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 2nqo_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 STDPRK 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 0.000 174.709 174.700 0.014 0.000 1.109 380 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 380 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 381 T N 0.799 115.410 114.554 0.095 0.000 2.894 381 T HA 0.656 5.005 4.350 -0.001 0.000 0.309 381 T C -2.095 172.775 174.700 0.283 0.000 1.208 381 T CA -0.546 61.655 62.100 0.169 0.000 1.016 381 T CB 1.493 70.462 68.868 0.169 0.000 1.192 381 T HN 0.794 nan 8.240 nan 0.000 0.491 382 H N 2.001 121.161 119.070 0.150 0.000 2.717 382 H HA 0.693 5.248 4.556 -0.002 0.000 0.366 382 H C -1.526 173.906 175.328 0.173 0.000 1.132 382 H CA -0.561 55.548 56.048 0.101 0.000 1.180 382 H CB 1.081 30.849 29.762 0.010 0.000 1.678 382 H HN 0.659 nan 8.280 nan 0.000 0.537 383 Y N 0.662 120.557 120.300 -0.674 0.000 2.524 383 Y HA 0.752 5.301 4.550 -0.001 0.000 0.347 383 Y C -1.325 174.291 175.900 -0.473 0.000 1.005 383 Y CA -1.160 56.707 58.100 -0.388 0.000 1.025 383 Y CB 1.466 39.791 38.460 -0.225 0.000 1.275 383 Y HN 0.511 nan 8.280 nan 0.000 0.460 384 S N 1.732 117.416 115.700 -0.026 0.000 2.513 384 S HA 0.842 5.311 4.470 -0.001 0.000 0.299 384 S C -1.221 173.399 174.600 0.033 0.000 1.087 384 S CA -0.758 57.436 58.200 -0.010 0.000 1.012 384 S CB 1.895 65.154 63.200 0.098 0.000 1.044 384 S HN 0.598 nan 8.310 nan 0.000 0.485 385 V N 1.113 121.033 119.914 0.010 0.000 2.888 385 V HA 0.935 5.054 4.120 -0.001 0.000 0.309 385 V C -0.716 175.372 176.094 -0.010 0.000 1.114 385 V CA -0.719 61.581 62.300 0.000 0.000 0.940 385 V CB 1.794 33.629 31.823 0.019 0.000 1.021 385 V HN 1.052 nan 8.190 nan 0.000 0.426 386 A N 2.755 125.536 122.820 -0.065 0.000 2.459 386 A HA 0.851 5.170 4.320 -0.001 0.000 0.296 386 A C -1.181 176.254 177.584 -0.248 0.000 1.039 386 A CA -0.580 51.424 52.037 -0.054 0.000 0.698 386 A CB 1.567 20.608 19.000 0.069 0.000 1.261 386 A HN 0.962 nan 8.150 nan 0.000 0.405 387 D N 0.558 120.897 120.400 -0.102 0.000 2.494 387 D HA 0.386 5.025 4.640 -0.001 0.000 0.259 387 D C 1.161 177.388 176.300 -0.123 0.000 1.109 387 D CA -0.603 53.294 54.000 -0.172 0.000 1.040 387 D CB 0.582 41.445 40.800 0.105 0.000 1.175 387 D HN 0.506 nan 8.370 nan 0.000 0.584 388 R N -0.544 119.762 120.500 -0.324 0.000 2.189 388 R HA -0.041 4.298 4.340 -0.001 0.000 0.223 388 R C 0.579 176.727 176.300 -0.253 0.000 1.092 388 R CA 0.615 56.540 56.100 -0.293 0.000 0.989 388 R CB -0.283 29.644 30.300 -0.621 0.000 0.876 388 R HN 0.520 nan 8.270 nan 0.000 0.457 389 W N 0.481 121.820 121.300 0.064 0.000 3.047 389 W HA 0.265 4.923 4.660 -0.003 0.000 0.250 389 W C 0.880 177.435 176.519 0.059 0.000 1.314 389 W CA 0.925 58.299 57.345 0.049 0.000 1.540 389 W CB 0.358 29.832 29.460 0.023 0.000 1.127 389 W HN 0.565 nan 8.180 nan 0.000 0.679 390 G N 0.315 109.264 108.800 0.248 0.000 2.184 390 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.206 390 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.206 390 G C 0.153 175.153 174.900 0.168 0.000 0.995 390 G CA -0.489 44.724 45.100 0.189 0.000 0.651 390 G HN 0.106 nan 8.290 nan 0.000 0.511 391 N N 1.065 119.877 118.700 0.187 0.000 2.530 391 N HA 0.628 5.367 4.740 -0.001 0.000 0.277 391 N C 0.076 175.650 175.510 0.106 0.000 1.168 391 N CA 0.903 54.031 53.050 0.130 0.000 0.979 391 N CB 1.637 40.202 38.487 0.130 0.000 1.141 391 N HN 0.954 nan 8.380 nan 0.000 0.459 392 A N 1.131 123.995 122.820 0.073 0.000 2.427 392 A HA 0.591 4.910 4.320 -0.001 0.000 0.298 392 A C -1.065 176.533 177.584 0.024 0.000 1.036 392 A CA -0.604 51.467 52.037 0.057 0.000 0.701 392 A CB 1.152 20.196 19.000 0.073 0.000 1.250 392 A HN 0.327 nan 8.150 nan 0.000 0.412 393 V N 1.301 121.215 119.914 -0.000 0.000 2.577 393 V HA 0.676 4.795 4.120 -0.001 0.000 0.303 393 V C 0.057 176.094 176.094 -0.094 0.000 1.042 393 V CA -0.487 61.785 62.300 -0.046 0.000 0.872 393 V CB 1.855 33.646 31.823 -0.053 0.000 0.998 393 V HN 0.898 nan 8.190 nan 0.000 0.423 394 S N 3.977 119.611 115.700 -0.110 0.000 2.566 394 S HA 0.728 5.197 4.470 -0.001 0.000 0.324 394 S C -0.852 173.585 174.600 -0.272 0.000 1.081 394 S CA -0.376 57.754 58.200 -0.116 0.000 1.105 394 S CB 0.985 64.223 63.200 0.064 0.000 0.981 394 S HN 0.506 nan 8.310 nan 0.000 0.464 395 V N 5.039 124.517 119.914 -0.726 0.000 2.487 395 V HA 0.556 4.675 4.120 -0.001 0.000 0.298 395 V C -0.222 175.432 176.094 -0.734 0.000 1.028 395 V CA -0.607 61.202 62.300 -0.818 0.000 0.860 395 V CB 2.014 33.028 31.823 -1.348 0.000 0.991 395 V HN 0.856 nan 8.190 nan 0.000 0.427 396 T N 5.639 120.081 114.554 -0.186 0.000 2.809 396 T HA 0.692 5.041 4.350 -0.001 0.000 0.284 396 T C -1.028 173.761 174.700 0.148 0.000 0.992 396 T CA -0.388 61.764 62.100 0.088 0.000 0.957 396 T CB 0.933 69.921 68.868 0.201 0.000 0.942 396 T HN 0.681 nan 8.240 nan 0.000 0.439 397 Y N 0.339 120.640 120.300 0.001 0.000 2.638 397 Y HA 0.916 5.465 4.550 -0.001 0.000 0.339 397 Y C -0.521 175.392 175.900 0.022 0.000 1.084 397 Y CA -1.666 56.442 58.100 0.013 0.000 1.068 397 Y CB 1.430 39.908 38.460 0.029 0.000 1.294 397 Y HN 0.647 nan 8.280 nan 0.000 0.480 398 T N 0.266 114.763 114.554 -0.096 0.000 2.663 398 T HA 0.495 4.844 4.350 -0.001 0.000 0.305 398 T C -0.994 173.619 174.700 -0.145 0.000 1.660 398 T CA -0.127 61.871 62.100 -0.169 0.000 0.976 398 T CB 0.521 69.361 68.868 -0.048 0.000 1.705 398 T HN 1.045 nan 8.240 nan 0.000 0.494 399 I N 1.105 121.610 120.570 -0.108 0.000 3.947 399 I HA 0.507 4.676 4.170 -0.001 0.000 0.327 399 I C 0.807 176.922 176.117 -0.004 0.000 1.519 399 I CA -0.471 60.801 61.300 -0.048 0.000 1.122 399 I CB 0.015 37.991 38.000 -0.040 0.000 1.146 399 I HN 0.689 nan 8.210 nan 0.000 0.442 400 N N 2.651 121.353 118.700 0.003 0.000 3.524 400 N HA -0.239 4.500 4.740 -0.001 0.000 0.225 400 N C 0.418 175.980 175.510 0.087 0.000 0.435 400 N CA 1.938 55.026 53.050 0.063 0.000 2.223 400 N CB -1.288 37.245 38.487 0.077 0.000 1.577 400 N HN 0.581 nan 8.380 nan 0.000 0.345 401 A N 0.118 122.986 122.820 0.079 0.000 2.280 401 A HA 0.596 4.915 4.320 -0.001 0.000 0.268 401 A C 0.155 177.753 177.584 0.023 0.000 1.111 401 A CA 0.638 52.720 52.037 0.074 0.000 0.814 401 A CB 0.024 19.054 19.000 0.050 0.000 1.093 401 A HN 0.632 nan 8.150 nan 0.000 0.498 402 S N 0.109 115.822 115.700 0.023 0.000 2.509 402 S HA 0.287 4.756 4.470 -0.001 0.000 0.287 402 S C -0.660 173.962 174.600 0.037 0.000 1.248 402 S CA 0.587 58.746 58.200 -0.068 0.000 1.089 402 S CB -0.711 62.513 