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 1k94_1_B DATA FIRST_RESID 353 DATA SEQUENCE SVYTYFSAVA GQDGEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD QDGSGTVEHH ELRQAIGLMG DATA SEQUENCE YRLSPQTLTT IVKRYSKNGR IFFDDYVACC VKLRALTDFF RKRDHLQQGS DATA SEQUENCE ANFIYDDFLQ GTMAI 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 353 S HA 0.000 nan 4.470 nan 0.000 0.327 353 S C 0.000 174.185 174.600 -0.691 0.000 1.055 353 S CA 0.000 57.993 58.200 -0.346 0.000 1.107 353 S CB 0.000 63.133 63.200 -0.113 0.000 0.593 354 V N 0.972 120.467 119.914 -0.697 0.000 2.626 354 V HA -0.034 4.086 4.120 -0.001 0.000 0.252 354 V C 1.672 177.454 176.094 -0.519 0.000 1.067 354 V CA 1.687 63.539 62.300 -0.746 0.000 1.081 354 V CB -1.143 29.849 31.823 -1.384 0.000 0.686 354 V HN 0.802 nan 8.190 nan 0.000 0.468 355 Y N 0.154 120.376 120.300 -0.130 0.000 2.439 355 Y HA -0.112 4.437 4.550 -0.001 0.000 0.292 355 Y C 2.641 178.570 175.900 0.048 0.000 1.130 355 Y CA 1.330 59.480 58.100 0.084 0.000 1.254 355 Y CB -0.694 37.898 38.460 0.219 0.000 1.000 355 Y HN 0.209 nan 8.280 nan 0.000 0.554 356 T N -0.551 113.961 114.554 -0.070 0.000 2.777 356 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 356 T C 1.449 176.141 174.700 -0.013 0.000 1.040 356 T CA 1.487 63.528 62.100 -0.099 0.000 1.141 356 T CB -0.528 68.171 68.868 -0.282 0.000 0.868 356 T HN 0.458 nan 8.240 nan 0.000 0.444 357 Y N -0.173 120.132 120.300 0.010 0.000 2.242 357 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 357 Y C 2.227 178.096 175.900 -0.051 0.000 1.137 357 Y CA 0.421 58.504 58.100 -0.028 0.000 1.181 357 Y CB -0.357 38.074 38.460 -0.049 0.000 0.989 357 Y HN 0.151 nan 8.280 nan 0.000 0.527 358 F N 1.421 121.322 119.950 -0.081 0.000 2.102 358 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 358 F C 2.690 178.436 175.800 -0.089 0.000 1.105 358 F CA 1.648 59.496 58.000 -0.253 0.000 1.239 358 F CB -0.597 38.152 39.000 -0.418 0.000 0.991 358 F HN 0.014 nan 8.300 nan 0.000 0.474 359 S N 0.415 116.204 115.700 0.148 0.000 2.419 359 S HA -0.117 4.353 4.470 -0.001 0.000 0.233 359 S C 2.122 176.695 174.600 -0.045 0.000 1.016 359 S CA 0.743 58.975 58.200 0.053 0.000 0.974 359 S CB -1.058 62.211 63.200 0.115 0.000 0.786 359 S HN 0.441 nan 8.310 nan 0.000 0.492 360 A N 1.251 124.061 122.820 -0.017 0.000 2.014 360 A HA 0.226 4.546 4.320 -0.001 0.000 0.218 360 A C 2.276 179.816 177.584 -0.073 0.000 1.163 360 A CA 1.249 53.277 52.037 -0.015 0.000 0.652 360 A CB -0.589 18.444 19.000 0.055 0.000 0.808 360 A HN 1.174 nan 8.150 nan 0.000 0.449 361 V N -4.330 115.494 119.914 -0.150 0.000 3.645 361 V HA 0.614 4.733 4.120 -0.001 0.000 0.275 361 V C 1.045 176.981 176.094 -0.263 0.000 1.356 361 V CA 0.011 62.204 62.300 -0.178 0.000 1.051 361 V CB -0.994 30.730 31.823 -0.166 0.000 0.828 361 V HN 0.521 nan 8.190 nan 0.000 0.441 362 A N 1.578 124.158 122.820 -0.400 0.000 2.531 362 A HA 0.558 4.877 4.320 -0.001 0.000 0.236 362 A C 1.063 178.520 177.584 -0.212 0.000 1.062 362 A CA 0.694 52.467 52.037 -0.440 0.000 0.760 362 A CB -0.442 18.249 19.000 -0.514 0.000 0.995 362 A HN 0.921 nan 8.150 nan 0.000 0.501 363 G N -0.128 108.576 108.800 -0.160 0.000 2.611 363 G HA2 0.333 4.292 3.960 -0.001 0.000 0.273 363 G HA3 0.333 4.292 3.960 -0.001 0.000 0.273 363 G C 0.550 175.414 174.900 -0.060 0.000 1.305 363 G CA -0.311 44.737 45.100 -0.087 0.000 1.010 363 G HN 0.689 nan 8.290 nan 0.000 0.509 364 Q N -0.163 119.615 119.800 -0.036 0.000 2.500 364 Q HA -0.059 4.281 4.340 -0.001 0.000 0.213 364 Q C 1.409 177.403 176.000 -0.010 0.000 0.974 364 Q CA 1.134 56.924 55.803 -0.022 0.000 0.918 364 Q CB 0.076 28.805 28.738 -0.016 0.000 0.980 364 Q HN 0.765 nan 8.270 nan 0.000 0.505 365 D N -1.744 118.651 120.400 -0.007 0.000 2.340 365 D HA 0.133 4.772 4.640 -0.001 0.000 0.217 365 D C 1.011 177.329 176.300 0.031 0.000 1.081 365 D CA 0.483 54.490 54.000 0.012 0.000 0.842 365 D CB -0.124 40.685 40.800 0.015 0.000 0.934 365 D HN 0.145 nan 8.370 nan 0.000 0.511 366 G N -0.143 108.669 108.800 0.021 0.000 2.153 366 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 366 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 366 G C -0.067 174.914 174.900 0.134 0.000 0.994 366 G CA 0.419 45.561 45.100 0.071 0.000 0.698 366 G HN 0.487 nan 8.290 nan 0.000 0.521 367 E N -1.485 118.744 120.200 0.049 0.000 2.393 367 E HA 0.699 5.049 4.350 -0.001 0.000 0.265 367 E C -0.192 176.365 176.600 -0.072 0.000 0.941 367 E CA -0.658 55.796 56.400 0.091 0.000 0.801 367 E CB 2.676 32.440 29.700 0.107 0.000 1.313 367 E HN 0.714 nan 8.360 nan 0.000 0.435 368 V N -1.201 118.697 119.914 -0.026 0.000 2.735 368 V HA 0.514 4.633 4.120 -0.001 0.000 0.310 368 V C -0.767 175.331 176.094 0.006 0.000 1.061 368 V CA -0.968 61.278 62.300 -0.090 0.000 0.913 368 V CB 1.637 33.359 31.823 -0.168 0.000 1.005 368 V HN 0.757 nan 8.190 nan 0.000 0.428 369 D N 3.463 123.858 120.400 -0.008 0.000 2.529 369 D HA 0.620 5.260 4.640 -0.001 0.000 0.273 369 D C 1.276 177.594 176.300 0.031 0.000 1.197 369 D CA -0.094 53.917 54.000 0.018 0.000 1.070 369 D CB 1.321 42.125 40.800 0.008 0.000 1.134 369 D HN 0.758 nan 8.370 nan 0.000 0.590 370 A N -0.525 122.317 122.820 0.038 0.000 1.917 370 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 370 A C 1.923 179.538 177.584 0.052 0.000 1.182 370 A CA 1.911 53.977 52.037 0.049 0.000 0.633 370 A CB -0.903 18.122 19.000 0.042 0.000 0.819 370 A HN 0.672 nan 8.150 nan 0.000 0.448 371 E N 0.154 120.374 120.200 0.033 0.000 2.106 371 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 371 E C 1.839 178.451 176.600 0.019 0.000 0.984 371 E CA 1.438 57.856 56.400 0.030 0.000 0.806 371 E CB -0.194 29.515 29.700 0.015 0.000 0.750 371 E HN 0.780 nan 8.360 nan 0.000 0.458 372 E N 0.316 120.513 120.200 -0.005 0.000 2.152 372 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 372 E C 2.119 178.703 176.600 -0.026 0.000 0.983 372 E CA 0.575 56.949 56.400 -0.043 0.000 0.818 372 E CB -0.086 29.556 29.700 -0.097 0.000 0.758 