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 3iug_1_A DATA FIRST_RESID 366 DATA SEQUENCE GERVFGCDLG EHLLNSGFEV PQVLQSCTAF IERYGIVDGI YRLSGVASNI DATA SEQUENCE QRLRHEFDSE HVPDLTKEPY VQDIHSVGSL CKLYFRELPN PLLTYQLYEK DATA SEQUENCE FSDAVSAATD EERLIKIHDV IQQLPPPHYR TLEFLMRHLS LLADYCSITN DATA SEQUENCE MHAKNLAIVW APNLLRSXXX XXXXXXXXXX XXXXXXQSVV VEFILNHVDV DATA SEQUENCE LFS 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 366 G HA2 0.000 nan 3.960 nan 0.000 0.244 366 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 366 G C 0.000 174.935 174.900 0.059 0.000 0.946 366 G CA 0.000 45.133 45.100 0.055 0.000 0.502 367 E N -0.114 120.123 120.200 0.062 0.000 2.364 367 E HA 0.212 4.562 4.350 -0.000 0.000 0.196 367 E C 0.896 177.538 176.600 0.071 0.000 0.990 367 E CA 0.484 56.919 56.400 0.058 0.000 0.886 367 E CB 0.393 30.123 29.700 0.049 0.000 0.866 367 E HN 0.491 nan 8.360 nan 0.000 0.493 368 R N -1.914 118.638 120.500 0.086 0.000 2.728 368 R HA 0.389 4.728 4.340 -0.000 0.000 0.274 368 R C -0.314 176.044 176.300 0.096 0.000 1.030 368 R CA -0.656 55.504 56.100 0.100 0.000 0.876 368 R CB 0.848 31.204 30.300 0.094 0.000 1.259 368 R HN -0.177 nan 8.270 nan 0.000 0.468 369 V N -0.429 119.546 119.914 0.101 0.000 2.948 369 V HA 0.294 4.414 4.120 -0.000 0.000 0.234 369 V C 0.255 176.310 176.094 -0.064 0.000 1.205 369 V CA 0.399 62.651 62.300 -0.080 0.000 1.234 369 V CB -0.048 31.735 31.823 -0.067 0.000 1.020 369 V HN 0.525 nan 8.190 nan 0.000 0.491 370 F N 1.722 121.665 119.950 -0.012 0.000 2.506 370 F HA 0.514 5.041 4.527 -0.000 0.000 0.371 370 F C 1.413 177.174 175.800 -0.065 0.000 1.078 370 F CA 1.243 59.225 58.000 -0.030 0.000 1.195 370 F CB 0.636 39.645 39.000 0.017 0.000 1.099 370 F HN 0.312 nan 8.300 nan 0.000 0.548 371 G N 1.536 110.308 108.800 -0.046 0.000 2.195 371 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 371 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 371 G C 0.014 174.887 174.900 -0.046 0.000 0.984 371 G CA -0.266 44.814 45.100 -0.033 0.000 0.633 371 G HN 0.812 nan 8.290 nan 0.000 0.525 372 C N 1.453 120.712 119.300 -0.069 0.000 2.527 372 C HA 0.575 5.035 4.460 -0.000 0.000 0.396 372 C C 1.069 176.030 174.990 -0.050 0.000 1.289 372 C CA -0.266 58.735 59.018 -0.027 0.000 2.047 372 C CB 0.082 27.828 27.740 0.011 0.000 2.568 372 C HN 0.610 nan 8.230 nan 0.000 0.573 373 D N 3.158 123.560 120.400 0.003 0.000 2.525 373 D HA -0.017 4.623 4.640 -0.000 0.000 0.235 373 D C 1.005 177.323 176.300 0.030 0.000 1.137 373 D CA -0.019 53.991 54.000 0.016 0.000 0.868 373 D CB 0.647 41.483 40.800 0.059 0.000 1.180 373 D HN 0.540 nan 8.370 nan 0.000 0.465 374 L N 4.403 125.617 121.223 -0.015 0.000 2.012 374 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 374 L C 2.113 179.000 176.870 0.028 0.000 1.073 374 L CA 2.514 57.334 54.840 -0.033 0.000 0.748 374 L CB -0.999 40.898 42.059 -0.271 0.000 0.891 374 L HN 0.688 nan 8.230 nan 0.000 0.431 375 G N -1.315 107.516 108.800 0.051 0.000 2.418 375 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 375 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 375 G C 1.498 176.435 174.900 0.061 0.000 1.158 375 G CA 0.773 45.920 45.100 0.078 0.000 0.771 375 G HN 0.569 nan 8.290 nan 0.000 0.545 376 E N -0.181 120.063 120.200 0.074 0.000 2.051 376 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 376 E C 2.149 178.792 176.600 0.072 0.000 0.991 376 E CA 1.232 57.670 56.400 0.064 0.000 0.799 376 E CB -0.255 29.487 29.700 0.070 0.000 0.748 376 E HN 0.592 nan 8.360 nan 0.000 0.449 377 H N 0.465 119.539 119.070 0.006 0.000 2.321 377 H HA -0.072 4.483 4.556 -0.000 0.000 0.300 377 H C 1.989 177.314 175.328 -0.005 0.000 1.087 377 H CA 1.938 57.990 56.048 0.007 0.000 1.319 377 H CB -0.235 29.539 29.762 0.020 0.000 1.379 377 H HN 0.166 nan 8.280 nan 0.000 0.501 378 L N -0.622 120.514 121.223 -0.145 0.000 2.156 378 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 378 L C 2.380 179.154 176.870 -0.161 0.000 1.095 378 L CA 0.532 55.252 54.840 -0.199 0.000 0.770 378 L CB -0.329 41.689 42.059 -0.068 0.000 0.914 378 L HN 0.277 nan 8.230 nan 0.000 0.439 379 L N 0.410 121.578 121.223 -0.091 0.000 2.012 379 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 379 L C 2.293 179.096 176.870 -0.112 0.000 1.073 379 L CA 1.813 56.609 54.840 -0.073 0.000 0.748 379 L CB -0.622 41.420 42.059 -0.028 0.000 0.891 379 L HN 0.266 nan 8.230 nan 0.000 0.431 380 N N -0.860 117.769 118.700 -0.119 0.000 2.142 380 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 380 N C 1.988 177.374 175.510 -0.208 0.000 1.023 380 N CA 1.606 54.583 53.050 -0.121 0.000 0.852 380 N CB -0.467 37.985 38.487 -0.058 0.000 0.998 380 N HN 0.573 nan 8.380 nan 0.000 0.424 381 S N -1.264 114.233 115.700 -0.339 0.000 2.458 381 S HA 0.196 4.666 4.470 -0.000 0.000 0.223 381 S C 1.597 175.790 174.600 -0.678 0.000 1.019 381 S CA 0.853 58.762 58.200 -0.485 0.000 0.937 381 S CB 0.082 62.973 63.200 -0.515 0.000 0.788 381 S HN 0.429 nan 8.310 nan 0.000 0.511 382 G N 0.373 108.898 108.800 -0.459 0.000 2.179 382 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 382 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 382 G C -0.130 174.569 174.900 -0.336 0.000 0.977 382 G CA 0.299 45.168 45.100 -0.386 0.000 0.641 382 G HN 0.472 nan 8.290 nan 0.000 0.533 383 F N 1.067 120.941 119.950 -0.126 0.000 2.371 383 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 383 F C 1.676 177.410 175.800 -0.109 0.000 1.107 383 F CA -1.042 56.889 58.000 -0.116 0.000 1.137 383 F CB 0.694 39.607 39.000 -0.145 0.000 1.214 383 F HN -0.059 nan 8.300 nan 0.000 0.536 384 E N 0.629 120.905 120.200 0.127 0.000 2.085 384 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 384 E C 0.316 176.908 176.600 -0.013 0.000 0.994 384 E CA 1.402 57.829 56.400 0.046 0.000 0.801 384 E CB -0.038 29.689 29.700 0.044 0.000 0.743 384 E HN 0.398 nan 8.360 nan 0.000 0.453 385 V N -2.772 117.080 119.914 -0.103 0.000 3.130 385 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 385 V C -2.917 173.048 176.094 -0.215 0.000 1.158 385 V CA -2.851 59.322 62.300 -0.211 0.000 1.029 385 V CB 1.811 33.346 31.823 -0.480 0.000 1.057 385 V HN -0.238 nan 8.190 nan 0.000 0.436 386 P HA 0.200 nan 4.420 nan 0.000 0.268 386 P C 0.237 177.352 177.300 -0.307 0.000 1.205 386 P CA 0.235 63.230 63.100 -0.175 0.000 0.771 386 P CB 0.777 32.233 31.700 -0.407 0.000 0.858 387 Q N 3.340 123.028 119.800 -0.185 0.000 2.112 387 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 387 Q C 1.710 177.537 176.000 -0.288 0.000 0.987 387 