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 1qoh_1_O DATA FIRST_RESID 501 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 0.000 501 A C 0.000 177.531 177.584 -0.089 0.000 0.000 501 A CA 0.000 52.003 52.037 -0.057 0.000 0.000 501 A CB 0.000 18.974 19.000 -0.042 0.000 0.000 504 c N 0.902 119.385 118.600 -0.195 0.000 2.432 504 c HA 0.400 4.970 4.570 0.000 0.000 0.277 504 c C 1.301 175.302 174.090 -0.148 0.000 1.249 504 c CA 0.951 57.172 56.329 -0.180 0.000 1.725 504 c CB -0.653 41.661 42.510 -0.327 0.000 2.028 504 c HN 0.670 nan 8.230 nan 0.000 0.477 505 A N -0.739 121.928 122.820 -0.254 0.000 2.587 505 A HA 0.745 5.065 4.320 0.000 0.000 0.293 505 A C -0.926 176.549 177.584 -0.181 0.000 1.087 505 A CA -0.467 51.477 52.037 -0.154 0.000 0.692 505 A CB 1.178 20.131 19.000 -0.079 0.000 1.291 505 A HN 0.339 nan 8.150 nan 0.000 0.407 506 K N 0.563 120.892 120.400 -0.118 0.000 2.588 506 K HA 0.586 4.906 4.320 0.000 0.000 0.250 506 K C -0.364 176.189 176.600 -0.079 0.000 0.972 506 K CA 0.300 56.518 56.287 -0.115 0.000 0.821 506 K CB 1.718 34.160 32.500 -0.096 0.000 1.249 506 K HN 1.999 nan 8.250 nan 0.000 0.442 507 G N 2.329 111.081 108.800 -0.079 0.000 2.323 507 G HA2 0.130 4.090 3.960 0.000 0.000 0.291 507 G HA3 0.130 4.090 3.960 0.000 0.000 0.291 507 G C -1.689 173.186 174.900 -0.041 0.000 1.278 507 G CA -0.883 44.188 45.100 -0.049 0.000 0.860 507 G HN 0.312 nan 8.290 nan 0.000 0.504 508 K N -0.138 120.250 120.400 -0.021 0.000 2.126 508 K HA 0.495 4.815 4.320 0.000 0.000 0.257 508 K C 0.164 176.755 176.600 -0.014 0.000 1.007 508 K CA -0.498 55.787 56.287 -0.003 0.000 0.928 508 K CB 1.247 33.755 32.500 0.012 0.000 1.013 508 K HN 0.424 nan 8.250 nan 0.000 0.473 509 I N 2.067 122.639 120.570 0.004 0.000 2.379 509 I HA -0.016 4.154 4.170 0.000 0.000 0.290 509 I C 1.810 177.928 176.117 0.000 0.000 1.063 509 I CA 0.130 61.422 61.300 -0.012 0.000 1.351 509 I CB 0.677 38.699 38.000 0.037 0.000 1.410 509 I HN 0.667 nan 8.210 nan 0.000 0.505 510 E N 6.482 126.654 120.200 -0.047 0.000 2.047 510 E HA -0.127 4.223 4.350 0.000 0.000 0.191 510 E C -0.250 176.433 176.600 0.138 0.000 0.987 510 E CA 1.185 57.595 56.400 0.017 0.000 0.799 510 E CB 0.400 30.087 29.700 -0.021 0.000 0.752 510 E HN 0.551 nan 8.360 nan 0.000 0.449 511 F N -1.713 118.250 119.950 0.023 0.000 2.773 511 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 511 F C -1.223 174.574 175.800 -0.005 0.000 1.160 511 F CA -1.024 56.985 58.000 0.016 0.000 0.920 511 F CB 0.906 39.908 39.000 0.004 0.000 1.323 511 F HN -0.171 nan 8.300 nan 0.000 0.457 512 S N 0.785 116.718 115.700 0.388 0.000 2.627 512 S HA 0.815 5.285 4.470 0.000 0.000 0.283 512 S C -1.606 173.058 174.600 0.106 