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 2qvk_1_A DATA FIRST_RESID 501 DATA SEQUENCE HAGIFTFEEP VTHVSESIGI MEVKVLRTSG ARGNVIVPYK TIEGTARGGG DATA SEQUENCE EDFEDTCGEL EFQNDEIVKT ISVKVIDDEE YEKNKTFFLE IGEPRLVEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGRPILGEHT KLEVIIEESY DATA SEQUENCE EFKS 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 501 H HA 0.000 nan 4.556 nan 0.000 0.296 501 H C 0.000 175.316 175.328 -0.020 0.000 0.993 501 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 501 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 502 A N 0.976 123.830 122.820 0.057 0.000 2.072 502 A HA 0.564 4.884 4.320 -0.001 0.000 0.216 502 A C 1.425 179.038 177.584 0.048 0.000 1.156 502 A CA 1.001 53.081 52.037 0.072 0.000 0.701 502 A CB 0.118 19.165 19.000 0.078 0.000 0.816 502 A HN 0.678 nan 8.150 nan 0.000 0.458 503 G N -1.474 107.293 108.800 -0.055 0.000 2.525 503 G HA2 0.155 4.115 3.960 -0.001 0.000 0.685 503 G HA3 0.155 4.115 3.960 -0.001 0.000 0.685 503 G C -0.945 173.763 174.900 -0.320 0.000 1.285 503 G CA -0.544 44.366 45.100 -0.318 0.000 0.849 503 G HN 0.470 nan 8.290 nan 0.000 0.653 504 I N 0.895 121.174 120.570 -0.485 0.000 2.410 504 I HA 0.484 4.654 4.170 -0.001 0.000 0.286 504 I C -0.523 175.313 176.117 -0.467 0.000 1.009 504 I CA -0.594 60.531 61.300 -0.292 0.000 1.111 504 I CB 1.316 39.209 38.000 -0.179 0.000 1.262 504 I HN 0.318 nan 8.210 nan 0.000 0.443 505 F N 3.769 123.611 119.950 -0.181 0.000 2.443 505 F HA 0.636 5.163 4.527 0.000 0.000 0.335 505 F C 0.551 176.240 175.800 -0.184 0.000 1.104 505 F CA -0.461 57.406 58.000 -0.222 0.000 1.013 505 F CB 2.082 40.911 39.000 -0.286 0.000 1.136 505 F HN 0.274 nan 8.300 nan 0.000 0.470 506 T N 2.895 117.436 114.554 -0.021 0.000 2.885 506 T HA 0.504 4.853 4.350 -0.001 0.000 0.322 506 T C -0.852 173.854 174.700 0.010 0.000 1.387 506 T CA -0.630 61.446 62.100 -0.040 0.000 1.041 506 T CB 0.501 69.362 68.868 -0.012 0.000 1.287 506 T HN 0.182 nan 8.240 nan 0.000 0.491 507 F N 1.906 121.953 119.950 0.162 0.000 2.435 507 F HA 0.343 4.870 4.527 -0.001 0.000 0.316 507 F C 2.007 177.900 175.800 0.155 0.000 1.220 507 F CA -0.482 57.599 58.000 0.134 0.000 1.241 507 F CB 0.436 39.495 39.000 0.099 0.000 1.234 507 F HN 0.733 nan 8.300 nan 0.000 0.569 508 E N 0.408 120.788 120.200 0.300 0.000 2.106 508 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 508 E C -0.299 176.327 176.600 0.043 0.000 0.984 508 E CA 1.364 57.861 56.400 0.162 0.000 0.806 508 E CB 0.035 29.785 29.700 0.084 0.000 0.750 508 E HN 0.667 nan 8.360 nan 0.000 0.458 509 E N -2.815 117.321 120.200 -0.107 0.000 2.416 509 E HA 0.200 4.550 4.350 -0.001 0.000 0.280 509 E C -2.399 173.987 176.600 -0.356 0.000 1.055 509 E CA -1.416 54.726 56.400 -0.431 0.000 0.825 509 E CB 1.503 31.066 29.700 -0.229 0.000 1.312 509 E HN -0.178 nan 8.360 nan 0.000 0.452 510 P HA 0.122 nan 4.420 nan 0.000 0.239 510 P C 0.070 177.280 177.300 -0.150 0.000 1.188 510 P CA 0.250 63.261 63.100 -0.149 0.000 0.794 510 P CB 0.609 32.276 31.700 -0.055 0.000 0.937 511 V N 0.054 119.861 119.914 -0.178 0.000 2.686 511 V HA 0.485 4.604 4.120 -0.001 0.000 0.306 511 V C -0.222 175.746 176.094 -0.211 0.000 1.065 511 V CA -0.431 61.744 62.300 -0.208 0.000 0.894 511 V CB 2.172 33.903 31.823 -0.154 0.000 1.004 511 V HN 0.151 nan 8.190 nan 0.000 0.424 512 T N 0.548 114.922 114.554 -0.301 0.000 2.903 512 T HA 0.724 5.074 4.350 -0.001 0.000 0.299 512 T C -1.138 173.366 174.700 -0.326 0.000 1.093 512 T CA -0.737 61.234 62.100 -0.215 0.000 1.002 512 T CB 1.797 70.548 68.868 -0.196 0.000 1.127 512 T HN 0.633 nan 8.240 nan 0.000 0.488 513 H N 0.194 119.179 119.070 -0.141 0.000 2.459 513 H HA 0.690 5.245 4.556 -0.001 0.000 0.332 513 H C 0.111 175.378 175.328 -0.101 0.000 1.094 513 H CA -0.408 55.569 56.048 -0.119 0.000 1.224 513 H CB 1.741 31.453 29.762 -0.083 0.000 1.449 513 H HN 0.786 nan 8.280 nan 0.000 0.484 514 V N 0.277 120.189 119.914 -0.004 0.000 2.876 514 V HA 0.569 4.689 4.120 -0.001 0.000 0.312 514 V C 0.229 176.329 176.094 0.010 0.000 1.085 514 V CA -1.042 61.255 62.300 -0.005 0.000 0.945 514 V CB 2.008 33.815 31.823 -0.027 0.000 1.017 514 V HN 0.729 nan 8.190 nan 0.000 0.428 515 S N 1.300 117.005 115.700 0.009 