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 1fwm_1_B DATA FIRST_RESID 302 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQQSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 302 K HA 0.000 nan 4.320 nan 0.000 0.191 302 K C 0.000 176.651 176.600 0.086 0.000 0.988 302 K CA 0.000 56.340 56.287 0.088 0.000 0.838 302 K CB 0.000 32.536 32.500 0.061 0.000 1.064 303 Q N 0.068 119.935 119.800 0.112 0.000 2.079 303 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 303 Q C 1.845 177.926 176.000 0.135 0.000 0.974 303 Q CA 1.926 57.778 55.803 0.082 0.000 0.840 303 Q CB -0.362 28.354 28.738 -0.036 0.000 0.898 303 Q HN 0.358 nan 8.270 nan 0.000 0.430 304 Y N 0.549 120.898 120.300 0.082 0.000 2.163 304 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 304 Y C 1.630 177.509 175.900 -0.035 0.000 1.136 304 Y CA 1.066 59.171 58.100 0.009 0.000 1.147 304 Y CB -0.165 38.289 38.460 -0.011 0.000 0.987 304 Y HN 0.057 nan 8.280 nan 0.000 0.509 305 L N 0.743 121.932 121.223 -0.056 0.000 2.083 305 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 305 L C 2.397 179.178 176.870 -0.148 0.000 1.083 305 L CA 1.805 56.559 54.840 -0.142 0.000 0.752 305 L CB -0.926 41.125 42.059 -0.013 0.000 0.899 305 L HN 0.286 nan 8.230 nan 0.000 0.433 306 E N -0.946 119.206 120.200 -0.080 0.000 2.110 306 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 306 E C 2.119 178.645 176.600 -0.124 0.000 0.988 306 E CA 0.970 57.332 56.400 -0.063 0.000 0.804 306 E CB -0.121 29.576 29.700 -0.005 0.000 0.745 306 E HN 0.292 nan 8.360 nan 0.000 0.458 307 L N 0.368 121.474 121.223 -0.196 0.000 2.056 307 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 307 L C 2.087 178.768 176.870 -0.316 0.000 1.078 307 L CA 1.584 56.223 54.840 -0.335 0.000 0.749 307 L CB -0.243 41.592 42.059 -0.374 0.000 0.901 307 L HN 0.158 nan 8.230 nan 0.000 0.433 308 M N -1.059 118.327 119.600 -0.357 0.000 2.080 308 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 308 M C 2.348 178.543 176.300 -0.175 0.000 1.068 308 M CA 2.062 57.186 55.300 -0.293 0.000 1.109 308 M CB -0.323 32.073 32.600 -0.339 0.000 1.342 308 M HN 0.378 nan 8.290 nan 0.000 0.405 309 Q N 0.707 120.422 119.800 -0.143 0.000 2.170 309 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 309 Q C 1.777 177.736 176.000 -0.069 0.000 0.976 309 Q CA 1.725 57.480 55.803 -0.081 0.000 0.858 309 Q CB -0.175 28.530 28.738 -0.054 0.000 0.907 309 Q HN 0.360 nan 8.270 nan 0.000 0.433 310 K N -0.996 119.345 120.400 -0.098 0.000 2.097 310 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 310 K C 1.757 178.316 176.600 -0.068 0.000 1.050 310 K CA 1.269 57.508 56.287 -0.079 0.000 0.938 310 K CB 0.054 32.483 32.500 -0.117 0.000 0.718 310 K HN 0.147 nan 8.250 nan 0.000 0.442 311 V N 1.871 121.729 119.914 -0.094 0.000 2.343 311 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 311 V C 2.306 178.380 176.094 -0.035 0.000 1.051 311 V CA 1.542 63.806 62.300 -0.060 0.000 1.036 311 V CB -0.379 31.401 31.823 -0.072 0.000 0.654 311 V HN 0.323 nan 8.190 nan 0.000 0.451 312 L N -0.205 120.992 121.223 -0.043 0.000 2.083 312 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 312 L C 2.224 179.095 176.870 0.003 0.000 1.083 312 L CA 1.457 56.285 54.840 -0.020 0.000 0.752 312 L CB -0.580 41.464 42.059 -0.026 0.000 0.899 312 L HN 0.358 nan 8.230 nan 0.000 0.433 313 D N -0.459 119.939 120.400 -0.003 0.000 2.183 313 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 313 D C 1.752 178.057 176.300 0.008 0.000 0.962 313 D CA 1.000 55.004 54.000 0.006 0.000 0.849 313 D CB 0.235 41.037 40.800 0.003 0.000 0.978 313 D HN 0.378 nan 8.370 nan 0.000 0.488 314 E N 0.013 120.216 120.200 0.005 0.000 2.514 314 E HA 0.225 4.575 4.350 -0.000 0.000 0.215 314 E C 1.012 177.623 176.600 0.018 0.000 0.946 314 E CA -0.236 56.172 56.400 0.013 0.000 1.038 314 E CB 0.989 30.699 29.700 0.017 0.000 1.069 314 E HN 0.007 nan 8.360 nan 0.000 0.503 315 G N 1.232 110.040 108.800 0.012 0.000 2.474 315 G HA2 0.032 3.992 3.960 -0.000 0.000 0.233 315 G HA3 0.032 3.992 3.960 -0.000 0.000 0.233 315 G C -0.113 174.798 174.900 0.018 0.000 1.278 315 G CA 0.135 45.246 45.100 0.018 0.000 0.861 315 G HN -0.077 nan 8.290 nan 0.000 0.567 316 T N 1.115 115.682 114.554 0.021 0.000 2.859 316 T HA 0.339 4.689 4.350 -0.000 0.000 0.281 316 T C 0.238 174.941 174.700 0.004 0.000 1.005 316 T CA -0.233 61.874 62.100 0.013 0.000 1.025 316 T CB 1.563 70.439 68.868 0.013 0.000 0.977 316 T HN 0.579 nan 8.240 nan 0.000 0.458 317 Q N 2.616 122.416 119.800 0.001 0.000 2.293 317 Q HA 0.275 4.615 4.340 -0.000 0.000 0.263 317 Q C -0.751 175.241 176.000 -0.012 0.000 1.002 317 Q CA 0.462 56.263 55.803 -0.004 0.000 0.910 317 Q CB 0.232 28.971 28.738 0.001 0.000 1.185 317 Q HN 0.405 nan 8.270 nan 0.000 0.401 318 K N 3.048 123.433 120.400 -0.024 0.000 2.426 318 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 318 K C -1.010 175.570 176.600 -0.033 0.000 0.941 318 K CA -0.943 55.323 56.287 -0.034 0.000 0.808 318 K CB 1.628 34.095 32.500 -0.054 0.000 1.265 318 K HN 0.592 nan 8.250 nan 0.000 0.432 319 N N 2.975 121.662 118.700 -0.022 0.000 2.426 319 N HA 0.048 4.787 4.740 -0.000 0.000 0.275 319 N C -1.288 174.216 175.510 -0.010 0.000 1.019 319 N CA -0.197 52.849 53.050 -0.007 0.000 0.941 319 N CB 0.959 39.446 38.487 0.001 0.000 1.123 319 N HN 0.669 nan 8.380 nan 0.000 0.486 320 D N 2.641 123.046 120.400 0.007 0.000 2.442 320 D HA 0.149 4.789 4.640 -0.000 0.000 0.254 320 D C 1.190 177.521 176.300 0.052 0.000 1.069 320 D CA -0.562 53.449 54.000 0.018 0.000 1.017 320 D CB 1.206 42.017 40.800 0.019 0.000 1.172 320 D HN 0.689 nan 8.370 nan 0.000 0.561 321 R N -0.834 119.705 120.500 0.064 0.000 2.211 321 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 321 R C 1.446 177.794 176.300 0.080 0.000 1.144 321 R CA 1.656 57.800 56.100 0.073 0.000 0.992 321 R CB -0.839 29.514 30.300 0.089 0.000 0.869 321 R HN 0.429 nan 8.270 nan 0.000 0.462 322 T N -1.126 113.489 114.554 0.101 0.000 3.067 322 T HA 0.176 4.526 4.350 -0.000 0.000 0.257 322 T C 1.258 175.991 174.700 0.056 0.000 1.105 322 T CA 1.046 63.194 62.100 0.080 0.000 1.104 322 T CB -0.160 68.760 68.868 0.087 0.000 0.925 322 T HN 0.685 nan 8.240 nan 0.000 0.498 323 G N 0.170 109.007 108.800 0.061 0.000 2.176 323 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 323 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 323 G C 0.995 175.922 174.900 0.045 0.000 0.979 323 G CA 0.937 46.062 45.100 0.043 0.000 0.641 323 G HN 0.526 nan 8.290 nan 0.000 0.530 324 T N 0.136 114.733 114.554 0.072 0.000 2.851 324 T HA 0.427 4.777 4.350 -0.000 0.000 0.262 324 T C 1.580 176.329 174.700 0.082 0.000 1.043 324 T CA 1.986 64.132 62.100 0.075 0.000 1.140 324 T CB -0.160 68.769 68.868 0.100 0.000 0.872 324 T HN 2.212 nan 8.240 nan 0.000 0.446 325 G N -0.003 108.852 108.800 0.091 0.000 2.697 325 G HA2 0.175 4.135 3.960 -0.000 0.000 0.686 325 G HA3 0.175 4.135 3.960 -0.000 0.000 0.686 325 G C -0.562 174.348 174.900 0.017 0.000 1.179 325 G CA -0.441 44.684 45.100 0.040 0.000 0.765 325 G HN 0.388 nan 8.290 nan 0.000 0.649 326 T N 0.752 115.277 114.554 -0.048 0.000 2.894 326 T HA 0.653 5.003 4.350 -0.000 0.000 0.309 326 T C -0.551 174.117 174.700 -0.053 0.000 1.208 326 T CA -0.620 61.413 62.100 -0.111 0.000 1.016 326 T CB 1.304 70.007 68.868 -0.274 0.000 1.192 326 T HN 0.766 nan 8.240 nan 0.000 0.491 327 L N 2.890 124.095 121.223 -0.030 0.000 2.282 327 L HA 0.709 5.049 4.340 -0.000 0.000 0.288 327 L C -0.134 176.749 176.870 0.022 0.000 1.033 327 L CA -0.418 54.420 54.840 -0.002 0.000 0.807 327 L CB 1.633 43.693 42.059 0.001 0.000 1.209 327 L HN 0.573 nan 8.230 nan 0.000 0.423 328 S N 4.453 120.172 115.700 0.030 0.000 2.549 328 S HA 0.787 5.257 4.470 -0.000 0.000 0.280 328 S C -0.797 173.850 174.600 0.078 0.000 1.109 328 S CA -0.621 57.621 58.200 0.071 0.000 0.905 328 S CB 1.671 64.909 63.200 0.062 0.000 1.081 328 S HN 0.501 nan 8.310 nan 0.000 0.477 329 I N 0.213 120.850 120.570 0.111 0.000 3.042 329 I HA 0.794 4.964 4.170 -0.000 0.000 0.310 329 I C -1.686 174.564 176.117 0.222 0.000 1.117 329 I CA -1.104 60.272 61.300 0.128 0.000 1.003 329 I CB 1.990 40.035 38.000 0.074 0.000 1.228 329 I HN 0.580 nan 8.210 nan 0.000 0.443 330 F N 2.874 122.850 119.950 0.045 0.000 2.477 330 F HA 0.774 5.300 4.527 -0.000 0.000 0.335 330 F C 0.285 176.113 175.800 0.046 0.000 1.130 330 F CA -0.193 57.832 58.000 0.043 0.000 0.948 330 F CB 1.389 40.407 39.000 0.029 0.000 1.154 330 F HN 0.974 nan 8.300 nan 0.000 0.439 331 G N 5.372 113.825 108.800 -0.578 0.000 3.421 331 G HA2 0.005 3.965 3.960 -0.000 0.000 0.656 331 G HA3 0.005 3.965 3.960 -0.000 0.000 0.656 331 G C -1.504 173.330 174.900 -0.110 0.000 1.007 331 G CA -0.254 44.561 45.100 -0.475 0.000 0.811 331 G HN 1.180 nan 8.290 nan 0.000 0.433 332 H N 1.450 120.394 119.070 -0.210 0.000 3.037 332 H HA 0.712 5.268 4.556 -0.000 0.000 0.355 332 H C -1.097 174.192 175.328 -0.065 0.000 1.263 332 H CA -0.487 55.529 56.048 -0.053 0.000 1.129 332 H CB 2.496 32.324 29.762 0.108 0.000 1.861 332 H HN 0.738 nan 8.280 nan 0.000 0.546 333 Q N 3.529 122.999 119.800 -0.551 0.000 2.289 333 Q HA 0.472 4.812 4.340 -0.000 0.000 0.270 333 Q C -1.682 174.180 176.000 -0.230 0.000 1.038 333 Q CA -0.679 54.964 55.803 -0.267 0.000 0.812 333 Q CB 2.291 30.866 28.738 -0.272 0.000 1.300 333 Q HN 0.594 nan 8.270 nan 0.000 0.427 334 M N 