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 3btk_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcKARIIRYF YNAKAGLcQT FVYGGcRAKR NNFKSAEDcM DATA SEQUENCE RTcGGA 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 503 D HA 0.000 nan 4.640 nan 0.000 0.175 503 D C 0.000 176.283 176.300 -0.029 0.000 2.045 503 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 503 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 504 F N 0.623 120.600 119.950 0.044 0.000 2.451 504 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 504 F C 1.735 177.600 175.800 0.108 0.000 1.101 504 F CA 0.221 58.252 58.000 0.052 0.000 1.436 504 F CB -0.743 38.276 39.000 0.031 0.000 1.074 504 F HN 0.287 nan 8.300 nan 0.000 0.553 505 c N 1.272 119.618 118.600 -0.423 0.000 2.456 505 c HA 0.067 4.637 4.570 -0.000 0.000 0.279 505 c C 2.507 176.697 174.090 0.166 0.000 1.427 505 c CA 0.447 56.710 56.329 -0.110 0.000 1.778 505 c CB -1.508 40.807 42.510 -0.325 0.000 1.842 505 c HN 0.601 nan 8.230 nan 0.000 0.531 506 L N -0.027 121.250 121.223 0.090 0.000 2.585 506 L HA 0.125 4.465 4.340 -0.000 0.000 0.226 506 L C 0.750 177.686 176.870 0.110 0.000 1.113 506 L CA 0.397 55.309 54.840 0.120 0.000 0.876 506 L CB -0.387 41.712 42.059 0.066 0.000 1.072 506 L HN 0.272 nan 8.230 nan 0.000 0.468 507 E N 2.210 122.480 120.200 0.116 0.000 2.366 507 E HA 0.203 4.553 4.350 -0.000 0.000 0.266 507 E C -2.095 174.532 176.600 0.044 0.000 1.051 507 E CA -1.875 54.569 56.400 0.074 0.000 0.884 507 E CB 0.297 30.042 29.700 0.076 0.000 1.006 507 E HN -0.015 nan 8.360 nan 0.000 0.417 508 P HA 0.158 nan 4.420 nan 0.000 0.272 508 P C -2.399 174.723 177.300 -0.296 0.000 1.223 508 P CA -1.247 61.764 63.100 -0.150 0.000 0.784 508 P CB -0.315 31.317 31.700 -0.115 0.000 0.923 509 P HA 0.025 nan 4.420 nan 0.000 0.268 509 P C -1.151 175.852 177.300 -0.495 0.000 1.205 509 P CA 0.358 62.838 63.100 -1.034 0.000 0.771 509 P CB 0.183 30.657 31.700 -2.044 0.000 0.858 510 Y N 1.754 121.796 120.300 -0.430 0.000 2.388 510 Y HA 0.231 4.781 4.550 0.000 0.000 0.328 510 Y C 1.289 177.305 175.900 0.195 0.000 0.963 510 Y CA -0.141 57.908 58.100 -0.086 0.000 1.240 510 Y CB 1.043 39.489 38.460 -0.023 0.000 1.118 510 Y HN 0.272 nan 8.280 nan 0.000 0.484 511 T N 3.862 118.283 114.554 -0.221 0.000 2.857 511 T HA 0.232 4.582 4.350 -0.000 0.000 0.266 511 T C 0.751 175.220 174.700 -0.386 0.000 1.048 511 T CA 1.398 63.450 62.100 -0.082 0.000 1.139 511 T CB -0.757 68.067 68.868 -0.074 0.000 0.874 511 T HN 1.156 nan 8.240 nan 0.000 0.455 512 G N 1.516 109.714 108.800 -1.003 0.000 2.795 512 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.664 512 