0.000 2.576 515 S HA 0.139 4.608 4.470 -0.001 0.000 0.276 515 S C 1.267 175.870 174.600 0.004 0.000 1.339 515 S CA 0.502 58.703 58.200 0.002 0.000 1.039 515 S CB 0.760 63.958 63.200 -0.002 0.000 0.902 515 S HN 1.160 nan 8.310 nan 0.000 0.516 516 E N 2.393 122.589 120.200 -0.007 0.000 2.267 516 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 516 E C 1.171 177.771 176.600 0.000 0.000 0.998 516 E CA 1.492 57.890 56.400 -0.002 0.000 0.830 516 E CB -0.296 29.389 29.700 -0.024 0.000 0.751 516 E HN 0.592 nan 8.360 nan 0.000 0.491 517 S N -0.060 115.636 115.700 -0.006 0.000 2.597 517 S HA 0.146 4.616 4.470 -0.001 0.000 0.224 517 S C 1.631 176.233 174.600 0.005 0.000 0.955 517 S CA -0.376 57.823 58.200 -0.003 0.000 0.933 517 S CB -0.200 62.995 63.200 -0.008 0.000 0.788 517 S HN 0.363 nan 8.310 nan 0.000 0.488 518 I N 1.575 122.151 120.570 0.011 0.000 2.454 518 I HA -0.024 4.146 4.170 -0.001 0.000 0.254 518 I C 1.904 178.030 176.117 0.015 0.000 1.156 518 I CA 1.478 62.785 61.300 0.013 0.000 1.433 518 I CB -0.573 37.437 38.000 0.016 0.000 1.082 518 I HN 0.584 nan 8.210 nan 0.000 0.432 519 G N 0.832 109.643 108.800 0.019 0.000 5.426 519 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.297 519 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.297 519 G C 0.309 175.224 174.900 0.026 0.000 1.422 519 G CA 0.273 45.385 45.100 0.019 0.000 0.938 519 G HN 0.206 nan 8.290 nan 0.000 0.754 520 I N 1.479 122.064 120.570 0.024 0.000 2.418 520 I HA 0.562 4.732 4.170 -0.001 0.000 0.287 520 I C 0.301 176.434 176.117 0.027 0.000 1.008 520 I CA -0.555 60.762 61.300 0.029 0.000 1.104 520 I CB 1.372 39.385 38.000 0.022 0.000 1.264 520 I HN 0.587 nan 8.210 nan 0.000 0.438 521 M N 6.328 125.951 119.600 0.038 0.000 2.157 521 M HA 0.360 4.840 4.480 -0.001 0.000 0.354 521 M C -0.631 175.677 176.300 0.012 0.000 1.170 521 M CA -0.171 55.143 55.300 0.023 0.000 1.060 521 M CB 0.989 33.611 32.600 0.037 0.000 1.615 521 M HN 0.479 nan 8.290 nan 0.000 0.460 522 E N 4.217 124.415 120.200 -0.003 0.000 2.073 522 E HA 0.357 4.707 4.350 -0.001 0.000 0.269 522 E C -1.282 175.309 176.600 -0.016 0.000 0.917 522 E CA -0.583 55.813 56.400 -0.007 0.000 0.757 522 E CB 1.917 31.614 29.700 -0.004 0.000 1.111 522 E HN 0.480 nan 8.360 nan 0.000 0.410 523 V N 4.729 124.631 119.914 -0.020 0.000 2.407 523 V HA 0.186 4.306 4.120 -0.001 0.000 0.278 523 V C 0.177 176.303 176.094 0.052 0.000 1.037 523 V CA -0.765 61.526 62.300 -0.014 0.000 0.900 523 V CB 1.130 32.920 31.823 -0.055 0.000 0.983 523 V HN 0.477 nan 8.190 nan 0.000 0.459 524 K N 3.633 124.090 120.400 0.096 0.000 2.143 524 K HA 0.617 4.937 4.320 -0.001 0.000 0.272 524 K C -0.753 176.000 176.600 0.255 0.000 1.001 524 K CA -0.472 55.896 56.287 0.136 0.000 0.915 524 K CB 2.122 34.687 32.500 0.107 0.000 1.047 524 K HN 0.397 nan 8.250 nan 0.000 0.458 525 V N 4.093 124.149 119.914 0.236 0.000 2.487 525 V HA 0.328 4.448 4.120 -0.001 0.000 0.298 525 V C -0.538 175.765 176.094 0.348 0.000 1.028 525 V CA -1.001 61.466 62.300 0.277 0.000 0.860 525 V CB 1.427 33.425 31.823 0.293 0.000 0.991 525 V HN 0.477 nan 8.190 nan 0.000 0.427 526 L N 4.562 125.913 121.223 0.212 0.000 2.331 526 L HA 0.642 4.981 4.340 -0.001 0.000 0.275 526 L C 0.123 176.943 176.870 -0.082 0.000 1.022 526 L CA -0.328 54.589 54.840 0.127 0.000 0.812 526 L CB 1.362 43.459 42.059 0.064 0.000 1.257 526 L HN 0.571 nan 8.230 nan 0.000 0.435 527 R N 0.873 121.243 120.500 -0.217 0.000 2.343 527 R HA 0.680 5.020 4.340 -0.001 0.000 0.320 527 R C -0.882 175.178 176.300 -0.399 0.000 0.956 527 R CA -0.256 55.422 56.100 -0.702 0.000 0.836 527 R CB 1.088 30.959 30.300 -0.714 0.000 1.151 527 R HN 0.868 nan 8.270 nan 0.000 0.450 528 T N 0.013 114.316 114.554 -0.419 0.000 2.924 528 T HA 0.300 4.649 4.350 -0.001 0.000 0.291 528 T C 0.177 174.749 174.700 -0.213 0.000 1.045 528 T CA -0.551 61.410 62.100 -0.232 0.000 1.015 528 T CB 1.705 70.474 68.868 -0.164 0.000 1.103 528 T HN 0.536 nan 8.240 nan 0.000 0.496 529 S N -0.131 115.496 115.700 -0.123 0.000 3.521 529 S HA 0.086 4.556 4.470 -0.001 0.000 0.328 529 S C 0.551 175.121 174.600 -0.050 0.000 1.165 529 S CA 1.013 59.168 58.200 -0.075 0.000 0.941 529 S CB -1.747 61.409 63.200 -0.073 0.000 0.951 529 S HN 2.075 nan 