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 2qlj_1_C DATA FIRST_RESID 357 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.355 174.700 -0.576 0.000 1.109 357 T CA 0.000 61.834 62.100 -0.443 0.000 1.349 357 T CB 0.000 68.710 68.868 -0.263 0.000 0.612 358 Y N 2.136 122.410 120.300 -0.042 0.000 2.481 358 Y HA 0.572 5.122 4.550 -0.000 0.000 0.247 358 Y C 0.879 176.729 175.900 -0.084 0.000 1.151 358 Y CA -0.691 57.371 58.100 -0.063 0.000 1.238 358 Y CB 0.504 38.942 38.460 -0.037 0.000 1.179 358 Y HN 0.361 nan 8.280 nan 0.000 0.524 359 Q N -0.711 119.105 119.800 0.028 0.000 2.377 359 Q HA 0.340 4.681 4.340 0.000 0.000 0.271 359 Q C -1.398 174.605 176.000 0.004 0.000 1.077 359 Q CA -1.166 54.656 55.803 0.031 0.000 0.820 359 Q CB 1.879 30.669 28.738 0.087 0.000 1.347 359 Q HN 0.141 nan 8.270 nan 0.000 0.444 360 Y N 1.432 121.781 120.300 0.082 0.000 2.511 360 Y HA -0.042 4.508 4.550 0.001 0.000 0.332 360 Y C 0.718 176.684 175.900 0.110 0.000 1.177 360 Y CA 0.126 58.281 58.100 0.090 0.000 1.422 360 Y CB 0.289 38.799 38.460 0.083 0.000 1.271 360 Y HN 0.566 nan 8.280 nan 0.000 0.550 361 N N 3.446 122.331 118.700 0.309 0.000 2.438 361 N HA -0.013 4.727 4.740 0.000 0.000 0.267 361 N C 0.044 175.783 175.510 0.382 0.000 1.222 361 N CA 0.177 53.391 53.050 0.273 0.000 0.930 361 N CB 0.429 39.059 38.487 0.238 0.000 1.083 361 N HN 0.515 nan 8.380 nan 0.000 0.476 362 M N 1.645 121.404 119.600 0.265 0.000 2.383 362 M HA 0.101 4.581 4.480 0.000 0.000 0.247 362 M C 0.265 176.729 176.300 0.274 0.000 1.117 362 M CA -0.017 55.439 55.300 0.260 0.000 0.995 362 M CB -1.436 31.243 32.600 0.132 0.000 1.480 362 M HN 0.507 nan 8.290 nan 0.000 0.485 363 N N 1.224 120.038 118.700 0.190 0.000 2.968 363 N HA 0.216 4.956 4.740 0.000 0.000 0.271 363 N C -1.534 173.908 175.510 -0.113 0.000 1.174 363 N CA 0.191 53.258 53.050 0.027 0.000 1.096 363 N CB -0.140 38.305 38.487 -0.069 0.000 1.403 363 N HN -0.112 nan 8.380 nan 0.000 0.522 364 F N -0.639 119.317 119.950 0.010 0.000 2.631 364 F HA 0.349 4.876 4.527 0.001 0.000 0.328 364 F C 1.678 177.483 175.800 0.007 0.000 1.067 364 F CA -1.018 56.992 58.000 0.016 0.000 0.969 364 F CB 1.177 40.192 39.000 0.025 0.000 1.332 364 F HN 0.186 nan 8.300 nan 0.000 0.490 365 E N 0.644 120.972 120.200 0.214 0.000 2.070 365 E HA -0.176 4.174 4.350 0.000 0.000 0.197 365 E C -0.341 176.318 176.600 0.100 0.000 1.004 365 E CA 1.446 57.916 56.400 0.118 0.000 0.805 365 E CB 0.201 29.964 29.700 0.104 0.000 0.744 365 E HN 0.552 nan 8.360 nan 0.000 0.451 366 K N -0.805 119.665 120.400 0.115 0.000 2.435 366 K HA 0.226 4.546 4.320 0.000 0.000 0.251 366 K C 0.423 177.024 176.600 0.002 0.000 0.954 366 K CA -0.627 55.690 56.287 0.051 0.000 0.820 366 K CB 1.679 34.209 32.500 0.050 0.000 1.292 366 K HN -0.088 nan 8.250 nan 0.000 0.436 367 L N 0.876 122.040 121.223 -0.099 0.000 2.046 367 L HA 0.099 4.440 4.340 0.000 0.000 0.208 367 L C 0.525 177.236 176.870 -0.266 0.000 1.077 367 L CA 2.615 57.299 54.840 -0.260 0.000 0.747 367 L CB -0.459 41.299 42.059 -0.502 0.000 0.896 367 L HN 1.115 nan 8.230 nan 0.000 0.432 368 G N -1.310 107.416 108.800 -0.124 0.000 2.359 368 G HA2 0.084 4.044 3.960 0.000 0.000 0.314 368 G HA3 0.084 4.044 3.960 0.000 0.000 0.314 368 G C -1.608 173.491 174.900 0.332 0.000 1.364 368 G CA -0.489 44.681 45.100 0.118 0.000 0.978 368 G HN 0.191 nan 8.290 nan 0.000 0.615 369 K N -0.895 119.753 120.400 0.413 0.000 2.218 369 K HA 0.612 4.932 4.320 0.000 0.000 0.276 369 K C -0.358 176.338 176.600 0.160 0.000 1.022 369 K CA -0.289 56.215 56.287 0.362 0.000 0.946 369 K CB 1.191 33.987 32.500 0.494 0.000 1.000 369 K HN 1.008 nan 8.250 nan 0.000 0.468 370 C N 7.199 126.518 119.300 0.031 0.000 2.386 370 C HA 0.529 4.989 4.460 0.000 0.000 0.318 370 C C -0.658 174.180 174.990 -0.253 0.000 1.128 370 C CA -0.889 57.918 59.018 -0.351 0.000 1.438 370 C CB -1.083 26.376 27.740 -0.468 0.000 1.987 370 C HN 0.817 nan 8.230 nan 0.000 0.426 371 I N 6.835 127.234 120.570 -0.284 0.000 2.325 371 I HA 0.366 4.537 4.170 0.000 0.000 0.291 371 I C -0.082 175.964 176.117 -0.119 0.000 1.019 371 I CA 0.097 61.365 61.300 -0.054 0.000 1.302 371 I CB 0.934 39.003 38.000 0.115 0.000 1.401 371 I HN 0.533 nan 8.210 nan 0.000 0.485 372 I N 7.747 128.300 120.570 -0.028 0.000 2.362 372 I HA 0.376 4.546 4.170 0.000 0.000 0.289 372 I C -0.249 175.915 176.117 0.078 0.000 0.994 372 I CA -0.473 60.794 61.300 -0.055 0.000 1.158 372 I CB 1.623 39.559 38.000 -0.107 0.000 1.315 372 I HN 0.390 nan 8.210 nan 0.000 0.451 373 I N 5.839 126.443 120.570 0.057 0.000 2.330 373 I HA 0.180 4.350 4.170 0.000 0.000 0.286 373 I C -0.070 176.081 176.117 0.057 0.000 1.025 373 I CA -0.317 61.038 61.300 0.090 0.000 1.197 373 I CB 0.910 38.952 38.000 0.069 0.000 1.358 373 I HN 0.504 nan 8.210 nan 0.000 0.467 374 N N 6.078 124.808 118.700 0.049 0.000 2.801 374 N HA 0.156 4.897 4.740 0.000 0.000 0.235 374 N C -0.764 174.747 175.510 0.002 0.000 