Q CA 1.864 57.482 55.803 -0.309 0.000 0.858 387 Q CB -1.316 27.329 28.738 -0.155 0.000 0.905 387 Q HN 0.268 nan 8.270 nan 0.000 0.420 388 V N -0.177 119.494 119.914 -0.405 0.000 2.407 388 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 388 V C 2.059 177.789 176.094 -0.606 0.000 1.055 388 V CA 1.779 63.625 62.300 -0.756 0.000 1.049 388 V CB -0.397 30.832 31.823 -0.990 0.000 0.662 388 V HN 0.539 nan 8.190 nan 0.000 0.455 389 L N 0.274 121.176 121.223 -0.535 0.000 2.027 389 L HA -0.158 4.181 4.340 -0.000 0.000 0.206 389 L C 2.463 179.216 176.870 -0.194 0.000 1.074 389 L CA 2.117 56.777 54.840 -0.300 0.000 0.745 389 L CB -0.881 41.014 42.059 -0.274 0.000 0.898 389 L HN 0.420 nan 8.230 nan 0.000 0.433 390 Q N -0.908 118.710 119.800 -0.303 0.000 2.061 390 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 390 Q C 2.210 178.192 176.000 -0.030 0.000 0.984 390 Q CA 2.038 57.753 55.803 -0.147 0.000 0.846 390 Q CB -0.284 28.298 28.738 -0.260 0.000 0.902 390 Q HN 0.541 nan 8.270 nan 0.000 0.421 391 S N 0.284 115.936 115.700 -0.079 0.000 2.355 391 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 391 S C 2.183 176.823 174.600 0.068 0.000 1.031 391 S CA 1.049 59.268 58.200 0.031 0.000 0.993 391 S CB -0.331 62.960 63.200 0.151 0.000 0.859 391 S HN 0.438 nan 8.310 nan 0.000 0.453 392 C N 1.918 121.195 119.300 -0.038 0.000 2.432 392 C HA -0.083 4.376 4.460 -0.000 0.000 0.277 392 C C 3.304 178.373 174.990 0.131 0.000 1.249 392 C CA 1.467 60.514 59.018 0.048 0.000 1.725 392 C CB -1.720 26.020 27.740 0.001 0.000 2.028 392 C HN 0.834 nan 8.230 nan 0.000 0.477 393 T N 0.265 114.829 114.554 0.017 0.000 2.777 393 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 393 T C 1.958 176.707 174.700 0.081 0.000 1.040 393 T CA 1.650 63.671 62.100 -0.131 0.000 1.141 393 T CB -0.545 68.129 68.868 -0.324 0.000 0.868 393 T HN 0.495 nan 8.240 nan 0.000 0.444 394 A N 1.151 124.044 122.820 0.121 0.000 1.883 394 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 394 A C 2.091 179.778 177.584 0.171 0.000 1.186 394 A CA 1.652 53.766 52.037 0.129 0.000 0.624 394 A CB -1.246 17.830 19.000 0.126 0.000 0.822 394 A HN 0.554 nan 8.150 nan 0.000 0.444 395 F N 0.549 120.569 119.950 0.118 0.000 2.069 395 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 395 F C 1.982 177.883 175.800 0.169 0.000 1.113 395 F CA 1.969 60.090 58.000 0.201 0.000 1.214 395 F CB -0.260 38.823 39.000 0.139 0.000 0.978 395 F HN 0.178 nan 8.300 nan 0.000 0.474 396 I N 0.392 121.078 120.570 0.195 0.000 2.286 396 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 396 I C 2.179 178.265 176.117 -0.051 0.000 1.115 396 I CA 1.663 63.001 61.300 0.064 0.000 1.392 396 I CB -0.545 37.592 38.000 0.228 0.000 1.065 396 I HN 0.244 nan 8.210 nan 0.000 0.418 397 E N 0.044 120.260 120.200 0.026 0.000 2.204 397 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 397 E C 2.199 178.686 176.600 -0.189 0.000 0.989 397 E CA 0.762 57.149 56.400 -0.022 0.000 0.824 397 E CB 0.041 29.776 29.700 0.058 0.000 0.756 397 E HN 0.385 nan 8.360 nan 0.000 0.477 398 R N -0.754 119.551 120.500 -0.325 0.000 2.103 398 R HA 0.020 4.360 4.340 -0.000 0.000 0.212 398 R C 0.916 176.722 176.300 -0.824 0.000 1.107 398 R CA 0.654 56.373 56.100 -0.635 0.000 1.025 398 R CB 0.366 30.164 30.300 -0.836 0.000 0.929 398 R HN 0.132 nan 8.270 nan 0.000 0.456 399 Y N -2.158 117.845 120.300 -0.497 0.000 2.500 399 Y HA 0.400 4.950 4.550 -0.000 0.000 0.246 399 Y C 1.255 176.842 175.900 -0.521 0.000 1.146 399 Y CA -0.010 57.748 58.100 -0.570 0.000 1.230 399 Y CB 1.502 39.441 38.460 -0.869 0.000 1.214 399 Y HN 0.133 nan 8.280 nan 0.000 0.526 400 G N 0.058 108.650 108.800 -0.348 0.000 3.774 400 G HA2 0.199 4.158 3.960 -0.000 0.000 0.287 400 G HA3 0.199 4.158 3.960 -0.000 0.000 0.287 400 G C 0.137 174.911 174.900 -0.209 0.000 1.030 400 G CA -0.084 44.878 45.100 -0.230 0.000 0.824 400 G HN 0.044 nan 8.290 nan 0.000 0.518 401 I N 3.028 123.429 120.570 -0.281 0.000 2.268 401 I HA 0.187 4.356 4.170 -0.000 0.000 0.298 401 I C 0.302 176.285 176.117 -0.224 0.000 1.185 401 I CA -0.451 60.635 61.300 -0.357 0.000 1.548 401 I CB -0.746 36.846 38.000 -0.680 0.000 1.492 401 I HN -0.005 nan 8.210 nan 0.000 0.711 402 V N 1.099 120.940 119.914 -0.122 0.000 3.007 402 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 402 V C -0.205 175.903 176.094 0.023 0.000 1.120 402 V CA -1.214 61.060 62.300 -0.043 0.000 0.980 402 V CB 2.239 34.052 31.823 -0.016 0.000 1.033 402 V HN 0.403 nan 8.190 nan 0.000 0.429 403 D N 2.234 122.657 120.400 0.038 0.000 2.658 403 D HA 0.366 5.006 4.640 -0.000 0.000 0.230 403 D C 1.336 177.695 176.300 0.098 0.000 1.118 403 D CA 2.497 56.531 54.000 0.056 0.000 0.848 403 D CB 0.387 41.214 40.800 0.045 0.000 1.160 403 D HN 1.857 nan 8.370 nan 0.000 0.497 404 G N 3.243 112.092 108.800 0.081 0.000 2.143 404 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.249 404 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.249 404 G C 0.529 175.509 174.900 0.133 0.000 0.981 404 G CA -0.018 45.119 45.100 0.062 0.000 0.665 404 G HN 0.709 nan 8.290 nan 0.000 0.528 405 I N 0.162 120.854 120.570 0.204 0.000 2.821 405 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 405 I C 1.493 177.737 176.117 0.212 0.000 1.210 405 I CA 0.853 62.251 61.300 0.164 0.000 1.430 405 I CB -0.311 37.690 38.000 0.002 0.000 1.356 405 I HN 0.520 nan 8.210 nan 0.000 0.563 406 Y N 3.509 123.943 120.300 0.223 0.000 4.782 406 Y HA -0.368 4.182 4.550 -0.000 0.000 0.273 406 Y C 1.997 177.911 175.900 0.024 0.000 0.984 406 Y CA 1.623 59.794 58.100 0.118 0.000 1.897 406 Y CB -1.736 36.829 38.460 0.175 0.000 1.230 406 Y HN 0.704 nan 8.280 nan 0.000 0.470 407 R N 0.704 121.295 120.500 0.152 0.000 2.057 407 R HA 0.120 4.460 4.340 -0.000 0.000 0.224 407 R C 0.647 176.929 176.300 -0.030 0.000 1.136 407 R CA 0.753 56.883 56.100 0.050 0.000 0.968 407 R CB -0.055 30.267 30.300 0.036 0.000 0.863 407 R HN 0.294 nan 8.270 nan 0.000 0.433 408 L N 1.115 122.250 121.223 -0.147 0.000 2.453 408 L HA 0.176 4.515 4.340 -0.000 0.000 0.261 408 L C -0.075 176.704 176.870 -0.152 0.000 1.179 408 L CA -0.262 54.408 54.840 -0.283 0.000 0.813 408 L CB 1.584 43.194 42.059 -0.747 0.000 1.110 408 L HN 0.137 nan 8.230 nan 0.000 0.466 409 S N -0.329 115.320 115.700 -0.084 0.000 2.532 409 S HA 0.574 5.044 4.470 -0.000 0.000 0.301 409 S C 0.165 174.807 174.600 0.071 0.000 1.083 409 S CA -0.654 57.558 58.200 0.019 0.000 1.025 409 S CB 1.852 65.056 63.200 0.006 0.000 1.056 409 S HN 0.770 nan 8.310 nan 0.000 0.494 410 G N 0.532 109.395 