372 E HN 0.104 nan 8.360 nan 0.000 0.467 373 L N 1.435 122.675 121.223 0.028 0.000 2.056 373 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 373 L C 2.406 179.373 176.870 0.161 0.000 1.078 373 L CA 1.816 56.720 54.840 0.107 0.000 0.749 373 L CB -0.449 41.706 42.059 0.160 0.000 0.901 373 L HN 0.069 nan 8.230 nan 0.000 0.433 374 Q N -0.583 119.301 119.800 0.141 0.000 2.096 374 Q HA -0.270 4.069 4.340 -0.001 0.000 0.204 374 Q C 2.368 178.451 176.000 0.138 0.000 0.982 374 Q CA 2.007 57.916 55.803 0.178 0.000 0.850 374 Q CB -0.065 28.753 28.738 0.134 0.000 0.901 374 Q HN 0.489 nan 8.270 nan 0.000 0.422 375 R N -0.411 120.131 120.500 0.070 0.000 2.075 375 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 375 R C 2.696 179.009 176.300 0.021 0.000 1.126 375 R CA 1.354 57.470 56.100 0.026 0.000 0.963 375 R CB -0.690 29.605 30.300 -0.009 0.000 0.858 375 R HN 0.431 nan 8.270 nan 0.000 0.435 376 C N 0.712 120.037 119.300 0.041 0.000 2.432 376 C HA -0.042 4.418 4.460 -0.001 0.000 0.277 376 C C 2.372 177.455 174.990 0.156 0.000 1.249 376 C CA 0.738 59.794 59.018 0.064 0.000 1.725 376 C CB -0.951 26.798 27.740 0.015 0.000 2.028 376 C HN 0.466 nan 8.230 nan 0.000 0.477 377 L N 0.524 121.908 121.223 0.268 0.000 2.141 377 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 377 L C 2.756 179.772 176.870 0.244 0.000 1.094 377 L CA 1.898 56.970 54.840 0.387 0.000 0.763 377 L CB -0.972 41.446 42.059 0.598 0.000 0.908 377 L HN 0.409 nan 8.230 nan 0.000 0.437 378 T N -1.289 113.344 114.554 0.132 0.000 2.821 378 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 378 T C 1.935 176.607 174.700 -0.047 0.000 1.046 378 T CA 0.975 63.096 62.100 0.034 0.000 1.139 378 T CB -0.063 68.811 68.868 0.009 0.000 0.871 378 T HN 0.273 nan 8.240 nan 0.000 0.454 379 Q N 0.970 120.686 119.800 -0.139 0.000 2.230 379 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 379 Q C 2.744 178.485 176.000 -0.432 0.000 0.963 379 Q CA 1.286 56.837 55.803 -0.420 0.000 0.866 379 Q CB -0.320 27.980 28.738 -0.731 0.000 0.931 379 Q HN 0.688 nan 8.270 nan 0.000 0.452 380 S N -0.847 114.821 115.700 -0.053 0.000 2.423 380 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 380 S C 1.532 176.287 174.600 0.258 0.000 1.014 380 S CA 1.083 59.426 58.200 0.238 0.000 0.965 380 S CB -0.248 63.126 63.200 0.290 0.000 0.785 380 S HN 0.478 nan 8.310 nan 0.000 0.495 381 G N 0.786 109.678 108.800 0.153 0.000 2.147 381 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 381 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 381 G C 0.413 175.397 174.900 0.141 0.000 1.005 381 G CA 0.351 45.514 45.100 0.105 0.000 0.713 381 G HN 0.678 nan 8.290 nan 0.000 0.515 382 I N 1.529 122.258 120.570 0.266 0.000 2.614 382 I HA -0.046 4.124 4.170 -0.001 0.000 0.258 382 I C 2.107 178.268 176.117 0.074 0.000 1.189 382 I CA 2.019 63.464 61.300 0.240 0.000 1.462 382 I CB -0.160 38.089 38.000 0.416 0.000 1.092 382 I HN 0.477 nan 8.210 nan 0.000 0.442 383 N N 0.106 118.793 118.700 -0.021 0.000 2.424 383 N HA 0.079 4.818 4.740 -0.001 0.000 0.178 383 N C 1.505 176.788 175.510 -0.378 0.000 1.060 383 N CA 0.860 53.756 53.050 -0.257 0.000 0.901 383 N CB -0.533 37.827 38.487 -0.212 0.000 0.979 383 N HN 0.393 nan 8.380 nan 0.000 0.451 384 G N 1.607 110.260 108.800 -0.246 0.000 2.629 384 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.313 384 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.313 384 G C 0.844 175.579 174.900 -0.276 0.000 1.217 384 G CA 2.086 47.018 45.100 -0.280 0.000 0.994 384 G HN 0.561 nan 8.290 nan 0.000 0.549 385 T N -1.556 112.769 114.554 -0.382 0.000 3.129 385 T HA 0.388 4.737 4.350 -0.001 0.000 0.251 385 T C 1.180 175.805 174.700 -0.124 0.000 1.117 385 T CA 0.813 62.775 62.100 -0.229 0.000 1.034 385 T CB -0.166 68.588 68.868 -0.191 0.000 0.968 385 T HN 0.550 nan 8.240 nan 0.000 0.526 386 Y N 2.473 122.642 120.300 -0.217 0.000 2.240 386 Y HA 0.382 4.931 4.550 -0.002 0.000 0.341 386 Y C 1.538 177.340 175.900 -0.163 0.000 1.326 386 Y CA -1.157 56.804 58.100 -0.232 0.000 1.569 386 Y CB 0.530 38.656 38.460 -0.556 0.000 1.426 386 Y HN 0.194 nan 8.280 nan 0.000 0.587 387 S N 0.822 116.580 115.700 0.096 0.000 2.614 387 S HA 0.377 4.847 4.470 -0.001 0.000 0.265 387 S C -2.580 171.981 174.600 -0.064 0.000 1.303 387 S CA -1.286 56.926 58.200 0.022 0.000 1.000 387 S CB 1.083 64.307 63.200 0.040 0.000 0.935 387 S HN 0.253 nan 8.310 nan 0.000 0.551 388 P HA 0.350 nan 4.420 nan 0.000 0.277 388 P C -0.815 176.407 177.300 -0.131 0.000 1.276 388 P CA -0.504 62.519 63.100 -0.129 0.000 0.788 388 P CB 0.183 31.872 31.700 -0.018 0.000 1.114 389 F N -0.677 119.360 119.950 0.145 0.000 2.375 389 F HA 0.258 4.785 4.527 -0.001 0.000 0.333 389 F C 1.361 177.210 175.800 0.082 0.000 1.104 389 F CA -0.193 57.877 58.000 0.118 0.000 1.149 389 F CB 0.151 39.224 39.000 0.122 0.000 1.190 389 F HN 0.172 nan 8.300 nan 0.000 0.533 390 S N 2.989 118.856 115.700 0.279 0.000 2.600 390 S HA 0.172 4.642 4.470 -0.001 0.000 0.265 390 S C 1.129 175.814 174.600 0.143 0.000 1.325 390 S CA -0.768 57.528 58.200 0.160 0.000 1.002 390 S CB 0.700 63.972 63.200 0.120 0.000 0.921 390 S HN 0.827 nan 8.310 nan 0.000 0.554 391 L N 0.129 121.409 121.223 0.095 0.000 2.083 391 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 391 L C 2.660 179.566 176.870 0.060 0.000 1.083 391 L CA 2.105 56.990 54.840 0.075 0.000 0.752 391 L CB -0.514 41.576 42.059 0.052 0.000 0.899 391 L HN 0.958 nan 8.230 nan 0.000 0.433 392 E N -0.393 119.839 120.200 0.054 0.000 2.077 392 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 392 E C 1.928 178.546 176.600 0.031 0.000 0.989 392 E CA 2.149 58.571 56.400 0.038 0.000 0.800 392 E CB -0.286 29.436 29.700 0.037 0.000 0.746 392 E HN 0.449 nan 8.360 nan 0.000 0.452 393 T N -0.583 113.998 114.554 0.046 0.000 2.821 393 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 393 T C 1.987 176.659 174.700 -0.046 0.000 1.046 393 T CA 1.276 63.374 62.100 -0.003 0.000 1.139 393 T CB -0.546 68.340 68.868 