63.200 0.040 0.000 0.900 402 S HN 0.675 nan 8.310 nan 0.000 0.496 403 Y N 0.388 120.693 120.300 0.009 0.000 4.490 403 Y HA -0.286 4.264 4.550 -0.001 0.000 0.233 403 Y C 1.466 177.372 175.900 0.009 0.000 1.101 403 Y CA 1.032 59.136 58.100 0.006 0.000 2.010 403 Y CB -2.313 36.150 38.460 0.005 0.000 1.622 403 Y HN 1.146 nan 8.280 nan 0.000 0.675 404 G N 0.502 109.344 108.800 0.072 0.000 2.651 404 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.315 404 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.315 404 G C 1.210 176.155 174.900 0.074 0.000 1.258 404 G CA 1.965 47.103 45.100 0.063 0.000 1.002 404 G HN 1.407 nan 8.290 nan 0.000 0.551 405 S N 0.537 116.275 115.700 0.063 0.000 2.607 405 S HA 0.378 4.848 4.470 -0.001 0.000 0.224 405 S C 2.046 176.673 174.600 0.045 0.000 0.969 405 S CA 1.648 59.877 58.200 0.048 0.000 0.927 405 S CB -0.137 63.087 63.200 0.040 0.000 0.772 405 S HN 2.657 nan 8.310 nan 0.000 0.533 406 A N -0.443 122.418 122.820 0.068 0.000 3.396 406 A HA -0.029 4.290 4.320 -0.001 0.000 0.267 406 A C 0.692 178.284 177.584 0.013 0.000 1.139 406 A CA 0.919 52.987 52.037 0.051 0.000 1.115 406 A CB -2.375 16.643 19.000 0.029 0.000 1.133 406 A HN 1.849 nan 8.150 nan 0.000 0.920 407 A N 0.004 122.829 122.820 0.007 0.000 2.317 407 A HA 0.771 5.090 4.320 -0.001 0.000 0.327 407 A C 0.349 177.901 177.584 -0.054 0.000 1.178 407 A CA 0.529 52.551 52.037 -0.024 0.000 0.817 407 A CB 0.868 19.855 19.000 -0.022 0.000 1.189 407 A HN 1.105 nan 8.150 nan 0.000 0.489 408 S N 1.115 116.758 115.700 -0.094 0.000 2.664 408 S HA 0.589 5.058 4.470 -0.001 0.000 0.304 408 S C -0.280 174.166 174.600 -0.257 0.000 1.099 408 S CA -0.567 57.523 58.200 -0.184 0.000 1.003 408 S CB 1.022 64.139 63.200 -0.139 0.000 1.092 408 S HN 0.545 nan 8.310 nan 0.000 0.525 409 I N 2.630 122.917 120.570 -0.472 0.000 2.291 409 I HA 0.172 4.341 4.170 -0.001 0.000 0.292 409 I C 0.264 176.224 176.117 -0.261 0.000 1.064 409 I CA -0.462 60.589 61.300 -0.415 0.000 1.269 409 I CB 0.115 37.705 38.000 -0.684 0.000 1.418 409 I HN 0.627 nan 8.210 nan 0.000 0.485 410 D N 4.903 125.214 120.400 -0.147 0.000 2.531 410 D HA 0.274 4.913 4.640 -0.001 0.000 0.239 410 D C 1.276 177.538 176.300 -0.063 0.000 1.144 410 D CA 1.796 55.743 54.000 -0.089 0.000 0.869 410 D CB 0.707 41.472 40.800 -0.059 0.000 1.160 410 D HN 0.871 nan 8.370 nan 0.000 0.484 411 G N 2.462 111.237 108.800 -0.041 0.000 2.268 411 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.240 411 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.240 411 G C 0.980 175.889 174.900 0.014 0.000 1.010 411 G CA 0.532 45.626 45.100 -0.010 0.000 0.618 411 G HN 0.870 nan 8.290 nan 0.000 0.516 412 A N -0.217 122.602 122.820 -0.002 0.000 2.085 412 A HA 0.589 4.908 4.320 -0.001 0.000 0.208 412 A C 2.659 180.324 177.584 0.134 0.000 1.191 412 A CA 1.953 54.050 52.037 0.100 0.000 0.799 412 A CB -0.310 18.795 19.000 0.176 0.000 0.877 412 A HN 2.407 nan 8.150 nan 0.000 0.473 413 G N -0.991 107.813 108.800 0.006 0.000 2.148 413 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 413 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 413 G C 0.056 175.020 174.900 0.106 0.000 0.981 413 G CA 0.603 45.728 45.100 0.041 0.000 0.670 413 G HN 1.403 nan 8.290 nan 0.000 0.528 414 F N -0.993 118.969 119.950 0.019 0.000 2.546 414 F HA 0.839 5.365 4.527 -0.001 0.000 0.320 414 F C 0.040 175.855 175.800 0.025 0.000 1.076 414 F CA -2.217 55.797 58.000 0.022 0.000 0.928 414 F CB 1.142 40.154 39.000 0.019 0.000 1.189 414 F HN -0.008 nan 8.300 nan 0.000 0.465 415 L N 3.533 124.868 121.223 0.186 0.000 2.397 415 L HA 0.310 4.649 4.340 -0.001 0.000 0.271 415 L C -0.159 176.817 176.870 0.177 0.000 1.148 415 L CA -0.484 54.418 54.840 0.104 0.000 0.825 415 L CB 1.019 43.162 42.059 0.139 0.000 1.117 415 L HN 0.646 nan 8.230 nan 0.000 0.456 416 L N 2.736 124.003 121.223 0.074 0.000 2.350 416 L HA 0.223 4.562 4.340 -0.001 0.000 0.275 416 L C 0.239 177.167 176.870 0.096 0.000 1.099 416 L CA -0.554 54.354 54.840 0.112 0.000 0.808 416 L CB 1.268 43.353 42.059 0.044 0.000 1.149 416 L HN 0.698 nan 8.230 nan 0.000 0.442 417 N N 0.926 119.685 118.700 0.099 0.000 2.381 417 N HA 0.094 4.833 4.740 -0.001 0.000 0.254 417 N C -0.321 175.226 175.510 0.061 0.000 1.264 417 N CA -0.619 52.470 53.050 0.065 0.000 0.942 417 N CB 0.348 38.867 38.487 0.053 0.000 1.190 417 N HN 0.582 nan 8.380 nan 0.000 0.495 418 N N -0.792 117.939 118.700 0.053 0.000 2.599 418 N HA 0.093 4.832 4.740 -0.001 0.000 0.309 418 N C -0.322 175.221 175.510 0.055 0.000 1.743 418 N CA -0.295 52.787 53.050 0.054 0.000 0.918 418 N CB 0.733 39.247 38.487 0.044 0.000 1.339 418 N HN 0.660 nan 8.380 nan 0.000 0.493 419 E N 0.478 120.709 120.200 0.052 0.000 2.338 419 E HA 0.068 4.418 4.350 -0.001 0.000 0.197 419 E C 1.501 178.120 176.600 0.032 0.000 1.007 419 E CA 0.799 57.216 56.400 0.029 0.000 0.849 419 E CB -0.003 29.701 29.700 0.007 0.000 0.774 419 E HN 0.298 nan 8.360 nan 0.000 0.506 420 M N -0.058 119.609 119.600 0.112 0.000 2.267 420 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 420 M C 1.481 177.914 176.300 0.222 0.000 1.063 420 M CA 1.269 56.720 55.300 0.253 0.000 1.090 420 M CB -0.837 31.903 32.600 0.233 0.000 1.392 420 M HN 0.073 nan 8.290 nan 0.000 0.422 421 D N 0.537 121.005 120.400 0.114 0.000 2.378 421 D HA -0.138 4.501 4.640 -0.001 0.000 0.222 421 D C 1.004 177.351 176.300 0.078 0.000 0.980 421 D CA 0.737 54.787 54.000 0.084 0.000 0.907 421 D CB 0.099 40.914 40.800 0.026 0.000 0.899 421 D HN 0.170 nan 8.370 nan 0.000 0.527 422 D N -0.982 119.444 120.400 0.044 0.000 2.355 422 D HA 0.019 4.658 4.640 -0.001 0.000 0.218 422 D C -0.093 176.196 176.300 -0.019 0.000 1.004 422 D CA 0.139 54.143 54.000 0.007 0.000 0.880 422 D CB 0.064 40.827 40.800 -0.061 0.000 0.911 422 D HN 0.172 nan 8.370 nan 0.000 0.528 423 F N 0.483 120.465 119.950 0.052 0.000 2.380 423 F HA 0.192 4.718 4.527 -0.002 0.000 0.325 423 F C 1.149 176.975 175.800 0.043 0.000 1.136 423 F CA -0.920 57.106 58.000 0.044 0.000 1.171 423 F CB 1.055 40.076 39.000 0.035 0.000 1.230 423 F HN -0.406 nan 8.300 nan 0.000 0.554 424 S N 3.387 119.267 115.700 0.301 0.000 2.400 424 S HA 0.254 4.723 4.470 -0.001 0.000 0.295 424 S C 1.060 175.737 174.600 0.128 0.000 1.113 424 S CA -0.668 57.634 58.200 0.169 0.000 1.064 424 S CB -0.530 62.753 63.200 0.138 0.000 0.990 424 S HN 0.543 nan 8.310 nan 0.000 0.502 425 I N 2.046 122.676 120.570 0.100 0.000 3.564 425 I HA 0.439 4.608 4.170 -0.001 0.000 0.294 425 I C 0.441 176.577 176.117 0.032 0.000 1.289 425 I CA 0.051 