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 1th0_1_B DATA FIRST_RESID 367 DATA SEQUENCE ELTEDMEKEI SNALGHGPQD EILSSAFKLR ITRGDIQTLK NYHWLNDEVI DATA SEQUENCE NFYMNLLVER NKKQGYPALH VFSTFFYPKL KSGGYQAVKR WTKGVNLFEQ DATA SEQUENCE EIILVPIHRK VHWSLVVIDL RKKCLKYLDS MGQKGHRICE ILLQYLQDES DATA SEQUENCE KTKRNSDLNL LEWTHHSMKP HEIPQQLNGS DCGMFTCKYA DYISRDKPIT DATA SEQUENCE FTQHQMPLFR KKMVWEILHQ QLL 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 367 E HA 0.000 nan 4.350 nan 0.000 0.291 367 E C 0.000 176.544 176.600 -0.094 0.000 1.382 367 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 367 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 368 L N 1.393 122.563 121.223 -0.088 0.000 2.482 368 L HA 0.428 4.767 4.340 -0.001 0.000 0.263 368 L C -0.497 176.325 176.870 -0.081 0.000 0.957 368 L CA -0.957 53.817 54.840 -0.110 0.000 0.836 368 L CB 2.196 44.197 42.059 -0.098 0.000 1.324 368 L HN 0.776 nan 8.230 nan 0.000 0.406 369 T N -2.339 112.167 114.554 -0.080 0.000 2.901 369 T HA 0.111 4.460 4.350 -0.001 0.000 0.301 369 T C 1.028 175.721 174.700 -0.011 0.000 1.012 369 T CA -0.471 61.604 62.100 -0.041 0.000 1.135 369 T CB 1.237 70.081 68.868 -0.040 0.000 0.936 369 T HN 0.712 nan 8.240 nan 0.000 0.539 370 E N 1.494 121.688 120.200 -0.010 0.000 2.284 370 E HA -0.236 4.114 4.350 -0.001 0.000 0.200 370 E C 1.334 177.949 176.600 0.026 0.000 1.008 370 E CA 1.546 57.949 56.400 0.005 0.000 0.829 370 E CB -0.486 29.216 29.700 0.003 0.000 0.744 370 E HN 0.791 nan 8.360 nan 0.000 0.491 371 D N -0.432 119.993 120.400 0.042 0.000 2.194 371 D HA -0.015 4.624 4.640 -0.001 0.000 0.204 371 D C 1.784 178.161 176.300 0.129 0.000 0.964 371 D CA 1.032 55.078 54.000 0.076 0.000 0.846 371 D CB 0.075 40.923 40.800 0.081 0.000 0.962 371 D HN 0.294 nan 8.370 nan 0.000 0.490 372 M N 0.545 120.216 119.600 0.118 0.000 2.064 372 M HA -0.112 4.367 4.480 -0.001 0.000 0.260 372 M C 2.040 178.432 176.300 0.153 0.000 1.073 372 M CA 1.068 56.482 55.300 0.190 0.000 1.124 372 M CB -0.377 32.213 32.600 -0.017 0.000 1.326 372 M HN -0.134 nan 8.290 nan 0.000 0.410 373 E N 0.779 121.018 120.200 0.065 0.000 2.130 373 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 373 E C 1.881 178.510 176.600 0.048 0.000 0.998 373 E CA 1.371 57.795 56.400 0.040 0.000 0.806 373 E CB -0.421 29.285 29.700 0.010 0.000 0.738 373 E HN 0.481 nan 8.360 nan 0.000 0.459 374 K N 0.862 121.296 120.400 0.057 0.000 2.062 374 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 374 K C 2.114 178.747 176.600 0.055 0.000 1.051 374 K CA 1.164 57.480 56.287 0.047 0.000 0.941 374 K CB 0.039 32.566 32.500 0.045 0.000 0.719 374 K HN 0.011 nan 8.250 nan 0.000 0.440 375 E N 0.458 120.714 120.200 0.093 0.000 2.150 375 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 375 E C 1.903 178.533 176.600 0.051 0.000 0.985 375 E CA 0.758 57.206 56.400 0.078 0.000 0.814 375 E CB 0.057 29.841 29.700 0.139 0.000 0.752 375 E HN 0.328 nan 8.360 nan 0.000 0.466 376 I N 0.245 120.866 120.570 0.085 0.000 2.163 376 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 376 I C 2.471 178.588 176.117 0.000 0.000 1.081 376 I CA 0.825 62.154 61.300 0.050 0.000 1.353 376 I CB -0.230 37.813 38.000 0.071 0.000 1.054 376 I HN 0.041 nan 8.210 nan 0.000 0.407 377 S N 0.639 116.341 115.700 0.003 0.000 2.383 377 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 377 S C 1.692 176.280 174.600 -0.020 0.000 1.030 377 S CA 1.655 59.846 58.200 -0.015 0.000 1.002 377 S CB -0.641 62.557 63.200 -0.003 0.000 0.829 377 S HN 0.466 nan 8.310 nan 0.000 0.467 378 N N 1.064 119.759 118.700 -0.009 0.000 2.142 378 N HA -0.061 4.678 4.740 -0.001 0.000 0.186 378 N C 2.016 177.505 175.510 -0.036 0.000 1.023 378 N CA 0.946 53.987 53.050 -0.014 0.000 0.852 378 N CB -0.226 38.256 38.487 -0.007 0.000 0.998 378 N HN 0.404 nan 8.380 nan 0.000 0.424 379 A N 1.337 124.129 122.820 -0.047 0.000 1.902 379 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 379 A C 2.056 179.592 177.584 -0.079 0.000 1.181 379 A CA 1.061 53.055 52.037 -0.071 0.000 0.623 379 A CB -0.555 18.394 19.000 -0.085 0.000 0.818 379 A HN 0.181 nan 8.150 nan 0.000 0.443 380 L N -0.713 120.461 121.223 -0.082 0.000 2.418 380 L HA 0.115 4.454 4.340 -0.001 0.000 0.218 380 L C 1.796 178.585 176.870 -0.135 0.000 1.125 380 L CA 0.004 54.778 54.840 -0.110 0.000 0.835 380 L CB -0.660 41.330 42.059 -0.116 0.000 0.953 380 L HN 0.442 nan 8.230 nan 0.000 0.454 381 G N -1.409 107.326 108.800 -0.108 0.000 2.588 381 G HA2 0.095 4.054 3.960 -0.001 0.000 0.278 381 G HA3 0.095 4.054 3.960 -0.001 0.000 0.278 381 G C -0.263 174.543 174.900 -0.157 0.000 1.307 381 G CA -0.535 44.485 45.100 -0.134 0.000 1.016 381 G HN 0.098 nan 8.290 nan 0.000 0.503 382 H N -0.615 118.449 119.070 -0.010 0.000 2.871 382 H HA 0.435 4.991 4.556 -0.001 0.000 0.355 382 H C 0.787 176.109 175.328 -0.010 0.000 1.092 382 H CA 1.269 57.313 56.048 -0.006 0.000 1.420 382 H CB 0.853 30.613 29.762 -0.003 0.000 1.400 382 H HN 0.853 nan 8.280 nan 0.000 0.604 383 G N 2.081 110.944 108.800 0.105 0.000 2.328 383 G HA2 0.048 4.008 3.960 -0.001 0.000 0.299 383 G HA3 0.048 4.008 3.960 -0.001 0.000 0.299 383 G C -3.071 171.850 174.900 0.034 0.000 1.435 383 G CA -1.147 43.984 45.100 0.052 0.000 0.865 383 G HN 0.388 nan 8.290 nan 0.000 0.601 384 P HA 0.111 nan 4.420 nan 0.000 0.263 384 P C 0.361 177.665 177.300 0.007 0.000 1.195 384 P CA 0.120 63.229 63.100 0.014 0.000 0.762 384 P CB 1.217 32.922 31.700 0.007 0.000 0.799 385 Q N 2.198 122.004 119.800 0.011 0.000 2.224 385 Q HA -0.125 4.214 4.340 -0.001 0.000 0.203 385 Q C 1.348 177.349 176.000 0.001 0.000 0.970 385 Q CA 1.553 57.359 55.803 0.006 0.000 0.865 385 Q CB -0.364 28.383 28.738 0.014 0.000 0.922 385 Q HN 0.668 nan 8.270 nan 0.000 0.445 386 D N 0.061 120.463 120.400 0.003 0.000 2.363 386 D HA -0.108 4.532 4.640 -0.001 0.000 0.226 386 D C 0.172 176.468 176.300 -0.007 0.000 1.020 386 D CA -0.012 53.989 54.000 0.002 0.000 0.892 386 D CB -0.217 40.586 40.800 0.005 0.000 0.900 386 D HN 0.212 nan 8.370 nan 0.000 0.531 387 E N 1.028 121.221 120.200 -0.012 0.000 2.406 387 E HA 0.069 4.418 4.350 -0.001 0.000 0.258 387 E C -0.041 176.539 176.600 -0.034 0.000 1.043 387 E CA -0.268 56.119 56.400 -0.022 0.000 0.929 387 E CB 0.395 30.081 29.700 -0.023 0.000 0.969 387 E HN 0.229 nan 8.360 nan 0.000 0.462 388 I N 6.803 127.352 120.570 -0.034 0.000 2.436 388 I HA -0.073 4.097 4.170 -0.001 0.000 0.289 388 I C 1.079 177.156 176.117 -0.067 0.000 1.083 388 I CA 0.073 61.346 61.300 -0.045 0.000 1.372 388 I CB 0.543 38.524 38.000 -0.032 0.000 1.408 388 I HN 0.660 nan 8.210 nan 0.000 0.516 389 L N 4.334 125.499 121.223 -0.096 0.000 2.463 389 L HA 0.187 4.527 4.340 -0.001 0.000 0.219 389 L C 0.753 177.529 176.870 -0.158 0.000 1.088 389 L CA 0.523 55.286 54.840 -0.128 0.000 0.849 389 L CB 0.192 42.162 42.059 -0.147 0.000 1.012 389 L HN 0.567 nan 8.230 nan 0.000 0.468 390 S N -1.031 114.573 115.700 -0.160 0.000 2.563 390 S HA 0.532 5.002 4.470 -0.001 0.000 0.279 390 S C -1.118 173.457 174.600 -0.041 0.000 1.155 390 S CA -0.414 57.698 58.200 -0.147 0.000 0.928 390 S CB 1.727 64.755 63.200 -0.286 0.000 1.107 390 S HN -0.026 nan 8.310 nan 0.000 0.462 391 S N 2.001 117.734 115.700 0.055 0.000 2.538 391 S HA 1.006 5.475 4.470 -0.001 0.000 0.288 391 S C -0.779 173.859 174.600 0.064 0.000 1.108 391 S CA -0.232 58.035 58.200 0.111 0.000 0.971 391 S CB 1.600 64.814 63.200 0.023 0.000 1.041 391 S HN 1.437 nan 8.310 nan 0.000 0.483 392 A N 1.036 123.870 122.820 0.022 0.000 2.549 392 A HA 0.610 4.929 4.320 -0.001 0.000 0.297 392 A C -0.898 176.448 177.584 -0.397 0.000 0.983 392 A CA -0.927 50.834 52.037 -0.460 0.000 0.654 392 A CB -0.393 18.024 19.000 -0.972 0.000 1.319 392 A HN 1.284 nan 8.150 nan 0.000 0.428 393 F N 0.330 120.198 119.950 -0.137 0.000 3.100 393 F HA -0.254 4.273 4.527 -0.001 0.000 0.283 393 F C 1.121 176.885 175.800 -0.060 0.000 0.900 393 F CA 1.183 59.101 58.000 -0.138 0.000 1.010 393 F CB -1.854 36.999 39.000 -0.244 0.000 1.029 393 F HN 0.847 nan 8.300 nan 0.000 0.637 394 K N -1.747 118.691 120.400 0.063 0.000 3.341 394 K HA -0.200 4.120 4.320 -0.001 0.000 0.305 394 K C -0.250 176.417 176.600 0.111 0.000 1.270 394 K CA 1.091 57.416 56.287 0.063 0.000 0.897 394 K CB -1.321 31.209 32.500 0.049 0.000 1.264 394 K HN 0.492 nan 8.250 nan 0.000 0.468 395 L N 0.657 121.986 121.223 0.178 0.000 2.342 395 L HA 0.482 4.822 4.340 -0.001 0.000 0.271 395 L C 0.285 177.296 176.870 0.235 0.000 1.008 395 L CA -1.031 53.961 54.840 0.253 0.000 0.818 395 L CB 1.649 43.966 42.059 0.430 0.000 1.296 395 L HN -0.082 nan 8.230 nan 0.000 0.427 396 R N 3.423 124.016 120.500 0.155 0.000 2.352 396 R HA 0.415 4.754 4.340 -0.001 0.000 0.304 396 R C -0.961 175.350 176.300 0.019 0.000 1.104 396 R CA -0.727 55.419 56.100 0.075 0.000 0.991 396 R CB 1.298 31.624 30.300 0.044 0.000 1.140 396 R HN 0.440 nan 8.270 nan 0.000 0.540 397 I N 3.885 124.409 120.570 -0.076 0.000 2.421 397 I HA -0.005 4.165 4.170 -0.001 0.000 0.291 397 I C 1.473 177.517 176.117 -0.121 0.000 1.089 397 I CA 0.365 61.564 61.300 -0.169 0.000 1.354 397 I CB 0.277 38.020 38.000 -0.429 0.000 1.413 397 I HN 0.447 nan 8.210 nan 0.000 0.513 398 T N 3.637 118.149 114.554 -0.070 0.000 2.824 398 T HA 0.280 4.630 4.350 -0.001 0.000 0.277 398 T C 1.278 175.938 174.700 -0.066 0.000 0.975 398 T CA -0.621 61.447 62.100 -0.053 0.000 0.966 398 T CB 1.491 70.347 68.868 -0.020 0.000 1.054 398 T HN 0.652 nan 8.240 nan 0.000 0.533 399 R N -0.049 120.418 120.500 -0.054 0.000 2.115 399 R HA -0.002 4.338 4.340 -0.001 0.000 0.230 399 R C 2.366 178.639 176.300 -0.044 0.000 1.111 399 R CA 1.568 57.633 56.100 -0.058 0.000 0.976 399 R CB -1.119 29.154 30.300 -0.045 0.000 0.870 399 R HN 0.862 nan 8.270 nan 0.000 0.445 400 G N 0.401 109.187 108.800 -0.023 0.000 2.422 400 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 400 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 400 G C 0.825 175.727 174.900 0.003 0.000 1.140 400 G CA 0.791 45.890 45.100 -0.001 0.000 0.775 400 G HN 0.327 nan 8.290 nan 0.000 0.545 401 D N 0.470 120.862 120.400 -0.012 0.000 2.084 401 D HA -0.064 4.576 4.640 -0.001 0.000 0.196 401 D C 2.321 178.595 176.300 -0.044 0.000 0.985 401 D CA 0.381 54.372 54.000 -0.015 0.000 0.826 401 D CB -0.191 40.590 40.800 -0.032 0.000 0.978 401 D HN 0.310 nan 8.370 nan 0.000 0.456 402 I N 0.697 121.219 120.570 -0.080 0.000 2.567 402 I HA -0.262 3.907 4.170 -0.001 0.000 0.257 402 I C 2.163 178.228 176.117 -0.086 0.000 1.184 402 I CA 0.972 62.211 61.300 -0.102 0.000 1.451 402 I CB 0.097 38.021 38.000 -0.127 0.000 1.089 402 I HN -0.054 nan 8.210 nan 0.000 0.441 403 Q N -0.446 119.317 119.800 -0.062 0.000 2.364 403 Q HA -0.176 4.163 4.340 -0.001 0.000 0.207 403 Q C 1.902 177.881 176.000 -0.036 0.000 0.970 403 Q CA 1.760 57.524 55.803 -0.065 0.000 0.888 403 Q CB 0.006 28.727 28.738 -0.027 0.000 0.951 403 Q HN 0.635 nan 8.270 nan 0.000 0.469 404 T N -2.461 112.106 114.554 0.020 0.000 3.163 404 T HA 0.003 4.353 4.350 -0.001 0.000 0.260 404 T C 1.402 176.110 174.700 0.012 0.000 1.156 404 T CA 0.348 62.502 62.100 0.091 0.000 1.072 404 T CB 0.004 68.929 68.868 0.094 0.000 0.937 404 T HN 0.210 nan 8.240 nan 0.000 0.528 405 L N -0.409 120.767 121.223 -0.079 0.000 2.509 405 L HA 0.258 4.598 4.340 -0.001 0.000 0.222 405 L C 1.073 177.838 176.870 -0.175 0.000 1.123 405 L CA -0.012 54.760 54.840 -0.113 0.000 0.856 405 L CB -0.108 41.882 42.059 -0.116 0.000 0.985 405 L HN 0.158 nan 8.230 nan 0.000 0.456 406 K N 1.046 121.270 120.400 -0.293 0.000 2.469 406 K HA -0.052 4.268 4.320 -0.001 0.000 0.274 406 K C 0.322 176.692 176.600 -0.383 0.000 0.983 406 K CA -0.306 55.714 56.287 -0.444 0.000 0.974 406 K CB 0.159 32.172 32.500 -0.812 0.000 0.913 406 K HN -0.063 nan 8.250 nan 0.000 0.493 407 N N 1.559 120.060 118.700 -0.331 0.000 2.356 407 N HA -0.138 4.601 4.740 -0.001 0.000 0.252 407 N C -0.299 175.084 175.510 -0.211 0.000 1.241 407 N CA 1.019 53.831 53.050 -0.396 0.000 0.861 407 N CB -0.154 37.971 38.487 -0.603 0.000 1.075 407 N HN 0.668 nan 8.380 nan 0.000 0.461 408 Y N -2.030 118.332 120.300 0.104 0.000 4.929 408 Y HA -0.339 4.211 4.550 -0.001 0.000 0.253 408 Y C 0.161 176.187 175.900 0.209 0.000 0.946 408 Y CA 0.532 58.726 58.100 0.157 0.000 1.905 408 Y CB -1.848 36.685 38.460 0.123 0.000 1.400 408 Y HN 0.643 nan 8.280 nan 0.000 0.531 409 H N -0.550 118.577 119.070 0.094 0.000 2.479 409 H HA 0.134 4.689 4.556 -0.001 0.000 0.335 409 H C -0.164 175.270 175.328 0.178 0.000 1.142 409 H CA -1.083 54.985 56.048 0.034 0.000 1.234 409 H CB 0.704 30.470 29.762 0.006 0.000 1.503 409 H HN -0.005 nan 8.280 nan 0.000 0.510 410 W N 3.477 124.873 121.300 0.160 0.000 2.266 410 W HA 0.130 4.790 4.660 -0.001 0.000 0.317 410 W C 0.040 176.592 176.519 0.054 0.000 1.310 410 W CA -0.660 56.754 57.345 0.115 0.000 1.207 410 W CB 0.003 29.552 29.460 0.149 0.000 1.199 410 W HN 0.325 nan 8.180 nan 0.000 0.544 411 L N 4.690 126.006 121.223 0.154 0.000 2.452 411 L HA 0.067 4.406 4.340 -0.001 0.000 0.267 411 L C 0.797 177.644 176.870 -0.038 0.000 1.188 411 L CA -0.329 54.490 54.840 -0.035 0.000 0.821 411 L CB 0.008 41.921 42.059 -0.243 0.000 1.102 411 L HN 0.433 nan 8.230 nan 0.000 0.470 412 N N -0.203 118.480 118.700 -0.029 0.000 2.563 412 N HA 0.136 4.875 4.740 -0.001 0.000 0.288 412 N C 0.202 175.668 175.510 -0.074 0.000 1.246 412 N CA -0.758 52.315 53.050 0.038 0.000 0.946 412 N CB 0.571 39.129 38.487 0.119 0.000 1.213 412 N HN 0.445 nan 8.380 nan 0.000 0.578 413 D N -0.348 120.078 120.400 0.044 0.000 2.123 413 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 413 D C 0.977 177.292 176.300 0.024 0.000 0.992 413 D CA 1.568 55.559 54.000 -0.016 0.000 0.833 413 D CB 0.128 40.935 40.800 0.012 0.000 0.954 413 D HN 0.649 nan 8.370 nan 0.000 0.455 414 E N 0.760 121.026 120.200 0.110 0.000 2.049 414 E HA -0.154 4.196 4.350 -0.001 0.000 0.198 414 E C 2.228 178.892 176.600 0.106 0.000 1.007 414 E CA 0.662 57.145 56.400 0.138 0.000 0.809 414 E CB -0.310 29.459 29.700 0.116 0.000 0.749 414 E HN 0.012 nan 8.360 nan 0.000 0.450 415 V N 0.451 120.376 119.914 0.017 0.000 2.295 415 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 415 V C 2.333 178.428 176.094 0.002 0.000 1.049 415 V CA 1.956 64.249 62.300 -0.011 0.000 1.024 415 V CB -0.429 31.343 31.823 -0.085 0.000 0.648 415 V HN 0.309 nan 8.190 nan 0.000 0.447 416 I N 0.180 120.664 120.570 -0.143 0.000 2.179 416 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 416 I C 2.384 178.475 176.117 -0.044 0.000 1.088 416 I CA 1.465 62.648 61.300 -0.195 0.000 1.357 416 I CB -0.559 37.119 38.000 -0.537 0.000 1.051 416 I HN 0.350 nan 8.210 nan 0.000 0.409 417 N N 0.611 119.303 118.700 -0.013 0.000 2.166 417 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 417 N C 1.833 177.354 175.510 0.019 0.000 1.019 417 N CA 1.444 54.507 53.050 0.021 0.000 0.856 417 N CB -0.393 38.150 38.487 0.093 0.000 0.993 417 N HN 0.270 nan 8.380 nan 0.000 0.426 418 F N 0.381 120.324 119.950 -0.011 0.000 2.146 418 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 418 F C 2.362 178.141 175.800 -0.036 0.000 1.096 418 F CA 1.048 59.063 58.000 0.025 0.000 1.275 418 F CB -0.312 38.747 39.000 0.099 0.000 1.008 418 F HN 0.002 nan 8.300 nan 0.000 0.480 419 Y N -0.098 120.262 120.300 0.099 0.000 2.242 419 Y HA -0.230 4.319 4.550 -0.001 0.000 0.291 419 Y C 2.207 178.025 175.900 -0.138 0.000 1.137 419 Y CA 1.466 59.564 58.100 -0.004 0.000 1.181 419 Y CB -0.246 38.190 38.460 -0.039 0.000 0.989 419 Y HN -0.031 nan 8.280 nan 0.000 0.527 420 M N 0.223 119.729 119.600 -0.156 0.000 2.117 420 M HA -0.243 4.236 4.480 -0.001 0.000 0.262 420 M C 1.769 177.812 176.300 -0.428 0.000 1.065 420 M CA 1.367 56.513 55.300 -0.256 0.000 1.114 420 M CB -1.286 31.221 32.600 -0.155 0.000 1.361 420 M HN 0.366 nan 8.290 nan 0.000 0.408 421 N N 0.503 118.846 118.700 -0.595 0.000 2.244 421 N HA -0.061 4.678 4.740 -0.001 0.000 0.183 421 N C 1.899 176.881 175.510 -0.881 0.000 