0.030 0.000 0.871 393 T HN 0.293 nan 8.240 nan 0.000 0.454 394 C N 1.322 120.628 119.300 0.009 0.000 2.435 394 C HA 0.031 4.491 4.460 -0.001 0.000 0.279 394 C C 2.835 177.839 174.990 0.022 0.000 1.321 394 C CA 0.269 59.297 59.018 0.015 0.000 1.752 394 C CB -0.968 26.822 27.740 0.083 0.000 1.959 394 C HN 0.539 nan 8.230 nan 0.000 0.500 395 R N 1.382 121.896 120.500 0.023 0.000 2.081 395 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 395 R C 2.031 178.336 176.300 0.009 0.000 1.131 395 R CA 1.782 57.894 56.100 0.020 0.000 0.960 395 R CB -0.436 29.874 30.300 0.016 0.000 0.856 395 R HN 0.700 nan 8.270 nan 0.000 0.436 396 I N -2.451 118.116 120.570 -0.006 0.000 2.617 396 I HA -0.092 4.077 4.170 -0.001 0.000 0.256 396 I C 2.085 178.196 176.117 -0.010 0.000 1.167 396 I CA 1.137 62.428 61.300 -0.016 0.000 1.469 396 I CB -0.307 37.675 38.000 -0.031 0.000 1.098 396 I HN 0.037 nan 8.210 nan 0.000 0.436 397 M N 1.238 120.829 119.600 -0.015 0.000 2.117 397 M HA -0.116 4.364 4.480 -0.001 0.000 0.262 397 M C 2.379 178.703 176.300 0.040 0.000 1.065 397 M CA 2.021 57.327 55.300 0.009 0.000 1.114 397 M CB -0.330 32.257 32.600 -0.023 0.000 1.361 397 M HN 0.282 nan 8.290 nan 0.000 0.408 398 I N -0.007 120.590 120.570 0.045 0.000 2.202 398 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 398 I C 2.706 178.845 176.117 0.037 0.000 1.091 398 I CA 1.132 62.467 61.300 0.059 0.000 1.368 398 I CB -0.533 37.504 38.000 0.063 0.000 1.058 398 I HN 0.240 nan 8.210 nan 0.000 0.410 399 A N 0.566 123.399 122.820 0.023 0.000 1.940 399 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 399 A C 2.414 180.003 177.584 0.009 0.000 1.176 399 A CA 1.925 53.969 52.037 0.012 0.000 0.631 399 A CB -0.730 18.268 19.000 -0.003 0.000 0.814 399 A HN 0.480 nan 8.150 nan 0.000 0.446 400 M N -1.065 118.545 119.600 0.017 0.000 2.202 400 M HA -0.090 4.390 4.480 -0.001 0.000 0.262 400 M C 0.918 177.233 176.300 0.025 0.000 1.063 400 M CA 1.688 57.005 55.300 0.029 0.000 1.097 400 M CB -0.095 32.541 32.600 0.060 0.000 1.382 400 M HN 0.370 nan 8.290 nan 0.000 0.413 401 L N -0.931 120.303 121.223 0.018 0.000 2.857 401 L HA 0.169 4.508 4.340 -0.001 0.000 0.249 401 L C 0.140 177.000 176.870 -0.018 0.000 1.172 401 L CA -0.428 54.415 54.840 0.004 0.000 0.980 401 L CB 0.142 42.208 42.059 0.011 0.000 1.299 401 L HN 0.006 nan 8.230 nan 0.000 0.535 402 D N 1.054 121.437 120.400 -0.029 0.000 2.767 402 D HA 0.019 4.658 4.640 -0.001 0.000 0.231 402 D C 1.497 177.665 176.300 -0.220 0.000 1.105 402 D CA 0.141 54.100 54.000 -0.068 0.000 1.024 402 D CB 0.295 41.083 40.800 -0.020 0.000 1.123 402 D HN 0.118 nan 8.370 nan 0.000 0.470 403 R N 0.354 120.739 120.500 -0.191 0.000 2.193 403 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 403 R C 0.629 176.676 176.300 -0.421 0.000 1.110 403 R CA 1.264 57.203 56.100 -0.269 0.000 0.988 403 R CB 0.022 30.253 30.300 -0.114 0.000 0.871 403 R HN 0.344 nan 8.270 nan 0.000 0.458 404 D N -1.004 119.217 120.400 -0.297 0.000 2.424 404 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 404 D C -0.379 175.851 176.300 -0.118 0.000 1.150 404 D CA -0.337 53.552 54.000 -0.185 0.000 0.831 404 D CB -0.358 40.411 40.800 -0.052 0.000 0.981 404 D HN 0.138 nan 8.370 nan 0.000 0.500 405 H N 0.722 119.799 119.070 0.012 0.000 2.415 405 H HA -0.148 4.408 4.556 -0.001 0.000 0.323 405 H C 0.779 176.113 175.328 0.009 0.000 1.035 405 H CA 1.317 57.367 56.048 0.004 0.000 1.098 405 H CB -2.284 27.476 29.762 -0.005 0.000 1.575 405 H HN 0.474 nan 8.280 nan 0.000 0.387 406 T N -4.276 110.320 114.554 0.071 0.000 3.054 406 T HA 0.370 4.719 4.350 -0.001 0.000 0.255 406 T C 1.774 176.504 174.700 0.050 0.000 1.035 406 T CA 0.665 62.800 62.100 0.058 0.000 0.941 406 T CB 0.746 69.640 68.868 0.043 0.000 1.026 406 T HN 0.838 nan 8.240 nan 0.000 0.533 407 G N 1.412 110.243 108.800 0.052 0.000 2.166 407 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 407 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 407 G C -0.094 174.832 174.900 0.043 0.000 0.986 407 G CA 0.613 45.739 45.100 0.043 0.000 0.683 407 G HN 0.712 nan 8.290 nan 0.000 0.527 408 K N -1.184 119.245 120.400 0.049 0.000 2.466 408 K HA 0.725 5.044 4.320 -0.001 0.000 0.260 408 K C -0.526 176.125 176.600 0.086 0.000 1.011 408 K CA -1.014 55.310 56.287 0.062 0.000 0.871 408 K CB 1.924 34.456 32.500 0.054 0.000 1.404 408 K HN 0.126 nan 8.250 nan 0.000 0.450 409 M N 1.254 120.931 119.600 0.129 0.000 2.181 409 M HA 0.392 4.872 4.480 -0.001 0.000 0.323 409 M C -0.414 176.052 176.300 0.276 0.000 1.004 409 M CA -0.318 55.094 55.300 0.186 0.000 0.941 409 M CB 1.424 34.166 32.600 0.237 0.000 1.579 409 M HN 0.786 nan 8.290 nan 0.000 0.427 410 G N 2.072 111.005 108.800 0.222 0.000 2.535 410 G HA2 0.252 4.211 3.960 -0.001 0.000 0.303 410 G HA3 0.252 4.211 3.960 -0.001 0.000 0.303 410 G C -0.049 174.966 174.900 0.192 0.000 1.237 410 G CA -0.583 44.679 45.100 0.270 0.000 0.986 410 G HN 0.872 nan 8.290 nan 0.000 0.494 411 F N 0.030 119.974 119.950 -0.010 0.000 2.095 411 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 411 F C 2.449 178.167 175.800 -0.136 0.000 1.104 411 F CA 2.339 60.165 58.000 -0.291 0.000 1.232 411 F CB -0.130 38.745 39.000 -0.209 0.000 0.987 411 F HN 0.590 nan 8.300 nan 0.000 0.475 412 N N -0.005 118.722 118.700 0.045 0.000 2.069 412 N HA -0.235 4.504 4.740 -0.001 0.000 0.191 412 N C 1.994 177.442 175.510 -0.104 0.000 1.031 412 N CA 1.140 54.173 53.050 -0.027 0.000 0.852 412 N CB -0.272 38.245 38.487 0.050 0.000 1.018 412 N HN 0.392 nan 8.380 nan 0.000 0.423 413 A N 0.351 123.148 122.820 -0.038 0.000 1.933 413 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 413 A C 1.941 179.505 177.584 -0.034 0.000 1.175 413 A CA 0.877 52.904 52.037 -0.017 0.000 0.628 413 A CB -0.906 18.119 19.000 0.042 0.000 0.814 413 A HN 0.523 nan 8.150 nan 0.000 0.444 414 F N 0.705 120.516 119.950 -0.231 0.000 2.146 414 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 414 F C 2.132 177.802 175.800 -0.217 0.000 1.096 414 