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 3bth_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcHARIIRYF 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 0.000 176.293 176.300 -0.012 0.000 2.045 503 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 503 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 504 F N 0.597 120.572 119.950 0.041 0.000 2.408 504 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 504 F C 1.692 177.553 175.800 0.102 0.000 1.090 504 F CA 0.309 58.338 58.000 0.049 0.000 1.427 504 F CB -0.766 38.251 39.000 0.029 0.000 1.070 504 F HN 0.286 nan 8.300 nan 0.000 0.549 505 c N 1.290 119.635 118.600 -0.424 0.000 2.456 505 c HA 0.086 4.656 4.570 -0.000 0.000 0.279 505 c C 2.389 176.569 174.090 0.150 0.000 1.427 505 c CA 0.373 56.619 56.329 -0.139 0.000 1.778 505 c CB -1.486 40.814 42.510 -0.350 0.000 1.842 505 c HN 0.595 nan 8.230 nan 0.000 0.531 506 L N -0.097 121.176 121.223 0.084 0.000 2.640 506 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 506 L C 0.555 177.487 176.870 0.102 0.000 1.123 506 L CA 0.309 55.218 54.840 0.114 0.000 0.900 506 L CB -0.393 41.705 42.059 0.066 0.000 1.146 506 L HN 0.239 nan 8.230 nan 0.000 0.484 507 E N 2.428 122.696 120.200 0.114 0.000 2.331 507 E HA 0.247 4.597 4.350 -0.000 0.000 0.272 507 E C -2.098 174.531 176.600 0.049 0.000 1.036 507 E CA -1.924 54.522 56.400 0.076 0.000 0.864 507 E CB 0.674 30.425 29.700 0.084 0.000 1.035 507 E HN -0.028 nan 8.360 nan 0.000 0.408 508 P HA 0.146 nan 4.420 nan 0.000 0.272 508 P C -2.406 174.729 177.300 -0.276 0.000 1.230 508 P CA -1.209 61.813 63.100 -0.131 0.000 0.788 508 P CB -0.343 31.298 31.700 -0.098 0.000 0.949 509 P HA 0.029 nan 4.420 nan 0.000 0.268 509 P C -1.176 175.862 177.300 -0.436 0.000 1.205 509 P CA 0.295 62.792 63.100 -1.005 0.000 0.771 509 P CB 0.210 30.630 31.700 -2.133 0.000 0.858 510 Y N 1.887 121.982 120.300 -0.341 0.000 2.356 510 Y HA 0.227 4.777 4.550 -0.000 0.000 0.334 510 Y C 1.309 177.373 175.900 0.273 0.000 0.958 510 Y CA -0.062 58.026 58.100 -0.019 0.000 1.196 510 Y CB 0.993 39.457 38.460 0.006 0.000 1.137 510 Y HN 0.281 nan 8.280 nan 0.000 0.485 511 T N 3.822 118.294 114.554 -0.136 0.000 2.857 511 T HA 0.243 4.593 4.350 -0.000 0.000 0.266 511 T C 0.755 175.281 174.700 -0.290 0.000 1.048 511 T CA 1.348 63.441 62.100 -0.011 0.000 1.139 511 T CB -0.738 68.115 68.868 -0.026 0.000 0.874 511 T HN 1.143 nan 8.240 nan 0.000 0.455 512 G N 1.499 109.768 108.800 -0.884 0.000 2.756 512 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.678 512 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.678 512 G C -1.949 172.779 174.900 -0.287 0.000 1.349 512 G CA -0.290 44.410 45.100 -0.667 0.000 0.847 512 G HN 0.159 nan 8.290 nan 0.000 0.548 513 P HA 0.119 nan 4.420 nan 0.000 0.224 513 P C 1.101 178.244 177.300 -0.261 0.000 1.157 513 P CA 0.920 63.933 63.100 -0.146 0.000 0.799 513 P CB 0.040 31.688 31.700 -0.086 0.000 0.809 514 c N 0.591 119.042 118.600 -0.247 0.000 2.689 514 c HA 0.109 4.679 4.570 -0.000 0.000 0.409 514 c C 1.621 175.592 174.090 -0.199 0.000 1.293 514 c CA -0.065 56.089 56.329 -0.291 0.000 2.136 514 c CB -1.263 41.105 42.510 -0.236 0.000 2.719 