 118.381 119.800 0.035 0.000 2.389 400 Q HA 0.598 4.938 4.340 0.000 0.000 0.204 400 Q C 1.476 177.503 176.000 0.046 0.000 0.944 400 Q CA 1.256 57.086 55.803 0.045 0.000 0.908 400 Q CB 0.277 29.046 28.738 0.053 0.000 1.002 400 Q HN 1.601 nan 8.270 nan 0.000 0.493 401 L N 1.255 122.487 121.223 0.016 0.000 2.358 401 L HA 0.428 4.768 4.340 0.000 0.000 0.274 401 L C 0.434 177.303 176.870 -0.002 0.000 1.136 401 L CA 0.047 54.876 54.840 -0.018 0.000 0.970 401 L CB 0.494 42.455 42.059 -0.164 0.000 1.314 401 L HN 0.088 nan 8.230 nan 0.000 0.427 402 S N 1.749 117.475 115.700 0.044 0.000 2.603 402 S HA 0.101 4.571 4.470 0.000 0.000 0.220 402 S C 0.765 175.402 174.600 0.062 0.000 0.967 402 S CA 0.147 58.382 58.200 0.059 0.000 0.920 402 S CB -0.108 63.130 63.200 0.063 0.000 0.773 402 S HN 0.727 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 0.623 4.963 4.340 0.000 0.000 0.197 403 Q C -0.733 175.210 176.000 -0.094 0.000 1.013 403 Q CA -0.247 55.577 55.803 0.035 0.000 1.040 403 Q CB 0.573 29.418 28.738 0.177 0.000 1.114 403 Q HN 0.130 nan 8.270 nan 0.000 0.547 404 I N 0.437 120.931 120.570 -0.127 0.000 2.608 404 I HA 0.285 4.455 4.170 0.000 0.000 0.295 404 I C -1.429 174.523 176.117 -0.275 0.000 1.049 404 I CA -0.568 60.549 61.300 -0.306 0.000 1.063 404 I CB 1.842 39.640 38.000 -0.336 0.000 1.248 404 I HN 0.315 nan 8.210 nan 0.000 0.424 405 L N 6.185 127.188 121.223 -0.366 0.000 2.356 405 L HA 0.802 5.142 4.340 0.000 0.000 0.264 405 L C -0.002 176.714 176.870 -0.256 0.000 1.029 405 L CA -0.290 54.395 54.840 -0.259 0.000 0.897 405 L CB 0.151 42.036 42.059 -0.291 0.000 1.256 405 L HN 0.704 nan 8.230 nan 0.000 0.444 406 A N 5.724 128.434 122.820 -0.184 0.000 2.304 406 A HA 0.779 5.099 4.320 0.000 0.000 0.271 406 A C -2.441 175.063 177.584 -0.133 0.000 1.091 406 A CA -1.380 50.565 52.037 -0.154 0.000 0.812 406 A CB -0.268 18.672 19.000 -0.100 0.000 1.056 406 A HN 0.594 nan 8.150 nan 0.000 0.489 407 P HA 0.029 nan 4.420 nan 0.000 0.266 407 P C 0.229 177.474 177.300 -0.091 0.000 1.193 407 P CA 0.819 63.842 63.100 -0.128 0.000 0.770 407 P CB 0.224 31.853 31.700 -0.120 0.000 0.836 408 N N 0.365 119.008 118.700 -0.096 0.000 2.741 408 N HA -0.193 4.547 4.740 0.000 0.000 0.251 408 N C -0.741 174.739 175.510 -0.049 0.000 1.112 408 N CA 0.883 53.893 53.050 -0.067 0.000 0.750 408 N CB -1.592 36.878 38.487 -0.027 0.000 1.119 408 N HN 0.373 nan 8.380 nan 0.000 0.561 409 N N -0.677 117.973 118.700 -0.082 0.000 2.381 409 N HA 0.449 5.189 4.740 0.000 0.000 0.294 409 N C -1.080 174.384 175.510 -0.077 0.000 1.216 409 N CA -0.210 52.836 53.050 -0.007 0.000 0.803 409 N CB 0.545 39.041 38.487 0.015 0.000 1.372 409 N HN 0.091 nan 8.380 nan 0.000 0.500 410 Y N 0.219 120.539 120.300 0.034 0.000 2.420 410 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 410 Y C -0.550 175.425 175.900 0.125 0.000 1.094 410 Y CA -0.514 57.619 58.100 0.055 0.000 1.126 410 Y CB 1.238 39.708 38.460 0.017 0.000 1.217 410 Y HN 0.387 nan 8.280 nan 0.000 0.462 411 Y N 4.616 125.016 120.300 0.167 0.000 2.329 411 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 411 Y C -3.037 172.969 175.900 0.176 0.000 0.992 411 Y CA -2.931 55.247 58.100 0.130 0.000 1.151 411 Y CB 1.713 40.215 38.460 0.071 0.000 1.150 411 Y HN 0.374 nan 8.280 nan 0.000 0.450 412 P HA 0.296 nan 4.420 nan 0.000 0.279 412 P C -0.624 176.633 177.300 -0.072 0.000 1.252 412 P CA -0.349 62.511 63.100 -0.400 0.000 0.811 412 P CB 1.039 32.467 31.700 -0.454 0.000 1.035 413 S N 1.303 116.995 115.700 -0.013 0.000 2.549 413 S HA -0.037 4.433 4.470 0.000 0.000 0.278 413 S C 0.728 175.300 174.600 -0.047 0.000 1.344 413 S CA 0.052 58.264 58.200 0.019 0.000 1.025 413 S CB -0.140 63.072 63.200 0.021 0.000 0.851 413 S HN 0.313 nan 8.310 nan 0.000 0.530 414 K N 3.028 123.379 120.400 -0.081 0.000 3.006 414 K HA 0.071 4.391 4.320 0.000 0.000 0.265 414 K C 0.370 176.915 176.600 -0.092 0.000 1.279 414 K CA -0.016 56.183 56.287 -0.147 0.000 1.229 414 K CB -1.032 31.323 32.500 -0.241 0.000 1.555 414 K HN 0.714 nan 8.250 nan 0.000 0.300 415 N N -0.498 118.161 118.700 -0.068 0.000 1.961 415 N HA 0.002 4.742 4.740 0.000 0.000 0.219 415 N C -0.569 174.914 175.510 -0.046 0.000 1.432 415 N CA -0.202 52.818 53.050 -0.050 0.000 0.747 415 N CB -0.240 38.226 38.487 -0.035 0.000 1.121 415 N HN 0.074 nan 8.380 nan 0.000 0.575 416 L N 0.848 122.037 121.223 -0.057 0.000 2.370 416 L HA 0.887 5.227 4.340 0.000 0.000 0.266 416 L C 0.374 177.201 176.870 -0.072 0.000 1.002 416 L CA -1.390 53.414 54.840 -0.060 0.000 0.818 416 L CB 1.951 43.969 42.059 -0.068 0.000 1.325 416 L HN 0.129 nan 8.230 nan 0.000 0.418 417 A N 2.762 125.544 122.820 -0.063 0.000 2.555 417 A HA 0.362 4.682 4.320 0.000 0.000 0.233 417 A C -2.252 175.284 177.584 -0.079 0.000 1.060 417 A CA -0.367 51.633 52.037 -0.062 0.000 0.759 417 A CB -0.736 18.235 19.000 -0.049 0.000 0.995 417 A HN 0.464 nan 8.150 nan 0.000 0.506 418 P HA 0.328 nan 4.420 nan 0.000 0.293 418 P C -0.357 176.903 177.300 -0.066 0.000 1.298 418 P CA -0.404 62.651 63.100 -0.074 0.000 0.757 418 P CB 0.327 31.992 31.700 -0.060 0.000 1.262 419 I N -0.386 120.153 120.570 -0.051 0.000 2.440 419 I HA 0.392 4.562 4.170 0.000 0.000 0.294 419 I C 0.463 176.571 176.117 -0.015 0.000 0.995 419 I CA -0.903 60.386 61.300 -0.017 0.000 1.306 419 I CB 1.144 39.168 38.000 0.041 0.000 1.407 419 I HN 0.262 nan 8.210 nan 0.000 0.501 420 A N 6.754 129.571 122.820 -0.004 0.000 2.331 420 A HA 0.502 4.823 4.320 0.000 0.000 0.283 420 A C -0.607 176.978 177.584 0.002 0.000 1.142 420 A CA -0.369 51.664 52.037 -0.007 0.000 0.812 420 A CB 0.630 19.625 19.000 -0.007 0.000 1.074 420 A HN 0.515 nan 8.150 nan 0.000 0.497 421 L N 3.655 124.874 121.223 -0.007 0.000 2.321 421 L HA 0.340 4.680 4.340 0.000 0.000 0.272 421 L C 0.011 176.880 176.870 -0.001 0.000 1.050 421 L CA 0.060 54.899 54.840 -0.002 0.000 0.893 421 L CB -0.110 41.941 42.059 -0.012 0.000 1.272 421 L HN 0.849 nan 8.230 nan 0.000 0.435 422 N N 2.019 120.722 118.700 0.004 0.000 2.804 422 N HA 0.230 4.970 4.740 0.000 0.000 0.233 422 N C 0.346 175.859 175.510 0.006 0.000 1.020 422 N CA 0.274 53.324 53.050 0.000 0.000 1.164 422 N CB 0.031 38.515 38.487 -0.004 0.000 1.571 422 N HN 0.474 nan 8.380 nan 0.000 0.551 423 A N 1.145 123.971 122.820 0.009 0.000 2.340 423 A HA 0.154 4.474 4.320 0.000 0.000 0.268 423 A C 1.174 178.774 177.584 0.026 0.000 1.100 423 A CA -0.245 51.800 52.037 0.015 0.000 0.803 423 A CB 0.715 19.721 19.000 0.011 0.000 1.043 423 A HN 0.370 nan 8.150 nan 0.000 0.488 424 Q N 0.562 120.380 119.800 0.030 0.000 2.245 424 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 424 Q C 0.559 176.587 176.000 0.047 0.000 0.955 424 Q CA 1.414 57.239 55.803 0.036 0.000 0.870 424 Q CB -0.108 28.651 28.738 0.035 0.000 0.945 424 Q HN 0.935 nan 8.270 nan 0.000 0.461 425 D N -0.248 120.185 120.400 0.055 0.000 2.450 425 D HA 0.144 4.784 4.640 0.000 0.000 0.238 425 D C -0.419 175.934 176.300 0.088 0.000 1.020 425 D CA -0.199 53.845 54.000 0.074 0.000 1.010 425 D CB 0.742 41.593 40.800 0.085 0.000 1.342 425 D HN 0.170 nan 8.370 nan 0.000 0.530 426 D N -1.133 119.336 120.400 0.115 0.000 2.349 426 D HA 0.080 4.720 4.640 0.000 0.000 0.224 426 D C 0.503 176.918 176.300 0.192 0.000 1.029 426 D CA 0.448 54.526 54.000 0.131 0.000 0.879 426 D CB 0.461 41.339 40.800 0.129 0.000 0.906 426 D HN 0.420 nan 8.370 nan 0.000 0.528 427 F N 0.596 120.562 119.950 0.027 0.000 2.455 427 F HA 0.054 4.581 4.527 -0.000 0.000 0.278 427 F C 0.462 176.274 175.800 0.020 0.000 0.887 427 F CA -0.099 57.915 58.000 0.023 0.000 1.104 427 F CB 0.166 39.179 39.000 0.021 0.000 0.949 427 F HN -0.241 nan 8.300 nan 0.000 0.750 428 S N 1.236 117.062 115.700 0.210 0.000 2.549 428 S HA 0.142 4.612 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 0.032 58.296 58.200 0.108 0.000 1.058 428 S CB 0.855 64.129 63.200 0.124 0.000 0.882 428 S HN 0.369 nan 8.310 nan 0.000 0.498 429 S N 1.246 116.934 115.700 -0.021 0.000 2.930 429 S HA 0.193 4.663 4.470 0.000 0.000 0.257 429 S C 0.521 175.119 174.600 -0.004 0.000 1.208 429 S CA -0.418 57.764 58.200 -0.030 0.000 1.233 429 S CB -1.458 61.712 63.200 -0.049 0.000 0.900 429 S HN 0.967 nan 8.310 nan 0.000 0.472 430 T N 0.235 114.797 114.554 0.013 0.000 2.738 430 T HA 0.486 4.836 4.350 0.000 0.000 0.298 430 T C -2.848 171.862 174.700 0.017 0.000 0.962 430 T CA -2.458 59.653 62.100 0.018 0.000 0.972 430 T CB 0.580 69.465 68.868 0.029 0.000 0.928 430 T HN 0.014 nan 8.240 nan 0.000 0.474 431 P HA 0.135 nan 4.420 nan 0.000 0.269 431 P C 0.009 177.319 177.300 0.017 0.000 1.211 431 P CA -0.381 62.726 63.100 0.011 0.000 0.781 431 P CB 0.365 32.069 31.700 0.007 0.000 0.877 432 I N 1.435 122.015 120.570 0.017 0.000 2.406 432 I HA 0.048 4.218 4.170 0.000 0.000 0.293 432 I C 0.735 176.868 176.117 0.027 0.000 1.101 432 I CA 0.181 61.494 61.300 0.022 0.000 1.334 432 I CB -0.495 37.516 38.000 0.019 0.000 1.421 432 I HN 0.256 nan 8.210 nan 0.000 0.513 433 T N 6.233 120.806 114.554 0.032 0.000 2.881 433 T HA 0.623 4.973 4.350 0.000 0.000 0.278 433 T C -0.141 174.590 174.700 0.052 0.000 0.982 433 T CA -0.764 61.359 62.100 0.039 0.000 0.989 433 T CB 1.925 70.814 68.868 0.036 0.000 1.058 433 T HN 0.532 nan 8.240 nan 0.000 0.529 434 M N 3.035 122.676 119.600 0.068 0.000 2.331 434 M HA 0.208 4.688 4.480 0.000 0.000 0.228 434 M C -1.048 175.318 176.300 0.109 0.000 0.986 434 M CA -0.769 54.587 55.300 0.092 0.000 0.972 434 M CB 1.145 33.818 32.600 0.123 0.000 2.359 434 M HN 0.862 nan 8.290 nan 0.000 0.459 435 N N 2.284 121.046 118.700 0.103 0.000 2.260 435 N HA -0.027 4.713 4.740 0.000 0.000 0.230 435 N C 0.503 176.116 175.510 0.172 0.000 1.323 435 N CA 0.175 53.300 53.050 0.124 0.000 0.897 435 N CB 0.322 38.875 38.487 0.110 0.000 1.146 435 N HN 0.606 nan 8.380 nan 0.000 0.460 436 Y N 0.427 120.769 120.300 0.069 0.000 2.070 436 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 436 Y C 1.675 177.657 175.900 0.137 0.000 1.148 436 Y CA 2.279 60.430 58.100 0.085 0.000 1.125 436 Y CB -0.709 37.776 38.460 0.042 0.000 0.975 436 Y HN 0.720 nan 8.280 nan 0.000 0.492 437 N N -0.356 118.498 118.700 0.256 0.000 2.091 437 N HA -0.282 4.458 4.740 0.000 0.000 0.193 437 N C 1.813 177.361 175.510 0.064 0.000 1.021 437 N CA 1.655 54.794 53.050 0.148 0.000 0.862 437 N CB -0.251 38.328 38.487 0.153 0.000 1.018 437 N HN 0.553 nan 8.380 nan 0.000 0.429 438 Q N 0.002 119.852 119.800 0.084 0.000 1.993 438 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 438 Q C 1.854 177.890 176.000 0.060 0.000 0.984 438 Q CA 1.426 57.268 55.803 0.066 0.000 0.837 438 Q CB -0.262 28.523 28.738 0.078 0.000 0.902 438 Q HN 0.385 nan 8.270 nan 0.000 0.423 439 F N 1.188 121.101 119.950 -0.062 0.000 2.154 439 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 439 F C 1.747 177.509 175.800 -0.064 0.000 1.087 439 F CA 1.265 59.227 58.000 -0.064 0.000 1.274 439 F CB -0.088 38.849 39.000 -0.106 0.000 1.009 439 F HN 0.016 nan 8.300 nan 0.000 0.485 440 L N -0.072 121.173 121.223 0.037 0.000 1.994 440 L HA -0.235 4.105 4.340 0.000 0.000 0.208 440 L C 2.535 179.374 176.870 -0.051 0.000 1.071 440 L CA 2.000 56.825 54.840 -0.025 0.000 0.745 440 L CB -0.916 41.093 42.059 -0.083 0.000 0.892 440 L HN 0.208 nan 8.230 nan 0.000 0.431 441 E N 0.395 120.574 120.200 -0.035 0.000 2.086 441 E HA -0.318 4.032 4.350 0.000 0.000 0.200 441 E C 2.197 178.763 176.600 -0.056 0.000 1.012 441 E CA 1.855 58.235 56.400 -0.033 0.000 0.812 441 E CB -0.132 29.561 29.700 -0.011 0.000 0.743 441 E HN 0.291 nan 8.360 nan 0.000 0.453 442 L N 1.422 122.594 121.223 -0.084 0.000 2.083 442 L HA -0.172 4.168 4.340 0.000 0.000 0.209 442 L C 2.209 179.046 176.870 -0.056 0.000 