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 3fnm_1_B DATA FIRST_RESID 380 DATA SEQUENCE TTHYSVADRW GNAVSVTYTI NASYGSAASI DGAGFLLNNE MDDFSIKPGN DATA SEQUENCE PNLYGLVGGD ANAIEANKRP LSSMSPTIVL KNNKVFLVVG SPGGSRIITT DATA SEQUENCE VLQVISNVID YNMNISEAVS APRFHMQWLP DELRIEKFGM PADVKDNLTK DATA SEQUENCE MGYQIVTKPV MGDVNAIQVL PKTKGSVFYG STDPRKEF 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 380 T HA 0.000 nan 4.350 nan 0.000 0.228 380 T C 0.000 174.581 174.700 -0.199 0.000 1.109 380 T CA 0.000 61.870 62.100 -0.383 0.000 1.349 380 T CB 0.000 68.645 68.868 -0.371 0.000 0.612 381 T N 0.348 114.900 114.554 -0.003 0.000 2.932 381 T HA 0.619 4.969 4.350 0.000 0.000 0.318 381 T C -2.108 172.741 174.700 0.248 0.000 1.265 381 T CA -0.550 61.639 62.100 0.149 0.000 1.036 381 T CB 1.465 70.434 68.868 0.168 0.000 1.209 381 T HN 0.862 nan 8.240 nan 0.000 0.484 382 H N 2.366 121.526 119.070 0.150 0.000 2.572 382 H HA 0.705 5.261 4.556 0.000 0.000 0.359 382 H C -1.300 174.132 175.328 0.174 0.000 1.134 382 H CA -0.472 55.631 56.048 0.092 0.000 1.187 382 H CB 0.920 30.699 29.762 0.029 0.000 1.597 382 H HN 0.661 nan 8.280 nan 0.000 0.524 383 Y N 0.530 120.407 120.300 -0.705 0.000 2.553 383 Y HA 0.764 5.314 4.550 0.000 0.000 0.347 383 Y C -1.322 174.303 175.900 -0.458 0.000 1.019 383 Y CA -1.113 56.751 58.100 -0.392 0.000 1.032 383 Y CB 1.489 39.821 38.460 -0.214 0.000 1.284 383 Y HN 0.514 nan 8.280 nan 0.000 0.466 384 S N 1.480 117.192 115.700 0.021 0.000 2.536 384 S HA 0.808 5.278 4.470 0.000 0.000 0.287 384 S C -1.399 173.243 174.600 0.070 0.000 1.101 384 S CA -0.756 57.464 58.200 0.034 0.000 0.950 384 S CB 1.910 65.194 63.200 0.140 0.000 1.056 384 S HN 0.610 nan 8.310 nan 0.000 0.481 385 V N 1.296 121.239 119.914 0.048 0.000 2.760 385 V HA 0.948 5.068 4.120 0.000 0.000 0.309 385 V C -0.578 175.538 176.094 0.036 0.000 1.077 385 V CA -0.685 61.637 62.300 0.037 0.000 0.910 385 V CB 1.697 33.547 31.823 0.046 0.000 1.008 385 V HN 1.045 nan 8.190 nan 0.000 0.424 386 A N 2.926 125.747 122.820 0.001 0.000 2.455 386 A HA 0.902 5.223 4.320 0.000 0.000 0.300 386 A C -1.262 176.244 177.584 -0.130 0.000 1.040 386 A CA -0.548 51.515 52.037 0.044 0.000 0.697 386 A CB 1.791 20.919 19.000 0.213 0.000 1.265 386 A HN 0.969 nan 8.150 nan 0.000 0.407 387 D N 0.045 120.428 120.400 -0.028 0.000 2.525 387 D HA 0.391 5.031 4.640 0.000 0.000 0.249 387 D C 1.031 177.268 176.300 -0.106 0.000 1.072 387 D CA -0.638 53.273 54.000 -0.149 0.000 1.067 387 D CB 0.627 41.471 40.800 0.073 0.000 1.282 387 D HN 0.494 nan 8.370 nan 0.000 0.587 388 R N -0.640 119.630 120.500 -0.383 0.000 2.235 388 R HA 0.005 4.345 4.340 0.000 0.000 0.213 388 R C 0.499 176.638 176.300 -0.269 0.000 1.059 388 R CA 0.481 56.370 56.100 -0.353 0.000 0.997 388 R CB -0.248 29.645 30.300 -0.680 0.000 0.884 388 R HN 0.482 nan 8.270 nan 0.000 0.462 389 W N 0.642 121.988 121.300 0.076 0.000 3.139 389 W HA 0.301 4.962 4.660 0.001 0.000 0.260 389 W C 0.733 177.292 176.519 0.067 0.000 1.312 389 W CA 0.671 58.050 57.345 0.057 0.000 1.606 389 W CB 0.393 29.870 29.460 0.029 0.000 1.118 389 W HN 0.520 nan 8.180 nan 0.000 0.675 390 G N 0.904 109.858 108.800 0.257 0.000 2.144 390 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 390 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 390 G C 0.086 175.091 174.900 0.173 0.000 0.988 390 G CA -0.510 44.706 45.100 0.193 0.000 0.659 390 G HN 0.133 nan 8.290 nan 0.000 0.522 391 N N 0.916 119.735 118.700 0.197 0.000 2.529 391 N HA 0.596 5.336 4.740 0.000 0.000 0.278 391 N C 0.122 175.708 175.510 0.126 0.000 1.146 391 N CA 0.857 53.993 53.050 0.143 0.000 0.980 391 N CB 1.676 40.247 38.487 0.140 0.000 1.124 391 N HN 0.831 nan 8.380 nan 0.000 0.458 392 A N 1.407 124.282 122.820 0.092 0.000 2.393 392 A HA 0.636 4.956 4.320 0.000 0.000 0.306 392 A C -0.856 176.754 177.584 0.043 0.000 1.050 392 A CA -0.608 51.475 52.037 0.078 0.000 0.724 392 A CB 1.250 20.301 19.000 0.086 0.000 1.248 392 A HN 0.353 nan 8.150 nan 0.000 0.424 393 V N 1.207 121.135 119.914 0.024 0.000 2.577 393 V HA 0.692 4.812 4.120 0.000 0.000 0.303 393 V C -0.053 176.003 176.094 -0.064 0.000 1.042 393 V CA -0.450 61.837 62.300 -0.021 0.000 0.872 393 V CB 1.847 33.655 31.823 -0.025 0.000 0.998 393 V HN 0.902 nan 8.190 nan 0.000 0.423 394 S N 3.902 119.547 115.700 -0.092 0.000 2.733 394 S HA 0.713 5.183 4.470 0.000 0.000 0.307 394 S C -0.968 173.491 174.600 -0.235 0.000 1.127 394 S CA -0.374 57.768 58.200 -0.096 0.000 1.097 394 S CB 1.091 64.337 63.200 0.076 0.000 1.003 394 S HN 0.502 nan 8.310 nan 0.000 0.477 395 V N 5.157 124.680 119.914 -0.651 0.000 2.409 395 V HA 0.529 4.650 4.120 0.000 0.000 0.291 395 V C -0.124 175.566 176.094 -0.674 0.000 1.020 395 V CA -0.602 61.249 62.300 -0.748 0.000 0.848 395 V CB 1.791 32.793 31.823 -1.369 0.000 0.990 395 V HN 0.861 nan 8.190 nan 0.000 0.430 396 T N 5.678 120.123 114.554 -0.181 0.000 2.779 396 T HA 0.741 5.091 4.350 0.000 0.000 0.280 396 T C -0.903 173.864 174.700 0.111 0.000 0.987 396 T CA -0.395 61.731 62.100 0.045 0.000 0.966 396 T CB 1.143 70.111 68.868 0.167 0.000 0.933 396 T HN 0.713 nan 8.240 nan 0.000 0.442 397 Y N -0.119 120.144 120.300 -0.062 0.000 2.655 397 Y HA 0.882 5.432 4.550 0.001 0.000 0.336 397 Y C -0.827 175.047 175.900 -0.043 0.000 1.154 397 Y CA -1.597 56.477 58.100 -0.044 0.000 1.055 397 Y CB 1.404 39.852 38.460 -0.021 0.000 1.295 397 Y HN 0.686 nan 8.280 nan 0.000 0.465 398 T N 1.153 115.552 114.554 -0.259 0.000 2.770 398 T HA 0.471 4.822 4.350 0.000 0.000 0.323 398 T C -0.709 173.850 174.700 -0.234 0.000 1.683 398 T CA -0.194 61.739 62.100 -0.278 0.000 1.024 398 T CB 0.601 69.365 68.868 -0.173 0.000 1.557 398 T HN 1.039 nan 8.240 nan 0.000 0.494 399 I N 1.422 121.871 120.570 -0.202 0.000 3.974 399 I HA 0.500 4.670 4.170 0.000 0.000 0.334 399 I C 0.908 176.982 176.117 -0.071 0.000 1.437 399 I CA -0.402 60.834 61.300 -0.108 0.000 1.113 399 I CB -0.165 37.790 38.000 -0.075 0.000 1.063 399 I HN 0.673 nan 8.210 nan 0.000 0.400 400 N N 2.495 121.139 118.700 -0.094 0.000 3.133 400 N HA -0.238 4.502 4.740 0.000 0.000 0.227 400 N C 0.453 175.933 175.510 -0.050 0.000 0.528 400 N CA 1.810 54.836 53.050 -0.039 0.000 1.980 400 N CB -1.349 37.152 38.487 0.024 0.000 1.651 400 N HN 0.574 nan 8.380 nan 0.000 0.346 401 A N 0.343 123.158 122.820 -0.008 0.000 2.366 401 A HA 0.457 4.778 4.320 0.000 0.000 0.250 401 A C 0.448 178.011 177.584 -0.034 0.000 1.099 401 A CA 0.952 52.991 52.037 0.003 0.000 0.794 401 A CB -0.076 18.937 19.000 0.021 0.000 1.056 401 A HN 0.950 nan 8.150 nan 0.000 0.499 402 S N -0.044 115.679 115.700 0.038 0.000 2.555 402 S HA 0.215 4.685 4.470 0.000 0.000 0.293 402 S C -0.338 174.318 174.600 0.094 0.000 1.248 402 S CA 0.653 58.859 58.200 0.009 0.000 1.096 402 S CB -1.071 62.242 63.200 0.189 0.000 0.881 402 S HN 0.967 nan 8.310 nan 0.000 0.498 403 Y N 1.768 122.079 120.300 0.017 0.000 4.490 403 Y HA -0.272 4.279 4.550 0.001 0.000 0.233 403 Y C 1.357 177.258 175.900 0.002 0.000 1.101 403 Y CA 1.247 59.353 58.100 0.010 0.000 2.010 403 Y CB -2.231 36.240 38.460 0.018 0.000 1.622 403 Y HN 1.319 nan 8.280 nan 0.000 0.675 404 G N 0.364 109.197 108.800 0.055 0.000 2.596 404 G HA2 -0.403 3.558 3.960 0.000 0.000 0.295 404 G HA3 -0.403 3.558 3.960 0.000 0.000 0.295 404 G C 1.068 176.004 174.900 0.059 0.000 1.240 404 G CA 1.496 46.620 45.100 0.039 0.000 0.985 404 G HN 1.427 nan 8.290 nan 0.000 0.555 405 S N 0.505 116.237 115.700 0.052 0.000 2.603 405 S HA 0.349 4.819 4.470 0.000 0.000 0.229 405 S C 2.142 176.767 174.600 0.042 0.000 0.972 405 S CA 1.695 59.920 58.200 0.042 0.000 0.935 405 S CB -0.297 62.924 63.200 0.034 0.000 0.769 405 S HN 2.671 nan 8.310 nan 0.000 0.536 406 A N -0.447 122.411 122.820 0.063 0.000 3.413 406 A HA -0.079 4.241 4.320 0.000 0.000 0.268 406 A C 0.752 178.344 177.584 0.012 0.000 1.128 406 A CA 1.078 53.144 52.037 0.048 0.000 1.062 406 A CB -2.424 16.593 19.000 0.029 0.000 1.121 406 A HN 1.868 nan 8.150 nan 0.000 0.895 407 A N 0.003 122.825 122.820 0.003 0.000 2.305 407 A HA 0.744 5.065 4.320 0.000 0.000 0.322 407 A C 0.403 177.952 177.584 -0.059 0.000 1.187 407 A CA 0.551 52.572 52.037 -0.027 0.000 0.825 407 A CB 0.759 19.743 19.000 -0.026 0.000 1.164 407 A HN 1.076 nan 8.150 nan 0.000 0.498 408 S N 1.164 116.804 115.700 -0.100 0.000 2.681 408 S HA 0.563 5.033 4.470 0.000 0.000 0.299 408 S C -0.160 174.267 174.600 -0.289 0.000 1.113 408 S CA -0.577 57.506 58.200 -0.194 0.000 1.013 408 S CB 0.943 64.057 63.200 -0.143 0.000 1.076 408 S HN 0.550 nan 8.310 nan 0.000 0.534 409 I N 2.670 122.907 120.570 -0.555 0.000 2.337 409 I HA 0.138 4.308 4.170 0.000 0.000 0.291 409 I C 0.403 176.350 176.117 -0.283 0.000 1.046 409 I CA -0.440 60.576 61.300 -0.473 0.000 1.324 409 I CB 0.123 37.678 38.000 -0.741 0.000 1.409 409 I HN 0.613 nan 8.210 nan 0.000 0.494 410 D N 5.045 125.350 120.400 -0.158 0.000 2.487 410 D HA 0.250 4.890 4.640 0.000 0.000 0.243 410 D C 1.246 177.505 176.300 -0.068 0.000 1.154 410 D CA 1.602 55.545 54.000 -0.094 0.000 0.876 410 D CB 0.696 41.459 40.800 -0.061 0.000 1.161 410 D HN 0.867 nan 8.370 nan 0.000 0.478 411 G N 2.479 111.253 108.800 -0.044 0.000 2.225 411 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 411 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 411 G C 0.831 175.738 174.900 0.012 0.000 0.988 411 G CA 0.576 45.669 45.100 -0.012 0.000 0.625 411 G HN 0.897 nan 8.290 nan 0.000 0.527 412 A N -0.630 122.187 122.820 -0.005 0.000 2.211 412 A HA 0.633 4.953 4.320 0.000 0.000 0.208 412 A C 2.519 180.187 177.584 0.140 0.000 1.250 412 A CA 1.816 53.911 52.037 0.096 0.000 0.935 412 A CB -0.068 19.032 19.000 0.167 0.000 0.982 412 A HN 2.334 nan 8.150 nan 0.000 0.490 413 G N -0.737 108.067 108.800 0.006 0.000 2.148 413 G HA2 -0.252 3.709 3.960 0.000 0.000 0.254 413 G HA3 -0.252 3.709 3.960 0.000 0.000 0.254 413 G C 0.050 175.018 174.900 0.113 0.000 0.981 413 G CA 0.609 45.738 45.100 0.048 0.000 0.670 413 G HN 1.459 nan 8.290 nan 0.000 0.528 414 F N -0.899 119.062 119.950 0.019 0.000 2.546 414 F HA 0.840 5.367 4.527 0.001 0.000 0.320 414 F C -0.001 175.812 175.800 0.022 0.000 1.076 414 F CA -2.191 55.822 58.000 0.021 0.000 0.928 414 F CB 1.154 40.164 39.000 0.016 0.000 1.189 414 F HN -0.011 nan 8.300 nan 0.000 0.465 415 L N 3.659 125.000 121.223 0.196 0.000 2.397 415 L HA 0.313 4.654 4.340 0.000 0.000 0.271 415 L C -0.193 176.796 176.870 0.197 0.000 1.148 415 L CA -0.530 54.377 54.840 0.113 0.000 0.825 415 L CB 1.026 43.164 42.059 0.132 0.000 1.117 415 L HN 0.639 nan 8.230 nan 0.000 0.456 416 L N 3.011 124.288 121.223 0.089 0.000 2.349 416 L HA 0.169 4.509 4.340 0.000 0.000 0.275 416 L C 0.361 177.283 176.870 0.087 0.000 1.115 416 L CA -0.542 54.370 54.840 0.119 0.000 0.820 416 L CB 0.896 42.986 42.059 0.051 0.000 1.135 416 L HN 0.694 nan 8.230 nan 0.000 0.445 417 N N 1.354 120.103 118.700 0.082 0.000 2.344 417 N HA -0.056 4.685 4.740 0.000 0.000 0.236 417 N C -0.146 175.390 175.510 0.044 0.000 1.279 417 N CA -0.358 52.717 53.050 0.041 0.000 0.882 417 N CB 0.239 38.742 38.487 0.027 0.000 1.110 417 N HN 0.601 nan 8.380 nan 0.000 0.436 418 N N -0.477 118.243 118.700 0.034 0.000 2.635 418 N HA 0.099 4.839 4.740 0.000 0.000 0.307 418 N C -0.248 175.289 175.510 0.046 0.000 1.433 418 N CA -0.366 52.709 53.050 0.042 0.000 0.973 418 N CB 0.798 39.307 38.487 0.036 0.000 1.304 418 N HN 0.677 nan 8.380 nan 0.000 0.507 419 E N 0.307 120.531 120.200 0.040 0.000 2.338 419 E HA 0.061 4.411 4.350 0.000 0.000 0.197 419 E C 1.382 178.008 176.600 0.044 0.000 1.007 419 E CA 0.727 57.140 56.400 0.021 0.000 0.849 419 E CB -0.014 29.682 29.700 -0.008 0.000 0.774 419 E HN 0.325 nan 8.360 nan 0.000 0.506 420 M N -0.107 119.564 119.600 0.118 0.000 2.358 420 M HA -0.131 4.349 4.480 0.000 0.000 0.264 420 M C 1.399 177.841 176.300 0.237 0.000 1.064 420 M CA 1.175 56.626 55.300 0.253 0.000 1.093 420 M CB -0.701 32.031 32.600 0.220 0.000 1.401 420 M HN 0.063 nan 8.290 nan 0.000 0.440 421 D N 0.556 121.034 120.400 0.130 0.000 2.348 421 D HA -0.131 4.510 4.640 0.000 0.000 0.216 421 D C 1.092 177.460 176.300 0.113 0.000 0.970 421 D CA 0.735 54.801 54.000 0.110 0.000 0.889 421 D CB 0.143 40.978 40.800 0.058 0.000 0.912 421 D HN 0.161 nan 8.370 nan 0.000 0.524 422 D N -0.846 119.594 120.400 0.067 0.000 2.317 422 D HA -0.016 4.625 4.640 0.000 0.000 0.211 422 D C 0.143 176.424 176.300 -0.032 0.000 0.966 422 D CA 0.218 54.223 54.000 0.008 0.000 0.876 422 D CB -0.005 40.746 40.800 -0.081 0.000 0.927 422 D HN 0.201 nan 8.370 nan 0.000 0.519 423 F N 0.604 120.587 119.950 0.055 0.000 2.440 423 F HA 0.092 4.619 4.527 0.001 0.000 0.323 423 F C 1.335 177.166 175.800 0.051 0.000 1.192 423 F CA -0.547 57.481 58.000 0.047 0.000 1.252 423 F CB 0.535 39.557 39.000 0.037 0.000 1.214 423 F HN -0.381 nan 8.300 nan 0.000 0.578 424 S N 2.710 118.586 115.700 0.294 0.000 2.422 424 S HA 0.243 4.713 4.470 0.000 0.000 0.283 424 S C 0.991 175.674 174.600 0.138 0.000 1.163 424 S CA -0.713 57.593 58.200 0.177 0.000 1.054 424 S CB -0.385 62.899 63.200 0.141 0.000 0.967 424 S HN 0.568 nan 8.310 nan 0.000 0.499 425 I N 2.035 122.670 120.570 0.108 0.000 3.419 425 I HA 0.450 