F CA 2.069 59.924 58.000 -0.242 0.000 1.275 414 F CB -0.230 38.459 39.000 -0.518 0.000 1.008 414 F HN 0.214 nan 8.300 nan 0.000 0.480 415 K N 0.334 120.476 120.400 -0.429 0.000 2.103 415 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 415 K C 2.009 178.490 176.600 -0.197 0.000 1.048 415 K CA 1.930 58.028 56.287 -0.315 0.000 0.930 415 K CB -0.225 32.036 32.500 -0.398 0.000 0.716 415 K HN 0.389 nan 8.250 nan 0.000 0.444 416 E N 0.286 120.372 120.200 -0.189 0.000 2.072 416 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 416 E C 1.998 178.474 176.600 -0.208 0.000 0.985 416 E CA 1.056 57.362 56.400 -0.156 0.000 0.801 416 E CB -0.078 29.555 29.700 -0.111 0.000 0.750 416 E HN 0.211 nan 8.360 nan 0.000 0.452 417 L N 0.867 121.958 121.223 -0.219 0.000 2.017 417 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 417 L C 2.035 178.733 176.870 -0.286 0.000 1.073 417 L CA 1.686 56.384 54.840 -0.236 0.000 0.745 417 L CB -0.584 41.389 42.059 -0.143 0.000 0.894 417 L HN 0.334 nan 8.230 nan 0.000 0.432 418 W N 0.235 121.176 121.300 -0.599 0.000 2.338 418 W HA -0.307 4.352 4.660 -0.001 0.000 0.304 418 W C 2.144 178.455 176.519 -0.347 0.000 1.212 418 W CA 1.743 58.773 57.345 -0.525 0.000 1.264 418 W CB -0.083 28.987 29.460 -0.649 0.000 1.142 418 W HN 0.392 nan 8.180 nan 0.000 0.512 419 A N 0.709 123.355 122.820 -0.289 0.000 1.898 419 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 419 A C 2.092 179.378 177.584 -0.497 0.000 1.181 419 A CA 2.406 54.230 52.037 -0.354 0.000 0.620 419 A CB -1.299 17.572 19.000 -0.215 0.000 0.819 419 A HN 0.315 nan 8.150 nan 0.000 0.442 420 A N -0.239 122.223 122.820 -0.596 0.000 1.898 420 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 420 A C 2.162 178.994 177.584 -1.255 0.000 1.181 420 A CA 1.432 52.844 52.037 -1.041 0.000 0.620 420 A CB -0.610 17.684 19.000 -1.176 0.000 0.819 420 A HN 0.463 nan 8.150 nan 0.000 0.442 421 L N -0.648 120.118 121.223 -0.761 0.000 2.083 421 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 421 L C 2.286 178.987 176.870 -0.282 0.000 1.083 421 L CA 1.708 56.343 54.840 -0.342 0.000 0.752 421 L CB -0.621 41.347 42.059 -0.151 0.000 0.899 421 L HN 0.427 nan 8.230 nan 0.000 0.433 422 N N -0.208 118.184 118.700 -0.514 0.000 2.244 422 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 422 N C 1.871 177.255 175.510 -0.210 0.000 1.016 422 N CA 1.193 54.002 53.050 -0.402 0.000 0.866 422 N CB -0.157 37.997 38.487 -0.554 0.000 0.980 422 N HN 0.299 nan 8.380 nan 0.000 0.430 423 A N 0.341 122.981 122.820 -0.300 0.000 1.877 423 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 423 A C 1.467 179.086 177.584 0.057 0.000 1.186 423 A CA 1.035 52.960 52.037 -0.186 0.000 0.620 423 A CB -0.799 17.999 19.000 -0.336 0.000 0.822 423 A HN 0.378 nan 8.150 nan 0.000 0.443 424 W N 0.259 121.583 121.300 0.039 0.000 2.402 424 W HA -0.038 4.621 4.660 -0.002 0.000 0.286 424 W C 2.128 178.874 176.519 0.378 0.000 1.221 424 W CA 1.353 58.803 57.345 0.175 0.000 1.257 424 W CB -0.707 28.773 29.460 0.034 0.000 1.120 424 W HN 0.445 nan 8.180 nan 0.000 0.551 425 K N 1.188 121.874 120.400 0.478 0.000 2.025 425 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 425 K C 1.723 178.530 176.600 0.344 0.000 1.049 425 K CA 1.834 58.401 56.287 0.466 0.000 0.933 425 K CB -0.521 32.148 32.500 0.281 0.000 0.714 425 K HN 0.010 nan 8.250 nan 0.000 0.438 426 E N 0.237 120.559 120.200 0.204 0.000 2.077 426 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 426 E C 1.909 178.617 176.600 0.179 0.000 0.989 426 E CA 1.420 57.905 56.400 0.142 0.000 0.800 426 E CB -0.250 29.486 29.700 0.061 0.000 0.746 426 E HN 0.492 nan 8.360 nan 0.000 0.452 427 N N 0.042 118.886 118.700 0.239 0.000 2.166 427 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 427 N C 1.764 177.396 175.510 0.202 0.000 1.019 427 N CA 0.604 53.790 53.050 0.225 0.000 0.856 427 N CB -0.179 38.495 38.487 0.311 0.000 0.993 427 N HN 0.049 nan 8.380 nan 0.000 0.426 428 F N 2.022 122.028 119.950 0.092 0.000 2.102 428 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 428 F C 2.326 178.097 175.800 -0.050 0.000 1.105 428 F CA 1.337 59.251 58.000 -0.143 0.000 1.239 428 F CB -0.074 38.849 39.000 -0.128 0.000 0.991 428 F HN -0.023 nan 8.300 nan 0.000 0.474 429 M N -0.786 118.958 119.600 0.240 0.000 2.117 429 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 429 M C 2.033 178.340 176.300 0.012 0.000 1.065 429 M CA 1.921 57.298 55.300 0.129 0.000 1.114 429 M CB -1.552 31.131 32.600 0.138 0.000 1.361 429 M HN 0.102 nan 8.290 nan 0.000 0.408 430 T N 1.464 116.030 114.554 0.021 0.000 2.737 430 T HA -0.076 4.274 4.350 -0.001 0.000 0.265 430 T C 1.903 176.573 174.700 -0.050 0.000 1.038 430 T CA 1.866 63.964 62.100 -0.005 0.000 1.144 430 T CB -0.460 68.419 68.868 0.018 0.000 0.866 430 T HN 0.449 nan 8.240 nan 0.000 0.434 431 V N 0.254 120.110 119.914 -0.096 0.000 2.951 431 V HA 0.129 4.249 4.120 -0.001 0.000 0.255 431 V C 1.123 177.089 176.094 -0.213 0.000 1.088 431 V CA 0.978 63.196 62.300 -0.137 0.000 1.109 431 V CB -0.539 31.200 31.823 -0.139 0.000 0.724 431 V HN 0.204 nan 8.190 nan 0.000 0.471 432 D N 1.116 121.329 120.400 -0.312 0.000 2.671 432 D HA 0.078 4.717 4.640 -0.001 0.000 0.228 432 D C 1.485 177.688 176.300 -0.163 0.000 1.102 432 D CA 0.262 54.060 54.000 -0.337 0.000 1.044 432 D CB -0.091 40.417 40.800 -0.487 0.000 1.113 432 D HN 0.575 nan 8.370 nan 0.000 0.480 433 Q N 0.313 120.048 119.800 -0.109 0.000 2.437 433 Q HA -0.114 4.226 4.340 -0.001 0.000 0.210 433 Q C 0.585 176.562 176.000 -0.038 0.000 0.972 433 Q CA 1.035 56.805 55.803 -0.054 0.000 0.903 433 Q CB 0.195 28.915 28.738 -0.030 0.000 0.967 433 Q HN 0.494 nan 8.270 nan 0.000 0.486 434 D N -1.217 119.155 120.400 -0.046 0.000 2.363 434 D HA 0.083 4.723 4.640 -0.001 0.000 0.214 434 D C 0.825 177.108 176.300 -0.027 0.000 1.093 434 D CA 0.342 54.326 54.000 -0.026 0.000 0.837 434 D CB -0.084 40.708 40.800 -0.013 0.000 0.948 434 D HN 0.145 nan 8.370 nan 0.000 0.507 435 G N 1.150 