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 3hn9_1_A DATA FIRST_RESID 431 DATA SEQUENCE SISHSASATG NVCIEEIDVD GKFIRLKNTS EQDQPMGGWE MIRKIGDTSV DATA SEQUENCE SYKYTSRYVL KAGQTVTIWA ANAGVTASPP TDLIWKNQNS WGTGEDVKVI DATA SEQUENCE LKNSQGEEVA QRSTVFKT 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 431 S HA 0.000 nan 4.470 nan 0.000 0.327 431 S C 0.000 174.558 174.600 -0.070 0.000 1.055 431 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 431 S CB 0.000 63.208 63.200 0.013 0.000 0.593 432 I N 3.566 124.066 120.570 -0.116 0.000 2.337 432 I HA 0.581 4.750 4.170 -0.001 0.000 0.291 432 I C -0.406 175.487 176.117 -0.373 0.000 1.046 432 I CA 0.482 61.585 61.300 -0.328 0.000 1.324 432 I CB 0.884 38.719 38.000 -0.274 0.000 1.409 432 I HN 0.475 nan 8.210 nan 0.000 0.494 433 S N 6.453 121.854 115.700 -0.497 0.000 2.542 433 S HA 0.654 5.124 4.470 -0.001 0.000 0.293 433 S C -1.094 173.199 174.600 -0.512 0.000 1.089 433 S CA -0.407 57.578 58.200 -0.359 0.000 0.961 433 S CB 1.081 64.172 63.200 -0.182 0.000 1.062 433 S HN 0.705 nan 8.310 nan 0.000 0.483 434 H N 0.575 119.587 119.070 -0.098 0.000 2.690 434 H HA 0.738 5.294 4.556 -0.000 0.000 0.368 434 H C -0.755 174.544 175.328 -0.048 0.000 1.150 434 H CA -0.537 55.464 56.048 -0.077 0.000 1.174 434 H CB 1.988 31.714 29.762 -0.060 0.000 1.684 434 H HN 0.510 nan 8.280 nan 0.000 0.538 435 S N 1.471 117.226 115.700 0.091 0.000 2.536 435 S HA 0.866 5.335 4.470 -0.001 0.000 0.271 435 S C -1.663 172.964 174.600 0.045 0.000 1.134 435 S CA -0.023 58.205 58.200 0.048 0.000 0.897 435 S CB 1.031 64.241 63.200 0.016 0.000 1.094 435 S HN 0.988 nan 8.310 nan 0.000 0.473 436 A N 2.048 124.887 122.820 0.032 0.000 2.590 436 A HA 0.855 5.174 4.320 -0.001 0.000 0.294 436 A C -0.839 176.757 177.584 0.020 0.000 1.046 436 A CA -0.199 51.854 52.037 0.028 0.000 0.684 436 A CB 0.938 19.957 19.000 0.031 0.000 1.279 436 A HN 1.975 nan 8.150 nan 0.000 0.415 437 S N -0.562 115.150 115.700 0.019 0.000 2.567 437 S HA 0.963 5.433 4.470 -0.001 0.000 0.270 437 S C -0.657 173.953 174.600 0.018 0.000 1.152 437 S CA -0.145 58.064 58.200 0.015 0.000 0.835 437 S CB 1.199 64.405 63.200 0.010 0.000 1.115 437 S HN 2.572 nan 8.310 nan 0.000 0.459 438 A N 0.538 123.369 122.820 0.018 0.000 2.515 438 A HA 0.832 5.151 4.320 -0.001 0.000 0.298 438 A C 0.439 178.034 177.584 0.019 0.000 1.059 438 A CA -0.224 51.827 52.037 0.024 0.000 0.698 438 A CB 1.358 20.378 19.000 0.034 0.000 1.289 438 A HN 1.626 nan 8.150 nan 0.000 0.404 439 T N -1.536 113.029 114.554 0.019 0.000 3.001 439 T HA 0.496 4.845 4.350 -0.001 0.000 0.251 439 T C 0.887 175.603 174.700 0.027 0.000 1.040 439 T CA 0.897 63.006 62.100 0.014 0.000 0.985 439 T CB 0.184 69.052 68.868 -0.000 0.000 1.011 439 T HN 1.369 nan 8.240 nan 0.000 0.509 440 G N 0.934 109.763 108.800 0.048 0.000 3.257 440 G HA2 0.402 4.361 3.960 -0.001 0.000 0.205 440 G HA3 0.402 4.361 3.960 -0.001 0.000 0.205 440 G C 0.136 175.076 174.900 0.067 0.000 1.234 440 G CA -0.555 44.585 45.100 0.068 0.000 0.918 440 G HN 0.040 nan 8.290 nan 0.000 0.602 441 N N -0.988 117.758 118.700 0.077 0.000 2.223 441 N HA -0.045 4.695 4.740 -0.001 0.000 0.185 441 N C 0.629 176.163 175.510 0.039 0.000 1.016 441 N CA 0.610 53.686 53.050 0.044 0.000 0.863 441 N CB 0.012 38.513 38.487 0.023 0.000 0.983 441 N HN 0.129 nan 8.380 nan 0.000 0.429 442 V N 1.483 121.445 119.914 0.080 0.000 2.459 442 V HA 0.369 4.488 4.120 -0.001 0.000 0.295 442 V C 0.359 176.501 176.094 0.079 0.000 1.029 442 V CA -1.066 61.273 62.300 0.064 0.000 0.874 442 V CB 1.544 33.407 31.823 0.066 0.000 0.985 442 V HN 0.334 nan 8.190 nan 0.000 0.438 443 C N 3.952 123.282 119.300 0.051 0.000 2.771 443 C HA 0.823 5.283 4.460 -0.001 0.000 0.333 443 C C -0.359 174.660 174.990 0.047 0.000 1.267 443 C CA -1.121 57.926 59.018 0.049 0.000 1.721 443 C CB 0.982 28.742 27.740 0.033 0.000 2.222 443 C HN 0.717 nan 8.230 nan 0.000 0.485 444 I N 1.754 122.353 120.570 0.048 0.000 2.304 444 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 444 I C 1.262 177.405 176.117 0.043 0.000 1.018 444 I CA 0.370 61.700 61.300 0.050 0.000 1.260 444 I CB 0.919 38.951 38.000 0.054 0.000 1.390 444 I HN 0.884 nan 8.210 nan 0.000 0.475 445 E N 