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 3h3s_1_A DATA FIRST_RESID 363 DATA SEQUENCE GTHRFVQKVE EMVQNHMTYS LQDVGGDANW QLVVEEGEMK VYRREVEENG DATA SEQUENCE IVLDPLKATH AVKGVTGHEV CNYFWNVDVR NDWETTIENF HVVETLADNA DATA SEQUENCE IIIYQTHKRV WPASQRDVLY LSVIRKIPAL TENDPETWIV CNFSVDHDSA DATA SEQUENCE PLNNRCVRAK INVAMICQTL VSPPEGNQEI SRDNILCKIT YVANVNPGGW DATA SEQUENCE APASVLRAVA KREYPKFLKR FTSYVQEKTA GKPILF 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 363 G C 0.000 174.863 174.900 -0.061 0.000 0.946 363 G CA 0.000 45.101 45.100 0.002 0.000 0.502 364 T N -0.139 114.405 114.554 -0.016 0.000 3.040 364 T HA 0.211 4.555 4.350 -0.010 0.000 0.266 364 T C 0.651 175.348 174.700 -0.004 0.000 1.005 364 T CA 0.420 62.507 62.100 -0.021 0.000 0.906 364 T CB -0.346 68.535 68.868 0.022 0.000 1.082 364 T HN 0.861 nan 8.240 nan 0.000 0.531 365 H N 1.205 120.323 119.070 0.079 0.000 2.745 365 H HA 0.299 4.849 4.556 -0.010 0.000 0.373 365 H C 1.566 176.933 175.328 0.065 0.000 1.226 365 H CA -0.576 55.529 56.048 0.095 0.000 1.435 365 H CB 0.619 30.477 29.762 0.159 0.000 1.461 365 H HN 0.067 nan 8.280 nan 0.000 0.616 366 R N 0.267 120.858 120.500 0.152 0.000 2.285 366 R HA -0.036 4.298 4.340 -0.010 0.000 0.213 366 R C 0.079 176.289 176.300 -0.150 0.000 1.068 366 R CA 1.154 57.198 56.100 -0.094 0.000 1.004 366 R CB -0.167 29.977 30.300 -0.260 0.000 0.873 366 R HN 0.474 nan 8.270 nan 0.000 0.467 367 F N 1.185 121.353 119.950 0.363 0.000 2.641 367 F HA 0.113 4.633 4.527 -0.010 0.000 0.302 367 F C 1.971 177.903 175.800 0.220 0.000 1.098 367 F CA -0.521 57.691 58.000 0.353 0.000 1.318 367 F CB 0.604 39.885 39.000 0.468 0.000 1.035 367 F HN -0.146 nan 8.300 nan 0.000 0.551 368 V N -1.924 117.977 119.914 -0.021 0.000 2.332 368 V HA -0.261 3.853 4.120 -0.010 0.000 0.248 368 V C 2.243 178.371 176.094 0.056 0.000 1.055 368 V CA 1.610 63.852 62.300 -0.097 0.000 1.038 368 V CB -0.672 30.991 31.823 -0.267 0.000 0.651 368 V HN 0.218 nan 8.190 nan 0.000 0.450 369 Q N 0.786 120.616 119.800 0.050 0.000 2.079 369 Q HA -0.177 4.157 4.340 -0.010 0.000 0.200 369 Q C 2.273 178.321 176.000 0.080 0.000 0.974 369 Q CA 2.235 58.067 55.803 0.048 0.000 0.840 369 Q CB -0.472 28.281 28.738 0.025 0.000 0.898 369 Q HN 0.734 nan 8.270 nan 0.000 0.430 370 K N 0.761 121.254 120.400 0.156 0.000 2.057 370 K HA -0.062 4.252 4.320 -0.010 0.000 0.206 370 K C 2.000 178.635 176.600 0.059 0.000 1.050 370 K CA 0.882 57.242 56.287 0.122 0.000 0.935 370 K CB -0.504 32.166 32.500 0.282 0.000 0.715 370 K HN -0.018 nan 8.250 nan 0.000 0.439 371 V N 1.676 121.747 119.914 0.262 0.000 2.282 371 V HA -0.248 3.866 4.120 -0.010 0.000 0.249 371 V C 2.299 178.477 176.094 0.140 0.000 1.057 371 V CA 2.167 64.643 62.300 0.294 0.000 1.032 371 V CB -0.497 31.560 31.823 0.389 0.000 0.645 371 V HN 0.396 nan 8.190 nan 0.000 0.447 372 E N -0.310 119.948 120.200 0.097 0.000 2.110 372 E HA -0.238 4.106 4.350 -0.010 0.000 0.193 372 E C 2.208 178.823 176.600 0.026 0.000 0.988 372 E CA 1.411 57.843 56.400 0.053 0.000 0.804 372 E CB -0.251 29.468 29.700 0.033 0.000 0.745 372 E HN 0.776 nan 8.360 nan 0.000 0.458 373 E N -0.011 120.190 120.200 0.002 0.000 2.051 373 E HA -0.172 4.172 4.350 -0.010 0.000 0.192 373 E C 1.927 178.495 176.600 -0.054 0.000 0.991 373 E CA 0.967 57.350 56.400 -0.028 0.000 0.799 373 E CB 0.085 29.756 29.700 -0.047 0.000 0.748 373 E HN 0.065 nan 8.360 nan 0.000 0.449 374 M N 0.504 120.043 119.600 -0.102 0.000 2.086 374 M HA -0.121 4.353 4.480 -0.010 0.000 0.261 374 M C 2.454 178.798 176.300 0.073 0.000 1.067 374 M CA 0.875 56.108 55.300 -0.112 0.000 1.116 374 M CB -0.868 31.558 32.600 -0.291 0.000 1.348 374 M HN 0.104 nan 8.290 nan 0.000 0.407 375 V N 0.294 120.279 119.914 0.117 0.000 2.343 375 V HA -0.267 3.847 4.120 -0.010 0.000 0.247 375 V C 2.536 178.691 176.094 0.101 0.000 1.051 375 V CA 1.916 64.306 62.300 0.151 0.000 1.036 375 V CB -0.764 31.124 31.823 0.109 0.000 0.654 375 V HN 0.431 nan 8.190 nan 0.000 0.451 376 Q N 0.549 120.378 119.800 0.048 0.000 2.124 376 Q HA -0.166 4.167 4.340 -0.010 0.000 0.202 376 Q C 1.981 178.001 176.000 0.033 0.000 0.977 376 Q CA 1.871 57.689 55.803 0.026 0.000 0.850 376 Q CB -0.413 28.332 28.738 0.011 0.000 0.901 376 Q HN 0.621 nan 8.270 nan 0.000 0.429 377 N N -0.531 118.185 118.700 0.027 0.000 2.142 377 N HA -0.140 4.594 4.740 -0.010 0.000 0.186 377 N C 1.572 177.108 175.510 0.044 0.000 1.023 377 N CA 1.300 54.395 53.050 0.076 0.000 0.852 377 N CB -0.403 38.045 38.487 -0.064 0.000 0.998 377 N HN 0.427 nan 8.380 nan 0.000 0.424 378 H N 0.211 119.339 119.070 0.097 0.000 2.353 378 H HA 0.035 4.585 4.556 -0.010 0.000 0.300 378 H C 1.858 177.208 175.328 0.037 0.000 1.090 378 H CA 0.944 57.035 56.048 0.072 0.000 1.327 378 H CB 0.024 29.821 29.762 0.057 0.000 1.383 378 H HN 0.163 nan 8.280 nan 0.000 0.508 379 M N 0.311 119.984 119.600 0.122 0.000 2.213 379 M HA -0.098 4.376 4.480 -0.010 0.000 0.263 379 M C 2.316 178.597 176.300 -0.032 0.000 1.062 379 M CA 1.585 56.907 55.300 0.038 0.000 1.105 379 M CB -1.031 31.576 32.600 0.012 0.000 1.385 379 M HN 0.404 nan 8.290 nan 0.000 0.417 380 T N -2.699 111.805 114.554 -0.084 0.000 2.925 380 T HA -0.021 4.323 4.350 -0.010 0.000 0.245 380 T C 1.815 176.325 174.700 -0.316 0.000 1.025 380 T CA 0.501 62.444 62.100 -0.261 0.000 1.149 380 T CB -0.574 68.030 68.868 -0.439 0.000 0.866 380 T HN 0.217 nan 8.240 nan 0.000 0.437 381 Y N 1.863 122.145 120.300 -0.030 0.000 2.314 381 Y HA 0.306 4.850 4.550 -0.010 0.000 0.294 381 Y C 3.101 178.990 175.900 -0.018 0.000 1.119 381 Y CA 0.797 58.882 58.100 -0.027 0.000 1.179 381 Y CB -0.194 38.244 38.460 -0.037 0.000 1.025 381 Y HN 0.212 nan 8.280 nan 0.000 0.541 382 S N -0.233 115.561 115.700 0.157 0.000 2.470 382 S HA 0.010 4.474 4.470 -0.010 0.000 0.225 382 S C 1.751 176.357 174.600 0.010 0.000 1.006 382 S CA 0.602 58.875 58.200 0.120 0.000 0.934 382 S CB -0.206 63.164 63.200 0.282 0.000 0.778 382 S HN 0.339 nan 8.310 nan 0.000 0.517 383 L N 1.084 122.305 121.223 -0.003 0.000 2.492 383 L HA 0.144 4.478 4.340 -0.010 0.000 0.223 383 L C 1.177 177.996 176.870 -0.085 0.000 1.132 383 L CA 0.143 54.958 54.840 -0.041 0.000 0.850 383 L CB -0.219 41.824 42.059 -0.027 0.000 0.966 383 L HN 0.328 nan 8.230 nan 0.000 0.454 384 Q N 1.308 121.051 119.800 -0.095 0.000 2.315 384 Q HA -0.095 4.239 4.340 -0.010 0.000 0.289 384 Q C -0.110 175.776 176.000 -0.190 0.000 1.044 384 Q CA -0.051 55.681 55.803 -0.119 0.000 0.920 384 Q CB 0.612 29.299 28.738 -0.085 0.000 1.214 384 Q HN 0.010 nan 8.270 nan 0.000 0.392 385 D N 2.726 123.024 120.400 -0.170 0.000 2.458 385 D HA -0.008 4.626 4.640 -0.010 0.000 0.243 385 D C -0.215 175.899 176.300 -0.309 0.000 1.146 385 D CA 0.193 54.065 54.000 -0.213 0.000 0.877 385 D CB 1.251 41.970 40.800 -0.135 0.000 1.176 385 D HN 0.354 nan 8.370 nan 0.000 0.461 386 V N 3.638 123.260 119.914 -0.487 0.000 3.477 386 V HA 0.172 4.286 4.120 -0.010 0.000 0.297 386 V C 1.954 177.725 176.094 -0.538 0.000 1.433 386 V CA 0.653 62.539 62.300 -0.690 0.000 1.052 386 V CB 0.851 31.913 31.823 -1.268 0.000 0.895 386 V HN 0.731 nan 8.190 nan 0.000 0.438 387 G N 0.645 109.221 108.800 -0.375 0.000 2.408 387 G HA2 -0.111 3.842 3.960 -0.010 0.000 0.217 387 G HA3 -0.111 3.842 3.960 -0.010 0.000 0.217 387 G C 1.346 176.250 174.900 0.007 0.000 1.150 387 G CA 0.971 46.011 45.100 -0.100 0.000 0.776 387 G HN 0.606 nan 8.290 nan 0.000 0.542 388 G N -0.622 108.161 108.800 -0.027 0.000 3.434 388 G HA2 0.227 4.181 3.960 -0.010 0.000 0.258 388 G HA3 0.227 4.181 3.960 -0.010 0.000 0.258 388 G C -0.357 174.560 174.900 0.029 0.000 1.128 388 G CA -0.092 45.017 45.100 0.014 0.000 0.792 388 G HN 0.270 nan 8.290 nan 0.000 0.539 389 D N 1.013 121.432 120.400 0.031 0.000 2.359 389 D HA 0.457 5.090 4.640 -0.010 0.000 0.230 389 D C 1.267 177.680 176.300 0.188 0.000 1.118 389 D CA -0.379 53.684 54.000 0.105 0.000 0.844 389 D CB 1.585 42.455 40.800 0.116 0.000 1.059 389 D HN 0.002 nan 8.370 nan 0.000 0.493 390 A N 4.063 126.965 122.820 0.136 0.000 2.167 390 A HA -0.092 4.222 4.320 -0.010 0.000 0.214 390 A C 1.671 179.318 177.584 0.105 0.000 1.151 390 A CA 0.539 52.645 52.037 0.115 0.000 0.735 390 A CB -0.451 18.591 19.000 0.071 0.000 0.802 390 A HN 0.716 nan 8.150 nan 0.000 0.467 391 N N -1.674 117.099 118.700 0.121 0.000 2.443 391 N HA -0.093 4.641 4.740 -0.010 0.000 0.184 391 N C -0.320 175.119 175.510 -0.119 0.000 1.037 391 N CA 0.579 53.625 53.050 -0.007 0.000 0.896 391 N CB -0.004 38.465 38.487 -0.030 0.000 0.959 391 N HN 0.663 nan 8.380 nan 0.000 0.442 392 W N 0.838 122.154 121.300 0.026 0.000 2.639 392 W HA 0.442 5.095 4.660 -0.011 0.000 0.347 392 W C -0.077 176.508 176.519 0.109 0.000 1.067 392 W CA -0.661 56.721 57.345 0.061 0.000 1.218 392 W CB 0.998 30.477 29.460 0.031 0.000 1.393 392 W HN -0.231 nan 8.180 nan 0.000 0.557 393 Q N 2.366 122.379 119.800 0.354 0.000 2.340 393 Q HA 0.408 4.742 4.340 -0.010 0.000 0.268 393 Q C -1.283 174.880 176.000 0.271 0.000 1.031 393 Q CA -1.119 54.833 55.803 0.249 0.000 0.804 393 Q CB 1.769 30.578 28.738 0.119 0.000 1.286 393 Q HN 0.532 nan 8.270 nan 0.000 0.448 394 L N 6.245 127.566 121.223 0.163 0.000 2.515 394 L HA 0.082 4.416 4.340 -0.010 0.000 0.281 394 L C 0.291 177.103 176.870 -0.097 0.000 1.131 394 L CA 0.575 55.327 54.840 -0.147 0.000 0.905 394 L CB 0.818 42.766 42.059 -0.185 0.000 1.246 394 L HN 0.686 nan 8.230 nan 0.000 0.463 395 V N 3.299 123.156 119.914 -0.094 0.000 3.307 395 V HA 0.328 4.442 4.120 -0.010 0.000 0.253 395 V C 0.474 176.536 176.094 -0.054 0.000 1.149 395 V CA 0.295 62.574 62.300 -0.035 0.000 1.112 395 V CB 0.252 32.085 31.823 0.017 0.000 0.777 395 V HN 0.370 nan 8.190 nan 0.000 0.464 396 V N 1.175 121.025 119.914 -0.106 0.000 2.623 396 V HA 0.589 4.703 4.120 -0.010 0.000 0.304 396 V C -0.902 175.107 176.094 -0.142 0.000 1.054 396 V CA -0.448 61.800 62.300 -0.088 0.000 0.882 396 V CB 1.925 33.722 31.823 -0.044 0.000 1.002 396 V HN 0.558 nan 8.190 nan 0.000 0.424 397 E N 3.528 123.662 120.200 -0.110 0.000 2.272 397 E HA 0.695 5.039 4.350 -0.010 0.000 0.269 397 E C -1.304 175.243 176.600 -0.089 0.000 0.877 397 E CA -0.548 55.781 56.400 -0.117 0.000 0.755 397 E CB 2.335 31.975 29.700 -0.099 0.000 1.192 397 E HN 0.806 nan 8.360 nan 0.000 0.422 398 E N 3.707 123.844 120.200 -0.104 0.000 2.531 398 E HA 0.365 4.709 4.350 -0.010 0.000 0.323 398 E C 0.090 176.639 176.600 -0.085 0.000 0.908 398 E CA 0.251 56.603 56.400 -0.080 0.000 0.792 398 E CB 0.685 30.341 29.700 -0.074 0.000 1.360 398 E HN 0.828 nan 8.360 nan 0.000 0.394 399 G N 4.426 113.200 108.800 -0.043 0.000 2.622 399 G HA2 -0.360 3.594 3.960 -0.010 0.000 0.307 399 G HA3 -0.360 3.594 3.960 -0.010 0.000 0.307 399 G C 0.630 175.524 174.900 -0.010 0.000 1.226 399 G CA 0.512 45.604 45.100 -0.013 0.000 0.997 399 G HN 0.597 nan 8.290 nan 0.000 0.551 400 E N 0.715 120.943 120.200 0.047 0.000 2.489 400 E HA 0.154 4.498 4.350 -0.010 0.000 0.193 400 E C 1.420 178.004 176.600 -0.027 0.000 1.057 400 E CA 0.088 56.543 56.400 0.091 0.000 0.866 400 E CB 0.086 29.909 29.700 0.205 0.000 0.916 400 E HN 0.497 nan 8.360 nan 0.000 0.500 401 M N 1.259 120.665 119.600 -0.324 0.000 2.180 401 M HA 0.151 4.625 4.480 -0.010 0.000 0.358 401 M C -0.808 175.346 176.300 -0.242 0.000 1.233 401 M CA 0.161 55.145 55.300 -0.527 0.000 1.114 401 M CB 0.505 32.655 32.600 -0.751 0.000 1.594 401 M HN -0.342 nan 8.290 nan 0.000 0.467 402 K N 3.944 124.244 120.400 -0.167 0.000 2.443 402 K HA 0.607 4.921 4.320 -0.010 0.000 0.252 402 K C -1.701 174.783 176.600 -0.193 0.000 0.933 402 K CA -0.836 55.327 56.287 -0.208 0.000 0.792 402 K CB 2.665 35.051 32.500 -0.189 0.000 1.185 402 K HN 0.470 nan 8.250 nan 0.000 0.425 403 V N 3.614 123.370 119.914 -0.264 0.000 2.448 403 V HA 0.441 4.555 4.120 -0.010 0.000 0.295 403 V C -1.131 174.842 176.094 -0.202 0.000 1.025 403 V CA -0.855 61.384 62.300 -0.102 0.000 0.859 403 V CB 0.672 32.490 31.823 -0.007 0.000 0.988 403 V HN 0.616 nan 8.190 nan 0.000 0.431 404 Y N 3.797 124.163 120.300 0.111 0.000 2.509 404 Y HA 0.842 5.386 4.550 -0.010 0.000 0.341 404 Y C 0.263 176.367 175.900 0.340 0.000 1.038 404 Y CA -0.868 57.363 58.100 0.218 0.000 1.089 404 Y CB 1.914 40.513 38.460 0.232 0.000 1.241 404 Y HN 0.585 nan 8.280 nan 0.000 0.468 405 R N 2.236 123.026 120.500 0.484 0.000 2.774 405 R HA 0.560 4.894 4.340 -0.010 0.000 0.272 405 R C -1.900 174.342 176.300 -0.097 0.000 1.000 405 R CA -0.957 55.294 56.100 0.251 0.000 0.906 405 R CB 2.256 32.615 30.300 0.098 0.000 1.227 405 R HN 0.932 nan 8.270 nan 0.000 0.468 406 R N 1.923 122.062 120.500 -0.601 0.000 2.387 406 R HA 0.267 4.601 4.340 -0.010 0.000 0.314 406 R C -0.852 175.208 176.300 -0.401 0.000 0.958 406 R CA -0.404 55.219 56.100 -0.795 0.000 0.846 406 R CB 1.196 30.650 30.300 -1.410 0.000 1.147 406 R HN 0.652 nan 8.270 nan 0.000 0.447 407 E N 3.031 123.072 120.200 -0.265 0.000 2.180 407 E HA 0.205 4.549 4.350 -0.010 0.000 0.283 407 E C -1.013 175.488 176.600 -0.164 0.000 1.061 407 E CA -0.254 56.043 56.400 -0.171 0.000 0.861 407 E CB 1.634 31.266 29.700 -0.114 0.000 1.056 407 E HN 0.202 nan 8.360 nan 0.000 0.407 408 V N 3.689 123.516 119.914 -0.144 0.000 2.668 408 V HA 0.228 4.342 4.120 -0.010 0.000 0.304 408 V C -0.752 175.286 176.094 -0.093 0.000 1.071 408 V CA -0.845 61.383 62.300 -0.120 0.000 0.894 408 V CB 1.930 33.674 31.823 -0.132 0.000 1.008 408 V HN 0.728 nan 8.190 nan 0.000 0.425 409 E N 3.071 123.230 120.200 -0.069 0.000 2.343 409 E HA 0.802 5.146 4.350 -0.010 0.000 0.270 409 E C -1.239 175.344 176.600 -0.029 0.000 0.895 409 E CA -0.883 55.486 56.400 -0.052 0.000 0.767 409 E CB 2.429 32.105 29.700 -0.041 0.000 1.248 409 E HN 0.584 nan 8.360 nan 0.000 0.440 410 E N 1.297 121.488 120.200 -0.015 0.000 2.246 410 E HA 0.356 4.699 4.350 -0.010 0.000 0.266 410 E C -0.974 175.639 176.600 0.022 0.000 0.880 410 E CA -0.981 55.419 56.400 -0.001 0.000 0.762 410 E CB 1.303 31.000 29.700 -0.005 0.000 1.180 410 E HN 0.747 nan 8.360 nan 0.000 0.416 411 N N 1.794 120.510 118.700 0.028 0.000 2.708 411 N HA -0.279 4.455 4.740 -0.010 0.000 0.249 411 N C 0.680 176.245 175.510 0.091 0.000 1.097 411 N CA 0.392 53.468 53.050 0.044 0.000 0.710 411 N CB -0.705 37.806 38.487 0.040 0.000 1.032 411 N HN 0.972 nan 8.380 nan 0.000 0.551 412 G N -1.060 107.802 108.800 0.104 0.000 2.184 412 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.264 412 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.264 412 G C 0.147 175.178 174.900 0.218 0.000 0.975 412 G CA 0.547 45.774 45.100 0.212 0.000 0.642 412 G HN 0.485 nan 8.290 nan 0.000 0.536 413 I N 1.180 121.804 120.570 0.089 0.000 2.331 413 I HA 0.397 4.561 4.170 -0.010 0.000 0.292 413 I C 0.736 176.791 176.117 -0.103 0.000 0.998 413 I CA -0.975 60.309 61.300 -0.026 0.000 1.267 413 I CB 1.792 39.795 38.000 0.004 0.000 1.386 413 I HN -0.111 nan 8.210 nan 0.000 0.476 414 V N 7.729 127.518 119.914 -0.209 0.000 2.508 414 V HA 0.116 4.230 4.120 -0.010 0.000 0.281 414 V C 0.840 176.842 176.094 -0.153 0.000 1.041 414 V CA 0.152 62.336 62.300 -0.194 0.000 1.016 414 V CB 1.145 32.806 31.823 -0.271 0.000 0.984 414 V HN 0.644 nan 8.190 nan 0.000 0.478 415 L N 2.154 123.313 121.223 -0.105 0.000 2.966 415 L HA 0.292 4.626 4.340 -0.010 0.000 0.262 415 L C 0.125 176.957 176.870 -0.064 0.000 1.165 415 L CA -0.336 54.464 54.840 -0.068 0.000 0.978 415 L CB 0.341 42.367 42.059 -0.055 0.000 1.337 415 L HN 0.562 nan 8.230 nan 0.000 0.563 416 D N 3.314 123.662 120.400 -0.087 0.000 3.941 416 D HA -0.052 4.582 4.640 -0.010 0.000 0.225 416 D C -2.097 174.156 176.300 -0.077 0.000 1.298 416 D CA 0.025 53.962 54.000 -0.107 0.000 0.835 416 D CB 0.009 40.759 40.800 -0.084 0.000 1.205 416 D HN 0.041 nan 8.370 nan 0.000 0.644 417 P HA 0.021 nan 4.420 nan 0.000 0.264 417 P C -0.171 177.168 177.300 0.064 0.000 1.183 417 P CA -0.103 62.988 63.100 -0.014 0.000 0.763 417 P CB 0.521 32.203 31.700 -0.031 0.000 0.807 418 L N 3.330 124.631 121.223 0.131 0.000 2.341 418 L HA 0.579 4.913 4.340 -0.010 0.000 0.278 418 L C -0.310 176.689 176.870 0.215 0.000 1.005 418 L CA -0.539 54.385 54.840 0.141 0.000 0.818 418 L CB 1.414 43.347 42.059 -0.210 0.000 1.259 418 L HN 0.182 nan 8.230 nan 0.000 0.418 419 K N 4.326 124.908 120.400 0.302 0.000 2.471 419 K HA 0.834 5.148 4.320 -0.010 0.000 0.252 419 K C -1.678 175.053 176.600 0.217 0.000 0.938 419 K CA -0.504 55.854 56.287 0.118 0.000 0.796 419 K CB 1.867 34.235 32.500 -0.220 0.000 1.161 419 K HN 0.692 nan 8.250 nan 0.000 0.425 420 A N 2.059 125.005 122.820 0.209 0.000 2.374 420 A HA 0.706 5.020 4.320 -0.010 0.000 0.317 420 A C -0.742 176.944 177.584 0.171 0.000 1.094 420 A CA -0.675 51.486 52.037 