108.800 0.105 0.000 2.634 410 G HA2 0.410 4.370 3.960 -0.000 0.000 0.255 410 G HA3 0.410 4.370 3.960 -0.000 0.000 0.255 410 G C -0.339 174.596 174.900 0.059 0.000 1.205 410 G CA -0.435 44.725 45.100 0.100 0.000 0.884 410 G HN 0.585 nan 8.290 nan 0.000 0.549 411 V N 1.388 121.333 119.914 0.052 0.000 2.521 411 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 411 V C 1.729 177.839 176.094 0.026 0.000 1.034 411 V CA 0.491 62.811 62.300 0.033 0.000 1.045 411 V CB 0.742 32.582 31.823 0.028 0.000 0.974 411 V HN 0.996 nan 8.190 nan 0.000 0.480 412 A N 4.505 127.335 122.820 0.017 0.000 1.948 412 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 412 A C 2.395 179.983 177.584 0.007 0.000 1.177 412 A CA 2.343 54.387 52.037 0.011 0.000 0.636 412 A CB -0.618 18.385 19.000 0.005 0.000 0.815 412 A HN 1.092 nan 8.150 nan 0.000 0.449 413 S N 0.250 115.953 115.700 0.006 0.000 2.383 413 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 413 S C 1.671 176.278 174.600 0.012 0.000 1.026 413 S CA 1.365 59.566 58.200 0.001 0.000 0.981 413 S CB -0.607 62.592 63.200 -0.002 0.000 0.818 413 S HN 0.568 nan 8.310 nan 0.000 0.472 414 N N 1.997 120.711 118.700 0.023 0.000 2.142 414 N HA 0.153 4.892 4.740 -0.000 0.000 0.186 414 N C 1.693 177.232 175.510 0.048 0.000 1.023 414 N CA 1.346 54.421 53.050 0.042 0.000 0.852 414 N CB -0.563 37.951 38.487 0.045 0.000 0.998 414 N HN 0.484 nan 8.380 nan 0.000 0.424 415 I N 0.969 121.560 120.570 0.034 0.000 2.252 415 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 415 I C 2.158 178.274 176.117 -0.002 0.000 1.102 415 I CA 0.944 62.260 61.300 0.026 0.000 1.385 415 I CB -0.128 37.886 38.000 0.024 0.000 1.064 415 I HN 0.056 nan 8.210 nan 0.000 0.414 416 Q N 0.355 120.149 119.800 -0.009 0.000 2.119 416 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 416 Q C 2.212 178.212 176.000 0.001 0.000 0.972 416 Q CA 1.309 57.094 55.803 -0.030 0.000 0.847 416 Q CB -0.456 28.263 28.738 -0.032 0.000 0.903 416 Q HN 0.483 nan 8.270 nan 0.000 0.433 417 R N 0.388 120.908 120.500 0.033 0.000 2.073 417 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 417 R C 2.345 178.703 176.300 0.096 0.000 1.134 417 R CA 0.989 57.138 56.100 0.081 0.000 0.952 417 R CB -0.238 30.117 30.300 0.093 0.000 0.850 417 R HN 0.196 nan 8.270 nan 0.000 0.433 418 L N 0.306 121.577 121.223 0.079 0.000 2.046 418 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 418 L C 2.942 179.885 176.870 0.122 0.000 1.077 418 L CA 1.556 56.449 54.840 0.089 0.000 0.747 418 L CB -0.501 41.631 42.059 0.122 0.000 0.896 418 L HN 0.303 nan 8.230 nan 0.000 0.432 419 R N -0.559 119.919 120.500 -0.036 0.000 2.083 419 R HA -0.264 4.076 4.340 -0.000 0.000 0.237 419 R C 2.464 178.656 176.300 -0.180 0.000 1.137 419 R CA 2.036 57.923 56.100 -0.356 0.000 0.951 419 R CB -0.346 29.642 30.300 -0.519 0.000 0.851 419 R HN 0.345 nan 8.270 nan 0.000 0.434 420 H N 0.533 119.525 119.070 -0.129 0.000 2.352 420 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 420 H C 1.687 177.010 175.328 -0.009 0.000 1.097 420 H CA 2.227 58.239 56.048 -0.060 0.000 1.311 420 H CB 0.061 29.800 29.762 -0.039 0.000 1.377 420 H HN 0.365 nan 8.280 nan 0.000 0.504 421 E N -0.703 119.449 120.200 -0.079 0.000 2.031 421 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 421 E C 2.083 178.602 176.600 -0.136 0.000 0.994 421 E CA 1.183 57.495 56.400 -0.147 0.000 0.800 421 E CB -0.297 29.298 29.700 -0.176 0.000 0.752 421 E HN 0.438 nan 8.360 nan 0.000 0.447 422 F N 1.519 121.448 119.950 -0.035 0.000 2.171 422 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 422 F C 2.155 178.024 175.800 0.116 0.000 1.090 422 F CA 1.383 59.411 58.000 0.047 0.000 1.293 422 F CB -0.332 38.761 39.000 0.154 0.000 1.013 422 F HN -0.004 nan 8.300 nan 0.000 0.486 423 D N -0.454 120.111 120.400 0.275 0.000 2.263 423 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 423 D C 2.063 178.421 176.300 0.097 0.000 0.971 423 D CA 1.301 55.439 54.000 0.229 0.000 0.867 423 D CB -0.141 40.740 40.800 0.134 0.000 0.929 423 D HN 0.207 nan 8.370 nan 0.000 0.492 424 S N -0.691 115.011 115.700 0.003 0.000 2.575 424 S HA 0.054 4.524 4.470 -0.000 0.000 0.215 424 S C 0.549 175.181 174.600 0.053 0.000 0.966 424 S CA 0.073 58.262 58.200 -0.017 0.000 0.911 424 S CB -0.301 62.826 63.200 -0.123 0.000 0.780 424 S HN 0.311 nan 8.310 nan 0.000 0.514 425 E N 0.359 120.626 120.200 0.111 0.000 2.791 425 E HA -0.258 4.091 4.350 -0.000 0.000 0.271 425 E C -0.050 176.613 176.600 0.105 0.000 1.044 425 E CA 0.729 57.213 56.400 0.141 0.000 0.814 425 E CB -2.175 27.616 29.700 0.151 0.000 1.400 425 E HN 0.883 nan 8.360 nan 0.000 0.423 426 H N 0.228 119.249 119.070 -0.082 0.000 2.548 426 H HA 0.356 4.912 4.556 -0.000 0.000 0.331 426 H C -0.280 174.864 175.328 -0.307 0.000 1.093 426 H CA -0.538 55.416 56.048 -0.156 0.000 1.367 426 H CB 0.841 30.493 29.762 -0.183 0.000 1.455 426 H HN -0.072 nan 8.280 nan 0.000 0.519 427 V N 7.527 126.977 119.914 -0.773 0.000 2.304 427 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 427 V C -2.078 173.379 176.094 -1.062 0.000 1.036 427 V CA -1.644 60.187 62.300 -0.783 0.000 0.840 427 V CB 0.238 31.875 31.823 -0.311 0.000 1.036 427 V HN 0.711 nan 8.190 nan 0.000 0.466 428 P HA 0.196 nan 4.420 nan 0.000 0.274 428 P C -0.660 176.329 177.300 -0.518 0.000 1.237 428 P CA -0.225 62.388 63.100 -0.811 0.000 0.793 428 P CB 0.901 31.999 31.700 -1.004 0.000 0.977 429 D N 1.448 121.701 120.400 -0.244 0.000 2.441 429 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 429 D C 1.165 177.448 176.300 -0.028 0.000 1.156 429 D CA -0.164 53.786 54.000 -0.083 0.000 0.896 429 D CB -0.136 40.680 40.800 0.027 0.000 1.028 429 D HN 0.199 nan 8.370 nan 0.000 0.509 430 L N 2.247 123.383 121.223 -0.146 0.000 2.275 430 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 430 L C 2.313 179.220 176.870 0.061 0.000 1.119 430 L CA 1.258 55.992 54.840 -0.177 0.000 0.790 430 L CB -0.414 41.414 42.059 -0.386 0.000 0.919 430 L HN 0.439 nan 8.230 nan 0.000 0.443 431 T N -2.868 111.728 114.554 0.070 0.000 3.113 431 T HA 0.094 4.444 4.350 -0.000 0.000 0.256 431 T C 0.718 175.354 174.700 -0.106 0.000 1.131 431 T CA 0.519 62.538 62.100 -0.135 0.000 1.074 431 T CB -0.238 68.533 68.868 -0.161 0.000 0.944 431 T HN 0.212 nan 8.240 nan 0.000 0.516 432 K N 0.599 121.011 120.400 0.021 0.000 2.166 432 K HA 0.813 5.132 4.320 -0.000 0.000 0.245 432 K C 0.038 176.650 176.600 0.021 0.000 0.967 432 K CA -0.209 56.090 56.287 0.019 0.000 0.863 432 K CB 0.062 32.588 32.500 0.043 0.000 1.107 432 K HN 0.660 