1.069 374 N CA -0.351 52.712 53.050 0.021 0.000 0.946 374 N CB 0.176 38.665 38.487 0.003 0.000 1.212 374 N HN 0.337 nan 8.380 nan 0.000 0.509 375 N N 2.067 120.777 118.700 0.017 0.000 2.406 375 N HA 0.072 4.812 4.740 0.000 0.000 0.251 375 N C 0.653 176.126 175.510 -0.063 0.000 1.069 375 N CA 0.049 53.060 53.050 -0.065 0.000 0.947 375 N CB 1.554 40.071 38.487 0.050 0.000 1.111 375 N HN 0.572 nan 8.380 nan 0.000 0.497 376 K N 1.738 122.030 120.400 -0.179 0.000 2.367 376 K HA 0.197 4.517 4.320 0.000 0.000 0.198 376 K C -0.356 176.198 176.600 -0.076 0.000 1.132 376 K CA 0.221 56.480 56.287 -0.048 0.000 0.941 376 K CB 0.468 32.952 32.500 -0.027 0.000 1.052 376 K HN 0.357 nan 8.250 nan 0.000 0.507 377 N N 0.533 119.039 118.700 -0.322 0.000 2.399 377 N HA 0.268 5.008 4.740 0.000 0.000 0.295 377 N C -1.267 173.911 175.510 -0.553 0.000 1.048 377 N CA -0.178 52.741 53.050 -0.219 0.000 0.886 377 N CB 1.274 39.692 38.487 -0.115 0.000 1.185 377 N HN -0.083 nan 8.380 nan 0.000 0.487 378 F N -0.328 119.651 119.950 0.048 0.000 2.577 378 F HA 0.269 4.796 4.527 0.000 0.000 0.318 378 F C 0.400 176.220 175.800 0.033 0.000 1.065 378 F CA -1.044 56.986 58.000 0.051 0.000 0.929 378 F CB 1.050 40.080 39.000 0.050 0.000 1.237 378 F HN 0.160 nan 8.300 nan 0.000 0.468 379 D N 1.711 122.233 120.400 0.204 0.000 2.488 379 D HA -0.012 4.628 4.640 0.000 0.000 0.238 379 D C 1.206 177.575 176.300 0.114 0.000 1.138 379 D CA 0.173 54.248 54.000 0.124 0.000 0.873 379 D CB 0.944 41.808 40.800 0.107 0.000 1.183 379 D HN 0.535 nan 8.370 nan 0.000 0.458 380 K N 2.005 122.449 120.400 0.074 0.000 2.113 380 K HA -0.184 4.136 4.320 0.000 0.000 0.208 380 K C 1.686 178.311 176.600 0.042 0.000 1.047 380 K CA 1.459 57.777 56.287 0.051 0.000 0.928 380 K CB -0.090 32.431 32.500 0.036 0.000 0.716 380 K HN 0.424 nan 8.250 nan 0.000 0.446 381 V N -0.439 119.504 119.914 0.049 0.000 2.594 381 V HA -0.181 3.939 4.120 0.000 0.000 0.253 381 V C 2.252 178.377 176.094 0.051 0.000 1.069 381 V CA 2.238 64.564 62.300 0.044 0.000 1.082 381 V CB -1.648 30.202 31.823 0.045 0.000 0.680 381 V HN 0.476 nan 8.190 nan 0.000 0.469 382 T N -2.540 112.059 114.554 0.075 0.000 3.072 382 T HA 0.255 4.605 4.350 0.000 0.000 0.266 382 T C 1.829 176.529 174.700 0.000 0.000 1.127 382 T CA 1.155 63.310 62.100 0.092 0.000 1.107 382 T CB -0.209 68.763 68.868 0.173 0.000 0.910 382 T HN 1.640 nan 8.240 nan 0.000 0.513 383 G N 1.162 109.944 108.800 -0.030 0.000 2.162 383 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 383 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 383 G C 0.079 174.860 174.900 -0.198 0.000 0.976 383 G CA 0.369 45.419 45.100 -0.083 0.000 0.655 383 G HN 0.495 nan 8.290 nan 0.000 0.533 384 M N 0.881 120.310 119.600 -0.285 0.000 2.274 384 M HA 0.567 5.047 4.480 0.000 0.000 0.344 384 M C 1.068 177.230 176.300 -0.230 0.000 1.161 384 M CA -0.390 54.572 55.300 -0.563 0.000 1.126 384 M CB 0.766 32.745 32.600 -1.035 0.000 1.522 384 M HN 0.280 nan 8.290 nan 0.000 0.461 385 G N 1.304 110.001 108.800 -0.172 0.000 2.521 385 G HA2 0.562 4.522 3.960 0.000 0.000 0.323 385 G HA3 0.562 4.522 3.960 0.000 0.000 0.323 385 G C -0.651 174.394 174.900 0.242 0.000 1.211 385 G CA -0.670 44.465 45.100 0.058 0.000 0.979 385 G HN 0.529 nan 8.290 nan 0.000 0.490 386 V N 0.252 120.280 119.914 0.190 0.000 2.788 386 V HA 0.064 4.184 4.120 0.000 0.000 0.307 386 V C 0.739 176.927 176.094 0.157 0.000 1.069 386 V CA 0.437 62.852 62.300 0.193 0.000 1.173 386 V CB 0.698 32.584 31.823 0.104 0.000 0.925 386 V HN 0.627 nan 8.190 nan 0.000 0.492 387 R N 3.584 124.170 120.500 0.143 0.000 3.070 387 R HA 0.260 4.600 4.340 0.000 0.000 0.252 387 R C -0.243 176.074 176.300 0.029 0.000 1.370 387 R CA -0.457 55.665 56.100 0.038 0.000 1.482 387 R CB -0.059 30.229 30.300 -0.019 0.000 1.220 387 R HN 0.664 nan 8.270 nan 0.000 0.622 388 N N 0.647 119.364 118.700 0.029 0.000 2.454 388 N HA 0.002 4.742 4.740 0.000 0.000 0.254 388 N C 1.291 176.807 175.510 0.010 0.000 1.228 388 N CA 1.351 54.413 53.050 0.020 0.000 0.900 388 N CB 1.295 39.794 38.487 0.020 0.000 1.089 388 N HN 0.763 nan 8.380 nan 0.000 0.449 389 G N 0.508 109.313 108.800 0.009 0.000 2.213 389 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 389 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 389 G C 1.000 175.903 174.900 0.005 0.000 0.991 389 G CA 0.625 45.729 45.100 0.006 0.000 0.629 389 G HN 0.597 nan 8.290 nan 0.000 0.517 390 T N 0.172 114.730 114.554 0.006 0.000 2.951 390 T HA 0.029 4.379 4.350 0.000 0.000 0.268 390 T C 1.948 176.653 174.700 0.008 0.000 1.073 390 T CA 1.996 64.099 62.100 0.006 0.000 1.134 390 T CB -0.274 68.599 68.868 0.008 0.000 0.884 390 T HN 0.363 nan 8.240 nan 0.000 0.479 391 D N 0.727 121.133 120.400 0.009 0.000 2.183 391 D HA -0.024 4.616 4.640 0.000 0.000 0.203 391 D C 2.106 178.418 176.300 0.021 0.000 0.969 391 D CA 0.823 54.830 54.000 0.012 0.000 0.842 391 D CB -0.165 40.640 40.800 0.009 