0.206 0.000 0.765 420 A CB 1.478 20.588 19.000 0.184 0.000 1.268 420 A HN 0.756 nan 8.150 nan 0.000 0.438 421 T N -0.847 113.798 114.554 0.152 0.000 2.893 421 T HA 0.772 5.116 4.350 -0.010 0.000 0.291 421 T C -0.774 174.003 174.700 0.127 0.000 1.028 421 T CA -0.517 61.660 62.100 0.130 0.000 0.995 421 T CB 1.581 70.525 68.868 0.127 0.000 1.051 421 T HN 0.862 nan 8.240 nan 0.000 0.470 422 H N 0.059 119.139 119.070 0.016 0.000 2.990 422 H HA 0.762 5.312 4.556 -0.010 0.000 0.336 422 H C -1.701 173.619 175.328 -0.013 0.000 1.306 422 H CA -0.425 55.615 56.048 -0.013 0.000 1.118 422 H CB 1.926 31.661 29.762 -0.046 0.000 1.856 422 H HN 1.131 nan 8.280 nan 0.000 0.538 423 A N 1.979 124.896 122.820 0.162 0.000 2.408 423 A HA 0.596 4.910 4.320 -0.010 0.000 0.295 423 A C -1.551 175.893 177.584 -0.234 0.000 1.040 423 A CA -0.458 51.555 52.037 -0.039 0.000 0.707 423 A CB 1.082 20.101 19.000 0.032 0.000 1.235 423 A HN 0.283 nan 8.150 nan 0.000 0.418 424 V N 3.035 122.790 119.914 -0.265 0.000 2.407 424 V HA 0.336 4.450 4.120 -0.010 0.000 0.291 424 V C 0.227 176.209 176.094 -0.186 0.000 1.018 424 V CA -0.695 61.414 62.300 -0.318 0.000 0.842 424 V CB 1.581 33.161 31.823 -0.406 0.000 0.996 424 V HN 0.943 nan 8.190 nan 0.000 0.426 425 K N 2.945 123.256 120.400 -0.149 0.000 2.326 425 K HA 0.480 4.793 4.320 -0.010 0.000 0.275 425 K C 1.152 177.676 176.600 -0.126 0.000 1.018 425 K CA 1.079 57.301 56.287 -0.108 0.000 0.962 425 K CB 0.659 33.110 32.500 -0.081 0.000 0.953 425 K HN 1.073 nan 8.250 nan 0.000 0.475 426 G N 1.427 110.162 108.800 -0.110 0.000 2.157 426 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.248 426 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.248 426 G C -0.343 174.463 174.900 -0.157 0.000 0.979 426 G CA 0.177 45.202 45.100 -0.124 0.000 0.650 426 G HN 0.850 nan 8.290 nan 0.000 0.529 427 V N -2.101 117.717 119.914 -0.159 0.000 3.040 427 V HA 0.971 5.085 4.120 -0.010 0.000 0.312 427 V C 0.236 176.252 176.094 -0.131 0.000 1.115 427 V CA 0.106 62.299 62.300 -0.179 0.000 0.998 427 V CB 1.688 33.377 31.823 -0.223 0.000 1.042 427 V HN 1.234 nan 8.190 nan 0.000 0.433 428 T N -0.239 114.238 114.554 -0.129 0.000 2.927 428 T HA 0.606 4.950 4.350 -0.010 0.000 0.281 428 T C 1.273 175.969 174.700 -0.007 0.000 0.998 428 T CA 0.106 62.174 62.100 -0.054 0.000 1.019 428 T CB 1.299 70.117 68.868 -0.083 0.000 1.061 428 T HN 1.412 nan 8.240 nan 0.000 0.518 429 G N -0.997 107.851 108.800 0.080 0.000 2.422 429 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.218 429 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.218 429 G C 1.277 176.177 174.900 -0.000 0.000 1.140 429 G CA 0.920 46.089 45.100 0.116 0.000 0.775 429 G HN 1.039 nan 8.290 nan 0.000 0.545 430 H N 0.207 119.043 119.070 -0.391 0.000 2.319 430 H HA -0.040 4.510 4.556 -0.010 0.000 0.299 430 H C 2.549 177.592 175.328 -0.476 0.000 1.092 430 H CA 1.531 56.956 56.048 -1.037 0.000 1.302 430 H CB 0.207 29.405 29.762 -0.940 0.000 1.373 430 H HN 0.444 nan 8.280 nan 0.000 0.497 431 E N -0.249 119.882 120.200 -0.116 0.000 2.047 431 E HA -0.135 4.209 4.350 -0.010 0.000 0.191 431 E C 2.436 179.140 176.600 0.173 0.000 0.987 431 E CA 1.158 57.553 56.400 -0.007 0.000 0.799 431 E CB 0.152 29.814 29.700 -0.063 0.000 0.752 431 E HN 0.252 nan 8.360 nan 0.000 0.449 432 V N 0.773 120.740 119.914 0.088 0.000 2.287 432 V HA -0.339 3.774 4.120 -0.010 0.000 0.248 432 V C 2.381 178.716 176.094 0.401 0.000 1.053 432 V CA 1.619 64.028 62.300 0.183 0.000 1.027 432 V CB -0.434 31.443 31.823 0.089 0.000 0.646 432 V HN 0.492 nan 8.190 nan 0.000 0.447 433 C N -0.158 119.317 119.300 0.292 0.000 2.440 433 C HA -0.125 4.329 4.460 -0.010 0.000 0.278 433 C C 2.578 177.825 174.990 0.428 0.000 1.295 433 C CA 1.208 60.454 59.018 0.380 0.000 1.738 433 C CB -1.659 26.279 27.740 0.330 0.000 1.987 433 C HN 0.655 nan 8.230 nan 0.000 0.492 434 N N -0.449 118.420 118.700 0.281 0.000 2.043 434 N HA -0.191 4.542 4.740 -0.010 0.000 0.193 434 N C 1.532 177.233 175.510 0.318 0.000 1.037 434 N CA 1.643 54.838 53.050 0.242 0.000 0.851 434 N CB -0.300 38.199 38.487 0.020 0.000 1.027 434 N HN 0.558 nan 8.380 nan 0.000 0.422 435 Y N -0.129 120.387 120.300 0.360 0.000 2.224 435 Y HA -0.192 4.352 4.550 -0.011 0.000 0.289 435 Y C 2.099 178.406 175.900 0.679 0.000 1.146 435 Y CA 1.075 59.464 58.100 0.482 0.000 1.182 435 Y CB -0.345 38.324 38.460 0.349 0.000 0.983 435 Y HN 0.119 nan 8.280 nan 0.000 0.524 436 F N -1.322 118.993 119.950 0.608 0.000 2.206 436 F HA -0.182 4.339 4.527 -0.009 0.000 0.298 436 F C 1.986 178.019 175.800 0.388 0.000 1.090 436 F CA 1.087 59.227 58.000 0.234 0.000 1.323 436 F CB -0.609 38.416 39.000 0.042 0.000 1.028 436 F HN 0.173 nan 8.300 nan 0.000 0.492 437 W N 1.344 122.766 121.300 0.202 0.000 2.494 437 W HA 0.055 4.710 4.660 -0.008 0.000 0.286 437 W C 0.779 177.322 176.519 0.039 0.000 1.218 437 W CA 0.629 58.006 57.345 0.054 0.000 1.313 437 W CB -0.546 29.002 29.460 0.147 0.000 1.105 437 W HN -0.123 nan 8.180 nan 0.000 0.561 438 N N 1.221 120.023 118.700 0.169 0.000 2.423 438 N HA -0.074 4.659 4.740 -0.010 0.000 0.275 438 N C 1.220 176.639 175.510 -0.152 0.000 1.283 438 N CA 0.854 53.878 53.050 -0.044 0.000 0.932 438 N CB 1.018 39.563 38.487 0.097 0.000 1.185 438 N HN 0.161 nan 8.380 nan 0.000 0.483 439 V N 0.480 120.182 119.914 -0.353 0.000 2.720 439 V HA -0.117 3.997 4.120 -0.010 0.000 0.256 439 V C 1.170 177.244 176.094 -0.033 0.000 1.082 439 V CA 1.513 63.666 62.300 -0.246 0.000 1.101 439 V CB -0.312 31.381 31.823 -0.217 0.000 0.693 439 V HN 0.460 nan 8.190 nan 0.000 0.479 440 D N 1.175 121.564 120.400 -0.019 0.000 2.350 440 D HA -0.039 4.595 4.640 -0.010 0.000 0.216 440 D C 1.844 178.190 176.300 0.076 0.000 0.968 440 D CA 1.809 55.830 54.000 0.036 0.000 0.894 440 D CB 0.539 41.354 40.800 0.025 0.000 0.909 440 D HN 0.711 nan 8.370 nan 0.000 0.520 441 V N -1.834 118.147 119.914 0.111 0.000 3.477 441 V HA 0.268 4.382 4.120 -0.010 0.000 0.297 441 V C 1.934 178.050 176.094 0.037 0.000 1.433 441 V CA -0.313 62.105 62.300 0.197 0.000 1.052 441 V CB 0.501 32.615 31.823 0.484 0.000 0.895 441 V HN -0.176 nan 8.190 nan 0.000 0.438 442 R N 2.589 123.015 120.500 -0.125 0.000 2.096 442 R HA -0.149 4.185 4.340 -0.010 0.000 0.240 442 R C 1.687 177.561 176.300 -0.710 0.000 1.139 442 R CA 2.828 58.594 56.100 -0.557 0.000 0.952 442 R CB -1.022 28.877 30.300 -0.667 0.000 0.854 442 R HN 0.697 nan 8.270 nan 0.000 0.436 443 N N -0.221 118.297 118.700 -0.302 0.000 2.515 443 N HA -0.067 4.667 4.740 -0.010 0.000 0.185 443 N C 0.431 175.801 175.510 -0.233 0.000 1.109 443 N CA 0.532 53.438 53.050 -0.240 0.000 0.903 443 N CB 0.098 38.537 38.487 -0.080 0.000 0.969 443 N HN 0.259 nan 8.380 nan 0.000 0.450 444 D N -0.266 119.989 120.400 -0.242 0.000 2.269 444 D HA -0.098 4.536 4.640 -0.010 0.000 0.208 444 D C 1.344 177.485 176.300 -0.265 0.000 0.963 444 D CA 0.774 54.644 54.000 -0.217 0.000 0.864 444 D CB 0.091 40.752 40.800 -0.232 0.000 0.936 444 D HN 0.603 nan 8.370 nan 0.000 0.505 445 W N -0.155 120.978 121.300 -0.279 0.000 2.977 445 W HA 0.248 4.904 4.660 -0.007 0.000 0.236 445 W C 0.159 176.681 176.519 0.006 0.000 1.053 445 W CA -0.424 56.829 57.345 -0.154 0.000 1.375 445 W CB -0.031 29.360 29.460 -0.115 0.000 0.814 445 W HN -0.248 nan 8.180 nan 0.000 0.713 446 E N 3.042 122.841 120.200 -0.667 0.000 2.316 446 E HA 0.171 4.515 4.350 -0.010 0.000 0.275 446 E C 0.794 177.238 176.600 -0.259 0.000 1.029 446 E CA 1.039 57.083 56.400 -0.594 0.000 0.871 446 E CB 1.469 30.499 29.700 -1.117 0.000 1.022 446 E HN 0.139 nan 8.360 nan 0.000 0.418 447 T N -0.719 113.769 114.554 -0.110 0.000 3.043 447 T HA 0.038 4.382 4.350 -0.010 0.000 0.272 447 T C 1.040 175.679 174.700 -0.101 0.000 0.990 447 T CA 0.312 62.364 62.100 -0.080 0.000 0.897 447 T CB -0.128 68.737 68.868 -0.006 0.000 1.111 447 T HN 0.425 nan 8.240 nan 0.000 0.529 448 T N -0.314 114.161 114.554 -0.132 0.000 3.092 448 T HA 0.490 4.834 4.350 -0.010 0.000 0.258 448 T C 0.361 174.961 174.700 -0.167 0.000 1.031 448 T CA -0.478 61.560 62.100 -0.102 0.000 0.925 448 T CB -0.389 68.448 68.868 -0.051 0.000 1.036 448 T HN 0.401 nan 8.240 nan 0.000 0.544 449 I N 1.368 121.765 120.570 -0.288 0.000 2.437 449 I HA 0.389 4.553 4.170 -0.010 0.000 0.298 449 I C 1.347 177.317 176.117 -0.246 0.000 0.984 449 I CA -0.675 