1.083 442 L CA 2.170 56.959 54.840 -0.084 0.000 0.752 442 L CB -0.483 41.484 42.059 -0.154 0.000 0.899 442 L HN 0.201 nan 8.230 nan 0.000 0.433 443 E N -0.536 119.592 120.200 -0.120 0.000 2.150 443 E HA -0.271 4.079 4.350 0.000 0.000 0.193 443 E C 2.132 178.599 176.600 -0.222 0.000 0.985 443 E CA 0.999 57.319 56.400 -0.134 0.000 0.814 443 E CB -0.037 29.639 29.700 -0.039 0.000 0.752 443 E HN 0.560 nan 8.360 nan 0.000 0.466 444 K N -0.071 120.249 120.400 -0.134 0.000 2.167 444 K HA -0.077 4.243 4.320 0.000 0.000 0.203 444 K C 1.987 178.516 176.600 -0.118 0.000 1.052 444 K CA 1.651 57.864 56.287 -0.125 0.000 0.956 444 K CB 0.103 32.555 32.500 -0.080 0.000 0.735 444 K HN 0.185 nan 8.250 nan 0.000 0.451 445 T N -2.784 111.716 114.554 -0.089 0.000 3.000 445 T HA 0.155 4.505 4.350 0.000 0.000 0.248 445 T C 0.311 174.981 174.700 -0.050 0.000 1.034 445 T CA -0.172 61.890 62.100 -0.064 0.000 1.060 445 T CB 0.056 68.902 68.868 -0.036 0.000 0.983 445 T HN 0.160 nan 8.240 nan 0.000 0.482 446 K N 2.063 122.440 120.400 -0.037 0.000 3.077 446 K HA -0.197 4.123 4.320 0.000 0.000 0.264 446 K C -0.364 176.271 176.600 0.059 0.000 1.008 446 K CA 0.876 57.184 56.287 0.035 0.000 0.740 446 K CB -1.638 30.843 32.500 -0.032 0.000 1.273 446 K HN 0.924 nan 8.250 nan 0.000 0.477 447 Q N -0.814 119.009 119.800 0.038 0.000 2.426 447 Q HA 0.698 5.038 4.340 0.000 0.000 0.278 447 Q C -1.277 174.737 176.000 0.023 0.000 1.007 447 Q CA -1.243 54.581 55.803 0.035 0.000 0.850 447 Q CB 1.564 30.317 28.738 0.025 0.000 1.427 447 Q HN 0.117 nan 8.270 nan 0.000 0.391 448 L N 0.706 121.943 121.223 0.024 0.000 2.283 448 L HA 0.742 5.082 4.340 0.000 0.000 0.259 448 L C -0.528 176.354 176.870 0.021 0.000 1.027 448 L CA -1.096 53.754 54.840 0.017 0.000 0.828 448 L CB 2.377 44.444 42.059 0.013 0.000 1.380 448 L HN 0.697 nan 8.230 nan 0.000 0.425 449 R N 0.868 121.380 120.500 0.020 0.000 2.637 449 R HA 0.725 5.065 4.340 0.000 0.000 0.291 449 R C -1.692 174.623 176.300 0.026 0.000 0.963 449 R CA -0.605 55.509 56.100 0.025 0.000 0.901 449 R CB 1.441 31.754 30.300 0.023 0.000 1.160 449 R HN 0.579 nan 8.270 nan 0.000 0.457 450 L N 4.264 125.507 121.223 0.034 0.000 2.388 450 L HA 0.345 4.685 4.340 0.000 0.000 0.267 450 L C -1.146 175.755 176.870 0.052 0.000 0.995 450 L CA -0.793 54.067 54.840 0.034 0.000 0.864 450 L CB 1.772 43.843 42.059 0.020 0.000 1.216 450 L HN 0.559 nan 8.230 nan 0.000 0.430 451 D N 1.992 122.421 120.400 0.049 0.000 2.249 451 D HA 0.408 5.048 4.640 0.000 0.000 0.246 451 D C -0.135 176.208 176.300 0.073 0.000 1.114 451 D CA 0.045 54.080 54.000 0.058 0.000 0.854 451 D CB 2.049 42.875 40.800 0.044 0.000 1.132 451 D HN 0.279 nan 8.370 nan 0.000 0.461 452 T N 1.417 116.028 114.554 0.094 0.000 2.876 452 T HA 0.356 4.706 4.350 0.000 0.000 0.289 452 T C -0.174 174.581 174.700 0.091 0.000 1.014 452 T CA -0.978 61.193 62.100 0.117 0.000 0.986 452 T CB 1.782 70.756 68.868 0.176 0.000 1.021 452 T HN 0.353 nan 8.240 nan 0.000 0.458 453 D N 1.121 121.558 120.400 0.061 0.000 2.506 453 D HA 0.172 4.812 4.640 0.000 0.000 0.272 453 D C 0.177 176.412 176.300 -0.108 0.000 1.214 453 D CA -0.744 53.253 54.000 -0.006 0.000 1.067 453 D CB 0.779 41.567 40.800 -0.021 0.000 1.117 453 D HN 0.427 nan 8.370 nan 0.000 0.578 454 Q N -0.692 118.958 119.800 -0.250 0.000 2.201 454 Q HA 0.215 4.555 4.340 0.000 0.000 0.236 454 Q C -0.190 175.309 176.000 -0.836 0.000 0.857 454 Q CA -0.277 55.122 55.803 -0.673 0.000 1.025 454 Q CB 1.017 29.540 28.738 -0.359 0.000 1.124 454 Q HN 0.274 nan 8.270 nan 0.000 0.473 455 V N 1.789 121.426 119.914 -0.461 0.000 2.149 455 V HA 0.121 4.241 4.120 0.000 0.000 0.245 455 V C -0.683 175.321 176.094 -0.149 0.000 1.349 455 V CA 0.032 62.189 62.300 -0.238 0.000 1.289 455 V CB -0.943 30.833 31.823 -0.078 0.000 1.401 455 V HN 0.223 nan 8.190 nan 0.000 0.501 456 Y N 3.389 123.733 120.300 0.073 0.000 2.356 456 Y HA 0.633 5.183 4.550 0.000 0.000 0.341 456 Y C 1.491 177.499 175.900 0.179 0.000 1.343 456 Y CA -0.473 57.667 58.100 0.066 0.000 1.570 456 Y CB 0.480 38.908 38.460 -0.053 0.000 1.558 456 Y HN 0.509 nan 8.280 nan 0.000 0.557 457 G N -0.090 108.961 108.800 0.417 0.000 2.624 457 G HA2 0.158 4.118 3.960 0.000 0.000 0.217 457 G HA3 0.158 4.118 3.960 0.000 0.000 0.217 457 G C -0.751 174.352 174.900 0.339 0.000 1.506 457 G CA -0.863 44.423 45.100 0.311 0.000 1.072 457 G HN 0.700 nan 8.290 nan 0.000 0.568 458 N N -1.431 117.395 118.700 0.209 0.000 2.405 458 N HA 0.478 5.218 4.740 0.000 0.000 0.269 458 N C -0.521 175.038 175.510 0.082 0.000 1.249 458 N CA -0.412 52.688 53.050 0.083 0.000 0.974 458 N CB 1.202 39.699 38.487 0.017 0.000 1.204 458 N HN 0.237 nan 8.380 nan 0.000 0.565 459 I N 0.356 120.853 120.570 -0.121 0.000 2.530 459 I HA 0.411 4.581 4.170 0.000 0.000 0.297 459 I C -0.305 175.734 176.117 -0.129 0.000 1.011 459 I CA -1.053 60.145 61.300 -0.169 0.000 1.107 459 I CB 1.789 39.439 38.000 -0.584 0.000 1.285 459 I HN 0.449 nan 8.210 nan 0.000 0.436 460 A N 3.912 126.688 122.820 -0.073 0.000 2.354 460 A HA 0.516 4.836 4.320 0.000 0.000 0.281 460 A C -0.017 177.585 177.584 0.030 0.000 1.174 460 A CA -0.049 51.888 52.037 -0.167 0.000 0.828 460 A CB 0.433 19.216 19.000 -0.361 0.000 1.099 460 A HN 0.700 nan 8.150 nan 0.000 0.516 461 T N 1.506 116.062 114.554 0.002 0.000 2.918 461 T HA 0.507 4.857 4.350 0.000 0.000 0.286 461 T C -0.982 173.792 174.700 0.122 0.000 1.026 461 T CA -0.305 61.851 62.100 0.092 0.000 1.031 461 T CB 0.567 69.460 68.868 0.041 0.000 1.046 461 T HN 0.494 nan 8.240 nan 0.000 0.479 462 Y N 4.283 124.614 120.300 0.051 0.000 2.327 462 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 462 Y C 0.158 176.027 175.900 -0.053 0.000 1.035 462 Y CA -0.694 57.378 58.100 -0.046 0.000 1.165 462 Y CB 0.715 39.090 38.460 -0.142 0.000 1.181 462 Y HN 0.534 nan 8.280 nan 0.000 0.494 463 N N 6.026 124.405 118.700 -0.535 0.000 2.485 463 N HA 0.103 4.843 4.740 0.000 0.000 0.243 463 N C 0.079 175.346 175.510 -0.406 0.000 0.987 463 N CA -0.097 52.783 53.050 -0.284 0.000 0.940 463 N CB 0.021 38.392 38.487 -0.192 0.000 1.122 463 N HN 0.759 nan 8.380 nan 0.000 0.509 464 F N 1.241 121.173 119.950 -0.029 0.000 2.236 464 F HA -0.160 4.367 4.527 0.000 0.000 0.302 464 F C 1.988 177.803 175.800 0.025 0.000 1.073 464 F CA 0.893 58.975 58.000 0.137 0.000 1.336 464 F CB 0.298 39.420 39.000 0.203 0.000 1.040 464 F HN 0.467 nan 8.300 nan 0.000 0.507 465 E N 0.310 120.589 120.200 0.130 0.000 2.051 465 E HA -0.184 4.166 4.350 0.000 0.000 0.192 465 E C 1.411 178.021 176.600 0.016 0.000 0.991 465 E CA 1.606 58.047 56.400 0.068 0.000 0.799 465 E CB -0.598 29.124 29.700 0.036 0.000 0.748 465 E HN 0.555 nan 8.360 nan 0.000 0.449 466 N N -1.879 116.787 118.700 -0.056 0.000 2.118 466 N HA 0.117 4.857 4.740 0.000 0.000 0.226 466 N C 0.971 176.402 175.510 -0.132 0.000 1.305 466 N CA 0.660 53.671 53.050 -0.065 0.000 0.890 466 N CB 0.793 39.247 38.487 -0.056 0.000 1.118 466 N HN 0.158 nan 8.380 nan 0.000 0.511 467 G N 1.019 109.633 108.800 -0.311 0.000 2.136 467 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 467 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 467 G C -0.220 174.365 174.900 -0.524 0.000 0.989 467 G CA 0.137 44.903 45.100 -0.557 0.000 0.682 467 G HN 0.643 nan 8.290 nan 0.000 0.522 468 R N 0.154 120.410 120.500 -0.406 0.000 2.340 468 R HA 0.479 4.819 4.340 0.000 0.000 0.300 468 R C 0.041 176.200 176.300 -0.236 0.000 1.069 468 R CA -0.460 55.500 56.100 -0.235 0.000 0.984 468 R CB 0.755 30.968 30.300 -0.145 0.000 1.003 468 R HN 0.060 nan 8.270 nan 0.000 0.459 469 V N 6.417 126.263 119.914 -0.114 0.000 2.322 469 V HA 0.253 4.373 4.120 0.000 0.000 0.258 469 V C 0.372 176.416 176.094 -0.082 0.000 1.074 469 V CA -0.164 62.104 62.300 -0.053 0.000 0.909 469 V CB 0.448 32.292 31.823 0.036 0.000 1.090 469 V HN 0.681 nan 8.190 nan 0.000 0.486 470 R N 3.375 123.817 120.500 -0.098 0.000 2.514 470 R HA 0.587 4.927 4.340 0.000 0.000 0.301 470 R C -0.891 175.321 176.300 -0.146 0.000 0.962 470 R CA -0.711 55.322 56.100 -0.111 0.000 0.882 470 R CB 1.963 32.214 30.300 -0.081 0.000 1.143 470 R HN 0.465 nan 8.270 nan 0.000 0.452 471 V N 4.261 124.061 119.914 -0.190 0.000 2.409 471 V HA -0.035 4.085 4.120 0.000 0.000 0.270 471 V C 0.210 176.234 176.094 -0.116 0.000 1.019 471 V CA 0.116 62.292 62.300 -0.206 0.000 1.066 471 V CB 0.371 32.076 31.823 -0.196 0.000 1.021 471 V HN 0.663 nan 8.190 nan 0.000 0.476 472 D N 4.404 124.738 120.400 -0.109 0.000 2.343 472 D HA 0.091 4.731 4.640 0.000 0.000 0.255 472 D C 1.374 177.628 176.300 -0.077 0.000 1.187 472 D CA -0.034 53.915 54.000 -0.085 0.000 0.875 472 D CB 1.573 42.320 40.800 -0.089 0.000 1.136 472 D HN 0.670 nan 8.370 nan 0.000 0.469 473 T N 0.387 114.907 114.554 -0.057 0.000 3.148 473 T HA 0.159 4.509 4.350 0.000 0.000 0.253 473 T C 1.572 176.243 174.700 -0.048 0.000 1.134 473 T CA 0.172 62.247 62.100 -0.041 0.000 1.051 473 T CB 0.270 69.121 68.868 -0.027 0.000 0.959 473 T HN 0.350 nan 8.240 nan 0.000 0.525 474 G N 1.841 110.601 108.800 -0.065 0.000 2.510 474 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 474 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 474 G C 0.710 175.555 174.900 -0.092 0.000 1.151 474 G CA 0.084 45.141 45.100 -0.072 0.000 0.817 474 G HN 0.643 nan 8.290 nan 0.000 0.534 475 S N 0.669 116.295 115.700 -0.122 0.000 2.438 475 S HA 0.506 4.976 4.470 0.000 0.000 0.293 475 S C -0.656 173.831 174.600 -0.189 0.000 1.141 475 S CA -0.919 57.176 58.200 -0.174 0.000 1.080 475 S CB 1.767 64.828 63.200 -0.233 0.000 0.978 475 S HN 0.261 nan 8.310 nan 0.000 0.479 476 N N 2.373 120.979 118.700 -0.157 0.000 2.296 476 N HA 0.176 4.916 4.740 0.000 0.000 0.294 476 N C -0.203 175.282 175.510 -0.042 0.000 1.033 476 N CA -0.731 52.270 53.050 -0.082 0.000 0.839 476 N CB 1.152 39.639 38.487 -0.000 0.000 1.395 476 N HN 0.783 nan 8.380 nan 0.000 0.479 477 W N 1.970 123.315 121.300 0.074 0.000 2.359 477 W HA -0.077 4.583 4.660 0.000 0.000 0.275 477 W C 1.925 178.477 176.519 0.056 0.000 1.217 477 W CA 0.422 57.831 57.345 0.107 0.000 1.196 477 W CB 0.162 29.761 29.460 0.233 0.000 1.129 477 W HN 0.513 nan 8.180 nan 0.000 0.566 478 S N -0.297 115.532 115.700 0.215 0.000 2.607 478 S HA -0.063 4.407 4.470 0.000 0.000 0.224 478 S C 1.166 175.804 174.600 0.063 0.000 0.969 478 S CA 0.764 59.027 58.200 0.105 0.000 0.927 478 S CB -0.149 63.085 63.200 0.055 0.000 0.772 478 S HN 0.411 nan 8.310 nan 0.000 0.533 479 E N -0.132 120.099 120.200 0.052 0.000 2.413 479 E HA 0.107 4.457 4.350 0.000 0.000 0.203 479 E C 1.416 178.027 176.600 0.018 0.000 0.957 479 E CA 0.161 56.569 56.400 0.013 0.000 0.950 479 E CB 0.374 30.060 29.700 -0.024 0.000 0.957 479 E HN 0.230 nan 8.360 nan 0.000 0.497 480 V N 1.052 120.996 119.914 0.050 0.000 2.492 480 V HA -0.106 4.014 4.120 0.000 0.000 0.241 480 V C 2.185 178.342 176.094 0.106 0.000 1.041 480 V CA 0.770 63.108 62.300 0.062 0.000 1.057 480 V CB -0.267 31.579 31.823 0.039 0.000 0.711 480 V HN 0.202 nan 8.190 nan 0.000 0.468 481 L N 0.302 121.629 121.223 0.173 0.000 2.021 481 L HA -0.204 4.136 4.340 0.000 0.000 0.215 481 L C 0.006 176.884 176.870 0.014 0.000 1.074 481 L CA 2.218 57.116 54.840 0.097 0.000 0.760 481 L CB -1.951 40.180 42.059 0.119 0.000 0.889 481 L HN 0.345 nan 8.230 nan 0.000 0.433 482 P HA -0.199 nan 4.420 nan 0.000 0.216 482 P C 1.460 178.760 177.300 0.000 0.000 1.153 482 P CA 1.225 64.329 63.100 0.006 0.000 0.858 482 P CB -0.050 31.656 31.700 0.010 0.000 0.789 483 Q N -0.430 119.375 119.800 0.009 0.000 2.020 483 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 483 Q C 2.343 178.344 176.000 0.002 0.000 0.982 483 Q CA 1.454 57.263 55.803 0.010 0.000 0.838 483 Q CB -1.372 