61.384 61.300 0.054 0.000 1.325 425 I CB -0.168 37.863 38.000 0.051 0.000 1.039 425 I HN 0.443 nan 8.210 nan 0.000 0.474 426 K N 1.668 122.093 120.400 0.042 0.000 2.584 426 K HA 0.381 4.700 4.320 -0.001 0.000 0.260 426 K C -2.937 173.688 176.600 0.042 0.000 0.949 426 K CA -1.291 55.015 56.287 0.032 0.000 0.888 426 K CB 1.628 34.142 32.500 0.023 0.000 1.330 426 K HN -0.269 nan 8.250 nan 0.000 0.432 427 P HA -0.046 nan 4.420 nan 0.000 0.261 427 P C 0.559 177.889 177.300 0.050 0.000 1.165 427 P CA 1.868 64.997 63.100 0.049 0.000 0.759 427 P CB 0.523 32.247 31.700 0.041 0.000 0.772 428 G N 2.132 110.971 108.800 0.065 0.000 2.196 428 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.268 428 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.268 428 G C 0.455 175.381 174.900 0.042 0.000 0.975 428 G CA 0.050 45.185 45.100 0.059 0.000 0.648 428 G HN 0.761 nan 8.290 nan 0.000 0.538 429 N N 1.600 120.326 118.700 0.044 0.000 2.411 429 N HA 0.298 5.037 4.740 -0.001 0.000 0.259 429 N C -2.276 173.258 175.510 0.040 0.000 1.103 429 N CA -1.108 51.962 53.050 0.033 0.000 0.954 429 N CB 1.270 39.775 38.487 0.030 0.000 1.085 429 N HN 0.225 nan 8.380 nan 0.000 0.485 430 P HA 0.084 nan 4.420 nan 0.000 0.276 430 P C -0.407 176.902 177.300 0.016 0.000 1.235 430 P CA -0.370 62.748 63.100 0.030 0.000 0.772 430 P CB 0.752 32.459 31.700 0.012 0.000 0.871 431 N N 3.524 122.237 118.700 0.022 0.000 2.452 431 N HA 0.068 4.807 4.740 -0.001 0.000 0.296 431 N C 1.304 176.740 175.510 -0.123 0.000 1.304 431 N CA -0.501 52.532 53.050 -0.028 0.000 0.956 431 N CB -0.643 37.846 38.487 0.003 0.000 1.106 431 N HN 0.233 nan 8.380 nan 0.000 0.555 432 L N -1.741 119.306 121.223 -0.292 0.000 2.351 432 L HA -0.157 4.182 4.340 -0.001 0.000 0.220 432 L C 0.610 177.108 176.870 -0.620 0.000 1.127 432 L CA 1.401 55.925 54.840 -0.527 0.000 0.786 432 L CB -0.527 41.048 42.059 -0.807 0.000 0.914 432 L HN 0.493 nan 8.230 nan 0.000 0.443 433 Y N -1.384 118.935 120.300 0.031 0.000 2.557 433 Y HA 0.379 4.928 4.550 -0.001 0.000 0.247 433 Y C 1.621 177.555 175.900 0.056 0.000 1.164 433 Y CA -0.115 58.007 58.100 0.036 0.000 1.218 433 Y CB 0.303 38.782 38.460 0.033 0.000 1.210 433 Y HN 0.095 nan 8.280 nan 0.000 0.529 434 G N 0.651 109.519 108.800 0.114 0.000 2.143 434 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.249 434 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.249 434 G C -0.048 174.926 174.900 0.123 0.000 0.981 434 G CA -0.031 45.126 45.100 0.096 0.000 0.665 434 G HN 0.268 nan 8.290 nan 0.000 0.528 435 L N 0.667 121.987 121.223 0.160 0.000 2.371 435 L HA 0.639 4.978 4.340 -0.001 0.000 0.272 435 L C 1.058 178.017 176.870 0.149 0.000 1.124 435 L CA -0.861 54.086 54.840 0.178 0.000 0.816 435 L CB 1.370 43.544 42.059 0.192 0.000 1.129 435 L HN 0.232 nan 8.230 nan 0.000 0.448 436 V N -0.378 119.645 119.914 0.182 0.000 3.019 436 V HA 1.074 5.193 4.120 -0.001 0.000 0.317 436 V C -0.021 176.173 176.094 0.168 0.000 1.094 436 V CA -0.390 62.007 62.300 0.162 0.000 1.000 436 V CB 1.651 33.576 31.823 0.169 0.000 1.060 436 V HN 0.835 nan 8.190 nan 0.000 0.443 437 G N -0.729 108.154 108.800 0.138 0.000 2.660 437 G HA2 0.740 4.699 3.960 -0.001 0.000 0.290 437 G HA3 0.740 4.699 3.960 -0.001 0.000 0.290 437 G C -0.361 174.600 174.900 0.102 0.000 1.432 437 G CA -0.016 45.157 45.100 0.121 0.000 0.807 437 G HN 1.258 nan 8.290 nan 0.000 0.485 438 G N -0.992 107.860 108.800 0.086 0.000 3.069 438 G HA2 0.418 4.377 3.960 -0.001 0.000 0.205 438 G HA3 0.418 4.377 3.960 -0.001 0.000 0.205 438 G C 0.180 175.117 174.900 0.061 0.000 1.771 438 G CA 0.595 45.737 45.100 0.069 0.000 0.739 438 G HN 0.426 nan 8.290 nan 0.000 0.784 439 D N 0.738 121.168 120.400 0.051 0.000 2.262 439 D HA 0.109 4.748 4.640 -0.001 0.000 0.212 439 D C 2.642 178.975 176.300 0.056 0.000 0.964 439 D CA 0.938 54.965 54.000 0.045 0.000 0.875 439 D CB -0.236 40.583 40.800 0.032 0.000 0.996 439 D HN 0.267 nan 8.370 nan 0.000 0.497 440 A N 1.162 124.016 122.820 0.056 0.000 1.948 440 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 440 A C 1.749 179.389 177.584 0.094 0.000 1.177 440 A CA 1.717 53.791 52.037 0.061 0.000 0.636 440 A CB -0.476 18.552 19.000 0.047 0.000 0.815 440 A HN 0.164 nan 8.150 nan 0.000 0.449 441 N N -1.033 117.737 118.700 0.117 0.000 2.467 441 N HA 0.454 5.193 4.740 -0.001 0.000 0.278 441 N C -0.205 175.461 175.510 0.259 0.000 1.306 441 N CA 0.493 53.658 53.050 0.191 0.000 0.905 441 N CB 0.056 38.636 38.487 0.154 0.000 1.236 441 N HN 0.434 nan 8.380 nan 0.000 0.509 442 A N 0.076 122.987 122.820 0.151 0.000 2.272 442 A HA 0.499 4.818 4.320 -0.001 0.000 0.275 442 A C 0.182 177.700 177.584 -0.111 0.000 1.096 442 A CA -0.499 51.569 52.037 0.052 0.000 0.822 442 A CB 0.306 19.311 19.000 0.008 0.000 1.088 442 A HN 0.365 nan 8.150 nan 0.000 0.495 443 I N 0.764 121.121 120.570 -0.356 0.000 2.441 443 I HA 0.263 4.432 4.170 -0.001 0.000 0.287 443 I C 0.375 176.255 176.117 -0.395 0.000 1.049 443 I CA 0.521 61.361 61.300 -0.766 0.000 1.381 443 I CB 0.536 38.129 38.000 -0.679 0.000 1.409 443 I HN 0.645 nan 8.210 nan 0.000 0.523 444 E N 3.863 123.846 120.200 -0.362 0.000 2.366 444 E HA 0.517 4.867 4.350 -0.001 0.000 0.278 444 E C -1.043 175.499 176.600 -0.096 0.000 0.923 444 E CA -1.051 55.261 56.400 -0.147 0.000 0.761 444 E CB 2.362 32.029 29.700 -0.054 0.000 1.231 444 E HN 0.681 nan 8.360 nan 0.000 0.443 445 A N 2.662 125.452 122.820 -0.050 0.000 2.546 445 A HA 0.056 4.375 4.320 -0.001 0.000 0.243 445 A C 0.623 178.222 177.584 0.025 0.000 1.063 445 A CA 0.295 52.325 52.037 -0.012 0.000 0.757 445 A CB -0.163 18.833 19.000 -0.007 0.000 0.991 445 A HN 0.835 nan 8.150 nan 0.000 0.503 446 N N -0.772 117.960 118.700 0.053 0.000 2.900 446 N HA -0.167 4.572 4.740 -0.001 0.000 0.240 446 N C 0.081 175.656 175.510 0.107 0.000 0.953 446 N CA 1.882 54.976 53.050 0.074 0.000 0.950 446 N CB -1.086 37.430 38.487 0.049 0.000 1.102 446 N HN 0.912 nan 8.380 nan 0.000 0.593 447 K N 1.319 121.810 120.400 0.152 0.000 2.185 447 K HA 0.252 4.571 4.320 -0.001 0.000 0.271 447 K C -0.032 176.768 176.600 0.333 0.000 1.013 447 K CA -0.229 56.192 56.287 0.224 0.000 0.943 447 K CB 0.651 33.299 32.500 0.247 0.000 0.998 447 K HN 0.054 nan 8.250 nan 0.000 0.468 448 R N 4.210 124.819 120.500 0.182 0.000 2.265 448 R HA 0.265 4.604 4.340 -0.001 0.000 0.319 448 R C -2.130 174.060 176.300 -0.183 0.000 1.006 448 R CA -1.856 54.263 56.100 0.032 0.000 0.880 448 R CB 0.889 31.191 30.300 0.004 0.000 1.077 448 R HN 0.538 nan 8.270 nan 0.000 0.454 449 P HA -0.040 nan 