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 3bte_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcEARIIRYF YNAKAGLcQT FVYGGcRAKR NNFKSAEDcL 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 0.000 176.298 176.300 -0.003 0.000 2.045 503 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 503 D CB 0.000 40.756 40.800 -0.073 0.000 0.688 504 F N 0.665 120.637 119.950 0.037 0.000 2.408 504 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 504 F C 1.735 177.594 175.800 0.097 0.000 1.090 504 F CA 0.341 58.368 58.000 0.045 0.000 1.427 504 F CB -0.746 38.270 39.000 0.027 0.000 1.070 504 F HN 0.288 nan 8.300 nan 0.000 0.549 505 c N 1.301 119.632 118.600 -0.450 0.000 2.456 505 c HA 0.060 4.630 4.570 -0.000 0.000 0.279 505 c C 2.491 176.656 174.090 0.124 0.000 1.427 505 c CA 0.435 56.659 56.329 -0.176 0.000 1.778 505 c CB -1.467 40.813 42.510 -0.385 0.000 1.842 505 c HN 0.601 nan 8.230 nan 0.000 0.531 506 L N -0.032 121.232 121.223 0.069 0.000 2.607 506 L HA 0.134 4.474 4.340 -0.000 0.000 0.228 506 L C 0.749 177.680 176.870 0.101 0.000 1.123 506 L CA 0.371 55.276 54.840 0.108 0.000 0.890 506 L CB -0.412 41.683 42.059 0.060 0.000 1.103 506 L HN 0.278 nan 8.230 nan 0.000 0.468 507 E N 1.453 121.718 120.200 0.109 0.000 2.366 507 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 507 E C -2.124 174.505 176.600 0.048 0.000 1.051 507 E CA -1.828 54.616 56.400 0.073 0.000 0.884 507 E CB 0.421 30.168 29.700 0.078 0.000 1.006 507 E HN -0.047 nan 8.360 nan 0.000 0.417 508 P HA 0.135 nan 4.420 nan 0.000 0.272 508 P C -2.361 174.778 177.300 -0.269 0.000 1.230 508 P CA -1.061 61.961 63.100 -0.129 0.000 0.788 508 P CB -0.228 31.412 31.700 -0.101 0.000 0.949 509 P HA 0.023 nan 4.420 nan 0.000 0.268 509 P C -1.379 175.644 177.300 -0.462 0.000 1.205 509 P CA 0.265 62.763 63.100 -1.004 0.000 0.771 509 P CB 0.314 30.724 31.700 -2.150 0.000 0.858 510 Y N 1.632 121.712 120.300 -0.367 0.000 2.356 510 Y HA 0.189 4.739 4.550 -0.000 0.000 0.334 510 Y C 1.328 177.393 175.900 0.275 0.000 0.958 510 Y CA -0.189 57.892 58.100 -0.031 0.000 1.196 510 Y CB 1.225 39.687 38.460 0.004 0.000 1.137 510 Y HN 0.274 nan 8.280 nan 0.000 0.485 511 T N 3.928 118.406 114.554 -0.128 0.000 2.857 511 T HA 0.193 4.543 4.350 -0.000 0.000 0.266 511 T C 0.753 175.262 174.700 -0.318 0.000 1.048 511 T CA 1.354 63.443 62.100 -0.019 0.000 1.139 511 T CB -0.615 68.227 68.868 -0.045 0.000 0.874 511 T HN 1.119 nan 8.240 nan 0.000 0.455 512 G N 1.448 109.698 108.800 -0.917 0.000 2.756 512 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.678 512 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.678 512 G C -1.975 172.741 174.900 -0.308 0.000 1.349 512 G CA -0.282 44.410 45.100 -0.679 0.000 0.847 512 G HN 0.156 nan 8.290 nan 0.000 0.548 513 P HA 0.134 nan 4.420 nan 0.000 0.227 513 P C 1.093 178.330 177.300 -0.105 0.000 1.161 513 P CA 0.831 63.878 63.100 -0.089 0.000 0.788 513 P CB 0.069 31.755 31.700 -0.024 0.000 0.822 514 c N 1.931 120.447 118.600 -0.141 0.000 2.689 514 c HA 0.104 4.674 4.570 -0.000 0.000 0.409 514 c C 1.737 175.728 174.090 -0.165 0.000 1.293 514 c CA -0.251 55.988 56.329 -0.150 0.000 2.136 514 c CB -0.059 