514 c HN 0.372 nan 8.230 nan 0.000 0.644 515 H N 0.185 119.179 119.070 -0.125 0.000 2.568 515 H HA 0.351 4.907 4.556 -0.000 0.000 0.302 515 H C 0.877 176.134 175.328 -0.118 0.000 1.065 515 H CA -0.327 55.654 56.048 -0.111 0.000 1.140 515 H CB 0.068 29.784 29.762 -0.077 0.000 1.474 515 H HN 0.766 nan 8.280 nan 0.000 0.545 516 A N 1.170 123.969 122.820 -0.035 0.000 2.280 516 A HA 0.375 4.695 4.320 -0.000 0.000 0.268 516 A C 0.576 178.107 177.584 -0.088 0.000 1.111 516 A CA -0.480 51.513 52.037 -0.073 0.000 0.814 516 A CB 0.565 19.493 19.000 -0.120 0.000 1.093 516 A HN 0.361 nan 8.150 nan 0.000 0.498 517 R N 1.097 121.552 120.500 -0.076 0.000 2.564 517 R HA 0.396 4.736 4.340 -0.000 0.000 0.282 517 R C -1.659 174.598 176.300 -0.071 0.000 1.573 517 R CA -0.066 55.990 56.100 -0.073 0.000 1.588 517 R CB -0.244 30.024 30.300 -0.053 0.000 1.154 517 R HN 0.685 nan 8.270 nan 0.000 0.606 518 I N 4.501 125.018 120.570 -0.088 0.000 2.336 518 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 518 I C 0.551 176.610 176.117 -0.098 0.000 0.991 518 I CA -0.720 60.547 61.300 -0.054 0.000 1.227 518 I CB 1.804 39.803 38.000 -0.001 0.000 1.366 518 I HN 0.244 nan 8.210 nan 0.000 0.466 519 I N 7.115 127.630 120.570 -0.093 0.000 2.379 519 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 519 I C 0.385 176.397 176.117 -0.175 0.000 1.063 519 I CA -0.213 60.989 61.300 -0.164 0.000 1.351 519 I CB 0.074 38.003 38.000 -0.117 0.000 1.410 519 I HN 0.502 nan 8.210 nan 0.000 0.505 520 R N 4.851 125.141 120.500 -0.351 0.000 2.960 520 R HA 0.582 4.922 4.340 -0.000 0.000 0.249 520 R C -1.360 174.891 176.300 -0.082 0.000 1.192 520 R CA -1.103 54.885 56.100 -0.187 0.000 1.035 520 R CB 1.667 31.772 30.300 -0.325 0.000 1.234 520 R HN 0.306 nan 8.270 nan 0.000 0.493 521 Y N 0.192 120.719 120.300 0.378 0.000 2.468 521 Y HA 0.502 5.052 4.550 -0.000 0.000 0.342 521 Y C -0.043 176.343 175.900 0.811 0.000 1.021 521 Y CA -0.776 57.644 58.100 0.533 0.000 1.079 521 Y CB 1.484 40.150 38.460 0.343 0.000 1.226 521 Y HN 0.464 nan 8.280 nan 0.000 0.460 522 F N 0.068 120.390 119.950 0.619 0.000 2.613 522 F HA 0.545 5.072 4.527 -0.000 0.000 0.310 522 F C -1.818 174.211 175.800 0.380 0.000 1.085 522 F CA -1.940 56.332 58.000 0.455 0.000 0.945 522 F CB 0.766 39.777 39.000 0.017 0.000 1.298 522 F HN 0.393 nan 8.300 nan 0.000 0.455 523 Y N 3.340 123.774 120.300 0.224 0.000 2.436 523 Y HA 0.334 4.883 4.550 -0.000 0.000 0.336 523 Y C -0.283 175.583 175.900 -0.057 0.000 1.049 523 Y CA -0.351 57.741 58.100 -0.014 0.000 1.294 523 Y CB 0.402 38.894 38.460 0.054 0.000 1.179 523 Y HN 0.764 nan 8.280 nan 0.000 0.520 524 N N 5.056 123.286 118.700 -0.783 0.000 2.527 524 N HA 0.246 4.986 4.740 -0.000 0.000 0.236 524 N C 0.398 175.484 175.510 -0.706 0.000 0.999 524 N CA 0.412 53.159 53.050 -0.505 0.000 0.935 524 N CB 1.196 39.423 38.487 -0.433 0.000 1.132 524 N HN 0.875 nan 8.380 nan 0.000 0.511 525 A N 4.006 126.551 122.820 -0.459 0.000 1.940 525 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 525 A C 2.268 179.754 177.584 -0.164 0.000 1.176 525 A CA 2.327 54.199 52.037 -0.274 0.000 0.631 525 A CB -0.710 18.308 19.000 0.030 0.000 0.814 525 A HN 0.695 nan 