109.927 108.800 -0.038 0.000 2.356 435 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.296 435 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.296 435 G C 0.921 175.821 174.900 0.001 0.000 1.022 435 G CA 0.867 45.961 45.100 -0.011 0.000 0.961 435 G HN 0.626 nan 8.290 nan 0.000 0.510 436 S N -1.307 114.370 115.700 -0.038 0.000 2.558 436 S HA 0.391 4.861 4.470 -0.001 0.000 0.217 436 S C 2.169 176.761 174.600 -0.013 0.000 0.975 436 S CA 1.054 59.234 58.200 -0.033 0.000 0.912 436 S CB 0.298 63.449 63.200 -0.081 0.000 0.776 436 S HN 2.308 nan 8.310 nan 0.000 0.526 437 G N 1.141 109.950 108.800 0.016 0.000 2.148 437 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 437 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 437 G C 0.188 175.060 174.900 -0.047 0.000 0.981 437 G CA 0.622 45.784 45.100 0.103 0.000 0.670 437 G HN 1.447 nan 8.290 nan 0.000 0.528 438 T N -3.656 110.777 114.554 -0.201 0.000 2.868 438 T HA 0.682 5.032 4.350 -0.001 0.000 0.306 438 T C -0.781 173.644 174.700 -0.459 0.000 1.224 438 T CA -0.370 61.543 62.100 -0.312 0.000 1.012 438 T CB 2.774 71.304 68.868 -0.563 0.000 1.221 438 T HN 0.877 nan 8.240 nan 0.000 0.499 439 V N 2.048 121.715 119.914 -0.412 0.000 2.370 439 V HA 0.551 4.670 4.120 -0.001 0.000 0.283 439 V C -0.281 175.634 176.094 -0.297 0.000 1.023 439 V CA -0.579 61.469 62.300 -0.421 0.000 0.857 439 V CB 1.077 32.668 31.823 -0.385 0.000 0.985 439 V HN 0.930 nan 8.190 nan 0.000 0.443 440 E N 1.810 121.789 120.200 -0.370 0.000 2.254 440 E HA 0.317 4.667 4.350 -0.001 0.000 0.261 440 E C 1.098 177.412 176.600 -0.476 0.000 1.051 440 E CA -0.536 55.620 56.400 -0.408 0.000 0.902 440 E CB 0.370 29.763 29.700 -0.511 0.000 1.168 440 E HN 0.625 nan 8.360 nan 0.000 0.423 441 H N 1.830 120.661 119.070 -0.398 0.000 2.272 441 H HA -0.250 4.305 4.556 -0.001 0.000 0.289 441 H C 1.603 176.833 175.328 -0.163 0.000 1.100 441 H CA 2.724 58.673 56.048 -0.165 0.000 1.209 441 H CB 0.045 29.839 29.762 0.054 0.000 1.348 441 H HN 0.645 nan 8.280 nan 0.000 0.481 442 H N 0.271 119.462 119.070 0.201 0.000 2.352 442 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 442 H C 2.056 177.378 175.328 -0.011 0.000 1.097 442 H CA 1.377 57.492 56.048 0.112 0.000 1.311 442 H CB -0.639 29.176 29.762 0.088 0.000 1.377 442 H HN 0.556 nan 8.280 nan 0.000 0.504 443 E N 0.577 120.637 120.200 -0.233 0.000 2.107 443 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 443 E C 2.282 178.789 176.600 -0.155 0.000 0.982 443 E CA 0.572 56.862 56.400 -0.182 0.000 0.809 443 E CB -0.026 29.507 29.700 -0.279 0.000 0.756 443 E HN 0.176 nan 8.360 nan 0.000 0.459 444 L N 1.454 122.569 121.223 -0.180 0.000 2.141 444 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 444 L C 2.367 179.178 176.870 -0.098 0.000 1.094 444 L CA 1.499 56.274 54.840 -0.108 0.000 0.763 444 L CB -0.219 41.769 42.059 -0.118 0.000 0.908 444 L HN -0.079 nan 8.230 nan 0.000 0.437 445 R N -0.871 119.546 120.500 -0.139 0.000 2.083 445 R HA -0.235 4.104 4.340 -0.001 0.000 0.237 445 R C 2.391 178.668 176.300 -0.039 0.000 1.137 445 R CA 2.011 58.051 56.100 -0.099 0.000 0.951 445 R CB -0.340 29.911 30.300 -0.082 0.000 0.851 445 R HN 0.596 nan 8.270 nan 0.000 0.434 446 Q N -0.281 119.502 119.800 -0.028 0.000 2.050 446 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 446 Q C 1.956 177.953 176.000 -0.004 0.000 0.980 446 Q CA 1.751 57.547 55.803 -0.012 0.000 0.840 446 Q CB -0.168 28.562 28.738 -0.013 0.000 0.898 446 Q HN 0.473 nan 8.270 nan 0.000 0.424 447 A N 0.893 123.715 122.820 0.004 0.000 1.908 447 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 447 A C 1.993 179.592 177.584 0.026 0.000 1.181 447 A CA 1.453 53.522 52.037 0.053 0.000 0.627 447 A CB -0.729 18.357 19.000 0.142 0.000 0.818 447 A HN 0.508 nan 8.150 nan 0.000 0.445 448 I N -0.468 120.107 120.570 0.009 0.000 2.286 448 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 448 I C 2.623 178.734 176.117 -0.011 0.000 1.115 448 I CA 1.037 62.350 61.300 0.022 0.000 1.392 448 I CB -0.534 37.490 38.000 0.040 0.000 1.065 448 I HN 0.418 nan 8.210 nan 0.000 0.418 449 G N 0.956 109.749 108.800 -0.012 0.000 2.408 449 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 449 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 449 G C 1.679 176.548 174.900 -0.051 0.000 1.150 449 G CA 0.266 45.353 45.100 -0.021 0.000 0.776 449 G HN 0.268 nan 8.290 nan 0.000 0.542 450 L N -0.101 121.099 121.223 -0.039 0.000 2.201 450 L HA 0.076 4.415 4.340 -0.001 0.000 0.212 450 L C 2.731 179.547 176.870 -0.089 0.000 1.105 450 L CA 0.618 55.436 54.840 -0.037 0.000 0.775 450 L CB -0.266 41.797 42.059 0.007 0.000 0.913 450 L HN 0.247 nan 8.230 nan 0.000 0.440 451 M N -0.672 118.826 119.600 -0.169 0.000 2.618 451 M HA 0.106 4.585 4.480 -0.001 0.000 0.240 451 M C 1.314 177.239 176.300 -0.625 0.000 1.123 451 M CA 0.757 55.841 55.300 -0.360 0.000 1.060 451 M CB 0.107 32.440 32.600 -0.446 0.000 1.535 451 M HN 0.420 nan 8.290 nan 0.000 0.507 452 G N 0.410 108.988 108.800 -0.370 0.000 2.143 452 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.249 452 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.249 452 G C -0.256 174.555 174.900 -0.147 0.000 0.981 452 G CA -0.325 44.627 45.100 -0.247 0.000 0.665 452 G HN 0.552 nan 8.290 nan 0.000 0.528 453 Y N -0.461 119.839 120.300 -0.000 0.000 2.334 453 Y HA 0.635 5.184 4.550 -0.001 0.000 0.328 453 Y C 0.966 176.852 175.900 -0.023 0.000 1.130 453 Y CA -1.128 56.961 58.100 -0.018 0.000 1.163 453 Y CB 1.274 39.714 38.460 -0.034 0.000 1.207 453 Y HN 0.098 nan 8.280 nan 0.000 0.471 454 R N 4.613 125.199 120.500 0.143 0.000 2.310 454 R HA 0.485 4.825 4.340 -0.001 0.000 0.316 454 R C -2.081 174.235 176.300 0.026 0.000 1.004 454 R CA -0.672 55.465 56.100 0.062 0.000 0.900 454 R CB 0.263 30.589 30.300 0.042 0.000 1.152 454 R HN 0.711 nan 8.270 nan 0.000 0.513 455 L N 1.068 122.302 121.223 0.018 0.000 2.333 455 L HA 0.679 5.019 4.340 -0.001 0.000 0.263 455 L C 0.047 176.916 176.870 -0.002 0.000 