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 1f1g_1_C DATA FIRST_RESID 311 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 311 V HA 0.000 nan 4.120 nan 0.000 0.244 311 V C 0.000 176.119 176.094 0.041 0.000 1.182 311 V CA 0.000 62.316 62.300 0.027 0.000 1.235 311 V CB 0.000 31.835 31.823 0.020 0.000 1.184 312 Q N 1.497 121.322 119.800 0.042 0.000 2.394 312 Q HA 0.904 5.244 4.340 -0.000 0.000 0.273 312 Q C -0.537 175.507 176.000 0.072 0.000 1.089 312 Q CA -0.505 55.337 55.803 0.066 0.000 0.812 312 Q CB 2.923 31.691 28.738 0.050 0.000 1.353 312 Q HN 1.117 nan 8.270 nan 0.000 0.438 313 A N 1.129 124.030 122.820 0.135 0.000 2.569 313 A HA 0.908 5.228 4.320 -0.000 0.000 0.290 313 A C -1.696 176.047 177.584 0.264 0.000 1.136 313 A CA -0.617 51.503 52.037 0.138 0.000 0.710 313 A CB 2.128 21.144 19.000 0.027 0.000 1.303 313 A HN 0.449 nan 8.150 nan 0.000 0.413 314 V N -0.727 119.319 119.914 0.220 0.000 3.048 314 V HA 0.789 4.909 4.120 -0.000 0.000 0.303 314 V C -1.037 175.177 176.094 0.201 0.000 1.214 314 V CA 0.230 62.664 62.300 0.224 0.000 0.984 314 V CB 1.942 33.833 31.823 0.113 0.000 1.054 314 V HN 2.164 nan 8.190 nan 0.000 0.430 315 A N 5.005 127.958 122.820 0.222 0.000 2.356 315 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 315 A C -1.165 176.487 177.584 0.114 0.000 1.075 315 A CA -0.527 51.609 52.037 0.165 0.000 0.746 315 A CB 1.859 20.993 19.000 0.224 0.000 1.221 315 A HN 1.130 nan 8.150 nan 0.000 0.443 316 V N 4.212 124.172 119.914 0.076 0.000 2.333 316 V HA 0.256 4.376 4.120 -0.000 0.000 0.274 316 V C -0.074 176.051 176.094 0.052 0.000 1.028 316 V CA -0.187 62.148 62.300 0.058 0.000 0.851 316 V CB 0.818 32.664 31.823 0.040 0.000 1.000 316 V HN 0.735 nan 8.190 nan 0.000 0.456 317 L N 6.225 127.482 121.223 0.057 0.000 2.319 317 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 317 L C 0.205 177.090 176.870 0.025 0.000 1.099 317 L CA -0.039 54.828 54.840 0.046 0.000 0.828 317 L CB 0.371 42.468 42.059 0.062 0.000 1.150 317 L HN 0.574 nan 8.230 nan 0.000 0.442 318 K N 2.005 122.413 120.400 0.013 0.000 2.482 318 K HA 0.881 5.201 4.320 -0.000 0.000 0.257 318 K C -0.371 176.227 176.600 -0.003 0.000 0.969 318 K CA -0.854 55.437 56.287 0.006 0.000 0.842 318 K CB 2.783 35.287 32.500 0.007 0.000 1.359 318 K HN 0.736 nan 8.250 nan 0.000 0.441 319 G N -0.001 108.797 108.800 -0.003 0.000 2.428 319 G HA2 0.133 4.093 3.960 -0.000 0.000 0.304 319 G HA3 0.133 4.093 3.960 -0.000 0.000 0.304 319 G C -1.222 173.676 174.900 -0.003 0.000 1.303 319 G CA -0.504 44.592 45.100 -0.007 0.000 0.825 319 G HN 0.503 nan 8.290 nan 0.000 0.484 320 D N 0.130 120.528 120.400 -0.003 0.000 2.395 320 D HA 0.290 4.930 4.640 -0.000 0.000 0.213 320 D C 1.640 177.940 176.300 0.001 0.000 1.110 320 D CA 0.661 54.661 54.000 -0.000 0.000 0.835 320 D CB 1.133 41.934 40.800 0.000 0.000 0.965 320 D HN 0.464 nan 8.370 nan 0.000 0.505 321 A N -0.089 122.731 122.820 0.000 0.000 2.423 321 A HA 0.516 4.836 4.320 -0.000 0.000 0.246 321 A C 1.687 179.273 177.584 0.003 0.000 1.278 321 A CA 0.552 52.590 52.037 0.003 0.000 0.903 321 A CB 0.141 19.142 19.000 0.003 0.000 0.997 321 A HN 0.176 nan 8.150 nan 0.000 0.510 322 G N -1.453 107.348 108.800 0.002 0.000 2.199 322 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 322 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 322 G C 0.206 175.107 174.900 0.002 0.000 0.982 322 G CA 0.194 45.295 45.100 0.003 0.000 0.632 322 G HN 0.838 nan 8.290 nan 0.000 0.529 323 V N 1.711 121.626 119.914 0.001 0.000 2.481 323 V HA 0.781 4.901 4.120 -0.000 0.000 0.286 323 V C 0.514 176.609 176.094 0.002 0.000 1.042 323 V CA 0.317 62.617 62.300 0.000 0.000 0.928 323 V CB 1.447 33.268 31.823 -0.003 0.000 0.986 323 V HN 1.301 nan 8.190 nan 0.000 0.462 324 S N 2.590 118.294 115.700 0.006 0.000 2.588 324 S HA 0.986 5.456 4.470 -0.000 0.000 0.269 324 S C -0.480 174.131 174.600 0.018 0.000 1.157 324 S CA -0.086 58.121 58.200 0.012 0.000 0.824 324 S CB 2.117 65.323 63.200 0.010 0.000 1.126 324 S HN 1.546 nan 8.310 nan 0.000 0.464 325 G N -0.453 108.364 108.800 0.029 0.000 2.340 325 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 325 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 325 G C -2.169 172.761 174.900 0.050 0.000 1.291 325 G CA -0.096 45.027 45.100 0.037 0.000 0.841 325 G HN 1.469 nan 8.290 nan 0.000 0.500 326 V N -0.322 119.626 119.914 0.058 0.000 2.733 326 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 326 V C -0.620 175.518 176.094 0.073 0.000 1.084 326 V CA -0.656 61.679 62.300 0.058 0.000 0.905 326 V CB 1.776 33.617 31.823 0.030 0.000 1.010 326 V HN 0.781 nan 8.190 nan 0.000 0.424 327 V N 4.657 124.618 119.914 0.079 0.000 2.444 327 V HA 0.532 4.652 4.120 -0.000 0.000 0.294 327 V C -0.212 175.810 176.094 -0.120 0.000 1.022 327 V CA -0.871 61.439 62.300 0.016 0.000 0.850 327 V CB 1.824 33.707 31.823 0.099 0.000 0.992 327 V HN 0.833 nan 8.190 nan 0.000 0.426 328 K N 4.012 124.265 120.400 -0.244 0.000 2.203 328 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 328 K C -1.548 174.787 176.600 -0.440 0.000 0.944 328 K CA -0.455 55.717 56.287 -0.191 0.000 0.829 328 K CB 2.143 34.586 32.500 -0.094 0.000 1.125 328 K HN 0.458 nan 8.250 nan 0.000 0.430 329 F N 0.811 120.755 119.950 -0.011 0.000 2.540 329 F HA 0.366 4.893 4.527 0.000 0.000 0.317 329 F C -0.141 175.649 175.800 -0.018 0.000 1.104 329 F CA -0.728 57.259 58.000 -0.022 0.000 0.913 329 F CB 2.248 41.241 39.000 -0.012 0.000 1.170 329 F HN 0.459 nan 8.300 nan 0.000 0.450 330 E N 2.382 122.668 120.200 0.144 0.000 2.308 330 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 330 E C -1.848 174.802 176.600 0.082 0.000 0.890 330 E CA -0.677 55.778 56.400 0.091 0.000 0.754 330 E CB 2.188 31.913 29.700 0.041 0.000 1.207 330 E HN 0.715 nan 8.360 nan 0.000 0.426 331 Q N 3.269 123.111 119.800 0.069 0.000 2.271 331 Q HA 0.519 4.859 4.340 -0.000 0.000 0.268 331 Q C -0.781 175.244 176.000 0.042 0.000 1.021 331 Q CA -0.124 55.715 55.803 0.059 0.000 0.802 331 Q CB 1.771 30.549 28.738 0.066 0.000 1.282 331 Q HN 0.690 nan 8.270 nan 0.000 0.431 332 A N 2.567 125.409 122.820 0.037 0.000 1.898 332 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 332 A C 0.528 178.128 177.584 0.027 0.000 1.183 332 A CA 1.539 53.593 52.037 0.028 0.000 0.622 332 A CB 0.079 19.094 19.000 0.025 0.000 0.824 332 A HN 0.747 nan 8.150 nan 0.000 0.444 333 S N -2.591 113.127 115.700 0.030 0.000 2.607 333 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 333 S C 0.240 174.861 174.600 0.035 0.000 1.148 333 S CA 0.138 58.355 58.200 0.029 0.000 0.833 333 S CB 1.372 64.587 63.200 0.025 0.000 1.130 333 S HN 0.292 nan 8.310 nan 0.000 0.470 334 E N 0.986 121.206 120.200 0.034 0.000 2.130 334 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 334 E C 1.667 178.295 176.600 0.047 0.000 0.998 334 E CA 1.899 58.324 56.400 0.041 0.000 0.806 334 E CB -0.184 29.539 29.700 0.038 0.000 0.738 334 E HN 0.762 nan 8.360 nan 0.000 0.459 335 S N -0.325 115.399 115.700 0.040 0.000 2.527 335 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 335 S C 0.526 175.151 174.600 0.042 0.000 0.985 335 S CA -0.176 58.048 58.200 0.039 0.000 0.921 335 S CB 0.164 63.382 63.200 0.030 0.000 0.772 335 S HN 0.039 nan 8.310 nan 0.000 0.529 336 E N 2.651 122.877 120.200 0.043 0.000 2.318 336 E HA 0.482 4.832 4.350 -0.000 0.000 0.265 336 E C -2.700 173.935 176.600 0.058 0.000 1.069 336 E CA -2.828 53.599 56.400 0.045 0.000 0.893 336 E CB -0.101 29.622 29.700 0.039 0.000 1.076 336 E HN 0.146 nan 8.360 nan 0.000 0.414 337 P HA 0.061 nan 4.420 nan 0.000 0.269 337 P C -0.546 176.804 177.300 0.084 0.000 1.209 337 P CA 0.138 63.287 63.100 0.081 0.000 0.776 337 P CB 0.397 32.145 31.700 0.080 0.000 0.876 338 T N 2.173 116.793 114.554 0.110 0.000 2.806 338 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 338 T C 0.096 174.844 174.700 0.081 0.000 0.966 338 T CA -0.108 62.062 62.100 0.117 0.000 1.060 338 T CB -0.042 68.931 68.868 0.175 0.000 0.927 338 T HN 0.222 nan 8.240 nan 0.000 0.485 339 T N 3.614 118.187 114.554 0.031 0.000 2.749 339 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 339 T C 0.031 174.627 174.700 -0.173 0.000 0.936 339 T CA -0.452 61.610 62.100 -0.063 0.000 1.060 339 T CB 0.445 69.282 68.868 -0.051 0.000 0.904 339 T HN 0.299 nan 8.240 nan 0.000 0.500 340 V N 4.402 124.062 119.914 -0.423 0.000 2.398 340 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 340 V C 0.182 175.935 176.094 -0.568 0.000 1.026 340 V CA -0.740 61.173 62.300 -0.646 0.000 0.868 340 V CB 1.443 32.717 31.823 -0.915 0.000 0.982 340 V HN 1.038 nan 8.190 nan 0.000 0.443 341 S N 4.700 120.174 115.700 -0.377 0.000 2.570 341 S HA 0.925 5.395 4.470 -0.000 0.000 0.286 341 S C -1.162 173.366 174.600 -0.121 0.000 1.099 341 S CA -0.739 57.300 58.200 -0.269 0.000 0.913 341 S CB 2.133 65.183 63.200 -0.249 0.000 1.085 341 S HN 0.866 nan 8.310 nan 0.000 0.480 342 Y N -1.324 118.894 120.300 -0.136 0.000 2.571 342 Y HA 0.821 5.371 4.550 -0.000 0.000 0.341 342 Y C -1.184 174.656 175.900 -0.099 0.000 1.076 342 Y CA -1.076 56.962 58.100 -0.104 0.000 1.029 342 Y CB 1.228 39.617 38.460 -0.118 0.000 1.308 342 Y HN 0.700 nan 8.280 nan 0.000 0.461 343 E N 3.505 123.734 120.200 0.049 0.000 2.260 343 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 343 E C -1.564 175.071 176.600 0.059 0.000 0.887 343 E CA -0.612 55.797 56.400 0.015 0.000 0.777 343 E CB 2.666 32.347 29.700 -0.032 0.000 1.205 343 E HN 0.650 nan 8.360 nan 0.000 0.414 344 I N 2.074 122.679 120.570 0.059 0.000 2.534 344 I HA 0.584 4.754 4.170 -0.000 0.000 0.288 344 I C -0.477 175.646 176.117 0.009 0.000 1.077 344 I CA -0.864 60.450 61.300 0.024 0.000 1.051 344 I CB 1.912 39.900 38.000 -0.019 0.000 1.234 344 I HN 0.493 nan 8.210 nan 0.000 0.425 345 A N 3.610 126.433 122.820 0.005 0.000 2.311 345 A HA 0.830 5.150 4.320 -0.000 0.000 0.334 345 A C 0.819 178.403 177.584 0.000 0.000 1.139 345 A CA 0.120 52.158 52.037 0.002 0.000 0.830 345 A CB 1.168 20.169 19.000 0.002 0.000 1.234 345 A HN 1.282 nan 8.150 nan 0.000 0.483 346 G N 0.631 109.431 108.800 -0.000 0.000 2.157 346 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 346 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 346 G C 0.090 174.991 174.900 0.001 0.000 0.979 346 G CA 0.154 45.254 45.100 0.001 0.000 0.650 346 G HN 0.815 nan 8.290 nan 0.000 0.529 347 N N 0.701 119.400 118.700 -0.002 0.000 2.381 347 N HA 0.357 5.097 4.740 -0.000 0.000 0.254 347 N C 0.645 176.157 175.510 0.003 0.000 1.264 347 N CA 0.245 53.295 53.050 -0.001 0.000 0.942 347 N CB 0.506 38.988 38.487 -0.009 0.000 1.190 347 N HN 0.231 nan 8.380 nan 0.000 0.495 348 S N 1.824 117.528 115.700 0.007 0.000 2.558 348 S HA 0.082 4.552 4.470 -0.000 0.000 0.291 348 S C -1.952 172.651 174.600 0.006 0.000 1.306 348 S CA -0.619 57.585 58.200 0.008 0.000 1.056 348 S CB 0.213 63.420 63.200 0.012 0.000 0.836 348 S HN 0.460 nan 