4.549 124.775 120.200 0.044 0.000 2.086 445 E HA 0.024 4.374 4.350 -0.001 0.000 0.190 445 E C 0.354 176.982 176.600 0.048 0.000 0.975 445 E CA 0.658 57.080 56.400 0.037 0.000 0.813 445 E CB 0.581 30.301 29.700 0.033 0.000 0.768 445 E HN 0.665 nan 8.360 nan 0.000 0.457 446 E N -0.172 120.078 120.200 0.082 0.000 2.363 446 E HA 0.263 4.612 4.350 -0.001 0.000 0.281 446 E C -1.570 175.084 176.600 0.090 0.000 0.953 446 E CA -0.422 56.035 56.400 0.095 0.000 0.778 446 E CB 1.348 31.142 29.700 0.156 0.000 1.220 446 E HN 0.001 nan 8.360 nan 0.000 0.431 447 I N 3.152 123.756 120.570 0.057 0.000 2.330 447 I HA 0.177 4.346 4.170 -0.001 0.000 0.289 447 I C -0.202 175.848 176.117 -0.110 0.000 1.001 447 I CA -0.832 60.495 61.300 0.044 0.000 1.193 447 I CB 1.160 39.238 38.000 0.130 0.000 1.345 447 I HN 0.514 nan 8.210 nan 0.000 0.461 448 D N 5.761 125.862 120.400 -0.498 0.000 2.472 448 D HA -0.027 4.613 4.640 -0.001 0.000 0.248 448 D C 1.358 177.487 176.300 -0.284 0.000 1.174 448 D CA -0.066 53.466 54.000 -0.780 0.000 0.883 448 D CB 1.348 41.189 40.800 -1.598 0.000 1.149 448 D HN 0.405 nan 8.370 nan 0.000 0.488 449 V N 1.730 121.580 119.914 -0.107 0.000 2.370 449 V HA -0.259 3.860 4.120 -0.001 0.000 0.252 449 V C 1.323 177.380 176.094 -0.060 0.000 1.068 449 V CA 1.910 64.222 62.300 0.021 0.000 1.061 449 V CB -0.471 31.403 31.823 0.084 0.000 0.656 449 V HN 0.438 nan 8.190 nan 0.000 0.455 450 D N 0.986 121.295 120.400 -0.152 0.000 2.349 450 D HA 0.219 4.859 4.640 -0.001 0.000 0.224 450 D C 1.777 177.858 176.300 -0.365 0.000 1.029 450 D CA 1.112 55.005 54.000 -0.178 0.000 0.879 450 D CB 0.003 40.747 40.800 -0.093 0.000 0.906 450 D HN 0.827 nan 8.370 nan 0.000 0.528 451 G N 1.327 109.774 108.800 -0.587 0.000 2.176 451 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.252 451 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.252 451 G C 0.951 174.901 174.900 -1.583 0.000 1.024 451 G CA 0.400 44.708 45.100 -1.321 0.000 0.755 451 G HN 0.384 nan 8.290 nan 0.000 0.507 452 K N -1.258 118.596 120.400 -0.910 0.000 2.373 452 K HA 0.440 4.760 4.320 -0.001 0.000 0.200 452 K C 0.319 176.922 176.600 0.004 0.000 1.054 452 K CA 0.661 56.732 56.287 -0.359 0.000 1.065 452 K CB 0.693 33.265 32.500 0.119 0.000 0.886 452 K HN 0.757 nan 8.250 nan 0.000 0.546 453 F N -1.249 118.586 119.950 -0.193 0.000 2.741 453 F HA 0.535 5.062 4.527 -0.000 0.000 0.311 453 F C -1.697 174.175 175.800 0.120 0.000 1.149 453 F CA -1.623 56.303 58.000 -0.124 0.000 0.930 453 F CB 0.876 39.299 39.000 -0.962 0.000 1.312 453 F HN -0.328 nan 8.300 nan 0.000 0.450 454 I N 2.159 122.921 120.570 0.320 0.000 2.545 454 I HA 0.553 4.722 4.170 -0.001 0.000 0.292 454 I C -0.794 175.418 176.117 0.157 0.000 1.040 454 I CA -0.804 60.628 61.300 0.220 0.000 1.068 454 I CB 2.300 40.378 38.000 0.129 0.000 1.251 454 I HN 0.755 nan 8.210 nan 0.000 0.424 455 R N 5.628 126.234 120.500 0.176 0.000 2.494 455 R HA 0.762 5.102 4.340 -0.001 0.000 0.305 455 R C -1.853 174.473 176.300 0.044 0.000 0.959 455 R CA -0.617 55.518 56.100 0.058 0.000 0.864 455 R CB 1.357 31.683 30.300 0.043 0.000 1.159 455 R HN 0.479 nan 8.270 nan 0.000 0.446 456 L N 2.858 124.092 121.223 0.018 0.000 2.333 456 L HA 0.595 4.934 4.340 -0.001 0.000 0.269 456 L C -0.560 176.319 176.870 0.014 0.000 1.010 456 L CA -0.496 54.360 54.840 0.026 0.000 0.818 456 L CB 1.800 43.877 42.059 0.030 0.000 1.306 456 L HN 0.566 nan 8.230 nan 0.000 0.430 457 K N 1.112 121.520 120.400 0.013 0.000 2.464 457 K HA 0.394 4.714 4.320 -0.001 0.000 0.253 457 K C -1.241 175.357 176.600 -0.003 0.000 0.933 457 K CA -0.731 55.558 56.287 0.004 0.000 0.801 457 K CB 1.558 34.061 32.500 0.005 0.000 1.271 457 K HN 0.548 nan 8.250 nan 0.000 0.430 458 N N 2.377 121.067 118.700 -0.017 0.000 2.415 458 N HA 0.035 4.775 4.740 -0.001 0.000 0.246 458 N C -0.006 175.494 175.510 -0.016 0.000 1.078 458 N CA 0.002 53.036 53.050 -0.027 0.000 0.942 458 N CB 1.178 39.633 38.487 -0.053 0.000 1.140 458 N HN 0.693 nan 8.380 nan 0.000 0.501 459 T N -0.769 113.781 114.554 -0.006 0.000 3.086 459 T HA 0.097 4.446 4.350 -0.001 0.000 0.250 459 T C 0.963 175.660 174.700 -0.005 0.000 1.074 459 T CA -0.330 61.768 62.100 -0.004 0.000 0.988 459 T CB -0.230 