8.310 nan 0.000 0.539 530 G N -1.254 107.505 108.800 -0.069 0.000 2.277 530 G HA2 0.584 4.544 3.960 -0.001 0.000 0.272 530 G HA3 0.584 4.544 3.960 -0.001 0.000 0.272 530 G C -0.524 174.344 174.900 -0.054 0.000 1.692 530 G CA -0.166 44.928 45.100 -0.010 0.000 0.926 530 G HN 1.237 nan 8.290 nan 0.000 0.720 531 A N 1.834 124.648 122.820 -0.009 0.000 2.643 531 A HA 0.624 4.943 4.320 -0.001 0.000 0.295 531 A C 0.689 178.305 177.584 0.052 0.000 1.065 531 A CA -0.107 51.937 52.037 0.012 0.000 0.986 531 A CB 0.146 19.157 19.000 0.019 0.000 1.212 531 A HN 0.757 nan 8.150 nan 0.000 0.516 532 R N 0.876 121.413 120.500 0.062 0.000 2.267 532 R HA 0.479 4.819 4.340 -0.001 0.000 0.319 532 R C 0.609 176.960 176.300 0.084 0.000 1.067 532 R CA 1.244 57.386 56.100 0.069 0.000 0.936 532 R CB 0.215 30.565 30.300 0.083 0.000 1.006 532 R HN 1.075 nan 8.270 nan 0.000 0.452 533 G N 2.730 111.577 108.800 0.079 0.000 2.712 533 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.683 533 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.683 533 G C -1.313 173.649 174.900 0.103 0.000 1.320 533 G CA -0.850 44.297 45.100 0.079 0.000 0.847 533 G HN 0.661 nan 8.290 nan 0.000 0.553 534 N N -0.851 117.903 118.700 0.089 0.000 2.434 534 N HA 0.613 5.353 4.740 -0.001 0.000 0.272 534 N C -0.192 175.372 175.510 0.091 0.000 1.040 534 N CA -0.162 52.948 53.050 0.101 0.000 0.956 534 N CB 1.785 40.315 38.487 0.071 0.000 1.108 534 N HN 0.651 nan 8.380 nan 0.000 0.481 535 V N 2.835 122.821 119.914 0.119 0.000 2.841 535 V HA 0.527 4.647 4.120 -0.001 0.000 0.310 535 V C -0.356 175.758 176.094 0.033 0.000 1.090 535 V CA -0.974 61.350 62.300 0.041 0.000 0.930 535 V CB 1.663 33.489 31.823 0.007 0.000 1.014 535 V HN 0.538 nan 8.190 nan 0.000 0.425 536 I N 2.249 122.794 120.570 -0.041 0.000 2.525 536 I HA 0.844 5.014 4.170 -0.001 0.000 0.301 536 I C -0.617 175.413 176.117 -0.145 0.000 0.992 536 I CA -0.569 60.718 61.300 -0.022 0.000 1.162 536 I CB 1.974 39.975 38.000 0.002 0.000 1.332 536 I HN 0.239 nan 8.210 nan 0.000 0.458 537 V N 6.048 125.917 119.914 -0.075 0.000 2.376 537 V HA 0.487 4.606 4.120 -0.001 0.000 0.287 537 V C -2.209 173.918 176.094 0.055 0.000 1.015 537 V CA -1.478 60.749 62.300 -0.122 0.000 0.834 537 V CB 1.266 32.980 31.823 -0.181 0.000 1.001 537 V HN 0.708 nan 8.190 nan 0.000 0.428 538 P HA 0.315 nan 4.420 nan 0.000 0.271 538 P C -1.383 175.989 177.300 0.120 0.000 1.218 538 P CA 0.062 63.168 63.100 0.010 0.000 0.780 538 P CB 0.496 32.174 31.700 -0.036 0.000 0.901 539 Y N -0.677 119.652 120.300 0.049 0.000 2.597 539 Y HA 0.794 5.344 4.550 -0.000 0.000 0.340 539 Y C -0.827 175.139 175.900 0.110 0.000 1.097 539 Y CA -1.324 56.835 58.100 0.098 0.000 1.037 539 Y CB 1.943 40.488 38.460 0.141 0.000 1.305 539 Y HN 0.498 nan 8.280 nan 0.000 0.463 540 K N -0.404 120.171 120.400 0.291 0.000 2.568 540 K HA 0.596 4.916 4.320 -0.001 0.000 0.273 540 K C -1.445 175.335 176.600 0.301 0.000 0.951 540 K CA -0.754 55.664 56.287 0.219 0.000 0.854 540 K CB 2.003 34.567 32.500 0.107 0.000 1.424 540 K HN 0.885 nan 8.250 nan 0.000 0.427 541 T N -0.303 114.427 114.554 0.293 0.000 2.913 541 T HA 0.634 4.984 4.350 -0.001 0.000 0.287 541 T C -0.015 174.866 174.700 0.301 0.000 1.008 541 T CA -0.591 61.695 62.100 0.311 0.000 1.067 541 T CB 0.219 69.308 68.868 0.368 0.000 0.996 541 T HN 0.436 nan 8.240 nan 0.000 0.513 542 I N 0.784 121.558 120.570 0.341 0.000 2.607 542 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 542 I C 0.045 176.437 176.117 0.458 0.000 1.129 542 I CA -0.751 60.752 61.300 0.337 0.000 1.042 542 I CB 2.147 40.294 38.000 0.244 0.000 1.242 542 I HN 0.701 nan 8.210 nan 0.000 0.421 543 E N 2.713 123.177 120.200 0.440 0.000 2.415 543 E HA 0.382 4.732 4.350 -0.001 0.000 0.262 543 E C 0.365 177.230 176.600 0.442 0.000 1.038 543 E CA 0.184 56.865 56.400 0.468 0.000 0.921 543 E CB 0.939 30.825 29.700 0.310 0.000 0.950 543 E HN 0.835 nan 8.360 nan 0.000 0.438 544 G N 0.399 109.437 108.800 0.398 0.000 3.345 544 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.202 544 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.202 544 G C 0.991 176.021 174.900 0.217 0.000 1.740 544 G CA 0.392 45.718 45.100 0.376 0.000 0.806 544 G HN 0.570 nan 8.290 nan 