8.150 nan 0.000 0.446 526 K N -0.526 119.806 120.400 -0.115 0.000 2.002 526 K HA 0.154 4.474 4.320 -0.000 0.000 0.209 526 K C 2.370 178.916 176.600 -0.090 0.000 1.048 526 K CA 2.028 58.275 56.287 -0.067 0.000 0.930 526 K CB -1.429 31.051 32.500 -0.032 0.000 0.714 526 K HN 0.982 nan 8.250 nan 0.000 0.438 527 A N -0.788 121.952 122.820 -0.132 0.000 2.066 527 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 527 A C 2.170 179.667 177.584 -0.145 0.000 1.157 527 A CA 1.378 53.341 52.037 -0.124 0.000 0.670 527 A CB -0.685 18.236 19.000 -0.132 0.000 0.804 527 A HN 1.783 nan 8.150 nan 0.000 0.453 528 G N -1.336 107.324 108.800 -0.233 0.000 2.198 528 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.257 528 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.257 528 G C -0.195 174.615 174.900 -0.150 0.000 1.042 528 G CA 0.674 45.675 45.100 -0.165 0.000 0.791 528 G HN 1.585 nan 8.290 nan 0.000 0.502 529 L N -4.288 116.744 121.223 -0.317 0.000 2.600 529 L HA 0.843 5.183 4.340 -0.000 0.000 0.257 529 L C 0.061 176.775 176.870 -0.259 0.000 1.048 529 L CA -2.081 52.658 54.840 -0.168 0.000 0.869 529 L CB 0.294 42.296 42.059 -0.096 0.000 1.482 529 L HN 0.128 nan 8.230 nan 0.000 0.408 530 c N 0.919 119.474 118.600 -0.075 0.000 2.435 530 c HA 0.723 5.293 4.570 -0.000 0.000 0.375 530 c C 0.184 174.244 174.090 -0.050 0.000 1.281 530 c CA -0.166 56.135 56.329 -0.047 0.000 1.963 530 c CB 0.194 42.756 42.510 0.087 0.000 2.490 530 c HN 0.715 nan 8.230 nan 0.000 0.557 531 Q N 0.885 120.507 119.800 -0.296 0.000 2.445 531 Q HA 0.558 4.898 4.340 -0.000 0.000 0.281 531 Q C -0.218 175.766 176.000 -0.026 0.000 1.101 531 Q CA -0.421 55.263 55.803 -0.199 0.000 0.833 531 Q CB 2.208 30.737 28.738 -0.348 0.000 1.416 531 Q HN 0.806 nan 8.270 nan 0.000 0.451 532 T N -1.215 113.337 114.554 -0.004 0.000 2.922 532 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 532 T C -0.399 174.519 174.700 0.364 0.000 1.005 532 T CA -0.507 61.559 62.100 -0.057 0.000 1.061 532 T CB 0.461 69.175 68.868 -0.257 0.000 1.007 532 T HN 0.494 nan 8.240 nan 0.000 0.502 533 F N -0.969 119.037 119.950 0.092 0.000 2.713 533 F HA 0.693 5.220 4.527 -0.000 0.000 0.311 533 F C -1.822 174.007 175.800 0.048 0.000 1.141 533 F CA -1.774 56.279 58.000 0.089 0.000 0.939 533 F CB 0.728 39.757 39.000 0.049 0.000 1.325 533 F HN 0.443 nan 8.300 nan 0.000 0.453 534 V N 3.113 123.007 119.914 -0.033 0.000 2.385 534 V HA 0.209 4.329 4.120 -0.000 0.000 0.269 534 V C -1.010 174.990 176.094 -0.157 0.000 1.043 534 V CA -0.408 61.803 62.300 -0.149 0.000 0.906 534 V CB 0.543 32.346 31.823 -0.033 0.000 0.995 534 V HN 0.736 nan 8.190 nan 0.000 0.467 535 Y N 3.737 123.768 120.300 -0.448 0.000 2.330 535 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 535 Y C 1.162 176.981 175.900 -0.135 0.000 1.036 535 Y CA -0.925 57.008 58.100 -0.278 0.000 1.125 535 Y CB 1.894 40.138 38.460 -0.360 0.000 1.194 535 Y HN 0.601 nan 8.280 nan 0.000 0.469 536 G N 2.199 110.691 108.800 -0.513 0.000 2.598 536 G HA2 0.267 4.227 3.960 -0.000 0.000 0.215 536 G HA3 0.267 4.227 3.960 -0.000 0.000 0.215 536 G C 1.025 175.528 174.900 -0.661 0.000 1.131 536 G CA 0.443 45.259 45.100 -0.473 0.000 0.785 536 