4.620 4.170 0.000 0.000 0.286 425 I C 0.450 176.588 176.117 0.035 0.000 1.268 425 I CA 0.108 61.444 61.300 0.060 0.000 1.414 425 I CB -0.060 37.976 38.000 0.060 0.000 1.074 425 I HN 0.457 nan 8.210 nan 0.000 0.457 426 K N 1.756 122.183 120.400 0.045 0.000 2.570 426 K HA 0.432 4.752 4.320 0.000 0.000 0.256 426 K C -2.951 173.677 176.600 0.046 0.000 0.939 426 K CA -1.538 54.770 56.287 0.034 0.000 0.833 426 K CB 1.980 34.497 32.500 0.028 0.000 1.318 426 K HN -0.256 nan 8.250 nan 0.000 0.433 427 P HA 0.052 nan 4.420 nan 0.000 0.263 427 P C 0.459 177.791 177.300 0.054 0.000 1.195 427 P CA 1.287 64.419 63.100 0.054 0.000 0.762 427 P CB 0.695 32.422 31.700 0.046 0.000 0.799 428 G N 2.535 111.377 108.800 0.069 0.000 2.225 428 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 428 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 428 G C 0.452 175.381 174.900 0.049 0.000 0.988 428 G CA 0.056 45.194 45.100 0.063 0.000 0.625 428 G HN 0.691 nan 8.290 nan 0.000 0.527 429 N N 2.453 121.183 118.700 0.050 0.000 2.452 429 N HA 0.472 5.212 4.740 0.000 0.000 0.266 429 N C -1.916 173.626 175.510 0.053 0.000 1.175 429 N CA -0.944 52.131 53.050 0.043 0.000 0.945 429 N CB 0.987 39.499 38.487 0.041 0.000 1.063 429 N HN 0.231 nan 8.380 nan 0.000 0.472 430 P HA 0.152 nan 4.420 nan 0.000 0.280 430 P C -0.848 176.479 177.300 0.045 0.000 1.244 430 P CA -0.472 62.657 63.100 0.049 0.000 0.784 430 P CB 0.801 32.518 31.700 0.029 0.000 0.913 431 N N 3.358 122.096 118.700 0.063 0.000 2.531 431 N HA 0.108 4.848 4.740 0.000 0.000 0.301 431 N C 1.197 176.688 175.510 -0.032 0.000 1.310 431 N CA -0.496 52.577 53.050 0.037 0.000 0.949 431 N CB -0.535 38.001 38.487 0.081 0.000 1.111 431 N HN 0.198 nan 8.380 nan 0.000 0.565 432 L N -1.534 119.600 121.223 -0.148 0.000 2.261 432 L HA -0.132 4.208 4.340 0.000 0.000 0.216 432 L C 0.772 177.339 176.870 -0.504 0.000 1.114 432 L CA 1.338 55.953 54.840 -0.374 0.000 0.777 432 L CB -0.487 41.232 42.059 -0.568 0.000 0.910 432 L HN 0.488 nan 8.230 nan 0.000 0.440 433 Y N -1.065 119.267 120.300 0.053 0.000 2.555 433 Y HA 0.344 4.895 4.550 0.001 0.000 0.259 433 Y C 1.659 177.604 175.900 0.075 0.000 1.179 433 Y CA 0.126 58.264 58.100 0.062 0.000 1.230 433 Y CB 0.180 38.677 38.460 0.061 0.000 1.146 433 Y HN 0.142 nan 8.280 nan 0.000 0.526 434 G N 0.706 109.588 108.800 0.137 0.000 2.155 434 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 434 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 434 G C -0.039 174.945 174.900 0.140 0.000 0.983 434 G CA -0.017 45.150 45.100 0.111 0.000 0.676 434 G HN 0.300 nan 8.290 nan 0.000 0.528 435 L N 0.423 121.755 121.223 0.181 0.000 2.371 435 L HA 0.639 4.979 4.340 0.000 0.000 0.272 435 L C 1.071 178.037 176.870 0.161 0.000 1.124 435 L CA -0.805 54.149 54.840 0.190 0.000 0.816 435 L CB 1.376 43.554 42.059 0.199 0.000 1.129 435 L HN 0.248 nan 8.230 nan 0.000 0.448 436 V N -0.292 119.734 119.914 0.188 0.000 3.103 436 V HA 1.090 5.210 4.120 0.000 0.000 0.318 436 V C -0.031 176.165 176.094 0.170 0.000 1.114 436 V CA -0.260 62.142 62.300 0.169 0.000 1.020 436 V CB 1.647 33.573 31.823 0.171 0.000 1.085 436 V HN 0.848 nan 8.190 nan 0.000 0.446 437 G N -0.927 107.958 108.800 0.142 0.000 2.548 437 G HA2 0.798 4.759 3.960 0.000 0.000 0.301 437 G HA3 0.798 4.759 3.960 0.000 0.000 0.301 437 G C -0.469 174.493 174.900 0.104 0.000 1.349 437 G CA 0.059 45.233 45.100 0.123 0.000 0.792 437 G HN 1.448 nan 8.290 nan 0.000 0.481 438 G N -1.152 107.701 108.800 0.089 0.000 3.433 438 G HA2 0.442 4.402 3.960 0.000 0.000 0.173 438 G HA3 0.442 4.402 3.960 0.000 0.000 0.173 438 G C 0.061 174.999 174.900 0.064 0.000 1.196 438 G CA 0.755 45.897 45.100 0.070 0.000 1.062 438 G HN 0.403 nan 8.290 nan 0.000 0.699 439 D N 0.849 121.280 120.400 0.052 0.000 2.097 439 D HA 0.019 4.660 4.640 0.000 0.000 0.197 439 D C 2.689 179.024 176.300 0.058 0.000 0.984 439 D CA 1.541 55.568 54.000 0.045 0.000 0.826 439 D CB -0.482 40.339 40.800 0.033 0.000 0.973 439 D HN 0.320 nan 8.370 nan 0.000 0.460 440 A N 0.644 123.499 122.820 0.058 0.000 1.908 440 A HA -0.192 4.128 4.320 0.000 0.000 0.218 440 A C 1.849 179.491 177.584 0.096 0.000 1.181 440 A CA 1.666 53.740 52.037 0.062 0.000 0.627 440 A CB -0.410 18.618 19.000 0.045 0.000 0.818 440 A HN 0.162 nan 8.150 nan 0.000 0.445 441 N N -0.673 118.098 118.700 0.119 0.000 2.321 441 N HA 0.388 5.128 4.740 0.000 0.000 0.242 441 N C -0.028 175.653 175.510 0.285 0.000 1.141 441 N CA 0.463 53.630 53.050 0.194 0.000 0.864 441 N CB -0.136 38.438 38.487 0.145 0.000 1.100 441 N HN 0.422 nan 8.380 nan 0.000 0.510 442 A N 0.260 123.180 122.820 0.168 0.000 2.366 442 A HA 0.333 4.654 4.320 0.000 0.000 0.249 442 A C 0.308 177.847 177.584 -0.075 0.000 1.084 442 A CA -0.313 51.764 52.037 0.067 0.000 0.794 442 A CB 0.082 19.091 19.000 0.015 0.000 1.034 442 A HN 0.379 nan 8.150 nan 0.000 0.491 443 I N 1.145 121.486 120.570 -0.381 0.000 2.556 443 I HA 0.194 4.364 4.170 0.000 0.000 0.284 443 I C 0.657 176.528 176.117 -0.410 0.000 1.114 443 I CA 0.763 61.543 61.300 -0.868 0.000 1.418 443 I CB 0.407 37.959 38.000 -0.748 0.000 1.394 443 I HN 0.676 nan 8.210 nan 0.000 0.552 444 E N 3.796 123.786 120.200 -0.350 0.000 2.383 444 E HA 0.560 4.911 4.350 0.000 0.000 0.275 444 E C -1.005 175.538 176.600 -0.095 0.000 0.918 444 E CA -1.162 55.149 56.400 -0.148 0.000 0.764 444 E CB 2.194 31.863 29.700 -0.051 0.000 1.252 444 E HN 0.661 nan 8.360 nan 0.000 0.449 445 A N 2.557 125.345 122.820 -0.053 0.000 2.566 445 A HA 0.033 4.354 4.320 0.000 0.000 0.245 445 A C 0.544 178.141 177.584 0.022 0.000 1.056 445 A CA 0.467 52.495 52.037 -0.015 0.000 0.757 445 A CB -0.209 18.786 19.000 -0.009 0.000 0.979 445 A HN 0.823 nan 8.150 nan 0.000 0.508 446 N N -0.928 117.801 118.700 0.048 0.000 2.972 446 N HA -0.162 4.578 4.740 0.000 0.000 0.225 446 N C 0.163 175.736 175.510 0.105 0.000 0.883 446 N CA 1.932 55.023 53.050 0.067 0.000 1.010 446 N CB -1.209 37.304 38.487 0.045 0.000 1.052 446 N HN 0.938 nan 8.380 nan 0.000 0.598 447 K N 1.435 121.925 120.400 0.149 0.000 2.258 447 K HA 0.236 4.556 4.320 0.000 0.000 0.264 447 K C -0.100 176.689 176.600 0.315 0.000 1.007 447 K CA -0.114 56.306 56.287 0.222 0.000 0.941 447 K CB 0.567 33.224 32.500 0.261 0.000 0.966 447 K HN 0.064 nan 8.250 nan 0.000 0.480 448 R N 3.945 124.545 120.500 0.167 0.000 2.265 448 R HA 0.273 4.614 4.340 0.000 0.000 0.319 448 R C -2.164 173.998 176.300 -0.230 0.000 1.006 448 R CA -1.931 54.175 56.100 0.010 0.000 0.880 448 R CB 0.981 31.274 30.300 -0.012 0.000 1.077 448 R HN 0.544 nan 8.270 nan 0.000 0.454 449 P HA -0.041 nan 4.420 nan 0.000 0.271 449 P C -0.429 176.573 177.300 -0.497 0.000 1.216 449 P CA -0.512 61.846 63.100 -1.238 0.000 0.776 449 P CB 0.663 31.593 31.700 -1.284 0.000 0.881 450 L N 2.315 123.328 121.223 -0.350 0.000 2.525 450 L HA 0.124 4.464 4.340 0.000 0.000 0.278 450 L C 0.542 177.334 176.870 -0.130 0.000 1.218 450 L CA 1.024 55.773 54.840 -0.152 0.000 0.878 450 L CB -0.039 41.982 42.059 -0.064 0.000 1.127 450 L HN 0.432 nan 8.230 nan 0.000 0.492 451 S N 2.079 117.721 115.700 -0.096 0.000 2.648 451 S HA 0.570 5.040 4.470 0.000 0.000 0.305 451 S C 0.564 175.121 174.600 -0.073 0.000 1.094 451 S CA -0.294 57.853 58.200 -0.088 0.000 0.983 451 S CB 1.756 64.905 63.200 -0.085 0.000 1.101 451 S HN 0.712 nan 8.310 nan 0.000 0.514 452 S N 1.533 117.177 115.700 -0.094 0.000 2.539 452 S HA 0.309 4.780 4.470 0.000 0.000 0.221 452 S C 0.314 174.863 174.600 -0.085 0.000 0.987 452 S CA -0.298 57.850 58.200 -0.086 0.000 0.929 452 S CB -0.124 63.006 63.200 -0.117 0.000 0.832 452 S HN 0.656 nan 8.310 nan 0.000 0.492 453 M N 1.969 121.520 119.600 -0.082 0.000 2.248 453 M HA 0.088 4.569 4.480 0.000 0.000 0.345 453 M C -0.194 176.076 176.300 -0.049 0.000 1.243 453 M CA 0.609 55.870 55.300 -0.064 0.000 1.090 453 M CB 0.353 32.927 32.600 -0.044 0.000 1.683 453 M HN -0.061 nan 8.290 nan 0.000 0.450 454 S N 3.471 119.138 115.700 -0.055 0.000 2.327 454 S HA 0.278 4.749 4.470 0.000 0.000 0.203 454 S C -2.425 172.134 174.600 -0.069 0.000 1.326 454 S CA -1.046 57.119 58.200 -0.058 0.000 1.248 454 S CB 0.047 63.206 63.200 -0.068 0.000 1.199 454 S HN 0.486 nan 8.310 nan 0.000 0.422 455 P HA 0.220 nan 4.420 nan 0.000 0.267 455 P C -0.516 176.787 177.300 0.005 0.000 1.205 455 P CA 0.289 63.418 63.100 0.048 0.000 0.765 455 P CB 0.737 32.498 31.700 0.101 0.000 0.828 456 T N 3.954 118.503 114.554 -0.007 0.000 2.912 456 T HA 0.586 4.936 4.350 0.000 0.000 0.299 456 T C -0.062 174.646 174.700 0.013 0.000 1.052 456 T CA -0.362 61.732 62.100 -0.010 0.000 0.996 456 T CB 1.047 69.894 68.868 -0.035 0.000 1.070 456 T HN 0.223 nan 8.240 nan 0.000 0.465 457 I N 2.093 122.677 120.570 0.022 0.000 2.465 457 I HA 0.534 4.705 4.170 0.000 0.000 0.291 457 I C -0.699 175.448 176.117 0.050 0.000 1.014 457 I CA -1.094 60.229 61.300 0.039 0.000 1.093 457 I CB 2.073 40.099 38.000 0.044 0.000 1.267 457 I HN 0.260 nan 8.210 nan 0.000 0.431 458 V N 6.876 126.836 119.914 0.078 0.000 2.435 458 V HA 0.474 4.594 4.120 0.000 0.000 0.290 458 V C -0.012 176.186 176.094 0.173 0.000 1.030 458 V CA -0.569 61.806 62.300 0.125 0.000 0.881 458 V CB 1.677 33.608 31.823 0.182 0.000 0.983 458 V HN 0.462 nan 8.190 nan 0.000 0.445 459 L N 4.296 125.591 121.223 0.121 0.000 2.334 459 L HA 0.664 5.004 4.340 0.000 0.000 0.273 459 L C -0.142 176.747 176.870 0.032 0.000 1.013 459 L CA -0.654 54.244 54.840 0.096 0.000 0.816 459 L CB 1.868 43.957 42.059 0.051 0.000 1.278 459 L HN 0.553 nan 8.230 nan 0.000 0.431 460 K N 2.500 122.895 120.400 -0.010 0.000 2.502 460 K HA 0.302 4.622 4.320 0.000 0.000 0.254 460 K C -0.400 176.155 176.600 -0.075 0.000 0.947 460 K CA -0.433 55.771 56.287 -0.138 0.000 0.834 460 K CB 0.839 33.130 32.500 -0.348 0.000 1.112 460 K HN 0.713 nan 8.250 nan 0.000 0.427 461 N N 3.859 122.519 118.700 -0.068 0.000 2.735 461 N HA -0.241 4.500 4.740 0.000 0.000 0.248 461 N C -0.603 174.895 175.510 -0.019 0.000 1.083 461 N CA 0.636 53.660 53.050 -0.043 0.000 0.703 461 N CB -0.780 37.678 38.487 -0.049 0.000 1.005 461 N HN 0.863 nan 8.380 nan 0.000 0.550 462 N N -1.985 116.709 118.700 -0.009 0.000 2.863 462 N HA -0.179 4.562 4.740 0.000 0.000 0.245 462 N C -0.773 174.751 175.510 0.023 0.000 1.001 462 N CA 1.511 54.566 53.050 0.008 0.000 0.901 462 N CB -0.393 38.098 38.487 0.007 0.000 1.124 462 N HN 0.567 nan 8.380 nan 0.000 0.582 463 K N 0.508 120.924 120.400 0.025 0.000 2.123 463 K HA 0.474 4.794 4.320 0.000 0.000 0.248 463 K C 0.318 176.964 176.600 0.078 0.000 0.969 463 K CA -0.727 55.586 56.287 0.043 0.000 0.882 463 K CB 1.812 34.329 32.500 0.028 0.000 1.080 463 K HN -0.198 nan 8.250 nan 0.000 0.441 464 V N 3.019 122.984 119.914 0.086 0.000 2.599 464 V HA -0.083 4.038 4.120 0.000 0.000 0.300 464 V C 0.494 176.692 176.094 0.172 0.000 1.034 464 V CA 0.750 63.118 62.300 0.114 0.000 1.115 464 V CB -0.018 31.867 31.823 0.104 0.000 0.934 464 V HN 0.749 nan 8.190 nan 0.000 0.485 465 F N 5.192 125.146 119.950 0.008 0.000 2.495 465 F HA 0.485 5.012 4.527 0.000 0.000 0.272 465 F C 0.315 176.128 175.800 0.022 0.000 0.919 465 F CA 0.346 58.347 58.000 0.003 0.000 1.178 465 F CB 0.505 39.503 39.000 -0.002 0.000 1.030 465 F HN 0.238 nan 8.300 nan 0.000 0.777 466 L N 1.497 122.663 121.223 -0.096 0.000 2.401 466 L HA 0.615 4.956 4.340 0.000 0.000 0.266 466 L C -1.401 175.458 176.870 -0.018 0.000 0.991 466 L CA -1.146 53.598 54.840 -0.160 0.000 0.818 466 L CB 2.379 44.330 42.059 -0.179 0.000 1.321 466 L HN -0.368 nan 8.230 nan 0.000 0.413 467 V N 3.009 122.921 119.914 -0.003 0.000 2.407 467 V HA 0.668 4.789 4.120 0.000 0.000 0.291 467 V C -0.513 175.610 176.094 0.047 0.000 1.018 467 V CA -0.630 61.697 62.300 0.046 0.000 0.842 467 V CB 2.175 34.044 31.823 0.076 0.000 0.996 467 V HN 0.493 nan 8.190 nan 0.000 0.426 468 V N 3.573 123.501 119.914 0.025 0.000 3.120 468 V HA 1.051 5.171 4.120 0.000 0.000 0.303 468 V C -0.142 175.753 176.094 -0.333 0.000 1.238 468 V CA 0.621 62.873 62.300 -0.080 0.000 1.008 468 V CB 2.284 34.056 31.823 -0.086 0.000 1.064 468 V HN 1.226 nan 8.190 nan 0.000 0.434 469 G N 2.326 110.694 108.800 -0.719 0.000 2.441 469 G HA2 0.645 4.605 3.960 0.000 0.000 0.294 469 G HA3 0.645 4.605 3.960 0.000 0.000 0.294 469 G C -1.394 173.074 174.900 -0.720 0.000 1.393 469 G CA 0.210 44.638 45.100 -1.120 0.000 0.796 469 G HN 1.426 nan 8.290 nan 0.000 0.494 470 S N -0.182 115.298 115.700 -0.368 0.000 2.552 470 S HA 0.832 5.302 4.470 0.000 0.000 0.272 470 S C -2.989 171.616 174.600 0.008 0.000 1.150 470 S CA -0.687 57.465 58.200 -0.080 0.000 0.849 470 S CB 2.439 65.597 63.200 -0.071 0.000 1.113 470 S HN 0.591 nan 8.310 nan 0.000 0.458 471 P HA 0.601 nan 4.420 nan 0.000 0.282 471 P C 0.283 177.661 177.300 0.129 0.000 1.287 471 P CA 0.198 63.339 63.100 0.069 0.000 0.792 471 P CB 0.811 32.583 31.700 0.120 0.000 1.163 472 G N -2.518 106.348 108.800 0.111 0.000 2.215 472 G HA2 0.223 4.183 3.960 0.000 0.000 0.187 472 G HA3 0.223 4.183 3.960 0.000 0.000 0.187 472 G C 0.577 175.396 174.900 -0.134 0.000 1.039 472 G CA 0.478 45.685 45.100 0.179 0.000 0.771 472 G HN 0.847 nan 8.290 nan 0.000 0.507 473 G N 0.709 109.225 108.800 -0.474 0.000 2.660 473 G HA2 -0.164 3.796 3.960 0.000 0.000 0.321 473 G HA3 -0.164 3.796 3.960 0.000 0.000 0.321 473 G C 1.931 176.505 174.900 -0.543 0.000 1.246 473 G CA 2.717 47.141 45.100 -1.128 0.000 1.000 473 G HN 2.002 nan 8.290 nan 0.000 0.550 474 S N 0.168 115.620 115.700 -0.413 0.000 2.419 474 S HA -0.080 4.390 4.470 0.000 0.000 0.233 474 S C 2.100 176.686 174.600 -0.024 0.000 1.016 474 S CA 1.941 60.099 58.200 -0.070 0.000 0.974 474 S CB -0.145 63.135 63.200 0.133 0.000 0.786 474 S HN 0.677 nan 8.310 nan 0.000 0.492 475 R N 0.844 121.229 120.500 -0.192 0.000 2.316 475 R HA 0.382 4.722 4.340 0.000 0.000 0.202 475 R C 1.829 178.057 176.300 -0.119 0.000 1.029 475 R CA 0.542 56.459 56.100 -0.305 0.000 1.018 475 R CB -0.717 29.332 30.300 -0.419 0.000 0.888 475 R HN 0.512 nan 8.270 nan 0.000 0.471 476 I N 0.061 120.571 120.570 -0.100 0.000 2.179 476 I HA -0.293 3.877 4.170 0.000 0.000 0.242 476 I C 1.858 177.940 176.117 -0.059 0.000 1.088 476 I CA 1.459 62.709 61.300 -0.082 0.000 1.357 476 I CB -0.234 37.707 38.000 -0.099 0.000 1.051 476 I HN 0.102 nan 8.210 nan 0.000 0.409 477 I N 0.690 121.242 120.570 -0.030 0.000 2.163 477 I HA -0.323 3.847 4.170 0.000 0.000 0.243 477 I C 2.797 178.906 176.117 -0.015 0.000 1.085 477 I CA 2.171 63.460 61.300 -0.017 0.000 1.347 477 I CB -0.766 37.239 38.000 0.008 0.000 1.044 477 I HN 0.425 nan 8.210 nan 0.000 0.408 478 T N -2.785 111.784 114.554 0.025 0.000 2.857 478 T HA -0.118 4.232 4.350 0.000 0.000 0.266 478 T C 1.858 176.506 174.700 -0.086 0.000 1.048 478 T CA 1.637 63.734 62.100 -0.005 0.000 1.139 478 T CB -0.785 68.156 68.868 0.122 0.000 0.874 478 T HN 0.199 nan 8.240 nan 0.000 0.455 479 T N 1.954 116.464 114.554 -0.074 0.000 2.652 479 T HA -0.085 4.265 4.350 0.000 0.000 0.267 479 T C 2.086 176.731 174.700 -0.092 0.000 1.039 479 T CA 1.586 63.630 62.100 -0.094 0.000 1.153 479 T CB -0.688 68.133 68.868 -0.079 0.000 0.863 479 T HN 0.256 nan 8.240 nan 0.000 0.428 480 V N 2.308 122.170 119.914 -0.088 0.000 2.358 480 V HA -0.135 3.986 4.120 0.000 0.000 0.246 480 V C 2.481 178.531 176.094 -0.074 0.000 1.047 480 V CA 1.794 64.039 62.300 -0.092 0.000 1.035 480 V CB -0.857 30.904 31.823 -0.104 0.000 0.658 480 V HN 0.530 nan 8.190 nan 0.000 0.452 481 L N -0.494 120.688 121.223 -0.068 0.000 2.083 481 L HA -0.170 4.171 4.340 0.000 0.000 0.209 481 L C 2.244 179.076 176.870 -0.063 0.000 1.083 481 L CA 1.823 56.629 54.840 -0.056 0.000 0.752 481 L CB -1.171 40.861 42.059 -0.044 0.000 0.899 481 L HN 0.236 nan 8.230 nan 0.000 0.433 482 Q N 0.139 119.881 119.800 -0.096 0.000 2.124 482 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 482 Q C 2.348 178.326 176.000 -0.036 0.000 0.977 482 Q CA 1.815 57.564 55.803 -0.089 0.000 0.850 482 Q CB -0.267 28.361 28.738 -0.184 0.000 0.901 482 Q HN 0.554 nan 8.270 nan 0.000 0.429 483 V N 0.882 120.768 119.914 -0.047 0.000 2.358 483 V HA -0.254 3.866 4.120 0.000 0.000 0.246 483 V C 2.093 178.172 176.094 -0.024 0.000 1.047 483 V CA 1.538 63.821 62.300 -0.030 0.000 1.035 483 V CB -0.418 31.377 31.823 -0.046 0.000 0.658 483 V HN 0.350 nan 8.190 nan 0.000 0.452 484 I N 0.076 120.627 120.570 -0.031 0.000 2.226 484 I HA -0.233 3.937 4.170 0.000 0.000 0.245 484 I C 2.718 178.821 176.117 -0.024 0.000 1.100 484 I CA 1.851 63.142 61.300 -0.016 0.000 1.374 484 I CB -0.446 37.547 38.000 -0.012 0.000 1.057 484 I HN 0.347 nan 8.210 nan 0.000 0.413 485 S N 1.094 116.764 115.700 -0.051 0.000 2.368 485 S HA -0.169 4.301 4.470 0.000 0.000 0.224 485 S C 1.882 176.371 174.600 -0.186 0.000 1.029 485 S CA 1.556 59.680 58.200 -0.128 0.000 0.988 485 S CB -0.303 62.838 63.200 -0.098 0.000 0.838 485 S HN 0.391 nan 8.310 nan 0.000 0.462 486 N N 1.202 119.891 118.700 -0.018 0.000 2.104 486 N HA -0.068 4.672 4.740 0.000 0.000 0.190 486 N C 1.768 177.314 175.510 0.059 0.000 1.024 486 N CA 1.458 54.580 53.050 0.119 0.000 0.853 486 N CB -0.830 37.747 38.487 0.150 0.000 1.008 486 N HN 0.317 nan 8.380 nan 0.000 0.424 487 V N 1.325 121.254 119.914 0.024 0.000 2.283 487 V HA -0.106 4.014 4.120 0.000 0.000 0.243 487 V C 2.254 178.385 176.094 0.062 0.000 1.039 487 V CA 1.177 63.508 62.300 0.052 0.000 1.016 487 V CB -0.297 31.552 31.823 0.043 0.000 0.650 487 V HN 0.182 nan 8.190 nan 0.000 0.449 488 I N -0.131 120.451 120.570 0.020 0.000 2.277 488 I HA -0.144 4.026 4.170 0.000 0.000 0.243 488 I C 2.222 178.278 176.117 -0.102 0.000 1.094 488 I CA 1.452 62.750 61.300 -0.003 0.000 1.393 488 I CB -0.394 37.605 38.000 -0.001 0.000 1.078 488 I HN 0.310 nan 8.210 nan 0.000 0.417 489 D N 0.053 120.289 120.400 -0.274 0.000 2.162 489 D HA -0.119 4.522 4.640 0.000 0.000 0.203 489 D C 1.582 177.692 176.300 -0.317 0.000 0.967 489 D CA 1.519 55.258 54.000 -0.436 0.000 0.840 489 D CB 0.069 40.339 40.800 -0.882 0.000 0.972 489 D HN 0.362 nan 8.370 nan 0.000 0.482 490 Y N 0.109 120.430 120.300 0.036 0.000 2.467 490 Y HA 0.215 4.765 4.550 -0.000 0.000 0.250 490 Y C 0.483 176.399 175.900 0.025 0.000 1.155 490 Y CA -0.758 57.360 58.100 0.029 0.000 1.249 490 Y CB -0.164 38.313 38.460 0.029 0.000 1.146 490 Y HN -0.179 nan 8.280 nan 0.000 0.524 491 N N 0.112 118.885 118.700 0.121 0.000 2.747 491 N HA -0.193 4.548 4.740 0.000 0.000 0.249 491 N C -0.427 175.130 175.510 0.079 0.000 1.107 491 N CA 0.737 53.840 53.050 0.089 0.000 0.707 491 N CB -1.411 37.121 38.487 0.073 0.000 1.054 491 N HN 0.380 nan 8.380 nan 0.000 0.555 492 M N 0.806 120.461 119.600 0.090 0.000 2.242 492 M HA 0.070 4.550 4.480 0.000 0.000 0.344 492 M C 1.205 177.512 176.300 0.011 0.000 1.140 492 M CA -0.219 55.113 55.300 0.054 0.000 1.160 492 M CB 0.466 33.108 32.600 0.070 0.000 1.491 492 M HN 0.187 nan 8.290 nan 0.000 0.459 493 N N 1.431 120.112 118.700 -0.031 0.000 2.317 493 N HA 0.054 4.794 4.740 0.000 0.000 0.245 493 N C 0.349 175.816 175.510 -0.072 0.000 1.294 493 N CA -0.383 52.615 53.050 -0.086 0.000 0.924 493 N CB 0.496 38.887 38.487 -0.161 0.000 1.186 493 N HN 0.656 nan 8.380 nan 0.000 0.495 494 I N -0.538 119.974 120.570 -0.097 0.000 2.394 494 I HA -0.149 4.021 4.170 0.000 0.000 0.251 494 I C 2.155 178.251 176.117 -0.034 0.000 1.136 494 I CA 1.209 62.471 61.300 -0.064 0.000 1.425 494 I CB -0.772 37.193 38.000 -0.057 0.000 1.079 494 I HN 0.738 nan 8.210 nan 0.000 0.425 495 S N 0.040 115.717 115.700 -0.038 0.000 2.355 495 S HA -0.202 4.268 4.470 0.000 0.000 0.222 495 S C 1.986 176.579 174.600 -0.011 0.000 1.031 495 S CA 1.627 59.817 58.200 -0.017 0.000 0.993 495 S CB -0.308 62.881 63.200 -0.019 0.000 0.859 495 S HN 0.574 nan 8.310 nan 0.000 0.453 496 E N 0.839 121.028 120.200 -0.018 0.000 2.058 496 E HA -0.118 4.233 4.350 