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 2xyn_1_C DATA FIRST_RESID 281 DATA SEQUENCE WEMERTDITM KHKLGGGQYG EVYVGVWKKY SLTVAVKTLK XXTMEVEEFL DATA SEQUENCE KEAAVMKEIK HPNLVQLLGV CTLEPPFYIV TEYMPYGNLL DYLRECNREE DATA SEQUENCE VTAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN HVVKVADFGL DATA SEQUENCE SRLMTGDTYT AHAGAKFPIK WTAPESLAYN TFSIKSDVWA FGVLLWEIAT DATA SEQUENCE YGMSPYPGID LSQVYDLLEK GYRMEQPEGC PPKVYELMRA CWKWSPADRP DATA SEQUENCE SFAETHQAFE TMFH 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 281 W HA 0.000 nan 4.660 nan 0.000 0.303 281 W C 0.000 176.563 176.519 0.073 0.000 1.175 281 W CA 0.000 57.388 57.345 0.071 0.000 1.226 281 W CB 0.000 29.492 29.460 0.053 0.000 1.126 282 E N 1.870 122.227 120.200 0.263 0.000 2.344 282 E HA 0.600 4.950 4.350 0.000 0.000 0.270 282 E C -0.158 176.511 176.600 0.115 0.000 1.021 282 E CA 1.028 57.520 56.400 0.154 0.000 0.887 282 E CB 0.188 29.947 29.700 0.098 0.000 0.997 282 E HN 0.313 nan 8.360 nan 0.000 0.429 283 M N 0.570 120.213 119.600 0.071 0.000 2.658 283 M HA 0.700 5.181 4.480 0.000 0.000 0.295 283 M C -0.085 176.179 176.300 -0.060 0.000 1.248 283 M CA -0.773 54.544 55.300 0.030 0.000 0.843 283 M CB 1.332 33.949 32.600 0.028 0.000 1.749 283 M HN 0.510 nan 8.290 nan 0.000 0.464 284 E N 0.960 121.119 120.200 -0.068 0.000 2.338 284 E HA 0.536 4.886 4.350 0.000 0.000 0.272 284 E C 1.590 178.090 176.600 -0.167 0.000 1.029 284 E CA 0.451 56.790 56.400 -0.102 0.000 0.872 284 E CB 1.319 30.983 29.700 -0.060 0.000 1.015 284 E HN 1.135 nan 8.360 nan 0.000 0.417 285 R N 1.133 121.514 120.500 -0.199 0.000 2.152 285 R HA -0.157 4.183 4.340 0.000 0.000 0.232 285 R C 2.465 178.690 176.300 -0.125 0.000 1.117 285 R CA 2.217 58.181 56.100 -0.227 0.000 0.981 285 R CB -1.804 28.267 30.300 -0.381 0.000 0.870 285 R HN 0.746 nan 8.270 nan 0.000 0.451 286 T N -2.448 112.041 114.554 -0.110 0.000 2.881 286 T HA -0.173 4.177 4.350 0.000 0.000 0.270 286 T C 1.642 176.297 174.700 -0.075 0.000 1.068 286 T CA 1.380 63.436 62.100 -0.073 0.000 1.131 286 T CB -0.488 68.349 68.868 -0.052 0.000 0.871 286 T HN 0.513 nan 8.240 nan 0.000 0.479 287 D N 0.830 121.157 120.400 -0.123 0.000 2.144 287 D HA 0.200 4.840 4.640 0.000 0.000 0.200 287 D C 1.131 177.306 176.300 -0.208 0.000 0.978 287 D CA 1.053 54.967 54.000 -0.143 0.000 0.833 287 D CB -0.545 40.131 40.800 -0.206 0.000 0.961 287 D HN 0.851 nan 8.370 nan 0.000 0.470 288 I N 0.483 120.891 120.570 -0.270 0.000 2.365 288 I HA 0.709 4.879 4.170 0.000 0.000 0.291 288 I C 0.709 176.770 176.117 -0.093 0.000 1.004 288 I CA -0.433 60.742 61.300 -0.208 0.000 1.311 288 I CB -0.048 37.810 38.000 -0.237 0.000 1.401 288 I HN 0.231 nan 8.210 nan 0.000 0.491 289 T N 6.285 120.799 114.554 -0.067 0.000 2.733 289 T HA 0.622 4.972 4.350 0.000 0.000 0.294 289 T C 0.146 174.791 174.700 -0.091 0.000 0.956 289 T CA -0.631 61.433 62.100 -0.060 0.000 0.987 289 T CB 0.075 68.923 68.868 -0.034 0.000 0.920 289 T HN 0.697 nan 8.240 nan 0.000 0.470 290 M N 3.853 123.383 119.600 -0.117 0.000 2.156 290 M HA 0.171 4.652 4.480 0.000 0.000 0.345 290 M C 0.701 176.930 176.300 -0.118 0.000 1.398 290 M CA -0.366 54.829 55.300 -0.174 0.000 1.148 290 M CB 0.678 33.097 32.600 -0.302 0.000 1.663 290 M HN 0.567 nan 8.290 nan 0.000 0.464 291 K N 2.088 122.426 120.400 -0.103 0.000 3.730 291 K HA 0.271 4.591 4.320 0.000 0.000 0.166 291 K C 0.673 177.307 176.600 0.056 0.000 1.148 291 K CA 0.124 56.375 56.287 -0.060 0.000 1.638 291 K CB -0.165 32.249 32.500 -0.143 0.000 2.264 291 K HN 0.824 nan 8.250 nan 0.000 0.518 292 H N 0.669 119.802 119.070 0.104 0.000 2.508 292 H HA 0.488 5.044 4.556 0.000 0.000 0.344 292 H C -0.343 175.056 175.328 0.118 0.000 1.192 292 H CA -0.734 55.389 56.048 0.124 0.000 1.290 292 H CB 0.913 30.703 29.762 0.045 0.000 1.571 292 H HN 0.181 nan 8.280 nan 0.000 0.555 293 K N 1.357 121.833 120.400 0.127 0.000 2.295 293 K HA 0.248 4.568 4.320 0.000 0.000 0.270 293 K C -0.548 176.045 176.600 -0.012 0.000 1.011 293 K CA -0.370 55.755 56.287 -0.269 0.000 0.953 293 K CB 0.631 32.922 32.500 -0.348 0.000 0.956 293 K HN 0.468 nan 8.250 nan 0.000 0.477 294 L N 1.334 122.507 121.223 -0.083 0.000 2.334 294 L HA 0.337 4.677 4.340 0.000 0.000 0.270 294 L C 1.166 178.050 176.870 0.023 0.000 1.018 294 L CA 0.100 54.962 54.840 0.037 0.000 0.811 294 L CB 1.732 43.826 42.059 0.058 0.000 1.271 294 L HN 1.050 nan 8.230 nan 0.000 0.443 295 G N 0.732 109.585 108.800 0.088 0.000 2.189 295 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 295 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 295 G C 0.957 175.925 174.900 0.114 0.000 0.975 295 G CA 0.584 45.798 45.100 0.190 0.000 0.644 295 G HN 1.415 nan 8.290 nan 0.000 0.537 296 G N -0.877 107.949 108.800 0.043 0.000 2.309 296 G HA2 0.202 4.162 3.960 0.000 0.000 0.286 296 G HA3 0.202 4.162 3.960 0.000 0.000 0.286 296 G C 1.874 176.772 174.900 -0.004 0.000 1.002 296 G CA 1.195 46.302 45.100 0.012 0.000 0.786 296 G HN 2.638 nan 8.290 nan 0.000 0.511 297 G N -1.625 107.168 108.800 -0.011 0.000 2.376 297 G HA2 -0.302 3.658 3.960 0.000 0.000 0.208 297 G HA3 -0.302 3.658 3.960 0.000 0.000 0.208 297 G C 0.987 175.863 174.900 -0.041 0.000 1.032 297 G CA 0.996 46.081 45.100 -0.025 0.000 0.641 297 G HN 0.816 nan 8.290 nan 0.000 0.503 298 Q N -0.800 118.960 119.800 -0.067 0.000 2.248 298 Q HA -0.065 4.275 4.340 0.000 0.000 0.208 298 Q C 1.510 177.266 176.000 -0.407 0.000 0.984 298 Q CA 1.709 57.366 55.803 -0.243 0.000 0.875 298 Q CB -0.125 28.410 28.738 -0.338 0.000 0.910 298 Q HN 0.750 nan 8.270 nan 0.000 0.433 299 Y N -1.503 118.776 120.300 -0.035 0.000 2.531 299 Y HA 0.305 4.855 4.550 0.001 0.000 0.249 299 Y C 0.889 176.767 175.900 -0.037 0.000 1.168 299 Y CA 0.311 58.388 58.100 -0.038 0.000 1.226 299 Y CB 1.284 39.721 38.460 -0.037 0.000 1.177 299 Y HN 0.136 nan 8.280 nan 0.000 0.527 300 G N 0.226 109.058 108.800 0.053 0.000 2.396 300 G HA2 -0.160 3.800 3.960 0.000 0.000 0.254 300 G HA3 -0.160 3.800 3.960 0.000 0.000 0.254 300 G C -0.970 173.936 174.900 0.010 0.000 1.248 300 G CA -1.031 44.088 45.100 0.031 0.000 1.033 300 G HN -0.067 nan 8.290 nan 0.000 0.502 301 E N 0.797 121.009 120.200 0.020 0.000 1.892 301 E HA 0.441 4.792 4.350 0.000 0.000 0.271 301 E C 0.303 176.903 176.600 0.000 0.000 1.146 301 E CA -0.030 56.375 56.400 0.008 0.000 1.096 301 E CB 0.752 30.522 29.700 0.116 0.000 1.155 301 E HN 0.565 nan 8.360 nan 0.000 0.458 302 V N 2.468 122.314 119.914 -0.113 0.000 2.612 302 V HA 0.429 4.550 4.120 0.000 0.000 0.301 302 V C -0.409 175.516 176.094 -0.282 0.000 1.046 302 V CA -0.703 61.550 62.300 -0.079 0.000 0.946 302 V CB 0.851 32.662 31.823 -0.021 0.000 1.003 302 V HN 0.376 nan 8.190 nan 0.000 0.459 303 Y N 0.491 120.753 120.300 -0.065 0.000 2.609 303 Y HA 0.694 5.244 4.550 0.000 0.000 0.342 303 Y C 0.299 176.111 175.900 -0.147 0.000 1.058 303 Y CA -0.841 57.197 58.100 -0.102 0.000 1.055 303 Y CB 2.082 40.449 38.460 -0.154 0.000 1.292 303 Y HN 0.559 nan 8.280 nan 0.000 0.476 304 V N 1.632 121.500 119.914 -0.077 0.000 2.389 304 V HA 0.716 4.836 4.120 0.000 0.000 0.264 304 V C 0.352 176.298 176.094 -0.247 0.000 1.049 304 V CA 0.337 62.438 62.300 -0.332 0.000 0.932 304 V CB 0.057 31.351 31.823 -0.882 0.000 1.011 304 V HN 0.711 nan 8.190 nan 0.000 0.475 305 G N 2.674 111.352 108.800 -0.204 0.000 2.448 305 G HA2 0.833 4.793 3.960 0.000 0.000 0.324 305 G HA3 0.833 4.793 3.960 0.000 0.000 0.324 305 G C -0.802 174.032 174.900 -0.110 0.000 1.203 305 G CA 0.097 45.111 45.100 -0.144 0.000 0.954 305 G HN 1.887 nan 8.290 nan 0.000 0.480 306 V N 1.981 121.857 119.914 -0.064 0.000 2.376 306 V HA 0.528 4.648 4.120 0.000 0.000 0.287 306 V C -0.695 175.455 176.094 0.095 0.000 1.015 306 V CA -1.164 61.141 62.300 0.007 0.000 0.834 306 V CB 1.305 33.120 31.823 -0.013 0.000 1.001 306 V HN 0.744 nan 8.190 nan 0.000 0.428 307 W N 6.400 127.687 121.300 -0.022 0.000 2.581 307 W HA 0.410 5.071 4.660 0.001 0.000 0.359 307 W C 0.894 177.411 176.519 -0.004 0.000 1.167 307 W CA -0.161 57.184 57.345 -0.000 0.000 1.517 307 W CB 0.643 30.112 29.460 0.014 0.000 1.519 307 W HN 0.866 nan 8.180 nan 0.000 0.431 308 K N 4.043 124.629 120.400 0.310 0.000 2.063 308 K HA -0.249 4.072 4.320 0.000 0.000 0.208 308 K C 2.200 178.918 176.600 0.197 0.000 1.048 308 K CA 2.576 58.977 56.287 0.189 0.000 0.928 308 K CB -0.881 31.688 32.500 0.114 0.000 0.713 308 K HN 0.463 nan 8.250 nan 0.000 0.442 309 K N -0.979 119.610 120.400 0.315 0.000 2.026 309 K HA -0.041 4.280 4.320 0.000 0.000 0.208 309 K C 2.563 179.170 176.600 0.011 0.000 1.048 309 K CA 2.260 58.651 56.287 0.174 0.000 0.929 309 K CB -1.646 31.009 32.500 0.258 0.000 0.713 309 K HN 1.192 nan 8.250 nan 0.000 0.439 310 Y N -0.169 120.049 120.300 -0.137 0.000 2.461 310 Y HA 0.466 5.016 4.550 0.000 0.000 0.277 310 Y C 1.654 177.488 175.900 -0.110 0.000 1.182 310 Y CA 0.572 58.522 58.100 -0.251 0.000 1.276 310 Y CB -0.892 37.215 38.460 -0.589 0.000 1.087 310 Y HN 0.515 nan 8.280 nan 0.000 0.519 311 S N -1.181 114.518 115.700 -0.002 0.000 3.521 311 S HA -0.112 4.358 4.470 0.000 0.000 0.362 311 S C -0.032 174.581 174.600 0.022 0.000 1.044 311 S CA 0.677 