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 3btm_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcMARIIRYF 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 0.000 176.279 176.300 -0.035 0.000 2.045 503 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 503 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 504 F N 0.724 120.699 119.950 0.042 0.000 2.451 504 F HA 0.054 4.580 4.527 -0.000 0.000 0.299 504 F C 1.700 177.561 175.800 0.102 0.000 1.101 504 F CA 0.245 58.274 58.000 0.048 0.000 1.436 504 F CB -0.782 38.234 39.000 0.027 0.000 1.074 504 F HN 0.285 nan 8.300 nan 0.000 0.553 505 c N 1.213 119.583 118.600 -0.382 0.000 2.456 505 c HA 0.095 4.665 4.570 -0.000 0.000 0.279 505 c C 2.453 176.648 174.090 0.174 0.000 1.427 505 c CA 0.383 56.663 56.329 -0.083 0.000 1.778 505 c CB -1.498 40.834 42.510 -0.297 0.000 1.842 505 c HN 0.598 nan 8.230 nan 0.000 0.531 506 L N -0.058 121.221 121.223 0.093 0.000 2.607 506 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 506 L C 0.704 177.637 176.870 0.105 0.000 1.123 506 L CA 0.365 55.274 54.840 0.115 0.000 0.890 506 L CB -0.373 41.724 42.059 0.063 0.000 1.103 506 L HN 0.279 nan 8.230 nan 0.000 0.468 507 E N 2.453 122.723 120.200 0.117 0.000 2.354 507 E HA 0.209 4.559 4.350 -0.000 0.000 0.269 507 E C -2.082 174.547 176.600 0.048 0.000 1.036 507 E CA -1.749 54.696 56.400 0.075 0.000 0.876 507 E CB 0.569 30.316 29.700 0.079 0.000 1.009 507 E HN -0.007 nan 8.360 nan 0.000 0.416 508 P HA 0.145 nan 4.420 nan 0.000 0.272 508 P C -2.412 174.718 177.300 -0.285 0.000 1.230 508 P CA -1.206 61.812 63.100 -0.136 0.000 0.788 508 P CB -0.312 31.325 31.700 -0.106 0.000 0.949 509 P HA 0.048 nan 4.420 nan 0.000 0.268 509 P C -1.215 175.816 177.300 -0.448 0.000 1.205 509 P CA 0.272 62.768 63.100 -1.007 0.000 0.771 509 P CB 0.235 30.666 31.700 -2.115 0.000 0.858 510 Y N 1.574 121.653 120.300 -0.367 0.000 2.388 510 Y HA 0.234 4.783 4.550 -0.000 0.000 0.328 510 Y C 1.296 177.344 175.900 0.247 0.000 0.963 510 Y CA -0.110 57.965 58.100 -0.041 0.000 1.240 510 Y CB 1.044 39.500 38.460 -0.008 0.000 1.118 510 Y HN 0.274 nan 8.280 nan 0.000 0.484 511 T N 3.862 118.336 114.554 -0.132 0.000 2.821 511 T HA 0.229 4.579 4.350 -0.000 0.000 0.267 511 T C 0.765 175.280 174.700 -0.308 0.000 1.046 511 T CA 1.429 63.515 62.100 -0.023 0.000 1.139 511 T CB -0.752 68.084 68.868 -0.054 0.000 0.871 511 T HN 1.158 nan 8.240 nan 0.000 0.454 512 G N 1.454 109.709 108.800 -0.908 0.000 2.795 512 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.664 512 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.664 512 G C -1.960 172.752 174.900 -0.313 0.000 1.381 512 G CA -0.283 44.402 45.100 -0.692 0.000 0.853 512 G HN 0.161 nan 8.290 nan 0.000 0.545 513 P HA 0.132 nan 4.420 nan 0.000 0.227 513 P C 1.037 178.274 177.300 -0.107 0.000 1.161 513 P CA 0.808 63.853 63.100 -0.092 0.000 0.788 513 P CB 0.057 31.741 31.700 -0.025 0.000 0.822 514 c N 1.231 119.744 118.600 -0.146 0.000 2.657 514 c HA 0.234 4.804 4.570 -0.000 0.000 0.404 514 c C 1.855 175.848 174.090 -0.163 0.000 1.291 514 c CA -0.306 55.932 56.329 -0.151 0.000 2.218 514 c CB -0.182 42.220 42.510 -0.180 0.000 2.687 