1.016 421 N CA 1.038 53.504 53.050 -0.974 0.000 0.866 421 N CB -0.145 37.253 38.487 -1.815 0.000 0.980 421 N HN 0.382 nan 8.380 nan 0.000 0.430 422 L N 0.889 121.717 121.223 -0.658 0.000 2.083 422 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 422 L C 2.296 178.969 176.870 -0.327 0.000 1.083 422 L CA 0.643 55.281 54.840 -0.338 0.000 0.752 422 L CB -0.369 41.566 42.059 -0.206 0.000 0.899 422 L HN 0.128 nan 8.230 nan 0.000 0.433 423 L N -1.043 119.909 121.223 -0.452 0.000 2.046 423 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 423 L C 2.536 179.274 176.870 -0.220 0.000 1.077 423 L CA 0.901 55.531 54.840 -0.350 0.000 0.747 423 L CB -0.515 41.323 42.059 -0.368 0.000 0.896 423 L HN 0.067 nan 8.230 nan 0.000 0.432 424 V N -0.357 119.407 119.914 -0.249 0.000 2.261 424 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 424 V C 2.565 178.597 176.094 -0.103 0.000 1.047 424 V CA 1.725 63.919 62.300 -0.177 0.000 1.015 424 V CB -0.481 31.201 31.823 -0.235 0.000 0.642 424 V HN 0.435 nan 8.190 nan 0.000 0.446 425 E N 0.053 120.192 120.200 -0.101 0.000 2.051 425 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 425 E C 2.342 178.939 176.600 -0.005 0.000 0.991 425 E CA 0.967 57.357 56.400 -0.017 0.000 0.799 425 E CB -0.572 29.158 29.700 0.049 0.000 0.748 425 E HN 0.338 nan 8.360 nan 0.000 0.449 426 R N 1.316 121.803 120.500 -0.021 0.000 2.105 426 R HA -0.129 4.210 4.340 -0.001 0.000 0.239 426 R C 1.608 177.950 176.300 0.071 0.000 1.135 426 R CA 1.365 57.475 56.100 0.017 0.000 0.967 426 R CB -0.476 29.816 30.300 -0.014 0.000 0.861 426 R HN 0.090 nan 8.270 nan 0.000 0.442 427 N N 0.649 119.385 118.700 0.061 0.000 2.244 427 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 427 N C 1.554 177.121 175.510 0.096 0.000 1.016 427 N CA 0.951 54.091 53.050 0.150 0.000 0.866 427 N CB -0.139 38.399 38.487 0.085 0.000 0.980 427 N HN 0.119 nan 8.380 nan 0.000 0.430 428 K N 1.278 121.701 120.400 0.038 0.000 2.228 428 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 428 K C 1.100 177.701 176.600 0.002 0.000 1.051 428 K CA 0.863 57.161 56.287 0.018 0.000 0.960 428 K CB 0.182 32.687 32.500 0.009 0.000 0.743 428 K HN 0.179 nan 8.250 nan 0.000 0.458 429 K N 0.058 120.461 120.400 0.005 0.000 2.167 429 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 429 K C 1.402 177.976 176.600 -0.043 0.000 1.052 429 K CA 0.898 57.179 56.287 -0.009 0.000 0.956 429 K CB 0.141 32.644 32.500 0.006 0.000 0.735 429 K HN 0.163 nan 8.250 nan 0.000 0.451 430 Q N -0.071 119.689 119.800 -0.067 0.000 2.201 430 Q HA 0.153 4.492 4.340 -0.001 0.000 0.217 430 Q C -0.004 175.785 176.000 -0.351 0.000 0.860 430 Q CA -0.059 55.624 55.803 -0.199 0.000 0.984 430 Q CB 1.174 29.780 28.738 -0.221 0.000 1.095 430 Q HN 0.417 nan 8.270 nan 0.000 0.477 431 G N 0.842 109.530 108.800 -0.187 0.000 2.305 431 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.287 431 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.287 431 G C -0.389 174.411 174.900 -0.167 0.000 1.036 431 G CA 0.250 45.254 45.100 -0.160 0.000 0.887 431 G HN 0.429 nan 8.290 nan 0.000 0.505 432 Y N -0.483 119.808 120.300 -0.015 0.000 2.458 432 Y HA 0.459 5.008 4.550 -0.001 0.000 0.322 432 Y C -1.438 174.456 175.900 -0.009 0.000 1.259 432 Y CA -2.624 55.468 58.100 -0.015 0.000 1.302 432 Y CB 1.071 39.516 38.460 -0.025 0.000 1.314 432 Y HN 0.036 nan 8.280 nan 0.000 0.509 433 P HA -0.069 nan 4.420 nan 0.000 0.263 433 P C -1.202 176.143 177.300 0.076 0.000 1.175 433 P CA 0.109 63.272 63.100 0.104 0.000 0.761 433 P CB 0.297 32.043 31.700 0.077 0.000 0.794 434 A N 3.575 126.429 122.820 0.058 0.000 2.545 434 A HA 0.198 4.517 4.320 -0.001 0.000 0.253 434 A C -0.225 177.381 177.584 0.038 0.000 1.074 434 A CA 0.361 52.424 52.037 0.043 0.000 0.760 434 A CB -0.775 18.249 19.000 0.040 0.000 1.005 434 A HN 0.534 nan 8.150 nan 0.000 0.506 435 L N 2.676 123.910 121.223 0.019 0.000 2.346 435 L HA 0.622 4.961 4.340 -0.001 0.000 0.276 435 L C -0.444 176.421 176.870 -0.008 0.000 1.006 435 L CA -0.296 54.545 54.840 0.002 0.000 0.817 435 L CB 1.899 43.935 42.059 -0.037 0.000 1.272 435 L HN 0.821 nan 8.230 nan 0.000 0.421 436 H N 3.232 122.238 119.070 -0.107 0.000 2.609 436 H HA 0.705 5.260 4.556 -0.001 0.000 0.344 436 H C -1.445 173.759 175.328 -0.206 0.000 1.040 436 H CA -0.687 55.246 56.048 -0.192 0.000 1.216 436 H CB 1.617 31.234 29.762 -0.242 0.000 1.529 436 H HN 0.421 nan 8.280 nan 0.000 0.519 437 V N 3.063 122.546 119.914 -0.719 0.000 2.487 437 V HA 0.510 4.630 4.120 -0.001 0.000 0.298 437 V C -0.603 175.166 176.094 -0.541 0.000 1.028 437 V CA -0.858 61.191 62.300 -0.419 0.000 0.860 437 V CB 0.681 32.335 31.823 -0.282 0.000 0.991 437 V HN 0.544 nan 8.190 nan 0.000 0.427 438 F N 2.822 122.661 119.950 -0.186 0.000 2.382 438 F HA 0.556 5.083 4.527 -0.001 0.000 0.331 438 F C 1.385 177.206 175.800 0.036 0.000 1.121 438 F CA 0.601 58.520 58.000 -0.136 0.000 1.183 438 F CB 1.701 40.514 39.000 -0.312 0.000 1.207 438 F HN 0.845 nan 8.300 nan 0.000 0.555 439 S N 0.508 116.441 115.700 0.389 0.000 2.576 439 S HA -0.014 4.456 4.470 -0.001 0.000 0.272 439 S C 1.427 176.280 174.600 0.421 0.000 1.352 439 S CA -0.072 58.368 58.200 0.400 0.000 1.021 439 S CB 0.756 64.308 63.200 0.587 0.000 0.887 439 S HN 0.844 nan 8.310 nan 0.000 0.542 440 T N 1.395 116.090 114.554 0.235 0.000 3.007 440 T HA -0.024 4.326 4.350 -0.001 0.000 0.270 440 T C 1.132 175.879 174.700 0.078 0.000 1.107 440 T CA 1.031 63.224 62.100 0.156 0.000 1.118 440 T CB -0.691 68.213 68.868 0.060 0.000 0.889 440 T HN 0.627 nan 8.240 nan 0.000 0.506 441 F N -0.294 119.927 119.950 0.452 0.000 2.776 441 F HA 0.338 4.864 4.527 -0.001 0.000 0.300 441 F C 1.678 177.637 175.800 0.266 0.000 1.116 441 F CA -0.924 57.317 58.000 0.401 0.000 1.375 441 F CB -0.381 38.914 39.000 0.492 0.000 1.109 441 F HN 0.100 nan 8.300 nan 0.000 0.585 442 F N 0.453 120.554 119.950 0.252 0.000 2.051 442 F HA -0.291 4.236 4.527 -0.001 0.000 0.296 442 F C 2.487 178.083 175.800 -0.339 0.000 1.122 442 F CA 1.687 59.518 58.000 -0.282 0.000 1.201 442 F CB -1.048 37.940 39.000 -0.020 0.000 0.978 442 F HN 0.038 nan 8.300 nan 0.000 0.472 443 Y N 1.517 121.581 120.300 -0.393 0.000 2.128 443 Y HA -0.098 4.452 4.550 -0.001 0.000 0.284 443 Y C -0.796 174.851 175.900 -0.423 0.000 1.154 443 Y CA 2.028 59.809 58.100 -0.533 0.000 1.149 443 Y CB -1.898 36.443 38.460 -0.198 0.000 0.976 443 Y HN 0.082 nan 8.280 nan 0.000 0.505 444 P HA -0.166 nan 4.420 nan 0.000 0.218 444 P C 1.240 178.317 177.300 -0.372 0.000 1.148 444 P CA 2.177 65.100 63.100 -0.295 0.000 0.822 444 P CB -0.008 31.652 31.700 -0.068 0.000 0.784 445 K N -0.467 119.697 120.400 -0.393 0.000 2.062 445 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 445 K C 1.855 178.139 176.600 -0.526 0.000 1.051 445 K CA 0.748 56.803 56.287 -0.386 0.000 0.941 445 K CB -1.017 31.239 32.500 -0.407 0.000 0.719 445 K HN -0.066 nan 8.250 nan 0.000 0.440 446 L N 1.392 122.130 121.223 -0.809 0.000 2.046 446 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 446 L C 2.030 178.553 176.870 -0.579 0.000 1.077 446 L CA 1.878 56.258 54.840 -0.766 0.000 0.747 446 L CB -0.484 40.902 42.059 -1.121 0.000 0.896 446 L HN 0.125 nan 8.230 nan 0.000 0.432 447 K N -0.665 119.302 120.400 -0.721 0.000 2.211 447 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 447 K C 0.927 177.331 176.600 -0.327 0.000 1.050 447 K CA 1.196 57.152 56.287 -0.551 0.000 0.945 447 K CB -0.035 32.053 32.500 -0.688 0.000 0.732 447 K HN 0.559 nan 8.250 nan 0.000 0.451 448 S N -1.644 113.878 115.700 -0.297 0.000 2.592 448 S HA 0.365 4.835 4.470 -0.001 0.000 0.243 448 S C 0.347 174.851 174.600 -0.160 0.000 1.160 448 S CA -0.236 57.850 58.200 -0.190 0.000 1.145 448 S CB 1.171 64.278 63.200 -0.156 0.000 0.909 448 S HN 0.296 nan 8.310 nan 0.000 0.487 449 G N -0.448 108.249 108.800 -0.171 0.000 4.260 449 G HA2 0.491 4.450 3.960 -0.001 0.000 0.164 449 G HA3 0.491 4.450 3.960 -0.001 0.000 0.164 449 G C 0.724 175.557 174.900 -0.112 