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_E DATA FIRST_RESID 175 DATA SEQUENCE VPDRDNDGIP DSLEVEGYTV DVKNKRTFLS PWISNIHEKK GLTKYKSSPE DATA SEQUENCE KWSTASDPYS DFEKVTGRID KNVSPEARHP LVAAYPIVHV DMENIILSKN DATA SEQUENCE XXXXXXXXXX XXRTISKNTS TSRTHTSEPX 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 0.000 176.090 176.094 -0.007 0.000 1.182 175 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 175 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 176 P HA 0.694 nan 4.420 nan 0.000 0.274 176 P C -0.868 176.426 177.300 -0.010 0.000 1.237 176 P CA -0.102 62.995 63.100 -0.005 0.000 0.793 176 P CB 0.587 32.288 31.700 0.001 0.000 0.977 177 D N -0.047 120.347 120.400 -0.009 0.000 3.443 177 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 177 D C 0.746 177.048 176.300 0.003 0.000 1.446 177 D CA -0.297 53.695 54.000 -0.012 0.000 0.880 177 D CB 0.125 40.907 40.800 -0.030 0.000 1.470 177 D HN 0.169 nan 8.370 nan 0.000 0.658 178 R N 0.192 120.698 120.500 0.011 0.000 2.073 178 R HA -0.095 4.244 4.340 -0.000 0.000 0.234 178 R C 1.126 177.448 176.300 0.038 0.000 1.134 178 R CA 1.955 58.066 56.100 0.019 0.000 0.952 178 R CB -0.215 30.097 30.300 0.020 0.000 0.850 178 R HN 0.280 nan 8.270 nan 0.000 0.433 179 D N -0.390 120.045 120.400 0.059 0.000 2.348 179 D HA -0.141 4.499 4.640 -0.000 0.000 0.216 179 D C 0.144 176.547 176.300 0.172 0.000 0.970 179 D CA 0.255 54.324 54.000 0.116 0.000 0.889 179 D CB -0.338 40.541 40.800 0.130 0.000 0.912 179 D HN 0.080 nan 8.370 nan 0.000 0.524 180 N N 0.723 119.482 118.700 0.099 0.000 2.780 180 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 180 N C -1.076 174.525 175.510 0.151 0.000 1.076 180 N CA 0.999 54.102 53.050 0.089 0.000 0.688 180 N CB -1.454 37.075 38.487 0.071 0.000 0.957 180 N HN 0.599 nan 8.380 nan 0.000 0.551 181 D N -1.611 118.822 120.400 0.055 0.000 2.696 181 D HA 0.408 5.048 4.640 -0.000 0.000 0.269 181 D C 1.417 177.599 176.300 -0.196 0.000 1.319 181 D CA 0.368 54.336 54.000 -0.053 0.000 0.826 181 D CB -0.294 40.379 40.800 -0.213 0.000 1.086 181 D HN 0.458 nan 8.370 nan 0.000 0.481 182 G N 0.924 109.567 108.800 -0.262 0.000 2.550 182 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.233 182 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.233 182 G C 0.278 175.061 174.900 -0.194 0.000 1.170 182 G CA 0.263 45.097 45.100 -0.443 0.000 0.693 182 G HN 0.457 nan 8.290 nan 0.000 0.512 183 I N 3.514 124.036 120.570 -0.080 0.000 2.441 183 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 183 I C -1.875 174.176 176.117 -0.109 0.000 1.049 183 I CA -1.963 59.276 61.300 -0.103 0.000 1.381 183 I CB 1.181 39.024 38.000 -0.262 0.000 1.409 183 I HN 0.014 nan 8.210 nan 0.000 0.523 184 P HA 0.122 nan 4.420 nan 0.000 0.274 184 P C -0.170 177.103 177.300 -0.046 0.000 1.246 184 P CA -0.260 62.810 63.100 -0.050 0.000 0.795 184 P CB 0.764 32.450 31.700 -0.023 0.000 1.006 185 D N -0.021 120.369 120.400 -0.017 0.000 2.088 185 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 185 D C 2.007 178.316 176.300 0.015 0.000 0.992 185 D CA 2.327 56.327 54.000 0.000 0.000 0.831 185 D CB -0.958 39.848 40.800 0.010 0.000 0.973 185 D HN 0.412 nan 8.370 nan 0.000 0.447 186 S N 0.496 116.211 115.700 0.024 0.000 2.365 186 S HA -0.169 4.300 4.470 -0.000 0.000 0.225 186 S C 2.295 176.939 174.600 0.073 0.000 1.039 186 S CA 0.832 59.060 58.200 0.047 0.000 1.033 186 S CB -0.880 62.348 63.200 0.047 0.000 0.887 186 S HN 0.256 nan 8.310 nan 0.000 0.447 187 L N 1.389 122.645 121.223 0.056 0.000 2.013 187 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 187 L C 3.056 180.040 176.870 0.190 0.000 1.073 187 L CA 2.111 57.010 54.840 0.099 0.000 0.753 187 L CB -0.767 41.282 42.059 -0.017 0.000 0.890 187 L HN 0.483 nan 8.230 nan 0.000 0.432 188 E N -0.519 119.711 120.200 0.049 0.000 2.077 188 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 188 E C 2.212 178.936 176.600 0.207 0.000 0.989 188 E CA 1.303 57.806 56.400 0.172 0.000 0.800 188 E CB -0.034 29.688 29.700 0.036 0.000 0.746 188 E HN 0.321 nan 8.360 nan 0.000 0.452 189 V N 1.676 121.664 119.914 0.123 0.000 2.379 189 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 189 V C 2.012 178.165 176.094 0.099 0.000 1.044 189 V CA 1.595 63.952 62.300 0.095 0.000 1.036 189 V CB -0.310 31.552 31.823 0.066 0.000 0.664 189 V HN 0.177 nan 8.190 nan 0.000 0.453 190 E N 0.084 120.356 120.200 0.120 0.000 2.216 190 E HA 0.316 4.666 4.350 -0.000 0.000 0.192 190 E C 1.138 177.811 176.600 0.121 0.000 0.973 190 E CA 1.003 57.469 56.400 0.109 0.000 0.851 190 E CB 0.642 30.410 29.700 0.113 0.000 0.804 190 E HN 0.593 nan 8.360 nan 0.000 0.477 191 G N 0.908 109.820 108.800 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 -1.172 173.921 174.900 0.322 0.000 1.495 191 G CA -0.530 44.654 45.100 0.140 0.000 0.903 191 G HN 0.133 nan 8.290 nan 0.000 0.646 192 Y N -1.554 118.827 120.300 0.135 0.000 2.689 192 Y HA 0.907 5.457 4.550 -0.000 0.000 0.333 192 Y C -0.211 175.806 175.900 0.195 0.000 1.190 192 Y CA -0.838 57.377 58.100 0.193 0.000 1.063 192 Y CB 1.762 40.313 38.460 0.151 0.000 1.294 192 Y HN 1.117 nan 8.280 nan 0.000 0.466 193 T N 0.468 115.189 114.554 0.278 0.000 2.942 193 T HA 0.532 4.882 4.350 -0.000 0.000 0.327 193 T C -2.121 172.701 174.700 0.204 0.000 1.360 193 T CA -0.588 61.597 62.100 0.141 0.000 1.055 193 T CB 1.353 70.240 68.868 0.032 0.000 1.261 193 T HN 0.755 nan 8.240 nan 0.000 0.485 194 V N 4.100 124.156 119.914 0.236 0.000 2.465 194 V HA 0.614 4.734 4.120 -0.000 0.000 0.279 194 V C -0.126 176.028 176.094 0.099 0.000 1.045 194 V CA -0.317 62.074 62.300 0.152 0.000 0.938 194 V CB 1.442 33.318 31.823 0.089 0.000 0.986 194 V HN 0.928 nan 8.190 nan 0.000 0.467 195 D N 2.783 123.253 120.400 0.118 0.000 2.671 195 D HA 0.526 5.166 4.640 -0.000 0.000 0.232 195 D C -0.803 175.594 176.300 0.161 0.000 1.114 195 D CA -0.412 53.661 54.000 0.122 0.000 0.858 195 D CB 2.456 43.336 40.800 0.135 0.000 1.544 195 D HN 0.459 nan 8.370 nan 0.000 0.471 196 V N 0.339 120.328 119.914 0.125 0.000 2.350 196 V HA 0.817 4.937 4.120 -0.000 0.000 0.276 196 V C 0.873 177.071 176.094 0.173 0.000 1.028 196 V CA -0.193 62.182 62.300 0.125 0.000 0.860 196 V CB -0.093 31.767 31.823 0.061 0.000 0.990 196 V HN 0.699 nan 8.190 nan 0.000 0.453 197 K N 4.096 124.672 120.400 0.293 0.000 3.323 197 K HA 0.187 4.507 4.320 -0.000 0.000 0.227 197 K C 1.514 178.214 176.600 0.166 0.000 1.136 197 K CA 0.822 57.265 56.287 0.260 0.000 1.540 197 K CB -1.099 31.648 32.500 0.412 0.000 2.096 197 K HN 0.684 nan 8.250 nan 0.000 0.579 198 N N 0.363 119.165 118.700 0.170 0.000 2.011 198 N HA -0.139 4.601 4.740 -0.000 0.000 0.199 198 N C 0.285 175.842 175.510 0.079 0.000 1.047 198 N CA 2.015 55.128 53.050 0.105 0.000 0.863 198 N CB 0.095 38.643 38.487 0.101 0.000 1.056 198 N HN 0.457 nan 8.380 nan 0.000 0.427 199 K N -0.483 119.962 120.400 0.075 0.000 2.850 199 K HA 0.133 4.453 4.320 -0.000 0.000 0.175 199 K C -0.998 175.606 176.600 0.007 0.000 1.137 199 K CA -0.115 56.196 56.287 0.040 0.000 1.125 199 K CB 0.960 33.477 32.500 0.029 0.000 0.766 199 K HN 0.418 nan 8.250 nan 0.000 0.438 200 R N -0.086 120.409 120.500 -0.008 0.000 2.740 200 R HA 0.490 4.830 4.340 -0.000 0.000 0.282 200 R C -0.070 176.080 176.300 -0.250 0.000 0.969 200 R CA -0.787 55.215 56.100 -0.164 0.000 0.918 200 R CB 0.940 31.074 30.300 -0.277 0.000 1.175 200 R HN -0.057 nan 8.270 nan 0.000 0.464 201 T N -0.491 113.895 114.554 -0.280 0.000 2.832 201 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 201 T C -0.567 173.913 174.700 -0.367 0.000 0.968 201 T CA -0.352 61.631 62.100 -0.194 0.000 1.107 201 T CB 0.147 68.951 68.868 -0.107 0.000 0.916 201 T HN 0.379 nan 8.240 nan 0.000 0.517 202 F N 3.036 123.021 119.950 0.059 0.000 2.460 202 F HA 0.433 4.960 4.527 -0.000 0.000 0.341 202 F C -0.129 175.723 175.800 0.086 0.000 1.130 202 F CA -1.554 56.491 58.000 0.076 0.000 0.962 202 F CB 1.811 40.856 39.000 0.074 0.000 1.171 202 F HN 0.478 nan 8.300 nan 0.000 0.436 203 L N 4.045 125.429 121.223 0.267 0.000 2.454 203 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 203 L C 0.125 177.138 176.870 0.238 0.000 1.139 203 L CA 0.402 55.378 54.840 0.227 0.000 0.911 203 L CB -0.281 41.902 42.059 0.207 0.000 1.262 203 L HN 0.509 nan 8.230 nan 0.000 0.453 204 S N 6.264 122.103 115.700 0.231 0.000 2.509 204 S HA 0.716 5.186 4.470 -0.000 0.000 0.297 204 S C -2.602 172.146 174.600 0.246 0.000 1.118 204 S CA -1.536 56.795 58.200 0.218 0.000 1.074 204 S CB 1.227 64.565 63.200 0.230 0.000 1.038 204 S HN 0.442 nan 8.310 nan 0.000 0.498 205 P HA 0.069 nan 4.420 nan 0.000 0.271 205 P C -0.617 176.890 177.300 0.344 0.000 1.220 205 P CA -0.356 62.911 63.100 0.278 0.000 0.768 205 P CB 0.246 32.061 31.700 0.192 0.000 0.848 206 W N 6.120 127.518 121.300 0.164 0.000 2.347 206 W HA 0.062 4.722 4.660 -0.000 0.000 0.333 206 W C -1.158 175.506 176.519 0.242 0.000 1.383 206 W CA 0.389 57.851 57.345 0.195 0.000 1.283 206 W CB 0.254 29.748 29.460 0.056 0.000 1.253 206 W HN 0.243 nan 8.180 nan 0.000 0.563 207 I N 6.864 127.321 120.570 -0.189 0.000 2.359 207 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 207 I C 1.449 177.277 176.117 -0.481 0.000 1.018 207 I CA -0.308 60.800 61.300 -0.321 0.000 1.173 207 I CB 0.795 38.535 38.000 -0.434 0.000 1.326 207 I HN 0.448 nan 8.210 nan 0.000 0.462 208 S N 5.354 120.954 115.700 -0.167 0.000 2.406 208 S HA -0.291 4.179 4.470 -0.000 0.000 0.242 208 S C 1.679 176.223 174.600 -0.094 0.000 1.079 208 S CA 2.596 60.792 58.200 -0.006 0.000 1.133 208 S CB -0.262 62.983 63.200 0.074 0.000 1.005 208 S HN 0.848 nan 8.310 nan 0.000 0.443 209 N N 2.142 120.753 118.700 -0.147 0.000 2.278 209 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 209 N C 1.734 177.129 175.510 -0.192 0.000 1.023 209 N CA 1.449 54.423 53.050 -0.127 0.000 0.862 209 N CB -0.841 37.587 38.487 -0.099 0.000 1.003 209 N HN 0.674 nan 8.380 nan 0.000 0.431 210 I N -2.805 117.580 120.570 -0.308 0.000 3.226 210 I HA 0.187 4.357 4.170 -0.000 0.000 0.277 210 I C 1.317 177.193 176.117 -0.401 0.000 1.243 210 I CA 0.454 61.554 61.300 -0.333 0.000 1.459 210 I CB -0.342 37.440 38.000 -0.364 0.000 1.093 210 I HN -0.048 nan 8.210 nan 0.000 0.453 211 H N 0.649 119.416 119.070 -0.505 0.000 2.520 211 H HA 0.087 4.643 4.556 -0.000 0.000 0.279 211 H C 1.944 176.992 175.328 -0.466 0.000 0.990 211 H CA 0.744 56.379 56.048 -0.688 0.000 1.288 211 H CB 0.565 29.430 29.762 -1.495 0.000 1.446 211 H HN 0.382 nan 8.280 nan 0.000 0.538 212 E N 1.517 121.601 120.200 -0.194 0.000 2.072 212 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 212 E C 1.466 178.103 176.600 0.061 0.000 0.985 212 E CA 0.956 57.420 56.400 0.106 0.000 0.801 212 E CB 0.246 30.041 29.700 0.159 0.000 0.750 212 E HN 0.379 nan 8.360 nan 0.000 0.452 213 K N 0.283 120.679 120.400 -0.006 0.000 2.283 213 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 213 K C 1.558 178.162 176.600 0.006 0.000 1.048 213 K CA 0.853 57.139 56.287 -0.002 0.000 0.948 213 K CB 0.076 32.559 32.500 -0.028 0.000 0.742 213 K HN -0.006 nan 8.250 nan 0.000 0.458 214 K N 0.099 120.503 120.400 0.006 0.000 2.458 214 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 214 K C 0.612 177.237 176.600 0.043 0.000 1.024 214 K CA 0.415 56.714 56.287 0.020 0.000 1.108 214 K CB 0.561 33.073 32.500 0.020 0.000 0.846 214 K HN 0.314 nan 8.250 nan 0.000 0.518 215 G N 2.068 110.905 108.800 0.061 0.000 2.225 215 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 215 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 215 G C 0.040 174.986 174.900 0.077 0.000 1.024 215 G CA 0.104 45.243 45.100 0.066 0.000 0.784 215 G HN 0.194 nan 8.290 nan 0.000 0.507 216 L N 0.599 121.900 121.223 0.131 0.000 2.439 216 L HA 0.599 4.939 4.340 -0.000 0.000 0.261 216 L C 1.331 178.287 176.870 0.143 0.000 1.153 216 L CA -0.090 54.831 54.840 0.134 0.000 0.808 216 L CB 1.156 43.306 42.059 0.151 0.000 1.126 216 L HN 0.350 nan 8.230 nan 0.000 0.460 217 T N -1.180 113.276 114.554 -0.164 0.000 2.799 217 T HA 0.246 4.596 4.350 -0.000 0.000 0.286 217 T C -0.315 173.811 174.700 -0.957 0.000 0.973 217 T CA -0.942 60.858 62.100 -0.500 0.000 1.035 217 T CB 1.303 69.842 68.868 -0.548 0.000 0.932 217 T HN 0.460 nan 8.240 nan 0.000 0.469 218 K N 3.253 122.932 120.400 -1.203 0.000 2.292 218 K HA 0.211 4.531 4.320 -0.000 0.000 0.290 218 K C -1.044 175.004 176.600 -0.920 0.000 1.083 218 K CA -0.557 54.853 56.287 -1.461 0.000 0.918 218 K CB 0.113 31.527 32.500 -1.811 0.000 1.089 218 K HN 0.588 nan 8.250 nan 0.000 0.473 219 Y N 2.801 122.627 120.300 -0.791 0.000 2.301 219 Y HA 0.326 4.875 4.550 -0.000 0.000 0.325 219 Y C 0.399 175.845 175.900 -0.757 0.000 1.203 219 Y CA -0.326 57.219 58.100 -0.925 0.000 1.255 219 Y CB 1.126 38.763 38.460 -1.372 0.000 1.232 219 Y HN 0.361 nan 8.280 nan 0.000 0.501 220 K N 0.850 121.125 120.400 -0.207 0.000 2.512 220 K HA 0.781 5.101 4.320 -0.000 0.000 0.263 220 K C -1.058 175.629 176.600 0.146 0.000 0.966 220 K CA -0.817 55.490 56.287 0.034 0.000 0.851 220 K CB 2.630 35.141 32.500 0.019 0.000 1.395 220 K HN 0.795 nan 8.250 nan 0.000 0.440 221 S N -1.035 114.786 115.700 0.200 0.000 2.694 221 S HA 0.277 4.747 4.470 -0.000 0.000 0.273 221 S C -1.324 173.341 174.600 0.108 0.000 1.180 221 S CA -0.888 57.403 58.200 0.151 0.000 0.864 221 S CB 1.279 64.578 63.200 0.164 0.000 1.198 221 S HN 0.376 nan 8.310 nan 0.000 0.499 222 S N 2.144 117.893 115.700 0.080 0.000 2.438 222 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 222 S C -1.785 172.846 174.600 0.051 0.000 1.141 222 S CA -1.979 56.259 58.200 0.062 0.000 1.080 222 S CB 0.807 64.042 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 0.063 177.384 177.300 0.036 0.000 1.167 223 P CA 0.818 63.935 63.100 0.029 0.000 0.763 223 P CB 0.099 31.815 31.700 0.027 0.000 0.835 224 E N -0.476 119.752 120.200 0.046 0.000 2.693 224 E HA 0.186 4.536 4.350 -0.000 0.000 0.214 224 E C -0.009 176.635 176.600 0.073 0.000 0.990 224 E CA -0.113 56.318 56.400 0.052 0.000 1.047 224 E CB 0.527 30.251 29.700 0.040 0.000 1.039 224 E HN 0.253 nan 8.360 nan 0.000 0.475 225 K N 0.372 120.824 120.400 0.087 0.000 2.579 225 K HA 0.111 4.431 4.320 -0.000 0.000 0.250 225 K C -0.615 176.081 176.600 0.159 0.000 0.952 225 K CA -0.545 55.814 56.287 0.121 0.000 0.857 225 K CB 1.361 33.918 32.500 0.095 0.000 1.123 225 K HN 0.038 nan 8.250 nan 0.000 0.433 226 W N 2.880 124.191 121.300 0.019 0.000 2.342 226 W HA -0.112 4.548 4.660 -0.000 0.000 0.297 226 W C 0.577 177.126 176.519 0.051 0.000 1.213 226 W CA 1.327 58.688 57.345 0.026 0.000 1.251 226 W CB 0.477 29.944 29.460 0.012 0.000 1.136 226 W HN 0.358 nan 8.180 nan 0.000 0.526 227 S N -0.490 115.350 115.700 0.233 0.000 2.745 227 S HA 0.228 4.698 4.470 -0.000 0.000 0.283 227 S C 0.697 175.362 174.600 0.108 0.000 1.170 227 S CA -0.192 58.073 58.200 0.108 0.000 1.119 227 S CB 0.797 64.128 63.200 0.219 0.000 1.035 227 S HN 0.040 nan 8.310 nan 0.000 0.483 228 T N 3.445 118.040 114.554 0.069 0.000 2.737 228 T HA -0.132 4.217 4.350 -0.000 0.000 0.269 228 T C 1.928 176.676 174.700 0.080 0.000 1.040 228 T CA 1.767 63.912 62.100 0.075 0.000 1.142 228 T CB -0.215 68.697 68.868 0.073 0.000 0.861 228 T HN 0.733 nan 8.240 nan 0.000 0.456 229 A N 0.098 122.974 122.820 0.092 0.000 2.167 229 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 229 A C 1.767 179.412 177.584 0.102 0.000 1.151 229 A CA 1.092 53.188 52.037 0.098 0.000 0.735 229 A CB -0.286 18.789 19.000 0.125 0.000 0.802 229 A HN 0.334 nan 8.150 nan 0.000 0.467 230 S N -0.993 114.774 115.700 0.111 0.000 2.596 230 S HA -0.200 4.270 4.470 -0.000 0.000 0.260 230 S C 0.307 174.980 174.600 0.122 0.000 1.282 230 S CA 1.098 59.362 58.200 0.106 0.000 1.357 230 S CB -1.879 61.363 63.200 0.069 0.000 1.674 230 S HN 1.027 nan 8.310 nan 0.000 0.641 231 D N 1.541 122.038 120.400 0.163 0.000 2.380 231 D HA 0.358 4.998 4.640 -0.000 0.000 0.254 231 D C -1.845 174.506 176.300 0.085 0.000 1.288 231 D CA -1.133 52.980 54.000 0.189 0.000 1.008 231 D CB -0.061 40.950 40.800 0.353 0.000 1.099 231 D HN 0.179 nan 8.370 nan 0.000 0.537 232 P HA 0.148 nan 4.420 nan 0.000 0.261 232 P C -1.014 176.137 177.300 -0.249 0.000 1.352 232 P CA -0.035 62.882 63.100 -0.305 0.000 0.891 232 P CB -0.214 31.043 31.700 -0.738 0.000 1.383 233 Y N -0.073 120.329 120.300 0.170 0.000 2.335 233 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 233 Y C 1.204 176.942 175.900 -0.270 0.000 0.977 233 Y CA -1.220 56.900 58.100 0.033 0.000 1.114 233 Y CB 1.140 39.613 38.460 0.022 0.000 1.182 233 Y HN -0.198 nan 8.280 nan 0.000 0.463 234 S N 0.884 116.166 115.700 -0.697 0.000 2.572 234 S HA -0.000 4.470 4.470 -0.000 0.000 0.279 234 S C 0.639 174.959 174.600 -0.467 0.000 1.341 234 S CA -0.544 56.917 58.200 -1.231 0.000 1.043 234 S CB 0.764 62.853 63.200 -1.852 0.000 0.887 234 S HN 0.700 nan 8.310 nan 0.000 0.516 235 D N 1.289 121.467 120.400 -0.371 0.000 2.172 235 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 235 D C 1.224 177.437 176.300 -0.146 0.000 0.999 235 D CA 1.516 55.410 54.000 -0.176 0.000 0.856 235 D CB -0.409 40.330 40.800 -0.102 0.000 0.934 235 D HN 0.698 nan 8.370 nan 0.000 0.453 236 F N 1.393 121.175 119.950 -0.281 0.000 2.128 236 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 236 F C 2.221 177.934 175.800 -0.145 0.000 1.100 236 F CA 1.235 59.124 58.000 -0.185 0.000 1.260 236 F CB -0.012 38.896 39.000 -0.153 0.000 1.009 236 F HN -0.141 nan 8.300 nan 0.000 0.476 237 E N 0.390 120.607 120.200 0.028 0.000 2.070 237 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 237 E C 2.152 178.605 176.600 -0.245 0.000 1.004 237 E CA 1.736 58.092 56.400 -0.073 0.000 0.805 237 E CB -0.136 29.573 29.700 0.014 0.000 0.744 237 E HN 0.432 nan 8.360 nan 0.000 0.451 238 K N 0.157 120.425 120.400 -0.219 0.000 1.991 238 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 238 K C 2.341 178.754 176.600 -0.312 0.000 1.049 238 K CA 1.917 58.059 56.287 -0.242 0.000 0.932 238 K CB -0.291 32.092 32.500 -0.195 0.000 0.717 238 K HN 0.155 nan 8.250 nan 0.000 0.441 239 V N -1.987 117.683 119.914 -0.407 0.000 2.871 239 