58.892 58.200 0.026 0.000 1.091 311 S CB -2.668 60.535 63.200 0.006 0.000 0.908 311 S HN 1.837 nan 8.310 nan 0.000 0.473 312 L N 0.013 121.267 121.223 0.051 0.000 2.322 312 L HA 0.856 5.196 4.340 0.000 0.000 0.281 312 L C 0.576 177.508 176.870 0.105 0.000 1.014 312 L CA -0.596 54.278 54.840 0.057 0.000 0.815 312 L CB 1.047 43.117 42.059 0.018 0.000 1.247 312 L HN 0.244 nan 8.230 nan 0.000 0.421 313 T N 2.541 117.128 114.554 0.055 0.000 2.907 313 T HA 0.732 5.082 4.350 0.000 0.000 0.298 313 T C 0.305 175.043 174.700 0.064 0.000 1.017 313 T CA 0.847 62.942 62.100 -0.010 0.000 1.118 313 T CB 0.994 69.793 68.868 -0.115 0.000 0.948 313 T HN 1.794 nan 8.240 nan 0.000 0.531 314 V N 0.554 120.479 119.914 0.019 0.000 3.147 314 V HA 0.891 5.011 4.120 0.000 0.000 0.306 314 V C -0.544 175.598 176.094 0.080 0.000 1.209 314 V CA -1.591 60.784 62.300 0.125 0.000 1.023 314 V CB 1.840 33.768 31.823 0.175 0.000 1.059 314 V HN 1.076 nan 8.190 nan 0.000 0.435 315 A N 1.747 124.671 122.820 0.173 0.000 2.301 315 A HA 0.835 5.156 4.320 0.000 0.000 0.312 315 A C -0.663 176.951 177.584 0.050 0.000 1.182 315 A CA -0.544 51.573 52.037 0.133 0.000 0.826 315 A CB 1.169 20.271 19.000 0.171 0.000 1.134 315 A HN 1.807 nan 8.150 nan 0.000 0.501 316 V N 3.049 122.962 119.914 -0.002 0.000 2.409 316 V HA 0.326 4.446 4.120 0.000 0.000 0.290 316 V C 0.050 176.114 176.094 -0.051 0.000 1.017 316 V CA -0.718 61.530 62.300 -0.087 0.000 0.841 316 V CB 1.179 32.837 31.823 -0.276 0.000 1.003 316 V HN 0.920 nan 8.190 nan 0.000 0.426 317 K N 2.470 122.858 120.400 -0.020 0.000 2.258 317 K HA 0.579 4.899 4.320 0.000 0.000 0.284 317 K C -0.212 176.400 176.600 0.020 0.000 1.051 317 K CA -0.010 56.288 56.287 0.018 0.000 0.923 317 K CB 1.298 33.820 32.500 0.036 0.000 1.046 317 K HN 0.783 nan 8.250 nan 0.000 0.474 318 T N 1.608 116.198 114.554 0.059 0.000 2.916 318 T HA 0.672 5.022 4.350 0.000 0.000 0.292 318 T C -1.414 173.353 174.700 0.111 0.000 1.064 318 T CA -0.664 61.500 62.100 0.107 0.000 1.011 318 T CB 1.114 70.039 68.868 0.096 0.000 1.152 318 T HN 0.399 nan 8.240 nan 0.000 0.510 319 L N 2.570 123.862 121.223 0.116 0.000 2.366 319 L HA 0.960 5.300 4.340 0.000 0.000 0.266 319 L C 0.807 177.723 176.870 0.077 0.000 1.010 319 L CA -0.546 54.343 54.840 0.082 0.000 0.879 319 L CB -0.802 41.295 42.059 0.063 0.000 1.228 319 L HN 1.307 nan 8.230 nan 0.000 0.439 324 M N 0.765 120.371 119.600 0.010 0.000 2.911 324 M HA 0.783 5.263 4.480 0.000 0.000 0.381 324 M C 0.374 176.678 176.300 0.007 0.000 1.287 324 M CA 1.039 56.344 55.300 0.007 0.000 0.858 324 M CB -0.853 31.751 32.600 0.006 0.000 1.385 324 M HN 1.677 nan 8.290 nan 0.000 0.504 325 E N -0.300 119.905 120.200 0.009 0.000 2.789 325 E HA 0.668 5.019 4.350 0.000 0.000 0.208 325 E C 1.273 177.877 176.600 0.008 0.000 0.988 325 E CA 0.953 57.357 56.400 0.008 0.000 1.092 325 E CB -0.824 28.882 29.700 0.009 0.000 1.066 325 E HN 1.472 nan 8.360 nan 0.000 0.465 326 V N 0.274 120.193 119.914 0.008 0.000 2.343 326 V HA -0.061 4.060 4.120 0.000 0.000 0.247 326 V C 2.498 178.594 176.094 0.004 0.000 1.051 326 V CA 3.379 65.683 62.300 0.008 0.000 1.036 326 V CB -1.156 30.671 31.823 0.006 0.000 0.654 326 V HN 0.613 nan 8.190 nan 0.000 0.451 327 E N 0.373 120.574 120.200 0.001 0.000 2.065 327 E HA -0.323 4.027 4.350 0.000 0.000 0.201 327 E C 2.055 178.651 176.600 -0.006 0.000 1.016 327 E CA 2.195 58.593 56.400 -0.002 0.000 0.818 327 E CB -1.148 28.551 29.700 -0.001 0.000 0.749 327 E HN 0.826 nan 8.360 nan 0.000 0.453 328 E N -0.887 119.310 120.200 -0.004 0.000 2.077 328 E HA -0.109 4.242 4.350 0.000 0.000 0.193 328 E C 2.023 178.617 176.600 -0.009 0.000 0.989 328 E CA 1.044 57.438 56.400 -0.009 0.000 0.800 328 E CB -1.331 28.365 29.700 -0.007 0.000 0.746 328 E HN 0.731 nan 8.360 nan 0.000 0.452 329 F N 0.652 120.602 119.950 0.000 0.000 2.186 329 F HA -0.064 4.463 4.527 0.000 0.000 0.299 329 F C 2.698 178.497 175.800 -0.002 0.000 1.090 329 F CA 1.164 59.167 58.000 0.006 0.000 1.307 329 F CB -0.858 38.154 39.000 0.019 0.000 1.019 329 F HN 0.431 nan 8.300 nan 0.000 0.489 330 L N 0.747 121.966 121.223 -0.006 0.000 2.017 330 L HA 0.013 4.353 4.340 0.000 0.000 0.208 330 L C 2.546 179.398 176.870 -0.030 0.000 1.073 330 L CA 2.953 57.784 54.840 -0.015 0.000 0.745 330 L CB -2.325 39.727 42.059 -0.012 0.000 0.894 330 L HN 0.491 nan 8.230 nan 0.000 0.432 331 K N 0.031 120.412 120.400 -0.030 0.000 2.032 331 K HA -0.167 4.154 4.320 0.000 0.000 0.209 331 K C 2.371 178.939 176.600 -0.052 0.000 1.048 331 K CA 3.147 59.408 56.287 -0.044 0.000 0.927 331 K CB -1.711 30.762 32.500 -0.044 0.000 0.712 331 K HN 1.018 nan 8.250 nan 0.000 0.441 332 E N 0.462 120.641 120.200 -0.036 0.000 2.058 332 E HA 0.077 4.427 4.350 0.000 0.000 0.194 332 E C 2.537 179.119 176.600 -0.030 0.000 0.997 332 E CA 2.027 58.416 56.400 -0.019 0.000 0.801 332 E CB -1.107 28.597 29.700 0.007 0.000 0.746 332 E HN 0.934 nan 8.360 nan 0.000 0.450 333 A N 0.894 123.691 122.820 -0.040 0.000 1.908 333 A HA 0.197 4.518 4.320 0.000 0.000 0.218 333 A C 2.835 180.334 177.584 -0.141 0.000 1.181 333 A CA 2.676 54.669 52.037 -0.074 0.000 0.627 333 A CB -0.791 18.177 19.000 -0.052 0.000 0.818 333 A HN 1.037 nan 8.150 nan 0.000 0.445 334 A N -0.097 122.653 122.820 -0.116 0.000 1.858 334 A HA 0.125 4.446 4.320 0.000 0.000 0.216 334 A C 2.452 179.938 177.584 -0.164 0.000 1.190 334 A CA 2.515 54.470 52.037 -0.136 0.000 0.617 334 A CB -1.410 17.537 19.000 -0.089 0.000 0.827 334 A HN 1.201 nan 8.150 nan 0.000 0.443 335 V N -1.041 118.790 119.914 -0.138 0.000 2.324 335 V HA -0.202 3.919 4.120 0.000 0.000 0.250 335 V C 3.035 178.986 176.094 -0.239 0.000 1.060 335 V CA 4.630 66.831 62.300 -0.164 0.000 1.042 335 V CB -1.371 30.370 31.823 -0.136 0.000 0.650 335 V HN 0.743 nan 8.190 nan 0.000 0.450 336 M N -0.038 119.417 119.600 -0.242 0.000 2.557 336 M HA 0.244 4.724 4.480 0.000 0.000 0.259 336 M C 2.362 178.436 176.300 -0.377 0.000 1.086 336 M CA 2.517 57.638 55.300 -0.299 0.000 1.096 336 M CB -2.145 30.357 32.600 -0.164 0.000 1.424 336 M HN 0.856 nan 8.290 nan 0.000 0.488 337 K N 0.465 120.609 120.400 -0.427 0.000 2.366 337 K HA 0.014 4.334 4.320 0.000 0.000 0.198 337 K C 1.653 178.142 176.600 -0.185 0.000 1.044 337 K CA 1.418 57.366 56.287 -0.565 0.000 0.973 337 K CB -0.347 31.829 32.500 -0.540 0.000 0.767 337 K HN 0.804 nan 8.250 nan 0.000 0.475 338 E N -0.974 119.145 120.200 -0.135 0.000 2.307 338 E HA 0.187 4.537 4.350 0.000 0.000 0.195 338 E C 1.016 177.620 176.600 0.006 0.000 0.975 338 E CA 0.753 57.131 56.400 -0.037 0.000 0.878 338 E CB -0.397 29.265 29.700 -0.063 0.000 0.845 338 E HN 0.620 nan 8.360 nan 0.000 0.488 339 I N 1.222 121.757 120.570 -0.058 0.000 2.532 339 I HA 0.577 4.748 4.170 0.000 0.000 0.292 339 I C 0.103 176.254 176.117 0.057 0.000 1.014 339 I CA -0.564 60.751 61.300 0.025 0.000 1.340 339 I CB 0.440 38.323 38.000 -0.196 0.000 1.422 339 I HN -0.053 nan 8.210 nan 0.000 0.528 340 K N 4.121 124.581 120.400 0.101 0.000 2.592 340 K HA 0.498 4.819 4.320 0.000 0.000 0.265 340 K C -1.591 174.838 176.600 -0.284 0.000 1.006 340 K CA -0.573 55.702 56.287 -0.021 0.000 0.907 340 K CB 0.734 33.279 32.500 0.076 0.000 1.309 340 K HN 1.135 nan 8.250 nan 0.000 0.452 341 H N 4.168 123.009 119.070 -0.382 0.000 3.094 341 H HA 0.213 4.769 4.556 0.000 0.000 0.346 341 H C -2.511 172.695 175.328 -0.204 0.000 1.238 341 H CA -1.364 54.408 56.048 -0.460 0.000 1.209 341 H CB 2.390 31.668 29.762 -0.806 0.000 1.911 341 H HN 0.314 nan 8.280 nan 0.000 0.540 342 P HA -0.121 nan 4.420 nan 0.000 0.216 342 P C 0.474 177.720 177.300 -0.089 0.000 1.150 342 P CA 1.184 64.112 63.100 -0.288 0.000 0.837 342 P CB 0.211 31.711 31.700 -0.334 0.000 0.786 343 N N -0.604 118.146 118.700 0.083 0.000 2.378 343 N HA 0.248 4.988 4.740 0.000 0.000 0.243 343 N C 0.015 175.642 175.510 0.195 0.000 1.137 343 N CA -0.030 53.123 53.050 0.173 0.000 0.862 343 N CB -0.335 38.265 38.487 0.189 0.000 1.116 343 N HN 0.104 nan 8.380 nan 0.000 0.499 344 L N -0.204 121.126 121.223 0.180 0.000 2.401 344 L HA 0.572 4.913 4.340 0.000 0.000 0.266 344 L C -0.054 176.931 176.870 0.192 0.000 0.991 344 L CA -1.098 53.876 54.840 0.223 0.000 0.818 344 L CB 2.070 44.271 42.059 0.237 0.000 1.321 344 L HN -0.019 nan 8.230 nan 0.000 0.413 345 V N 2.026 122.082 119.914 0.237 0.000 2.493 345 V HA -0.027 4.093 4.120 0.000 0.000 0.292 345 V C 0.297 176.508 176.094 0.194 0.000 1.016 345 V CA 0.070 62.469 62.300 0.165 0.000 1.097 345 V CB 0.751 32.642 31.823 0.113 0.000 0.947 345 V HN 0.705 nan 8.190 nan 0.000 0.479 346 Q N 4.048 123.925 119.800 0.130 0.000 2.261 346 Q HA 0.574 4.914 4.340 0.000 0.000 0.252 346 Q C -0.409 175.680 176.000 0.147 0.000 0.915 346 Q CA -0.153 55.726 55.803 0.126 0.000 0.915 346 Q CB 1.400 30.202 28.738 0.106 0.000 1.204 346 Q HN 0.800 nan 8.270 nan 0.000 0.421 347 L N 2.951 124.255 121.223 0.137 0.000 2.360 347 L HA 0.689 5.029 4.340 0.000 0.000 0.276 347 L C 0.811 177.878 176.870 0.329 0.000 1.121 347 L CA 0.610 55.536 54.840 0.144 0.000 0.845 347 L CB -0.464 41.551 42.059 -0.073 0.000 1.143 347 L HN 0.955 nan 8.230 nan 0.000 0.452 348 L N 2.051 123.481 121.223 0.344 0.000 