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.664 512 G C -1.878 172.834 174.900 -0.314 0.000 1.381 512 G CA -0.292 44.362 45.100 -0.743 0.000 0.853 512 G HN 0.163 nan 8.290 nan 0.000 0.545 513 P HA 0.099 nan 4.420 nan 0.000 0.225 513 P C 1.123 178.361 177.300 -0.105 0.000 1.156 513 P CA 0.961 64.009 63.100 -0.087 0.000 0.787 513 P CB 0.029 31.717 31.700 -0.020 0.000 0.802 514 c N 1.333 119.848 118.600 -0.142 0.000 2.689 514 c HA 0.155 4.725 4.570 -0.000 0.000 0.409 514 c C 1.562 175.553 174.090 -0.165 0.000 1.293 514 c CA -0.139 56.100 56.329 -0.149 0.000 2.136 514 c CB -0.271 42.132 42.510 -0.177 0.000 2.719 514 c HN 0.221 nan 8.230 nan 0.000 0.644 515 K N 1.215 121.539 120.400 -0.127 0.000 2.814 515 K HA 0.347 4.667 4.320 -0.000 0.000 0.213 515 K C 0.321 176.855 176.600 -0.111 0.000 1.113 515 K CA -0.063 56.158 56.287 -0.110 0.000 1.145 515 K CB 0.249 32.704 32.500 -0.075 0.000 0.948 515 K HN 0.734 nan 8.250 nan 0.000 0.464 516 A N 1.313 124.048 122.820 -0.141 0.000 2.272 516 A HA 0.374 4.694 4.320 -0.000 0.000 0.275 516 A C 0.016 177.525 177.584 -0.125 0.000 1.096 516 A CA -0.461 51.501 52.037 -0.125 0.000 0.822 516 A CB 0.538 19.453 19.000 -0.142 0.000 1.088 516 A HN 0.252 nan 8.150 nan 0.000 0.495 517 R N 1.539 121.986 120.500 -0.090 0.000 2.587 517 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 517 R C -1.634 174.626 176.300 -0.066 0.000 1.472 517 R CA -0.074 55.981 56.100 -0.076 0.000 1.578 517 R CB -0.265 30.003 30.300 -0.053 0.000 1.130 517 R HN 0.692 nan 8.270 nan 0.000 0.602 518 I N 4.776 125.301 120.570 -0.075 0.000 2.321 518 I HA 0.321 4.490 4.170 -0.000 0.000 0.291 518 I C 0.521 176.588 176.117 -0.084 0.000 0.998 518 I CA -0.744 60.532 61.300 -0.039 0.000 1.227 518 I CB 1.785 39.803 38.000 0.030 0.000 1.368 518 I HN 0.266 nan 8.210 nan 0.000 0.466 519 I N 7.199 127.714 120.570 -0.093 0.000 2.396 519 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 519 I C 0.439 176.432 176.117 -0.206 0.000 1.056 519 I CA -0.109 61.086 61.300 -0.175 0.000 1.365 519 I CB 0.023 37.947 38.000 -0.128 0.000 1.407 519 I HN 0.504 nan 8.210 nan 0.000 0.509 520 R N 4.842 125.091 120.500 -0.419 0.000 2.960 520 R HA 0.580 4.920 4.340 -0.000 0.000 0.249 520 R C -1.358 174.812 176.300 -0.217 0.000 1.192 520 R CA -1.114 54.815 56.100 -0.284 0.000 1.035 520 R CB 1.526 31.564 30.300 -0.438 0.000 1.234 520 R HN 0.302 nan 8.270 nan 0.000 0.493 521 Y N 0.165 120.629 120.300 0.273 0.000 2.468 521 Y HA 0.508 5.058 4.550 -0.000 0.000 0.342 521 Y C -0.051 176.333 175.900 0.805 0.000 1.021 521 Y CA -0.795 57.587 58.100 0.471 0.000 1.079 521 Y CB 1.483 40.125 38.460 0.303 0.000 1.226 521 Y HN 0.472 nan 8.280 nan 