8.310 nan 0.000 0.504 349 P HA 0.210 nan 4.420 nan 0.000 0.276 349 P C -0.608 176.695 177.300 0.005 0.000 1.244 349 P CA -0.421 62.682 63.100 0.004 0.000 0.801 349 P CB 0.292 31.995 31.700 0.004 0.000 1.006 350 N N -1.931 116.772 118.700 0.005 0.000 2.725 350 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 350 N C -0.097 175.417 175.510 0.007 0.000 1.031 350 N CA 1.417 54.470 53.050 0.006 0.000 0.720 350 N CB -1.798 36.692 38.487 0.006 0.000 0.930 350 N HN 0.701 nan 8.380 nan 0.000 0.543 351 A N -0.306 122.517 122.820 0.006 0.000 2.504 351 A HA 0.778 5.098 4.320 -0.000 0.000 0.285 351 A C -0.734 176.853 177.584 0.005 0.000 1.261 351 A CA -0.656 51.386 52.037 0.008 0.000 0.741 351 A CB 1.784 20.789 19.000 0.010 0.000 1.327 351 A HN 0.101 nan 8.150 nan 0.000 0.441 352 E N 0.717 120.921 120.200 0.008 0.000 2.234 352 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 352 E C -1.236 175.369 176.600 0.009 0.000 0.877 352 E CA -0.877 55.525 56.400 0.003 0.000 0.758 352 E CB 2.028 31.734 29.700 0.009 0.000 1.170 352 E HN 0.410 nan 8.360 nan 0.000 0.415 353 R N 1.005 121.501 120.500 -0.006 0.000 2.561 353 R HA 0.385 4.725 4.340 -0.000 0.000 0.297 353 R C 0.030 176.348 176.300 0.029 0.000 0.969 353 R CA -0.824 55.288 56.100 0.019 0.000 0.879 353 R CB 1.912 32.213 30.300 0.002 0.000 1.178 353 R HN 0.689 nan 8.270 nan 0.000 0.445 354 G N 1.617 110.468 108.800 0.084 0.000 2.491 354 G HA2 0.234 4.194 3.960 -0.000 0.000 0.238 354 G HA3 0.234 4.194 3.960 -0.000 0.000 0.238 354 G C -0.978 173.934 174.900 0.020 0.000 1.277 354 G CA 0.199 45.319 45.100 0.033 0.000 0.851 354 G HN 0.394 nan 8.290 nan 0.000 0.573 355 F N 2.337 121.938 119.950 -0.582 0.000 2.730 355 F HA 0.491 5.018 4.527 0.000 0.000 0.335 355 F C -0.718 174.769 175.800 -0.522 0.000 1.212 355 F CA -1.072 56.677 58.000 -0.417 0.000 1.016 355 F CB 1.077 39.920 39.000 -0.262 0.000 1.290 355 F HN 0.655 nan 8.300 nan 0.000 0.495 356 H N 4.816 123.853 119.070 -0.055 0.000 2.980 356 H HA 0.606 5.162 4.556 0.000 0.000 0.367 356 H C -0.922 174.379 175.328 -0.045 0.000 1.206 356 H CA -1.162 54.807 56.048 -0.131 0.000 1.126 356 H CB 1.880 31.445 29.762 -0.329 0.000 1.838 356 H HN 0.234 nan 8.280 nan 0.000 0.552 357 I N 2.572 123.201 120.570 0.099 0.000 2.371 357 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 357 I C 0.457 176.665 176.117 0.152 0.000 1.028 357 I CA 0.124 61.495 61.300 0.119 0.000 1.345 357 I CB -0.058 37.994 38.000 0.087 0.000 1.407 357 I HN 0.573 nan 8.210 nan 0.000 0.501 358 H N 3.962 123.039 119.070 0.013 0.000 2.544 358 H HA 0.165 4.721 4.556 0.000 0.000 0.342 358 H C 0.688 175.949 175.328 -0.112 0.000 1.185 358 H CA -0.507 55.551 56.048 0.018 0.000 1.264 358 H CB 2.391 32.188 29.762 0.059 0.000 1.607 358 H HN 0.590 nan 8.280 nan 0.000 0.550 359 E N 1.602 121.727 120.200 -0.124 0.000 2.077 359 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 359 E C -0.490 175.794 176.600 -0.526 0.000 0.989 359 E CA 1.150 57.277 56.400 -0.455 0.000 0.800 359 E CB 0.278 29.455 29.700 -0.872 0.000 0.746 359 E HN 0.235 nan 8.360 nan 0.000 0.452 360 F N -0.964 118.986 119.950 0.000 0.000 2.480 360 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 360 F C 0.913 176.690 175.800 -0.038 0.000 1.091 360 F CA -0.876 57.105 58.000 -0.032 0.000 0.972 360 F CB 1.879 40.877 39.000 -0.004 0.000 1.150 360 F HN -0.143 nan 8.300 nan 0.000 0.467 361 G N 1.053 109.939 108.800 0.144 0.000 3.709 361 G HA2 0.084 4.044 3.960 -0.000 0.000 0.272 361 G HA3 0.084 4.044 3.960 -0.000 0.000 0.272 361 G C -0.739 174.193 174.900 0.054 0.000 1.259 361 G CA -0.114 45.019 45.100 0.055 0.000 1.512 361 G HN 0.483 nan 8.290 nan 0.000 0.625 362 D N 0.698 121.148 120.400 0.083 0.000 2.414 362 D HA 0.469 5.109 4.640 -0.000 0.000 0.232 362 D C 0.597 176.912 176.300 0.026 0.000 1.070 362 D CA -0.674 53.346 54.000 0.034 0.000 0.839 362 D CB 1.604 42.406 40.800 0.003 0.000 1.079 362 D HN 0.054 nan 8.370 nan 0.000 0.521 363 A N 2.874 125.699 122.820 0.008 0.000 2.500 363 A HA 0.103 4.423 4.320 -0.000 0.000 0.267 363 A C 1.569 179.152 177.584 -0.002 0.000 1.290 363 A CA 0.137 52.176 52.037 0.004 0.000 0.928 363 A CB -0.320 18.682 19.000 0.002 0.000 1.066 363 A HN 0.564 nan 8.150 nan 0.000 0.516 364 T N -2.609 111.941 114.554 -0.007 0.000 3.035 364 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 364 T C 0.656 175.351 174.700 -0.008 0.000 1.109 364 T CA 1.224 63.317 62.100 -0.011 0.000 1.119 364 T CB -0.273 68.582 68.868 -0.021 0.000 0.900 364 T HN 0.341 nan 8.240 nan 0.000 0.503 365 N N 0.713 119.412 118.700 -0.003 0.000 2.750 365 N HA 0.424 5.164 4.740 -0.000 0.000 0.253 365 N C 0.748 176.260 175.510 0.003 0.000 1.408 365 N CA 0.488 53.539 53.050 0.001 0.000 0.780 365 N CB 0.530 39.019 38.487 0.003 0.000 1.191 365 N HN 0.424 nan 8.380 nan 0.000 0.511 366 G N 1.340 110.140 108.800 -0.001 0.000 2.634 366 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.309 366 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.309 366 G C 0.805 175.699 174.900 -0.010 0.000 1.265 366 G CA 0.538 45.635 45.100 -0.005 0.000 0.998 366 G HN 0.579 nan 8.290 nan 0.000 0.551 367 c N 0.326 118.914 118.600 -0.020 0.000 2.906 367 c HA 0.436 5.006 4.570 -0.000 0.000 0.274 367 c C 2.792 176.869 174.090 -0.022 0.000 1.257 367 c CA 0.511 56.813 56.329 -0.044 0.000 1.695 367 c CB -0.756 41.701 42.510 -0.089 0.000 1.958 367 c HN 0.520 nan 8.230 nan 0.000 0.619 368 V N 2.078 121.999 119.914 0.011 