2.693 348 L HA 0.823 5.163 4.340 0.000 0.000 0.235 348 L C 0.976 178.181 176.870 0.559 0.000 1.127 348 L CA 0.728 55.826 54.840 0.429 0.000 0.914 348 L CB -0.636 41.647 42.059 0.374 0.000 1.193 348 L HN 2.195 nan 8.230 nan 0.000 0.502 349 G N -2.877 106.225 108.800 0.503 0.000 2.347 349 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 349 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 349 G C -1.352 173.703 174.900 0.258 0.000 1.481 349 G CA 0.283 45.655 45.100 0.454 0.000 0.914 349 G HN 1.663 nan 8.290 nan 0.000 0.638 350 V N -1.591 118.453 119.914 0.217 0.000 3.049 350 V HA 0.705 4.825 4.120 0.000 0.000 0.309 350 V C -0.080 176.068 176.094 0.090 0.000 1.148 350 V CA -0.802 61.577 62.300 0.131 0.000 0.990 350 V CB 2.249 34.123 31.823 0.085 0.000 1.039 350 V HN 1.477 nan 8.190 nan 0.000 0.430 351 C N 3.149 122.485 119.300 0.060 0.000 2.521 351 C HA 0.618 5.078 4.460 0.000 0.000 0.291 351 C C 0.801 175.768 174.990 -0.039 0.000 1.074 351 C CA 0.119 59.110 59.018 -0.045 0.000 1.495 351 C CB -0.205 27.395 27.740 -0.234 0.000 1.862 351 C HN 0.977 nan 8.230 nan 0.000 0.418 352 T N -3.214 111.331 114.554 -0.016 0.000 3.487 352 T HA 0.314 4.664 4.350 0.000 0.000 0.287 352 T C 0.737 175.430 174.700 -0.013 0.000 1.004 352 T CA 0.298 62.392 62.100 -0.009 0.000 0.977 352 T CB -0.188 68.685 68.868 0.008 0.000 1.180 352 T HN 0.471 nan 8.240 nan 0.000 0.490 353 L N -0.225 120.981 121.223 -0.028 0.000 2.515 353 L HA 0.753 5.094 4.340 0.000 0.000 0.223 353 L C 0.916 177.765 176.870 -0.034 0.000 1.079 353 L CA 0.851 55.676 54.840 -0.025 0.000 0.857 353 L CB -0.485 41.560 42.059 -0.023 0.000 1.050 353 L HN 0.743 nan 8.230 nan 0.000 0.476 354 E N -1.971 118.197 120.200 -0.054 0.000 2.423 354 E HA 0.650 5.000 4.350 0.000 0.000 0.280 354 E C -3.474 173.084 176.600 -0.069 0.000 1.030 354 E CA -0.968 55.399 56.400 -0.055 0.000 0.812 354 E CB 0.506 30.170 29.700 -0.060 0.000 1.313 354 E HN 0.295 nan 8.360 nan 0.000 0.456 355 P HA 0.501 nan 4.420 nan 0.000 0.281 355 P C -2.185 175.073 177.300 -0.070 0.000 1.249 355 P CA -1.278 61.796 63.100 -0.044 0.000 0.810 355 P CB -0.336 31.354 31.700 -0.016 0.000 1.008 356 P HA 0.191 nan 4.420 nan 0.000 0.276 356 P C -0.364 176.936 177.300 0.000 0.000 1.230 356 P CA -0.056 63.053 63.100 0.015 0.000 0.776 356 P CB 0.152 31.918 31.700 0.110 0.000 0.888 357 F N 2.791 122.780 119.950 0.065 0.000 2.504 357 F HA 0.307 4.834 4.527 0.000 0.000 0.369 357 F C -0.340 175.622 175.800 0.269 0.000 1.082 357 F CA -0.547 57.503 58.000 0.084 0.000 1.216 357 F CB -0.408 38.627 39.000 0.058 0.000 1.108 357 F HN 0.290 nan 8.300 nan 0.000 0.554 358 Y N 2.488 122.781 120.300 -0.012 0.000 2.387 358 Y HA 0.650 5.200 4.550 0.000 0.000 0.336 358 Y C 0.043 175.943 175.900 0.001 0.000 1.067 358 Y CA -2.026 56.069 58.100 -0.010 0.000 1.114 358 Y CB 1.690 40.126 38.460 -0.039 0.000 1.208 358 Y HN 0.563 nan 8.280 nan 0.000 0.458 359 I N 3.443 124.096 120.570 0.138 0.000 2.382 359 I HA 0.385 4.555 4.170 0.000 0.000 0.286 359 I C -0.428 175.731 176.117 0.069 0.000 1.002 359 I CA -1.155 60.198 61.300 0.087 0.000 1.135 359 I CB 1.104 39.139 38.000 0.057 0.000 1.288 359 I HN 0.374 nan 8.210 nan 0.000 0.448 360 V N 5.435 125.407 119.914 0.098 0.000 2.347 360 V HA 0.590 4.711 4.120 0.000 0.000 0.280 360 V C 0.577 176.763 176.094 0.153 0.000 1.021 360 V CA -0.258 62.105 62.300 0.105 0.000 0.847 360 V CB 1.651 33.541 31.823 0.112 0.000 0.990 360 V HN 1.040 nan 8.190 nan 0.000 0.444 361 T N 1.142 115.778 114.554 0.137 0.000 2.927 361 T HA 0.649 5.000 4.350 0.000 0.000 0.286 361 T C -0.257 174.543 174.700 0.167 0.000 1.040 361 T CA -0.919 61.269 62.100 0.147 0.000 1.010 361 T CB 1.750 70.683 68.868 0.110 0.000 1.177 361 T HN 0.769 nan 8.240 nan 0.000 0.546 362 E N 0.316 120.606 120.200 0.150 0.000 2.373 362 E HA 0.177 4.527 4.350 0.000 0.000 0.267 362 E C -1.253 175.438 176.600 0.151 0.000 1.032 362 E CA -0.849 55.639 56.400 0.146 0.000 0.889 362 E CB 0.302 30.065 29.700 0.105 0.000 0.984 362 E HN 0.624 nan 8.360 nan 0.000 0.425 363 Y N 4.126 124.448 120.300 0.037 0.000 2.336 363 Y HA 0.191 4.742 4.550 0.000 0.000 0.335 363 Y C -0.594 175.311 175.900 0.008 0.000 1.046 363 Y CA -0.925 57.183 58.100 0.013 0.000 1.198 363 Y CB 0.873 39.338 38.460 0.009 0.000 1.182 363 Y HN 0.494 nan 8.280 nan 0.000 0.502 364 M N 9.812 129.092 119.600 -0.534 0.000 2.055 364 M HA 0.234 4.714 4.480 0.000 0.000 0.347 364 M C -1.854 173.989 176.300 -0.760 0.000 1.123 364 M CA -2.356 52.681 55.300 -0.439 0.000 1.035 364 M CB 1.101 33.550 32.600 -0.250 0.000 1.484 364 M HN 0.493 nan 8.290 nan 0.000 0.428 365 P HA -0.116 nan 4.420 nan 0.000 0.223 365 P C 0.633 177.666 177.300 -0.445 0.000 1.151 365 P CA 1.499 64.272 63.100 -0.545 0.000 0.787 365 P CB 0.051 31.569 31.700 -0.304 0.000 0.788 366 Y N -0.475 119.727 120.300 -0.163 0.000 2.462 366 Y HA 0.348 4.898 4.550 0.000 0.000 0.261 366 Y C 1.871 177.755 175.900 -0.026 0.000 1.146 366 Y CA 0.667 58.748 58.100 -0.033 0.000 1.283 366 Y CB -0.229 38.222 38.460 -0.015 0.000 1.090 366 Y HN 0.058 nan 8.280 nan 0.000 0.526 367 G N 1.262 110.043 108.800 -0.033 0.000 2.584 367 G HA2 -0.319 3.641 3.960 0.000 0.000 0.229 367 G HA3 -0.319 3.641 3.960 0.000 0.000 0.229 367 G C -0.465 174.407 174.900 -0.046 0.000 1.320 367 G CA -0.469 44.596 45.100 -0.058 0.000 0.891 367 G HN 0.602 nan 8.290 nan 0.000 0.573 368 N N -0.244 118.434 118.700 -0.037 0.000 2.508 368 N HA 0.407 5.147 4.740 0.000 0.000 0.264 368 N C 1.328 176.889 175.510 0.086 0.000 1.216 368 N CA 0.099 53.139 53.050 -0.017 0.000 0.943 368 N CB 1.126 39.629 38.487 0.026 0.000 1.113 368 N HN 0.953 nan 8.380 nan 0.000 0.447 369 L N 1.896 123.157 121.223 0.063 0.000 2.093 369 L HA 0.022 4.362 4.340 0.000 0.000 0.208 369 L C 1.736 178.714 176.870 0.180 0.000 1.085 369 L CA 1.270 56.175 54.840 0.109 0.000 0.755 369 L CB -0.993 41.092 42.059 0.043 0.000 0.904 369 L HN 0.834 nan 8.230 nan 0.000 0.435 370 L N -0.431 120.886 121.223 0.156 0.000 2.012 370 L HA -0.224 4.116 4.340 0.000 0.000 0.210 370 L C 2.071 179.044 176.870 0.171 0.000 1.073 370 L CA 2.044 56.985 54.840 0.169 0.000 0.748 370 L CB -0.942 41.219 42.059 0.170 0.000 0.891 370 L HN 0.328 nan 8.230 nan 0.000 0.431 371 D N -1.990 118.514 120.400 0.173 0.000 2.183 371 D HA -0.210 4.430 4.640 0.000 0.000 0.203 371 D C 1.961 178.356 176.300 0.159 0.000 0.969 371 D CA 1.193 55.284 54.000 0.152 0.000 0.842 371 D CB -0.157 40.730 40.800 0.146 0.000 0.957 371 D HN 0.459 nan 8.370 nan 0.000 0.484 372 Y N 1.785 122.140 120.300 0.092 0.000 2.097 372 Y HA -0.200 4.350 4.550 0.001 0.000 0.282 372 Y C 2.279 178.240 175.900 0.102 0.000 1.152 372 Y CA 1.426 59.583 58.100 0.096 0.000 1.136 372 Y CB -0.465 38.045 38.460 0.083 0.000 0.975 372 Y HN -0.132 nan 8.280 nan 0.000 0.498 373 L N -0.130 121.221 121.223 0.213 0.000 2.042 373 L HA -0.270 4.070 4.340 0.000 0.000 0.210 373 L C 2.577 179.514 176.870 0.111 0.000 1.076 373 L CA 1.769 56.708 54.840 0.166 0.000 0.749 373 L CB -0.529 41.632 42.059 0.170 0.000 0.893 373 L HN 0.152 nan 8.230 nan 0.000 0.432 374 R N -0.228 120.327 120.500 0.091 0.000 2.148 374 R HA -0.130 4.210 4.340 0.000 0.000 0.227 374 R C 2.227 178.528 176.300 0.003 0.000 1.103 374 R CA 1.435 57.573 56.100 0.063 0.000 0.983 374 R CB -0.235 30.111 30.300 0.077 0.000 0.874 374 R HN 0.502 nan 8.270 nan 0.000 0.451 375 E N 0.430 120.605 120.200 -0.041 0.000 2.473 375 E HA 0.040 4.390 4.350 0.000 0.000 0.204 375 E C 0.735 177.247 176.600 -0.147 0.000 0.994 375 E CA 0.356 56.713 56.400 -0.071 0.000 0.945 375 E CB -0.456 29.221 29.700 -0.038 0.000 0.990 375 E HN 0.484 nan 8.360 nan 0.000 0.493 376 C N 0.582 119.737 119.300 -0.241 0.000 2.705 376 C HA 0.587 5.048 4.460 0.000 0.000 0.382 376 C C 0.548 175.439 174.990 -0.165 0.000 1.322 376 C CA -0.876 57.956 59.018 -0.309 0.000 2.290 376 C CB 0.126 27.623 27.740 -0.405 0.000 2.650 376 C HN 0.438 nan 8.230 nan 0.000 0.695 377 N N 0.866 119.495 118.700 -0.119 0.000 2.430 377 N HA 0.245 4.985 4.740 0.000 0.000 0.265 377 N C 1.020 176.479 175.510 -0.086 0.000 1.100 377 N CA -0.171 52.826 53.050 -0.087 0.000 0.961 377 N CB 0.398 38.860 38.487 -0.042 0.000 1.075 377 N HN 0.684 nan 8.380 nan 0.000 0.478 378 R N 2.164 122.569 120.500 -0.159 0.000 2.280 378 R HA -0.061 4.279 4.340 0.000 0.000 0.207 378 R C 1.406 177.659 176.300 -0.079 0.000 1.043 378 R CA 1.188 57.169 56.100 -0.199 0.000 1.006 378 R CB -0.130 29.905 30.300 -0.442 0.000 0.885 378 R HN 0.769 nan 8.270 nan 0.000 0.467 379 E N 1.296 121.463 120.200 -0.056 0.000 2.216 379 E HA -0.125 4.226 4.350 0.000 0.000 0.192 379 E C 1.882 178.489 176.600 0.013 0.000 0.988 379 E CA 1.331 57.718 56.400 -0.021 0.000 0.834 379 E CB -0.440 29.247 29.700 -0.022 0.000 0.772 379 E HN 0.675 nan 8.360 nan 0.000 0.479 380 E N -0.426 119.791 120.200 0.030 0.000 2.057 380 E HA 0.479 4.830 4.350 0.000 0.000 0.190 380 E C 1.726 178.385 176.600 0.098 0.000 0.969 380 E CA 0.659 57.108 56.400 0.082 0.000 0.812 380 E CB -0.698 29.067 29.700 0.108 0.000 0.777 380 E HN 1.102 nan 8.360 nan 0.000 0.455 381 V N 2.156 122.124 119.914 0.090 0.000 2.287 381 V HA 0.654 4.774 4.120 0.000 0.000 