27.379 28.738 0.022 0.000 0.899 483 Q HN 0.352 nan 8.270 nan 0.000 0.423 484 I N 0.942 121.507 120.570 -0.008 0.000 2.194 484 I HA -0.333 3.837 4.170 0.000 0.000 0.246 484 I C 2.262 178.337 176.117 -0.070 0.000 1.093 484 I CA 1.472 62.745 61.300 -0.046 0.000 1.355 484 I CB -0.395 37.526 38.000 -0.132 0.000 1.046 484 I HN 0.293 nan 8.210 nan 0.000 0.413 485 Q N 0.115 119.871 119.800 -0.073 0.000 2.436 485 Q HA -0.111 4.229 4.340 0.000 0.000 0.209 485 Q C 1.359 177.348 176.000 -0.019 0.000 0.965 485 Q CA 0.725 56.495 55.803 -0.056 0.000 0.910 485 Q CB 0.200 28.911 28.738 -0.045 0.000 0.980 485 Q HN 0.462 nan 8.270 nan 0.000 0.491 486 E N -0.697 119.497 120.200 -0.011 0.000 2.498 486 E HA 0.016 4.366 4.350 0.000 0.000 0.203 486 E C 0.972 177.575 176.600 0.004 0.000 1.013 486 E CA 0.595 56.995 56.400 -0.000 0.000 0.927 486 E CB 1.117 30.818 29.700 0.002 0.000 1.012 486 E HN 0.303 nan 8.360 nan 0.000 0.482 487 T N -1.871 112.685 114.554 0.003 0.000 3.209 487 T HA 0.130 4.480 4.350 0.000 0.000 0.295 487 T C 0.444 175.151 174.700 0.012 0.000 0.977 487 T CA -0.246 61.861 62.100 0.011 0.000 0.922 487 T CB 0.126 69.005 68.868 0.019 0.000 1.152 487 T HN 0.002 nan 8.240 nan 0.000 0.527 488 T N -0.491 114.068 114.554 0.007 0.000 2.903 488 T HA 0.825 5.175 4.350 0.000 0.000 0.299 488 T C -0.458 174.252 174.700 0.017 0.000 1.093 488 T CA -0.715 61.392 62.100 0.012 0.000 1.002 488 T CB 1.760 70.635 68.868 0.012 0.000 1.127 488 T HN 0.408 nan 8.240 nan 0.000 0.488 489 A N 2.116 124.948 122.820 0.019 0.000 2.309 489 A HA 0.705 5.025 4.320 0.000 0.000 0.298 489 A C 0.335 177.950 177.584 0.052 0.000 1.165 489 A CA -0.873 51.183 52.037 0.032 0.000 0.821 489 A CB 0.488 19.501 19.000 0.022 0.000 1.102 489 A HN 0.918 nan 8.150 nan 0.000 0.500 490 R N 3.038 123.582 120.500 0.075 0.000 2.338 490 R HA 0.610 4.950 4.340 0.000 0.000 0.317 490 R C -1.613 174.757 176.300 0.117 0.000 0.968 490 R CA -0.344 55.814 56.100 0.096 0.000 0.849 490 R CB 0.519 30.876 30.300 0.096 0.000 1.128 490 R HN 0.695 nan 8.270 nan 0.000 0.448 491 I N 6.311 126.974 120.570 0.155 0.000 2.410 491 I HA 0.298 4.468 4.170 0.000 0.000 0.286 491 I C -0.316 175.952 176.117 0.250 0.000 1.009 491 I CA -1.034 60.396 61.300 0.217 0.000 1.111 491 I CB 1.863 40.077 38.000 0.356 0.000 1.262 491 I HN 0.431 nan 8.210 nan 0.000 0.443 492 I N 6.503 127.101 120.570 0.046 0.000 2.315 492 I HA 0.319 4.489 4.170 0.000 0.000 0.291 492 I C -0.653 175.393 176.117 -0.119 0.000 1.006 492 I CA -0.500 60.764 61.300 -0.059 0.000 1.265 492 I CB 0.730 38.552 38.000 -0.297 0.000 1.387 492 I HN 0.390 nan 8.210 nan 0.000 0.475 493 F N 7.805 127.496 119.950 -0.431 0.000 2.612 493 F HA 0.365 4.892 4.527 0.000 0.000 0.332 493 F C 0.406 175.899 175.800 -0.512 0.000 1.167 493 F CA -1.014 56.557 58.000 -0.715 0.000 0.970 493 F CB 1.091 39.127 39.000 -1.607 0.000 1.234 493 F HN 0.523 nan 8.300 nan 0.000 0.453 494 N N 3.257 121.394 118.700 -0.939 0.000 2.346 494 N HA 0.153 4.893 4.740 0.000 0.000 0.225 494 N C 1.200 176.159 175.510 -0.919 0.000 1.144 494 N CA 0.363 52.981 53.050 -0.720 0.000 0.837 494 N CB 0.132 38.388 38.487 -0.387 0.000 1.069 494 N HN 0.742 nan 8.380 nan 0.000 0.487 495 G N 0.900 108.582 108.800 -1.864 0.000 2.394 495 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 495 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 495 G C 1.397 176.017 174.900 -0.467 0.000 1.165 495 G CA 0.426 44.744 45.100 -1.304 0.000 0.784 495 G HN 0.442 nan 8.290 nan 0.000 0.535 496 K N 0.869 121.050 120.400 -0.365 0.000 1.978 496 K HA -0.137 4.183 4.320 0.000 0.000 0.214 496 K C 1.482 178.069 176.600 -0.022 0.000 1.049 496 K CA 1.921 58.217 56.287 0.015 0.000 0.939 496 K CB -0.017 32.523 32.500 0.068 0.000 0.721 496 K HN 0.409 nan 8.250 nan 0.000 0.441 497 D N -1.049 119.292 120.400 -0.099 0.000 2.503 497 D HA 0.015 4.655 4.640 0.000 0.000 0.218 497 D C 0.714 176.928 176.300 -0.143 0.000 1.183 497 D CA -0.203 53.749 54.000 -0.080 0.000 0.827 497 D CB 0.442 41.218 40.800 -0.040 0.000 1.034 497 D HN 0.230 nan 8.370 nan 0.000 0.510 498 L N -0.519 120.569 121.223 -0.225 0.000 4.800 498 L HA -0.218 4.122 4.340 0.000 0.000 0.400 498 L C -0.999 175.753 176.870 -0.197 0.000 0.857 498 L CA 0.757 55.428 54.840 -0.281 0.000 1.908 498 L CB -1.590 40.256 42.059 -0.355 0.000 1.598 498 L HN 0.041 nan 8.230 nan 0.000 0.593 499 N N 0.070 118.674 118.700 -0.160 0.000 2.445 499 N HA 0.542 5.282 4.740 0.000 0.000 0.264 499 N C -0.207 175.206 175.510 -0.163 0.000 1.227 499 N CA -0.348 52.628 53.050 -0.124 0.000 0.963 499 N CB 0.517 38.953 38.487 -0.085 0.000 1.188 499 N HN 0.223 nan 8.380 nan 0.000 0.491 500 L N 1.480 122.620 121.223 -0.138 0.000 2.433 500 L HA 0.210 4.551 4.340 0.000 0.000 0.284 500 L C -0.605 176.189 176.870 -0.127 0.000 1.120 500 L CA -0.526 54.223 54.840 -0.152 0.000 0.879 500 L CB -0.110 41.879 42.059 -0.118 0.000 1.232 500 L HN 0.126 nan 8.230 nan 0.000 0.454 501 V N 3.158 123.004 119.914 -0.112 0.000 2.407 501 V HA 0.244 4.364 4.120 0.000 0.000 0.278 501 V C 0.212 176.366 176.094 0.100 0.000 1.037 501 V CA -0.679 61.623 62.300 0.003 0.000 0.900 501 V CB 1.568 33.441 31.823 0.084 0.000 0.983 501 V HN 0.711 nan 8.190 nan 0.000 0.459 502 E N 5.549 125.794 120.200 0.076 0.000 2.151 502 E HA 0.558 4.908 4.350 0.000 0.000 0.275 502 E C -0.882 175.785 176.600 0.111 0.000 0.936 502 E CA -0.855 55.608 56.400 0.105 0.000 0.777 502 E CB 1.050 30.786 29.700 0.060 0.000 1.108 502 E HN 0.526 nan 8.360 nan 0.000 0.401 503 R N 3.361 123.952 120.500 0.150 0.000 2.795 503 R HA 0.512 4.852 4.340 0.000 0.000 0.275 503 R C -0.700 175.646 176.300 0.076 0.000 0.981 503 R CA -0.848 55.250 56.100 -0.003 0.000 0.917 503 R CB 1.907 31.971 30.300 -0.395 0.000 1.202 503 R HN 0.619 nan 8.270 nan 0.000 0.469 504 R N 1.670 122.239 120.500 0.116 0.000 2.480 504 R HA 0.533 4.873 4.340 0.000 0.000 0.306 504 R C -0.522 175.799 176.300 0.035 0.000 0.958 504 R CA -0.858 55.307 56.100 0.110 0.000 0.861 504 R CB 1.590 31.989 30.300 0.165 0.000 1.171 504 R HN 0.343 nan 8.270 nan 0.000 0.445 505 I N 1.700 122.269 120.570 -0.002 0.000 2.493 505 I HA 0.324 4.494 4.170 0.000 0.000 0.298 505 I C 0.279 176.391 176.117 -0.009 0.000 0.998 505 I CA -0.551 60.728 61.300 -0.036 0.000 1.137 505 I CB 1.994 39.948 38.000 -0.077 0.000 1.310 505 I HN 0.599 nan 8.210 nan 0.000 0.445 506 A N 4.677 127.495 122.820 -0.004 0.000 2.476 506 A HA 0.664 4.984 4.320 0.000 0.000 0.275 506 A C 0.196 177.783 177.584 0.005 0.000 1.133 506 A CA 0.011 52.057 52.037 0.015 0.000 0.797 506 A CB -0.602 18.419 19.000 0.035 0.000 1.081 506 A HN 0.838 nan 8.150 nan 0.000 0.510 507 A N 2.923 125.746 122.820 0.005 0.000 2.356 507 A HA 0.671 4.991 4.320 0.000 0.000 0.323 507 A C -0.074 177.511 177.584 0.002 0.000 1.119 507 A CA -0.569 51.467 52.037 -0.002 0.000 0.790 507 A CB 0.956 19.952 19.000 -0.008 0.000 1.273 507 A HN 0.989 nan 8.150 nan 0.000 0.452 508 V N 2.202 122.115 119.914 -0.002 0.000 2.637 508 V HA 0.134 4.254 4.120 0.000 0.000 0.296 508 V C 0.340 176.432 176.094 -0.003 0.000 1.046 508 V CA -0.342 61.959 62.300 0.001 0.000 1.066 508 V CB 0.797 32.619 31.823 -0.002 0.000 0.968 508 V HN 0.822 nan 8.190 nan 0.000 0.483 509 N N 5.914 124.615 118.700 0.002 0.000 2.621 509 N HA 0.341 5.081 4.740 0.000 0.000 0.237 509 N C -1.845 173.664 175.510 -0.001 0.000 0.997 509 N CA -2.234 50.816 53.050 -0.001 0.000 0.918 509 N CB 1.921 40.409 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 0.934 178.232 177.300 -0.002 0.000 1.158 510 P CA 1.591 64.688 63.100 -0.005 0.000 0.895 510 P CB 0.264 31.959 31.700 -0.009 0.000 0.792 511 S N -1.874 113.825 115.700 -0.003 0.000 2.469 511 S HA -0.099 4.371 4.470 0.000 0.000 0.238 511 S C 0.859 175.459 174.600 0.001 0.000 0.998 511 S CA 0.770 58.969 58.200 -0.001 0.000 0.957 511 S CB -0.662 62.537 63.200 -0.002 0.000 0.764 511 S HN 0.208 nan 8.310 nan 0.000 0.514 512 D N 0.692 121.094 120.400 0.003 0.000 2.414 512 D HA 0.297 4.937 4.640 0.000 0.000 0.232 512 D C -2.077 174.228 176.300 0.008 0.000 1.070 512 D CA -2.444 51.560 54.000 0.006 0.000 0.839 512 D CB 1.807 42.611 40.800 0.007 0.000 1.079 512 D HN -0.126 nan 8.370 nan 0.000 0.521 513 P HA -0.187 nan 4.420 nan 0.000 0.211 513 P C 1.698 179.006 177.300 0.014 0.000 1.181 513 P CA 0.471 63.577 63.100 0.010 0.000 0.929 513 P CB 0.193 31.899 31.700 0.009 0.000 0.789 514 L N -0.121 121.111 121.223 0.016 0.000 2.151 514 L HA -0.220 4.120 4.340 0.000 0.000 0.215 514 L C 1.863 178.748 176.870 0.025 0.000 1.084 514 L CA 2.080 56.933 54.840 0.022 0.000 0.764 514 L CB -1.346 40.726 42.059 0.022 0.000 0.891 514 L HN -0.056 nan 8.230 nan 0.000 0.435 515 E N -1.123 119.089 120.200 0.020 0.000 2.216 515 E HA -0.050 4.300 4.350 0.000 0.000 0.192 515 E C 2.041 178.652 176.600 0.019 0.000 0.988 515 E CA 1.303 57.715 56.400 0.021 0.000 0.834 515 E CB -0.437 29.273 29.700 0.016 0.000 0.772 515 E HN 0.533 nan 8.360 nan 0.000 0.479 516 T N 0.757 115.320 114.554 0.015 0.000 3.051 516 T HA -0.051 4.299 4.350 0.000 0.000 0.269 516 T C 1.604 176.316 174.700 0.019 0.000 1.127 516 T CA 1.152 63.260 62.100 0.013 0.000 1.107 516 T CB -0.201 68.673 68.868 0.010 0.000 0.898 516 T HN 0.108 nan 8.240 nan 0.000 0.517 517 T N 1.497 116.066 114.554 0.024 0.000 3.113 517 T HA 0.049 4.399 4.350 0.000 0.000 0.263 517 T C 0.753 175.475 174.700 0.037 0.000 1.143 517 T CA 0.693 62.811 62.100 0.030 0.000 1.090 517 T CB -0.014 68.873 68.868 0.033 0.000 0.922 517 T HN 0.406 nan 8.240 nan 0.000 0.521 518 K N 1.788 122.209 120.400 0.035 0.000 2.144 518 K HA 0.338 4.658 4.320 0.000 0.000 0.270 518 K C -2.684 173.938 176.600 0.036 0.000 1.005 518 K CA -2.183 54.128 56.287 0.041 0.000 0.932 518 K CB 0.450 32.973 32.500 0.038 0.000 1.021 518 K HN -0.095 nan 8.250 nan 0.000 0.462 519 P HA -0.102 nan 4.420 nan 0.000 0.265 519 P C -0.967 176.344 177.300 0.018 0.000 1.187 519 P CA 0.272 63.394 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 2.201 122.605 120.400 0.007 0.000 2.455 520 D HA 0.146 4.786 4.640 0.000 0.000 0.241 520 D C 0.101 176.393 176.300 -0.013 0.000 1.138 520 D CA 0.655 54.652 54.000 -0.006 0.000 0.877 520 D CB 0.245 41.038 40.800 -0.010 0.000 1.187 520 D HN 0.173 nan 8.370 nan 0.000 0.451 521 M N 2.006 121.593 119.600 -0.022 0.000 2.134 521 M HA 0.178 4.658 4.480 0.000 0.000 0.310 521 M C -0.661 175.612 176.300 -0.045 0.000 0.966 521 M CA -0.565 54.716 55.300 -0.032 0.000 0.922 521 M CB 1.482 34.063 32.600 -0.032 0.000 1.537 521 M HN 0.273 nan 8.290 nan 0.000 0.424 522 T N 2.024 116.546 114.554 -0.052 0.000 2.909 522 T HA 0.354 4.704 4.350 0.000 0.000 0.286 522 T C 0.956 175.611 174.700 -0.075 0.000 1.002 522 T CA -0.882 61.178 62.100 -0.065 0.000 1.074 522 T CB 0.979 69.809 68.868 -0.063 0.000 0.984 522 T HN 0.750 nan 8.240 nan 0.000 0.495 523 L N 2.234 123.402 121.223 -0.092 0.000 1.997 523 L HA -0.107 4.233 4.340 0.000 0.000 0.216 523 L C 2.629 179.435 176.870 -0.106 0.000 1.074 523 L CA 2.269 57.051 54.840 -0.095 0.000 0.763 523 L CB -0.941 41.034 42.059 -0.139 0.000 0.890 523 L HN 0.970 nan 8.230 nan 0.000 0.434 524 K N -1.001 119.329 120.400 -0.117 0.000 2.074 524 K HA -0.282 4.038 4.320 0.000 0.000 0.209 524 K C 2.119 178.663 176.600 -0.092 0.000 1.048 524 K CA 1.871 58.086 56.287 -0.120 0.000 0.926 524 K CB -0.183 32.264 32.500 -0.088 0.000 0.713 524 K HN 0.362 nan 8.250 nan 0.000 0.444 525 E N 0.443 120.601 120.200 -0.071 0.000 2.072 525 E HA -0.093 4.257 4.350 0.000 0.000 0.191 525 E C 1.681 178.241 176.600 -0.066 0.000 0.985 525 E CA 1.422 57.788 56.400 -0.057 0.000 0.801 525 E CB -0.303 29.364 29.700 -0.054 0.000 0.750 525 E HN 0.412 nan 8.360 nan 0.000 0.452 526 A N 0.415 123.191 122.820 -0.074 0.000 1.873 526 A HA -0.214 4.106 4.320 0.000 0.000 0.218 526 A C 2.075 179.627 177.584 -0.054 0.000 1.193 526 A CA 1.775 53.764 52.037 -0.080 0.000 0.629 526 A CB -0.918 18.051 19.000 -0.052 0.000 0.826 526 A HN 0.323 nan 8.150 nan 0.000 0.447 527 L N -0.294 120.906 121.223 -0.038 0.000 2.127 527 L HA -0.178 4.162 4.340 0.000 0.000 0.211 527 L C 2.364 179.363 176.870 0.214 0.000 1.089 527 L CA 2.055 56.923 54.840 0.047 0.000 0.757 527 L CB -0.708 41.057 42.059 -0.491 0.000 0.899 527 L HN 0.395 nan 8.230 nan 0.000 0.434 528 K N -0.380 120.075 120.400 0.093 0.000 2.057 528 K HA -0.072 4.248 4.320 0.000 0.000 0.206 528 K C 1.929 178.569 176.600 0.066 0.000 1.050 528 K CA 1.745 58.108 56.287 0.126 0.000 0.935 528 K CB -0.171 32.364 32.500 0.060 0.000 0.715 528 K HN 0.458 nan 8.250 nan 0.000 0.439 529 I N -3.531 117.022 120.570 -0.028 0.000 3.427 529 I HA 0.177 4.347 4.170 0.000 0.000 0.288 529 I C 1.876 177.895 176.117 -0.164 0.000 1.249 529 I CA 0.510 61.753 61.300 -0.095 0.000 1.421 529 I CB 0.290 38.151 38.000 -0.233 0.000 1.086 529 I HN -0.122 nan 8.210 nan 0.000 0.448 530 A N 0.414 123.100 122.820 -0.223 0.000 1.997 530 A HA 0.303 4.623 4.320 0.000 0.000 0.212 530 A C 1.576 178.778 177.584 -0.638 0.000 1.178 530 A CA 0.728 52.469 52.037 -0.493 0.000 0.698 530 A CB -0.330 18.254 19.000 -0.693 0.000 0.842 530 A HN 0.453 nan 8.150 nan 0.000 0.458 531 F N -2.453 117.515 119.950 0.030 0.000 2.658 531 F HA 0.426 4.953 4.527 0.000 0.000 0.293 531 F C 1.720 177.591 175.800 0.118 0.000 0.986 531 F CA 0.393 58.417 58.000 0.040 0.000 1.182 531 F CB 0.726 39.651 39.000 -0.125 0.000 0.965 531 F HN 0.300 nan 8.300 nan 0.000 0.659 532 G N -0.280 108.688 108.800 0.279 0.000 2.273 532 G HA2 -0.156 3.804 3.960 0.000 0.000 0.162 532 G HA3 -0.156 3.804 3.960 0.000 0.000 0.162 532 G C -0.012 174.971 174.900 0.139 0.000 1.006 532 G CA -0.873 44.338 45.100 0.185 0.000 0.704 532 G HN 0.026 nan 8.290 nan 0.000 0.487 533 F N 2.354 122.407 119.950 0.171 0.000 2.629 533 F HA 0.376 4.903 4.527 -0.000 0.000 0.369 533 F C 1.118 176.954 175.800 0.060 0.000 1.125 533 F CA 1.099 59.167 58.000 0.115 0.000 1.330 533 F CB 0.581 39.600 39.000 0.032 0.000 1.071 533 F HN 0.479 nan 8.300 nan 0.000 0.595 534 N N 0.274 119.114 118.700 0.233 0.000 2.902 534 N HA 0.388 5.128 4.740 0.000 0.000 0.268 534 N C -1.926 173.666 175.510 0.138 0.000 1.450 534 N CA -1.183 51.951 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 -0.512 119.744 120.200 0.093 0.000 2.795 535 E HA 0.302 4.652 4.350 0.000 0.000 0.226 535 E C -2.006 174.633 176.600 0.064 0.000 1.088 535 E CA -1.522 54.928 56.400 0.084 0.000 0.812 535 E CB 1.434 31.174 29.700 0.068 0.000 1.328 535 E HN 0.440 nan 8.360 nan 0.000 0.410 536 P HA -0.152 nan 4.420 nan 0.000 0.211 536 P C 0.284 177.611 177.300 0.045 0.000 1.179 536 P CA 1.095 64.224 63.100 0.048 0.000 0.910 536 P CB 0.260 31.988 31.700 0.048 0.000 0.785 537 N N -1.351 117.380 118.700 0.051 0.000 2.546 537 N HA 0.246 4.986 4.740 0.000 0.000 0.286 537 N C 0.910 176.449 175.510 0.048 0.000 1.259 537 N CA 0.599 53.676 53.050 0.045 0.000 0.939 537 N CB -0.034 38.479 38.487 0.043 0.000 1.243 537 N HN 0.190 nan 8.380 nan 0.000 0.511 538 G N 0.771 109.601 108.800 0.050 0.000 2.196 538 G HA2 -0.328 3.632 3.960 0.000 0.000 0.268 538 G HA3 -0.328 3.632 3.960 0.000 0.000 0.268 538 G C -0.203 174.734 174.900 0.062 0.000 0.975 538 G CA 0.078 45.207 45.100 0.050 0.000 0.648 538 G HN 0.519 nan 8.290 nan 0.000 0.538 539 N N 0.230 118.976 118.700 0.075 0.000 2.457 539 N HA 0.524 5.264 4.740 0.000 0.000 0.250 539 N C -0.170 175.419 175.510 0.132 0.000 0.982 539 N CA -0.915 52.194 53.050 0.097 0.000 0.941 539 N CB 1.765 40.309 38.487 0.095 0.000 1.120 539 N HN 0.163 nan 8.380 nan 0.000 0.505 540 L N 3.011 124.322 121.223 0.146 0.000 2.490 540 L HA 0.032 4.372 4.340 0.000 0.000 0.274 540 L C 0.160 177.219 176.870 0.315 0.000 1.201 540 L CA 0.864 55.824 54.840 0.201 0.000 0.869 540 L CB -0.096 42.041 42.059 0.129 0.000 1.123 540 L HN 0.717 nan 8.230 nan 0.000 0.484 541 Q N 3.866 123.923 119.800 0.428 0.000 2.687 541 Q HA 0.325 4.665 4.340 0.000 0.000 0.295 541 Q C -2.012 174.217 176.000 0.381 0.000 0.920 541 Q CA -0.956 55.123 55.803 0.460 0.000 0.766 541 Q CB 1.193 30.093 28.738 0.271 0.000 1.467 541 Q HN 0.512 nan 8.270 nan 0.000 0.415 542 Y N 1.561 121.918 120.300 0.094 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 0.002 0.000 0.973 542 Y CA -0.234 57.720 58.100 -0.243 0.000 1.162 542 Y CB 1.592 39.647 38.460 -0.675 0.000 1.147 542 Y HN 0.849 nan 8.280 nan 0.000 0.456 543 Q N 5.026 124.556 119.800 -0.450 0.000 2.426 543 Q HA -0.303 4.037 4.340 0.000 0.000 0.359 543 Q C 1.137 177.109 176.000 -0.046 0.000 1.381 543 Q CA 1.329 56.959 55.803 -0.289 0.000 1.060 543 Q CB -1.336 27.149 28.738 -0.423 0.000 1.253 543 Q HN 1.294 nan 8.270 nan 0.000 0.363 544 G N -0.165 108.643 108.800 0.014 0.000 2.383 544 G HA2 -0.332 3.628 3.960 0.000 0.000 0.229 544 G HA3 -0.332 3.628 3.960 0.000 0.000 0.229 544 G C 0.100 175.069 174.900 0.115 0.000 1.089 544 G CA 0.233 45.367 45.100 0.058 0.000 0.640 544 G HN 0.320 nan 8.290 nan 0.000 0.510 545 K N 1.824 122.336 120.400 0.186 0.000 2.349 545 K HA 0.398 4.718 4.320 0.000 0.000 0.288 545 K C -0.236 176.569 176.600 0.340 0.000 1.058 545 K CA -0.254 56.164 56.287 0.219 0.000 0.953 545 K CB 1.033 33.667 32.500 0.223 0.000 0.997 545 K HN 0.387 nan 8.250 nan 0.000 0.477 546 D N 2.145 122.689 120.400 0.240 0.000 2.400 546 D HA -0.081 4.559 4.640 0.000 0.000 0.238 546 D C 1.049 177.632 176.300 0.471 0.000 1.157 546 D CA -0.148 54.029 54.000 0.294 0.000 0.889 546 D CB 0.651 41.556 40.800 0.176 0.000 1.199 546 D HN 0.377 nan 8.370 nan 0.000 0.436 547 I N 2.292 123.179 120.570 0.529 0.000 2.530 547 I HA -0.216 3.954 4.170 0.000 0.000 0.257 547 I C 1.914 178.450 176.117 0.699 0.000 1.179 547 I CA 1.839 63.536 61.300 0.662 0.000 1.440 547 I CB -0.724 37.525 38.000 0.416 0.000 1.087 547 I HN 0.659 nan 8.210 nan 0.000 0.440 548 T N -3.045 111.759 114.554 0.417 0.000 3.072 548 T HA -0.031 4.319 4.350 0.000 0.000 0.266 548 T C 1.382 176.120 174.700 0.062 0.000 1.127 548 T CA 0.768 62.950 62.100 0.137 0.000 1.107 548 T CB -0.544 68.269 68.868 -0.093 0.000 0.910 548 T HN 0.501 nan 8.240 nan 0.000 0.513 549 E N 0.280 120.499 120.200 0.032 0.000 2.403 549 E HA 0.254 4.604 4.350 0.000 0.000 0.187 549 E C -0.857 175.460 176.600 -0.471 0.000 1.073 549 E CA -0.155 56.091 56.400 -0.257 0.000 0.888 549 E CB -0.016 29.450 29.700 -0.390 0.000 1.035 549 E HN 0.566 nan 8.360 nan 0.000 0.471 550 F N 0.014 120.063 119.950 0.165 0.000 2.577 550 F HA 0.298 4.825 4.527 -0.000 0.000 0.318 550 F C 0.315 176.106 175.800 -0.015 0.000 1.065 550 F CA -1.386 56.647 58.000 0.056 0.000 0.929 550 F CB 1.460 40.467 39.000 0.012 0.000 1.237 550 F HN -0.264 nan 8.300 nan 0.000 0.468 551 D N 1.037 121.473 120.400 0.060 0.000 2.264 551 D HA 0.355 4.995 4.640 0.000 0.000 0.249 551 D C -1.165 174.932 176.300 -0.338 0.000 1.070 551 D CA 0.273 54.248 54.000 -0.041 0.000 0.912 551 D CB 0.751 41.512 40.800 -0.064 0.000 1.193 551 D HN 0.179 nan 8.370 nan 0.000 0.427 552 F N 1.939 121.827 119.950 -0.104 0.000 2.427 552 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 552 F C 0.470 175.875 175.800 -0.657 0.000 1.125 552 F CA -0.768 57.001 58.000 -0.386 0.000 0.989 552 F CB 1.049 39.843 39.000 -0.343 0.000 1.165 552 F HN 0.026 nan 8.300 nan 0.000 0.442 553 N N 3.960 122.288 118.700 -0.620 0.000 2.269 553 N HA 0.545 5.285 4.740 0.000 0.000 0.304 553 N C -1.579 173.522 175.510 -0.682 0.000 1.072 553 N CA -0.521 52.191 53.050 -0.563 0.000 0.802 553 N CB 2.542 40.888 38.487 -0.236 0.000 1.348 553 N HN 0.239 nan 8.380 nan 0.000 0.484 554 F N -0.083 119.909 119.950 0.069 0.000 2.565 554 F HA 0.202 4.729 4.527 -0.000 0.000 0.313 554 F C 0.301 176.130 175.800 0.049 0.000 1.091 554 F CA -1.263 56.771 58.000 0.057 0.000 0.915 554 F CB 1.044 40.068 39.000 0.040 0.000 1.208 554 F HN 0.406 nan 8.300 nan 0.000 0.453 555 D N 0.297 120.840 120.400 0.238 0.000 2.378 555 D HA 0.034 4.674 4.640 0.000 0.000 0.238 555 D C 0.974 177.353 176.300 0.132 0.000 1.180 555 D CA -0.224 53.863 54.000 0.146 0.000 0.895 555 D CB 0.745 41.614 40.800 0.116 0.000 1.192 555 D HN 0.712 nan 8.370 nan 0.000 0.438 556 Q N -0.276 119.576 119.800 0.088 0.000 2.152 556 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 556 Q C 1.863 177.893 176.000 0.050 0.000 0.985 556 Q CA 1.687 57.531 55.803 0.068 0.000 0.863 556 Q CB 0.058 28.824 28.738 0.046 0.000 0.904 556 Q HN 0.546 nan 8.270 nan 0.000 0.422 557 Q N -0.658 119.168 119.800 0.042 0.000 1.975 557 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 557 Q C 2.172 178.173 176.000 0.001 0.000 0.990 557 Q CA 2.095 57.910 55.803 0.020 0.000 0.845 557 Q CB -0.930 27.821 28.738 0.022 0.000 0.913 557 Q HN 0.378 nan 8.270 nan 0.000 0.420 558 T N 1.501 116.063 114.554 0.013 0.000 2.759 558 T HA -0.158 4.192 4.350 0.000 0.000 0.269 558 T C 2.094 176.699 174.700 -0.158 0.000 1.042 558 T CA 1.518 63.582 62.100 -0.059 0.000 1.140 558 T CB -0.332 68.540 68.868 0.007 0.000 0.864 558 T HN 0.328 nan 8.240 nan 0.000 0.455 559 S N 0.535 116.226 115.700 -0.016 0.000 2.359 559 S HA -0.213 4.257 4.470 0.000 0.000 0.223 559 S C 2.215 176.773 174.600 -0.071 0.000 1.039 559 S CA 1.314 59.511 58.200 -0.005 0.000 1.042 559 S CB -0.396 62.888 63.200 0.141 0.000 0.915 559 S HN 0.412 nan 8.310 nan 0.000 0.439 560 Q N 1.089 120.868 119.800 -0.035 0.000 2.077 560 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 560 Q C 2.257 178.212 176.000 -0.074 0.000 0.989 560 Q CA 1.580 57.359 55.803 -0.039 0.000 0.853 560 Q CB -0.902 27.823 28.738 -0.021 0.000 0.907 560 Q HN 0.643 nan 8.270 nan 0.000 0.418 561 N N 1.027 119.668 118.700 -0.099 0.000 2.104 561 N HA -0.158 4.582 4.740 0.000 0.000 0.190 561 N C 1.768 177.185 175.510 -0.155 0.000 1.024 561 N CA 1.239 54.220 53.050 -0.116 0.000 0.853 561 N CB -0.181 38.233 38.487 -0.122 0.000 1.008 561 N HN 0.282 nan 8.380 nan 0.000 0.424 562 I N 0.555 120.983 120.570 -0.237 0.000 2.500 562 I HA -0.161 4.009 4.170 0.000 0.000 0.252 562 I C 2.503 178.519 176.117 -0.169 0.000 1.142 562 I CA 0.565 61.700 61.300 -0.274 0.000 1.451 562 I CB -0.237 37.458 38.000 -0.509 0.000 1.093 562 I HN 0.174 nan 8.210 nan 0.000 0.430 563 K N 1.409 121.736 120.400 -0.122 0.000 2.057 563 K HA -0.200 4.120 4.320 0.000 0.000 0.207 563 K C 1.923 178.488 176.600 -0.057 0.000 1.049 563 K CA 1.613 57.862 56.287 -0.064 0.000 0.931 563 K CB 0.027 32.507 32.500 -0.033 0.000 0.714 563 K HN 0.184 nan 8.250 nan 0.000 0.440 564 N N 1.166 119.829 118.700 -0.063 0.000 2.025 564 N HA -0.187 4.553 4.740 0.000 0.000 0.194 564 N C 1.741 177.217 175.510 -0.057 0.000 1.044 564 N CA 1.686 54.705 53.050 -0.052 0.000 0.851 564 N CB -0.412 38.044 38.487 -0.052 0.000 1.036 564 N HN 0.344 nan 8.380 nan 0.000 0.422 565 Q N 0.124 119.878 119.800 -0.076 0.000 2.197 565 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 565 Q C 1.977 177.937 176.000 -0.067 0.000 0.984 565 Q CA 0.844 56.602 55.803 -0.076 0.000 0.869 565 Q CB -0.218 28.460 28.738 -0.101 0.000 0.906 565 Q HN 0.403 nan 8.270 nan 0.000 0.426 566 L N -0.317 120.865 121.223 -0.069 0.000 2.376 566 L HA -0.074 4.266 4.340 0.000 0.000 0.219 566 L C 2.242 179.092 176.870 -0.033 0.000 1.133 566 L CA 0.483 55.292 54.840 -0.052 0.000 0.816 566 L CB -0.277 41.753 42.059 -0.048 0.000 0.933 566 L HN 0.185 nan 8.230 nan 0.000 0.449 567 A N -0.129 122.672 122.820 -0.032 0.000 1.887 567 A HA -0.087 4.233 4.320 0.000 0.000 0.212 567 A C 2.048 179.619 177.584 -0.021 0.000 1.198 567 A CA 0.633 52.657 52.037 -0.022 0.000 0.628 567 A CB -0.184 