0.000 1.127 512 S CA -0.905 57.331 58.200 0.060 0.000 0.863 512 S CB 2.409 65.606 63.200 -0.006 0.000 1.121 512 S HN 1.088 nan 8.310 nan 0.000 0.479 513 K N 0.585 120.836 120.400 -0.248 0.000 2.550 513 K HA 0.368 4.688 4.320 0.000 0.000 0.252 513 K C -2.311 174.222 176.600 -0.112 0.000 0.943 513 K CA -0.634 55.622 56.287 -0.052 0.000 0.806 513 K CB 1.763 34.321 32.500 0.098 0.000 1.289 513 K HN 0.768 nan 8.250 nan 0.000 0.435 514 Y N 4.113 124.439 120.300 0.043 0.000 2.327 514 Y HA 0.368 4.918 4.550 0.000 0.000 0.336 514 Y C -0.549 175.429 175.900 0.131 0.000 1.035 514 Y CA -0.280 57.955 58.100 0.225 0.000 1.165 514 Y CB 0.840 39.497 38.460 0.328 0.000 1.181 514 Y HN 0.558 nan 8.280 nan 0.000 0.494 515 N N 4.529 123.172 118.700 -0.094 0.000 2.489 515 N HA 0.057 4.797 4.740 0.000 0.000 0.284 515 N C 0.721 176.195 175.510 -0.060 0.000 1.158 515 N CA -0.370 52.649 53.050 -0.051 0.000 0.965 515 N CB 1.322 39.754 38.487 -0.092 0.000 1.195 515 N HN 0.879 nan 8.380 nan 0.000 0.506 516 E N 0.377 120.590 120.200 0.022 0.000 2.160 516 E HA -0.213 4.137 4.350 0.000 0.000 0.195 516 E C -0.035 176.568 176.600 0.006 0.000 0.991 516 E CA 1.308 57.740 56.400 0.053 0.000 0.810 516 E CB 0.099 29.821 29.700 0.037 0.000 0.742 516 E HN 0.567 nan 8.360 nan 0.000 0.466 517 D N -0.568 119.797 120.400 -0.059 0.000 2.336 517 D HA -0.084 4.556 4.640 0.000 0.000 0.229 517 D C 0.002 176.257 176.300 -0.075 0.000 1.061 517 D CA 0.141 54.101 54.000 -0.067 0.000 0.875 517 D CB -0.103 40.633 40.800 -0.106 0.000 0.904 517 D HN 0.107 nan 8.370 nan 0.000 0.525 518 N N -0.708 117.904 118.700 -0.145 0.000 2.925 518 N HA -0.143 4.597 4.740 0.000 0.000 0.244 518 N C -0.414 174.976 175.510 -0.201 0.000 1.000 518 N CA 1.331 54.241 53.050 -0.233 0.000 0.895 518 N CB -2.159 36.334 38.487 0.011 0.000 1.119 518 N HN 0.623 nan 8.380 nan 0.000 0.569 519 T N -2.293 112.172 114.554 -0.150 0.000 2.902 519 T HA 0.654 5.004 4.350 0.000 0.000 0.280 519 T C -0.212 174.530 174.700 0.069 0.000 0.992 519 T CA -0.650 61.477 62.100 0.044 0.000 1.015 519 T CB 1.909 70.824 68.868 0.079 0.000 1.044 519 T HN 0.119 nan 8.240 nan 0.000 0.520 520 F N 0.759 120.744 119.950 0.059 0.000 2.507 520 F HA 0.572 5.099 4.527 0.000 0.000 0.325 520 F C -0.263 175.683 175.800 0.243 0.000 1.116 520 F CA -0.496 57.569 58.000 0.107 0.000 0.930 520 F CB 2.068 41.139 39.000 0.118 0.000 1.146 520 F HN 0.731 nan 8.300 nan 0.000 0.447 521 T N 5.552 119.977 114.554 -0.215 0.000 2.823 521 T HA 0.657 5.007 4.350 0.000 0.000 0.279 521 T C -0.950 173.624 174.700 -0.209 0.000 0.998 521 T CA -0.579 61.509 62.100 -0.019 0.000 0.994 521 T CB 1.451 70.358 68.868 0.065 0.000 0.960 521 T HN 0.546 nan 8.240 nan 0.000 0.448 522 V N 