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 239 V C 1.993 177.889 176.094 -0.330 0.000 1.082 239 V CA 2.046 64.071 62.300 -0.459 0.000 1.105 239 V CB -0.388 31.044 31.823 -0.652 0.000 0.713 239 V HN 0.287 nan 8.190 nan 0.000 0.473 240 T N -0.331 113.942 114.554 -0.469 0.000 3.067 240 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 240 T C 1.558 176.072 174.700 -0.311 0.000 1.105 240 T CA 1.470 63.291 62.100 -0.465 0.000 1.104 240 T CB -0.494 67.861 68.868 -0.854 0.000 0.925 240 T HN 1.418 nan 8.240 nan 0.000 0.498 241 G N 1.634 110.253 108.800 -0.301 0.000 2.157 241 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 241 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 241 G C 0.268 174.962 174.900 -0.343 0.000 0.979 241 G CA -0.013 44.938 45.100 -0.249 0.000 0.650 241 G HN 0.562 nan 8.290 nan 0.000 0.529 242 R N 0.216 120.421 120.500 -0.491 0.000 3.266 242 R HA 0.670 5.010 4.340 -0.000 0.000 0.224 242 R C 0.078 175.752 176.300 -1.043 0.000 1.525 242 R CA 0.221 55.731 56.100 -0.983 0.000 1.364 242 R CB 0.116 29.855 30.300 -0.935 0.000 1.276 242 R HN 0.516 nan 8.270 nan 0.000 0.660 243 I N -0.159 120.017 120.570 -0.657 0.000 2.897 243 I HA 0.056 4.226 4.170 -0.000 0.000 0.299 243 I C -1.335 174.755 176.117 -0.044 0.000 1.527 243 I CA -0.963 60.185 61.300 -0.254 0.000 0.979 243 I CB 2.444 40.288 38.000 -0.260 0.000 1.360 243 I HN 0.250 nan 8.210 nan 0.000 0.495 244 D N 5.331 125.770 120.400 0.065 0.000 2.455 244 D HA -0.044 4.596 4.640 -0.000 0.000 0.265 244 D C 0.780 177.089 176.300 0.014 0.000 1.284 244 D CA 0.416 54.478 54.000 0.104 0.000 0.944 244 D CB 0.842 41.762 40.800 0.200 0.000 1.121 244 D HN 0.279 nan 8.370 nan 0.000 0.525 245 K N 3.129 123.548 120.400 0.033 0.000 2.520 245 K HA -0.107 4.213 4.320 -0.000 0.000 0.197 245 K C 0.815 177.413 176.600 -0.003 0.000 1.043 245 K CA 0.311 56.596 56.287 -0.002 0.000 0.944 245 K CB -0.040 32.469 32.500 0.016 0.000 0.770 245 K HN 0.446 nan 8.250 nan 0.000 0.480 246 N N 0.354 119.071 118.700 0.029 0.000 2.467 246 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 246 N C -0.132 175.368 175.510 -0.016 0.000 1.106 246 N CA 0.087 53.149 53.050 0.020 0.000 0.892 246 N CB 0.321 38.843 38.487 0.059 0.000 0.969 246 N HN -0.121 nan 8.380 nan 0.000 0.454 247 V N 1.457 121.333 119.914 -0.064 0.000 2.637 247 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 247 V C 0.768 176.802 176.094 -0.100 0.000 1.046 247 V CA -0.283 61.944 62.300 -0.122 0.000 1.066 247 V CB 1.117 32.749 31.823 -0.318 0.000 0.968 247 V HN 0.098 nan 8.190 nan 0.000 0.483 248 S N 6.933 122.582 115.700 -0.084 0.000 2.563 248 S HA 0.051 4.521 4.470 -0.000 0.000 0.284 248 S C -1.299 173.263 174.600 -0.064 0.000 1.331 248 S CA -0.526 57.632 58.200 -0.070 0.000 1.047 248 S CB 0.829 63.982 63.200 -0.079 0.000 0.859 248 S HN 0.676 nan 8.310 nan 0.000 0.514 249 P HA -0.182 nan 4.420 nan 0.000 0.215 249 P C 1.569 178.860 177.300 -0.015 0.000 1.157 249 P CA 1.022 64.106 63.100 -0.027 0.000 0.868 249 P CB -0.008 31.685 31.700 -0.011 0.000 0.788 250 E N 0.082 120.270 120.200 -0.021 0.000 2.338 250 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 250 E C 1.447 178.034 176.600 -0.021 0.000 1.007 250 E CA 1.377 57.764 56.400 -0.021 0.000 0.849 250 E CB -0.909 28.750 29.700 -0.068 0.000 0.774 250 E HN 0.171 nan 8.360 nan 0.000 0.506 251 A N 0.972 123.772 122.820 -0.034 0.000 2.251 251 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 251 A C 1.812 179.376 177.584 -0.033 0.000 1.187 251 A CA -0.091 51.935 52.037 -0.019 0.000 0.823 251 A CB -0.108 18.878 19.000 -0.023 0.000 0.846 251 A HN -0.062 nan 8.150 nan 0.000 0.486 252 R N 0.041 120.519 120.500 -0.038 0.000 2.235 252 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 252 R C 0.613 176.861 176.300 -0.086 0.000 1.059 252 R CA 0.395 56.447 56.100 -0.080 0.000 0.997 252 R CB -0.629 29.633 30.300 -0.064 0.000 0.884 252 R HN 0.639 nan 8.270 nan 0.000 0.462 253 H N 0.674 119.681 119.070 -0.105 0.000 2.580 253 H HA 0.149 4.705 4.556 -0.000 0.000 0.322 253 H C -1.887 173.369 175.328 -0.120 0.000 1.082 253 H CA -2.546 53.435 56.048 -0.112 0.000 1.383 253 H CB 1.668 31.443 29.762 0.021 0.000 1.450 253 H HN -0.147 nan 8.280 nan 0.000 0.505 254 P HA -0.073 nan 4.420 nan 0.000 0.223 254 P C 1.061 178.485 177.300 0.206 0.000 1.144 254 P CA 1.005 64.150 63.100 0.075 0.000 0.783 254 P CB 0.259 31.942 31.700 -0.029 0.000 0.771 255 L N -2.207 119.263 121.223 0.411 0.000 2.640 255 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 255 L C 0.190 177.032 176.870 -0.047 0.000 1.123 255 L CA -0.085 54.820 54.840 0.107 0.000 0.900 255 L CB 0.388 42.492 42.059 0.074 0.000 1.146 255 L HN -0.265 nan 8.230 nan 0.000 0.484 256 V N 1.022 120.919 119.914 -0.028 0.000 2.350 256 V HA 0.460 4.580 4.120 -0.000 0.000 0.285 256 V C 0.566 176.698 176.094 0.063 0.000 1.014 256 V CA -0.872 61.400 62.300 -0.046 0.000 0.831 256 V CB 1.415 33.168 31.823 -0.117 0.000 1.000 256 V HN 0.213 nan 8.190 nan 0.000 0.433 257 A N 4.390 127.284 122.820 0.124 0.000 2.520 257 A HA 0.599 4.919 4.320 -0.000 0.000 0.245 257 A C 0.651 178.434 177.584 0.333 0.000 1.072 257 A CA 0.433 52.622 52.037 0.254 0.000 0.761 257 A CB 0.241 19.413 19.000 0.287 0.000 1.004 257 A HN 1.371 nan 8.150 nan 0.000 0.499 258 A N 3.166 126.223 122.820 0.396 0.000 2.280 258 A HA 0.684 5.004 4.320 -0.000 0.000 0.320 258 A C -0.464 177.492 177.584 0.621 0.000 1.366 258 A CA -0.422 51.846 52.037 0.385 0.000 0.938 258 A CB -0.233 18.979 19.000 0.352 0.000 1.157 258 A HN 1.623 nan 8.150 nan 0.000 0.536 259 Y N 0.628 121.025 120.300 0.162 0.000 2.656 259 Y HA 0.802 5.352 4.550 -0.000 0.000 0.334 259 Y C -3.462 172.242 175.900 -0.327 0.000 1.179 259 Y CA -2.909 55.132 58.100 -0.098 0.000 1.050 259 Y CB 1.019 39.521 38.460 0.071 0.000 1.308 259 Y HN 0.338 nan 8.280 nan 0.000 0.456 260 P HA 0.491 nan 4.420 nan 0.000 0.284 260 P C -0.917 176.142 177.300 -0.401 0.000 1.258 260 P CA -0.260 62.434 63.100 -0.676 0.000 0.824 260 P CB 1.454 32.459 31.700 -1.157 0.000 1.038 261 I N 1.585 121.947 120.570 -0.347 0.000 2.583 261 I HA 0.212 4.382 4.170 -0.000 0.000 0.276 261 I C -0.887 175.208 176.117 -0.037 0.000 1.089 261 I CA -0.736 60.510 61.300 -0.091 0.000 1.103 261 I CB 1.559 39.506 38.000 -0.088 0.000 1.209 261 I HN -0.081 nan 8.210 nan 0.000 0.484 262 V N 5.714 125.660 119.914 0.053 0.000 2.394 262 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 262 V C -0.276 175.986 176.094 0.280 0.000 1.031 262 V CA -0.364 62.008 62.300 0.120 0.000 0.881 262 V CB 1.330 33.209 31.823 0.093 0.000 0.982 262 V HN 0.791 nan 8.190 nan 0.000 0.451 263 H N 2.255 121.377 119.070 0.087 0.000 2.894 263 H HA 0.864 5.420 4.556 -0.000 0.000 0.368 263 H C -1.383 173.971 175.328 0.044 0.000 1.181 263 H CA -1.227 54.867 56.048 0.078 0.000 1.146 263 H CB 1.907 31.691 29.762 0.038 0.000 1.839 263 H HN 0.291 nan 8.280 nan 0.000 0.557 264 V N 1.505 121.329 119.914 -0.150 0.000 2.427 264 V HA 0.200 4.320 4.120 -0.000 0.000 0.286 264 V C -0.514 175.431 176.094 -0.250 0.000 1.034 264 V CA -0.457 61.657 62.300 -0.309 0.000 0.893 264 V CB 1.132 32.786 31.823 -0.282 0.000 0.982 264 V HN 0.911 nan 8.190 nan 0.000 0.452 265 D N 4.491 124.735 120.400 -0.261 0.000 2.408 265 D HA 0.418 5.058 4.640 -0.000 0.000 0.243 265 D C -0.448 175.814 176.300 -0.063 0.000 1.075 265 D CA -0.455 53.484 54.000 -0.102 0.000 0.832 265 D CB 1.550 42.331 40.800 -0.031 0.000 1.162 265 D HN 0.538 nan 8.370 nan 0.000 0.515 266 M N 4.012 123.594 119.600 -0.031 0.000 2.113 266 M HA 0.282 4.762 4.480 -0.000 0.000 0.352 266 M C 0.196 176.489 176.300 -0.011 0.000 1.170 266 M CA -0.176 55.105 55.300 -0.031 0.000 1.053 266 M CB 1.165 33.749 32.600 -0.025 0.000 1.601 266 M HN 0.464 nan 8.290 nan 0.000 0.459 267 E N 2.595 122.782 120.200 -0.021 0.000 2.102 267 E HA -0.008 4.342 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 0.639 57.028 56.400 -0.018 0.000 0.821 267 E CB 0.333 30.013 29.700 -0.034 0.000 0.777 267 E HN 0.817 nan 8.360 nan 0.000 0.460 268 N N -0.037 118.652 118.700 -0.019 0.000 2.935 268 N HA 0.232 4.971 4.740 -0.000 0.000 0.248 268 N C -1.057 174.437 175.510 -0.027 0.000 1.276 268 N CA -0.741 52.298 53.050 -0.017 0.000 0.906 268 N CB 0.739 39.215 38.487 -0.018 0.000 1.564 268 N HN 0.061 nan 8.380 nan 0.000 0.500 269 I N -2.365 118.185 120.570 -0.033 0.000 3.206 269 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 269 I C -1.130 174.945 176.117 -0.070 0.000 1.103 269 I CA -1.217 60.053 61.300 -0.050 0.000 0.985 269 I CB 2.349 40.315 38.000 -0.057 0.000 1.240 269 I HN 0.599 nan 8.210 nan 0.000 0.464 270 I N 2.380 122.903 120.570 -0.078 0.000 2.827 270 I HA 0.534 4.704 4.170 -0.000 0.000 0.298 270 I C -1.826 174.234 176.117 -0.096 0.000 1.235 270 I CA -0.762 60.481 61.300 -0.094 0.000 1.021 270 I CB 2.388 40.350 38.000 -0.063 0.000 1.259 270 I HN 0.594 nan 8.210 nan 0.000 0.427 271 L N 5.783 126.934 121.223 -0.119 0.000 2.370 271 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 271 L C -0.597 176.241 176.870 -0.053 0.000 1.002 271 L CA -0.338 54.459 54.840 -0.071 0.000 0.818 271 L CB 2.147 44.164 42.059 -0.071 0.000 1.325 271 L HN 0.777 nan 8.230 nan 0.000 0.418 272 S N 0.180 115.862 115.700 -0.030 0.000 2.703 272 S HA 0.533 5.003 4.470 -0.000 0.000 0.273 272 S C -1.661 172.905 174.600 -0.056 0.000 1.178 272 S CA -1.186 56.984 58.200 -0.050 0.000 0.838 272 S CB 1.880 65.057 63.200 -0.039 0.000 1.178 272 S HN 0.605 nan 8.310 nan 0.000 0.494 273 K N 0.473 120.838 120.400 -0.058 0.000 2.221 273 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 273 K C -0.469 176.114 176.600 -0.028 0.000 0.944 273 K CA -0.868 55.388 56.287 -0.052 0.000 0.823 273 K CB 0.671 33.132 32.500 -0.064 0.000 1.113 273 K HN 0.410 nan 8.250 nan 0.000 0.431 288 T N -1.109 113.431 114.554 -0.024 0.000 2.928 288 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 288 T C -0.087 174.579 174.700 -0.057 0.000 1.000 288 T CA -0.705 61.367 62.100 -0.045 0.000 0.989 288 T CB 1.489 70.332 68.868 -0.042 0.000 1.005 288 T HN 0.251 nan 8.240 nan 0.000 0.442 289 I N 3.023 123.526 120.570 -0.111 0.000 2.322 289 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 289 I C 0.622 176.640 176.117 -0.164 0.000 1.060 289 I CA -0.349 60.854 61.300 -0.162 0.000 1.309 289 I CB 1.146 38.903 38.000 -0.405 0.000 1.415 289 I HN 0.681 nan 8.210 nan 0.000 0.492 290 S N 7.002 122.654 115.700 -0.081 0.000 2.532 290 S HA 0.406 4.876 4.470 -0.000 0.000 0.318 290 S C -0.341 174.243 174.600 -0.026 0.000 1.083 290 S CA -0.739 57.424 58.200 -0.062 0.000 1.131 290 S CB -0.030 63.147 63.200 -0.038 0.000 0.973 290 S HN 0.339 nan 8.310 nan 0.000 0.468 291 K N 2.968 123.351 120.400 -0.028 0.000 2.221 291 K HA 0.503 4.823 4.320 -0.000 0.000 0.243 291 K C -0.417 176.194 176.600 0.019 0.000 0.968 291 K CA -0.932 55.374 56.287 0.032 0.000 0.846 291 K CB 0.953 33.526 32.500 0.122 0.000 1.141 291 K HN 0.508 nan 8.250 nan 0.000 0.434 292 N N 0.492 119.208 118.700 0.027 0.000 2.513 292 N HA 0.311 5.051 4.740 -0.000 0.000 0.274 292 N C -0.516 175.012 175.510 0.030 0.000 1.189 292 N CA -0.002 53.058 53.050 0.016 0.000 0.975 292 N CB 0.976 39.468 38.487 0.008 0.000 1.157 292 N HN 0.565 nan 8.380 nan 0.000 0.465 293 T N -2.667 111.900 114.554 0.021 0.000 2.916 293 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 293 T C -0.590 174.127 174.700 0.028 0.000 1.055 293 T CA -0.815 61.304 62.100 0.031 0.000 1.009 293 T CB 1.169 70.053 68.868 0.025 0.000 1.118 293 T HN 0.172 nan 8.240 nan 0.000 0.497 294 S N 0.922 116.644 115.700 0.038 0.000 2.532 294 S HA 0.735 5.204 4.470 -0.000 0.000 0.299 294 S C -0.607 174.022 174.600 0.049 0.000 1.105 294 S CA -0.785 57.439 58.200 0.041 0.000 1.018 294 S CB 1.802 65.025 63.200 0.039 0.000 1.021 294 S HN 0.904 nan 8.310 nan 0.000 0.483 295 T N 2.120 116.711 114.554 0.061 0.000 2.885 295 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 295 T C -0.574 174.185 174.700 0.097 0.000 1.019 295 T CA -0.677 61.469 62.100 0.077 0.000 1.010 295 T CB 1.582 70.500 68.868 0.082 0.000 1.022 295 T HN 0.422 nan 8.240 nan 0.000 0.466 296 S N 1.246 116.999 115.700 0.088 0.000 2.571 296 S HA 0.454 4.924 4.470 -0.000 0.000 0.284 296 S C -0.392 174.231 174.600 0.037 0.000 1.128 296 S CA -0.842 57.397 58.200 0.064 0.000 0.970 296 S CB 1.816 65.037 63.200 0.034 0.000 1.039 296 S HN 0.580 nan 8.310 nan 0.000 0.485 297 R N 2.162 122.620 120.500 -0.070 0.000 2.489 297 R HA 0.262 4.602 4.340 -0.000 0.000 0.287 297 R C 0.288 176.538 176.300 -0.084 0.000 1.053 297 R CA 0.275 56.247 56.100 -0.213 0.000 1.036 297 R CB 0.227 30.134 30.300 -0.656 0.000 0.966 297 R HN 0.783 nan 8.270 nan 0.000 0.432 298 T N 0.814 115.355 114.554 -0.022 0.000 2.948 298 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 298 T C -0.766 173.983 174.700 0.082 0.000 1.019 298 T CA -0.772 61.343 62.100 0.026 0.000 1.013 298 T CB 1.674 70.559 68.868 0.028 0.000 1.117 298 T HN 0.813 nan 8.240 nan 0.000 0.533 299 H N -0.308 118.747 119.070 -0.026 0.000 3.128 299 H HA 0.521 5.077 4.556 -0.000 0.000 0.336 299 H C -0.477 174.842 175.328 -0.015 0.000 1.026 299 H CA -0.214 55.823 56.048 -0.018 0.000 1.376 299 H CB 1.495 31.241 29.762 -0.026 0.000 1.882 299 H HN 1.113 nan 8.280 nan 0.000 0.479 300 T N 0.645 114.939 114.554 -0.433 0.000 2.762 300 T HA 0.272 4.622 4.350 -0.000 0.000 0.272 300 T C 0.740 175.192 174.700 -0.414 0.000 0.982 300 T CA -0.284 61.644 62.100 -0.287 0.000 1.013 300 T CB 0.799 69.587 68.868 -0.134 0.000 1.309 300 T HN 0.640 nan 8.240 nan 0.000 0.572 301 S N 0.093 115.687 115.700 -0.177 0.000 2.954 301 S HA 0.050 4.520 4.470 -0.000 0.000 0.234 301 S C 0.521 175.059 174.600 -0.103 0.000 0.978 301 S CA -0.471 57.664 58.200 -0.107 0.000 1.045 301 S CB -1.548 61.633 63.200 -0.032 0.000 0.807 301 S HN 0.858 nan 8.310 nan 0.000 0.508 302 E N 2.393 122.491 120.200 -0.170 0.000 3.025 302 E HA 0.023 4.373 4.350 -0.000 0.000 0.248 302 E C -1.542 175.030 176.600 -0.047 0.000 0.938 302 E CA -1.019 55.319 56.400 -0.103 0.000 0.958 302 E CB -0.616 29.011 29.700 -0.122 0.000 0.898 302 E HN 0.378 nan 8.360 nan 0.000 0.537 328 N N 1.652 120.417 118.700 0.108 0.000 2.529 328 N HA 0.674 5.414 4.740 -0.000 0.000 0.278 328 N C -0.531 175.046 175.510 0.112 0.000 1.146 328 N CA -0.231 52.893 53.050 0.123 0.000 0.980 328 N CB 1.640 40.232 38.487 0.175 0.000 1.124 328 N HN 0.763 nan 8.380 nan 0.000 0.458 329 S N -0.269 115.487 115.700 0.092 0.000 2.556 329 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 329 S C -0.832 173.817 174.600 0.082 0.000 1.135 329 S CA -0.644 57.607 58.200 0.085 0.000 0.858 329 S CB 0.697 63.929 63.200 0.053 0.000 1.114 329 S HN 0.630 nan 8.310 nan 0.000 0.468 330 S N 1.691 117.452 115.700 0.101 0.000 2.811 330 S HA 0.896 5.366 4.470 -0.000 0.000 0.311 330 S C -1.076 173.566 174.600 0.070 0.000 1.152 330 S CA -0.668 57.597 58.200 0.107 0.000 0.864 330 S CB 1.642 64.972 63.200 0.217 0.000 1.226 330 S HN 0.713 nan 8.310 nan 0.000 0.541 331 T N 1.152 115.746 114.554 0.067 0.000 3.237 331 T HA 0.535 4.885 4.350 -0.000 0.000 0.319 331 T C -0.555 174.175 174.700 0.049 0.000 1.037 331 T CA -0.570 61.559 62.100 0.048 0.000 1.048 331 T CB 1.145 70.036 68.868 0.039 0.000 1.081 331 T HN 1.216 nan 8.240 nan 0.000 0.455 332 V N 1.017 120.955 119.914 0.041 0.000 2.716 332 V HA 1.021 5.141 4.120 -0.000 0.000 0.304 332 V C -0.139 175.981 176.094 0.042 0.000 1.053 332 V CA -0.924 61.400 62.300 0.041 0.000 0.984 332 V CB 1.293 33.135 31.823 0.031 0.000 1.021 332 V HN 1.068 nan 8.190 nan 0.000 0.467 333 A N 4.885 127.734 122.820 0.049 0.000 2.335 333 A HA 0.815 5.135 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 -0.753 51.319 52.037 0.058 0.000 0.757 333 A CB 0.759 19.791 19.000 0.054 0.000 1.188 333 A HN 0.900 nan 8.150 nan 0.000 0.460 334 I N 1.648 122.282 120.570 0.107 0.000 2.428 334 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 334 I C 0.204 176.422 176.117 0.169 0.000 1.019 334 I CA -0.583 60.808 61.300 0.152 0.000 1.351 334 I CB 0.910 39.061 38.000 0.251 0.000 1.412 334 I HN 0.595 nan 8.210 nan 0.000 0.513 335 D N 5.051 125.535 120.400 0.140 0.000 2.488 335 D HA -0.091 4.549 4.640 -0.000 0.000 0.238 335 D C 1.115 177.489 176.300 0.124 0.000 1.138 335 D CA 0.370 54.417 54.000 0.079 0.000 0.873 335 D CB 0.620 41.438 40.800 0.030 0.000 1.183 335 D HN 0.614 nan 8.370 nan 0.000 0.458 336 H N 0.697 119.786 119.070 0.032 0.000 2.648 336 H HA 0.198 4.754 4.556 -0.000 0.000 0.265 336 H C -0.049 175.233 175.328 -0.077 0.000 0.961 336 H CA -0.482 55.547 56.048 -0.031 0.000 1.185 336 H CB 0.163 29.898 29.762 -0.045 0.000 1.449 336 H HN 0.041 nan 8.280 nan 0.000 0.523 337 S N 1.768 117.191 115.700 -0.461 0.000 2.565 337 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 337 S C 0.759 175.306 174.600 -0.089 0.000 1.326 337 S CA -0.692 57.308 58.200 -0.333 0.000 1.045 337 S CB 1.304 64.303 63.200 -0.334 0.000 0.918 337 S HN 0.208 nan 8.310 nan 0.000 0.505 346 W N 2.029 123.423 121.300 0.156 0.000 2.353 346 W HA 0.040 4.700 4.660 -0.000 0.000 0.319 346 W C 2.592 179.262 176.519 0.251 0.000 1.207 346 W CA 1.628 59.118 57.345 0.242 0.000 1.291 346 W CB -1.148 28.484 29.460 0.287 0.000 1.159 346 W HN 0.895 nan 8.180 nan 0.000 0.478 347 A N -0.246 122.880 122.820 0.510 0.000 2.125 347 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 347 A C 1.810 179.456 177.584 0.104 0.000 1.156 347 A CA 1.713 53.872 52.037 0.203 0.000 0.671 347 A CB -0.299 18.825 19.000 0.207 0.000 0.794 347 A HN 0.211 nan 8.150 nan 0.000 0.459 348 E N -1.375 118.915 120.200 0.151 0.000 2.290 348 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 348 E C 1.895 178.545 176.600 0.084 0.000 0.948 348 E CA 1.074 57.536 56.400 0.103 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 1.531 116.157 114.554 0.119 0.000 2.803 349 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 349 T C 1.005 175.726 174.700 0.036 0.000 1.052 349 T CA 1.058 63.213 62.100 0.091 0.000 1.136 349 T CB -0.094 68.852 68.868 0.130 0.000 0.864 349 T HN 0.068 nan 8.240 nan 0.000 0.467 350 M N 0.995 120.598 119.600 0.006 0.000 2.149 350 M HA 0.454 4.934 4.480 -0.000 0.000 0.342 