0.000 0.957 391 D HN 0.313 nan 8.370 nan 0.000 0.484 392 K N 1.191 121.600 120.400 0.016 0.000 2.026 392 K HA -0.127 4.194 4.320 0.000 0.000 0.208 392 K C 1.372 177.982 176.600 0.017 0.000 1.048 392 K CA 1.309 57.605 56.287 0.016 0.000 0.929 392 K CB -0.111 32.395 32.500 0.010 0.000 0.713 392 K HN -0.072 nan 8.250 nan 0.000 0.439 393 D N -0.172 120.235 120.400 0.012 0.000 2.117 393 D HA -0.093 4.547 4.640 0.000 0.000 0.198 393 D C 1.754 178.063 176.300 0.014 0.000 0.982 393 D CA 1.432 55.437 54.000 0.009 0.000 0.828 393 D CB -0.272 40.531 40.800 0.003 0.000 0.967 393 D HN 0.327 nan 8.370 nan 0.000 0.464 394 A N 0.897 123.730 122.820 0.021 0.000 1.933 394 A HA -0.214 4.107 4.320 0.000 0.000 0.218 394 A C 2.130 179.775 177.584 0.102 0.000 1.175 394 A CA 1.853 53.910 52.037 0.034 0.000 0.628 394 A CB -0.514 18.497 19.000 0.018 0.000 0.814 394 A HN 0.251 nan 8.150 nan 0.000 0.444 395 E N -0.272 119.995 120.200 0.111 0.000 2.107 395 E HA 0.008 4.359 4.350 0.000 0.000 0.191 395 E C 2.075 178.729 176.600 0.090 0.000 0.982 395 E CA 0.965 57.485 56.400 0.201 0.000 0.809 395 E CB -0.278 29.509 29.700 0.145 0.000 0.756 395 E HN 0.500 nan 8.360 nan 0.000 0.459 396 A N 1.011 123.848 122.820 0.028 0.000 1.883 396 A HA -0.177 4.143 4.320 0.000 0.000 0.217 396 A C 2.206 179.778 177.584 -0.020 0.000 1.186 396 A CA 1.377 53.401 52.037 -0.021 0.000 0.624 396 A CB -0.819 18.174 19.000 -0.011 0.000 0.822 396 A HN 0.334 nan 8.150 nan 0.000 0.444 397 L N -1.481 119.758 121.223 0.025 0.000 2.012 397 L HA -0.186 4.154 4.340 0.000 0.000 0.210 397 L C 2.586 179.530 176.870 0.124 0.000 1.073 397 L CA 1.907 56.785 54.840 0.064 0.000 0.748 397 L CB -0.685 41.343 42.059 -0.052 0.000 0.891 397 L HN 0.616 nan 8.230 nan 0.000 0.431 398 F N 1.100 121.044 119.950 -0.011 0.000 2.102 398 F HA -0.214 4.313 4.527 0.000 0.000 0.298 398 F C 2.355 178.183 175.800 0.047 0.000 1.105 398 F CA 1.526 59.526 58.000 -0.001 0.000 1.239 398 F CB -0.550 38.430 39.000 -0.033 0.000 0.991 398 F HN -0.146 nan 8.300 nan 0.000 0.474 399 K N -0.034 119.819 120.400 -0.912 0.000 2.026 399 K HA -0.215 4.105 4.320 0.000 0.000 0.208 399 K C 2.466 178.861 176.600 -0.340 0.000 1.048 399 K CA 1.668 57.445 56.287 -0.850 0.000 0.929 399 K CB -1.080 31.079 32.500 -0.568 0.000 0.713 399 K HN 0.520 nan 8.250 nan 0.000 0.439 400 C N 0.487 119.678 119.300 -0.181 0.000 2.432 400 C HA -0.111 4.350 4.460 0.000 0.000 0.277 400 C C 2.350 177.265 174.990 -0.125 0.000 1.249 400 C CA 0.657 59.599 59.018 -0.127 0.000 1.725 400 C CB -1.041 26.643 27.740 -0.094 0.000 2.028 400 C HN 0.373 nan 8.230 nan 0.000 0.477 401 F N 0.902 120.776 119.950 -0.127 0.000 2.407 401 F HA 0.108 4.635 4.527 0.000 0.000 0.299 401 F C 2.577 178.434 175.800 0.096 0.000 1.097 401 F CA 1.471 59.443 58.000 -0.047 0.000 1.422 401 F CB -0.543 38.331 39.000 -0.209 0.000 1.067 401 F HN 0.261 nan 8.300 nan 0.000 0.539 402 R N -0.373 120.226 120.500 0.166 0.000 2.090 402 R HA -0.090 4.251 4.340 0.000 0.000 0.228 402 R C 2.122 178.461 176.300 0.064 0.000 1.110 402 R CA 1.476 57.664 56.100 0.148 0.000 0.973 402 R CB -0.294 30.069 30.300 0.105 0.000 0.869 402 R HN 0.070 nan 8.270 nan 0.000 0.440 403 S N 1.014 116.706 115.700 -0.013 0.000 2.399 403 S HA -0.049 4.421 4.470 0.000 0.000 0.231 403 S C 1.746 176.328 174.600 -0.030 0.000 1.022 403 S CA 0.875 59.051 58.200 -0.039 0.000 0.983 403 S CB -0.073 63.079 63.200 -0.080 0.000 0.803 403 S HN 0.313 nan 8.310 nan 0.000 0.480 404 L N 0.181 121.393 121.223 -0.019 0.000 2.291 404 L HA 0.056 4.396 4.340 0.000 0.000 0.214 404 L C 1.819 178.663 176.870 -0.044 0.000 1.120 404 L CA 0.846 55.670 54.840 -0.027 0.000 0.799 404 L CB -0.311 41.750 42.059 0.003 0.000 0.925 404 L HN 0.563 nan 8.230 nan 0.000 0.446 405 G N -1.590 107.216 108.800 0.011 0.000 2.192 405 G HA2 -0.220 3.740 3.960 0.000 0.000 0.193 405 G HA3 -0.220 3.740 3.960 0.000 0.000 0.193 405 G C 0.069 174.934 174.900 -0.058 0.000 0.999 405 G CA -0.710 44.360 45.100 -0.050 0.000 0.659 405 G HN 0.070 nan 8.290 nan 0.000 0.503 406 F N 1.797 121.781 119.950 0.056 0.000 2.410 406 F HA 0.438 4.965 4.527 0.000 0.000 0.334 406 F C 0.563 176.415 175.800 0.087 0.000 1.134 406 F CA -0.179 57.872 58.000 0.084 0.000 1.227 406 F CB 0.742 39.827 39.000 0.143 0.000 1.194 406 F HN -0.081 nan 8.300 nan 0.000 0.571 407 D N 2.380 122.954 120.400 0.290 0.000 2.456 407 D HA 0.175 4.815 4.640 0.000 0.000 0.219 407 D C -0.468 175.944 176.300 0.187 0.000 1.126 407 D CA 0.048 54.163 54.000 0.191 0.000 0.890 407 D CB 1.374 42.260 40.800 0.144 0.000 1.025 407 D HN 0.249 nan 8.370 nan 0.000 0.511 408 V N 2.834 122.851 119.914 0.173 0.000 2.567 408 V HA 0.516 4.636 4.120 0.000 0.000 0.289 408 V C -0.397 175.702 176.094 0.009 0.000 1.049 408 V CA -0.340 62.017 62.300 0.096 0.000 0.969 408 V CB 1.158 33.064 31.823 0.138 0.000 0.995 408 V HN 0.315 nan 8.190 nan 0.000 0.471 409 I N 5.860 126.407 120.570 -0.037 0.000 2.498 409 I HA 