0.000 2.358 368 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 368 V C 2.408 178.546 176.094 0.074 0.000 1.047 368 V CA 2.620 64.946 62.300 0.043 0.000 1.035 368 V CB -0.713 31.132 31.823 0.037 0.000 0.658 368 V HN 0.705 nan 8.190 nan 0.000 0.452 369 S N 0.781 116.516 115.700 0.059 0.000 2.607 369 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 369 S C 1.884 176.579 174.600 0.158 0.000 0.969 369 S CA 0.706 58.953 58.200 0.078 0.000 0.927 369 S CB -0.217 62.998 63.200 0.026 0.000 0.772 369 S HN 0.531 nan 8.310 nan 0.000 0.533 370 A N 1.617 124.520 122.820 0.140 0.000 2.125 370 A HA 0.449 4.769 4.320 -0.000 0.000 0.219 370 A C 1.624 179.397 177.584 0.315 0.000 1.156 370 A CA 0.803 52.953 52.037 0.189 0.000 0.671 370 A CB -1.348 17.675 19.000 0.038 0.000 0.794 370 A HN 1.421 nan 8.150 nan 0.000 0.459 371 G N -1.047 107.952 108.800 0.332 0.000 2.642 371 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.231 371 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.231 371 G C -2.483 172.592 174.900 0.293 0.000 1.338 371 G CA -0.202 45.098 45.100 0.334 0.000 0.883 371 G HN 0.522 nan 8.290 nan 0.000 0.570 372 P HA 0.272 nan 4.420 nan 0.000 0.282 372 P C -0.088 177.116 177.300 -0.160 0.000 1.287 372 P CA -0.460 62.637 63.100 -0.005 0.000 0.792 372 P CB 0.324 31.953 31.700 -0.118 0.000 1.163 373 H N -0.935 117.814 119.070 -0.535 0.000 2.972 373 H HA -0.007 4.549 4.556 -0.000 0.000 0.343 373 H C 0.059 175.175 175.328 -0.354 0.000 1.054 373 H CA -0.542 55.164 56.048 -0.570 0.000 1.412 373 H CB -0.050 29.445 29.762 -0.445 0.000 1.385 373 H HN 0.290 nan 8.280 nan 0.000 0.600 374 F N 3.539 123.345 119.950 -0.239 0.000 2.541 374 F HA -0.006 4.521 4.527 0.000 0.000 0.378 374 F C 0.266 175.936 175.800 -0.217 0.000 1.068 374 F CA -0.460 57.397 58.000 -0.238 0.000 1.199 374 F CB -0.022 38.871 39.000 -0.178 0.000 1.091 374 F HN 0.505 nan 8.300 nan 0.000 0.555 375 N N 7.736 126.060 118.700 -0.627 0.000 2.639 375 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 375 N C -2.168 173.014 175.510 -0.546 0.000 1.689 375 N CA -1.260 51.462 53.050 -0.546 0.000 0.813 375 N CB 0.496 38.698 38.487 -0.476 0.000 1.353 375 N HN 0.251 nan 8.380 nan 0.000 0.510 376 P HA -0.033 nan 4.420 nan 0.000 0.220 376 P C 0.509 177.524 177.300 -0.475 0.000 1.148 376 P CA 0.870 63.548 63.100 -0.704 0.000 0.803 376 P CB 0.004 31.108 31.700 -0.995 0.000 0.782 377 F N 0.019 119.858 119.950 -0.185 0.000 2.765 377 F HA 0.267 4.794 4.527 -0.000 0.000 0.302 377 F C 1.015 176.775 175.800 -0.068 0.000 1.111 377 F CA -0.529 57.409 58.000 -0.103 0.000 1.359 377 F CB -0.714 38.231 39.000 -0.093 0.000 1.097 377 F HN -0.158 nan 8.300 nan 0.000 0.577 378 K N 0.577 121.004 120.400 0.044 0.000 3.162 378 K HA -0.223 4.097 4.320 -0.000 0.000 0.268 378 K C -0.200 176.443 176.600 0.072 0.000 1.062 378 K CA 0.453 56.760 56.287 0.033 0.000 0.769 378 K CB -1.372 31.142 32.500 0.023 0.000 1.274 378 K HN 0.341 nan 8.250 nan 0.000 0.478 379 K N 0.273 120.745 120.400 0.120 0.000 2.168 379 K HA 0.352 4.672 4.320 -0.000 0.000 0.239 379 K C 0.741 177.425 176.600 0.141 0.000 0.999 379 K CA -0.576 55.774 56.287 0.104 0.000 0.900 379 K CB 1.009 33.558 32.500 0.082 0.000 1.111 379 K HN 0.227 nan 8.250 nan 0.000 0.452 380 T N -1.892 112.670 114.554 0.014 0.000 2.849 380 T HA 0.070 4.420 4.350 -0.000 0.000 0.284 380 T C 0.070 174.521 174.700 -0.416 0.000 1.004 380 T CA -0.565 61.504 62.100 -0.052 0.000 1.021 380 T CB 0.608 69.449 68.868 -0.044 0.000 1.013 380 T HN 0.559 nan 8.240 nan 0.000 0.527 381 H N -0.381 118.301 119.070 -0.646 0.000 2.848 381 H HA 0.515 5.071 4.556 -0.000 0.000 0.341 381 H C 0.482 175.600 175.328 -0.350 0.000 1.060 381 H CA 1.380 56.951 56.048 -0.794 0.000 1.444 381 H CB -0.172 29.365 29.762 -0.374 0.000 1.446 381 H HN 1.024 nan 8.280 nan 0.000 0.583 382 G N 1.933 110.207 108.800 -0.876 0.000 2.827 382 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 382 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 382 G C -1.255 173.375 174.900 -0.451 0.000 1.362 382 G CA -0.451 44.352 45.100 -0.494 0.000 0.809 382 G HN 0.877 nan 8.290 nan 0.000 0.522 383 A N -0.116 122.567 122.820 -0.227 0.000 2.322 383 A HA 0.674 4.994 4.320 -0.000 0.000 0.269 383 A C -1.153 176.353 177.584 -0.130 0.000 1.094 383 A CA -0.960 50.989 52.037 -0.146 0.000 0.807 383 A CB 0.630 19.576 19.000 -0.090 0.000 1.047 383 A HN 0.310 nan 8.150 nan 0.000 0.487 384 P HA -0.160 nan 4.420 nan 0.000 0.216 384 P C 1.348 178.611 177.300 -0.062 0.000 1.150 384 P CA 2.340 65.385 63.100 -0.092 0.000 0.843 384 P CB -0.072 31.536 31.700 -0.153 0.000 0.787 385 T N -5.348 109.169 114.554 -0.061 0.000 3.129 385 T HA 0.062 4.412 4.350 -0.000 0.000 0.251 385 T C 0.431 175.106 174.700 -0.040 0.000 1.117 385 T CA -0.127 61.950 62.100 -0.038 0.000 1.034 385 T CB -0.631 68.218 68.868 -0.032 0.000 0.968 385 T HN -0.071 nan 8.240 nan 0.000 0.526 386 D N 2.020 122.385 120.400 -0.058 0.000 2.302 386 D HA 0.152 4.792 4.640 -0.000 0.000 0.248 386 D C 1.093 177.363 176.300 -0.052 0.000 1.094 386 D CA -0.331 53.633 54.000 -0.060 0.000 0.897 386 D CB 1.482 42.230 40.800 -0.087 0.000 1.200 386 D HN 0.420 nan 8.370 nan 0.000 0.429 387 E N 1.123 121.296 120.200 -0.044 0.000 2.150 387 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 387 E C -0.167 176.405 176.600 -0.047 0.000 0.985 387 E CA 0.613 56.989 56.400 -0.041 0.000 0.814 387 E CB 0.399 30.075 29.700 -0.039 0.000 0.752 387 E HN 0.137 