G HN 1.660 nan 8.290 nan 0.000 0.539 537 G N -1.857 106.121 108.800 -1.370 0.000 2.231 537 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.206 537 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.206 537 G C 0.344 174.974 174.900 -0.451 0.000 0.996 537 G CA 0.339 44.967 45.100 -0.787 0.000 0.645 537 G HN 1.553 nan 8.290 nan 0.000 0.498 538 c N -2.180 116.170 118.600 -0.415 0.000 3.173 538 c HA 0.845 5.415 4.570 -0.000 0.000 0.310 538 c C 0.779 174.986 174.090 0.194 0.000 1.306 538 c CA -0.156 56.174 56.329 0.001 0.000 1.426 538 c CB 1.389 43.875 42.510 -0.041 0.000 1.800 538 c HN 1.110 nan 8.230 nan 0.000 0.470 539 R N -0.062 120.580 120.500 0.237 0.000 3.531 539 R HA -0.104 4.235 4.340 -0.000 0.000 0.280 539 R C 0.461 176.996 176.300 0.392 0.000 1.130 539 R CA 0.819 57.080 56.100 0.267 0.000 0.757 539 R CB -1.940 28.517 30.300 0.261 0.000 1.218 539 R HN 1.479 nan 8.270 nan 0.000 0.454 540 A N 1.248 124.282 122.820 0.357 0.000 2.498 540 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 540 A C 0.669 178.289 177.584 0.060 0.000 1.068 540 A CA 0.419 52.553 52.037 0.162 0.000 0.766 540 A CB 0.395 19.251 19.000 -0.239 0.000 1.003 540 A HN 0.293 nan 8.150 nan 0.000 0.497 541 K N 0.501 120.929 120.400 0.046 0.000 2.209 541 K HA 0.327 4.647 4.320 -0.000 0.000 0.238 541 K C 1.066 177.578 176.600 -0.147 0.000 1.028 541 K CA -0.737 55.507 56.287 -0.072 0.000 0.935 541 K CB 0.739 33.192 32.500 -0.078 0.000 1.162 541 K HN 0.667 nan 8.250 nan 0.000 0.485 542 R N 0.473 120.843 120.500 -0.216 0.000 2.148 542 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 542 R C 0.653 176.821 176.300 -0.219 0.000 1.103 542 R CA 0.673 56.530 56.100 -0.406 0.000 0.983 542 R CB -0.179 29.521 30.300 -1.000 0.000 0.874 542 R HN 0.351 nan 8.270 nan 0.000 0.451 543 N N 1.918 120.680 118.700 0.103 0.000 3.178 543 N HA -0.037 4.702 4.740 -0.000 0.000 0.300 543 N C -1.400 174.136 175.510 0.043 0.000 1.242 543 N CA 0.137 53.331 53.050 0.241 0.000 1.192 543 N CB -0.274 38.431 38.487 0.362 0.000 1.463 543 N HN 0.077 nan 8.380 nan 0.000 0.539 544 N N 2.318 120.783 118.700 -0.392 0.000 2.616 544 N HA 0.186 4.925 4.740 -0.000 0.000 0.281 544 N C -1.917 173.294 175.510 -0.497 0.000 1.145 544 N CA -0.240 52.741 53.050 -0.115 0.000 0.919 544 N CB 0.177 38.588 38.487 -0.127 0.000 1.509 544 N HN -0.036 nan 8.380 nan 0.000 0.537 545 F N 1.446 121.569 119.950 0.288 0.000 2.577 545 F HA 0.495 5.022 4.527 -0.000 0.000 0.318 545 F C 1.612 177.554 175.800 0.238 0.000 1.065 545 F CA -0.785 57.343 58.000 0.214 0.000 0.929 545 F CB 2.041 41.164 39.000 0.205 0.000 1.237 545 F HN 0.242 nan 8.300 nan 0.000 0.468 546 K N 0.143 120.742 120.400 0.330 0.000 2.365 546 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 546 K C 0.050 176.808 176.600 0.263 0.000 1.042 546 K CA 0.550 56.992 56.287 0.257 0.000 0.987 546 K CB 0.230 32.822 32.500 0.153 0.000 0.779 546 K HN 0.612 nan 8.250 nan 0.000 0.484 547 S N -1.967 113.813 115.700 0.133 0.000 2.579 547 S HA 0.551 5.021 4.470 -0.000 0.000 0.272 547 S C 0.503 174.730 174.600 -0.622 0.000 1.141 547 S CA -0.587 57.478 58.200 -0.226 0.000 0.843 547 S CB 1.821 64.953 63.200 -0.113 0.000 1.122 547 