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 3btf_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcFARIIRYF 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 0.000 176.283 176.300 -0.028 0.000 2.045 503 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 503 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 504 F N 0.742 120.716 119.950 0.039 0.000 2.408 504 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 504 F C 1.728 177.590 175.800 0.102 0.000 1.090 504 F CA 0.390 58.418 58.000 0.046 0.000 1.427 504 F CB -0.826 38.190 39.000 0.026 0.000 1.070 504 F HN 0.292 nan 8.300 nan 0.000 0.549 505 c N 1.259 119.614 118.600 -0.407 0.000 2.456 505 c HA 0.063 4.633 4.570 -0.000 0.000 0.279 505 c C 2.458 176.648 174.090 0.167 0.000 1.427 505 c CA 0.441 56.706 56.329 -0.105 0.000 1.778 505 c CB -1.539 40.780 42.510 -0.319 0.000 1.842 505 c HN 0.599 nan 8.230 nan 0.000 0.531 506 L N -0.083 121.195 121.223 0.091 0.000 2.607 506 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 506 L C 0.664 177.597 176.870 0.105 0.000 1.123 506 L CA 0.315 55.226 54.840 0.118 0.000 0.890 506 L CB -0.381 41.718 42.059 0.066 0.000 1.103 506 L HN 0.242 nan 8.230 nan 0.000 0.468 507 E N 2.347 122.615 120.200 0.115 0.000 2.354 507 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 507 E C -2.076 174.550 176.600 0.042 0.000 1.036 507 E CA -1.837 54.606 56.400 0.072 0.000 0.876 507 E CB 0.481 30.226 29.700 0.075 0.000 1.009 507 E HN -0.018 nan 8.360 nan 0.000 0.416 508 P HA 0.160 nan 4.420 nan 0.000 0.272 508 P C -2.412 174.715 177.300 -0.288 0.000 1.230 508 P CA -1.245 61.771 63.100 -0.139 0.000 0.788 508 P CB -0.332 31.305 31.700 -0.105 0.000 0.949 509 P HA 0.039 nan 4.420 nan 0.000 0.268 509 P C -1.198 175.836 177.300 -0.443 0.000 1.205 509 P CA 0.295 62.790 63.100 -1.009 0.000 0.771 509 P CB 0.214 30.664 31.700 -2.084 0.000 0.858 510 Y N 1.761 121.841 120.300 -0.366 0.000 2.388 510 Y HA 0.227 4.776 4.550 -0.000 0.000 0.328 510 Y C 1.329 177.385 175.900 0.260 0.000 0.963 510 Y CA -0.095 57.983 58.100 -0.036 0.000 1.240 510 Y CB 1.013 39.467 38.460 -0.009 0.000 1.118 510 Y HN 0.281 nan 8.280 nan 0.000 0.484 511 T N 3.759 118.243 114.554 -0.117 0.000 2.857 511 T HA 0.234 4.584 4.350 -0.000 0.000 0.266 511 T C 0.730 175.248 174.700 -0.304 0.000 1.048 511 T CA 1.417 63.511 62.100 -0.010 0.000 1.139 511 T CB -0.742 68.109 68.868 -0.030 0.000 0.874 511 T HN 1.145 nan 8.240 nan 0.000 0.455 512 G N 1.435 109.692 108.800 -0.905 0.000 2.756 512 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.678 512 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.678 512 G C -1.997 172.664 174.900 -0.397 0.000 1.349 512 G CA -0.308 44.363 45.100 -0.716 0.000 0.847 512 G HN 0.146 nan 8.290 nan 0.000 0.548 513 P HA 0.121 nan 4.420 nan 0.000 0.227 513 P C 1.043 178.010 177.300 -0.556 0.000 1.161 513 P CA 0.826 63.730 63.100 -0.326 0.000 0.788 513 P CB 0.056 31.634 31.700 -0.204 0.000 0.822 514 c N 0.087 118.412 118.600 -0.460 0.000 2.657 514 c HA 0.211 4.781 4.570 -0.000 0.000 0.404 514 c C 1.305 175.117 174.090 -0.464 0.000 1.291 514 c CA -0.281 55.748 56.329 -0.499 0.000 2.218 514 c CB -1.130 