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 3btt_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcTARIIRYF 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 0.000 176.301 176.300 0.002 0.000 2.045 503 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 503 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 504 F N 0.875 120.850 119.950 0.041 0.000 2.333 504 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 504 F C 1.730 177.592 175.800 0.105 0.000 1.083 504 F CA 0.406 58.436 58.000 0.050 0.000 1.395 504 F CB -0.786 38.232 39.000 0.030 0.000 1.056 504 F HN 0.296 nan 8.300 nan 0.000 0.529 505 c N 1.323 119.711 118.600 -0.353 0.000 2.456 505 c HA 0.072 4.642 4.570 -0.000 0.000 0.279 505 c C 2.447 176.641 174.090 0.174 0.000 1.427 505 c CA 0.408 56.686 56.329 -0.086 0.000 1.778 505 c CB -1.566 40.749 42.510 -0.324 0.000 1.842 505 c HN 0.595 nan 8.230 nan 0.000 0.531 506 L N -0.047 121.236 121.223 0.100 0.000 2.607 506 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 506 L C 0.647 177.585 176.870 0.113 0.000 1.123 506 L CA 0.341 55.255 54.840 0.124 0.000 0.890 506 L CB -0.385 41.717 42.059 0.071 0.000 1.103 506 L HN 0.264 nan 8.230 nan 0.000 0.468 507 E N 2.361 122.636 120.200 0.126 0.000 2.354 507 E HA 0.228 4.578 4.350 -0.000 0.000 0.269 507 E C -2.095 174.537 176.600 0.053 0.000 1.036 507 E CA -1.864 54.585 56.400 0.082 0.000 0.876 507 E CB 0.545 30.295 29.700 0.084 0.000 1.009 507 E HN -0.024 nan 8.360 nan 0.000 0.416 508 P HA 0.144 nan 4.420 nan 0.000 0.272 508 P C -2.403 174.726 177.300 -0.286 0.000 1.230 508 P CA -1.206 61.814 63.100 -0.133 0.000 0.788 508 P CB -0.361 31.280 31.700 -0.099 0.000 0.949 509 P HA 0.045 nan 4.420 nan 0.000 0.268 509 P C -1.203 175.819 177.300 -0.463 0.000 1.205 509 P CA 0.268 62.765 63.100 -1.005 0.000 0.771 509 P CB 0.231 30.690 31.700 -2.068 0.000 0.858 510 Y N 1.740 121.805 120.300 -0.391 0.000 2.388 510 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 510 Y C 1.303 177.341 175.900 0.231 0.000 0.963 510 Y CA -0.073 57.993 58.100 -0.057 0.000 1.240 510 Y CB 1.032 39.481 38.460 -0.018 0.000 1.118 510 Y HN 0.277 nan 8.280 nan 0.000 0.484 511 T N 3.799 118.242 114.554 -0.185 0.000 2.857 511 T HA 0.240 4.590 4.350 -0.000 0.000 0.266 511 T C 0.747 175.253 174.700 -0.323 0.000 1.048 511 T CA 1.389 63.461 62.100 -0.046 0.000 1.139 511 T CB -0.742 68.089 68.868 -0.062 0.000 0.874 511 T HN 1.146 nan 8.240 nan 0.000 0.455 512 G N 1.456 109.703 108.800 -0.921 0.000 2.756 512 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.678 512 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.678 512 G C -1.907 172.824 174.900 -0.282 0.000 1.349 512 G CA -0.291 44.406 45.100 -0.672 0.000 0.847 512 G HN 0.157 nan 8.290 nan 0.000 0.548 513 P HA 0.096 nan 4.420 nan 0.000 0.222 513 P C 1.135 178.380 177.300 -0.092 0.000 1.153 513 P CA 1.007 64.063 63.100 -0.073 0.000 0.798 513 P CB 0.014 31.707 31.700 -0.010 0.000 0.796 514 c N 1.332 119.858 118.600 -0.123 0.000 2.689 514 c HA 0.205 4.775 4.570 -0.000 0.000 0.409 514 c C 1.844 175.841 174.090 -0.155 0.000 1.293 514 c CA 0.428 56.675 56.329 -0.136 0.000 2.136 514 c CB 0.071 42.481 42.510 -0.166 