0.000 0.955 449 G CA 0.327 45.349 45.100 -0.130 0.000 0.797 449 G HN 1.477 nan 8.290 nan 0.000 0.516 450 G N -0.360 108.361 108.800 -0.132 0.000 2.877 450 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.279 450 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.279 450 G C 0.494 175.388 174.900 -0.009 0.000 1.431 450 G CA 0.343 45.408 45.100 -0.058 0.000 0.883 450 G HN 1.087 nan 8.290 nan 0.000 0.547 451 Y N 0.569 120.850 120.300 -0.031 0.000 2.151 451 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 451 Y C 3.098 179.025 175.900 0.045 0.000 1.166 451 Y CA 3.031 61.155 58.100 0.041 0.000 1.163 451 Y CB -0.189 38.292 38.460 0.035 0.000 0.974 451 Y HN 0.516 nan 8.280 nan 0.000 0.511 452 Q N 0.020 119.776 119.800 -0.073 0.000 2.135 452 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 452 Q C 2.508 178.435 176.000 -0.121 0.000 0.981 452 Q CA 1.578 57.303 55.803 -0.130 0.000 0.856 452 Q CB -0.995 27.732 28.738 -0.020 0.000 0.902 452 Q HN 0.624 nan 8.270 nan 0.000 0.425 453 A N 0.373 123.131 122.820 -0.103 0.000 2.172 453 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 453 A C 1.794 179.318 177.584 -0.100 0.000 1.154 453 A CA 1.464 53.455 52.037 -0.077 0.000 0.701 453 A CB -0.027 18.903 19.000 -0.116 0.000 0.789 453 A HN 0.265 nan 8.150 nan 0.000 0.465 454 V N -3.446 116.345 119.914 -0.205 0.000 3.337 454 V HA 0.177 4.297 4.120 -0.001 0.000 0.307 454 V C 1.367 177.502 176.094 0.068 0.000 1.505 454 V CA 0.512 62.644 62.300 -0.280 0.000 1.072 454 V CB -0.550 30.928 31.823 -0.574 0.000 0.929 454 V HN 0.557 nan 8.190 nan 0.000 0.455 455 K N 1.223 121.516 120.400 -0.178 0.000 2.209 455 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 455 K C 2.064 178.753 176.600 0.149 0.000 1.048 455 K CA 1.370 57.518 56.287 -0.232 0.000 0.940 455 K CB -0.222 31.883 32.500 -0.658 0.000 0.729 455 K HN 0.403 nan 8.250 nan 0.000 0.451 456 R N 0.128 120.778 120.500 0.250 0.000 2.276 456 R HA -0.047 4.292 4.340 -0.001 0.000 0.203 456 R C 0.581 177.073 176.300 0.320 0.000 1.017 456 R CA 0.531 56.776 56.100 0.242 0.000 1.010 456 R CB -0.088 30.314 30.300 0.171 0.000 0.900 456 R HN 0.372 nan 8.270 nan 0.000 0.469 457 W N 0.506 121.908 121.300 0.168 0.000 2.699 457 W HA -0.017 4.643 4.660 -0.001 0.000 0.249 457 W C 1.415 178.059 176.519 0.207 0.000 1.280 457 W CA 1.320 58.797 57.345 0.221 0.000 1.345 457 W CB 0.002 29.674 29.460 0.353 0.000 1.128 457 W HN 0.070 nan 8.180 nan 0.000 0.642 458 T N -2.797 112.004 114.554 0.412 0.000 3.266 458 T HA 0.162 4.512 4.350 -0.001 0.000 0.278 458 T C 0.446 175.252 174.700 0.176 0.000 1.010 458 T CA -0.549 61.712 62.100 0.269 0.000 0.909 458 T CB 0.046 69.094 68.868 0.301 0.000 1.122 458 T HN -0.288 nan 8.240 nan 0.000 0.536 459 K N 2.014 122.509 120.400 0.158 0.000 2.453 459 K HA 0.246 4.565 4.320 -0.001 0.000 0.280 459 K C 1.457 178.103 176.600 0.078 0.000 1.045 459 K CA 1.238 57.589 56.287 0.106 0.000 1.059 459 K CB -0.145 32.403 32.500 0.080 0.000 0.901 459 K HN 0.631 nan 8.250 nan 0.000 0.475 460 G N 2.408 111.250 108.800 0.070 0.000 2.184 460 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.264 460 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.264 460 G C -0.077 174.852 174.900 0.049 0.000 0.975 460 G CA 0.369 45.500 45.100 0.053 0.000 0.642 460 G HN 0.500 nan 8.290 nan 0.000 0.536 461 V N -0.152 119.793 119.914 0.052 0.000 2.667 461 V HA 0.635 4.754 4.120 -0.001 0.000 0.308 461 V C 0.046 176.146 176.094 0.011 0.000 1.048 461 V CA -0.905 61.406 62.300 0.018 0.000 0.928 461 V CB 1.958 33.773 31.823 -0.014 0.000 1.004 461 V HN 0.234 nan 8.190 nan 0.000 0.444 462 N N 1.994 120.689 118.700 -0.009 0.000 2.800 462 N HA 0.406 5.146 4.740 -0.001 0.000 0.240 462 N C 0.617 176.099 175.510 -0.046 0.000 1.096 462 N CA -0.415 52.654 53.050 0.032 0.000 0.877 462 N CB 1.068 39.596 38.487 0.068 0.000 1.138 462 N HN 0.590 nan 8.380 nan 0.000 0.509 463 L N 1.160 122.288 121.223 -0.159 0.000 1.991 463 L HA -0.196 4.143 4.340 -0.001 0.000 0.221 463 L C 1.098 177.765 176.870 -0.339 0.000 1.079 463 L CA 1.952 56.553 54.840 -0.399 0.000 0.778 463 L CB -0.472 41.215 42.059 -0.620 0.000 0.893 463 L HN 0.581 nan 8.230 nan 0.000 0.437 464 F N -1.048 118.927 119.950 0.042 0.000 2.722 464 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 464 F C 2.219 178.053 175.800 0.057 0.000 1.175 464 F CA 0.449 58.494 58.000 0.075 0.000 1.462 464 F CB -0.624 38.425 39.000 0.081 0.000 1.111 464 F HN 0.205 nan 8.300 nan 0.000 0.592 465 E N -0.652 119.631 120.200 0.138 0.000 2.340 465 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 465 E C 1.181 177.819 176.600 0.064 0.000 0.996 465 E CA 0.011 56.471 56.400 0.098 0.000 0.869 465 E CB 0.325 30.069 29.700 0.074 0.000 0.835 465 E HN 0.239 nan 8.360 nan 0.000 0.493 466 Q N -0.050 119.771 119.800 0.035 0.000 2.308 466 Q HA 0.124 4.464 4.340 -0.001 0.000 0.207 466 Q C 0.589 176.623 176.000 0.057 0.000 1.035 466 Q CA 0.365 56.189 55.803 0.035 0.000 1.008 466 Q CB 0.568 29.317 28.738 0.018 0.000 1.168 466 Q HN 0.136 nan 8.270 nan 0.000 0.565 467 E N -0.617 119.619 120.200 0.060 0.000 2.364 467 E HA 0.283 4.633 4.350 -0.001 0.000 0.203 467 E C -0.042 176.604 176.600 0.077 0.000 0.888 467 E CA 0.194 56.635 56.400 0.067 0.000 0.989 467 E CB 0.958 30.692 29.700 0.058 0.000 0.985 467 E HN 0.367 nan 8.360 nan 0.000 0.499 468 I N 2.033 122.647 120.570 0.073 0.000 2.499 468 I HA 0.366 4.536 4.170 -0.001 0.000 0.288 468 I C -0.910 175.265 176.117 0.097 0.000 1.048 468 I CA -0.623 60.728 61.300 0.085 0.000 1.062 468 I CB 2.198 40.234 38.000 0.061 0.000 1.238 468 I HN -0.100 nan 8.210 nan 0.000 0.426 469 I N 6.763 127.415 120.570 0.136 0.000 2.406 469 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 469 I C -0.665 175.567 176.117 0.191 0.000 0.999 469 I CA -0.602 60.806 61.300 0.180 0.000 1.124 469 I CB 1.803 39.947 38.000 0.239 0.000 1.289 469 I HN 0.292 nan 8.210 nan 0.000 0.441 470 L N 6.780 128.104 121.223 0.167 0.000 2.317 470 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 470 L C -0.714 176.297 176.870 0.235 0.000 1.024 470 L CA -0.942 53.992 54.840 0.157 0.000 0.810 470 L CB 1.927 44.035 42.059 0.082 0.000 1.240 470 L HN 0.267 nan 8.230 nan 0.000 0.427 471 V N 3.472 123.517 119.914 0.218 0.000 2.357 471 V HA 0.308 4.428 4.120 -0.001 0.000 0.281 471 V C -2.333 173.873 176.094 0.187 0.000 1.015 471 V CA -1.729 60.717 62.300 0.242 0.000 0.827 471 V CB 1.393 33.332 31.823 0.192 0.000 1.018 471 V HN 0.580 nan 8.190 nan 0.000 0.432 472 P HA 0.272 nan 4.420 nan 0.000 0.271 472 P C -0.697 176.734 177.300 0.220 0.000 1.216 472 P CA -0.021 63.225 63.100 0.244 0.000 0.771 472 P CB 0.563 32.439 31.700 0.293 0.000 0.864 473 I N 3.153 123.820 120.570 0.162 0.000 2.382 473 I HA 0.218 4.388 4.170 -0.001 0.000 0.285 473 I C 0.196 176.259 176.117 -0.090 0.000 1.007 473 I CA -0.206 61.087 61.300 -0.013 0.000 1.142 473 I CB 0.379 38.323 38.000 -0.095 0.000 1.289 473 I HN 0.450 nan 8.210 nan 0.000 0.453 474 H N 7.042 125.867 119.070 -0.408 0.000 2.581 474 H HA 0.453 5.009 4.556 -0.001 0.000 0.308 474 H C -0.630 174.426 175.328 -0.454 0.000 1.040 474 H CA -0.648 54.862 56.048 -0.897 0.000 1.231 474 H CB 0.937 29.897 29.762 -1.336 0.000 1.396 474 H HN 0.476 nan 8.280 nan 0.000 0.467 475 R N 5.532 125.810 120.500 -0.371 0.000 2.435 475 R HA 0.179 4.518 4.340 -0.001 0.000 0.308 475 R C 0.069 176.183 176.300 -0.311 0.000 0.975 475 R CA -0.644 55.293 56.100 -0.271 0.000 0.867 475 R CB 1.502 31.746 30.300 -0.094 0.000 1.171 475 R HN 0.862 nan 8.270 nan 0.000 0.470 476 K N -0.257 119.917 120.400 -0.376 0.000 1.795 476 K HA -0.284 4.036 4.320 -0.001 0.000 0.138 476 K C 0.797 177.191 176.600 -0.343 0.000 1.027 476 K CA 1.502 57.615 56.287 -0.289 0.000 0.303 476 K CB -1.096 31.314 32.500 -0.150 0.000 0.699 476 K HN 0.304 nan 8.250 nan 0.000 0.789 477 V N 1.202 120.992 119.914 -0.207 0.000 3.647 477 V HA 0.011 4.130 4.120 -0.001 0.000 0.279 477 V C 0.172 176.105 176.094 -0.268 0.000 1.314 477 V