60.370 61.300 -0.425 0.000 1.214 449 I CB 2.300 40.051 38.000 -0.415 0.000 1.365 449 I HN 0.137 nan 8.210 nan 0.000 0.469 450 E N 4.406 124.469 120.200 -0.228 0.000 2.065 450 E HA 0.100 4.444 4.350 -0.010 0.000 0.191 450 E C 0.022 176.559 176.600 -0.106 0.000 0.960 450 E CA 0.564 56.883 56.400 -0.134 0.000 0.824 450 E CB 0.559 30.197 29.700 -0.104 0.000 0.793 450 E HN 0.580 nan 8.360 nan 0.000 0.459 451 N N -0.666 117.974 118.700 -0.100 0.000 2.329 451 N HA 0.292 5.026 4.740 -0.010 0.000 0.282 451 N C -1.435 174.073 175.510 -0.002 0.000 1.198 451 N CA -0.421 52.592 53.050 -0.061 0.000 0.790 451 N CB 2.101 40.575 38.487 -0.022 0.000 1.579 451 N HN 0.067 nan 8.380 nan 0.000 0.475 452 F N -0.763 119.118 119.950 -0.116 0.000 2.662 452 F HA 0.644 5.167 4.527 -0.008 0.000 0.312 452 F C -1.014 174.787 175.800 0.000 0.000 1.113 452 F CA -0.786 57.135 58.000 -0.133 0.000 0.951 452 F CB 1.736 40.592 39.000 -0.240 0.000 1.344 452 F HN 0.428 nan 8.300 nan 0.000 0.462 453 H N -0.444 118.636 119.070 0.016 0.000 3.042 453 H HA 0.585 5.136 4.556 -0.009 0.000 0.346 453 H C -2.051 173.294 175.328 0.028 0.000 1.294 453 H CA -1.080 54.899 56.048 -0.115 0.000 1.141 453 H CB 1.185 30.858 29.762 -0.148 0.000 1.872 453 H HN 0.715 nan 8.280 nan 0.000 0.541 454 V N 2.834 122.778 119.914 0.050 0.000 2.455 454 V HA 0.001 4.115 4.120 -0.010 0.000 0.273 454 V C 1.405 177.487 176.094 -0.020 0.000 1.045 454 V CA -0.264 62.001 62.300 -0.059 0.000 0.976 454 V CB 0.861 32.650 31.823 -0.056 0.000 0.993 454 V HN 0.664 nan 8.190 nan 0.000 0.475 455 V N 3.588 123.404 119.914 -0.164 0.000 2.407 455 V HA 0.049 4.163 4.120 -0.010 0.000 0.245 455 V C 0.808 176.775 176.094 -0.211 0.000 1.041 455 V CA 1.396 63.571 62.300 -0.209 0.000 1.040 455 V CB -0.160 31.403 31.823 -0.433 0.000 0.671 455 V HN 0.987 nan 8.190 nan 0.000 0.455 456 E N -1.362 118.734 120.200 -0.173 0.000 2.375 456 E HA 0.312 4.656 4.350 -0.010 0.000 0.280 456 E C -1.468 175.109 176.600 -0.038 0.000 0.972 456 E CA -0.467 55.897 56.400 -0.061 0.000 0.782 456 E CB 2.159 31.876 29.700 0.029 0.000 1.229 456 E HN 0.125 nan 8.360 nan 0.000 0.439 457 T N 4.324 118.882 114.554 0.006 0.000 2.756 457 T HA 0.309 4.652 4.350 -0.010 0.000 0.290 457 T C 0.955 175.678 174.700 0.038 0.000 0.985 457 T CA -0.345 61.768 62.100 0.021 0.000 0.955 457 T CB 0.696 69.588 68.868 0.040 0.000 0.930 457 T HN 0.433 nan 8.240 nan 0.000 0.451 458 L N 1.936 123.159 121.223 0.000 0.000 2.202 458 L HA 0.490 4.824 4.340 -0.010 0.000 0.205 458 L C 1.218 178.104 176.870 0.027 0.000 1.083 458 L CA 0.304 55.116 54.840 -0.046 0.000 0.790 458 L CB -0.066 41.783 42.059 -0.349 0.000 0.942 458 L HN 0.679 nan 8.230 nan 0.000 0.452 459 A N -1.538 121.316 122.820 0.057 0.000 2.536 459 A HA 0.289 4.603 4.320 -0.010 0.000 0.293 459 A C -0.595 177.074 177.584 0.142 0.000 1.119 459 A CA -0.506 51.610 52.037 0.131 0.000 0.654 459 A CB 0.317 19.440 19.000 0.206 0.000 1.291 459 A HN -0.063 nan 8.150 nan 0.000 0.439 460 D N 0.764 121.243 120.400 0.132 0.000 2.264 460 D HA -0.103 4.531 4.640 -0.010 0.000 0.208 460 D C 0.898 177.271 176.300 0.123 0.000 0.966 460 D CA 1.819 55.904 54.000 0.142 0.000 0.864 460 D CB 0.064 40.927 40.800 0.105 0.000 0.933 460 D HN 0.585 nan 8.370 nan 0.000 0.499 461 N N -0.207 118.518 118.700 0.041 0.000 2.200 461 N HA 0.208 4.942 4.740 -0.010 0.000 0.224 461 N C -0.636 174.860 175.510 -0.022 0.000 1.179 461 N CA -0.307 52.618 53.050 -0.208 0.000 0.877 461 N CB 0.802 39.173 38.487 -0.193 0.000 1.072 461 N HN -0.092 nan 8.380 nan 0.000 0.519 462 A N 0.841 123.798 122.820 0.227 0.000 2.437 462 A HA 0.699 5.012 4.320 -0.010 0.000 0.293 462 A C -0.796 176.877 177.584 0.149 0.000 1.038 462 A CA -0.858 51.301 52.037 0.203 0.000 0.708 462 A CB 0.995 20.001 19.000 0.010 0.000 1.251 462 A HN 0.356 nan 8.150 nan 0.000 0.409 463 I N -0.962 119.676 120.570 0.115 0.000 3.095 463 I HA 0.743 4.907 4.170 -0.010 0.000 0.310 463 I C -1.290 174.709 176.117 -0.196 0.000 1.196 463 I CA -1.275 59.996 61.300 -0.049 0.000 0.985 463 I CB 2.216 40.157 38.000 -0.097 0.000 1.250 463 I HN 0.462 nan 8.210 nan 0.000 0.446 464 I N 3.657 124.081 120.570 -0.244 0.000 2.404 464 I HA 0.516 4.680 4.170 -0.010 0.000 0.293 464 I C -0.735 175.127 176.117 -0.424 0.000 0.992 464 I CA -0.576 60.515 61.300 -0.348 0.000 1.149 464 I CB 2.024 39.873 38.000 -0.253 0.000 1.315 464 I HN 0.408 nan 8.210 nan 0.000 0.446 465 I N 5.932 126.113 120.570 -0.649 0.000 2.545 465 I HA 0.310 4.474 4.170 -0.010 0.000 0.292 465 I C -1.201 174.588 176.117 -0.546 0.000 1.040 465 I CA -0.851 60.050 61.300 -0.666 0.000 1.068 465 I CB 2.257 39.673 38.000 -0.974 0.000 1.251 465 I HN 0.435 nan 8.210 nan 0.000 0.424 466 Y N 6.498 126.487 120.300 -0.518 0.000 2.377 466 Y HA 0.563 5.106 4.550 -0.012 0.000 0.339 466 Y C -0.744 175.024 175.900 -0.219 0.000 1.011 466 Y CA -0.318 57.559 58.100 -0.371 0.000 1.093 466 Y CB 1.208 39.371 38.460 -0.495 0.000 1.201 466 Y HN 0.588 nan 8.280 nan 0.000 0.455 467 Q N 3.072 122.366 119.800 -0.845 0.000 2.435 467 Q HA 0.547 4.881 4.340 -0.010 0.000 0.282 467 Q C -1.713 173.906 176.000 -0.634 0.000 1.020 467 Q CA -1.057 54.423 55.803 -0.539 0.000 0.820 467 Q CB 2.119 30.714 28.738 -0.239 0.000 1.436 467 Q HN 0.677 nan 8.270 nan 0.000 0.395 468 T N -1.129 113.184 114.554 -0.401 0.000 2.895 468 T HA 0.496 4.840 4.350 -0.010 0.000 0.283 468 T C -0.383 174.130 174.700 -0.312 0.000 1.014 468 T CA -0.627 61.323 62.100 -0.250 0.000 1.037 468 T CB 1.256 70.063 68.868 -0.101 0.000 1.006 468 T HN 0.551 nan 8.240 nan 0.000 0.468 469 H N 1.075 120.034 119.070 -0.184 0.000 2.479 469 H HA 0.374 4.924 4.556 -0.010 0.000 0.335 469 H C 0.333 175.553 175.328 -0.180 0.000 1.142 469 H CA -0.757 55.165 56.048 -0.210 0.000 1.234 469 H CB 1.524 31.112 29.762 -0.290 0.000 1.503 469 H HN 0.582 nan 8.280 nan 0.000 0.510 470 K N 1.589 121.934 120.400 -0.092 0.000 2.440 470 K HA 0.014 4.328 4.320 -0.010 0.000 0.270 470 K C 0.286 176.822 176.600 -0.107 0.000 0.980 470 K CA 0.139 56.372 56.287 -0.090 0.000 0.953 470 K CB 0.667 33.111 32.500 -0.093 0.000 0.925 470 K HN 0.392 nan 8.250 nan 0.000 0.497 471 R N 2.029 122.484 120.500 -0.076 0.000 3.247 471 R HA -0.005 4.329 4.340 -0.010 0.000 0.212 471 R C 1.172 177.425 176.300 -0.078 0.000 1.604 471 R CA -0.178 55.883 56.100 -0.066 0.000 1.279 471 R CB -0.360 29.935 30.300 -0.008 0.000 1.277 471 R HN 0.468 nan 8.270 nan 0.000 0.669 472 V N -1.768 118.029 119.914 -0.195 0.000 3.306 472 V HA 0.140 4.254 4.120 -0.010 0.000 0.264 472 V C 0.366 176.456 176.094 -0.006 0.000 1.149 472 V CA 0.114 62.313 62.300 -0.169 0.000 1.143 472 V CB -0.211 31.434 31.823 -0.297 0.000 0.767 472 V HN 0.398 nan 8.190 nan 0.000 0.476 473 W N 1.185 122.470 121.300 -0.026 0.000 2.578 473 W HA 0.560 5.214 4.660 -0.009 0.000 0.346 473 W C -2.373 174.134 176.519 -0.020 0.000 1.075 473 W CA -2.809 54.516 57.345 -0.034 0.000 1.233 473 W CB 0.540 29.971 29.460 -0.049 0.000 1.358 473 W HN 0.006 nan 8.180 nan 0.000 0.574 474 P HA 0.326 nan 4.420 nan 0.000 0.237 474 P C -0.527 176.848 177.300 0.126 0.000 1.788 474 P CA 0.562 63.736 63.100 0.124 0.000 1.061 474 P CB 0.042 31.786 31.700 0.073 0.000 1.967 475 A N 0.781 123.694 122.820 0.156 0.000 2.438 475 A HA 0.540 4.854 4.320 -0.010 0.000 0.301 475 A C -0.376 177.297 177.584 0.148 0.000 1.101 475 A CA -0.558 51.573 52.037 0.157 0.000 0.621 475 A CB 0.197 19.302 19.000 0.175 0.000 1.350 475 A HN 0.141 nan 8.150 nan 0.000 0.496 476 S N 0.242 116.025 115.700 0.139 0.000 2.580 476 S HA 0.304 4.768 4.470 -0.010 0.000 0.266 476 S C 0.374 175.043 174.600 0.114 0.000 1.354 476 S CA -0.104 58.164 58.200 0.113 0.000 1.008 476 S CB 0.349 63.612 63.200 0.106 0.000 0.898 476 S HN 0.722 nan 8.310 nan 0.000 0.555 477 Q N 0.482 120.328 119.800 0.076 0.000 2.361 477 Q HA 0.148 4.482 4.340 -0.010 0.000 0.276 477 Q C -0.646 175.391 176.000 0.061 0.000 1.022 477 Q CA 0.063 55.894 55.803 0.047 0.000 0.898 477 Q CB 0.418 29.176 28.738 0.033 0.000 1.246 477 Q HN 0.305 nan 8.270 nan 0.000 0.410 478 R N 2.083 122.597 120.500 0.023 0.000 2.540 478 R HA 0.318 4.651 4.340 -0.010 0.000 0.287 478 R C -1.040 175.274 176.300 0.023 0.000 0.980 478 R CA -0.415 55.704 56.100 0.032 0.000 0.966 478 R CB 1.066 31.351 30.300 -0.024 0.000 1.106 478 R HN 0.729 nan 8.270 nan 0.000 0.480 479 D N -0.091 