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 1tbg_1_E DATA FIRST_RESID 501 DATA SEQUENCE APVINIEDLT EKDKLKMEVD QLKKEVTLER MLVSKCCEEF RDYVEERSGE DATA SEQUENCE DPLVKGIPED KNPFKELK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.584 177.584 -0.001 0.000 1.274 501 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 501 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 502 P HA 0.591 nan 4.420 nan 0.000 0.274 502 P C 1.197 178.497 177.300 -0.000 0.000 1.264 502 P CA 1.775 64.875 63.100 -0.000 0.000 0.795 502 P CB -0.312 31.387 31.700 -0.000 0.000 1.064 503 V N -0.048 119.866 119.914 -0.000 0.000 2.324 503 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 503 V C 2.786 178.880 176.094 0.000 0.000 1.060 503 V CA 3.850 66.150 62.300 0.000 0.000 1.042 503 V CB -1.601 30.222 31.823 0.000 0.000 0.650 503 V HN 0.814 nan 8.190 nan 0.000 0.450 504 I N 0.242 120.812 120.570 -0.000 0.000 3.456 504 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 504 I C 1.045 177.162 176.117 -0.000 0.000 1.307 504 I CA 1.577 62.877 61.300 -0.000 0.000 1.333 504 I CB -2.100 35.900 38.000 0.000 0.000 1.032 504 I HN 1.074 nan 8.210 nan 0.000 0.506 505 N N -0.723 117.977 118.700 -0.000 0.000 2.884 505 N HA 0.616 5.356 4.740 -0.000 0.000 0.211 505 N C 0.910 176.420 175.510 -0.000 0.000 1.442 505 N CA 0.588 53.638 53.050 -0.000 0.000 0.757 505 N CB -0.450 38.037 38.487 -0.000 0.000 1.461 505 N HN 1.378 nan 8.380 nan 0.000 0.557 506 I N -1.094 119.476 120.570 -0.000 0.000 2.074 506 I HA 0.309 4.479 4.170 -0.000 0.000 0.238 506 I C 1.336 177.453 176.117 -0.000 0.000 1.037 506 I CA 3.048 64.348 61.300 -0.000 0.000 1.301 506 I CB -1.001 36.999 38.000 -0.000 0.000 1.016 506 I HN 1.568 nan 8.210 nan 0.000 0.400 507 E N -0.142 120.057 120.200 -0.000 0.000 2.531 507 E HA 0.530 4.880 4.350 -0.000 0.000 0.323 507 E C -1.183 175.416 176.600 -0.001 0.000 0.908 507 E CA 0.130 56.529 56.400 -0.001 0.000 0.792 507 E CB 0.491 30.191 29.700 -0.001 0.000 1.360 507 E HN 0.807 nan 8.360 nan 0.000 0.394 508 D N 2.167 122.567 120.400 -0.001 0.000 3.117 508 D HA 0.324 4.964 4.640 -0.000 0.000 0.241 508 D C -1.259 175.041 176.300 -0.001 0.000 1.385 508 D CA -0.091 53.908 54.000 -0.001 0.000 0.855 508 D CB 0.019 40.818 40.800 -0.000 0.000 1.498 508 D HN 0.353 nan 8.370 nan 0.000 0.584 509 L N 0.767 121.990 121.223 -0.001 0.000 2.409 509 L HA 0.621 4.961 4.340 -0.000 0.000 0.255 509 L C 0.720 177.589 176.870 -0.001 0.000 1.027 509 L CA -0.692 54.148 54.840 -0.001 0.000 0.834 509 L CB 1.443 43.502 42.059 -0.001 0.000 1.426 509 L HN 0.346 nan 8.230 nan 0.000 0.411 510 T N -2.845 111.708 114.554 -0.001 0.000 2.948 510 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 510 T C 0.584 175.283 174.700 -0.001 0.000 1.019 510 T CA -0.434 61.665 