42.343 42.510 -0.180 0.000 2.719 514 c HN 0.322 nan 8.230 nan 0.000 0.644 515 E N 0.747 120.869 120.200 -0.130 0.000 2.370 515 E HA 0.238 4.587 4.350 -0.000 0.000 0.194 515 E C 0.474 177.001 176.600 -0.121 0.000 1.057 515 E CA -0.057 56.275 56.400 -0.113 0.000 1.011 515 E CB -0.011 29.642 29.700 -0.078 0.000 1.132 515 E HN 0.694 nan 8.360 nan 0.000 0.450 516 A N 1.657 124.387 122.820 -0.150 0.000 2.280 516 A HA 0.372 4.692 4.320 -0.000 0.000 0.268 516 A C 0.544 178.048 177.584 -0.133 0.000 1.111 516 A CA -0.384 51.573 52.037 -0.134 0.000 0.814 516 A CB 0.649 19.557 19.000 -0.154 0.000 1.093 516 A HN 0.083 nan 8.150 nan 0.000 0.498 517 R N 1.099 121.539 120.500 -0.101 0.000 2.564 517 R HA 0.396 4.736 4.340 -0.000 0.000 0.282 517 R C -1.640 174.611 176.300 -0.082 0.000 1.573 517 R CA -0.061 55.985 56.100 -0.089 0.000 1.588 517 R CB -0.264 29.998 30.300 -0.062 0.000 1.154 517 R HN 0.683 nan 8.270 nan 0.000 0.606 518 I N 4.372 124.884 120.570 -0.096 0.000 2.321 518 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 518 I C 0.511 176.565 176.117 -0.104 0.000 0.998 518 I CA -0.712 60.552 61.300 -0.060 0.000 1.227 518 I CB 1.785 39.785 38.000 -0.001 0.000 1.368 518 I HN 0.240 nan 8.210 nan 0.000 0.466 519 I N 7.223 127.732 120.570 -0.101 0.000 2.379 519 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 519 I C 0.413 176.415 176.117 -0.191 0.000 1.063 519 I CA -0.144 61.053 61.300 -0.173 0.000 1.351 519 I CB 0.045 37.968 38.000 -0.128 0.000 1.410 519 I HN 0.502 nan 8.210 nan 0.000 0.505 520 R N 4.840 125.122 120.500 -0.363 0.000 2.960 520 R HA 0.579 4.919 4.340 -0.000 0.000 0.249 520 R C -1.367 174.871 176.300 -0.103 0.000 1.192 520 R CA -1.105 54.871 56.100 -0.207 0.000 1.035 520 R CB 1.614 31.721 30.300 -0.321 0.000 1.234 520 R HN 0.301 nan 8.270 nan 0.000 0.493 521 Y N 0.167 120.684 120.300 0.360 0.000 2.468 521 Y HA 0.513 5.063 4.550 -0.000 0.000 0.342 521 Y C -0.013 176.364 175.900 0.795 0.000 1.021 521 Y CA -0.790 57.618 58.100 0.514 0.000 1.079 521 Y CB 1.497 40.151 38.460 0.323 0.000 1.226 521 Y HN 0.481 nan 8.280 nan 0.000 0.460 522 F N -0.128 120.190 119.950 0.614 0.000 2.601 522 F HA 0.544 5.071 4.527 -0.000 0.000 0.309 522 F C -1.794 174.226 175.800 0.366 0.000 1.089 522 F CA -1.863 56.409 58.000 0.453 0.000 0.940 522 F CB 1.024 40.048 39.000 0.040 0.000 1.273 522 F HN 0.454 nan 8.300 nan 0.000 0.450 523 Y N 3.185 123.614 120.300 0.216 0.000 2.359 523 Y HA 0.308 4.858 4.550 -0.000 0.000 0.334 523 Y C -0.261 175.617 175.900 -0.038 0.000 1.058 523 Y CA -0.129 57.964 58.100 -0.011 0.000 1.244 523 Y CB 0.499 38.988 38.460 0.049 0.000 1.187 523 Y HN 0.768 nan 8.280 nan 0.000 0.510 524 N N 5.113 123.345 118.700 -0.781 0.000 2.609 524 N HA 0.224 4.964 4.740 -0.000 0.000 0.234 524 N C 0.308 175.410 175.510 -0.680 0.000 1.001 524 N CA 0.348 53.106 53.050 -0.486 0.000 0.926 524 N CB 1.258 39.493 38.487 -0.420 0.000 1.130 524 N HN 0.903 nan 8.380 nan 0.000 0.510 525 A N 3.801 126.371 122.820 -0.417 0.000 1.978 525 A HA -0.161 4.158 4.320 -0.000 0.000 0.220 525 A C 2.249 179.748 177.584 -0.141 0.000 1.170 525 A CA 2.260 54.161 52.037 -0.227 0.000 0.636 525 A CB -0.627 18.417 19.000 0.074 0.000 