120.331 120.400 0.036 0.000 2.497 479 D HA 0.630 5.263 4.640 -0.010 0.000 0.243 479 D C -1.031 175.262 176.300 -0.013 0.000 1.039 479 D CA -0.874 53.105 54.000 -0.034 0.000 1.052 479 D CB 1.350 42.114 40.800 -0.060 0.000 1.344 479 D HN 0.210 nan 8.370 nan 0.000 0.553 480 V N -0.648 119.206 119.914 -0.100 0.000 3.147 480 V HA 0.629 4.742 4.120 -0.010 0.000 0.299 480 V C -2.227 173.897 176.094 0.051 0.000 1.302 480 V CA -0.831 61.489 62.300 0.034 0.000 1.015 480 V CB 2.039 33.900 31.823 0.062 0.000 1.086 480 V HN 0.654 nan 8.190 nan 0.000 0.437 481 L N 7.294 128.617 121.223 0.167 0.000 2.504 481 L HA 0.786 5.120 4.340 -0.010 0.000 0.265 481 L C -1.418 175.525 176.870 0.121 0.000 0.975 481 L CA -0.166 54.752 54.840 0.130 0.000 0.864 481 L CB 1.467 43.639 42.059 0.188 0.000 1.212 481 L HN 0.766 nan 8.230 nan 0.000 0.416 482 Y N 2.978 123.208 120.300 -0.117 0.000 2.534 482 Y HA 0.668 5.211 4.550 -0.011 0.000 0.345 482 Y C -1.427 174.283 175.900 -0.317 0.000 1.031 482 Y CA -1.545 56.437 58.100 -0.197 0.000 1.022 482 Y CB 1.325 39.692 38.460 -0.156 0.000 1.292 482 Y HN 0.563 nan 8.280 nan 0.000 0.459 483 L N 3.009 123.965 121.223 -0.444 0.000 2.326 483 L HA 0.579 4.913 4.340 -0.010 0.000 0.278 483 L C -0.284 176.365 176.870 -0.368 0.000 1.092 483 L CA -0.189 54.298 54.840 -0.587 0.000 0.810 483 L CB 1.205 42.691 42.059 -0.956 0.000 1.153 483 L HN 0.836 nan 8.230 nan 0.000 0.439 484 S N 4.445 120.061 115.700 -0.141 0.000 2.552 484 S HA 0.595 5.059 4.470 -0.010 0.000 0.314 484 S C -1.212 173.624 174.600 0.393 0.000 1.099 484 S CA -0.550 57.745 58.200 0.157 0.000 1.070 484 S CB 1.481 64.756 63.200 0.124 0.000 0.998 484 S HN 0.553 nan 8.310 nan 0.000 0.474 485 V N 6.947 127.072 119.914 0.352 0.000 2.709 485 V HA 0.682 4.796 4.120 -0.010 0.000 0.308 485 V C -0.947 175.181 176.094 0.056 0.000 1.062 485 V CA -0.868 61.561 62.300 0.215 0.000 0.901 485 V CB 1.775 33.718 31.823 0.201 0.000 1.003 485 V HN 0.925 nan 8.190 nan 0.000 0.425 486 I N 7.116 127.499 120.570 -0.311 0.000 2.404 486 I HA 0.705 4.869 4.170 -0.010 0.000 0.293 486 I C -0.628 175.447 176.117 -0.071 0.000 0.992 486 I CA -0.525 60.648 61.300 -0.212 0.000 1.149 486 I CB 0.781 38.485 38.000 -0.493 0.000 1.315 486 I HN 0.636 nan 8.210 nan 0.000 0.446 487 R N 5.952 126.467 120.500 0.024 0.000 2.725 487 R HA 0.420 4.753 4.340 -0.010 0.000 0.277 487 R C -1.405 174.682 176.300 -0.354 0.000 0.987 487 R CA -1.002 55.034 56.100 -0.106 0.000 0.901 487 R CB 2.451 32.721 30.300 -0.050 0.000 1.207 487 R HN 0.573 nan 8.270 nan 0.000 0.463 488 K N 2.487 122.456 120.400 -0.718 0.000 2.159 488 K HA 0.396 4.710 4.320 -0.010 0.000 0.266 488 K C -0.507 175.769 176.600 -0.540 0.000 0.975 488 K CA -0.608 55.015 56.287 -1.107 0.000 0.865 488 K CB 0.867 32.426 32.500 -1.569 0.000 1.087 488 K HN 0.314 nan 8.250 nan 0.000 0.446 489 I N 6.866 127.181 120.570 -0.424 0.000 2.328 489 I HA 0.272 4.436 4.170 -0.010 0.000 0.287 489 I C -2.067 173.916 176.117 -0.223 0.000 1.012 489 I CA -3.108 58.051 61.300 -0.235 0.000 1.195 489 I CB 0.556 38.469 38.000 -0.143 0.000 1.350 489 I HN 0.559 nan 8.210 nan 0.000 0.464 490 P HA 0.137 nan 4.420 nan 0.000 0.270 490 P C -0.333 176.909 177.300 -0.098 0.000 1.223 490 P CA -0.306 62.711 63.100 -0.140 0.000 0.785 490 P CB 0.943 32.578 31.700 -0.108 0.000 0.923 491 A N 2.246 125.021 122.820 -0.075 0.000 2.322 491 A HA 0.255 4.569 4.320 -0.010 0.000 0.269 491 A C 1.539 179.094 177.584 -0.047 0.000 1.094 491 A CA -0.528 51.477 52.037 -0.054 0.000 0.807 491 A CB -0.294 18.681 19.000 -0.042 0.000 1.047 491 A HN 0.608 nan 8.150 nan 0.000 0.487 492 L N 0.609 121.808 121.223 -0.041 0.000 2.179 492 L HA 0.039 4.372 4.340 -0.010 0.000 0.208 492 L C 1.357 178.207 176.870 -0.032 0.000 1.096 492 L CA 1.555 56.373 54.840 -0.036 0.000 0.779 492 L CB -0.384 41.655 42.059 -0.033 0.000 0.922 492 L HN 0.950 nan 8.230 nan 0.000 0.443 493 T N -5.601 108.934 114.554 -0.031 0.000 2.883 493 T HA 0.232 4.576 4.350 -0.010 0.000 0.296 493 T C 0.388 175.069 174.700 -0.032 0.000 1.117 493 T CA -0.778 61.304 62.100 -0.029 0.000 1.006 493 T CB 1.840 70.693 68.868 -0.026 0.000 1.191 493 T HN 0.001 nan 8.240 nan 0.000 0.508 494 E N 0.254 120.434 120.200 -0.033 0.000 2.478 494 E HA -0.032 4.312 4.350 -0.010 0.000 0.198 494 E C 1.193 177.769 176.600 -0.040 0.000 1.046 494 E CA 0.535 56.910 56.400 -0.041 0.000 0.870 494 E CB -0.217 29.458 29.700 -0.042 0.000 0.818 494 E HN 0.641 nan 8.360 nan 0.000 0.527 495 N N 0.545 119.227 118.700 -0.031 0.000 2.463 495 N HA -0.036 4.698 4.740 -0.010 0.000 0.181 495 N C -0.199 175.297 175.510 -0.023 0.000 1.078 495 N CA 0.316 53.350 53.050 -0.027 0.000 0.902 495 N CB 0.421 38.895 38.487 -0.022 0.000 0.970 495 N HN 0.048 nan 8.380 nan 0.000 0.451 496 D N 0.446 120.831 120.400 -0.024 0.000 2.272 496 D HA 0.267 4.901 4.640 -0.010 0.000 0.247 496 D C -2.381 173.911 176.300 -0.014 0.000 0.990 496 D CA -1.461 52.529 54.000 -0.018 0.000 0.931 496 D CB 1.335 42.123 40.800 -0.021 0.000 1.195 496 D HN -0.051 nan 8.370 nan 0.000 0.477 497 P HA 0.178 nan 4.420 nan 0.000 0.278 497 P C -0.348 176.963 177.300 0.018 0.000 1.238 497 P CA -0.296 62.818 63.100 0.024 0.000 0.794 497 P CB 1.197 32.927 31.700 0.051 0.000 0.955 498 E N 0.486 120.705 120.200 0.031 0.000 2.404 498 E HA 0.190 4.534 4.350 -0.010 0.000 0.261 498 E C -0.147 176.462 176.600 0.014 0.000 1.074 498 E CA 0.186 56.578 56.400 -0.014 0.000 0.917 498 E CB 0.330 30.020 29.700 -0.018 0.000 0.965 498 E HN 0.391 nan 8.360 nan 0.000 0.433 499 T N 1.777 116.280 114.554 -0.085 0.000 2.797 499 T HA 0.310 4.654 4.350 -0.010 0.000 0.279 499 T C -1.056 173.564 174.700 -0.132 0.000 0.991 499 T CA -0.601 61.484 62.100 -0.024 0.000 0.979 499 T CB 0.414 69.267 68.868 -0.025 0.000 0.943 499 T HN 0.305 nan 8.240 nan 0.000 0.444 500 W N 2.718 124.028 121.300 0.016 0.000 2.551 500 W HA 0.767 5.421 4.660 -0.010 0.000 0.330 500 W C -0.270 176.272 176.519 0.039 0.000 1.063 500 W CA -0.771 56.580 57.345 0.010 0.000 1.222 500 W CB 1.106 30.577 29.460 0.020 0.000 1.349 500 W HN 0.486 nan 8.180 nan 0.000 0.536 501 I N 2.874 123.593 120.570 0.249 0.000 2.656 501 I HA 0.577 4.741 4.170 -0.010 0.000 0.292 501 I C -1.582 174.674 176.117 0.232 0.000 1.144 501 I CA -0.974 60.440 61.300 0.189 0.000 1.038 501 I CB 1.541 39.602 38.000 0.103 0.000 1.244 501 I HN 0.067 nan 8.210 nan 0.000 0.420 502 V N 6.828 126.907 119.914 0.274 0.000 2.448 502 V HA 0.356 4.470 4.120 -0.010 0.000 0.295 502 V C -0.485 175.793 176.094 0.306 0.000 1.025 502 V CA -0.558 61.959 62.300 0.362 0.000 0.859 502 V CB 1.386 33.590 31.823 0.635 0.000 0.988 502 V HN 0.826 nan 8.190 nan 0.000 0.431 503 C N 5.555 125.033 119.300 0.297 0.000 2.303 503 C HA 0.539 4.993 4.460 -0.010 0.000 0.326 503 C C 0.167 175.355 174.990 0.330 0.000 1.285 503 C CA -0.598 58.605 59.018 0.307 0.000 1.675 503 C CB -0.313 27.677 27.740 0.417 0.000 2.289 503 C HN 0.986 nan 8.230 nan 0.000 0.512 504 N N 4.944 123.810 118.700 0.277 0.000 2.479 504 N HA 0.676 5.410 4.740 -0.010 0.000 0.261 504 N C -1.185 174.448 175.510 0.205 0.000 0.979 504 N CA -0.368 52.785 53.050 0.173 0.000 0.930 504 N CB 1.004 39.469 38.487 -0.037 0.000 1.172 504 N HN 0.658 nan 8.380 nan 0.000 0.499 505 F N -0.836 119.215 119.950 0.169 0.000 2.588 505 F HA 0.597 5.118 4.527 -0.009 0.000 0.310 505 F C -0.126 175.752 175.800 0.129 0.000 1.082 505 F CA -1.183 56.892 58.000 0.125 0.000 0.929 505 F CB 0.853 39.928 39.000 0.125 0.000 1.254 505 F HN 0.075 nan 8.300 nan 0.000 0.455 506 S N 1.652 117.533 115.700 0.301 0.000 2.560 506 S HA 0.547 5.011 4.470 -0.010 0.000 0.284 506 S C -0.075 174.653 174.600 0.215 0.000 1.327 506 S CA -0.167 58.158 58.200 0.208 0.000 1.055 506 S CB 0.973 64.281 63.200 0.180 0.000 0.868 506 S HN 0.966 nan 8.310 nan 0.000 0.506 507 V N 0.071 120.046 119.914 0.103 0.000 3.181 507 V HA 0.669 4.783 4.120 -0.010 0.000 0.308 507 V C -1.080 175.102 176.094 0.147 0.000 1.214 507 V CA -1.148 61.216 62.300 0.106 0.000 1.053 507 V CB 1.995 33.723 31.823 -0.158 0.000 1.069 507 V HN 0.645 nan 8.190 nan 0.000 0.441 508 D N 0.851 121.377 120.400 0.210 0.000 2.268 508 D HA 0.554 5.188 4.640 -0.010 0.000 0.249 508 D C -1.169 175.282 176.300 0.253 0.000 1.008 508 D CA 0.053 54.173 54.000 0.200 0.000 0.939 508 D CB 1.405 42.305 40.800 0.167 0.000 1.170 508 D HN 