0.000 0.460 522 F N 0.113 120.457 119.950 0.656 0.000 2.613 522 F HA 0.546 5.073 4.527 -0.000 0.000 0.310 522 F C -1.865 174.179 175.800 0.407 0.000 1.085 522 F CA -1.887 56.425 58.000 0.521 0.000 0.945 522 F CB 0.819 39.906 39.000 0.146 0.000 1.298 522 F HN 0.393 nan 8.300 nan 0.000 0.455 523 Y N 3.437 123.902 120.300 0.275 0.000 2.393 523 Y HA 0.330 4.880 4.550 -0.000 0.000 0.338 523 Y C -0.261 175.641 175.900 0.002 0.000 1.029 523 Y CA -0.361 57.760 58.100 0.034 0.000 1.239 523 Y CB 0.412 38.930 38.460 0.097 0.000 1.170 523 Y HN 0.761 nan 8.280 nan 0.000 0.515 524 N N 5.143 123.381 118.700 -0.770 0.000 2.589 524 N HA 0.228 4.968 4.740 -0.000 0.000 0.232 524 N C 0.428 175.551 175.510 -0.644 0.000 1.015 524 N CA 0.429 53.202 53.050 -0.463 0.000 0.931 524 N CB 1.108 39.346 38.487 -0.416 0.000 1.150 524 N HN 0.882 nan 8.380 nan 0.000 0.512 525 A N 3.776 126.345 122.820 -0.418 0.000 1.978 525 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 525 A C 2.258 179.760 177.584 -0.136 0.000 1.170 525 A CA 2.297 54.193 52.037 -0.235 0.000 0.636 525 A CB -0.630 18.415 19.000 0.076 0.000 0.810 525 A HN 0.684 nan 8.150 nan 0.000 0.448 526 K N -0.632 119.712 120.400 -0.095 0.000 2.057 526 K HA 0.208 4.528 4.320 -0.000 0.000 0.207 526 K C 2.262 178.817 176.600 -0.075 0.000 1.049 526 K CA 1.926 58.181 56.287 -0.052 0.000 0.931 526 K CB -1.212 31.276 32.500 -0.020 0.000 0.714 526 K HN 0.945 nan 8.250 nan 0.000 0.440 527 A N -1.045 121.701 122.820 -0.124 0.000 2.132 527 A HA 0.440 4.760 4.320 -0.000 0.000 0.213 527 A C 2.153 179.655 177.584 -0.137 0.000 1.154 527 A CA 1.255 53.221 52.037 -0.117 0.000 0.753 527 A CB -0.426 18.497 19.000 -0.129 0.000 0.826 527 A HN 1.646 nan 8.150 nan 0.000 0.469 528 G N -1.283 107.388 108.800 -0.215 0.000 2.147 528 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.244 528 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.244 528 G C -0.136 174.672 174.900 -0.153 0.000 1.005 528 G CA 0.745 45.757 45.100 -0.148 0.000 0.713 528 G HN 1.564 nan 8.290 nan 0.000 0.515 529 L N -4.035 116.996 121.223 -0.321 0.000 2.600 529 L HA 0.857 5.197 4.340 -0.000 0.000 0.257 529 L C 0.117 176.810 176.870 -0.294 0.000 1.048 529 L CA -2.048 52.678 54.840 -0.191 0.000 0.869 529 L CB 0.386 42.389 42.059 -0.095 0.000 1.482 529 L HN 0.117 nan 8.230 nan 0.000 0.408 530 c N 0.924 119.466 118.600 -0.097 0.000 2.435 530 c HA 0.709 5.279 4.570 -0.000 0.000 0.375 530 c C 0.187 174.231 174.090 -0.077 0.000 1.281 530 c CA -0.151 56.138 56.329 -0.066 0.000 1.963 530 c CB 0.092 42.660 42.510 0.098 0.000 2.490 530 c HN 0.737 nan 8.230 nan 0.000 0.557 531 Q N 0.808 120.411 119.800 -0.329 0.000 2.496 