68.640 68.868 0.003 0.000 0.988 459 T HN 0.393 nan 8.240 nan 0.000 0.530 460 S N 0.536 116.230 115.700 -0.009 0.000 2.758 460 S HA 0.455 4.925 4.470 -0.001 0.000 0.292 460 S C 0.535 175.126 174.600 -0.015 0.000 1.131 460 S CA -0.830 57.365 58.200 -0.008 0.000 0.997 460 S CB 1.409 64.606 63.200 -0.005 0.000 1.111 460 S HN 0.036 nan 8.310 nan 0.000 0.552 461 E N 0.366 120.558 120.200 -0.013 0.000 2.465 461 E HA 0.152 4.501 4.350 -0.001 0.000 0.191 461 E C -0.367 176.220 176.600 -0.022 0.000 1.053 461 E CA 0.218 56.608 56.400 -0.016 0.000 0.869 461 E CB 0.005 29.698 29.700 -0.012 0.000 0.977 461 E HN 0.627 nan 8.360 nan 0.000 0.483 462 Q N 0.882 120.667 119.800 -0.025 0.000 2.316 462 Q HA 0.242 4.581 4.340 -0.001 0.000 0.264 462 Q C -0.817 175.152 176.000 -0.053 0.000 0.987 462 Q CA -0.796 54.988 55.803 -0.032 0.000 0.852 462 Q CB 1.455 30.180 28.738 -0.021 0.000 1.287 462 Q HN -0.153 nan 8.270 nan 0.000 0.448 463 D N 2.358 122.718 120.400 -0.067 0.000 2.525 463 D HA -0.032 4.607 4.640 -0.001 0.000 0.235 463 D C -0.424 175.800 176.300 -0.126 0.000 1.137 463 D CA 0.502 54.441 54.000 -0.102 0.000 0.868 463 D CB 0.628 41.365 40.800 -0.105 0.000 1.180 463 D HN 0.261 nan 8.370 nan 0.000 0.465 464 Q N 3.165 122.852 119.800 -0.187 0.000 2.394 464 Q HA 0.314 4.654 4.340 -0.001 0.000 0.259 464 Q C -2.625 173.153 176.000 -0.370 0.000 1.021 464 Q CA -2.160 53.493 55.803 -0.250 0.000 0.805 464 Q CB 1.581 30.145 28.738 -0.290 0.000 1.226 464 Q HN 0.123 nan 8.270 nan 0.000 0.476 465 P HA 0.021 nan 4.420 nan 0.000 0.267 465 P C -0.463 176.482 177.300 -0.592 0.000 1.205 465 P CA 0.369 63.280 63.100 -0.315 0.000 0.765 465 P CB 0.670 32.285 31.700 -0.141 0.000 0.828 466 M N 1.500 120.715 119.600 -0.642 0.000 2.504 466 M HA 0.191 4.670 4.480 -0.001 0.000 0.370 466 M C 0.968 177.077 176.300 -0.317 0.000 1.110 466 M CA -0.204 54.385 55.300 -1.185 0.000 0.938 466 M CB 0.897 32.878 32.600 -1.031 0.000 1.460 466 M HN 0.336 nan 8.290 nan 0.000 0.535 467 G N 0.061 108.839 108.800 -0.036 0.000 2.272 467 G HA2 0.341 4.301 3.960 -0.001 0.000 0.247 467 G HA3 0.341 4.301 3.960 -0.001 0.000 0.247 467 G C 1.035 176.115 174.900 0.300 0.000 1.272 467 G CA 0.729 45.919 45.100 0.149 0.000 0.921 467 G HN 0.695 nan 8.290 nan 0.000 0.495 468 G N 1.224 110.190 108.800 0.277 0.000 2.176 468 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 468 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 468 G C 0.347 175.449 174.900 0.336 0.000 0.979 468 G CA 0.228 45.479 45.100 0.250 0.000 0.641 468 G HN 0.616 nan 8.290 nan 0.000 0.530 469 W N 0.853 122.220 121.300 0.112 0.000 2.161 469 W HA 0.671 5.331 4.660 -0.000 0.000 0.344 469 W C 0.669 177.314 176.519 0.209 0.000 1.262 469 W CA -0.461 56.956 57.345 0.119 0.000 1.270 469 W CB 0.607 30.082 29.460 0.026 0.000 1.126 469 W HN 0.226 nan 8.180 nan 0.000 0.598 470 E N 2.420 122.813 120.200 0.321 0.000 2.256 470 E HA 0.411 4.761 4.350 -0.001 0.000 0.268 470 E C -1.473 175.259 176.600 0.222 0.000 0.877 470 E CA -0.787 55.741 56.400 0.212 0.000 0.757 470 E CB 1.499 31.246 29.700 0.078 0.000 1.183 470 E HN 0.492 nan 8.360 nan 0.000 0.418 471 M N 5.817 125.543 119.600 0.210 0.000 2.227 471 M HA 0.468 4.947 4.480 -0.001 0.000 0.335 471 M C -1.595 174.745 176.300 0.066 0.000 1.053 471 M CA -0.561 54.818 55.300 0.130 0.000 0.973 471 M CB 0.860 33.505 32.600 0.074 0.000 1.623 471 M HN 0.521 nan 8.290 nan 0.000 0.434 472 I N 4.737 125.347 120.570 0.066 0.000 2.389 472 I HA 0.467 4.637 4.170 -0.001 0.000 0.288 472 I C -0.323 175.833 176.117 0.065 0.000 0.999 472 I CA -0.721 60.628 61.300 0.082 0.000 1.129 472 I CB 1.601 39.633 38.000 0.053 0.000 1.288 472 I HN 0.605 nan 8.210 nan 0.000 0.444 473 R N 6.892 127.452 120.500 0.100 0.000 2.229 473 R HA 0.393 4.733 4.340 -0.001 0.000 0.332 473 R C -1.018 175.250 176.300 -0.054 0.000 0.989 473 R CA -0.541 55.552 56.100 -0.012 0.000 0.842 473 R CB 1.218 31.455 30.300 -0.105 0.000 1.119 473 R HN 0.619 nan 8.270 nan 0.000 0.456 474 K N 5.849 126.221 120.400 -0.048 0.000 2.274 474 K HA 0.405 4.725 4.320 -0.001 0.000 0.262 474 K C -1.023 175.552 176.600 -0.041 0.000 0.961 474 K CA -0.527 55.737 56.287 -0.038 0.000 0.833 474 K CB 0.929 33.421 32.500 -0.013 