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 3btw_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcWARIIRYF 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 0.000 176.291 176.300 -0.014 0.000 2.045 503 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 503 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 504 F N 0.769 120.740 119.950 0.036 0.000 2.307 504 F HA -0.008 4.519 4.527 -0.000 0.000 0.301 504 F C 1.722 177.583 175.800 0.102 0.000 1.076 504 F CA 0.414 58.442 58.000 0.046 0.000 1.383 504 F CB -0.812 38.203 39.000 0.026 0.000 1.055 504 F HN 0.305 nan 8.300 nan 0.000 0.526 505 c N 1.288 119.650 118.600 -0.397 0.000 2.456 505 c HA 0.055 4.625 4.570 -0.000 0.000 0.279 505 c C 2.499 176.679 174.090 0.150 0.000 1.427 505 c CA 0.453 56.705 56.329 -0.129 0.000 1.778 505 c CB -1.521 40.762 42.510 -0.379 0.000 1.842 505 c HN 0.602 nan 8.230 nan 0.000 0.531 506 L N -0.128 121.145 121.223 0.084 0.000 2.607 506 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 506 L C 0.778 177.717 176.870 0.114 0.000 1.123 506 L CA 0.363 55.275 54.840 0.120 0.000 0.890 506 L CB -0.394 41.705 42.059 0.066 0.000 1.103 506 L HN 0.265 nan 8.230 nan 0.000 0.468 507 E N 2.398 122.671 120.200 0.122 0.000 2.354 507 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 507 E C -2.096 174.541 176.600 0.062 0.000 1.036 507 E CA -1.722 54.729 56.400 0.085 0.000 0.876 507 E CB 0.611 30.367 29.700 0.092 0.000 1.009 507 E HN -0.014 nan 8.360 nan 0.000 0.416 508 P HA 0.174 nan 4.420 nan 0.000 0.274 508 P C -2.440 174.684 177.300 -0.295 0.000 1.237 508 P CA -1.356 61.664 63.100 -0.133 0.000 0.793 508 P CB -0.270 31.367 31.700 -0.105 0.000 0.977 509 P HA 0.022 nan 4.420 nan 0.000 0.268 509 P C -1.179 175.804 177.300 -0.529 0.000 1.204 509 P CA 0.355 62.811 63.100 -1.074 0.000 0.768 509 P CB 0.152 30.590 31.700 -2.104 0.000 0.842 510 Y N 2.089 122.119 120.300 -0.450 0.000 2.388 510 Y HA 0.214 4.764 4.550 -0.000 0.000 0.328 510 Y C 1.360 177.382 175.900 0.203 0.000 0.963 510 Y CA -0.076 57.969 58.100 -0.091 0.000 1.240 510 Y CB 0.898 39.336 38.460 -0.037 0.000 1.118 510 Y HN 0.285 nan 8.280 nan 0.000 0.484 511 T N 3.807 118.255 114.554 -0.177 0.000 2.821 511 T HA 0.191 4.540 4.350 -0.000 0.000 0.267 511 T C 0.769 175.320 174.700 -0.248 0.000 1.046 511 T CA 1.504 63.605 62.100 0.002 0.000 1.139 511 T CB -0.779 68.080 68.868 -0.015 0.000 0.871 511 T HN 1.147 nan 8.240 nan 0.000 0.454 512 G N 1.345 109.637 108.800 -0.846 0.000 2.746 512 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 512 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 512 G C -1.893 172.823 174.900 -0.306 0.000 1.350 512 G CA -0.319 44.426 45.100 -0.592 0.000 0.837 512 G HN 0.147 nan 8.290 nan 0.000 0.564 513 P HA 0.070 nan 4.420 nan 0.000 0.221 513 P C 1.200 178.240 177.300 -0.433 0.000 1.150 513 P CA 1.092 64.031 63.100 -0.270 0.000 0.800 513 P CB -0.025 31.553 31.700 -0.203 0.000 0.787 514 c N -0.083 118.316 118.600 -0.335 0.000 2.700 514 c HA 0.076 4.646 4.570 -0.000 0.000 0.397 514 c C 1.455 175.431 174.090 -0.190 0.000 1.301 514 c CA -0.461 55.671 56.329 -0.328 0.000 2.219 514 c CB -0.892 41.479 42.510 -0.233 