2.401 122.011 119.600 0.016 0.000 2.530 334 M HA 0.577 5.057 4.480 -0.000 0.000 0.307 334 M C -0.953 175.174 176.300 -0.288 0.000 1.161 334 M CA -0.741 54.477 55.300 -0.136 0.000 0.903 334 M CB 2.806 35.380 32.600 -0.043 0.000 1.711 334 M HN 0.490 nan 8.290 nan 0.000 0.451 335 R N 1.725 121.928 120.500 -0.494 0.000 2.561 335 R HA 0.663 5.003 4.340 -0.000 0.000 0.297 335 R C -2.132 173.845 176.300 -0.539 0.000 0.969 335 R CA -0.347 55.526 56.100 -0.378 0.000 0.879 335 R CB 1.254 31.426 30.300 -0.213 0.000 1.178 335 R HN 0.599 nan 8.270 nan 0.000 0.445 336 F N 3.110 123.099 119.950 0.065 0.000 2.445 336 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 336 F C 0.383 176.236 175.800 0.089 0.000 1.125 336 F CA -0.970 57.086 58.000 0.094 0.000 0.983 336 F CB 1.480 40.572 39.000 0.154 0.000 1.198 336 F HN 0.386 nan 8.300 nan 0.000 0.436 337 N N 3.820 122.635 118.700 0.191 0.000 2.399 337 N HA 0.040 4.780 4.740 -0.000 0.000 0.259 337 N C 0.745 176.353 175.510 0.163 0.000 1.160 337 N CA -0.058 53.077 53.050 0.142 0.000 0.946 337 N CB 0.753 39.294 38.487 0.091 0.000 1.156 337 N HN 0.554 nan 8.380 nan 0.000 0.489 338 L N 3.062 124.381 121.223 0.159 0.000 2.450 338 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 338 L C 2.200 179.164 176.870 0.158 0.000 1.149 338 L CA 1.122 56.054 54.840 0.154 0.000 0.816 338 L CB -0.559 41.555 42.059 0.093 0.000 0.932 338 L HN 0.592 nan 8.230 nan 0.000 0.449 339 Q N -0.541 119.333 119.800 0.122 0.000 2.167 339 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 339 Q C 1.270 177.338 176.000 0.113 0.000 0.970 339 Q CA 1.043 56.913 55.803 0.112 0.000 0.855 339 Q CB -0.125 28.663 28.738 0.084 0.000 0.911 339 Q HN 0.520 nan 8.270 nan 0.000 0.438 340 D N 0.069 120.536 120.400 0.112 0.000 2.378 340 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 340 D C 0.741 177.109 176.300 0.114 0.000 1.012 340 D CA 0.906 54.968 54.000 0.103 0.000 0.905 340 D CB 0.275 41.135 40.800 0.101 0.000 0.895 340 D HN 0.281 nan 8.370 nan 0.000 0.532 341 G N -0.000 108.884 108.800 0.140 0.000 2.362 341 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.656 341 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.656 341 G C -1.172 173.834 174.900 0.177 0.000 1.376 341 G CA -1.163 44.029 45.100 0.153 0.000 0.971 341 G HN 0.030 nan 8.290 nan 0.000 0.636 342 F N 3.196 123.147 119.950 0.001 0.000 2.543 342 F HA 0.477 5.004 4.527 -0.000 0.000 0.375 342 F C -0.908 174.828 175.800 -0.107 0.000 1.075 342 F CA -1.333 56.630 58.000 -0.062 0.000 1.225 342 F CB 1.188 40.091 39.000 -0.162 0.000 1.099 342 F HN 0.217 nan 8.300 nan 0.000 0.561 343 P HA 0.046 nan 4.420 nan 0.000 0.226 343 P C -0.802 176.164 177.300 -0.556 0.000 1.783 343 P CA 0.004 62.790 63.100 -0.523 0.000 0.980 343 P CB 0.090 31.346 31.700 -0.741 0.000 1.967 344 L N 3.225 124.267 121.223 -0.302 0.000 2.264 344 L HA 0.215 4.555 4.340 -0.000 0.000 0.289 344 L C 0.336 177.096 176.870 -0.182 0.000 1.044 344 L CA -0.880 53.796 54.840 -0.274 0.000 0.807 344 L CB 1.403 43.297 42.059 -0.274 0.000 1.192 344 L HN -0.005 nan 8.230 nan 0.000 0.425 345 V N 2.396 122.172 119.914 -0.231 0.000 2.788 345 V HA 0.250 4.370 4.120 -0.000 0.000 0.307 345 V C 0.985 177.124 176.094 0.075 0.000 1.069 345 V CA 0.695 62.904 62.300 -0.152 0.000 1.173 345 V CB 0.459 32.071 31.823 -0.352 0.000 0.925 345 V HN 1.003 nan 8.190 nan 0.000 0.492 346 T N -1.171 113.445 114.554 0.104 0.000 2.985 346 T HA 0.024 4.374 4.350 -0.000 0.000 0.254 346 T C 1.233 176.008 174.700 0.126 0.000 1.021 346 T CA 0.566 62.763 62.100 0.161 0.000 0.957 346 T CB -0.406 68.564 68.868 0.171 0.000 1.047 346 T HN 1.003 nan 8.240 nan 0.000 0.511 347 T N 0.704 115.276 114.554 0.029 0.000 3.160 347 T HA 0.208 4.558 4.350 -0.000 0.000 0.257 347 T C 0.343 175.006 174.700 -0.062 0.000 1.147 347 T CA -0.124 61.907 62.100 -0.115 0.000 1.064 347 T CB -0.671 68.124 68.868 -0.122 0.000 0.949 347 T HN 0.818 nan 8.240 nan 0.000 0.526 348 K N -0.044 120.355 120.400 -0.001 0.000 2.589 348 K HA 0.377 4.697 4.320 -0.000 0.000 0.265 348 K C -1.178 175.416 176.600 -0.010 0.000 0.935 348 K CA -1.077 55.209 56.287 -0.003 0.000 0.850 348 K CB 1.499 33.967 32.500 -0.053 0.000 1.372 348 K HN 0.007 nan 8.250 nan 0.000 0.420 349 R N 2.547 123.029 120.500 -0.030 0.000 2.449 349 R HA 0.227 4.567 4.340 -0.000 0.000 0.296 349 R C -1.081 175.140 176.300 -0.133 0.000 1.047 349 R CA -0.140 55.919 56.100 -0.069 0.000 1.018 349 R CB 0.337 30.564 30.300 -0.122 0.000 0.962 349 R HN 0.697 nan 8.270 nan 0.000 0.428 350 C N 3.491 122.760 119.300 -0.051 0.000 2.391 350 C HA 0.353 4.813 4.460 -0.000 0.000 0.339 350 C C -0.572 174.257 174.990 -0.268 0.000 1.205 350 C CA -0.688 58.233 59.018 -0.163 0.000 1.937 350 C CB 0.926 28.584 27.740 -0.137 0.000 2.341 350 C HN 0.842 nan 8.230 nan 0.000 0.516 351 H N 1.808 120.898 119.070 0.034 0.000 2.741 351 H HA 0.210 4.766 4.556 -0.000 0.000 0.282 351 H C 0.738 176.021 175.328 -0.074 0.000 1.122 351 H CA -0.460 55.605 56.048 0.029 0.000 1.293 351 H CB 0.636 30.445 29.762 0.078 0.000 1.415 351 H HN 0.517 nan 8.280 nan 0.000 0.472 352 L N 2.990 124.213 121.223 0.000 0.000 2.275 352 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 352 L C 2.492 179.388 176.870 0.043 0.000 1.119 352 L CA 1.308 56.097 54.840 -0.084 0.000 0.790 352 L CB -0.374 41.613 42.059 -0.119 0.000 0.919 352 L HN 0.560 nan 8.230 nan 0.000 0.443 353 R N -0.956 119.645 120.500 0.168 0.000 2.070 353 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 353 R C 2.154 178.533 176.300 0.130 0.000 1.137 353 R CA 1.939 58.145 56.100 0.176 0.000 0.945 353 R CB -0.216 30.111 30.300 0.045 0.000 0.845 353 R HN 0.512 nan 8.270 nan 0.000 0.430 354 S N 0.544 116.313 115.700 0.115 0.000 2.406 354 S HA -0.067 4.402 4.470 -0.000 0.000 0.228 354 S C 2.025 176.690 174.600 0.109 0.000 1.020 354 S CA 1.035 59.339 58.200 0.173 0.000 0.965 354 S CB -0.279 63.116 63.200 0.324 0.000 0.798 354 S HN 0.314 nan 8.310 nan 0.000 0.488 355 I N 1.428 121.894 120.570 -0.174 0.000 2.252 355 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 355 I C 2.207 178.202 176.117 -0.203 0.000 1.102 355 I CA 1.265 62.330 61.300 -0.392 0.000 1.385 355 I CB -0.378 37.248 38.000 -0.623 0.000 1.064 355 I HN 0.236 nan 8.210 nan 0.000 0.414 356 I N -0.104 120.377 120.570 -0.148 0.000 2.286 356 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 356 I C 2.431 178.501 176.117 -0.079 0.000 1.104 356 I CA 1.451 62.638 61.300 -0.188 0.000 1.397 356 I CB -0.489 37.415 38.000 -0.160 0.000 1.072 356 I HN 0.208 nan 8.210 nan 0.000 0.417 357 H N 0.041 119.164 119.070 0.088 0.000 2.423 357 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 357 H C 2.201 177.632 175.328 0.171 0.000 1.075 357 H CA 1.483 57.639 56.048 0.181 0.000 1.342 357 H CB 0.122 29.929 29.762 0.075 0.000 1.395 357 H HN 0.307 nan 8.280 nan 0.000 0.530 358 E N 0.425 120.710 120.200 0.141 0.000 2.031 358 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 358 E C 2.022 178.409 176.600 -0.356 0.000 0.994 358 E CA 0.931 57.313 56.400 -0.030 0.000 0.800 358 E CB -0.051 29.651 29.700 0.004 0.000 0.752 358 E HN 0.268 nan 8.360 nan 0.000 0.447 359 L N 1.180 122.242 121.223 -0.269 0.000 2.042 359 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 359 L C 2.210 179.095 176.870 0.025 0.000 1.076 359 L CA 1.583 56.322 54.840 -0.169 0.000 0.749 359 L CB -0.513 41.475 42.059 -0.118 0.000 0.893 359 L HN 0.231 nan 8.230 nan 0.000 0.432 360 L N -2.327 118.941 121.223 0.075 0.000 2.141 360 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 360 L C 2.361 179.302 176.870 0.118 0.000 1.094 360 L CA 1.285 56.219 54.840 0.156 0.000 0.763 360 L CB -0.760 41.432 42.059 0.223 0.000 0.908 360 L HN 0.515 nan 8.230 nan 0.000 0.437 361 W N 0.770 121.986 121.300 -0.140 0.000 2.358 361 W HA -0.208 4.453 4.660 0.001 0.000 0.303 361 W C 2.259 178.752 176.519 -0.045 0.000 1.208 361 W CA 1.166 58.370 57.345 -0.236 0.000 1.274 361 W CB -0.361 29.014 29.460 -0.142 0.000 1.138 361 W HN -0.017 nan 8.180 nan 0.000 0.515 362 F N 0.600 120.454 119.950 -0.160 0.000 2.069 362 F HA -0.194 4.333 4.527 0.000 0.000 0.298 362 F C 2.362 178.091 175.800 -0.118 0.000 1.113 362 F CA 1.370 59.118 58.000 -0.421 0.000 1.214 362 F CB -1.581 37.082 39.000 -0.562 0.000 0.978 362 F HN -0.153 nan 8.300 nan 0.000 0.474 363 L N -0.714 120.725 121.223 0.361 0.000 2.261 363 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 363 L C 2.124 179.195 176.870 0.335 0.000 1.114 363 L CA 1.023 56.148 54.840 0.475 0.000 0.777 363 L CB -0.602 41.736 42.059 0.465 0.000 0.910 363 L HN 0.137 nan 8.230 nan 0.000 0.440 364 Q N -0.153 119.717 119.800 0.117 0.000 2.432 364 Q HA 0.085 4.425 4.340 -0.000 0.000 0.205 364 Q C 1.410 177.356 176.000 -0.090 0.000 0.945 364 Q CA 0.753 56.551 55.803 -0.008 0.000 0.924 364 Q CB 0.224 28.915 28.738 -0.079 0.000 1.016 364 Q HN 0.463 nan 8.270 nan 0.000 0.503 365 G N 0.874 109.612 108.800 -0.104 0.000 2.160 365 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 365 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 365 G C -0.446 174.301 174.900 -0.255 0.000 1.022 365 G CA 0.292 45.300 45.100 -0.152 0.000 0.741 365 G HN 0.362 nan 8.290 nan 0.000 0.508 366 D N 0.001 120.164 120.400 -0.395 0.000 2.225 366 D HA 0.601 5.241 4.640 -0.000 0.000 0.248 366 D C 1.550 177.446 176.300 -0.672 0.000 1.096 366 D CA 0.448 54.210 54.000 -0.397 0.000 0.863 366 D CB 0.986 41.645 40.800 -0.236 0.000 1.156 366 D HN 0.260 nan 8.370 nan 0.000 0.450 367 T N 0.154 114.539 114.554 -0.282 0.000 3.084 367 T HA 0.185 4.535 4.350 -0.000 0.000 0.270 367 T C 0.386 175.192 174.700 0.178 0.000 1.008 367 T CA -0.667 61.309 62.100 -0.206 0.000 0.900 367 T CB -0.169 68.582 68.868 -0.195 0.000 1.084 367 T HN 0.245 nan 8.240 nan 0.000 0.538 368 N N 1.969 120.847 118.700 0.298 0.000 2.408 368 N HA 0.241 4.981 4.740 -0.000 0.000 0.280 368 N C 0.862 176.556 175.510 0.307 0.000 1.002 368 N CA -0.525 52.677 53.050 0.252 0.000 0.907 368 N CB 1.552 40.126 38.487 0.144 0.000 1.161 368 N HN 0.296 nan 8.380 nan 0.000 0.488 369 I N 2.210 122.814 120.570 0.056 0.000 3.241 369 I HA 0.056 4.226 4.170 -0.000 0.000 0.280 369 I C 1.808 177.704 176.117 -0.367 0.000 1.320 369 I CA 0.443 61.565 61.300 -0.297 0.000 1.413 369 I CB -0.870 36.915 38.000 -0.359 0.000 1.060 369 I HN 0.437 nan 8.210 nan 0.000 0.500 370 A N 1.387 124.134 122.820 -0.122 0.000 1.873 370 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 370 A C 2.349 179.917 177.584 -0.026 0.000 1.193 370 A CA 2.096 54.099 52.037 -0.057 0.000 0.629 370 A CB -1.402 17.629 19.000 0.052 0.000 0.826 370 A HN 0.677 nan 8.150 nan 0.000 0.447 371 Y N 0.512 120.769 120.300 -0.071 0.000 2.256 371 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 371 Y C 1.834 177.623 175.900 -0.186 0.000 1.155 371 Y CA 1.851 59.917 58.100 -0.056 0.000 1.203 371 Y CB -0.274 38.239 38.460 0.087 0.000 0.980 371 Y HN 0.220 nan 8.280 nan 0.000 0.530 372 L N -0.889 120.137 121.223 -0.327 0.000 2.141 372 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 372 L C 2.289 178.993 176.870 -0.278 0.000 1.094 372 L CA 1.413 55.996 54.840 -0.428 0.000 0.763 372 L CB -0.640 41.121 42.059 -0.498 0.000 0.908 372 L HN 0.370 nan 8.230 nan 0.000 0.437 373 H N -0.387 118.525 119.070 -0.264 0.000 2.363 373 H HA -0.108 4.448 4.556 0.000 0.000 0.301 373 H C 1.989 177.170 175.328 -0.246 0.000 1.074 373 H CA 0.747 56.673 56.048 -0.204 0.000 1.354 373 H CB 0.309 29.998 29.762 -0.122 0.000 1.397 373 H HN 0.343 nan 8.280 nan 0.000 0.516 374 E N 0.635 120.749 120.200 -0.143 0.000 2.219 374 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 374 E C 0.637 177.043 176.600 -0.324 0.000 0.998 374 E CA 1.107 57.383 56.400 -0.208 0.000 0.818 374 E CB -0.053 29.512 29.700 -0.225 0.000 0.741 374 E HN 0.528 nan 8.360 nan 0.000 0.477 375 N N -0.155 118.249 118.700 -0.493 0.000 2.234 375 N HA 0.116 4.856 4.740 -0.000 0.000 0.227 375 N C -0.833 174.404 175.510 -0.454 0.000 1.151 375 N CA -0.076 52.596 53.050 -0.629 0.000 0.865 375 N CB 0.604 38.295 38.487 -1.327 0.000 1.066 375 N HN 0.079 nan 8.380 nan 0.000 0.515 376 N N -0.685 117.845 118.700 -0.284 0.000 2.741 376 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 376 N C -0.978 174.441 175.510 -0.152 0.000 1.115 376 N CA 0.468 53.402 53.050 -0.194 0.000 0.724 376 N CB -0.834 37.544 38.487 -0.182 0.000 1.090 376 N HN 0.137 nan 8.380 nan 0.000 0.558 377 V N 0.424 120.251 119.914 -0.145 0.000 2.370 377 V HA 0.564 4.684 4.120 -0.000 0.000 0.283 377 V C 1.123 177.233 176.094 0.027 0.000 1.023 377 V CA 0.502 62.765 62.300 -0.062 0.000 0.857 377 V CB 1.566 33.351 31.823 -0.063 0.000 0.985 377 V HN 0.289 nan 8.190 nan 0.000 0.443 378 T N 4.437 119.020 114.554 0.048 0.000 3.129 378 T HA 0.118 4.468 4.350 -0.000 0.000 0.267 378 T C 1.411 176.169 174.700 0.095 0.000 1.018 378 T CA 0.474 62.634 62.100 0.100 0.000 0.903 378 T CB -0.083 68.807 68.868 0.037 0.000 1.067 378 T HN 0.825 nan 8.240 nan 0.000 0.549 379 I N -2.035 118.579 120.570 0.074 0.000 2.530 379 I HA 0.084 4.254 4.170 -0.000 0.000 0.257 379 I C 1.049 177.177 176.117 0.018 0.000 1.179 379 I CA 0.284 61.578 61.300 -0.009 0.000 1.440 379 I CB -1.645 36.279 38.000 -0.126 0.000 1.087 379 I HN 0.367 nan 8.210 nan 0.000 0.440 380 W N 1.102 122.489 121.300 0.145 0.000 3.127 380 W HA 0.195 4.855 4.660 0.000 0.000 0.344 380 W C 1.657 178.336 176.519 0.265 0.000 1.151 380 W CA -0.285 57.229 57.345 0.281 0.000 1.765 380 W CB 0.043 29.567 29.460 0.107 0.000 1.085 380 W HN 0.046 nan 8.180 nan 0.000 0.596 381 D N 1.187 121.776 120.400 0.315 0.000 2.126 381 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 381 D C 1.990 178.355 176.300 0.108 0.000 1.001 381 D CA 1.855 55.978 54.000 0.206 0.000 0.841 381 D CB -0.454 40.434 40.800 0.147 0.000 0.949 381 D HN 0.355 nan 8.370 nan 0.000 0.446 382 E N -0.613 119.534 120.200 -0.090 0.000 2.526 382 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 382 E C 0.869 177.212 176.600 -0.428 0.000 1.091 382 E CA 0.362 56.546 56.400 -0.360 0.000 0.880 382 E CB -0.324 28.976 29.700 -0.668 0.000 0.873 382 E HN 0.552 nan 8.360 nan 0.000 0.527 383 W N 0.519 121.915 121.300 0.160 0.000 2.725 383 W HA 0.446 5.106 4.660 0.000 0.000 0.336 383 W C 0.480 177.114 176.519 0.192 0.000 1.012 383 W CA -0.474 56.987 57.345 0.193 0.000 1.566 383 W CB 0.521 30.158 29.460 0.295 0.000 1.068 383 W HN -0.012 nan 8.180 nan 0.000 0.546 384 A N 2.147 125.181 122.820 0.357 0.000 2.351 384 A HA 0.308 4.628 4.320 -0.000 0.000 0.257 384 A C 0.343 178.020 177.584 0.155 0.000 1.087 384 A CA -0.028 52.154 52.037 0.243 0.000 0.798 384 A CB 0.273 19.387 19.000 0.191 0.000 1.033 384 A HN 0.148 nan 8.150 nan 0.000 0.488 385 D N 0.159 120.632 120.400 0.122 0.000 2.398 385 D HA 0.015 4.655 4.640 -0.000 0.000 0.264 385 D C 0.839 177.180 176.300 0.069 0.000 1.263 385 D CA -0.027 54.024 54.000 0.086 0.000 1.037 385 D CB 0.060 40.903 40.800 0.070 0.000 1.101 385 D HN 0.642 nan 8.370 nan 0.000 0.551 386 E N -1.140 119.091 120.200 0.052 0.000 2.267 386 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 386 E C 0.707 177.335 176.600 0.047 0.000 0.998 386 E CA 1.083 57.510 56.400 0.044 0.000 0.830 386 E CB -0.138 29.581 29.700 0.033 0.000 0.751 386 E HN 0.451 nan 8.360 nan 0.000 0.491 387 N N -1.370 117.359 118.700 0.048 0.000 2.280 387 N HA 0.140 4.880 4.740 -0.000 0.000 0.192 387 N C 0.501 176.042 175.510 0.052 0.000 1.109 387 N CA 0.507 53.585 53.050 0.046 0.000 0.855 387 N CB 1.417 39.927 38.487 0.039 0.000 0.974 387 N HN 0.195 nan 8.380 nan 0.000 0.482 388 G N 0.272 109.108 108.800 0.061 0.000 2.130 388 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 388 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 388 G C -0.927 174.018 174.900 0.074 0.000 0.999 388 G CA -0.402 44.731 45.100 0.055 0.000 0.686 388 G HN 0.223 nan 8.290 nan 0.000 0.515 389 D N -0.384 120.064 120.400 0.081 0.000 2.175 389 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 389 D C 1.413 177.775 176.300 0.104 0.000 1.047 389 D CA -0.376 53.672 54.000 0.080 0.000 0.883 389 D CB 1.584 42.414 40.800 0.050 0.000 1.180 389 D HN 0.122 nan 8.370 nan 0.000 0.438 390 L N 0.905 122.184 121.223 0.092 0.000 2.731 390 L HA 0.292 4.632 4.340 -0.000 0.000 0.240 390 L C 1.259 178.147 176.870 0.029 0.000 1.120 390 L CA 0.044 54.948 54.840 0.105 0.000 0.913 390 L CB 0.183 42.298 42.059 0.093 0.000 1.213 390 L HN 0.651 nan 8.230 nan 0.000 0.515 391 G N 0.821 109.614 108.800 -0.012 0.000 2.582 391 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.222 391 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.222 391 G C -2.770 172.060 174.900 -0.117 0.000 1.311 391 G CA -0.824 44.242 45.100 -0.056 0.000 0.915 391 G HN -0.084 nan 8.290 nan 0.000 0.528 392 P HA 0.392 nan 4.420 nan 0.000 0.220 392 P C 0.789 177.928 177.300 -0.268 0.000 1.806 392 P CA 0.139 63.120 63.100 -0.198 0.000 0.976 392 P CB 0.059 31.641 31.700 -0.197 0.000 1.952 393 V N -1.848 117.884 119.914 -0.303 0.000 3.665 393 V HA 0.157 4.276 4.120 -0.000 0.000 0.279 393 V C 1.389 177.171 176.094 -0.521 0.000 1.000 393 V CA -0.280 61.756 62.300 -0.440 0.000 0.935 393 V CB -0.787 30.792 31.823 -0.406 0.000 1.240 393 V HN 0.112 nan 8.190 nan 0.000 0.418 394 Y N 1.455 121.430 120.300 -0.543 0.000 1.987 394 Y HA -0.329 4.221 4.550 -0.000 0.000 0.222 394 Y C 2.773 178.069 175.900 -1.007 0.000 1.222 394 Y CA 3.022 60.546 58.100 -0.959 0.000 1.007 394 Y CB -1.852 35.579 38.460 -1.715 0.000 0.811 394 Y HN 0.775 nan 8.280 nan 0.000 0.530 395 G N -0.640 107.690 108.800 -0.784 0.000 2.513 395 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 395 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 395 G C 1.785 176.529 174.900 -0.261 0.000 1.160 395 G CA 1.526 46.307 45.100 -0.531 0.000 0.767 395 G HN 0.226 nan 8.290 nan 0.000 0.571 396 K N 0.080 120.321 120.400 -0.264 0.000 2.026 396 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 396 K C 2.688 179.277 176.600 -0.017 0.000 1.048 396 K CA 1.303 57.504 56.287 -0.143 0.000 0.929 396 K CB -0.372 32.024 32.500 -0.174 0.000 0.713 396 K HN 0.257 nan 8.250 nan 0.000 0.439 397 Q N -0.893 118.902 119.800 -0.009 0.000 2.167 397 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 397 Q C 2.086 178.358 176.000 0.453 0.000 0.970 397 Q CA 1.078 56.995 55.803 0.191 0.000 0.855 397 Q CB -0.390 28.451 28.738 0.171 0.000 0.911 397 Q HN 0.366 nan 8.270 nan 0.000 0.438 398 W N 1.154 122.528 121.300 0.122 0.000 2.381 398 W HA -0.046 4.614 4.660 -0.000 0.000 0.301 398 W C 2.103 178.711 176.519 0.149 0.000 1.205 398 W CA 0.600 58.042 57.345 0.161 0.000 1.285 398 W CB -0.230 29.332 29.460 0.171 0.000 1.133 398 W HN 0.111 nan 8.180 nan 0.000 0.521 399 R N -0.757 119.943 120.500 0.334 0.000 2.189 399 R HA 0.292 