0.000 1.102 474 K HN 0.543 nan 8.250 nan 0.000 0.436 475 I N 4.417 124.962 120.570 -0.043 0.000 2.478 475 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 475 I C 0.692 176.804 176.117 -0.007 0.000 1.042 475 I CA -0.381 60.910 61.300 -0.016 0.000 1.067 475 I CB 1.785 39.773 38.000 -0.020 0.000 1.233 475 I HN 1.029 nan 8.210 nan 0.000 0.431 476 G N 5.608 114.411 108.800 0.005 0.000 2.596 476 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.304 476 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.304 476 G C 0.458 175.357 174.900 -0.002 0.000 1.189 476 G CA 0.791 45.893 45.100 0.003 0.000 0.986 476 G HN 0.822 nan 8.290 nan 0.000 0.548 477 D N 0.039 120.436 120.400 -0.005 0.000 2.349 477 D HA 0.266 4.905 4.640 -0.001 0.000 0.214 477 D C 0.953 177.247 176.300 -0.010 0.000 1.063 477 D CA 1.116 55.112 54.000 -0.006 0.000 0.847 477 D CB -0.054 40.743 40.800 -0.005 0.000 0.933 477 D HN 0.473 nan 8.370 nan 0.000 0.513 478 T N 0.379 114.924 114.554 -0.016 0.000 2.771 478 T HA 0.515 4.865 4.350 -0.001 0.000 0.281 478 T C -0.515 174.166 174.700 -0.030 0.000 0.982 478 T CA -0.568 61.518 62.100 -0.024 0.000 0.978 478 T CB 1.537 70.386 68.868 -0.031 0.000 0.930 478 T HN -0.101 nan 8.240 nan 0.000 0.447 479 S N 2.334 118.023 115.700 -0.019 0.000 2.454 479 S HA 0.627 5.096 4.470 -0.001 0.000 0.306 479 S C -0.327 174.276 174.600 0.006 0.000 1.100 479 S CA -0.774 57.421 58.200 -0.009 0.000 1.087 479 S CB 1.390 64.593 63.200 0.006 0.000 1.019 479 S HN 0.489 nan 8.310 nan 0.000 0.480 480 V N 2.684 122.611 119.914 0.022 0.000 2.495 480 V HA 0.482 4.601 4.120 -0.001 0.000 0.298 480 V C -0.019 176.243 176.094 0.280 0.000 1.031 480 V CA -0.629 61.717 62.300 0.077 0.000 0.871 480 V CB 1.899 33.668 31.823 -0.091 0.000 0.988 480 V HN 0.874 nan 8.190 nan 0.000 0.432 481 S N 3.590 119.459 115.700 0.280 0.000 2.541 481 S HA 0.628 5.098 4.470 -0.001 0.000 0.283 481 S C -1.039 173.775 174.600 0.356 0.000 1.196 481 S CA -0.328 58.025 58.200 0.255 0.000 1.062 481 S CB 0.949 64.223 63.200 0.124 0.000 1.009 481 S HN 0.657 nan 8.310 nan 0.000 0.502 482 Y N 2.554 122.816 120.300 -0.062 0.000 2.409 482 Y HA 0.502 5.051 4.550 -0.001 0.000 0.343 482 Y C -0.735 174.994 175.900 -0.286 0.000 0.973 482 Y CA -0.829 57.034 58.100 -0.394 0.000 1.064 482 Y CB 0.901 38.641 38.460 -1.200 0.000 1.207 482 Y HN 0.367 nan 8.280 nan 0.000 0.452 483 K N 6.295 126.119 120.400 -0.959 0.000 2.323 483 K HA 0.226 4.546 4.320 -0.001 0.000 0.259 483 K C -1.574 174.502 176.600 -0.873 0.000 0.947 483 K CA -0.741 55.206 56.287 -0.566 0.000 0.819 483 K CB 1.519 33.856 32.500 -0.271 0.000 1.109 483 K HN 0.686 nan 8.250 nan 0.000 0.429 484 Y N 1.403 121.535 120.300 -0.280 0.000 2.442 484 Y HA -0.060 4.490 4.550 -0.001 0.000 0.330 484 Y C 1.680 177.539 175.900 -0.069 0.000 1.129 484 Y CA 0.253 58.279 58.100 -0.123 0.000 1.365 484 Y CB 0.397 38.895 38.460 0.064 0.000 1.233 484 Y HN 0.561 nan 8.280 nan 0.000 0.529 485 T N -1.184 113.405 114.554 0.057 0.000 2.855 485 T HA -0.015 4.334 4.350 -0.001 0.000 0.314 485 T C 1.300 176.084 174.700 0.141 0.000 1.077 485 T CA -0.248 61.896 62.100 0.073 0.000 1.095 485 T CB 0.812 69.727 68.868 0.078 0.000 0.987 485 T HN 0.716 nan 8.240 nan 0.000 0.546 486 S N 1.146 116.903 115.700 0.094 0.000 2.382 486 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 486 S C 1.956 176.603 174.600 0.078 0.000 1.027 486 S CA 0.665 58.917 58.200 0.086 0.000 0.991 486 S CB -0.194 63.041 63.200 0.057 0.000 0.823 486 S HN 0.608 nan 8.310 nan 0.000 0.469 487 R N -0.018 120.529 120.500 0.079 0.000 2.334 487 R HA 0.228 4.567 4.340 -0.001 0.000 0.216 487 R C -0.269 176.043 176.300 0.021 0.000 0.905 487 R CA -0.234 55.889 56.100 0.038 0.000 1.064 487 R CB -0.763 29.554 30.300 0.028 0.000 1.046 487 R HN 0.410 nan 8.270 nan 0.000 0.508 488 Y N 1.256 121.558 120.300 0.003 0.000 2.620 488 Y HA 0.005 4.555 4.550 -0.001 0.000 0.330 488 Y C -0.117 175.721 175.900 -0.104 0.000 1.186 488 Y CA 0.074 58.171 58.100 -0.005 0.000 1.467 488 Y CB 0.585 39.103 38.460 0.097 0.000 1.262 488 Y HN -0.295 nan 8.280 nan 0.000 0.550 489 V N 8.216 127.489 119.914 -1.069 0.000 2.531 489 V HA 0.219 4.338 4.120 -0.001 0.000 0.301 489 V C -1.020 174.559 