0.000 0.718 545 T N -0.823 113.814 114.554 0.139 0.000 3.014 545 T HA 0.403 4.752 4.350 -0.001 0.000 0.263 545 T C 1.320 176.076 174.700 0.095 0.000 1.078 545 T CA 0.939 63.093 62.100 0.090 0.000 1.135 545 T CB -0.262 68.631 68.868 0.041 0.000 0.895 545 T HN 0.676 nan 8.240 nan 0.000 0.480 546 A N 1.882 124.784 122.820 0.136 0.000 2.407 546 A HA 0.563 4.883 4.320 -0.001 0.000 0.248 546 A C 0.331 178.055 177.584 0.233 0.000 1.082 546 A CA -0.687 51.457 52.037 0.179 0.000 0.785 546 A CB 0.247 19.405 19.000 0.265 0.000 1.020 546 A HN 0.518 nan 8.150 nan 0.000 0.489 547 R N 1.235 121.798 120.500 0.105 0.000 2.532 547 R HA 0.502 4.842 4.340 -0.001 0.000 0.295 547 R C 0.756 176.809 176.300 -0.412 0.000 0.968 547 R CA -0.097 55.977 56.100 -0.042 0.000 0.916 547 R CB 1.738 31.999 30.300 -0.064 0.000 1.124 547 R HN 0.834 nan 8.270 nan 0.000 0.463 548 G N -0.196 108.196 108.800 -0.679 0.000 2.546 548 G HA2 0.345 4.305 3.960 -0.001 0.000 0.239 548 G HA3 0.345 4.305 3.960 -0.001 0.000 0.239 548 G C 0.503 175.052 174.900 -0.584 0.000 1.476 548 G CA -0.177 44.197 45.100 -1.211 0.000 1.064 548 G HN 0.754 nan 8.290 nan 0.000 0.561 549 G N -1.904 106.630 108.800 -0.444 0.000 2.258 549 G HA2 0.234 4.194 3.960 -0.001 0.000 0.274 549 G HA3 0.234 4.194 3.960 -0.001 0.000 0.274 549 G C 1.433 176.202 174.900 -0.218 0.000 1.021 549 G CA 1.254 46.204 45.100 -0.250 0.000 0.798 549 G HN 2.449 nan 8.290 nan 0.000 0.507 550 G N -1.209 107.427 108.800 -0.274 0.000 2.143 550 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.249 550 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.249 550 G C 0.753 175.558 174.900 -0.158 0.000 0.981 550 G CA 1.392 46.382 45.100 -0.184 0.000 0.665 550 G HN 1.078 nan 8.290 nan 0.000 0.528 551 E N -0.398 119.682 120.200 -0.200 0.000 2.011 551 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 551 E C 1.726 178.265 176.600 -0.102 0.000 0.980 551 E CA 1.145 57.466 56.400 -0.132 0.000 0.814 551 E CB 0.088 29.711 29.700 -0.127 0.000 0.775 551 E HN 0.365 nan 8.360 nan 0.000 0.454 552 D N -1.189 119.138 120.400 -0.121 0.000 2.380 552 D HA 0.122 4.761 4.640 -0.001 0.000 0.212 552 D C 0.071 176.379 176.300 0.013 0.000 1.021 552 D CA 0.317 54.306 54.000 -0.018 0.000 0.884 552 D CB 0.778 41.623 40.800 0.075 0.000 1.001 552 D HN 0.154 nan 8.370 nan 0.000 0.506 553 F N -0.653 119.135 119.950 -0.270 0.000 2.741 553 F HA 0.499 5.025 4.527 -0.000 0.000 0.313 553 F C -1.163 174.498 175.800 -0.231 0.000 1.153 553 F CA -1.190 56.613 58.000 -0.329 0.000 0.931 553 F CB 1.266 39.820 39.000 -0.743 0.000 1.335 553 F HN -0.456 nan 8.300 nan 0.000 0.460 554 E N 1.565 121.712 120.200 -0.088 0.000 2.156 554 E HA 0.209 4.558 4.350 -0.001 0.000 0.279 554 E C -1.280 175.342 176.600 0.037 0.000 0.965 554 E CA -0.578 55.751 56.400 -0.120 0.000 0.789 554 E CB 1.526 31.207 29.700 -0.033 0.000 1.098 554 E HN 0.634 nan 8.360 nan 0.000 0.397 555 D N 1.437 121.797 120.400 -0.068 0.000 2.443 555 D HA 0.120 4.760 4.640 -0.001 0.000 0.239 555 D C 0.028 176.415 176.300 0.145 0.000 1.136 555 D CA 0.719 54.792 54.000 0.121 0.000 0.879 555 D CB 0.763 41.582 40.800 0.031 0.000 1.195 555 D HN 0.116 nan 8.370 nan 0.000 0.443 556 T N -0.183 114.498 114.554 0.211 0.000 2.889 556 T HA 0.632 4.982 4.350 -0.001 0.000 0.315 556 T C -1.507 173.311 174.700 0.198 0.000 1.291 556 T CA -0.611 61.607 62.100 0.196 0.000 1.028 556 T CB 0.519 69.532 68.868 0.241 0.000 1.235 556 T HN 0.781 nan 8.240 nan 0.000 0.491 557 C N 0.930 120.268 119.300 0.064 0.000 3.312 557 C HA 1.065 5.525 4.460 -0.001 0.000 0.332 557 C C 0.158 174.837 174.990 -0.520 0.000 1.340 557 C CA 0.216 59.083 59.018 -0.251 0.000 1.265 557 C CB 0.848 28.507 27.740 -0.134 0.000 1.563 557 C HN 1.554 nan 8.230 nan 0.000 0.471 558 G N 1.049 109.253 108.800 -0.993 0.000 2.344 558 G HA2 0.560 4.520 3.960 -0.001 0.000 0.282 558 G HA3 0.560 4.520 3.960 -0.001 0.000 0.282 558 G C -2.404 172.143 174.900 -0.588 0.000 1.281 558 G CA -0.595 44.111 45.100 -0.657 0.000 0.877 558 G HN 0.907 nan 8.290 nan 0.000 0.494 559 E N -0.117 120.002 120.200 -0.134 0.000 2.224 559 E HA 0.606 4.956 4.350 -0.001 0.000 0.265 559 E C -0.532 176.194 176.600 0.209 0.000 0.878 559 E CA -0.435 55.989 56.400 0.040 0.000 0.759 559 E