350 M C 0.699 176.968 176.300 -0.051 0.000 1.068 350 M CA -0.653 54.615 55.300 -0.053 0.000 0.991 350 M CB 1.655 34.172 32.600 -0.139 0.000 1.596 350 M HN -0.018 nan 8.290 nan 0.000 0.439 351 G N 5.117 113.899 108.800 -0.031 0.000 2.726 351 G HA2 0.299 4.259 3.960 -0.000 0.000 0.283 351 G HA3 0.299 4.259 3.960 -0.000 0.000 0.283 351 G C -0.230 174.654 174.900 -0.027 0.000 0.689 351 G CA -0.255 44.836 45.100 -0.016 0.000 2.087 351 G HN 0.643 nan 8.290 nan 0.000 0.546 352 L N 2.322 123.530 121.223 -0.024 0.000 2.264 352 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 352 L C -0.345 176.573 176.870 0.081 0.000 1.044 352 L CA -0.936 53.902 54.840 -0.003 0.000 0.807 352 L CB 1.071 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 0.926 119.640 118.700 0.023 0.000 2.443 353 N HA 0.270 5.010 4.740 -0.000 0.000 0.293 353 N C 0.921 176.309 175.510 -0.203 0.000 1.159 353 N CA -0.570 52.432 53.050 -0.079 0.000 0.904 353 N CB 1.473 39.919 38.487 -0.068 0.000 1.214 353 N HN 0.392 nan 8.380 nan 0.000 0.513 354 T N 0.527 114.815 114.554 -0.443 0.000 2.802 354 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 354 T C 1.094 175.677 174.700 -0.196 0.000 1.062 354 T CA 1.789 63.552 62.100 -0.562 0.000 1.133 354 T CB -0.084 68.544 68.868 -0.400 0.000 0.852 354 T HN 0.661 nan 8.240 nan 0.000 0.485 355 A N 0.732 123.489 122.820 -0.105 0.000 2.630 355 A HA 0.402 4.722 4.320 -0.000 0.000 0.290 355 A C -0.204 177.378 177.584 -0.002 0.000 1.267 355 A CA -0.531 51.486 52.037 -0.034 0.000 0.950 355 A CB 0.262 19.241 19.000 -0.036 0.000 1.144 355 A HN 0.201 nan 8.150 nan 0.000 0.527 356 D N 0.273 120.686 120.400 0.021 0.000 2.487 356 D HA 0.638 5.278 4.640 -0.000 0.000 0.262 356 D C 0.050 176.381 176.300 0.052 0.000 1.130 356 D CA 0.263 54.280 54.000 0.028 0.000 1.038 356 D CB 1.393 42.203 40.800 0.016 0.000 1.142 356 D HN 0.226 nan 8.370 nan 0.000 0.575 357 T N -2.429 112.141 114.554 0.025 0.000 2.971 357 T HA 0.756 5.106 4.350 -0.000 0.000 0.304 357 T C -0.668 174.035 174.700 0.005 0.000 1.038 357 T CA -1.036 61.083 62.100 0.033 0.000 1.007 357 T CB 1.460 70.350 68.868 0.037 0.000 1.055 357 T HN 0.368 nan 8.240 nan 0.000 0.451 358 A N 3.114 125.944 122.820 0.017 0.000 2.304 358 A HA 0.817 5.137 4.320 -0.000 0.000 0.301 358 A C 0.438 178.051 177.584 0.048 0.000 1.132 358 A CA -1.092 50.953 52.037 0.013 0.000 0.819 358 A CB 0.694 19.727 19.000 0.054 0.000 1.094 358 A HN 1.069 nan 8.150 nan 0.000 0.492 359 R N 1.652 122.168 120.500 0.027 0.000 2.532 359 R HA 0.691 5.031 4.340 -0.000 0.000 0.295 359 R C -1.632 174.680 176.300 0.019 0.000 0.968 359 R CA -0.650 55.463 56.100 0.022 0.000 0.916 359 R CB 1.045 31.348 30.300 0.006 0.000 1.124 359 R HN 0.480 nan 8.270 nan 0.000 0.463 360 L N 2.711 123.942 121.223 0.015 0.000 2.317 360 L HA 0.486 4.825 4.340 -0.000 0.000 0.281 360 L C -1.364 175.501 176.870 -0.009 0.000 1.024 360 L CA -0.404 54.437 54.840 0.000 0.000 0.810 360 L CB 1.405 43.467 42.059 0.004 0.000 1.240 360 L HN 0.878 nan 8.230 nan 0.000 0.427 361 N N 3.856 122.543 118.700 -0.022 0.000 2.594 361 N HA 0.713 5.453 4.740 -0.000 0.000 0.280 361 N C -1.678 173.815 175.510 -0.030 0.000 1.156 361 N CA 0.006 53.043 53.050 -0.022 0.000 0.831 361 N CB 1.561 40.034 38.487 -0.023 0.000 1.379 361 N HN 0.827 nan 8.380 nan 0.000 0.536 362 A N 2.493 125.297 122.820 -0.027 0.000 2.387 362 A HA 0.761 5.081 4.320 -0.000 0.000 0.303 362 A C -0.937 176.628 177.584 -0.032 0.000 1.145 362 A CA -0.692 51.327 52.037 -0.031 0.000 0.801 362 A CB 0.939 19.920 19.000 -0.031 0.000 1.342 362 A HN 0.581 nan 8.150 nan 0.000 0.440 363 N N 0.064 118.742 118.700 -0.036 0.000 2.372 363 N HA 0.638 5.378 4.740 -0.000 0.000 0.285 363 N C -1.026 174.453 175.510 -0.052 0.000 1.008 363 N CA -0.215 52.811 53.050 -0.041 0.000 0.880 363 N CB 1.396 39.859 38.487 -0.040 0.000 1.239 363 N HN 0.659 nan 8.380 nan 0.000 0.484 364 I N -1.476 119.053 120.570 -0.068 0.000 2.934 364 I HA 0.740 4.910 4.170 -0.000 0.000 0.306 364 I C -0.390 175.661 176.117 -0.109 0.000 1.110 364 I CA -0.999 60.237 61.300 -0.106 0.000 1.019 364 I CB 1.979 39.878 38.000 -0.167 0.000 1.227 364 I HN 0.382 nan 8.210 nan 0.000 0.434 365 R N 1.914 122.346 120.500 -0.113 0.000 2.808 365 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 365 R C -1.812 174.416 176.300 -0.119 0.000 0.995 365 R CA -0.914 55.161 56.100 -0.042 0.000 0.917 365 R CB 1.039 31.388 30.300 0.081 0.000 1.217 365 R HN 0.606 nan 8.270 nan 0.000 0.471 366 Y N 0.254 120.592 120.300 0.063 0.000 2.310 366 Y HA 0.424 4.974 4.550 -0.000 0.000 0.326 366 Y C 0.110 175.938 175.900 -0.120 0.000 1.151 366 Y CA -0.639 57.451 58.100 -0.017 0.000 1.195 366 Y CB 1.990 40.492 38.460 0.069 0.000 1.210 366 Y HN 0.177 nan 8.280 nan 0.000 0.483 367 V N 3.123 122.935 119.914 -0.170 0.000 2.540 367 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 367 V C -0.642 175.376 176.094 -0.127 0.000 1.035 367 V CA -1.132 60.980 62.300 -0.315 0.000 0.873 367 V CB 1.710 33.215 31.823 -0.530 0.000 0.992 367 V HN 0.681 nan 8.190 nan 0.000 0.428 368 N N 2.794 121.401 118.700 -0.155 0.000 2.527 368 N HA 0.202 4.942 4.740 -0.000 0.000 0.236 368 N C 0.731 176.162 175.510 -0.133 0.000 0.999 368 N CA -0.030 52.931 53.050 -0.149 0.000 0.935 368 N CB 1.591 39.955 38.487 -0.206 0.000 1.132 368 N HN 0.841 nan 8.380 nan 0.000 0.511 369 T N -0.238 114.263 114.554 -0.087 0.000 3.186 369 T HA 0.334 4.684 4.350 -0.000 0.000 0.257 369 T C 0.928 175.538 174.700 -0.151 0.000 1.029 369 T CA -0.396 61.647 62.100 -0.096 0.000 0.916 369 T CB -0.008 68.817 68.868 -0.073 0.000 1.041 369 T HN 0.271 nan 8.240 nan 0.000 0.562 370 G N 1.278 109.942 108.800 -0.226 0.000 2.574 370 G HA2 0.438 4.398 3.960 -0.000 0.000 0.248 370 G HA3 0.438 4.398 3.960 -0.000 0.000 0.248 370 G C 0.751 175.469 174.900 -0.304 0.000 1.422 370 G CA 0.139 45.024 45.100 -0.358 0.000 1.051 370 G HN 0.394 nan 8.290 nan 0.000 0.560 371 T N -3.642 110.693 114.554 -0.366 0.000 3.084 371 T HA 0.631 4.981 4.350 -0.000 0.000 0.270 371 T C 0.278 174.899 174.700 -0.131 0.000 1.008 371 T CA 0.624 62.596 62.100 -0.214 0.000 0.900 371 T CB 0.309 69.067 68.868 -0.183 0.000 1.084 371 T HN 1.100 nan 8.240 nan 0.000 0.538 372 A N 1.732 124.453 122.820 -0.164 0.000 2.539 372 A HA 0.870 5.189 4.320 -0.000 0.000 0.296 372 A C -3.299 174.210 177.584 -0.126 0.000 1.073 372 A CA -2.037 49.991 52.037 -0.015 0.000 0.700 372 A CB 1.556 20.700 19.000 0.240 0.000 1.296 372 A HN 0.126 nan 8.150 nan 0.000 0.405 373 P HA 0.553 nan 4.420 nan 0.000 0.286 373 P C -0.569 176.705 177.300 -0.044 0.000 1.261 373 P CA -0.306 62.739 63.100 -0.091 0.000 0.821 373 P CB 0.817 32.472 31.700 -0.075 0.000 1.013 374 I N -0.651 119.775 120.570 -0.241 0.000 2.577 374 I HA 0.439 4.609 4.170 -0.000 0.000 0.305 374 I C -0.252 175.786 176.117 -0.132 0.000 0.986 374 I CA -0.546 60.690 61.300 -0.106 0.000 1.189 374 I CB 1.399 39.230 38.000 -0.281 0.000 1.355 374 I HN 0.288 nan 8.210 nan 0.000 0.476 375 Y N 1.978 122.305 120.300 0.045 0.000 3.059 375 Y HA 0.074 4.624 4.550 -0.000 0.000 0.212 375 Y C 2.069 177.953 175.900 -0.026 0.000 0.947 375 Y CA 0.922 59.032 58.100 0.016 0.000 1.571 375 Y CB -0.340 38.165 38.460 0.074 0.000 1.432 375 Y HN 0.675 nan 8.280 nan 0.000 0.450 376 N N 0.345 119.167 118.700 0.203 0.000 2.197 376 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 376 N C 0.381 175.912 175.510 0.034 0.000 1.030 376 N CA 0.745 53.854 53.050 0.098 0.000 0.851 376 N CB -0.964 37.582 38.487 0.097 0.000 1.003 376 N HN 0.078 nan 8.380 nan 0.000 0.430 377 V N 0.537 120.487 119.914 0.060 0.000 3.214 377 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 377 V C -0.178 175.896 176.094 -0.035 0.000 1.078 377 V CA -0.717 61.602 62.300 0.033 0.000 1.077 377 V CB 1.241 33.114 31.823 0.084 0.000 1.121 377 V HN 0.180 nan 8.190 nan 0.000 0.468 378 L N 3.094 124.281 121.223 -0.060 0.000 2.422 378 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 378 L C -2.662 174.173 176.870 -0.058 0.000 0.984 378 L CA -1.887 52.853 54.840 -0.167 0.000 0.819 378 L CB 2.375 44.230 42.059 -0.340 0.000 1.330 378 L HN 0.392 nan 8.230 nan 0.000 0.410 379 P HA 0.208 nan 4.420 nan 0.000 0.271 379 P C -0.824 176.553 177.300 0.128 0.000 1.218 379 P CA -0.208 62.953 63.100 0.101 0.000 0.780 379 P CB 0.375 32.208 31.700 0.223 0.000 0.901 380 T N 1.971 116.580 114.554 0.091 0.000 2.916 380 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 380 T C 0.192 174.965 174.700 0.122 0.000 1.025 380 T CA 0.488 62.647 62.100 0.098 0.000 1.142 380 T CB -0.140 68.763 68.868 0.058 0.000 0.947 380 T HN 0.466 nan 8.240 nan 0.000 0.544 381 T N 1.483 116.113 114.554 0.127 0.000 3.172 381 T HA 0.515 4.865 4.350 -0.000 0.000 0.320 381 T C -1.000 173.745 174.700 0.076 0.000 1.085 381 T CA -0.858 61.309 62.100 0.113 0.000 1.052 381 T CB 0.810 69.767 68.868 0.147 0.000 1.107 381 T HN 0.596 nan 8.240 nan 0.000 0.458 382 S N 5.165 120.899 115.700 0.057 0.000 2.473 382 S HA 0.683 5.153 4.470 -0.000 0.000 0.307 382 S C -0.280 174.339 174.600 0.033 0.000 1.094 382 S CA -0.925 57.301 58.200 0.044 0.000 1.070 382 S CB 1.302 64.526 63.200 0.040 0.000 1.019 382 S HN 0.915 nan 8.310 nan 0.000 0.480 383 L N 3.867 125.106 121.223 0.026 0.000 2.380 383 L HA 0.648 4.987 4.340 -0.000 0.000 0.273 383 L C -1.275 175.608 176.870 0.021 0.000 1.138 383 L CA -0.322 54.529 54.840 0.018 0.000 0.832 383 L CB 0.794 42.859 42.059 0.012 0.000 1.124 383 L HN 0.665 nan 8.230 nan 0.000 0.454 384 V N 5.793 125.719 119.914 0.019 0.000 2.623 384 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 384 V C -0.550 175.553 176.094 0.015 0.000 1.054 384 V CA -0.660 61.651 62.300 0.019 0.000 0.882 384 V CB 1.866 33.701 31.823 0.020 0.000 1.002 384 V HN 0.577 nan 8.190 nan 0.000 0.424 385 L N 4.865 126.097 121.223 0.015 0.000 2.325 385 L HA 0.958 5.298 4.340 -0.000 0.000 0.279 385 L C 0.748 177.624 176.870 0.011 0.000 1.054 385 L CA 1.692 56.538 54.840 0.011 0.000 0.804 385 L CB 0.958 43.023 42.059 0.010 0.000 1.200 385 L HN 1.097 nan 8.230 nan 0.000 0.436 386 G N 4.424 113.228 108.800 0.007 0.000 2.569 386 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.259 386 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.259 386 G C 0.636 175.541 174.900 0.009 0.000 1.263 386 G CA 0.388 45.492 45.100 0.007 0.000 0.928 386 G HN 0.765 nan 8.290 nan 0.000 0.572 387 K N 1.076 121.481 120.400 0.009 0.000 2.167 387 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 387 K C 1.616 178.223 176.600 0.011 0.000 1.052 387 K CA 1.647 57.939 56.287 0.009 0.000 0.956 387 K CB -0.044 32.460 32.500 0.007 0.000 0.735 387 K HN 0.642 nan 8.250 nan 0.000 0.451 388 N N -1.037 117.671 118.700 0.013 0.000 1.986 388 N HA -0.060 4.680 4.740 -0.000 0.000 0.227 388 N C -0.510 175.011 175.510 0.018 0.000 1.387 388 N CA -0.192 52.867 53.050 0.015 0.000 0.810 388 N CB -0.051 38.444 38.487 0.014 0.000 1.140 388 N HN -0.088 nan 8.380 nan 0.000 0.504 389 Q N 1.486 121.297 119.800 0.018 0.000 2.388 389 Q HA 0.053 4.393 4.340 -0.000 0.000 0.246 389 Q C -0.361 175.652 176.000 0.022 0.000 1.246 389 Q CA 0.402 56.218 55.803 0.021 0.000 0.895 389 Q CB -0.027 28.725 28.738 0.022 0.000 1.510 389 Q HN 0.236 nan 8.270 nan 0.000 0.503 390 T N 2.671 117.240 114.554 0.023 0.000 2.723 390 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 390 T C 1.031 175.747 174.700 0.027 0.000 0.925 390 T CA -0.480 61.635 62.100 0.025 0.000 1.030 390 T CB 0.279 69.162 68.868 0.025 0.000 0.905 390 T HN 0.555 nan 8.240 nan 0.000 0.502 391 L N 3.859 125.097 121.223 0.026 0.000 2.209 391 L HA 0.445 4.785 4.340 -0.000 0.000 0.207 391 L C 1.296 178.183 176.870 0.028 0.000 1.094 391 L CA 0.184 55.041 54.840 0.027 0.000 0.790 391 L CB -0.377 41.697 42.059 0.024 0.000 0.932 391 L HN 0.761 nan 8.230 nan 0.000 0.447 392 A N -0.506 122.330 122.820 0.028 0.000 2.608 392 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 392 A C -0.705 176.900 177.584 0.036 0.000 1.066 392 A CA -0.216 51.840 52.037 0.032 0.000 0.676 392 A CB 1.321 20.338 19.000 0.028 0.000 1.277 392 A HN 0.019 nan 8.150 nan 0.000 0.413 393 T N -0.650 113.930 114.554 0.044 0.000 2.886 393 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 393 T C -0.723 174.016 174.700 0.064 0.000 1.012 393 T CA -0.399 61.732 62.100 0.052 0.000 0.982 393 T CB 0.669 69.567 68.868 0.050 0.000 1.018 393 T HN 0.600 nan 8.240 nan 0.000 0.451 394 I N 2.645 123.262 120.570 0.079 0.000 2.331 394 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 394 I C 1.222 177.406 176.117 0.112 0.000 0.998 394 I CA -1.037 60.325 61.300 0.102 0.000 1.267 394 I CB 1.091 39.170 38.000 0.131 0.000 1.386 394 I HN 1.012 nan 8.210 nan 0.000 0.476 395 K N 4.305 124.768 120.400 0.105 0.000 2.402 395 K HA 0.404 4.724 4.320 -0.000 0.000 0.265 395 K C 0.383 177.039 176.600 0.094 0.000 0.978 395 K CA 0.349 56.692 56.287 0.094 0.000 0.913 395 K CB 0.071 32.629 32.500 0.096 0.000 0.954 395 K HN 0.832 nan 8.250 nan 0.000 0.511 396 A N 1.406 124.269 122.820 0.071 0.000 3.016 396 A HA 0.546 4.866 4.320 -0.000 0.000 0.303 396 A C 0.747 178.358 177.584 0.046 0.000 1.507 396 A CA 0.224 52.293 52.037 0.054 0.000 1.196 396 A CB -1.293 17.732 19.000 0.042 0.000 1.169 396 A HN 1.360 nan 8.150 nan 0.000 0.544 397 K N 0.734 121.161 120.400 0.046 0.000 2.543 397 K HA 0.390 4.710 4.320 -0.000 0.000 0.279 397 K C 0.139 176.758 176.600 0.031 0.000 1.001 397 K CA 0.860 57.173 56.287 0.044 0.000 1.088 397 K CB -0.718 31.807 32.500 0.042 0.000 0.863 397 K HN 1.395 nan 8.250 nan 0.000 0.488 398 E N 1.150 121.373 120.200 0.039 0.000 2.092 398 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 398 E C 1.007 177.629 176.600 0.036 0.000 0.919 398 E CA 0.344 56.766 56.400 0.037 0.000 0.760 398 E CB -0.649 29.073 29.700 0.037 0.000 1.106 398 E HN 2.157 nan 8.360 nan 0.000 0.408 399 N N -0.170 118.551 118.700 0.035 0.000 2.732 399 N HA -0.287 4.453 4.740 -0.000 0.000 0.250 399 N C 1.497 177.029 175.510 0.036 0.000 1.097 399 N CA 3.039 56.111 53.050 0.037 0.000 0.812 399 N CB -2.409 36.100 38.487 0.037 0.000 1.148 399 N HN 1.628 nan 8.380 nan 0.000 0.572 400 Q N -1.816 118.006 119.800 0.035 0.000 2.389 400 Q HA 0.710 5.050 4.340 -0.000 0.000 0.204 400 Q C 2.015 178.043 176.000 0.046 0.000 0.944 400 Q CA 1.594 57.424 55.803 0.045 0.000 0.908 400 Q CB -0.624 28.146 28.738 0.053 0.000 1.002 400 Q HN 2.402 nan 8.270 nan 0.000 0.493 401 L N 0.919 122.152 121.223 0.016 0.000 2.358 401 L HA 0.635 4.975 4.340 -0.000 0.000 0.274 401 L C 1.305 178.175 176.870 -0.000 0.000 1.136 401 L CA 0.287 55.116 54.840 -0.018 0.000 0.970 401 L CB -0.135 41.824 42.059 -0.166 0.000 1.314 401 L HN 0.356 nan 8.230 nan 0.000 0.427 402 S N 0.311 116.038 115.700 0.045 0.000 2.603 402 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 402 S C 1.018 175.656 174.600 0.063 0.000 0.967 402 S CA 0.384 58.620 58.200 0.060 0.000 0.920 402 S CB -0.034 63.204 63.200 0.064 0.000 0.773 402 S HN 0.918 nan 8.310 nan 0.000 0.529 403 Q N 0.072 119.898 119.800 0.044 0.000 2.162 403 Q HA 0.623 4.963 4.340 -0.000 0.000 0.197 403 Q C -0.736 175.209 176.000 -0.091 0.000 1.013 403 Q CA -0.251 55.575 55.803 0.039 0.000 1.040 403 Q CB 0.578 29.425 28.738 0.183 0.000 1.114 403 Q HN 0.130 nan 8.270 nan 0.000 0.547 404 I N 0.439 120.934 120.570 -0.124 0.000 2.608 404 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 404 I C -1.427 174.527 176.117 -0.272 0.000 1.049 404 I CA -0.566 60.552 61.300 -0.304 0.000 1.063 404 I CB 1.843 39.642 38.000 -0.335 0.000 1.248 404 I HN 0.316 nan 8.210 nan 0.000 0.424 405 L N 6.168 127.172 121.223 -0.364 0.000 2.356 405 L HA 0.802 5.142 4.340 -0.000 0.000 0.264 405 L C 0.001 176.718 176.870 -0.254 0.000 1.029 405 L CA -0.287 54.399 54.840 -0.256 0.000 0.897 405 L CB 0.156 42.042 42.059 -0.289 0.000 1.256 405 L HN 0.704 nan 8.230 nan 0.000 0.444 406 A N 5.685 128.395 122.820 -0.183 0.000 2.304 406 A HA 0.774 5.094 4.320 -0.000 0.000 0.271 406 A C -2.438 175.067 177.584 -0.132 0.000 1.091 406 A CA -1.363 50.582 52.037 -0.153 0.000 0.812 406 A CB -0.281 18.660 19.000 -0.099 0.000 1.056 406 A HN 0.593 nan 8.150 nan 0.000 0.489 407 P HA 0.032 nan 4.420 nan 0.000 0.266 407 P C 0.228 177.473 177.300 -0.091 0.000 1.193 407 P CA 0.801 63.824 63.100 -0.128 0.000 0.770 407 P CB 0.225 31.853 31.700 -0.120 0.000 0.836 408 N N 0.355 118.998 118.700 -0.095 0.000 2.741 408 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 408 N C -0.735 174.746 175.510 -0.048 0.000 1.112 408 N CA 0.885 53.895 53.050 -0.066 0.000 0.750 408 N CB -1.587 36.884 38.487 -0.027 0.000 1.119 408 N HN 0.373 nan 8.380 nan 0.000 0.561 409 N N -0.692 117.959 118.700 -0.082 0.000 2.381 409 N HA 0.450 5.190 4.740 -0.000 0.000 0.294 409 N C -1.085 174.378 175.510 -0.079 0.000 1.216 409 N CA -0.209 52.836 53.050 -0.007 0.000 0.803 409 N CB 0.546 39.042 38.487 0.015 0.000 1.372 409 N HN 0.090 nan 8.380 nan 0.000 0.500 410 Y N 0.210 120.532 120.300 0.036 0.000 2.420 410 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 410 Y C -0.561 175.415 175.900 0.126 0.000 1.094 410 Y CA -0.519 57.614 58.100 0.056 0.000 1.126 410 Y CB 1.251 39.722 38.460 0.018 0.000 1.217 410 Y HN 0.386 nan 8.280 nan 0.000 0.462 411 Y N 4.656 125.056 120.300 0.166 0.000 2.329 411 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 411 Y C -3.030 172.976 175.900 0.177 0.000 0.992 411 Y CA -2.927 55.252 58.100 0.131 0.000 1.151 411 Y CB 1.706 40.210 38.460 0.072 0.000 1.150 411 Y HN 0.375 nan 8.280 nan 0.000 0.450 412 P HA 0.294 nan 4.420 nan 0.000 0.279 412 P C -0.625 176.632 177.300 -0.072 0.000 1.252 412 P CA -0.349 62.511 63.100 -0.399 0.000 0.811 412 P CB 1.031 32.461 31.700 -0.450 0.000 1.035 413 S N 1.292 116.984 115.700 -0.014 0.000 2.549 413 S HA -0.035 4.435 4.470 -0.000 0.000 0.278 413 S C 0.727 175.299 174.600 -0.046 0.000 1.344 413 S CA 0.046 58.257 58.200 0.019 0.000 1.025 413 S CB -0.140 63.073 63.200 0.021 0.000 0.851 413 S HN 0.311 nan 8.310 nan 0.000 0.530 414 K N 3.034 123.387 120.400 -0.080 0.000 3.006 414 K HA 0.072 4.392 4.320 -0.000 0.000 0.265 414 K C 0.365 176.911 176.600 -0.090 0.000 1.279 414 K CA -0.019 56.182 56.287 -0.145 0.000 