nan 8.360 nan 0.000 0.466 388 V N 3.274 123.153 119.914 -0.059 0.000 2.334 388 V HA 0.326 4.446 4.120 -0.000 0.000 0.267 388 V C -0.206 175.824 176.094 -0.107 0.000 1.040 388 V CA -0.217 62.044 62.300 -0.065 0.000 0.866 388 V CB 0.379 32.166 31.823 -0.060 0.000 1.019 388 V HN 0.270 nan 8.190 nan 0.000 0.468 389 R N 2.086 122.525 120.500 -0.100 0.000 2.716 389 R HA 0.549 4.889 4.340 -0.000 0.000 0.271 389 R C -1.034 175.216 176.300 -0.083 0.000 1.028 389 R CA -1.091 54.900 56.100 -0.182 0.000 0.883 389 R CB 1.325 31.532 30.300 -0.154 0.000 1.250 389 R HN 0.591 nan 8.270 nan 0.000 0.465 390 H N -0.035 119.008 119.070 -0.045 0.000 2.790 390 H HA 0.045 4.600 4.556 -0.000 0.000 0.358 390 H C 1.194 176.497 175.328 -0.042 0.000 1.103 390 H CA -0.446 55.579 56.048 -0.038 0.000 1.426 390 H CB 1.439 31.213 29.762 0.020 0.000 1.424 390 H HN 0.291 nan 8.280 nan 0.000 0.599 391 V N 2.948 122.874 119.914 0.020 0.000 2.380 391 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 391 V C 2.314 178.473 176.094 0.108 0.000 1.063 391 V CA 2.382 64.684 62.300 0.004 0.000 1.055 391 V CB -0.730 30.951 31.823 -0.238 0.000 0.657 391 V HN 1.086 nan 8.190 nan 0.000 0.455 392 G N -0.889 107.990 108.800 0.132 0.000 2.848 392 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 392 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 392 G C 0.221 175.201 174.900 0.133 0.000 1.152 392 G CA -0.057 45.145 45.100 0.169 0.000 0.789 392 G HN 0.458 nan 8.290 nan 0.000 0.531 393 D N 0.648 121.125 120.400 0.129 0.000 2.346 393 D HA 0.257 4.897 4.640 -0.000 0.000 0.260 393 D C 1.021 177.371 176.300 0.083 0.000 1.252 393 D CA 0.236 54.313 54.000 0.128 0.000 0.895 393 D CB 1.143 41.918 40.800 -0.041 0.000 1.097 393 D HN 0.141 nan 8.370 nan 0.000 0.489 394 M N 1.185 120.839 119.600 0.090 0.000 2.484 394 M HA 0.228 4.708 4.480 -0.000 0.000 0.307 394 M C 1.117 177.384 176.300 -0.054 0.000 1.149 394 M CA -0.366 54.915 55.300 -0.032 0.000 0.972 394 M CB 0.649 33.260 32.600 0.018 0.000 1.400 394 M HN 0.519 nan 8.290 nan 0.000 0.508 395 G N 2.080 110.895 108.800 0.026 0.000 2.547 395 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.271 395 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.271 395 G C -0.434 174.485 174.900 0.031 0.000 1.209 395 G CA -0.532 44.577 45.100 0.015 0.000 0.959 395 G HN 0.476 nan 8.290 nan 0.000 0.563 396 N N 0.253 118.951 118.700 -0.003 0.000 2.417 396 N HA 0.556 5.296 4.740 -0.000 0.000 0.300 396 N C 0.244 175.710 175.510 -0.074 0.000 1.102 396 N CA 0.274 53.315 53.050 -0.015 0.000 0.886 396 N CB 1.938 40.425 38.487 0.001 0.000 1.203 396 N HN 1.174 nan 8.380 nan 0.000 0.496 397 V N -0.553 119.267 119.914 -0.156 0.000 2.532 397 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 397 V C -0.007 176.040 176.094 -0.080 0.000 1.041 397 V CA -0.784 61.388 62.300 -0.213 0.000 0.926 397 V CB 1.222 32.676 31.823 -0.615 0.000 0.992 397 V HN 0.312 nan 8.190 nan 0.000 0.457 398 K N 3.028 123.428 120.400 0.000 0.000 2.205 398 K HA 0.583 4.903 4.320 -0.000 0.000 0.279 398 K C 0.314 176.925 176.600 0.017 0.000 1.027 398 K CA 0.043 56.338 56.287 0.013 0.000 0.932 398 K CB 1.285 33.805 32.500 0.032 0.000 1.032 398 K HN 1.138 nan 8.250 nan 0.000 0.466 399 T N -1.107 113.450 114.554 0.006 0.000 2.888 399 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 399 T C -0.052 174.653 174.700 0.008 0.000 1.017 399 T CA -1.019 61.085 62.100 0.006 0.000 1.022 399 T CB 1.227 70.094 68.868 -0.002 0.000 1.013 399 T HN 0.509 nan 8.240 nan 0.000 0.465 400 D N 0.985 121.389 120.400 0.007 0.000 2.478 400 D HA 0.123 4.763 4.640 -0.000 0.000 0.274 400 D C 1.395 177.697 176.300 0.003 0.000 1.234 400 D CA -0.689 53.314 54.000 0.004 0.000 1.069 400 D CB 0.369 41.170 40.800 0.002 0.000 1.113 400 D HN 0.635 nan 8.370 nan 0.000 0.571 401 E N -0.213 119.988 120.200 0.002 0.000 2.338 401 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 401 E C 0.245 176.846 176.600 0.001 0.000 1.007 401 E CA 0.881 57.282 56.400 0.002 0.000 0.849 401 E CB -0.809 28.891 29.700 0.001 0.000 0.774 401 E HN 0.585 nan 8.360 nan 0.000 0.506 402 N N 0.079 118.779 118.700 0.000 0.000 2.236 402 N HA 0.199 4.939 4.740 -0.000 0.000 0.196 402 N C 0.626 176.137 175.510 0.000 0.000 1.114 402 N CA 0.301 53.351 53.050 -0.000 0.000 0.859 402 N CB 1.016 39.502 38.487 -0.002 0.000 0.982 402 N HN 0.336 nan 8.380 nan 0.000 0.493 403 G N 0.376 109.176 108.800 0.001 0.000 2.141 403 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 403 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 403 G C -0.136 174.764 174.900 -0.000 0.000 0.982 403 G CA -0.141 44.960 45.100 0.001 0.000 0.662 403 G HN 0.147 nan 8.290 nan 0.000 0.527 404 V N 0.714 120.629 119.914 0.001 0.000 2.481 404 V HA 0.777 4.897 4.120 -0.000 0.000 0.286 404 V C 0.648 176.750 176.094 0.013 0.000 1.042 404 V CA -0.083 62.219 62.300 0.003 0.000 0.928 404 V CB 1.653 33.474 31.823 -0.002 0.000 0.986 404 V HN 1.147 nan 8.190 nan 0.000 0.462 405 A N 5.154 127.993 122.820 0.031 0.000 2.303 405 A HA 0.794 5.114 4.320 -0.000 0.000 0.320 405 A C -0.365 177.295 177.584 0.125 0.000 1.192 405 A CA -0.616 51.478 52.037 0.095 0.000 0.821 405 A CB 0.792 19.828 19.000 0.060 0.000 1.188 405 A HN 0.785 nan 8.150 nan 0.000 0.492 406 K N 2.406 122.823 120.400 0.029 0.000 2.535 406 K HA 0.638 4.958 4.320 -0.000 0.000 0.250 406 K C -0.319 175.999 176.600 -0.471 0.000 0.948 406 K CA -0.018 56.126 56.287 -0.237 0.000 0.796 406 