4.420 nan 0.000 0.271 449 P C -0.429 176.619 177.300 -0.419 0.000 1.216 449 P CA -0.501 61.921 63.100 -1.130 0.000 0.776 449 P CB 0.702 31.537 31.700 -1.443 0.000 0.881 450 L N 2.317 123.383 121.223 -0.262 0.000 2.514 450 L HA 0.159 4.498 4.340 -0.001 0.000 0.280 450 L C 0.467 177.285 176.870 -0.087 0.000 1.223 450 L CA 1.090 55.869 54.840 -0.102 0.000 0.864 450 L CB 0.052 42.096 42.059 -0.025 0.000 1.118 450 L HN 0.496 nan 8.230 nan 0.000 0.494 451 S N 1.913 117.580 115.700 -0.054 0.000 2.634 451 S HA 0.606 5.075 4.470 -0.001 0.000 0.296 451 S C 0.390 174.972 174.600 -0.031 0.000 1.104 451 S CA -0.187 57.987 58.200 -0.042 0.000 0.920 451 S CB 1.859 65.032 63.200 -0.045 0.000 1.111 451 S HN 0.693 nan 8.310 nan 0.000 0.493 452 S N 1.587 117.260 115.700 -0.045 0.000 2.540 452 S HA 0.305 4.774 4.470 -0.001 0.000 0.222 452 S C 0.369 174.933 174.600 -0.060 0.000 1.008 452 S CA -0.304 57.866 58.200 -0.050 0.000 0.939 452 S CB -0.126 63.029 63.200 -0.075 0.000 0.865 452 S HN 0.695 nan 8.310 nan 0.000 0.499 453 M N 2.164 121.732 119.600 -0.055 0.000 2.261 453 M HA 0.029 4.508 4.480 -0.001 0.000 0.350 453 M C -0.210 176.066 176.300 -0.041 0.000 1.343 453 M CA 0.652 55.926 55.300 -0.044 0.000 1.003 453 M CB 0.112 32.703 32.600 -0.014 0.000 1.848 453 M HN -0.049 nan 8.290 nan 0.000 0.456 454 S N 4.013 119.678 115.700 -0.059 0.000 2.272 454 S HA 0.269 4.738 4.470 -0.001 0.000 0.207 454 S C -2.342 172.213 174.600 -0.075 0.000 1.336 454 S CA -1.104 57.059 58.200 -0.063 0.000 1.259 454 S CB -0.080 63.076 63.200 -0.074 0.000 1.130 454 S HN 0.503 nan 8.310 nan 0.000 0.444 455 P HA 0.151 nan 4.420 nan 0.000 0.263 455 P C -0.465 176.835 177.300 -0.001 0.000 1.195 455 P CA 0.420 63.540 63.100 0.034 0.000 0.762 455 P CB 0.623 32.374 31.700 0.084 0.000 0.799 456 T N 3.862 118.408 114.554 -0.012 0.000 2.903 456 T HA 0.625 4.974 4.350 -0.001 0.000 0.299 456 T C -0.127 174.581 174.700 0.013 0.000 1.093 456 T CA -0.424 61.670 62.100 -0.009 0.000 1.002 456 T CB 1.259 70.108 68.868 -0.032 0.000 1.127 456 T HN 0.248 nan 8.240 nan 0.000 0.488 457 I N 1.888 122.471 120.570 0.022 0.000 2.478 457 I HA 0.459 4.628 4.170 -0.001 0.000 0.287 457 I C -0.869 175.281 176.117 0.056 0.000 1.042 457 I CA -1.046 60.279 61.300 0.041 0.000 1.067 457 I CB 2.098 40.124 38.000 0.042 0.000 1.233 457 I HN 0.265 nan 8.210 nan 0.000 0.431 458 V N 7.037 127.004 119.914 0.088 0.000 2.427 458 V HA 0.496 4.615 4.120 -0.001 0.000 0.286 458 V C 0.073 176.279 176.094 0.188 0.000 1.034 458 V CA -0.448 61.935 62.300 0.138 0.000 0.893 458 V CB 1.823 33.770 31.823 0.207 0.000 0.982 458 V HN 0.476 nan 8.190 nan 0.000 0.452 459 L N 3.803 125.103 121.223 0.128 0.000 2.322 459 L HA 0.764 5.103 4.340 -0.001 0.000 0.269 459 L C -0.492 176.394 176.870 0.026 0.000 1.012 459 L CA -0.992 53.910 54.840 0.104 0.000 0.815 459 L CB 2.065 44.159 42.059 0.057 0.000 1.295 459 L HN 0.478 nan 8.230 nan 0.000 0.438 460 K N 1.386 121.779 120.400 -0.011 0.000 2.637 460 K HA 0.335 4.655 4.320 -0.001 0.000 0.248 460 K C -0.634 175.927 176.600 -0.064 0.000 0.971 460 K CA -0.374 55.839 56.287 -0.123 0.000 0.858 460 K CB 0.501 32.810 32.500 -0.318 0.000 1.170 460 K HN 0.598 nan 8.250 nan 0.000 0.443 461 N N 4.114 122.781 118.700 -0.056 0.000 2.754 461 N HA -0.263 4.476 4.740 -0.001 0.000 0.248 461 N C -0.920 174.584 175.510 -0.011 0.000 1.093 461 N CA 0.720 53.750 53.050 -0.034 0.000 0.699 461 N CB -1.250 37.214 38.487 -0.038 0.000 1.016 461 N HN 0.987 nan 8.380 nan 0.000 0.552 462 N N -1.564 117.134 118.700 -0.003 0.000 2.753 462 N HA -0.223 4.516 4.740 -0.001 0.000 0.251 462 N C -0.982 174.546 175.510 0.029 0.000 1.097 462 N CA 1.210 54.268 53.050 0.014 0.000 0.786 462 N CB -0.315 38.178 38.487 0.011 0.000 1.137 462 N HN 0.479 nan 8.380 nan 0.000 0.566 463 K N 0.612 121.033 120.400 0.035 0.000 2.208 463 K HA 0.497 4.816 4.320 -0.001 0.000 0.247 463 K C -0.002 176.654 176.600 0.093 0.000 0.953 463 K CA -0.792 55.528 56.287 0.055 0.000 0.837 463 K CB 2.342 34.866 32.500 0.040 0.000 1.131 463 K HN -0.179 nan 8.250 nan 0.000 0.431 464 V N 3.512 123.489 119.914 0.106 0.000 2.557 464 V HA -0.093 4.027 4.120 -0.001 0.000 0.301 464 V C 0.450 176.661 176.094 0.195 0.000 1.026 464 V CA 0.815 63.196 62.300 0.136 0.000 1.137 464 V CB -0.159 31.745 31.823 0.134 0.000 0.917 464 V HN 0.748 nan 8.190 nan 0.000 0.484 465 F N 5.550 125.517 119.950 0.028 0.000 2.549 465 F HA 0.498 5.025 4.527 -0.000 0.000 0.275 465 F C 0.331 176.155 175.800 0.040 0.000 0.990 465 F CA 0.334 58.348 58.000 0.023 0.000 1.274 465 F CB 0.550 39.556 39.000 0.011 0.000 1.064 465 F HN 0.254 nan 8.300 nan 0.000 0.715 466 L N 1.285 122.482 121.223 -0.044 0.000 2.445 466 L HA 0.577 4.916 4.340 -0.001 0.000 0.262 466 L C -1.531 175.336 176.870 -0.005 0.000 0.974 466 L CA -1.039 53.720 54.840 -0.134 0.000 0.822 466 L CB 2.565 44.520 42.059 -0.173 0.000 1.339 466 L HN -0.405 nan 8.230 nan 0.000 0.409 467 V N 3.238 123.152 119.914 0.001 0.000 2.409 467 V HA 0.612 4.731 4.120 -0.001 0.000 0.290 467 V C -0.574 175.545 176.094 0.042 0.000 1.017 467 V CA -0.578 61.747 62.300 0.041 0.000 0.841 467 V CB 2.187 34.047 31.823 0.062 0.000 1.003 467 V HN 0.477 nan 8.190 nan 0.000 0.426 468 V N 3.848 123.774 119.914 0.019 0.000 3.049 468 V HA 1.071 5.190 4.120 -0.001 0.000 0.309 468 V C -0.044 175.884 176.094 -0.278 0.000 1.148 468 V CA 0.510 62.773 62.300 -0.061 0.000 0.990 468 V CB 2.383 34.156 31.823 -0.084 0.000 1.039 468 V HN 1.105 nan 8.190 nan 0.000 0.430 469 G N 2.059 110.460 108.800 -0.666 0.000 2.506 469 G HA2 0.674 4.633 3.960 -0.001 0.000 0.292 469 G HA3 0.674 4.633 3.960 -0.001 0.000 0.292 469 G C -1.265 173.151 174.900 -0.807 0.000 1.425 469 G CA 0.201 44.551 45.100 -1.248 0.000 0.788 469 G HN 1.505 nan 8.290 nan 0.000 0.490 470 S N -0.347 115.072 115.700 -0.468 0.000 2.597 470 S HA 0.804 5.273 4.470 -0.001 0.000 0.274 470 S C -3.128 171.424 174.600 -0.080 0.000 1.132 470 S CA -0.531 57.570 58.200 -0.164 0.000 0.835 470 S CB 2.273 65.384 63.200 -0.148 0.000 1.092 470 S HN 0.599 nan 8.310 nan 0.000 0.457 471 P HA 0.681 nan 4.420 nan 0.000 0.287 471 P C 0.159 177.392 177.300 -0.111 0.000 1.296 471 P CA 0.156 63.225 63.100 -0.052 0.000 0.811 471 P CB 1.113 32.806 31.700 -0.012 0.000 1.211 472 G N -2.149 106.555 108.800 -0.161 0.000 2.165 472 G HA2 0.217 4.176 3.960 -0.001 0.000 0.144 472 G HA3 0.217 4.176 3.960 -0.001 0.000 0.144 472 G C 0.567 175.231 174.900 -0.393 0.000 1.049 472 G CA 0.429 45.399 45.100 -0.215 0.000 0.741 472 G HN 0.838 nan 8.290 nan 0.000 0.493 473 G N 0.643 