0.246 381 V C 0.847 177.024 176.094 0.139 0.000 1.165 381 V CA 0.516 62.863 62.300 0.078 0.000 1.088 381 V CB -0.737 31.192 31.823 0.177 0.000 1.242 381 V HN 0.617 nan 8.190 nan 0.000 0.497 382 T N 2.174 116.763 114.554 0.058 0.000 2.849 382 T HA 0.666 5.017 4.350 0.000 0.000 0.276 382 T C 1.585 176.313 174.700 0.047 0.000 0.971 382 T CA 0.201 62.344 62.100 0.071 0.000 0.949 382 T CB 0.700 69.586 68.868 0.030 0.000 1.093 382 T HN 1.411 nan 8.240 nan 0.000 0.545 383 A N 0.078 122.921 122.820 0.038 0.000 1.917 383 A HA 0.190 4.510 4.320 0.000 0.000 0.219 383 A C 2.743 180.314 177.584 -0.022 0.000 1.182 383 A CA 3.069 55.104 52.037 -0.003 0.000 0.633 383 A CB -1.578 17.421 19.000 -0.002 0.000 0.819 383 A HN 1.546 nan 8.150 nan 0.000 0.448 384 V N -0.598 119.307 119.914 -0.014 0.000 2.287 384 V HA -0.205 3.915 4.120 0.000 0.000 0.248 384 V C 2.598 178.691 176.094 -0.001 0.000 1.053 384 V CA 2.907 65.198 62.300 -0.015 0.000 1.027 384 V CB -1.093 30.716 31.823 -0.025 0.000 0.646 384 V HN 0.278 nan 8.190 nan 0.000 0.447 385 V N -0.172 119.726 119.914 -0.026 0.000 2.407 385 V HA -0.272 3.848 4.120 0.000 0.000 0.248 385 V C 2.502 178.573 176.094 -0.038 0.000 1.055 385 V CA 1.945 64.217 62.300 -0.047 0.000 1.049 385 V CB -0.519 31.154 31.823 -0.252 0.000 0.662 385 V HN 0.690 nan 8.190 nan 0.000 0.455 386 L N -0.327 120.848 121.223 -0.080 0.000 2.079 386 L HA -0.210 4.130 4.340 0.000 0.000 0.210 386 L C 2.858 179.691 176.870 -0.062 0.000 1.081 386 L CA 1.829 56.599 54.840 -0.117 0.000 0.752 386 L CB -0.966 40.973 42.059 -0.200 0.000 0.896 386 L HN 0.465 nan 8.230 nan 0.000 0.433 387 L N -1.436 119.773 121.223 -0.023 0.000 2.056 387 L HA -0.253 4.088 4.340 0.000 0.000 0.207 387 L C 2.627 179.534 176.870 0.061 0.000 1.078 387 L CA 2.109 56.950 54.840 0.002 0.000 0.749 387 L CB -1.829 40.232 42.059 0.003 0.000 0.901 387 L HN 0.323 nan 8.230 nan 0.000 0.433 388 Y N -0.294 119.971 120.300 -0.059 0.000 2.242 388 Y HA -0.201 4.350 4.550 0.000 0.000 0.291 388 Y C 2.484 178.367 175.900 -0.029 0.000 1.137 388 Y CA 1.872 59.949 58.100 -0.038 0.000 1.181 388 Y CB -0.233 38.206 38.460 -0.034 0.000 0.989 388 Y HN 0.399 nan 8.280 nan 0.000 0.527 389 M N -0.718 118.816 119.600 -0.109 0.000 2.132 389 M HA -0.152 4.328 4.480 0.000 0.000 0.263 389 M C 2.475 178.702 176.300 -0.123 0.000 1.065 389 M CA 1.664 56.849 55.300 -0.192 0.000 1.122 389 M CB -0.572 31.950 32.600 -0.131 0.000 1.365 389 M HN 0.337 nan 8.290 nan 0.000 0.411 390 A N 0.358 123.138 122.820 -0.067 0.000 1.902 390 A HA -0.138 4.182 4.320 0.000 0.000 0.217 390 A C 2.392 179.967 177.584 -0.014 0.000 1.181 390 A CA 2.431 54.446 52.037 -0.037 0.000 0.623 390 A CB -1.642 17.337 19.000 -0.035 0.000 0.818 390 A HN 0.569 nan 8.150 nan 0.000 0.443 391 T N -0.849 113.698 114.554 -0.011 0.000 2.720 391 T HA -0.237 4.113 4.350 0.000 0.000 0.268 391 T C 2.016 176.767 174.700 0.085 0.000 1.037 391 T CA 1.852 63.964 62.100 0.020 0.000 1.144 391 T CB -0.408 68.479 68.868 0.031 0.000 0.864 391 T HN 0.569 nan 8.240 nan 0.000 0.444 392 Q N -0.128 119.660 119.800 -0.020 0.000 2.124 392 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 392 Q C 2.352 178.370 176.000 0.030 0.000 0.977 392 Q CA 1.126 56.917 55.803 -0.020 0.000 0.850 392 Q CB -0.234 28.380 28.738 -0.208 0.000 0.901 392 Q HN 0.716 nan 8.270 nan 0.000 0.429 393 I N 0.539 121.108 120.570 -0.002 0.000 2.202 393 I HA -0.252 3.918 4.170 0.000 0.000 0.242 393 I C 2.377 178.514 176.117 0.033 0.000 1.091 393 I CA 1.174 62.476 61.300 0.003 0.000 1.368 393 I CB -0.278 37.714 38.000 -0.013 0.000 1.058 393 I HN 0.175 nan 8.210 nan 0.000 0.410 394 S N 0.775 116.523 115.700 0.080 0.000 2.419 394 S HA -0.217 4.254 4.470 0.000 0.000 0.235 394 S C 2.288 176.944 174.600 0.094 0.000 1.019 394 S CA 1.404 59.677 58.200 0.122 0.000 0.982 394 S CB -1.067 62.244 63.200 0.184 0.000 0.789 394 S HN 0.564 nan 8.310 nan 0.000 0.490 395 S N 2.369 118.138 115.700 0.116 0.000 2.356 395 S HA 0.243 4.713 4.470 0.000 0.000 0.223 395 S C 2.216 176.634 174.600 -0.303 0.000 1.032 395 S CA 1.582 59.696 58.200 -0.143 0.000 1.005 395 S CB -1.076 62.206 63.200 0.137 0.000 0.867 395 S HN 0.769 nan 8.310 nan 0.000 0.449 396 A N 0.555 123.232 122.820 -0.239 0.000 1.902 396 A HA 0.181 4.502 4.320 0.000 0.000 0.217 396 A C 2.700 180.201 177.584 -0.137 0.000 1.181 396 A CA 3.284 55.107 52.037 -0.358 0.000 0.623 396 A CB -1.073 17.881 19.000 -0.076 0.000 0.818 396 A HN 1.077 nan 8.150 nan 0.000 0.443 397 M N -1.013 118.558 119.600 -0.049 0.000 2.254 397 M HA 0.163 4.644 4.480 0.000 0.000 0.265 397 M C 2.164 178.463 176.300 -0.001 0.000 1.066 397 M CA 2.437 57.745 55.300 0.013 0.000 1.123 397 M CB -2.251 30.369 32.600 0.034 0.000 1.388 397 M HN 0.821 nan 8.290 nan 0.000 0.425 398 E N -0.788 119.384 120.200 -0.047 0.000 2.110 398 E HA -0.225 4.125 4.350 0.000 0.000 0.193 398 E C 1.886 178.465 176.600 -0.035 0.000 0.988 398 E CA 1.714 58.083 56.400 -0.052 0.000 0.804 398 E CB -1.463 28.158 29.700 -0.132 0.000 0.745 398 E HN 1.036 nan 8.360 nan 0.000 0.458 399 Y N 0.698 120.877 120.300 -0.202 0.000 2.163 399 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 399 Y C 2.235 178.079 175.900 -0.093 0.000 1.136 399 Y CA 1.847 59.849 58.100 -0.163 0.000 1.147 399 Y CB -0.155 38.124 38.460 -0.302 0.000 0.987 399 Y HN 0.166 nan 8.280 nan 0.000 0.509 400 L N 0.394 121.581 121.223 -0.060 0.000 2.046 400 L HA -0.208 4.133 4.340 0.000 0.000 0.208 400 L C 2.599 179.399 176.870 -0.117 0.000 1.077 400 L CA 1.928 56.699 54.840 -0.116 0.000 0.747 400 L CB -0.738 41.358 42.059 0.061 0.000 0.896 400 L HN 0.342 nan 8.230 nan 0.000 0.432 401 E N 1.029 121.197 120.200 -0.054 0.000 2.070 401 E HA -0.316 4.035 4.350 0.000 0.000 0.197 401 E C 2.429 178.987 176.600 -0.070 0.000 1.004 401 E CA 2.257 58.637 56.400 -0.033 0.000 0.805 401 E CB 0.040 29.738 29.700 -0.003 0.000 0.744 401 E HN 0.414 nan 8.360 nan 0.000 0.451 402 K N 0.772 121.107 120.400 -0.108 0.000 2.063 402 K HA -0.119 4.201 4.320 0.000 0.000 0.208 402 K C 2.088 178.591 176.600 -0.160 0.000 1.048 402 K CA 1.786 58.002 56.287 -0.118 0.000 0.928 402 K CB -0.868 31.561 32.500 -0.118 0.000 0.713 402 K HN 0.005 nan 8.250 nan 0.000 0.442 403 K N 0.226 120.464 120.400 -0.270 0.000 2.551 403 K HA 0.044 4.365 4.320 0.000 0.000 0.192 403 K C 0.562 177.073 176.600 -0.149 0.000 1.027 403 K CA 0.332 56.464 56.287 -0.259 0.000 1.059 403 K CB -1.072 31.167 32.500 -0.435 0.000 0.831 403 K HN 0.758 nan 8.250 nan 0.000 0.508 404 N N -0.544 118.095 118.700 -0.102 0.000 2.721 404 N HA -0.193 4.547 4.740 0.000 0.000 0.249 404 N C -0.817 174.667 175.510 -0.044 0.000 1.072 404 N CA 0.553 53.573 53.050 -0.051 0.000 0.710 404 N CB -2.066 36.401 38.487 -0.033 0.000 0.993 404 N HN 0.248 nan 8.380 nan 0.000 0.547 405 F N -0.777 119.137 119.950 -0.060 0.000 2.408 405 F HA 0.766 5.294 4.527 0.000 0.000 0.325 405 F C 1.005 176.813 175.800 0.014 0.000 1.082 405 F CA -0.903 57.072 58.000 -0.042 0.000 1.032 405 F CB 1.752 40.712 39.000 -0.067 0.000 1.259 405 F HN -0.094 nan 8.300 nan 0.000 0.503 406 I N 0.164 120.748 120.570 0.024 0.000 2.569 406 I HA 0.336 4.506 4.170 0.000 0.000 0.290 406 I C 0.687 176.860 176.117 0.094 0.000 1.088 406 I CA -0.732 60.616 61.300 0.081 0.000 1.047 406 I CB 1.255 39.300 38.000 0.076 0.000 1.237 406 I HN 0.936 nan 8.210 nan 0.000 0.421 407 H N 5.081 124.206 119.070 0.092 0.000 2.384 407 H HA 0.082 4.638 4.556 0.000 0.000 0.300 407 H C 1.840 177.205 175.328 0.062 0.000 1.057 407 H CA 1.936 58.056 56.048 0.119 0.000 1.370 407 H CB 0.513 30.365 29.762 0.149 0.000 1.417 407 H HN 0.920 nan 8.280 nan 0.000 0.527 408 R N 0.487 121.111 120.500 0.206 0.000 3.977 408 R HA -0.198 4.142 4.340 0.000 0.000 0.428 408 R C 0.437 176.837 176.300 0.166 0.000 1.079 408 R CA 1.855 58.019 56.100 0.106 0.000 1.269 408 R CB -3.058 27.142 30.300 -0.166 0.000 1.856 408 R HN 0.533 nan 8.270 nan 0.000 0.551 409 D N -1.476 119.143 120.400 0.364 0.000 3.216 409 D HA 0.315 4.955 4.640 0.000 0.000 0.348 409 D C -0.754 175.681 176.300 0.225 0.000 1.407 409 D CA -0.424 53.720 54.000 0.240 0.000 0.744 409 D CB 0.017 40.870 40.800 0.089 0.000 1.264 409 D HN 0.374 nan 8.370 nan 0.000 0.543 410 L N 1.743 123.074 121.223 0.179 0.000 2.433 410 L HA 0.643 4.983 4.340 0.000 0.000 0.275 410 L C -0.186 176.688 176.870 0.005 0.000 1.128 410 L CA 0.273 55.096 54.840 -0.028 0.000 0.875 410 L CB 0.266 42.351 42.059 0.043 0.000 1.171 410 L HN 0.280 nan 8.230 nan 0.000 0.463 411 A N 3.691 126.457 122.820 -0.089 0.000 2.597 411 A HA 0.674 4.994 4.320 0.000 0.000 0.292 411 A C 0.555 178.133 177.584 -0.011 0.000 1.057 411 A CA -0.121 51.853 52.037 -0.105 0.000 0.674 411 A CB 0.324 18.901 19.000 -0.704 0.000 1.278 411 A HN 0.843 nan 8.150 nan 0.000 0.416 412 A N 0.792 123.684 122.820 0.119 0.000 1.948 412 A HA -0.193 4.128 4.320 0.000 0.000 0.220 412 A C 1.919 179.545 177.584 0.069 0.000 1.177 412 A CA 2.203 54.305 52.037 0.108 0.000 0.636 412 A CB -0.662 18.446 19.000 0.180 0.000 0.815 412 A HN 1.149 nan 8.150 nan 0.000 0.449 413 R N -0.944 119.584 120.500 0.048 0.000 2.237 413 R HA -0.000 4.340 4.340 0.000 0.000 0.219 413 R C 0.563 