0.000 2.719 514 c HN 0.358 nan 8.230 nan 0.000 0.644 515 T N -0.881 113.599 114.554 -0.123 0.000 3.258 515 T HA 0.477 4.827 4.350 -0.000 0.000 0.263 515 T C 0.298 174.931 174.700 -0.113 0.000 0.983 515 T CA -0.040 61.994 62.100 -0.109 0.000 0.907 515 T CB -0.159 68.663 68.868 -0.075 0.000 1.096 515 T HN 0.858 nan 8.240 nan 0.000 0.556 516 A N 1.428 124.161 122.820 -0.145 0.000 2.327 516 A HA 0.670 4.990 4.320 -0.000 0.000 0.255 516 A C 0.690 178.192 177.584 -0.137 0.000 1.099 516 A CA -0.752 51.204 52.037 -0.136 0.000 0.801 516 A CB 0.412 19.316 19.000 -0.161 0.000 1.062 516 A HN 0.383 nan 8.150 nan 0.000 0.496 517 R N 1.128 121.565 120.500 -0.104 0.000 2.494 517 R HA 0.405 4.745 4.340 -0.000 0.000 0.284 517 R C -1.690 174.560 176.300 -0.083 0.000 1.525 517 R CA -0.064 55.981 56.100 -0.091 0.000 1.460 517 R CB -0.165 30.096 30.300 -0.064 0.000 1.134 517 R HN 0.687 nan 8.270 nan 0.000 0.592 518 I N 4.611 125.122 120.570 -0.098 0.000 2.321 518 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 518 I C 0.504 176.561 176.117 -0.100 0.000 0.998 518 I CA -0.747 60.517 61.300 -0.059 0.000 1.227 518 I CB 1.838 39.837 38.000 -0.002 0.000 1.368 518 I HN 0.272 nan 8.210 nan 0.000 0.466 519 I N 7.209 127.719 120.570 -0.100 0.000 2.396 519 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 519 I C 0.406 176.408 176.117 -0.191 0.000 1.056 519 I CA -0.106 61.089 61.300 -0.175 0.000 1.365 519 I CB 0.035 37.958 38.000 -0.128 0.000 1.407 519 I HN 0.496 nan 8.210 nan 0.000 0.509 520 R N 4.840 125.111 120.500 -0.382 0.000 2.950 520 R HA 0.573 4.913 4.340 -0.000 0.000 0.253 520 R C -1.376 174.859 176.300 -0.108 0.000 1.168 520 R CA -1.114 54.854 56.100 -0.220 0.000 1.014 520 R CB 1.640 31.720 30.300 -0.367 0.000 1.228 520 R HN 0.301 nan 8.270 nan 0.000 0.487 521 Y N 0.225 120.733 120.300 0.346 0.000 2.468 521 Y HA 0.506 5.056 4.550 -0.000 0.000 0.342 521 Y C -0.009 176.385 175.900 0.822 0.000 1.021 521 Y CA -0.771 57.641 58.100 0.520 0.000 1.079 521 Y CB 1.446 40.105 38.460 0.331 0.000 1.226 521 Y HN 0.468 nan 8.280 nan 0.000 0.460 522 F N 0.124 120.457 119.950 0.638 0.000 2.613 522 F HA 0.543 5.070 4.527 -0.000 0.000 0.310 522 F C -1.865 174.167 175.800 0.386 0.000 1.085 522 F CA -1.921 56.366 58.000 0.479 0.000 0.945 522 F CB 0.812 39.849 39.000 0.061 0.000 1.298 522 F HN 0.395 nan 8.300 nan 0.000 0.455 523 Y N 3.471 123.919 120.300 0.246 0.000 2.393 523 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 523 Y C -0.271 175.605 175.900 -0.040 0.000 1.029 523 Y CA -0.385 57.715 58.100 -0.001 0.000 1.239 523 Y CB 0.399 38.899 38.460 0.067 0.000 1.170 523 Y HN 0.763 nan 8.280 nan 0.000 0.515 524 N N 5.120 123.348 118.700 -0.786 0.000 2.589 524 N HA 0.223 4.963 4.740 -0.000 0.000 0.232 524 N C 0.405 175.501 175.510 -0.690 0.000 1.015 524 N CA 0.400 53.152 53.050 -0.498 0.000 0.931 524 N CB 1.102 39.321 38.487 -0.447 0.000 1.150 524 N HN 0.867 nan 8.380 nan 0.000 0.512 525 A N 3.574 126.108 122.820 -0.476 0.000 2.019 525 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 525 A C 2.209 179.700 177.584 -0.155 0.000 1.164 525 A CA 2.127 53.994 52.037 -0.284 0.000 0.644 525 A CB -0.530 18.512 19.000 0.070 0.000 0.805 