0.000 2.699 514 c HN 0.371 nan 8.230 nan 0.000 0.669 515 W N 1.110 122.340 121.300 -0.116 0.000 3.151 515 W HA 0.411 5.071 4.660 -0.000 0.000 0.424 515 W C 0.766 177.220 176.519 -0.108 0.000 1.012 515 W CA -0.592 56.692 57.345 -0.101 0.000 2.018 515 W CB -1.165 28.253 29.460 -0.070 0.000 1.087 515 W HN 0.815 nan 8.180 nan 0.000 0.740 516 A N 1.197 124.047 122.820 0.050 0.000 2.327 516 A HA 0.452 4.772 4.320 -0.000 0.000 0.255 516 A C 0.741 178.305 177.584 -0.033 0.000 1.099 516 A CA -0.060 51.967 52.037 -0.016 0.000 0.801 516 A CB 0.518 19.468 19.000 -0.084 0.000 1.062 516 A HN 0.116 nan 8.150 nan 0.000 0.496 517 R N 1.257 121.736 120.500 -0.034 0.000 2.587 517 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 517 R C -1.583 174.692 176.300 -0.041 0.000 1.472 517 R CA -0.053 56.025 56.100 -0.036 0.000 1.578 517 R CB -0.250 30.035 30.300 -0.027 0.000 1.130 517 R HN 0.689 nan 8.270 nan 0.000 0.602 518 I N 4.349 124.888 120.570 -0.053 0.000 2.321 518 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 518 I C 0.533 176.607 176.117 -0.072 0.000 0.998 518 I CA -0.689 60.596 61.300 -0.025 0.000 1.227 518 I CB 1.797 39.818 38.000 0.034 0.000 1.368 518 I HN 0.224 nan 8.210 nan 0.000 0.466 519 I N 7.189 127.709 120.570 -0.084 0.000 2.396 519 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 519 I C 0.432 176.434 176.117 -0.191 0.000 1.056 519 I CA -0.132 61.068 61.300 -0.167 0.000 1.365 519 I CB 0.062 37.987 38.000 -0.124 0.000 1.407 519 I HN 0.515 nan 8.210 nan 0.000 0.509 520 R N 4.860 125.134 120.500 -0.378 0.000 2.950 520 R HA 0.580 4.920 4.340 -0.000 0.000 0.253 520 R C -1.390 174.807 176.300 -0.171 0.000 1.168 520 R CA -1.096 54.866 56.100 -0.230 0.000 1.014 520 R CB 1.571 31.664 30.300 -0.344 0.000 1.228 520 R HN 0.306 nan 8.270 nan 0.000 0.487 521 Y N 0.143 120.626 120.300 0.305 0.000 2.468 521 Y HA 0.520 5.070 4.550 -0.000 0.000 0.342 521 Y C -0.096 176.278 175.900 0.790 0.000 1.021 521 Y CA -0.779 57.607 58.100 0.478 0.000 1.079 521 Y CB 1.542 40.192 38.460 0.316 0.000 1.226 521 Y HN 0.468 nan 8.280 nan 0.000 0.460 522 F N 0.060 120.397 119.950 0.646 0.000 2.601 522 F HA 0.521 5.048 4.527 -0.000 0.000 0.309 522 F C -1.861 174.177 175.800 0.397 0.000 1.089 522 F CA -1.903 56.404 58.000 0.511 0.000 0.940 522 F CB 0.739 39.829 39.000 0.150 0.000 1.273 522 F HN 0.405 nan 8.300 nan 0.000 0.450 523 Y N 3.535 123.992 120.300 0.261 0.000 2.436 523 Y HA 0.324 4.873 4.550 -0.000 0.000 0.336 523 Y C -0.189 175.717 175.900 0.010 0.000 1.049 523 Y CA -0.215 57.898 58.100 0.022 0.000 1.294 523 Y CB 0.441 38.945 38.460 0.073 0.000 1.179 523 Y HN 0.772 nan 8.280 nan 0.000 0.520 524 N N 5.227 123.489 118.700 -0.729 0.000 2.678 524 N HA 0.209 4.949 4.740 -0.000 0.000 0.231 524 N C 0.424 175.568 175.510 -0.611 0.000 1.038 524 N CA 0.419 53.217 53.050 -0.421 0.000 0.932 524 N CB 1.039 39.300 38.487 -0.377 0.000 1.176 524 N HN 0.883 nan 8.380 nan 0.000 0.511 525 A N 3.519 126.113 122.820 -0.376 0.000 2.024 525 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 525 A C 2.222 179.740 177.584 -0.110 0.000 1.164 525 A CA 2.235 54.165 52.037 -0.179 0.000 0.643 525 A CB -0.539 18.542 19.000 