0.472 4.642 4.170 0.000 0.000 0.290 409 I C -0.851 175.152 176.117 -0.190 0.000 1.032 409 I CA -0.898 60.318 61.300 -0.139 0.000 1.073 409 I CB 2.156 40.110 38.000 -0.076 0.000 1.251 409 I HN 0.375 nan 8.210 nan 0.000 0.426 410 V N 6.391 126.115 119.914 -0.316 0.000 2.417 410 V HA 0.394 4.514 4.120 0.000 0.000 0.291 410 V C -0.875 175.016 176.094 -0.339 0.000 1.024 410 V CA -0.612 61.545 62.300 -0.239 0.000 0.861 410 V CB 1.253 32.943 31.823 -0.221 0.000 0.985 410 V HN 0.425 nan 8.190 nan 0.000 0.436 411 Y N 3.031 123.294 120.300 -0.061 0.000 2.446 411 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 411 Y C 0.551 176.422 175.900 -0.049 0.000 1.055 411 Y CA -0.660 57.413 58.100 -0.045 0.000 1.101 411 Y CB 1.783 40.230 38.460 -0.021 0.000 1.221 411 Y HN 0.552 nan 8.280 nan 0.000 0.460 412 N N 1.741 120.498 118.700 0.094 0.000 2.240 412 N HA 0.159 4.899 4.740 0.000 0.000 0.302 412 N C -1.595 173.912 175.510 -0.006 0.000 1.106 412 N CA -0.662 52.399 53.050 0.019 0.000 0.778 412 N CB 1.689 40.163 38.487 -0.023 0.000 1.431 412 N HN 0.668 nan 8.380 nan 0.000 0.479 413 D N 0.387 120.746 120.400 -0.069 0.000 2.810 413 D HA -0.159 4.481 4.640 0.000 0.000 0.224 413 D C -0.340 175.911 176.300 -0.082 0.000 1.222 413 D CA 0.809 54.724 54.000 -0.141 0.000 0.698 413 D CB -1.227 39.486 40.800 -0.144 0.000 0.961 413 D HN 0.368 nan 8.370 nan 0.000 0.403 414 C N 1.232 120.505 119.300 -0.045 0.000 2.463 414 C HA 0.499 4.959 4.460 0.000 0.000 0.380 414 C C 1.494 176.482 174.990 -0.003 0.000 1.264 414 C CA -0.725 58.287 59.018 -0.009 0.000 2.161 414 C CB 1.009 28.751 27.740 0.003 0.000 2.515 414 C HN 0.571 nan 8.230 nan 0.000 0.565 415 S N 1.374 117.079 115.700 0.007 0.000 2.634 415 S HA 0.148 4.618 4.470 0.000 0.000 0.261 415 S C 0.941 175.564 174.600 0.039 0.000 1.271 415 S CA -0.507 57.710 58.200 0.029 0.000 0.985 415 S CB 0.210 63.422 63.200 0.021 0.000 0.968 415 S HN 0.809 nan 8.310 nan 0.000 0.568 416 C N 0.561 119.892 119.300 0.052 0.000 2.446 416 C HA 0.078 4.538 4.460 0.000 0.000 0.277 416 C C 3.234 178.242 174.990 0.029 0.000 1.275 416 C CA 0.929 59.975 59.018 0.047 0.000 1.727 416 C CB -2.085 25.681 27.740 0.043 0.000 2.010 416 C HN 0.988 nan 8.230 nan 0.000 0.486 417 A N 0.795 123.627 122.820 0.021 0.000 1.940 417 A HA -0.247 4.074 4.320 0.000 0.000 0.219 417 A C 2.068 179.649 177.584 -0.005 0.000 1.176 417 A CA 2.392 54.434 52.037 0.010 0.000 0.631 417 A CB -0.488 18.516 19.000 0.008 0.000 0.814 417 A HN 0.579 nan 8.150 nan 0.000 0.446 418 K N -0.268 120.127 120.400 -0.009 0.000 2.025 418 K HA -0.028 4.292 4.320 0.000 0.000 0.207 418 K C 1.990 178.551 176.600 -0.064 0.000 1.049 418 K CA 1.921 58.187 56.287 -0.035 0.000 0.933 418 K CB -0.419 32.067 32.500 -0.023 0.000 0.714 418 K HN 0.483 nan 8.250 nan 0.000 0.438 419 M N 0.361 119.941 119.600 -0.033 0.000 2.080 419 M HA -0.223 4.257 4.480 0.000 0.000 0.260 419 M C 2.242 178.540 176.300 -0.004 0.000 1.068 419 M CA 1.606 56.891 55.300 -0.025 0.000 1.109 419 M CB -0.466 32.154 32.600 0.033 0.000 1.342 419 M HN 0.182 nan 8.290 nan 0.000 0.405 420 Q N 0.342 120.155 119.800 0.022 0.000 2.030 420 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 420 Q C 1.664 177.614 176.000 -0.084 0.000 0.986 420 Q CA 2.044 57.874 55.803 0.045 0.000 0.843 420 Q CB -0.723 28.056 28.738 0.070 0.000 0.904 420 Q HN 0.553 nan 8.270 nan 0.000 0.420 421 D N 0.430 120.780 120.400 -0.082 0.000 2.097 421 D HA -0.140 4.500 4.640 0.000 0.000 0.195 421 D C 2.083 178.297 176.300 -0.143 0.000 0.989 421 D CA 0.811 54.741 54.000 -0.117 0.000 0.827 421 D CB -0.225 40.532 40.800 -0.072 0.000 0.966 421 D HN 0.166 nan 8.370 nan 0.000 0.456 422 L N -0.078 121.061 121.223 -0.141 0.000 1.997 422 L HA -0.215 4.125 4.340 0.000 0.000 0.216 422 L C 2.330 179.135 176.870 -0.107 0.000 1.074 422 L CA 1.409 56.137 54.840 -0.186 0.000 0.763 422 L CB -0.266 41.575 42.059 -0.363 0.000 0.890 422 L HN 0.197 nan 8.230 nan 0.000 0.434 423 L N -0.366 120.825 121.223 -0.053 0.000 2.156 423 L HA -0.216 4.125 4.340 0.000 0.000 0.208 423 L C 2.662 179.418 176.870 -0.190 0.000 1.095 423 L CA 1.313 56.209 54.840 0.094 0.000 0.770 423 L CB -0.508 41.746 42.059 0.325 0.000 0.914 423 L HN 0.325 nan 8.230 nan 0.000 0.439 424 K N 0.839 120.936 120.400 -0.506 0.000 2.057 424 K HA -0.207 4.113 4.320 0.000 0.000 0.207 424 K C 2.103 178.490 176.600 -0.355 0.000 1.049 424 K CA 1.467 57.328 56.287 -0.709 0.000 0.931 424 K CB 0.075 32.168 32.500 -0.678 0.000 0.714 424 K HN 0.154 nan 8.250 nan 0.000 0.440 425 K N -0.130 120.140 120.400 -0.215 0.000 2.148 425 K HA -0.076 4.244 4.320 0.000 0.000 0.204 425 K C 2.081 178.633 176.600 -0.080 0.000 1.050 425 K CA 1.045 57.259 56.287 -0.121 0.000 0.942 425 K CB -0.058 32.401 32.500 -0.068 0.000 0.724 425 K HN 0.231 nan 8.250 nan 0.000 0.446 426 A N 1.317 124.114 122.820 -0.039 0.000 1.930 426 A HA -0.146 4.174 4.320 0.000 0.000 0.217 426 A C 2.098 179.684 177.584 0.004 