nan 8.250 nan 0.000 0.436 433 E N 1.848 122.027 120.200 -0.036 0.000 2.422 433 E HA 0.245 4.595 4.350 -0.000 0.000 0.260 433 E C -1.409 175.063 176.600 -0.213 0.000 1.108 433 E CA -0.513 55.830 56.400 -0.096 0.000 0.943 433 E CB -0.336 29.317 29.700 -0.079 0.000 0.961 433 E HN 0.604 nan 8.360 nan 0.000 0.443 434 P HA 0.013 nan 4.420 nan 0.000 0.249 434 P C 0.225 177.363 177.300 -0.270 0.000 1.229 434 P CA 0.545 63.456 63.100 -0.315 0.000 0.788 434 P CB 0.100 31.589 31.700 -0.352 0.000 1.072 435 Y N -0.314 119.944 120.300 -0.069 0.000 2.263 435 Y HA -0.074 4.475 4.550 -0.000 0.000 0.292 435 Y C 2.613 178.454 175.900 -0.099 0.000 1.130 435 Y CA 0.372 58.402 58.100 -0.116 0.000 1.179 435 Y CB -1.474 36.883 38.460 -0.172 0.000 0.998 435 Y HN -0.198 nan 8.280 nan 0.000 0.532 436 V N 0.531 120.505 119.914 0.100 0.000 2.720 436 V HA -0.303 3.817 4.120 -0.000 0.000 0.256 436 V C 2.220 178.407 176.094 0.155 0.000 1.082 436 V CA 2.333 64.725 62.300 0.154 0.000 1.101 436 V CB -0.599 31.233 31.823 0.014 0.000 0.693 436 V HN 0.601 nan 8.190 nan 0.000 0.479 437 Q N -0.947 118.897 119.800 0.073 0.000 2.096 437 Q HA -0.097 4.243 4.340 -0.000 0.000 0.197 437 Q C 1.574 177.612 176.000 0.064 0.000 0.964 437 Q CA 1.401 57.236 55.803 0.054 0.000 0.838 437 Q CB -0.362 28.386 28.738 0.017 0.000 0.906 437 Q HN 0.686 nan 8.270 nan 0.000 0.444 438 D N -0.364 120.069 120.400 0.055 0.000 2.522 438 D HA 0.273 4.913 4.640 -0.000 0.000 0.218 438 D C 0.614 176.933 176.300 0.032 0.000 1.149 438 D CA -0.388 53.640 54.000 0.047 0.000 0.981 438 D CB -0.203 40.624 40.800 0.045 0.000 1.041 438 D HN 0.462 nan 8.370 nan 0.000 0.518 439 I N 2.026 122.598 120.570 0.003 0.000 2.226 439 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 439 I C 1.988 178.034 176.117 -0.118 0.000 1.100 439 I CA 0.792 62.094 61.300 0.003 0.000 1.374 439 I CB -0.089 37.784 38.000 -0.211 0.000 1.057 439 I HN 0.429 nan 8.210 nan 0.000 0.413 440 H N -0.407 118.708 119.070 0.075 0.000 2.524 440 H HA 0.044 4.600 4.556 -0.000 0.000 0.282 440 H C 2.489 177.839 175.328 0.038 0.000 1.016 440 H CA 0.840 56.912 56.048 0.041 0.000 1.270 440 H CB -0.054 29.726 29.762 0.031 0.000 1.394 440 H HN 0.249 nan 8.280 nan 0.000 0.568 441 S N 0.300 116.065 115.700 0.109 0.000 2.382 441 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 441 S C 2.489 177.119 174.600 0.049 0.000 1.027 441 S CA 0.923 59.165 58.200 0.071 0.000 0.991 441 S CB -0.145 63.085 63.200 0.050 0.000 0.823 441 S HN 0.146 nan 8.310 nan 0.000 0.469 442 V N 1.377 121.294 119.914 0.003 0.000 2.307 442 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 442 V C 2.631 178.783 176.094 0.096 0.000 1.045 442 V CA 1.902 64.197 62.300 -0.009 0.000 1.024 442 V CB -1.479 30.263 31.823 -0.135 0.000 0.651 442 V HN 0.567 nan 8.190 nan 0.000 0.449 443 G N -0.638 108.215 108.800 0.089 0.000 2.418 443 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 443 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 443 G C 1.857 176.908 174.900 0.253 0.000 1.158 443 G CA 1.166 46.340 45.100 0.123 0.000 0.771 443 G HN 0.494 nan 8.290 nan 0.000 0.545 444 S N 0.149 115.944 115.700 0.158 0.000 2.368 444 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 444 S C 2.180 176.855 174.600 0.125 0.000 1.030 444 S CA 1.142 59.411 58.200 0.115 0.000 0.999 444 S CB -0.259 62.993 63.200 0.087 0.000 0.844 444 S HN 0.277 nan 8.310 nan 0.000 0.459 445 L N 1.063 122.368 121.223 0.137 0.000 2.017 445 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 445 L C 2.517 179.530 176.870 0.239 0.000 1.073 445 L CA 1.598 56.539 54.840 0.167 0.000 0.745 445 L CB -0.904 41.222 42.059 0.112 0.000 0.894 445 L HN 0.429 nan 8.230 nan 0.000 0.432 446 C N 0.075 119.523 119.300 0.247 0.000 2.393 446 C HA -0.225 4.235 4.460 -0.000 0.000 0.276 446 C C 2.842 178.129 174.990 0.494 0.000 1.215 446 C CA 1.553 60.805 59.018 0.389 0.000 1.743 446 C CB -0.849 27.232 27.740 0.568 0.000 2.044 446 C HN 0.567 nan 8.230 nan 0.000 0.464 447 K N -0.179 120.318 120.400 0.162 0.000 2.097 447 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 447 K C 1.806 178.475 176.600 0.116 0.000 1.049 447 K CA 1.397 57.580 56.287 -0.172 0.000 0.933 447 K CB -0.432 31.759 32.500 -0.515 0.000 0.717 447 K HN 0.459 nan 8.250 nan 0.000 0.442 448 L N 0.480 121.797 121.223 0.157 0.000 2.093 448 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 448 L C 2.200 179.201 176.870 0.219 0.000 1.085 448 L CA 1.481 56.432 54.840 0.186 0.000 0.755 448 L CB -0.610 41.576 42.059 0.212 0.000 0.904 448 L HN 0.153 nan 8.230 nan 0.000 0.435 449 Y N -0.316 120.036 120.300 0.086 0.000 2.114 449 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 449 Y C 2.079 177.748 175.900 -0.385 0.000 1.165 449 Y CA 2.224 60.062 58.100 -0.438 0.000 1.148 449 Y CB -0.689 37.298 38.460 -0.789 0.000 0.972 449 Y HN 0.231 nan 8.280 nan 0.000 0.504 450 F N -0.256 119.647 119.950 -0.078 0.000 2.186 450 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 450 F C 2.573 178.304 175.800 -0.114 0.000 1.090 450 F CA 1.587 59.524 58.000 -0.105 0.000 1.307 450 F CB -0.617 38.493 39.000 0.183 0.000 1.019 450 F HN -0.056 nan 8.300 nan 0.000 0.489 451 R N 1.099 121.657 120.500 0.097 0.000 2.096 451 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 451 R C 1.624 177.921 176.300 -0.006 0.000 1.127 451 R CA 1.570 57.704 56.100 0.055 0.000 0.968 451 R CB -0.619 29.715 30.300 0.055 0.000 0.861 451 R HN 0.323 nan 8.270 nan 0.000 0.440 452 E N -0.175 119.986 120.200 -0.066 0.000 2.481 452 E HA 0.020 4.369 4.350 -0.000 0.000 0.195 452 E C -0.119 176.378 176.600 -0.171 0.000 1.047 452 E CA -0.197 56.156 56.400 -0.080 0.000 0.867 452 E CB 0.054 29.748 29.700 -0.010 0.000 0.858 452 E HN 0.270 nan 8.360 nan 0.000 0.513 453 L N 2.972 124.025 121.223 -0.282 0.000 2.525 453 L HA -0.018 4.322 4.340 -0.000 0.000 0.278 453 L C -1.145 175.656 176.870 -0.115 0.000 1.218 453 L CA -0.902 53.779 54.840 -0.265 0.000 0.878 453 L CB 0.222 42.117 42.059 -0.272 0.000 1.127 453 L HN -0.037 nan 8.230 nan 0.000 0.492 454 P HA -0.061 nan 4.420 nan 0.000 0.227 454 P C -0.011 177.285 177.300 -0.007 0.000 1.161 454 P CA 0.780 63.883 63.100 0.005 0.000 0.788 454 P CB 0.229 31.947 31.700 0.029 0.000 0.822 455 N N 0.704 119.357 118.700 -0.077 0.000 2.483 455 N HA 0.259 4.999 4.740 -0.000 0.000 0.267 455 N C -2.723 172.680 175.510 -0.178 0.000 0.998 455 N CA -2.799 50.092 53.050 -0.264 0.000 0.918 455 N CB 1.378 39.822 38.487 -0.072 0.000 1.215 455 N HN -0.131 nan 8.380 nan 0.000 0.500 456 P HA -0.076 nan 4.420 nan 0.000 0.269 