1.229 414 K CB -1.031 31.327 32.500 -0.238 0.000 1.555 414 K HN 0.713 nan 8.250 nan 0.000 0.300 415 N N -0.486 118.174 118.700 -0.067 0.000 1.961 415 N HA 0.003 4.743 4.740 -0.000 0.000 0.219 415 N C -0.568 174.915 175.510 -0.045 0.000 1.432 415 N CA -0.205 52.815 53.050 -0.050 0.000 0.747 415 N CB -0.226 38.240 38.487 -0.035 0.000 1.121 415 N HN 0.074 nan 8.380 nan 0.000 0.575 416 L N 0.855 122.043 121.223 -0.057 0.000 2.370 416 L HA 0.883 5.223 4.340 -0.000 0.000 0.266 416 L C 0.363 177.190 176.870 -0.071 0.000 1.002 416 L CA -1.384 53.420 54.840 -0.060 0.000 0.818 416 L CB 1.963 43.981 42.059 -0.068 0.000 1.325 416 L HN 0.131 nan 8.230 nan 0.000 0.418 417 A N 2.827 125.609 122.820 -0.063 0.000 2.555 417 A HA 0.358 4.678 4.320 -0.000 0.000 0.233 417 A C -2.254 175.283 177.584 -0.079 0.000 1.060 417 A CA -0.356 51.644 52.037 -0.062 0.000 0.759 417 A CB -0.735 18.235 19.000 -0.049 0.000 0.995 417 A HN 0.463 nan 8.150 nan 0.000 0.506 418 P HA 0.335 nan 4.420 nan 0.000 0.293 418 P C -0.358 176.903 177.300 -0.065 0.000 1.298 418 P CA -0.414 62.642 63.100 -0.073 0.000 0.757 418 P CB 0.330 31.994 31.700 -0.059 0.000 1.262 419 I N -0.377 120.163 120.570 -0.050 0.000 2.440 419 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 419 I C 0.458 176.566 176.117 -0.015 0.000 0.995 419 I CA -0.907 60.383 61.300 -0.017 0.000 1.306 419 I CB 1.146 39.171 38.000 0.042 0.000 1.407 419 I HN 0.261 nan 8.210 nan 0.000 0.501 420 A N 7.106 129.924 122.820 -0.003 0.000 2.328 420 A HA 0.546 4.866 4.320 -0.000 0.000 0.284 420 A C -0.511 177.074 177.584 0.002 0.000 1.160 420 A CA -0.383 51.650 52.037 -0.007 0.000 0.818 420 A CB 0.394 19.390 19.000 -0.007 0.000 1.087 420 A HN 0.722 nan 8.150 nan 0.000 0.504 421 L N 3.818 125.037 121.223 -0.007 0.000 2.314 421 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 421 L C 0.201 177.070 176.870 -0.002 0.000 1.068 421 L CA -0.427 54.412 54.840 -0.002 0.000 0.894 421 L CB 0.366 42.418 42.059 -0.012 0.000 1.275 421 L HN 0.855 nan 8.230 nan 0.000 0.432 422 N N 1.631 120.333 118.700 0.004 0.000 2.804 422 N HA 0.221 4.961 4.740 -0.000 0.000 0.233 422 N C 0.402 175.915 175.510 0.006 0.000 1.020 422 N CA 0.107 53.158 53.050 0.000 0.000 1.164 422 N CB 0.034 38.518 38.487 -0.004 0.000 1.571 422 N HN 0.456 nan 8.380 nan 0.000 0.551 423 A N 1.137 123.962 122.820 0.009 0.000 2.322 423 A HA 0.155 4.475 4.320 -0.000 0.000 0.269 423 A C 1.174 178.773 177.584 0.026 0.000 1.094 423 A CA -0.246 51.800 52.037 0.015 0.000 0.807 423 A CB 0.716 19.722 19.000 0.011 0.000 1.047 423 A HN 0.370 nan 8.150 nan 0.000 0.487 424 Q N 0.551 120.369 119.800 0.030 0.000 2.245 424 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 424 Q C 0.556 176.583 176.000 0.047 0.000 0.955 424 Q CA 1.409 57.234 55.803 0.036 0.000 0.870 424 Q CB -0.107 28.652 28.738 0.035 0.000 0.945 424 Q HN 0.934 nan 8.270 nan 0.000 0.461 425 D N -1.188 119.245 120.400 0.055 0.000 2.450 425 D HA 0.380 5.020 4.640 -0.000 0.000 0.238 425 D C 0.130 176.483 176.300 0.088 0.000 1.020 425 D CA 0.134 54.178 54.000 0.074 0.000 1.010 425 D CB 0.654 41.505 40.800 0.085 0.000 1.342 425 D HN 0.268 nan 8.370 nan 0.000 0.530 426 D N -1.592 118.876 120.400 0.115 0.000 2.363 426 D HA 0.271 4.910 4.640 -0.000 0.000 0.220 426 D C 1.018 177.432 176.300 0.191 0.000 0.994 426 D CA 0.948 55.027 54.000 0.131 0.000 0.890 426 D CB -0.158 40.720 40.800 0.130 0.000 0.906 426 D HN 0.417 nan 8.370 nan 0.000 0.530 427 F N -0.030 119.936 119.950 0.026 0.000 2.455 427 F HA 0.175 4.702 4.527 -0.000 0.000 0.278 427 F C 1.154 176.966 175.800 0.020 0.000 0.887 427 F CA 0.607 58.621 58.000 0.023 0.000 1.104 427 F CB 0.618 39.631 39.000 0.021 0.000 0.949 427 F HN 0.070 nan 8.300 nan 0.000 0.750 428 S N 1.228 117.054 115.700 0.210 0.000 2.549 428 S HA 0.143 4.613 4.470 -0.000 0.000 0.283 428 S C 0.560 175.168 174.600 0.014 0.000 1.320 428 S CA 0.031 58.296 58.200 0.108 0.000 1.058 428 S CB 0.857 64.131 63.200 0.124 0.000 0.882 428 S HN 0.368 nan 8.310 nan 0.000 0.498 429 S N 1.240 116.928 115.700 -0.021 0.000 2.930 429 S HA 0.193 4.662 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 -0.420 57.762 58.200 -0.030 0.000 1.233 429 S CB -1.457 61.713 63.200 -0.049 0.000 0.900 429 S HN 0.966 nan 8.310 nan 0.000 0.472 430 T N 0.237 114.798 114.554 0.013 0.000 2.738 430 T HA 0.486 4.835 4.350 -0.000 0.000 0.298 430 T C -2.848 171.863 174.700 0.017 0.000 0.962 430 T CA -2.460 59.651 62.100 0.018 0.000 0.972 430 T CB 0.575 69.461 68.868 0.029 0.000 0.928 430 T HN 0.014 nan 8.240 nan 0.000 0.474 431 P HA 0.132 nan 4.420 nan 0.000 0.269 431 P C 0.011 177.321 177.300 0.017 0.000 1.211 431 P CA -0.376 62.731 63.100 0.011 0.000 0.781 431 P CB 0.363 32.067 31.700 0.007 0.000 0.877 432 I N 1.419 121.999 120.570 0.017 0.000 2.406 432 I HA 0.049 4.219 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 0.184 61.497 61.300 0.022 0.000 1.334 432 I CB -0.498 37.513 38.000 0.018 0.000 1.421 432 I HN 0.254 nan 8.210 nan 0.000 0.513 433 T N 6.235 120.809 114.554 0.032 0.000 2.881 433 T HA 0.627 4.977 4.350 -0.000 0.000 0.278 433 T C -0.145 174.586 174.700 0.052 0.000 0.982 433 T CA -0.769 61.354 62.100 0.039 0.000 0.989 433 T CB 1.935 70.824 68.868 0.036 0.000 1.058 433 T HN 0.533 nan 8.240 nan 0.000 0.529 434 M N 3.033 122.674 119.600 0.068 0.000 2.331 434 M HA 0.208 4.688 4.480 -0.000 0.000 0.228 434 M C -1.059 175.306 176.300 0.109 0.000 0.986 434 M CA -0.768 54.588 55.300 0.092 0.000 0.972 434 M CB 1.148 33.822 32.600 0.122 0.000 2.359 434 M HN 0.862 nan 8.290 nan 0.000 0.459 435 N N 2.284 121.046 118.700 0.103 0.000 2.260 435 N HA -0.023 4.717 4.740 -0.000 0.000 0.230 435 N C 0.504 176.117 175.510 0.172 0.000 1.323 435 N CA 0.165 53.289 53.050 0.124 0.000 0.897 435 N CB 0.324 38.877 38.487 0.110 0.000 1.146 435 N HN 0.605 nan 8.380 nan 0.000 0.460 436 Y N 0.435 120.776 120.300 0.069 0.000 2.070 436 Y HA -0.238 4.311 4.550 -0.000 0.000 0.280 436 Y C 1.674 177.656 175.900 0.136 0.000 1.148 436 Y CA 2.286 60.437 58.100 0.084 0.000 1.125 436 Y CB -0.717 37.768 38.460 0.042 0.000 0.975 436 Y HN 0.720 nan 8.280 nan 0.000 0.492 437 N N -0.355 118.498 118.700 0.256 0.000 2.091 437 N HA -0.285 4.455 4.740 -0.000 0.000 0.193 437 N C 1.813 177.361 175.510 0.063 0.000 1.021 437 N CA 1.664 54.803 53.050 0.147 0.000 0.862 437 N CB -0.254 38.324 38.487 0.153 0.000 1.018 437 N HN 0.554 nan 8.380 nan 0.000 0.429 438 Q N -0.001 119.849 119.800 0.083 0.000 1.993 438 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 438 Q C 1.857 177.893 176.000 0.061 0.000 0.984 438 Q CA 1.429 57.271 55.803 0.066 0.000 0.837 438 Q CB -0.263 28.522 28.738 0.078 0.000 0.902 438 Q HN 0.386 nan 8.270 nan 0.000 0.423 439 F N 1.178 121.091 119.950 -0.062 0.000 2.154 439 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 439 F C 1.741 177.502 175.800 -0.064 0.000 1.087 439 F CA 1.253 59.214 58.000 -0.064 0.000 1.274 439 F CB -0.080 38.857 39.000 -0.106 0.000 1.009 439 F HN 0.016 nan 8.300 nan 0.000 0.485 440 L N -0.079 121.168 121.223 0.040 0.000 1.994 440 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 440 L C 2.534 179.374 176.870 -0.049 0.000 1.071 440 L CA 1.990 56.816 54.840 -0.023 0.000 0.745 440 L CB -0.913 41.096 42.059 -0.083 0.000 0.892 440 L HN 0.205 nan 8.230 nan 0.000 0.431 441 E N 0.400 120.580 120.200 -0.034 0.000 2.086 441 E HA -0.318 4.031 4.350 -0.000 0.000 0.200 441 E C 2.197 178.764 176.600 -0.055 0.000 1.012 441 E CA 1.862 58.243 56.400 -0.032 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 1.425 122.598 121.223 -0.083 0.000 2.046 442 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 442 L C 2.214 179.052 176.870 -0.053 0.000 1.077 442 L CA 2.178 56.968 54.840 -0.083 0.000 0.747 442 L CB -0.491 41.477 42.059 -0.152 0.000 0.896 442 L HN 0.202 nan 8.230 nan 0.000 0.432 443 E N -0.524 119.606 120.200 -0.116 0.000 2.150 443 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 443 E C 2.139 178.607 176.600 -0.219 0.000 0.985 443 E CA 1.035 57.358 56.400 -0.128 0.000 0.814 443 E CB -0.045 29.635 29.700 -0.034 0.000 0.752 443 E HN 0.559 nan 8.360 nan 0.000 0.466 444 K N -0.087 120.234 120.400 -0.132 0.000 2.167 444 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 444 K C 1.987 178.517 176.600 -0.117 0.000 1.052 444 K CA 1.657 57.870 56.287 -0.123 0.000 0.956 444 K CB 0.099 32.552 32.500 -0.079 0.000 0.735 444 K HN 0.189 nan 8.250 nan 0.000 0.451 445 T N -2.813 111.688 114.554 -0.088 0.000 3.000 445 T HA 0.155 4.505 4.350 -0.000 0.000 0.248 445 T C 0.316 174.986 174.700 -0.050 0.000 1.034 445 T CA -0.174 61.888 62.100 -0.063 0.000 1.060 445 T CB 0.061 68.908 68.868 -0.036 0.000 0.983 445 T HN 0.160 nan 8.240 nan 0.000 0.482 446 K N 2.046 122.424 120.400 -0.036 0.000 3.077 446 K HA -0.197 4.123 4.320 -0.000 0.000 0.264 446 K C -0.365 176.271 176.600 0.059 0.000 1.008 446 K CA 0.883 57.191 56.287 0.036 0.000 0.740 446 K CB -1.641 30.840 32.500 -0.033 0.000 1.273 446 K HN 0.924 nan 8.250 nan 0.000 0.477 447 Q N -0.810 119.013 119.800 0.039 0.000 2.426 447 Q HA 0.698 5.038 4.340 -0.000 0.000 0.278 447 Q C -1.268 174.746 176.000 0.023 0.000 1.007 447 Q CA -1.241 54.583 55.803 0.035 0.000 0.850 447 Q CB 1.565 30.318 28.738 0.025 0.000 1.427 447 Q HN 0.116 nan 8.270 nan 0.000 0.391 448 L N 0.716 121.953 121.223 0.024 0.000 2.283 448 L HA 0.741 5.081 4.340 -0.000 0.000 0.259 448 L C -0.512 176.370 176.870 0.021 0.000 1.027 448 L CA -1.099 53.751 54.840 0.017 0.000 0.828 448 L CB 2.358 44.424 42.059 0.012 0.000 1.380 448 L HN 0.695 nan 8.230 nan 0.000 0.425 449 R N 0.866 121.378 120.500 0.020 0.000 2.589 449 R HA 0.722 5.062 4.340 -0.000 0.000 0.293 449 R C -1.677 174.639 176.300 0.026 0.000 0.963 449 R CA -0.604 55.511 56.100 0.025 0.000 0.905 449 R CB 1.422 31.735 30.300 0.023 0.000 1.144 449 R HN 0.579 nan 8.270 nan 0.000 0.459 450 L N 4.280 125.523 121.223 0.034 0.000 2.388 450 L HA 0.343 4.682 4.340 -0.000 0.000 0.267 450 L C -1.142 175.759 176.870 0.052 0.000 0.995 450 L CA -0.793 54.068 54.840 0.034 0.000 0.864 450 L CB 1.755 43.827 42.059 0.020 0.000 1.216 450 L HN 0.561 nan 8.230 nan 0.000 0.430 451 D N 1.973 122.402 120.400 0.049 0.000 2.225 451 D HA 0.404 5.044 4.640 -0.000 0.000 0.248 451 D C -0.123 176.221 176.300 0.073 0.000 1.096 451 D CA 0.057 54.092 54.000 0.058 0.000 0.863 451 D CB 2.035 42.861 40.800 0.044 0.000 1.156 451 D HN 0.277 nan 8.370 nan 0.000 0.450 452 T N 1.426 116.036 114.554 0.093 0.000 2.876 452 T HA 0.356 4.706 4.350 -0.000 0.000 0.289 452 T C -0.185 174.569 174.700 0.090 0.000 1.014 452 T CA -0.977 61.193 62.100 0.116 0.000 0.986 452 T CB 1.776 70.749 68.868 0.176 0.000 1.021 452 T HN 0.352 nan 8.240 nan 0.000 0.458 453 D N 1.129 121.564 120.400 0.059 0.000 2.506 453 D HA 0.174 4.814 4.640 -0.000 0.000 0.272 453 D C 0.182 176.416 176.300 -0.111 0.000 1.214 453 D CA -0.747 53.248 54.000 -0.008 0.000 1.067 453 D CB 0.775 41.562 40.800 -0.022 0.000 1.117 453 D HN 0.425 nan 8.370 nan 0.000 0.578 454 Q N -0.694 118.955 119.800 -0.251 0.000 2.201 454 Q HA 0.215 4.555 4.340 -0.000 0.000 0.236 454 Q C -0.190 175.307 176.000 -0.839 0.000 0.857 454 Q CA -0.275 55.124 55.803 -0.673 0.000 1.025 454 Q CB 1.003 29.527 28.738 -0.356 0.000 1.124 454 Q HN 0.273 nan 8.270 nan 0.000 0.473 455 V N 1.778 121.412 119.914 -0.466 0.000 2.149 455 V HA 0.123 4.243 4.120 -0.000 0.000 0.245 455 V C -0.690 175.313 176.094 -0.153 0.000 1.349 455 V CA 0.023 62.179 62.300 -0.240 0.000 1.289 455 V CB -0.937 30.838 31.823 -0.080 0.000 1.401 455 V HN 0.222 nan 8.190 nan 0.000 0.501 456 Y N 3.390 123.734 120.300 0.074 0.000 2.356 456 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 456 Y C 1.494 177.503 175.900 0.181 0.000 1.343 456 Y CA -0.467 57.674 58.100 0.068 0.000 1.570 456 Y CB 0.485 38.916 38.460 -0.049 0.000 1.558 456 Y HN 0.510 nan 8.280 nan 0.000 0.557 457 G N -0.070 108.980 108.800 0.418 0.000 2.624 457 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 457 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 457 G C -0.747 174.355 174.900 0.336 0.000 1.506 457 G CA -0.850 44.437 45.100 0.311 0.000 1.072 457 G HN 0.700 nan 8.290 nan 0.000 0.568 458 N N -1.438 117.387 118.700 0.208 0.000 2.405 458 N HA 0.484 5.224 4.740 -0.000 0.000 0.269 458 N C -0.537 175.020 175.510 0.079 0.000 1.249 458 N CA -0.432 52.667 53.050 0.081 0.000 0.974 458 N CB 1.246 39.742 38.487 0.016 0.000 1.204 458 N HN 0.237 nan 8.380 nan 0.000 0.565 459 I N 0.390 120.885 120.570 -0.124 0.000 2.530 459 I HA 0.413 4.583 4.170 -0.000 0.000 0.297 459 I C -0.295 175.743 176.117 -0.132 0.000 1.011 459 I CA -1.044 60.152 61.300 -0.173 0.000 1.107 459 I CB 1.781 39.427 38.000 -0.591 0.000 1.285 459 I HN 0.449 nan 8.210 nan 0.000 0.436 460 A N 3.935 126.708 122.820 -0.077 0.000 2.354 460 A HA 0.521 4.841 4.320 -0.000 0.000 0.281 460 A C -0.018 177.581 177.584 0.026 0.000 1.174 460 A CA -0.053 51.882 52.037 -0.170 0.000 0.828 460 A CB 0.456 19.236 19.000 -0.367 0.000 1.099 460 A HN 0.700 nan 8.150 nan 0.000 0.516 461 T N 1.458 116.012 114.554 0.000 0.000 2.918 461 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 461 T C -1.001 173.772 174.700 0.122 0.000 1.026 461 T CA -0.305 61.849 62.100 0.090 0.000 1.031 461 T CB 0.582 69.474 68.868 0.039 0.000 1.046 461 T HN 0.495 nan 8.240 nan 0.000 0.479 462 Y N 4.232 124.562 120.300 0.050 0.000 2.327 462 Y HA 0.488 5.038 4.550 -0.000 0.000 0.336 462 Y C 0.153 176.023 175.900 -0.051 0.000 1.035 462 Y CA -0.703 57.370 58.100 -0.045 0.000 1.165 462 Y CB 0.721 39.097 38.460 -0.140 0.000 1.181 462 Y HN 0.533 nan 8.280 nan 0.000 0.494 463 N N 6.021 124.402 118.700 -0.531 0.000 2.485 463 N HA 0.102 4.842 4.740 -0.000 0.000 0.243 463 N C 0.088 175.354 175.510 -0.407 0.000 0.987 463 N CA -0.086 52.793 53.050 -0.284 0.000 0.940 463 N CB 0.025 38.397 38.487 -0.192 0.000 1.122 463 N HN 0.761 nan 8.380 nan 0.000 0.509 464 F N 1.250 121.182 119.950 -0.030 0.000 2.250 464 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 464 F C 1.988 177.803 175.800 0.024 0.000 1.077 464 F CA 0.890 58.972 58.000 0.137 0.000 1.348 464 F CB 0.298 39.419 39.000 0.202 0.000 1.040 464 F HN 0.467 nan 8.300 nan 0.000 0.509 465 E N 0.318 120.596 120.200 0.130 0.000 2.051 465 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 465 E C 1.407 178.016 176.600 0.015 0.000 0.991 465 E CA 1.612 58.053 56.400 0.068 0.000 0.799 465 E CB -0.599 29.122 29.700 0.035 0.000 0.748 465 E HN 0.556 nan 8.360 nan 0.000 0.449 466 N N -1.902 116.764 118.700 -0.057 0.000 2.118 466 N HA 0.117 4.857 4.740 -0.000 0.000 0.226 466 N C 0.970 176.400 175.510 -0.133 0.000 1.305 466 N CA 0.661 53.671 53.050 -0.065 0.000 0.890 466 N CB 0.787 39.240 38.487 -0.056 0.000 1.118 466 N HN 0.158 nan 8.380 nan 0.000 0.511 467 G N 1.028 109.641 108.800 -0.313 0.000 2.136 467 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.242 467 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.242 467 G C -0.219 174.365 174.900 -0.526 0.000 0.989 467 G CA 0.139 44.901 45.100 -0.563 0.000 0.682 467 G HN 0.642 nan 8.290 nan 0.000 0.522 468 R N 0.152 120.408 120.500 -0.406 0.000 2.340 468 R HA 0.476 4.816 4.340 -0.000 0.000 0.300 468 R C 0.046 176.205 176.300 -0.235 0.000 1.069 468 R CA -0.456 55.503 56.100 -0.235 0.000 0.984 468 R CB 0.747 30.960 30.300 -0.145 0.000 1.003 468 R HN 0.060 nan 8.270 nan 0.000 0.459 469 V N 6.420 126.266 119.914 -0.114 0.000 2.322 469 V HA 0.253 4.373 4.120 -0.000 0.000 0.258 469 V C 0.372 176.418 176.094 -0.081 0.000 1.074 469 V CA -0.161 62.108 62.300 -0.052 0.000 0.909 469 V CB 0.450 32.295 31.823 0.037 0.000 1.090 469 V HN 0.680 nan 8.190 nan 0.000 0.486 470 R N 3.369 123.811 120.500 -0.097 0.000 2.514 470 R HA 0.585 4.925 4.340 -0.000 0.000 0.301 470 R C -0.885 175.327 176.300 -0.146 0.000 0.962 470 R CA -0.715 55.318 56.100 -0.111 0.000 0.882 470 R CB 1.966 32.217 30.300 -0.081 0.000 1.143 470 R HN 0.466 nan 8.270 nan 0.000 0.452 471 V N 4.257 124.057 119.914 -0.190 0.000 2.409 471 V HA -0.038 4.082 4.120 -0.000 0.000 0.270 471 V C 0.216 176.240 176.094 -0.117 0.000 1.019 471 V CA 0.127 62.303 62.300 -0.206 0.000 1.066 471 V CB 0.338 32.043 31.823 -0.196 0.000 1.021 471 V HN 0.661 nan 8.190 nan 0.000 0.476 472 D N 4.417 124.751 120.400 -0.110 0.000 2.343 472 D HA 0.090 4.730 4.640 -0.000 0.000 0.255 472 D C 1.382 177.635 176.300 -0.078 0.000 1.187 472 D CA -0.026 53.922 54.000 -0.086 0.000 0.875 472 D CB 1.575 42.321 40.800 -0.090 0.000 1.136 472 D HN 0.669 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 0.154 4.504 4.350 -0.000 0.000 0.253 473 T C 1.577 176.248 174.700 -0.048 0.000 1.134 473 T CA 0.185 62.260 62.100 -0.042 0.000 1.051 473 T CB 0.260 69.112 68.868 -0.028 0.000 0.959 473 T HN 0.351 nan 8.240 nan 0.000 0.525 474 G N 1.839 110.599 108.800 -0.066 0.000 2.510 474 G HA2 0.154 4.114 3.960 -0.000 0.000 0.212 474 G HA3 0.154 4.114 3.960 -0.000 0.000 0.212 474 G C 0.711 175.555 174.900 -0.093 0.000 1.151 474 G CA 0.085 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 0.665 116.291 115.700 -0.123 0.000 2.438 475 S HA 0.506 4.976 4.470 -0.000 0.000 0.293 475 S C -0.653 173.833 174.600 -0.190 0.000 1.141 475 S CA -0.921 57.175 58.200 -0.175 0.000 1.080 475 S CB 1.770 64.830 63.200 -0.233 0.000 0.978 475 S HN 0.264 nan 8.310 nan 0.000 0.479 476 N N 2.362 120.967 118.700 -0.158 0.000 2.296 476 N HA 0.175 4.915 4.740 -0.000 0.000 0.294 476 N C -0.207 175.277 175.510 -0.043 0.000 1.033 476 N CA -0.730 52.270 53.050 -0.084 0.000 0.839 476 N CB 1.150 39.637 38.487 -0.001 0.000 1.395 476 N HN 0.781 nan 8.380 nan 0.000 0.479 477 W N 1.968 123.313 121.300 0.075 0.000 2.359 477 W HA -0.077 4.583 4.660 -0.000 0.000 0.275 477 W C 1.927 178.480 176.519 0.057 0.000 1.217 477 W CA 0.420 57.830 57.345 0.108 0.000 1.196 477 W CB 0.157 29.758 29.460 0.235 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 0.216 0.000 2.607 478 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 478 S C 1.170 175.808 174.600 0.064 0.000 0.969 478 S CA 0.768 59.031 58.200 0.106 0.000 0.927 478 S CB -0.148 63.086 63.200 0.056 0.000 0.772 478 S HN 0.411 nan 8.310 nan 0.000 0.533 479 E N -0.127 120.105 