K CB 1.888 34.297 32.500 -0.151 0.000 1.216 406 K HN 1.288 nan 8.250 nan 0.000 0.432 407 G N 0.730 108.872 108.800 -1.097 0.000 2.340 407 G HA2 0.457 4.417 3.960 -0.000 0.000 0.299 407 G HA3 0.457 4.417 3.960 -0.000 0.000 0.299 407 G C -1.700 172.740 174.900 -0.766 0.000 1.291 407 G CA -0.387 44.276 45.100 -0.728 0.000 0.841 407 G HN 0.775 nan 8.290 nan 0.000 0.500 408 S N -1.376 114.190 115.700 -0.224 0.000 2.547 408 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 408 S C -1.083 173.580 174.600 0.106 0.000 1.150 408 S CA -0.558 57.556 58.200 -0.144 0.000 0.850 408 S CB 1.793 64.885 63.200 -0.180 0.000 1.118 408 S HN 2.125 nan 8.310 nan 0.000 0.461 409 F N -1.349 118.656 119.950 0.092 0.000 2.741 409 F HA 0.804 5.331 4.527 -0.000 0.000 0.313 409 F C -1.244 174.606 175.800 0.083 0.000 1.153 409 F CA -1.217 56.839 58.000 0.093 0.000 0.931 409 F CB 0.989 40.067 39.000 0.130 0.000 1.335 409 F HN 0.631 nan 8.300 nan 0.000 0.460 410 K N 0.570 121.154 120.400 0.306 0.000 2.156 410 K HA 0.554 4.874 4.320 -0.000 0.000 0.254 410 K C -1.810 174.988 176.600 0.330 0.000 0.950 410 K CA -0.729 55.688 56.287 0.216 0.000 0.849 410 K CB 1.957 34.536 32.500 0.131 0.000 1.100 410 K HN 0.765 nan 8.250 nan 0.000 0.434 411 D N -0.336 120.224 120.400 0.267 0.000 2.934 411 D HA 0.208 4.848 4.640 -0.000 0.000 0.230 411 D C -0.387 176.016 176.300 0.172 0.000 1.204 411 D CA -0.349 53.804 54.000 0.255 0.000 0.873 411 D CB 1.794 42.806 40.800 0.353 0.000 1.645 411 D HN 0.289 nan 8.370 nan 0.000 0.502 412 S N 1.937 117.717 115.700 0.132 0.000 2.540 412 S HA 0.169 4.639 4.470 -0.000 0.000 0.218 412 S C 1.444 176.110 174.600 0.109 0.000 0.977 412 S CA -0.230 58.033 58.200 0.105 0.000 0.918 412 S CB 0.150 63.395 63.200 0.075 0.000 0.806 412 S HN 0.523 nan 8.310 nan 0.000 0.496 413 L N 0.665 121.964 121.223 0.127 0.000 2.298 413 L HA 0.326 4.666 4.340 -0.000 0.000 0.209 413 L C 0.231 177.200 176.870 0.165 0.000 1.084 413 L CA 0.541 55.469 54.840 0.146 0.000 0.816 413 L CB 0.012 42.155 42.059 0.140 0.000 0.967 413 L HN 0.228 nan 8.230 nan 0.000 0.460 414 I N 1.132 121.807 120.570 0.175 0.000 2.471 414 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 414 I C -0.077 176.125 176.117 0.140 0.000 1.079 414 I CA 0.577 61.983 61.300 0.178 0.000 1.398 414 I CB 0.435 38.574 38.000 0.232 0.000 1.403 414 I HN 0.065 nan 8.210 nan 0.000 0.530 415 K N 6.177 126.637 120.400 0.099 0.000 2.477 415 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 415 K C -0.177 176.423 176.600 -0.000 0.000 0.952 415 K CA -0.779 55.548 56.287 0.067 0.000 0.826 415 K CB 2.503 35.053 32.500 0.083 0.000 1.331 415 K HN 0.479 nan 8.250 nan 0.000 0.437 416 L N 1.899 123.119 121.223 -0.006 0.000 2.693 416 L HA 0.385 4.725 4.340 -0.000 0.000 0.235 416 L C -0.123 176.733 176.870 -0.024 0.000 1.127 416 L CA 0.159 54.971 54.840 -0.046 0.000 0.914 416 L CB 0.126 42.170 42.059 -0.026 0.000 1.193 416 L HN 0.423 nan 8.230 nan 0.000 0.502 417 I N -0.482 120.089 120.570 0.003 0.000 2.619 417 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 417 I C 0.399 176.531 176.117 0.025 0.000 1.100 417 I CA -0.661 60.646 61.300 0.012 0.000 1.043 417 I CB 2.016 40.029 38.000 0.021 0.000 1.239 417 I HN 0.073 nan 8.210 nan 0.000 0.420 418 G N 6.026 114.839 108.800 0.023 0.000 2.685 418 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.387 418 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.387 418 G C -2.392 172.532 174.900 0.040 0.000 1.324 418 G CA -0.404 44.718 45.100 0.037 0.000 0.878 418 G HN 0.485 nan 8.290 nan 0.000 0.527 419 P HA 0.024 nan 4.420 nan 0.000 0.233 419 P C 1.363 178.707 177.300 0.073 0.000 1.167 419 P CA 2.100 65.233 63.100 0.055 0.000 0.770 419 P CB -0.073 31.664 31.700 0.062 0.000 0.837 420 T N -4.307 110.306 114.554 0.099 0.000 3.186 420 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 420 T C 0.702 175.497 174.700 0.158 0.000 1.029 420 T CA -0.406 61.799 62.100 0.175 0.000 0.916 420 T CB -0.753 68.187 68.868 0.120 0.000 1.041 420 T HN -0.049 nan 8.240 nan 0.000 0.562 421 S N 1.459 117.181 115.700 0.037 0.000 2.558 421 S HA 0.097 4.567 4.470 -0.000 0.000 0.293 421 S C 1.471 175.962 174.600 -0.182 0.000 1.292 421 S CA -0.085 58.087 58.200 -0.048 0.000 1.063 421 S CB 0.511 63.675 63.200 -0.061 0.000 0.831 421 S HN 0.635 nan 8.310 nan 0.000 0.499 422 V N 3.941 123.714 119.914 -0.235 0.000 3.649 422 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 422 V C 0.585 176.460 176.094 -0.365 0.000 1.281 422 V CA -0.107 61.953 62.300 -0.400 0.000 1.143 422 V CB -0.512 31.077 31.823 -0.390 0.000 0.892 422 V HN 0.570 nan 8.190 nan 0.000 0.441 423 V N 2.794 122.547 119.914 -0.270 0.000 2.617 423 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 423 V C 1.717 177.706 176.094 -0.176 0.000 1.040 423 V CA 1.472 63.649 62.300 -0.206 0.000 1.149 423 V CB -0.238 31.505 31.823 -0.134 0.000 0.914 423 V HN 0.945 nan 8.190 nan 0.000 0.487 424 G N 4.169 112.884 108.800 -0.142 0.000 2.176 424 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 424 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 424 G C 0.412 175.242 174.900 -0.116 0.000 0.979 424 G CA 0.395 45.434 45.100 -0.102 0.000 0.641 424 G HN 0.634 nan 8.290 nan 0.000 0.530 425 R N -0.227 120.159 120.500 -0.189 0.000 2.601 425 R HA 0.792 5.132 4.340 -0.000 0.000 0.220 425 R C -0.081 176.156 176.300 -0.105 0.000 1.329 425 R CA -0.149 55.834 56.100 -0.194 0.000 1.043 425 R CB 0.489 30.549 