62.100 -0.001 0.000 1.013 510 T CB 1.513 70.381 68.868 -0.001 0.000 1.117 510 T HN 0.448 nan 8.240 nan 0.000 0.533 511 E N -0.347 119.853 120.200 -0.001 0.000 2.495 511 E HA 0.051 4.401 4.350 -0.000 0.000 0.204 511 E C 1.191 177.790 176.600 -0.001 0.000 1.163 511 E CA 0.720 57.119 56.400 -0.001 0.000 0.922 511 E CB -0.222 29.478 29.700 -0.001 0.000 0.918 511 E HN 0.720 nan 8.360 nan 0.000 0.537 512 K N -1.261 119.138 120.400 -0.001 0.000 2.603 512 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 512 K C 0.611 177.210 176.600 -0.001 0.000 1.500 512 K CA 0.280 56.566 56.287 -0.001 0.000 1.059 512 K CB 0.465 32.965 32.500 -0.001 0.000 1.416 512 K HN -0.057 nan 8.250 nan 0.000 0.562 513 D N 2.376 122.775 120.400 -0.001 0.000 2.218 513 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 513 D C 1.561 177.860 176.300 -0.001 0.000 0.976 513 D CA 1.219 55.218 54.000 -0.001 0.000 0.853 513 D CB 0.145 40.944 40.800 -0.001 0.000 0.939 513 D HN 0.452 nan 8.370 nan 0.000 0.481 514 K N 0.602 121.001 120.400 -0.001 0.000 2.097 514 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 514 K C 2.293 178.892 176.600 -0.002 0.000 1.050 514 K CA 0.526 56.812 56.287 -0.002 0.000 0.938 514 K CB -0.508 31.991 32.500 -0.002 0.000 0.718 514 K HN 0.138 nan 8.250 nan 0.000 0.442 515 L N 1.453 122.675 121.223 -0.002 0.000 2.046 515 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 515 L C 3.128 179.997 176.870 -0.002 0.000 1.077 515 L CA 2.146 56.985 54.840 -0.002 0.000 0.747 515 L CB -0.546 41.512 42.059 -0.002 0.000 0.896 515 L HN 0.454 nan 8.230 nan 0.000 0.432 516 K N -1.113 119.286 120.400 -0.002 0.000 2.026 516 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 516 K C 1.745 178.344 176.600 -0.002 0.000 1.048 516 K CA 1.707 57.993 56.287 -0.001 0.000 0.929 516 K CB -0.703 31.797 32.500 -0.001 0.000 0.713 516 K HN 0.155 nan 8.250 nan 0.000 0.439 517 M N 0.635 120.234 119.600 -0.002 0.000 2.229 517 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 517 M C 2.145 178.444 176.300 -0.002 0.000 1.063 517 M CA 1.395 56.694 55.300 -0.002 0.000 1.114 517 M CB -0.385 32.214 32.600 -0.002 0.000 1.387 517 M HN 0.658 nan 8.290 nan 0.000 0.420 518 E N 0.129 120.327 120.200 -0.002 0.000 2.046 518 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 518 E C 1.936 178.535 176.600 -0.002 0.000 0.982 518 E CA 1.555 57.954 56.400 -0.002 0.000 0.800 518 E CB 0.138 29.836 29.700 -0.003 0.000 0.756 518 E HN 0.353 nan 8.360 nan 0.000 0.449 519 V N -0.301 119.612 119.914 -0.002 0.000 2.427 519 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 519 V C 1.756 177.849 176.094 -0.002 0.000 1.051 519 V CA 2.126 64.424 62.300 -0.002 0.000 1.048 519 V CB -0.427 31.395 31.823 -0.002 0.000 0.666 519 V HN 0.121 nan 8.190 nan 0.000 0.456 