531 Q HA 0.555 4.895 4.340 -0.000 0.000 0.286 531 Q C -0.297 175.641 176.000 -0.104 0.000 1.103 531 Q CA -0.470 55.189 55.803 -0.240 0.000 0.813 531 Q CB 2.176 30.690 28.738 -0.372 0.000 1.444 531 Q HN 0.802 nan 8.270 nan 0.000 0.443 532 T N -1.206 113.303 114.554 -0.075 0.000 2.922 532 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 532 T C -0.387 174.506 174.700 0.322 0.000 1.005 532 T CA -0.495 61.528 62.100 -0.128 0.000 1.061 532 T CB 0.431 69.111 68.868 -0.312 0.000 1.007 532 T HN 0.506 nan 8.240 nan 0.000 0.502 533 F N -1.020 118.982 119.950 0.087 0.000 2.713 533 F HA 0.696 5.223 4.527 -0.000 0.000 0.311 533 F C -1.830 173.998 175.800 0.047 0.000 1.141 533 F CA -1.714 56.344 58.000 0.096 0.000 0.939 533 F CB 0.790 39.838 39.000 0.080 0.000 1.325 533 F HN 0.446 nan 8.300 nan 0.000 0.453 534 V N 2.967 122.910 119.914 0.049 0.000 2.406 534 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 534 V C -1.038 175.037 176.094 -0.032 0.000 1.043 534 V CA -0.431 61.821 62.300 -0.081 0.000 0.915 534 V CB 0.669 32.488 31.823 -0.007 0.000 0.988 534 V HN 0.736 nan 8.190 nan 0.000 0.466 535 Y N 3.595 123.692 120.300 -0.338 0.000 2.330 535 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 535 Y C 1.147 176.981 175.900 -0.111 0.000 1.036 535 Y CA -0.813 57.173 58.100 -0.189 0.000 1.125 535 Y CB 1.930 40.220 38.460 -0.284 0.000 1.194 535 Y HN 0.609 nan 8.280 nan 0.000 0.469 536 G N 2.133 110.571 108.800 -0.603 0.000 2.650 536 G HA2 0.275 4.235 3.960 -0.000 0.000 0.214 536 G HA3 0.275 4.235 3.960 -0.000 0.000 0.214 536 G C 1.018 175.502 174.900 -0.694 0.000 1.136 536 G CA 0.441 45.220 45.100 -0.535 0.000 0.789 536 G HN 1.640 nan 8.290 nan 0.000 0.536 537 G N -1.835 106.125 108.800 -1.399 0.000 2.231 537 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.206 537 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.206 537 G C 0.338 175.001 174.900 -0.395 0.000 0.996 537 G CA 0.334 44.993 45.100 -0.735 0.000 0.645 537 G HN 1.543 nan 8.290 nan 0.000 0.498 538 c N -2.095 116.272 118.600 -0.388 0.000 3.173 538 c HA 0.843 5.413 4.570 -0.000 0.000 0.310 538 c C 0.785 174.989 174.090 0.191 0.000 1.306 538 c CA -0.164 56.179 56.329 0.023 0.000 1.426 538 c CB 1.419 43.921 42.510 -0.014 0.000 1.800 538 c HN 1.109 nan 8.230 nan 0.000 0.470 539 R N -0.082 120.562 120.500 0.240 0.000 3.531 539 R HA -0.114 4.226 4.340 -0.000 0.000 0.280 539 R C 0.469 177.008 176.300 0.399 0.000 1.130 539 R CA 0.844 57.107 56.100 0.272 0.000 0.757 539 R CB -1.988 28.472 30.300 0.268 0.000 1.218 539 R HN 1.476 nan 8.270 nan 0.000 0.454 540 A N 1.295 124.338 122.820 0.372 0.000 2.520 540 A HA 0.211 4.531 4.320 -0.000 0.000 