30.300 -0.400 0.000 1.807 425 R HN 0.172 nan 8.270 nan 0.000 0.537 426 S N -0.246 115.417 115.700 -0.063 0.000 2.568 426 S HA 0.443 4.913 4.470 -0.000 0.000 0.293 426 S C -0.958 173.654 174.600 0.020 0.000 1.089 426 S CA -0.792 57.404 58.200 -0.008 0.000 0.945 426 S CB 2.344 65.552 63.200 0.013 0.000 1.077 426 S HN 0.210 nan 8.310 nan 0.000 0.485 427 V N 2.298 122.234 119.914 0.037 0.000 2.483 427 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 427 V C -0.565 175.522 176.094 -0.011 0.000 1.035 427 V CA -0.534 61.788 62.300 0.037 0.000 0.896 427 V CB 1.581 33.463 31.823 0.098 0.000 0.986 427 V HN 0.658 nan 8.190 nan 0.000 0.447 428 V N 5.589 125.477 119.914 -0.043 0.000 2.540 428 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 428 V C -0.516 175.550 176.094 -0.047 0.000 1.035 428 V CA -0.620 61.578 62.300 -0.170 0.000 0.873 428 V CB 1.935 33.442 31.823 -0.525 0.000 0.992 428 V HN 0.724 nan 8.190 nan 0.000 0.428 429 I N 4.209 124.755 120.570 -0.041 0.000 2.377 429 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 429 I C 0.031 176.072 176.117 -0.126 0.000 0.987 429 I CA 0.247 61.569 61.300 0.036 0.000 1.185 429 I CB 0.886 38.922 38.000 0.060 0.000 1.341 429 I HN 0.616 nan 8.210 nan 0.000 0.455 430 H N 5.475 124.580 119.070 0.059 0.000 2.508 430 H HA 0.486 5.042 4.556 -0.000 0.000 0.344 430 H C 0.288 175.642 175.328 0.043 0.000 1.192 430 H CA -0.102 55.988 56.048 0.070 0.000 1.290 430 H CB 1.798 31.632 29.762 0.120 0.000 1.571 430 H HN 0.712 nan 8.280 nan 0.000 0.555 431 A N 1.543 124.472 122.820 0.182 0.000 2.178 431 A HA 0.217 4.537 4.320 -0.000 0.000 0.211 431 A C 1.200 178.842 177.584 0.098 0.000 1.157 431 A CA 0.799 52.898 52.037 0.104 0.000 0.780 431 A CB 0.059 19.107 19.000 0.080 0.000 0.828 431 A HN 0.646 nan 8.150 nan 0.000 0.476 432 G N -1.456 107.422 108.800 0.129 0.000 2.685 432 G HA2 0.491 4.451 3.960 -0.000 0.000 0.298 432 G HA3 0.491 4.451 3.960 -0.000 0.000 0.298 432 G C -0.790 174.157 174.900 0.078 0.000 1.277 432 G CA -0.566 44.584 45.100 0.084 0.000 0.986 432 G HN 0.237 nan 8.290 nan 0.000 0.487 433 Q N -0.059 119.773 119.800 0.053 0.000 2.288 433 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 433 Q C -0.858 175.175 176.000 0.055 0.000 0.932 433 Q CA -0.482 55.351 55.803 0.049 0.000 0.902 433 Q CB 0.971 29.731 28.738 0.036 0.000 1.203 433 Q HN 0.451 nan 8.270 nan 0.000 0.415 434 D N 2.550 122.999 120.400 0.082 0.000 2.317 434 D HA -0.024 4.616 4.640 -0.000 0.000 0.252 434 D C -0.110 176.259 176.300 0.116 0.000 1.174 434 D CA -0.259 53.822 54.000 0.136 0.000 0.866 434 D CB 1.028 41.980 40.800 0.252 0.000 1.127 434 D HN 0.645 nan 8.370 nan 0.000 0.467 435 D N 3.825 124.284 120.400 0.098 0.000 2.336 435 D HA -0.054 4.586 4.640 -0.000 0.000 0.229 435 D C 1.200 177.553 176.300 0.089 0.000 1.061 435 D CA -0.127 53.916 54.000 0.072 0.000 0.875 435 D CB -0.526 40.300 40.800 0.043 0.000 0.904 435 D HN 0.559 nan 8.370 nan 0.000 0.525 436 L N -1.292 120.026 121.223 0.158 0.000 4.232 436 L HA -0.230 4.110 4.340 -0.000 0.000 0.415 436 L C 1.328 178.227 176.870 0.049 0.000 1.168 436 L CA 0.200 55.090 54.840 0.083 0.000 0.966 436 L CB -2.083 39.984 42.059 0.013 0.000 2.052 436 L HN 0.429 nan 8.230 nan 0.000 0.887 437 G N -0.981 107.926 108.800 0.177 0.000 2.159 437 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 437 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 437 G C 0.693 175.611 174.900 0.031 0.000 0.977 437 G CA 0.544 45.705 45.100 0.101 0.000 0.652 437 G HN 0.380 nan 8.290 nan 0.000 0.531 438 K N 0.657 121.073 120.400 0.028 0.000 2.372 438 K HA 0.305 4.625 4.320 -0.000 0.000 0.200 438 K C 1.453 178.059 176.600 0.009 0.000 1.022 438 K CA 0.440 56.732 56.287 0.009 0.000 1.125 438 K CB 0.834 33.336 32.500 0.005 0.000 0.855 438 K HN 0.474 nan 8.250 nan 0.000 0.524 439 G N 1.600 110.408 108.800 0.014 0.000 2.563 439 G HA2 0.072 4.032 3.960 -0.000 0.000 0.283 439 G HA3 0.072 4.032 3.960 -0.000 0.000 0.283 439 G C 0.443 175.344 174.900 0.002 0.000 1.309 439 G CA -0.419 44.685 45.100 0.007 0.000 1.022 439 G HN -0.015 nan 8.290 nan 0.000 0.501 440 D N -0.126 120.274 120.400 -0.000 0.000 2.077 440 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 440 D C 1.390 177.687 176.300 -0.005 0.000 0.983 440 D CA 1.456 55.454 54.000 -0.003 0.000 0.841 440 D CB -1.706 39.093 40.800 -0.002 0.000 0.992 440 D HN 0.500 nan 8.370 nan 0.000 0.450 441 T N 2.216 116.766 114.554 -0.007 0.000 2.647 441 T HA -0.136 4.214 4.350 -0.000 0.000 0.238 441 T C 1.441 176.133 174.700 -0.014 0.000 1.019 441 T CA 0.386 62.480 62.100 -0.011 0.000 1.151 441 T CB 0.583 69.442 68.868 -0.015 0.000 1.026 441 T HN 0.296 nan 8.240 nan 0.000 0.463 442 E N 2.020 122.211 120.200 -0.015 0.000 2.147 442 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 442 E C 1.696 178.279 176.600 -0.028 0.000 1.005 442 E CA 1.837 58.226 56.400 -0.017 0.000 0.810 442 E CB -0.435 29.256 29.700 -0.015 0.000 0.736 442 E HN 0.855 nan 8.360 nan 0.000 0.460 443 E N 1.335 121.514 120.200 -0.035 0.000 2.160 443 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 443 E C 2.113 178.667 176.600 -0.077 0.000 0.991 443 E CA 1.468 57.833 56.400 -0.058 0.000 0.810 443 E CB -0.443 29.228 29.700 -0.048 0.000 0.742 443 E HN 0.249 nan 8.360 nan 0.000 0.466 444 S N -0.719 114.952 115.700 -0.048 0.000 2.383 444 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 444 S C 1.698 176.286 174.600 -0.019 0.000 1.030 444 S CA 