176.937 176.300 0.123 0.000 1.080 413 R CA 1.482 57.642 56.100 0.101 0.000 0.995 413 R CB -0.382 29.942 30.300 0.040 0.000 0.875 413 R HN 0.352 nan 8.270 nan 0.000 0.462 414 N N -0.079 118.631 118.700 0.017 0.000 2.214 414 N HA 0.119 4.860 4.740 0.000 0.000 0.214 414 N C -0.782 174.675 175.510 -0.089 0.000 1.132 414 N CA -0.077 52.965 53.050 -0.013 0.000 0.856 414 N CB 0.604 39.078 38.487 -0.021 0.000 1.020 414 N HN 0.144 nan 8.380 nan 0.000 0.509 415 C N 0.781 120.038 119.300 -0.071 0.000 2.397 415 C HA 0.627 5.087 4.460 0.000 0.000 0.343 415 C C 0.355 175.286 174.990 -0.098 0.000 1.188 415 C CA -0.813 58.151 59.018 -0.090 0.000 1.992 415 C CB 0.983 28.685 27.740 -0.064 0.000 2.358 415 C HN 0.164 nan 8.230 nan 0.000 0.518 416 L N 1.637 122.790 121.223 -0.117 0.000 2.341 416 L HA 0.797 5.137 4.340 0.000 0.000 0.267 416 L C -0.711 176.076 176.870 -0.138 0.000 1.009 416 L CA -0.552 54.207 54.840 -0.135 0.000 0.819 416 L CB 1.718 43.681 42.059 -0.160 0.000 1.323 416 L HN 0.352 nan 8.230 nan 0.000 0.425 417 V N 0.611 120.431 119.914 -0.156 0.000 2.555 417 V HA 0.834 4.954 4.120 0.000 0.000 0.302 417 V C 0.303 176.331 176.094 -0.109 0.000 1.038 417 V CA -0.332 61.836 62.300 -0.220 0.000 0.887 417 V CB 1.505 33.039 31.823 -0.481 0.000 0.991 417 V HN 0.905 nan 8.190 nan 0.000 0.434 418 G N 1.876 110.620 108.800 -0.094 0.000 3.251 418 G HA2 0.693 4.654 3.960 0.000 0.000 0.248 418 G HA3 0.693 4.654 3.960 0.000 0.000 0.248 418 G C -0.300 174.620 174.900 0.033 0.000 1.320 418 G CA 0.084 45.211 45.100 0.044 0.000 0.982 418 G HN 0.922 nan 8.290 nan 0.000 0.575 419 E N -1.020 119.245 120.200 0.108 0.000 2.415 419 E HA 0.278 4.629 4.350 0.000 0.000 0.262 419 E C 0.598 177.167 176.600 -0.051 0.000 1.038 419 E CA 0.349 56.789 56.400 0.067 0.000 0.921 419 E CB -0.620 29.139 29.700 0.100 0.000 0.950 419 E HN 0.798 nan 8.360 nan 0.000 0.438 420 N N 0.710 119.328 118.700 -0.136 0.000 2.721 420 N HA -0.240 4.500 4.740 0.000 0.000 0.249 420 N C -0.149 175.361 175.510 -0.000 0.000 1.072 420 N CA 0.854 53.836 53.050 -0.113 0.000 0.710 420 N CB -1.914 36.577 38.487 0.007 0.000 0.993 420 N HN 0.898 nan 8.380 nan 0.000 0.547 421 H N -4.680 114.359 119.070 -0.052 0.000 2.820 421 H HA -0.154 4.402 4.556 0.000 0.000 0.295 421 H C 0.760 176.029 175.328 -0.098 0.000 1.187 421 H CA 0.532 56.538 56.048 -0.070 0.000 1.144 421 H CB -1.729 28.097 29.762 0.106 0.000 1.354 421 H HN 0.520 nan 8.280 nan 0.000 0.395 422 V N 0.556 120.458 119.914 -0.020 0.000 2.521 422 V HA 0.440 4.560 4.120 0.000 0.000 0.286 422 V C 0.695 176.699 176.094 -0.149 0.000 1.034 422 V CA 0.221 62.467 62.300 -0.091 0.000 1.045 422 V CB 0.937 32.740 31.823 -0.033 0.000 0.974 422 V HN 0.136 nan 8.190 nan 0.000 0.480 423 V N 5.593 125.392 119.914 -0.191 0.000 2.555 423 V HA 0.606 4.726 4.120 0.000 0.000 0.302 423 V C 0.051 176.085 176.094 -0.100 0.000 1.038 423 V CA -0.994 61.212 62.300 -0.157 0.000 0.887 423 V CB 1.547 33.266 31.823 -0.173 0.000 0.991 423 V HN 0.995 nan 8.190 nan 0.000 0.434 424 K N 2.968 123.324 120.400 -0.074 0.000 2.427 424 K HA 0.652 4.972 4.320 0.000 0.000 0.252 424 K C -1.208 175.371 176.600 -0.035 0.000 0.931 424 K CA -0.757 55.515 56.287 -0.025 0.000 0.793 424 K CB 2.671 35.167 32.500 -0.007 0.000 1.211 424 K HN 0.415 nan 8.250 nan 0.000 0.426 425 V N 2.191 122.105 119.914 0.000 0.000 2.686 425 V HA 0.484 4.604 4.120 0.000 0.000 0.295 425 V C 0.210 176.245 176.094 -0.099 0.000 1.055 425 V CA 0.025 62.294 62.300 -0.052 0.000 1.050 425 V CB 1.117 32.928 31.823 -0.021 0.000 0.984 425 V HN 0.986 nan 8.190 nan 0.000 0.482 426 A N 2.638 125.281 122.820 -0.295 0.000 2.524 426 A HA 0.750 5.070 4.320 0.000 0.000 0.289 426 A C -0.747 176.425 177.584 -0.687 0.000 1.248 426 A CA -0.588 51.136 52.037 -0.522 0.000 0.712 426 A CB 0.970 19.813 19.000 -0.261 0.000 1.312 426 A HN 0.764 nan 8.150 nan 0.000 0.441 427 D N -0.973 119.064 120.400 -0.606 0.000 3.133 427 D HA -0.137 4.503 4.640 0.000 0.000 0.239 427 D C -0.555 175.490 176.300 -0.425 0.000 1.136 427 D CA 1.025 54.821 54.000 -0.340 0.000 0.898 427 D CB -1.484 39.250 40.800 -0.109 0.000 0.959 427 D HN 0.427 nan 8.370 nan 0.000 0.415 428 F N -0.182 119.714 119.950 -0.091 0.000 2.777 428 F HA 0.322 4.849 4.527 0.001 0.000 0.291 428 F C 2.207 177.871 175.800 -0.228 0.000 1.187 428 F CA 0.024 57.872 58.000 -0.253 0.000 1.406 428 F CB 0.142 39.047 39.000 -0.157 0.000 0.982 428 F HN 0.302 nan 8.300 nan 0.000 0.509 429 G N 0.136 108.891 108.800 -0.075 0.000 2.446 429 G HA2 -0.195 3.766 3.960 0.000 0.000 0.217 429 G HA3 -0.195 3.766 3.960 0.000 0.000 0.217 429 G C 1.468 176.311 174.900 -0.095 0.000 1.168 429 G CA 1.120 46.184 45.100 -0.059 0.000 0.771 429 G HN 0.266 nan 8.290 nan 0.000 0.551 430 L N 0.818 121.957 121.223 -0.140 0.000 2.607 430 L HA 0.568 4.909 4.340 0.000 0.000 0.228 430 L C 1.919 178.653 176.870 -0.226 0.000 1.123 430 L CA -0.007 54.730 54.840 -0.172 0.000 0.890 430 L CB -1.475 40.486 42.059 -0.163 0.000 1.103 430 L HN 0.619 nan 8.230 nan 0.000 0.468 431 S N 0.221 115.790 115.700 -0.217 0.000 2.573 431 S HA 0.660 5.131 4.470 0.000 0.000 0.277 431 S C 0.624 175.111 174.600 -0.190 0.000 1.346 431 S CA 0.607 58.693 58.200 -0.190 0.000 1.034 431 S CB 0.179 63.304 63.200 -0.125 0.000 0.879 431 S HN 0.765 nan 8.310 nan 0.000 0.528 432 R N -0.919 119.465 120.500 -0.192 0.000 2.710 432 R HA 0.896 5.236 4.340 0.000 0.000 0.270 432 R C -0.783 175.424 176.300 -0.156 0.000 1.021 432 R CA -0.119 55.843 56.100 -0.230 0.000 0.889 432 R CB 0.151 30.190 30.300 -0.435 0.000 1.243 432 R HN 2.136 nan 8.270 nan 0.000 0.464 433 L N 2.237 123.379 121.223 -0.134 0.000 2.288 433 L HA 0.704 5.044 4.340 0.000 0.000 0.283 433 L C 0.686 177.520 176.870 -0.060 0.000 1.072 433 L CA -0.620 54.168 54.840 -0.087 0.000 0.862 433 L CB 0.118 42.132 42.059 -0.076 0.000 1.245 433 L HN 0.853 nan 8.230 nan 0.000 0.432 434 M N 2.862 122.440 119.600 -0.036 0.000 2.268 434 M HA 0.109 4.590 4.480 0.000 0.000 0.349 434 M C 1.808 178.122 176.300 0.022 0.000 1.485 434 M CA 0.326 55.633 55.300 0.011 0.000 1.094 434 M CB 1.259 33.885 32.600 0.044 0.000 1.843 434 M HN 0.913 nan 8.290 nan 0.000 0.460 435 T N 1.386 115.966 114.554 0.044 0.000 2.569 435 T HA -0.056 4.295 4.350 0.000 0.000 0.263 435 T C 1.060 175.783 174.700 0.039 0.000 1.074 435 T CA 1.112 63.236 62.100 0.040 0.000 1.176 435 T CB -0.434 68.467 68.868 0.055 0.000 0.863 435 T HN 0.788 nan 8.240 nan 0.000 0.410 436 G N 0.060 108.893 108.800 0.055 0.000 2.890 436 G HA2 0.313 4.273 3.960 0.000 0.000 0.189 436 G HA3 0.313 4.273 3.960 0.000 0.000 0.189 436 G C 0.453 175.385 174.900 0.053 0.000 1.342 436 G CA 0.160 45.288 45.100 0.046 0.000 1.026 436 G HN 0.219 nan 8.290 nan 0.000 0.579 437 D N -0.941 119.489 120.400 0.050 0.000 2.269 437 D HA 0.143 4.783 4.640 0.000 0.000 0.208 437 D C 1.177 177.526 176.300 0.082 0.000 0.963 437 D CA 1.380 55.413 54.000 0.055 0.000 0.864 437 D CB 0.233 41.058 40.800 0.040 0.000 0.936 437 D HN 0.729 nan 8.370 nan 0.000 0.505 438 T N -2.858 111.755 114.554 0.098 0.000 2.883 438 T HA 0.520 4.870 4.350 0.000 0.000 0.301 438 T C -1.344 173.479 174.700 0.205 0.000 1.158 438 T CA -0.967 61.218 62.100 0.141 0.000 1.007 438 T CB 2.199 71.122 68.868 0.092 0.000 1.186 438 T HN 0.143 nan 8.240 nan 0.000 0.499 439 Y N 0.587 120.964 120.300 0.129 0.000 2.361 439 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 439 Y C -0.179 175.839 175.900 0.198 0.000 0.965 439 Y CA -0.511 57.665 58.100 0.127 0.000 1.091 439 Y CB 1.461 39.980 38.460 0.098 0.000 1.182 439 Y HN 1.220 nan 8.280 nan 0.000 0.450 440 T N 4.553 118.784 114.554 -0.540 0.000 2.733 440 T HA 0.727 5.077 4.350 0.000 0.000 0.294 440 T C 0.209 174.523 174.700 -0.644 0.000 0.956 440 T CA -0.372 61.504 62.100 -0.374 0.000 0.987 440 T CB 0.019 68.769 68.868 -0.197 0.000 0.920 440 T HN 0.974 nan 8.240 nan 0.000 0.470 441 A N 2.452 125.154 122.820 -0.197 0.000 2.425 441 A HA 0.631 4.951 4.320 0.000 0.000 0.242 441 A C 0.727 178.285 177.584 -0.044 0.000 1.077 441 A CA 0.278 52.283 52.037 -0.053 0.000 0.781 441 A CB -0.861 18.294 19.000 0.258 0.000 1.020 441 A HN 1.458 nan 8.150 nan 0.000 0.494 442 H N -0.272 118.797 119.070 -0.002 0.000 2.790 442 H HA 0.553 5.109 4.556 0.000 0.000 0.358 442 H C 0.911 176.246 175.328 0.012 0.000 1.103 442 H CA -0.289 55.760 56.048 0.001 0.000 1.426 442 H CB 0.079 29.853 29.762 0.020 0.000 1.424 442 H HN 1.765 nan 8.280 nan 0.000 0.599 443 A N 1.150 123.970 122.820 0.000 0.000 2.584 443 A HA 0.443 4.763 4.320 0.000 0.000 0.239 443 A C 2.051 179.637 177.584 0.004 0.000 1.043 443 A CA 0.972 53.009 52.037 -0.001 0.000 0.756 443 A CB -1.049 17.947 19.000 -0.007 0.000 0.963 443 A HN 2.739 nan 8.150 nan 0.000 0.511 444 G N 0.767 109.569 108.800 0.002 0.000 2.143 444 G HA2 0.151 4.111 3.960 0.000 0.000 0.248 444 G HA3 0.151 4.111 3.960 0.000 0.000 0.248 444 G C 0.574 175.483 174.900 0.015 0.000 0.991 444 G CA 0.524 45.626 45.100 0.003 0.000 0.689 444 G HN 2.257 nan 8.290 nan 0.000 0.522 445 A N -0.642 122.197 122.820 0.032 0.000 2.445 445 A HA 0.774 5.094 4.320 0.000 0.000 0.242 445 A C 0.576 178.190 177.584 0.050 0.000 1.075 445 A CA 