520 D N 0.028 120.427 120.400 -0.002 0.000 2.104 520 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 520 D C 2.186 178.485 176.300 -0.002 0.000 0.994 520 D CA 2.179 56.178 54.000 -0.002 0.000 0.830 520 D CB -0.071 40.728 40.800 -0.002 0.000 0.959 520 D HN 0.613 nan 8.370 nan 0.000 0.452 521 Q N 0.444 120.242 119.800 -0.002 0.000 2.084 521 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 521 Q C 2.028 178.026 176.000 -0.003 0.000 0.978 521 Q CA 0.945 56.747 55.803 -0.003 0.000 0.844 521 Q CB -0.368 28.368 28.738 -0.003 0.000 0.898 521 Q HN 0.134 nan 8.270 nan 0.000 0.426 522 L N 0.517 121.738 121.223 -0.003 0.000 2.093 522 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 522 L C 2.019 178.887 176.870 -0.003 0.000 1.085 522 L CA 1.709 56.547 54.840 -0.003 0.000 0.755 522 L CB -0.704 41.353 42.059 -0.003 0.000 0.904 522 L HN 0.185 nan 8.230 nan 0.000 0.435 523 K N -0.495 119.903 120.400 -0.003 0.000 2.097 523 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 523 K C 2.135 178.734 176.600 -0.002 0.000 1.049 523 K CA 0.964 57.250 56.287 -0.002 0.000 0.933 523 K CB -0.055 32.444 32.500 -0.002 0.000 0.717 523 K HN 0.102 nan 8.250 nan 0.000 0.442 524 K N 1.864 122.263 120.400 -0.002 0.000 2.031 524 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 524 K C 1.815 178.413 176.600 -0.003 0.000 1.049 524 K CA 1.319 57.605 56.287 -0.002 0.000 0.939 524 K CB 0.063 32.562 32.500 -0.002 0.000 0.717 524 K HN 0.140 nan 8.250 nan 0.000 0.438 525 E N -0.276 119.923 120.200 -0.003 0.000 2.077 525 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 525 E C 1.866 178.464 176.600 -0.004 0.000 0.989 525 E CA 1.169 57.566 56.400 -0.004 0.000 0.800 525 E CB -0.165 29.532 29.700 -0.005 0.000 0.746 525 E HN 0.098 nan 8.360 nan 0.000 0.452 526 V N 1.413 121.324 119.914 -0.004 0.000 2.568 526 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 526 V C 1.589 177.681 176.094 -0.003 0.000 1.072 526 V CA 2.199 64.497 62.300 -0.004 0.000 1.084 526 V CB -0.353 31.468 31.823 -0.003 0.000 0.676 526 V HN 0.337 nan 8.190 nan 0.000 0.469 527 T N 0.008 114.560 114.554 -0.003 0.000 3.122 527 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 527 T C 0.580 175.279 174.700 -0.002 0.000 1.067 527 T CA -0.273 61.826 62.100 -0.002 0.000 0.966 527 T CB -0.245 68.622 68.868 -0.002 0.000 1.002 527 T HN 0.268 nan 8.240 nan 0.000 0.542 528 L N 2.527 123.748 121.223 -0.003 0.000 2.559 528 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 528 L C 0.473 177.342 176.870 -0.003 0.000 1.205 528 L CA -0.034 54.805 54.840 -0.003 0.000 0.907 528 L CB 0.202 42.258 42.059 -0.004 0.000 1.153 528 L HN 0.126 nan 8.230 nan 0.000 0.490 529 E N 4.157 124.356 120.200 -0.002 0.000 2.220 529 E HA 0.125 4.475 4.350 -0.000 0.000 0.272 529 E C -0.572 176.027 176.600 -0.002 0.000 1.099 529 E CA 0.177 56.577 56.400 -0.001 0.000 0.907 529 E CB 0.416 30.116 29.700 0.000 0.000 1.022 529 E HN 0.286 nan 8.360 nan 0.000 0.428 530 R N 3.109 123.608 120.500 -0.002 0.000 2.346 530 R HA 0.372 4.712 4.340 -0.000 0.000 0.311 530 R C 0.004 176.303 176.300 -0.002 0.000 0.983 530 R CA -0.616 55.482 56.100 -0.004 0.000 0.880 530 R CB 1.367 31.664 30.300 -0.006 0.000 1.100 530 R HN 0.468 nan 8.270 nan 0.000 0.453 531 M N 3.447 123.045 119.600 -0.002 0.000 2.250 531 M HA 0.243 4.723 4.480 -0.000 0.000 0.344 531 M C -0.721 175.578 176.300 -0.002 0.000 1.150 531 M CA -0.463 54.837 55.300 0.001 0.000 1.147 531 M CB 0.764 33.367 32.600 0.004 0.000 1.498 531 M HN 0.487 nan 8.290 nan 0.000 0.461 532 L N 4.115 125.339 121.223 0.001 0.000 2.453 532 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 532 L C 1.184 178.053 176.870 -0.003 0.000 1.182 532 L CA -0.523 54.317 54.840 -0.001 0.000 0.858 532 L CB 0.770 42.831 42.059 0.002 0.000 1.120 532 L HN 0.715 nan 8.230 nan 0.000 0.474 533 V N 1.587 121.495 119.914 -0.009 0.000 2.332 533 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 533 V C 2.328 178.417 176.094 -0.009 0.000 1.055 533 V CA 2.180 64.469 62.300 -0.017 0.000 1.038 533 V CB -0.585 31.222 31.823 -0.027 0.000 0.651 533 V HN 1.089 nan 8.190 nan 0.000 0.450 534 S N 0.127 115.827 115.700 -0.001 0.000 2.370 534 S HA -0.300 4.170 4.470 -0.000 0.000 0.226 534 S C 1.955 176.568 174.600 0.021 0.000 1.033 534 S CA 1.715 59.920 58.200 0.009 0.000 1.011 534 S CB -0.473 62.733 63.200 0.010 0.000 0.852 534 S HN 0.592 nan 8.310 nan 0.000 0.457 535 K N 0.448 120.860 120.400 0.019 0.000 2.032 535 K HA -0.028 4.292 4.320 -0.000 0.000 0.209 535 K C 2.420 179.045 176.600 0.041 0.000 1.048 535 K CA 1.703 58.007 56.287 0.028 0.000 0.927 535 K CB -0.631 31.881 32.500 0.020 0.000 0.712 535 K HN 0.481 nan 8.250 nan 0.000 0.441 536 C N 0.004 119.323 119.300 0.032 0.000 2.440 536 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 536 C C 2.794 177.831 174.990 0.079 0.000 1.295 536 C CA 0.149 59.194 59.018 0.044 0.000 1.738 536 C CB -0.821 26.923 27.740 0.006 0.000 1.987 536 C HN 0.607 nan 8.230 nan 0.000 0.492 537 C N 0.594 119.924 119.300 0.050 0.000 2.440 537 C HA -0.084 4.376 4.460 -0.000 0.000 0.278 537 C C 2.527 177.604 174.990 0.144 0.000 1.295 537 C CA 0.921 59.984 59.018 0.075 0.000 1.738 537 C CB -1.350 26.404 27.740 0.024 0.000 1.987 537 C HN 0.635 nan 8.230 nan 0.000 0.492 538 E N 0.872 121.133 120.200 0.101 0.000 2.072 538 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 538 E C 2.044 178.713 176.600 0.115 0.000 0.985 538 E CA 1.084 57.541 56.400 0.094 0.000 0.801 538 E CB -0.169 29.568 29.700 0.061 0.000 0.750 538 E HN 0.658 nan 8.360 nan 0.000 0.452 539 E N 