120.200 0.053 0.000 2.413 479 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 479 E C 1.429 178.040 176.600 0.019 0.000 0.957 479 E CA 0.161 56.569 56.400 0.014 0.000 0.950 479 E CB 0.367 30.053 29.700 -0.023 0.000 0.957 479 E HN 0.229 nan 8.360 nan 0.000 0.497 480 V N 1.072 121.017 119.914 0.051 0.000 2.492 480 V HA -0.111 4.009 4.120 -0.000 0.000 0.241 480 V C 2.191 178.349 176.094 0.107 0.000 1.041 480 V CA 0.793 63.132 62.300 0.065 0.000 1.057 480 V CB -0.278 31.571 31.823 0.044 0.000 0.711 480 V HN 0.204 nan 8.190 nan 0.000 0.468 481 L N 0.295 121.622 121.223 0.173 0.000 2.034 481 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 481 L C 0.007 176.885 176.870 0.014 0.000 1.077 481 L CA 2.219 57.117 54.840 0.096 0.000 0.769 481 L CB -1.952 40.177 42.059 0.118 0.000 0.890 481 L HN 0.345 nan 8.230 nan 0.000 0.435 482 P HA -0.197 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 1.215 64.318 63.100 0.006 0.000 0.858 482 P CB -0.044 31.662 31.700 0.010 0.000 0.789 483 Q N -0.449 119.357 119.800 0.010 0.000 2.020 483 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 483 Q C 2.345 178.346 176.000 0.002 0.000 0.982 483 Q CA 1.429 57.239 55.803 0.011 0.000 0.838 483 Q CB -1.348 27.403 28.738 0.022 0.000 0.899 483 Q HN 0.347 nan 8.270 nan 0.000 0.423 484 I N 0.975 121.541 120.570 -0.007 0.000 2.185 484 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 484 I C 2.260 178.335 176.117 -0.069 0.000 1.088 484 I CA 1.489 62.762 61.300 -0.045 0.000 1.347 484 I CB -0.403 37.517 38.000 -0.133 0.000 1.041 484 I HN 0.293 nan 8.210 nan 0.000 0.415 485 Q N 0.122 119.878 119.800 -0.074 0.000 2.436 485 Q HA -0.116 4.223 4.340 -0.000 0.000 0.209 485 Q C 1.338 177.326 176.000 -0.019 0.000 0.965 485 Q CA 0.740 56.509 55.803 -0.056 0.000 0.910 485 Q CB 0.186 28.897 28.738 -0.046 0.000 0.980 485 Q HN 0.468 nan 8.270 nan 0.000 0.491 486 E N -0.721 119.473 120.200 -0.011 0.000 2.526 486 E HA 0.019 4.368 4.350 -0.000 0.000 0.208 486 E C 0.958 177.561 176.600 0.004 0.000 0.997 486 E CA 0.582 56.982 56.400 0.000 0.000 0.961 486 E CB 1.136 30.837 29.700 0.002 0.000 1.030 486 E HN 0.305 nan 8.360 nan 0.000 0.483 487 T N -1.893 112.663 114.554 0.004 0.000 3.209 487 T HA 0.129 4.479 4.350 -0.000 0.000 0.295 487 T C 0.455 175.162 174.700 0.012 0.000 0.977 487 T CA -0.238 61.869 62.100 0.011 0.000 0.922 487 T CB 0.136 69.016 68.868 0.020 0.000 1.152 487 T HN 0.004 nan 8.240 nan 0.000 0.527 488 T N -0.488 114.071 114.554 0.008 0.000 2.906 488 T HA 0.828 5.178 4.350 -0.000 0.000 0.295 488 T C -0.460 174.250 174.700 0.017 0.000 1.061 488 T CA -0.713 61.395 62.100 0.012 0.000 1.000 488 T CB 1.765 70.641 68.868 0.014 0.000 1.103 488 T HN 0.410 nan 8.240 nan 0.000 0.486 489 A N 2.036 124.867 122.820 0.019 0.000 2.309 489 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 489 A C 0.311 177.926 177.584 0.052 0.000 1.165 489 A CA -0.881 51.175 52.037 0.032 0.000 0.821 489 A CB 0.515 19.528 19.000 0.021 0.000 1.102 489 A HN 0.918 nan 8.150 nan 0.000 0.500 490 R N 2.964 123.509 120.500 0.075 0.000 2.338 490 R HA 0.617 4.956 4.340 -0.000 0.000 0.317 490 R C -1.631 174.739 176.300 0.117 0.000 0.968 490 R CA -0.355 55.802 56.100 0.096 0.000 0.849 490 R CB 0.546 30.904 30.300 0.097 0.000 1.128 490 R HN 0.697 nan 8.270 nan 0.000 0.448 491 I N 6.325 126.988 120.570 0.154 0.000 2.410 491 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 491 I C -0.321 175.947 176.117 0.253 0.000 1.009 491 I CA -1.029 60.401 61.300 0.217 0.000 1.111 491 I CB 1.860 40.073 38.000 0.356 0.000 1.262 491 I HN 0.430 nan 8.210 nan 0.000 0.443 492 I N 6.496 127.095 120.570 0.049 0.000 2.315 492 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 492 I C -0.651 175.396 176.117 -0.115 0.000 1.006 492 I CA -0.501 60.766 61.300 -0.056 0.000 1.265 492 I CB 0.716 38.539 38.000 -0.295 0.000 1.387 492 I HN 0.391 nan 8.210 nan 0.000 0.475 493 F N 7.815 127.509 119.950 -0.426 0.000 2.612 493 F HA 0.365 4.892 4.527 -0.000 0.000 0.332 493 F C 0.420 175.913 175.800 -0.513 0.000 1.167 493 F CA -1.015 56.557 58.000 -0.713 0.000 0.970 493 F CB 1.079 39.115 39.000 -1.606 0.000 1.234 493 F HN 0.523 nan 8.300 nan 0.000 0.453 494 N N 3.255 121.393 118.700 -0.936 0.000 2.346 494 N HA 0.150 4.890 4.740 -0.000 0.000 0.225 494 N C 1.214 176.172 175.510 -0.920 0.000 1.144 494 N CA 0.371 52.987 53.050 -0.722 0.000 0.837 494 N CB 0.116 38.369 38.487 -0.389 0.000 1.069 494 N HN 0.742 nan 8.380 nan 0.000 0.487 495 G N 0.919 108.599 108.800 -1.866 0.000 2.394 495 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.215 495 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.215 495 G C 1.399 176.020 174.900 -0.465 0.000 1.165 495 G CA 0.444 44.764 45.100 -1.301 0.000 0.784 495 G HN 0.444 nan 8.290 nan 0.000 0.535 496 K N 0.862 121.045 120.400 -0.363 0.000 1.978 496 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 496 K C 1.485 178.072 176.600 -0.021 0.000 1.049 496 K CA 1.924 58.220 56.287 0.015 0.000 0.939 496 K CB -0.019 32.521 32.500 0.067 0.000 0.721 496 K HN 0.410 nan 8.250 nan 0.000 0.441 497 D N -1.057 119.283 120.400 -0.099 0.000 2.503 497 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 497 D C 0.713 176.927 176.300 -0.142 0.000 1.183 497 D CA -0.203 53.750 54.000 -0.079 0.000 0.827 497 D CB 0.445 41.222 40.800 -0.039 0.000 1.034 497 D HN 0.229 nan 8.370 nan 0.000 0.510 498 L N -0.519 120.569 121.223 -0.224 0.000 4.800 498 L HA -0.217 4.123 4.340 -0.000 0.000 0.400 498 L C -1.002 175.750 176.870 -0.197 0.000 0.857 498 L CA 0.751 55.422 54.840 -0.281 0.000 1.908 498 L CB -1.595 40.252 42.059 -0.354 0.000 1.598 498 L HN 0.040 nan 8.230 nan 0.000 0.593 499 N N 0.093 118.697 118.700 -0.160 0.000 2.483 499 N HA 0.538 5.278 4.740 -0.000 0.000 0.269 499 N C -0.202 175.211 175.510 -0.162 0.000 1.209 499 N CA -0.344 52.632 53.050 -0.124 0.000 0.969 499 N CB 0.515 38.951 38.487 -0.085 0.000 1.173 499 N HN 0.225 nan 8.380 nan 0.000 0.475 500 L N 1.498 122.638 121.223 -0.138 0.000 2.433 500 L HA 0.204 4.544 4.340 -0.000 0.000 0.284 500 L C -0.597 176.197 176.870 -0.127 0.000 1.120 500 L CA -0.510 54.239 54.840 -0.152 0.000 0.879 500 L CB -0.137 41.851 42.059 -0.117 0.000 1.232 500 L HN 0.126 nan 8.230 nan 0.000 0.454 501 V N 3.165 123.012 119.914 -0.111 0.000 2.407 501 V HA 0.246 4.366 4.120 -0.000 0.000 0.278 501 V C 0.210 176.365 176.094 0.101 0.000 1.037 501 V CA -0.679 61.624 62.300 0.004 0.000 0.900 501 V CB 1.584 33.457 31.823 0.085 0.000 0.983 501 V HN 0.710 nan 8.190 nan 0.000 0.459 502 E N 5.518 125.763 120.200 0.075 0.000 2.151 502 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 502 E C -0.888 175.775 176.600 0.105 0.000 0.936 502 E CA -0.854 55.609 56.400 0.104 0.000 0.777 502 E CB 1.056 30.792 29.700 0.059 0.000 1.108 502 E HN 0.527 nan 8.360 nan 0.000 0.401 503 R N 3.339 123.925 120.500 0.142 0.000 2.795 503 R HA 0.516 4.856 4.340 -0.000 0.000 0.275 503 R C -0.706 175.637 176.300 0.072 0.000 0.981 503 R CA -0.850 55.243 56.100 -0.011 0.000 0.917 503 R CB 1.914 31.973 30.300 -0.401 0.000 1.202 503 R HN 0.619 nan 8.270 nan 0.000 0.469 504 R N 1.624 122.192 120.500 0.112 0.000 2.480 504 R HA 0.535 4.875 4.340 -0.000 0.000 0.306 504 R C -0.536 175.784 176.300 0.035 0.000 0.958 504 R CA -0.857 55.309 56.100 0.109 0.000 0.861 504 R CB 1.607 32.008 30.300 0.168 0.000 1.171 504 R HN 0.343 nan 8.270 nan 0.000 0.445 505 I N 1.678 122.247 120.570 -0.002 0.000 2.530 505 I HA 0.327 4.497 4.170 -0.000 0.000 0.297 505 I C 0.269 176.381 176.117 -0.009 0.000 1.011 505 I CA -0.559 60.720 61.300 -0.036 0.000 1.107 505 I CB 2.001 39.955 38.000 -0.077 0.000 1.285 505 I HN 0.601 nan 8.210 nan 0.000 0.436 506 A N 4.657 127.475 122.820 -0.004 0.000 2.476 506 A HA 0.662 4.982 4.320 -0.000 0.000 0.275 506 A C 0.203 177.790 177.584 0.006 0.000 1.133 506 A CA 0.006 52.052 52.037 0.015 0.000 0.797 506 A CB -0.622 18.400 19.000 0.036 0.000 1.081 506 A HN 0.835 nan 8.150 nan 0.000 0.510 507 A N 2.936 125.759 122.820 0.005 0.000 2.356 507 A HA 0.669 4.988 4.320 -0.000 0.000 0.323 507 A C -0.052 177.534 177.584 0.002 0.000 1.119 507 A CA -0.568 51.468 52.037 -0.002 0.000 0.790 507 A CB 0.934 19.929 19.000 -0.008 0.000 1.273 507 A HN 0.985 nan 8.150 nan 0.000 0.452 508 V N 2.211 122.123 119.914 -0.002 0.000 2.637 508 V HA 0.128 4.248 4.120 -0.000 0.000 0.296 508 V C 0.351 176.444 176.094 -0.003 0.000 1.046 508 V CA -0.332 61.969 62.300 0.001 0.000 1.066 508 V CB 0.773 32.594 31.823 -0.003 0.000 0.968 508 V HN 0.823 nan 8.190 nan 0.000 0.483 509 N N 5.909 124.610 118.700 0.002 0.000 2.621 509 N HA 0.340 5.080 4.740 -0.000 0.000 0.237 509 N C -1.841 173.669 175.510 -0.001 0.000 0.997 509 N CA -2.232 50.818 53.050 -0.000 0.000 0.918 509 N CB 1.918 40.407 38.487 0.003 0.000 1.122 509 N HN 0.190 nan 8.380 nan 0.000 0.510 510 P HA -0.174 nan 4.420 nan 0.000 0.219 510 P C 0.944 178.243 177.300 -0.002 0.000 1.158 510 P CA 1.610 64.707 63.100 -0.005 0.000 0.895 510 P CB 0.259 31.953 31.700 -0.009 0.000 0.792 511 S N -1.866 113.833 115.700 -0.002 0.000 2.469 511 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 511 S C 0.863 175.463 174.600 0.001 0.000 0.998 511 S CA 0.788 58.987 58.200 -0.001 0.000 0.957 511 S CB -0.674 62.526 63.200 -0.001 0.000 0.764 511 S HN 0.210 nan 8.310 nan 0.000 0.514 512 D N 0.688 121.090 120.400 0.003 0.000 2.414 512 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 512 D C -2.075 174.230 176.300 0.008 0.000 1.070 512 D CA -2.453 51.551 54.000 0.006 0.000 0.839 512 D CB 1.794 42.599 40.800 0.007 0.000 1.079 512 D HN -0.126 nan 8.370 nan 0.000 0.521 513 P HA -0.189 nan 4.420 nan 0.000 0.211 513 P C 1.696 179.005 177.300 0.014 0.000 1.181 513 P CA 0.488 63.594 63.100 0.010 0.000 0.929 513 P CB 0.193 31.898 31.700 0.009 0.000 0.789 514 L N -0.153 121.079 121.223 0.016 0.000 2.151 514 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 514 L C 1.863 178.748 176.870 0.025 0.000 1.084 514 L CA 2.079 56.932 54.840 0.022 0.000 0.764 514 L CB -1.328 40.745 42.059 0.023 0.000 0.891 514 L HN -0.059 nan 8.230 nan 0.000 0.435 515 E N -1.115 119.097 120.200 0.020 0.000 2.230 515 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 515 E C 2.046 178.657 176.600 0.019 0.000 0.987 515 E CA 1.299 57.712 56.400 0.021 0.000 0.841 515 E CB -0.435 29.275 29.700 0.016 0.000 0.783 515 E HN 0.530 nan 8.360 nan 0.000 0.481 516 T N 0.764 115.327 114.554 0.015 0.000 3.051 516 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 516 T C 1.598 176.309 174.700 0.019 0.000 1.127 516 T CA 1.168 63.276 62.100 0.013 0.000 1.107 516 T CB -0.208 68.666 68.868 0.010 0.000 0.898 516 T HN 0.107 nan 8.240 nan 0.000 0.517 517 T N 1.480 116.048 114.554 0.024 0.000 3.113 517 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 517 T C 0.743 175.465 174.700 0.037 0.000 1.143 517 T CA 0.687 62.805 62.100 0.030 0.000 1.090 517 T CB -0.014 68.874 68.868 0.033 0.000 0.922 517 T HN 0.404 nan 8.240 nan 0.000 0.521 518 K N 1.774 122.195 120.400 0.035 0.000 2.118 518 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 518 K C -2.686 173.935 176.600 0.036 0.000 0.991 518 K CA -2.209 54.103 56.287 0.041 0.000 0.916 518 K CB 0.486 33.009 32.500 0.038 0.000 1.041 518 K HN -0.100 nan 8.250 nan 0.000 0.455 519 P HA -0.104 nan 4.420 nan 0.000 0.264 519 P C -0.970 176.341 177.300 0.018 0.000 1.179 519 P CA 0.276 63.397 63.100 0.036 0.000 0.763 519 P CB 0.353 32.083 31.700 0.050 0.000 0.806 520 D N 2.212 122.617 120.400 0.007 0.000 2.455 520 D HA 0.143 4.783 4.640 -0.000 0.000 0.241 520 D C 0.105 176.397 176.300 -0.013 0.000 1.138 520 D CA 0.665 54.661 54.000 -0.006 0.000 0.877 520 D CB 0.242 41.035 40.800 -0.011 0.000 1.187 520 D HN 0.173 nan 8.370 nan 0.000 0.451 521 M N 2.004 121.591 119.600 -0.022 0.000 2.134 521 M HA 0.178 4.658 4.480 -0.000 0.000 0.310 521 M C -0.670 175.603 176.300 -0.046 0.000 0.966 521 M CA -0.565 54.715 55.300 -0.033 0.000 0.922 521 M CB 1.494 34.075 32.600 -0.032 0.000 1.537 521 M HN 0.272 nan 8.290 nan 0.000 0.424 522 T N 2.039 116.562 114.554 -0.053 0.000 2.909 522 T HA 0.356 4.706 4.350 -0.000 0.000 0.286 522 T C 0.956 175.611 174.700 -0.076 0.000 1.002 522 T CA -0.884 61.177 62.100 -0.066 0.000 1.074 522 T CB 0.984 69.813 68.868 -0.064 0.000 0.984 522 T HN 0.750 nan 8.240 nan 0.000 0.495 523 L N 2.263 123.430 121.223 -0.093 0.000 1.997 523 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 523 L C 2.630 179.436 176.870 -0.108 0.000 1.074 523 L CA 2.280 57.062 54.840 -0.097 0.000 0.763 523 L CB -0.943 41.031 42.059 -0.142 0.000 0.890 523 L HN 0.972 nan 8.230 nan 0.000 0.434 524 K N -1.015 119.314 120.400 -0.118 0.000 2.074 524 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 524 K C 2.118 178.663 176.600 -0.093 0.000 1.048 524 K CA 1.885 58.100 56.287 -0.120 0.000 0.926 524 K CB -0.185 32.263 32.500 -0.088 0.000 0.713 524 K HN 0.366 nan 8.250 nan 0.000 0.444 525 E N 0.436 120.593 120.200 -0.072 0.000 2.072 525 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 525 E C 1.681 178.241 176.600 -0.067 0.000 0.985 525 E CA 1.415 57.780 56.400 -0.058 0.000 0.801 525 E CB -0.306 29.361 29.700 -0.055 0.000 0.750 525 E HN 0.411 nan 8.360 nan 0.000 0.452 526 A N 0.450 123.225 122.820 -0.075 0.000 1.873 526 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 526 A C 2.079 179.630 177.584 -0.055 0.000 1.193 526 A CA 1.807 53.796 52.037 -0.081 0.000 0.629 526 A CB -0.942 18.026 19.000 -0.053 0.000 0.826 526 A HN 0.325 nan 8.150 nan 0.000 0.447 527 L N -0.291 120.909 121.223 -0.038 0.000 2.127 527 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 527 L C 2.372 179.370 176.870 0.214 0.000 1.089 527 L CA 2.084 56.952 54.840 0.047 0.000 0.757 527 L CB -0.717 41.049 42.059 -0.489 0.000 0.899 527 L HN 0.397 nan 8.230 nan 0.000 0.434 528 K N -0.389 120.066 120.400 0.092 0.000 2.057 528 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 528 K C 1.936 178.575 176.600 0.065 0.000 1.050 528 K CA 1.767 58.129 56.287 0.125 0.000 0.935 528 K CB -0.180 32.355 32.500 0.058 0.000 0.715 528 K HN 0.461 nan 8.250 nan 0.000 0.439 529 I N -3.520 117.033 120.570 -0.030 0.000 3.427 529 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 529 I C 1.905 177.923 176.117 -0.165 0.000 1.249 529 I CA 0.531 61.772 61.300 -0.097 0.000 1.421 529 I CB 0.257 38.114 38.000 -0.238 0.000 1.086 529 I HN -0.122 nan 8.210 nan 0.000 0.448 530 A N 0.448 123.133 122.820 -0.225 0.000 1.997 530 A HA 0.291 4.611 4.320 -0.000 0.000 0.212 530 A C 1.590 178.794 177.584 -0.633 0.000 1.178 530 A CA 0.775 52.517 52.037 -0.493 0.000 0.698 530 A CB -0.348 18.236 19.000 -0.693 0.000 0.842 530 A HN 0.458 nan 8.150 nan 0.000 0.458 531 F N -2.496 117.470 119.950 0.026 0.000 2.729 531 F HA 0.426 4.952 4.527 -0.000 0.000 0.304 531 F C 1.726 177.594 175.800 0.113 0.000 1.008 531 F CA 0.399 58.419 58.000 0.035 0.000 1.188 531 F CB 0.721 39.642 39.000 -0.132 0.000 0.980 531 F HN 0.302 nan 8.300 nan 0.000 0.627 532 G N -0.287 108.679 108.800 0.277 0.000 2.273 532 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.162 532 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.162 532 G C 0.002 174.986 174.900 0.140 0.000 1.006 532 G CA -0.874 44.337 45.100 0.185 0.000 0.704 532 G HN 0.026 nan 8.290 nan 0.000 0.487 533 F N 2.368 122.421 119.950 0.172 0.000 2.629 533 F HA 0.366 4.893 4.527 -0.000 0.000 0.369 533 F C 1.126 176.962 175.800 0.059 0.000 1.125 533 F CA 1.126 59.194 58.000 0.115 0.000 1.330 533 F CB 0.560 39.578 39.000 0.031 0.000 1.071 533 F HN 0.485 nan 8.300 nan 0.000 0.595 534 N N 0.288 119.128 118.700 0.233 0.000 2.902 534 N HA 0.391 5.131 4.740 -0.000 0.000 0.268 534 N C -1.927 173.666 175.510 0.138 0.000 1.450 534 N CA -1.187 51.946 53.050 0.138 0.000 0.819 534 N CB 1.068 39.597 38.487 0.070 0.000 1.540 534 N HN 0.493 nan 8.380 nan 0.000 0.545 535 E N -0.518 119.737 120.200 0.092 0.000 2.795 535 E HA 0.302 4.652 4.350 -0.000 0.000 0.226 535 E C -2.009 174.629 176.600 0.064 0.000 1.088 535 E CA -1.522 54.928 56.400 0.084 0.000 0.812 535 E CB 1.433 31.174 29.700 0.067 0.000 1.328 535 E HN 0.439 nan 8.360 nan 0.000 0.410 536 P HA -0.152 nan 4.420 nan 0.000 0.211 536 P C 0.283 177.610 177.300 0.045 0.000 1.179 536 P CA 1.094 64.223 63.100 0.048 0.000 0.910 536 P CB 0.259 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 0.245 4.985 4.740 -0.000 0.000 0.286 537 N C 0.909 176.448 175.510 0.048 0.000 1.259 537 N CA 0.599 53.676 53.050 0.045 0.000 0.939 537 N CB -0.033 38.480 38.487 0.043 0.000 1.243 537 N HN 0.190 nan 8.380 nan 0.000 0.511 538 G N 0.770 109.600 108.800 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 0.079 45.208 45.100 0.049 0.000 0.648 538 G HN 0.519 nan 8.290 nan 0.000 0.538 539 N N 0.220 118.965 118.700 0.075 0.000 2.457 539 N HA 0.524 5.264 4.740 -0.000 0.000 0.250 539 N C -0.178 175.410 175.510 0.131 0.000 0.982 539 N CA -0.914 52.194 53.050 0.097 0.000 0.941 539 N CB 1.770 40.314 38.487 0.094 0.000 1.120 539 N HN 0.162 nan 8.380 nan 0.000 0.505 540 L N 3.022 124.332 121.223 0.146 0.000 2.490 540 L HA 0.035 4.375 4.340 -0.000 0.000 0.274 540 L C 0.154 177.213 176.870 0.315 0.000 1.201 540 L CA 0.857 55.817 54.840 0.200 0.000 0.869 540 L CB -0.101 42.036 42.059 0.129 0.000 1.123 540 L HN 0.716 nan 8.230 nan 0.000 0.484 541 Q N 3.884 123.940 119.800 0.427 0.000 2.687 541 Q HA 0.327 4.666 4.340 -0.000 0.000 0.295 541 Q C -2.009 174.220 176.000 0.382 0.000 0.920 541 Q CA -0.956 55.122 55.803 0.459 0.000 0.766 541 Q CB 1.204 30.104 28.738 0.270 0.000 1.467 541 Q HN 0.512 nan 8.270 nan 0.000 0.415 542 Y N 1.556 121.913 120.300 0.095 0.000 2.326 542 Y HA 0.265 4.815 4.550 -0.000 0.000 0.329 542 Y C -0.655 175.246 175.900 0.001 0.000 0.973 542 Y CA -0.233 57.721 58.100 -0.243 0.000 1.162 542 Y CB 1.586 39.639 38.460 -0.678 0.000 1.147 542 Y HN 0.849 nan 8.280 nan 0.000 0.456 543 Q N 5.029 124.558 119.800 -0.452 0.000 2.426 543 Q HA -0.303 4.037 4.340 -0.000 0.000 0.359 543 Q C 1.135 177.106 176.000 -0.049 0.000 1.381 543 Q CA 1.326 56.954 55.803 -0.291 0.000 1.060 543 Q CB -1.338 27.144 28.738 -0.426 0.000 1.253 543 Q HN 1.296 nan 8.270 nan 0.000 0.363 544 G N -0.166 