18.805 19.000 -0.020 0.000 0.847 567 A HN 0.365 nan 8.150 nan 0.000 0.449 568 E N -0.238 119.946 120.200 -0.027 0.000 2.472 568 E HA -0.009 4.341 4.350 0.000 0.000 0.200 568 E C 1.104 177.690 176.600 -0.024 0.000 1.046 568 E CA 0.480 56.865 56.400 -0.024 0.000 0.871 568 E CB -0.097 29.587 29.700 -0.028 0.000 0.806 568 E HN 0.566 nan 8.360 nan 0.000 0.533 569 L N 0.087 121.294 121.223 -0.026 0.000 2.664 569 L HA 0.115 4.455 4.340 0.000 0.000 0.233 569 L C 0.383 177.243 176.870 -0.016 0.000 1.113 569 L CA -0.285 54.541 54.840 -0.024 0.000 0.896 569 L CB 0.205 42.245 42.059 -0.032 0.000 1.163 569 L HN 0.066 nan 8.230 nan 0.000 0.497 570 N N 1.162 119.853 118.700 -0.014 0.000 2.727 570 N HA -0.187 4.553 4.740 0.000 0.000 0.251 570 N C -0.634 174.873 175.510 -0.004 0.000 1.040 570 N CA 0.789 53.834 53.050 -0.008 0.000 0.712 570 N CB -0.619 37.865 38.487 -0.005 0.000 0.912 570 N HN 0.408 nan 8.380 nan 0.000 0.545 571 A N -0.781 122.035 122.820 -0.007 0.000 2.435 571 A HA 0.752 5.072 4.320 0.000 0.000 0.304 571 A C 1.113 178.700 177.584 0.006 0.000 1.064 571 A CA 0.219 52.256 52.037 0.000 0.000 0.727 571 A CB 1.098 20.095 19.000 -0.005 0.000 1.284 571 A HN 0.655 nan 8.150 nan 0.000 0.415 572 T N -2.045 112.520 114.554 0.019 0.000 2.969 572 T HA 0.170 4.520 4.350 0.000 0.000 0.250 572 T C 0.392 175.124 174.700 0.053 0.000 1.021 572 T CA 0.443 62.562 62.100 0.031 0.000 1.003 572 T CB -0.250 68.637 68.868 0.032 0.000 1.040 572 T HN 0.561 nan 8.240 nan 0.000 0.492 573 N N 1.361 120.098 118.700 0.061 0.000 2.501 573 N HA 0.228 4.968 4.740 0.000 0.000 0.245 573 N C 0.576 176.139 175.510 0.089 0.000 0.974 573 N CA -0.361 52.757 53.050 0.113 0.000 0.941 573 N CB 0.888 39.448 38.487 0.122 0.000 1.122 573 N HN 0.044 nan 8.380 nan 0.000 0.507 574 I N 3.957 124.559 120.570 0.053 0.000 2.614 574 I HA -0.224 3.946 4.170 0.000 0.000 0.258 574 I C 0.643 176.663 176.117 -0.162 0.000 1.189 574 I CA 1.178 62.405 61.300 -0.120 0.000 1.462 574 I CB -0.285 37.553 38.000 -0.270 0.000 1.092 574 I HN 0.662 nan 8.210 nan 0.000 0.442 575 Y N 0.760 121.037 120.300 -0.038 0.000 2.497 575 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 575 Y C 2.524 178.423 175.900 -0.001 0.000 1.137 575 Y CA 1.446 59.549 58.100 0.004 0.000 1.285 575 Y CB -0.441 38.066 38.460 0.078 0.000 0.991 575 Y HN 0.153 nan 8.280 nan 0.000 0.556 576 T N -0.851 113.777 114.554 0.123 0.000 2.818 576 T HA -0.094 4.256 4.350 0.000 0.000 0.246 576 T C 1.693 176.401 174.700 0.014 0.000 1.036 576 T CA 1.258 63.399 62.100 0.068 0.000 1.160 576 T CB -0.860 68.041 68.868 0.056 0.000 0.869 576 T HN 0.199 nan 8.240 nan 0.000 0.419 577 V N 1.163 121.068 119.914 -0.015 0.000 3.515 577 V HA 0.201 4.321 4.120 0.000 0.000 0.298 577 V C 1.810 177.856 176.094 -0.080 0.000 1.206 577 V CA 0.282 62.557 62.300 -0.042 0.000 1.253 577 V CB -1.643 30.151 31.823 -0.048 0.000 1.035 577 V HN 0.147 nan 8.190 nan 0.000 0.428 578 L N 2.913 124.083 121.223 -0.088 0.000 2.042 578 L HA -0.134 4.206 4.340 0.000 0.000 0.210 578 L C 2.262 179.064 176.870 -0.113 0.000 1.076 578 L CA 2.508 57.264 54.840 -0.140 0.000 0.749 578 L CB -0.692 41.291 42.059 -0.127 0.000 0.893 578 L HN 0.762 nan 8.230 nan 0.000 0.432 579 D N -1.858 118.499 120.400 -0.072 0.000 2.363 579 D HA -0.125 4.515 4.640 0.000 0.000 0.226 579 D C 1.284 177.549 176.300 -0.059 0.000 1.020 579 D CA 0.624 54.588 54.000 -0.060 0.000 0.892 579 D CB -0.263 40.515 40.800 -0.037 0.000 0.900 579 D HN 0.350 nan 8.370 nan 0.000 0.531 580 K N -0.063 120.297 120.400 -0.067 0.000 2.413 580 K HA 0.208 4.528 4.320 0.000 0.000 0.204 580 K C 0.017 176.570 176.600 -0.079 0.000 1.041 580 K CA -0.424 55.827 56.287 -0.061 0.000 1.082 580 K CB 1.245 33.715 32.500 -0.049 0.000 0.871 580 K HN 0.085 nan 8.250 nan 0.000 0.535 581 I N 3.081 123.589 120.570 -0.103 0.000 2.312 581 I HA 0.110 4.280 4.170 0.000 0.000 0.291 581 I C 0.115 176.165 176.117 -0.111 0.000 1.031 581 I CA -0.437 60.787 61.300 -0.127 0.000 1.293 581 I CB 0.642 38.534 38.000 -0.180 0.000 1.403 581 I HN -0.099 nan 8.210 nan 0.000 0.484 582 K N 7.292 127.632 120.400 -0.100 0.000 2.276 582 K HA 0.459 4.779 4.320 0.000 0.000 0.283 582 K C -0.353 176.194 176.600 -0.089 0.000 1.044 582 K CA -0.534 55.705 56.287 -0.080 0.000 0.944 582 K CB 1.549 34.009 32.500 -0.065 0.000 1.012 582 K HN 0.493 nan 8.250 nan 0.000 0.472 583 L N 3.200 124.381 121.223 -0.070 0.000 2.289 583 L HA 0.256 4.596 4.340 0.000 0.000 0.285 583 L C 0.252 177.095 176.870 -0.044 0.000 1.049 583 L CA -0.702 54.101 54.840 -0.061 0.000 0.804 583 L CB 0.855 42.887 42.059 -0.044 0.000 1.195 583 L HN 0.497 nan 8.230 nan 0.000 0.428 584 N N 0.929 119.603 118.700 -0.043 0.000 2.483 584 N HA 0.573 5.313 4.740 0.000 0.000 0.285 584 N C -0.278 175.224 175.510 -0.014 0.000 1.210 584 N CA -0.507 52.526 53.050 -0.028 0.000 0.931 584 N CB 1.476 39.944 38.487 -0.033 0.000 1.220 584 N HN 0.657 nan 8.380 nan 0.000 0.542 585 A N 0.239 123.055 122.820 -0.007 0.000 2.445 585 A HA 0.238 4.558 4.320 0.000 0.000 0.242 585 A C 0.392 177.979 177.584 0.004 0.000 1.075 585 A CA 0.156 52.194 52.037 0.002 0.000 0.777 585 A CB -0.177 18.826 19.000 0.004 0.000 1.013 585 A HN 0.776 nan 8.150 nan 0.000 0.493 586 K N -0.751 119.656 120.400 0.012 0.000 3.446 586 K HA -0.159 4.161 4.320 0.000 0.000 0.312 586 K C -0.078 176.540 176.600 0.030 0.000 1.329 586 K CA 1.216 57.516 56.287 0.020 0.000 0.935 586 K CB -1.725 30.784 32.500 0.015 0.000 1.281 586 K HN 0.796 nan 8.250 nan 0.000 0.457 587 M N 1.327 120.943 119.600 0.027 0.000 2.238 587 M HA 0.088 4.568 4.480 0.000 0.000 0.347 587 M C 0.033 176.383 176.300 0.084 0.000 1.173 587 M CA 0.439 55.762 55.300 0.039 0.000 1.147 587 M CB 0.471 33.078 32.600 0.012 0.000 1.547 587 M HN 0.007 nan 8.290 nan 0.000 0.455 588 N N 4.380 123.157 118.700 0.128 0.000 2.399 588 N HA 0.574 5.314 4.740 0.000 0.000 0.284 588 N C -1.369 174.297 175.510 0.260 0.000 1.025 588 N CA -0.254 52.896 53.050 0.166 0.000 0.885 588 N CB 1.655 40.238 38.487 0.160 0.000 1.339 588 N HN 0.534 nan 8.380 nan 0.000 0.487 589 I N 1.532 122.235 120.570 0.222 0.000 2.545 589 I HA 0.379 4.549 4.170 0.000 0.000 0.292 589 I C -0.897 175.246 176.117 0.044 0.000 1.040 589 I CA -0.992 60.459 61.300 0.252 0.000 1.068 589 I CB 2.456 40.669 38.000 0.356 0.000 1.251 589 I HN 0.158 nan 8.210 nan 0.000 0.424 590 L N 7.701 128.870 121.223 -0.092 0.000 2.345 590 L HA 0.573 4.913 4.340 0.000 0.000 0.274 590 L C -1.021 175.700 176.870 -0.249 0.000 0.999 590 L CA -0.016 54.724 54.840 -0.167 0.000 0.849 590 L CB 0.946 42.910 42.059 -0.158 0.000 1.220 590 L HN 0.401 nan 8.230 nan 0.000 0.422 591 I N 5.909 126.337 120.570 -0.236 0.000 2.359 591 I HA 0.457 4.627 4.170 0.000 0.000 0.284 591 I C -0.272 175.744 176.117 -0.169 0.000 1.018 591 I CA -0.518 60.609 61.300 -0.289 0.000 1.173 591 I CB 0.620 38.427 38.000 -0.322 0.000 1.326 591 I HN 0.591 nan 8.210 nan 0.000 0.462 592 R N 3.032 123.432 120.500 -0.167 0.000 2.740 592 R HA 0.488 4.828 4.340 0.000 0.000 0.282 592 R C -0.886 175.512 176.300 0.162 0.000 0.969 592 R CA -0.987 55.024 56.100 -0.148 0.000 0.918 592 R CB 1.741 31.724 30.300 -0.527 0.000 1.175 592 R HN 0.290 nan 8.270 nan 0.000 0.464 593 D N 1.826 122.383 120.400 0.261 0.000 2.434 593 D HA -0.022 4.618 4.640 0.000 0.000 0.252 593 D C 0.301 176.747 176.300 0.243 0.000 1.185 593 D CA 0.304 54.437 54.000 0.221 0.000 0.886 593 D CB 1.022 41.953 40.800 0.220 0.000 1.148 593 D HN 0.510 nan 8.370 nan 0.000 0.483 594 K N 3.154 123.580 120.400 0.044 0.000 2.362 594 K HA -0.073 4.247 4.320 0.000 0.000 0.200 594 K C 1.668 178.277 176.600 0.015 0.000 1.046 594 K CA 0.512 56.829 56.287 0.050 0.000 0.952 594 K CB 0.260 32.742 32.500 -0.030 0.000 0.753 594 K HN 0.400 nan 8.250 nan 0.000 0.466 595 R N -0.219 120.282 120.500 0.003 0.000 2.280 595 R HA 0.016 4.356 4.340 0.000 0.000 0.207 595 R C 0.118 176.174 176.300 -0.405 0.000 1.043 595 R CA 0.555 56.528 56.100 -0.212 0.000 1.006 595 R CB 0.052 30.168 30.300 -0.308 0.000 0.885 595 R HN -0.018 nan 8.270 nan 0.000 0.467 596 F N -0.538 119.309 119.950 -0.171 0.000 2.507 596 F HA 0.307 4.834 4.527 -0.000 0.000 0.327 596 F C 0.823 176.296 175.800 -0.544 0.000 1.068 596 F CA -1.047 56.750 58.000 -0.339 0.000 0.965 596 F CB 1.014 39.738 39.000 -0.460 0.000 1.192 596 F HN -0.112 nan 8.300 nan 0.000 0.476 597 H N 1.826 120.745 119.070 -0.252 0.000 2.548 597 H HA 0.275 4.831 4.556 0.000 0.000 0.331 597 H C -1.163 173.938 175.328 -0.378 0.000 1.093 597 H CA 0.010 55.940 56.048 -0.197 0.000 1.367 597 H CB 1.015 30.723 29.762 -0.089 0.000 1.455 597 H HN 0.536 nan 8.280 nan 0.000 0.519 598 Y N 0.727 121.112 120.300 0.142 0.000 2.598 598 Y HA 0.116 4.666 4.550 -0.000 0.000 0.340 598 Y C 0.563 176.502 175.900 0.066 0.000 1.038 598 Y CA -0.959 57.191 58.100 0.083 0.000 1.100 598 Y CB 1.255 39.740 38.460 0.041 0.000 1.281 598 Y HN 0.658 nan 8.280 nan 0.000 0.488 599 D N -0.663 119.864 120.400 0.213 0.000 2.589 599 D HA 0.300 4.940 4.640 0.000 0.000 0.268 599 D C 0.623 176.982 176.300 0.099 0.000 1.182 599 D CA -0.607 53.466 54.000 0.121 0.000 1.087 599 D CB 0.464 41.311 40.800 0.078 0.000 1.186 599 D HN 0.469 nan 8.370 nan 0.000 0.620 600 R N -1.188 119.348 120.500 0.061 0.000 2.148 600 R HA 0.011 4.351 4.340 0.000 0.000 0.227 600 R C 0.469 176.788 176.300 0.032 0.000 1.103 600 R CA 0.914 57.037 56.100 0.039 0.000 0.983 600 R CB -0.328 29.986 30.300 0.024 0.000 0.874 600 R HN 0.366 nan 8.270 nan 0.000 0.451 601 N N 0.702 119.428 118.700 0.043 0.000 2.276 601 N HA 0.030 4.770 4.740 0.000 0.000 0.212 601 N C -0.586 174.959 175.510 0.058 0.000 1.127 601 N CA 0.015 53.088 53.050 0.038 0.000 0.834 601 N CB 0.171 38.679 38.487 0.034 0.000 1.014 601 N HN 0.065 nan 8.380 nan 0.000 0.491 602 N N 0.490 119.232 118.700 0.070 0.000 2.727 602 N HA -0.199 4.541 4.740 0.000 0.000 0.249 602 N C -0.844 174.749 175.510 0.138 0.000 1.048 602 N CA 0.725 53.809 53.050 0.057 0.000 0.714 602 N CB -1.090 37.383 38.487 -0.024 0.000 0.959 602 N HN 0.425 nan 8.380 nan 0.000 0.544 603 I N 0.291 120.974 120.570 0.190 0.000 2.437 603 I HA 0.371 4.542 4.170 0.000 0.000 0.298 603 I C 0.989 177.230 176.117 0.207 0.000 0.984 603 I CA -0.888 60.513 61.300 0.167 0.000 1.214 603 I CB 1.587 39.636 38.000 0.081 0.000 1.365 603 I HN 0.097 nan 8.210 nan 0.000 0.469 604 A N 5.528 128.403 122.820 0.091 0.000 2.484 604 A HA 0.330 4.650 4.320 0.000 0.000 0.268 604 A C 0.595 178.143 177.584 -0.059 0.000 1.114 604 A CA -0.057 51.898 52.037 -0.137 0.000 0.780 604 A CB 0.061 18.924 19.000 -0.229 0.000 1.061 604 A HN 0.631 nan 8.150 nan 0.000 0.505 605 V N 2.340 122.220 119.914 -0.058 0.000 3.548 605 V HA 0.457 4.577 4.120 0.000 0.000 0.279 605 V C 1.102 177.195 176.094 -0.002 0.000 1.446 605 V CA 0.748 63.043 62.300 -0.007 0.000 1.023 605 V CB -0.285 31.544 31.823 0.010 0.000 0.820 605 V HN 1.226 nan 8.190 nan 0.000 0.438 606 G N -0.589 108.232 108.800 0.034 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 -1.714 173.279 174.900 0.154 0.000 1.286 606 G CA 0.250 45.372 45.100 0.038 0.000 0.825 606 G HN 0.644 nan 8.290 nan 0.000 0.479 607 A N -0.908 122.005 122.820 0.154 0.000 2.586 607 A HA 0.702 5.022 4.320 0.000 0.000 0.290 607 A C -1.776 175.904 177.584 0.160 0.000 1.086 607 A CA -0.612 51.472 52.037 0.079 0.000 0.665 607 A CB 1.175 20.021 19.000 -0.256 0.000 1.279 607 A HN 0.509 nan 8.150 nan 0.000 0.423 608 D N 0.898 121.311 120.400 0.021 0.000 2.345 608 D HA 0.185 4.825 4.640 0.000 0.000 0.247 608 D C 0.989 177.282 176.300 -0.011 0.000 1.108 608 D CA 0.018 54.047 54.000 0.049 0.000 0.894 608 D CB 1.227 42.005 40.800 -0.038 0.000 1.203 608 D HN 0.603 nan 8.370 nan 0.000 0.430 609 E N 