CB 2.209 31.909 29.700 -0.001 0.000 1.164 559 E HN 0.466 nan 8.360 nan 0.000 0.414 560 L N 2.494 123.891 121.223 0.291 0.000 2.265 560 L HA 0.324 4.664 4.340 -0.001 0.000 0.288 560 L C 0.278 177.225 176.870 0.128 0.000 1.058 560 L CA -0.353 54.595 54.840 0.180 0.000 0.809 560 L CB 0.961 43.112 42.059 0.155 0.000 1.179 560 L HN 0.536 nan 8.230 nan 0.000 0.429 561 E N 3.488 123.713 120.200 0.040 0.000 2.174 561 E HA 0.322 4.672 4.350 -0.001 0.000 0.282 561 E C -1.362 175.247 176.600 0.014 0.000 0.992 561 E CA -0.564 55.882 56.400 0.076 0.000 0.803 561 E CB 0.815 30.543 29.700 0.046 0.000 1.090 561 E HN 0.299 nan 8.360 nan 0.000 0.396 562 F N 3.938 123.915 119.950 0.045 0.000 2.404 562 F HA 0.203 4.730 4.527 -0.001 0.000 0.354 562 F C 0.839 176.686 175.800 0.078 0.000 1.122 562 F CA -0.896 57.161 58.000 0.096 0.000 1.080 562 F CB 1.208 40.333 39.000 0.208 0.000 1.131 562 F HN 0.302 nan 8.300 nan 0.000 0.471 563 Q N 1.962 121.871 119.800 0.181 0.000 2.396 563 Q HA 0.027 4.366 4.340 -0.001 0.000 0.221 563 Q C 0.156 176.245 176.000 0.149 0.000 1.025 563 Q CA -0.509 55.372 55.803 0.131 0.000 0.946 563 Q CB 0.532 29.313 28.738 0.073 0.000 1.224 563 Q HN 0.618 nan 8.270 nan 0.000 0.539 564 N N 1.345 120.108 118.700 0.105 0.000 2.294 564 N HA -0.186 4.554 4.740 -0.001 0.000 0.263 564 N C -0.544 175.016 175.510 0.083 0.000 1.281 564 N CA 0.466 53.569 53.050 0.088 0.000 0.846 564 N CB 0.288 38.811 38.487 0.060 0.000 1.061 564 N HN 0.419 nan 8.380 nan 0.000 0.478 565 D N 0.652 121.101 120.400 0.081 0.000 3.046 565 D HA -0.169 4.470 4.640 -0.001 0.000 0.210 565 D C -0.798 175.554 176.300 0.087 0.000 1.124 565 D CA 1.037 55.076 54.000 0.065 0.000 0.986 565 D CB -0.969 39.855 40.800 0.040 0.000 1.118 565 D HN 0.712 nan 8.370 nan 0.000 0.416 566 E N -0.212 120.072 120.200 0.140 0.000 2.227 566 E HA 0.450 4.799 4.350 -0.001 0.000 0.282 566 E C 1.600 178.385 176.600 0.308 0.000 1.015 566 E CA -0.290 56.215 56.400 0.175 0.000 0.823 566 E CB 1.267 31.058 29.700 0.152 0.000 1.081 566 E HN 0.393 nan 8.360 nan 0.000 0.396 567 I N -1.072 119.647 120.570 0.249 0.000 4.327 567 I HA 0.269 4.438 4.170 -0.001 0.000 0.331 567 I C -0.428 175.893 176.117 0.340 0.000 1.348 567 I CA -0.261 61.191 61.300 0.254 0.000 1.152 567 I CB 1.014 39.065 38.000 0.085 0.000 1.151 567 I HN 0.073 nan 8.210 nan 0.000 0.410 568 V N 2.243 122.328 119.914 0.285 0.000 2.733 568 V HA 0.597 4.717 4.120 -0.001 0.000 0.306 568 V C -0.635 175.465 176.094 0.008 0.000 1.084 568 V CA -0.547 61.882 62.300 0.214 0.000 0.905 568 V CB 2.138 34.025 31.823 0.107 0.000 1.010 568 V HN 0.117 nan 8.190 nan 0.000 0.424 569 K N 1.568 121.942 120.400 -0.044 0.000 2.480 569 K HA 0.773 5.093 4.320 -0.001 0.000 0.258 569 K C -1.016 175.542 176.600 -0.071 0.000 0.990 569 K CA -0.722 55.430 56.287 -0.224 0.000 0.857 569 K CB 2.588 34.721 32.500 -0.612 0.000 1.384 569 K HN 0.668 nan 8.250 nan 0.000 0.446 570 T N 1.249 115.745 114.554 -0.096 0.000 2.861 570 T HA 0.561 4.911 4.350 -0.001 0.000 0.287 570 T C -0.070 174.563 174.700 -0.113 0.000 1.003 570 T CA -0.573 61.489 62.100 -0.062 0.000 0.977 570 T CB 1.035 69.878 68.868 -0.042 0.000 0.996 570 T HN 0.316 nan 8.240 nan 0.000 0.448 571 I N 2.285 122.779 120.570 -0.127 0.000 2.339 571 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 571 I C 0.216 176.292 176.117 -0.068 0.000 0.994 571 I CA -0.449 60.732 61.300 -0.198 0.000 1.191 571 I CB 1.565 39.362 38.000 -0.338 0.000 1.343 571 I HN 0.478 nan 8.210 nan 0.000 0.458 572 S N 5.399 121.085 115.700 -0.022 0.000 2.429 572 S HA 0.528 4.997 4.470 -0.001 0.000 0.302 572 S C -0.275 174.359 174.600 0.056 0.000 1.115 572 S CA -0.578 57.632 58.200 0.017 0.000 1.095 572 S CB 1.352 64.563 63.200 0.019 0.000 0.987 572 S HN 0.294 nan 8.310 nan 0.000 0.474 573 V N 4.731 124.688 119.914 0.071 0.000 2.448 573 V HA 0.356 4.476 4.120 -0.001 0.000 0.295 573 V C -0.058 176.093 176.094 0.094 0.000 1.025 573 V CA -0.978 61.389 62.300 0.111 0.000 0.859 573 V CB 1.650 33.570 31.823 0.161 0.000 0.988 573 V HN 0.711 nan 8.190 nan 0.000 0.431 574 K N 3.358 123.810 120.400 0.086 0.000 2.349 574 K HA 0.459 4.778 4.320 -0.001 0.000 0.288 574 K C -0.787 175.856 176.600 0.072 0.000 1.058 574 K CA -0.220 56.104 56.287 