CA 0.555 62.699 62.300 -0.260 0.000 1.125 477 V CB -0.447 31.199 31.823 -0.295 0.000 0.907 477 V HN 0.406 nan 8.190 nan 0.000 0.434 478 H N -1.550 117.356 119.070 -0.274 0.000 2.499 478 H HA 0.442 4.998 4.556 -0.001 0.000 0.340 478 H C -1.312 173.897 175.328 -0.199 0.000 1.148 478 H CA -0.933 54.999 56.048 -0.192 0.000 1.215 478 H CB 0.973 30.663 29.762 -0.120 0.000 1.529 478 H HN 0.221 nan 8.280 nan 0.000 0.510 479 W N 3.452 124.354 121.300 -0.665 0.000 2.573 479 W HA 0.524 5.184 4.660 -0.001 0.000 0.326 479 W C -0.447 175.702 176.519 -0.616 0.000 1.049 479 W CA -0.321 56.745 57.345 -0.465 0.000 1.220 479 W CB 1.769 31.027 29.460 -0.335 0.000 1.373 479 W HN 0.783 nan 8.180 nan 0.000 0.507 480 S N 1.685 117.352 115.700 -0.055 0.000 2.776 480 S HA 0.863 5.332 4.470 -0.001 0.000 0.292 480 S C -1.841 172.782 174.600 0.037 0.000 1.187 480 S CA -0.938 57.227 58.200 -0.059 0.000 0.834 480 S CB 1.962 65.125 63.200 -0.061 0.000 1.199 480 S HN 0.477 nan 8.310 nan 0.000 0.514 481 L N 0.558 121.749 121.223 -0.053 0.000 2.455 481 L HA 0.820 5.159 4.340 -0.001 0.000 0.264 481 L C -1.789 175.089 176.870 0.014 0.000 0.968 481 L CA -0.480 54.382 54.840 0.037 0.000 0.827 481 L CB 2.117 44.252 42.059 0.127 0.000 1.317 481 L HN 0.707 nan 8.230 nan 0.000 0.407 482 V N 4.974 124.953 119.914 0.108 0.000 2.448 482 V HA 0.577 4.697 4.120 -0.001 0.000 0.295 482 V C -0.615 175.564 176.094 0.140 0.000 1.025 482 V CA -0.664 61.728 62.300 0.153 0.000 0.859 482 V CB 1.955 33.866 31.823 0.147 0.000 0.988 482 V HN 0.524 nan 8.190 nan 0.000 0.431 483 V N 6.482 126.481 119.914 0.141 0.000 2.370 483 V HA 0.485 4.604 4.120 -0.001 0.000 0.283 483 V C -0.108 176.095 176.094 0.182 0.000 1.023 483 V CA -0.380 62.006 62.300 0.143 0.000 0.857 483 V CB 1.633 33.522 31.823 0.110 0.000 0.985 483 V HN 0.662 nan 8.190 nan 0.000 0.443 484 I N 4.083 124.773 120.570 0.199 0.000 2.330 484 I HA 0.313 4.483 4.170 -0.001 0.000 0.286 484 I C -0.270 175.986 176.117 0.232 0.000 1.025 484 I CA -0.181 61.274 61.300 0.258 0.000 1.197 484 I CB 1.221 39.379 38.000 0.264 0.000 1.358 484 I HN 0.527 nan 8.210 nan 0.000 0.467 485 D N 7.399 127.932 120.400 0.222 0.000 2.456 485 D HA 0.207 4.846 4.640 -0.001 0.000 0.219 485 D C 1.016 177.388 176.300 0.119 0.000 1.126 485 D CA -0.207 53.877 54.000 0.140 0.000 0.890 485 D CB 1.207 42.061 40.800 0.089 0.000 1.025 485 D HN 0.481 nan 8.370 nan 0.000 0.511 486 L N 3.028 124.340 121.223 0.148 0.000 2.191 486 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 486 L C 2.334 179.204 176.870 0.000 0.000 1.103 486 L CA 0.800 55.722 54.840 0.137 0.000 0.769 486 L CB -0.050 42.124 42.059 0.192 0.000 0.908 486 L HN 0.248 nan 8.230 nan 0.000 0.438 487 R N 0.237 120.740 120.500 0.004 0.000 2.115 487 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 487 R C 1.518 177.770 176.300 -0.080 0.000 1.111 487 R CA 1.015 57.102 56.100 -0.022 0.000 0.976 487 R CB -0.061 30.241 30.300 0.004 0.000 0.870 487 R HN 0.265 nan 8.270 nan 0.000 0.445 488 K N 0.205 120.542 120.400 -0.105 0.000 2.414 488 K HA 0.145 4.465 4.320 -0.001 0.000 0.204 488 K C -0.562 175.868 176.600 -0.284 0.000 1.026 488 K CA -0.124 56.077 56.287 -0.142 0.000 1.108 488 K CB 0.802 33.261 32.500 -0.068 0.000 0.855 488 K HN -0.044 nan 8.250 nan 0.000 0.517 489 K N 0.660 120.750 120.400 -0.518 0.000 3.490 489 K HA -0.238 4.082 4.320 -0.001 0.000 0.273 489 K C -0.677 175.556 176.600 -0.612 0.000 0.916 489 K CA 0.309 55.806 56.287 -1.317 0.000 0.718 489 K CB -1.741 29.789 32.500 -1.617 0.000 1.477 489 K HN 0.296 nan 8.250 nan 0.000 0.452 490 C N 0.934 120.187 119.300 -0.078 0.000 2.712 490 C HA 0.728 5.187 4.460 -0.001 0.000 0.308 490 C C -1.236 173.973 174.990 0.365 0.000 1.201 490 C CA -0.995 58.145 59.018 0.203 0.000 1.554 490 C CB 0.977 28.776 27.740 0.098 0.000 2.117 490 C HN 0.416 nan 8.230 nan 0.000 0.480 491 L N 4.932 126.386 121.223 0.386 0.000 2.349 491 L HA 0.582 4.922 4.340 -0.001 0.000 0.278 491 L C -0.251 176.798 176.870 0.298 0.000 0.996 491 L CA 0.124 55.163 54.840 0.333 0.000 0.825 491 L CB 1.543 43.786 42.059 0.307 0.000 1.243 491 L HN 0.609 nan 8.230 nan 0.000 0.412 492 K N 2.618 123.159 120.400 0.235 0.000 2.270 492 K HA 0.468 4.788 4.320 -0.001 0.000 0.255 492 K C -1.562 175.154 176.600 0.193 0.000 0.936 492 K CA -0.881 55.527 56.287 0.201 0.000 0.809 492 K CB 2.375 34.955 32.500 0.134 0.000 1.131 492 K HN 0.325 nan 8.250 nan 0.000 0.427 493 Y N 3.033 123.346 120.300 0.021 0.000 2.331 493 Y HA 0.363 4.912 4.550 -0.000 0.000 0.338 493 Y C -1.515 174.344 175.900 -0.068 0.000 0.976 493 Y CA -1.151 56.939 58.100 -0.017 0.000 1.137 493 Y CB 0.708 39.154 38.460 -0.025 0.000 1.172 493 Y HN 0.395 nan 8.280 nan 0.000 0.478 494 L N 6.756 127.634 121.223 -0.576 0.000 2.294 494 L HA 0.382 4.721 4.340 -0.001 0.000 0.283 494 L C -0.918 175.640 176.870 -0.520 0.000 1.015 494 L CA -0.379 54.143 54.840 -0.530 0.000 0.831 494 L CB 1.386 43.155 42.059 -0.484 0.000 1.217 494 L HN 0.580 nan 8.230 nan 0.000 0.420 495 D N 0.463 120.634 120.400 -0.381 0.000 2.593 495 D HA 0.220 4.860 4.640 -0.001 0.000 0.251 495 D C 0.813 177.169 176.300 0.094 0.000 1.140 495 D CA -0.281 53.650 54.000 -0.115 0.000 0.855 495 D CB 1.865 42.605 40.800 -0.100 0.000 1.267 495 D HN 0.436 nan 8.370 nan 0.000 0.532 496 S N 2.877 118.686 115.700 0.183 0.000 2.555 496 S HA -0.050 4.419 4.470 -0.001 0.000 0.230 496 S C 1.226 175.763 174.600 -0.106 0.000 0.978 496 S CA 0.220 58.400 58.200 -0.033 0.000 0.934 496 S CB -0.058 62.802 63.200 -0.567 0.000 0.766 496 S HN 0.483 nan 8.310 nan 0.000 0.533 497 M N 1.390 120.989 119.600 -0.001 0.000 2.655 497 M HA 0.337 4.816 4.480 -0.001 0.000 0.311 497 M C 1.089 177.359 176.300 -0.051 0.000 1.229 497 M CA -0.061 55.193 55.300 -0.077 0.000 0.972 497 M CB -0.566 31.901 32.600 -0.222 0.000 1.366 497 M HN 0.502 nan 8.290 nan 0.000 0.500 498 G N 1.961 110.748 108.800 -0.021 0.000 2.371 498 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.299 498 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.299 498 G C -0.064 174.837 174.900 0.002 0.000 1.014 498 G CA 0.234 45.327 45.100 -0.013 0.000 1.097 498 G HN 0.465 nan 8.290 nan 0.000 0.512 499 Q N -0.773 119.056 119.800 0.047 0.000 2.359 499 Q HA 0.600 4.939 4.340 -0.001 0.000 0.275 499 Q C 0.301 176.387 176.000 0.144 0.000 1.082 499 Q CA -0.539 55.306 55.803 0.071 0.000 0.849 499 Q CB 1.628 30.423 28.738 0.094 0.000 1.377 499 Q HN 0.489 nan 8.270 nan 0.000 0.452 500 K N -0.409 119.979 120.400 -0.020 0.000 2.118 500 K HA 0.665 4.984 4.320 -0.001 0.000 0.254 500 K C 0.138 176.473 176.600 -0.441 0.000 0.961 500 K CA -0.518 55.663 56.287 -0.177 0.000 0.876 500 K CB 1.361 33.569 32.500 -0.487 0.000 1.077 500 K HN 0.732 nan 8.250 nan 0.000 0.440 501 G N 1.705 110.068 108.800 -0.728 0.000 4.975 501 G HA2 0.063 4.023 3.960 -0.001 0.000 0.312 501 G HA3 0.063 4.023 3.960 -0.001 0.000 0.312 501 G C 0.140 174.765 174.900 -0.459 0.000 1.425 501 G CA -0.293 44.164 45.100 -1.072 0.000 1.076 501 G HN 0.588 nan 8.290 nan 0.000 0.586 502 H N 0.934 119.876 119.070 -0.213 0.000 2.270 502 H HA -0.010 4.546 4.556 -0.001 0.000 0.299 502 H C 2.432 177.627 175.328 -0.222 0.000 1.077 502 H CA 1.026 56.997 56.048 -0.127 0.000 1.294 502 H CB 0.198 29.962 29.762 0.004 0.000 1.371 502 H HN 0.219 nan 8.280 nan 0.000 0.491 503 R N 0.652 121.129 120.500 -0.037 0.000 2.092 503 R HA -0.034 4.305 4.340 -0.001 0.000 0.231 503 R C 2.671 178.917 176.300 -0.090 0.000 1.119 503 R CA 0.449 56.511 56.100 -0.064 0.000 0.970 503 R CB -0.720 29.555 30.300 -0.041 0.000 0.864 503 R HN 0.364 nan 8.270 nan 0.000 0.440 504 I N -0.143 120.331 120.570 -0.159 0.000 2.163 504 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 504 I C 2.356 178.401 176.117 -0.120 0.000 1.085 504 I CA 1.253 62.461 61.300 -0.154 0.000 1.347 504 I CB -0.317 37.444 38.000 -0.398 0.000 1.044 504 I HN 0.132 nan 8.210 nan 0.000 0.408 505 C N 0.548 119.734 119.300 -0.189 0.000 2.446 505 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 