4.632 4.340 -0.000 0.000 0.203 399 R C 0.372 176.749 176.300 0.130 0.000 1.012 399 R CA 0.915 57.127 56.100 0.188 0.000 1.015 399 R CB -0.504 29.840 30.300 0.074 0.000 0.938 399 R HN -0.005 nan 8.270 nan 0.000 0.472 400 A N 0.401 123.316 122.820 0.158 0.000 3.422 400 A HA 0.134 4.454 4.320 -0.000 0.000 0.271 400 A C -1.247 176.553 177.584 0.361 0.000 1.104 400 A CA -0.697 51.458 52.037 0.197 0.000 0.899 400 A CB -0.121 18.846 19.000 -0.055 0.000 1.309 400 A HN 0.303 nan 8.150 nan 0.000 0.580 401 W N 4.614 126.006 121.300 0.152 0.000 2.469 401 W HA 0.270 4.929 4.660 -0.000 0.000 0.321 401 W C -2.809 173.749 176.519 0.067 0.000 1.415 401 W CA -1.589 55.813 57.345 0.097 0.000 1.308 401 W CB 0.775 30.271 29.460 0.060 0.000 1.368 401 W HN 0.370 nan 8.180 nan 0.000 0.546 402 P HA 0.041 nan 4.420 nan 0.000 0.282 402 P C 0.034 177.315 177.300 -0.032 0.000 1.262 402 P CA 0.209 63.201 63.100 -0.181 0.000 0.773 402 P CB 1.117 32.683 31.700 -0.223 0.000 0.879 403 T N 0.945 115.485 114.554 -0.024 0.000 2.899 403 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 403 T C -1.735 172.955 174.700 -0.018 0.000 1.004 403 T CA -1.913 60.224 62.100 0.061 0.000 1.043 403 T CB 0.270 69.161 68.868 0.039 0.000 1.013 403 T HN 0.126 nan 8.240 nan 0.000 0.518 404 P HA -0.018 nan 4.420 nan 0.000 0.225 404 P C 0.843 178.130 177.300 -0.021 0.000 1.148 404 P CA 0.768 63.862 63.100 -0.009 0.000 0.779 404 P CB 0.014 31.721 31.700 0.012 0.000 0.780 405 D N -2.393 117.995 120.400 -0.021 0.000 2.342 405 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 405 D C 1.256 177.534 176.300 -0.037 0.000 1.101 405 D CA 0.428 54.415 54.000 -0.022 0.000 0.837 405 D CB -0.137 40.657 40.800 -0.009 0.000 0.938 405 D HN 0.194 nan 8.370 nan 0.000 0.508 406 G N 1.231 109.988 108.800 -0.071 0.000 2.258 406 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 406 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 406 G C 0.627 175.437 174.900 -0.151 0.000 1.006 406 G CA -0.117 44.927 45.100 -0.094 0.000 0.620 406 G HN 0.395 nan 8.290 nan 0.000 0.511 407 R N 0.047 120.476 120.500 -0.118 0.000 2.783 407 R HA 0.599 4.939 4.340 -0.000 0.000 0.276 407 R C -0.130 176.015 176.300 -0.258 0.000 1.223 407 R CA -0.082 55.968 56.100 -0.084 0.000 1.173 407 R CB 0.237 30.532 30.300 -0.008 0.000 1.157 407 R HN 0.429 nan 8.270 nan 0.000 0.600 408 H N -0.198 118.909 119.070 0.061 0.000 2.894 408 H HA 0.350 4.906 4.556 0.000 0.000 0.367 408 H C -0.784 174.599 175.328 0.092 0.000 1.144 408 H CA -0.614 55.486 56.048 0.086 0.000 1.180 408 H CB 1.776 31.571 29.762 0.055 0.000 1.758 408 H HN 0.196 nan 8.280 nan 0.000 0.541 409 I N 2.377 123.102 120.570 0.257 0.000 2.406 409 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 409 I C 0.243 176.468 176.117 0.180 0.000 0.999 409 I CA -0.543 60.855 61.300 0.163 0.000 1.124 409 I CB 1.598 39.644 38.000 0.076 0.000 1.289 409 I HN 0.526 nan 8.210 nan 0.000 0.441 410 D N 6.165 126.640 120.400 0.125 0.000 2.479 410 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 410 D C 0.960 177.327 176.300 0.111 0.000 1.131 410 D CA -0.152 53.927 54.000 0.131 0.000 0.916 410 D CB 0.887 41.748 40.800 0.102 0.000 1.022 410 D HN 0.460 nan 8.370 nan 0.000 0.515 411 Q N 2.050 121.915 119.800 0.108 0.000 2.170 411 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 411 Q C 1.449 177.467 176.000 0.030 0.000 0.976 411 Q CA 0.972 56.786 55.803 0.018 0.000 0.858 411 Q CB 0.318 29.029 28.738 -0.045 0.000 0.907 411 Q HN 0.503 nan 8.270 nan 0.000 0.433 412 I N 0.348 120.998 120.570 0.134 0.000 2.202 412 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 412 I C 2.221 178.430 176.117 0.154 0.000 1.091 412 I CA 1.506 62.903 61.300 0.162 0.000 1.368 412 I CB -0.961 37.261 38.000 0.370 0.000 1.058 412 I HN 0.092 nan 8.210 nan 0.000 0.410 413 T N -0.100 114.599 114.554 0.241 0.000 2.746 413 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 413 T C 1.983 176.729 174.700 0.076 0.000 1.039 413 T CA 2.128 64.344 62.100 0.193 0.000 1.142 413 T CB -0.533 68.455 68.868 0.200 0.000 0.866 413 T HN 0.589 nan 8.240 nan 0.000 0.444 414 T N 0.470 115.052 114.554 0.046 0.000 2.821 414 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 414 T C 2.032 176.717 174.700 -0.025 0.000 1.046 414 T CA 0.906 63.008 62.100 0.003 0.000 1.139 414 T CB -0.771 68.085 68.868 -0.019 0.000 0.871 414 T HN 0.170 nan 8.240 nan 0.000 0.454 415 V N 1.326 121.218 119.914 -0.036 0.000 2.343 415 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 415 V C 2.776 178.805 176.094 -0.108 0.000 1.051 415 V CA 1.228 63.486 62.300 -0.070 0.000 1.036 415 V CB -0.676 31.104 31.823 -0.070 0.000 0.654 415 V HN 0.419 nan 8.190 nan 0.000 0.451 416 L N 0.307 121.474 121.223 -0.093 0.000 2.042 416 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 416 L C 2.125 178.955 176.870 -0.067 0.000 1.076 416 L CA 2.206 56.984 54.840 -0.103 0.000 0.749 416 L CB -1.603 40.412 42.059 -0.073 0.000 0.893 416 L HN 0.479 nan 8.230 nan 0.000 0.432 417 N N -1.293 117.385 118.700 -0.036 0.000 2.270 417 N HA -0.177 4.563 4.740 -0.000 0.000 0.181 417 N C 1.691 177.180 175.510 -0.036 0.000 1.016 417 N CA 0.629 53.664 53.050 -0.025 0.000 0.870 417 N CB 0.100 38.583 38.487 -0.006 0.000 0.979 417 N HN 0.469 nan 8.380 nan 0.000 0.431 418 Q N 0.506 120.280 119.800 -0.044 0.000 2.083 418 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 418 Q C 1.994 177.962 176.000 -0.053 0.000 0.969 418 Q CA 0.781 56.558 55.803 -0.043 0.000 0.838 418 Q CB 0.046 28.760 28.738 -0.040 0.000 0.900 418 Q HN 0.407 nan 8.270 nan 0.000 0.436 419 L N 0.504 121.681 121.223 -0.077 0.000 2.131 419 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 419 L C 2.170 179.000 176.870 -0.067 0.000 1.092 419 L CA 1.278 56.066 54.840 -0.087 0.000 0.759 419 L CB -0.196 41.778 42.059 -0.142 0.000 0.903 419 L HN 0.154 nan 8.230 nan 0.000 0.435 420 K N -0.218 120.147 120.400 -0.058 0.000 2.098 420 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 420 K C 1.576 178.155 176.600 -0.034 0.000 1.051 420 K CA 1.356 57.618 56.287 -0.043 0.000 0.957 420 K CB 0.016 32.495 32.500 -0.035 0.000 0.738 420 K HN 0.278 nan 8.250 nan 0.000 0.447 421 N N 0.070 118.751 118.700 -0.032 0.000 2.388 421 N HA -0.050 4.690 4.740 -0.000 0.000 0.176 421 N C -0.400 175.093 175.510 -0.028 0.000 1.062 421 N CA 0.547 53.581 53.050 -0.026 0.000 0.895 421 N CB 0.627 39.102 38.487 -0.020 0.000 1.018 421 N HN 0.004 nan 8.380 nan 0.000 0.456 422 D N -0.442 119.938 120.400 -0.034 0.000 2.968 422 D HA 0.148 4.788 4.640 -0.000 0.000 0.301 422 D C -2.021 174.253 176.300 -0.043 0.000 1.226 422 D CA -1.775 52.204 54.000 -0.034 0.000 0.746 422 D CB 0.819 41.602 40.800 -0.029 0.000 1.278 422 D HN -0.065 nan 8.370 nan 0.000 0.544 423 P HA -0.101 nan 4.420 nan 0.000 0.219 423 P C 0.509 177.755 177.300 -0.091 0.000 1.146 423 P CA 0.844 63.903 63.100 -0.069 0.000 0.808 423 P CB 0.488 32.145 31.700 -0.071 0.000 0.779 424 D N -0.237 120.115 120.400 -0.080 0.000 2.363 424 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 424 D C 0.934 177.198 176.300 -0.061 0.000 0.994 424 D CA 0.445 54.390 54.000 -0.091 0.000 0.890 424 D CB -0.249 40.512 40.800 -0.065 0.000 0.906 424 D HN 0.148 nan 8.370 nan 0.000 0.530 425 S N 0.259 115.935 115.700 -0.041 0.000 2.558 425 S HA -0.029 4.441 4.470 -0.000 0.000 0.291 425 S C 1.145 175.751 174.600 0.009 0.000 1.306 425 S CA 0.012 58.202 58.200 -0.016 0.000 1.056 425 S CB 0.674 63.865 63.200 -0.015 0.000 0.836 425 S HN 0.119 nan 8.310 nan 0.000 0.504 426 R N 1.751 122.265 120.500 0.023 0.000 2.393 426 R HA 0.165 4.505 4.340 -0.000 0.000 0.244 426 R C 0.664 176.989 176.300 0.041 0.000 0.920 426 R CA 0.040 56.173 56.100 0.055 0.000 1.076 426 R CB 0.202 30.533 30.300 0.051 0.000 1.119 426 R HN 0.637 nan 8.270 nan 0.000 0.524 427 R N 0.422 120.932 120.500 0.016 0.000 2.727 427 R HA 0.298 4.638 4.340 -0.000 0.000 0.410 427 R C -0.477 175.805 176.300 -0.031 0.000 1.101 427 R CA -0.285 55.810 56.100 -0.009 0.000 1.045 427 R CB -0.001 30.286 30.300 -0.022 0.000 1.380 427 R HN 0.024 nan 8.270 nan 0.000 0.587 428 I N 2.328 122.901 120.570 0.005 0.000 2.243 428 I HA 0.244 4.414 4.170 -0.000 0.000 0.297 428 I C -0.233 175.868 176.117 -0.027 0.000 1.161 428 I CA -0.021 61.292 61.300 0.021 0.000 1.298 428 I CB 0.123 38.189 38.000 0.110 0.000 1.475 428 I HN 0.243 nan 8.210 nan 0.000 0.561 429 I N 5.134 125.602 120.570 -0.169 0.000 2.689 429 I HA 0.476 4.646 4.170 -0.000 0.000 0.299 429 I C -0.652 175.132 176.117 -0.554 0.000 1.059 429 I CA -0.934 60.124 61.300 -0.404 0.000 1.055 429 I CB 2.793 40.526 38.000 -0.445 0.000 1.243 429 I HN -0.016 nan 8.210 nan 0.000 0.425 430 V N 3.658 123.014 119.914 -0.930 0.000 2.483 430 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 430 V C -0.434 175.165 176.094 -0.824 0.000 1.027 430 V CA -0.453 61.276 62.300 -0.953 0.000 0.855 430 V CB 1.742 32.639 31.823 -1.542 0.000 0.995 430 V HN 0.732 nan 8.190 nan 0.000 0.424 431 S N 3.199 118.677 115.700 -0.370 0.000 2.502 431 S HA 0.745 5.215 4.470 -0.000 0.000 0.304 431 S C 0.520 175.378 174.600 0.430 0.000 1.097 431 S CA 0.241 58.434 58.200 -0.012 0.000 1.045 431 S CB 1.895 65.112 63.200 0.027 0.000 1.019 431 S HN 0.998 nan 8.310 nan 0.000 0.481 432 A N 4.403 127.558 122.820 0.559 0.000 2.390 432 A HA 0.270 4.590 4.320 -0.000 0.000 0.232 432 A C 0.381 178.192 177.584 0.377 0.000 