514 c HN 0.203 nan 8.230 nan 0.000 0.634 515 M N 2.045 121.569 119.600 -0.126 0.000 2.626 515 M HA 0.178 4.658 4.480 -0.000 0.000 0.262 515 M C 0.728 176.959 176.300 -0.114 0.000 1.256 515 M CA 0.141 55.376 55.300 -0.108 0.000 0.981 515 M CB -1.571 30.984 32.600 -0.075 0.000 1.492 515 M HN 0.809 nan 8.290 nan 0.000 0.474 516 A N 1.029 123.759 122.820 -0.150 0.000 2.257 516 A HA 0.588 4.908 4.320 -0.000 0.000 0.289 516 A C 0.552 178.056 177.584 -0.132 0.000 1.095 516 A CA -0.414 51.542 52.037 -0.134 0.000 0.836 516 A CB 0.874 19.781 19.000 -0.156 0.000 1.111 516 A HN 0.407 nan 8.150 nan 0.000 0.497 517 R N 1.211 121.651 120.500 -0.099 0.000 2.564 517 R HA 0.401 4.741 4.340 -0.000 0.000 0.282 517 R C -1.687 174.566 176.300 -0.078 0.000 1.573 517 R CA -0.068 55.981 56.100 -0.086 0.000 1.588 517 R CB -0.283 29.980 30.300 -0.061 0.000 1.154 517 R HN 0.683 nan 8.270 nan 0.000 0.606 518 I N 4.610 125.126 120.570 -0.091 0.000 2.321 518 I HA 0.340 4.509 4.170 -0.000 0.000 0.291 518 I C 0.520 176.578 176.117 -0.098 0.000 0.998 518 I CA -0.749 60.519 61.300 -0.053 0.000 1.227 518 I CB 1.835 39.841 38.000 0.010 0.000 1.368 518 I HN 0.249 nan 8.210 nan 0.000 0.466 519 I N 7.115 127.625 120.570 -0.099 0.000 2.396 519 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 519 I C 0.422 176.423 176.117 -0.193 0.000 1.056 519 I CA -0.188 61.007 61.300 -0.175 0.000 1.365 519 I CB 0.087 38.009 38.000 -0.130 0.000 1.407 519 I HN 0.509 nan 8.210 nan 0.000 0.509 520 R N 4.783 125.060 120.500 -0.372 0.000 2.950 520 R HA 0.584 4.923 4.340 -0.000 0.000 0.253 520 R C -1.381 174.846 176.300 -0.122 0.000 1.168 520 R CA -1.099 54.874 56.100 -0.213 0.000 1.014 520 R CB 1.629 31.732 30.300 -0.328 0.000 1.228 520 R HN 0.307 nan 8.270 nan 0.000 0.487 521 Y N 0.142 120.647 120.300 0.343 0.000 2.468 521 Y HA 0.505 5.055 4.550 -0.000 0.000 0.342 521 Y C -0.078 176.301 175.900 0.798 0.000 1.021 521 Y CA -0.789 57.615 58.100 0.507 0.000 1.079 521 Y CB 1.509 40.166 38.460 0.329 0.000 1.226 521 Y HN 0.465 nan 8.280 nan 0.000 0.460 522 F N 0.133 120.459 119.950 0.627 0.000 2.601 522 F HA 0.540 5.067 4.527 -0.000 0.000 0.309 522 F C -1.876 174.156 175.800 0.387 0.000 1.089 522 F CA -1.906 56.373 58.000 0.465 0.000 0.940 522 F CB 0.768 39.795 39.000 0.046 0.000 1.273 522 F HN 0.395 nan 8.300 nan 0.000 0.450 523 Y N 3.459 123.891 120.300 0.221 0.000 2.393 523 Y HA 0.343 4.893 4.550 -0.000 0.000 0.338 523 Y C -0.274 175.593 175.900 -0.055 0.000 1.029 523 Y CA -0.388 57.709 58.100 -0.005 0.000 1.239 523 Y CB 0.450 38.959 38.460 0.080 0.000 1.170 523 Y HN 0.767 nan 8.280 nan 0.000 0.515 524 N N 5.119 123.335 118.700 -0.806 0.000 2.678 524 N HA 0.230 4.970 4.740 -0.000 0.000 0.231 524 N C 0.423 175.516 175.510 -0.695 0.000 1.038 524 N CA 0.407 53.150 53.050 -0.511 0.000 0.932 524 N CB 1.025 39.247 38.487 -0.442 0.000 1.176 524 N HN 0.868 nan 8.380 nan 0.000 0.511 525 A N 3.517 126.037 122.820 -0.499 0.000 2.024 525 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 525 A C 2.238 179.726 177.584 -0.159 0.000 1.164 525 A CA 2.246 54.107 52.037 -0.294 0.000 0.643 525 A CB -0.560 18.469 19.000 0.048 0.000 0.806 525 A HN 0.677 nan 8.150 