1.410 53.476 52.037 0.048 0.000 0.777 445 A CB 0.422 19.470 19.000 0.081 0.000 1.013 445 A HN 1.898 nan 8.150 nan 0.000 0.493 446 K N 0.821 121.249 120.400 0.048 0.000 2.345 446 K HA 0.684 5.005 4.320 0.000 0.000 0.255 446 K C -0.879 175.763 176.600 0.070 0.000 0.934 446 K CA -0.507 55.808 56.287 0.047 0.000 0.801 446 K CB 1.284 33.800 32.500 0.027 0.000 1.137 446 K HN 0.967 nan 8.250 nan 0.000 0.424 447 F N 0.675 120.680 119.950 0.093 0.000 2.579 447 F HA 0.684 5.212 4.527 0.000 0.000 0.324 447 F C -2.201 173.678 175.800 0.132 0.000 1.058 447 F CA -3.079 55.002 58.000 0.135 0.000 0.944 447 F CB 1.616 40.738 39.000 0.204 0.000 1.245 447 F HN 0.576 nan 8.300 nan 0.000 0.477 448 P HA 0.349 nan 4.420 nan 0.000 0.277 448 P C 1.027 178.520 177.300 0.322 0.000 1.354 448 P CA 0.103 63.348 63.100 0.242 0.000 0.891 448 P CB 0.100 31.930 31.700 0.217 0.000 1.058 449 I N 1.935 122.628 120.570 0.205 0.000 2.208 449 I HA -0.297 3.873 4.170 0.000 0.000 0.245 449 I C 1.901 178.071 176.117 0.088 0.000 1.097 449 I CA 1.610 62.972 61.300 0.103 0.000 1.363 449 I CB -0.398 37.611 38.000 0.015 0.000 1.051 449 I HN 0.355 nan 8.210 nan 0.000 0.413 450 K N -0.203 120.268 120.400 0.118 0.000 2.211 450 K HA -0.172 4.149 4.320 0.000 0.000 0.204 450 K C 1.765 178.339 176.600 -0.043 0.000 1.047 450 K CA 1.315 57.553 56.287 -0.081 0.000 0.935 450 K CB -0.072 32.279 32.500 -0.248 0.000 0.728 450 K HN 0.459 nan 8.250 nan 0.000 0.452 451 W N 1.095 122.524 121.300 0.215 0.000 3.211 451 W HA 0.108 4.768 4.660 0.000 0.000 0.292 451 W C 0.051 176.752 176.519 0.304 0.000 1.268 451 W CA -0.008 57.514 57.345 0.294 0.000 1.702 451 W CB 0.304 29.908 29.460 0.241 0.000 1.092 451 W HN -0.151 nan 8.180 nan 0.000 0.643 452 T N 1.372 116.122 114.554 0.327 0.000 2.845 452 T HA 0.491 4.841 4.350 0.000 0.000 0.288 452 T C 0.384 174.904 174.700 -0.300 0.000 0.980 452 T CA -0.360 61.814 62.100 0.122 0.000 1.071 452 T CB 1.959 70.893 68.868 0.109 0.000 0.941 452 T HN -0.040 nan 8.240 nan 0.000 0.487 453 A N 5.342 127.869 122.820 -0.489 0.000 2.483 453 A HA 0.365 4.685 4.320 0.000 0.000 0.238 453 A C -0.844 176.303 177.584 -0.727 0.000 1.070 453 A CA -1.145 50.261 52.037 -1.052 0.000 0.770 453 A CB -0.062 18.643 19.000 -0.492 0.000 1.008 453 A HN 0.558 nan 8.150 nan 0.000 0.497 454 P HA -0.217 nan 4.420 nan 0.000 0.216 454 P C 1.147 178.374 177.300 -0.121 0.000 1.150 454 P CA 1.655 64.543 63.100 -0.353 0.000 0.837 454 P CB 0.008 31.447 31.700 -0.435 0.000 0.786 455 E N 0.364 120.483 120.200 -0.136 0.000 2.204 455 E HA -0.101 4.249 4.350 0.000 0.000 0.194 455 E C 1.662 178.203 176.600 -0.098 0.000 0.989 455 E CA 1.252 57.673 56.400 0.035 0.000 0.824 455 E CB -1.052 28.691 29.700 0.072 0.000 0.756 455 E HN 0.169 nan 8.360 nan 0.000 0.477 456 S N 1.203 116.720 115.700 -0.304 0.000 2.371 456 S HA 0.033 4.503 4.470 0.000 0.000 0.224 456 S C 2.164 176.572 174.600 -0.321 0.000 1.029 456 S CA 0.796 58.680 58.200 -0.527 0.000 0.978 456 S CB -0.230 62.460 63.200 -0.851 0.000 0.833 456 S HN 0.192 nan 8.310 nan 0.000 0.466 457 L N 1.089 122.169 121.223 -0.239 0.000 2.017 457 L HA -0.101 4.239 4.340 0.000 0.000 0.208 457 L C 2.769 179.456 176.870 -0.306 0.000 1.073 457 L CA 1.352 56.072 54.840 -0.201 0.000 0.745 457 L CB -0.603 41.377 42.059 -0.133 0.000 0.894 457 L HN 0.331 nan 8.230 nan 0.000 0.432 458 A N -1.109 121.473 122.820 -0.397 0.000 1.898 458 A HA -0.106 4.214 4.320 0.000 0.000 0.214 458 A C 1.335 178.498 177.584 -0.701 0.000 1.183 458 A CA 1.163 52.772 52.037 -0.713 0.000 0.622 458 A CB -0.328 18.096 19.000 -0.961 0.000 0.824 458 A HN 0.469 nan 8.150 nan 0.000 0.444 459 Y N -1.523 118.693 120.300 -0.139 0.000 2.682 459 Y HA 0.274 4.824 4.550 0.000 0.000 0.251 459 Y C 0.519 176.350 175.900 -0.116 0.000 1.172 459 Y CA -0.829 57.204 58.100 -0.113 0.000 1.186 459 Y CB -0.169 38.236 38.460 -0.091 0.000 1.216 459 Y HN 0.303 nan 8.280 nan 0.000 0.540 460 N N 0.454 119.127 118.700 -0.046 0.000 2.678 460 N HA -0.173 4.568 4.740 0.000 0.000 0.249 460 N C -0.781 174.703 175.510 -0.044 0.000 1.119 460 N CA 1.528 54.561 53.050 -0.028 0.000 0.718 460 N CB -1.212 37.302 38.487 0.045 0.000 1.060 460 N HN 0.204 nan 8.380 nan 0.000 0.552 461 T N 0.410 114.871 114.554 -0.155 0.000 2.744 461 T HA 0.539 4.889 4.350 0.000 0.000 0.291 461 T C 0.069 174.610 174.700 -0.266 0.000 0.957 461 T CA -0.226 61.820 62.100 -0.090 0.000 1.002 461 T CB 0.544 69.396 68.868 -0.027 0.000 0.919 461 T HN 0.038 nan 8.240 nan 0.000 0.468 462 F N 1.961 121.977 119.950 0.110 0.000 2.508 462 F HA 0.684 5.212 4.527 0.000 0.000 0.325 462 F C 0.779 176.668 175.800 0.149 0.000 1.090 462 F CA -0.587 57.506 58.000 0.154 0.000 0.945 462 F CB 2.088 41.228 39.000 0.234 0.000 1.156 462 F HN 0.672 nan 8.300 nan 0.000 0.463 463 S N 0.316 116.193 115.700 0.296 0.000 2.688 463 S HA 0.652 5.122 4.470 0.000 0.000 0.275 463 S C 0.519 175.237 174.600 0.197 0.000 1.175 463 S CA -0.292 58.031 58.200 0.205 0.000 0.818 463 S CB 0.551 63.834 63.200 0.138 0.000 1.157 463 S HN 0.766 nan 8.310 nan 0.000 0.482 464 I N 0.171 120.830 120.570 0.148 0.000 2.361 464 I HA 0.201 4.371 4.170 0.000 0.000 0.251 464 I C 2.880 179.089 176.117 0.152 0.000 1.133 464 I CA 2.441 63.823 61.300 0.137 0.000 1.413 464 I CB -2.546 35.510 38.000 0.094 0.000 1.073 464 I HN 1.102 nan 8.210 nan 0.000 0.424 465 K N 0.694 121.181 120.400 0.144 0.000 2.283 465 K HA 0.080 4.400 4.320 0.000 0.000 0.202 465 K C 2.447 179.179 176.600 0.221 0.000 1.048 465 K CA 1.889 58.273 56.287 0.161 0.000 0.948 465 K CB -1.537 31.042 32.500 0.131 0.000 0.742 465 K HN 1.059 nan 8.250 nan 0.000 0.458 466 S N 1.803 117.633 115.700 0.216 0.000 2.371 466 S HA -0.117 4.353 4.470 0.000 0.000 0.224 466 S C 2.058 176.861 174.600 0.338 0.000 1.029 466 S CA 1.360 59.711 58.200 0.250 0.000 0.978 466 S CB -0.140 63.179 63.200 0.198 0.000 0.833 466 S HN 0.534 nan 8.310 nan 0.000 0.466 467 D N 1.281 121.861 120.400 0.301 0.000 2.149 467 D HA -0.059 4.581 4.640 0.000 0.000 0.198 467 D C 2.175 178.635 176.300 0.266 0.000 0.990 467 D CA 1.411 55.581 54.000 0.283 0.000 0.839 467 D CB -0.526 40.412 40.800 0.230 0.000 0.948 467 D HN 0.436 nan 8.370 nan 0.000 0.460 468 V N 0.909 120.968 119.914 0.242 0.000 2.343 468 V HA -0.180 3.940 4.120 0.000 0.000 0.247 468 V C 2.295 178.546 176.094 0.261 0.000 1.051 468 V CA 1.844 64.263 62.300 0.198 0.000 1.036 468 V CB -0.867 31.046 31.823 0.150 0.000 0.654 468 V HN 0.216 nan 8.190 nan 0.000 0.451 469 W N 1.028 122.447 121.300 0.197 0.000 2.332 469 W HA -0.243 4.418 4.660 0.000 0.000 0.321 469 W C 2.457 179.193 176.519 0.362 0.000 1.219 469 W CA 3.194 60.718 57.345 0.297 0.000 1.277 469 W CB -0.521 29.088 29.460 0.248 0.000 1.161 469 W HN 0.426 nan 8.180 nan 0.000 0.476 470 A N 0.343 123.541 122.820 0.630 0.000 1.917 470 A HA -0.205 4.115 4.320 0.000 0.000 0.219 470 A C 2.519 180.353 177.584 0.418 0.000 1.182 470 A CA 3.290 55.670 52.037 0.572 0.000 0.633 470 A CB -1.979 17.322 19.000 0.502 0.000 0.819 470 A HN 0.488 nan 8.150 nan 0.000 0.448 471 F N -0.377 119.743 119.950 0.283 0.000 2.120 471 F HA 0.029 4.557 4.527 0.000 0.000 0.300 471 F C 2.704 178.590 175.800 0.144 0.000 1.095 471 F CA 2.085 60.191 58.000 0.177 0.000 1.249 471 F CB -1.695 37.367 39.000 0.103 0.000 0.995 471 F HN 0.444 nan 8.300 nan 0.000 0.480 472 G N -0.005 108.848 108.800 0.087 0.000 2.440 472 G HA2 -0.026 3.935 3.960 0.000 0.000 0.218 472 G HA3 -0.026 3.935 3.960 0.000 0.000 0.218 472 G C 1.938 177.030 174.900 0.319 0.000 1.154 472 G CA 2.103 47.152 45.100 -0.084 0.000 0.767 472 G HN 1.258 nan 8.290 nan 0.000 0.552 473 V N 1.106 121.323 119.914 0.506 0.000 2.343 473 V HA 0.013 4.134 4.120 0.000 0.000 0.247 473 V C 2.693 179.022 176.094 0.393 0.000 1.051 473 V CA 2.389 64.909 62.300 0.367 0.000 1.036 473 V CB -0.546 31.291 31.823 0.023 0.000 0.654 473 V HN 0.310 nan 8.190 nan 0.000 0.451 474 L N -0.179 121.286 121.223 0.405 0.000 2.042 474 L HA -0.176 4.165 4.340 0.000 0.000 0.210 474 L C 2.545 179.557 176.870 0.236 0.000 1.076 474 L CA 2.326 57.375 54.840 0.348 0.000 0.749 474 L CB -0.805 41.411 42.059 0.261 0.000 0.893 474 L HN 0.268 nan 8.230 nan 0.000 0.432 475 L N -1.840 119.489 121.223 0.177 0.000 2.079 475 L HA -0.230 4.110 4.340 0.000 0.000 0.210 475 L C 2.402 179.359 176.870 0.145 0.000 1.081 475 L CA 2.007 56.903 54.840 0.093 0.000 0.752 475 L CB -1.894 40.166 42.059 0.001 0.000 0.896 475 L HN 0.800 nan 8.230 nan 0.000 0.433 476 W N 0.391 121.735 121.300 0.074 0.000 2.388 476 W HA -0.132 4.529 4.660 0.000 0.000 0.294 476 W C 2.485 179.036 176.519 0.053 0.000 1.212 476 W CA 1.561 58.957 57.345 0.085 0.000 1.271 476 W CB 0.004 29.567 29.460 0.171 0.000 1.126 476 W HN 0.298 nan 8.180 nan 0.000 0.535 477 E N 0.186 120.608 120.200 0.370 0.000 2.058 477 E HA -0.274 4.077 4.350 0.000 0.000 0.194 477 E C 2.071 178.677 176.600 0.010 0.000 0.997 477 E CA 1.942 58.483 56.400 0.236 0.000 0.801 477 E CB -0.563 29.343 29.700 0.342 0.000 0.746 477 E HN 0.386 nan 8.360 nan 0.000 0.450 478 I N 1.156 121.720 120.570 -0.010 0.000 2.202 478 I HA -0.233 3.937 4.170 0.000 0.000 0.242 478 I C 2.612 178.551 176.117 -0.297 0.000 1.091 478 I CA 