1.014 455 L CA -0.919 53.914 54.840 -0.010 0.000 0.820 455 L CB 1.720 43.764 42.059 -0.025 0.000 1.352 455 L HN 0.475 nan 8.230 nan 0.000 0.421 456 S N -0.603 115.094 115.700 -0.005 0.000 2.600 456 S HA 0.490 4.959 4.470 -0.001 0.000 0.265 456 S C -1.849 172.763 174.600 0.020 0.000 1.325 456 S CA -0.679 57.526 58.200 0.008 0.000 1.002 456 S CB 0.699 63.902 63.200 0.006 0.000 0.921 456 S HN 0.671 nan 8.310 nan 0.000 0.554 457 P HA -0.138 nan 4.420 nan 0.000 0.218 457 P C 1.648 178.992 177.300 0.074 0.000 1.148 457 P CA 1.192 64.335 63.100 0.071 0.000 0.822 457 P CB 0.023 31.767 31.700 0.075 0.000 0.784 458 Q N -0.817 119.010 119.800 0.046 0.000 2.046 458 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 458 Q C 1.708 177.727 176.000 0.032 0.000 0.975 458 Q CA 2.049 57.875 55.803 0.039 0.000 0.836 458 Q CB -0.640 28.112 28.738 0.024 0.000 0.896 458 Q HN 0.113 nan 8.270 nan 0.000 0.428 459 T N 1.664 116.227 114.554 0.016 0.000 2.746 459 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 459 T C 1.710 176.415 174.700 0.009 0.000 1.039 459 T CA 1.120 63.221 62.100 0.003 0.000 1.142 459 T CB -0.267 68.590 68.868 -0.018 0.000 0.866 459 T HN 0.234 nan 8.240 nan 0.000 0.444 460 L N 1.218 122.446 121.223 0.008 0.000 2.042 460 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 460 L C 2.480 179.365 176.870 0.025 0.000 1.076 460 L CA 1.884 56.712 54.840 -0.021 0.000 0.749 460 L CB -1.289 40.726 42.059 -0.073 0.000 0.893 460 L HN 0.167 nan 8.230 nan 0.000 0.432 461 T N -1.105 113.507 114.554 0.096 0.000 2.746 461 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 461 T C 1.722 176.470 174.700 0.079 0.000 1.039 461 T CA 1.906 64.087 62.100 0.135 0.000 1.142 461 T CB -0.414 68.524 68.868 0.117 0.000 0.866 461 T HN 0.463 nan 8.240 nan 0.000 0.444 462 T N 2.009 116.592 114.554 0.048 0.000 2.746 462 T HA 0.022 4.372 4.350 -0.001 0.000 0.267 462 T C 1.948 176.666 174.700 0.029 0.000 1.039 462 T CA 0.916 63.031 62.100 0.026 0.000 1.142 462 T CB -0.359 68.516 68.868 0.011 0.000 0.866 462 T HN 0.341 nan 8.240 nan 0.000 0.444 463 I N 0.669 121.272 120.570 0.054 0.000 2.252 463 I HA -0.133 4.037 4.170 -0.001 0.000 0.245 463 I C 2.443 178.661 176.117 0.167 0.000 1.102 463 I CA 0.865 62.239 61.300 0.124 0.000 1.385 463 I CB -0.398 37.662 38.000 0.101 0.000 1.064 463 I HN 0.086 nan 8.210 nan 0.000 0.414 464 V N 0.966 120.945 119.914 0.109 0.000 2.343 464 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 464 V C 2.399 178.554 176.094 0.102 0.000 1.051 464 V CA 1.799 64.171 62.300 0.119 0.000 1.036 464 V CB -0.672 31.233 31.823 0.137 0.000 0.654 464 V HN 0.388 nan 8.190 nan 0.000 0.451 465 K N -0.092 120.347 120.400 0.065 0.000 2.097 465 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 465 K C 2.349 178.935 176.600 -0.023 0.000 1.049 465 K CA 1.461 57.765 56.287 0.028 0.000 0.933 465 K CB -0.204 32.305 32.500 0.015 0.000 0.717 465 K HN 0.235 nan 8.250 nan 0.000 0.442 466 R N 0.410 120.860 120.500 -0.084 0.000 2.075 466 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 466 R C 1.200 177.263 176.300 -0.394 0.000 1.126 466 R CA 1.728 57.652 56.100 -0.293 0.000 0.963 466 R CB -0.303 29.711 30.300 -0.477 0.000 0.858 466 R HN 0.266 nan 8.270 nan 0.000 0.435 467 Y N -0.288 120.022 120.300 0.017 0.000 2.444 467 Y HA 0.331 4.880 4.550 -0.002 0.000 0.249 467 Y C 0.657 176.600 175.900 0.073 0.000 1.134 467 Y CA 0.052 58.173 58.100 0.035 0.000 1.261 467 Y CB 0.379 38.850 38.460 0.018 0.000 1.143 467 Y HN 0.045 nan 8.280 nan 0.000 0.523 468 S N 0.834 116.643 115.700 0.181 0.000 2.610 468 S HA 0.498 4.967 4.470 -0.001 0.000 0.273 468 S C -0.535 174.158 174.600 0.154 0.000 1.274 468 S CA -0.809 57.486 58.200 0.158 0.000 1.023 468 S CB 1.504 64.769 63.200 0.108 0.000 0.962 468 S HN 0.189 nan 8.310 nan 0.000 0.523 469 K N 1.496 122.020 120.400 0.205 0.000 2.579 469 K HA 0.361 4.680 4.320 -0.001 0.000 0.250 469 K C -0.871 175.847 176.600 0.196 0.000 0.952 469 K CA -0.547 55.865 56.287 0.208 0.000 0.857 469 K CB 0.912 33.584 32.500 0.286 0.000 1.123 469 K HN 0.864 nan 8.250 nan 0.000 0.433 470 N N 1.825 120.599 118.700 0.123 0.000 2.740 470 N HA -0.250 4.489 4.740 -0.001 0.000 0.248 470 N C 0.590 176.148 175.510 0.081 0.000 1.062 470 N CA 0.629 53.738 53.050 0.098 0.000 0.704 470 N CB -0.827 37.729 38.487 0.115 0.000 0.968 470 N HN 1.086 nan 8.380 nan 0.000 0.547 471 G N -1.156 107.686 108.800 0.071 0.000 2.212 471 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.266 471 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.266 471 G C 0.116 175.020 174.900 0.007 0.000 0.978 471 G CA 0.733 45.862 45.100 0.049 0.000 0.632 471 G HN 0.523 nan 8.290 nan 0.000 0.537 472 R N -0.420 120.072 120.500 -0.014 0.000 2.589 472 R HA 0.710 5.050 4.340 -0.001 0.000 0.293 472 R C -0.279 175.929 176.300 -0.154 0.000 0.963 472 R CA -0.850 55.144 56.100 -0.178 0.000 0.905 472 R CB 1.552 31.611 30.300 -0.402 0.000 1.144 472 R HN 0.213 nan 8.270 nan 0.000 0.459 473 I N 3.626 124.086 120.570 -0.185 0.000 2.328 473 I HA 0.255 4.424 4.170 -0.001 0.000 0.287 473 I C -0.469 175.614 176.117 -0.057 0.000 1.012 473 I CA -0.505 60.797 61.300 0.004 0.000 1.195 473 I CB 0.620 38.672 38.000 0.086 0.000 1.350 473 I HN 0.332 nan 8.210 nan 0.000 0.464 474 F N 4.521 124.553 119.950 0.136 0.000 2.406 474 F HA 0.143 4.670 4.527 0.000 0.000 0.327 474 F C 1.226 177.117 175.800 0.152 0.000 1.153 474 F CA -0.121 57.956 58.000 0.128 0.000 1.218 474 F CB 0.219 39.268 39.000 0.083 0.000 1.215 474 F HN 0.363 nan 8.300 nan 0.000 0.570 475 F N 1.635 121.578 119.950 -0.013 0.000 2.063 475 F HA -0.342 4.184 4.527 -0.002 0.000 0.298 475 F C 2.277 178.141 175.800 0.107 0.000 1.105 475 F CA 2.476 60.329 58.000 -0.245 0.000 1.215 475 F CB -0.545 38.132 39.000 -0.537 0.000 0.972 475 F HN 0.628 nan 8.300 nan 0.000 0.483 476 D N -0.305 120.207 120.400 0.187 0.000 2.104 476 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 476 D C 1.858 178.232 176.300 0.122 0.000 0.994 476 D CA 1.986 56.112 