456 P C 1.290 178.655 177.300 0.108 0.000 1.217 456 P CA -0.440 62.608 63.100 -0.086 0.000 0.783 456 P CB 1.030 32.660 31.700 -0.116 0.000 0.898 457 L N 2.325 123.663 121.223 0.192 0.000 1.997 457 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 457 L C 2.046 179.097 176.870 0.302 0.000 1.074 457 L CA 2.152 57.166 54.840 0.290 0.000 0.763 457 L CB -1.464 40.710 42.059 0.192 0.000 0.890 457 L HN 0.260 nan 8.230 nan 0.000 0.434 458 L N -0.178 121.113 121.223 0.113 0.000 2.552 458 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 458 L C 0.478 177.467 176.870 0.199 0.000 1.146 458 L CA 0.936 55.825 54.840 0.082 0.000 0.858 458 L CB -1.168 40.739 42.059 -0.253 0.000 0.969 458 L HN 0.709 nan 8.230 nan 0.000 0.451 459 T N -7.007 107.592 114.554 0.075 0.000 0.541 459 T HA -0.271 4.079 4.350 -0.000 0.000 0.774 459 T C 0.565 175.322 174.700 0.096 0.000 0.992 459 T CA 0.258 62.332 62.100 -0.042 0.000 4.077 459 T CB -1.155 67.640 68.868 -0.122 0.000 2.303 459 T HN 0.065 nan 8.240 nan 0.000 0.398 460 Y N 1.766 122.122 120.300 0.093 0.000 2.224 460 Y HA -0.016 4.533 4.550 -0.000 0.000 0.289 460 Y C 2.882 178.847 175.900 0.108 0.000 1.146 460 Y CA 1.728 59.883 58.100 0.092 0.000 1.182 460 Y CB -0.894 37.585 38.460 0.032 0.000 0.983 460 Y HN 0.923 nan 8.280 nan 0.000 0.524 461 Q N 0.553 120.482 119.800 0.216 0.000 2.181 461 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 461 Q C 1.300 177.378 176.000 0.129 0.000 0.980 461 Q CA 1.688 57.572 55.803 0.136 0.000 0.862 461 Q CB -0.394 28.386 28.738 0.071 0.000 0.905 461 Q HN 0.577 nan 8.270 nan 0.000 0.429 462 L N -0.671 120.652 121.223 0.166 0.000 2.693 462 L HA 0.133 4.473 4.340 -0.000 0.000 0.235 462 L C 1.223 178.250 176.870 0.262 0.000 1.127 462 L CA -0.169 54.744 54.840 0.123 0.000 0.914 462 L CB -0.231 41.855 42.059 0.044 0.000 1.193 462 L HN 0.216 nan 8.230 nan 0.000 0.502 463 Y N 1.757 122.193 120.300 0.226 0.000 2.114 463 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 463 Y C 2.527 178.537 175.900 0.182 0.000 1.165 463 Y CA 1.899 60.144 58.100 0.242 0.000 1.148 463 Y CB 0.298 38.882 38.460 0.206 0.000 0.972 463 Y HN 0.154 nan 8.280 nan 0.000 0.504 464 E N 0.369 120.707 120.200 0.229 0.000 2.107 464 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 464 E C 2.090 178.682 176.600 -0.013 0.000 0.982 464 E CA 1.148 57.605 56.400 0.096 0.000 0.809 464 E CB -0.215 29.571 29.700 0.143 0.000 0.756 464 E HN 0.555 nan 8.360 nan 0.000 0.459 465 K N -0.035 120.344 120.400 -0.035 0.000 2.057 465 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 465 K C 2.100 178.597 176.600 -0.171 0.000 1.049 465 K CA 1.076 57.285 56.287 -0.130 0.000 0.931 465 K CB -0.260 32.119 32.500 -0.202 0.000 0.714 465 K HN 0.015 nan 8.250 nan 0.000 0.440 466 F N 1.501 121.387 119.950 -0.106 0.000 2.095 466 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 466 F C 2.604 178.300 175.800 -0.173 0.000 1.104 466 F CA 1.342 59.262 58.000 -0.132 0.000 1.232 466 F CB -0.606 38.316 39.000 -0.130 0.000 0.987 466 F HN -0.060 nan 8.300 nan 0.000 0.475 467 S N -0.188 115.480 115.700 -0.054 0.000 2.359 467 S HA -0.208 4.261 4.470 -0.000 0.000 0.224 467 S C 1.638 176.196 174.600 -0.071 0.000 1.035 467 S CA 1.615 59.753 58.200 -0.104 0.000 1.018 467 S CB -0.458 62.647 63.200 -0.159 0.000 0.876 467 S HN 0.349 nan 8.310 nan 0.000 0.448 468 D N 1.687 122.046 120.400 -0.068 0.000 2.144 468 D HA 0.037 4.677 4.640 -0.000 0.000 0.200 468 D C 2.157 178.404 176.300 -0.088 0.000 0.978 468 D CA 1.132 55.092 54.000 -0.066 0.000 0.833 468 D CB -0.540 40.224 40.800 -0.059 0.000 0.961 468 D HN 0.378 nan 8.370 nan 0.000 0.470 469 A N 0.589 123.345 122.820 -0.107 0.000 1.883 469 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 469 A C 2.422 179.891 177.584 -0.192 0.000 1.186 469 A CA 1.312 53.263 52.037 -0.144 0.000 0.624 469 A CB -0.876 18.033 19.000 -0.151 0.000 0.822 469 A HN 0.191 nan 8.150 nan 0.000 0.444 470 V N 0.046 119.852 119.914 -0.180 0.000 2.809 470 V HA -0.102 4.018 4.120 -0.000 0.000 0.256 470 V C 2.281 178.286 176.094 -0.148 0.000 1.080 470 V CA 1.989 64.149 62.300 -0.233 0.000 1.102 470 V CB -0.266 31.464 31.823 -0.155 0.000 0.705 470 V HN 0.552 nan 8.190 nan 0.000 0.475 471 S N 0.415 116.054 115.700 -0.101 0.000 2.555 471 S HA 0.208 4.678 4.470 -0.000 0.000 0.230 471 S C 1.049 175.609 174.600 -0.066 0.000 0.978 471 S CA 0.431 58.591 58.200 -0.066 0.000 0.934 471 S CB -0.310 62.861 63.200 -0.048 0.000 0.766 471 S HN 0.649 nan 8.310 nan 0.000 0.533 472 A N 1.091 123.856 122.820 -0.092 0.000 2.492 472 A HA 0.566 4.886 4.320 -0.000 0.000 0.236 472 A C 1.544 179.094 177.584 -0.056 0.000 1.078 472 A CA 0.349 52.340 52.037 -0.076 0.000 0.773 472 A CB -0.053 18.890 19.000 -0.096 0.000 1.023 472 A HN 0.370 nan 8.150 nan 0.000 0.504 473 A N 0.736 123.534 122.820 -0.037 0.000 2.016 473 A HA 0.306 4.626 4.320 -0.000 0.000 0.217 473 A C 1.301 178.879 177.584 -0.009 0.000 1.162 473 A CA 1.780 53.805 52.037 -0.019 0.000 0.662 473 A CB -0.626 18.366 19.000 -0.014 0.000 0.812 473 A HN 1.487 nan 8.150 nan 0.000 0.450 474 T N -4.877 109.670 114.554 -0.012 0.000 2.916 474 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 474 T C -0.078 174.630 174.700 0.014 0.000 1.055 474 T CA -0.341 61.764 62.100 0.007 0.000 1.009 474 T CB 1.620 70.493 68.868 0.007 0.000 1.118 474 T HN -0.034 nan 8.240 nan 0.000 0.497 475 D N 0.516 120.951 120.400 0.059 0.000 2.144 475 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 475 D C 1.842 178.186 176.300 0.073 0.000 0.984 475 D CA 1.270 55.342 54.000 0.121 0.000 0.834 475 D CB 0.060 40.961 40.800 0.169 0.000 0.955 475 D HN 0.770 nan 8.370 nan 0.000 0.465 476 E N 0.381 120.602 120.200 0.036 0.000 2.058 476 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 476 E C 1.968 178.561 176.600 -0.011 0.000 0.997 476 E CA 0.891 57.298 56.400 0.012 0.000 0.801 476 E CB -0.017 29.686 29.700 0.004 0.000 0.746 476 E HN 0.381 nan 8.360 nan 0.000 0.450 477 E N 0.704 120.888 120.200 -0.026 0.000 2.072 477 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 477 E C 2.114 178.656 176.600 -0.097 0.000 0.982 477 E CA 0.508 56.878 56.400 -0.050 0.000 0.803 477 E CB 0.159 29.831 29.700 -0.047 0.000 0.755 477 E HN 0.102 nan 8.360 nan 0.000 0.453 478 R N 0.212 120.623 120.500 -0.149 0.000 2.091 478 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 478 R C 2.546 178.644 176.300 -0.336 0.000 1.136 478 R CA 1.338 57.227 56.100 -0.352 0.000 0.959 478 R CB -0.452 29.492 30.300 -0.593 0.000 0.856 478 R HN 0.204 nan 8.270 nan 0.000 0.437 