0.093 120.365 120.200 0.121 0.000 2.110 539 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 539 E C 1.746 178.451 176.600 0.175 0.000 0.988 539 E CA 0.714 57.189 56.400 0.125 0.000 0.804 539 E CB -0.107 29.657 29.700 0.106 0.000 0.745 539 E HN 0.180 nan 8.360 nan 0.000 0.458 540 F N 1.711 121.692 119.950 0.052 0.000 2.084 540 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 540 F C 2.495 178.357 175.800 0.102 0.000 1.111 540 F CA 1.487 59.523 58.000 0.060 0.000 1.224 540 F CB -0.002 39.010 39.000 0.021 0.000 0.991 540 F HN -0.220 nan 8.300 nan 0.000 0.471 541 R N 0.399 121.054 120.500 0.258 0.000 2.094 541 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 541 R C 1.884 178.211 176.300 0.045 0.000 1.137 541 R CA 2.403 58.589 56.100 0.145 0.000 0.943 541 R CB -0.710 29.672 30.300 0.136 0.000 0.850 541 R HN 0.258 nan 8.270 nan 0.000 0.433 542 D N -0.518 119.917 120.400 0.058 0.000 2.092 542 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 542 D C 1.618 177.912 176.300 -0.009 0.000 0.994 542 D CA 1.459 55.474 54.000 0.025 0.000 0.828 542 D CB -0.665 40.160 40.800 0.042 0.000 0.963 542 D HN 0.311 nan 8.370 nan 0.000 0.450 543 Y N 1.552 121.789 120.300 -0.106 0.000 2.081 543 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 543 Y C 2.216 178.011 175.900 -0.175 0.000 1.163 543 Y CA 1.497 59.512 58.100 -0.142 0.000 1.135 543 Y CB -0.474 37.870 38.460 -0.194 0.000 0.970 543 Y HN -0.158 nan 8.280 nan 0.000 0.498 544 V N 0.711 120.582 119.914 -0.071 0.000 2.490 544 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 544 V C 2.348 178.363 176.094 -0.132 0.000 1.061 544 V CA 2.079 64.302 62.300 -0.128 0.000 1.064 544 V CB -0.585 31.136 31.823 -0.168 0.000 0.670 544 V HN 0.405 nan 8.190 nan 0.000 0.461 545 E N 0.858 120.999 120.200 -0.098 0.000 2.047 545 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 545 E C 1.719 178.259 176.600 -0.100 0.000 0.987 545 E CA 1.080 57.436 56.400 -0.073 0.000 0.799 545 E CB -0.290 29.387 29.700 -0.038 0.000 0.752 545 E HN 0.777 nan 8.360 nan 0.000 0.449 546 E N 0.691 120.806 120.200 -0.142 0.000 2.351 546 E HA 0.121 4.471 4.350 -0.000 0.000 0.236 546 E C 0.792 177.266 176.600 -0.211 0.000 1.341 546 E CA 0.086 56.397 56.400 -0.149 0.000 1.579 546 E CB 0.599 30.217 29.700 -0.135 0.000 1.393 546 E HN -0.054 nan 8.360 nan 0.000 0.438 547 R N -0.561 119.818 120.500 -0.200 0.000 2.851 547 R HA 0.135 4.475 4.340 -0.000 0.000 0.177 547 R C 1.665 177.894 176.300 -0.118 0.000 0.888 547 R CA 0.615 56.589 56.100 -0.210 0.000 1.326 547 R CB -0.279 29.812 30.300 -0.348 0.000 1.668 547 R HN 0.017 nan 8.270 nan 0.000 0.575 548 S N 0.493 116.138 115.700 -0.092 0.000 2.488 548 S HA -0.100 4.370 4.470 -0.000 0.000 0.246 548 S C 1.628 176.204 174.600 -0.040 0.000 0.992 548 S