0.000 0.000 0.194 496 E C 2.409 179.016 176.600 0.012 0.000 0.997 496 E CA 1.096 57.495 56.400 -0.002 0.000 0.801 496 E CB -0.364 29.334 29.700 -0.003 0.000 0.746 496 E HN 0.617 nan 8.360 nan 0.000 0.450 497 A N 0.796 123.622 122.820 0.009 0.000 1.948 497 A HA -0.180 4.140 4.320 0.000 0.000 0.220 497 A C 2.455 180.045 177.584 0.010 0.000 1.177 497 A CA 1.434 53.483 52.037 0.019 0.000 0.636 497 A CB -0.557 18.444 19.000 0.002 0.000 0.815 497 A HN 0.140 nan 8.150 nan 0.000 0.449 498 V N -0.681 119.233 119.914 0.001 0.000 2.446 498 V HA -0.124 3.996 4.120 0.000 0.000 0.244 498 V C 2.703 178.800 176.094 0.006 0.000 1.039 498 V CA 2.023 64.323 62.300 -0.000 0.000 1.045 498 V CB -0.446 31.378 31.823 0.002 0.000 0.681 498 V HN 0.548 nan 8.190 nan 0.000 0.459 499 S N 0.349 116.055 115.700 0.010 0.000 2.383 499 S HA 0.054 4.524 4.470 0.000 0.000 0.227 499 S C 1.263 175.876 174.600 0.021 0.000 1.026 499 S CA 0.652 58.861 58.200 0.015 0.000 0.981 499 S CB -0.396 62.812 63.200 0.013 0.000 0.818 499 S HN 0.593 nan 8.310 nan 0.000 0.472 500 A N 3.151 125.985 122.820 0.024 0.000 2.565 500 A HA 0.279 4.599 4.320 0.000 0.000 0.237 500 A C -2.344 175.262 177.584 0.037 0.000 1.053 500 A CA -0.910 51.147 52.037 0.034 0.000 0.755 500 A CB -0.456 18.571 19.000 0.045 0.000 0.980 500 A HN 0.135 nan 8.150 nan 0.000 0.506 501 P HA 0.118 nan 4.420 nan 0.000 0.266 501 P C -0.294 177.044 177.300 0.063 0.000 1.193 501 P CA 0.524 63.660 63.100 0.060 0.000 0.770 501 P CB 0.404 32.153 31.700 0.080 0.000 0.836 502 R N 2.117 122.641 120.500 0.040 0.000 2.637 502 R HA 0.619 4.959 4.340 0.000 0.000 0.291 502 R C -0.215 176.118 176.300 0.055 0.000 0.963 502 R CA -0.658 55.426 56.100 -0.026 0.000 0.901 502 R CB 1.073 31.331 30.300 -0.071 0.000 1.160 502 R HN 0.464 nan 8.270 nan 0.000 0.457 503 F N -0.845 119.128 119.950 0.038 0.000 2.613 503 F HA 0.694 5.221 4.527 0.000 0.000 0.342 503 F C -0.501 175.368 175.800 0.116 0.000 1.066 503 F CA -1.172 56.853 58.000 0.042 0.000 1.002 503 F CB 1.210 40.200 39.000 -0.017 0.000 1.319 503 F HN 0.462 nan 8.300 nan 0.000 0.495 504 H N 1.220 120.427 119.070 0.229 0.000 3.087 504 H HA 0.561 5.117 4.556 0.000 0.000 0.348 504 H C -1.957 173.480 175.328 0.182 0.000 1.092 504 H CA -0.884 55.233 56.048 0.116 0.000 1.285 504 H CB 1.737 31.530 29.762 0.052 0.000 1.875 504 H HN 0.942 nan 8.280 nan 0.000 0.512 505 M N 4.537 123.937 119.600 -0.332 0.000 2.263 505 M HA 0.286 4.767 4.480 0.000 0.000 0.295 505 M C -1.084 174.994 176.300 -0.370 0.000 1.028 505 M CA -0.161 55.010 55.300 -0.217 0.000 0.921 505 M CB 1.596 34.224 32.600 0.046 0.000 1.601 505 M HN 0.777 nan 8.290 nan 0.000 0.440 506 Q N 3.778 123.452 119.800 -0.210 0.000 2.112 506 Q HA 0.289 4.630 4.340 0.000 0.000 0.222 506 Q C 0.214 176.381 176.000 0.277 0.000 0.798 506 Q CA -0.038 55.773 55.803 0.014 0.000 1.060 506 Q CB -0.032 28.775 28.738 0.115 0.000 1.184 506 Q HN 0.928 nan 8.270 nan 0.000 0.475 507 W N 1.071 122.366 121.300 -0.008 0.000 0.426 507 W HA -0.326 4.335 4.660 0.000 0.000 0.214 507 W C -1.475 175.063 176.519 0.032 0.000 0.914 507 W CA 1.462 58.819 57.345 0.020 0.000 0.347 507 W CB -1.229 28.244 29.460 0.020 0.000 1.904 507 W HN 0.170 nan 8.180 nan 0.000 1.103 508 L N 2.676 123.745 121.223 -0.256 0.000 2.349 508 L HA 0.471 4.811 4.340 0.000 0.000 0.278 508 L C -1.644 175.176 176.870 -0.083 0.000 0.996 508 L CA -2.111 52.499 54.840 -0.383 0.000 0.825 508 L CB 1.464 43.098 42.059 -0.708 0.000 1.243 508 L HN -0.229 nan 8.230 nan 0.000 0.412 509 P HA -0.016 nan 4.420 nan 0.000 0.272 509 P C -0.821 176.442 177.300 -0.062 0.000 1.223 509 P CA -0.287 62.767 63.100 -0.078 0.000 0.784 509 P CB 0.929 32.619 31.700 -0.017 0.000 0.923 510 D N 1.627 121.978 120.400 -0.082 0.000 2.551 510 D HA 0.066 4.706 4.640 0.000 0.000 0.223 510 D C -0.127 176.193 176.300 0.033 0.000 1.144 510 D CA 0.063 54.045 54.000 -0.030 0.000 1.025 510 D CB -0.390 40.374 40.800 -0.059 0.000 1.085 510 D HN 0.431 nan 8.370 nan 0.000 0.506 511 E N 0.980 121.222 120.200 0.069 0.000 2.390 511 E HA 0.361 4.711 4.350 0.000 0.000 0.277 511 E C -1.449 175.219 176.600 0.114 0.000 0.939 511 E CA -1.158 55.298 56.400 0.093 0.000 0.769 511 E CB 1.199 30.940 29.700 0.068 0.000 1.251 511 E HN 0.063 nan 8.360 nan 0.000 0.450 512 L N 2.224 123.512 121.223 0.110 0.000 2.264 512 L HA 0.392 4.733 4.340 0.000 0.000 0.287 512 L C -0.279 176.629 176.870 0.064 0.000 1.039 512 L CA -0.288 54.577 54.840 0.042 0.000 0.829 512 L CB 0.789 42.764 42.059 -0.139 0.000 1.211 512 L HN 0.630 nan 8.230 nan 0.000 0.427 513 R N 6.201 126.776 120.500 0.125 0.000 2.308 513 R HA 0.623 4.963 4.340 0.000 0.000 0.305 513 R C -0.612 175.775 176.300 0.144 0.000 1.053 513 R CA -0.330 55.853 56.100 0.139 0.000 0.957 513 R CB 0.511 30.933 30.300 0.204 0.000 1.022 513 R HN 0.828 nan 8.270 nan 0.000 0.461 514 I N -0.899 119.724 120.570 0.088 0.000 3.294 514 I HA 0.567 4.738 4.170 0.000 0.000 0.311 514 I C -1.004 175.136 176.117 0.038 0.000 1.111 514 I CA -1.230 60.120 61.300 0.083 0.000 0.976 514 I CB 2.323 40.357 38.000 0.056 0.000 1.260 514 I HN 0.520 nan 8.210 nan 0.000 0.474 515 E N 1.162 121.379 120.200 0.029 0.000 2.221 515 E HA 0.311 4.662 4.350 0.000 0.000 0.268 515 E C -1.131 175.439 176.600 -0.051 0.000 0.933 515 E CA -1.132 55.263 56.400 -0.009 0.000 0.809 515 E CB 1.980 31.686 29.700 0.010 0.000 1.190 515 E HN 0.398 nan 8.360 nan 0.000 0.406 516 K N 1.691 122.011 120.400 -0.134 0.000 2.511 516 K HA -0.088 4.233 4.320 0.000 0.000 0.280 516 K C -0.595 175.853 176.600 -0.254 0.000 1.008 516 K CA 0.306 56.389 56.287 -0.341 0.000 1.050 516 K CB 0.058 32.256 32.500 -0.504 0.000 0.889 516 K HN 0.533 nan 8.250 nan 0.000 0.484 517 F N 0.879 120.833 119.950 0.006 0.000 2.935 517 F HA -0.234 4.293 4.527 0.001 0.000 0.317 517 F C 1.301 177.105 175.800 0.007 0.000 0.699 517 F CA 1.103 59.106 58.000 0.004 0.000 1.127 517 F CB -2.012 36.989 39.000 0.002 0.000 1.491 517 F HN 0.814 nan 8.300 nan 0.000 0.337 518 G N -0.892 107.982 108.800 0.123 0.000 2.683 518 G HA2 0.245 4.205 3.960 0.000 0.000 0.213 518 G HA3 0.245 4.205 3.960 0.000 0.000 0.213 518 G C 0.500 175.445 174.900 0.075 0.000 1.142 518 G CA 0.692 45.851 45.100 0.099 0.000 0.793 518 G HN 0.360 nan 8.290 nan 0.000 0.534 519 M N 1.521 121.156 119.600 0.059 0.000 2.183 519 M HA 0.386 4.866 4.480 0.000 0.000 0.277 519 M C -2.786 173.532 176.300 0.031 0.000 0.995 519 M CA -2.103 53.215 55.300 0.031 0.000 0.969 519 M CB 3.118 35.722 32.600 0.007 0.000 1.659 519 M HN -0.178 nan 8.290 nan 0.000 0.462 520 P HA 0.255 nan 4.420 nan 0.000 0.276 520 P C 