0.000 1.175 426 A CA 1.941 54.028 52.037 0.083 0.000 0.627 426 A CB -0.532 18.634 19.000 0.276 0.000 0.815 426 A HN 0.376 nan 8.150 nan 0.000 0.443 427 S N -0.263 115.209 115.700 -0.380 0.000 2.515 427 S HA -0.058 4.412 4.470 0.000 0.000 0.231 427 S C 1.138 175.594 174.600 -0.239 0.000 0.987 427 S CA 1.147 58.959 58.200 -0.647 0.000 0.936 427 S CB -0.287 62.190 63.200 -1.205 0.000 0.766 427 S HN 0.687 nan 8.310 nan 0.000 0.528 428 E N 0.662 120.770 120.200 -0.154 0.000 2.481 428 E HA 0.179 4.529 4.350 0.000 0.000 0.198 428 E C 0.283 176.844 176.600 -0.065 0.000 1.027 428 E CA -0.141 56.203 56.400 -0.094 0.000 0.900 428 E CB 0.303 29.944 29.700 -0.099 0.000 0.993 428 E HN 0.687 nan 8.360 nan 0.000 0.482 429 E N 1.329 121.482 120.200 -0.079 0.000 2.421 429 E HA 0.050 4.400 4.350 0.000 0.000 0.253 429 E C -0.391 176.088 176.600 -0.202 0.000 1.277 429 E CA -0.211 56.097 56.400 -0.153 0.000 0.968 429 E CB 0.459 30.030 29.700 -0.214 0.000 1.040 429 E HN -0.121 nan 8.360 nan 0.000 0.512 430 D N 0.021 120.296 120.400 -0.209 0.000 2.396 430 D HA 0.062 4.702 4.640 0.000 0.000 0.225 430 D C -0.118 176.067 176.300 -0.191 0.000 1.121 430 D CA -0.091 53.833 54.000 -0.127 0.000 0.853 430 D CB 0.310 41.081 40.800 -0.049 0.000 1.043 430 D HN 0.387 nan 8.370 nan 0.000 0.500 431 H N 2.567 121.657 119.070 0.033 0.000 2.526 431 H HA 0.052 4.608 4.556 0.000 0.000 0.274 431 H C 1.214 176.564 175.328 0.037 0.000 0.999 431 H CA 0.189 56.260 56.048 0.037 0.000 1.157 431 H CB 0.391 30.172 29.762 0.032 0.000 1.407 431 H HN 0.404 nan 8.280 nan 0.000 0.568 432 T N 1.411 116.050 114.554 0.142 0.000 2.714 432 T HA -0.160 4.190 4.350 0.000 0.000 0.268 432 T C 1.553 176.399 174.700 0.244 0.000 1.036 432 T CA 1.328 63.529 62.100 0.167 0.000 1.148 432 T CB -0.030 68.915 68.868 0.128 0.000 0.856 432 T HN 0.466 nan 8.240 nan 0.000 0.462 433 N N 0.926 119.745 118.700 0.199 0.000 2.276 433 N HA 0.362 5.102 4.740 0.000 0.000 0.212 433 N C -0.191 175.457 175.510 0.230 0.000 1.127 433 N CA -0.034 53.185 53.050 0.282 0.000 0.834 433 N CB 0.428 39.018 38.487 0.172 0.000 1.014 433 N HN 0.367 nan 8.380 nan 0.000 0.491 434 A N -0.269 122.564 122.820 0.023 0.000 2.337 434 A HA 0.740 5.061 4.320 0.000 0.000 0.329 434 A C 1.038 178.232 177.584 -0.649 0.000 1.146 434 A CA -0.472 51.486 52.037 -0.132 0.000 0.800 434 A CB 1.176 20.213 19.000 0.061 0.000 1.220 434 A HN 0.124 nan 8.150 nan 0.000 0.472 435 A N 0.729 123.228 122.820 -0.535 0.000 1.929 435 A HA 0.281 4.601 4.320 0.000 0.000 0.216 435 A C 1.202 178.562 177.584 -0.374 0.000 1.176 435 A CA 1.762 53.429 52.037 -0.616 0.000 0.628 435 A CB -1.051 17.838 19.000 -0.184 0.000 0.816 435 A HN 2.144 nan 8.150 nan 0.000 0.444 436 C N -5.706 113.477 119.300 -0.195 0.000 3.266 436 C HA 0.781 5.242 4.460 0.000 0.000 0.369 436 C C -1.186 173.877 174.990 0.122 0.000 1.580 436 C CA -1.293 57.683 59.018 -0.070 0.000 1.165 436 C CB 0.581 28.286 27.740 -0.059 0.000 1.835 436 C HN 0.673 nan 8.230 nan 0.000 0.433 437 F N 1.123 121.048 119.950 -0.042 0.000 2.578 437 F HA 0.809 5.336 4.527 0.000 0.000 0.311 437 F C -0.379 175.334 175.800 -0.144 0.000 1.094 437 F CA 0.074 58.034 58.000 -0.068 0.000 0.923 437 F CB 1.781 40.626 39.000 -0.259 0.000 1.230 437 F HN 1.314 nan 8.300 nan 0.000 0.450 438 A N 4.088 126.168 122.820 -1.233 0.000 2.422 438 A HA 0.719 5.039 4.320 0.000 0.000 0.302 438 A C -1.756 174.993 177.584 -1.391 0.000 1.041 438 A CA -0.624 50.760 52.037 -1.088 0.000 0.708 438 A CB 1.113 19.677 19.000 -0.726 0.000 1.257 438 A HN 1.060 nan 8.150 nan 0.000 0.414 439 C N 3.233 121.856 119.300 -1.129 0.000 2.547 439 C HA 0.837 5.297 4.460 0.000 0.000 0.313 439 C C -1.087 173.687 174.990 -0.361 0.000 1.191 439 C CA -0.570 58.005 59.018 -0.739 0.000 1.474 439 C CB -0.194 27.154 27.740 -0.653 0.000 2.081 439 C HN 0.706 nan 8.230 nan 0.000 0.476 440 I N 6.369 126.781 120.570 -0.263 0.000 2.418 440 I HA 0.420 4.590 4.170 0.000 0.000 0.287 440 I C -0.697 175.400 176.117 -0.034 0.000 1.008 440 I CA -0.342 60.878 61.300 -0.134 0.000 1.104 440 I CB 1.472 39.277 38.000 -0.325 0.000 1.264 440 I HN 0.450 nan 8.210 nan 0.000 0.438 441 L N 7.261 128.515 121.223 0.051 0.000 2.296 441 L HA 0.579 4.919 4.340 0.000 0.000 0.286 441 L C -0.786 176.125 176.870 0.068 0.000 1.023 441 L CA -0.602 54.283 54.840 0.074 0.000 0.812 441 L CB 1.252 43.381 42.059 0.116 0.000 1.223 441 L HN 0.425 nan 8.230 nan 0.000 0.421 442 L N 3.373 124.634 121.223 0.062 0.000 2.345 442 L HA 0.665 5.005 4.340 0.000 0.000 0.274 442 L C -0.101 176.824 176.870 0.090 0.000 0.999 442 L CA 0.028 54.901 54.840 0.055 0.000 0.849 442 L CB 1.497 43.573 42.059 0.028 0.000 1.220 442 L HN 0.708 nan 8.230 nan 0.000 0.422 443 S N 0.317 116.075 115.700 0.096 0.000 2.694 443 S HA 0.450 4.921 4.470 0.000 0.000 0.273 443 S C -1.182 173.434 174.600 0.027 0.000 1.180 443 S CA -0.683 57.615 58.200 0.163 0.000 0.864 443 S CB 1.169 64.557 63.200 0.313 0.000 1.198 