54.000 0.209 0.000 0.830 476 D CB -0.334 40.605 40.800 0.232 0.000 0.959 476 D HN 0.343 nan 8.370 nan 0.000 0.452 477 D N -1.178 119.319 120.400 0.160 0.000 2.149 477 D HA -0.163 4.477 4.640 -0.001 0.000 0.201 477 D C 1.800 178.055 176.300 -0.075 0.000 0.972 477 D CA 0.599 54.687 54.000 0.146 0.000 0.835 477 D CB -0.403 40.572 40.800 0.292 0.000 0.966 477 D HN 0.400 nan 8.370 nan 0.000 0.476 478 Y N 2.070 122.277 120.300 -0.155 0.000 2.145 478 Y HA -0.238 4.312 4.550 -0.001 0.000 0.286 478 Y C 2.168 177.802 175.900 -0.443 0.000 1.145 478 Y CA 1.241 59.186 58.100 -0.258 0.000 1.148 478 Y CB -0.432 38.002 38.460 -0.044 0.000 0.981 478 Y HN -0.240 nan 8.280 nan 0.000 0.507 479 V N 0.873 120.478 119.914 -0.515 0.000 2.343 479 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 479 V C 2.763 178.464 176.094 -0.654 0.000 1.051 479 V CA 1.783 63.682 62.300 -0.668 0.000 1.036 479 V CB -1.639 29.965 31.823 -0.366 0.000 0.654 479 V HN 0.604 nan 8.190 nan 0.000 0.451 480 A N -0.945 121.625 122.820 -0.416 0.000 1.940 480 A HA -0.315 4.004 4.320 -0.001 0.000 0.219 480 A C 2.440 179.729 177.584 -0.490 0.000 1.176 480 A CA 2.214 54.065 52.037 -0.310 0.000 0.631 480 A CB -1.184 17.780 19.000 -0.060 0.000 0.814 480 A HN 0.634 nan 8.150 nan 0.000 0.446 481 C N -1.100 117.672 119.300 -0.881 0.000 2.453 481 C HA -0.145 4.315 4.460 -0.001 0.000 0.277 481 C C 2.895 177.424 174.990 -0.768 0.000 1.262 481 C CA 1.183 59.530 59.018 -1.118 0.000 1.718 481 C CB -1.709 25.173 27.740 -1.430 0.000 2.031 481 C HN 0.691 nan 8.230 nan 0.000 0.480 482 C N 0.414 119.104 119.300 -1.018 0.000 2.413 482 C HA -0.088 4.372 4.460 -0.001 0.000 0.276 482 C C 2.675 177.086 174.990 -0.965 0.000 1.248 482 C CA 1.528 59.820 59.018 -1.211 0.000 1.742 482 C CB -1.397 24.973 27.740 -2.283 0.000 2.017 482 C HN 0.598 nan 8.230 nan 0.000 0.481 483 V N 1.064 120.441 119.914 -0.895 0.000 2.255 483 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 483 V C 2.507 178.489 176.094 -0.187 0.000 1.051 483 V CA 2.338 64.418 62.300 -0.367 0.000 1.018 483 V CB -0.693 30.996 31.823 -0.223 0.000 0.641 483 V HN 0.578 nan 8.190 nan 0.000 0.445 484 K N -0.325 119.948 120.400 -0.211 0.000 2.057 484 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 484 K C 2.155 178.678 176.600 -0.129 0.000 1.049 484 K CA 1.353 57.569 56.287 -0.118 0.000 0.931 484 K CB -0.196 32.270 32.500 -0.057 0.000 0.714 484 K HN 0.370 nan 8.250 nan 0.000 0.440 485 L N 0.503 121.607 121.223 -0.198 0.000 2.017 485 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 485 L C 2.838 179.553 176.870 -0.258 0.000 1.073 485 L CA 1.561 56.246 54.840 -0.259 0.000 0.745 485 L CB -0.454 41.446 42.059 -0.266 0.000 0.894 485 L HN 0.289 nan 8.230 nan 0.000 0.432 486 R N 0.275 120.749 120.500 -0.043 0.000 2.073 486 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 486 R C 2.331 178.679 176.300 0.081 0.000 1.134 486 R CA 1.521 57.708 56.100 0.145 0.000 0.952 486 R CB -0.287 30.205 30.300 0.321 0.000 0.850 486 R HN 0.309 nan 8.270 nan 0.000 0.433 487 A N 1.211 124.061 122.820 0.050 0.000 1.883 487 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 487 A C 2.238 179.870 177.584 0.080 0.000 1.186 487 A CA 1.390 53.460 52.037 0.055 0.000 0.624 487 A CB -0.575 18.434 19.000 0.014 0.000 0.822 487 A HN 0.381 nan 8.150 nan 0.000 0.444 488 L N -0.975 120.270 121.223 0.036 0.000 2.156 488 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 488 L C 2.664 179.621 176.870 0.145 0.000 1.095 488 L CA 1.523 56.428 54.840 0.108 0.000 0.770 488 L CB -0.721 41.350 42.059 0.020 0.000 0.914 488 L HN 0.342 nan 8.230 nan 0.000 0.439 489 T N -1.080 113.472 114.554 -0.004 0.000 2.857 489 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 489 T C 1.387 176.176 174.700 0.148 0.000 1.048 489 T CA 1.211 63.301 62.100 -0.017 0.000 1.139 489 T CB -0.149 68.554 68.868 -0.274 0.000 0.874 489 T HN 0.261 nan 8.240 nan 0.000 0.455 490 D N 0.618 121.114 120.400 0.159 0.000 2.144 490 D HA -0.026 4.614 4.640 -0.001 0.000 0.200 490 D C 1.630 178.074 176.300 0.239 0.000 0.978 490 D CA 0.544 54.653 54.000 0.183 0.000 0.833 490 D CB -0.361 40.536 40.800 0.162 0.000 0.961 490 D HN 0.302 nan 8.370 nan 0.000 0.470 491 F N 0.540 120.562 119.950 0.120 0.000 2.113 491 F HA -0.121 4.406 4.527 -0.001 0.000 0.297 491 F C 1.995 177.930 175.800 0.226 0.000 1.103 491 F CA 0.807 58.892 58.000 0.142 0.000 1.248 491 F CB -0.726 38.339 39.000 0.110 0.000 0.999 491 F HN -0.096 nan 8.300 nan 0.000 0.475 492 F N 1.416 121.343 119.950 -0.038 0.000 2.102 492 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 492 F C 2.543 178.269 175.800 -0.124 0.000 1.105 492 F CA 1.876 59.838 58.000 -0.063 0.000 1.239 492 F CB -0.551 38.477 39.000 0.047 0.000 0.991 492 F HN -0.166 nan 8.300 nan 0.000 0.474 493 R N 0.340 120.959 120.500 0.199 0.000 2.127 493 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 493 R C 2.173 178.416 176.300 -0.095 0.000 1.134 493 R CA 1.718 57.870 56.100 0.086 0.000 0.975 493 R CB -0.359 30.021 30.300 0.134 0.000 0.865 493 R HN 0.312 nan 8.270 nan 0.000 0.447 494 K N -0.157 120.183 120.400 -0.099 0.000 2.147 494 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 494 K C 1.940 178.330 176.600 -0.350 0.000 1.049 494 K CA 1.102 57.318 56.287 -0.119 0.000 0.936 494 K CB 0.066 32.568 32.500 0.003 0.000 0.722 494 K HN -0.038 nan 8.250 nan 0.000 0.446 495 R N 0.619 120.749 120.500 -0.616 0.000 2.223 495 R HA -0.000 4.339 4.340 -0.001 0.000 0.198 495 R C 0.354 175.956 176.300 -1.163 0.000 0.984 495 R CA 0.508 56.005 56.100 -1.003 0.000 1.018 495 R CB 0.020 29.547 30.300 -1.288 0.000 0.945 495 R HN 0.024 nan 8.270 nan 0.000 0.479 496 D N 0.534 120.440 120.400 -0.824 0.000 2.688 496 D HA -0.029 4.610 4.640 -0.001 0.000 0.228 496 D C 0.582 176.687 176.300 -0.324 0.000 1.116 496 D CA 0.133 53.809 54.000 -0.541 0.000 1.023 496 D CB -0.120 40.506 40.800 -0.290 0.000 1.100 496 D HN 0.218 nan 8.370 nan 0.000 0.487 497 H N 1.567 120.534 119.070 -0.172 0.000 2.319 