0.875 62.099 61.300 -0.128 0.000 1.368 478 I CB -0.354 37.592 38.000 -0.090 0.000 1.058 478 I HN 0.053 nan 8.210 nan 0.000 0.410 479 A N 0.571 123.229 122.820 -0.269 0.000 1.978 479 A HA -0.224 4.096 4.320 0.000 0.000 0.220 479 A C 2.192 179.536 177.584 -0.401 0.000 1.170 479 A CA 2.367 54.202 52.037 -0.336 0.000 0.636 479 A CB -1.064 17.768 19.000 -0.280 0.000 0.810 479 A HN 0.552 nan 8.150 nan 0.000 0.448 480 T N -6.610 107.672 114.554 -0.453 0.000 3.122 480 T HA 0.269 4.619 4.350 0.000 0.000 0.250 480 T C 0.246 174.909 174.700 -0.062 0.000 1.067 480 T CA 0.156 62.036 62.100 -0.367 0.000 0.966 480 T CB -0.664 67.775 68.868 -0.715 0.000 1.002 480 T HN 0.524 nan 8.240 nan 0.000 0.542 481 Y N 1.148 121.368 120.300 -0.134 0.000 3.389 481 Y HA -0.112 4.438 4.550 0.000 0.000 0.213 481 Y C 1.376 177.261 175.900 -0.025 0.000 1.272 481 Y CA 0.881 58.943 58.100 -0.064 0.000 1.444 481 Y CB -2.031 36.387 38.460 -0.069 0.000 1.445 481 Y HN 0.743 nan 8.280 nan 0.000 0.583 482 G N -1.170 107.674 108.800 0.072 0.000 2.140 482 G HA2 -0.265 3.695 3.960 0.000 0.000 0.211 482 G HA3 -0.265 3.695 3.960 0.000 0.000 0.211 482 G C 0.192 175.178 174.900 0.143 0.000 1.013 482 G CA -0.097 45.079 45.100 0.126 0.000 0.705 482 G HN 0.326 nan 8.290 nan 0.000 0.508 483 M N 0.809 120.469 119.600 0.100 0.000 2.228 483 M HA 0.352 4.832 4.480 0.000 0.000 0.326 483 M C 0.763 177.275 176.300 0.353 0.000 1.122 483 M CA 0.130 55.532 55.300 0.170 0.000 1.161 483 M CB 0.929 33.567 32.600 0.063 0.000 1.437 483 M HN 0.189 nan 8.290 nan 0.000 0.465 484 S N 3.226 119.126 115.700 0.332 0.000 2.523 484 S HA 0.358 4.829 4.470 0.000 0.000 0.275 484 S C -2.278 172.467 174.600 0.241 0.000 1.281 484 S CA -1.132 57.246 58.200 0.297 0.000 1.050 484 S CB 0.435 63.762 63.200 0.213 0.000 0.937 484 S HN 0.381 nan 8.310 nan 0.000 0.492 485 P HA 0.104 nan 4.420 nan 0.000 0.269 485 P C -0.700 176.426 177.300 -0.290 0.000 1.215 485 P CA -0.181 62.609 63.100 -0.515 0.000 0.780 485 P CB -0.181 31.093 31.700 -0.709 0.000 0.898 486 Y N -0.703 119.320 120.300 -0.462 0.000 2.981 486 Y HA -0.181 4.369 4.550 0.000 0.000 0.204 486 Y C -1.426 174.400 175.900 -0.122 0.000 1.265 486 Y CA -0.430 57.519 58.100 -0.253 0.000 0.941 486 Y CB -2.436 35.879 38.460 -0.242 0.000 1.254 486 Y HN 0.383 nan 8.280 nan 0.000 0.469 487 P HA 0.104 nan 4.420 nan 0.000 0.260 487 P C 1.245 178.581 177.300 0.059 0.000 1.185 487 P CA 1.796 64.942 63.100 0.078 0.000 0.763 487 P CB 1.081 32.850 31.700 0.114 0.000 0.776 488 G N 1.170 110.000 108.800 0.051 0.000 2.234 488 G HA2 -0.329 3.632 3.960 0.000 0.000 0.260 488 G HA3 -0.329 3.632 3.960 0.000 0.000 0.260 488 G C 0.501 175.404 174.900 0.005 0.000 0.987 488 G CA 0.052 45.170 45.100 0.029 0.000 0.625 488 G HN 0.792 nan 8.290 nan 0.000 0.532 489 I N 1.004 121.574 120.570 -0.001 0.000 2.634 489 I HA 0.589 4.759 4.170 0.000 0.000 0.284 489 I C 0.701 176.785 176.117 -0.054 0.000 1.124 489 I CA 0.126 61.397 61.300 -0.048 0.000 1.417 489 I CB 0.380 38.334 38.000 -0.076 0.000 1.396 489 I HN 0.345 nan 8.210 nan 0.000 0.571 490 D N 4.231 124.590 120.400 -0.068 0.000 2.382 490 D HA 0.148 4.788 4.640 0.000 0.000 0.259 490 D C 1.098 177.349 176.300 -0.082 0.000 1.224 490 D CA 0.108 54.071 54.000 -0.061 0.000 0.894 490 D CB 0.748 41.513 40.800 -0.058 0.000 1.127 490 D HN 0.560 nan 8.370 nan 0.000 0.487 491 L N 3.099 124.282 121.223 -0.066 0.000 2.189 491 L HA -0.234 4.107 4.340 0.000 0.000 0.214 491 L C 2.349 179.169 176.870 -0.083 0.000 1.097 491 L CA 1.453 56.245 54.840 -0.080 0.000 0.764 491 L CB -0.511 41.524 42.059 -0.040 0.000 0.900 491 L HN 0.468 nan 8.230 nan 0.000 0.436 492 S N -1.609 114.051 115.700 -0.067 0.000 2.522 492 S HA -0.093 4.377 4.470 0.000 0.000 0.227 492 S C 1.744 176.306 174.600 -0.063 0.000 0.986 492 S CA 0.274 58.436 58.200 -0.063 0.000 0.929 492 S CB -0.016 63.152 63.200 -0.053 0.000 0.769 492 S HN 0.432 nan 8.310 nan 0.000 0.529 493 Q N 0.637 120.389 119.800 -0.080 0.000 2.402 493 Q HA 0.215 4.555 4.340 0.000 0.000 0.206 493 Q C 2.199 178.132 176.000 -0.111 0.000 0.919 493 Q CA 0.402 56.154 55.803 -0.086 0.000 0.923 493 Q CB -0.239 28.436 28.738 -0.105 0.000 1.048 493 Q HN 0.508 nan 8.270 nan 0.000 0.515 494 V N 0.746 120.568 119.914 -0.152 0.000 2.255 494 V HA -0.309 3.811 4.120 0.000 0.000 0.247 494 V C 2.072 178.062 176.094 -0.173 0.000 1.051 494 V CA 2.109 64.256 62.300 -0.255 0.000 1.018 494 V CB -0.796 30.807 31.823 -0.366 0.000 0.641 494 V HN 0.312 nan 8.190 nan 0.000 0.445 495 Y N 1.831 122.007 120.300 -0.206 0.000 2.114 495 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 495 Y C 2.574 178.400 175.900 -0.123 0.000 1.165 495 Y CA 2.400 60.395 58.100 -0.175 0.000 1.148 495 Y CB -0.684 37.671 38.460 -0.176 0.000 0.972 495 Y HN 0.336 nan 8.280 nan 0.000 0.504 496 D N -0.017 120.424 120.400 0.069 0.000 2.144 496 D HA -0.161 4.479 4.640 0.000 0.000 0.200 496 D C 2.384 178.641 176.300 -0.072 0.000 0.978 496 D CA 1.316 55.321 54.000 0.009 0.000 0.833 496 D CB -0.450 40.373 40.800 0.038 0.000 0.961 496 D HN 0.449 nan 8.370 nan 0.000 0.470 497 L N -0.071 121.097 121.223 -0.092 0.000 1.994 497 L HA -0.115 4.225 4.340 0.000 0.000 0.208 497 L C 2.703 179.568 176.870 -0.007 0.000 1.071 497 L CA 1.140 55.935 54.840 -0.074 0.000 0.745 497 L CB -0.469 41.482 42.059 -0.180 0.000 0.892 497 L HN 0.195 nan 8.230 nan 0.000 0.431 498 L N -0.073 121.108 121.223 -0.071 0.000 2.042 498 L HA -0.248 4.092 4.340 0.000 0.000 0.210 498 L C 3.188 179.991 176.870 -0.112 0.000 1.076 498 L CA 1.857 56.668 54.840 -0.048 0.000 0.749 498 L CB -1.062 40.923 42.059 -0.123 0.000 0.893 498 L HN 0.399 nan 8.230 nan 0.000 0.432 499 E N 0.754 120.792 120.200 -0.270 0.000 2.110 499 E HA -0.233 4.118 4.350 0.000 0.000 0.193 499 E C 2.289 178.846 176.600 -0.072 0.000 0.988 499 E CA 1.757 58.024 56.400 -0.222 0.000 0.804 499 E CB -0.837 28.699 29.700 -0.273 0.000 0.745 499 E HN 0.575 nan 8.360 nan 0.000 0.458 500 K N -0.507 119.870 120.400 -0.038 0.000 2.525 500 K HA 0.388 4.709 4.320 0.000 0.000 0.192 500 K C 1.980 178.604 176.600 0.040 0.000 1.029 500 K CA 1.260 57.551 56.287 0.008 0.000 1.029 500 K CB -0.751 31.758 32.500 0.015 0.000 0.814 500 K HN 1.535 nan 8.250 nan 0.000 0.503 501 G N -1.477 107.352 108.800 0.049 0.000 2.179 501 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 501 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 501 G C 0.065 175.023 174.900 0.097 0.000 0.990 501 G CA 0.031 45.170 45.100 0.066 0.000 0.646 501 G HN 0.815 nan 8.290 nan 0.000 0.517 502 Y N 1.769 122.072 120.300 0.006 0.000 2.425 502 Y HA 0.541 5.092 4.550 0.001 0.000 0.331 502 Y C 0.467 176.380 175.900 0.022 0.000 1.157 502 Y CA 1.075 59.184 58.100 0.016 0.000 1.372 502 Y CB 0.373 38.836 38.460 0.004 0.000 1.253 502 Y HN 0.820 nan 8.280 nan 0.000 0.536 503 R N 5.740 125.882 120.500 -0.596 0.000 2.740 503 R HA 0.569 4.910 4.340 0.000 0.000 0.273 503 R C -1.041 174.829 176.300 -0.717 0.000 0.998 503 R CA -0.779 55.048 56.100 -0.455 0.000 0.900 503 R CB 1.065 31.317 30.300 -0.079 0.000 1.223 503 R HN 0.873 nan 8.270 nan 0.000 0.466 504 M N 2.914 122.150 119.600 -0.606 0.000 2.252 504 M HA 0.111 4.592 4.480 0.000 0.000 0.333 504 M C 0.783 177.084 176.300 0.001 0.000 1.111 504 M CA -0.008 54.999 55.300 -0.488 0.000 1.140 504 M CB 0.864 32.864 32.600 -1.001 0.000 1.538 504 M HN 0.892 nan 8.290 nan 0.000 0.448 505 E N 3.587 123.816 120.200 0.049 0.000 2.374 505 E HA 0.025 4.376 4.350 0.000 0.000 0.260 505 E C -0.747 175.908 176.600 0.092 0.000 1.101 505 E CA -0.435 56.018 56.400 0.088 0.000 0.907 505 E CB 0.523 30.245 29.700 0.038 0.000 1.014 505 E HN 0.695 nan 8.360 nan 0.000 0.427 506 Q N 2.074 121.614 119.800 -0.433 0.000 2.271 506 Q HA 0.177 4.517 4.340 0.000 0.000 0.273 506 Q C -1.974 173.854 176.000 -0.286 0.000 1.051 506 Q CA -1.557 53.764 55.803 -0.804 0.000 0.901 506 Q CB 0.279 28.256 28.738 -1.268 0.000 1.174 506 Q HN 0.268 nan 8.270 nan 0.000 0.385 507 P HA 0.065 nan 4.420 nan 0.000 0.269 507 P C -0.939 176.261 177.300 -0.166 0.000 1.215 507 P CA 0.186 63.159 63.100 -0.212 0.000 0.780 507 P CB 0.401 31.883 31.700 -0.363 0.000 0.898 508 E N 0.796 120.923 120.200 -0.121 0.000 2.413 508 E HA 0.380 4.730 4.350 0.000 0.000 0.263 508 E C 1.422 177.979 176.600 -0.071 0.000 1.015 508 E CA 0.073 56.423 56.400 -0.084 0.000 0.916 508 E CB -0.799 28.867 29.700 -0.056 0.000 0.947 508 E HN 0.877 nan 8.360 nan 0.000 0.440 509 G N 0.222 108.988 108.800 -0.057 0.000 2.267 509 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 509 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 509 G C 1.033 175.901 174.900 -0.054 0.000 0.998 509 G CA 0.688 45.765 45.100 -0.038 0.000 0.620 509 G HN 1.664 nan 8.290 nan 0.000 0.529 510 C N 4.062 123.312 119.300 -0.083 0.000 2.627 510 C HA 0.580 5.040 4.460 0.000 0.000 0.404 510 C C -1.154 173.807 174.990 -0.049 0.000 1.340 510 C CA -1.575 57.396 59.018 -0.077 0.000 1.758 510 C CB -0.069 27.615 27.740 -0.094 0.000 2.501 510 C HN 0.418 nan 8.230 nan 0.000 0.588 511 P HA 0.213 nan 4.420 nan 0.000 0.271 511 P C -2.044 175.263 177.300 0.012 0.000 1.218 511 P CA -1.114 61.976 63.100 -0.016 0.000 