109.064 108.800 -0.631 0.000 2.672 473 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.324 473 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.324 473 G C 1.969 176.525 174.900 -0.573 0.000 1.286 473 G CA 2.733 47.120 45.100 -1.189 0.000 1.004 473 G HN 2.037 nan 8.290 nan 0.000 0.548 474 S N 0.052 115.508 115.700 -0.407 0.000 2.399 474 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 474 S C 2.131 176.672 174.600 -0.098 0.000 1.022 474 S CA 1.967 60.115 58.200 -0.086 0.000 0.983 474 S CB -0.171 63.103 63.200 0.124 0.000 0.803 474 S HN 0.674 nan 8.310 nan 0.000 0.480 475 R N 1.063 121.381 120.500 -0.303 0.000 2.316 475 R HA 0.360 4.699 4.340 -0.001 0.000 0.202 475 R C 1.871 178.034 176.300 -0.228 0.000 1.029 475 R CA 0.599 56.424 56.100 -0.459 0.000 1.018 475 R CB -0.869 29.082 30.300 -0.580 0.000 0.888 475 R HN 0.517 nan 8.270 nan 0.000 0.471 476 I N 0.227 120.686 120.570 -0.185 0.000 2.118 476 I HA -0.346 3.823 4.170 -0.001 0.000 0.241 476 I C 1.882 177.937 176.117 -0.103 0.000 1.070 476 I CA 1.614 62.827 61.300 -0.145 0.000 1.327 476 I CB -0.324 37.593 38.000 -0.140 0.000 1.034 476 I HN 0.107 nan 8.210 nan 0.000 0.405 477 I N 0.654 121.187 120.570 -0.062 0.000 2.163 477 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 477 I C 2.773 178.873 176.117 -0.029 0.000 1.085 477 I CA 2.190 63.470 61.300 -0.033 0.000 1.347 477 I CB -0.856 37.147 38.000 0.004 0.000 1.044 477 I HN 0.425 nan 8.210 nan 0.000 0.408 478 T N -2.899 111.659 114.554 0.006 0.000 2.867 478 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 478 T C 1.836 176.474 174.700 -0.103 0.000 1.057 478 T CA 1.660 63.754 62.100 -0.010 0.000 1.136 478 T CB -0.721 68.236 68.868 0.147 0.000 0.874 478 T HN 0.210 nan 8.240 nan 0.000 0.466 479 T N 1.830 116.317 114.554 -0.112 0.000 2.674 479 T HA -0.036 4.313 4.350 -0.001 0.000 0.265 479 T C 2.133 176.762 174.700 -0.119 0.000 1.039 479 T CA 1.362 63.382 62.100 -0.132 0.000 1.150 479 T CB -0.598 68.191 68.868 -0.132 0.000 0.864 479 T HN 0.241 nan 8.240 nan 0.000 0.427 480 V N 1.997 121.842 119.914 -0.114 0.000 2.332 480 V HA -0.131 3.988 4.120 -0.001 0.000 0.248 480 V C 2.420 178.463 176.094 -0.085 0.000 1.055 480 V CA 1.591 63.824 62.300 -0.111 0.000 1.038 480 V CB -0.749 31.002 31.823 -0.121 0.000 0.651 480 V HN 0.454 nan 8.190 nan 0.000 0.450 481 L N -0.306 120.871 121.223 -0.076 0.000 2.042 481 L HA -0.297 4.042 4.340 -0.001 0.000 0.210 481 L C 2.619 179.449 176.870 -0.067 0.000 1.076 481 L CA 1.905 56.709 54.840 -0.060 0.000 0.749 481 L CB -0.283 41.746 42.059 -0.050 0.000 0.893 481 L HN 0.380 nan 8.230 nan 0.000 0.432 482 Q N -0.831 118.907 119.800 -0.102 0.000 2.119 482 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 482 Q C 2.235 178.209 176.000 -0.043 0.000 0.972 482 Q CA 1.661 57.406 55.803 -0.097 0.000 0.847 482 Q CB -0.122 28.498 28.738 -0.196 0.000 0.903 482 Q HN 0.470 nan 8.270 nan 0.000 0.433 483 V N 1.125 121.006 119.914 -0.054 0.000 2.343 483 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 483 V C 2.113 178.191 176.094 -0.027 0.000 1.051 483 V CA 1.582 63.861 62.300 -0.036 0.000 1.036 483 V CB -0.444 31.347 31.823 -0.054 0.000 0.654 483 V HN 0.352 nan 8.190 nan 0.000 0.451 484 I N -0.065 120.485 120.570 -0.033 0.000 2.202 484 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 484 I C 2.726 178.831 176.117 -0.020 0.000 1.091 484 I CA 1.846 63.137 61.300 -0.015 0.000 1.368 484 I CB -0.487 37.507 38.000 -0.010 0.000 1.058 484 I HN 0.347 nan 8.210 nan 0.000 0.410 485 S N 1.122 116.795 115.700 -0.046 0.000 2.382 485 S HA -0.189 4.280 4.470 -0.001 0.000 0.228 485 S C 1.879 176.376 174.600 -0.172 0.000 1.027 485 S CA 1.657 59.788 58.200 -0.113 0.000 0.991 485 S CB -0.332 62.814 63.200 -0.089 0.000 0.823 485 S HN 0.389 nan 8.310 nan 0.000 0.469 486 N N 1.030 119.719 118.700 -0.019 0.000 2.149 486 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 486 N C 1.738 177.281 175.510 0.056 0.000 1.019 486 N CA 1.437 54.554 53.050 0.112 0.000 0.857 486 N CB -0.742 37.828 38.487 0.138 0.000 0.997 486 N HN 0.320 nan 8.380 nan 0.000 0.426 487 V N 1.268 121.195 119.914 0.021 0.000 2.283 487 V HA -0.083 4.036 4.120 -0.001 0.000 0.243 487 V C 2.234 178.369 176.094 0.069 0.000 1.039 487 V CA 1.111 63.439 62.300 0.047 0.000 1.016 487 V CB -0.264 31.578 31.823 0.032 0.000 0.650 487 V HN 0.182 nan 8.190 nan 0.000 0.449 488 I N -0.083 120.511 120.570 0.040 0.000 2.286 488 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 488 I C 2.153 178.215 176.117 -0.092 0.000 1.104 488 I CA 1.383 62.690 61.300 0.012 0.000 1.397 488 I CB -0.361 37.643 38.000 0.007 0.000 1.072 488 I HN 0.324 nan 8.210 nan 0.000 0.417 489 D N 0.107 120.356 120.400 -0.253 0.000 2.162 489 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 489 D C 1.447 177.538 176.300 -0.347 0.000 0.964 489 D CA 1.443 55.185 54.000 -0.430 0.000 0.847 489 D CB 0.062 40.360 40.800 -0.837 0.000 0.988 489 D HN 0.348 nan 8.370 nan 0.000 0.480 490 Y N 0.155 120.476 120.300 0.036 0.000 2.507 490 Y HA 0.201 4.750 4.550 -0.001 0.000 0.254 490 Y C -0.021 175.895 175.900 0.025 0.000 1.171 490 Y CA -0.885 57.233 58.100 0.029 0.000 1.238 490 Y CB -0.776 37.700 38.460 0.028 0.000 1.148 490 Y HN -0.180 nan 8.280 nan 0.000 0.525 491 N N 0.030 118.797 118.700 0.112 0.000 2.727 491 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 491 N C -0.547 175.009 175.510 0.077 0.000 1.048 491 N CA 0.658 53.759 53.050 0.086 0.000 0.714 491 N CB -1.146 37.383 38.487 0.070 0.000 0.959 491 N HN 0.351 nan 8.380 nan 0.000 0.544 492 M N 0.409 120.058 119.600 0.083 0.000 2.288 492 M HA 0.202 4.681 4.480 -0.001 0.000 0.334 492 M C 0.875 177.177 176.300 0.003 0.000 1.150 492 M CA -0.639 54.689 55.300 0.048 0.000 1.118 492 M CB 0.698 33.338 32.600 0.067 0.000 1.501 492 M HN 0.270 nan 8.290 nan 0.000 0.462 493 N N 0.946 119.624 118.700 -0.037 0.000 2.381 493 N HA 0.093 4.832 4.740 -0.001 0.000 0.254 493 N C 0.438 175.903 175.510 -0.076 0.000 1.264 493 N CA -0.511 52.484 53.050 -0.093 0.000 0.942 493 N CB 0.503 38.892 38.487 -0.162 0.000 1.190 493 N HN 0.638 nan 8.380 nan 0.000 0.495 494 I N -0.276 120.237 120.570 -0.095 0.000 2.335 494 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 494 I C 2.129 178.224 176.117 -0.036 0.000 1.129 494 I CA 1.387 62.649 61.300 -0.064 0.000 1.402 494 I CB -0.799 37.171 38.000 -0.049 0.000 1.069 494 I HN 0.763 nan 8.210 nan 0.000 0.424 495 S N -0.063 115.613 115.700 -0.040 0.000 2.355 495 S HA -0.193 4.276 4.470 -0.001 0.000 0.222 495 S C 1.960 176.550 174.600 -0.016 0.000 1.031 495 S CA 1.593 59.780 58.200 -0.022 0.000 0.993 495 S CB -0.313 62.872 63.200 -0.026 0.000 0.859 495 S HN 0.610 nan 8.310 nan 0.000 0.453 496 E N 0.950 121.137 120.200 -0.021 0.000 2.077 496 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 496 E C 2.422 179.026 176.600 0.007 0.000 0.989 496 E CA 1.002 57.398 56.400 -0.007 0.000 0.800 496 E CB -0.347 29.350 29.700 -0.005 0.000 0.746 496 E HN 0.611 nan 8.360 nan 0.000 0.452 497 A N 1.045 123.868 122.820 0.004 0.000 1.908 497 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 497 A C 2.494 180.080 177.584 0.002 0.000 1.181 497 A CA 1.361 53.406 52.037 0.014 0.000 0.627 497 A CB -0.615 18.383 19.000 -0.003 0.000 0.818 497 A HN 0.128 nan 8.150 nan 0.000 0.445 498 V N -0.491 119.419 119.914 -0.007 0.000 2.407 498 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 498 V C 2.709 178.801 176.094 -0.003 0.000 1.041 498 V CA 2.114 64.409 62.300 -0.010 0.000 1.040 498 V CB -0.565 31.253 31.823 -0.007 0.000 0.671 498 V HN 0.547 nan 8.190 nan 0.000 0.455 499 S N 0.206 115.908 115.700 0.003 0.000 2.402 499 S HA 0.066 4.535 4.470 -0.001 0.000 0.229 499 S C 1.266 175.875 174.600 0.014 0.000 1.021 499 S CA 0.597 58.802 58.200 0.008 0.000 0.974 499 S CB -0.412 62.792 63.200 0.007 0.000 0.800 499 S HN 0.606 nan 8.310 nan 0.000 0.484 500 A N 3.079 125.909 122.820 0.016 0.000 2.587 500 A HA 0.241 4.560 4.320 -0.001 0.000 0.235 500 A C -2.257 175.344 177.584 0.027 0.000 1.044 500 A CA -0.744 51.308 52.037 0.025 0.000 0.754 500 A CB -0.482 18.540 19.000 0.036 0.000 0.968 500 A HN 0.148 nan 8.150 nan 0.000 0.509 501 P HA 0.211 nan 4.420 nan 0.000 0.267 501 P C -0.292 177.037 177.300 0.049 0.000 1.200 501 P CA 0.382 63.515 63.100 0.055 0.000 0.772 501 P CB 0.465 32.211 31.700 0.077 0.000 0.855 502 R N 1.738 122.255 120.500 0.028 0.000 2.803 502 R HA 0.677 5.017 4.340 -0.001 0.000 0.276 502 R C -0.366 175.959 176.300 0.042 0.000 0.978 502 R CA -0.662 55.412 56.100 -0.043 0.000 0.939 502 R CB 1.189 31.428 30.300 -0.101 0.000 1.179 502 R HN 0.456 nan 8.270 nan 0.000 0.472 503 F N -1.118 118.852 119.950 0.034 0.000 2.639 503 F HA 0.727 5.253 4.527 -0.002 0.000 0.339 503 F C -0.538 175.329 175.800 0.111 0.000 1.071 503 F CA -1.196 56.826 58.000 0.036 0.000 0.994 503 F CB 1.302 40.291 39.000 -0.019 0.000 1.341 503 F HN 0.501 nan 8.300 nan 0.000 0.498 504 H N 1.069 120.292 119.070 0.254 0.000 3.085 504 H HA 0.598 5.153 4.556 -0.002 0.000 0.356 504 H C -1.984 173.448 175.328 0.174 0.000 1.178 504 H CA -0.938 55.189 56.048 0.131 0.000 1.214 504 H CB 1.857 31.643 29.762 0.040 0.000 1.881 504 H HN 0.981 nan 8.280 nan 0.000 0.538 505 M N 4.374 123.716 119.600 -0.431 0.000 2.224 505 M HA 0.273 4.752 4.480 -0.001 0.000 0.281 505 M C -1.452 174.610 176.300 -0.396 0.000 1.025 505 M CA -0.143 54.986 55.300 -0.284 0.000 0.954 505 M CB 1.661 34.264 32.600 0.005 0.000 1.639 505 M HN 0.746 nan 8.290 nan 0.000 0.461 506 Q N 3.736 123.377 119.800 -0.264 0.000 2.155 506 Q HA 0.279 4.619 4.340 -0.001 0.000 0.273 506 Q C 0.133 176.279 176.000 0.244 0.000 0.857 506 Q CA -0.261 55.534 55.803 -0.012 0.000 1.116 506 Q CB -0.047 28.742 28.738 0.084 0.000 1.209 506 Q HN 0.913 nan 8.270 nan 0.000 0.460 507 W N 1.150 122.437 121.300 -0.022 0.000 0.764 507 W HA -0.359 4.301 4.660 -0.001 0.000 0.224 507 W C -1.340 175.192 176.519 0.021 0.000 1.033 507 W CA 1.804 59.156 57.345 0.011 0.000 0.992 507 W CB -1.130 28.340 29.460 0.017 0.000 1.776 507 W HN 0.285 nan 8.180 nan 0.000 0.507 508 L N 2.160 123.281 121.223 -0.171 0.000 2.376 508 L HA 0.420 4.759 4.340 -0.001 0.000 0.275 508 L C -1.612 175.198 176.870 -0.099 0.000 0.987 508 L CA -2.053 52.561 54.840 -0.376 0.000 0.828 508 L CB 1.692 43.311 42.059 -0.733 0.000 1.249 508 L HN -0.223 nan 8.230 nan 0.000 0.409 509 P HA -0.022 nan 4.420 nan 0.000 0.272 509 P C -0.781 176.471 177.300 -0.079 0.000 1.230 509 P CA -0.293 62.749 63.100 -0.097 0.000 0.788 509 P CB 1.081 32.759 31.700 -0.036 0.000 0.949 510 D N 1.296 121.642 120.400 -0.090 0.000 2.608 510 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 510 D C -0.048 176.268 176.300 0.027 0.000 1.123 510 D CA 0.079 54.059 54.000 -0.034 0.000 1.030 510 D CB -0.396 40.373 40.800 -0.053 0.000 1.093 510 D HN 0.421 nan 8.370 nan 0.000 0.497 511 E N 0.187 120.416 120.200 0.049 0.000 2.393 511 E HA 0.427 4.776 4.350 -0.001 0.000 0.273 511 E C -1.273 175.375 176.600 0.081 0.000 0.918 511 E CA -1.205 55.239 56.400 0.072 0.000 0.773 511 E CB 1.480 31.211 29.700 0.051 0.000 1.275 511 E HN 0.012 nan 8.360 nan 0.000 0.451 512 L N 1.951 123.217 121.223 0.071 0.000 2.283 512 L HA 0.379 4.718 4.340 -0.001 0.000 0.281 512 L C -0.373 176.522 176.870 0.043 0.000 1.033 512 L CA -0.373 54.470 54.840 0.005 0.000 0.848 512 L CB 0.817 42.777 42.059 -0.165 0.000 1.226 512 L HN 0.631 nan 8.230 nan 0.000 0.429 513 R N 5.906 126.469 120.500 0.105 0.000 2.340 513 R HA 0.605 4.944 4.340 -0.001 0.000 0.300 513 R C -0.611 175.773 176.300 0.140 0.000 1.069 513 R CA -0.229 55.949 56.100 0.130 0.000 0.984 513 R CB 0.433 30.852 30.300 0.199 0.000 1.003 513 R HN 0.812 nan 8.270 nan 0.000 0.459 514 I N -0.801 119.823 120.570 0.089 0.000 3.239 514 I HA 0.557 4.726 4.170 -0.001 0.000 0.314 514 I C -0.973 175.172 176.117 0.047 0.000 1.126 514 I CA -1.251 60.101 61.300 0.087 0.000 0.973 514 I CB 2.325 40.361 38.000 0.059 0.000 1.252 514 I HN 0.518 nan 8.210 nan 0.000 0.463 515 E N 1.056 121.281 120.200 0.042 0.000 2.222 515 E HA 0.328 4.677 4.350 -0.001 0.000 0.267 515 E C -1.127 175.459 176.600 -0.024 0.000 0.963 515 E CA -1.147 55.261 56.400 0.012 0.000 0.837 515 E CB 1.886 31.604 29.700 0.030 0.000 1.183 515 E HN 0.403 nan 8.360 nan 0.000 0.403 516 K N 1.408 121.756 120.400 -0.088 0.000 2.484 516 K HA -0.068 4.251 4.320 -0.001 0.000 0.280 516 K C -0.657 175.847 176.600 -0.160 0.000 1.013 516 K CA 0.257 56.381 56.287 -0.272 0.000 1.029 516 K CB 0.045 32.318 32.500 -0.378 0.000 0.902 516 K HN 0.518 nan 8.250 nan 0.000 0.481 517 F N 1.029 120.987 119.950 0.013 0.000 2.871 517 F HA -0.228 4.298 4.527 -0.002 0.000 0.326 517 F C 1.329 177.136 175.800 0.012 0.000 0.675 517 F CA 1.138 59.144 58.000 0.010 0.000 1.188 517 F CB -1.975 37.030 39.000 0.008 0.000 1.567 517 F HN 0.834 nan 8.300 nan 0.000 0.325 518 G N -0.870 108.011 108.800 0.136 0.000 2.623 518 G HA2 0.208 4.167 3.960 -0.001 0.000 0.214 518 G HA3 0.208 4.167 3.960 -0.001 0.000 0.214 518 G C 0.546 175.495 174.900 0.081 0.000 1.138 518 G CA 0.746 45.909 45.100 0.105 0.000 0.794 518 G HN 0.355 nan 8.290 nan 0.000 