0.135 0.000 0.806 525 A HN 0.684 nan 8.150 nan 0.000 0.451 526 K N -0.745 119.604 120.400 -0.086 0.000 2.103 526 K HA 0.313 4.633 4.320 -0.000 0.000 0.204 526 K C 2.177 178.734 176.600 -0.071 0.000 1.052 526 K CA 1.719 57.978 56.287 -0.046 0.000 0.945 526 K CB -1.055 31.437 32.500 -0.014 0.000 0.722 526 K HN 0.910 nan 8.250 nan 0.000 0.443 527 A N -0.954 121.791 122.820 -0.125 0.000 2.195 527 A HA 0.461 4.781 4.320 -0.000 0.000 0.210 527 A C 2.010 179.510 177.584 -0.141 0.000 1.165 527 A CA 1.122 53.089 52.037 -0.117 0.000 0.806 527 A CB -0.374 18.552 19.000 -0.122 0.000 0.847 527 A HN 1.579 nan 8.150 nan 0.000 0.482 528 G N -0.857 107.810 108.800 -0.221 0.000 2.176 528 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.252 528 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.252 528 G C -0.174 174.624 174.900 -0.169 0.000 1.024 528 G CA 0.757 45.761 45.100 -0.159 0.000 0.755 528 G HN 1.558 nan 8.290 nan 0.000 0.507 529 L N -4.162 116.855 121.223 -0.342 0.000 2.600 529 L HA 0.865 5.205 4.340 -0.000 0.000 0.257 529 L C 0.052 176.740 176.870 -0.304 0.000 1.048 529 L CA -2.159 52.558 54.840 -0.205 0.000 0.869 529 L CB 0.353 42.344 42.059 -0.113 0.000 1.482 529 L HN 0.123 nan 8.230 nan 0.000 0.408 530 c N 0.894 119.424 118.600 -0.116 0.000 2.369 530 c HA 0.747 5.317 4.570 -0.000 0.000 0.358 530 c C 0.153 174.195 174.090 -0.080 0.000 1.274 530 c CA -0.169 56.111 56.329 -0.081 0.000 1.935 530 c CB 0.325 42.873 42.510 0.063 0.000 2.431 530 c HN 0.741 nan 8.230 nan 0.000 0.545 531 Q N 0.808 120.420 119.800 -0.314 0.000 2.496 531 Q HA 0.562 4.902 4.340 -0.000 0.000 0.286 531 Q C -0.326 175.640 176.000 -0.056 0.000 1.103 531 Q CA -0.473 55.197 55.803 -0.222 0.000 0.813 531 Q CB 2.126 30.637 28.738 -0.378 0.000 1.444 531 Q HN 0.800 nan 8.270 nan 0.000 0.443 532 T N -1.218 113.319 114.554 -0.028 0.000 2.922 532 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 532 T C -0.396 174.515 174.700 0.351 0.000 1.005 532 T CA -0.505 61.551 62.100 -0.074 0.000 1.061 532 T CB 0.443 69.144 68.868 -0.277 0.000 1.007 532 T HN 0.502 nan 8.240 nan 0.000 0.502 533 F N -0.917 119.105 119.950 0.119 0.000 2.686 533 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 533 F C -1.820 174.018 175.800 0.063 0.000 1.128 533 F CA -1.736 56.331 58.000 0.110 0.000 0.946 533 F CB 0.778 39.819 39.000 0.068 0.000 1.336 533 F HN 0.446 nan 8.300 nan 0.000 0.457 534 V N 3.003 122.922 119.914 0.007 0.000 2.406 534 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 534 V C -1.031 175.022 176.094 -0.068 0.000 1.043 534 V CA -0.445 61.793 62.300 -0.104 0.000 0.915 534 V CB 0.646 32.471 31.823 0.002 0.000 0.988 534 V HN 0.733 nan 8.190 nan 0.000 0.466 535 Y N 3.661 123.742 120.300 -0.366 0.000 2.330 535 Y HA 0.602 5.152 4.550 -0.000 0.000 0.336 535 Y C 1.158 177.013 175.900 -0.075 0.000 1.036 535 Y CA -0.932 57.059 58.100 -0.183 0.000 1.125 535 Y CB 1.874 40.174 38.460 -0.265 0.000 1.194 535 Y HN 0.610 nan 8.280 nan 0.000 0.469 536 G N 2.205 110.739 108.800 -0.444 0.000 2.650 536 G HA2 0.268 4.228 3.960 -0.000 0.000 0.214 536 G HA3 0.268 4.228 3.960 -0.000 0.000 0.214 536 G C 1.014 175.554 174.900 -0.600 0.000 1.136 