1.233 432 A CA -0.483 51.848 52.037 0.491 0.000 0.907 432 A CB 0.013 19.278 19.000 0.443 0.000 0.967 432 A HN 0.859 nan 8.150 nan 0.000 0.512 433 W N 2.017 123.525 121.300 0.347 0.000 1.864 433 W HA 0.241 4.901 4.660 -0.000 0.000 0.425 433 W C -0.386 176.303 176.519 0.283 0.000 0.791 433 W CA -0.522 56.978 57.345 0.257 0.000 1.650 433 W CB -0.324 29.307 29.460 0.284 0.000 1.791 433 W HN 0.421 nan 8.180 nan 0.000 0.266 434 N N 2.967 121.526 118.700 -0.235 0.000 2.767 434 N HA 0.074 4.814 4.740 -0.000 0.000 0.238 434 N C 1.112 176.336 175.510 -0.477 0.000 1.083 434 N CA -0.285 52.473 53.050 -0.487 0.000 0.964 434 N CB 0.807 38.648 38.487 -1.078 0.000 1.252 434 N HN 0.048 nan 8.380 nan 0.000 0.512 435 V N 2.948 122.681 119.914 -0.302 0.000 2.277 435 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 435 V C 2.207 178.167 176.094 -0.225 0.000 1.067 435 V CA 2.332 64.475 62.300 -0.262 0.000 1.047 435 V CB -0.708 31.113 31.823 -0.003 0.000 0.649 435 V HN 0.819 nan 8.190 nan 0.000 0.447 436 G N -1.628 107.060 108.800 -0.187 0.000 2.848 436 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.208 436 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.208 436 G C 1.118 175.891 174.900 -0.211 0.000 1.152 436 G CA 0.327 45.329 45.100 -0.163 0.000 0.789 436 G HN 0.608 nan 8.290 nan 0.000 0.531 437 E N -0.663 119.361 120.200 -0.293 0.000 2.641 437 E HA 0.192 4.542 4.350 -0.000 0.000 0.224 437 E C 1.938 178.370 176.600 -0.281 0.000 0.951 437 E CA -0.301 55.929 56.400 -0.282 0.000 1.102 437 E CB 0.363 29.857 29.700 -0.344 0.000 1.091 437 E HN 0.312 nan 8.360 nan 0.000 0.507 438 L N 2.239 123.263 121.223 -0.332 0.000 2.043 438 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 438 L C 2.309 179.062 176.870 -0.195 0.000 1.075 438 L CA 1.687 56.326 54.840 -0.335 0.000 0.752 438 L CB -0.630 41.175 42.059 -0.424 0.000 0.891 438 L HN 0.233 nan 8.230 nan 0.000 0.432 439 D N -0.051 120.261 120.400 -0.146 0.000 2.263 439 D HA -0.227 4.413 4.640 -0.000 0.000 0.208 439 D C 1.780 178.036 176.300 -0.074 0.000 0.971 439 D CA 1.113 55.062 54.000 -0.085 0.000 0.867 439 D CB -0.080 40.681 40.800 -0.066 0.000 0.929 439 D HN 0.212 nan 8.370 nan 0.000 0.492 440 K N -0.633 119.706 120.400 -0.102 0.000 2.361 440 K HA 0.219 4.538 4.320 -0.000 0.000 0.196 440 K C 0.883 177.437 176.600 -0.076 0.000 1.039 440 K CA 0.036 56.273 56.287 -0.083 0.000 1.001 440 K CB 0.144 32.583 32.500 -0.102 0.000 0.795 440 K HN 0.184 nan 8.250 nan 0.000 0.495 441 M N -0.086 119.452 119.600 -0.103 0.000 2.233 441 M HA 0.125 4.605 4.480 -0.000 0.000 0.350 441 M C 0.970 177.267 176.300 -0.005 0.000 1.176 441 M CA -0.210 55.038 55.300 -0.086 0.000 1.150 441 M CB 1.393 33.901 32.600 -0.152 0.000 1.530 441 M HN 0.034 nan 8.290 nan 0.000 0.459 442 A N 3.359 126.212 122.820 0.054 0.000 2.239 442 A HA 0.261 4.581 4.320 -0.000 0.000 0.209 442 A C 0.220 177.907 177.584 0.171 0.000 1.171 442 A CA 0.710 52.836 52.037 0.147 0.000 0.768 442 A CB -0.215 18.926 19.000 0.235 0.000 0.790 442 A HN 0.702 nan 8.150 nan 0.000 0.478 443 L N -3.370 117.903 121.223 0.084 0.000 2.700 443 L HA 0.588 4.928 4.340 -0.000 0.000 0.255 443 L C -0.782 176.095 176.870 0.012 0.000 0.933 443 L CA -0.114 54.758 54.840 0.054 0.000 0.920 443 L CB 0.772 42.805 42.059 -0.044 0.000 1.472 443 L HN 0.134 nan 8.230 nan 0.000 0.426 444 A N 4.521 127.371 122.820 0.051 0.000 2.409 444 A HA 0.720 5.040 4.320 -0.000 0.000 0.267 444 A C -2.357 175.320 177.584 0.155 0.000 1.127 444 A CA -1.189 50.892 52.037 0.072 0.000 0.795 444 A CB -0.616 18.506 19.000 0.203 0.000 1.061 444 A HN 0.580 nan 8.150 nan 0.000 0.502 445 P HA -0.015 nan 4.420 nan 0.000 0.260 445 P C 0.989 178.520 177.300 0.386 0.000 1.172 445 P CA 0.095 63.247 63.100 0.086 0.000 0.760 445 P CB 0.176 31.813 31.700 -0.104 0.000 0.773 446 C N 2.067 121.635 119.300 0.446 0.000 2.533 446 C HA 0.113 4.573 4.460 -0.000 0.000 0.272 446 C C 0.914 176.208 174.990 0.508 0.000 1.371 446 C CA 0.076 59.355 59.018 0.436 0.000 1.758 446 C CB -1.908 26.076 27.740 0.407 0.000 1.972 446 C HN 0.683 nan 8.230 nan 0.000 0.522 447 H N -1.580 117.835 119.070 0.575 0.000 2.675 447 H HA 0.725 5.281 4.556 0.000 0.000 0.258 447 H C 0.263 176.023 175.328 0.720 0.000 1.271 447 H CA -0.120 56.252 56.048 0.540 0.000 1.462 447 H CB 0.542 30.620 29.762 0.526 0.000 1.467 447 H HN 0.153 nan 8.280 nan 0.000 0.501 448 A N 2.957 126.140 122.820 0.605 0.000 2.430 448 A HA 0.313 4.633 4.320 -0.000 0.000 0.243 448 A C -0.519 177.475 177.584 0.685 0.000 1.254 448 A CA -0.191 52.237 52.037 0.652 0.000 0.914 448 A CB -0.039 19.373 19.000 0.685 0.000 0.998 448 A HN 0.570 nan 8.150 nan 0.000 0.515 449 F N 0.638 120.848 119.950 0.434 0.000 2.689 449 F HA 0.547 5.074 4.527 -0.000 0.000 0.332 449 F C -1.444 174.519 175.800 0.272 0.000 1.209 449 F CA -1.575 56.586 58.000 0.268 0.000 1.028 449 F CB 1.263 40.340 39.000 0.129 0.000 1.291 449 F HN 0.182 nan 8.300 nan 0.000 0.500 450 F N 3.292 123.133 119.950 -0.182 0.000 2.626 450 F HA 0.730 5.258 4.527 0.001 0.000 0.311 450 F C -1.579 174.000 175.800 -0.369 0.000 1.088 450 F CA -0.927 56.939 58.000 -0.224 0.000 0.949 450 F CB 1.785 40.619 39.000 -0.277 0.000 1.322 450 F HN 0.525 nan 8.300 nan 0.000 0.461 451 Q N 1.985 121.682 119.800 -0.173 0.000 2.372 451 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 451 Q C -2.241 173.625 176.000 -0.224 0.000 1.078 451 Q CA -0.644 55.029 55.803 -0.215 0.000 0.806 451 Q CB 2.249 30.951 28.738 -0.059 0.000 1.332 451 Q HN 0.714 nan 8.270 nan 0.000 0.435 452 F N 2.159 122.160 119.950 0.084 0.000 2.432 452 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 452 F C -0.667 175.239 175.800 0.176 0.000 1.076 452 F CA -0.433 57.648 58.000 0.135 0.000 1.018 452 F CB 1.369 40.422 39.000 0.089 0.000 1.201 452 F HN 0.528 nan 8.300 nan 0.000 0.489 453 Y N 1.045 121.484 120.300 0.232 0.000 2.482 453 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 453 Y C -2.029 173.933 175.900 0.104 0.000 1.091 453 Y CA -1.046 57.126 58.100 0.119 0.000 1.027 453 Y CB 1.469 39.971 38.460 0.070 0.000 1.306 453 Y HN 0.349 nan 8.280 nan 0.000 0.446 454 V N 4.736 124.402 119.914 -0.413 0.000 2.604 454 V HA 0.969 5.089 4.120 -0.000 0.000 0.305 454 V C -0.761 175.022 176.094 -0.518 0.000 1.043 454 V CA -0.249 61.867 62.300 -0.306 0.000 0.888 454 V CB 1.349 33.077 31.823 -0.159 0.000 0.995 454 V HN 0.988 nan 8.190 nan 0.000 0.429 455 A N 2.660 125.332 122.820 -0.246 0.000 2.491 455 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 455 A C -0.456 177.110 177.584 -0.030 0.000 1.047 455 A CA -0.468 51.479 52.037 -0.150 0.000 0.735 455 A CB 1.005 19.984 19.000 -0.035 0.000 1.281 455 A HN 0.843 nan 8.150 nan 0.000 0.398 456 D N 1.727 122.110 120.400 -0.028 0.000 2.689 456 D HA -0.193 4.447 4.640 -0.000 0.000 0.237 456 D C 1.275 177.574 176.300 -0.001 0.000 1.148 456 D CA 2.757 56.754 54.000 -0.005 0.000 0.656 456 D CB -1.127 39.683 40.800 0.016 0.000 1.050 456 D HN 2.190 nan 8.370 nan 0.000 0.426 457 G N -0.477 108.314 108.800 -0.015 0.000 2.196 457 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.268 457 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.268 457 G C 0.425 175.328 174.900 0.005 0.000 0.975 457 G CA 1.132 46.227 45.100 -0.007 0.000 0.648 457 G HN 0.506 nan 8.290 nan 0.000 0.538 458 K N -0.384 120.026 120.400 0.018 0.000 2.118 458 K HA 0.656 4.976 4.320 -0.000 0.000 0.267 458 K C -0.527 176.108 176.600 0.059 0.000 0.991 458 K CA -0.920 55.392 56.287 0.043 0.000 0.916 458 K CB 1.826 34.367 32.500 0.068 0.000 1.041 458 K HN 0.131 nan 8.250 nan 0.000 0.455 459 L N 1.578 122.846 121.223 0.075 0.000 2.298 459 L HA 0.355 4.695 4.340 -0.000 0.000 0.284 459 L C -0.910 176.079 176.870 0.200 0.000 1.013 459 L CA 0.261 55.174 54.840 0.122 0.000 0.824 459 L CB 1.490 43.596 42.059 0.079 0.000 1.221 459 L HN 0.476 nan 8.230 nan 0.000 0.418 460 S N 3.392 119.265 115.700 0.289 0.000 2.664 460 S HA 0.755 5.225 4.470 -0.000 0.000 0.304 460 S C -1.286 173.509 174.600 0.325 0.000 1.099 460 S CA -0.570 57.801 58.200 0.285 0.000 1.003 460 S CB 1.633 64.984 63.200 0.252 0.000 1.092 460 S HN 0.839 nan 8.310 nan 0.000 0.525 461 C N 2.066 121.500 119.300 0.222 0.000 2.701 461 C HA 0.659 5.119 4.460 -0.000 0.000 0.336 461 C C -1.206 173.753 174.990 -0.051 0.000 1.123 461 C CA -0.366 58.701 59.018 0.082 0.000 1.326 461 C CB 0.880 28.693 27.740 0.122 0.000 1.833 461 C HN 0.975 nan 8.230 nan 0.000 0.473 462 Q N 4.566 124.282 119.800 -0.140 0.000 2.337 462 Q HA 0.687 5.027 4.340 -0.000 0.000 0.266 462 Q C -1.708 174.188 176.000 -0.173 0.000 1.023 462 Q CA -0.628 55.035 55.803 -0.233 0.000 0.829 462 Q CB 1.749 30.382 28.738 -0.176 0.000 1.306 462 Q HN 0.881 nan 8.270 nan 0.000 0.449 463 L N 5.366 126.422 121.223 -0.279 0.000 2.356 463 L HA 0.445 4.785 4.340 -0.000 0.000 0.277 463 L C -1.918 174.822 176.870 -0.216 0.000 0.996 463 L CA -0.715 54.013 54.840 -0.186 0.000 0.822 463 L CB 1.310 43.186 42.059 -0.304 0.000 1.256 463 L HN 0.868 nan 8.230 nan 0.000 0.413 464 Y N 4.750 124.968 120.300 -0.137 0.000 2.367 464 Y HA 0.295 4.845 4.550 0.000 0.000 0.342 464 Y C -0.082 175.746 175.900 -0.120 0.000 0.979 464 Y CA -0.155 57.813 58.100 -0.221 0.000 1.161 464 Y CB 1.014 39.391 38.460 -0.138 0.000 1.155 464 Y HN 0.662 nan 8.280 nan 0.000 0.503 465 Q N 6.541 125.979 119.800 -0.604 0.000 2.425 465 Q HA 0.146 4.486 4.340 -0.000 0.000 