0.810 525 A HN 0.681 nan 8.150 nan 0.000 0.448 526 K N -0.577 119.761 120.400 -0.104 0.000 2.026 526 K HA 0.216 4.536 4.320 -0.000 0.000 0.208 526 K C 2.280 178.831 176.600 -0.083 0.000 1.048 526 K CA 1.893 58.144 56.287 -0.060 0.000 0.929 526 K CB -1.274 31.210 32.500 -0.027 0.000 0.713 526 K HN 0.946 nan 8.250 nan 0.000 0.439 527 A N -0.849 121.893 122.820 -0.131 0.000 2.123 527 A HA 0.434 4.753 4.320 -0.000 0.000 0.214 527 A C 2.099 179.595 177.584 -0.146 0.000 1.152 527 A CA 1.215 53.178 52.037 -0.123 0.000 0.728 527 A CB -0.559 18.364 19.000 -0.128 0.000 0.814 527 A HN 1.677 nan 8.150 nan 0.000 0.464 528 G N -1.151 107.513 108.800 -0.226 0.000 2.176 528 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.252 528 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.252 528 G C -0.155 174.644 174.900 -0.169 0.000 1.024 528 G CA 0.781 45.781 45.100 -0.167 0.000 0.755 528 G HN 1.589 nan 8.290 nan 0.000 0.507 529 L N -4.363 116.655 121.223 -0.341 0.000 2.600 529 L HA 0.846 5.186 4.340 -0.000 0.000 0.257 529 L C 0.038 176.725 176.870 -0.305 0.000 1.048 529 L CA -1.997 52.722 54.840 -0.203 0.000 0.869 529 L CB 0.369 42.364 42.059 -0.107 0.000 1.482 529 L HN 0.120 nan 8.230 nan 0.000 0.408 530 c N 1.089 119.622 118.600 -0.113 0.000 2.415 530 c HA 0.713 5.283 4.570 -0.000 0.000 0.369 530 c C 0.117 174.160 174.090 -0.079 0.000 1.279 530 c CA -0.217 56.063 56.329 -0.083 0.000 1.886 530 c CB 0.102 42.651 42.510 0.065 0.000 2.468 530 c HN 0.703 nan 8.230 nan 0.000 0.553 531 Q N 1.111 120.707 119.800 -0.341 0.000 2.378 531 Q HA 0.563 4.903 4.340 -0.000 0.000 0.276 531 Q C -0.157 175.819 176.000 -0.040 0.000 1.083 531 Q CA -0.408 55.255 55.803 -0.233 0.000 0.856 531 Q CB 2.064 30.565 28.738 -0.395 0.000 1.383 531 Q HN 0.802 nan 8.270 nan 0.000 0.458 532 T N -1.269 113.289 114.554 0.007 0.000 2.918 532 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 532 T C -0.322 174.608 174.700 0.383 0.000 1.001 532 T CA -0.541 61.537 62.100 -0.037 0.000 1.041 532 T CB 0.480 69.200 68.868 -0.246 0.000 1.028 532 T HN 0.541 nan 8.240 nan 0.000 0.511 533 F N -1.299 118.712 119.950 0.102 0.000 2.741 533 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 533 F C -1.901 173.925 175.800 0.045 0.000 1.153 533 F CA -1.677 56.380 58.000 0.094 0.000 0.931 533 F CB 0.886 39.916 39.000 0.050 0.000 1.335 533 F HN 0.447 nan 8.300 nan 0.000 0.460 534 V N 2.879 122.757 119.914 -0.060 0.000 2.383 534 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 534 V C -1.072 174.909 176.094 -0.188 0.000 1.036 534 V CA -0.452 61.741 62.300 -0.178 0.000 0.889 534 V CB 0.780 32.572 31.823 -0.052 0.000 0.985 534 V HN 0.717 nan 8.190 nan 0.000 0.459 535 Y N 3.542 123.564 120.300 -0.464 0.000 2.330 535 Y HA 0.612 5.162 4.550 -0.000 0.000 0.336 535 Y C 1.143 176.949 175.900 -0.157 0.000 1.036 535 Y CA -0.902 57.023 58.100 -0.291 0.000 1.125 535 Y CB 1.951 40.195 38.460 -0.360 0.000 1.194 535 Y HN 0.610 nan 8.280 nan 0.000 0.469 536 G N 2.119 110.580 108.800 -0.565 0.000 2.744 536 G HA2 0.279 4.239 3.960 -0.000 0.000 0.211 536 G HA3 0.279 4.239 3.960 -0.000 0.000 0.211 536 G C 1.026 175.524 174.900 -0.670 0.000 1.143 536 G CA 0.429 45.220 