108.641 108.800 0.012 0.000 2.383 544 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.229 544 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.229 544 G C 0.099 175.067 174.900 0.113 0.000 1.089 544 G CA 0.237 45.371 45.100 0.056 0.000 0.640 544 G HN 0.320 nan 8.290 nan 0.000 0.510 545 K N 1.824 122.334 120.400 0.184 0.000 2.312 545 K HA 0.399 4.719 4.320 -0.000 0.000 0.287 545 K C -0.243 176.560 176.600 0.338 0.000 1.062 545 K CA -0.258 56.159 56.287 0.217 0.000 0.934 545 K CB 1.039 33.671 32.500 0.220 0.000 1.027 545 K HN 0.387 nan 8.250 nan 0.000 0.478 546 D N 2.153 122.696 120.400 0.238 0.000 2.400 546 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 546 D C 1.054 177.635 176.300 0.469 0.000 1.157 546 D CA -0.147 54.028 54.000 0.293 0.000 0.889 546 D CB 0.650 41.554 40.800 0.174 0.000 1.199 546 D HN 0.377 nan 8.370 nan 0.000 0.436 547 I N 2.322 123.210 120.570 0.529 0.000 2.530 547 I HA -0.220 3.950 4.170 -0.000 0.000 0.257 547 I C 1.911 178.447 176.117 0.699 0.000 1.179 547 I CA 1.851 63.549 61.300 0.662 0.000 1.440 547 I CB -0.722 37.528 38.000 0.417 0.000 1.087 547 I HN 0.659 nan 8.210 nan 0.000 0.440 548 T N -3.069 111.735 114.554 0.416 0.000 3.072 548 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 548 T C 1.384 176.121 174.700 0.061 0.000 1.127 548 T CA 0.746 62.927 62.100 0.135 0.000 1.107 548 T CB -0.540 68.271 68.868 -0.096 0.000 0.910 548 T HN 0.498 nan 8.240 nan 0.000 0.513 549 E N 0.286 120.504 120.200 0.030 0.000 2.403 549 E HA 0.252 4.602 4.350 -0.000 0.000 0.187 549 E C -0.856 175.459 176.600 -0.474 0.000 1.073 549 E CA -0.147 56.098 56.400 -0.259 0.000 0.888 549 E CB -0.019 29.446 29.700 -0.392 0.000 1.035 549 E HN 0.567 nan 8.360 nan 0.000 0.471 550 F N 0.009 120.058 119.950 0.164 0.000 2.563 550 F HA 0.297 4.824 4.527 -0.000 0.000 0.316 550 F C 0.317 176.106 175.800 -0.018 0.000 1.076 550 F CA -1.387 56.645 58.000 0.054 0.000 0.921 550 F CB 1.464 40.469 39.000 0.009 0.000 1.209 550 F HN -0.265 nan 8.300 nan 0.000 0.462 551 D N 1.038 121.473 120.400 0.058 0.000 2.264 551 D HA 0.356 4.996 4.640 -0.000 0.000 0.249 551 D C -1.167 174.928 176.300 -0.341 0.000 1.070 551 D CA 0.275 54.250 54.000 -0.042 0.000 0.912 551 D CB 0.751 41.513 40.800 -0.064 0.000 1.193 551 D HN 0.180 nan 8.370 nan 0.000 0.427 552 F N 1.928 121.816 119.950 -0.104 0.000 2.427 552 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 552 F C 0.463 175.870 175.800 -0.656 0.000 1.125 552 F CA -0.774 56.995 58.000 -0.385 0.000 0.989 552 F CB 1.049 39.844 39.000 -0.342 0.000 1.165 552 F HN 0.026 nan 8.300 nan 0.000 0.442 553 N N 3.948 122.279 118.700 -0.614 0.000 2.269 553 N HA 0.545 5.285 4.740 -0.000 0.000 0.304 553 N C -1.572 173.528 175.510 -0.684 0.000 1.072 553 N CA -0.520 52.193 53.050 -0.563 0.000 0.802 553 N CB 2.532 40.877 38.487 -0.235 0.000 1.348 553 N HN 0.238 nan 8.380 nan 0.000 0.484 554 F N -0.087 119.905 119.950 0.069 0.000 2.565 554 F HA 0.202 4.729 4.527 -0.000 0.000 0.313 554 F C 0.305 176.135 175.800 0.049 0.000 1.091 554 F CA -1.272 56.762 58.000 0.057 0.000 0.915 554 F CB 1.038 40.062 39.000 0.040 0.000 1.208 554 F HN 0.407 nan 8.300 nan 0.000 0.453 555 D N 0.292 120.835 120.400 0.238 0.000 2.378 555 D HA 0.034 4.674 4.640 -0.000 0.000 0.238 555 D C 0.972 177.351 176.300 0.132 0.000 1.180 555 D CA -0.225 53.863 54.000 0.147 0.000 0.895 555 D CB 0.745 41.615 40.800 0.117 0.000 1.192 555 D HN 0.712 nan 8.370 nan 0.000 0.438 556 Q N -0.276 119.577 119.800 0.088 0.000 2.152 556 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 556 Q C 1.854 177.884 176.000 0.050 0.000 0.985 556 Q CA 1.673 57.517 55.803 0.068 0.000 0.863 556 Q CB 0.061 28.827 28.738 0.047 0.000 0.904 556 Q HN 0.546 nan 8.270 nan 0.000 0.422 557 Q N -0.650 119.176 119.800 0.043 0.000 1.975 557 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 557 Q C 2.175 178.176 176.000 0.002 0.000 0.990 557 Q CA 2.088 57.904 55.803 0.021 0.000 0.845 557 Q CB -0.936 27.815 28.738 0.022 0.000 0.913 557 Q HN 0.376 nan 8.270 nan 0.000 0.420 558 T N 1.523 116.085 114.554 0.014 0.000 2.759 558 T HA -0.162 4.187 4.350 -0.000 0.000 0.269 558 T C 2.094 176.701 174.700 -0.155 0.000 1.042 558 T CA 1.542 63.606 62.100 -0.059 0.000 1.140 558 T CB -0.340 68.532 68.868 0.007 0.000 0.864 558 T HN 0.331 nan 8.240 nan 0.000 0.455 559 S N 0.526 116.219 115.700 -0.013 0.000 2.359 559 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 559 S C 2.216 176.775 174.600 -0.068 0.000 1.039 559 S CA 1.320 59.520 58.200 -0.001 0.000 1.042 559 S CB -0.397 62.889 63.200 0.143 0.000 0.915 559 S HN 0.415 nan 8.310 nan 0.000 0.439 560 Q N 1.074 120.854 119.800 -0.033 0.000 2.077 560 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 560 Q C 2.257 178.213 176.000 -0.073 0.000 0.989 560 Q CA 1.559 57.339 55.803 -0.038 0.000 0.853 560 Q CB -0.887 27.839 28.738 -0.020 0.000 0.907 560 Q HN 0.644 nan 8.270 nan 0.000 0.418 561 N N 1.038 119.679 118.700 -0.098 0.000 2.104 561 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 561 N C 1.769 177.186 175.510 -0.154 0.000 1.024 561 N CA 1.225 54.206 53.050 -0.115 0.000 0.853 561 N CB -0.175 38.239 38.487 -0.122 0.000 1.008 561 N HN 0.280 nan 8.380 nan 0.000 0.424 562 I N 0.573 121.001 120.570 -0.236 0.000 2.500 562 I HA -0.162 4.008 4.170 -0.000 0.000 0.252 562 I C 2.505 178.521 176.117 -0.168 0.000 1.142 562 I CA 0.567 61.703 61.300 -0.273 0.000 1.451 562 I CB -0.238 37.457 38.000 -0.508 0.000 1.093 562 I HN 0.174 nan 8.210 nan 0.000 0.430 563 K N 1.410 121.737 120.400 -0.121 0.000 2.057 563 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 563 K C 1.922 178.488 176.600 -0.056 0.000 1.049 563 K CA 1.623 57.872 56.287 -0.063 0.000 0.931 563 K CB 0.025 32.506 32.500 -0.032 0.000 0.714 563 K HN 0.186 nan 8.250 nan 0.000 0.440 564 N N 1.150 119.813 118.700 -0.063 0.000 2.025 564 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 564 N C 1.742 177.218 175.510 -0.056 0.000 1.044 564 N CA 1.670 54.688 53.050 -0.052 0.000 0.851 564 N CB -0.400 38.056 38.487 -0.051 0.000 1.036 564 N HN 0.344 nan 8.380 nan 0.000 0.422 565 Q N 0.132 119.886 119.800 -0.076 0.000 2.197 565 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 565 Q C 1.981 177.941 176.000 -0.067 0.000 0.984 565 Q CA 0.844 56.601 55.803 -0.076 0.000 0.869 565 Q CB -0.216 28.461 28.738 -0.101 0.000 0.906 565 Q HN 0.402 nan 8.270 nan 0.000 0.426 566 L N -0.306 120.876 121.223 -0.068 0.000 2.376 566 L HA -0.077 4.262 4.340 -0.000 0.000 0.219 566 L C 2.245 179.096 176.870 -0.032 0.000 1.133 566 L CA 0.493 55.303 54.840 -0.051 0.000 0.816 566 L CB -0.284 41.746 42.059 -0.048 0.000 0.933 566 L HN 0.185 nan 8.230 nan 0.000 0.449 567 A N -0.130 122.671 122.820 -0.031 0.000 1.911 567 A HA -0.086 4.233 4.320 -0.000 0.000 0.212 567 A C 2.050 179.621 177.584 -0.021 0.000 1.189 567 A CA 0.632 52.656 52.037 -0.021 0.000 0.639 567 A CB -0.181 18.807 19.000 -0.019 0.000 0.839 567 A HN 0.366 nan 8.150 nan 0.000 0.449 568 E N -0.237 119.947 120.200 -0.027 0.000 2.472 568 E HA -0.006 4.344 4.350 -0.000 0.000 0.200 568 E C 1.109 177.695 176.600 -0.023 0.000 1.046 568 E CA 0.472 56.858 56.400 -0.024 0.000 0.871 568 E CB -0.094 29.589 29.700 -0.028 0.000 0.806 568 E HN 0.565 nan 8.360 nan 0.000 0.533 569 L N 0.097 121.305 121.223 -0.026 0.000 2.638 569 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 569 L C 0.386 177.246 176.870 -0.016 0.000 1.099 569 L CA -0.283 54.543 54.840 -0.023 0.000 0.883 569 L CB 0.201 42.241 42.059 -0.032 0.000 1.136 569 L HN 0.068 nan 8.230 nan 0.000 0.492 570 N N 1.144 119.835 118.700 -0.014 0.000 2.738 570 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 570 N C -0.634 174.873 175.510 -0.004 0.000 1.047 570 N CA 0.788 53.833 53.050 -0.008 0.000 0.707 570 N CB -0.624 37.860 38.487 -0.005 0.000 0.937 570 N HN 0.408 nan 8.380 nan 0.000 0.545 571 A N -0.792 122.025 122.820 -0.006 0.000 2.435 571 A HA 0.754 5.074 4.320 -0.000 0.000 0.304 571 A C 1.112 178.699 177.584 0.006 0.000 1.064 571 A CA 0.222 52.259 52.037 0.001 0.000 0.727 571 A CB 1.099 20.096 19.000 -0.004 0.000 1.284 571 A HN 0.656 nan 8.150 nan 0.000 0.415 572 T N -2.058 112.508 114.554 0.020 0.000 2.969 572 T HA 0.172 4.521 4.350 -0.000 0.000 0.250 572 T C 0.389 175.121 174.700 0.053 0.000 1.021 572 T CA 0.442 62.561 62.100 0.031 0.000 1.003 572 T CB -0.250 68.638 68.868 0.033 0.000 1.040 572 T HN 0.561 nan 8.240 nan 0.000 0.492 573 N N 1.357 120.094 118.700 0.062 0.000 2.501 573 N HA 0.229 4.969 4.740 -0.000 0.000 0.245 573 N C 0.574 176.138 175.510 0.090 0.000 0.974 573 N CA -0.363 52.755 53.050 0.114 0.000 0.941 573 N CB 0.893 39.454 38.487 0.122 0.000 1.122 573 N HN 0.042 nan 8.380 nan 0.000 0.507 574 I N 3.946 124.549 120.570 0.055 0.000 2.567 574 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 574 I C 0.638 176.661 176.117 -0.158 0.000 1.184 574 I CA 1.184 62.413 61.300 -0.117 0.000 1.451 574 I CB -0.285 37.556 38.000 -0.266 0.000 1.089 574 I HN 0.662 nan 8.210 nan 0.000 0.441 575 Y N 0.745 121.023 120.300 -0.036 0.000 2.497 575 Y HA -0.161 4.389 4.550 -0.000 0.000 0.292 575 Y C 2.520 178.420 175.900 0.000 0.000 1.137 575 Y CA 1.425 59.528 58.100 0.005 0.000 1.285 575 Y CB -0.431 38.077 38.460 0.079 0.000 0.991 575 Y HN 0.152 nan 8.280 nan 0.000 0.556 576 T N -0.844 113.784 114.554 0.124 0.000 2.818 576 T HA -0.095 4.255 4.350 -0.000 0.000 0.246 576 T C 1.696 176.405 174.700 0.015 0.000 1.036 576 T CA 1.259 63.401 62.100 0.069 0.000 1.160 576 T CB -0.861 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 1.163 121.069 119.914 -0.014 0.000 3.515 577 V HA 0.199 4.319 4.120 -0.000 0.000 0.298 577 V C 1.816 177.862 176.094 -0.080 0.000 1.206 577 V CA 0.287 62.562 62.300 -0.042 0.000 1.253 577 V CB -1.651 30.144 31.823 -0.047 0.000 1.035 577 V HN 0.148 nan 8.190 nan 0.000 0.428 578 L N 2.916 124.086 121.223 -0.087 0.000 2.042 578 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 578 L C 2.266 179.068 176.870 -0.113 0.000 1.076 578 L CA 2.514 57.270 54.840 -0.140 0.000 0.749 578 L CB -0.693 41.290 42.059 -0.126 0.000 0.893 578 L HN 0.762 nan 8.230 nan 0.000 0.432 579 D N -1.844 118.513 120.400 -0.072 0.000 2.363 579 D HA -0.126 4.513 4.640 -0.000 0.000 0.226 579 D C 1.280 177.545 176.300 -0.059 0.000 1.020 579 D CA 0.632 54.596 54.000 -0.060 0.000 0.892 579 D CB -0.264 40.514 40.800 -0.037 0.000 0.900 579 D HN 0.353 nan 8.370 nan 0.000 0.531 580 K N -0.069 120.291 120.400 -0.067 0.000 2.413 580 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 580 K C 0.015 176.567 176.600 -0.079 0.000 1.041 580 K CA -0.430 55.821 56.287 -0.061 0.000 1.082 580 K CB 1.250 33.721 32.500 -0.049 0.000 0.871 580 K HN 0.084 nan 8.250 nan 0.000 0.535 581 I N 3.086 123.593 120.570 -0.104 0.000 2.312 581 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 581 I C 0.115 176.165 176.117 -0.112 0.000 1.031 581 I CA -0.425 60.798 61.300 -0.128 0.000 1.293 581 I CB 0.630 38.521 38.000 -0.181 0.000 1.403 581 I HN -0.100 nan 8.210 nan 0.000 0.484 582 K N 7.311 127.650 120.400 -0.100 0.000 2.276 582 K HA 0.459 4.779 4.320 -0.000 0.000 0.283 582 K C -0.353 176.193 176.600 -0.090 0.000 1.044 582 K CA -0.535 55.703 56.287 -0.081 0.000 0.944 582 K CB 1.551 34.011 32.500 -0.066 0.000 1.012 582 K HN 0.494 nan 8.250 nan 0.000 0.472 583 L N 3.225 124.406 121.223 -0.071 0.000 2.289 583 L HA 0.253 4.593 4.340 -0.000 0.000 0.285 583 L C 0.263 177.106 176.870 -0.045 0.000 1.049 583 L CA -0.698 54.104 54.840 -0.062 0.000 0.804 583 L CB 0.844 42.876 42.059 -0.045 0.000 1.195 583 L HN 0.497 nan 8.230 nan 0.000 0.428 584 N N 0.939 119.613 118.700 -0.044 0.000 2.518 584 N HA 0.572 5.312 4.740 -0.000 0.000 0.284 584 N C -0.269 175.233 175.510 -0.014 0.000 1.230 584 N CA -0.509 52.524 53.050 -0.028 0.000 0.941 584 N CB 1.441 39.909 38.487 -0.033 0.000 1.219 584 N HN 0.656 nan 8.380 nan 0.000 0.560 585 A N 0.209 123.025 122.820 -0.007 0.000 2.445 585 A HA 0.246 4.565 4.320 -0.000 0.000 0.242 585 A C 0.390 177.977 177.584 0.004 0.000 1.075 585 A CA 0.134 52.172 52.037 0.002 0.000 0.777 585 A CB -0.170 18.832 19.000 0.004 0.000 1.013 585 A HN 0.773 nan 8.150 nan 0.000 0.493 586 K N -0.765 119.643 120.400 0.012 0.000 3.446 586 K HA -0.158 4.162 4.320 -0.000 0.000 0.312 586 K C -0.084 176.534 176.600 0.030 0.000 1.329 586 K CA 1.212 57.511 56.287 0.020 0.000 0.935 586 K CB -1.719 30.790 32.500 0.015 0.000 1.281 586 K HN 0.796 nan 8.250 nan 0.000 0.457 587 M N 1.329 120.945 119.600 0.027 0.000 2.238 587 M HA 0.089 4.569 4.480 -0.000 0.000 0.347 587 M C 0.034 176.384 176.300 0.083 0.000 1.173 587 M CA 0.430 55.753 55.300 0.038 0.000 1.147 587 M CB 0.475 33.081 32.600 0.011 0.000 1.547 587 M HN 0.006 nan 8.290 nan 0.000 0.455 588 N N 4.411 123.187 118.700 0.127 0.000 2.399 588 N HA 0.573 5.313 4.740 -0.000 0.000 0.284 588 N C -1.367 174.298 175.510 0.260 0.000 1.025 588 N CA -0.251 52.898 53.050 0.166 0.000 0.885 588 N CB 1.652 40.235 38.487 0.160 0.000 1.339 588 N HN 0.534 nan 8.380 nan 0.000 0.487 589 I N 1.548 122.251 120.570 0.223 0.000 2.545 589 I HA 0.377 4.546 4.170 -0.000 0.000 0.292 589 I C -0.897 175.248 176.117 0.047 0.000 1.040 589 I CA -0.989 60.464 61.300 0.255 0.000 1.068 589 I CB 2.452 40.668 38.000 0.360 0.000 1.251 589 I HN 0.157 nan 8.210 nan 0.000 0.424 590 L N 7.713 128.883 121.223 -0.089 0.000 2.345 590 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 590 L C -1.024 175.697 176.870 -0.247 0.000 0.999 590 L CA -0.017 54.723 54.840 -0.166 0.000 0.849 590 L CB 0.957 42.922 42.059 -0.158 0.000 1.220 590 L HN 0.403 nan 8.230 nan 0.000 0.422 591 I N 5.939 126.369 120.570 -0.234 0.000 2.359 591 I HA 0.455 4.625 4.170 -0.000 0.000 0.284 591 I C -0.294 175.719 176.117 -0.173 0.000 1.018 591 I CA -0.524 60.603 61.300 -0.289 0.000 1.173 591 I CB 0.628 38.437 38.000 -0.319 0.000 1.326 591 I HN 0.591 nan 8.210 nan 0.000 0.462 592 R N 3.020 123.417 120.500 -0.172 0.000 2.740 592 R HA 0.488 4.827 4.340 -0.000 0.000 0.282 592 R C -0.868 175.528 176.300 0.160 0.000 0.969 592 R CA -0.985 55.023 56.100 -0.153 0.000 0.918 592 R CB 1.745 31.725 30.300 -0.534 0.000 1.175 592 R HN 0.287 nan 8.270 nan 0.000 0.464 593 D N 1.834 122.390 120.400 0.259 0.000 2.434 593 D HA -0.023 4.617 4.640 -0.000 0.000 0.252 593 D C 0.300 176.746 176.300 0.243 0.000 1.185 593 D CA 0.310 54.443 54.000 0.221 0.000 0.886 593 D CB 1.017 41.948 40.800 0.217 0.000 1.148 593 D HN 0.509 nan 8.370 nan 0.000 0.483 594 K N 3.160 123.587 120.400 0.044 0.000 2.362 594 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 594 K C 1.674 178.284 176.600 0.016 0.000 1.046 594 K CA 0.503 56.821 56.287 0.051 0.000 0.952 594 K CB 0.262 32.745 32.500 -0.029 0.000 0.753 594 K HN 0.399 nan 8.250 nan 0.000 0.466 595 R N -0.212 120.291 120.500 0.006 0.000 2.280 595 R HA 0.014 4.354 4.340 -0.000 0.000 0.207 595 R C 0.121 176.183 176.300 -0.397 0.000 1.043 595 R CA 0.566 56.542 56.100 -0.206 0.000 1.006 595 R CB 0.050 30.170 30.300 -0.300 0.000 0.885 595 R HN -0.018 nan 8.270 nan 0.000 0.467 596 F N -0.574 119.272 119.950 -0.173 0.000 2.507 596 F HA 0.309 4.836 4.527 -0.000 0.000 0.327 596 F C 0.822 176.293 175.800 -0.548 0.000 1.068 596 F CA -1.046 56.749 58.000 -0.341 0.000 0.965 596 F CB 1.010 39.735 39.000 -0.459 0.000 1.192 596 F HN -0.113 nan 8.300 nan 0.000 0.476 597 H N 1.745 120.662 119.070 -0.255 0.000 2.548 597 H HA 0.281 4.837 4.556 -0.000 0.000 0.331 597 H C -1.174 173.926 175.328 -0.380 0.000 1.093 597 H CA -0.011 55.917 56.048 -0.199 0.000 1.367 597 H CB 1.040 30.748 29.762 -0.091 0.000 1.455 597 H HN 0.533 nan 8.280 nan 0.000 0.519 598 Y N 0.741 121.126 120.300 0.142 0.000 2.598 598 Y HA 0.113 4.663 4.550 -0.000 0.000 0.340 598 Y C 0.566 176.506 175.900 0.067 0.000 1.038 598 Y CA -0.955 57.195 58.100 0.083 0.000 1.100 598 Y CB 1.257 39.742 38.460 0.041 0.000 1.281 598 Y HN 0.659 nan 8.280 nan 0.000 0.488 599 D N -0.616 119.911 120.400 0.212 0.000 2.589 599 D HA 0.297 4.937 4.640 -0.000 0.000 0.268 599 D C 0.636 176.995 176.300 0.099 0.000 1.182 599 D CA -0.583 53.490 54.000 0.121 0.000 1.087 599 D CB 0.456 41.303 40.800 0.078 0.000 1.186 599 D HN 0.469 nan 8.370 nan 0.000 0.620 600 R N -1.202 119.335 120.500 0.061 0.000 2.148 600 R HA 0.017 4.357 4.340 -0.000 0.000 0.227 600 R C 0.471 176.791 176.300 0.033 0.000 1.103 600 R CA 0.894 57.018 56.100 0.040 0.000 0.983 600 R CB -0.323 29.991 30.300 0.024 0.000 0.874 600 R HN 0.365 nan 8.270 nan 0.000 0.451 601 N N 0.733 119.459 118.700 0.043 0.000 2.276 601 N HA 0.030 4.770 4.740 -0.000 0.000 0.212 601 N C -0.593 174.952 175.510 0.058 0.000 1.127 601 N CA 0.015 53.088 53.050 0.038 0.000 0.834 601 N CB 0.164 38.672 38.487 0.034 0.000 1.014 601 N HN 0.065 nan 8.380 nan 0.000 0.491 602 N N 0.495 119.237 118.700 0.070 0.000 2.727 602 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 602 N C -0.845 174.747 175.510 0.136 0.000 1.048 602 N CA 0.730 53.814 53.050 0.056 0.000 0.714 602 N CB -1.082 37.390 38.487 -0.024 0.000 0.959 602 N HN 0.426 nan 8.380 nan 0.000 0.544 603 I N 0.271 120.955 120.570 0.190 0.000 2.437 603 I HA 0.374 4.543 4.170 -0.000 0.000 0.298 603 I C 0.985 177.228 176.117 0.210 0.000 0.984 603 I CA -0.898 60.502 61.300 0.168 0.000 1.214 603 I CB 1.598 39.647 38.000 0.082 0.000 1.365 603 I HN 0.096 nan 8.210 nan 0.000 0.469 604 A N 5.516 128.394 122.820 0.096 0.000 2.484 604 A HA 0.328 4.648 4.320 -0.000 0.000 0.268 604 A C 0.600 178.151 177.584 -0.056 0.000 1.114 604 A CA -0.053 51.905 52.037 -0.132 0.000 0.780 604 A CB 0.049 18.915 19.000 -0.223 0.000 1.061 604 A HN 0.631 nan 8.150 nan 0.000 0.505 605 V N 2.345 122.226 119.914 -0.056 0.000 3.548 605 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 605 V C 1.110 177.203 176.094 -0.001 0.000 1.446 605 V CA 0.753 63.049 62.300 -0.006 0.000 1.023 605 V CB -0.292 31.538 31.823 0.011 0.000 0.820 605 V HN 1.222 nan 8.190 nan 0.000 0.438 606 G N -0.594 108.227 108.800 0.035 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 -1.714 173.278 174.900 0.154 0.000 1.286 606 G CA 0.250 45.373 45.100 0.039 0.000 0.825 606 G HN 0.648 nan 8.290 nan 0.000 0.479 607 A N -0.912 122.001 122.820 0.155 