0.530 120.423 119.914 -0.035 0.000 2.876 522 V HA 0.760 4.880 4.120 0.000 0.000 0.312 522 V C -0.803 175.137 176.094 -0.256 0.000 1.085 522 V CA -1.202 61.010 62.300 -0.148 0.000 0.945 522 V CB 2.038 33.877 31.823 0.027 0.000 1.017 522 V HN 0.803 nan 8.190 nan 0.000 0.428 523 K N 2.653 122.742 120.400 -0.517 0.000 2.339 523 K HA 0.771 5.091 4.320 0.000 0.000 0.264 523 K C -1.705 174.746 176.600 -0.248 0.000 0.986 523 K CA -0.524 55.466 56.287 -0.495 0.000 0.866 523 K CB 1.787 33.703 32.500 -0.973 0.000 1.103 523 K HN 0.762 nan 8.250 nan 0.000 0.441 524 V N 3.048 122.903 119.914 -0.098 0.000 2.531 524 V HA 0.219 4.339 4.120 0.000 0.000 0.301 524 V C -0.129 175.959 176.094 -0.009 0.000 1.034 524 V CA -0.847 61.419 62.300 -0.056 0.000 0.865 524 V CB 1.515 33.292 31.823 -0.077 0.000 0.995 524 V HN 0.975 nan 8.190 nan 0.000 0.424 525 S N 3.667 119.351 115.700 -0.025 0.000 3.706 525 S HA -0.181 4.289 4.470 0.000 0.000 0.363 525 S C 1.458 176.052 174.600 -0.010 0.000 0.999 525 S CA 1.405 59.599 58.200 -0.011 0.000 1.143 525 S CB -1.300 61.898 63.200 -0.003 0.000 0.902 525 S HN 2.332 nan 8.310 nan 0.000 0.476 526 G N -0.068 108.717 108.800 -0.025 0.000 2.220 526 G HA2 -0.345 3.615 3.960 0.000 0.000 0.269 526 G HA3 -0.345 3.615 3.960 0.000 0.000 0.269 526 G C -0.011 174.855 174.900 -0.058 0.000 0.977 526 G CA 0.804 45.888 45.100 -0.027 0.000 0.634 526 G HN 0.748 nan 8.290 nan 0.000 0.539 527 R N 0.440 120.891 120.500 -0.081 0.000 2.664 527 R HA 0.565 4.905 4.340 0.000 0.000 0.286 527 R C -0.426 175.670 176.300 -0.340 0.000 0.967 527 R CA -0.698 55.276 56.100 -0.209 0.000 0.933 527 R CB 1.382 31.551 30.300 -0.218 0.000 1.146 527 R HN 0.377 nan 8.270 nan 0.000 0.468 528 E N 1.859 121.794 120.200 -0.442 0.000 2.204 528 E HA 0.314 4.664 4.350 0.000 0.000 0.276 528 E C -1.202 175.083 176.600 -0.525 0.000 0.974 528 E CA -0.443 55.751 56.400 -0.344 0.000 0.815 528 E CB 1.445 31.065 29.700 -0.133 0.000 1.119 528 E HN 0.369 nan 8.360 nan 0.000 0.393 529 Y N 1.346 121.673 120.300 0.045 0.000 2.534 529 Y HA 0.410 4.960 4.550 0.000 0.000 0.345 529 Y C -0.495 175.624 175.900 0.365 0.000 1.031 529 Y CA -1.084 57.099 58.100 0.139 0.000 1.022 529 Y CB 1.361 39.782 38.460 -0.066 0.000 1.292 529 Y HN 0.528 nan 8.280 nan 0.000 0.459 530 W N 0.207 121.786 121.300 0.466 0.000 2.929 530 W HA 0.851 5.511 4.660 -0.000 0.000 0.345 530 W C -1.604 174.925 176.519 0.016 0.000 1.151 530 W CA -1.184 56.315 57.345 0.258 0.000 1.111 530 W CB 1.542 31.065 29.460 0.105 0.000 1.449 530 W HN 0.590 nan 8.180 nan 0.000 0.572 531 T N 0.517 115.110 114.554 0.066 0.000 2.889 531 T HA 0.230 4.580 4.350 0.000 0.000 0.315 531 T C -0.371 174.403 174.700 0.124 0.000 1.291 531 T CA -0.445 61.443 62.100 -0.353 0.000 1.028 531 T CB 1.025 69.363 68.868 -0.883 0.000 1.235 531 T HN 0.529 nan 8.240 nan 0.000 0.491 532 N N 1.467 120.221 118.700 0.090 0.000 2.187 532 N HA 0.175 4.915 4.740 0.000 0.000 0.212 532 N C 0.056 175.642 175.510 0.128 0.000 1.152 532 N CA -0.468 52.690 53.050 0.181 0.000 0.872 532 N CB 0.347 38.972 38.487 0.230 0.000 1.025 532 N HN 0.218 nan 8.380 nan 0.000 0.514 533 R N 1.136 121.661 120.500 0.042 0.000 2.272 533 R HA -0.008 4.332 4.340 0.000 0.000 0.334 533 R C 0.625 177.017 176.300 0.154 0.000 1.117 533 R CA -0.351 55.793 56.100 0.073 0.000 0.966 533 R CB -0.385 29.904 30.300 -0.019 0.000 1.049 533 R HN 0.465 nan 8.270 nan 0.000 0.477 534 W N 4.732 126.024 121.300 -0.014 0.000 2.262 534 W HA -0.414 4.246 4.660 -0.000 0.000 0.331 534 W C 0.531 177.037 176.519 -0.021 0.000 1.315 534 W CA 2.388 59.729 57.345 -0.007 0.000 1.302 534 W CB 0.069 29.531 29.460 0.003 0.000 1.128 534 W HN 0.557 nan 8.180 nan 0.000 0.482 535 N N 0.496 119.179 118.700 -0.029 0.000 2.223 535 N HA -0.191 4.549 4.740 0.000 0.000 0.185 535 N C 1.770 177.175 175.510 -0.176 0.000 1.016 535 N CA 1.939 54.890 53.050 -0.165 0.000 0.863 535 N CB -1.051 37.432 38.487 -0.007 0.000 0.983 535 N HN 0.235 nan 8.380 nan 0.000 0.429 536 L N 0.611 121.779 121.223 -0.092 0.000 2.141 536 L HA -0.176 4.164 4.340 0.000 0.000 0.209 536 L C 2.278 179.055 176.870 -0.154 0.000 1.094 536 L CA 1.045 55.864 54.840 -0.034 0.000 0.763 536 L CB -0.423 41.663 42.059 0.045 0.000 0.908 536 L HN 0.283 nan 8.230 nan 0.000 0.437 537 Q N 0.081 119.665 119.800 -0.361 0.000 2.012 537 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 537 Q C -0.463 175.221 176.000 -0.526 0.000 1.009 537 Q CA 2.458 57.839 55.803 -0.703 0.000 0.866 537 Q CB -1.182 27.119 28.738 -0.729 0.000 0.945 537 Q HN 0.447 nan 8.270 nan 0.000 0.414 538 P HA -0.149 nan 4.420 nan 0.000 0.217 538 P C 1.280 178.480 177.300 -0.167 0.000 1.151 538 P CA 1.258 64.206 63.100 -0.253 0.000 0.828 538 P CB -0.094 31.457 31.700 -0.248 0.000 0.788 539 L N -1.017 120.113 121.223 -0.156 0.000 2.046 539 L HA -0.144 4.196 4.340 0.000 0.000 0.208 539 L C 2.861 179.738 176.870 0.010 0.000 1.077 539 L CA 1.298 56.049 54.840 -0.149 0.000 0.747 539 L CB -1.014 40.958 42.059 -0.144 0.000 0.896 539 L HN -0.087 nan 8.230 nan 0.000 0.432 540 L N -0.679 120.628 121.223 0.139 0.000 2.056 540 L HA -0.217 4.123 4.340 0.000 0.000 0.207 540 L C 2.737 179.739 176.870 0.220 0.000 1.078 540 L CA 1.181 56.199 54.840 0.297 0.000 0.749 540 L CB -0.453 41.833 42.059 0.378 0.000 0.901 540 L HN 0.363 nan 8.230 nan 0.000 0.433 541 Q N -0.281 119.579 119.800 0.100 0.000 2.124 541 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 