nan 0.000 0.451 526 K N -0.659 119.670 120.400 -0.119 0.000 2.057 526 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 526 K C 2.252 178.802 176.600 -0.084 0.000 1.050 526 K CA 1.773 58.021 56.287 -0.065 0.000 0.935 526 K CB -1.183 31.300 32.500 -0.029 0.000 0.715 526 K HN 0.921 nan 8.250 nan 0.000 0.439 527 A N -0.838 121.903 122.820 -0.132 0.000 2.132 527 A HA 0.443 4.763 4.320 -0.000 0.000 0.213 527 A C 2.052 179.554 177.584 -0.135 0.000 1.154 527 A CA 1.178 53.144 52.037 -0.118 0.000 0.753 527 A CB -0.501 18.426 19.000 -0.123 0.000 0.826 527 A HN 1.639 nan 8.150 nan 0.000 0.469 528 G N -1.029 107.644 108.800 -0.212 0.000 2.198 528 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.257 528 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.257 528 G C -0.175 174.654 174.900 -0.120 0.000 1.042 528 G CA 0.753 45.771 45.100 -0.138 0.000 0.791 528 G HN 1.566 nan 8.290 nan 0.000 0.502 529 L N -4.342 116.711 121.223 -0.283 0.000 2.600 529 L HA 0.857 5.197 4.340 -0.000 0.000 0.257 529 L C 0.036 176.761 176.870 -0.242 0.000 1.048 529 L CA -2.050 52.704 54.840 -0.144 0.000 0.869 529 L CB 0.303 42.312 42.059 -0.084 0.000 1.482 529 L HN 0.127 nan 8.230 nan 0.000 0.408 530 c N 0.807 119.367 118.600 -0.066 0.000 2.369 530 c HA 0.764 5.334 4.570 -0.000 0.000 0.358 530 c C 0.103 174.160 174.090 -0.054 0.000 1.274 530 c CA -0.184 56.118 56.329 -0.045 0.000 1.935 530 c CB 0.440 43.011 42.510 0.101 0.000 2.431 530 c HN 0.722 nan 8.230 nan 0.000 0.545 531 Q N 0.775 120.401 119.800 -0.290 0.000 2.445 531 Q HA 0.562 4.902 4.340 -0.000 0.000 0.281 531 Q C -0.318 175.669 176.000 -0.021 0.000 1.101 531 Q CA -0.437 55.254 55.803 -0.187 0.000 0.833 531 Q CB 2.173 30.718 28.738 -0.322 0.000 1.416 531 Q HN 0.806 nan 8.270 nan 0.000 0.451 532 T N -1.212 113.344 114.554 0.005 0.000 2.922 532 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 532 T C -0.383 174.536 174.700 0.366 0.000 1.005 532 T CA -0.508 61.566 62.100 -0.043 0.000 1.061 532 T CB 0.463 69.182 68.868 -0.248 0.000 1.007 532 T HN 0.498 nan 8.240 nan 0.000 0.502 533 F N -0.973 119.035 119.950 0.097 0.000 2.711 533 F HA 0.703 5.230 4.527 -0.000 0.000 0.313 533 F C -1.838 173.987 175.800 0.041 0.000 1.141 533 F CA -1.757 56.294 58.000 0.085 0.000 0.941 533 F CB 0.757 39.779 39.000 0.037 0.000 1.349 533 F HN 0.442 nan 8.300 nan 0.000 0.464 534 V N 3.055 122.943 119.914 -0.044 0.000 2.406 534 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 534 V C -1.035 174.970 176.094 -0.148 0.000 1.043 534 V CA -0.430 61.779 62.300 -0.153 0.000 0.915 534 V CB 0.592 32.391 31.823 -0.041 0.000 0.988 534 V HN 0.735 nan 8.190 nan 0.000 0.466 535 Y N 3.689 123.729 120.300 -0.433 0.000 2.342 535 Y HA 0.603 5.153 4.550 -0.000 0.000 0.334 535 Y C 1.168 176.981 175.900 -0.145 0.000 1.067 535 Y CA -0.836 57.105 58.100 -0.265 0.000 1.128 535 Y CB 1.919 40.178 38.460 -0.336 0.000 1.200 535 Y HN 0.603 nan 8.280 nan 0.000 0.464 536 G N 2.127 110.596 108.800 -0.552 0.000 2.650 536 G HA2 0.271 4.231 3.960 -0.000 0.000 0.214 536 G HA3 0.271 4.231 3.960 -0.000 0.000 0.214 536 G C 1.014 175.513 174.900 -0.669 0.000 1.136 536 G CA 0.441 45.235 45.100 -0.511 0.000 0.789 