S HN -0.028 nan 8.310 nan 0.000 0.468 548 A N 0.979 123.142 122.820 -1.094 0.000 1.969 548 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 548 A C 1.751 179.106 177.584 -0.381 0.000 1.169 548 A CA 1.782 53.328 52.037 -0.818 0.000 0.635 548 A CB -1.084 17.550 19.000 -0.610 0.000 0.810 548 A HN 0.883 nan 8.150 nan 0.000 0.445 549 E N 0.596 120.626 120.200 -0.283 0.000 2.051 549 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 549 E C 1.536 178.021 176.600 -0.190 0.000 0.991 549 E CA 1.393 57.683 56.400 -0.184 0.000 0.799 549 E CB -0.226 29.401 29.700 -0.122 0.000 0.748 549 E HN 0.537 nan 8.360 nan 0.000 0.449 550 D N -0.227 120.070 120.400 -0.170 0.000 2.117 550 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 550 D C 2.001 178.015 176.300 -0.477 0.000 0.987 550 D CA 0.945 54.859 54.000 -0.143 0.000 0.829 550 D CB -0.638 40.206 40.800 0.072 0.000 0.961 550 D HN 0.235 nan 8.370 nan 0.000 0.460 551 c N 0.507 118.702 118.600 -0.675 0.000 2.432 551 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 551 c C 2.811 176.510 174.090 -0.652 0.000 1.249 551 c CA 0.417 56.042 56.329 -1.173 0.000 1.725 551 c CB -1.228 41.001 42.510 -0.470 0.000 2.028 551 c HN 0.284 nan 8.230 nan 0.000 0.477 552 L N 0.198 121.206 121.223 -0.359 0.000 2.093 552 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 552 L C 2.977 179.702 176.870 -0.241 0.000 1.085 552 L CA 1.674 56.373 54.840 -0.236 0.000 0.755 552 L CB -0.787 41.184 42.059 -0.147 0.000 0.904 552 L HN 0.386 nan 8.230 nan 0.000 0.435 553 R N -0.435 119.929 120.500 -0.227 0.000 2.075 553 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 553 R C 2.198 178.402 176.300 -0.161 0.000 1.126 553 R CA 1.976 57.981 56.100 -0.159 0.000 0.963 553 R CB -0.121 30.113 30.300 -0.110 0.000 0.858 553 R HN 0.249 nan 8.270 nan 0.000 0.435 554 T N -0.999 113.428 114.554 -0.212 0.000 2.851 554 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 554 T C 1.679 176.259 174.700 -0.199 0.000 1.043 554 T CA 1.160 63.196 62.100 -0.106 0.000 1.140 554 T CB 0.020 68.934 68.868 0.076 0.000 0.872 554 T HN 0.365 nan 8.240 nan 0.000 0.446 555 c N 0.876 119.246 118.600 -0.384 0.000 3.188 555 c HA 0.463 5.033 4.570 -0.000 0.000 0.315 555 c C 1.758 175.323 174.090 -0.876 0.000 1.285 555 c CA -1.334 54.631 56.329 -0.607 0.000 1.729 555 c CB -0.894 41.242 42.510 -0.622 0.000 2.257 555 c HN 0.616 nan 8.230 nan 0.000 0.645 556 G N 0.400 108.857 108.800 -0.571 0.000 2.093 556 G HA2 0.322 4.282 3.960 -0.000 0.000 0.250 556 G HA3 0.322 4.282 3.960 -0.000 0.000 0.250 556 G C 1.132 175.855 174.900 -0.296 0.000 1.056 556 G CA 0.981 45.861 45.100 -0.366 0.000 0.916 556 G HN 1.317 nan 8.290 nan 0.000 0.421 557 G N 0.642 109.355 108.800 -0.145 0.000 2.143 557 G HA2 0.153 4.112 3.960 -0.000 0.000 0.248 557 G HA3 0.153 4.112 3.960 -0.000 0.000 0.248 557 G C 0.705 175.556 174.900 -0.081 0.000 0.991 557 G CA 0.802 45.875 45.100 -0.045 0.000 0.689 557 G HN 1.917 nan 8.290 nan 0.000 0.522 558 A N 0.000 122.695 122.820 -0.209 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.955 52.037 -0.137 0.000 0.000 558 A CB 0.000 18.805 19.000 -0.326 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000