CA 1.183 59.352 58.200 -0.051 0.000 0.963 548 S CB -0.392 62.786 63.200 -0.036 0.000 0.754 548 S HN 0.585 nan 8.310 nan 0.000 0.519 549 G N 1.682 110.452 108.800 -0.050 0.000 2.552 549 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 549 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 549 G C 1.043 175.926 174.900 -0.028 0.000 1.240 549 G CA 0.469 45.547 45.100 -0.038 0.000 0.796 549 G HN 0.431 nan 8.290 nan 0.000 0.568 550 E N 1.052 121.233 120.200 -0.032 0.000 2.403 550 E HA 0.000 4.350 4.350 -0.000 0.000 0.187 550 E C -0.178 176.414 176.600 -0.014 0.000 1.073 550 E CA -0.283 56.105 56.400 -0.021 0.000 0.888 550 E CB -0.011 29.675 29.700 -0.023 0.000 1.035 550 E HN 0.277 nan 8.360 nan 0.000 0.471 551 D N 1.427 121.818 120.400 -0.015 0.000 2.346 551 D HA -0.002 4.638 4.640 -0.000 0.000 0.267 551 D C -1.759 174.542 176.300 0.003 0.000 1.320 551 D CA -1.876 52.121 54.000 -0.005 0.000 0.951 551 D CB 1.311 42.108 40.800 -0.006 0.000 1.079 551 D HN -0.022 nan 8.370 nan 0.000 0.509 552 P HA -0.155 nan 4.420 nan 0.000 0.214 552 P C 1.664 178.972 177.300 0.015 0.000 1.163 552 P CA 0.938 64.047 63.100 0.016 0.000 0.889 552 P CB 0.180 31.896 31.700 0.028 0.000 0.790 553 L N -1.793 119.438 121.223 0.013 0.000 2.450 553 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 553 L C 2.041 178.916 176.870 0.007 0.000 1.149 553 L CA 0.822 55.668 54.840 0.009 0.000 0.816 553 L CB -0.477 41.586 42.059 0.007 0.000 0.932 553 L HN -0.069 nan 8.230 nan 0.000 0.449 554 V N -0.061 119.857 119.914 0.007 0.000 2.521 554 V HA -0.127 3.993 4.120 -0.000 0.000 0.239 554 V C 2.081 178.177 176.094 0.004 0.000 1.053 554 V CA 1.406 63.710 62.300 0.006 0.000 1.073 554 V CB -0.019 31.807 31.823 0.004 0.000 0.746 554 V HN 0.498 nan 8.190 nan 0.000 0.476 555 K N 0.642 121.044 120.400 0.003 0.000 2.404 555 K HA 0.432 4.752 4.320 -0.000 0.000 0.194 555 K C 0.972 177.576 176.600 0.006 0.000 1.023 555 K CA 0.776 57.065 56.287 0.003 0.000 1.094 555 K CB 0.388 32.888 32.500 -0.000 0.000 0.841 555 K HN 0.437 nan 8.250 nan 0.000 0.523 556 G N 1.188 109.993 108.800 0.009 0.000 2.750 556 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 556 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 556 G C -0.888 174.022 174.900 0.016 0.000 1.367 556 G CA -0.146 44.961 45.100 0.012 0.000 0.871 556 G HN 0.440 nan 8.290 nan 0.000 0.560 557 I N 0.506 121.088 120.570 0.020 0.000 2.785 557 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 557 I C -2.115 174.016 176.117 0.022 0.000 1.446 557 I CA -2.061 59.252 61.300 0.022 0.000 1.028 557 I CB 2.412 40.431 38.000 0.032 0.000 1.349 557 I HN 0.732 nan 8.210 nan 0.000 0.438 558 P HA 0.148 nan 4.420 nan 0.000 0.271 558 P C 0.245 177.557 177.300 0.020 0.000 1.216 558 P CA -0.053 63.056 63.100 