0.091 177.399 177.300 0.014 0.000 1.252 520 P CA -0.087 63.029 63.100 0.027 0.000 0.802 520 P CB 0.813 32.523 31.700 0.018 0.000 1.035 521 A N 1.900 124.730 122.820 0.017 0.000 1.927 521 A HA -0.269 4.051 4.320 0.000 0.000 0.220 521 A C 1.693 179.279 177.584 0.004 0.000 1.185 521 A CA 2.546 54.590 52.037 0.011 0.000 0.639 521 A CB -1.624 17.385 19.000 0.014 0.000 0.820 521 A HN 0.570 nan 8.150 nan 0.000 0.451 522 D N -0.672 119.729 120.400 0.002 0.000 2.123 522 D HA -0.086 4.554 4.640 0.000 0.000 0.196 522 D C 1.881 178.177 176.300 -0.008 0.000 0.992 522 D CA 1.374 55.373 54.000 -0.002 0.000 0.833 522 D CB -0.300 40.498 40.800 -0.004 0.000 0.954 522 D HN 0.254 nan 8.370 nan 0.000 0.455 523 V N 0.707 120.613 119.914 -0.014 0.000 2.323 523 V HA -0.201 3.920 4.120 0.000 0.000 0.244 523 V C 2.162 178.239 176.094 -0.029 0.000 1.041 523 V CA 1.461 63.743 62.300 -0.029 0.000 1.025 523 V CB -0.376 31.422 31.823 -0.043 0.000 0.656 523 V HN 0.167 nan 8.190 nan 0.000 0.451 524 K N 0.007 120.395 120.400 -0.021 0.000 2.074 524 K HA -0.229 4.091 4.320 0.000 0.000 0.209 524 K C 1.882 178.484 176.600 0.004 0.000 1.048 524 K CA 1.876 58.155 56.287 -0.014 0.000 0.926 524 K CB -0.373 32.123 32.500 -0.006 0.000 0.713 524 K HN 0.450 nan 8.250 nan 0.000 0.444 525 D N 0.530 120.933 120.400 0.005 0.000 2.144 525 D HA -0.109 4.531 4.640 0.000 0.000 0.200 525 D C 1.643 177.953 176.300 0.017 0.000 0.978 525 D CA 0.906 54.913 54.000 0.011 0.000 0.833 525 D CB -0.285 40.520 40.800 0.008 0.000 0.961 525 D HN 0.134 nan 8.370 nan 0.000 0.470 526 N N 0.302 119.010 118.700 0.012 0.000 2.188 526 N HA -0.041 4.699 4.740 0.000 0.000 0.184 526 N C 2.044 177.581 175.510 0.046 0.000 1.018 526 N CA 0.349 53.410 53.050 0.019 0.000 0.858 526 N CB -0.259 38.232 38.487 0.007 0.000 0.989 526 N HN 0.238 nan 8.380 nan 0.000 0.426 527 L N 0.419 121.672 121.223 0.050 0.000 2.093 527 L HA -0.090 4.250 4.340 0.000 0.000 0.208 527 L C 2.090 179.082 176.870 0.203 0.000 1.085 527 L CA 1.002 55.926 54.840 0.141 0.000 0.755 527 L CB -0.663 41.400 42.059 0.006 0.000 0.904 527 L HN 0.114 nan 8.230 nan 0.000 0.435 528 T N -0.586 114.032 114.554 0.107 0.000 2.833 528 T HA -0.185 4.166 4.350 0.000 0.000 0.269 528 T C 1.918 176.647 174.700 0.049 0.000 1.054 528 T CA 1.149 63.299 62.100 0.084 0.000 1.135 528 T CB -0.058 68.839 68.868 0.048 0.000 0.869 528 T HN 0.256 nan 8.240 nan 0.000 0.466 529 K N 0.675 121.098 120.400 0.039 0.000 2.097 529 K HA 0.085 4.405 4.320 0.000 0.000 0.205 529 K C 2.228 178.827 176.600 -0.001 0.000 1.050 529 K CA 1.075 57.371 56.287 0.016 0.000 0.938 529 K CB -0.190 32.318 32.500 0.014 0.000 0.718 529 K HN 0.367 nan 8.250 nan 0.000 0.442 530 M N -0.694 118.912 119.600 0.009 0.000 2.446 530 M HA -0.045 4.436 4.480 0.000 0.000 0.263 530 M C 0.933 177.147 176.300 -0.144 0.000 1.066 530 M CA 1.314 56.586 55.300 -0.047 0.000 1.087 530 M CB 0.182 32.776 32.600 -0.009 0.000 1.406 530 M HN 0.458 nan 8.290 nan 0.000 0.459 531 G N -0.358 108.377 108.800 -0.109 0.000 2.135 531 G HA2 -0.212 3.748 3.960 0.000 0.000 0.183 531 G HA3 -0.212 3.748 3.960 0.000 0.000 0.183 531 G C -0.475 174.312 174.900 -0.187 0.000 1.004 531 G CA -0.742 44.274 45.100 -0.139 0.000 0.677 531 G HN 0.361 nan 8.290 nan 0.000 0.512 532 Y N -0.025 120.268 120.300 -0.013 0.000 2.304 532 Y HA 0.561 5.111 4.550 0.001 0.000 0.327 532 Y C 0.827 176.721 175.900 -0.009 0.000 1.209 532 Y CA -0.327 57.765 58.100 -0.012 0.000 1.299 532 Y CB 1.211 39.657 38.460 -0.024 0.000 1.249 532 Y HN 0.188 nan 8.280 nan 0.000 0.519 533 Q N 3.255 123.156 119.800 0.169 0.000 2.390 533 Q HA 0.422 4.762 4.340 0.000 0.000 0.249 533 Q C -1.310 174.747 176.000 0.096 0.000 0.996 533 Q CA 0.027 55.888 55.803 0.096 0.000 0.899 533 Q CB 0.111 28.884 28.738 0.059 0.000 1.216 533 Q HN 0.596 nan 8.270 nan 0.000 0.465 534 I N 4.568 125.180 120.570 0.071 0.000 2.395 534 I HA 0.327 4.497 4.170 0.000 0.000 0.289 534 I C -0.343 175.792 176.117 0.030 0.000 1.023 534 I CA -0.886 60.438 61.300 0.040 0.000 1.350 534 I CB 0.949 38.960 38.000 0.018 0.000 1.409 534 I HN 0.422 nan 8.210 nan 0.000 0.507 535 V N 1.685 121.617 119.914 0.031 0.000 2.709 535 V HA 0.536 4.657 4.120 0.000 0.000 0.308 535 V C -0.242 175.862 176.094 0.016 0.000 1.062 535 V CA -0.433 61.880 62.300 0.022 0.000 0.901 535 V CB 1.549 33.390 31.823 0.030 0.000 1.003 535 V HN 0.656 nan 8.190 nan 0.000 0.425 536 T N 5.098 119.649 114.554 -0.004 0.000 2.767 536 T HA 0.581 4.931 4.350 0.000 0.000 0.288 536 T C -0.230 174.456 174.700 -0.023 0.000 0.963 536 T CA -0.357 61.730 62.100 -0.022 0.000 1.019 536 T CB 0.854 69.689 68.868 -0.054 0.000 0.923 536 T HN 0.844 nan 8.240 nan 0.000 0.468 537 K N 2.550 122.939 120.400 -0.018 0.000 2.439 537 K HA 0.537 4.858 4.320 0.000 0.000 0.260 537 K C -2.703 173.875 176.600 -0.036 0.000 1.032 537 K CA -2.304 53.971 56.287 -0.019 0.000 0.882 537 K CB 1.231 33.734 32.500 0.005 0.000 1.420 537 K HN 0.254 nan 8.250 nan 0.000 0.455 538 P HA -0.064 nan 4.420 nan 0.000 0.268 538 P C -0.688 176.574 177.300 -0.063 0.000 1.208 538 P CA -0.433 62.632 63.100 -0.059 0.000 0.777 538 P CB 0.307 31.966 31.700 -0.068 0.000 0.875 539 V N 0.065 119.938 119.914 -0.068 0.000 2.901 539 V HA 0.091 4.211 4.120 0.000 0.000 0.307 539 V C 0.114 176.157 176.094 -0.085 0.000 1.084 539 V CA 0.143 62.407 62.300 -0.060 0.000 1.184 539 V CB -0.371 31.424 31.823 -0.047 0.000 0.941 539 V HN 0.321 nan 8.190 nan 0.000 0.493 540 M N 4.610 124.168 119.600 -0.070 0.000 2.114 540 M HA 0.703 5.184 4.480 0.000 0.000 0.332 540 M C 0.458 176.722 176.300 -0.061 0.000 1.014 540 M CA 0.614 55.865 55.300 -0.081 0.000 0.956 540 M CB 1.214 33.760 32.600 -0.091 0.000 1.551 540 M HN 1.470 nan 8.290 nan 0.000 0.427 541 G N 2.207 110.978 108.800 -0.047 0.000 2.592 541 G HA2 -0.075 3.886 3.960 0.000 0.000 0.684 541 G HA3 -0.075 3.886 3.960 0.000 0.000 0.684 541 G C -1.551 173.363 174.900 0.024 0.000 1.291 541 G CA -0.755 44.351 45.100 0.011 0.000 0.891 541 G HN 0.748 nan 8.290 nan 0.000 0.544 542 D N -0.758 119.681 120.400 0.065 0.000 2.634 542 D HA 0.377 5.017 4.640 0.000 0.000 0.236 542 D C -0.163 176.187 176.300 0.083 0.000 1.323 542 D CA -0.217 53.829 54.000 0.077 0.000 0.884 542 D CB 0.768 41.643 40.800 0.125 0.000 1.496 542 D HN 0.603 nan 8.370 nan 0.000 0.525 543 V N 3.203 123.144 119.914 0.045 0.000 2.488 543 V HA 0.354 4.474 4.120 0.000 0.000 0.277 543 V C 0.356 176.493 176.094 0.072 0.000 1.046 543 V CA -0.381 61.937 62.300 0.030 0.000 0.986 543 V CB 1.024 32.839 31.823 -0.014 0.000 0.989 543 V HN 0.378 nan 8.190 nan 0.000 0.475 544 N N 4.240 