0.832 nan 8.370 nan 0.000 0.468 509 H N 0.947 120.081 119.070 0.106 0.000 3.086 509 H HA 0.059 4.609 4.556 -0.010 0.000 0.353 509 H C -0.196 175.168 175.328 0.060 0.000 1.134 509 H CA -0.383 55.722 56.048 0.094 0.000 1.248 509 H CB 1.772 31.573 29.762 0.065 0.000 1.878 509 H HN 0.230 nan 8.280 nan 0.000 0.527 510 D N 1.971 122.368 120.400 -0.006 0.000 2.149 510 D HA -0.114 4.520 4.640 -0.010 0.000 0.198 510 D C 1.413 177.810 176.300 0.161 0.000 0.990 510 D CA 1.445 55.480 54.000 0.059 0.000 0.839 510 D CB 0.204 40.992 40.800 -0.021 0.000 0.948 510 D HN 0.365 nan 8.370 nan 0.000 0.460 511 S N -0.448 115.478 115.700 0.378 0.000 2.561 511 S HA 0.165 4.629 4.470 -0.010 0.000 0.225 511 S C 1.096 175.728 174.600 0.053 0.000 0.977 511 S CA 0.399 58.712 58.200 0.187 0.000 0.926 511 S CB 0.403 63.700 63.200 0.162 0.000 0.769 511 S HN 0.307 nan 8.310 nan 0.000 0.533 512 A N 2.538 125.401 122.820 0.072 0.000 3.258 512 A HA 0.502 4.816 4.320 -0.010 0.000 0.318 512 A C -2.680 174.909 177.584 0.008 0.000 0.990 512 A CA -1.310 50.688 52.037 -0.065 0.000 0.885 512 A CB 0.391 19.328 19.000 -0.105 0.000 1.090 512 A HN 0.153 nan 8.150 nan 0.000 0.479 513 P HA 0.336 nan 4.420 nan 0.000 0.276 513 P C 0.197 177.524 177.300 0.046 0.000 1.261 513 P CA -0.412 62.712 63.100 0.040 0.000 0.800 513 P CB 0.701 32.418 31.700 0.029 0.000 1.066 514 L N 0.815 122.079 121.223 0.068 0.000 2.554 514 L HA -0.025 4.309 4.340 -0.010 0.000 0.293 514 L C 1.466 178.377 176.870 0.068 0.000 1.252 514 L CA 0.646 55.535 54.840 0.082 0.000 0.862 514 L CB -0.527 41.577 42.059 0.076 0.000 1.113 514 L HN 0.466 nan 8.230 nan 0.000 0.510 515 N N 1.462 120.218 118.700 0.092 0.000 2.463 515 N HA 0.035 4.769 4.740 -0.010 0.000 0.270 515 N C 0.481 176.031 175.510 0.067 0.000 1.205 515 N CA -0.479 52.620 53.050 0.082 0.000 0.974 515 N CB 1.068 39.633 38.487 0.129 0.000 1.197 515 N HN 0.592 nan 8.380 nan 0.000 0.504 516 N N 0.819 119.552 118.700 0.054 0.000 2.336 516 N HA 0.054 4.788 4.740 -0.010 0.000 0.177 516 N C 1.101 176.643 175.510 0.053 0.000 1.018 516 N CA 0.830 53.908 53.050 0.047 0.000 0.878 516 N CB 0.291 38.799 38.487 0.034 0.000 0.997 516 N HN 0.496 nan 8.380 nan 0.000 0.433 517 R N -0.730 119.805 120.500 0.059 0.000 2.189 517 R HA 0.198 4.532 4.340 -0.010 0.000 0.203 517 R C 0.305 176.648 176.300 0.072 0.000 1.012 517 R CA 0.171 56.307 56.100 0.060 0.000 1.015 517 R CB 0.330 30.662 30.300 0.054 0.000 0.938 517 R HN 0.136 nan 8.270 nan 0.000 0.472 518 C N 1.030 120.383 119.300 0.088 0.000 2.435 518 C HA 0.471 4.925 4.460 -0.010 0.000 0.333 518 C C 0.422 175.473 174.990 0.102 0.000 1.202 518 C CA -0.922 58.154 59.018 0.097 0.000 1.830 518 C CB 2.110 29.918 27.740 0.114 0.000 2.326 518 C HN 0.002 nan 8.230 nan 0.000 0.507 519 V N 3.115 123.092 119.914 0.105 0.000 2.461 519 V HA 0.294 4.408 4.120 -0.010 0.000 0.275 519 V C 0.391 176.555 176.094 0.116 0.000 1.047 519 V CA -0.197 62.170 62.300 0.112 0.000 0.955 519 V CB 0.855 32.754 31.823 0.126 0.000 0.988 519 V HN 0.763 nan 8.190 nan 0.000 0.471 520 R N 4.634 125.203 120.500 0.115 0.000 2.291 520 R HA 0.502 4.836 4.340 -0.010 0.000 0.333 520 R C 0.125 176.491 176.300 0.110 0.000 1.082 520 R CA 0.280 56.451 56.100 0.118 0.000 0.948 520 R CB 0.092 30.466 30.300 0.124 0.000 1.009 520 R HN 0.862 nan 8.270 nan 0.000 0.460 521 A N 4.232 127.113 122.820 0.102 0.000 2.287 521 A HA 0.514 4.827 4.320 -0.010 0.000 0.273 521 A C -0.561 177.077 177.584 0.091 0.000 1.091 521 A CA -0.418 51.681 52.037 0.104 0.000 0.817 521 A CB 0.558 19.612 19.000 0.090 0.000 1.069 521 A HN 0.609 nan 8.150 nan 0.000 0.492 522 K N 0.646 121.100 120.400 0.090 0.000 2.378 522 K HA 0.590 4.904 4.320 -0.010 0.000 0.252 522 K C -0.936 175.713 176.600 0.081 0.000 0.931 522 K CA -0.175 56.167 56.287 0.093 0.000 0.794 522 K CB 1.882 34.439 32.500 0.095 0.000 1.181 522 K HN 0.766 nan 8.250 nan 0.000 0.425 523 I N -0.836 119.785 120.570 0.083 0.000 2.934 523 I HA 0.584 4.748 4.170 -0.010 0.000 0.306 523 I C -0.975 175.216 176.117 0.123 0.000 1.110 523 I CA -0.819 60.520 61.300 0.066 0.000 1.019 523 I CB 2.500 40.485 38.000 -0.026 0.000 1.227 523 I HN 0.340 nan 8.210 nan 0.000 0.434 524 N N 3.978 122.751 118.700 0.122 0.000 2.558 524 N HA 0.555 5.289 4.740 -0.010 0.000 0.285 524 N C -2.118 173.483 175.510 0.152 0.000 1.112 524 N CA -0.300 52.867 53.050 0.194 0.000 0.857 524 N CB 1.882 40.467 38.487 0.163 0.000 1.376 524 N HN 0.605 nan 8.380 nan 0.000 0.526 525 V N 1.255 121.239 119.914 0.117 0.000 2.823 525 V HA 0.984 5.098 4.120 -0.010 0.000 0.312 525 V C -0.501 175.516 176.094 -0.128 0.000 1.072 525 V CA -0.791 61.478 62.300 -0.052 0.000 0.937 525 V CB 1.618 33.421 31.823 -0.034 0.000 1.013 525 V HN 0.822 nan 8.190 nan 0.000 0.430 526 A N 4.308 126.906 122.820 -0.370 0.000 2.455 526 A HA 0.904 5.218 4.320 -0.010 0.000 0.300 526 A C -1.068 176.365 177.584 -0.253 0.000 1.040 526 A CA -0.611 51.203 52.037 -0.372 0.000 0.697 526 A CB 1.759 20.212 19.000 -0.912 0.000 1.265 526 A HN 0.988 nan 8.150 nan 0.000 0.407 527 M N 3.372 122.936 119.600 -0.060 0.000 2.072 527 M HA 0.702 5.176 4.480 -0.010 0.000 0.331 527 M C -1.867 174.454 176.300 0.036 0.000 1.004 527 M CA -0.060 55.215 55.300 -0.041 0.000 0.952 527 M CB 0.105 32.507 32.600 -0.331 0.000 1.511 527 M HN 0.480 nan 8.290 nan 0.000 0.422 528 I N 4.755 125.350 120.570 0.042 0.000 2.436 528 I HA 0.564 4.727 4.170 -0.010 0.000 0.289 528 I C -1.111 175.063 176.117 0.095 0.000 1.010 528 I CA -0.566 60.777 61.300 0.072 0.000 1.098 528 I CB 1.728 39.752 38.000 0.040 0.000 1.266 528 I HN 0.682 nan 8.210 nan 0.000 0.434 529 C N 4.413 123.798 119.300 0.142 0.000 2.698 529 C HA 0.594 5.048 4.460 -0.010 0.000 0.309 529 C C -0.502 174.589 174.990 0.168 0.000 1.186 529 C CA -0.695 58.408 59.018 0.142 0.000 1.474 529 C CB 1.960 29.798 27.740 0.164 0.000 2.020 529 C HN 0.696 nan 8.230 nan 0.000 0.474 530 Q N 0.585 120.462 119.800 0.128 0.000 2.359 530 Q HA 0.538 4.872 4.340 -0.010 0.000 0.274 530 Q C -1.010 175.063 176.000 0.123 0.000 1.074 530 Q CA -0.277 55.606 55.803 0.134 0.000 0.810 530 Q CB 2.493 31.282 28.738 0.086 0.000 1.342 530 Q HN 0.719 nan 8.270 nan 0.000 0.427 531 T N 2.607 117.257 114.554 0.160 0.000 2.799 531 T HA 0.493 4.837 4.350 -0.010 0.000 0.286 531 T C -0.320 174.458 174.700 0.129 0.000 0.973 531 T CA -0.446 61.749 62.100 0.158 0.000 1.035 531 T CB 0.328 69.359 68.868 0.271 0.000 0.932 531 T HN 0.273 nan 8.240 nan 0.000 0.469 532 L N 3.188 124.469 121.223 0.096 0.000 2.325 532 L HA 0.763 5.097 4.340 -0.010 0.000 0.278 532 L C -0.485 176.443 176.870 0.096 0.000 1.023 532 L CA -1.097 53.788 54.840 0.075 0.000 0.811 532 L CB 1.609 43.694 42.059 0.045 0.000 1.249 532 L HN 0.325 nan 8.230 nan 0.000 0.431 533 V N 0.809 120.774 119.914 0.085 0.000 2.823 533 V HA 0.462 4.576 4.120 -0.010 0.000 0.312 533 V C -0.283 175.845 176.094 0.056 0.000 1.072 533 V CA -0.567 61.795 62.300 0.103 0.000 0.937 533 V CB 1.927 33.830 31.823 0.133 0.000 1.013 533 V HN 0.749 nan 8.190 nan 0.000 0.430 534 S N 3.883 119.615 115.700 0.052 0.000 2.389 534 S HA 0.527 4.991 4.470 -0.010 0.000 0.201 534 S C -2.668 171.951 174.600 0.033 0.000 1.422 534 S CA -1.031 57.187 58.200 0.031 0.000 1.216 534 S CB 0.789 64.002 63.200 0.022 0.000 1.130 534 S HN 0.606 nan 8.310 nan 0.000 0.465 535 P HA 0.261 nan 4.420 nan 0.000 0.269 535 P C -2.433 174.879 177.300 0.021 0.000 1.215 535 P CA -0.947 62.173 63.100 0.034 0.000 0.780 535 P CB -0.127 31.591 31.700 0.030 0.000 0.898 536 P HA 0.065 nan 4.420 nan 0.000 0.272 536 P C 0.618 177.924 177.300 0.009 0.000 1.240 536 P CA -0.039 63.068 63.100 0.012 0.000 0.791 536 P CB 0.839 32.545 31.700 0.010 0.000 0.978 537 E N 0.067 120.271 120.200 0.006 0.000 2.208 537 E HA -0.045 4.299 4.350 -0.010 0.000 0.193 537 E C 1.134 177.737 176.600 0.004 0.000 0.988 537 E CA 1.153 57.555 56.400 0.005 0.000 0.828 537 E CB -0.116 29.585 29.700 0.003 0.000 0.763 537 E HN 0.685 nan 8.360 nan 0.000 0.478 538 G N -0.398 108.404 108.800 0.004 0.000 3.359 538 G HA2 0.019 3.973 3.960 -0.010 0.000 0.187 538 G HA3 0.019 3.973 3.960 -0.010 0.000 0.187 538 G C 0.390 175.293 174.900 0.005 0.000 1.294 538 G CA -0.044 45.059 45.100 0.004 0.000 0.769 538 G HN 0.126 nan 8.290 nan 0.000 0.733 539 N N 0.566 119.268 118.700 0.004 0.000 2.512 539 N HA 0.033 4.767 4.740 -0.010 