176.094 -0.858 0.000 1.034 489 V CA -1.071 60.794 62.300 -0.725 0.000 0.865 489 V CB 1.598 33.175 31.823 -0.410 0.000 0.995 489 V HN 0.576 nan 8.190 nan 0.000 0.424 490 L N 6.256 127.171 121.223 -0.514 0.000 2.259 490 L HA 0.474 4.813 4.340 -0.001 0.000 0.288 490 L C 0.347 177.095 176.870 -0.203 0.000 1.051 490 L CA 0.193 54.882 54.840 -0.251 0.000 0.824 490 L CB 0.291 42.287 42.059 -0.106 0.000 1.206 490 L HN 0.557 nan 8.230 nan 0.000 0.429 491 K N 3.267 123.568 120.400 -0.164 0.000 2.180 491 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 491 K C 0.156 176.707 176.600 -0.082 0.000 1.014 491 K CA -0.204 56.010 56.287 -0.122 0.000 0.913 491 K CB 0.550 32.988 32.500 -0.105 0.000 1.008 491 K HN 0.782 nan 8.250 nan 0.000 0.490 492 A N 0.744 123.523 122.820 -0.068 0.000 2.567 492 A HA 0.287 4.607 4.320 -0.001 0.000 0.240 492 A C 1.225 178.787 177.584 -0.037 0.000 1.053 492 A CA 0.904 52.913 52.037 -0.048 0.000 0.755 492 A CB -0.892 18.085 19.000 -0.038 0.000 0.978 492 A HN 0.916 nan 8.150 nan 0.000 0.507 493 G N 0.884 109.667 108.800 -0.029 0.000 2.212 493 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.266 493 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.266 493 G C 0.282 175.171 174.900 -0.017 0.000 0.978 493 G CA 0.706 45.795 45.100 -0.020 0.000 0.632 493 G HN 0.888 nan 8.290 nan 0.000 0.537 494 Q N 0.580 120.367 119.800 -0.022 0.000 2.212 494 Q HA 0.669 5.009 4.340 -0.001 0.000 0.238 494 Q C 0.651 176.650 176.000 -0.002 0.000 0.955 494 Q CA 0.455 56.251 55.803 -0.012 0.000 0.906 494 Q CB 1.355 30.083 28.738 -0.017 0.000 1.215 494 Q HN 0.679 nan 8.270 nan 0.000 0.478 495 T N -3.148 111.412 114.554 0.010 0.000 2.932 495 T HA 0.729 5.079 4.350 -0.001 0.000 0.289 495 T C -0.677 174.046 174.700 0.039 0.000 1.039 495 T CA -0.862 61.246 62.100 0.013 0.000 1.024 495 T CB 1.598 70.463 68.868 -0.005 0.000 1.090 495 T HN 0.298 nan 8.240 nan 0.000 0.496 496 V N 1.323 121.258 119.914 0.034 0.000 2.638 496 V HA 0.679 4.799 4.120 -0.001 0.000 0.306 496 V C -0.895 175.172 176.094 -0.045 0.000 1.052 496 V CA -0.306 62.020 62.300 0.043 0.000 0.885 496 V CB 2.240 34.127 31.823 0.107 0.000 0.999 496 V HN 1.206 nan 8.190 nan 0.000 0.424 497 T N 8.142 122.637 114.554 -0.099 0.000 2.770 497 T HA 0.549 4.898 4.350 -0.001 0.000 0.283 497 T C -0.449 174.064 174.700 -0.312 0.000 0.988 497 T CA -0.256 61.672 62.100 -0.286 0.000 0.957 497 T CB 0.789 69.362 68.868 -0.492 0.000 0.930 497 T HN 0.451 nan 8.240 nan 0.000 0.443 498 I N 3.478 123.855 120.570 -0.321 0.000 2.297 498 I HA 0.317 4.487 4.170 -0.001 0.000 0.291 498 I C -0.410 175.670 176.117 -0.062 0.000 1.033 498 I CA -1.097 60.014 61.300 -0.317 0.000 1.253 498 I CB 0.369 37.971 38.000 -0.664 0.000 1.396 498 I HN 0.656 nan 8.210 nan 0.000 0.476 499 W N 4.177 125.557 121.300 0.133 0.000 2.512 499 W HA 0.644 5.303 4.660 -0.001 0.000 0.335 499 W C 0.418 177.141 176.519 0.340 0.000 1.088 499 W CA -0.598 56.897 57.345 0.251 0.000 1.236 499 W CB 1.388 30.932 29.460 0.141 0.000 1.307 499 W HN 0.583 nan 8.180 nan 0.000 0.567 500 A N 1.866 125.058 122.820 0.619 0.000 2.531 500 A HA 0.354 4.673 4.320 -0.001 0.000 0.236 500 A C 1.363 179.141 177.584 0.324 0.000 1.062 500 A CA 0.543 52.846 52.037 0.444 0.000 0.760 500 A CB 0.206 19.369 19.000 0.272 0.000 0.995 500 A HN 1.046 nan 8.150 nan 0.000 0.501 501 A N 2.340 125.305 122.820 0.242 0.000 2.032 501 A HA -0.172 4.148 4.320 -0.001 0.000 0.221 501 A C 1.436 179.080 177.584 0.101 0.000 1.165 501 A CA 1.840 53.976 52.037 0.165 0.000 0.645 501 A CB -0.536 18.540 19.000 0.127 0.000 0.807 501 A HN 1.088 nan 8.150 nan 0.000 0.453 502 N N -0.749 118.005 118.700 0.089 0.000 2.321 502 N HA 0.394 5.134 4.740 -0.001 0.000 0.242 502 N C 0.597 176.132 175.510 0.042 0.000 1.141 502 N CA 0.574 53.651 53.050 0.046 0.000 0.864 502 N CB -0.051 38.453 38.487 0.028 0.000 1.100 502 N HN 0.212 nan 8.380 nan 0.000 0.510 503 A N -0.143 122.721 122.820 0.073 0.000 2.238 503 A HA 0.450 4.770 4.320 -0.001 0.000 0.208 503 A C 1.616 179.159 177.584 -0.068 0.000 1.177 503 A CA 0.364 52.438 52.037 0.061 0.000 0.804 503 A CB -0.759 18.397 19.000 0.260 0.000 0.823 503 A HN 0.622 nan 8.150 nan 0.000 0.482 504 G N -1.412 107.339 