479 L N 1.119 122.301 121.223 -0.069 0.000 1.994 479 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 479 L C 2.079 178.968 176.870 0.031 0.000 1.071 479 L CA 1.678 56.573 54.840 0.092 0.000 0.745 479 L CB -0.309 41.786 42.059 0.061 0.000 0.892 479 L HN 0.132 nan 8.230 nan 0.000 0.431 480 I N -0.646 119.921 120.570 -0.005 0.000 2.208 480 I HA -0.344 3.825 4.170 -0.000 0.000 0.245 480 I C 2.442 178.576 176.117 0.027 0.000 1.097 480 I CA 1.560 62.871 61.300 0.019 0.000 1.363 480 I CB -0.347 37.650 38.000 -0.005 0.000 1.051 480 I HN 0.282 nan 8.210 nan 0.000 0.413 481 K N 0.335 120.707 120.400 -0.046 0.000 2.057 481 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 481 K C 2.101 178.642 176.600 -0.099 0.000 1.050 481 K CA 1.100 57.337 56.287 -0.082 0.000 0.935 481 K CB 0.020 32.451 32.500 -0.114 0.000 0.715 481 K HN 0.221 nan 8.250 nan 0.000 0.439 482 I N 0.791 121.308 120.570 -0.089 0.000 2.202 482 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 482 I C 2.481 178.618 176.117 0.033 0.000 1.091 482 I CA 1.597 62.884 61.300 -0.022 0.000 1.368 482 I CB -0.965 37.044 38.000 0.014 0.000 1.058 482 I HN 0.287 nan 8.210 nan 0.000 0.410 483 H N 1.697 120.748 119.070 -0.032 0.000 2.319 483 H HA -0.231 4.325 4.556 -0.000 0.000 0.297 483 H C 1.741 177.032 175.328 -0.061 0.000 1.097 483 H CA 2.348 58.367 56.048 -0.048 0.000 1.285 483 H CB -0.129 29.608 29.762 -0.041 0.000 1.368 483 H HN 0.214 nan 8.280 nan 0.000 0.495 484 D N -0.573 119.727 120.400 -0.167 0.000 2.178 484 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 484 D C 2.377 178.525 176.300 -0.253 0.000 0.980 484 D CA 1.165 55.019 54.000 -0.243 0.000 0.842 484 D CB -0.101 40.627 40.800 -0.119 0.000 0.948 484 D HN 0.331 nan 8.370 nan 0.000 0.472 485 V N 0.791 120.536 119.914 -0.282 0.000 2.346 485 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 485 V C 2.508 178.421 176.094 -0.303 0.000 1.037 485 V CA 0.784 62.825 62.300 -0.431 0.000 1.029 485 V CB -0.255 31.058 31.823 -0.851 0.000 0.663 485 V HN 0.158 nan 8.190 nan 0.000 0.454 486 I N 0.088 120.579 120.570 -0.131 0.000 2.208 486 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 486 I C 2.612 178.805 176.117 0.126 0.000 1.097 486 I CA 1.283 62.649 61.300 0.110 0.000 1.363 486 I CB -0.389 37.639 38.000 0.047 0.000 1.051 486 I HN 0.327 nan 8.210 nan 0.000 0.413 487 Q N 0.389 120.143 119.800 -0.077 0.000 2.364 487 Q HA -0.197 4.142 4.340 -0.000 0.000 0.209 487 Q C 1.874 177.837 176.000 -0.062 0.000 0.977 487 Q CA 1.199 56.944 55.803 -0.096 0.000 0.885 487 Q CB -0.261 28.308 28.738 -0.283 0.000 0.941 487 Q HN 0.650 nan 8.270 nan 0.000 0.464 488 Q N -0.426 119.343 119.800 -0.050 0.000 2.424 488 Q HA 0.143 4.482 4.340 -0.000 0.000 0.204 488 Q C 0.131 176.148 176.000 0.028 0.000 0.933 488 Q CA -0.204 55.576 55.803 -0.038 0.000 0.929 488 Q CB 0.393 29.081 28.738 -0.083 0.000 1.037 488 Q HN 0.285 nan 8.270 nan 0.000 0.511 489 L N 2.819 124.116 121.223 0.123 0.000 2.490 489 L HA 0.084 4.424 4.340 -0.000 0.000 0.274 489 L C -2.061 174.914 176.870 0.174 0.000 1.201 489 L CA -1.690 53.267 54.840 0.194 0.000 0.869 489 L CB 0.031 42.309 42.059 0.364 0.000 1.123 489 L HN -0.098 nan 8.230 nan 0.000 0.484 490 P HA 0.061 nan 4.420 nan 0.000 0.269 490 P C -2.071 175.365 177.300 0.226 0.000 1.215 490 P CA -1.071 62.115 63.100 0.144 0.000 0.780 490 P CB 0.168 31.949 31.700 0.135 0.000 0.898 491 P HA -0.174 nan 4.420 nan 0.000 0.216 491 P C -1.133 176.302 177.300 0.225 0.000 1.157 491 P CA 2.681 65.881 63.100 0.167 0.000 0.880 491 P CB -1.646 30.105 31.700 0.086 0.000 0.791 492 P HA -0.185 nan 4.420 nan 0.000 0.217 492 P C 1.492 178.862 177.300 0.117 0.000 1.150 492 P CA 1.695 64.871 63.100 0.128 0.000 0.832 492 P CB -0.546 31.203 31.700 0.081 0.000 0.787 493 H N -1.897 117.273 119.070 0.167 0.000 2.357 493 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 493 H C 2.220 177.679 175.328 0.218 0.000 1.082 493 H CA 1.349 57.505 56.048 0.179 0.000 1.342 493 H CB -0.792 29.072 29.762 0.170 0.000 1.389 493 H HN 0.149 nan 8.280 nan 0.000 0.511 494 Y N 2.161 122.620 120.300 0.266 0.000 2.128 494 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 494 Y C 2.700 178.721 175.900 0.201 0.000 1.154 494 Y CA 1.546 59.802 58.100 0.260 0.000 1.149 494 Y CB -0.040 38.556 38.460 0.226 0.000 0.976 494 Y HN -0.047 nan 8.280 nan 0.000 0.505 495 R N -0.965 119.743 120.500 0.346 0.000 2.075 495 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 495 R C 2.140 178.475 176.300 0.059 0.000 1.126 495 R CA 1.849 58.067 56.100 0.197 0.000 0.963 495 R CB -0.679 29.734 30.300 0.189 0.000 0.858 495 R HN 0.308 nan 8.270 nan 0.000 0.435 496 T N 1.736 116.327 114.554 0.061 0.000 2.821 496 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 496 T C 1.729 176.438 174.700 0.014 0.000 1.046 496 T CA 0.892 63.023 62.100 0.053 0.000 1.139 496 T CB -0.147 68.777 68.868 0.093 0.000 0.871 496 T HN 0.076 nan 8.240 nan 0.000 0.454 497 L N 1.404 122.599 121.223 -0.046 0.000 2.056 497 L HA 0.038 4.377 4.340 -0.000 0.000 0.207 497 L C 2.432 179.034 176.870 -0.446 0.000 1.078 497 L CA 1.855 56.593 54.840 -0.170 0.000 0.749 497 L CB -0.612 41.423 42.059 -0.040 0.000 0.901 497 L HN 0.268 nan 8.230 nan 0.000 0.433 498 E N -1.053 118.736 120.200 -0.685 0.000 2.058 498 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 498 E C 2.199 178.488 176.600 -0.518 0.000 0.997 498 E CA 1.725 57.428 56.400 -1.161 0.000 0.801 498 E CB -0.466 28.705 29.700 -0.882 0.000 0.746 498 E HN 0.519 nan 8.360 nan 0.000 0.450 499 F N 0.672 120.406 119.950 -0.360 0.000 2.102 499 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 499 F C 2.106 177.781 175.800 -0.209 0.000 1.105 499 F CA 1.313 59.183 58.000 -0.216 0.000 1.239 499 F CB -0.177 38.746 39.000 -0.129 0.000 0.991 499 F HN 0.163 nan 8.300 nan 0.000 0.474 500 L N 0.061 121.292 121.223 0.013 0.000 2.046 500 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 500 L C 2.135 178.826 176.870 -0.298 0.000 1.077 500 L CA 1.761 56.494 54.840 -0.177 0.000 0.747 500 L CB -0.696 41.114 42.059 -0.416 0.000 0.896 500 L HN 0.136 nan 8.230 nan 0.000 0.432 501 M N -0.882 118.508 119.600 -0.349 0.000 2.175 501 M HA -0.133 4.346 4.480 -0.000 0.000 0.264 501 M C 2.410 178.549 176.300 -0.267 0.000 1.063 501 M CA 1.468 56.577 55.300 -0.319 0.000 1.119 501 M CB -1.054 31.371 32.600 -0.291 0.000 1.377 501 M HN 0.287 nan 8.290 nan 0.000 0.415 502 R N -1.112 119.210 120.500 -0.296 0.000 2.092 502 R HA -0.178 4.161 4.340 -0.000 0.000 0.231 502 R C 2.181 178.354 176.300 -0.212 0.000 