1.188 59.367 58.200 -0.035 0.000 1.002 444 S CB -0.248 62.951 63.200 -0.001 0.000 0.829 444 S HN 0.399 nan 8.310 nan 0.000 0.467 445 L N -0.141 121.074 121.223 -0.013 0.000 2.552 445 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 445 L C 2.107 178.985 176.870 0.013 0.000 1.146 445 L CA 0.588 55.434 54.840 0.010 0.000 0.858 445 L CB -0.092 41.966 42.059 -0.000 0.000 0.969 445 L HN 0.194 nan 8.230 nan 0.000 0.451 446 K N -0.744 119.616 120.400 -0.066 0.000 2.240 446 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 446 K C 1.762 178.132 176.600 -0.384 0.000 1.053 446 K CA 1.291 57.509 56.287 -0.115 0.000 0.973 446 K CB 0.146 32.568 32.500 -0.130 0.000 0.924 446 K HN 0.165 nan 8.250 nan 0.000 0.477 447 T N -3.996 110.253 114.554 -0.509 0.000 3.058 447 T HA 0.262 4.612 4.350 -0.000 0.000 0.278 447 T C 1.330 175.553 174.700 -0.794 0.000 0.974 447 T CA 0.228 61.884 62.100 -0.740 0.000 0.893 447 T CB 0.859 69.506 68.868 -0.369 0.000 1.138 447 T HN 0.251 nan 8.240 nan 0.000 0.529 448 G N 2.744 111.123 108.800 -0.702 0.000 2.166 448 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 448 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 448 G C 0.470 175.299 174.900 -0.117 0.000 0.986 448 G CA 0.243 45.174 45.100 -0.281 0.000 0.683 448 G HN 0.660 nan 8.290 nan 0.000 0.527 449 N N -2.218 116.398 118.700 -0.139 0.000 2.714 449 N HA -0.270 4.470 4.740 -0.000 0.000 0.250 449 N C 1.396 176.881 175.510 -0.043 0.000 1.117 449 N CA 1.516 54.526 53.050 -0.066 0.000 0.719 449 N CB -1.370 37.100 38.487 -0.029 0.000 1.081 449 N HN 1.544 nan 8.380 nan 0.000 0.557 450 A N -0.106 122.662 122.820 -0.088 0.000 2.206 450 A HA 0.426 4.746 4.320 -0.000 0.000 0.211 450 A C 1.591 179.183 177.584 0.012 0.000 1.158 450 A CA 1.676 53.667 52.037 -0.077 0.000 0.761 450 A CB -0.215 18.639 19.000 -0.244 0.000 0.801 450 A HN 1.162 nan 8.150 nan 0.000 0.473 451 G N -0.733 108.096 108.800 0.047 0.000 2.562 451 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.250 451 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.250 451 G C -2.516 172.542 174.900 0.263 0.000 1.269 451 G CA -0.298 44.878 45.100 0.127 0.000 0.919 451 G HN 0.392 nan 8.290 nan 0.000 0.574 452 P HA 0.330 nan 4.420 nan 0.000 0.270 452 P C -0.057 177.337 177.300 0.156 0.000 1.227 452 P CA 0.175 63.370 63.100 0.158 0.000 0.788 452 P CB 0.196 31.949 31.700 0.088 0.000 0.926 453 R N 2.000 122.516 120.500 0.027 0.000 2.664 453 R HA 0.208 4.548 4.340 -0.000 0.000 0.281 453 R C -1.614 174.635 176.300 -0.086 0.000 1.383 453 R CA -1.210 54.807 56.100 -0.138 0.000 1.563 453 R CB 0.502 30.704 30.300 -0.164 0.000 1.131 453 R HN 0.451 nan 8.270 nan 0.000 0.599 454 P HA -0.064 nan 4.420 nan 0.000 0.223 454 P C -0.101 177.177 177.300 -0.037 0.000 1.151 454 P CA 0.914 63.997 63.100 -0.029 0.000 0.787 454 P CB 0.524 32.218 31.700 -0.009 0.000 0.788 455 A N -1.044 121.740 122.820 -0.060 0.000 2.606 455 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 455 A C -0.916 176.631 177.584 -0.062 0.000 1.082 455 A CA -0.229 51.783 52.037 -0.041 0.000 0.685 455 A CB 1.081 20.072 19.000 -0.014 0.000 1.284 455 A HN 0.317 nan 8.150 nan 0.000 0.408 456 c N -1.158 117.420 118.600 -0.037 0.000 3.312 456 c HA 1.024 5.594 4.570 -0.000 0.000 0.332 456 c C -0.025 174.064 174.090 -0.003 0.000 1.340 456 c CA -0.110 56.195 56.329 -0.040 0.000 1.265 456 c CB 1.195 43.651 42.510 -0.090 0.000 1.563 456 c HN 2.426 nan 8.230 nan 0.000 0.471 457 G N 0.113 108.921 108.800 0.013 0.000 2.742 457 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 457 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 457 G C -1.428 173.489 174.900 0.029 0.000 1.436 457 G CA -0.505 44.612 45.100 0.028 0.000 0.928 457 G HN 1.265 nan 8.290 nan 0.000 0.520 458 V N 1.704 121.630 119.914 0.020 0.000 2.637 458 V HA 0.231 4.351 4.120 -0.000 0.000 0.296 458 V C 0.591 176.692 176.094 0.011 0.000 1.046 458 V CA -0.093 62.211 62.300 0.007 0.000 1.066 458 V CB 1.135 32.959 31.823 0.002 0.000 0.968 458 V HN 0.528 nan 8.190 nan 0.000 0.483 459 I N 4.122 124.677 120.570 -0.027 0.000 2.352 459 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 459 I C 0.876 176.961 176.117 -0.053 0.000 1.036 459 I CA 0.451 61.725 61.300 -0.042 0.000 1.336 459 I CB 0.857 38.738 38.000 -0.198 0.000 1.407 459 I HN 0.732 nan 8.210 nan 0.000 0.497 460 G N 6.423 115.218 108.800 -0.008 0.000 2.453 460 G HA2 0.618 4.578 3.960 -0.000 0.000 0.323 460 G HA3 0.618 4.578 3.960 -0.000 0.000 0.323 460 G C -0.698 174.202 174.900 -0.001 0.000 1.198 460 G CA -0.789 44.305 45.100 -0.010 0.000 0.959 460 G HN 0.391 nan 8.290 nan 0.000 0.482 461 L N 0.755 121.973 121.223 -0.010 0.000 2.426 461 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 461 L C 0.995 177.873 176.870 0.014 0.000 1.169 461 L CA 0.222 55.061 54.840 -0.001 0.000 0.836 461 L CB 1.423 43.477 42.059 -0.008 0.000 1.112 461 L HN 0.643 nan 8.230 nan 0.000 0.465 462 T N 2.443 117.011 114.554 0.024 0.000 2.590 462 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 462 T C -1.151 173.561 174.700 0.021 0.000 0.989 462 T CA -0.579 61.535 62.100 0.023 0.000 1.091 462 T CB 1.642 70.530 68.868 0.033 0.000 1.460 462 T HN 0.904 nan 8.240 nan 0.000 0.499 463 N N 0.000 118.711 118.700 0.019 0.000 1.763 463 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 463 N CA 0.000 53.060 53.050 0.016 0.000 0.885 463 N CB 0.000 38.494 38.487 0.011 0.000 1.341 463 N HN 0.000 nan 8.380 nan 0.000 0.667