0.254 465 Q C 0.777 176.574 176.000 -0.338 0.000 1.032 465 Q CA -0.493 55.197 55.803 -0.189 0.000 0.798 465 Q CB 1.047 29.834 28.738 0.081 0.000 1.210 465 Q HN 0.942 nan 8.270 nan 0.000 0.491 466 Q N 1.400 121.146 119.800 -0.091 0.000 2.096 466 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 466 Q C 0.131 176.194 176.000 0.105 0.000 0.982 466 Q CA 1.096 56.915 55.803 0.027 0.000 0.850 466 Q CB 0.083 28.897 28.738 0.126 0.000 0.901 466 Q HN 0.354 nan 8.270 nan 0.000 0.422 467 S N -0.628 115.185 115.700 0.188 0.000 2.532 467 S HA 0.496 4.966 4.470 -0.000 0.000 0.299 467 S C -1.701 173.091 174.600 0.319 0.000 1.105 467 S CA -0.787 57.590 58.200 0.295 0.000 1.018 467 S CB 1.890 65.273 63.200 0.306 0.000 1.021 467 S HN 0.438 nan 8.310 nan 0.000 0.483 468 C N 5.047 124.513 119.300 0.278 0.000 2.505 468 C HA 0.515 4.974 4.460 -0.000 0.000 0.342 468 C C -0.942 173.808 174.990 -0.400 0.000 1.121 468 C CA -0.739 58.340 59.018 0.101 0.000 1.306 468 C CB 0.576 28.498 27.740 0.304 0.000 1.897 468 C HN 0.952 nan 8.230 nan 0.000 0.446 469 D N 4.423 124.734 120.400 -0.149 0.000 2.344 469 D HA 0.138 4.778 4.640 -0.000 0.000 0.253 469 D C 1.157 177.468 176.300 0.018 0.000 1.255 469 D CA 0.176 54.121 54.000 -0.091 0.000 0.894 469 D CB 1.351 42.334 40.800 0.305 0.000 1.067 469 D HN 0.474 nan 8.370 nan 0.000 0.492 470 V N 4.729 124.622 119.914 -0.035 0.000 2.287 470 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 470 V C 2.008 178.218 176.094 0.193 0.000 1.053 470 V CA 1.473 63.797 62.300 0.041 0.000 1.027 470 V CB -0.732 31.066 31.823 -0.040 0.000 0.646 470 V HN 0.571 nan 8.190 nan 0.000 0.447 471 F N -0.610 119.424 119.950 0.140 0.000 2.128 471 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 471 F C 1.953 177.817 175.800 0.106 0.000 1.100 471 F CA 1.546 59.631 58.000 0.142 0.000 1.260 471 F CB -0.032 39.008 39.000 0.068 0.000 1.009 471 F HN 0.020 nan 8.300 nan 0.000 0.476 472 L N -0.225 121.207 121.223 0.349 0.000 2.130 472 L HA 0.229 4.569 4.340 -0.000 0.000 0.200 472 L C 2.622 179.534 176.870 0.070 0.000 1.075 472 L CA 1.923 56.878 54.840 0.192 0.000 0.768 472 L CB -1.515 40.694 42.059 0.250 0.000 0.933 472 L HN 0.202 nan 8.230 nan 0.000 0.451 473 G N -1.076 107.785 108.800 0.101 0.000 2.396 473 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 473 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 473 G C 1.566 176.523 174.900 0.095 0.000 1.166 473 G CA 0.655 45.799 45.100 0.073 0.000 0.793 473 G HN 0.258 nan 8.290 nan 0.000 0.533 474 L N 1.872 123.128 121.223 0.056 0.000 1.990 474 L HA 0.000 4.340 4.340 -0.000 0.000 0.213 474 L C 0.059 176.834 176.870 -0.158 0.000 1.072 474 L CA 2.077 56.889 54.840 -0.047 0.000 0.755 474 L CB -1.162 40.859 42.059 -0.064 0.000 0.889 474 L HN 0.100 nan 8.230 nan 0.000 0.432 475 P HA -0.191 nan 4.420 nan 0.000 0.216 475 P C 1.674 178.850 177.300 -0.206 0.000 1.150 475 P CA 1.445 64.312 63.100 -0.387 0.000 0.837 475 P CB -0.162 31.279 31.700 -0.432 0.000 0.786 476 F N 0.314 120.137 119.950 -0.211 0.000 2.075 476 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 476 F C 1.983 177.686 175.800 -0.160 0.000 1.113 476 F CA 1.863 59.773 58.000 -0.150 0.000 1.218 476 F CB -1.048 37.904 39.000 -0.080 0.000 0.984 476 F HN -0.095 nan 8.300 nan 0.000 0.472 477 N N -0.190 118.566 118.700 0.094 0.000 2.188 477 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 477 N C 1.805 177.305 175.510 -0.017 0.000 1.018 477 N CA 1.060 54.147 53.050 0.061 0.000 0.858 477 N CB -0.028 38.565 38.487 0.177 0.000 0.989 477 N HN 0.092 nan 8.380 nan 0.000 0.426 478 I N 1.433 121.903 120.570 -0.167 0.000 2.142 478 I HA -0.205 3.964 4.170 -0.000 0.000 0.240 478 I C 2.478 178.223 176.117 -0.620 0.000 1.078 478 I CA 1.026 62.097 61.300 -0.381 0.000 1.343 478 I CB -1.576 36.101 38.000 -0.538 0.000 1.046 478 I HN 0.114 nan 8.210 nan 0.000 0.405 479 A N -0.112 122.386 122.820 -0.537 0.000 1.902 479 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 479 A C 2.630 179.981 177.584 -0.388 0.000 1.181 479 A CA 2.215 53.921 52.037 -0.550 0.000 0.623 479 A CB -0.914 17.869 19.000 -0.361 0.000 0.818 479 A HN 0.428 nan 8.150 nan 0.000 0.443 480 S N -1.784 113.704 115.700 -0.352 0.000 2.359 480 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 480 S C 1.901 176.252 174.600 -0.415 0.000 1.035 480 S CA 1.748 59.742 58.200 -0.344 0.000 1.018 480 S CB -0.491 62.512 63.200 -0.329 0.000 0.876 480 S HN 0.617 nan 8.310 nan 0.000 0.448 481 Y N 1.273 121.334 120.300 -0.399 0.000 2.337 481 Y HA 0.236 4.786 4.550 -0.000 0.000 0.293 481 Y C 2.591 178.186 175.900 -0.507 0.000 1.123 481 Y CA 0.594 58.420 58.100 -0.457 0.000 1.201 481 Y CB -0.651 37.471 38.460 -0.563 0.000 1.011 481 Y HN 0.358 nan 8.280 nan 0.000 0.545 482 A N -0.271 122.196 122.820 -0.588 0.000 1.972 482 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 482 A C 2.231 179.850 177.584 0.058 0.000 1.169 482 A CA 1.223 53.018 52.037 -0.404 0.000 0.635 482 A CB -0.919 17.606 19.000 -0.791 0.000 0.810 482 A HN 0.498 nan 8.150 nan 0.000 0.446 483 L N -1.113 120.143 121.223 0.055 0.000 2.005 483 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 483 L C 2.484 179.392 176.870 0.063 0.000 1.072 483 L CA 1.402 56.325 54.840 0.138 0.000 0.744 483 L CB -0.275 41.733 42.059 -0.085 0.000 0.895 483 L HN 0.468 nan 8.230 nan 0.000 0.433 484 L N -0.776 120.441 121.223 -0.010 0.000 2.079 484 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 484 L C 2.273 179.225 176.870 0.136 0.000 1.081 484 L CA 1.690 56.558 54.840 0.046 0.000 0.752 484 L CB -0.466 41.633 42.059 0.067 0.000 0.896 484 L HN 0.013 nan 8.230 nan 0.000 0.433 485 V N -0.664 119.360 119.914 0.184 0.000 2.343 485 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 485 V C 2.561 178.703 176.094 0.081 0.000 1.051 485 V CA 1.913 64.333 62.300 0.201 0.000 1.036 485 V CB -0.963 30.967 31.823 0.179 0.000 0.654 485 V HN 0.561 nan 8.190 nan 0.000 0.451 486 H N -0.908 118.225 119.070 0.105 0.000 2.353 486 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 486 H C 2.405 177.765 175.328 0.054 0.000 1.090 486 H CA 2.025 58.132 56.048 0.099 0.000 1.327 486 H CB -0.100 29.743 29.762 0.135 0.000 1.383 486 H HN 0.353 nan 8.280 nan 0.000 0.508 487 M N -0.348 119.319 119.600 0.112 0.000 2.065 487 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 487 M C 2.495 178.777 176.300 -0.030 0.000 1.069 487 M CA 1.445 56.696 55.300 -0.083 0.000 1.110 487 M CB -0.097 32.302 32.600 -0.336 0.000 1.328 487 M HN 0.167 nan 8.290 nan 0.000 0.405 488 M N -0.215 119.354 119.600 -0.051 0.000 2.080 488 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 488 M C 2.485 178.742 176.300 -0.071 0.000 1.068 488 M CA 2.063 57.294 55.300 -0.114 0.000 1.109 488 M CB -1.391 31.063 32.600 -0.244 0.000 1.342 488 M HN 0.388 nan 8.290 nan 0.000 0.405 489 A N -0.468 122.335 122.820 -0.028 0.000 1.908 489 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 489 A C 2.110 179.704 177.584 0.018 0.000 1.181 489 A CA 2.130 54.161 52.037 -0.010 0.000 0.627 489 A CB -0.908 18.090 19.000 -0.004 0.000 0.818 489 A HN 0.656 nan 8.150 nan 0.000 0.445 490 Q N -1.279 118.557 119.800 0.060 0.000 2.084 490 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 490 Q C 2.068 178.104 176.000 0.059 0.000 0.978 490 Q CA 1.482 57.334 55.803 0.081 0.000 0.844 490 Q CB -0.120 28.708 28.738 0.150 0.000 0.898 490 Q HN 0.616 nan 8.270 nan 0.000 0.426 491 Q N -0.870 118.966 119.800 0.059 0.000 2.291 491 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 491 Q C 1.207 177.200 176.000 -0.011 0.000 0.970 491 Q CA 0.741 56.561 55.803 0.028 0.000 0.876 491 Q CB 0.228 28.977 28.738 0.019 0.000 0.935 491 Q HN 0.413 nan 8.270 nan 0.000 0.455 492 C N 1.306 120.591 119.300 -0.025 0.000 2.760 492 C HA 0.154 4.614 4.460 -0.000 0.000 0.293 492 C C -0.172 174.804 174.990 -0.024 0.000 1.383 492 C CA -0.945 58.051 59.018 -0.038 0.000 1.771 492 C CB -0.718 26.980 27.740 -0.070 0.000 2.353 492 C HN 0.399 nan 8.230 nan 0.000 0.578 493 D N 1.797 122.192 120.400 -0.009 0.000 2.740 493 D HA -0.162 4.478 4.640 -0.000 0.000 0.231 493 D C -0.298 175.999 176.300 -0.005 0.000 1.194 493 D CA 1.072 55.070 54.000 -0.003 0.000 0.673 493 D CB -0.550 40.247 40.800 -0.006 0.000 0.995 493 D HN 0.507 nan 8.370 nan 0.000 0.411 494 L N -0.304 120.918 121.223 -0.002 0.000 2.327 494 L HA 0.466 4.806 4.340 -0.000 0.000 0.258 494 L C 0.611 177.488 176.870 0.011 0.000 1.024 494 L CA -1.063 53.776 54.840 -0.001 0.000 0.825 494 L CB 1.921 43.973 42.059 -0.012 0.000 1.386 494 L HN -0.197 nan 8.230 nan 0.000 0.417 495 E N -0.010 120.199 120.200 0.015 0.000 2.318 495 E HA 0.375 4.725 4.350 -0.000 0.000 0.265 495 E C -0.909 175.698 176.600 0.012 0.000 1.069 495 E CA -0.461 55.953 56.400 0.022 0.000 0.893 495 E CB 1.678 31.395 29.700 0.028 0.000 1.076 495 E HN 0.334 nan 8.360 nan 0.000 0.414 496 V N 0.926 120.835 119.914 -0.009 0.000 2.649 496 V HA 0.727 4.847 4.120 -0.000 0.000 0.292 496 V C 0.529 176.633 176.094 0.017 0.000 1.055 496 V CA 0.261 62.527 62.300 -0.057 0.000 1.023 496 V CB 0.999 32.674 31.823 -0.247 0.000 0.992 496 V HN 0.676 nan 8.190 nan 0.000 0.480 497 G N 3.136 111.970 108.800 0.057 0.000 3.434 497 G HA2 0.402 4.362 3.960 -0.000 0.000 0.197 497 G HA3 0.402 4.362 3.960 -0.000 0.000 0.197 497 G C -0.654 174.315 174.900 0.115 0.000 1.559 497 G CA -0.320 44.837 45.100 0.095 0.000 