0.801 121.004 120.200 0.006 0.000 2.114 609 E HA -0.222 4.128 4.350 0.000 0.000 0.199 609 E C 1.899 178.495 176.600 -0.005 0.000 1.008 609 E CA 1.662 58.063 56.400 0.001 0.000 0.810 609 E CB 0.060 29.762 29.700 0.005 0.000 0.739 609 E HN 0.460 nan 8.360 nan 0.000 0.456 610 S N 0.581 116.270 115.700 -0.020 0.000 2.370 610 S HA -0.146 4.324 4.470 0.000 0.000 0.226 610 S C 2.248 176.826 174.600 -0.035 0.000 1.033 610 S CA 1.306 59.491 58.200 -0.025 0.000 1.011 610 S CB -0.634 62.546 63.200 -0.034 0.000 0.852 610 S HN 0.056 nan 8.310 nan 0.000 0.457 611 V N 1.859 121.727 119.914 -0.076 0.000 2.307 611 V HA -0.123 3.997 4.120 0.000 0.000 0.245 611 V C 2.619 178.677 176.094 -0.060 0.000 1.045 611 V CA 1.527 63.756 62.300 -0.118 0.000 1.024 611 V CB -0.935 30.725 31.823 -0.271 0.000 0.651 611 V HN 0.433 nan 8.190 nan 0.000 0.449 612 V N -0.103 119.799 119.914 -0.019 0.000 2.343 612 V HA -0.273 3.847 4.120 0.000 0.000 0.247 612 V C 2.455 178.686 176.094 0.227 0.000 1.051 612 V CA 2.039 64.398 62.300 0.098 0.000 1.036 612 V CB -0.761 31.120 31.823 0.097 0.000 0.654 612 V HN 0.537 nan 8.190 nan 0.000 0.451 613 K N -0.139 120.339 120.400 0.130 0.000 2.026 613 K HA -0.231 4.089 4.320 0.000 0.000 0.208 613 K C 2.244 178.921 176.600 0.128 0.000 1.048 613 K CA 1.690 58.056 56.287 0.132 0.000 0.929 613 K CB -0.223 32.302 32.500 0.042 0.000 0.713 613 K HN 0.308 nan 8.250 nan 0.000 0.439 614 E N 0.985 121.219 120.200 0.057 0.000 2.160 614 E HA -0.131 4.219 4.350 0.000 0.000 0.195 614 E C 1.589 178.201 176.600 0.019 0.000 0.991 614 E CA 1.255 57.671 56.400 0.027 0.000 0.810 614 E CB -0.138 29.560 29.700 -0.004 0.000 0.742 614 E HN 0.325 nan 8.360 nan 0.000 0.466 615 A N -0.928 121.891 122.820 -0.003 0.000 2.216 615 A HA -0.113 4.207 4.320 0.000 0.000 0.214 615 A C 1.001 178.435 177.584 -0.250 0.000 1.160 615 A CA 1.342 53.307 52.037 -0.120 0.000 0.725 615 A CB -0.533 18.366 19.000 -0.168 0.000 0.784 615 A HN 0.352 nan 8.150 nan 0.000 0.472 616 H N -2.611 116.488 119.070 0.048 0.000 2.893 616 H HA 0.245 4.801 4.556 0.000 0.000 0.270 616 H C 1.545 176.900 175.328 0.045 0.000 1.095 616 H CA -0.008 56.072 56.048 0.053 0.000 1.186 616 H CB 0.293 30.096 29.762 0.069 0.000 1.562 616 H HN 0.384 nan 8.280 nan 0.000 0.536 617 R N 1.334 121.900 120.500 0.111 0.000 2.346 617 R HA -0.002 4.338 4.340 0.000 0.000 0.199 617 R C -0.439 175.893 176.300 0.053 0.000 1.015 617 R CA 0.532 56.672 56.100 0.067 0.000 1.058 617 R CB 0.167 30.487 30.300 0.033 0.000 0.921 617 R HN 0.355 nan 8.270 nan 0.000 0.475 618 E N 0.634 120.869 120.200 0.058 0.000 2.751 618 E HA 0.117 4.467 4.350 0.000 0.000 0.219 618 E C -1.185 175.451 176.600 0.059 0.000 1.060 618 E CA -0.390 56.037 56.400 0.044 0.000 0.893 618 E CB 1.621 31.335 29.700 0.024 0.000 1.300 618 E HN -0.007 nan 8.360 nan 0.000 0.433 619 V N 4.185 124.146 119.914 0.080 0.000 2.370 619 V HA 0.016 4.136 4.120 0.000 0.000 0.257 619 V C 1.472 177.604 176.094 0.064 0.000 1.064 619 V CA -0.184 62.174 62.300 0.097 0.000 0.975 619 V CB 0.134 32.060 31.823 0.172 0.000 1.067 619 V HN 0.649 nan 8.190 nan 0.000 0.485 620 I N 2.505 123.102 120.570 0.044 0.000 2.394 620 I HA 0.007 4.177 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 1.243 62.559 61.300 0.028 0.000 1.425 620 I CB -0.682 37.328 38.000 0.016 0.000 1.079 620 I HN 0.737 nan 8.210 nan 0.000 0.425 621 N N -0.058 118.660 118.700 0.029 0.000 2.636 621 N HA 0.210 4.950 4.740 0.000 0.000 0.261 621 N C -1.398 174.123 175.510 0.019 0.000 1.195 621 N CA -0.230 52.834 53.050 0.024 0.000 0.902 621 N CB 1.846 40.334 38.487 0.000 0.000 1.627 621 N HN -0.004 nan 8.380 nan 0.000 0.491 622 S N 0.076 115.794 115.700 0.031 0.000 2.548 622 S HA 0.903 5.373 4.470 0.000 0.000 0.276 622 S C -0.546 174.074 174.600 0.034 0.000 1.129 622 S CA -0.368 57.835 58.200 0.005 0.000 0.931 622 S CB 1.400 64.650 63.200 0.084 0.000 1.068 622 S HN 0.859 nan 8.310 nan 0.000 0.480 623 S N 0.439 116.155 115.700 0.027 0.000 3.070 623 S HA 0.575 5.045 4.470 0.000 0.000 0.320 623 S C 0.647 175.336 174.600 0.148 0.000 1.215 623 S CA -0.003 58.242 58.200 0.074 0.000 0.956 623 S CB 0.296 63.526 63.200 0.050 0.000 1.337 623 S HN 1.249 nan 8.310 nan 0.000 0.639 624 T N -1.623 113.025 114.554 0.156 0.000 3.107 624 T HA 0.349 4.699 4.350 0.000 0.000 0.249 624 T C 0.822 175.711 174.700 0.315 0.000 1.096 624 T CA 0.447 62.684 62.100 0.228 0.000 1.012 624 T CB -0.334 68.627 68.868 0.156 0.000 0.977 624 T HN 0.594 nan 8.240 nan 0.000 0.527 625 E N 0.632 120.943 120.200 0.186 0.000 2.364 625 E HA 0.448 4.798 4.350 0.000 0.000 0.196 625 E C 1.093 177.576 176.600 -0.196 0.000 0.990 625 E CA 0.123 56.599 56.400 0.127 0.000 0.886 625 E CB 0.598 30.366 29.700 0.113 0.000 0.866 625 E HN 0.667 nan 8.360 nan 0.000 0.493 626 G N 0.365 108.811 108.800 -0.590 0.000 2.356 626 G HA2 0.156 4.116 3.960 0.000 0.000 0.288 626 G HA3 0.156 4.116 3.960 0.000 0.000 0.288 626 G C -1.780 172.685 174.900 -0.725 0.000 1.302 626 G CA -1.060 43.117 45.100 -1.538 0.000 0.887 626 G HN -0.019 nan 8.290 nan 0.000 0.521 627 L N -0.140 120.662 121.223 -0.702 0.000 2.334 627 L HA 0.727 5.067 4.340 0.000 0.000 0.276 627 L C -0.636 176.212 176.870 -0.037 0.000 1.014 627 L CA -0.976 53.667 54.840 -0.328 0.000 0.815 627 L CB 1.877 43.693 42.059 -0.404 0.000 1.268 627 L HN 0.457 nan 8.230 nan 0.000 0.428 628 L N 4.027 125.278 121.223 0.046 0.000 2.335 628 L HA 0.486 4.826 4.340 0.000 0.000 0.268 628 L C -0.712 176.183 176.870 0.042 0.000 1.037 628 L CA 0.003 54.903 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 0.382 nan 8.230 nan 0.000 0.439 629 L N 3.149 124.392 121.223 0.034 0.000 2.416 629 L HA 0.481 4.821 4.340 0.000 0.000 0.263 629 L C 0.359 177.248 176.870 0.031 0.000 1.065 629 L CA -0.273 54.588 54.840 0.036 0.000 0.798 629 L CB 0.804 42.892 42.059 0.048 0.000 1.267 629 L HN 0.502 nan 8.230 nan 0.000 0.467 630 N N 0.105 118.818 118.700 0.022 0.000 2.851 630 N HA 0.483 5.223 4.740 0.000 0.000 0.248 630 N C -1.291 174.215 175.510 -0.006 0.000 1.221 630 N CA -0.153 52.904 53.050 0.012 0.000 0.847 630 N CB 0.218 38.712 38.487 0.011 0.000 1.150 630 N HN 0.392 nan 8.380 nan 0.000 0.507 631 I N -0.186 120.376 120.570 -0.014 0.000 2.428 631 I HA 0.194 4.364 4.170 0.000 0.000 0.296 631 I C 0.363 176.467 176.117 -0.021 0.000 0.985 631 I CA -0.937 60.331 61.300 -0.053 0.000 1.260 631 I CB 0.990 38.944 38.000 -0.077 0.000 1.389 631 I HN 0.286 nan 8.210 nan 0.000 0.484 632 D N 5.994 126.381 120.400 -0.022 0.000 2.426 632 D HA -0.050 4.590 4.640 0.000 0.000 0.261 632 D C 1.081 177.391 176.300 0.016 0.000 1.245 632 D CA 0.141 54.145 54.000 0.007 0.000 0.917 632 D CB 0.841 41.656 40.800 0.026 0.000 1.123 632 D HN 0.325 nan 8.370 nan 0.000 0.508 633 K N 3.162 123.573 120.400 0.018 0.000 2.293 633 K HA -0.172 4.148 4.320 0.000 0.000 0.204 633 K C 0.800 177.411 176.600 0.019 0.000 1.045 633 K CA 1.057 57.357 56.287 0.021 0.000 0.933 633 K CB 0.089 32.601 32.500 0.019 0.000 0.736 633 K HN 0.514 nan 8.250 nan 0.000 0.463 634 D N 0.548 120.957 120.400 0.015 0.000 2.216 634 D HA 0.057 4.697 4.640 0.000 0.000 0.208 634 D C 2.106 178.406 176.300 0.000 0.000 0.960 634 D CA 0.327 54.323 54.000 -0.006 0.000 0.861 634 D CB -0.108 40.678 40.800 -0.024 0.000 0.985 634 D HN 0.118 nan 8.370 nan 0.000 0.493 635 I N 1.603 122.205 120.570 0.053 0.000 2.286 635 I HA -0.209 3.961 4.170 0.000 0.000 0.248 635 I C 1.816 177.991 176.117 0.097 0.000 1.115 635 I CA 0.802 62.181 61.300 0.131 0.000 1.392 635 I CB -0.082 38.001 38.000 0.138 0.000 1.065 635 I HN -0.025 nan 8.210 nan 0.000 0.418 636 R N 1.612 122.148 120.500 0.060 0.000 2.858 636 R HA -0.049 4.291 4.340 0.000 0.000 0.228 636 R C 0.747 177.076 176.300 0.047 0.000 1.471 636 R CA 0.467 56.607 56.100 0.066 0.000 1.342 636 R CB -0.443 29.901 30.300 0.072 0.000 1.152 636 R HN 0.313 nan 8.270 nan 0.000 0.521 637 K N 0.840 121.263 120.400 0.037 0.000 2.374 637 K HA 0.188 4.508 4.320 0.000 0.000 0.202 637 K C 0.895 177.506 176.600 0.018 0.000 1.040 637 K CA 0.009 56.306 56.287 0.017 0.000 1.085 637 K CB 0.662 33.158 32.500 -0.007 0.000 0.873 637 K HN 0.401 nan 8.250 nan 0.000 0.539 638 I N -2.084 118.511 120.570 0.041 0.000 3.947 638 I HA 0.279 4.449 4.170 0.000 0.000 0.327 638 I C -0.836 175.292 176.117 0.018 0.000 1.519 638 I CA -0.570 60.755 61.300 0.041 0.000 1.122 638 I CB 0.405 38.464 38.000 0.099 0.000 1.146 638 I HN -0.212 nan 8.210 nan 0.000 0.442 639 L N 1.416 122.637 121.223 -0.003 0.000 2.342 639 L HA 0.416 4.756 4.340 0.000 0.000 0.276 639 L C 1.376 178.186 176.870 -0.101 0.000 0.997 639 L CA 0.032 54.825 54.840 -0.078 0.000 0.838 639 L CB 1.885 43.881 42.059 -0.106 0.000 1.224 639 L HN 0.219 nan 8.230 nan 0.000 0.416 640 S N 1.006 116.651 115.700 -0.091 0.000 2.436 640 S HA 0.452 4.922 4.470 0.000 0.000 0.228 640 S C 0.788 175.335 174.600 -0.088 0.000 1.014 640 S CA 0.534 58.714 58.200 -0.033 0.000 0.950 640 S CB 0.120 63.357 63.200 0.062 0.000 0.784 640 S HN 0.869 nan 8.310 nan 0.000 0.504 641 G N -0.997 107.666 108.800 -0.228 0.000 2.315 641 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 641 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 641 G C -2.196 172.444 174.900 -0.433 0.000 1.300 641 G CA -1.009 43.931 45.100 -0.266 0.000 0.843 641 G HN 0.180 nan 8.290 nan 0.000 0.527 642 Y N -0.762 119.553 120.300 0.026 0.000 2.446 642 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 642 Y C 0.452 176.379 175.900 0.044 0.000 0.984 642 Y CA -0.808 57.316 58.100 0.039 0.000 1.058 642 Y CB 2.260 40.740 38.460 0.033 0.000 1.220 642 Y HN 0.408 nan 8.280 nan 0.000 0.455 643 I N 3.588 124.297 120.570 0.233 0.000 2.321 643 I HA 0.355 4.525 4.170 0.000 0.000 0.291 643 I C -0.844 175.396 176.117 0.206 0.000 0.998 643 I CA -0.802 60.587 61.300 0.149 0.000 1.227 643 I CB 0.974 39.006 38.000 0.054 0.000 1.368 643 I HN 0.258 nan 8.210 nan 0.000 0.466 644 V N 6.629 126.609 119.914 0.110 0.000 2.472 644 V HA 0.443 4.563 4.120 0.000 0.000 0.290 644 V C -0.034 176.049 176.094 -0.018 0.000 1.037 644 V CA -0.406 61.904 62.300 0.017 0.000 0.908 644 V CB 1.476 33.223 31.823 -0.127 0.000 0.985 644 V HN 0.881 nan 8.190 nan 0.000 0.454 645 E N 4.595 124.788 120.200 -0.012 0.000 2.413 645 E HA 0.716 5.066 4.350 0.000 0.000 0.277 645 E C -1.755 174.814 176.600 -0.052 0.000 0.958 645 E CA -0.959 55.432 56.400 -0.016 0.000 0.779 645 E CB 2.408 32.140 29.700 0.052 0.000 1.278 645 E HN 0.489 nan 8.360 nan 0.000 0.456 646 I N 1.012 121.535 120.570 -0.078 0.000 2.530 646 I HA 0.393 4.563 4.170 0.000 0.000 0.297 646 I C -0.469 175.577 176.117 -0.118 0.000 1.011 646 I CA -0.874 60.364 61.300 -0.103 0.000 1.107 646 I CB 2.051 39.962 38.000 -0.148 0.000 1.285 646 I HN 0.621 nan 8.210 nan 0.000 0.436 647 E N 4.391 124.531 120.200 -0.101 0.000 2.176 647 E HA 0.150 4.500 4.350 0.000 0.000 0.267 647 E C -1.213 175.302 176.600 -0.142 0.000 0.893 647 E CA -0.701 55.648 56.400 -0.084 0.000 0.761 647 E CB 1.556 31.261 29.700 0.008 0.000 1.133 647 E HN 0.507 nan 8.360 nan 0.000 0.409 648 D N 2.366 122.648 120.400 -0.197 0.000 2.399 648 D HA -0.057 4.583 4.640 0.000 0.000 0.241 648 D C 1.150 177.560 176.300 0.184 0.000 1.133 648 D CA 0.285 54.209 54.000 -0.127 0.000 0.890 648 D CB 1.546 42.287 40.800 -0.099 0.000 1.201 648 D HN 0.632 nan 8.370 nan 0.000 0.432 649 T N 0.588 115.391 114.554 0.416 0.000 2.918 649 T HA -0.234 4.116 4.350 0.000 0.000 0.271 649 T C 1.383 176.154 174.700 0.120 0.000 1.104 649 T CA 1.618 63.850 62.100 0.219 0.000 1.114 649 T CB 0.020 68.971 68.868 0.138 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 0.336 4.686 4.350 0.000 0.000 0.198 650 E C 1.528 178.151 176.600 0.038 0.000 0.961 650 E CA 