0.235 540 A C 0.735 178.374 177.584 0.091 0.000 1.065 540 A CA 0.403 52.561 52.037 0.201 0.000 0.764 540 A CB 0.415 19.298 19.000 -0.196 0.000 1.002 540 A HN 0.282 nan 8.150 nan 0.000 0.502 541 K N 0.630 121.078 120.400 0.079 0.000 2.240 541 K HA 0.328 4.648 4.320 -0.000 0.000 0.237 541 K C 1.000 177.520 176.600 -0.133 0.000 1.027 541 K CA -0.804 55.456 56.287 -0.045 0.000 0.937 541 K CB 0.750 33.219 32.500 -0.050 0.000 1.171 541 K HN 0.665 nan 8.250 nan 0.000 0.479 542 R N 0.558 120.936 120.500 -0.203 0.000 2.148 542 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 542 R C 0.763 176.912 176.300 -0.252 0.000 1.088 542 R CA 0.685 56.547 56.100 -0.396 0.000 0.985 542 R CB -0.178 29.569 30.300 -0.921 0.000 0.880 542 R HN 0.369 nan 8.270 nan 0.000 0.451 543 N N 1.877 120.617 118.700 0.065 0.000 3.254 543 N HA -0.040 4.700 4.740 -0.000 0.000 0.308 543 N C -1.373 174.172 175.510 0.058 0.000 1.281 543 N CA 0.104 53.279 53.050 0.209 0.000 1.212 543 N CB -0.307 38.398 38.487 0.364 0.000 1.478 543 N HN 0.069 nan 8.380 nan 0.000 0.548 544 N N 1.928 120.406 118.700 -0.370 0.000 2.572 544 N HA 0.212 4.952 4.740 -0.000 0.000 0.287 544 N C -1.857 173.389 175.510 -0.441 0.000 1.136 544 N CA -0.234 52.765 53.050 -0.084 0.000 0.900 544 N CB 0.292 38.711 38.487 -0.114 0.000 1.484 544 N HN -0.047 nan 8.380 nan 0.000 0.526 545 F N 1.362 121.471 119.950 0.264 0.000 2.577 545 F HA 0.492 5.019 4.527 -0.000 0.000 0.318 545 F C 1.630 177.548 175.800 0.196 0.000 1.065 545 F CA -0.800 57.313 58.000 0.189 0.000 0.929 545 F CB 2.049 41.165 39.000 0.194 0.000 1.237 545 F HN 0.236 nan 8.300 nan 0.000 0.468 546 K N 0.134 120.718 120.400 0.307 0.000 2.365 546 K HA 0.100 4.419 4.320 -0.000 0.000 0.197 546 K C 0.074 176.807 176.600 0.222 0.000 1.042 546 K CA 0.580 57.001 56.287 0.224 0.000 0.987 546 K CB 0.227 32.805 32.500 0.130 0.000 0.779 546 K HN 0.625 nan 8.250 nan 0.000 0.484 547 S N -2.085 113.676 115.700 0.102 0.000 2.607 547 S HA 0.534 5.004 4.470 -0.000 0.000 0.273 547 S C 0.484 174.692 174.600 -0.652 0.000 1.148 547 S CA -0.567 57.475 58.200 -0.262 0.000 0.833 547 S CB 1.795 64.908 63.200 -0.144 0.000 1.130 547 S HN -0.028 nan 8.310 nan 0.000 0.470 548 A N 0.866 123.000 122.820 -1.143 0.000 1.969 548 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 548 A C 1.728 179.080 177.584 -0.386 0.000 1.169 548 A CA 1.753 53.289 52.037 -0.836 0.000 0.635 548 A CB -1.055 17.564 19.000 -0.634 0.000 0.810 548 A HN 0.869 nan 8.150 nan 0.000 0.445 549 E N 0.600 120.623 120.200 -0.295 0.000 2.072 549 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 549 E C 1.498 177.980 176.600 -0.196 0.000 0.985 549 E CA 1.297 57.582 