108.800 -0.081 0.000 2.160 504 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.251 504 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.251 504 G C 0.056 174.827 174.900 -0.216 0.000 1.008 504 G CA 0.321 45.350 45.100 -0.118 0.000 0.724 504 G HN 0.835 nan 8.290 nan 0.000 0.514 505 V N 0.726 120.454 119.914 -0.311 0.000 2.513 505 V HA 0.652 4.771 4.120 -0.001 0.000 0.299 505 V C 0.683 176.611 176.094 -0.276 0.000 1.035 505 V CA -0.241 61.774 62.300 -0.474 0.000 0.889 505 V CB 1.882 33.008 31.823 -1.162 0.000 0.988 505 V HN 0.287 nan 8.190 nan 0.000 0.440 506 T N 3.785 118.215 114.554 -0.207 0.000 2.882 506 T HA 0.534 4.883 4.350 -0.001 0.000 0.287 506 T C 0.457 175.116 174.700 -0.068 0.000 0.992 506 T CA -0.080 61.960 62.100 -0.100 0.000 1.076 506 T CB 1.372 70.198 68.868 -0.070 0.000 0.961 506 T HN 1.007 nan 8.240 nan 0.000 0.490 507 A N 2.538 125.356 122.820 -0.003 0.000 2.580 507 A HA 0.314 4.633 4.320 -0.001 0.000 0.244 507 A C 0.807 178.413 177.584 0.037 0.000 1.045 507 A CA 0.082 52.145 52.037 0.044 0.000 0.761 507 A CB -0.114 18.923 19.000 0.062 0.000 0.962 507 A HN 0.715 nan 8.150 nan 0.000 0.512 508 S N 4.675 120.413 115.700 0.063 0.000 2.317 508 S HA 0.450 4.919 4.470 -0.001 0.000 0.144 508 S C -2.661 171.992 174.600 0.089 0.000 1.660 508 S CA -1.185 57.051 58.200 0.059 0.000 1.273 508 S CB 0.323 63.547 63.200 0.041 0.000 1.330 508 S HN 0.622 nan 8.310 nan 0.000 0.395 509 P HA 0.206 nan 4.420 nan 0.000 0.268 509 P C -2.073 175.296 177.300 0.115 0.000 1.208 509 P CA -0.798 62.386 63.100 0.140 0.000 0.777 509 P CB 0.225 32.013 31.700 0.146 0.000 0.875 510 P HA -0.003 nan 4.420 nan 0.000 0.255 510 P C 1.034 178.477 177.300 0.239 0.000 1.248 510 P CA 0.582 63.834 63.100 0.253 0.000 0.807 510 P CB -0.152 31.639 31.700 0.151 0.000 1.150 511 T N -3.898 110.745 114.554 0.147 0.000 3.014 511 T HA 0.054 4.404 4.350 -0.001 0.000 0.263 511 T C 0.498 175.275 174.700 0.130 0.000 1.078 511 T CA 0.518 62.692 62.100 0.123 0.000 1.135 511 T CB -0.164 68.756 68.868 0.087 0.000 0.895 511 T HN 0.004 nan 8.240 nan 0.000 0.480 512 D N 0.949 121.444 120.400 0.158 0.000 2.575 512 D HA 0.499 5.139 4.640 -0.001 0.000 0.250 512 D C -0.990 175.432 176.300 0.204 0.000 1.279 512 D CA -0.362 53.791 54.000 0.255 0.000 0.925 512 D CB 2.232 43.222 40.800 0.318 0.000 1.261 512 D HN 0.272 nan 8.370 nan 0.000 0.567 513 L N 1.523 122.851 121.223 0.175 0.000 2.301 513 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 513 L C -0.455 176.512 176.870 0.162 0.000 1.016 513 L CA -1.146 53.754 54.840 0.100 0.000 0.821 513 L CB 2.313 44.346 42.059 -0.043 0.000 1.346 513 L HN 0.168 nan 8.230 nan 0.000 0.429 514 I N 0.382 121.053 120.570 0.169 0.000 2.404 514 I HA 0.163 4.332 4.170 -0.001 0.000 0.293 514 I C -0.736 175.568 176.117 0.312 0.000 0.992 514 I CA -0.368 61.081 61.300 0.250 0.000 1.149 514 I CB 1.851 39.976 38.000 0.208 0.000 1.315 514 I HN 0.634 nan 8.210 nan 0.000 0.446 515 W N 7.029 128.414 121.300 0.142 0.000 2.497 515 W HA 0.184 4.844 4.660 -0.000 0.000 0.354 515 W C 0.702 177.323 176.519 0.171 0.000 1.111 515 W CA -1.009 56.443 57.345 0.178 0.000 1.510 515 W CB 0.187 29.727 29.460 0.133 0.000 1.466 515 W HN 0.526 nan 8.180 nan 0.000 0.409 516 K N 4.929 125.620 120.400 0.486 0.000 2.477 516 K HA -0.221 4.099 4.320 -0.001 0.000 0.275 516 K C 0.848 177.566 176.600 0.196 0.000 1.054 516 K CA 1.160 57.613 56.287 0.277 0.000 1.135 516 K CB -0.027 32.596 32.500 0.205 0.000 0.854 516 K HN 0.682 nan 8.250 nan 0.000 0.484 517 N N 1.865 120.632 118.700 0.112 0.000 2.708 517 N HA -0.213 4.527 4.740 -0.001 0.000 0.251 517 N C -1.116 174.375 175.510 -0.030 0.000 1.123 517 N CA 0.678 53.754 53.050 0.042 0.000 0.739 517 N CB -0.376 38.132 38.487 0.034 0.000 1.113 517 N HN 0.555 nan 8.380 nan 0.000 0.561 518 Q N 0.482 120.241 119.800 -0.069 0.000 2.333 518 Q HA 0.359 4.699 4.340 -0.001 0.000 0.268 518 Q C -0.509 175.445 176.000 -0.076 0.000 1.007 518 Q CA -0.472 55.179 55.803 -0.254 0.000 0.810 518 Q CB 1.394 29.591 28.738 -0.901 0.000 1.264 518 Q HN 0.182 nan 8.270 nan 0.000 0.452 519 N N 0.328 119.006 118.700 -0.037 0.000 2.476 519 N HA 0.199 4.939 4.740 -0.001 0.000 0.275 519 N C -0.157 175.412 175.510 0.100 