541 Q C 2.264 178.312 176.000 0.080 0.000 0.977 541 Q CA 1.875 57.754 55.803 0.127 0.000 0.850 541 Q CB 0.112 28.888 28.738 0.062 0.000 0.901 541 Q HN 0.417 nan 8.270 nan 0.000 0.429 542 S N 0.531 116.241 115.700 0.017 0.000 2.368 542 S HA -0.155 4.315 4.470 0.000 0.000 0.225 542 S C 1.984 176.600 174.600 0.027 0.000 1.030 542 S CA 0.982 59.178 58.200 -0.006 0.000 0.999 542 S CB -0.361 62.796 63.200 -0.072 0.000 0.844 542 S HN 0.579 nan 8.310 nan 0.000 0.459 543 A N 1.333 124.195 122.820 0.069 0.000 1.908 543 A HA -0.232 4.088 4.320 0.000 0.000 0.218 543 A C 2.132 179.791 177.584 0.124 0.000 1.181 543 A CA 1.881 54.003 52.037 0.141 0.000 0.627 543 A CB -0.721 18.479 19.000 0.333 0.000 0.818 543 A HN 0.592 nan 8.150 nan 0.000 0.445 544 Q N -0.487 119.394 119.800 0.134 0.000 2.046 544 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 544 Q C 2.021 178.074 176.000 0.089 0.000 0.975 544 Q CA 1.356 57.230 55.803 0.118 0.000 0.836 544 Q CB -0.237 28.594 28.738 0.155 0.000 0.896 544 Q HN 0.640 nan 8.270 nan 0.000 0.428 545 L N 0.457 121.728 121.223 0.079 0.000 2.079 545 L HA -0.156 4.184 4.340 0.000 0.000 0.210 545 L C 2.369 179.263 176.870 0.041 0.000 1.081 545 L CA 1.793 56.666 54.840 0.056 0.000 0.752 545 L CB -0.328 41.756 42.059 0.041 0.000 0.896 545 L HN 0.472 nan 8.230 nan 0.000 0.433 546 T N -4.592 109.984 114.554 0.037 0.000 3.054 546 T HA 0.287 4.637 4.350 0.000 0.000 0.255 546 T C 1.252 175.972 174.700 0.035 0.000 1.035 546 T CA 0.301 62.418 62.100 0.027 0.000 0.941 546 T CB 0.683 69.559 68.868 0.014 0.000 1.026 546 T HN 0.400 nan 8.240 nan 0.000 0.533 547 G N 2.243 111.072 108.800 0.048 0.000 2.198 547 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 547 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 547 G C 0.015 174.946 174.900 0.051 0.000 1.042 547 G CA 0.265 45.394 45.100 0.048 0.000 0.791 547 G HN 0.600 nan 8.290 nan 0.000 0.502 548 M N 0.162 119.806 119.600 0.072 0.000 2.198 548 M HA 0.309 4.789 4.480 0.000 0.000 0.315 548 M C 0.850 177.192 176.300 0.070 0.000 1.134 548 M CA 0.384 55.735 55.300 0.085 0.000 1.171 548 M CB 0.357 33.045 32.600 0.147 0.000 1.413 548 M HN 0.094 nan 8.290 nan 0.000 0.467 549 T N 2.287 116.871 114.554 0.049 0.000 2.749 549 T HA 0.436 4.786 4.350 0.000 0.000 0.295 549 T C -0.216 174.473 174.700 -0.020 0.000 0.936 549 T CA -0.736 61.368 62.100 0.007 0.000 1.060 549 T CB 0.258 69.123 68.868 -0.005 0.000 0.904 549 T HN 0.518 nan 8.240 nan 0.000 0.500 550 V N 1.682 121.547 119.914 -0.081 0.000 2.881 550 V HA 0.865 4.985 4.120 0.000 0.000 0.316 550 V C -0.184 175.763 176.094 -0.245 0.000 1.070 550 V CA -0.707 61.464 62.300 -0.214 0.000 0.976 550 V CB 2.060 33.725 31.823 -0.262 0.000 