0.000 2.586 607 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 607 A C -1.781 175.898 177.584 0.160 0.000 1.086 607 A CA -0.611 51.472 52.037 0.077 0.000 0.665 607 A CB 1.169 20.014 19.000 -0.258 0.000 1.279 607 A HN 0.509 nan 8.150 nan 0.000 0.423 608 D N 0.900 121.313 120.400 0.021 0.000 2.382 608 D HA 0.186 4.825 4.640 -0.000 0.000 0.245 608 D C 0.989 177.282 176.300 -0.012 0.000 1.120 608 D CA 0.020 54.049 54.000 0.049 0.000 0.890 608 D CB 1.223 42.000 40.800 -0.038 0.000 1.201 608 D HN 0.603 nan 8.370 nan 0.000 0.433 609 E N 0.796 120.999 120.200 0.006 0.000 2.114 609 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 609 E C 1.899 178.496 176.600 -0.006 0.000 1.008 609 E CA 1.646 58.047 56.400 0.000 0.000 0.810 609 E CB 0.062 29.764 29.700 0.004 0.000 0.739 609 E HN 0.459 nan 8.360 nan 0.000 0.456 610 S N 0.595 116.283 115.700 -0.020 0.000 2.370 610 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 610 S C 2.251 176.829 174.600 -0.036 0.000 1.033 610 S CA 1.316 59.501 58.200 -0.025 0.000 1.011 610 S CB -0.646 62.534 63.200 -0.034 0.000 0.852 610 S HN 0.057 nan 8.310 nan 0.000 0.457 611 V N 1.869 121.737 119.914 -0.077 0.000 2.307 611 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 611 V C 2.617 178.674 176.094 -0.061 0.000 1.045 611 V CA 1.530 63.758 62.300 -0.119 0.000 1.024 611 V CB -0.944 30.716 31.823 -0.272 0.000 0.651 611 V HN 0.433 nan 8.190 nan 0.000 0.449 612 V N -0.116 119.786 119.914 -0.020 0.000 2.343 612 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 612 V C 2.455 178.685 176.094 0.227 0.000 1.051 612 V CA 2.035 64.392 62.300 0.096 0.000 1.036 612 V CB -0.757 31.124 31.823 0.096 0.000 0.654 612 V HN 0.537 nan 8.190 nan 0.000 0.451 613 K N -0.138 120.340 120.400 0.130 0.000 2.026 613 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 613 K C 2.245 178.922 176.600 0.127 0.000 1.048 613 K CA 1.683 58.049 56.287 0.131 0.000 0.929 613 K CB -0.223 32.301 32.500 0.042 0.000 0.713 613 K HN 0.306 nan 8.250 nan 0.000 0.439 614 E N 0.989 121.222 120.200 0.056 0.000 2.160 614 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 614 E C 1.591 178.202 176.600 0.018 0.000 0.991 614 E CA 1.274 57.690 56.400 0.026 0.000 0.810 614 E CB -0.141 29.556 29.700 -0.005 0.000 0.742 614 E HN 0.326 nan 8.360 nan 0.000 0.466 615 A N -0.934 121.883 122.820 -0.005 0.000 2.216 615 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 615 A C 1.008 178.441 177.584 -0.252 0.000 1.160 615 A CA 1.356 53.319 52.037 -0.123 0.000 0.725 615 A CB -0.534 18.363 19.000 -0.172 0.000 0.784 615 A HN 0.354 nan 8.150 nan 0.000 0.472 616 H N -2.617 116.481 119.070 0.047 0.000 2.893 616 H HA 0.245 4.801 4.556 -0.000 0.000 0.270 616 H C 1.548 176.903 175.328 0.045 0.000 1.095 616 H CA -0.004 56.075 56.048 0.053 0.000 1.186 616 H CB 0.292 30.094 29.762 0.068 0.000 1.562 616 H HN 0.384 nan 8.280 nan 0.000 0.536 617 R N 1.342 121.909 120.500 0.111 0.000 2.346 617 R HA -0.005 4.335 4.340 -0.000 0.000 0.199 617 R C -0.437 175.895 176.300 0.053 0.000 1.015 617 R CA 0.538 56.679 56.100 0.067 0.000 1.058 617 R CB 0.161 30.481 30.300 0.033 0.000 0.921 617 R HN 0.356 nan 8.270 nan 0.000 0.475 618 E N 0.629 120.864 120.200 0.058 0.000 2.751 618 E HA 0.116 4.466 4.350 -0.000 0.000 0.219 618 E C -1.181 175.455 176.600 0.059 0.000 1.060 618 E CA -0.389 56.038 56.400 0.044 0.000 0.893 618 E CB 1.614 31.328 29.700 0.024 0.000 1.300 618 E HN -0.007 nan 8.360 nan 0.000 0.433 619 V N 4.177 124.139 119.914 0.080 0.000 2.370 619 V HA 0.014 4.134 4.120 -0.000 0.000 0.257 619 V C 1.476 177.608 176.094 0.064 0.000 1.064 619 V CA -0.177 62.181 62.300 0.096 0.000 0.975 619 V CB 0.112 32.038 31.823 0.172 0.000 1.067 619 V HN 0.649 nan 8.190 nan 0.000 0.485 620 I N 2.496 123.093 120.570 0.044 0.000 2.394 620 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 620 I C 1.011 177.144 176.117 0.026 0.000 1.136 620 I CA 1.240 62.557 61.300 0.028 0.000 1.425 620 I CB -0.692 37.318 38.000 0.016 0.000 1.079 620 I HN 0.738 nan 8.210 nan 0.000 0.425 621 N N -0.062 118.656 118.700 0.029 0.000 2.636 621 N HA 0.209 4.949 4.740 -0.000 0.000 0.261 621 N C -1.399 174.123 175.510 0.020 0.000 1.195 621 N CA -0.231 52.834 53.050 0.024 0.000 0.902 621 N CB 1.842 40.330 38.487 0.001 0.000 1.627 621 N HN -0.005 nan 8.380 nan 0.000 0.491 622 S N 0.070 115.789 115.700 0.032 0.000 2.548 622 S HA 0.903 5.373 4.470 -0.000 0.000 0.276 622 S C -0.546 174.075 174.600 0.035 0.000 1.129 622 S CA -0.371 57.833 58.200 0.006 0.000 0.931 622 S CB 1.401 64.653 63.200 0.087 0.000 1.068 622 S HN 0.858 nan 8.310 nan 0.000 0.480 623 S N 0.429 116.147 115.700 0.029 0.000 3.070 623 S HA 0.575 5.045 4.470 -0.000 0.000 0.320 623 S C 0.653 175.343 174.600 0.151 0.000 1.215 623 S CA -0.005 58.241 58.200 0.076 0.000 0.956 623 S CB 0.294 63.525 63.200 0.052 0.000 1.337 623 S HN 1.243 nan 8.310 nan 0.000 0.639 624 T N -1.615 113.033 114.554 0.158 0.000 3.107 624 T HA 0.345 4.694 4.350 -0.000 0.000 0.249 624 T C 0.827 175.717 174.700 0.317 0.000 1.096 624 T CA 0.464 62.701 62.100 0.229 0.000 1.012 624 T CB -0.340 68.622 68.868 0.156 0.000 0.977 624 T HN 0.595 nan 8.240 nan 0.000 0.527 625 E N 0.633 120.947 120.200 0.190 0.000 2.364 625 E HA 0.448 4.798 4.350 -0.000 0.000 0.196 625 E C 1.095 177.580 176.600 -0.191 0.000 0.990 625 E CA 0.126 56.604 56.400 0.130 0.000 0.886 625 E CB 0.594 30.363 29.700 0.115 0.000 0.866 625 E HN 0.667 nan 8.360 nan 0.000 0.493 626 G N 0.362 108.814 108.800 -0.579 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 -1.776 172.692 174.900 -0.720 0.000 1.302 626 G CA -1.061 43.119 45.100 -1.533 0.000 0.887 626 G HN -0.019 nan 8.290 nan 0.000 0.521 627 L N -0.152 120.650 121.223 -0.702 0.000 2.334 627 L HA 0.730 5.070 4.340 -0.000 0.000 0.276 627 L C -0.630 176.218 176.870 -0.036 0.000 1.014 627 L CA -0.979 53.665 54.840 -0.328 0.000 0.815 627 L CB 1.875 43.690 42.059 -0.407 0.000 1.268 627 L HN 0.456 nan 8.230 nan 0.000 0.428 628 L N 3.988 125.239 121.223 0.046 0.000 2.335 628 L HA 0.486 4.825 4.340 -0.000 0.000 0.268 628 L C -0.709 176.186 176.870 0.042 0.000 1.037 628 L CA 0.001 54.902 54.840 0.101 0.000 0.895 628 L CB 0.675 42.766 42.059 0.053 0.000 1.266 628 L HN 0.381 nan 8.230 nan 0.000 0.439 629 L N 3.127 124.370 121.223 0.034 0.000 2.416 629 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 629 L C 0.363 177.252 176.870 0.031 0.000 1.065 629 L CA -0.269 54.593 54.840 0.036 0.000 0.798 629 L CB 0.784 42.872 42.059 0.048 0.000 1.267 629 L HN 0.504 nan 8.230 nan 0.000 0.467 630 N N 0.082 118.796 118.700 0.023 0.000 2.851 630 N HA 0.482 5.222 4.740 -0.000 0.000 0.248 630 N C -1.294 174.212 175.510 -0.006 0.000 1.221 630 N CA -0.154 52.903 53.050 0.012 0.000 0.847 630 N CB 0.220 38.714 38.487 0.012 0.000 1.150 630 N HN 0.391 nan 8.380 nan 0.000 0.507 631 I N -0.191 120.371 120.570 -0.013 0.000 2.428 631 I HA 0.194 4.364 4.170 -0.000 0.000 0.296 631 I C 0.368 176.473 176.117 -0.020 0.000 0.985 631 I CA -0.932 60.337 61.300 -0.052 0.000 1.260 631 I CB 0.978 38.933 38.000 -0.075 0.000 1.389 631 I HN 0.286 nan 8.210 nan 0.000 0.484 632 D N 6.008 126.394 120.400 -0.023 0.000 2.426 632 D HA -0.050 4.590 4.640 -0.000 0.000 0.261 632 D C 1.082 177.392 176.300 0.017 0.000 1.245 632 D CA 0.140 54.144 54.000 0.007 0.000 0.917 632 D CB 0.841 41.656 40.800 0.025 0.000 1.123 632 D HN 0.326 nan 8.370 nan 0.000 0.508 633 K N 3.159 123.570 120.400 0.018 0.000 2.293 633 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 633 K C 0.798 177.410 176.600 0.020 0.000 1.045 633 K CA 1.060 57.360 56.287 0.022 0.000 0.933 633 K CB 0.089 32.601 32.500 0.020 0.000 0.736 633 K HN 0.514 nan 8.250 nan 0.000 0.463 634 D N 0.536 120.946 120.400 0.016 0.000 2.216 634 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 634 D C 2.102 178.404 176.300 0.003 0.000 0.960 634 D CA 0.323 54.320 54.000 -0.005 0.000 0.861 634 D CB -0.103 40.683 40.800 -0.023 0.000 0.985 634 D HN 0.119 nan 8.370 nan 0.000 0.493 635 I N 1.602 122.205 120.570 0.055 0.000 2.286 635 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 635 I C 1.811 177.987 176.117 0.099 0.000 1.115 635 I CA 0.791 62.171 61.300 0.134 0.000 1.392 635 I CB -0.078 38.005 38.000 0.138 0.000 1.065 635 I HN -0.027 nan 8.210 nan 0.000 0.418 636 R N 1.603 122.140 120.500 0.060 0.000 2.858 636 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 636 R C 0.744 177.073 176.300 0.048 0.000 1.471 636 R CA 0.465 56.605 56.100 0.066 0.000 1.342 636 R CB -0.441 29.903 30.300 0.073 0.000 1.152 636 R HN 0.312 nan 8.270 nan 0.000 0.521 637 K N 0.835 121.258 120.400 0.038 0.000 2.374 637 K HA 0.188 4.508 4.320 -0.000 0.000 0.202 637 K C 0.889 177.501 176.600 0.019 0.000 1.040 637 K CA 0.004 56.302 56.287 0.018 0.000 1.085 637 K CB 0.669 33.166 32.500 -0.006 0.000 0.873 637 K HN 0.398 nan 8.250 nan 0.000 0.539 638 I N -2.061 118.535 120.570 0.043 0.000 3.947 638 I HA 0.279 4.449 4.170 -0.000 0.000 0.327 638 I C -0.825 175.303 176.117 0.019 0.000 1.519 638 I CA -0.566 60.760 61.300 0.043 0.000 1.122 638 I CB 0.400 38.460 38.000 0.100 0.000 1.146 638 I HN -0.211 nan 8.210 nan 0.000 0.442 639 L N 1.423 122.645 121.223 -0.002 0.000 2.342 639 L HA 0.413 4.753 4.340 -0.000 0.000 0.276 639 L C 1.384 178.193 176.870 -0.101 0.000 0.997 639 L CA 0.032 54.826 54.840 -0.078 0.000 0.838 639 L CB 1.879 43.875 42.059 -0.105 0.000 1.224 639 L HN 0.220 nan 8.230 nan 0.000 0.416 640 S N 1.028 116.673 115.700 -0.091 0.000 2.436 640 S HA 0.443 4.913 4.470 -0.000 0.000 0.228 640 S C 0.791 175.338 174.600 -0.089 0.000 1.014 640 S CA 0.542 58.721 58.200 -0.034 0.000 0.950 640 S CB 0.111 63.348 63.200 0.062 0.000 0.784 640 S HN 0.868 nan 8.310 nan 0.000 0.504 641 G N -1.006 107.656 108.800 -0.229 0.000 2.315 641 G HA2 0.458 4.418 3.960 -0.000 0.000 0.294 641 G HA3 0.458 4.418 3.960 -0.000 0.000 0.294 641 G C -2.193 172.447 174.900 -0.433 0.000 1.300 641 G CA -1.009 43.929 45.100 -0.268 0.000 0.843 641 G HN 0.180 nan 8.290 nan 0.000 0.527 642 Y N -0.759 119.556 120.300 0.025 0.000 2.446 642 Y HA 0.706 5.256 4.550 -0.000 0.000 0.345 642 Y C 0.455 176.382 175.900 0.044 0.000 0.984 642 Y CA -0.808 57.315 58.100 0.039 0.000 1.058 642 Y CB 2.256 40.735 38.460 0.032 0.000 1.220 642 Y HN 0.409 nan 8.280 nan 0.000 0.455 643 I N 3.585 124.295 120.570 0.233 0.000 2.321 643 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 643 I C -0.845 175.395 176.117 0.205 0.000 0.998 643 I CA -0.801 60.588 61.300 0.148 0.000 1.227 643 I CB 0.976 39.007 38.000 0.052 0.000 1.368 643 I HN 0.258 nan 8.210 nan 0.000 0.466 644 V N 6.627 126.607 119.914 0.110 0.000 2.472 644 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 644 V C -0.040 176.043 176.094 -0.018 0.000 1.037 644 V CA -0.409 61.902 62.300 0.019 0.000 0.908 644 V CB 1.488 33.235 31.823 -0.125 0.000 0.985 644 V HN 0.880 nan 8.190 nan 0.000 0.454 645 E N 4.580 124.773 120.200 -0.011 0.000 2.413 645 E HA 0.715 5.065 4.350 -0.000 0.000 0.277 645 E C -1.756 174.814 176.600 -0.051 0.000 0.958 645 E CA -0.957 55.433 56.400 -0.016 0.000 0.779 645 E CB 2.411 32.141 29.700 0.050 0.000 1.278 645 E HN 0.489 nan 8.360 nan 0.000 0.456 646 I N 1.018 121.541 120.570 -0.078 0.000 2.530 646 I HA 0.392 4.562 4.170 -0.000 0.000 0.297 646 I C -0.466 175.580 176.117 -0.118 0.000 1.011 646 I CA -0.872 60.366 61.300 -0.103 0.000 1.107 646 I CB 2.051 39.962 38.000 -0.148 0.000 1.285 646 I HN 0.620 nan 8.210 nan 0.000 0.436 647 E N 4.399 124.539 120.200 -0.100 0.000 2.176 647 E HA 0.149 4.499 4.350 -0.000 0.000 0.267 647 E C -1.215 175.303 176.600 -0.137 0.000 0.893 647 E CA -0.701 55.649 56.400 -0.082 0.000 0.761 647 E CB 1.548 31.254 29.700 0.010 0.000 1.133 647 E HN 0.506 nan 8.360 nan 0.000 0.409 648 D N 2.372 122.656 120.400 -0.193 0.000 2.399 648 D HA -0.057 4.583 4.640 -0.000 0.000 0.241 648 D C 1.149 177.562 176.300 0.188 0.000 1.133 648 D CA 0.281 54.208 54.000 -0.122 0.000 0.890 648 D CB 1.546 42.288 40.800 -0.097 0.000 1.201 648 D HN 0.631 nan 8.370 nan 0.000 0.432 649 T N 0.586 115.391 114.554 0.418 0.000 2.918 649 T HA -0.233 4.117 4.350 -0.000 0.000 0.271 649 T C 1.382 176.153 174.700 0.119 0.000 1.104 649 T CA 1.617 63.848 62.100 0.218 0.000 1.114 649 T CB 0.021 68.970 68.868 0.135 0.000 0.855 649 T HN 0.573 nan 8.240 nan 0.000 0.518 650 E N 0.782 121.046 120.200 0.107 0.000 2.340 650 E HA 0.337 4.687 4.350 -0.000 0.000 0.198 650 E C 1.526 178.149 176.600 0.038 0.000 0.961 650 E CA 0.569 57.004 56.400 0.059 0.000 0.905 650 E CB 0.044 29.774 29.700 0.050 0.000 0.884 650 E HN 0.574 nan 8.360 nan 0.000 0.491 651 G N 0.495 109.314 108.800 0.030 0.000 2.789 651 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.218 651 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.218 651 G C -0.151 174.742 174.900 -0.012 0.000 0.980 651 G CA -0.333 44.774 45.100 0.012 0.000 0.848 651 G HN 0.091 nan 8.290 nan 0.000 0.591 652 L N 1.030 122.234 121.223 -0.032 0.000 2.483 652 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 652 L C 0.205 177.031 176.870 -0.074 0.000 1.220 652 L CA 0.158 54.963 54.840 -0.059 0.000 0.833 652 L CB 0.585 42.594 42.059 -0.083 0.000 1.102 652 L HN -0.086 nan 8.230 nan 0.000 0.490 653 K N 3.381 123.740 120.400 -0.067 0.000 2.616 653 K HA 0.237 4.557 4.320 -0.000 0.000 0.241 653 K C -0.977 175.580 176.600 -0.072 0.000 0.961 653 K CA -0.295 55.954 56.287 -0.064 0.000 0.942 653 K CB 1.740 34.211 32.500 -0.049 0.000 1.153 653 K HN 0.496 nan 8.250 nan 0.000 0.452 654 E N 3.429 123.578 120.200 -0.086 0.000 2.035 654 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 654 E C -0.728 175.833 176.600 -0.065 0.000 0.953 654 E CA -0.595 55.760 56.400 -0.075 0.000 0.777 654 E CB 0.974 30.622 29.700 -0.086 0.000 1.104 654 E HN 0.134 nan 8.360 nan 0.000 0.408 655 V N 6.928 126.808 119.914 -0.057 0.000 2.439 655 V HA -0.022 4.098 4.120 -0.000 0.000 0.271 655 V C 1.518 177.590 176.094 -0.036 0.000 1.040 655 V CA -0.361 61.908 62.300 -0.052 0.000 1.002 655 V CB 0.457 32.241 31.823 -0.064 0.000 1.000 655 V HN 0.762 nan 8.190 nan 0.000 0.477 656 I N 4.464 125.013 120.570 -0.035 0.000 2.072 656 I HA -0.109 4.061 4.170 -0.000 0.000 0.235 656 I C 1.421 177.548 176.117 0.017 0.000 1.058 656 I CA 1.249 62.541 61.300 -0.012 0.000 1.320 656 I CB -1.051 36.932 38.000 -0.028 0.000 1.047 656 I HN 0.849 nan 8.210 nan 0.000 0.397 657 N N 1.800 120.512 118.700 0.020 0.000 3.124 657 N HA -0.007 4.732 4.740 -0.000 0.000 0.284 657 N C -0.232 175.247 175.510 -0.052 0.000 1.209 657 N CA -0.075 52.977 53.050 0.002 0.000 1.149 657 N CB -0.300 38.184 38.487 -0.006 0.000 1.434 657 N HN 0.138 nan 8.380 nan 0.000 0.529 658 D N 1.091 121.471 120.400 -0.034 0.000 3.038 658 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 658 D C -0.570 175.711 176.300 -0.031 0.000 1.245 658 D CA -0.040 53.938 54.000 -0.037 0.000 0.871 658 D CB -0.071 40.713 40.800 -0.026 0.000 1.089 658 D HN 0.358 nan 8.370 nan 0.000 0.464 659 R N 0.090 120.550 120.500 -0.066 0.000 2.621 659 R HA 0.106 4.446 4.340 -0.000 0.000 0.284 659 R C 0.797 177.047 176.300 -0.084 0.000 0.998 659 R CA -0.785 55.286 56.100 -0.048 0.000 0.895 659 R CB 1.159 31.398 30.300 -0.101 0.000 1.195 659 R HN 0.140 nan 8.270 nan 0.000 0.450 660 Y N 0.525 120.777 120.300 -0.080 0.000 2.241 660 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 660 Y C 0.793 176.699 175.900 0.009 0.000 1.166 660 Y CA 1.679 59.736 58.100 -0.072 0.000 1.203 660 Y CB -0.125 38.273 38.460 -0.103 0.000 0.977 660 Y HN 0.516 nan 8.280 nan 0.000 0.529 661 D N -0.277 119.615 120.400 -0.847 0.000 2.525 661 D HA 0.140 4.780 4.640 -0.000 0.000 0.229 661 D C 0.154 176.153 176.300 -0.501 0.000 1.202 661 D CA -0.014 53.613 54.000 -0.622 0.000 0.828 661 D CB -0.463 39.805 40.800 -0.886 0.000 1.008 661 D HN 0.532 nan 8.370 nan 0.000 0.493 662 M N 0.419 119.692 119.600 -0.545 0.000 3.004 662 M HA 0.301 4.781 4.480 -0.000 0.000 0.365 662 M C 0.425 176.261 176.300 -0.774 0.000 1.317 662 M CA -0.067 54.598 55.300 -1.058 0.000 0.821 662 M CB 0.939 32.930 32.600 -1.015 0.000 1.387 662 M HN -0.023 nan 8.290 nan 0.000 0.501 663 L N 0.208 121.201 121.223 -0.384 0.000 2.515 663 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 663 L C 1.129 177.963 176.870 -0.060 0.000 1.079 663 L CA 0.019 54.768 54.840 -0.152 0.000 0.857 663 L CB -0.117 41.914 42.059 -0.046 0.000 1.050 663 L HN 0.498 nan 8.230 nan 0.000 0.476 664 N N 2.673 121.329 118.700 -0.072 0.000 3.027 664 N HA -0.054 4.686 4.740 -0.000 0.000 0.309 664 N C 0.622 176.222 175.510 0.149 0.000 1.222 664 N CA 0.235 53.302 53.050 0.029 0.000 1.187 664 N CB -0.218 38.264 38.487 -0.007 0.000 1.458 664 N HN 0.569 nan 8.380 nan 0.000 0.535 665 I N -2.932 117.729 120.570 0.152 0.000 4.018 665 I HA 0.194 4.364 4.170 -0.000 0.000 0.337 665 I C -0.123 176.009 176.117 0.026 0.000 1.327 665 I CA -0.517 60.861 61.300 0.129 0.000 1.100 665 I CB 0.014 38.105 38.000 0.152 0.000 1.025 665 I HN 0.176 nan 8.210 nan 0.000 0.396 666 S N 1.907 117.673 115.700 0.110 0.000 2.423 666 S HA 0.580 5.050 4.470 -0.000 0.000 0.317 666 S C 0.180 174.830 174.600 0.084 0.000 1.065 666 S CA -0.438 57.821 58.200 0.099 0.000 1.111 666 S CB 0.822 64.241 63.200 0.365 0.000 0.968 666 S HN 0.428 nan 8.310 nan 0.000 0.474 667 S N 3.449 119.187 115.700 0.062 0.000 2.738 667 S HA 0.797 5.267 4.470 -0.000 0.000 0.284 667 S C -0.664 173.997 174.600 0.103 0.000 1.146 667 S CA -0.953 57.301 58.200 0.089 0.000 0.997 667 S CB 0.777 64.042 63.200 0.109 0.000 1.081 667 S HN 0.707 nan 8.310 nan 0.000 0.553 668 L N 0.731 122.003 121.223 0.082 0.000 2.381 668 L HA 0.716 5.055 4.340 -0.000 0.000 0.274 668 L C 0.361 177.262 176.870 0.052 0.000 0.988 668 L CA -0.396 54.485 54.840 0.069 0.000 0.824 668 L CB 1.074 43.163 42.059 0.050 0.000 1.263 668 L HN 1.059 nan 8.230 nan 0.000 0.410 669 R N 2.727 123.255 120.500 0.047 0.000 2.649 669 R HA 0.323 4.663 4.340 -0.000 0.000 0.270 669 R C 0.841 177.144 176.300 0.006 0.000 1.105 669 R CA 0.514 56.623 56.100 0.016 0.000 1.193 669 R CB -0.513 29.784 30.300 -0.004 0.000 1.120 669 R HN 0.854 nan 8.270 nan 0.000 0.561 670 Q N -0.006 119.790 119.800 -0.007 0.000 2.436 670 Q