536 G CA 0.465 45.319 45.100 -0.410 0.000 0.789 536 G HN 1.628 nan 8.290 nan 0.000 0.536 537 G N -1.865 106.159 108.800 -1.294 0.000 2.255 537 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.196 537 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.196 537 G C 0.330 174.946 174.900 -0.473 0.000 0.998 537 G CA 0.321 44.962 45.100 -0.765 0.000 0.656 537 G HN 1.531 nan 8.290 nan 0.000 0.490 538 c N -2.004 116.331 118.600 -0.442 0.000 3.086 538 c HA 0.849 5.418 4.570 -0.000 0.000 0.311 538 c C 0.700 174.899 174.090 0.181 0.000 1.260 538 c CA -0.258 56.062 56.329 -0.016 0.000 1.426 538 c CB 1.383 43.860 42.510 -0.055 0.000 1.826 538 c HN 1.096 nan 8.230 nan 0.000 0.474 539 R N 0.090 120.729 120.500 0.233 0.000 3.423 539 R HA -0.081 4.258 4.340 -0.000 0.000 0.271 539 R C 0.423 176.956 176.300 0.388 0.000 1.093 539 R CA 0.805 57.059 56.100 0.257 0.000 0.730 539 R CB -1.850 28.594 30.300 0.240 0.000 1.190 539 R HN 1.467 nan 8.270 nan 0.000 0.437 540 A N 1.180 124.208 122.820 0.347 0.000 2.483 540 A HA 0.247 4.567 4.320 -0.000 0.000 0.238 540 A C 0.653 178.265 177.584 0.047 0.000 1.070 540 A CA 0.360 52.489 52.037 0.155 0.000 0.770 540 A CB 0.430 19.311 19.000 -0.198 0.000 1.008 540 A HN 0.301 nan 8.150 nan 0.000 0.497 541 K N 0.456 120.869 120.400 0.022 0.000 2.240 541 K HA 0.343 4.662 4.320 -0.000 0.000 0.237 541 K C 0.962 177.465 176.600 -0.161 0.000 1.027 541 K CA -0.819 55.412 56.287 -0.093 0.000 0.937 541 K CB 0.917 33.353 32.500 -0.105 0.000 1.171 541 K HN 0.666 nan 8.250 nan 0.000 0.479 542 R N 0.506 120.869 120.500 -0.228 0.000 2.148 542 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 542 R C 0.690 176.841 176.300 -0.249 0.000 1.103 542 R CA 0.704 56.560 56.100 -0.407 0.000 0.983 542 R CB -0.173 29.562 30.300 -0.942 0.000 0.874 542 R HN 0.356 nan 8.270 nan 0.000 0.451 543 N N 1.886 120.623 118.700 0.062 0.000 3.178 543 N HA -0.036 4.704 4.740 -0.000 0.000 0.300 543 N C -1.399 174.136 175.510 0.042 0.000 1.242 543 N CA 0.134 53.312 53.050 0.213 0.000 1.192 543 N CB -0.274 38.426 38.487 0.354 0.000 1.463 543 N HN 0.075 nan 8.380 nan 0.000 0.539 544 N N 2.240 120.704 118.700 -0.393 0.000 2.616 544 N HA 0.194 4.934 4.740 -0.000 0.000 0.281 544 N C -1.886 173.341 175.510 -0.472 0.000 1.145 544 N CA -0.236 52.748 53.050 -0.109 0.000 0.919 544 N CB 0.223 38.633 38.487 -0.129 0.000 1.509 544 N HN -0.039 nan 8.380 nan 0.000 0.537 545 F N 1.400 121.516 119.950 0.276 0.000 2.577 545 F HA 0.495 5.022 4.527 -0.000 0.000 0.318 545 F C 1.630 177.564 175.800 0.224 0.000 1.065 545 F CA -0.789 57.334 58.000 0.204 0.000 0.929 545 F CB 2.009 41.128 39.000 0.199 0.000 1.237 545 F HN 0.243 nan 8.300 nan 0.000 0.468 546 K N 0.097 120.693 120.400 0.326 0.000 2.365 546 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 546 K C 0.071 176.822 176.600 0.252 0.000 1.042 546 K CA 0.572 57.009 56.287 0.250 0.000 0.987 546 K CB 0.255 32.845 32.500 0.150 0.000 0.779 546 K HN 0.619 nan 8.250 nan 0.000 0.484 547 S N -2.111 113.656 115.700 0.110 0.000 2.607 547 S HA 0.545 5.015 4.470 -0.000 0.000 0.273 547 S C 0.454 174.655 174.600 -0.666 0.000 1.148 547 S CA -0.561 57.483 58.200 -0.261 0.000 