525 A HN 0.682 nan 8.150 nan 0.000 0.449 526 K N -0.669 119.661 120.400 -0.116 0.000 2.097 526 K HA 0.305 4.625 4.320 -0.000 0.000 0.205 526 K C 2.168 178.717 176.600 -0.085 0.000 1.050 526 K CA 1.707 57.956 56.287 -0.064 0.000 0.938 526 K CB -1.061 31.422 32.500 -0.027 0.000 0.718 526 K HN 0.891 nan 8.250 nan 0.000 0.442 527 A N -0.896 121.841 122.820 -0.139 0.000 2.195 527 A HA 0.458 4.778 4.320 -0.000 0.000 0.210 527 A C 2.023 179.519 177.584 -0.148 0.000 1.165 527 A CA 1.117 53.078 52.037 -0.127 0.000 0.806 527 A CB -0.415 18.505 19.000 -0.134 0.000 0.847 527 A HN 1.578 nan 8.150 nan 0.000 0.482 528 G N -0.851 107.813 108.800 -0.227 0.000 2.198 528 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.260 528 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.260 528 G C -0.171 174.637 174.900 -0.153 0.000 1.025 528 G CA 0.789 45.793 45.100 -0.159 0.000 0.769 528 G HN 1.561 nan 8.290 nan 0.000 0.507 529 L N -4.249 116.781 121.223 -0.321 0.000 2.600 529 L HA 0.844 5.184 4.340 -0.000 0.000 0.257 529 L C 0.024 176.728 176.870 -0.276 0.000 1.048 529 L CA -2.145 52.586 54.840 -0.183 0.000 0.869 529 L CB 0.362 42.360 42.059 -0.102 0.000 1.482 529 L HN 0.117 nan 8.230 nan 0.000 0.408 530 c N 1.033 119.581 118.600 -0.086 0.000 2.415 530 c HA 0.714 5.284 4.570 -0.000 0.000 0.369 530 c C 0.207 174.270 174.090 -0.045 0.000 1.279 530 c CA -0.173 56.126 56.329 -0.050 0.000 1.886 530 c CB 0.106 42.666 42.510 0.084 0.000 2.468 530 c HN 0.723 nan 8.230 nan 0.000 0.553 531 Q N 0.961 120.588 119.800 -0.289 0.000 2.445 531 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 531 Q C -0.138 175.848 176.000 -0.024 0.000 1.101 531 Q CA -0.433 55.252 55.803 -0.197 0.000 0.833 531 Q CB 2.153 30.676 28.738 -0.358 0.000 1.416 531 Q HN 0.804 nan 8.270 nan 0.000 0.451 532 T N -1.305 113.240 114.554 -0.016 0.000 2.918 532 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 532 T C -0.405 174.507 174.700 0.352 0.000 1.001 532 T CA -0.508 61.550 62.100 -0.070 0.000 1.041 532 T CB 0.495 69.192 68.868 -0.285 0.000 1.028 532 T HN 0.508 nan 8.240 nan 0.000 0.511 533 F N -1.166 118.835 119.950 0.085 0.000 2.713 533 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 533 F C -1.868 173.958 175.800 0.043 0.000 1.141 533 F CA -1.725 56.326 58.000 0.084 0.000 0.939 533 F CB 0.716 39.748 39.000 0.054 0.000 1.325 533 F HN 0.453 nan 8.300 nan 0.000 0.453 534 V N 3.199 123.094 119.914 -0.032 0.000 2.406 534 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 534 V C -0.975 175.046 176.094 -0.121 0.000 1.043 534 V CA -0.384 61.833 62.300 -0.138 0.000 0.915 534 V CB 0.540 32.342 31.823 -0.035 0.000 0.988 534 V HN 0.734 nan 8.190 nan 0.000 0.466 535 Y N 3.718 123.774 120.300 -0.406 0.000 2.330 535 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 535 Y C 1.163 176.982 175.900 -0.134 0.000 1.036 535 Y CA -0.952 57.003 58.100 -0.242 0.000 1.125 535 Y CB 1.892 40.160 38.460 -0.320 0.000 1.194 535 Y HN 0.601 nan 8.280 nan 0.000 0.469 536 G N 2.188 110.662 108.800 -0.543 0.000 2.598 536 G HA2 0.260 4.220 3.960 -0.000 0.000 0.215 536 G HA3 0.260 4.220 3.960 -0.000 0.000 0.215 536 G C 1.021 175.515 174.900 -0.677 0.000 1.131 536 