443 S HN 0.582 nan 8.310 nan 0.000 0.499 444 H N -0.073 119.014 119.070 0.028 0.000 2.546 444 H HA 0.640 5.196 4.556 0.000 0.000 0.365 444 H C 0.569 176.010 175.328 0.188 0.000 1.220 444 H CA 0.840 56.802 56.048 -0.143 0.000 1.386 444 H CB 1.049 30.349 29.762 -0.771 0.000 1.510 444 H HN 0.907 nan 8.280 nan 0.000 0.591 445 G N 0.092 109.104 108.800 0.354 0.000 2.559 445 G HA2 0.449 4.410 3.960 0.000 0.000 0.291 445 G HA3 0.449 4.410 3.960 0.000 0.000 0.291 445 G C -1.424 173.618 174.900 0.236 0.000 1.424 445 G CA -0.672 44.625 45.100 0.328 0.000 0.786 445 G HN 0.526 nan 8.290 nan 0.000 0.485 446 E N -0.674 119.608 120.200 0.136 0.000 2.445 446 E HA 0.250 4.601 4.350 0.000 0.000 0.279 446 E C -1.026 175.595 176.600 0.035 0.000 1.018 446 E CA -0.932 55.515 56.400 0.079 0.000 0.816 446 E CB 2.595 32.335 29.700 0.066 0.000 1.356 446 E HN 0.545 nan 8.360 nan 0.000 0.462 447 E N 1.111 121.324 120.200 0.020 0.000 2.729 447 E HA -0.160 4.190 4.350 0.000 0.000 0.246 447 E C -0.439 176.157 176.600 -0.007 0.000 0.984 447 E CA 1.053 57.457 56.400 0.007 0.000 0.951 447 E CB -0.396 29.306 29.700 0.002 0.000 0.914 447 E HN 0.612 nan 8.360 nan 0.000 0.509 448 N N 0.923 119.618 118.700 -0.009 0.000 2.936 448 N HA -0.203 4.537 4.740 0.000 0.000 0.236 448 N C -1.095 174.398 175.510 -0.029 0.000 0.930 448 N CA 0.422 53.459 53.050 -0.023 0.000 0.966 448 N CB -0.493 37.977 38.487 -0.029 0.000 1.090 448 N HN 0.142 nan 8.380 nan 0.000 0.592 449 V N 0.665 120.564 119.914 -0.024 0.000 2.823 449 V HA 0.714 4.835 4.120 0.000 0.000 0.312 449 V C -0.585 175.503 176.094 -0.010 0.000 1.072 449 V CA -0.797 61.474 62.300 -0.048 0.000 0.937 449 V CB 2.274 34.030 31.823 -0.112 0.000 1.013 449 V HN 0.135 nan 8.190 nan 0.000 0.430 450 I N 2.587 123.152 120.570 -0.009 0.000 2.608 450 I HA 0.561 4.732 4.170 0.000 0.000 0.295 450 I C -1.192 174.974 176.117 0.081 0.000 1.049 450 I CA -0.684 60.667 61.300 0.086 0.000 1.063 450 I CB 1.837 39.898 38.000 0.102 0.000 1.248 450 I HN 0.526 nan 8.210 nan 0.000 0.424 451 Y N 4.584 124.962 120.300 0.130 0.000 2.301 451 Y HA 0.657 5.207 4.550 0.000 0.000 0.325 451 Y C 0.950 177.029 175.900 0.298 0.000 1.203 451 Y CA 0.461 58.674 58.100 0.188 0.000 1.255 451 Y CB 1.526 40.077 38.460 0.153 0.000 1.232 451 Y HN 0.689 nan 8.280 nan 0.000 0.501 452 G N 1.334 110.398 108.800 0.440 0.000 2.667 452 G HA2 0.304 4.264 3.960 0.000 0.000 0.310 452 G HA3 0.304 4.264 3.960 0.000 0.000 0.310 452 G C 0.120 175.272 174.900 0.421 0.000 1.259 452 G CA -0.899 44.391 45.100 0.317 0.000 1.019 452 G HN 0.719 nan 8.290 nan 0.000 0.496 453 K N -0.843 119.646 120.400 0.149 0.000 2.148 453 K HA -0.046 4.274 4.320 0.000 0.000 0.204 453 K C 1.202 177.935 176.600 0.222 0.000 1.050 453 K CA 1.396 57.741 56.287 0.097 0.000 0.942 453 K CB -0.013 32.410 32.500 -0.127 0.000 0.724 453 K HN 0.286 nan 8.250 nan 0.000 0.446 454 D N 0.886 121.381 120.400 0.159 0.000 2.087 454 D HA -0.067 4.573 4.640 0.000 0.000 0.192 454 D C 1.238 177.636 176.300 0.162 0.000 0.993 454 D CA 2.043 56.119 54.000 0.126 0.000 0.828 454 D CB 0.077 40.928 40.800 0.086 0.000 0.968 454 D HN 0.507 nan 8.370 nan 0.000 0.448 455 G N -1.526 107.392 108.800 0.197 0.000 2.649 455 G HA2 0.254 4.214 3.960 0.000 0.000 0.078 455 G HA3 0.254 4.214 3.960 0.000 0.000 0.078 455 G C -1.477 173.443 174.900 0.033 0.000 1.110 455 G CA 0.009 45.211 45.100 0.169 0.000 1.269 455 G HN 0.107 nan 8.290 nan 0.000 0.581 456 V N 0.561 120.390 119.914 -0.142 0.000 2.680 456 V HA 0.813 4.934 4.120 0.000 0.000 0.309 456 V C -0.439 175.572 176.094 -0.138 0.000 1.052 456 V CA 0.083 62.203 62.300 -0.300 0.000 0.908 456 V CB 1.829 33.362 31.823 -0.482 0.000 1.001 456 V HN 1.022 nan 8.190 nan 0.000 0.431 457 T N 6.102 120.590 114.554 -0.110 0.000 2.952 457 T HA 0.549 4.899 4.350 0.000 0.000 0.305 457 T C -3.048 171.624 174.700 -0.046 0.000 1.064 457 T CA -1.661 60.409 62.100 -0.049 0.000 1.008 457 T CB 2.230 71.098 68.868 -0.000 0.000 1.078 457 T HN 0.383 nan 8.240 nan 0.000 0.459 458 P HA 0.267 nan 4.420 nan 0.000 0.267 458 P C 0.935 178.214 177.300 -0.036 0.000 1.205 458 P CA -0.106 62.967 63.100 -0.045 0.000 0.765 458 P CB 0.366 32.037 31.700 -0.049 0.000 0.828 459 I N 2.624 123.171 120.570 -0.038 0.000 2.286 459 I HA -0.264 3.906 4.170 0.000 0.000 0.248 459 I C 2.287 178.349 176.117 -0.092 0.000 1.115 459 I CA 1.503 62.775 61.300 -0.046 0.000 1.392 459 I CB -0.351 37.622 38.000 -0.046 0.000 1.065 459 I HN 0.463 nan 8.210 nan 0.000 0.418 460 K N 0.963 121.306 120.400 -0.095 0.000 2.063 460 K HA -0.228 4.092 4.320 0.000 0.000 0.208 460 K C 1.598 178.120 176.600 -0.130 0.000 1.048 460 K CA 1.777 57.993 56.287 -0.118 0.000 0.928 460 K CB -0.017 32.427 32.500 -0.093 0.000 0.713 460 K HN 0.263 nan 8.250 nan 0.000 0.442 461 D N 0.637 120.973 120.400 -0.107 0.000 2.219 461 D HA -0.121 4.519 4.640 0.000 0.000 0.205 461 D C 1.898 178.102 176.300 -0.160 0.000 0.970 461 D CA 0.809 54.724 