45.100 -0.516 0.000 0.788 536 G HN 1.649 nan 8.290 nan 0.000 0.534 537 G N -1.795 106.213 108.800 -1.319 0.000 2.231 537 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 537 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 537 G C 0.371 175.002 174.900 -0.450 0.000 0.996 537 G CA 0.364 45.015 45.100 -0.749 0.000 0.645 537 G HN 1.549 nan 8.290 nan 0.000 0.498 538 c N -2.152 116.181 118.600 -0.446 0.000 3.173 538 c HA 0.850 5.420 4.570 -0.000 0.000 0.310 538 c C 0.766 174.967 174.090 0.185 0.000 1.306 538 c CA -0.180 56.145 56.329 -0.007 0.000 1.426 538 c CB 1.403 43.896 42.510 -0.028 0.000 1.800 538 c HN 1.112 nan 8.230 nan 0.000 0.470 539 R N -0.026 120.620 120.500 0.244 0.000 3.423 539 R HA -0.096 4.244 4.340 -0.000 0.000 0.271 539 R C 0.401 176.956 176.300 0.425 0.000 1.093 539 R CA 0.816 57.088 56.100 0.286 0.000 0.730 539 R CB -1.895 28.575 30.300 0.284 0.000 1.190 539 R HN 1.441 nan 8.270 nan 0.000 0.437 540 A N 1.235 124.279 122.820 0.373 0.000 2.498 540 A HA 0.251 4.571 4.320 -0.000 0.000 0.239 540 A C 0.669 178.303 177.584 0.084 0.000 1.068 540 A CA 0.299 52.450 52.037 0.190 0.000 0.766 540 A CB 0.432 19.313 19.000 -0.199 0.000 1.003 540 A HN 0.285 nan 8.150 nan 0.000 0.497 541 K N 0.635 121.079 120.400 0.074 0.000 2.209 541 K HA 0.319 4.639 4.320 -0.000 0.000 0.238 541 K C 0.976 177.500 176.600 -0.127 0.000 1.028 541 K CA -0.758 55.500 56.287 -0.048 0.000 0.935 541 K CB 0.795 33.260 32.500 -0.059 0.000 1.162 541 K HN 0.675 nan 8.250 nan 0.000 0.485 542 R N 0.508 120.896 120.500 -0.186 0.000 2.148 542 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 542 R C 0.676 176.862 176.300 -0.190 0.000 1.088 542 R CA 0.618 56.506 56.100 -0.353 0.000 0.985 542 R CB -0.159 29.618 30.300 -0.873 0.000 0.880 542 R HN 0.362 nan 8.270 nan 0.000 0.451 543 N N 1.952 120.713 118.700 0.102 0.000 3.178 543 N HA -0.039 4.701 4.740 -0.000 0.000 0.300 543 N C -1.413 174.122 175.510 0.041 0.000 1.242 543 N CA 0.127 53.312 53.050 0.226 0.000 1.192 543 N CB -0.279 38.417 38.487 0.350 0.000 1.463 543 N HN 0.075 nan 8.380 nan 0.000 0.539 544 N N 2.305 120.767 118.700 -0.397 0.000 2.616 544 N HA 0.203 4.943 4.740 -0.000 0.000 0.281 544 N C -1.914 173.304 175.510 -0.486 0.000 1.145 544 N CA -0.231 52.754 53.050 -0.108 0.000 0.919 544 N CB 0.260 38.676 38.487 -0.118 0.000 1.509 544 N HN -0.026 nan 8.380 nan 0.000 0.537 545 F N 1.417 121.535 119.950 0.280 0.000 2.577 545 F HA 0.490 5.017 4.527 -0.000 0.000 0.318 545 F C 1.589 177.526 175.800 0.228 0.000 1.065 545 F CA -0.785 57.339 58.000 0.206 0.000 0.929 545 F CB 2.050 41.168 39.000 0.197 0.000 1.237 545 F HN 0.250 nan 8.300 nan 0.000 0.468 546 K N 0.121 120.719 120.400 0.330 0.000 2.365 546 K HA 0.105 4.425 4.320 -0.000 0.000 0.197 546 K C 0.091 176.850 176.600 0.264 0.000 1.042 546 K CA 0.594 57.034 56.287 0.255 0.000 0.987 546 K CB 0.224 32.815 32.500 0.151 0.000 0.779 546 K HN 0.606 nan 8.250 nan 0.000 0.484 547 S N -1.895 113.880 115.700 0.126 0.000 2.588 547 S HA 0.553 5.023 4.470 -0.000 0.000 0.275 547 S C 0.516 174.720 174.600 -0.660 0.000 1.130 547 S CA -0.585 57.472 58.200 -0.237 0.000 0.855 547 S CB 1.850 64.978 63.200 -0.120 0.000 1.116 