1.038 550 V HN 0.750 nan 8.190 nan 0.000 0.446 551 T N 5.493 119.852 114.554 -0.325 0.000 2.892 551 T HA 0.524 4.874 4.350 0.000 0.000 0.311 551 T C -0.395 174.067 174.700 -0.396 0.000 1.033 551 T CA -0.199 61.723 62.100 -0.296 0.000 0.991 551 T CB 0.641 69.380 68.868 -0.215 0.000 0.981 551 T HN 0.593 nan 8.240 nan 0.000 0.457 552 I N 4.425 124.692 120.570 -0.506 0.000 2.452 552 I HA 0.300 4.470 4.170 0.000 0.000 0.287 552 I C 0.300 176.117 176.117 -0.501 0.000 1.079 552 I CA -0.423 60.446 61.300 -0.718 0.000 1.387 552 I CB -0.020 37.282 38.000 -1.164 0.000 1.404 552 I HN 0.594 nan 8.210 nan 0.000 0.522 553 I N 5.502 125.867 120.570 -0.341 0.000 2.406 553 I HA 0.452 4.622 4.170 0.000 0.000 0.290 553 I C 0.262 176.302 176.117 -0.129 0.000 0.999 553 I CA -0.076 61.103 61.300 -0.201 0.000 1.124 553 I CB 1.848 39.769 38.000 -0.131 0.000 1.289 553 I HN 0.629 nan 8.210 nan 0.000 0.441 554 S N 3.557 119.188 115.700 -0.116 0.000 2.655 554 S HA 0.333 4.803 4.470 0.000 0.000 0.266 554 S C -0.064 174.509 174.600 -0.044 0.000 1.149 554 S CA -0.667 57.496 58.200 -0.062 0.000 0.818 554 S CB 1.373 64.543 63.200 -0.051 0.000 1.130 554 S HN 0.723 nan 8.310 nan 0.000 0.476 555 N N -0.127 118.561 118.700 -0.021 0.000 2.368 555 N HA 0.061 4.801 4.740 0.000 0.000 0.176 555 N C -0.105 175.409 175.510 0.006 0.000 1.021 555 N CA 0.976 54.021 53.050 -0.009 0.000 0.888 555 N CB 0.173 38.658 38.487 -0.004 0.000 0.995 555 N HN 0.689 nan 8.380 nan 0.000 0.437 556 T N -1.787 112.780 114.554 0.022 0.000 2.772 556 T HA 0.362 4.712 4.350 0.000 0.000 0.288 556 T C 0.265 175.017 174.700 0.088 0.000 0.994 556 T CA -0.813 61.316 62.100 0.049 0.000 0.951 556 T CB 1.232 70.136 68.868 0.059 0.000 0.933 556 T HN 0.053 nan 8.240 nan 0.000 0.447 557 c N 3.014 121.669 118.600 0.092 0.000 2.855 557 c HA 0.325 4.895 4.570 0.000 0.000 0.279 557 c C 1.510 175.727 174.090 0.213 0.000 1.270 557 c CA -0.551 55.880 56.329 0.169 0.000 1.702 557 c CB -1.815 40.741 42.510 0.077 0.000 1.949 557 c HN 1.001 nan 8.230 nan 0.000 0.618 558 S N 0.643 116.413 115.700 0.116 0.000 2.564 558 S HA 0.278 4.748 4.470 0.000 0.000 0.278 558 S C 0.104 174.668 174.600 -0.061 0.000 1.333 558 S CA -0.096 58.126 58.200 0.036 0.000 1.048 558 S CB 0.846 64.064 63.200 0.030 0.000 0.900 558 S HN 0.401 nan 8.310 nan 0.000 0.505 559 S N 2.081 117.684 115.700 -0.161 0.000 2.573 559 S HA 0.388 4.858 4.470 0.000 0.000 0.297 559 S C 1.569 176.075 174.600 -0.157 0.000 1.280 559 S CA 0.894 58.908 58.200 -0.311 0.000 1.061 559 S CB -0.780 62.296 63.200 -0.206 0.000 0.812 559 S HN 2.232 nan 8.310 nan 0.000 0.500 560 G N 3.155 111.864 108.800 -0.151 0.000 2.175 560 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 560 