536 G HN 1.644 nan 8.290 nan 0.000 0.536 537 G N -1.863 106.137 108.800 -1.334 0.000 2.231 537 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.206 537 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.206 537 G C 0.326 174.957 174.900 -0.449 0.000 0.996 537 G CA 0.314 44.960 45.100 -0.757 0.000 0.645 537 G HN 1.562 nan 8.290 nan 0.000 0.498 538 c N -2.237 116.101 118.600 -0.437 0.000 3.239 538 c HA 0.841 5.411 4.570 -0.000 0.000 0.317 538 c C 0.714 174.913 174.090 0.183 0.000 1.310 538 c CA -0.176 56.153 56.329 -0.000 0.000 1.371 538 c CB 1.345 43.838 42.510 -0.027 0.000 1.714 538 c HN 1.125 nan 8.230 nan 0.000 0.473 539 R N -0.061 120.583 120.500 0.240 0.000 3.423 539 R HA -0.090 4.250 4.340 -0.000 0.000 0.271 539 R C 0.435 176.975 176.300 0.399 0.000 1.093 539 R CA 0.813 57.075 56.100 0.271 0.000 0.730 539 R CB -1.895 28.565 30.300 0.267 0.000 1.190 539 R HN 1.522 nan 8.270 nan 0.000 0.437 540 A N 1.273 124.310 122.820 0.361 0.000 2.531 540 A HA 0.193 4.513 4.320 -0.000 0.000 0.236 540 A C 0.684 178.311 177.584 0.071 0.000 1.062 540 A CA 0.444 52.586 52.037 0.175 0.000 0.760 540 A CB 0.384 19.277 19.000 -0.180 0.000 0.995 540 A HN 0.292 nan 8.150 nan 0.000 0.501 541 K N 0.743 121.178 120.400 0.057 0.000 2.209 541 K HA 0.317 4.637 4.320 -0.000 0.000 0.238 541 K C 1.027 177.533 176.600 -0.156 0.000 1.028 541 K CA -0.760 55.485 56.287 -0.071 0.000 0.935 541 K CB 0.753 33.201 32.500 -0.086 0.000 1.162 541 K HN 0.673 nan 8.250 nan 0.000 0.485 542 R N 0.506 120.866 120.500 -0.234 0.000 2.148 542 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 542 R C 0.668 176.792 176.300 -0.294 0.000 1.088 542 R CA 0.654 56.491 56.100 -0.438 0.000 0.985 542 R CB -0.168 29.538 30.300 -0.990 0.000 0.880 542 R HN 0.353 nan 8.270 nan 0.000 0.451 543 N N 1.880 120.594 118.700 0.023 0.000 3.245 543 N HA -0.032 4.708 4.740 -0.000 0.000 0.296 543 N C -1.418 174.088 175.510 -0.008 0.000 1.254 543 N CA 0.091 53.242 53.050 0.169 0.000 1.190 543 N CB -0.251 38.439 38.487 0.338 0.000 1.460 543 N HN 0.068 nan 8.380 nan 0.000 0.538 544 N N 2.227 120.660 118.700 -0.445 0.000 2.616 544 N HA 0.208 4.948 4.740 -0.000 0.000 0.281 544 N C -1.912 173.302 175.510 -0.493 0.000 1.145 544 N CA -0.231 52.733 53.050 -0.143 0.000 0.919 544 N CB 0.262 38.665 38.487 -0.139 0.000 1.509 544 N HN -0.034 nan 8.380 nan 0.000 0.537 545 F N 1.411 121.524 119.950 0.270 0.000 2.577 545 F HA 0.491 5.018 4.527 -0.000 0.000 0.318 545 F C 1.604 177.538 175.800 0.223 0.000 1.065 545 F CA -0.798 57.321 58.000 0.199 0.000 0.929 545 F CB 2.040 41.156 39.000 0.194 0.000 1.237 545 F HN 0.242 nan 8.300 nan 0.000 0.468 546 K N 0.182 120.778 120.400 0.327 0.000 2.365 546 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 546 K C 0.063 176.816 176.600 0.255 0.000 1.042 546 K CA 0.623 57.059 56.287 0.248 0.000 0.987 546 K CB 0.182 32.770 32.500 0.146 0.000 0.779 546 K HN 0.627 nan 8.250 nan 0.000 0.484 547 S N -2.097 113.674 115.700 0.118 0.000 2.607 547 S HA 0.538 5.008 4.470 -0.000 0.000 0.273 547 S C 0.467 174.648 174.600 -0.698 0.000 1.148 547 S CA -0.573 57.464 58.200 -0.272 0.000 0.833 547 S CB 1.748 64.864 63.200 -0.139 0.000 1.130 547 