0.015 0.000 0.776 558 P CB 0.753 32.459 31.700 0.010 0.000 0.881 559 E N 2.406 122.618 120.200 0.020 0.000 2.086 559 E HA -0.336 4.014 4.350 -0.000 0.000 0.200 559 E C 0.892 177.503 176.600 0.018 0.000 1.012 559 E CA 2.159 58.574 56.400 0.024 0.000 0.812 559 E CB -0.903 28.810 29.700 0.020 0.000 0.743 559 E HN 0.606 nan 8.360 nan 0.000 0.453 560 D N 0.928 121.335 120.400 0.011 0.000 2.265 560 D HA -0.175 4.464 4.640 -0.000 0.000 0.208 560 D C 1.608 177.909 176.300 0.001 0.000 0.977 560 D CA 1.250 55.252 54.000 0.005 0.000 0.871 560 D CB -0.040 40.761 40.800 0.002 0.000 0.925 560 D HN 0.257 nan 8.370 nan 0.000 0.485 561 K N -0.693 119.711 120.400 0.006 0.000 2.360 561 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 561 K C 0.383 176.989 176.600 0.009 0.000 1.049 561 K CA -0.390 55.899 56.287 0.003 0.000 1.049 561 K CB 0.194 32.698 32.500 0.006 0.000 0.881 561 K HN 0.026 nan 8.250 nan 0.000 0.542 562 N N 2.741 121.456 118.700 0.025 0.000 2.438 562 N HA 0.006 4.746 4.740 -0.000 0.000 0.267 562 N C -2.127 173.399 175.510 0.027 0.000 1.222 562 N CA -1.356 51.727 53.050 0.056 0.000 0.930 562 N CB 1.250 39.784 38.487 0.079 0.000 1.083 562 N HN -0.135 nan 8.380 nan 0.000 0.476 563 P HA -0.087 nan 4.420 nan 0.000 0.218 563 P C -0.214 176.856 177.300 -0.382 0.000 1.146 563 P CA 1.280 64.249 63.100 -0.219 0.000 0.813 563 P CB 0.029 31.550 31.700 -0.298 0.000 0.778 564 F N -0.045 119.906 119.950 0.001 0.000 2.732 564 F HA 0.203 4.730 4.527 -0.000 0.000 0.312 564 F C 1.480 177.281 175.800 0.001 0.000 1.240 564 F CA -0.695 57.306 58.000 0.001 0.000 1.211 564 F CB -0.316 38.686 39.000 0.002 0.000 1.331 564 F HN -0.113 nan 8.300 nan 0.000 0.537 565 K N -0.857 119.589 120.400 0.077 0.000 2.958 565 K HA 0.685 5.005 4.320 -0.000 0.000 0.304 565 K C 1.184 177.811 176.600 0.045 0.000 0.995 565 K CA 0.151 56.471 56.287 0.055 0.000 1.492 565 K CB -0.367 32.145 32.500 0.020 0.000 1.842 565 K HN 0.162 nan 8.250 nan 0.000 0.725 566 E N -0.131 120.083 120.200 0.024 0.000 3.388 566 E HA 0.387 4.737 4.350 -0.000 0.000 0.390 566 E C 1.776 178.381 176.600 0.010 0.000 0.432 566 E CA 0.656 57.067 56.400 0.020 0.000 2.109 566 E CB -1.244 28.465 29.700 0.015 0.000 2.195 566 E HN 0.558 nan 8.360 nan 0.000 0.488 567 L N -1.694 119.531 121.223 0.004 0.000 2.885 567 L HA 0.739 5.079 4.340 -0.000 0.000 0.251 567 L C 2.084 178.950 176.870 -0.007 0.000 1.071 567 L CA 1.101 55.940 54.840 -0.002 0.000 0.956 567 L CB -1.333 40.727 42.059 0.001 0.000 1.483 567 L HN 0.784 nan 8.230 nan 0.000 0.525 568 K N 0.000 120.397 120.400 -0.004 0.000 0.000 568 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 568 K CA 0.000 56.283 56.287 -0.006 0.000 0.000 568 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 568 K HN 0.000 nan 8.250 nan 0.000 0.000