54.000 -0.143 0.000 0.851 461 D CB 0.100 40.850 40.800 -0.083 0.000 0.943 461 D HN 0.284 nan 8.370 nan 0.000 0.488 462 L N 0.669 121.874 121.223 -0.029 0.000 2.095 462 L HA -0.093 4.247 4.340 0.000 0.000 0.204 462 L C 2.589 179.568 176.870 0.182 0.000 1.080 462 L CA 1.410 56.333 54.840 0.138 0.000 0.759 462 L CB -0.472 41.669 42.059 0.136 0.000 0.914 462 L HN 0.110 nan 8.230 nan 0.000 0.439 463 T N -3.423 111.084 114.554 -0.079 0.000 3.043 463 T HA 0.076 4.427 4.350 0.000 0.000 0.263 463 T C 1.882 176.586 174.700 0.007 0.000 1.094 463 T CA 0.591 62.560 62.100 -0.219 0.000 1.127 463 T CB -0.048 68.372 68.868 -0.745 0.000 0.905 463 T HN 0.229 nan 8.240 nan 0.000 0.490 464 A N 1.841 124.593 122.820 -0.113 0.000 2.019 464 A HA -0.155 4.165 4.320 0.000 0.000 0.219 464 A C 2.131 179.651 177.584 -0.107 0.000 1.164 464 A CA 1.256 53.214 52.037 -0.131 0.000 0.644 464 A CB -1.055 17.817 19.000 -0.214 0.000 0.805 464 A HN 0.681 nan 8.150 nan 0.000 0.449 465 H N -1.768 117.313 119.070 0.017 0.000 2.518 465 H HA -0.112 4.444 4.556 0.000 0.000 0.292 465 H C 0.505 175.607 175.328 -0.377 0.000 1.068 465 H CA 1.200 57.130 56.048 -0.197 0.000 1.275 465 H CB -0.198 29.369 29.762 -0.324 0.000 1.375 465 H HN 0.640 nan 8.280 nan 0.000 0.563 466 F N 0.352 120.339 119.950 0.062 0.000 2.639 466 F HA 0.216 4.743 4.527 0.000 0.000 0.302 466 F C 1.192 176.997 175.800 0.008 0.000 1.097 466 F CA -0.436 57.575 58.000 0.018 0.000 1.294 466 F CB 0.207 39.244 39.000 0.060 0.000 1.027 466 F HN -0.193 nan 8.300 nan 0.000 0.550 467 R N 0.070 120.636 120.500 0.109 0.000 2.861 467 R HA 0.111 4.452 4.340 0.000 0.000 0.268 467 R C 1.781 178.114 176.300 0.055 0.000 1.027 467 R CA 0.484 56.624 56.100 0.065 0.000 1.163 467 R CB 0.022 30.332 30.300 0.016 0.000 1.060 467 R HN 0.339 nan 8.270 nan 0.000 0.483 468 G N 1.338 110.168 108.800 0.052 0.000 2.469 468 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 468 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 468 G C 0.786 175.704 174.900 0.030 0.000 1.136 468 G CA 1.238 46.366 45.100 0.047 0.000 0.759 468 G HN 0.805 nan 8.290 nan 0.000 0.562 469 D N -0.578 119.833 120.400 0.018 0.000 2.340 469 D HA 0.041 4.681 4.640 0.000 0.000 0.220 469 D C 1.936 178.235 176.300 -0.002 0.000 1.039 469 D CA 0.073 54.078 54.000 0.009 0.000 0.866 469 D CB -0.157 40.646 40.800 0.005 0.000 0.913 469 D HN 0.375 nan 8.370 nan 0.000 0.523 470 R N -1.029 119.465 120.500 -0.009 0.000 2.509 470 R HA 0.282 4.622 4.340 0.000 0.000 0.297 470 R C -0.196 176.071 176.300 -0.054 0.000 0.951 470 R CA -0.079 56.003 56.100 -0.030 0.000 1.103 470 R CB 0.810 31.087 30.300 -0.038 0.000 1.283 470 R HN 0.124 nan 8.270 nan 0.000 0.534 471 C N 2.087 121.368 119.300 -0.032 0.000 3.392 471 C HA 0.264 4.724 4.460 0.000 0.000 0.217 471 C C 1.084 176.084 174.990 0.017 0.000 1.222 471 C CA -0.718 58.279 59.018 -0.035 0.000 1.200 471 C CB -0.036 27.655 27.740 -0.082 0.000 1.818 471 C HN 0.277 nan 8.230 nan 0.000 0.586 472 K N 0.605 121.019 120.400 0.023 0.000 2.218 472 K HA -0.137 4.184 4.320 0.000 0.000 0.205 472 K C 1.843 178.480 176.600 0.060 0.000 1.046 472 K CA 2.039 58.349 56.287 0.040 0.000 0.933 472 K CB -0.552 31.968 32.500 0.034 0.000 0.728 472 K HN 0.873 nan 8.250 nan 0.000 0.454 473 T N -1.425 113.175 114.554 0.077 0.000 3.085 473 T HA 0.063 4.413 4.350 0.000 0.000 0.263 473 T C 1.648 176.408 174.700 0.100 0.000 1.127 473 T CA 0.332 62.498 62.100 0.111 0.000 1.103 473 T CB -0.035 68.924 68.868 0.151 0.000 0.921 473 T HN 0.081 nan 8.240 nan 0.000 0.510 474 L N 0.322 121.576 121.223 0.052 0.000 2.769 474 L HA 0.454 4.794 4.340 0.000 0.000 0.240 474 L C 0.168 177.060 176.870 0.037 0.000 1.163 474 L CA -0.583 54.257 54.840 0.001 0.000 0.962 474 L CB 0.328 42.344 42.059 -0.072 0.000 1.258 474 L HN 0.229 nan 8.230 nan 0.000 0.513 475 L N 1.106 122.366 121.223 0.061 0.000 2.490 475 L HA -0.021 4.319 4.340 0.000 0.000 0.274 475 L C 1.082 178.011 176.870 0.099 0.000 1.201 475 L CA 0.959 55.844 54.840 0.076 0.000 0.869 475 L CB -0.175 41.927 42.059 0.072 0.000 1.123 475 L HN 0.294 nan 8.230 nan 0.000 0.484 476 E N 0.760 121.033 120.200 0.121 0.000 3.496 476 E HA -0.267 4.083 4.350 0.000 0.000 0.300 476 E C -0.441 176.298 176.600 0.231 0.000 0.877 476 E CA 0.862 57.371 56.400 0.181 0.000 1.050 476 E CB -0.914 28.884 29.700 0.162 0.000 1.532 476 E HN 0.626 nan 8.360 nan 0.000 0.447 477 K N 0.876 121.336 120.400 0.100 0.000 2.259 477 K HA 0.387 4.708 4.320 0.000 0.000 0.249 477 K C -2.562 173.926 176.600 -0.186 0.000 0.942 477 K CA -2.068 54.187 56.287 -0.054 0.000 0.816 477 K CB 1.754 34.197 32.500 -0.095 0.000 1.155 477 K HN -0.164 nan 8.250 nan 0.000 0.428 478 P HA 0.061 nan 4.420 nan 0.000 0.271 478 P C -1.271 175.953 177.300 -0.127 0.000 1.226 478 P CA -0.102 62.750 63.100 -0.412 0.000 0.765 478 P CB 0.506 31.804 31.700 -0.671 0.000 0.835 479 K N 3.808 124.199 120.400 -0.015 0.000 2.404 479 K HA 0.424 4.744 4.320 