56.400 -0.191 0.000 0.801 549 E CB -0.232 29.390 29.700 -0.130 0.000 0.750 549 E HN 0.530 nan 8.360 nan 0.000 0.452 550 D N -0.162 120.128 120.400 -0.183 0.000 2.117 550 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 550 D C 1.987 178.001 176.300 -0.476 0.000 0.987 550 D CA 0.935 54.841 54.000 -0.157 0.000 0.829 550 D CB -0.624 40.204 40.800 0.047 0.000 0.961 550 D HN 0.229 nan 8.370 nan 0.000 0.460 551 c N 0.712 118.904 118.600 -0.679 0.000 2.413 551 c HA -0.145 4.425 4.570 -0.000 0.000 0.277 551 c C 2.610 176.336 174.090 -0.607 0.000 1.228 551 c CA 0.643 56.294 56.329 -1.129 0.000 1.731 551 c CB -0.890 41.340 42.510 -0.467 0.000 2.042 551 c HN 0.241 nan 8.230 nan 0.000 0.468 552 M N 0.242 119.643 119.600 -0.331 0.000 2.175 552 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 552 M C 2.291 178.455 176.300 -0.226 0.000 1.063 552 M CA 1.467 56.641 55.300 -0.210 0.000 1.119 552 M CB -1.565 30.956 32.600 -0.132 0.000 1.377 552 M HN 0.515 nan 8.290 nan 0.000 0.415 553 R N -0.350 120.017 120.500 -0.220 0.000 2.073 553 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 553 R C 1.994 178.200 176.300 -0.158 0.000 1.134 553 R CA 1.981 57.988 56.100 -0.156 0.000 0.952 553 R CB -0.065 30.169 30.300 -0.111 0.000 0.850 553 R HN 0.297 nan 8.270 nan 0.000 0.433 554 T N -0.943 113.486 114.554 -0.209 0.000 2.809 554 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 554 T C 1.698 176.291 174.700 -0.179 0.000 1.039 554 T CA 1.209 63.254 62.100 -0.093 0.000 1.141 554 T CB 0.007 68.941 68.868 0.109 0.000 0.869 554 T HN 0.374 nan 8.240 nan 0.000 0.437 555 c N 0.805 119.190 118.600 -0.359 0.000 3.097 555 c HA 0.455 5.025 4.570 -0.000 0.000 0.335 555 c C 1.764 175.324 174.090 -0.884 0.000 1.283 555 c CA -1.310 54.662 56.329 -0.595 0.000 1.778 555 c CB -0.861 41.289 42.510 -0.599 0.000 2.365 555 c HN 0.603 nan 8.230 nan 0.000 0.627 556 G N 0.419 108.884 108.800 -0.559 0.000 2.109 556 G HA2 0.349 4.309 3.960 -0.000 0.000 0.249 556 G HA3 0.349 4.309 3.960 -0.000 0.000 0.249 556 G C 1.036 175.768 174.900 -0.281 0.000 1.126 556 G CA 1.040 45.935 45.100 -0.340 0.000 0.923 556 G HN 1.318 nan 8.290 nan 0.000 0.439 557 G N 0.391 109.090 108.800 -0.167 0.000 2.165 557 G HA2 0.240 4.200 3.960 -0.000 0.000 0.226 557 G HA3 0.240 4.200 3.960 -0.000 0.000 0.226 557 G C 0.430 175.261 174.900 -0.115 0.000 1.035 557 G CA 0.495 45.550 45.100 -0.075 0.000 0.744 557 G HN 1.871 nan 8.290 nan 0.000 0.501 558 A N 0.000 122.711 122.820 -0.182 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.958 52.037 -0.132 0.000 0.000 558 A CB 0.000 18.806 19.000 -0.323 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000