0.061 0.000 0.953 574 K CB 1.287 33.809 32.500 0.038 0.000 0.997 574 K HN 0.452 nan 8.250 nan 0.000 0.477 575 V N 5.478 125.431 119.914 0.066 0.000 2.398 575 V HA 0.248 4.367 4.120 -0.001 0.000 0.286 575 V C -0.024 176.092 176.094 0.036 0.000 1.026 575 V CA -0.923 61.419 62.300 0.070 0.000 0.868 575 V CB 1.224 33.105 31.823 0.096 0.000 0.982 575 V HN 0.579 nan 8.190 nan 0.000 0.443 576 I N 3.443 124.026 120.570 0.021 0.000 2.353 576 I HA 0.277 4.447 4.170 -0.001 0.000 0.293 576 I C 0.415 176.535 176.117 0.005 0.000 0.992 576 I CA -0.499 60.801 61.300 -0.000 0.000 1.268 576 I CB 1.297 39.281 38.000 -0.026 0.000 1.387 576 I HN 0.575 nan 8.210 nan 0.000 0.478 577 D N 5.332 125.732 120.400 0.001 0.000 2.498 577 D HA -0.025 4.615 4.640 -0.001 0.000 0.229 577 D C -0.198 176.099 176.300 -0.004 0.000 1.188 577 D CA -0.079 53.919 54.000 -0.002 0.000 1.028 577 D CB -0.021 40.775 40.800 -0.006 0.000 1.087 577 D HN 0.348 nan 8.370 nan 0.000 0.510 578 D N 1.732 122.131 120.400 -0.001 0.000 2.390 578 D HA -0.062 4.578 4.640 -0.001 0.000 0.249 578 D C 1.482 177.788 176.300 0.010 0.000 1.144 578 D CA -0.102 53.898 54.000 0.000 0.000 0.880 578 D CB 0.853 41.654 40.800 0.001 0.000 1.182 578 D HN 0.503 nan 8.370 nan 0.000 0.451 579 E N 2.729 122.936 120.200 0.012 0.000 2.204 579 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 579 E C -0.211 176.421 176.600 0.052 0.000 0.989 579 E CA 0.684 57.098 56.400 0.022 0.000 0.824 579 E CB 0.004 29.712 29.700 0.014 0.000 0.756 579 E HN 0.549 nan 8.360 nan 0.000 0.477 580 E N 0.474 120.706 120.200 0.054 0.000 2.373 580 E HA 0.112 4.462 4.350 -0.001 0.000 0.263 580 E C -1.181 175.500 176.600 0.135 0.000 1.073 580 E CA -0.411 56.044 56.400 0.091 0.000 0.894 580 E CB 0.797 30.534 29.700 0.061 0.000 1.008 580 E HN 0.211 nan 8.360 nan 0.000 0.420 581 Y N 1.040 121.364 120.300 0.039 0.000 2.409 581 Y HA 0.315 4.865 4.550 -0.001 0.000 0.339 581 Y C -0.652 175.282 175.900 0.057 0.000 1.033 581 Y CA -0.504 57.633 58.100 0.061 0.000 1.094 581 Y CB 1.275 39.794 38.460 0.098 0.000 1.210 581 Y HN 0.438 nan 8.280 nan 0.000 0.456 582 E N 4.574 124.340 120.200 -0.724 0.000 2.317 582 E HA 0.201 4.551 4.350 -0.001 0.000 0.270 582 E C -0.117 175.880 176.600 -1.006 0.000 0.885 582 E CA -0.959 55.025 56.400 -0.693 0.000 0.760 582 E CB 2.464 32.007 29.700 -0.262 0.000 1.227 582 E HN 0.736 nan 8.360 nan 0.000 0.434 583 K N 1.373 121.439 120.400 -0.557 0.000 2.032 583 K HA -0.074 4.245 4.320 -0.001 0.000 0.209 583 K C -0.062 176.457 176.600 -0.135 0.000 1.048 583 K CA 1.243 57.401 56.287 -0.215 0.000 0.927 583 K CB 0.196 32.700 32.500 0.006 0.000 0.712 583 K HN 0.313 nan 8.250 nan 0.000 0.441 584 N N 1.118 119.746 118.700 -0.120 0.000 2.540 584 N HA 0.087 4.826 4.740 -0.001 0.000 0.275 584 N C -1.766 173.692 175.510 -0.087 0.000 1.053 584 N CA -0.307 52.698 53.050 -0.075 0.000 0.876 584 N CB 1.897 40.364 38.487 -0.033 0.000 1.284 584 N HN 0.076 nan 8.380 nan 0.000 0.518 585 K N 1.598 121.941 120.400 -0.095 0.000 2.316 585 K HA 0.363 4.683 4.320 -0.001 0.000 0.267 585 K C -0.652 175.904 176.600 -0.073 0.000 1.025 585 K CA -0.303 55.943 56.287 -0.067 0.000 0.896 585 K CB 0.520 32.982 32.500 -0.062 0.000 1.124 585 K HN 0.540 nan 8.250 nan 0.000 0.451 586 T N 1.152 115.665 114.554 -0.069 0.000 2.900 586 T HA 0.694 5.043 4.350 -0.001 0.000 0.295 586 T C -0.505 174.105 174.700 -0.151 0.000 1.044 586 T CA -0.831 61.132 62.100 -0.227 0.000 0.995 586 T CB 0.821 69.487 68.868 -0.338 0.000 1.072 586 T HN 0.469 nan 8.240 nan 0.000 0.473 587 F N -0.155 119.435 119.950 -0.599 0.000 2.824 587 F HA 0.925 5.451 4.527 -0.000 0.000 0.330 587 F C -2.167 173.076 175.800 -0.928 0.000 1.175 587 F CA -1.997 55.629 58.000 -0.623 0.000 0.974 587 F CB 1.177 39.782 39.000 -0.659 0.000 1.430 587 F HN 0.557 nan 8.300 nan 0.000 0.507 588 F N 0.883 120.747 119.950 -0.143 0.000 2.588 588 F HA 0.745 5.272 4.527 -0.001 0.000 0.314 588 F C -1.129 174.608 175.800 -0.105 0.000 1.069 588 F CA -0.933 56.946 58.000 -0.202 0.000 0.931 588 F CB 2.096 41.059 39.000 -0.062 0.000 1.260 588 F HN 0.307 nan 8.300 nan 0.000 0.465 589 L N 1.390 122.622 121.223 0.014 0.000 2.333 589 L HA 0.593 4.932 4.340 -0.001 0.000 0.269 589 L C -0.801 176.236 176.870 