0.852 497 G HN 0.709 nan 8.290 nan 0.000 0.682 498 D N -0.398 120.082 120.400 0.134 0.000 2.228 498 D HA 0.472 5.111 4.640 -0.000 0.000 0.247 498 D C -1.496 174.930 176.300 0.211 0.000 0.995 498 D CA -0.250 53.837 54.000 0.144 0.000 0.903 498 D CB 2.394 43.235 40.800 0.068 0.000 1.205 498 D HN 0.057 nan 8.370 nan 0.000 0.459 499 F N 1.950 121.980 119.950 0.133 0.000 2.382 499 F HA 0.341 4.868 4.527 -0.000 0.000 0.361 499 F C -1.069 174.859 175.800 0.214 0.000 1.109 499 F CA -0.778 57.314 58.000 0.153 0.000 1.031 499 F CB 0.780 39.870 39.000 0.150 0.000 1.234 499 F HN -0.034 nan 8.300 nan 0.000 0.445 500 V N 6.441 126.008 119.914 -0.579 0.000 2.407 500 V HA 0.150 4.270 4.120 -0.000 0.000 0.278 500 V C -0.903 174.786 176.094 -0.675 0.000 1.037 500 V CA -0.646 61.379 62.300 -0.459 0.000 0.900 500 V CB 1.054 32.699 31.823 -0.297 0.000 0.983 500 V HN 0.822 nan 8.190 nan 0.000 0.459 501 W N 4.308 125.311 121.300 -0.494 0.000 2.475 501 W HA 0.648 5.309 4.660 0.000 0.000 0.317 501 W C -0.268 176.139 176.519 -0.187 0.000 1.046 501 W CA -0.178 56.982 57.345 -0.309 0.000 1.215 501 W CB 1.720 31.207 29.460 0.046 0.000 1.335 501 W HN 0.534 nan 8.180 nan 0.000 0.471 502 T N 4.992 118.916 114.554 -1.050 0.000 2.812 502 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 502 T C -0.065 173.638 174.700 -1.661 0.000 0.990 502 T CA -0.487 61.019 62.100 -0.990 0.000 0.960 502 T CB 1.268 69.832 68.868 -0.507 0.000 0.948 502 T HN 0.591 nan 8.240 nan 0.000 0.438 503 G N 1.069 108.999 108.800 -1.449 0.000 2.432 503 G HA2 0.647 4.607 3.960 -0.000 0.000 0.331 503 G HA3 0.647 4.607 3.960 -0.000 0.000 0.331 503 G C 0.388 174.841 174.900 -0.746 0.000 1.170 503 G CA -0.541 43.863 45.100 -1.160 0.000 0.943 503 G HN 0.808 nan 8.290 nan 0.000 0.483 504 G N -0.432 108.002 108.800 -0.610 0.000 3.223 504 G HA2 0.232 4.192 3.960 -0.000 0.000 0.198 504 G HA3 0.232 4.192 3.960 -0.000 0.000 0.198 504 G C -0.203 174.702 174.900 0.009 0.000 1.980 504 G CA -0.065 44.800 45.100 -0.393 0.000 0.828 504 G HN 0.561 nan 8.290 nan 0.000 0.680 505 D N 1.617 122.206 120.400 0.315 0.000 2.357 505 D HA 0.216 4.856 4.640 -0.000 0.000 0.265 505 D C -0.407 176.095 176.300 0.337 0.000 1.334 505 D CA 0.257 54.481 54.000 0.373 0.000 0.984 505 D CB -0.153 40.824 40.800 0.294 0.000 1.077 505 D HN -0.017 nan 8.370 nan 0.000 0.514 506 T N 5.804 120.513 114.554 0.258 0.000 2.770 506 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 506 T C 0.008 174.781 174.700 0.122 0.000 0.997 506 T CA -0.726 61.477 62.100 0.171 0.000 0.949 506 T CB 0.580 69.559 68.868 0.184 0.000 0.941 506 T HN 0.414 nan 8.240 nan 0.000 0.457 507 H N 1.855 120.942 119.070 0.030 0.000 2.855 507 H HA 0.769 5.325 4.556 -0.000 0.000 0.363 507 H C -1.656 173.636 175.328 -0.059 0.000 1.185 507 H CA -1.576 54.439 56.048 -0.056 0.000 1.174 507 H CB 1.471 31.137 29.762 -0.158 0.000 1.857 507 H HN 0.314 nan 8.280 nan 0.000 0.565 508 L N 1.879 123.109 121.223 0.012 0.000 2.376 508 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 508 L C -1.316 175.549 176.870 -0.008 0.000 0.987 508 L CA -0.731 54.132 54.840 0.040 0.000 0.828 508 L CB 0.849 42.928 42.059 0.034 0.000 1.249 508 L HN 0.545 nan 8.230 nan 0.000 0.409 509 Y N 2.473 122.787 120.300 0.025 0.000 2.397 509 Y HA 0.051 4.601 4.550 -0.000 0.000 0.335 509 Y C 1.942 177.749 175.900 -0.155 0.000 1.213 509 Y CA 0.753 58.765 58.100 -0.146 0.000 1.391 509 Y CB 0.983 39.160 38.460 -0.472 0.000 1.293 509 Y HN 0.741 nan 8.280 nan 0.000 0.557 510 S N 1.239 116.979 115.700 0.066 0.000 2.374 510 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 510 S C 1.334 175.946 174.600 0.020 0.000 1.037 510 S CA 1.708 59.928 58.200 0.035 0.000 1.024 510 S CB -0.373 62.850 63.200 0.039 0.000 0.861 510 S HN 0.790 nan 8.310 nan 0.000 0.456 511 N N 0.488 119.177 118.700 -0.019 0.000 2.362 511 N HA -0.005 4.735 4.740 -0.000 0.000 0.211 511 N C 0.191 175.779 175.510 0.129 0.000 1.170 511 N CA 0.300 53.359 53.050 0.015 0.000 0.828 511 N CB -0.675 37.809 38.487 -0.004 0.000 1.034 511 N HN 0.589 nan 8.380 nan 0.000 0.475 512 H N -1.094 117.937 119.070 -0.064 0.000 3.058 512 H HA 0.281 4.837 4.556 -0.000 0.000 0.266 512 H C 1.166 176.370 175.328 -0.207 0.000 1.135 512 H CA -0.557 55.361 56.048 -0.216 0.000 1.174 512 H CB 0.626 30.265 29.762 -0.204 0.000 1.581 512 H HN -0.011 nan 8.280 nan 0.000 0.553 513 M N 0.949 120.555 119.600 0.010 0.000 2.073 513 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 513 M C 1.355 177.643 176.300 -0.019 0.000 1.070 513 M CA 1.525 56.800 55.300 -0.041 0.000 1.103 513 M CB -0.626 32.012 32.600 0.063 0.000 1.321 513 M HN 0.292 nan 8.290 nan 0.000 0.405 514 D N 0.091 120.530 120.400 0.064 0.000 2.092 514 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 514 D C 2.117 178.437 176.300 0.032 0.000 0.994 514 D CA 1.348 55.407 54.000 0.098 0.000 0.828 514 D CB -0.402 40.428 40.800 0.049 0.000 0.963 514 D HN 0.380 nan 8.370 nan 0.000 0.450 515 Q N -0.138 119.602 119.800 -0.101 0.000 2.124 515 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 515 Q C 2.228 178.237 176.000 0.015 0.000 0.977 515 Q CA 1.452 57.172 55.803 -0.139 0.000 0.850 515 Q CB -0.513 27.883 28.738 -0.571 0.000 0.901 515 Q HN 0.212 nan 8.270 nan 0.000 0.429 516 T N -0.110 114.404 114.554 -0.068 0.000 2.777 516 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 516 T C 1.345 176.030 174.700 -0.025 0.000 1.040 516 T CA 1.238 63.353 62.100 0.025 0.000 1.141 516 T CB -0.237 68.567 68.868 -0.106 0.000 0.868 516 T HN 0.364 nan 8.240 nan 0.000 0.444 517 H N 0.604 119.701 119.070 0.045 0.000 2.353 517 H HA 0.016 4.572 4.556 0.000 0.000 0.300 517 H C 2.299 177.648 175.328 0.034 0.000 1.090 517 H CA 1.149 57.215 56.048 0.030 0.000 1.327 517 H CB -0.628 29.144 29.762 0.017 0.000 1.383 517 H HN 0.213 nan 8.280 nan 0.000 0.508 518 L N 1.231 122.551 121.223 0.160 0.000 2.017 518 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 518 L C 2.490 179.411 176.870 0.085 0.000 1.073 518 L CA 1.867 56.772 54.840 0.108 0.000 0.745 518 L CB -0.829 41.288 42.059 0.097 0.000 0.894 518 L HN 0.156 nan 8.230 nan 0.000 0.432 519 Q N -1.264 118.603 119.800 0.111 0.000 2.167 519 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 519 Q C 2.073 178.086 176.000 0.021 0.000 0.970 519 Q CA 1.347 57.194 55.803 0.073 0.000 0.855 519 Q CB -0.105 28.725 28.738 0.154 0.000 0.911 519 Q HN 0.479 nan 8.270 nan 0.000 0.438 520 L N 0.550 121.797 121.223 0.040 0.000 2.201 520 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 520 L C 2.112 178.992 176.870 0.015 0.000 1.105 520 L CA 1.853 56.704 54.840 0.019 0.000 0.775 520 L CB -0.560 41.520 42.059 0.034 0.000 0.913 520 L HN 0.318 nan 8.230 nan 0.000 0.440 521 S N -1.745 113.970 115.700 0.024 0.000 2.631 521 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 521 S C 0.841 175.435 174.600 -0.010 0.000 0.958 521 S CA -0.383 57.828 58.200 0.018 0.000 0.920 521 S CB -0.164 63.057 63.200 0.035 0.000 0.776 521 S HN 0.270 nan 8.310 nan 0.000 0.517 522 R N 1.248 121.706 120.500 -0.070 0.000 2.598 522 R HA 0.465 4.805 4.340 -0.000 0.000 0.279 522 R C -0.560 175.660 176.300 -0.135 0.000 0.984 522 R CA -0.654 55.339 56.100 -0.180 0.000 0.999 522 R CB 0.728 30.720 30.300 -0.514 0.000 1.114 522 R HN 0.249 nan 8.270 nan 0.000 0.493 523 E N 3.763 123.939 120.200 -0.039 0.000 2.200 523 E HA 0.206 4.556 4.350 -0.000 0.000 0.283 523 E C -2.123 174.537 176.600 0.101 0.000 1.015 523 E CA -1.962 54.469 56.400 0.052 0.000 0.819 523 E CB 1.295 31.057 29.700 0.102 0.000 1.081 523 E HN 0.338 nan 8.360 nan 0.000 0.397 524 P HA 0.072 nan 4.420 nan 0.000 0.269 524 P C -0.360 177.014 177.300 0.125 0.000 1.209 524 P CA 0.094 63.251 63.100 0.095 0.000 0.776 524 P CB 1.036 32.785 31.700 0.080 0.000 0.876 525 R N 2.056 122.635 120.500 0.132 0.000 2.832 525 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 525 R C -2.022 174.334 176.300 0.093 0.000 0.996 525 R CA -2.205 53.956 56.100 0.101 0.000 0.977 525 R CB 0.533 30.880 30.300 0.078 0.000 1.168 525 R HN 0.431 nan 8.270 nan 0.000 0.482 526 P HA -0.095 nan 4.420 nan 0.000 0.263 526 P C -0.370 176.991 177.300 0.101 0.000 1.168 526 P CA 0.087 63.234 63.100 0.079 0.000 0.759 526 P CB 0.464 32.201 31.700 0.061 0.000 0.782 527 L N 5.053 126.338 121.223 0.104 0.000 2.461 527 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 527 L C -0.939 176.004 176.870 0.121 0.000 1.197 527 L CA -1.355 53.555 54.840 0.117 0.000 0.836 527 L CB -0.835 41.284 42.059 0.101 0.000 1.105 527 L HN 0.397 nan 8.230 nan 0.000 0.477 528 P HA 0.159 nan 4.420 nan 0.000 0.296 528 P C -0.911 176.430 177.300 0.069 0.000 1.295 528 P CA -0.429 62.732 63.100 0.101 0.000 0.754 528 P CB 0.811 32.545 31.700 0.058 0.000 1.311 529 K N -0.273 120.128 120.400 0.002 0.000 2.541 529 K HA 0.369 4.689 4.320 -0.000 0.000 0.250 529 K C -1.074 175.438 176.600 -0.146 0.000 0.950 529 K CA -0.666 55.609 56.287 -0.021 0.000 0.805 529 K CB 0.499 32.998 32.500 -0.002 0.000 1.166 529 K HN 0.270 nan 8.250 nan 0.000 0.430 530 L N 6.173 127.256 121.223 -0.234 0.000 2.331 530 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 530 L C -0.840 175.873 176.870 -0.262 0.000 1.106 530 L CA -0.159 54.421 54.840 -0.433 0.000 0.824 530 L CB 0.341 41.947 42.059 -0.756 0.000 1.142 530 L HN 0.732 nan 8.230 nan 0.000 0.443 531 I N 5.515 125.956 120.570 -0.214 0.000 2.466 531 