0.569 57.004 56.400 0.059 0.000 0.905 650 E CB 0.041 29.771 29.700 0.050 0.000 0.884 650 E HN 0.576 nan 8.360 nan 0.000 0.491 651 G N 0.487 109.305 108.800 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 -0.146 174.746 174.900 -0.013 0.000 0.980 651 G CA -0.331 44.776 45.100 0.011 0.000 0.848 651 G HN 0.091 nan 8.290 nan 0.000 0.591 652 L N 1.033 122.236 121.223 -0.033 0.000 2.483 652 L HA 0.388 4.728 4.340 0.000 0.000 0.275 652 L C 0.206 177.031 176.870 -0.075 0.000 1.220 652 L CA 0.162 54.967 54.840 -0.059 0.000 0.833 652 L CB 0.580 42.589 42.059 -0.084 0.000 1.102 652 L HN -0.085 nan 8.230 nan 0.000 0.490 653 K N 3.371 123.731 120.400 -0.067 0.000 2.616 653 K HA 0.238 4.559 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 -0.296 55.953 56.287 -0.064 0.000 0.942 653 K CB 1.746 34.217 32.500 -0.048 0.000 1.153 653 K HN 0.496 nan 8.250 nan 0.000 0.452 654 E N 3.425 123.574 120.200 -0.086 0.000 2.035 654 E HA 0.169 4.519 4.350 0.000 0.000 0.271 654 E C -0.735 175.826 176.600 -0.064 0.000 0.953 654 E CA -0.596 55.760 56.400 -0.074 0.000 0.777 654 E CB 0.981 30.630 29.700 -0.086 0.000 1.104 654 E HN 0.135 nan 8.360 nan 0.000 0.408 655 V N 6.935 126.815 119.914 -0.056 0.000 2.439 655 V HA -0.020 4.100 4.120 0.000 0.000 0.271 655 V C 1.513 177.586 176.094 -0.035 0.000 1.040 655 V CA -0.366 61.903 62.300 -0.051 0.000 1.002 655 V CB 0.457 32.243 31.823 -0.062 0.000 1.000 655 V HN 0.762 nan 8.190 nan 0.000 0.477 656 I N 4.475 125.024 120.570 -0.034 0.000 2.072 656 I HA -0.111 4.059 4.170 0.000 0.000 0.235 656 I C 1.427 177.555 176.117 0.018 0.000 1.058 656 I CA 1.254 62.547 61.300 -0.012 0.000 1.320 656 I CB -1.053 36.930 38.000 -0.028 0.000 1.047 656 I HN 0.849 nan 8.210 nan 0.000 0.397 657 N N 1.798 120.510 118.700 0.020 0.000 3.124 657 N HA -0.008 4.732 4.740 0.000 0.000 0.284 657 N C -0.231 175.248 175.510 -0.051 0.000 1.209 657 N CA -0.074 52.978 53.050 0.003 0.000 1.149 657 N CB -0.311 38.173 38.487 -0.006 0.000 1.434 657 N HN 0.139 nan 8.380 nan 0.000 0.529 658 D N 1.091 121.471 120.400 -0.033 0.000 3.038 658 D HA 0.147 4.787 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 -0.073 40.712 40.800 -0.026 0.000 1.089 658 D HN 0.358 nan 8.370 nan 0.000 0.464 659 R N 0.090 120.551 120.500 -0.065 0.000 2.673 659 R HA 0.105 4.445 4.340 0.000 0.000 0.281 659 R C 0.792 177.043 176.300 -0.083 0.000 0.991 659 R CA -0.785 55.287 56.100 -0.047 0.000 0.896 659 R CB 1.153 31.393 30.300 -0.100 0.000 1.201 659 R HN 0.140 nan 8.270 nan 0.000 0.457 660 Y N 0.514 120.767 120.300 -0.079 0.000 2.298 660 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 660 Y C 0.787 176.693 175.900 0.009 0.000 1.164 660 Y CA 1.675 59.732 58.100 -0.072 0.000 1.229 660 Y CB -0.123 38.275 38.460 -0.104 0.000 0.977 660 Y HN 0.515 nan 8.280 nan 0.000 0.538 661 D N -0.280 119.613 120.400 -0.845 0.000 2.525 661 D HA 0.140 4.780 4.640 0.000 0.000 0.229 661 D C 0.157 176.157 176.300 -0.499 0.000 1.202 661 D CA -0.011 53.617 54.000 -0.619 0.000 0.828 661 D CB -0.462 39.809 40.800 -0.883 0.000 1.008 661 D HN 0.531 nan 8.370 nan 0.000 0.493 662 M N 0.427 119.701 119.600 -0.544 0.000 3.004 662 M HA 0.302 4.782 4.480 0.000 0.000 0.365 662 M C 0.419 176.258 176.300 -0.768 0.000 1.317 662 M CA -0.066 54.603 55.300 -1.053 0.000 0.821 662 M CB 0.938 32.935 32.600 -1.006 0.000 1.387 662 M HN -0.024 nan 8.290 nan 0.000 0.501 663 L N 0.200 121.194 121.223 -0.382 0.000 2.515 663 L HA 0.118 4.458 4.340 0.000 0.000 0.223 663 L C 1.131 177.966 176.870 -0.059 0.000 1.079 663 L CA 0.015 54.765 54.840 -0.151 0.000 0.857 663 L CB -0.109 41.923 42.059 -0.045 0.000 1.050 663 L HN 0.498 nan 8.230 nan 0.000 0.476 664 N N 2.680 121.337 118.700 -0.071 0.000 3.027 664 N HA -0.055 4.685 4.740 0.000 0.000 0.309 664 N C 0.622 176.222 175.510 0.150 0.000 1.222 664 N CA 0.236 53.303 53.050 0.029 0.000 1.187 664 N CB -0.224 38.259 38.487 -0.006 0.000 1.458 664 N HN 0.570 nan 8.380 nan 0.000 0.535 665 I N -2.942 117.720 120.570 0.153 0.000 4.018 665 I HA 0.196 4.366 4.170 0.000 0.000 0.337 665 I C -0.138 175.995 176.117 0.027 0.000 1.327 665 I CA -0.522 60.856 61.300 0.130 0.000 1.100 665 I CB 0.011 38.102 38.000 0.152 0.000 1.025 665 I HN 0.175 nan 8.210 nan 0.000 0.396 666 S N 1.880 117.646 115.700 0.111 0.000 2.423 666 S HA 0.583 5.053 4.470 0.000 0.000 0.317 666 S C 0.175 174.825 174.600 0.084 0.000 1.065 666 S CA -0.437 57.822 58.200 0.099 0.000 1.111 666 S CB 0.840 64.259 63.200 0.365 0.000 0.968 666 S HN 0.427 nan 8.310 nan 0.000 0.474 667 S N 3.443 119.181 115.700 0.062 0.000 2.758 667 S HA 0.798 5.268 4.470 0.000 0.000 0.292 667 S C -0.667 173.994 174.600 0.103 0.000 1.131 667 S CA -0.953 57.300 58.200 0.089 0.000 0.997 667 S CB 0.783 64.048 63.200 0.108 0.000 1.111 667 S HN 0.706 nan 8.310 nan 0.000 0.552 668 L N 0.742 122.014 121.223 0.082 0.000 2.356 668 L HA 0.716 5.056 4.340 0.000 0.000 0.277 668 L C 0.363 177.265 176.870 0.052 0.000 0.996 668 L CA -0.398 54.484 54.840 0.069 0.000 0.822 668 L CB 1.071 43.159 42.059 0.050 0.000 1.256 668 L HN 1.058 nan 8.230 nan 0.000 0.413 669 R N 2.732 123.260 120.500 0.047 0.000 2.649 669 R HA 0.322 4.662 4.340 0.000 0.000 0.270 669 R C 0.841 177.145 176.300 0.006 0.000 1.105 669 R CA 0.512 56.621 56.100 0.016 0.000 1.193 669 R CB -0.515 29.783 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 -0.007 0.000 2.436 670 Q HA -0.076 4.264 4.340 0.000 0.000 0.209 670 Q C -0.061 175.934 176.000 -0.007 0.000 0.965 670 Q CA 1.348 57.146 55.803 -0.008 0.000 0.910 670 Q CB 0.365 29.095 28.738 -0.014 0.000 0.980 670 Q HN 0.830 nan 8.270 nan 0.000 0.491 671 D N -0.212 120.183 120.400 -0.009 0.000 2.395 671 D HA 0.146 4.786 4.640 0.000 0.000 0.226 671 D C 0.934 177.235 176.300 0.000 0.000 1.146 671 D CA 0.275 54.271 54.000 -0.007 0.000 0.830 671 D CB 0.078 40.870 40.800 -0.013 0.000 0.958 671 D HN 0.391 nan 8.370 nan 0.000 0.501 672 G N 0.583 109.387 108.800 0.006 0.000 2.155 672 G HA2 -0.331 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 0.097 175.008 174.900 0.019 0.000 0.983 672 G CA 0.182 45.289 45.100 0.013 0.000 0.676 672 G HN 0.456 nan 8.290 nan 0.000 0.528 673 K N 1.216 121.628 120.400 0.020 0.000 2.211 673 K HA 0.446 4.766 4.320 0.000 0.000 0.275 673 K C 0.281 176.915 176.600 0.056 0.000 1.024 673 K CA -0.310 55.994 56.287 0.029 0.000 0.887 673 K CB 1.013 33.524 32.500 0.017 0.000 1.084 673 K HN 0.117 nan 8.250 nan 0.000 0.463 674 T N 2.967 117.559 114.554 0.063 0.000 2.919 674 T HA 0.153 4.503 4.350 0.000 0.000 0.302 674 T C -0.661 174.113 174.700 0.125 0.000 1.031 674 T CA 0.085 62.237 62.100 0.087 0.000 1.127 674 T CB 0.073 68.987 68.868 0.076 0.000 0.952 674 T HN 0.334 nan 8.240 nan 0.000 0.540 675 F N 4.125 124.045 119.950 -0.050 0.000 2.539 675 F HA 0.560 5.087 4.527 0.000 0.000 0.328 675 F C -1.110 174.613 175.800 -0.128 0.000 1.148 675 F CA -1.570 56.365 58.000 -0.107 0.000 0.940 675 F CB 0.638 39.579 39.000 -0.099 0.000 1.194 675 F HN 0.422 nan 8.300 nan 0.000 0.438 676 I N 5.181 125.243 120.570 -0.847 0.000 2.325 676 I HA 0.165 4.335 4.170 0.000 0.000 0.291 676 I C -0.619 174.672 176.117 -1.377 0.000 1.019 676 I CA -0.332 60.444 61.300 -0.872 0.000 1.302 676 I CB 0.925 38.517 38.000 -0.679 0.000 1.401 676 I HN 0.512 nan 8.210 nan 0.000 0.485 677 D N 5.623 125.433 120.400 -0.984 0.000 2.274 677 D HA 0.252 4.892 4.640 0.000 0.000 0.239 677 D C 0.425 176.608 176.300 -0.196 0.000 1.104 677 D CA -0.219 53.346 54.000 -0.725 0.000 0.840 677 D CB 0.850 41.452 40.800 -0.331 0.000 1.100 677 D HN 0.201 nan 8.370 nan 0.000 0.477 678 F N 2.317 122.187 119.950 -0.134 0.000 2.270 678 F HA 0.109 4.636 4.527 0.000 0.000 0.295 678 F C 2.010 177.812 175.800 0.003 0.000 1.087 678 F CA 0.567 58.538 58.000 -0.048 0.000 1.365 678 F CB -0.487 38.489 39.000 -0.039 0.000 1.056 678 F HN 0.394 nan 8.300 nan 0.000 0.506 679 K N 0.457 120.972 120.400 0.191 0.000 2.515 679 K HA -0.158 4.162 4.320 0.000 0.000 0.196 679 K C 1.841 178.472 176.600 0.052 0.000 1.038 679 K CA 0.650 57.007 56.287 0.117 0.000 0.967 679 K CB -0.028 32.531 32.500 0.098 0.000 0.780 679 K HN 0.204 nan 8.250 nan 0.000 0.483 680 K N 0.679 121.101 120.400 0.037 0.000 1.965 680 K HA -0.133 4.187 4.320 0.000 0.000 0.214 680 K C 0.768 177.250 176.600 -0.198 0.000 1.042 680 K CA 1.400 57.630 56.287 -0.095 0.000 0.950 680 K CB -0.060 32.396 32.500 -0.074 0.000 0.733 680 K HN 0.056 nan 8.250 nan 0.000 0.441 681 Y N 0.954 121.275 120.300 0.036 0.000 2.596 681 Y HA 0.148 4.698 4.550 0.000 0.000 0.316 681 Y C 0.754 176.670 175.900 0.027 0.000 1.156 681 Y CA -0.644 57.470 58.100 0.023 0.000 1.300 681 Y CB -0.100 38.367 38.460 0.012 0.000 1.130 681 Y HN 0.236 nan 8.280 nan 0.000 0.518 682 N N 0.176 118.943 118.700 0.111 0.000 2.605 682 N HA 0.036 4.776 4.740 0.000 0.000 0.277 682 N C -0.162 175.377 175.510 0.048 0.000 1.355 682 N CA 0.258 53.358 53.050 0.083 0.000 0.849 682 N CB 0.251 38.789 38.487 0.085 0.000 1.111 682 N HN -0.100 nan 8.380 nan 0.000 0.441 683 D N 0.303 120.727 120.400 0.039 0.000 2.755 683 D HA 0.234 4.874 4.640 0.000 0.000 0.257 683 D C -0.447 175.861 176.300 0.013 0.000 1.291 683 D CA -0.022 53.990 54.000 0.021 0.000 0.836 683 D CB -0.076 40.736 40.800 0.020 0.000 1.059 683 D HN 0.421 nan 8.370 nan 0.000 0.486 684 K N -0.001 120.403 120.400 0.008 0.000 3.020 684 K HA -0.200 4.120 4.320 0.000 0.000 0.266 684 K C -0.408 176.208 176.600 0.027 0.000 1.067 684 K CA 0.633 56.925 56.287 0.008 0.000 0.780 684 K CB -1.241 31.254 32.500 -0.009 0.000 1.220 684 K HN 0.351 nan 8.250 nan 0.000 0.483 685 L N -0.461 120.788 121.223 0.044 0.000 2.354 685 L HA 0.498 4.838 4.340 0.000 0.000 0.269 685 L C -2.119 174.804 176.870 0.088 0.000 1.005 685 L CA -2.559 52.313 54.840 0.055 0.000 0.819 685 L CB 1.340 43.425 42.059 0.044 0.000 1.311 685 L HN -0.235 nan 8.230 nan 0.000 0.423 686 P HA -0.007 nan 4.420 nan 0.000 0.272 686 P C -0.772 176.618 177.300 0.151 0.000 1.243 686 P CA -0.273 62.907 63.100 0.133 0.000 0.803 686 P CB 0.533 32.304 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 0.286 4.626 4.340 0.000 0.000 0.287 687 L C -0.535 176.422 176.870 0.145 0.000 1.073 687 L CA -0.710 54.206 54.840 0.127 0.000 0.822 687 L CB -0.267 41.826 42.059 0.056 0.000 1.186 687 L HN 0.290 nan 8.230 nan 0.000 0.436 688 Y N 6.531 126.855 120.300 0.039 0.000 2.313 688 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 688 Y C -0.653 175.283 175.900 0.061 0.000 1.071 688 Y CA -0.740 57.390 58.100 0.049 0.000 1.169 688 Y CB 0.745 39.231 38.460 0.043 0.000 1.192 688 Y HN 0.392 nan 8.280 nan 0.000 0.487 689 I N 5.846 126.029 120.570 -0.645 0.000 2.418 689 I HA 0.145 4.315 4.170 0.000 0.000 0.287 689 I C 0.746 176.478 176.117 -0.643 0.000 1.008 689 I CA -0.592 60.413 61.300 -0.492 0.000 1.104 689 I CB 1.986 39.919 38.000 -0.113 0.000 1.264 689 I HN 0.744 nan 8.210 nan 0.000 0.438 690 S N 4.739 120.192 115.700 -0.412 0.000 2.595 690 S HA -0.034 4.436 4.470 0.000 0.000 0.235 690 S C 0.400 174.940 174.600 -0.100 0.000 0.974 690 S CA 0.777 58.892 58.200 -0.142 0.000 0.942 690 S CB -0.413 62.888 63.200 0.168 0.000 0.766 690 S HN 0.754 nan 8.310 nan 0.000 0.536 691 N N -0.380 118.198 118.700 -0.203 0.000 2.999 691 N HA 0.293 5.033 4.740 0.000 0.000 0.244 691 N C -3.043 172.299 175.510 -0.279 0.000 1.106 691 N CA -1.243 51.569 53.050 -0.397 0.000 1.018 691 N CB 1.267 39.194 38.487 -0.932 0.000 1.600 691 N HN -0.268 nan 8.380 nan 0.000 0.621 692 P HA 0.019 nan 4.420 nan 0.000 0.234 692 P C 0.111 177.480 177.300 0.115 0.000 1.162 692 P CA 0.875 63.988 63.100 0.022 0.000 0.759 692 P CB 0.228 31.951 31.700 0.038 0.000 0.813 693 N N -2.358 116.314 118.700 -0.048 0.000 2.299 693 N HA 0.017 