0.535 519 M N 1.443 121.082 119.600 0.065 0.000 2.224 519 M HA 0.368 4.847 4.480 -0.001 0.000 0.281 519 M C -2.739 173.582 176.300 0.036 0.000 1.025 519 M CA -2.066 53.256 55.300 0.038 0.000 0.954 519 M CB 3.077 35.686 32.600 0.015 0.000 1.639 519 M HN -0.177 nan 8.290 nan 0.000 0.461 520 P HA 0.228 nan 4.420 nan 0.000 0.274 520 P C 0.110 177.420 177.300 0.017 0.000 1.237 520 P CA -0.037 63.081 63.100 0.030 0.000 0.793 520 P CB 0.885 32.598 31.700 0.022 0.000 0.977 521 A N 2.617 125.449 122.820 0.020 0.000 1.915 521 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 521 A C 1.727 179.315 177.584 0.007 0.000 1.198 521 A CA 2.619 54.664 52.037 0.013 0.000 0.647 521 A CB -1.646 17.363 19.000 0.016 0.000 0.825 521 A HN 0.579 nan 8.150 nan 0.000 0.456 522 D N -0.651 119.752 120.400 0.005 0.000 2.133 522 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 522 D C 1.877 178.175 176.300 -0.004 0.000 0.997 522 D CA 1.483 55.484 54.000 0.001 0.000 0.840 522 D CB -0.353 40.447 40.800 -0.001 0.000 0.947 522 D HN 0.270 nan 8.370 nan 0.000 0.452 523 V N 0.642 120.550 119.914 -0.009 0.000 2.323 523 V HA -0.198 3.921 4.120 -0.001 0.000 0.244 523 V C 2.172 178.253 176.094 -0.022 0.000 1.041 523 V CA 1.473 63.760 62.300 -0.022 0.000 1.025 523 V CB -0.380 31.423 31.823 -0.034 0.000 0.656 523 V HN 0.178 nan 8.190 nan 0.000 0.451 524 K N -0.012 120.379 120.400 -0.015 0.000 2.063 524 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 524 K C 1.913 178.517 176.600 0.007 0.000 1.048 524 K CA 1.766 58.048 56.287 -0.010 0.000 0.928 524 K CB -0.394 32.103 32.500 -0.003 0.000 0.713 524 K HN 0.449 nan 8.250 nan 0.000 0.442 525 D N 0.851 121.255 120.400 0.007 0.000 2.104 525 D HA -0.138 4.501 4.640 -0.001 0.000 0.194 525 D C 1.658 177.969 176.300 0.018 0.000 0.994 525 D CA 1.061 55.068 54.000 0.012 0.000 0.830 525 D CB -0.362 40.443 40.800 0.008 0.000 0.959 525 D HN 0.141 nan 8.370 nan 0.000 0.452 526 N N 0.279 118.988 118.700 0.014 0.000 2.244 526 N HA -0.051 4.689 4.740 -0.001 0.000 0.183 526 N C 2.056 177.594 175.510 0.047 0.000 1.016 526 N CA 0.302 53.365 53.050 0.021 0.000 0.866 526 N CB -0.245 38.248 38.487 0.011 0.000 0.980 526 N HN 0.253 nan 8.380 nan 0.000 0.430 527 L N 0.316 121.574 121.223 0.057 0.000 2.109 527 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 527 L C 2.070 179.056 176.870 0.195 0.000 1.086 527 L CA 0.952 55.884 54.840 0.154 0.000 0.760 527 L CB -0.554 41.531 42.059 0.043 0.000 0.910 527 L HN 0.104 nan 8.230 nan 0.000 0.437 528 T N -0.647 113.968 114.554 0.101 0.000 2.788 528 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 528 T C 1.904 176.628 174.700 0.041 0.000 1.044 528 T CA 1.277 63.423 62.100 0.076 0.000 1.139 528 T CB -0.062 68.832 68.868 0.043 0.000 0.867 528 T HN 0.232 nan 8.240 nan 0.000 0.454 529 K N 0.572 120.991 120.400 0.031 0.000 2.148 529 K HA 0.066 4.385 4.320 -0.001 0.000 0.204 529 K C 2.209 178.804 176.600 -0.009 0.000 1.050 529 K CA 0.944 57.236 56.287 0.009 0.000 0.942 529 K CB -0.140 32.366 32.500 0.010 0.000 0.724 529 K HN 0.310 nan 8.250 nan 0.000 0.446 530 M N -1.077 118.522 119.600 -0.002 0.000 2.319 530 M HA -0.017 4.462 4.480 -0.001 0.000 0.265 530 M C 1.079 177.280 176.300 -0.164 0.000 1.068 530 M CA 1.525 56.786 55.300 -0.065 0.000 1.118 530 M CB 0.489 33.068 32.600 -0.035 0.000 1.395 530 M HN 0.551 nan 8.290 nan 0.000 0.435 531 G N -1.411 107.305 108.800 -0.141 0.000 2.273 531 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.162 531 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.162 531 G C -0.401 174.397 174.900 -0.170 0.000 1.006 531 G CA -0.776 44.223 45.100 -0.168 0.000 0.704 531 G HN 0.281 nan 8.290 nan 0.000 0.487 532 Y N 0.700 120.990 120.300 -0.017 0.000 2.336 532 Y HA 0.554 5.103 4.550 -0.002 0.000 0.331 532 Y C 0.833 176.725 175.900 -0.014 0.000 1.211 532 Y CA -0.098 57.991 58.100 -0.018 0.000 1.346 532 Y CB 1.125 39.566 38.460 -0.031 0.000 1.271 532 Y HN 0.136 nan 8.280 nan 0.000 0.538 533 Q N 3.385 123.289 119.800 0.173 0.000 2.466 533 Q HA 0.408 4.747 4.340 -0.001 0.000 0.242 533 Q C -1.313 174.736 176.000 0.082 0.000 1.046 533 Q CA -0.007 55.850 55.803 0.090 0.000 0.841 533 Q CB -0.120 28.651 28.738 0.056 0.000 1.193 533 Q HN 0.610 nan 8.270 nan 0.000 0.508 534 I N 4.122 124.730 120.570 0.063 0.000 2.496 534 I HA 0.235 4.404 4.170 -0.001 0.000 0.285 534 I C -0.205 175.927 176.117 0.025 0.000 1.080 534 I CA -0.642 60.677 61.300 0.032 0.000 1.404 534 I CB 0.630 38.639 38.000 0.014 0.000 1.403 534 I HN 0.413 nan 8.210 nan 0.000 0.539 535 V N 1.797 121.727 119.914 0.026 0.000 2.686 535 V HA 0.497 4.616 4.120 -0.001 0.000 0.306 535 V C -0.213 175.893 176.094 0.019 0.000 1.065 535 V CA -0.443 61.870 62.300 0.021 0.000 0.894 535 V CB 1.511 33.352 31.823 0.029 0.000 1.004 535 V HN 0.650 nan 8.190 nan 0.000 0.424 536 T N 5.477 120.031 114.554 0.001 0.000 2.743 536 T HA 0.548 4.897 4.350 -0.001 0.000 0.293 536 T C -0.182 174.513 174.700 -0.008 0.000 0.945 536 T CA -0.280 61.812 62.100 -0.012 0.000 1.030 536 T CB 0.722 69.562 68.868 -0.047 0.000 0.912 536 T HN 0.844 nan 8.240 nan 0.000 0.483 537 K N 2.676 123.077 120.400 0.002 0.000 2.409 537 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 537 K C -2.694 173.904 176.600 -0.002 0.000 1.036 537 K CA -2.385 53.906 56.287 0.005 0.000 0.871 537 K CB 1.095 33.610 32.500 0.025 0.000 1.374 537 K HN 0.242 nan 8.250 nan 0.000 0.459 538 P HA -0.098 nan 4.420 nan 0.000 0.266 538 P C -0.616 176.682 177.300 -0.003 0.000 1.186 538 P CA -0.307 62.792 63.100 -0.001 0.000 0.767 538 P CB 0.224 31.927 31.700 0.006 0.000 0.820 539 V N 0.513 120.426 119.914 -0.001 0.000 2.928 539 V HA 0.016 4.135 4.120 -0.001 0.000 0.307 539 V C 0.171 176.254 176.094 -0.019 0.000 1.105 539 V CA 0.222 62.521 62.300 -0.003 0.000 1.223 539 V CB -0.507 31.321 31.823 0.008 0.000 0.930 539 V HN 0.316 nan 8.190 nan 0.000 0.499 540 M N 4.860 124.439 119.600 -0.034 0.000 2.129 540 M HA 0.688 5.167 4.480 -0.001 0.000 0.348 540 M C 0.622 176.880 176.300 -0.070 0.000 1.116 540 M CA 0.710 55.969 55.300 -0.069 0.000 1.022 540 M CB 1.181 33.717 32.600 -0.107 0.000 1.599 540 M HN 1.482 nan 8.290 nan 0.000 0.449 541 G N 2.317 111.074 108.800 -0.072 0.000 2.728 541 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.294 541 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.294 541 G C -1.242 173.637 174.900 -0.034 0.000 1.342 541 G CA -0.527 44.534 45.100 -0.065 0.000 0.866 541 G HN 0.819 nan 8.290 nan 0.000 0.534 542 D N -0.975 119.410 120.400 -0.025 0.000 2.634 542 D HA 0.375 