G CA 0.475 45.270 45.100 -0.510 0.000 0.785 536 G HN 1.652 nan 8.290 nan 0.000 0.539 537 G N -1.897 106.088 108.800 -1.358 0.000 2.231 537 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.206 537 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.206 537 G C 0.332 174.975 174.900 -0.429 0.000 0.996 537 G CA 0.325 44.965 45.100 -0.767 0.000 0.645 537 G HN 1.551 nan 8.290 nan 0.000 0.498 538 c N -2.116 116.256 118.600 -0.381 0.000 3.239 538 c HA 0.842 5.412 4.570 -0.000 0.000 0.317 538 c C 0.742 174.963 174.090 0.219 0.000 1.310 538 c CA -0.191 56.156 56.329 0.031 0.000 1.371 538 c CB 1.386 43.891 42.510 -0.009 0.000 1.714 538 c HN 1.113 nan 8.230 nan 0.000 0.473 539 R N -0.080 120.571 120.500 0.251 0.000 3.423 539 R HA -0.102 4.238 4.340 -0.000 0.000 0.271 539 R C 0.430 176.968 176.300 0.396 0.000 1.093 539 R CA 0.836 57.101 56.100 0.276 0.000 0.730 539 R CB -1.941 28.524 30.300 0.276 0.000 1.190 539 R HN 1.478 nan 8.270 nan 0.000 0.437 540 A N 1.288 124.314 122.820 0.343 0.000 2.498 540 A HA 0.221 4.541 4.320 -0.000 0.000 0.239 540 A C 0.736 178.352 177.584 0.053 0.000 1.068 540 A CA 0.347 52.475 52.037 0.151 0.000 0.766 540 A CB 0.424 19.300 19.000 -0.206 0.000 1.003 540 A HN 0.279 nan 8.150 nan 0.000 0.497 541 K N 0.776 121.199 120.400 0.037 0.000 2.399 541 K HA 0.317 4.636 4.320 -0.000 0.000 0.247 541 K C 0.975 177.478 176.600 -0.162 0.000 1.036 541 K CA -0.778 55.461 56.287 -0.081 0.000 0.977 541 K CB 0.721 33.169 32.500 -0.086 0.000 1.272 541 K HN 0.670 nan 8.250 nan 0.000 0.501 542 R N 0.546 120.908 120.500 -0.230 0.000 2.148 542 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 542 R C 0.692 176.824 176.300 -0.280 0.000 1.088 542 R CA 0.606 56.449 56.100 -0.429 0.000 0.985 542 R CB -0.168 29.547 30.300 -0.975 0.000 0.880 542 R HN 0.365 nan 8.270 nan 0.000 0.451 543 N N 1.958 120.685 118.700 0.045 0.000 3.050 543 N HA -0.036 4.704 4.740 -0.000 0.000 0.289 543 N C -1.405 174.117 175.510 0.020 0.000 1.209 543 N CA 0.146 53.318 53.050 0.203 0.000 1.154 543 N CB -0.272 38.427 38.487 0.354 0.000 1.444 543 N HN 0.082 nan 8.380 nan 0.000 0.529 544 N N 2.409 120.856 118.700 -0.421 0.000 2.616 544 N HA 0.190 4.930 4.740 -0.000 0.000 0.281 544 N C -1.886 173.332 175.510 -0.487 0.000 1.145 544 N CA -0.219 52.760 53.050 -0.118 0.000 0.919 544 N CB 0.261 38.659 38.487 -0.148 0.000 1.509 544 N HN -0.031 nan 8.380 nan 0.000 0.537 545 F N 1.396 121.515 119.950 0.281 0.000 2.593 545 F HA 0.497 5.024 4.527 -0.000 0.000 0.320 545 F C 1.629 177.561 175.800 0.219 0.000 1.060 545 F CA -0.783 57.339 58.000 0.203 0.000 0.940 545 F CB 1.990 41.107 39.000 0.196 0.000 1.268 545 F HN 0.235 nan 8.300 nan 0.000 0.475 546 K N 0.107 120.701 120.400 0.325 0.000 2.365 546 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 546 K C 0.070 176.814 176.600 0.241 0.000 1.042 546 K CA 0.630 57.063 56.287 0.243 0.000 0.987 546 K CB 0.222 32.809 32.500 0.145 0.000 0.779 546 K HN 0.626 nan 8.250 nan 0.000 0.484 547 S N -2.011 113.752 115.700 0.106 0.000 2.607 547 S HA 0.544 5.014 4.470 -0.000 0.000 0.273 547 S C 0.492 174.707 174.600 -0.642 0.000 1.148 547 S CA -0.579 57.475 58.200 -0.244 0.000 0.833 547 S CB 1.792 64.918 