505 C C 2.636 177.529 174.990 -0.161 0.000 1.275 505 C CA 0.673 59.589 59.018 -0.170 0.000 1.727 505 C CB -1.038 26.523 27.740 -0.298 0.000 2.010 505 C HN 0.494 nan 8.230 nan 0.000 0.486 506 E N 0.749 120.837 120.200 -0.186 0.000 2.051 506 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 506 E C 1.955 178.517 176.600 -0.064 0.000 0.991 506 E CA 1.221 57.546 56.400 -0.124 0.000 0.799 506 E CB -0.199 29.442 29.700 -0.098 0.000 0.748 506 E HN 0.643 nan 8.360 nan 0.000 0.449 507 I N 0.964 121.514 120.570 -0.032 0.000 2.226 507 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 507 I C 2.314 178.454 176.117 0.039 0.000 1.100 507 I CA 1.035 62.334 61.300 -0.001 0.000 1.374 507 I CB -0.150 37.863 38.000 0.023 0.000 1.057 507 I HN 0.118 nan 8.210 nan 0.000 0.413 508 L N -0.153 121.106 121.223 0.060 0.000 2.217 508 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 508 L C 2.435 179.346 176.870 0.068 0.000 1.107 508 L CA 0.829 55.731 54.840 0.103 0.000 0.783 508 L CB -0.251 41.859 42.059 0.085 0.000 0.919 508 L HN 0.270 nan 8.230 nan 0.000 0.442 509 L N -0.503 120.697 121.223 -0.038 0.000 2.093 509 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 509 L C 2.670 179.461 176.870 -0.133 0.000 1.085 509 L CA 0.918 55.668 54.840 -0.149 0.000 0.755 509 L CB -0.130 41.833 42.059 -0.160 0.000 0.904 509 L HN 0.297 nan 8.230 nan 0.000 0.435 510 Q N -0.687 119.071 119.800 -0.071 0.000 2.119 510 Q HA -0.277 4.062 4.340 -0.001 0.000 0.201 510 Q C 1.965 177.915 176.000 -0.083 0.000 0.972 510 Q CA 1.813 57.568 55.803 -0.079 0.000 0.847 510 Q CB -0.561 28.147 28.738 -0.051 0.000 0.903 510 Q HN 0.544 nan 8.270 nan 0.000 0.433 511 Y N 0.127 120.373 120.300 -0.090 0.000 2.145 511 Y HA -0.176 4.373 4.550 -0.001 0.000 0.286 511 Y C 1.636 177.502 175.900 -0.057 0.000 1.145 511 Y CA 1.796 59.869 58.100 -0.045 0.000 1.148 511 Y CB -0.274 38.200 38.460 0.023 0.000 0.981 511 Y HN 0.157 nan 8.280 nan 0.000 0.507 512 L N 0.139 121.249 121.223 -0.189 0.000 2.083 512 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 512 L C 2.572 179.354 176.870 -0.148 0.000 1.083 512 L CA 1.728 56.466 54.840 -0.170 0.000 0.752 512 L CB -0.657 41.329 42.059 -0.121 0.000 0.899 512 L HN 0.302 nan 8.230 nan 0.000 0.433 513 Q N 0.482 120.148 119.800 -0.223 0.000 2.050 513 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 513 Q C 1.737 177.560 176.000 -0.296 0.000 0.980 513 Q CA 1.953 57.626 55.803 -0.216 0.000 0.840 513 Q CB -0.222 28.403 28.738 -0.189 0.000 0.898 513 Q HN 0.394 nan 8.270 nan 0.000 0.424 514 D N -0.186 119.941 120.400 -0.455 0.000 2.117 514 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 514 D C 1.728 177.517 176.300 -0.852 0.000 0.987 514 D CA 1.477 55.037 54.000 -0.733 0.000 0.829 514 D CB -0.178 39.962 40.800 -1.099 0.000 0.961 514 D HN 0.404 nan 8.370 nan 0.000 0.460 515 E N 0.852 120.575 120.200 -0.795 0.000 2.118 515 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 515 E C 1.987 178.579 176.600 -0.015 0.000 0.992 515 E CA 1.216 57.421 56.400 -0.324 0.000 0.804 515 E CB -0.261 29.246 29.700 -0.322 0.000 0.741 515 E HN -0.003 nan 8.360 nan 0.000 0.458 516 S N -0.377 115.307 115.700 -0.028 0.000 2.345 516 S HA -0.162 4.307 4.470 -0.001 0.000 0.220 516 S C 1.942 176.440 174.600 -0.171 0.000 1.031 516 S CA 1.607 59.694 58.200 -0.188 0.000 0.996 516 S CB -0.382 62.567 63.200 -0.418 0.000 0.882 516 S HN 0.353 nan 8.310 nan 0.000 0.445 517 K N -0.248 120.046 120.400 -0.177 0.000 2.152 517 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 517 K C 1.788 178.341 176.600 -0.079 0.000 1.048 517 K CA 1.809 58.016 56.287 -0.132 0.000 0.933 517 K CB -0.358 32.055 32.500 -0.144 0.000 0.721 517 K HN 0.383 nan 8.250 nan 0.000 0.447 518 T N 0.351 114.863 114.554 -0.070 0.000 2.894 518 T HA 0.013 4.363 4.350 -0.001 0.000 0.258 518 T C 1.551 176.291 174.700 0.068 0.000 1.043 518 T CA 0.981 63.103 62.100 0.036 0.000 1.141 518 T CB 0.039 69.001 68.868 0.157 0.000 0.873 518 T HN 0.121 nan 8.240 nan 0.000 0.449 519 K N 0.901 121.347 120.400 0.077 0.000 2.166 519 K HA 0.245 4.564 4.320 -0.001 0.000 0.201 519 K C 2.140 178.770 176.600 0.049 0.000 1.052 519 K CA 0.733 57.077 56.287 0.096 0.000 0.969 519 K CB 0.118 32.715 32.500 0.161 0.000 0.761 519 K HN 0.149 nan 8.250 nan 0.000 0.459 520 R N -0.302 120.195 120.500 -0.005 0.000 2.365 520 R HA 0.164 4.503 4.340 -0.001 0.000 0.223 520 R C -0.191 176.078 176.300 -0.051 0.000 0.899 520 R CA 0.070 56.146 56.100 -0.040 0.000 1.059 520 R CB 0.098 30.327 30.300 -0.119 0.000 1.086 520 R HN 0.117 nan 8.270 nan 0.000 0.522 521 N N 1.421 120.092 118.700 -0.048 0.000 2.746 521 N HA -0.169 4.570 4.740 -0.001 0.000 0.250 521 N C -1.639 173.834 175.510 -0.063 0.000 1.055 521 N CA 0.890 53.914 53.050 -0.044 0.000 0.699 521 N CB -0.809 37.664 38.487 -0.022 0.000 0.919 521 N HN 0.399 nan 8.380 nan 0.000 0.548 522 S N -1.372 114.270 115.700 -0.096 0.000 2.565 522 S HA 0.560 5.030 4.470 -0.001 0.000 0.269 522 S C -1.399 173.123 174.600 -0.130 0.000 1.153 522 S CA -1.190 56.948 58.200 -0.104 0.000 0.835 522 S CB 1.902 65.032 63.200 -0.116 0.000 1.122 522 S HN 0.077 nan 8.310 nan 0.000 0.462 523 D N 1.152 121.491 120.400 -0.101 0.000 2.229 523 D HA 0.428 5.068 4.640 -0.001 0.000 0.249 523 D C -0.020 176.226 176.300 -0.090 0.000 1.027 523 D CA -0.370 53.571 54.000 -0.099 0.000 0.923 523 D CB 1.228 41.990 40.800 -0.063 0.000 1.174 523 D HN 0.473 nan 8.370 nan 0.000 0.443 524 L N 1.583 122.754 121.223 -0.087 0.000 2.436 524 L HA 0.109 4.448 4.340 -0.001 0.000 0.265 524 L C 0.757 177.661 176.870 0.057 0.000 1.168 524 L CA -0.385 54.449 54.840 -0.010 0.000 0.815 524 L CB 0.354 42.376 42.059 -0.062 0.000 1.109 524 L HN 0.221 nan 8.230 nan 0.000 0.462 525 N N 2.091 120.893 118.700 0.171 0.000 2.767 525 N HA 0.187 4.927 4.740 -0.001 0.000 0.238 525 N C 0.858 176.536 175.510 0.280 0.000 1.083 525 N CA -0.118 53.027 53.050 0.159 0.000 0.964 525 N CB 0.457 39.018 38.487 0.124 0.000 1.252 525 N HN 0.541 nan 8.380 nan 0.000 0.512 526 L N 1.550 122.881 121.223 0.180 0.000 2.129 526 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 526 L C 1.436 178.450 176.870 0.239 0.000 1.087 526 L CA 0.749 55.707 54.840 0.197 0.000 0.757 526 L CB -0.283 41.816 42.059 0.067 0.000 0.896 526 L HN 0.468 nan 8.230 nan 0.000 0.434 527 L N -0.013 121.306 121.223 0.160 0.000 2.265 527 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 527 L C 2.350 179.292 176.870 0.120 0.000 1.117 527 L CA 1.612 56.523 54.840 0.118 0.000 0.782 527 L CB -0.595 41.507 42.059 0.072 0.000 0.914 527 L HN 0.417 nan 8.230 nan 0.000 0.441 528 E N -2.964 117.321 120.200 0.141 0.000 2.474 528 E HA -0.044 4.306 4.350 -0.001 0.000 0.195 528 E C -0.105 176.477 176.600 -0.030 0.000 1.039 528 E CA -0.278 56.141 56.400 0.031 0.000 0.881 528 E CB -0.030 29.649 29.700 -0.036 0.000 0.970 528 E HN 0.276 nan 8.360 nan 0.000 0.486 529 W N 1.684 123.016 121.300 0.053 0.000 2.449 529 W HA 0.357 5.017 4.660 -0.001 0.000 0.331 529 W C 0.157 176.725 176.519 0.082 0.000 1.119 529 W CA -0.099 57.291 57.345 0.074 0.000 1.240 529 W CB 1.737 31.249 29.460 0.086 0.000 1.251 529 W HN -0.274 nan 8.180 nan 0.000 0.576 530 T N 1.987 116.750 114.554 0.348 0.000 2.901 530 T HA 0.400 4.749 4.350 -0.001 0.000 0.293 530 T C -0.990 173.922 174.700 0.354 0.000 1.084 530 T CA -0.729 61.522 62.100 0.251 0.000 1.008 530 T CB 1.831 70.766 68.868 0.111 0.000 1.170 530 T HN 0.496 nan 8.240 nan 0.000 0.509 531 H N 0.469 119.658 119.070 0.198 0.000 3.012 531 H HA 0.648 5.203 4.556 -0.001 0.000 0.367 531 H C -2.082 173.397 175.328 0.251 0.000 1.211 531 H CA -0.617 55.560 56.048 0.216 0.000 1.139 531 H CB 2.049 31.922 29.762 0.186 0.000 1.838 531 H HN 0.795 nan 8.280 nan 0.000 0.550 532 H N 1.251 120.396 119.070 0.125 0.000 3.086 532 H HA 0.404 4.960 4.556 -0.001 0.000 0.353 532 H C -1.598 173.843 175.328 0.188 0.000 1.134 532 H CA -0.220 55.861 56.048 0.054 0.000 1.248 532 H CB 2.120 31.894 29.762 0.019 0.000 