0.000 0.183 539 N C 0.099 175.612 175.510 0.005 0.000 1.073 539 N CA 0.248 53.301 53.050 0.004 0.000 0.911 539 N CB 0.069 38.558 38.487 0.003 0.000 0.964 539 N HN 0.345 nan 8.380 nan 0.000 0.447 540 Q N 1.149 120.952 119.800 0.005 0.000 2.327 540 Q HA 0.198 4.532 4.340 -0.010 0.000 0.254 540 Q C -0.535 175.471 176.000 0.010 0.000 0.952 540 Q CA 0.093 55.900 55.803 0.006 0.000 0.884 540 Q CB 0.881 29.621 28.738 0.003 0.000 1.224 540 Q HN 0.108 nan 8.270 nan 0.000 0.422 541 E N 1.201 121.407 120.200 0.011 0.000 2.366 541 E HA 0.148 4.492 4.350 -0.010 0.000 0.266 541 E C -0.558 176.054 176.600 0.020 0.000 1.051 541 E CA -0.314 56.096 56.400 0.018 0.000 0.884 541 E CB 0.634 30.344 29.700 0.016 0.000 1.006 541 E HN 0.445 nan 8.360 nan 0.000 0.417 542 I N 2.939 123.531 120.570 0.036 0.000 2.821 542 I HA -0.129 4.035 4.170 -0.010 0.000 0.294 542 I C 0.687 176.815 176.117 0.019 0.000 1.210 542 I CA 0.655 61.982 61.300 0.045 0.000 1.430 542 I CB -0.023 38.036 38.000 0.097 0.000 1.356 542 I HN 0.438 nan 8.210 nan 0.000 0.563 543 S N 5.969 121.670 115.700 0.002 0.000 2.798 543 S HA 0.502 4.966 4.470 -0.010 0.000 0.312 543 S C 0.824 175.399 174.600 -0.041 0.000 1.122 543 S CA -0.926 57.259 58.200 -0.025 0.000 0.949 543 S CB 1.462 64.647 63.200 -0.026 0.000 1.235 543 S HN 0.580 nan 8.310 nan 0.000 0.552 544 R N 0.169 120.631 120.500 -0.065 0.000 2.280 544 R HA 0.038 4.372 4.340 -0.010 0.000 0.207 544 R C 0.623 176.886 176.300 -0.062 0.000 1.043 544 R CA 0.924 56.975 56.100 -0.083 0.000 1.006 544 R CB -0.364 29.873 30.300 -0.105 0.000 0.885 544 R HN 0.623 nan 8.270 nan 0.000 0.467 545 D N 0.476 120.850 120.400 -0.044 0.000 2.310 545 D HA -0.091 4.543 4.640 -0.010 0.000 0.212 545 D C 0.494 176.782 176.300 -0.020 0.000 0.965 545 D CA 1.078 55.058 54.000 -0.034 0.000 0.879 545 D CB -0.009 40.776 40.800 -0.026 0.000 0.921 545 D HN 0.376 nan 8.370 nan 0.000 0.510 546 N N -0.045 118.648 118.700 -0.011 0.000 2.230 546 N HA 0.153 4.887 4.740 -0.010 0.000 0.202 546 N C 0.319 175.845 175.510 0.028 0.000 1.119 546 N CA -0.070 52.987 53.050 0.012 0.000 0.851 546 N CB 0.829 39.334 38.487 0.029 0.000 0.990 546 N HN 0.266 nan 8.380 nan 0.000 0.497 547 I N -2.310 118.264 120.570 0.006 0.000 2.646 547 I HA 0.668 4.832 4.170 -0.010 0.000 0.299 547 I C -1.415 174.696 176.117 -0.010 0.000 1.036 547 I CA -1.342 59.971 61.300 0.021 0.000 1.074 547 I CB 2.002 40.002 38.000 -0.001 0.000 1.258 547 I HN -0.247 nan 8.210 nan 0.000 0.430 548 L N 5.457 126.683 121.223 0.006 0.000 2.445 548 L HA 0.609 4.943 4.340 -0.010 0.000 0.262 548 L C -1.450 175.415 176.870 -0.009 0.000 0.974 548 L CA -0.154 54.674 54.840 -0.021 0.000 0.822 548 L CB 1.862 43.913 42.059 -0.013 0.000 1.339 548 L HN 0.975 nan 8.230 nan 0.000 0.409 549 C N 4.924 124.198 119.300 -0.043 0.000 2.281 549 C HA 0.620 5.074 4.460 -0.010 0.000 0.325 549 C C -0.440 174.535 174.990 -0.024 0.000 1.282 549 C CA -0.786 58.218 59.018 -0.023 0.000 1.640 549 C CB 0.078 27.785 27.740 -0.056 0.000 2.288 549 C HN 0.716 nan 8.230 nan 0.000 0.507 550 K N 6.647 127.057 120.400 0.016 0.000 2.227 550 K HA 0.529 4.843 4.320 -0.010 0.000 0.280 550 K C -0.545 176.080 176.600 0.040 0.000 1.041 550 K CA 0.082 56.385 56.287 0.027 0.000 0.905 550 K CB 1.122 33.643 32.500 0.035 0.000 1.068 550 K HN 0.699 nan 8.250 nan 0.000 0.470 551 I N 1.678 122.277 120.570 0.048 0.000 2.474 551 I HA 0.237 4.401 4.170 -0.010 0.000 0.294 551 I C -0.126 176.040 176.117 0.082 0.000 1.005 551 I CA -0.642 60.697 61.300 0.064 0.000 1.113 551 I CB 2.242 40.278 38.000 0.059 0.000 1.289 551 I HN 0.323 nan 8.210 nan 0.000 0.436 552 T N 5.015 119.614 114.554 0.075 0.000 2.812 552 T HA 0.372 4.715 4.350 -0.010 0.000 0.282 552 T C -1.293 173.467 174.700 0.100 0.000 0.990 552 T CA -0.449 61.694 62.100 0.071 0.000 0.960 552 T CB 0.923 69.804 68.868 0.022 0.000 0.948 552 T HN 0.378 nan 8.240 nan 0.000 0.438 553 Y N 4.365 124.659 120.300 -0.009 0.000 2.350 553 Y HA 0.618 5.161 4.550 -0.011 0.000 0.338 553 Y C -0.746 175.162 175.900 0.012 0.000 0.961 553 Y CA -0.968 57.123 58.100 -0.015 0.000 1.100 553 Y CB 1.027 39.495 38.460 0.014 0.000 1.179 553 Y HN 0.505 nan 8.280 nan 0.000 0.454 554 V N 2.768 122.392 119.914 -0.484 0.000 2.604 554 V HA 1.011 5.125 4.120 -0.010 0.000 0.305 554 V C -0.816 174.997 176.094 -0.468 0.000 1.043 554 V CA -0.664 61.455 62.300 -0.302 0.000 0.888 554 V CB 1.107 32.891 31.823 -0.064 0.000 0.995 554 V HN 1.078 nan 8.190 nan 0.000 0.429 555 A N 3.622 126.287 122.820 -0.258 0.000 2.359 555 A HA 0.828 5.142 4.320 -0.010 0.000 0.303 555 A C -0.704 176.877 177.584 -0.004 0.000 1.066 555 A CA -0.715 51.237 52.037 -0.142 0.000 0.730 555 A CB 0.922 19.907 19.000 -0.026 0.000 1.211 555 A HN 0.974 nan 8.150 nan 0.000 0.439 556 N N 0.849 119.574 118.700 0.042 0.000 2.479 556 N HA 0.537 5.271 4.740 -0.010 0.000 0.261 556 N C -1.201 174.351 175.510 0.071 0.000 0.979 556 N CA -0.400 52.685 53.050 0.058 0.000 0.930 556 N CB 2.314 40.838 38.487 0.062 0.000 1.172 556 N HN 0.321 nan 8.380 nan 0.000 0.499 557 V N 2.102 122.068 119.914 0.087 0.000 2.540 557 V HA 0.389 4.503 4.120 -0.010 0.000 0.302 557 V C -0.476 175.670 176.094 0.088 0.000 1.035 557 V CA -0.885 61.481 62.300 0.110 0.000 0.873 557 V CB 1.693 33.628 31.823 0.187 0.000 0.992 557 V HN 0.659 nan 8.190 nan 0.000 0.428 558 N N 6.334 125.083 118.700 0.082 0.000 2.469 558 N HA 0.381 5.115 4.740 -0.010 0.000 0.253 558 N C -1.972 173.593 175.510 0.092 0.000 0.970 558 N CA -2.065 51.020 53.050 0.058 0.000 0.940 558 N CB 2.410 40.928 38.487 0.052 0.000 1.128 558 N HN 0.231 nan 8.380 nan 0.000 0.503 559 P HA 0.085 nan 4.420 nan 0.000 0.225 559 P C 0.551 177.934 177.300 0.138 0.000 1.148 559 P CA 0.962 64.136 63.100 0.123 0.000 0.779 559 P CB 0.164 31.705 31.700 -0.265 0.000 0.780 560 G N -2.081 106.767 108.800 0.080 0.000 2.159 560 G HA2 0.012 3.966 3.960 -0.010 0.000 0.256 560 G HA3 0.012 3.966 3.960 -0.010 0.000 0.256 560 G C 0.419 175.370 174.900 0.086 0.000 0.977 560 G CA -0.242 44.911 45.100 0.090 0.000 0.652 560 G HN 0.794 nan 8.290 nan 0.000 0.531 561 G N -2.337 106.504 108.800 0.069 0.000 2.338 561 G HA2 0.461 4.415 3.960 -0.010 0.000 0.295 561 G HA3 0.461 4.415 3.960 -0.010 0.000 0.295 561 G C -0.943 174.006 174.900 0.081 0.000 1.461 561 G CA 0.043 45.201 45.100 0.098 0.000 0.817 561 G HN 1.119 nan 8.290 nan 0.000 0.556 562 W N 0.925 122.202 121.300 -0.037 0.000 2.218 562 W HA 0.661 5.315 4.660 -0.011 0.000 0.326 562 W C 0.237 176.705 176.519 -0.086 0.000 1.276 562 W CA 1.048 58.352 57.345 -0.067 0.000 1.210 562 W CB 1.246 30.680 29.460 -0.044 0.000 1.143 562 W HN 1.066 nan 8.180 nan 0.000 0.563 563 A N 5.744 127.976 122.820 -0.979 0.000 2.610 563 A HA 0.612 4.926 4.320 -0.010 0.000 0.291 563 A C -2.863 173.737 177.584 -1.640 0.000 1.086 563 A CA -1.541 49.900 52.037 -0.993 0.000 0.677 563 A CB 0.995 19.651 19.000 -0.574 0.000 1.278 563 A HN 0.387 nan 8.150 nan 0.000 0.414 564 P HA 0.307 nan 4.420 nan 0.000 0.266 564 P C 0.879 177.856 177.300 -0.539 0.000 1.215 564 P CA 0.680 63.325 63.100 -0.757 0.000 0.763 564 P CB 1.094 32.633 31.700 -0.267 0.000 0.806 565 A N 3.943 126.495 122.820 -0.447 0.000 1.908 565 A HA -0.223 4.091 4.320 -0.010 0.000 0.218 565 A C 2.212 179.672 177.584 -0.206 0.000 1.181 565 A CA 2.390 54.238 52.037 -0.315 0.000 0.627 565 A CB -1.647 17.231 19.000 -0.205 0.000 0.818 565 A HN 0.578 nan 8.150 nan 0.000 0.445 566 S N -0.198 115.419 115.700 -0.139 0.000 2.374 566 S HA -0.174 4.289 4.470 -0.010 0.000 0.227 566 S C 1.743 176.300 174.600 -0.072 0.000 1.037 566 S CA 1.692 59.846 58.200 -0.077 0.000 1.024 566 S CB -1.117 62.058 63.200 -0.042 0.000 0.861 566 S HN 0.310 nan 8.310 nan 0.000 0.456 567 V N 2.528 122.382 119.914 -0.100 0.000 2.323 567 V HA -0.059 4.055 4.120 -0.010 0.000 0.244 567 V C 2.590 178.646 176.094 -0.063 0.000 1.041 567 V CA 1.482 63.744 62.300 -0.064 0.000 1.025 567 V CB -0.939 30.846 31.823 -0.065 0.000 0.656 567 V HN 0.460 nan 8.190 nan 0.000 0.451 568 L N -0.325 120.775 121.223 -0.205 0.000 2.079 568 L HA -0.187 4.147 4.340 -0.010 0.000 0.210 568 L C 2.784 179.627 176.870 -0.045 0.000 1.081 568 L CA 1.807 56.494 54.840 -0.256 0.000 0.752 568 L CB -0.832 40.885 42.059 -0.570 0.000 0.896 568 L HN 0.308 nan 8.230 nan 0.000 0.433 569 R N 0.069 120.532 120.500 -0.061 0.000 2.075 