S HN -0.035 nan 8.310 nan 0.000 0.470 548 A N 0.828 122.951 122.820 -1.161 0.000 1.969 548 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 548 A C 1.732 179.082 177.584 -0.391 0.000 1.169 548 A CA 1.777 53.320 52.037 -0.824 0.000 0.635 548 A CB -1.079 17.568 19.000 -0.588 0.000 0.810 548 A HN 0.871 nan 8.150 nan 0.000 0.445 549 E N 0.598 120.620 120.200 -0.296 0.000 2.072 549 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 549 E C 1.489 177.968 176.600 -0.203 0.000 0.985 549 E CA 1.355 57.639 56.400 -0.194 0.000 0.801 549 E CB -0.220 29.402 29.700 -0.130 0.000 0.750 549 E HN 0.538 nan 8.360 nan 0.000 0.452 550 D N -0.278 120.006 120.400 -0.194 0.000 2.117 550 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 550 D C 1.978 177.968 176.300 -0.517 0.000 0.982 550 D CA 0.874 54.767 54.000 -0.179 0.000 0.828 550 D CB -0.609 40.209 40.800 0.029 0.000 0.967 550 D HN 0.229 nan 8.370 nan 0.000 0.464 551 c N 0.534 118.705 118.600 -0.715 0.000 2.413 551 c HA -0.086 4.484 4.570 -0.000 0.000 0.276 551 c C 2.811 176.524 174.090 -0.628 0.000 1.236 551 c CA 0.443 56.074 56.329 -1.164 0.000 1.735 551 c CB -1.227 41.000 42.510 -0.471 0.000 2.031 551 c HN 0.286 nan 8.230 nan 0.000 0.474 552 L N 0.207 121.220 121.223 -0.350 0.000 2.083 552 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 552 L C 2.978 179.705 176.870 -0.239 0.000 1.083 552 L CA 1.719 56.421 54.840 -0.231 0.000 0.752 552 L CB -0.776 41.196 42.059 -0.146 0.000 0.899 552 L HN 0.401 nan 8.230 nan 0.000 0.433 553 R N -0.480 119.881 120.500 -0.231 0.000 2.066 553 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 553 R C 2.221 178.423 176.300 -0.163 0.000 1.131 553 R CA 1.997 57.999 56.100 -0.163 0.000 0.955 553 R CB -0.130 30.099 30.300 -0.117 0.000 0.851 553 R HN 0.257 nan 8.270 nan 0.000 0.432 554 T N -0.937 113.490 114.554 -0.211 0.000 2.809 554 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 554 T C 1.729 176.323 174.700 -0.178 0.000 1.039 554 T CA 1.207 63.249 62.100 -0.096 0.000 1.141 554 T CB -0.022 68.903 68.868 0.094 0.000 0.869 554 T HN 0.365 nan 8.240 nan 0.000 0.437 555 c N 0.952 119.341 118.600 -0.352 0.000 3.019 555 c HA 0.459 5.029 4.570 -0.000 0.000 0.295 555 c C 1.769 175.336 174.090 -0.872 0.000 1.256 555 c CA -1.349 54.636 56.329 -0.574 0.000 1.706 555 c CB -0.940 41.234 42.510 -0.561 0.000 2.153 555 c HN 0.620 nan 8.230 nan 0.000 0.618 556 G N 0.303 108.756 108.800 -0.579 0.000 2.109 556 G HA2 0.335 4.295 3.960 -0.000 0.000 0.249 556 G HA3 0.335 4.295 3.960 -0.000 0.000 0.249 556 G C 1.126 175.839 174.900 -0.311 0.000 1.126 556 G CA 0.979 45.845 45.100 -0.391 0.000 0.923 556 G HN 1.271 nan 8.290 nan 0.000 0.439 557 G N 0.627 109.318 108.800 -0.181 0.000 2.141 557 G HA2 0.156 4.116 3.960 -0.000 0.000 0.242 557 G HA3 0.156 4.116 3.960 -0.000 0.000 0.242 557 G C 0.714 175.562 174.900 -0.086 0.000 0.982 557 G CA 0.766 45.825 45.100 -0.068 0.000 0.662 557 G HN 1.898 nan 8.290 nan 0.000 0.527 558 A N 0.000 122.697 122.820 -0.205 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.967 52.037 -0.116 0.000 0.000 558 A CB 0.000 18.830 19.000 -0.283 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000