1.119 502 R CA 1.515 57.465 56.100 -0.250 0.000 0.970 502 R CB -0.666 29.462 30.300 -0.287 0.000 0.864 502 R HN 0.455 nan 8.270 nan 0.000 0.440 503 H N 0.981 119.860 119.070 -0.319 0.000 2.321 503 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 503 H C 1.825 177.070 175.328 -0.139 0.000 1.087 503 H CA 1.599 57.513 56.048 -0.223 0.000 1.319 503 H CB -0.171 29.477 29.762 -0.190 0.000 1.379 503 H HN 0.057 nan 8.280 nan 0.000 0.501 504 L N -0.714 120.310 121.223 -0.331 0.000 2.156 504 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 504 L C 2.755 179.485 176.870 -0.235 0.000 1.095 504 L CA 1.120 55.748 54.840 -0.354 0.000 0.770 504 L CB -0.515 41.321 42.059 -0.371 0.000 0.914 504 L HN 0.328 nan 8.230 nan 0.000 0.439 505 S N 0.481 116.058 115.700 -0.205 0.000 2.356 505 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 505 S C 2.018 176.522 174.600 -0.160 0.000 1.032 505 S CA 1.304 59.406 58.200 -0.163 0.000 1.005 505 S CB -0.209 62.902 63.200 -0.148 0.000 0.867 505 S HN 0.404 nan 8.310 nan 0.000 0.449 506 L N 0.960 122.081 121.223 -0.170 0.000 2.012 506 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 506 L C 2.238 179.042 176.870 -0.109 0.000 1.073 506 L CA 1.622 56.371 54.840 -0.151 0.000 0.748 506 L CB -0.347 41.642 42.059 -0.116 0.000 0.891 506 L HN 0.377 nan 8.230 nan 0.000 0.431 507 L N -0.122 121.035 121.223 -0.109 0.000 2.083 507 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 507 L C 2.845 179.731 176.870 0.025 0.000 1.083 507 L CA 1.058 55.909 54.840 0.018 0.000 0.752 507 L CB -0.832 41.183 42.059 -0.073 0.000 0.899 507 L HN 0.392 nan 8.230 nan 0.000 0.433 508 A N -0.349 122.434 122.820 -0.062 0.000 2.019 508 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 508 A C 1.844 179.364 177.584 -0.107 0.000 1.164 508 A CA 1.757 53.751 52.037 -0.072 0.000 0.644 508 A CB -0.457 18.497 19.000 -0.077 0.000 0.805 508 A HN 0.372 nan 8.150 nan 0.000 0.449 509 D N -1.207 119.098 120.400 -0.158 0.000 2.218 509 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 509 D C 0.565 176.718 176.300 -0.245 0.000 0.976 509 D CA 1.170 55.021 54.000 -0.248 0.000 0.853 509 D CB -0.253 40.313 40.800 -0.391 0.000 0.939 509 D HN 0.653 nan 8.370 nan 0.000 0.481 510 Y N 0.336 120.572 120.300 -0.108 0.000 2.495 510 Y HA 0.056 4.606 4.550 -0.000 0.000 0.293 510 Y C 2.173 177.997 175.900 -0.127 0.000 1.186 510 Y CA -0.513 57.527 58.100 -0.101 0.000 1.266 510 Y CB -0.809 37.599 38.460 -0.088 0.000 1.101 510 Y HN 0.146 nan 8.280 nan 0.000 0.517 511 C N -1.752 117.505 119.300 -0.072 0.000 2.410 511 C HA -0.181 4.278 4.460 -0.000 0.000 0.281 511 C C 2.713 177.581 174.990 -0.202 0.000 1.318 511 C CA 0.866 59.726 59.018 -0.264 0.000 1.776 511 C CB -1.382 25.958 27.740 -0.667 0.000 1.942 511 C HN 0.628 nan 8.230 nan 0.000 0.508 512 S N 1.402 117.049 115.700 -0.088 0.000 2.447 512 S HA 0.003 4.473 4.470 -0.000 0.000 0.233 512 S C 1.603 176.205 174.600 0.004 0.000 1.006 512 S CA 1.440 59.629 58.200 -0.019 0.000 0.957 512 S CB -0.520 62.684 63.200 0.006 0.000 0.773 512 S HN 0.612 nan 8.310 nan 0.000 0.507 513 I N 2.532 123.110 120.570 0.014 0.000 2.556 513 I HA -0.001 4.169 4.170 -0.000 0.000 0.251 513 I C 2.751 178.867 176.117 -0.001 0.000 1.105 513 I CA 1.659 62.964 61.300 0.009 0.000 1.436 513 I CB -1.974 36.026 38.000 0.001 0.000 1.139 513 I HN 0.545 nan 8.210 nan 0.000 0.438 514 T N -2.100 112.451 114.554 -0.004 0.000 3.043 514 T HA 0.018 4.367 4.350 -0.000 0.000 0.263 514 T C 0.929 175.641 174.700 0.020 0.000 1.094 514 T CA 0.300 62.404 62.100 0.007 0.000 1.127 514 T CB -0.251 68.627 68.868 0.016 0.000 0.905 514 T HN 0.263 nan 8.240 nan 0.000 0.490 515 N N 1.064 119.762 118.700 -0.004 0.000 2.741 515 N HA -0.109 4.631 4.740 -0.000 0.000 0.250 515 N C -0.828 174.720 175.510 0.063 0.000 1.115 515 N CA 0.848 53.919 53.050 0.034 0.000 0.724 515 N CB -1.184 37.341 38.487 0.063 0.000 1.090 515 N HN 0.467 nan 8.380 nan 0.000 0.558 516 M N 1.029 120.630 119.600 0.002 0.000 2.158 516 M HA 0.203 4.683 4.480 -0.000 0.000 0.326 516 M C 0.244 176.535 176.300 -0.016 0.000 1.014 516 M CA -0.417 54.919 55.300 0.059 0.000 0.961 516 M CB 0.122 32.790 32.600 0.113 0.000 1.327 516 M HN 0.011 nan 8.290 nan 0.000 0.393 517 H N 0.542 119.641 119.070 0.047 0.000 2.660 517 H HA 0.331 4.887 4.556 -0.000 0.000 0.374 517 H C 1.404 176.746 175.328 0.023 0.000 1.291 517 H CA 0.673 56.736 56.048 0.025 0.000 1.437 517 H CB 0.829 30.599 29.762 0.014 0.000 1.509 517 H HN 0.733 nan 8.280 nan 0.000 0.614 518 A N 1.513 124.406 122.820 0.122 0.000 1.948 518 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 518 A C 2.178 179.801 177.584 0.065 0.000 1.177 518 A CA 2.116 54.182 52.037 0.048 0.000 0.636 518 A CB -0.639 18.360 19.000 -0.003 0.000 0.815 518 A HN 0.778 nan 8.150 nan 0.000 0.449 519 K N -0.671 119.778 120.400 0.083 0.000 2.026 519 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 519 K C 1.676 178.325 176.600 0.082 0.000 1.048 519 K CA 1.707 58.034 56.287 0.067 0.000 0.929 519 K CB -0.196 32.332 32.500 0.047 0.000 0.713 519 K HN 0.424 nan 8.250 nan 0.000 0.439 520 N N 0.809 119.573 118.700 0.106 0.000 2.300 520 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 520 N C 1.843 177.429 175.510 0.127 0.000 1.016 520 N CA 0.710 53.825 53.050 0.108 0.000 0.876 520 N CB -0.113 38.445 38.487 0.118 0.000 0.979 520 N HN 0.176 nan 8.380 nan 0.000 0.432 521 L N 0.644 121.953 121.223 0.142 0.000 2.012 521 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 521 L C 2.305 179.293 176.870 0.197 0.000 1.073 521 L CA 1.428 56.381 54.840 0.189 0.000 0.748 521 L CB -0.462 41.675 42.059 0.129 0.000 0.891 521 L HN 0.128 nan 8.230 nan 0.000 0.431 522 A N -0.195 122.694 122.820 0.115 0.000 1.930 522 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 522 A C 2.186 179.838 177.584 0.114 0.000 1.175 522 A CA 1.272 53.369 52.037 0.100 0.000 0.627 522 A CB -0.559 18.476 19.000 0.058 0.000 0.815 522 A HN 0.362 nan 8.150 nan 0.000 0.443 523 I N 0.219 120.847 120.570 0.096 0.000 2.252 523 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 523 I C 2.527 178.682 176.117 0.064 0.000 1.102 523 I CA 1.552 62.896 61.300 0.074 0.000 1.385 523 I CB -0.215 37.822 38.000 0.062 0.000 1.064 523 I HN 0.341 nan 8.210 nan 0.000 0.414 524 V N -2.551 117.402 119.914 0.065 0.000 2.548 524 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 524 V C 2.047 178.089 176.094 -0.087 0.000 1.055 524 V CA 1.032 63.325 62.300 -0.012 0.000 1.065 524 V CB -1.059 30.752 31.823 -0.020 0.000 0.681 524 V HN 0.433 nan 8.190 nan 