569 R HA -0.070 4.264 4.340 -0.010 0.000 0.232 569 R C 2.491 178.823 176.300 0.053 0.000 1.126 569 R CA 1.199 57.301 56.100 0.003 0.000 0.963 569 R CB -0.379 29.904 30.300 -0.028 0.000 0.858 569 R HN 0.330 nan 8.270 nan 0.000 0.435 570 A N 0.793 123.636 122.820 0.038 0.000 1.902 570 A HA -0.116 4.198 4.320 -0.010 0.000 0.217 570 A C 2.350 179.991 177.584 0.095 0.000 1.181 570 A CA 1.338 53.409 52.037 0.057 0.000 0.623 570 A CB -0.550 18.473 19.000 0.039 0.000 0.818 570 A HN 0.109 nan 8.150 nan 0.000 0.443 571 V N -0.212 119.779 119.914 0.128 0.000 2.343 571 V HA -0.244 3.870 4.120 -0.010 0.000 0.247 571 V C 3.058 179.263 176.094 0.185 0.000 1.051 571 V CA 1.937 64.337 62.300 0.167 0.000 1.036 571 V CB -1.126 30.870 31.823 0.289 0.000 0.654 571 V HN 0.625 nan 8.190 nan 0.000 0.451 572 A N -0.581 122.393 122.820 0.257 0.000 1.902 572 A HA -0.266 4.048 4.320 -0.010 0.000 0.217 572 A C 2.343 180.143 177.584 0.360 0.000 1.181 572 A CA 2.126 54.400 52.037 0.394 0.000 0.623 572 A CB -0.501 18.757 19.000 0.430 0.000 0.818 572 A HN 0.491 nan 8.150 nan 0.000 0.443 573 K N -0.724 119.804 120.400 0.213 0.000 2.147 573 K HA -0.151 4.163 4.320 -0.010 0.000 0.205 573 K C 2.352 179.034 176.600 0.137 0.000 1.049 573 K CA 1.327 57.707 56.287 0.155 0.000 0.936 573 K CB -0.134 32.422 32.500 0.093 0.000 0.722 573 K HN 0.468 nan 8.250 nan 0.000 0.446 574 R N 0.323 120.895 120.500 0.121 0.000 2.055 574 R HA -0.070 4.264 4.340 -0.010 0.000 0.226 574 R C 1.690 178.044 176.300 0.090 0.000 1.135 574 R CA 1.129 57.281 56.100 0.087 0.000 0.959 574 R CB 0.104 30.443 30.300 0.065 0.000 0.854 574 R HN 0.111 nan 8.270 nan 0.000 0.431 575 E N -0.240 120.005 120.200 0.075 0.000 2.076 575 E HA -0.126 4.218 4.350 -0.010 0.000 0.190 575 E C 1.928 178.549 176.600 0.036 0.000 0.979 575 E CA 0.998 57.398 56.400 0.001 0.000 0.807 575 E CB -0.291 29.332 29.700 -0.128 0.000 0.761 575 E HN 0.378 nan 8.360 nan 0.000 0.454 576 Y N 0.959 121.362 120.300 0.171 0.000 2.163 576 Y HA -0.110 4.435 4.550 -0.009 0.000 0.288 576 Y C -0.455 175.546 175.900 0.168 0.000 1.136 576 Y CA 1.581 59.828 58.100 0.245 0.000 1.147 576 Y CB -1.561 37.043 38.460 0.240 0.000 0.987 576 Y HN 0.169 nan 8.280 nan 0.000 0.509 577 P HA -0.176 nan 4.420 nan 0.000 0.218 577 P C 1.271 178.606 177.300 0.058 0.000 1.149 577 P CA 1.696 64.846 63.100 0.083 0.000 0.817 577 P CB -0.005 31.725 31.700 0.049 0.000 0.785 578 K N -0.389 120.071 120.400 0.101 0.000 2.026 578 K HA -0.178 4.136 4.320 -0.010 0.000 0.208 578 K C 2.124 178.812 176.600 0.147 0.000 1.048 578 K CA 1.336 57.682 56.287 0.098 0.000 0.929 578 K CB -0.626 31.931 32.500 0.095 0.000 0.713 578 K HN -0.023 nan 8.250 nan 0.000 0.439 579 F N 1.679 121.663 119.950 0.057 0.000 2.102 579 F HA -0.155 4.366 4.527 -0.010 0.000 0.298 579 F C 1.653 177.509 175.800 0.093 0.000 1.105 579 F CA 1.304 59.364 58.000 0.101 0.000 1.239 579 F CB -0.488 38.546 39.000 0.058 0.000 0.991 579 F HN -0.028 nan 8.300 nan 0.000 0.474 580 L N 0.307 121.189 121.223 -0.569 0.000 2.056 580 L HA -0.185 4.149 4.340 -0.010 0.000 0.207 580 L C 2.636 179.345 176.870 -0.268 0.000 1.078 580 L CA 1.507 55.906 54.840 -0.736 0.000 0.749 580 L CB -0.657 41.140 42.059 -0.437 0.000 0.901 580 L HN 0.115 nan 8.230 nan 0.000 0.433 581 K N -0.330 120.003 120.400 -0.113 0.000 2.025 581 K HA -0.203 4.111 4.320 -0.010 0.000 0.207 581 K C 2.250 178.841 176.600 -0.015 0.000 1.049 581 K CA 1.274 57.547 56.287 -0.023 0.000 0.933 581 K CB -0.142 32.357 32.500 -0.001 0.000 0.714 581 K HN 0.163 nan 8.250 nan 0.000 0.438 582 R N 0.427 120.949 120.500 0.037 0.000 2.070 582 R HA -0.176 4.158 4.340 -0.010 0.000 0.233 582 R C 2.271 178.642 176.300 0.118 0.000 1.137 582 R CA 1.642 57.806 56.100 0.107 0.000 0.945 582 R CB -0.447 29.970 30.300 0.195 0.000 0.845 582 R HN 0.132 nan 8.270 nan 0.000 0.430 583 F N 1.726 121.641 119.950 -0.058 0.000 2.095 583 F HA -0.230 4.291 4.527 -0.010 0.000 0.298 583 F C 2.347 178.024 175.800 -0.204 0.000 1.104 583 F CA 2.370 60.241 58.000 -0.215 0.000 1.232 583 F CB -0.814 37.837 39.000 -0.581 0.000 0.987 583 F HN 0.206 nan 8.300 nan 0.000 0.475 584 T N -2.762 111.520 114.554 -0.453 0.000 2.821 584 T HA -0.140 4.204 4.350 -0.010 0.000 0.267 584 T C 2.182 176.641 174.700 -0.401 0.000 1.046 584 T CA 1.450 63.239 62.100 -0.518 0.000 1.139 584 T CB -0.928 67.741 68.868 -0.332 0.000 0.871 584 T HN 0.264 nan 8.240 nan 0.000 0.454 585 S N 0.694 116.256 115.700 -0.230 0.000 2.368 585 S HA -0.035 4.428 4.470 -0.010 0.000 0.225 585 S C 1.584 176.085 174.600 -0.166 0.000 1.030 585 S CA 1.109 59.216 58.200 -0.154 0.000 0.999 585 S CB -0.648 62.520 63.200 -0.053 0.000 0.844 585 S HN 0.668 nan 8.310 nan 0.000 0.459 586 Y N 2.485 122.621 120.300 -0.275 0.000 2.128 586 Y HA -0.183 4.362 4.550 -0.009 0.000 0.284 586 Y C 2.167 177.803 175.900 -0.441 0.000 1.154 586 Y CA 1.284 59.232 58.100 -0.253 0.000 1.149 586 Y CB -0.668 37.722 38.460 -0.117 0.000 0.976 586 Y HN 0.029 nan 8.280 nan 0.000 0.505 587 V N 0.795 120.258 119.914 -0.752 0.000 2.407 587 V HA -0.342 3.772 4.120 -0.010 0.000 0.248 587 V C 2.314 177.983 176.094 -0.709 0.000 1.055 587 V CA 2.272 63.978 62.300 -0.991 0.000 1.049 587 V CB -0.774 30.510 31.823 -0.898 0.000 0.662 587 V HN 0.473 nan 8.190 nan 0.000 0.455 588 Q N -0.340 119.164 119.800 -0.493 0.000 2.050 588 Q HA -0.253 4.081 4.340 -0.010 0.000 0.202 588 Q C 2.353 178.162 176.000 -0.319 0.000 0.980 588 Q CA 1.969 57.563 55.803 -0.347 0.000 0.840 588 Q CB -0.165 28.417 28.738 -0.259 0.000 0.898 588 Q HN 0.706 nan 8.270 nan 0.000 0.424 589 E N 0.182 120.189 120.200 -0.322 0.000 2.077 589 E HA -0.155 4.189 4.350 -0.010 0.000 0.193 589 E C 1.900 178.313 176.600 -0.311 0.000 0.989 589 E CA 0.723 56.966 56.400 -0.261 0.000 0.800 589 E CB 0.161 29.745 29.700 -0.193 0.000 0.746 589 E HN 0.079 nan 8.360 nan 0.000 0.452 590 K N 0.023 120.118 120.400 -0.509 0.000 2.288 590 K HA -0.036 4.278 4.320 -0.010 0.000 0.201 590 K C 2.044 178.458 176.600 -0.310 0.000 1.048 590 K CA 1.289 57.303 56.287 -0.455 0.000 0.956 590 K CB -0.114 31.948 32.500 -0.729 0.000 0.746 590 K HN 0.275 nan 8.250 nan 0.000 0.461 591 T N -2.250 112.092 114.554 -0.352 0.000 3.040 591 T HA 0.330 4.674 4.350 -0.010 0.000 0.250 591 T C 0.808 175.401 174.700 -0.179 0.000 1.058 591 T CA -0.202 61.757 62.100 -0.235 0.000 0.988 591 T CB 0.148 68.857 68.868 -0.265 0.000 0.993 591 T HN 0.039 nan 8.240 nan 0.000 0.519 592 A N 0.876 123.589 122.820 -0.179 0.000 2.524 592 A HA 0.530 4.844 4.320 -0.010 0.000 0.250 592 A C 1.744 179.265 177.584 -0.105 0.000 1.078 592 A CA 0.314 52.269 52.037 -0.138 0.000 0.761 592 A CB -1.115 17.808 19.000 -0.128 0.000 1.012 592 A HN 1.446 nan 8.150 nan 0.000 0.500 593 G N 1.980 110.725 108.800 -0.092 0.000 2.205 593 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.261 593 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.261 593 G C 0.309 175.168 174.900 -0.069 0.000 0.980 593 G CA 0.807 45.864 45.100 -0.072 0.000 0.632 593 G HN 0.853 nan 8.290 nan 0.000 0.533 594 K N 1.090 121.441 120.400 -0.083 0.000 2.098 594 K HA 0.510 4.824 4.320 -0.010 0.000 0.261 594 K C -2.349 174.198 176.600 -0.089 0.000 0.987 594 K CA -1.869 54.372 56.287 -0.076 0.000 0.916 594 K CB 0.915 33.371 32.500 -0.074 0.000 1.039 594 K HN 0.013 nan 8.250 nan 0.000 0.455 595 P HA 0.016 nan 4.420 nan 0.000 0.268 595 P C -0.472 176.746 177.300 -0.135 0.000 1.208 595 P CA 0.083 63.132 63.100 -0.086 0.000 0.777 595 P CB 0.350 32.015 31.700 -0.058 0.000 0.875 596 I N 2.262 122.720 120.570 -0.186 0.000 2.416 596 I HA 0.102 4.266 4.170 -0.010 0.000 0.288 596 I C 0.668 176.584 176.117 -0.335 0.000 1.051 596 I CA -0.142 60.964 61.300 -0.324 0.000 1.375 596 I CB 0.237 37.941 38.000 -0.494 0.000 1.407 596 I HN 0.167 nan 8.210 nan 0.000 0.516 597 L N 7.930 128.961 121.223 -0.320 0.000 2.287 597 L HA 0.407 4.741 4.340 -0.010 0.000 0.280 597 L C -0.265 176.486 176.870 -0.198 0.000 1.055 597 L CA -0.324 54.365 54.840 -0.252 0.000 0.863 597 L CB 0.160 42.016 42.059 -0.339 0.000 1.245 597 L HN 0.472 nan 8.230 nan 0.000 0.432 598 F N 0.000 119.981 119.950 0.051 0.000 2.286 598 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 598 F CA 0.000 58.084 58.000 0.140 0.000 1.383 598 F CB 0.000 39.076 39.000 0.126 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574