497 H HA -0.142 4.413 4.556 -0.001 0.000 0.297 497 H C 1.387 176.678 175.328 -0.062 0.000 1.097 497 H CA 0.842 56.827 56.048 -0.104 0.000 1.285 497 H CB 0.249 29.948 29.762 -0.105 0.000 1.368 497 H HN 0.367 nan 8.280 nan 0.000 0.495 498 L N 0.710 121.966 121.223 0.055 0.000 2.599 498 L HA -0.004 4.335 4.340 -0.001 0.000 0.230 498 L C 0.444 177.328 176.870 0.024 0.000 1.141 498 L CA 0.487 55.347 54.840 0.033 0.000 0.877 498 L CB -1.050 41.023 42.059 0.023 0.000 1.009 498 L HN 0.304 nan 8.230 nan 0.000 0.447 499 Q N 0.687 120.496 119.800 0.014 0.000 2.439 499 Q HA -0.261 4.078 4.340 -0.001 0.000 0.325 499 Q C 0.962 176.992 176.000 0.049 0.000 1.372 499 Q CA 0.760 56.586 55.803 0.037 0.000 0.909 499 Q CB -1.166 27.596 28.738 0.040 0.000 1.167 499 Q HN 0.756 nan 8.270 nan 0.000 0.418 500 Q N -1.693 118.139 119.800 0.052 0.000 2.217 500 Q HA 0.338 4.678 4.340 -0.001 0.000 0.217 500 Q C 1.117 177.169 176.000 0.087 0.000 0.844 500 Q CA 0.307 56.144 55.803 0.056 0.000 0.957 500 Q CB 0.987 29.748 28.738 0.038 0.000 1.127 500 Q HN 0.497 nan 8.270 nan 0.000 0.503 501 G N 1.304 110.193 108.800 0.149 0.000 2.157 501 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.239 501 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.239 501 G C 0.095 175.173 174.900 0.297 0.000 0.982 501 G CA 0.225 45.438 45.100 0.188 0.000 0.650 501 G HN 0.751 nan 8.290 nan 0.000 0.527 502 S N -1.243 114.637 115.700 0.299 0.000 2.564 502 S HA 1.004 5.473 4.470 -0.001 0.000 0.274 502 S C -0.467 174.145 174.600 0.020 0.000 1.124 502 S CA 0.297 58.676 58.200 0.298 0.000 0.869 502 S CB 2.594 65.877 63.200 0.139 0.000 1.105 502 S HN 2.068 nan 8.310 nan 0.000 0.472 503 A N 1.329 124.076 122.820 -0.122 0.000 2.572 503 A HA 0.790 5.110 4.320 -0.001 0.000 0.295 503 A C -1.155 176.205 177.584 -0.373 0.000 1.072 503 A CA -0.856 50.863 52.037 -0.530 0.000 0.691 503 A CB 1.391 19.613 19.000 -1.297 0.000 1.291 503 A HN 0.918 nan 8.150 nan 0.000 0.404 504 N N -0.026 118.408 118.700 -0.442 0.000 2.430 504 N HA 0.734 5.473 4.740 -0.001 0.000 0.292 504 N C -1.548 173.721 175.510 -0.402 0.000 1.051 504 N CA -0.059 52.855 53.050 -0.228 0.000 0.917 504 N CB 0.514 38.927 38.487 -0.124 0.000 1.164 504 N HN 0.384 nan 8.380 nan 0.000 0.484 505 F N 2.934 122.856 119.950 -0.046 0.000 2.540 505 F HA 0.473 5.000 4.527 -0.001 0.000 0.317 505 F C -0.025 175.818 175.800 0.072 0.000 1.104 505 F CA -0.979 57.032 58.000 0.018 0.000 0.913 505 F CB 1.112 40.180 39.000 0.113 0.000 1.170 505 F HN 0.201 nan 8.300 nan 0.000 0.450 506 I N 3.386 124.127 120.570 0.285 0.000 2.529 506 I HA -0.070 4.099 4.170 -0.001 0.000 0.284 506 I C 1.328 177.639 176.117 0.323 0.000 1.082 506 I CA -0.009 61.433 61.300 0.236 0.000 1.406 506 I CB 0.467 38.573 38.000 0.177 0.000 1.405 506 I HN 0.803 nan 8.210 nan 0.000 0.548 507 Y N 4.984 125.374 120.300 0.149 0.000 2.069 507 Y HA -0.398 4.151 4.550 -0.001 0.000 0.278 507 Y C 2.172 178.201 175.900 0.216 0.000 1.175 507 Y CA 2.524 60.718 58.100 0.156 0.000 1.134 507 Y CB 0.101 38.610 38.460 0.082 0.000 0.965 507 Y HN 0.752 nan 8.280 nan 0.000 0.498 508 D N -0.448 119.988 120.400 0.060 0.000 2.144 508 D HA -0.226 4.414 4.640 -0.001 0.000 0.199 508 D C 1.760 178.060 176.300 -0.000 0.000 0.984 508 D CA 1.695 55.652 54.000 -0.072 0.000 0.834 508 D CB -0.391 40.426 40.800 0.028 0.000 0.955 508 D HN 0.530 nan 8.370 nan 0.000 0.465 509 D N -1.230 119.259 120.400 0.148 0.000 2.097 509 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 509 D C 1.809 178.319 176.300 0.349 0.000 0.984 509 D CA 0.821 54.971 54.000 0.250 0.000 0.826 509 D CB -0.458 40.549 40.800 0.345 0.000 0.973 509 D HN 0.295 nan 8.370 nan 0.000 0.460 510 F N 0.821 120.908 119.950 0.229 0.000 2.091 510 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 510 F C 2.001 177.763 175.800 -0.063 0.000 1.103 510 F CA 1.421 59.498 58.000 0.128 0.000 1.228 510 F CB -0.353 38.639 39.000 -0.014 0.000 0.984 510 F HN 0.012 nan 8.300 nan 0.000 0.477 511 L N -0.052 121.090 121.223 -0.135 0.000 2.046 511 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 511 L C 2.644 179.322 176.870 -0.320 0.000 1.077 511 L CA 1.847 56.504 54.840 -0.305 0.000 0.747 511 L CB -0.864 40.995 42.059 -0.332 0.000 0.896 511 L HN 0.331 nan 8.230 nan 0.000 0.432 512 Q N 0.058 119.706 119.800 -0.254 0.000 2.050 512 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 512 Q C 2.121 177.866 176.000 -0.424 0.000 0.980 512 Q CA 1.880 57.522 55.803 -0.268 0.000 0.840 512 Q CB -0.270 28.355 28.738 -0.188 0.000 0.898 512 Q HN 0.474 nan 8.270 nan 0.000 0.424 513 G N -0.233 108.140 108.800 -0.712 0.000 2.422 513 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 513 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 513 G C 1.497 175.882 174.900 -0.858 0.000 1.146 513 G CA 1.402 45.707 45.100 -1.325 0.000 0.769 513 G HN 0.587 nan 8.290 nan 0.000 0.547 514 T N -2.007 112.131 114.554 -0.694 0.000 2.978 514 T HA 0.113 4.463 4.350 -0.001 0.000 0.262 514 T C 2.316 176.815 174.700 -0.334 0.000 1.063 514 T CA 0.604 62.404 62.100 -0.500 0.000 1.140 514 T CB -0.087 68.377 68.868 -0.674 0.000 0.886 514 T HN 0.025 nan 8.240 nan 0.000 0.470 515 M N 1.496 120.911 119.600 -0.309 0.000 2.394 515 M HA 0.322 4.801 4.480 -0.001 0.000 0.264 515 M C 2.704 178.904 176.300 -0.167 0.000 1.073 515 M CA 0.965 56.144 55.300 -0.201 0.000 1.111 515 M CB -1.365 31.131 32.600 -0.174 0.000 1.401 515 M HN 0.514 nan 8.290 nan 0.000 0.448 516 A N 0.508 123.207 122.820 -0.202 0.000 2.019 516 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 516 A C 1.309 178.830 177.584 -0.105 0.000 1.164 516 A CA 0.913 52.866 52.037 -0.140 0.000 0.644 516 A CB -0.156 18.750 19.000 -0.155 0.000 0.805 516 A HN 0.306 nan 8.150 nan 0.000 0.449 517 I N 0.000 120.493 120.570 -0.129 0.000 2.984 517 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 517 I CA 0.000 61.247 61.300 -0.089 0.000 1.566 517 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 517 I HN 0.000 nan 8.210 nan 0.000 0.494