4.757 4.740 0.000 0.000 0.187 693 N C 0.076 175.615 175.510 0.048 0.000 1.099 693 N CA 0.047 53.117 53.050 0.034 0.000 0.867 693 N CB -0.280 38.173 38.487 -0.057 0.000 0.974 693 N HN 0.301 nan 8.380 nan 0.000 0.477 694 Y N 1.606 121.923 120.300 0.029 0.000 2.465 694 Y HA 0.078 4.628 4.550 0.000 0.000 0.331 694 Y C 0.771 176.667 175.900 -0.006 0.000 1.102 694 Y CA -0.570 57.529 58.100 -0.003 0.000 1.358 694 Y CB 0.624 39.061 38.460 -0.037 0.000 1.213 694 Y HN -0.319 nan 8.280 nan 0.000 0.525 695 K N 2.419 122.919 120.400 0.165 0.000 2.295 695 K HA 0.300 4.620 4.320 0.000 0.000 0.270 695 K C -0.890 175.747 176.600 0.061 0.000 1.011 695 K CA -0.447 55.885 56.287 0.076 0.000 0.953 695 K CB 0.952 33.476 32.500 0.041 0.000 0.956 695 K HN 0.324 nan 8.250 nan 0.000 0.477 696 V N 3.940 123.899 119.914 0.076 0.000 2.328 696 V HA 0.168 4.288 4.120 0.000 0.000 0.278 696 V C -0.633 175.533 176.094 0.119 0.000 1.021 696 V CA -0.971 61.361 62.300 0.052 0.000 0.838 696 V CB 1.000 32.856 31.823 0.054 0.000 0.999 696 V HN 0.696 nan 8.190 nan 0.000 0.447 697 N N 3.436 122.160 118.700 0.041 0.000 2.399 697 N HA 0.661 5.401 4.740 0.000 0.000 0.295 697 N C -0.808 174.703 175.510 0.001 0.000 1.048 697 N CA -0.360 52.703 53.050 0.023 0.000 0.886 697 N CB 2.304 40.809 38.487 0.030 0.000 1.185 697 N HN 0.366 nan 8.380 nan 0.000 0.487 698 V N 2.751 122.625 119.914 -0.066 0.000 2.487 698 V HA 0.436 4.556 4.120 0.000 0.000 0.298 698 V C -1.055 174.949 176.094 -0.149 0.000 1.028 698 V CA -0.641 61.651 62.300 -0.013 0.000 0.860 698 V CB 0.607 32.418 31.823 -0.020 0.000 0.991 698 V HN 0.535 nan 8.190 nan 0.000 0.427 699 Y N 2.164 122.520 120.300 0.093 0.000 2.487 699 Y HA 0.796 5.346 4.550 0.000 0.000 0.337 699 Y C 0.460 176.459 175.900 0.165 0.000 1.076 699 Y CA -0.786 57.362 58.100 0.081 0.000 1.115 699 Y CB 1.990 40.470 38.460 0.032 0.000 1.235 699 Y HN 0.688 nan 8.280 nan 0.000 0.468 700 A N 1.387 124.337 122.820 0.216 0.000 2.325 700 A HA 0.768 5.088 4.320 0.000 0.000 0.333 700 A C -1.353 176.211 177.584 -0.033 0.000 1.155 700 A CA -0.696 51.360 52.037 0.031 0.000 0.814 700 A CB 0.791 19.803 19.000 0.020 0.000 1.206 700 A HN 0.513 nan 8.150 nan 0.000 0.482 701 V N 2.813 122.637 119.914 -0.149 0.000 2.326 701 V HA 0.349 4.469 4.120 0.000 0.000 0.281 701 V C 0.567 176.602 176.094 -0.099 0.000 1.015 701 V CA -0.345 61.897 62.300 -0.096 0.000 0.823 701 V CB 0.760 32.533 31.823 -0.084 0.000 1.009 701 V HN 1.046 nan 8.190 nan 0.000 0.436 702 T N 1.442 115.953 114.554 -0.071 0.000 2.926 702 T HA 0.229 4.579 4.350 0.000 0.000 0.307 702 T C 1.179 175.844 174.700 -0.058 0.000 1.059 702 T CA -0.454 61.611 62.100 -0.059 0.000 1.122 702 T CB 1.135 69.963 68.868 -0.067 0.000 0.972 702 T HN 0.592 nan 8.240 nan 0.000 0.545 703 K N 1.375 121.752 120.400 -0.039 0.000 2.034 703 K HA -0.255 4.065 4.320 0.000 0.000 0.214 703 K C 2.377 178.947 176.600 -0.050 0.000 1.051 703 K CA 2.339 58.607 56.287 -0.031 0.000 0.931 703 K CB -0.304 32.190 32.500 -0.011 0.000 0.715 703 K HN 0.938 nan 8.250 nan 0.000 0.446 704 E N 0.520 120.686 120.200 -0.057 0.000 2.267 704 E HA -0.188 4.162 4.350 0.000 0.000 0.197 704 E C 1.077 177.627 176.600 -0.083 0.000 0.998 704 E CA 1.226 57.585 56.400 -0.068 0.000 0.830 704 E CB -0.134 29.514 29.700 -0.086 0.000 0.751 704 E HN 0.242 nan 8.360 nan 0.000 0.491 705 N N 0.819 119.465 118.700 -0.090 0.000 2.205 705 N HA 0.000 4.740 4.740 0.000 0.000 0.201 705 N C -0.137 175.315 175.510 -0.096 0.000 1.128 705 N CA 0.780 53.774 53.050 -0.093 0.000 0.867 705 N CB 1.030 39.462 38.487 -0.092 0.000 0.996 705 N HN 0.319 nan 8.380 nan 0.000 0.503 706 T N -0.617 113.875 114.554 -0.103 0.000 2.889 706 T HA 0.542 4.892 4.350 0.000 0.000 0.291 706 T C 0.333 174.921 174.700 -0.187 0.000 0.995 706 T CA -0.569 61.448 62.100 -0.139 0.000 1.092 706 T CB 0.839 69.624 68.868 -0.140 0.000 0.954 706 T HN -0.049 nan 8.240 nan 0.000 0.506 707 I N 4.172 124.617 120.570 -0.208 0.000 2.392 707 I HA 0.330 4.500 4.170 0.000 0.000 0.295 707 I C 1.134 177.084 176.117 -0.278 0.000 0.985 707 I CA -1.094 60.077 61.300 -0.216 0.000 1.221 707 I CB 1.685 39.574 38.000 -0.185 0.000 1.366 707 I HN 0.763 nan 8.210 nan 0.000 0.467 708 I N 0.865 121.280 120.570 -0.259 0.000 4.082 708 I HA 0.397 4.567 4.170 0.000 0.000 0.337 708 I C -0.092 175.949 176.117 -0.126 0.000 1.352 708 I CA -0.162 61.025 61.300 -0.188 0.000 1.097 708 I CB -0.121 37.767 38.000 -0.186 0.000 1.048 708 I HN 0.559 nan 8.210 nan 0.000 0.393 709 N N 0.642 119.106 118.700 -0.394 0.000 2.494 709 N HA 0.480 5.220 4.740 0.000 0.000 0.270 709 N C -2.853 172.125 175.510 -0.886 0.000 1.285 709 N CA -1.374 51.343 53.050 -0.554 0.000 0.812 709 N CB 2.056 40.350 38.487 -0.321 0.000 1.557 709 N HN -0.192 nan 8.380 nan 0.000 0.487 710 P HA 0.087 nan 4.420 nan 0.000 0.268 710 P C -0.463 176.634 177.300 -0.338 0.000 1.208 710 P CA 0.135 62.903 63.100 -0.552 0.000 0.777 710 P CB 0.585 32.118 31.700 -0.280 0.000 0.875 711 S N 1.266 116.814 115.700 -0.254 0.000 2.602 711 S HA -0.011 4.459 4.470 0.000 0.000 0.257 711 S C 1.586 176.111 174.600 -0.126 0.000 1.250 711 S CA -0.506 57.588 58.200 -0.176 0.000 0.986 711 S CB -0.025 63.093 63.200 -0.137 0.000 1.040 711 S HN 0.496 nan 8.310 nan 0.000 0.562 712 E N 2.097 122.239 120.200 -0.096 0.000 2.012 712 E HA -0.200 4.150 4.350 0.000 0.000 0.197 712 E C 1.680 178.244 176.600 -0.060 0.000 1.007 712 E CA 1.483 57.841 56.400 -0.071 0.000 0.816 712 E CB -1.164 28.501 29.700 -0.058 0.000 0.762 712 E HN 0.666 nan 8.360 nan 0.000 0.451 713 N N 1.102 119.769 118.700 -0.055 0.000 2.020 713 N HA -0.116 4.624 4.740 0.000 0.000 0.191 713 N C 1.576 177.060 175.510 -0.043 0.000 1.089 713 N CA 2.019 55.043 53.050 -0.042 0.000 0.879 713 N CB -0.882 37.582 38.487 -0.038 0.000 1.057 713 N HN 0.326 nan 8.380 nan 0.000 0.428 714 G N -1.831 106.942 108.800 -0.044 0.000 4.818 714 G HA2 0.029 3.989 3.960 0.000 0.000 0.253 714 G HA3 0.029 3.989 3.960 0.000 0.000 0.253 714 G C -1.028 173.847 174.900 -0.043 0.000 0.986 714 G CA -0.238 44.838 45.100 -0.039 0.000 0.785 714 G HN 0.419 nan 8.290 nan 0.000 0.325 715 D N 1.873 122.237 120.400 -0.060 0.000 2.371 715 D HA 0.309 4.949 4.640 0.000 0.000 0.256 715 D C 1.527 177.785 176.300 -0.069 0.000 1.193 715 D CA 0.579 54.547 54.000 -0.054 0.000 0.881 715 D CB 1.355 42.118 40.800 -0.061 0.000 1.143 715 D HN 0.149 nan 8.370 nan 0.000 0.473 716 T N -0.534 114.021 114.554 0.001 0.000 3.132 716 T HA 0.163 4.513 4.350 0.000 0.000 0.274 716 T C 0.786 175.558 174.700 0.121 0.000 1.011 716 T CA -0.378 61.788 62.100 0.110 0.000 0.899 716 T CB -0.233 68.782 68.868 0.245 0.000 1.089 716 T HN 0.251 nan 8.240 nan 0.000 0.543 717 S N 1.570 117.289 115.700 0.031 0.000 2.614 717 S HA 0.284 4.754 4.470 0.000 0.000 0.265 717 S C 1.213 175.810 174.600 -0.005 0.000 1.303 717 S CA 0.125 58.329 58.200 0.007 0.000 1.000 717 S CB 0.929 64.119 63.200 -0.018 0.000 0.935 717 S HN 0.456 nan 8.310 nan 0.000 0.551 718 T N -1.281 113.256 114.554 -0.028 0.000 3.235 718 T HA 0.131 4.481 4.350 0.000 0.000 0.251 718 T C 1.158 175.809 174.700 -0.082 0.000 1.060 718 T CA 0.018 62.088 62.100 -0.050 0.000 0.949 718 T CB -0.663 68.166 68.868 -0.066 0.000 1.020 718 T HN 0.599 nan 8.240 nan 0.000 0.564 719 N N 2.838 121.494 118.700 -0.073 0.000 2.025 719 N HA -0.035 4.705 4.740 0.000 0.000 0.194 719 N C 1.780 177.236 175.510 -0.089 0.000 1.044 719 N CA 1.861 54.861 53.050 -0.084 0.000 0.851 719 N CB -0.889 37.558 38.487 -0.067 0.000 1.036 719 N HN 0.542 nan 8.380 nan 0.000 0.422 720 G N -0.472 108.280 108.800 -0.080 0.000 3.440 720 G HA2 0.269 4.229 3.960 0.000 0.000 0.263 720 G HA3 0.269 4.229 3.960 0.000 0.000 0.263 720 G C -0.017 174.833 174.900 -0.084 0.000 1.236 720 G CA -0.357 44.696 45.100 -0.079 0.000 0.927 720 G HN 0.250 nan 8.290 nan 0.000 0.530 721 I N 0.440 120.956 120.570 -0.090 0.000 2.353 721 I HA 0.189 4.359 4.170 0.000 0.000 0.293 721 I C 0.315 176.377 176.117 -0.091 0.000 0.992 721 I CA -0.649 60.598 61.300 -0.089 0.000 1.268 721 I CB 1.729 39.679 38.000 -0.082 0.000 1.387 721 I HN -0.130 nan 8.210 nan 0.000 0.478 722 K N 7.368 127.720 120.400 -0.079 0.000 2.351 722 K HA 0.109 4.429 4.320 0.000 0.000 0.287 722 K C -0.280 176.290 176.600 -0.049 0.000 1.068 722 K CA -0.094 56.153 56.287 -0.067 0.000 0.998 722 K CB 0.283 32.741 32.500 -0.070 0.000 0.968 722 K HN 0.567 nan 8.250 nan 0.000 0.464 723 R N 3.562 124.043 120.500 -0.032 0.000 2.562 723 R HA 0.466 4.806 4.340 0.000 0.000 0.298 723 R C -0.621 175.776 176.300 0.161 0.000 0.961 723 R CA -0.746 55.380 56.100 0.044 0.000 0.881 723 R CB 0.978 31.229 30.300 -0.082 0.000 1.159 723 R HN 0.305 nan 8.270 nan 0.000 0.450 724 I N 3.555 124.228 120.570 0.171 0.000 2.354 724 I HA 0.166 4.336 4.170 0.000 0.000 0.292 724 I C -0.182 175.998 176.117 0.105 0.000 0.989 724 I CA -1.376 60.001 61.300 0.128 0.000 1.188 724 I CB 1.603 39.635 38.000 0.054 0.000 1.342 724 I HN 0.464 nan 8.210 nan 0.000 0.457 725 L N 7.223 128.448 121.223 0.003 0.000 2.455 725 L HA 0.100 4.440 4.340 0.000 0.000 0.272 725 L C 0.272 177.031 176.870 -0.184 0.000 1.174 725 L CA 0.959 55.625 54.840 -0.290 0.000 0.869 725 L CB 0.516 42.412 42.059 -0.271 0.000 1.130 725 L HN 0.549 nan 8.230 nan 0.000 0.474 726 I N 5.321 125.760 120.570 -0.218 0.000 4.403 726 I HA 0.341 4.511 4.170 0.000 0.000 0.331 726 I C -0.525 175.585 176.117 -0.012 0.000 1.327 726 I CA 0.163 61.370 61.300 -0.155 0.000 1.175 726 I CB 0.126 37.908 38.000 -0.364 0.000 1.165 726 I HN 0.519 nan 8.210 nan 0.000 0.413 727 F N -0.526 119.290 119.950 -0.224 0.000 2.688 727 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 727 F C -0.655 175.039 175.800 -0.177 0.000 1.117 727 F CA -0.501 57.406 58.000 -0.155 0.000 0.976 727 F CB 1.532 40.465 39.000 -0.110 0.000 1.291 727 F HN -0.380 nan 8.300 nan 0.000 0.439 728 S N 4.787 120.151 115.700 -0.560 0.000 2.891 728 S HA 0.299 4.769 4.470 0.000 0.000 0.141 728 S C -1.997 172.353 174.600 -0.417 0.000 0.993 728 S CA -0.711 57.320 58.200 -0.283 0.000 1.051 728 S CB -0.133 62.945 63.200 -0.204 0.000 1.657 728 S HN 0.497 nan 8.310 nan 0.000 0.482 729 K N 2.624 122.770 120.400 -0.424 0.000 2.221 729 K HA 0.465 4.785 4.320 0.000 0.000 0.258 729 K C 0.131 176.677 176.600 -0.090 0.000 0.944 729 K CA -0.742 55.371 56.287 -0.289 0.000 0.823 729 K CB 1.567 33.889 32.500 -0.297 0.000 1.113 729 K HN 0.495 nan 8.250 nan 0.000 0.431 730 K N 0.033 120.321 120.400 -0.186 0.000 2.229 730 K HA -0.015 4.305 4.320 0.000 0.000 0.250 730 K C 1.629 178.153 176.600 -0.127 0.000 1.016 730 K CA 0.359 56.544 56.287 -0.170 0.000 0.866 730 K CB 0.225 32.521 32.500 -0.340 0.000 1.028 730 K HN 0.812 nan 8.250 nan 0.000 0.514 731 G N 0.535 109.327 108.800 -0.013 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 1.225 176.168 174.900 0.072 0.000 1.146 731 G CA 1.117 46.252 45.100 0.058 0.000 0.769 731 G HN 0.777 nan 8.290 nan 0.000 0.547 732 Y N -0.700 119.610 120.300 0.017 0.000 2.482 732 Y HA 0.458 5.008 4.550 -0.000 0.000 0.270 732 Y C 1.910 177.824 175.900 0.023 0.000 1.152 732 Y CA 0.219 58.328 58.100 0.014 0.000 1.292 732 Y CB 0.050 38.507 38.460 -0.004 0.000 1.070 732 Y HN 0.244 nan 8.280 nan 0.000 0.528 733 E N 1.057 121.003 120.200 -0.424 0.000 2.474 733 E HA 0.154 4.504 4.350 0.000 0.000 0.194 733 E C 0.607 177.159 176.600 -0.081 0.000 1.041 733 E CA -0.115 56.106 56.400 -0.299 0.000 0.874 733 E CB 0.349 29.790 29.700 -0.432 0.000 0.914 733 E HN 0.462 nan 8.360 nan 0.000 0.498 734 I N 0.000 120.570 120.570 -0.001 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.362 61.300 0.103 0.000 1.566 734 I CB 0.000 38.078 38.000 0.129 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494