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 531 I C -0.745 175.288 176.117 -0.140 0.000 1.026 531 I CA -0.608 60.609 61.300 -0.138 0.000 1.078 531 I CB 2.286 40.219 38.000 -0.112 0.000 1.249 531 I HN 0.414 nan 8.210 nan 0.000 0.429 532 I N 6.832 127.330 120.570 -0.120 0.000 2.328 532 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 532 I C 1.167 177.184 176.117 -0.167 0.000 1.012 532 I CA -0.163 61.029 61.300 -0.180 0.000 1.195 532 I CB 1.135 39.079 38.000 -0.093 0.000 1.350 532 I HN 0.482 nan 8.210 nan 0.000 0.464 533 K N 5.167 125.440 120.400 -0.211 0.000 2.057 533 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 533 K C 0.392 176.902 176.600 -0.149 0.000 1.049 533 K CA 1.279 57.469 56.287 -0.161 0.000 0.931 533 K CB 0.016 32.418 32.500 -0.162 0.000 0.714 533 K HN 0.609 nan 8.250 nan 0.000 0.440 534 R N 0.300 120.684 120.500 -0.193 0.000 2.771 534 R HA 0.320 4.660 4.340 -0.000 0.000 0.274 534 R C -1.320 174.846 176.300 -0.223 0.000 0.987 534 R CA -1.065 54.929 56.100 -0.177 0.000 0.908 534 R CB 1.259 31.457 30.300 -0.170 0.000 1.213 534 R HN -0.249 nan 8.270 nan 0.000 0.468 535 K N 3.129 123.421 120.400 -0.180 0.000 2.292 535 K HA 0.332 4.652 4.320 -0.000 0.000 0.270 535 K C -2.018 174.436 176.600 -0.243 0.000 1.062 535 K CA -1.844 54.326 56.287 -0.196 0.000 0.916 535 K CB 0.949 33.390 32.500 -0.098 0.000 1.166 535 K HN 0.535 nan 8.250 nan 0.000 0.458 536 P HA 0.035 nan 4.420 nan 0.000 0.274 536 P C -0.066 177.121 177.300 -0.189 0.000 1.246 536 P CA -0.194 62.708 63.100 -0.331 0.000 0.795 536 P CB 0.954 32.339 31.700 -0.526 0.000 1.006 537 E N -0.434 119.703 120.200 -0.105 0.000 2.472 537 E HA -0.026 4.324 4.350 -0.000 0.000 0.200 537 E C 0.261 176.855 176.600 -0.010 0.000 1.046 537 E CA 0.226 56.600 56.400 -0.044 0.000 0.871 537 E CB 0.168 29.858 29.700 -0.017 0.000 0.806 537 E HN 0.536 nan 8.360 nan 0.000 0.533 538 S N -1.727 113.966 115.700 -0.011 0.000 2.636 538 S HA 0.119 4.589 4.470 -0.000 0.000 0.268 538 S C 0.190 174.823 174.600 0.055 0.000 1.159 538 S CA -0.843 57.375 58.200 0.031 0.000 0.815 538 S CB 0.511 63.785 63.200 0.122 0.000 1.130 538 S HN 0.025 nan 8.310 nan 0.000 0.471 539 I N 0.349 120.869 120.570 -0.084 0.000 3.001 539 I HA 0.286 4.456 4.170 -0.000 0.000 0.268 539 I C 0.470 176.534 176.117 -0.090 0.000 1.267 539 I CA 0.876 62.123 61.300 -0.088 0.000 1.472 539 I CB -0.503 37.232 38.000 -0.441 0.000 1.089 539 I HN 0.625 nan 8.210 nan 0.000 0.468 540 F N -0.345 119.745 119.950 0.233 0.000 2.727 540 F HA 0.209 4.736 4.527 -0.000 0.000 0.302 540 F C 1.392 177.303 175.800 0.184 0.000 1.097 540 F CA -0.078 58.039 58.000 0.196 0.000 1.330 540 F CB -0.296 38.781 39.000 0.127 0.000 1.084 540 F HN 0.057 nan 8.300 nan 0.000 0.578 541 D N -1.379 119.196 120.400 0.292 0.000 2.395 541 D HA 0.023 4.663 4.640 -0.000 0.000 0.213 541 D C 0.113 176.467 176.300 0.091 0.000 1.110 541 D CA 0.133 54.224 54.000 0.151 0.000 0.835 541 D CB 0.042 40.864 40.800 0.036 0.000 0.965 541 D HN 0.116 nan 8.370 nan 0.000 0.505 542 Y N 1.070 121.438 120.300 0.114 0.000 2.426 542 Y HA 0.275 4.825 4.550 -0.000 0.000 0.344 542 Y C 1.104 177.105 175.900 0.168 0.000 1.256 542 Y CA 0.233 58.397 58.100 0.106 0.000 1.451 542 Y CB 0.637 39.223 38.460 0.210 0.000 1.342 542 Y HN -0.342 nan 8.280 nan 0.000 0.600 543 R N 0.190 120.861 120.500 0.286 0.000 2.836 543 R HA 0.270 4.610 4.340 -0.000 0.000 0.269 543 R C 0.182 176.687 176.300 0.341 0.000 1.010 543 R CA -0.749 55.525 56.100 0.289 0.000 0.930 543 R CB 0.648 31.059 30.300 0.184 0.000 1.218 543 R HN 0.588 nan 8.270 nan 0.000 0.473 544 F N 1.540 121.592 119.950 0.171 0.000 2.154 544 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 544 F C 1.227 177.122 175.800 0.159 0.000 1.087 544 F CA 1.996 60.062 58.000 0.110 0.000 1.274 544 F CB 0.310 39.263 39.000 -0.078 0.000 1.009 544 F HN 0.643 nan 8.300 nan 0.000 0.485 545 E N 0.106 120.344 120.200 0.064 0.000 2.268 545 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 545 E C 1.678 178.169 176.600 -0.182 0.000 0.995 545 E CA 1.259 57.616 56.400 -0.071 0.000 0.836 545 E CB -0.469 29.248 29.700 0.028 0.000 0.763 545 E HN 0.434 nan 8.360 nan 0.000 0.491 546 D N -0.371 119.887 120.400 -0.238 0.000 2.310 546 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 546 D C -0.171 175.745 176.300 -0.640 0.000 0.965 546 D CA 0.685 54.413 54.000 -0.454 0.000 0.879 546 D CB -0.028 40.423 40.800 -0.581 0.000 0.921 546 D HN 0.144 nan 8.370 nan 0.000 0.510 547 F N 0.316 120.120 119.950 -0.244 0.000 2.422 547 F HA 0.461 4.988 4.527 -0.000 0.000 0.333 547 F C 0.562 176.148 175.800 -0.356 0.000 1.095 547 F CA -0.987 56.830 58.000 -0.305 0.000 1.038 547 F CB 1.419 40.199 39.000 -0.366 0.000 1.156 547 F HN -0.395 nan 8.300 nan 0.000 0.483 548 E N 2.863 122.977 120.200 -0.142 0.000 2.274 548 E HA 0.445 4.795 4.350 -0.000 0.000 0.269 548 E C -1.628 174.853 176.600 -0.199 0.000 0.891 548 E CA -0.457 55.840 56.400 -0.171 0.000 0.784 548 E CB 1.592 31.209 29.700 -0.139 0.000 1.225 548 E HN 0.639 nan 8.360 nan 0.000 0.412 549 I N 2.796 123.241 120.570 -0.208 0.000 2.488 549 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 549 I C -0.694 175.354 176.117 -0.115 0.000 0.984 549 I CA -0.438 60.720 61.300 -0.236 0.000 1.250 549 I CB 1.018 38.843 38.000 -0.292 0.000 1.389 549 I HN 0.628 nan 8.210 nan 0.000 0.488 550 E N 4.766 124.916 120.200 -0.083 0.000 2.292 550 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 550 E C -0.078 176.536 176.600 0.023 0.000 0.881 550 E CA -0.227 56.158 56.400 -0.023 0.000 0.754 550 E CB 1.653 31.332 29.700 -0.036 0.000 1.201 550 E HN 0.918 nan 8.360 nan 0.000 0.425 551 G N 3.197 112.024 108.800 0.046 0.000 2.160 551 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.244 551 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.244 551 G C -0.852 174.123 174.900 0.125 0.000 1.022 551 G CA 0.461 45.597 45.100 0.061 0.000 0.741 551 G HN 0.447 nan 8.290 nan 0.000 0.508 552 Y N 1.350 121.634 120.300 -0.027 0.000 2.454 552 Y HA 0.566 5.117 4.550 0.000 0.000 0.345 552 Y C -0.308 175.577 175.900 -0.026 0.000 0.970 552 Y CA -1.868 56.217 58.100 -0.026 0.000 1.204 552 Y CB 1.250 39.687 38.460 -0.039 0.000 1.122 552 Y HN 0.109 nan 8.280 nan 0.000 0.514 553 D N 8.944 129.187 120.400 -0.262 0.000 2.412 553 D HA 0.330 4.970 4.640 -0.000 0.000 0.276 553 D C -2.965 173.095 176.300 -0.400 0.000 1.196 553 D CA -2.014 51.793 54.000 -0.321 0.000 0.905 553 D CB 1.075 41.781 40.800 -0.157 0.000 1.081 553 D HN 0.254 nan 8.370 nan 0.000 0.502 554 P HA 0.228 nan 4.420 nan 0.000 0.281 554 P C -0.043 177.141 177.300 -0.193 0.000 1.264 554 P CA -0.409 62.455 63.100 -0.394 0.000 0.824 554 P CB 1.176 32.513 31.700 -0.605 0.000 1.092 555 H N 0.399 119.390 119.070 -0.132 0.000 2.671 555 H HA 0.143 4.699 4.556 -0.000 0.000 0.372 555 H C -1.659 173.626 175.328 -0.072 0.000 1.227 555 H CA -1.036 54.967 56.048 -0.075 0.000 1.426 555 H CB -0.220 29.523 29.762 -0.031 0.000 1.480 555 H HN 0.355 nan 8.280 nan 0.000 0.611 556 P HA -0.046 nan 4.420 nan 0.000 0.268 556 P C 0.379 177.711 177.300 0.052 0.000 1.208 556 P CA -0.094 63.031 63.100 0.041 0.000 0.777 556 P CB 0.310 32.039 31.700 0.048 0.000 0.875 557 G N 1.800 110.624 108.800 0.040 0.000 2.614 557 G HA2 0.375 4.335 3.960 -0.000 0.000 0.239 557 G HA3 0.375 4.335 3.960 -0.000 0.000 0.239 557 G C -0.323 174.633 174.900 0.093 0.000 1.240 557 G CA -0.562 44.571 45.100 0.055 0.000 0.842 557 G HN 0.451 nan 8.290 nan 0.000 0.584 558 I N 1.396 122.044 120.570 0.129 0.000 2.411 558 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 558 I C -0.112 176.122 176.117 0.195 0.000 1.012 558 I CA -0.976 60.432 61.300 0.180 0.000 1.119 558 I CB 1.868 40.048 38.000 0.301 0.000 1.261 558 I HN 0.129 nan 8.210 nan 0.000 0.448 559 K N 4.860 125.330 120.400 0.118 0.000 2.298 559 K HA 0.699 5.019 4.320 -0.000 0.000 0.280 559 K C -0.380 176.234 176.600 0.023 0.000 1.032 559 K CA -0.139 56.199 56.287 0.084 0.000 0.958 559 K CB 1.700 34.231 32.500 0.053 0.000 0.978 559 K HN 0.774 nan 8.250 nan 0.000 0.472 560 A N 4.649 127.472 122.820 0.005 0.000 2.517 560 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 560 A C -2.574 175.000 177.584 -0.017 0.000 1.050 560 A CA -1.306 50.659 52.037 -0.120 0.000 0.694 560 A CB 1.081 19.803 19.000 -0.465 0.000 1.277 560 A HN 0.491 nan 8.150 nan 0.000 0.400 561 P HA 0.263 nan 4.420 nan 0.000 0.271 561 P C -0.296 177.073 177.300 0.114 0.000 1.216 561 P CA 0.018 63.151 63.100 0.055 0.000 0.776 561 P CB 1.301 33.020 31.700 0.032 0.000 0.881 562 V N 2.517 122.449 119.914 0.030 0.000 2.509 562 V HA 0.487 4.607 4.120 -0.000 0.000 0.284 562 V C 0.108 176.140 176.094 -0.102 0.000 1.047 562 V CA -0.638 61.666 62.300 0.008 0.000 0.952 562 V CB 0.928 32.758 31.823 0.013 0.000 0.988 562 V HN 0.784 nan 8.190 nan 0.000 0.469 563 A N 7.676 130.351 122.820 -0.243 0.000 2.376 563 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 563 A C -0.439 177.081 177.584 -0.106 0.000 1.271 563 A CA -0.163 51.675 52.037 -0.332 0.000 0.926 563 A CB -0.285 18.169 19.000 -0.909 0.000 1.141 563 A HN 0.703 nan 8.150 nan 0.000 0.539 564 I N 0.000 120.520 120.570 -0.083 0.000 2.984 564 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 564 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 564 I CB 0.000 37.864 38.000 -0.226 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494