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 560 G C 0.193 175.267 174.900 0.292 0.000 0.982 560 G CA 0.195 45.351 45.100 0.092 0.000 0.641 560 G HN 0.926 nan 8.290 nan 0.000 0.527 561 S N 0.336 116.134 115.700 0.162 0.000 2.601 561 S HA 0.617 5.087 4.470 0.000 0.000 0.271 561 S C 0.926 175.477 174.600 -0.081 0.000 1.305 561 S CA 0.122 58.438 58.200 0.193 0.000 1.022 561 S CB 1.541 64.852 63.200 0.185 0.000 0.940 561 S HN 1.220 nan 8.310 nan 0.000 0.525 562 G N 0.476 109.017 108.800 -0.431 0.000 2.504 562 G HA2 0.643 4.603 3.960 0.000 0.000 0.288 562 G HA3 0.643 4.603 3.960 0.000 0.000 0.288 562 G C -0.868 173.786 174.900 -0.410 0.000 1.182 562 G CA -0.583 43.794 45.100 -1.206 0.000 0.894 562 G HN 0.610 nan 8.290 nan 0.000 0.521 563 F N -2.020 117.596 119.950 -0.557 0.000 2.678 563 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 563 F C -0.108 175.556 175.800 -0.228 0.000 1.118 563 F CA -1.034 56.779 58.000 -0.311 0.000 0.959 563 F CB 1.768 40.597 39.000 -0.285 0.000 1.305 563 F HN 0.726 nan 8.300 nan 0.000 0.443 564 A N 1.353 124.086 122.820 -0.145 0.000 2.596 564 A HA 0.465 4.785 4.320 0.000 0.000 0.276 564 A C -0.594 176.995 177.584 0.008 0.000 0.962 564 A CA -0.032 51.901 52.037 -0.174 0.000 1.010 564 A CB -0.166 18.747 19.000 -0.145 0.000 1.220 564 A HN 0.798 nan 8.150 nan 0.000 0.549 565 E N -0.214 120.065 120.200 0.131 0.000 2.290 565 E HA 0.566 4.916 4.350 0.000 0.000 0.274 565 E C -1.971 174.660 176.600 0.052 0.000 0.889 565 E CA -0.470 55.971 56.400 0.068 0.000 0.760 565 E CB 2.626 32.333 29.700 0.012 0.000 1.206 565 E HN 0.384 nan 8.360 nan 0.000 0.419 566 V N 3.548 123.437 119.914 -0.042 0.000 2.969 566 V HA 0.407 4.527 4.120 0.000 0.000 0.304 566 V C -1.883 173.994 176.094 -0.362 0.000 1.192 566 V CA -0.451 61.695 62.300 -0.257 0.000 0.962 566 V CB 2.024 33.652 31.823 -0.324 0.000 1.045 566 V HN 0.798 nan 8.190 nan 0.000 0.428 567 Q N 4.578 124.138 119.800 -0.400 0.000 2.333 567 Q HA 0.579 4.920 4.340 0.000 0.000 0.265 567 Q C -1.908 173.884 176.000 -0.345 0.000 0.989 567 Q CA -0.573 55.072 55.803 -0.264 0.000 0.842 567 Q CB 1.442 30.100 28.738 -0.134 0.000 1.262 567 Q HN 0.705 nan 8.270 nan 0.000 0.451 568 F N 3.159 123.096 119.950 -0.022 0.000 2.405 568 F HA 0.430 4.957 4.527 0.000 0.000 0.355 568 F C 0.586 176.375 175.800 -0.019 0.000 1.121 568 F CA -0.523 57.466 58.000 -0.019 0.000 1.112 568 F CB 0.865 39.858 39.000 -0.010 0.000 1.126 568 F HN 0.486 nan 8.300 nan 0.000 0.481 569 N N 0.000 118.772 118.700 0.119 0.000 1.763 569 N HA 0.000 4.740 4.740 0.000 0.000 0.220 569 N CA 0.000 53.089 53.050 0.065 0.000 0.885 569 N CB 0.000 38.497 38.487 0.017 0.000 1.341 569 N HN 0.000 nan 8.380 nan 0.000 0.667