0.000 0.000 0.257 479 K C -0.259 176.372 176.600 0.052 0.000 1.026 479 K CA -0.490 55.846 56.287 0.081 0.000 0.951 479 K CB 0.882 33.514 32.500 0.220 0.000 1.203 479 K HN 0.426 nan 8.250 nan 0.000 0.446 480 L N 3.491 124.613 121.223 -0.168 0.000 2.295 480 L HA 0.547 4.887 4.340 0.000 0.000 0.285 480 L C -0.660 175.882 176.870 -0.546 0.000 1.035 480 L CA -0.805 53.893 54.840 -0.237 0.000 0.806 480 L CB 0.430 42.410 42.059 -0.132 0.000 1.214 480 L HN 0.379 nan 8.230 nan 0.000 0.426 481 F N 2.433 122.186 119.950 -0.328 0.000 2.499 481 F HA 0.491 5.019 4.527 0.000 0.000 0.333 481 F C -0.425 175.173 175.800 -0.337 0.000 1.138 481 F CA -0.434 57.429 58.000 -0.228 0.000 0.945 481 F CB 1.368 40.285 39.000 -0.139 0.000 1.181 481 F HN 0.140 nan 8.300 nan 0.000 0.435 482 F N 4.316 124.253 119.950 -0.022 0.000 2.420 482 F HA 0.645 5.172 4.527 0.000 0.000 0.342 482 F C -0.019 175.788 175.800 0.011 0.000 1.113 482 F CA -0.970 57.025 58.000 -0.009 0.000 1.059 482 F CB 1.234 40.197 39.000 -0.063 0.000 1.128 482 F HN 0.173 nan 8.300 nan 0.000 0.475 483 I N 2.926 123.595 120.570 0.164 0.000 2.468 483 I HA 0.246 4.416 4.170 0.000 0.000 0.285 483 I C -0.938 175.237 176.117 0.096 0.000 1.039 483 I CA -0.903 60.468 61.300 0.119 0.000 1.074 483 I CB 1.993 40.048 38.000 0.091 0.000 1.228 483 I HN 0.406 nan 8.210 nan 0.000 0.436 484 Q N 6.393 126.243 119.800 0.082 0.000 2.466 484 Q HA 0.801 5.142 4.340 0.000 0.000 0.242 484 Q C -1.303 174.728 176.000 0.052 0.000 1.046 484 Q CA -0.331 55.508 55.803 0.060 0.000 0.841 484 Q CB 1.281 30.046 28.738 0.045 0.000 1.193 484 Q HN 0.772 nan 8.270 nan 0.000 0.508 485 A N 1.936 124.788 122.820 0.054 0.000 2.586 485 A HA 0.609 4.929 4.320 0.000 0.000 0.291 485 A C -0.879 176.742 177.584 0.061 0.000 1.062 485 A CA -0.748 51.325 52.037 0.061 0.000 0.666 485 A CB 0.508 19.565 19.000 0.095 0.000 1.281 485 A HN 0.662 nan 8.150 nan 0.000 0.421 486 C N -0.053 119.291 119.300 0.074 0.000 2.580 486 C HA 0.633 5.093 4.460 0.000 0.000 0.371 486 C C 1.263 176.293 174.990 0.066 0.000 1.308 486 C CA -0.348 58.709 59.018 0.065 0.000 2.428 486 C CB 0.221 28.003 27.740 0.069 0.000 2.529 486 C HN 0.812 nan 8.230 nan 0.000 0.657 487 R N 0.813 121.342 120.500 0.047 0.000 2.637 487 R HA 0.474 4.814 4.340 0.000 0.000 0.446 487 R C 0.218 176.535 176.300 0.029 0.000 1.024 487 R CA 0.181 56.303 56.100 0.038 0.000 1.080 487 R CB 0.627 30.943 30.300 0.027 0.000 1.421 487 R HN 1.039 nan 8.270 nan 0.000 0.593 488 G N -0.012 108.808 108.800 0.033 0.000 2.356 488 G HA2 -0.063 3.897 3.960 0.000 0.000 0.288 488 G HA3 -0.063 3.897 3.960 0.000 0.000 0.288 488 G C -0.187 174.727 174.900 0.023 0.000 1.302 488 G CA -0.242 44.872 45.100 0.024 0.000 0.887 488 G HN -0.013 nan 8.290 nan 0.000 0.521 489 T N -1.756 112.807 114.554 0.015 0.000 3.296 489 T HA 0.502 4.852 4.350 0.000 0.000 0.285 489 T C 0.135 174.840 174.700 0.008 0.000 1.014 489 T CA 0.057 62.164 62.100 0.011 0.000 0.920 489 T CB 0.364 69.236 68.868 0.006 0.000 1.143 489 T HN 0.492 nan 8.240 nan 0.000 0.522 490 E N 1.272 121.477 120.200 0.009 0.000 2.277 490 E HA 0.563 4.913 4.350 0.000 0.000 0.274 490 E C -0.789 175.816 176.600 0.008 0.000 1.022 490 E CA -0.692 55.713 56.400 0.008 0.000 0.853 490 E CB 1.478 31.182 29.700 0.007 0.000 1.086 490 E HN 0.357 nan 8.360 nan 0.000 0.397 491 L N 2.088 123.315 121.223 0.007 0.000 2.313 491 L HA 0.280 4.620 4.340 0.000 0.000 0.283 491 L C -0.142 176.731 176.870 0.007 0.000 1.013 491 L CA -0.777 54.067 54.840 0.007 0.000 0.816 491 L CB 1.402 43.464 42.059 0.005 0.000 1.236 491 L HN 0.447 nan 8.230 nan 0.000 0.419 492 D N 2.709 123.114 120.400 0.007 0.000 2.316 492 D HA 0.031 4.672 4.640 0.000 0.000 0.245 492 D C 0.209 176.512 176.300 0.006 0.000 1.171 492 D CA -0.112 53.893 54.000 0.007 0.000 0.856 492 D CB 1.344 42.149 40.800 0.008 0.000 1.090 492 D HN 0.521 nan 8.370 nan 0.000 0.476 493 D N 2.859 123.262 120.400 0.005 0.000 2.194 493 D HA 0.080 4.720 4.640 0.000 0.000 0.204 493 D C 1.326 177.628 176.300 0.005 0.000 0.964 493 D CA 0.733 54.736 54.000 0.004 0.000 0.846 493 D CB 0.318 41.121 40.800 0.004 0.000 0.962 493 D HN 0.705 nan 8.370 nan 0.000 0.490 494 G N 0.620 109.423 108.800 0.005 0.000 2.592 494 G HA2 0.013 3.973 3.960 0.000 0.000 0.684 494 G HA3 0.013 3.973 3.960 0.000 0.000 0.684 494 G C -1.361 173.542 174.900 0.004 0.000 1.291 494 G CA -0.364 44.739 45.100 0.005 0.000 0.891 494 G HN 0.231 nan 8.290 nan 0.000 0.544 495 I N -0.294 120.278 120.570 0.004 0.000 2.842 495 I HA 0.694 4.864 4.170 0.000 0.000 0.297 495 I C -0.256 175.863 176.117 0.003 0.000 1.380 495 I CA 1.020 62.322 61.300 0.003 0.000 1.018 495 I CB 1.885 39.887 38.000 0.003 0.000 1.311 495 I HN 1.840 nan 8.210 nan 0.000 0.439 496 Q N 0.000 119.802 119.800 0.003 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 496 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 496 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481