41.188 42.510 -0.321 0.000 2.687 514 c HN 0.131 nan 8.230 nan 0.000 0.634 515 F N 1.143 121.018 119.950 -0.125 0.000 2.713 515 F HA 0.349 4.876 4.527 -0.000 0.000 0.294 515 F C 1.237 176.966 175.800 -0.118 0.000 1.152 515 F CA -0.364 57.570 58.000 -0.110 0.000 1.385 515 F CB -1.229 37.725 39.000 -0.076 0.000 0.981 515 F HN 0.646 nan 8.300 nan 0.000 0.514 516 A N 0.468 123.279 122.820 -0.014 0.000 2.272 516 A HA 0.592 4.912 4.320 -0.000 0.000 0.275 516 A C 0.702 178.249 177.584 -0.062 0.000 1.096 516 A CA -0.504 51.503 52.037 -0.051 0.000 0.822 516 A CB 0.580 19.511 19.000 -0.115 0.000 1.088 516 A HN 0.200 nan 8.150 nan 0.000 0.495 517 R N 1.340 121.809 120.500 -0.052 0.000 2.587 517 R HA 0.397 4.737 4.340 -0.000 0.000 0.283 517 R C -1.648 174.618 176.300 -0.056 0.000 1.472 517 R CA -0.072 55.998 56.100 -0.051 0.000 1.578 517 R CB -0.283 29.999 30.300 -0.030 0.000 1.130 517 R HN 0.688 nan 8.270 nan 0.000 0.602 518 I N 4.527 125.052 120.570 -0.075 0.000 2.321 518 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 518 I C 0.513 176.578 176.117 -0.087 0.000 0.998 518 I CA -0.733 60.541 61.300 -0.044 0.000 1.227 518 I CB 1.799 39.804 38.000 0.009 0.000 1.368 518 I HN 0.249 nan 8.210 nan 0.000 0.466 519 I N 7.209 127.727 120.570 -0.086 0.000 2.379 519 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 519 I C 0.419 176.431 176.117 -0.176 0.000 1.063 519 I CA -0.121 61.084 61.300 -0.158 0.000 1.351 519 I CB 0.033 37.965 38.000 -0.115 0.000 1.410 519 I HN 0.499 nan 8.210 nan 0.000 0.505 520 R N 4.847 125.137 120.500 -0.350 0.000 2.960 520 R HA 0.574 4.914 4.340 -0.000 0.000 0.249 520 R C -1.349 174.902 176.300 -0.083 0.000 1.192 520 R CA -1.104 54.880 56.100 -0.195 0.000 1.035 520 R CB 1.633 31.741 30.300 -0.321 0.000 1.234 520 R HN 0.301 nan 8.270 nan 0.000 0.493 521 Y N 0.198 120.714 120.300 0.360 0.000 2.487 521 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 521 Y C -0.004 176.374 175.900 0.797 0.000 1.076 521 Y CA -0.750 57.658 58.100 0.513 0.000 1.115 521 Y CB 1.438 40.097 38.460 0.332 0.000 1.235 521 Y HN 0.471 nan 8.280 nan 0.000 0.468 522 F N 0.060 120.387 119.950 0.628 0.000 2.613 522 F HA 0.537 5.064 4.527 -0.000 0.000 0.310 522 F C -1.900 174.132 175.800 0.387 0.000 1.085 522 F CA -1.905 56.376 58.000 0.469 0.000 0.945 522 F CB 0.794 39.819 39.000 0.041 0.000 1.298 522 F HN 0.393 nan 8.300 nan 0.000 0.455 523 Y N 3.411 123.844 120.300 0.221 0.000 2.393 523 Y HA 0.353 4.903 4.550 -0.000 0.000 0.338 523 Y C -0.324 175.543 175.900 -0.054 0.000 1.029 523 Y CA -0.401 57.691 58.100 -0.012 0.000 1.239 523 Y CB 0.469 38.970 38.460 0.069 0.000 1.170 523 Y HN 0.768 nan 8.280 nan 0.000 0.515 524 N N 5.071 123.287 118.700 -0.806 0.000 2.589 524 N HA 0.240 4.980 4.740 -0.000 0.000 0.232 524 N C 0.362 175.451 175.510 -0.701 0.000 1.015 524 N CA 0.381 53.131 53.050 -0.501 0.000 0.931 524 N CB 1.125 39.361 38.487 -0.419 0.000 1.150 524 N HN 0.865 nan 8.380 nan 0.000 0.512 525 A N 3.662 126.189 122.820 -0.488 0.000 2.019 525 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 525 A C 2.212 179.704 177.584 -0.153 0.000 1.164 525 A CA 2.174 54.037 52.037 -0.289 0.000 0.644 525 A CB -0.580 18.451 19.000 0.051 0.000 0.805 525 A HN 0.685 nan 8.150 nan 0.000 0.449 526 K N -0.668 119.665 120.400 -0.112 0.000 2.097 526 K HA 0.289 4.609 4.320 -0.000 0.000 0.205 526 K C 2.183 178.735 176.600 -0.080 0.000 1.050 526 K CA 1.760 58.011 56.287 -0.061 0.000 0.938 526 K CB -1.073 31.411 32.500 -0.025 0.000 0.718 526 K HN 0.899 nan 8.250 nan 0.000 0.442 527 A N -0.938 121.804 122.820 -0.130 0.000 2.147 527 A HA 0.459 4.779 4.320 -0.000 0.000 0.211 527 A C 2.006 179.508 177.584 -0.137 0.000 1.160 527 A CA 1.122 53.089 52.037 -0.117 0.000 0.781 527 A CB -0.384 18.544 19.000 -0.120 0.000 0.842 527 A HN 1.594 nan 8.150 nan 0.000 0.475 528 G N -0.773 107.894 108.800 -0.220 0.000 2.198 528 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.257 528 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.257 528 G C -0.205 174.617 174.900 -0.129 0.000 1.042 528 G CA 0.732 45.742 45.100 -0.150 0.000 0.791 528 G HN 1.563 nan 8.290 nan 0.000 0.502 529 L N -4.320 116.725 121.223 -0.296 0.000 2.600 529 L HA 0.843 5.183 4.340 -0.000 0.000 0.257 529 L C 0.049 176.773 176.870 -0.244 0.000 1.048 529 L CA -2.108 52.642 54.840 -0.150 0.000 0.869 529 L CB 0.284 42.292 42.059 -0.085 0.000 1.482 529 L HN 0.129 nan 8.230 nan 0.000 0.408 530 c N 0.939 119.499 118.600 -0.067 0.000 2.435 530 c HA 0.737 5.307 4.570 -0.000 0.000 0.375 530 c C 0.149 174.210 174.090 -0.048 0.000 1.281 530 c CA -0.189 56.113 56.329 -0.045 0.000 1.963 530 c CB 0.297 42.861 42.510 0.090 0.000 2.490 530 c HN 0.706 nan 8.230 nan 0.000 0.557 531 Q N 0.896 120.526 119.800 -0.285 0.000 2.445 531 Q HA 0.546 4.885 4.340 -0.000 0.000 0.281 531 Q C -0.244 175.740 176.000 -0.027 0.000 1.101 531 Q CA -0.375 55.310 55.803 -0.197 0.000 0.833 531 Q CB 2.262 30.780 28.738 -0.366 0.000 1.416 531 Q HN 0.813 nan 8.270 nan 0.000 0.451 532 T N -1.223 113.330 114.554 -0.002 0.000 2.922 532 T HA 0.735 5.085 4.350 -0.000 0.000 0.285 532 T C -0.352 174.567 174.700 0.365 0.000 1.005 532 T CA -0.498 61.574 62.100 -0.046 0.000 1.061 532 T CB 0.476 69.198 68.868 -0.243 0.000 1.007 532 T HN 0.499 nan 8.240 nan 0.000 0.502 533 F N -0.992 119.018 119.950 0.100 0.000 2.713 533 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 533 F C -1.895 173.939 175.800 0.056 0.000 1.141 533 F CA -1.726 56.333 58.000 0.098 0.000 0.939 533 F CB 0.749 39.790 39.000 0.067 0.000 1.325 533 F HN 0.450 nan 8.300 nan 0.000 0.453 534 V N 3.160 123.051 119.914 -0.037 0.000 2.406 534 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 534 V C -1.025 174.975 176.094 -0.156 0.000 1.043 534 V CA -0.432 61.781 62.300 -0.146 0.000 0.915 534 V CB 0.624 32.435 31.823 -0.020 0.000 0.988 534 V HN 0.735 nan 8.190 nan 0.000 0.466 535 Y N 3.660 123.699 120.300 -0.435 0.000 2.330 535 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 535 Y C 1.153 176.970 175.900 -0.138 0.000 1.036 535 Y CA -1.000 56.934 58.100 -0.276 0.000 1.125 535 Y CB 1.899 40.147 38.460 -0.354 0.000 1.194 535 Y HN 0.605 nan 8.280 nan 0.000 0.469 536 G N 2.181 110.656 108.800 -0.542 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 1.036 175.525 174.900 -0.685 0.000 1.143 536 G CA 0.413 45.213 45.100 -0.500 0.000 0.788 536 G HN 1.640 nan 8.290 nan 0.000 0.534 537 G N -1.761 106.208 108.800 -1.386 0.000 2.218 537 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 537 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 537 G C 0.378 174.994 174.900 -0.473 0.000 0.994 537 G CA 0.387 44.999 45.100 -0.812 0.000 0.637 537 G HN 1.560 nan 8.290 nan 0.000 0.505 538 c N -2.160 116.176 118.600 -0.441 0.000 3.173 538 c HA 0.847 5.417 4.570 -0.000 0.000 0.310 538 c C 0.767 174.950 174.090 0.155 0.000 1.306 538 c CA -0.189 56.123 56.329 -0.029 0.000 1.426 538 c CB 1.427 43.892 42.510 -0.074 0.000 1.800 538 c HN 1.116 nan 8.230 nan 0.000 0.470 539 R N 0.030 120.654 120.500 0.208 0.000 3.423 539 R HA -0.101 4.239 4.340 -0.000 0.000 0.271 539 R C 0.439 176.963 176.300 0.372 0.000 1.093 539 R CA 0.816 57.062 56.100 0.243 0.000 0.730 539 R CB -1.924 28.516 30.300 0.234 0.000 1.190 539 R HN 1.459 nan 8.270 nan 0.000 0.437 540 A N 1.238 124.255 122.820 0.329 0.000 2.498 540 A HA 0.223 4.543 4.320 -0.000 0.000 0.239 540 A C 0.677 178.295 177.584 0.057 0.000 1.068 540 A CA 0.394 52.520 52.037 0.148 0.000 0.766 540 A CB 0.412 19.281 19.000 -0.219 0.000 1.003 540 A HN 0.297 nan 8.150 nan 0.000 0.497 541 K N 0.604 121.030 120.400 0.043 0.000 2.240 541 K HA 0.335 4.655 4.320 -0.000 0.000 0.237 541 K C 1.000 177.503 176.600 -0.162 0.000 1.027 541 K CA -0.791 55.451 56.287 -0.076 0.000 0.937 541 K CB 0.813 33.261 32.500 -0.088 0.000 1.171 541 K HN 0.667 nan 8.250 nan 0.000 0.479 542 R N 0.505 120.864 120.500 -0.234 0.000 2.148 542 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 542 R C 0.682 176.806 176.300 -0.294 0.000 1.088 542 R CA 0.654 56.492 56.100 -0.437 0.000 0.985 542 R CB -0.168 29.540 30.300 -0.987 0.000 0.880 542 R HN 0.352 nan 8.270 nan 0.000 0.451 543 N N 1.917 120.638 118.700 0.035 0.000 3.178 543 N HA -0.037 4.703 4.740 -0.000 0.000 0.300 543 N C -1.394 174.119 175.510 0.004 0.000 1.242 543 N CA 0.146 53.307 53.050 0.186 0.000 1.192 543 N CB -0.284 38.406 38.487 0.339 0.000 1.463 543 N HN 0.077 nan 8.380 nan 0.000 0.539 544 N N 2.231 120.671 118.700 -0.433 0.000 2.616 544 N HA 0.193 4.933 4.740 -0.000 0.000 0.281 544 N C -1.904 173.319 175.510 -0.478 0.000 1.145 544 N CA -0.241 52.734 53.050 -0.125 0.000 0.919 544 N CB 0.209 38.614 38.487 -0.137 0.000 1.509 544 N HN -0.047 nan 8.380 nan 0.000 0.537 545 F N 1.448 121.565 119.950 0.279 0.000 2.577 545 F HA 0.499 5.026 4.527 -0.000 0.000 0.318 545 F C 1.659 177.595 175.800 0.227 0.000 1.065 545 F CA -0.786 57.338 58.000 0.207 0.000 0.929 545 F CB 2.027 41.149 39.000 0.203 0.000 1.237 545 F HN 0.244 nan 8.300 nan 0.000 0.468 546 K N 0.152 120.749 120.400 0.328 0.000 2.365 546 K HA 0.094 4.413 4.320 -0.000 0.000 0.197 546 K C 0.084 176.839 176.600 0.258 0.000 1.042 546 K CA 0.677 57.114 56.287 0.249 0.000 0.987 546 K CB 0.196 32.785 32.500 0.148 0.000 0.779 546 K HN 0.635 nan 8.250 nan 0.000 0.484 547 S N -2.076 113.699 115.700 0.124 0.000 2.607 547 S HA 0.541 5.010 4.470 -0.000 0.000 0.273 547 S C 0.502 174.697 174.600 -0.674 0.000 1.148 547 S CA -0.568 57.481 58.200 -0.252 0.000 0.833 547 S CB 1.769 64.892 63.200 -0.128 0.000 1.130 