0.000 0.462 525 W N 0.673 121.930 121.300 -0.072 0.000 2.494 525 W HA 0.341 5.001 4.660 -0.000 0.000 0.286 525 W C 2.820 179.292 176.519 -0.079 0.000 1.218 525 W CA 1.529 58.803 57.345 -0.117 0.000 1.313 525 W CB -0.343 28.995 29.460 -0.204 0.000 1.105 525 W HN 0.274 nan 8.180 nan 0.000 0.561 526 A N 0.901 123.824 122.820 0.171 0.000 1.917 526 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 526 A C -0.334 177.308 177.584 0.096 0.000 1.182 526 A CA 1.951 54.052 52.037 0.107 0.000 0.633 526 A CB -2.035 17.010 19.000 0.074 0.000 0.819 526 A HN 0.134 nan 8.150 nan 0.000 0.448 527 P HA -0.115 nan 4.420 nan 0.000 0.219 527 P C 0.882 178.229 177.300 0.080 0.000 1.146 527 P CA 1.127 64.271 63.100 0.072 0.000 0.808 527 P CB -0.145 31.580 31.700 0.042 0.000 0.779 528 N N -1.194 117.556 118.700 0.083 0.000 2.457 528 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 528 N C 1.446 177.056 175.510 0.166 0.000 1.050 528 N CA 0.858 53.980 53.050 0.120 0.000 0.906 528 N CB -0.035 38.522 38.487 0.116 0.000 0.968 528 N HN 0.273 nan 8.380 nan 0.000 0.445 529 L N -0.552 120.751 121.223 0.134 0.000 2.500 529 L HA 0.259 4.599 4.340 -0.000 0.000 0.219 529 L C -0.147 176.758 176.870 0.059 0.000 1.057 529 L CA 0.099 54.987 54.840 0.080 0.000 0.854 529 L CB 0.527 42.585 42.059 -0.002 0.000 1.078 529 L HN -0.015 nan 8.230 nan 0.000 0.480 530 L N 1.737 123.015 121.223 0.091 0.000 2.457 530 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 530 L C -0.661 176.389 176.870 0.299 0.000 0.979 530 L CA -0.200 54.733 54.840 0.154 0.000 0.857 530 L CB 0.796 42.878 42.059 0.038 0.000 1.213 530 L HN 0.117 nan 8.230 nan 0.000 0.418 531 R N 2.361 123.056 120.500 0.325 0.000 2.739 531 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 531 R C -0.923 175.342 176.300 -0.058 0.000 1.010 531 R CA -0.804 55.409 56.100 0.188 0.000 0.897 531 R CB 1.427 31.807 30.300 0.133 0.000 1.236 531 R HN 0.396 nan 8.270 nan 0.000 0.466 553 S N 0.747 116.473 115.700 0.044 0.000 2.447 553 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 553 S C 1.837 176.471 174.600 0.056 0.000 1.006 553 S CA 1.270 59.501 58.200 0.051 0.000 0.957 553 S CB -0.469 62.765 63.200 0.057 0.000 0.773 553 S HN 0.321 nan 8.310 nan 0.000 0.507 554 V N 1.879 121.825 119.914 0.054 0.000 2.287 554 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 554 V C 2.637 178.794 176.094 0.105 0.000 1.053 554 V CA 1.708 64.053 62.300 0.076 0.000 1.027 554 V CB -0.951 30.905 31.823 0.055 0.000 0.646 554 V HN 0.456 nan 8.190 nan 0.000 0.447 555 V N -0.217 119.731 119.914 0.055 0.000 2.255 555 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 555 V C 2.431 178.575 176.094 0.083 0.000 1.051 555 V CA 2.158 64.491 62.300 0.055 0.000 1.018 555 V CB -0.560 31.244 31.823 -0.032 0.000 0.641 555 V HN 0.407 nan 8.190 nan 0.000 0.445 556 V N -0.135 119.793 119.914 0.023 0.000 2.343 556 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 556 V C 2.454 178.578 176.094 0.050 0.000 1.051 556 V CA 2.334 64.637 62.300 0.004 0.000 1.036 556 V CB -0.629 31.186 31.823 -0.014 0.000 0.654 556 V HN 0.680 nan 8.190 nan 0.000 0.451 557 E N -0.381 119.867 120.200 0.080 0.000 2.077 557 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 557 E C 2.105 178.770 176.600 0.107 0.000 0.989 557 E CA 1.620 58.064 56.400 0.074 0.000 0.800 557 E CB -0.206 29.544 29.700 0.082 0.000 0.746 557 E HN 0.573 nan 8.360 nan 0.000 0.452 558 F N 1.167 121.164 119.950 0.077 0.000 2.102 558 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 558 F C 2.003 177.937 175.800 0.223 0.000 1.105 558 F CA 1.592 59.694 58.000 0.171 0.000 1.239 558 F CB -0.096 38.977 39.000 0.121 0.000 0.991 558 F HN 0.006 nan 8.300 nan 0.000 0.474 559 I N -0.365 120.408 120.570 0.339 0.000 2.163 559 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 559 I C 2.321 178.500 176.117 0.104 0.000 1.085 559 I CA 0.994 62.442 61.300 0.247 0.000 1.347 559 I CB -0.638 37.486 38.000 0.206 0.000 1.044 559 I HN 0.237 nan 8.210 nan 0.000 0.408 560 L N 1.226 122.459 121.223 0.017 0.000 2.017 560 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 560 L C 2.069 178.866 176.870 -0.121 0.000 1.073 560 L CA 1.949 56.751 54.840 -0.064 0.000 0.745 560 L CB -1.073 40.935 42.059 -0.085 0.000 0.894 560 L HN 0.221 nan 8.230 nan 0.000 0.432 561 N N -0.762 117.819 118.700 -0.199 0.000 2.381 561 N HA -0.122 4.617 4.740 -0.000 0.000 0.182 561 N C 0.476 175.606 175.510 -0.633 0.000 1.025 561 N CA 1.012 53.813 53.050 -0.415 0.000 0.888 561 N CB -0.237 37.942 38.487 -0.514 0.000 0.965 561 N HN 0.610 nan 8.380 nan 0.000 0.438 562 H N -1.416 117.514 119.070 -0.234 0.000 2.510 562 H HA 0.200 4.756 4.556 -0.000 0.000 0.266 562 H C 1.414 176.721 175.328 -0.035 0.000 1.146 562 H CA -0.243 55.691 56.048 -0.191 0.000 0.993 562 H CB 0.517 30.075 29.762 -0.340 0.000 1.727 562 H HN -0.150 nan 8.280 nan 0.000 0.590 563 V N 0.163 120.120 119.914 0.073 0.000 2.332 563 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 563 V C 1.740 177.969 176.094 0.225 0.000 1.055 563 V CA 2.325 64.749 62.300 0.206 0.000 1.038 563 V CB 0.049 31.908 31.823 0.060 0.000 0.651 563 V HN 0.553 nan 8.190 nan 0.000 0.450 564 D N -0.083 120.372 120.400 0.092 0.000 2.117 564 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 564 D C 2.142 178.498 176.300 0.093 0.000 0.987 564 D CA 2.197 56.245 54.000 0.080 0.000 0.829 564 D CB -0.066 40.746 40.800 0.019 0.000 0.961 564 D HN 0.610 nan 8.370 nan 0.000 0.460 565 V N -0.786 119.171 119.914 0.071 0.000 2.591 565 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 565 V C 2.428 178.535 176.094 0.022 0.000 1.053 565 V CA 0.849 63.173 62.300 0.040 0.000 1.068 565 V CB -0.816 31.023 31.823 0.028 0.000 0.689 565 V HN 0.063 nan 8.190 nan 0.000 0.462 566 L N -1.384 119.852 121.223 0.021 0.000 2.217 566 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 566 L C 1.552 178.195 176.870 -0.379 0.000 1.107 566 L CA 1.297 56.045 54.840 -0.153 0.000 0.783 566 L CB -0.219 41.705 42.059 -0.225 0.000 0.919 566 L HN 0.329 nan 8.230 nan 0.000 0.442 567 F N -0.868 119.144 119.950 0.103 0.000 2.855 567 F HA 0.172 4.699 4.527 -0.000 0.000 0.317 567 F C 1.288 177.159 175.800 0.118 0.000 1.169 567 F CA -0.677 57.390 58.000 0.110 0.000 1.299 567 F CB -0.097 38.906 39.000 0.004 0.000 0.962 567 F HN -0.084 nan 8.300 nan 0.000 0.506 568 S N 0.000 115.811 115.700 0.185 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.277 58.200 0.129 0.000 1.107 568 S CB 0.000 63.242 63.200 0.070 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517