1.878 532 H HN 0.615 nan 8.280 nan 0.000 0.527 533 S N 5.518 121.011 115.700 -0.346 0.000 2.457 533 S HA 0.302 4.772 4.470 -0.001 0.000 0.289 533 S C 0.018 174.249 174.600 -0.615 0.000 1.163 533 S CA -0.881 57.182 58.200 -0.229 0.000 1.078 533 S CB 0.373 63.552 63.200 -0.035 0.000 0.987 533 S HN 0.504 nan 8.310 nan 0.000 0.482 534 M N 3.652 123.031 119.600 -0.369 0.000 2.238 534 M HA 0.152 4.632 4.480 -0.001 0.000 0.350 534 M C 0.541 176.713 176.300 -0.213 0.000 1.321 534 M CA 0.484 55.608 55.300 -0.292 0.000 1.097 534 M CB -0.321 32.135 32.600 -0.241 0.000 1.713 534 M HN 0.481 nan 8.290 nan 0.000 0.455 535 K N 3.992 124.276 120.400 -0.195 0.000 2.126 535 K HA 0.222 4.542 4.320 -0.001 0.000 0.257 535 K C -1.632 174.857 176.600 -0.184 0.000 1.007 535 K CA -1.559 54.636 56.287 -0.154 0.000 0.928 535 K CB 0.132 32.556 32.500 -0.127 0.000 1.013 535 K HN 0.277 nan 8.250 nan 0.000 0.473 536 P HA -0.188 nan 4.420 nan 0.000 0.220 536 P C 0.593 177.899 177.300 0.009 0.000 1.144 536 P CA 1.333 64.428 63.100 -0.009 0.000 0.800 536 P CB 0.011 31.738 31.700 0.046 0.000 0.772 537 H N -2.230 116.841 119.070 0.002 0.000 2.575 537 H HA 0.263 4.819 4.556 -0.001 0.000 0.267 537 H C 1.112 176.437 175.328 -0.004 0.000 0.966 537 H CA 0.271 56.321 56.048 0.003 0.000 1.165 537 H CB -0.139 29.628 29.762 0.008 0.000 1.433 537 H HN 0.183 nan 8.280 nan 0.000 0.544 538 E N 1.359 121.272 120.200 -0.478 0.000 2.318 538 E HA 0.170 4.519 4.350 -0.001 0.000 0.193 538 E C 0.706 177.193 176.600 -0.189 0.000 0.998 538 E CA 0.519 56.731 56.400 -0.313 0.000 0.859 538 E CB 0.590 30.105 29.700 -0.308 0.000 0.812 538 E HN 0.597 nan 8.360 nan 0.000 0.492 539 I N -2.452 118.014 120.570 -0.173 0.000 2.894 539 I HA 0.436 4.606 4.170 -0.001 0.000 0.302 539 I C -2.870 173.228 176.117 -0.031 0.000 1.188 539 I CA -3.104 58.097 61.300 -0.165 0.000 1.014 539 I CB 2.314 40.118 38.000 -0.327 0.000 1.242 539 I HN -0.325 nan 8.210 nan 0.000 0.430 540 P HA 0.068 nan 4.420 nan 0.000 0.265 540 P C -1.230 176.265 177.300 0.325 0.000 1.193 540 P CA 0.170 63.368 63.100 0.165 0.000 0.765 540 P CB 0.757 32.516 31.700 0.099 0.000 0.823 541 Q N 1.281 121.194 119.800 0.188 0.000 2.215 541 Q HA 0.262 4.601 4.340 -0.001 0.000 0.256 541 Q C 0.111 176.004 176.000 -0.178 0.000 0.972 541 Q CA -0.710 55.086 55.803 -0.012 0.000 0.889 541 Q CB 1.254 29.989 28.738 -0.006 0.000 1.281 541 Q HN 0.496 nan 8.270 nan 0.000 0.456 542 Q N 1.511 120.969 119.800 -0.570 0.000 2.304 542 Q HA 0.183 4.523 4.340 -0.001 0.000 0.260 542 Q C -0.081 175.863 176.000 -0.093 0.000 0.965 542 Q CA 0.081 55.550 55.803 -0.557 0.000 0.898 542 Q CB 0.432 28.814 28.738 -0.593 0.000 1.196 542 Q HN 0.594 nan 8.270 nan 0.000 0.402 543 L N 3.258 124.523 121.223 0.070 0.000 2.808 543 L HA 0.243 4.582 4.340 -0.001 0.000 0.246 543 L C -0.330 176.604 176.870 0.107 0.000 1.153 543 L CA -0.276 54.617 54.840 0.090 0.000 0.956 543 L CB -0.227 41.906 42.059 0.124 0.000 1.270 543 L HN 0.613 nan 8.230 nan 0.000 0.528 544 N N -1.470 117.308 118.700 0.130 0.000 3.102 544 N HA 0.345 5.084 4.740 -0.001 0.000 0.299 544 N C 0.298 175.904 175.510 0.159 0.000 1.482 544 N CA -0.372 52.768 53.050 0.151 0.000 0.785 544 N CB 0.732 39.350 38.487 0.217 0.000 1.680 544 N HN -0.149 nan 8.380 nan 0.000 0.594 545 G N -1.940 106.977 108.800 0.195 0.000 3.820 545 G HA2 0.296 4.256 3.960 -0.001 0.000 0.293 545 G HA3 0.296 4.256 3.960 -0.001 0.000 0.293 545 G C 0.010 175.183 174.900 0.455 0.000 1.152 545 G CA 0.227 45.481 45.100 0.256 0.000 0.921 545 G HN 0.759 nan 8.290 nan 0.000 0.544 546 S N -2.130 113.829 115.700 0.431 0.000 2.733 546 S HA 0.100 4.569 4.470 -0.001 0.000 0.270 546 S C 0.476 175.345 174.600 0.449 0.000 1.062 546 S CA -0.178 58.388 58.200 0.610 0.000 1.256 546 S CB 0.457 63.962 63.200 0.507 0.000 1.187 546 S HN 0.003 nan 8.310 nan 0.000 0.666 547 D N 2.215 122.813 120.400 0.331 0.000 2.340 547 D HA 0.175 4.815 4.640 -0.001 0.000 0.217 547 D C 1.992 178.465 176.300 0.289 0.000 1.081 547 D CA 0.476 54.657 54.000 0.302 0.000 0.842 547 D CB 0.084 41.123 40.800 0.399 0.000 0.934 547 D HN 0.633 nan 8.370 nan 0.000 0.511 548 C N -0.609 118.801 119.300 0.184 0.000 2.403 548 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 548 C C 2.685 177.695 174.990 0.033 0.000 1.248 548 C CA 0.934 60.011 59.018 0.099 0.000 1.762 548 C CB -1.285 26.498 27.740 0.072 0.000 2.014 548 C HN 0.295 nan 8.230 nan 0.000 0.486 549 G N 0.332 109.099 108.800 -0.056 0.000 2.408 549 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.217 549 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.217 549 G C 1.599 176.335 174.900 -0.273 0.000 1.150 549 G CA 1.115 46.014 45.100 -0.335 0.000 0.776 549 G HN 0.441 nan 8.290 nan 0.000 0.542 550 M N -0.150 119.349 119.600 -0.168 0.000 2.132 550 M HA 0.134 4.613 4.480 -0.001 0.000 0.263 550 M C 2.341 178.432 176.300 -0.347 0.000 1.065 550 M CA 0.806 55.946 55.300 -0.268 0.000 1.122 550 M CB -1.162 31.317 32.600 -0.201 0.000 1.365 550 M HN 0.232 nan 8.290 nan 0.000 0.411 551 F N 0.762 120.508 119.950 -0.340 0.000 2.134 551 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 551 F C 2.575 177.968 175.800 -0.678 0.000 1.097 551 F CA 1.692 59.361 58.000 -0.551 0.000 1.264 551 F CB -1.109 37.573 39.000 -0.530 0.000 1.001 551 F HN 0.172 nan 8.300 nan 0.000 0.479 552 T N -1.086 113.349 114.554 -0.199 0.000 2.720 552 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 552 T C 2.167 176.836 174.700 -0.052 0.000 1.037 552 T CA 1.633 63.693 62.100 -0.068 0.000 1.144 552 T CB -0.871 67.980 68.868 -0.029 0.000 0.864 552 T HN 0.341 nan 8.240 nan 0.000 0.444 553 C N 1.223 120.420 119.300 -0.172 0.000 2.446 553 C HA 0.026 4.485 4.460 -0.001 0.000 0.277 553 C C 2.789 177.746 174.990 -0.056 0.000 1.275 553 C CA 0.301 59.252 59.018 -0.112 0.000 1.727 553 C CB -0.602 26.874 27.740 -0.441 0.000 2.010 553 C HN 0.452 nan 8.230 nan 0.000 0.486 554 K N 0.078 120.296 120.400 -0.303 0.000 2.103 554 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 554 K C 1.737 178.464 176.600 0.211 0.000 1.052 554 K CA 1.359 57.439 56.287 -0.345 0.000 0.945 554 K CB -0.652 31.113 32.500 -1.225 0.000 0.722 554 K HN 0.684 nan 8.250 nan 0.000 0.443 555 Y N 1.044 121.470 120.300 0.209 0.000 2.097 555 Y HA -0.309 4.241 4.550 -0.001 0.000 0.282 555 Y C 2.538 178.549 175.900 0.186 0.000 1.152 555 Y CA 0.628 58.872 58.100 0.240 0.000 1.136 555 Y CB -0.240 38.315 38.460 0.158 0.000 0.975 555 Y HN 0.102 nan 8.280 nan 0.000 0.498 556 A N 0.368 123.372 122.820 0.308 0.000 1.873 556 A HA -0.324 3.996 4.320 -0.001 0.000 0.218 556 A C 1.783 179.453 177.584 0.144 0.000 1.193 556 A CA 2.255 54.402 52.037 0.184 0.000 0.629 556 A CB -1.045 18.036 19.000 0.134 0.000 0.826 556 A HN 0.549 nan 8.150 nan 0.000 0.447 557 D N -1.728 118.779 120.400 0.179 0.000 2.106 557 D HA -0.214 4.425 4.640 -0.001 0.000 0.191 557 D C 1.683 178.015 176.300 0.054 0.000 0.997 557 D CA 1.850 55.905 54.000 0.091 0.000 0.834 557 D CB -0.344 40.544 40.800 0.146 0.000 0.956 557 D HN 0.506 nan 8.370 nan 0.000 0.448 558 Y N 0.305 120.635 120.300 0.049 0.000 2.163 558 Y HA 0.030 4.580 4.550 -0.001 0.000 0.288 558 Y C 2.515 178.410 175.900 -0.009 0.000 1.136 558 Y CA 0.750 58.876 58.100 0.044 0.000 1.147 558 Y CB -0.421 38.137 38.460 0.163 0.000 0.987 558 Y HN 0.073 nan 8.280 nan 0.000 0.509 559 I N -0.395 120.285 120.570 0.184 0.000 2.394 559 I HA -0.294 3.876 4.170 -0.001 0.000 0.251 559 I C 2.335 178.456 176.117 0.007 0.000 1.136 559 I CA 1.593 62.943 61.300 0.084 0.000 1.425 559 I CB -0.374 37.679 38.000 0.089 0.000 1.079 559 I HN 0.270 nan 8.210 nan 0.000 0.425 560 S N 1.373 117.058 115.700 -0.026 0.000 2.469 560 S HA -0.173 4.297 4.470 -0.001 0.000 0.238 560 S C 1.532 176.012 174.600 -0.200 0.000 0.998 560 S CA 0.593 58.742 58.200 -0.085 0.000 0.957 560 S CB -0.328 62.811 63.200 -0.102 0.000 0.764 560 S HN 0.603 nan 8.310 nan 0.000 0.514 561 R N 0.037 120.352 120.500 -0.309 0.000 2.662 561 R HA 0.299 4.639 4.340 -0.001 