547 S HN -0.026 nan 8.310 nan 0.000 0.470 548 A N 0.859 122.986 122.820 -1.155 0.000 1.972 548 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 548 A C 1.754 179.105 177.584 -0.388 0.000 1.169 548 A CA 1.839 53.375 52.037 -0.835 0.000 0.635 548 A CB -1.117 17.528 19.000 -0.591 0.000 0.810 548 A HN 0.874 nan 8.150 nan 0.000 0.446 549 E N 0.589 120.616 120.200 -0.290 0.000 2.077 549 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 549 E C 1.524 178.007 176.600 -0.194 0.000 0.989 549 E CA 1.369 57.656 56.400 -0.188 0.000 0.800 549 E CB -0.236 29.389 29.700 -0.125 0.000 0.746 549 E HN 0.545 nan 8.360 nan 0.000 0.452 550 D N -0.283 120.009 120.400 -0.181 0.000 2.117 550 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 550 D C 1.988 177.997 176.300 -0.484 0.000 0.987 550 D CA 0.921 54.826 54.000 -0.158 0.000 0.829 550 D CB -0.632 40.199 40.800 0.051 0.000 0.961 550 D HN 0.234 nan 8.370 nan 0.000 0.460 551 c N 0.467 118.656 118.600 -0.684 0.000 2.413 551 c HA -0.086 4.484 4.570 -0.000 0.000 0.276 551 c C 2.807 176.517 174.090 -0.634 0.000 1.236 551 c CA 0.455 56.092 56.329 -1.155 0.000 1.735 551 c CB -1.231 40.995 42.510 -0.473 0.000 2.031 551 c HN 0.281 nan 8.230 nan 0.000 0.474 552 L N 0.208 121.220 121.223 -0.352 0.000 2.093 552 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 552 L C 2.986 179.713 176.870 -0.240 0.000 1.085 552 L CA 1.708 56.409 54.840 -0.232 0.000 0.755 552 L CB -0.755 41.217 42.059 -0.146 0.000 0.904 552 L HN 0.378 nan 8.230 nan 0.000 0.435 553 R N -0.534 119.830 120.500 -0.227 0.000 2.081 553 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 553 R C 2.174 178.378 176.300 -0.161 0.000 1.131 553 R CA 1.973 57.977 56.100 -0.160 0.000 0.960 553 R CB -0.125 30.107 30.300 -0.113 0.000 0.856 553 R HN 0.265 nan 8.270 nan 0.000 0.436 554 T N -1.040 113.386 114.554 -0.213 0.000 2.809 554 T HA -0.067 4.283 4.350 -0.000 0.000 0.260 554 T C 1.655 176.243 174.700 -0.187 0.000 1.039 554 T CA 1.145 63.184 62.100 -0.101 0.000 1.141 554 T CB 0.029 68.948 68.868 0.085 0.000 0.869 554 T HN 0.360 nan 8.240 nan 0.000 0.437 555 c N 1.063 119.443 118.600 -0.367 0.000 3.230 555 c HA 0.466 5.035 4.570 -0.000 0.000 0.300 555 c C 1.734 175.306 174.090 -0.864 0.000 1.292 555 c CA -1.412 54.564 56.329 -0.588 0.000 1.707 555 c CB -0.908 41.245 42.510 -0.596 0.000 2.181 555 c HN 0.611 nan 8.230 nan 0.000 0.655 556 G N 0.425 108.895 108.800 -0.550 0.000 2.109 556 G HA2 0.337 4.297 3.960 -0.000 0.000 0.249 556 G HA3 0.337 4.297 3.960 -0.000 0.000 0.249 556 G C 1.107 175.825 174.900 -0.304 0.000 1.126 556 G CA 0.993 45.873 45.100 -0.366 0.000 0.923 556 G HN 1.277 nan 8.290 nan 0.000 0.439 557 G N 0.622 109.314 108.800 -0.179 0.000 2.160 557 G HA2 0.165 4.125 3.960 -0.000 0.000 0.244 557 G HA3 0.165 4.125 3.960 -0.000 0.000 0.244 557 G C 0.660 175.497 174.900 -0.104 0.000 1.022 557 G CA 0.684 45.744 45.100 -0.067 0.000 0.741 557 G HN 1.867 nan 8.290 nan 0.000 0.508 558 A N 0.000 122.681 122.820 -0.232 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.944 52.037 -0.155 0.000 0.000 558 A CB 0.000 18.794 19.000 -0.343 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000