0.000 1.190 519 N CA -0.226 52.847 53.050 0.039 0.000 0.977 519 N CB 0.857 39.354 38.487 0.016 0.000 1.200 519 N HN 0.539 nan 8.380 nan 0.000 0.515 520 S N 0.013 115.739 115.700 0.042 0.000 2.558 520 S HA -0.032 4.437 4.470 -0.001 0.000 0.287 520 S C 0.329 174.917 174.600 -0.020 0.000 1.321 520 S CA -0.171 57.971 58.200 -0.096 0.000 1.048 520 S CB -0.066 63.038 63.200 -0.160 0.000 0.844 520 S HN 0.772 nan 8.310 nan 0.000 0.512 521 W N 1.422 122.691 121.300 -0.051 0.000 2.926 521 W HA 0.654 5.313 4.660 -0.001 0.000 0.419 521 W C 0.693 177.179 176.519 -0.055 0.000 0.993 521 W CA -0.561 56.743 57.345 -0.069 0.000 2.025 521 W CB -0.823 28.582 29.460 -0.091 0.000 1.152 521 W HN 1.279 nan 8.180 nan 0.000 0.659 522 G N 1.645 110.370 108.800 -0.125 0.000 2.693 522 G HA2 0.090 4.049 3.960 -0.001 0.000 0.226 522 G HA3 0.090 4.049 3.960 -0.001 0.000 0.226 522 G C -0.098 174.730 174.900 -0.120 0.000 1.354 522 G CA 0.290 45.332 45.100 -0.098 0.000 0.873 522 G HN 0.974 nan 8.290 nan 0.000 0.562 523 T N -3.963 110.530 114.554 -0.101 0.000 2.883 523 T HA 0.754 5.104 4.350 -0.001 0.000 0.296 523 T C 1.340 175.883 174.700 -0.262 0.000 1.117 523 T CA 0.779 62.800 62.100 -0.132 0.000 1.006 523 T CB 1.515 70.304 68.868 -0.131 0.000 1.191 523 T HN 2.858 nan 8.240 nan 0.000 0.508 524 G N 1.218 109.681 108.800 -0.561 0.000 2.162 524 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 524 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 524 G C 0.260 174.570 174.900 -0.983 0.000 0.976 524 G CA 0.639 44.943 45.100 -1.326 0.000 0.655 524 G HN 1.170 nan 8.290 nan 0.000 0.533 525 E N 0.318 120.308 120.200 -0.349 0.000 2.501 525 E HA 0.439 4.789 4.350 -0.001 0.000 0.200 525 E C -0.192 176.473 176.600 0.107 0.000 1.016 525 E CA -0.147 56.204 56.400 -0.082 0.000 0.921 525 E CB 0.381 30.060 29.700 -0.034 0.000 1.034 525 E HN 0.260 nan 8.360 nan 0.000 0.468 526 D N 0.130 120.723 120.400 0.322 0.000 5.896 526 D HA -0.110 4.530 4.640 -0.001 0.000 0.234 526 D C -1.430 174.967 176.300 0.162 0.000 1.700 526 D CA 0.400 54.559 54.000 0.266 0.000 1.455 526 D CB -0.328 40.568 40.800 0.160 0.000 0.624 526 D HN 0.114 nan 8.370 nan 0.000 0.340 527 V N 2.515 122.516 119.914 0.145 0.000 2.709 527 V HA 0.668 4.788 4.120 -0.001 0.000 0.308 527 V C 0.114 176.237 176.094 0.048 0.000 1.062 527 V CA -0.750 61.603 62.300 0.088 0.000 0.901 527 V CB 2.416 34.320 31.823 0.134 0.000 1.003 527 V HN 0.480 nan 8.190 nan 0.000 0.425 528 K N 2.764 123.175 120.400 0.018 0.000 2.397 528 K HA 0.811 5.131 4.320 -0.001 0.000 0.253 528 K C -1.895 174.707 176.600 0.004 0.000 0.932 528 K CA -0.488 55.808 56.287 0.014 0.000 0.795 528 K CB 2.350 34.857 32.500 0.011 0.000 1.159 528 K HN 0.484 nan 8.250 nan 0.000 0.424 529 V N 5.713 125.636 119.914 0.015 0.000 2.459 529 V HA 0.507 4.627 4.120 -0.001 0.000 0.295 529 V C -0.281 175.827 176.094 0.023 0.000 1.029 529 V CA -0.761 61.549 62.300 0.017 0.000 0.874 529 V CB 1.508 33.345 31.823 0.024 0.000 0.985 529 V HN 0.711 nan 8.190 nan 0.000 0.438 530 I N 4.770 125.355 120.570 0.025 0.000 2.569 530 I HA 0.488 4.657 4.170 -0.001 0.000 0.296 530 I C -1.079 175.061 176.117 0.038 0.000 1.028 530 I CA -0.827 60.486 61.300 0.023 0.000 1.082 530 I CB 2.176 40.181 38.000 0.009 0.000 1.264 530 I HN 0.411 nan 8.210 nan 0.000 0.429 531 L N 6.763 128.008 121.223 0.038 0.000 2.305 531 L HA 0.508 4.848 4.340 -0.001 0.000 0.284 531 L C -0.942 175.908 176.870 -0.034 0.000 1.013 531 L CA -0.117 54.762 54.840 0.065 0.000 0.819 531 L CB 0.909 43.044 42.059 0.127 0.000 1.227 531 L HN 0.441 nan 8.230 nan 0.000 0.417 532 K N 3.361 123.721 120.400 -0.068 0.000 2.221 532 K HA 0.432 4.752 4.320 -0.001 0.000 0.258 532 K C -0.414 175.846 176.600 -0.567 0.000 0.944 532 K CA -0.872 55.270 56.287 -0.241 0.000 0.823 532 K CB 1.289 33.702 32.500 -0.145 0.000 1.113 532 K HN 0.766 nan 8.250 nan 0.000 0.431 533 N N -0.033 118.091 118.700 -0.959 0.000 2.322 533 N HA -0.053 4.687 4.740 -0.001 0.000 0.270 533 N C 0.649 175.665 175.510 -0.823 0.000 1.286 533 N CA -0.135 51.902 53.050 -1.689 0.000 0.948 533 N CB 0.205 37.867 38.487 -1.373 0.000 1.164 533 N HN 0.475 nan 8.380 nan 0.000 0.551 534 S N -2.725 112.632 115.700 -0.572 0.000 2.515 534 