0.277 0.000 1.010 589 L CA -0.445 54.470 54.840 0.125 0.000 0.818 589 L CB 2.095 44.143 42.059 -0.020 0.000 1.306 589 L HN 0.573 nan 8.230 nan 0.000 0.430 590 E N 2.390 122.833 120.200 0.405 0.000 2.314 590 E HA 0.579 4.929 4.350 -0.001 0.000 0.272 590 E C -1.341 175.479 176.600 0.365 0.000 0.884 590 E CA -0.753 55.895 56.400 0.414 0.000 0.753 590 E CB 3.005 32.838 29.700 0.222 0.000 1.213 590 E HN 0.493 nan 8.360 nan 0.000 0.432 591 I N -1.247 119.427 120.570 0.172 0.000 2.460 591 I HA 0.762 4.932 4.170 -0.001 0.000 0.298 591 I C 0.324 176.450 176.117 0.014 0.000 0.989 591 I CA -0.649 60.661 61.300 0.016 0.000 1.173 591 I CB 1.584 39.437 38.000 -0.244 0.000 1.338 591 I HN 0.485 nan 8.210 nan 0.000 0.456 592 G N 3.330 112.136 108.800 0.010 0.000 2.705 592 G HA2 0.363 4.323 3.960 -0.001 0.000 0.299 592 G HA3 0.363 4.323 3.960 -0.001 0.000 0.299 592 G C -0.641 174.235 174.900 -0.040 0.000 1.315 592 G CA -0.640 44.455 45.100 -0.007 0.000 1.045 592 G HN 0.651 nan 8.290 nan 0.000 0.517 593 E N 1.545 121.723 120.200 -0.037 0.000 2.417 593 E HA 0.120 4.470 4.350 -0.001 0.000 0.261 593 E C -1.857 174.694 176.600 -0.081 0.000 1.000 593 E CA -1.026 55.345 56.400 -0.049 0.000 0.919 593 E CB 1.053 30.733 29.700 -0.033 0.000 0.955 593 E HN 0.174 nan 8.360 nan 0.000 0.455 594 P HA 0.201 nan 4.420 nan 0.000 0.274 594 P C -0.513 176.716 177.300 -0.119 0.000 1.237 594 P CA -0.168 62.813 63.100 -0.199 0.000 0.793 594 P CB 0.947 32.420 31.700 -0.379 0.000 0.977 595 R N 0.900 121.331 120.500 -0.115 0.000 2.628 595 R HA 0.496 4.836 4.340 -0.001 0.000 0.288 595 R C -0.299 175.975 176.300 -0.045 0.000 0.980 595 R CA -1.083 54.980 56.100 -0.060 0.000 0.891 595 R CB 1.516 31.790 30.300 -0.044 0.000 1.188 595 R HN 0.402 nan 8.270 nan 0.000 0.450 596 L N 2.207 123.419 121.223 -0.018 0.000 2.485 596 L HA 0.125 4.464 4.340 -0.001 0.000 0.275 596 L C 0.096 176.968 176.870 0.004 0.000 1.207 596 L CA -0.313 54.529 54.840 0.003 0.000 0.855 596 L CB 0.616 42.681 42.059 0.011 0.000 1.114 596 L HN 0.288 nan 8.230 nan 0.000 0.485 597 V N 3.153 123.077 119.914 0.017 0.000 2.488 597 V HA 0.062 4.182 4.120 -0.001 0.000 0.277 597 V C 0.565 176.669 176.094 0.016 0.000 1.046 597 V CA -0.269 62.041 62.300 0.017 0.000 0.986 597 V CB 1.124 32.964 31.823 0.027 0.000 0.989 597 V HN 0.763 nan 8.190 nan 0.000 0.475 633 R N 0.564 121.056 120.500 -0.015 0.000 2.599 633 R HA 0.906 5.246 4.340 -0.001 0.000 0.295 633 R C -2.669 173.643 176.300 0.021 0.000 0.963 633 R CA -1.394 54.708 56.100 0.003 0.000 0.883 633 R CB 1.021 31.317 30.300 -0.007 0.000 1.171 633 R HN 0.735 nan 8.270 nan 0.000 0.450 634 P HA 0.507 nan 4.420 nan 0.000 0.275 634 P C -0.492 176.859 177.300 0.086 0.000 1.228 634 P CA -0.174 63.001 63.100 0.125 0.000 0.786 634 P CB 0.864 32.656 31.700 0.153 0.000 0.927 635 I N -1.532 119.117 120.570 0.132 0.000 3.191 635 I HA 0.501 4.671 4.170 -0.001 0.000 0.313 635 I C -0.963 175.221 176.117 0.112 0.000 1.193 635 I CA -1.763 59.580 61.300 0.071 0.000 0.968 635 I CB 1.722 39.733 38.000 0.018 0.000 1.262 635 I HN 0.056 nan 8.210 nan 0.000 0.456 636 L N 2.113 123.361 121.223 0.042 0.000 2.375 636 L HA 0.627 4.966 4.340 -0.001 0.000 0.271 636 L C 0.851 177.713 176.870 -0.013 0.000 1.107 636 L CA -0.097 54.758 54.840 0.025 0.000 0.806 636 L CB 1.175 43.230 42.059 -0.006 0.000 1.146 636 L HN 0.930 nan 8.230 nan 0.000 0.447 637 G N 0.309 109.086 108.800 -0.037 0.000 2.849 637 G HA2 0.138 4.098 3.960 -0.001 0.000 0.174 637 G HA3 0.138 4.098 3.960 -0.001 0.000 0.174 637 G C 0.509 175.346 174.900 -0.106 0.000 1.370 637 G CA -0.174 44.877 45.100 -0.082 0.000 1.040 637 G HN 0.711 nan 8.290 nan 0.000 0.582 638 E N -0.712 119.368 120.200 -0.201 0.000 2.047 638 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 638 E C 0.026 176.469 176.600 -0.261 0.000 0.987 638 E CA 0.576 56.783 56.400 -0.321 0.000 0.799 638 E CB 0.011 29.341 29.700 -0.616 0.000 0.752 638 E HN 0.373 nan 8.360 nan 0.000 0.449 639 H N 0.009 119.119 119.070 0.065 0.000 2.690 639 H HA 0.134 4.690 4.556 -0.001 0.000 0.280 639 H C 0.364 175.795 175.328 0.172 0.000 1.138 639 H CA 0.296 56.430 56.048 0.143 0.000 1.241 639 H CB 1.200 31.077 29.762 0.191 0.000 1.394 639 H HN 0.165 nan 8.280 nan 0.000 0.489 640 