5.014 4.640 -0.001 0.000 0.236 542 D C -0.114 176.193 176.300 0.013 0.000 1.323 542 D CA -0.195 53.806 54.000 0.002 0.000 0.884 542 D CB 0.653 41.463 40.800 0.017 0.000 1.496 542 D HN 0.631 nan 8.370 nan 0.000 0.525 543 V N 3.034 122.946 119.914 -0.004 0.000 2.488 543 V HA 0.394 4.513 4.120 -0.001 0.000 0.277 543 V C 0.343 176.460 176.094 0.040 0.000 1.046 543 V CA -0.413 61.882 62.300 -0.007 0.000 0.986 543 V CB 1.154 32.952 31.823 -0.042 0.000 0.989 543 V HN 0.389 nan 8.190 nan 0.000 0.475 544 N N 4.070 122.830 118.700 0.100 0.000 2.518 544 N HA 0.672 5.411 4.740 -0.001 0.000 0.254 544 N C -0.414 175.174 175.510 0.129 0.000 0.979 544 N CA -0.064 53.060 53.050 0.124 0.000 0.930 544 N CB 2.042 40.630 38.487 0.168 0.000 1.152 544 N HN 0.808 nan 8.380 nan 0.000 0.505 545 A N 2.370 125.232 122.820 0.069 0.000 2.430 545 A HA 0.864 5.183 4.320 -0.001 0.000 0.300 545 A C -0.603 177.010 177.584 0.047 0.000 1.124 545 A CA -0.563 51.503 52.037 0.049 0.000 0.766 545 A CB 1.353 20.353 19.000 0.000 0.000 1.328 545 A HN 0.534 nan 8.150 nan 0.000 0.424 546 I N 0.250 120.844 120.570 0.040 0.000 2.647 546 I HA 0.420 4.589 4.170 -0.001 0.000 0.295 546 I C -0.517 175.608 176.117 0.013 0.000 1.078 546 I CA -0.356 60.980 61.300 0.060 0.000 1.048 546 I CB 2.332 40.386 38.000 0.091 0.000 1.239 546 I HN 0.786 nan 8.210 nan 0.000 0.421 547 Q N 5.026 124.844 119.800 0.031 0.000 2.321 547 Q HA 0.600 4.939 4.340 -0.001 0.000 0.270 547 Q C -1.953 174.051 176.000 0.007 0.000 1.032 547 Q CA -0.623 55.130 55.803 -0.084 0.000 0.784 547 Q CB 2.468 31.123 28.738 -0.137 0.000 1.264 547 Q HN 0.515 nan 8.270 nan 0.000 0.448 548 V N 5.501 125.388 119.914 -0.044 0.000 2.435 548 V HA 0.499 4.618 4.120 -0.001 0.000 0.290 548 V C -0.353 175.723 176.094 -0.029 0.000 1.030 548 V CA -0.614 61.623 62.300 -0.105 0.000 0.881 548 V CB 1.423 33.191 31.823 -0.091 0.000 0.983 548 V HN 0.734 nan 8.190 nan 0.000 0.445 549 L N 6.749 127.916 121.223 -0.093 0.000 2.385 549 L HA 0.530 4.869 4.340 -0.001 0.000 0.273 549 L C -2.418 174.403 176.870 -0.081 0.000 0.990 549 L CA -1.864 52.986 54.840 0.018 0.000 0.821 549 L CB 2.900 45.033 42.059 0.123 0.000 1.279 549 L HN 0.423 nan 8.230 nan 0.000 0.412 550 P HA 0.168 nan 4.420 nan 0.000 0.271 550 P C -0.654 176.613 177.300 -0.054 0.000 1.226 550 P CA -0.052 63.012 63.100 -0.060 0.000 0.765 550 P CB 0.888 32.573 31.700 -0.026 0.000 0.835 551 K N 2.075 122.428 120.400 -0.079 0.000 2.139 551 K HA 0.393 4.712 4.320 -0.001 0.000 0.243 551 K C 1.463 178.038 176.600 -0.042 0.000 0.983 551 K CA -0.327 55.924 56.287 -0.060 0.000 0.890 551 K CB -0.806 31.644 32.500 -0.083 0.000 1.090 551 K HN 0.412 nan 8.250 nan 0.000 0.445 552 T N 0.922 115.459 114.554 -0.029 0.000 2.685 552 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 552 T C 2.384 177.069 174.700 -0.024 0.000 1.034 552 T CA 2.800 64.887 62.100 -0.021 0.000 1.149 552 T CB -0.092 68.767 68.868 -0.015 0.000 0.860 552 T HN 0.827 nan 8.240 nan 0.000 0.449 553 K N 0.307 120.689 120.400 -0.030 0.000 2.313 553 K HA 0.561 4.880 4.320 -0.001 0.000 0.197 553 K C 1.409 177.986 176.600 -0.038 0.000 1.061 553 K CA 0.865 57.135 56.287 -0.028 0.000 0.980 553 K CB -0.205 32.279 32.500 -0.026 0.000 0.888 553 K HN 0.519 nan 8.250 nan 0.000 0.502 554 G N -1.164 107.603 108.800 -0.056 0.000 3.198 554 G HA2 0.499 4.458 3.960 -0.001 0.000 0.166 554 G HA3 0.499 4.458 3.960 -0.001 0.000 0.166 554 G C -0.880 173.948 174.900 -0.120 0.000 1.134 554 G CA 0.471 45.526 45.100 -0.074 0.000 0.941 554 G HN 0.314 nan 8.290 nan 0.000 0.639 555 S N -1.483 114.103 115.700 -0.191 0.000 2.569 555 S HA 0.658 5.127 4.470 -0.001 0.000 0.280 555 S C -1.408 172.890 174.600 -0.504 0.000 1.111 555 S CA -0.391 57.595 58.200 -0.357 0.000 0.887 555 S CB 2.091 64.994 63.200 -0.495 0.000 1.095 555 S HN 0.857 nan 8.310 nan 0.000 0.476 556 V N 3.024 122.599 119.914 -0.565 0.000 2.513 556 V HA 0.679 4.798 4.120 -0.001 0.000 0.299 556 V C -1.842 173.762 176.094 -0.818 0.000 1.035 556 V CA -0.622 61.324 62.300 -0.590 0.000 0.889 556 V CB 0.889 32.425 31.823 -0.478 0.000 0.988 556 V HN 0.760 nan 8.190 nan 0.000 0.440 557 F N 6.804 126.517 119.950 -0.395 0.000 2.411 557 F HA 0.611 5.137 4.527 -0.002 0.000 0.352 557 F C -0.614 174.960 175.800 -0.375 0.000 1.123 557 F CA -0.462 57.365 58.000 -0.289 0.000 1.044 557 F CB 1.306 40.208 39.000 -0.164 0.000 1.135 557 F HN 0.397 nan 8.300 nan 0.000 0.461 558 Y N 1.304 121.665 120.300 0.102 0.000 2.364 558 Y HA 0.698 5.247 4.550 -0.002 0.000 0.340 558 Y C 0.491 176.417 175.900 0.042 0.000 0.975 558 Y CA -1.334 56.793 58.100 0.046 0.000 1.089 558 Y CB 1.976 40.432 38.460 -0.007 0.000 1.192 558 Y HN 0.669 nan 8.280 nan 0.000 0.454 559 G N 0.373 109.291 108.800 0.197 0.000 2.630 559 G HA2 0.599 4.558 3.960 -0.001 0.000 0.296 559 G HA3 0.599 4.558 3.960 -0.001 0.000 0.296 559 G C -1.394 173.556 174.900 0.083 0.000 1.285 559 G CA -0.955 44.213 45.100 0.113 0.000 0.958 559 G HN 0.520 nan 8.290 nan 0.000 0.479 560 S N -0.876 114.858 115.700 0.057 0.000 2.562 560 S HA 0.671 5.140 4.470 -0.001 0.000 0.274 560 S C -0.247 174.375 174.600 0.038 0.000 1.160 560 S CA -0.214 58.010 58.200 0.040 0.000 0.933 560 S CB 1.235 64.450 63.200 0.024 0.000 1.100 560 S HN 1.287 nan 8.310 nan 0.000 0.468 561 T N 1.082 115.656 114.554 0.033 0.000 2.943 561 T HA 0.549 4.898 4.350 -0.001 0.000 0.284 561 T C -0.636 174.080 174.700 0.026 0.000 1.015 561 T CA -0.761 61.360 62.100 0.034 0.000 1.042 561 T CB 1.229 70.116 68.868 0.031 0.000 1.055 561 T HN 0.499 nan 8.240 nan 0.000 0.500 562 D N 2.047 122.462 120.400 0.025 0.000 2.277 562 D HA 0.236 4.875 4.640 -0.001 0.000 0.249 562 D C -1.181 175.129 176.300 0.017 0.000 1.134 562 D CA -2.103 51.907 54.000 0.016 0.000 0.863 562 D CB 1.669 42.476 40.800 0.012 0.000 1.143 562 D HN 0.325 nan 8.370 nan 0.000 0.458 563 P HA 0.012 nan 4.420 nan 0.000 0.242 563 P C 0.812 178.124 177.300 0.021 0.000 1.197 563 P CA 0.325 63.436 63.100 0.018 0.000 0.765 563 P CB 0.495 32.205 31.700 0.017 0.000 0.936 564 R N -0.427 120.083 120.500 0.017 0.000 2.161 564 R HA 0.170 4.509 4.340 -0.001 0.000 0.213 564 R C 1.239 177.549 176.300 0.017 0.000 1.055 564 R CA 0.707 56.817 56.100 0.017 0.000 0.996 564 R CB 0.146 30.451 30.300 0.008 0.000 0.901 564 R HN 0.168 nan 8.270 nan 0.000 0.456 565 K N 0.000 120.410 120.400 0.017 0.000 2.780 565 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 565 K CA 0.000 56.298 56.287 0.018 0.000 0.838 565 K CB 0.000 32.509 32.500 0.015 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543