63.200 -0.124 0.000 1.130 547 S HN -0.026 nan 8.310 nan 0.000 0.470 548 A N 0.820 122.986 122.820 -1.089 0.000 1.969 548 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 548 A C 1.731 179.087 177.584 -0.379 0.000 1.169 548 A CA 1.749 53.298 52.037 -0.814 0.000 0.635 548 A CB -1.075 17.566 19.000 -0.599 0.000 0.810 548 A HN 0.870 nan 8.150 nan 0.000 0.445 549 E N 0.611 120.642 120.200 -0.282 0.000 2.072 549 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 549 E C 1.494 177.982 176.600 -0.187 0.000 0.985 549 E CA 1.333 57.623 56.400 -0.183 0.000 0.801 549 E CB -0.234 29.393 29.700 -0.122 0.000 0.750 549 E HN 0.538 nan 8.360 nan 0.000 0.452 550 D N -0.221 120.076 120.400 -0.172 0.000 2.097 550 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 550 D C 1.988 178.016 176.300 -0.452 0.000 0.989 550 D CA 0.958 54.875 54.000 -0.138 0.000 0.827 550 D CB -0.669 40.172 40.800 0.068 0.000 0.966 550 D HN 0.231 nan 8.370 nan 0.000 0.456 551 c N 0.486 118.679 118.600 -0.678 0.000 2.413 551 c HA -0.109 4.461 4.570 -0.000 0.000 0.276 551 c C 2.823 176.523 174.090 -0.649 0.000 1.236 551 c CA 0.522 56.137 56.329 -1.190 0.000 1.735 551 c CB -1.236 40.962 42.510 -0.520 0.000 2.031 551 c HN 0.288 nan 8.230 nan 0.000 0.474 552 L N 0.187 121.197 121.223 -0.355 0.000 2.093 552 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 552 L C 2.973 179.702 176.870 -0.236 0.000 1.085 552 L CA 1.743 56.445 54.840 -0.230 0.000 0.755 552 L CB -0.761 41.212 42.059 -0.143 0.000 0.904 552 L HN 0.384 nan 8.230 nan 0.000 0.435 553 R N -0.538 119.831 120.500 -0.219 0.000 2.081 553 R HA -0.148 4.191 4.340 -0.000 0.000 0.235 553 R C 2.143 178.351 176.300 -0.152 0.000 1.131 553 R CA 1.997 58.006 56.100 -0.152 0.000 0.960 553 R CB -0.125 30.112 30.300 -0.105 0.000 0.856 553 R HN 0.264 nan 8.270 nan 0.000 0.436 554 T N -1.055 113.380 114.554 -0.198 0.000 2.809 554 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 554 T C 1.678 176.263 174.700 -0.192 0.000 1.039 554 T CA 1.142 63.187 62.100 -0.092 0.000 1.141 554 T CB 0.026 68.958 68.868 0.106 0.000 0.869 554 T HN 0.360 nan 8.240 nan 0.000 0.437 555 c N 1.027 119.403 118.600 -0.374 0.000 3.019 555 c HA 0.458 5.028 4.570 -0.000 0.000 0.295 555 c C 1.757 175.321 174.090 -0.878 0.000 1.256 555 c CA -1.358 54.607 56.329 -0.608 0.000 1.706 555 c CB -0.921 41.211 42.510 -0.631 0.000 2.153 555 c HN 0.614 nan 8.230 nan 0.000 0.618 556 G N 0.333 108.790 108.800 -0.572 0.000 2.109 556 G HA2 0.338 4.298 3.960 -0.000 0.000 0.249 556 G HA3 0.338 4.298 3.960 -0.000 0.000 0.249 556 G C 1.122 175.848 174.900 -0.289 0.000 1.126 556 G CA 1.000 45.881 45.100 -0.364 0.000 0.923 556 G HN 1.263 nan 8.290 nan 0.000 0.439 557 G N 0.643 109.346 108.800 -0.162 0.000 2.141 557 G HA2 0.162 4.122 3.960 -0.000 0.000 0.242 557 G HA3 0.162 4.122 3.960 -0.000 0.000 0.242 557 G C 0.701 175.548 174.900 -0.089 0.000 0.982 557 G CA 0.717 45.778 45.100 -0.065 0.000 0.662 557 G HN 1.884 nan 8.290 nan 0.000 0.527 558 A N 0.000 122.694 122.820 -0.210 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 -0.133 0.000 0.000 558 A CB 0.000 18.811 19.000 -0.314 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000