0.000 0.396 561 R C -0.793 175.356 176.300 -0.251 0.000 1.096 561 R CA 0.015 55.773 56.100 -0.569 0.000 1.081 561 R CB -0.545 28.942 30.300 -1.354 0.000 1.382 561 R HN 0.030 nan 8.270 nan 0.000 0.580 562 D N 1.424 121.768 120.400 -0.094 0.000 2.955 562 D HA -0.201 4.439 4.640 -0.001 0.000 0.226 562 D C -0.452 175.852 176.300 0.007 0.000 1.178 562 D CA 1.345 55.338 54.000 -0.012 0.000 0.808 562 D CB -0.311 40.500 40.800 0.018 0.000 1.099 562 D HN 0.491 nan 8.370 nan 0.000 0.421 563 K N 1.059 121.452 120.400 -0.012 0.000 2.258 563 K HA 0.299 4.618 4.320 -0.001 0.000 0.284 563 K C -2.545 174.155 176.600 0.166 0.000 1.051 563 K CA -1.474 54.837 56.287 0.040 0.000 0.923 563 K CB 1.018 33.470 32.500 -0.080 0.000 1.046 563 K HN -0.251 nan 8.250 nan 0.000 0.474 564 P HA -0.064 nan 4.420 nan 0.000 0.264 564 P C -0.636 176.774 177.300 0.183 0.000 1.183 564 P CA 0.379 63.553 63.100 0.124 0.000 0.763 564 P CB 0.312 32.063 31.700 0.084 0.000 0.807 565 I N 3.040 123.623 120.570 0.022 0.000 2.357 565 I HA 0.004 4.174 4.170 -0.001 0.000 0.300 565 I C 1.282 177.191 176.117 -0.346 0.000 1.159 565 I CA 0.435 61.588 61.300 -0.245 0.000 1.339 565 I CB -0.434 37.379 38.000 -0.312 0.000 1.458 565 I HN 0.412 nan 8.210 nan 0.000 0.577 566 T N 1.445 115.850 114.554 -0.248 0.000 3.092 566 T HA 0.185 4.535 4.350 -0.001 0.000 0.258 566 T C 0.369 175.016 174.700 -0.090 0.000 1.031 566 T CA -0.504 61.525 62.100 -0.119 0.000 0.925 566 T CB -0.314 68.591 68.868 0.062 0.000 1.036 566 T HN 0.300 nan 8.240 nan 0.000 0.544 567 F N 2.235 122.119 119.950 -0.110 0.000 2.368 567 F HA 0.781 5.308 4.527 -0.001 0.000 0.308 567 F C 0.285 176.088 175.800 0.004 0.000 1.198 567 F CA -0.844 57.145 58.000 -0.020 0.000 1.130 567 F CB 0.033 39.069 39.000 0.060 0.000 1.300 567 F HN 0.152 nan 8.300 nan 0.000 0.537 568 T N -3.014 111.745 114.554 0.343 0.000 2.812 568 T HA 0.255 4.604 4.350 -0.001 0.000 0.294 568 T C 0.415 175.280 174.700 0.274 0.000 1.159 568 T CA -0.425 61.833 62.100 0.263 0.000 1.008 568 T CB 1.432 70.401 68.868 0.169 0.000 1.289 568 T HN 0.765 nan 8.240 nan 0.000 0.514 569 Q N 0.132 120.125 119.800 0.321 0.000 2.217 569 Q HA -0.244 4.095 4.340 -0.001 0.000 0.209 569 Q C 1.787 177.868 176.000 0.135 0.000 0.988 569 Q CA 2.549 58.533 55.803 0.302 0.000 0.878 569 Q CB -0.942 28.016 28.738 0.367 0.000 0.909 569 Q HN 0.908 nan 8.270 nan 0.000 0.424 570 H N -0.732 118.362 119.070 0.039 0.000 2.457 570 H HA -0.066 4.490 4.556 -0.001 0.000 0.297 570 H C 1.258 176.500 175.328 -0.144 0.000 1.092 570 H CA 1.824 57.854 56.048 -0.030 0.000 1.309 570 H CB 0.190 29.941 29.762 -0.018 0.000 1.382 570 H HN 0.327 nan 8.280 nan 0.000 0.535 571 Q N -1.036 118.584 119.800 -0.299 0.000 2.432 571 Q HA 0.019 4.359 4.340 -0.001 0.000 0.205 571 Q C 1.871 177.385 176.000 -0.810 0.000 0.945 571 Q CA 0.290 55.688 55.803 -0.676 0.000 0.924 571 Q CB 0.112 28.267 28.738 -0.971 0.000 1.016 571 Q HN 0.427 nan 8.270 nan 0.000 0.503 572 M N 0.394 119.727 119.600 -0.445 0.000 2.082 572 M HA -0.129 4.350 4.480 -0.001 0.000 0.258 572 M C -0.794 175.364 176.300 -0.237 0.000 1.069 572 M CA 1.840 56.984 55.300 -0.260 0.000 1.102 572 M CB -2.031 30.483 32.600 -0.143 0.000 1.336 572 M HN 0.028 nan 8.290 nan 0.000 0.404 573 P HA -0.146 nan 4.420 nan 0.000 0.215 573 P C 1.850 179.014 177.300 -0.227 0.000 1.153 573 P CA 0.976 63.925 63.100 -0.252 0.000 0.853 573 P CB -0.188 31.349 31.700 -0.272 0.000 0.788 574 L N -1.556 119.493 121.223 -0.291 0.000 2.056 574 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 574 L C 2.219 179.025 176.870 -0.106 0.000 1.078 574 L CA 1.586 56.291 54.840 -0.226 0.000 0.749 574 L CB -1.406 40.478 42.059 -0.292 0.000 0.901 574 L HN -0.094 nan 8.230 nan 0.000 0.433 575 F N -0.314 119.513 119.950 -0.205 0.000 2.126 575 F HA -0.295 4.232 4.527 -0.001 0.000 0.299 575 F C 2.606 178.276 175.800 -0.216 0.000 1.096 575 F CA 0.940 58.801 58.000 -0.231 0.000 1.255 575 F CB -0.179 38.613 39.000 -0.347 0.000 0.997 575 F HN 0.079 nan 8.300 nan 0.000 0.479 576 R N 0.324 120.812 120.500 -0.019 0.000 2.081 576 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 576 R C 2.216 178.478 176.300 -0.063 0.000 1.131 576 R CA 1.054 57.102 56.100 -0.087 0.000 0.960 576 R CB -0.193 30.032 30.300 -0.125 0.000 0.856 576 R HN 0.090 nan 8.270 nan 0.000 0.436 577 K N 0.984 121.352 120.400 -0.053 0.000 2.002 577 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 577 K C 1.931 178.557 176.600 0.043 0.000 1.048 577 K CA 1.326 57.599 56.287 -0.023 0.000 0.930 577 K CB -0.248 32.226 32.500 -0.045 0.000 0.714 577 K HN 0.162 nan 8.250 nan 0.000 0.438 578 K N 0.543 120.974 120.400 0.051 0.000 2.032 578 K HA -0.100 4.220 4.320 -0.001 0.000 0.209 578 K C 2.257 178.959 176.600 0.170 0.000 1.048 578 K CA 1.502 57.854 56.287 0.108 0.000 0.927 578 K CB -0.151 32.415 32.500 0.111 0.000 0.712 578 K HN 0.087 nan 8.250 nan 0.000 0.441 579 M N 0.702 120.344 119.600 0.069 0.000 2.213 579 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 579 M C 1.871 178.218 176.300 0.079 0.000 1.062 579 M CA 1.222 56.549 55.300 0.045 0.000 1.105 579 M CB 0.108 32.614 32.600 -0.156 0.000 1.385 579 M HN -0.037 nan 8.290 nan 0.000 0.417 580 V N -0.823 119.124 119.914 0.055 0.000 2.295 580 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 580 V C 1.812 177.956 176.094 0.084 0.000 1.049 580 V CA 2.236 64.550 62.300 0.025 0.000 1.024 580 V CB -0.857 30.972 31.823 0.009 0.000 0.648 580 V HN 0.753 nan 8.190 nan 0.000 0.447 581 W N 1.137 122.447 121.300 0.017 0.000 2.354 581 W HA -0.169 4.490 4.660 -0.001 0.000 0.315 581 W C 2.521 179.128 176.519 0.145 0.000 1.206 581 W CA 2.024 59.426 57.345 0.095 0.000 1.290 581 W CB -0.177 29.355 29.460 0.120 0.000 1.152 581 W HN 0.267 nan 8.180 nan 0.000 0.489 582 E N 0.027 120.555 120.200 0.547 0.000 2.130 582 E HA -0.283 4.066 4.350 -0.001 0.000 0.196 582 E C 2.066 178.788 176.600 0.204 0.000 0.998 582 E CA 1.899 58.557 56.400 0.431 0.000 0.806 582 E CB -0.527 29.430 29.700 0.429 0.000 0.738 582 E HN 0.417 nan 8.360 nan 0.000 0.459 583 I N 0.627 121.277 120.570 0.133 0.000 2.406 583 I HA -0.213 3.956 4.170 -0.001 0.000 0.249 583 I C 2.264 178.301 176.117 -0.134 0.000 1.122 583 I CA 0.686 62.020 61.300 0.057 0.000 1.431 583 I CB -0.084 37.846 38.000 -0.117 0.000 1.087 583 I HN 0.103 nan 8.210 nan 0.000 0.424 584 L N -0.084 120.973 121.223 -0.275 0.000 2.093 584 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 584 L C 2.231 178.744 176.870 -0.595 0.000 1.085 584 L CA 1.194 55.750 54.840 -0.472 0.000 0.755 584 L CB -0.562 41.129 42.059 -0.613 0.000 0.904 584 L HN 0.382 nan 8.230 nan 0.000 0.435 585 H N -0.467 118.342 119.070 -0.436 0.000 2.586 585 H HA 0.126 4.682 4.556 -0.001 0.000 0.273 585 H C 0.382 175.601 175.328 -0.182 0.000 0.997 585 H CA 0.024 55.808 56.048 -0.440 0.000 1.177 585 H CB 0.451 29.647 29.762 -0.943 0.000 1.471 585 H HN 0.348 nan 8.280 nan 0.000 0.538 586 Q N 0.841 120.676 119.800 0.058 0.000 2.468 586 Q HA -0.181 4.158 4.340 -0.001 0.000 0.289 586 Q C -0.597 175.486 176.000 0.137 0.000 1.299 586 Q CA 0.492 56.398 55.803 0.171 0.000 0.838 586 Q CB -1.003 27.803 28.738 0.114 0.000 1.195 586 Q HN 0.493 nan 8.270 nan 0.000 0.456 587 Q N 0.185 120.084 119.800 0.164 0.000 2.289 587 Q HA 0.492 4.831 4.340 -0.001 0.000 0.270 587 Q C -0.689 175.498 176.000 0.312 0.000 1.038 587 Q CA -0.589 55.340 55.803 0.211 0.000 0.812 587 Q CB 2.002 30.881 28.738 0.235 0.000 1.300 587 Q HN 0.236 nan 8.270 nan 0.000 0.427 588 L N 2.822 124.174 121.223 0.217 0.000 2.357 588 L HA 0.497 4.837 4.340 -0.001 0.000 0.273 588 L C 0.263 177.243 176.870 0.183 0.000 1.080 588 L CA -0.520 54.443 54.840 0.204 0.000 0.803 588 L CB 0.626 42.737 42.059 0.087 0.000 1.174 588 L HN 0.376 nan 8.230 nan 0.000 0.443 589 L N 0.000 121.312 121.223 0.149 0.000 2.949 589 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 589 L CA 0.000 54.867 54.840 0.046 0.000 0.813 589 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502