547 S HN -0.022 nan 8.310 nan 0.000 0.472 548 A N 0.931 123.080 122.820 -1.118 0.000 1.969 548 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 548 A C 1.756 179.105 177.584 -0.392 0.000 1.169 548 A CA 1.754 53.289 52.037 -0.837 0.000 0.635 548 A CB -1.072 17.565 19.000 -0.605 0.000 0.810 548 A HN 0.871 nan 8.150 nan 0.000 0.445 549 E N 0.635 120.660 120.200 -0.291 0.000 2.077 549 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 549 E C 1.535 178.019 176.600 -0.193 0.000 0.989 549 E CA 1.397 57.684 56.400 -0.188 0.000 0.800 549 E CB -0.244 29.382 29.700 -0.124 0.000 0.746 549 E HN 0.542 nan 8.360 nan 0.000 0.452 550 D N -0.267 120.027 120.400 -0.177 0.000 2.117 550 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 550 D C 2.005 178.017 176.300 -0.479 0.000 0.987 550 D CA 0.955 54.863 54.000 -0.154 0.000 0.829 550 D CB -0.659 40.175 40.800 0.057 0.000 0.961 550 D HN 0.233 nan 8.370 nan 0.000 0.460 551 c N 0.421 118.607 118.600 -0.691 0.000 2.413 551 c HA -0.135 4.435 4.570 -0.000 0.000 0.276 551 c C 2.571 176.286 174.090 -0.625 0.000 1.236 551 c CA 0.417 56.055 56.329 -1.151 0.000 1.735 551 c CB -1.098 41.114 42.510 -0.496 0.000 2.031 551 c HN 0.204 nan 8.230 nan 0.000 0.474 552 L N 1.061 122.077 121.223 -0.346 0.000 2.056 552 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 552 L C 2.736 179.466 176.870 -0.232 0.000 1.078 552 L CA 1.792 56.498 54.840 -0.222 0.000 0.749 552 L CB -1.405 40.569 42.059 -0.143 0.000 0.901 552 L HN 0.413 nan 8.230 nan 0.000 0.433 553 R N -1.283 119.087 120.500 -0.218 0.000 2.073 553 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 553 R C 2.034 178.238 176.300 -0.159 0.000 1.134 553 R CA 2.031 58.038 56.100 -0.155 0.000 0.952 553 R CB -0.093 30.141 30.300 -0.109 0.000 0.850 553 R HN 0.324 nan 8.270 nan 0.000 0.433 554 T N -1.052 113.378 114.554 -0.207 0.000 2.809 554 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 554 T C 1.681 176.259 174.700 -0.203 0.000 1.039 554 T CA 1.173 63.212 62.100 -0.102 0.000 1.141 554 T CB 0.026 68.951 68.868 0.095 0.000 0.869 554 T HN 0.370 nan 8.240 nan 0.000 0.437 555 c N 0.951 119.320 118.600 -0.385 0.000 3.019 555 c HA 0.460 5.030 4.570 -0.000 0.000 0.295 555 c C 1.752 175.296 174.090 -0.911 0.000 1.256 555 c CA -1.366 54.584 56.329 -0.632 0.000 1.706 555 c CB -0.897 41.220 42.510 -0.655 0.000 2.153 555 c HN 0.609 nan 8.230 nan 0.000 0.618 556 G N 0.576 109.038 108.800 -0.563 0.000 2.109 556 G HA2 0.343 4.303 3.960 -0.000 0.000 0.249 556 G HA3 0.343 4.303 3.960 -0.000 0.000 0.249 556 G C 0.978 175.705 174.900 -0.287 0.000 1.126 556 G CA 1.028 45.921 45.100 -0.345 0.000 0.923 556 G HN 1.327 nan 8.290 nan 0.000 0.439 557 G N 0.465 109.180 108.800 -0.141 0.000 2.326 557 G HA2 0.275 4.235 3.960 -0.000 0.000 0.286 557 G HA3 0.275 4.235 3.960 -0.000 0.000 0.286 557 G C 0.368 175.207 174.900 -0.103 0.000 1.096 557 G CA 0.506 45.578 45.100 -0.045 0.000 1.003 557 G HN 1.955 nan 8.290 nan 0.000 0.503 558 A N 0.000 122.750 122.820 -0.117 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.976 52.037 -0.102 0.000 0.000 558 A CB 0.000 18.820 19.000 -0.300 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000