T N -0.604 114.098 114.554 0.246 0.000 3.001 640 T HA 0.212 4.562 4.350 -0.001 0.000 0.251 640 T C 0.588 175.503 174.700 0.359 0.000 1.040 640 T CA -0.113 62.079 62.100 0.154 0.000 0.985 640 T CB 0.787 69.692 68.868 0.063 0.000 1.011 640 T HN 0.219 nan 8.240 nan 0.000 0.509 641 K N 0.945 121.583 120.400 0.397 0.000 2.378 641 K HA 0.658 4.977 4.320 -0.001 0.000 0.252 641 K C -1.965 174.772 176.600 0.228 0.000 0.931 641 K CA -0.964 55.523 56.287 0.334 0.000 0.794 641 K CB 2.578 35.182 32.500 0.173 0.000 1.181 641 K HN 0.067 nan 8.250 nan 0.000 0.425 642 L N 2.226 123.452 121.223 0.005 0.000 2.343 642 L HA 0.329 4.669 4.340 -0.001 0.000 0.278 642 L C -0.758 175.987 176.870 -0.209 0.000 0.996 642 L CA -0.256 54.413 54.840 -0.284 0.000 0.831 642 L CB 1.631 43.161 42.059 -0.881 0.000 1.232 642 L HN 0.659 nan 8.230 nan 0.000 0.413 643 E N 3.935 124.008 120.200 -0.211 0.000 2.229 643 E HA 0.478 4.828 4.350 -0.001 0.000 0.283 643 E C -1.450 174.769 176.600 -0.635 0.000 1.030 643 E CA -0.624 55.485 56.400 -0.485 0.000 0.836 643 E CB 1.201 30.712 29.700 -0.315 0.000 1.068 643 E HN 0.556 nan 8.360 nan 0.000 0.401 644 V N 6.871 126.238 119.914 -0.911 0.000 2.370 644 V HA 0.299 4.419 4.120 -0.001 0.000 0.279 644 V C 0.105 175.764 176.094 -0.726 0.000 1.029 644 V CA -0.559 61.210 62.300 -0.884 0.000 0.870 644 V CB 1.038 32.041 31.823 -1.366 0.000 0.984 644 V HN 0.670 nan 8.190 nan 0.000 0.451 645 I N 5.987 126.226 120.570 -0.553 0.000 2.312 645 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 645 I C -0.157 175.828 176.117 -0.220 0.000 1.008 645 I CA -0.312 60.748 61.300 -0.400 0.000 1.226 645 I CB 1.371 39.059 38.000 -0.519 0.000 1.371 645 I HN 0.445 nan 8.210 nan 0.000 0.468 646 I N 6.488 126.992 120.570 -0.111 0.000 2.337 646 I HA 0.118 4.288 4.170 -0.001 0.000 0.291 646 I C 0.329 176.438 176.117 -0.014 0.000 1.046 646 I CA -0.349 60.937 61.300 -0.023 0.000 1.324 646 I CB 0.351 38.376 38.000 0.042 0.000 1.409 646 I HN 0.466 nan 8.210 nan 0.000 0.494 647 E N 7.124 127.329 120.200 0.008 0.000 2.229 647 E HA 0.223 4.573 4.350 -0.001 0.000 0.283 647 E C -0.352 176.232 176.600 -0.027 0.000 1.030 647 E CA -0.396 56.016 56.400 0.020 0.000 0.836 647 E CB 1.237 30.965 29.700 0.047 0.000 1.068 647 E HN 0.412 nan 8.360 nan 0.000 0.401 648 E N 1.283 121.454 120.200 -0.049 0.000 2.266 648 E HA 0.283 4.633 4.350 -0.001 0.000 0.277 648 E C -0.166 176.199 176.600 -0.392 0.000 1.018 648 E CA -0.414 55.875 56.400 -0.186 0.000 0.840 648 E CB 1.472 31.102 29.700 -0.117 0.000 1.082 648 E HN 0.429 nan 8.360 nan 0.000 0.395 649 S N 1.548 116.956 115.700 -0.487 0.000 2.607 649 S HA 0.694 5.163 4.470 -0.001 0.000 0.303 649 S C -0.866 173.292 174.600 -0.737 0.000 1.086 649 S CA -0.786 57.136 58.200 -0.464 0.000 0.995 649 S CB 0.748 63.858 63.200 -0.150 0.000 1.084 649 S HN 0.382 nan 8.310 nan 0.000 0.507 650 Y N -0.139 120.201 120.300 0.067 0.000 2.499 650 Y HA 0.545 5.095 4.550 -0.001 0.000 0.347 650 Y C 0.134 175.986 175.900 -0.081 0.000 0.987 650 Y CA -1.017 57.056 58.100 -0.045 0.000 1.044 650 Y CB 1.532 39.946 38.460 -0.077 0.000 1.245 650 Y HN 0.828 nan 8.280 nan 0.000 0.461 651 E N 2.654 122.803 120.200 -0.086 0.000 2.081 651 E HA 0.436 4.785 4.350 -0.001 0.000 0.276 651 E C -1.835 174.626 176.600 -0.233 0.000 0.950 651 E CA -0.278 56.077 56.400 -0.075 0.000 0.776 651 E CB 0.453 30.120 29.700 -0.054 0.000 1.094 651 E HN 0.479 nan 8.360 nan 0.000 0.402 652 F N 3.159 123.144 119.950 0.058 0.000 2.522 652 F HA 0.428 4.954 4.527 -0.001 0.000 0.324 652 F C 0.318 176.134 175.800 0.026 0.000 1.077 652 F CA -1.059 56.964 58.000 0.039 0.000 0.944 652 F CB 1.426 40.448 39.000 0.037 0.000 1.175 652 F HN 0.160 nan 8.300 nan 0.000 0.468 653 K N 1.299 121.822 120.400 0.205 0.000 2.110 653 K HA 0.417 4.736 4.320 -0.001 0.000 0.263 653 K C 0.013 176.676 176.600 0.106 0.000 0.975 653 K CA -0.441 55.917 56.287 0.118 0.000 0.895 653 K CB 1.595 34.140 32.500 0.075 0.000 1.060 653 K HN 0.758 nan 8.250 nan 0.000 0.448 654 S N 0.000 115.742 115.700 0.070 0.000 2.498 654 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 654 S CA 0.000 58.227 58.200 0.045 0.000 1.107 654 S CB 0.000 63.219 63.200 0.032 0.000 0.593 654 S HN 0.000 nan 8.310 nan 0.000 0.517