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 534 S C 1.259 175.798 174.600 -0.101 0.000 0.987 534 S CA 0.456 58.587 58.200 -0.115 0.000 0.936 534 S CB -0.291 62.981 63.200 0.120 0.000 0.766 534 S HN 0.642 nan 8.310 nan 0.000 0.528 535 Q N 1.322 121.028 119.800 -0.156 0.000 2.322 535 Q HA 0.360 4.699 4.340 -0.001 0.000 0.203 535 Q C 1.248 177.178 176.000 -0.117 0.000 0.923 535 Q CA 0.369 56.109 55.803 -0.106 0.000 0.949 535 Q CB -0.674 28.011 28.738 -0.088 0.000 1.039 535 Q HN 0.682 nan 8.270 nan 0.000 0.496 536 G N 0.232 108.943 108.800 -0.148 0.000 2.155 536 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 536 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 536 G C -0.451 174.369 174.900 -0.135 0.000 0.983 536 G CA 0.487 45.514 45.100 -0.122 0.000 0.676 536 G HN 0.476 nan 8.290 nan 0.000 0.528 537 E N 0.807 120.899 120.200 -0.181 0.000 2.227 537 E HA 0.419 4.768 4.350 -0.001 0.000 0.282 537 E C 0.020 176.509 176.600 -0.185 0.000 1.015 537 E CA -0.590 55.717 56.400 -0.155 0.000 0.823 537 E CB 1.081 30.696 29.700 -0.142 0.000 1.081 537 E HN 0.499 nan 8.360 nan 0.000 0.396 538 E N 1.856 121.982 120.200 -0.123 0.000 2.351 538 E HA -0.005 4.344 4.350 -0.001 0.000 0.266 538 E C 0.610 177.146 176.600 -0.107 0.000 1.031 538 E CA -0.039 56.298 56.400 -0.104 0.000 0.911 538 E CB 0.801 30.466 29.700 -0.059 0.000 0.986 538 E HN 0.439 nan 8.360 nan 0.000 0.446 539 V N -0.109 119.731 119.914 -0.122 0.000 3.645 539 V HA 0.546 4.666 4.120 -0.001 0.000 0.275 539 V C 0.348 176.435 176.094 -0.011 0.000 1.356 539 V CA 0.238 62.489 62.300 -0.081 0.000 1.051 539 V CB 0.357 32.103 31.823 -0.128 0.000 0.828 539 V HN 0.528 nan 8.190 nan 0.000 0.441 540 A N 0.872 123.693 122.820 0.000 0.000 2.606 540 A HA 0.869 5.189 4.320 -0.001 0.000 0.293 540 A C -1.175 176.422 177.584 0.021 0.000 1.082 540 A CA -0.302 51.751 52.037 0.027 0.000 0.685 540 A CB 1.915 20.950 19.000 0.059 0.000 1.284 540 A HN 0.724 nan 8.150 nan 0.000 0.408 541 Q N -0.030 119.784 119.800 0.024 0.000 2.534 541 Q HA 0.836 5.176 4.340 -0.001 0.000 0.290 541 Q C -0.882 175.135 176.000 0.029 0.000 0.991 541 Q CA -0.935 54.882 55.803 0.023 0.000 0.783 541 Q CB 1.903 30.649 28.738 0.013 0.000 1.470 541 Q HN 0.881 nan 8.270 nan 0.000 0.406 542 R N 0.617 121.136 120.500 0.032 0.000 2.561 542 R HA 0.684 5.023 4.340 -0.001 0.000 0.266 542 R C -1.626 174.696 176.300 0.037 0.000 1.091 542 R CA -0.251 55.873 56.100 0.040 0.000 0.927 542 R CB 2.295 32.626 30.300 0.051 0.000 1.240 542 R HN 0.805 nan 8.270 nan 0.000 0.449 543 S N 1.158 116.878 115.700 0.033 0.000 2.536 543 S HA 0.579 5.049 4.470 -0.001 0.000 0.298 543 S C -1.146 173.450 174.600 -0.007 0.000 1.083 543 S CA -0.659 57.551 58.200 0.017 0.000 0.995 543 S CB 2.193 65.393 63.200 -0.001 0.000 1.058 543 S HN 0.573 nan 8.310 nan 0.000 0.488 544 T N 1.819 116.348 114.554 -0.043 0.000 2.807 544 T HA 0.596 4.946 4.350 -0.001 0.000 0.279 544 T C -0.868 173.683 174.700 -0.247 0.000 0.993 544 T CA -0.482 61.486 62.100 -0.221 0.000 0.970 544 T CB 1.259 69.994 68.868 -0.222 0.000 0.950 544 T HN 0.336 nan 8.240 nan 0.000 0.441 545 V N 3.967 123.643 119.914 -0.396 0.000 2.487 545 V HA 0.541 4.661 4.120 -0.001 0.000 0.298 545 V C -1.092 174.748 176.094 -0.425 0.000 1.028 545 V CA -0.916 61.243 62.300 -0.235 0.000 0.860 545 V CB 1.297 33.050 31.823 -0.116 0.000 0.991 545 V HN 0.804 nan 8.190 nan 0.000 0.427 546 F N 3.811 123.728 119.950 -0.055 0.000 2.420 546 F HA 0.720 5.247 4.527 -0.001 0.000 0.342 546 F C 0.222 176.003 175.800 -0.032 0.000 1.113 546 F CA -0.500 57.473 58.000 -0.046 0.000 1.059 546 F CB 1.431 40.412 39.000 -0.032 0.000 1.128 546 F HN 0.284 nan 8.300 nan 0.000 0.475 547 K N 1.547 122.019 120.400 0.120 0.000 2.525 547 K HA 0.602 4.922 4.320 -0.001 0.000 0.254 547 K C -0.885 175.744 176.600 0.050 0.000 0.934 547 K CA -0.538 55.785 56.287 0.060 0.000 0.802 547 K CB 1.857 34.366 32.500 0.014 0.000 1.295 547 K HN 0.794 nan 8.250 nan 0.000 0.433 548 T N 0.000 114.578 114.554 0.040 0.000 3.816 548 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 548 T CA 0.000 62.117 62.100 0.029 0.000 1.349 548 T CB 0.000 68.885 68.868 0.029 0.000 0.612 548 T HN 0.000 nan 8.240 nan 0.000 0.658