0.833 547 S CB 1.753 64.876 63.200 -0.127 0.000 1.130 547 S HN -0.034 nan 8.310 nan 0.000 0.470 548 A N 0.801 122.962 122.820 -1.098 0.000 1.969 548 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 548 A C 1.714 179.072 177.584 -0.376 0.000 1.169 548 A CA 1.656 53.214 52.037 -0.797 0.000 0.635 548 A CB -1.049 17.592 19.000 -0.599 0.000 0.810 548 A HN 0.863 nan 8.150 nan 0.000 0.445 549 E N 0.681 120.712 120.200 -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 -0.186 0.000 0.985 549 E CA 1.322 57.613 56.400 -0.181 0.000 0.801 549 E CB -0.253 29.375 29.700 -0.120 0.000 0.750 549 E HN 0.522 nan 8.360 nan 0.000 0.452 550 D N -0.171 120.128 120.400 -0.168 0.000 2.104 550 D HA -0.170 4.469 4.640 -0.000 0.000 0.194 550 D C 1.998 178.032 176.300 -0.443 0.000 0.994 550 D CA 1.011 54.931 54.000 -0.134 0.000 0.830 550 D CB -0.627 40.215 40.800 0.070 0.000 0.959 550 D HN 0.238 nan 8.370 nan 0.000 0.452 551 c N 0.456 118.660 118.600 -0.659 0.000 2.432 551 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 551 c C 2.837 176.555 174.090 -0.621 0.000 1.249 551 c CA 0.432 56.069 56.329 -1.153 0.000 1.725 551 c CB -1.234 40.970 42.510 -0.510 0.000 2.028 551 c HN 0.285 nan 8.230 nan 0.000 0.477 552 L N 0.235 121.256 121.223 -0.337 0.000 2.093 552 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 552 L C 2.968 179.707 176.870 -0.218 0.000 1.085 552 L CA 1.759 56.473 54.840 -0.209 0.000 0.755 552 L CB -0.778 41.201 42.059 -0.133 0.000 0.904 552 L HN 0.380 nan 8.230 nan 0.000 0.435 553 R N -0.457 119.918 120.500 -0.209 0.000 2.073 553 R HA -0.149 4.190 4.340 -0.000 0.000 0.234 553 R C 2.201 178.414 176.300 -0.146 0.000 1.134 553 R CA 2.057 58.070 56.100 -0.145 0.000 0.952 553 R CB -0.155 30.085 30.300 -0.100 0.000 0.850 553 R HN 0.265 nan 8.270 nan 0.000 0.433 554 T N -1.034 113.404 114.554 -0.193 0.000 2.809 554 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 554 T C 1.701 176.291 174.700 -0.183 0.000 1.039 554 T CA 1.202 63.250 62.100 -0.088 0.000 1.141 554 T CB -0.000 68.933 68.868 0.108 0.000 0.869 554 T HN 0.368 nan 8.240 nan 0.000 0.437 555 c N 1.020 119.406 118.600 -0.357 0.000 3.019 555 c HA 0.462 5.032 4.570 -0.000 0.000 0.295 555 c C 1.757 175.358 174.090 -0.815 0.000 1.256 555 c CA -1.389 54.590 56.329 -0.585 0.000 1.706 555 c CB -0.939 41.189 42.510 -0.637 0.000 2.153 555 c HN 0.621 nan 8.230 nan 0.000 0.618 556 G N 0.496 108.998 108.800 -0.497 0.000 2.093 556 G HA2 0.330 4.290 3.960 -0.000 0.000 0.250 556 G HA3 0.330 4.290 3.960 -0.000 0.000 0.250 556 G C 1.087 175.833 174.900 -0.257 0.000 1.056 556 G CA 1.009 45.931 45.100 -0.297 0.000 0.916 556 G HN 1.310 nan 8.290 nan 0.000 0.421 557 G N 0.587 109.307 108.800 -0.133 0.000 2.182 557 G HA2 0.191 4.151 3.960 -0.000 0.000 0.248 557 G HA3 0.191 4.151 3.960 -0.000 0.000 0.248 557 G C 0.585 175.426 174.900 -0.098 0.000 1.042 557 G CA 0.616 45.687 45.100 -0.048 0.000 0.775 557 G HN 1.880 nan 8.290 nan 0.000 0.501 558 A N 0.000 122.692 122.820 -0.213 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.939 52.037 -0.164 0.000 0.000 558 A CB 0.000 18.775 19.000 -0.375 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000