HA -0.076 4.264 4.340 -0.000 0.000 0.209 670 Q C -0.058 175.937 176.000 -0.007 0.000 0.965 670 Q CA 1.343 57.141 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 -0.204 120.191 120.400 -0.009 0.000 2.395 671 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 671 D C 0.936 177.236 176.300 0.000 0.000 1.146 671 D CA 0.277 54.273 54.000 -0.007 0.000 0.830 671 D CB 0.076 40.868 40.800 -0.013 0.000 0.958 671 D HN 0.391 nan 8.370 nan 0.000 0.501 672 G N 0.584 109.388 108.800 0.006 0.000 2.155 672 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 672 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 672 G C 0.097 175.009 174.900 0.019 0.000 0.983 672 G CA 0.184 45.291 45.100 0.013 0.000 0.676 672 G HN 0.456 nan 8.290 nan 0.000 0.528 673 K N 1.233 121.645 120.400 0.020 0.000 2.211 673 K HA 0.445 4.764 4.320 -0.000 0.000 0.275 673 K C 0.294 176.928 176.600 0.056 0.000 1.024 673 K CA -0.309 55.995 56.287 0.029 0.000 0.887 673 K CB 1.007 33.517 32.500 0.017 0.000 1.084 673 K HN 0.118 nan 8.250 nan 0.000 0.463 674 T N 2.963 117.555 114.554 0.064 0.000 2.919 674 T HA 0.148 4.498 4.350 -0.000 0.000 0.302 674 T C -0.651 174.125 174.700 0.126 0.000 1.031 674 T CA 0.096 62.249 62.100 0.087 0.000 1.127 674 T CB 0.071 68.986 68.868 0.077 0.000 0.952 674 T HN 0.336 nan 8.240 nan 0.000 0.540 675 F N 4.101 124.022 119.950 -0.049 0.000 2.539 675 F HA 0.559 5.085 4.527 -0.000 0.000 0.328 675 F C -1.114 174.609 175.800 -0.129 0.000 1.148 675 F CA -1.571 56.365 58.000 -0.107 0.000 0.940 675 F CB 0.641 39.582 39.000 -0.099 0.000 1.194 675 F HN 0.422 nan 8.300 nan 0.000 0.438 676 I N 5.172 125.236 120.570 -0.844 0.000 2.325 676 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 676 I C -0.615 174.672 176.117 -1.383 0.000 1.019 676 I CA -0.328 60.448 61.300 -0.874 0.000 1.302 676 I CB 0.923 38.514 38.000 -0.682 0.000 1.401 676 I HN 0.512 nan 8.210 nan 0.000 0.485 677 D N 5.608 125.415 120.400 -0.988 0.000 2.274 677 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 677 D C 0.420 176.600 176.300 -0.201 0.000 1.104 677 D CA -0.219 53.343 54.000 -0.730 0.000 0.840 677 D CB 0.855 41.456 40.800 -0.333 0.000 1.100 677 D HN 0.201 nan 8.370 nan 0.000 0.477 678 F N 2.315 122.184 119.950 -0.134 0.000 2.270 678 F HA 0.110 4.637 4.527 -0.000 0.000 0.295 678 F C 2.013 177.815 175.800 0.003 0.000 1.087 678 F CA 0.563 58.534 58.000 -0.048 0.000 1.365 678 F CB -0.490 38.486 39.000 -0.040 0.000 1.056 678 F HN 0.394 nan 8.300 nan 0.000 0.506 679 K N 0.464 120.979 120.400 0.192 0.000 2.515 679 K HA -0.161 4.159 4.320 -0.000 0.000 0.196 679 K C 1.841 178.472 176.600 0.052 0.000 1.038 679 K CA 0.669 57.026 56.287 0.117 0.000 0.967 679 K CB -0.033 32.526 32.500 0.098 0.000 0.780 679 K HN 0.205 nan 8.250 nan 0.000 0.483 680 K N 0.685 121.107 120.400 0.037 0.000 1.965 680 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 680 K C 0.774 177.256 176.600 -0.197 0.000 1.042 680 K CA 1.404 57.635 56.287 -0.095 0.000 0.950 680 K CB -0.063 32.393 32.500 -0.074 0.000 0.733 680 K HN 0.057 nan 8.250 nan 0.000 0.441 681 Y N 0.951 121.272 120.300 0.035 0.000 2.596 681 Y HA 0.147 4.697 4.550 -0.000 0.000 0.316 681 Y C 0.755 176.672 175.900 0.027 0.000 1.156 681 Y CA -0.641 57.472 58.100 0.023 0.000 1.300 681 Y CB -0.103 38.364 38.460 0.012 0.000 1.130 681 Y HN 0.237 nan 8.280 nan 0.000 0.518 682 N N 0.177 118.944 118.700 0.111 0.000 2.605 682 N HA 0.036 4.776 4.740 -0.000 0.000 0.277 682 N C -0.167 175.371 175.510 0.048 0.000 1.355 682 N CA 0.261 53.360 53.050 0.083 0.000 0.849 682 N CB 0.251 38.789 38.487 0.086 0.000 1.111 682 N HN -0.100 nan 8.380 nan 0.000 0.441 683 D N 0.233 120.656 120.400 0.039 0.000 2.894 683 D HA 0.237 4.877 4.640 -0.000 0.000 0.273 683 D C -0.457 175.851 176.300 0.013 0.000 1.328 683 D CA -0.024 53.988 54.000 0.021 0.000 0.845 683 D CB -0.098 40.715 40.800 0.020 0.000 1.072 683 D HN 0.439 nan 8.370 nan 0.000 0.484 684 K N -0.075 120.330 120.400 0.008 0.000 3.020 684 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 684 K C -0.421 176.196 176.600 0.027 0.000 1.067 684 K CA 0.615 56.907 56.287 0.008 0.000 0.780 684 K CB -1.012 31.483 32.500 -0.008 0.000 1.220 684 K HN 0.349 nan 8.250 nan 0.000 0.483 685 L N -0.306 120.943 121.223 0.044 0.000 2.354 685 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 685 L C -2.081 174.842 176.870 0.088 0.000 1.005 685 L CA -2.525 52.348 54.840 0.055 0.000 0.819 685 L CB 1.537 43.622 42.059 0.044 0.000 1.311 685 L HN -0.217 nan 8.230 nan 0.000 0.423 686 P HA -0.013 nan 4.420 nan 0.000 0.272 686 P C -0.773 176.617 177.300 0.151 0.000 1.243 686 P CA -0.255 62.925 63.100 0.133 0.000 0.803 686 P CB 0.527 32.298 31.700 0.118 0.000 0.974 687 L N 1.684 123.009 121.223 0.170 0.000 2.283 687 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 687 L C -0.533 176.424 176.870 0.145 0.000 1.073 687 L CA -0.710 54.206 54.840 0.126 0.000 0.822 687 L CB -0.269 41.822 42.059 0.055 0.000 1.186 687 L HN 0.289 nan 8.230 nan 0.000 0.436 688 Y N 6.529 126.852 120.300 0.039 0.000 2.313 688 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 688 Y C -0.652 175.284 175.900 0.061 0.000 1.071 688 Y CA -0.740 57.390 58.100 0.049 0.000 1.169 688 Y CB 0.743 39.229 38.460 0.043 0.000 1.192 688 Y HN 0.391 nan 8.280 nan 0.000 0.487 689 I N 5.839 126.023 120.570 -0.644 0.000 2.418 689 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 689 I C 0.740 176.472 176.117 -0.642 0.000 1.008 689 I CA -0.594 60.412 61.300 -0.491 0.000 1.104 689 I CB 1.988 39.920 38.000 -0.113 0.000 1.264 689 I HN 0.744 nan 8.210 nan 0.000 0.438 690 S N 4.750 120.204 115.700 -0.410 0.000 2.595 690 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 690 S C 0.388 174.932 174.600 -0.095 0.000 0.974 690 S CA 0.749 58.865 58.200 -0.139 0.000 0.942 690 S CB -0.424 62.877 63.200 0.169 0.000 0.766 690 S HN 0.753 nan 8.310 nan 0.000 0.536 691 N N -0.366 118.215 118.700 -0.198 0.000 2.999 691 N HA 0.288 5.028 4.740 -0.000 0.000 0.244 691 N C -3.049 172.295 175.510 -0.277 0.000 1.106 691 N CA -1.224 51.590 53.050 -0.394 0.000 1.018 691 N CB 1.242 39.171 38.487 -0.931 0.000 1.600 691 N HN -0.267 nan 8.380 nan 0.000 0.621 692 P HA 0.021 nan 4.420 nan 0.000 0.234 692 P C 0.111 177.479 177.300 0.114 0.000 1.162 692 P CA 0.870 63.983 63.100 0.022 0.000 0.759 692 P CB 0.225 31.948 31.700 0.038 0.000 0.813 693 N N -2.355 116.315 118.700 -0.050 0.000 2.299 693 N HA 0.018 4.758 4.740 -0.000 0.000 0.187 693 N C 0.066 175.603 175.510 0.045 0.000 1.099 693 N CA 0.045 53.114 53.050 0.032 0.000 0.867 693 N CB -0.277 38.174 38.487 -0.060 0.000 0.974 693 N HN 0.300 nan 8.380 nan 0.000 0.477 694 Y N 1.604 121.921 120.300 0.029 0.000 2.465 694 Y HA 0.081 4.631 4.550 -0.000 0.000 0.331 694 Y C 0.772 176.668 175.900 -0.007 0.000 1.102 694 Y CA -0.577 57.521 58.100 -0.003 0.000 1.358 694 Y CB 0.627 39.064 38.460 -0.037 0.000 1.213 694 Y HN -0.320 nan 8.280 nan 0.000 0.525 695 K N 2.417 122.917 120.400 0.165 0.000 2.295 695 K HA 0.295 4.615 4.320 -0.000 0.000 0.270 695 K C -0.885 175.752 176.600 0.061 0.000 1.011 695 K CA -0.440 55.892 56.287 0.076 0.000 0.953 695 K CB 0.938 33.463 32.500 0.041 0.000 0.956 695 K HN 0.324 nan 8.250 nan 0.000 0.477 696 V N 3.946 123.906 119.914 0.077 0.000 2.328 696 V HA 0.167 4.287 4.120 -0.000 0.000 0.278 696 V C -0.627 175.539 176.094 0.121 0.000 1.021 696 V CA -0.970 61.362 62.300 0.053 0.000 0.838 696 V CB 0.992 32.849 31.823 0.056 0.000 0.999 696 V HN 0.695 nan 8.190 nan 0.000 0.447 697 N N 3.427 122.154 118.700 0.044 0.000 2.405 697 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 697 N C -0.805 174.710 175.510 0.008 0.000 1.075 697 N CA -0.361 52.706 53.050 0.028 0.000 0.884 697 N CB 2.302 40.813 38.487 0.040 0.000 1.194 697 N HN 0.366 nan 8.380 nan 0.000 0.491 698 V N 2.759 122.637 119.914 -0.060 0.000 2.487 698 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 698 V C -1.050 174.956 176.094 -0.146 0.000 1.028 698 V CA -0.640 61.654 62.300 -0.009 0.000 0.860 698 V CB 0.588 32.399 31.823 -0.020 0.000 0.991 698 V HN 0.535 nan 8.190 nan 0.000 0.427 699 Y N 2.171 122.527 120.300 0.093 0.000 2.487 699 Y HA 0.797 5.347 4.550 -0.000 0.000 0.337 699 Y C 0.460 176.460 175.900 0.167 0.000 1.076 699 Y CA -0.790 57.359 58.100 0.082 0.000 1.115 699 Y CB 1.991 40.470 38.460 0.033 0.000 1.235 699 Y HN 0.687 nan 8.280 nan 0.000 0.468 700 A N 1.368 124.319 122.820 0.218 0.000 2.325 700 A HA 0.770 5.090 4.320 -0.000 0.000 0.333 700 A C -1.364 176.202 177.584 -0.031 0.000 1.155 700 A CA -0.698 51.360 52.037 0.036 0.000 0.814 700 A CB 0.803 19.817 19.000 0.025 0.000 1.206 700 A HN 0.512 nan 8.150 nan 0.000 0.482 701 V N 2.792 122.618 119.914 -0.147 0.000 2.326 701 V HA 0.352 4.471 4.120 -0.000 0.000 0.281 701 V C 0.566 176.602 176.094 -0.098 0.000 1.015 701 V CA -0.348 61.895 62.300 -0.095 0.000 0.823 701 V CB 0.762 32.535 31.823 -0.082 0.000 1.009 701 V HN 1.045 nan 8.190 nan 0.000 0.436 702 T N 1.447 115.958 114.554 -0.070 0.000 2.926 702 T HA 0.230 4.580 4.350 -0.000 0.000 0.307 702 T C 1.177 175.842 174.700 -0.058 0.000 1.059 702 T CA -0.455 61.610 62.100 -0.058 0.000 1.122 702 T CB 1.137 69.965 68.868 -0.067 0.000 0.972 702 T HN 0.592 nan 8.240 nan 0.000 0.545 703 K N 1.386 121.763 120.400 -0.038 0.000 2.034 703 K HA -0.256 4.064 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 2.343 58.612 56.287 -0.031 0.000 0.931 703 K CB -0.306 32.187 32.500 -0.011 0.000 0.715 703 K HN 0.939 nan 8.250 nan 0.000 0.446 704 E N 0.519 120.685 120.200 -0.056 0.000 2.267 704 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 704 E C 1.078 177.629 176.600 -0.083 0.000 0.998 704 E CA 1.233 57.593 56.400 -0.067 0.000 0.830 704 E CB -0.136 29.513 29.700 -0.085 0.000 0.751 704 E HN 0.244 nan 8.360 nan 0.000 0.491 705 N N 0.815 119.461 118.700 -0.089 0.000 2.205 705 N HA -0.001 4.739 4.740 -0.000 0.000 0.201 705 N C -0.120 175.332 175.510 -0.096 0.000 1.128 705 N CA 0.788 53.783 53.050 -0.092 0.000 0.867 705 N CB 1.018 39.450 38.487 -0.092 0.000 0.996 705 N HN 0.320 nan 8.380 nan 0.000 0.503 706 T N -0.609 113.883 114.554 -0.103 0.000 2.909 706 T HA 0.542 4.892 4.350 -0.000 0.000 0.289 706 T C 0.330 174.918 174.700 -0.187 0.000 1.005 706 T CA -0.561 61.456 62.100 -0.138 0.000 1.084 706 T CB 0.838 69.622 68.868 -0.140 0.000 0.975 706 T HN -0.049 nan 8.240 nan 0.000 0.509 707 I N 4.143 124.588 120.570 -0.209 0.000 2.392 707 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 707 I C 1.128 177.078 176.117 -0.278 0.000 0.985 707 I CA -1.100 60.070 61.300 -0.217 0.000 1.221 707 I CB 1.707 39.596 38.000 -0.184 0.000 1.366 707 I HN 0.763 nan 8.210 nan 0.000 0.467 708 I N 0.872 121.287 120.570 -0.259 0.000 4.082 708 I HA 0.396 4.566 4.170 -0.000 0.000 0.337 708 I C -0.083 175.959 176.117 -0.125 0.000 1.352 708 I CA -0.156 61.031 61.300 -0.188 0.000 1.097 708 I CB -0.114 37.773 38.000 -0.187 0.000 1.048 708 I HN 0.556 nan 8.210 nan 0.000 0.393 709 N N 0.652 119.116 118.700 -0.393 0.000 2.494 709 N HA 0.480 5.220 4.740 -0.000 0.000 0.270 709 N C -2.849 172.131 175.510 -0.884 0.000 1.285 709 N CA -1.379 51.339 53.050 -0.553 0.000 0.812 709 N CB 2.058 40.353 38.487 -0.320 0.000 1.557 709 N HN -0.192 nan 8.380 nan 0.000 0.487 710 P HA 0.082 nan 4.420 nan 0.000 0.268 710 P C -0.462 176.635 177.300 -0.338 0.000 1.208 710 P CA 0.143 62.913 63.100 -0.551 0.000 0.777 710 P CB 0.582 32.115 31.700 -0.279 0.000 0.875 711 S N 1.260 116.808 115.700 -0.254 0.000 2.602 711 S HA -0.010 4.460 4.470 -0.000 0.000 0.257 711 S C 1.584 176.109 174.600 -0.126 0.000 1.250 711 S CA -0.512 57.582 58.200 -0.176 0.000 0.986 711 S CB -0.023 63.096 63.200 -0.136 0.000 1.040 711 S HN 0.496 nan 8.310 nan 0.000 0.562 712 E N 2.101 122.243 120.200 -0.096 0.000 2.012 712 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 712 E C 1.680 178.245 176.600 -0.060 0.000 1.007 712 E CA 1.485 57.842 56.400 -0.071 0.000 0.816 712 E CB -1.167 28.498 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 -0.054 0.000 2.020 713 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 713 N C 1.575 177.060 175.510 -0.043 0.000 1.089 713 N CA 2.023 55.048 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 -1.833 106.940 108.800 -0.044 0.000 4.818 714 G HA2 0.028 3.988 3.960 -0.000 0.000 0.253 714 G HA3 0.028 3.988 3.960 -0.000 0.000 0.253 714 G C -1.030 173.845 174.900 -0.043 0.000 0.986 714 G CA -0.238 44.838 45.100 -0.039 0.000 0.785 714 G HN 0.420 nan 8.290 nan 0.000 0.325 715 D N 1.872 122.236 120.400 -0.060 0.000 2.371 715 D HA 0.310 4.950 4.640 -0.000 0.000 0.256 715 D C 1.524 177.783 176.300 -0.069 0.000 1.193 715 D CA 0.577 54.544 54.000 -0.054 0.000 0.881 715 D CB 1.356 42.120 40.800 -0.061 0.000 1.143 715 D HN 0.148 nan 8.370 nan 0.000 0.473 716 T N -0.532 114.023 114.554 0.001 0.000 3.132 716 T HA 0.164 4.514 4.350 -0.000 0.000 0.274 716 T C 0.784 175.556 174.700 0.121 0.000 1.011 716 T CA -0.383 61.783 62.100 0.110 0.000 0.899 716 T CB -0.235 68.780 68.868 0.245 0.000 1.089 716 T HN 0.251 nan 8.240 nan 0.000 0.543 717 S N 1.558 117.276 115.700 0.031 0.000 2.614 717 S HA 0.287 4.756 4.470 -0.000 0.000 0.265 717 S C 1.216 175.813 174.600 -0.005 0.000 1.303 717 S CA 0.123 58.327 58.200 0.007 0.000 1.000 717 S CB 0.939 64.128 63.200 -0.018 0.000 0.935 717 S HN 0.454 nan 8.310 nan 0.000 0.551 718 T N -1.277 113.260 114.554 -0.029 0.000 3.235 718 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 718 T C 1.163 175.814 174.700 -0.082 0.000 1.060 718 T CA 0.027 62.097 62.100 -0.050 0.000 0.949 718 T CB -0.662 68.166 68.868 -0.067 0.000 1.020 718 T HN 0.598 nan 8.240 nan 0.000 0.564 719 N N 2.839 121.495 118.700 -0.073 0.000 2.025 719 N HA -0.036 4.704 4.740 -0.000 0.000 0.194 719 N C 1.784 177.241 175.510 -0.089 0.000 1.044 719 N CA 1.869 54.869 53.050 -0.084 0.000 0.851 719 N CB -0.894 37.553 38.487 -0.067 0.000 1.036 719 N HN 0.542 nan 8.380 nan 0.000 0.422 720 G N -0.484 108.269 108.800 -0.079 0.000 3.440 720 G HA2 0.267 4.227 3.960 -0.000 0.000 0.263 720 G HA3 0.267 4.227 3.960 -0.000 0.000 0.263 720 G C -0.005 174.845 174.900 -0.084 0.000 1.236 720 G CA -0.357 44.696 45.100 -0.079 0.000 0.927 720 G HN 0.251 nan 8.290 nan 0.000 0.530 721 I N 0.446 120.962 120.570 -0.090 0.000 2.353 721 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 721 I C 0.317 176.380 176.117 -0.090 0.000 0.992 721 I CA -0.643 60.604 61.300 -0.088 0.000 1.268 721 I CB 1.716 39.667 38.000 -0.082 0.000 1.387 721 I HN -0.132 nan 8.210 nan 0.000 0.478 722 K N 7.359 127.712 120.400 -0.078 0.000 2.351 722 K HA 0.111 4.431 4.320 -0.000 0.000 0.287 722 K C -0.283 176.289 176.600 -0.047 0.000 1.068 722 K CA -0.097 56.150 56.287 -0.066 0.000 0.998 722 K CB 0.287 32.745 32.500 -0.069 0.000 0.968 722 K HN 0.567 nan 8.250 nan 0.000 0.464 723 R N 3.558 124.041 120.500 -0.029 0.000 2.562 723 R HA 0.467 4.807 4.340 -0.000 0.000 0.298 723 R C -0.621 175.778 176.300 0.164 0.000 0.961 723 R CA -0.746 55.383 56.100 0.048 0.000 0.881 723 R CB 0.980 31.236 30.300 -0.073 0.000 1.159 723 R HN 0.307 nan 8.270 nan 0.000 0.450 724 I N 3.569 124.243 120.570 0.173 0.000 2.354 724 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 724 I C -0.182 175.995 176.117 0.100 0.000 0.989 724 I CA -1.374 60.002 61.300 0.126 0.000 1.188 724 I CB 1.603 39.635 38.000 0.053 0.000 1.342 724 I HN 0.465 nan 8.210 nan 0.000 0.457 725 L N 7.235 128.456 121.223 -0.004 0.000 2.455 725 L HA 0.104 4.443 4.340 -0.000 0.000 0.272 725 L C 0.263 177.020 176.870 -0.188 0.000 1.174 725 L CA 0.958 55.619 54.840 -0.298 0.000 0.869 725 L CB 0.527 42.419 42.059 -0.279 0.000 1.130 725 L HN 0.550 nan 8.230 nan 0.000 0.474 726 I N 5.301 125.738 120.570 -0.221 0.000 4.526 726 I HA 0.344 4.514 4.170 -0.000 0.000 0.330 726 I C -0.538 175.572 176.117 -0.012 0.000 1.323 726 I CA 0.158 61.365 61.300 -0.155 0.000 1.218 726 I CB 0.133 37.915 38.000 -0.363 0.000 1.233 726 I HN 0.520 nan 8.210 nan 0.000 0.430 727 F N -0.529 119.286 119.950 -0.225 0.000 2.688 727 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 727 F C -0.660 175.033 175.800 -0.177 0.000 1.117 727 F CA -0.500 57.407 58.000 -0.155 0.000 0.976 727 F CB 1.521 40.455 39.000 -0.111 0.000 1.291 727 F HN -0.380 nan 8.300 nan 0.000 0.439 728 S N 4.714 120.077 115.700 -0.562 0.000 2.891 728 S HA 0.292 4.762 4.470 -0.000 0.000 0.141 728 S C -2.005 172.344 174.600 -0.419 0.000 0.993 728 S CA -0.711 57.319 58.200 -0.284 0.000 1.051 728 S CB -0.143 62.934 63.200 -0.204 0.000 1.657 728 S HN 0.497 nan 8.310 nan 0.000 0.482 729 K N 2.624 122.763 120.400 -0.434 0.000 2.221 729 K HA 0.464 4.784 4.320 -0.000 0.000 0.258 729 K C 0.147 176.691 176.600 -0.094 0.000 0.944 729 K CA -0.738 55.372 56.287 -0.295 0.000 0.823 729 K CB 1.553 33.870 32.500 -0.305 0.000 1.113 729 K HN 0.495 nan 8.250 nan 0.000 0.431 730 K N 0.039 120.325 120.400 -0.189 0.000 2.229 730 K HA -0.017 4.303 4.320 -0.000 0.000 0.250 730 K C 1.631 178.155 176.600 -0.127 0.000 1.016 730 K CA 0.363 56.547 56.287 -0.172 0.000 0.866 730 K CB 0.223 32.519 32.500 -0.341 0.000 1.028 730 K HN 0.811 nan 8.250 nan 0.000 0.514 731 G N 0.529 109.321 108.800 -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 1.227 176.170 174.900 0.072 0.000 1.146 731 G CA 1.119 46.254 45.100 0.059 0.000 0.769 731 G HN 0.776 nan 8.290 nan 0.000 0.547 732 Y N -0.696 119.614 120.300 0.017 0.000 2.482 732 Y HA 0.457 5.007 4.550 -0.000 0.000 0.270 732 Y C 1.912 177.825 175.900 0.022 0.000 1.152 732 Y CA 0.222 58.330 58.100 0.014 0.000 1.292 732 Y CB 0.048 38.505 38.460 -0.004 0.000 1.070 732 Y HN 0.244 nan 8.280 nan 0.000 0.528 733 E N 1.056 121.000 120.200 -0.426 0.000 2.474 733 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 733 E C 0.606 177.157 176.600 -0.082 0.000 1.041 733 E CA -0.114 56.105 56.400 -0.302 0.000 0.874 733 E CB 0.348 29.787 29.700 -0.435 0.000 0.914 733 E HN 0.463 nan 8.360 nan 0.000 0.498 734 I N 0.000 120.569 120.570 -0.002 0.000 2.984 734 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 734 I CA 0.000 61.361 61.300 0.102 0.000 1.566 734 I CB 0.000 38.078 38.000 0.130 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494