123.021 118.700 0.136 0.000 2.476 544 N HA 0.697 5.437 4.740 0.000 0.000 0.257 544 N C -0.455 175.147 175.510 0.154 0.000 0.970 544 N CA -0.088 53.054 53.050 0.154 0.000 0.938 544 N CB 2.087 40.693 38.487 0.198 0.000 1.144 544 N HN 0.800 nan 8.380 nan 0.000 0.500 545 A N 2.620 125.493 122.820 0.088 0.000 2.435 545 A HA 0.778 5.099 4.320 0.000 0.000 0.304 545 A C -0.670 176.948 177.584 0.057 0.000 1.064 545 A CA -0.590 51.483 52.037 0.059 0.000 0.727 545 A CB 1.262 20.266 19.000 0.007 0.000 1.284 545 A HN 0.567 nan 8.150 nan 0.000 0.415 546 I N 0.934 121.535 120.570 0.051 0.000 2.474 546 I HA 0.413 4.583 4.170 0.000 0.000 0.294 546 I C -0.108 176.010 176.117 0.002 0.000 1.005 546 I CA -0.374 60.966 61.300 0.067 0.000 1.113 546 I CB 2.131 40.197 38.000 0.110 0.000 1.289 546 I HN 0.795 nan 8.210 nan 0.000 0.436 547 Q N 5.100 124.906 119.800 0.010 0.000 2.316 547 Q HA 0.618 4.958 4.340 0.000 0.000 0.264 547 Q C -1.747 174.234 176.000 -0.032 0.000 0.987 547 Q CA -0.688 55.048 55.803 -0.111 0.000 0.852 547 Q CB 2.245 30.893 28.738 -0.151 0.000 1.287 547 Q HN 0.510 nan 8.270 nan 0.000 0.448 548 V N 5.418 125.268 119.914 -0.106 0.000 2.459 548 V HA 0.494 4.614 4.120 0.000 0.000 0.295 548 V C -0.387 175.681 176.094 -0.043 0.000 1.029 548 V CA -0.662 61.540 62.300 -0.164 0.000 0.874 548 V CB 1.363 33.048 31.823 -0.230 0.000 0.985 548 V HN 0.726 nan 8.190 nan 0.000 0.438 549 L N 6.505 127.675 121.223 -0.088 0.000 2.386 549 L HA 0.568 4.909 4.340 0.000 0.000 0.271 549 L C -2.479 174.348 176.870 -0.071 0.000 0.993 549 L CA -1.915 52.940 54.840 0.026 0.000 0.819 549 L CB 2.939 45.081 42.059 0.138 0.000 1.294 549 L HN 0.403 nan 8.230 nan 0.000 0.414 550 P HA 0.272 nan 4.420 nan 0.000 0.271 550 P C -0.726 176.550 177.300 -0.040 0.000 1.216 550 P CA -0.097 62.971 63.100 -0.053 0.000 0.776 550 P CB 0.938 32.624 31.700 -0.025 0.000 0.881 551 K N 0.963 121.331 120.400 -0.053 0.000 2.352 551 K HA 0.492 4.812 4.320 0.000 0.000 0.240 551 K C 1.332 177.917 176.600 -0.025 0.000 1.017 551 K CA -0.316 55.951 56.287 -0.033 0.000 0.851 551 K CB -0.510 31.964 32.500 -0.043 0.000 1.261 551 K HN 0.362 nan 8.250 nan 0.000 0.451 552 T N 1.010 115.555 114.554 -0.015 0.000 2.597 552 T HA -0.013 4.338 4.350 0.000 0.000 0.267 552 T C 1.207 175.899 174.700 -0.014 0.000 1.053 552 T CA 2.557 64.650 62.100 -0.012 0.000 1.165 552 T CB -0.258 68.606 68.868 -0.007 0.000 0.863 552 T HN 0.914 nan 8.240 nan 0.000 0.427 553 K N 1.117 121.507 120.400 -0.017 0.000 2.240 553 K HA 0.605 4.926 4.320 0.000 0.000 0.271 553 K C 0.710 177.293 176.600 -0.029 0.000 1.018 553 K CA -0.096 56.180 56.287 -0.018 0.000 0.874 553 K CB 0.236 32.728 32.500 -0.013 0.000 1.098 553 K HN 0.677 nan 8.250 nan 0.000 0.458 554 G N 1.135 109.916 108.800 -0.031 0.000 2.575 554 G HA2 -0.140 3.820 3.960 0.000 0.000 0.267 554 G HA3 -0.140 3.820 3.960 0.000 0.000 0.267 554 G C 0.297 175.143 174.900 -0.089 0.000 1.264 554 G CA 0.220 45.292 45.100 -0.047 0.000 0.935 554 G HN 1.487 nan 8.290 nan 0.000 0.568 555 S N -1.885 113.727 115.700 -0.146 0.000 2.599 555 S HA 0.693 5.164 4.470 0.000 0.000 0.294 555 S C -0.513 173.877 174.600 -0.350 0.000 1.094 555 S CA 0.146 58.164 58.200 -0.303 0.000 0.931 555 S CB 2.142 65.013 63.200 -0.548 0.000 1.093 555 S HN 1.658 nan 8.310 nan 0.000 0.488 556 V N 2.536 122.205 119.914 -0.408 0.000 2.513 556 V HA 0.683 4.804 4.120 0.000 0.000 0.299 556 V C -1.845 173.871 176.094 -0.631 0.000 1.035 556 V CA -0.631 61.415 62.300 -0.424 0.000 0.889 556 V CB 0.748 32.331 31.823 -0.401 0.000 0.988 556 V HN 0.722 nan 8.190 nan 0.000 0.440 557 F N 6.662 126.403 119.950 -0.347 0.000 2.427 557 F HA 0.631 5.159 4.527 0.001 0.000 0.346 557 F C -0.554 175.036 175.800 -0.349 0.000 1.120 557 F CA -0.485 57.364 58.000 -0.252 0.000 1.033 557 F CB 1.278 40.190 39.000 -0.147 0.000 1.126 557 F HN 0.400 nan 8.300 nan 0.000 0.462 558 Y N 0.892 121.255 120.300 0.104 0.000 2.429 558 Y HA 0.719 5.269 4.550 -0.001 0.000 0.342 558 Y C 0.472 176.398 175.900 0.044 0.000 1.004 558 Y CA -1.352 56.777 58.100 0.049 0.000 1.075 558 Y CB 2.212 40.671 38.460 -0.001 0.000 1.214 558 Y HN 0.687 nan 8.280 nan 0.000 0.455 559 G N 0.329 109.252 108.800 0.205 0.000 2.563 559 G HA2 0.541 4.501 3.960 0.000 0.000 0.302 559 G HA3 0.541 4.501 3.960 0.000 0.000 0.302 559 G C -1.485 173.470 174.900 0.091 0.000 1.301 559 G CA -0.841 44.332 45.100 0.121 0.000 0.965 559 G HN 0.481 nan 8.290 nan 0.000 0.480 560 S N -0.439 115.300 115.700 0.065 0.000 2.571 560 S HA 0.720 5.191 4.470 0.000 0.000 0.284 560 S C 0.307 174.937 174.600 0.051 0.000 1.128 560 S CA -0.356 57.873 58.200 0.048 0.000 0.970 560 S CB 1.214 64.432 63.200 0.030 0.000 1.039 560 S HN 1.133 nan 8.310 nan 0.000 0.485 561 T N 1.100 115.682 114.554 0.048 0.000 2.862 561 T HA 0.513 4.863 4.350 0.000 0.000 0.276 561 T C -0.608 174.116 174.700 0.040 0.000 0.974 561 T CA -0.655 61.474 62.100 0.050 0.000 0.966 561 T CB 0.956 69.852 68.868 0.047 0.000 1.072 561 T HN 0.482 nan 8.240 nan 0.000 0.538 562 D N 1.083 121.508 120.400 0.041 0.000 2.256 562 D HA 0.327 4.967 4.640 0.000 0.000 0.240 562 D C -1.446 174.870 176.300 0.026 0.000 1.062 562 D CA -2.434 51.584 54.000 0.031 0.000 0.832 562 D CB 1.824 42.643 40.800 0.032 0.000 1.135 562 D HN 0.287 nan 8.370 nan 0.000 0.484 563 P HA 0.003 nan 4.420 nan 0.000 0.239 563 P C 0.804 178.113 177.300 0.015 0.000 1.184 563 P CA 0.395 63.507 63.100 0.020 0.000 0.760 563 P CB 0.557 32.269 31.700 0.020 0.000 0.884 564 R N 0.428 120.934 120.500 0.009 0.000 2.090 564 R HA 0.126 4.466 4.340 0.000 0.000 0.219 564 R C 0.746 177.035 176.300 -0.020 0.000 1.100 564 R CA 0.020 56.115 56.100 -0.007 0.000 0.991 564 R CB -0.264 30.025 30.300 -0.019 0.000 0.893 564 R HN -0.017 nan 8.270 nan 0.000 0.443 565 K N 1.066 121.463 120.400 -0.004 0.000 3.490 565 K HA -0.268 4.052 4.320 0.000 0.000 0.273 565 K C 0.480 177.043 176.600 -0.062 0.000 0.916 565 K CA 0.582 56.868 56.287 -0.001 0.000 0.718 565 K CB -0.818 31.690 32.500 0.014 0.000 1.477 565 K HN 0.406 nan 8.250 nan 0.000 0.452 566 E N -0.129 119.986 120.200 -0.141 0.000 2.130 566 E HA -0.173 4.177 4.350 0.000 0.000 0.196 566 E C 0.160 176.396 176.600 -0.606 0.000 0.998 566 E CA 1.294 57.439 56.400 -0.425 0.000 0.806 566 E CB 0.168 29.495 29.700 -0.623 0.000 0.738 566 E HN 0.345 nan 8.360 nan 0.000 0.459 567 F N 0.000 119.954 119.950 0.007 0.000 2.286 567 F HA 0.000 4.527 4.527 0.000 0.000 0.279 567 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 567 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 567 F HN 0.000 nan 8.300 nan 0.000 0.574