0.780 511 P CB 0.145 31.834 31.700 -0.019 0.000 0.901 512 P HA -0.268 nan 4.420 nan 0.000 0.216 512 P C 1.646 178.975 177.300 0.047 0.000 1.153 512 P CA 2.575 65.706 63.100 0.052 0.000 0.858 512 P CB -0.426 31.290 31.700 0.026 0.000 0.789 513 K N -0.289 120.116 120.400 0.008 0.000 2.057 513 K HA -0.128 4.192 4.320 0.000 0.000 0.207 513 K C 2.159 178.739 176.600 -0.033 0.000 1.049 513 K CA 2.096 58.372 56.287 -0.018 0.000 0.931 513 K CB -1.840 30.645 32.500 -0.025 0.000 0.714 513 K HN 0.021 nan 8.250 nan 0.000 0.440 514 V N -0.539 119.364 119.914 -0.019 0.000 2.427 514 V HA -0.175 3.945 4.120 0.000 0.000 0.248 514 V C 2.367 178.441 176.094 -0.033 0.000 1.051 514 V CA 1.568 63.846 62.300 -0.037 0.000 1.048 514 V CB -0.606 31.199 31.823 -0.030 0.000 0.666 514 V HN 0.672 nan 8.190 nan 0.000 0.456 515 Y N 1.973 122.206 120.300 -0.113 0.000 2.242 515 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 515 Y C 2.551 178.353 175.900 -0.162 0.000 1.137 515 Y CA 1.804 59.828 58.100 -0.127 0.000 1.181 515 Y CB -0.654 37.762 38.460 -0.073 0.000 0.989 515 Y HN 0.371 nan 8.280 nan 0.000 0.527 516 E N 0.322 120.416 120.200 -0.176 0.000 2.077 516 E HA -0.198 4.152 4.350 0.000 0.000 0.193 516 E C 2.043 178.465 176.600 -0.296 0.000 0.989 516 E CA 1.502 57.756 56.400 -0.244 0.000 0.800 516 E CB -1.174 28.457 29.700 -0.114 0.000 0.746 516 E HN 0.477 nan 8.360 nan 0.000 0.452 517 L N -0.497 120.580 121.223 -0.243 0.000 2.056 517 L HA 0.030 4.370 4.340 0.000 0.000 0.207 517 L C 2.699 179.333 176.870 -0.395 0.000 1.078 517 L CA 2.359 57.050 54.840 -0.247 0.000 0.749 517 L CB -0.231 41.725 42.059 -0.171 0.000 0.901 517 L HN 0.493 nan 8.230 nan 0.000 0.433 518 M N -1.381 117.923 119.600 -0.492 0.000 2.080 518 M HA -0.230 4.251 4.480 0.000 0.000 0.260 518 M C 2.275 177.827 176.300 -1.247 0.000 1.068 518 M CA 1.586 56.400 55.300 -0.811 0.000 1.109 518 M CB -0.187 32.018 32.600 -0.659 0.000 1.342 518 M HN 0.174 nan 8.290 nan 0.000 0.405 519 R N 0.049 119.952 120.500 -0.995 0.000 2.120 519 R HA -0.048 4.292 4.340 0.000 0.000 0.234 519 R C 2.121 178.126 176.300 -0.491 0.000 1.123 519 R CA 1.448 57.094 56.100 -0.757 0.000 0.975 519 R CB -1.175 28.759 30.300 -0.609 0.000 0.866 519 R HN 0.511 nan 8.270 nan 0.000 0.446 520 A N 0.496 123.063 122.820 -0.422 0.000 1.933 520 A HA -0.166 4.154 4.320 0.000 0.000 0.218 520 A C 2.482 179.923 177.584 -0.239 0.000 1.175 520 A CA 1.557 53.442 52.037 -0.253 0.000 0.628 520 A CB -0.773 18.108 19.000 -0.199 0.000 0.814 520 A HN 0.417 nan 8.150 nan 0.000 0.444 521 C N -2.291 116.769 119.300 -0.401 0.000 2.432 521 C HA -0.074 4.387 4.460 0.000 0.000 0.282 521 C C 1.339 176.171 174.990 -0.263 0.000 1.388 521 C CA -0.298 58.527 59.018 -0.321 0.000 1.777 521 C CB -1.530 25.946 27.740 -0.439 0.000 1.882 521 C HN 0.814 nan 8.230 nan 0.000 0.520 522 W N 1.258 122.265 121.300 -0.487 0.000 3.194 522 W HA 0.299 4.959 4.660 0.001 0.000 0.408 522 W C 0.451 176.844 176.519 -0.209 0.000 1.072 522 W CA -1.115 55.720 57.345 -0.849 0.000 1.953 522 W CB -0.812 28.062 29.460 -0.978 0.000 1.091 522 W HN 0.208 nan 8.180 nan 0.000 0.699 523 K N 0.226 120.712 120.400 0.143 0.000 2.448 523 K HA -0.037 4.283 4.320 0.000 0.000 0.278 523 K C 1.587 178.377 176.600 0.317 0.000 1.009 523 K CA 0.479 56.872 56.287 0.176 0.000 0.995 523 K CB 0.533 33.091 32.500 0.097 0.000 0.917 523 K HN 0.280 nan 8.250 nan 0.000 0.481 524 W N 2.645 124.090 121.300 0.242 0.000 2.333 524 W HA -0.177 4.483 4.660 0.000 0.000 0.316 524 W C 1.138 177.751 176.519 0.156 0.000 1.215 524 W CA 0.663 58.131 57.345 0.204 0.000 1.278 524 W CB -0.934 28.588 29.460 0.104 0.000 1.154 524 W HN 0.489 nan 8.180 nan 0.000 0.486 525 S N 1.622 117.394 115.700 0.120 0.000 2.481 525 S HA 0.283 4.753 4.470 0.000 0.000 0.276 525 S C -1.197 173.470 174.600 0.111 0.000 1.247 525 S CA -0.350 57.905 58.200 0.092 0.000 1.053 525 S CB 1.026 64.264 63.200 0.063 0.000 0.925 525 S HN 0.224 nan 8.310 nan 0.000 0.491 526 P HA -0.151 nan 4.420 nan 0.000 0.217 526 P C 1.316 178.672 177.300 0.092 0.000 1.148 526 P CA 1.063 64.233 63.100 0.117 0.000 0.828 526 P CB 0.090 31.842 31.700 0.087 0.000 0.783 527 A N -0.042 122.817 122.820 0.066 0.000 1.933 527 A HA -0.199 4.121 4.320 0.000 0.000 0.218 527 A C 1.810 179.423 177.584 0.049 0.000 1.175 527 A CA 1.914 53.980 52.037 0.050 0.000 0.628 527 A CB -1.215 17.806 19.000 0.035 0.000 0.814 527 A HN 0.111 nan 8.150 nan 0.000 0.444 528 D N -0.358 120.075 120.400 0.055 0.000 2.347 528 D HA 0.016 4.657 4.640 0.000 0.000 0.215 528 D C 0.667 176.990 176.300 0.038 0.000 0.976 528 D CA 0.303 54.328 54.000 0.042 0.000 0.884 528 D CB -0.106 40.719 40.800 0.042 0.000 0.915 528 D HN 0.438 nan 8.370 nan 0.000 0.526 529 R N 0.676 121.213 120.500 0.061 0.000 2.594 529 R HA 0.441 4.782 4.340 0.000 0.000 0.272 529 R C -1.603 174.715 176.300 0.030 0.000 1.074 529 R CA -0.806 55.324 56.100 0.050 0.000 1.105 529 R CB -0.181 30.182 30.300 0.105 0.000 1.008 529 R HN -0.000 nan 8.270 nan 0.000 0.472 530 P HA 0.208 nan 4.420 nan 0.000 0.272 530 P C -0.333 176.981 177.300 0.023 0.000 1.230 530 P CA 0.010 63.111 63.100 0.002 0.000 0.788 530 P CB 0.735 32.420 31.700 -0.025 0.000 0.949 531 S N -1.233 114.482 115.700 0.026 0.000 2.614 531 S HA 0.551 5.021 4.470 0.000 0.000 0.265 531 S C 1.460 176.083 174.600 0.038 0.000 1.303 531 S CA 0.254 58.475 58.200 0.035 0.000 1.000 531 S CB -0.393 62.826 63.200 0.031 0.000 0.935 531 S HN 0.755 nan 8.310 nan 0.000 0.551 532 F N -0.166 119.811 119.950 0.045 0.000 2.269 532 F HA 0.250 4.777 4.527 0.000 0.000 0.301 532 F C 2.525 178.363 175.800 0.063 0.000 1.082 532 F CA 1.859 59.889 58.000 0.050 0.000 1.360 532 F CB -1.546 37.479 39.000 0.042 0.000 1.041 532 F HN 0.917 nan 8.300 nan 0.000 0.512 533 A N -0.058 122.793 122.820 0.052 0.000 1.873 533 A HA -0.019 4.302 4.320 0.000 0.000 0.215 533 A C 1.979 179.615 177.584 0.087 0.000 1.186 533 A CA 1.654 53.732 52.037 0.068 0.000 0.616 533 A CB -1.325 17.702 19.000 0.045 0.000 0.823 533 A HN 0.451 nan 8.150 nan 0.000 0.442 534 E N -0.965 119.267 120.200 0.053 0.000 2.038 534 E HA -0.178 4.173 4.350 0.000 0.000 0.195 534 E C 2.566 179.186 176.600 0.034 0.000 1.000 534 E CA 2.057 58.479 56.400 0.036 0.000 0.803 534 E CB -1.822 27.887 29.700 0.016 0.000 0.750 534 E HN 0.892 nan 8.360 nan 0.000 0.448 535 T N -0.007 114.569 114.554 0.037 0.000 2.684 535 T HA -0.306 4.044 4.350 0.000 0.000 0.267 535 T C 1.867 176.595 174.700 0.047 0.000 1.036 535 T CA 2.124 64.237 62.100 0.023 0.000 1.148 535 T CB -0.815 68.066 68.868 0.021 0.000 0.863 535 T HN 0.498 nan 8.240 nan 0.000 0.436 536 H N 0.845 119.916 119.070 0.001 0.000 2.353 536 H HA 0.068 4.624 4.556 0.000 0.000 0.300 536 H C 2.770 178.106 175.328 0.014 0.000 1.090 536 H CA 2.858 58.914 56.048 0.012 0.000 1.327 536 H CB -0.434 29.343 29.762 0.025 0.000 1.383 536 H HN 0.524 nan 8.280 nan 0.000 0.508 537 Q N 0.649 120.468 119.800 0.032 0.000 2.096 537 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 537 Q C 2.641 178.600 176.000 -0.069 0.000 0.982 537 Q CA 1.933 57.722 55.803 -0.023 0.000 0.850 537 Q CB -1.306 27.451 28.738 0.031 0.000 0.901 537 Q HN 0.745 nan 8.270 nan 0.000 0.422 538 A N -0.443 122.346 122.820 -0.051 0.000 1.902 538 A HA 0.201 4.521 4.320 0.000 0.000 0.217 538 A C 2.417 179.955 177.584 -0.076 0.000 1.181 538 A CA 2.522 54.526 52.037 -0.055 0.000 0.623 538 A CB -1.070 17.902 19.000 -0.048 0.000 0.818 538 A HN 1.303 nan 8.150 nan 0.000 0.443 539 F N -0.354 119.535 119.950 -0.102 0.000 2.206 539 F HA -0.002 4.526 4.527 0.000 0.000 0.298 539 F C 2.201 177.925 175.800 -0.127 0.000 1.090 539 F CA 1.681 59.619 58.000 -0.102 0.000 1.323 539 F CB -0.904 38.042 39.000 -0.091 0.000 1.028 539 F HN 0.476 nan 8.300 nan 0.000 0.492 540 E N -0.376 119.693 120.200 -0.218 0.000 2.110 540 E HA -0.166 4.184 4.350 0.000 0.000 0.193 540 E C 2.290 178.837 176.600 -0.088 0.000 0.988 540 E CA 1.563 57.858 56.400 -0.176 0.000 0.804 540 E CB -0.365 29.186 29.700 -0.249 0.000 0.745 540 E HN 0.602 nan 8.360 nan 0.000 0.458 541 T N 0.260 114.768 114.554 -0.077 0.000 2.708 541 T HA -0.234 4.116 4.350 0.000 0.000 0.266 541 T C 2.150 176.826 174.700 -0.041 0.000 1.037 541 T CA 2.215 64.287 62.100 -0.047 0.000 1.146 541 T CB -0.316 68.528 68.868 -0.039 0.000 0.865 541 T HN 0.291 nan 8.240 nan 0.000 0.435 542 M N 1.085 120.658 119.600 -0.045 0.000 2.080 542 M HA 0.148 4.628 4.480 0.000 0.000 0.260 542 M C 2.502 178.784 176.300 -0.031 0.000 1.068 542 M CA 2.638 57.916 55.300 -0.036 0.000 1.109 542 M CB -2.441 30.135 32.600 -0.039 0.000 1.342 542 M HN 0.565 nan 8.290 nan 0.000 0.405 543 F N 0.662 120.593 119.950 -0.032 0.000 2.287 543 F HA 0.195 4.723 4.527 0.000 0.000 0.301 543 F C 1.580 177.365 175.800 -0.026 0.000 1.069 543 F CA 2.453 60.441 58.000 -0.020 0.000 1.372 543 F CB -2.575 36.423 39.000 -0.004 0.000 1.056 543 F HN 1.178 nan 8.300 nan 0.000 0.523 544 H N 0.000 119.054 119.070 -0.027 0.000 2.539 544 H HA 0.000 4.556 4.556 0.000 0.000 0.296 544 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 544 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 544 H HN 0.000 nan 8.280 nan 0.000 0.496