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 3btd_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcDARIIRYF 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 0.000 176.298 176.300 -0.004 0.000 2.045 503 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 503 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 504 F N 0.789 120.763 119.950 0.040 0.000 2.408 504 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 504 F C 1.737 177.599 175.800 0.102 0.000 1.090 504 F CA 0.290 58.318 58.000 0.047 0.000 1.427 504 F CB -0.760 38.257 39.000 0.027 0.000 1.070 504 F HN 0.289 nan 8.300 nan 0.000 0.549 505 c N 1.310 119.676 118.600 -0.390 0.000 2.456 505 c HA 0.064 4.634 4.570 -0.000 0.000 0.279 505 c C 2.452 176.637 174.090 0.159 0.000 1.427 505 c CA 0.435 56.694 56.329 -0.117 0.000 1.778 505 c CB -1.504 40.799 42.510 -0.345 0.000 1.842 505 c HN 0.598 nan 8.230 nan 0.000 0.531 506 L N -0.073 121.204 121.223 0.090 0.000 2.607 506 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 506 L C 0.656 177.590 176.870 0.107 0.000 1.123 506 L CA 0.339 55.249 54.840 0.118 0.000 0.890 506 L CB -0.387 41.712 42.059 0.066 0.000 1.103 506 L HN 0.259 nan 8.230 nan 0.000 0.468 507 E N 2.404 122.675 120.200 0.117 0.000 2.354 507 E HA 0.222 4.572 4.350 -0.000 0.000 0.269 507 E C -2.080 174.547 176.600 0.045 0.000 1.036 507 E CA -1.816 54.630 56.400 0.076 0.000 0.876 507 E CB 0.571 30.320 29.700 0.082 0.000 1.009 507 E HN -0.013 nan 8.360 nan 0.000 0.416 508 P HA 0.157 nan 4.420 nan 0.000 0.272 508 P C -2.414 174.709 177.300 -0.295 0.000 1.230 508 P CA -1.247 61.768 63.100 -0.143 0.000 0.788 508 P CB -0.336 31.298 31.700 -0.110 0.000 0.949 509 P HA 0.050 nan 4.420 nan 0.000 0.271 509 P C -1.216 175.800 177.300 -0.474 0.000 1.216 509 P CA 0.272 62.766 63.100 -1.011 0.000 0.776 509 P CB 0.219 30.691 31.700 -2.047 0.000 0.881 510 Y N 1.849 121.908 120.300 -0.403 0.000 2.388 510 Y HA 0.226 4.776 4.550 -0.000 0.000 0.328 510 Y C 1.324 177.359 175.900 0.225 0.000 0.963 510 Y CA -0.057 58.004 58.100 -0.065 0.000 1.240 510 Y CB 1.046 39.493 38.460 -0.022 0.000 1.118 510 Y HN 0.281 nan 8.280 nan 0.000 0.484 511 T N 3.785 118.232 114.554 -0.179 0.000 2.812 511 T HA 0.236 4.586 4.350 -0.000 0.000 0.264 511 T C 0.761 175.280 174.700 -0.301 0.000 1.042 511 T CA 1.401 63.483 62.100 -0.031 0.000 1.140 511 T CB -0.741 68.091 68.868 -0.059 0.000 0.870 511 T HN 1.141 nan 8.240 nan 0.000 0.445 512 G N 1.425 109.701 108.800 -0.874 0.000 2.795 512 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.664 512 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.664 512 G C -1.913 172.821 174.900 -0.277 0.000 1.381 512 G CA -0.271 44.449 45.100 -0.633 0.000 0.853 512 G HN 0.171 nan 8.290 nan 0.000 0.545 513 P HA 0.118 nan 4.420 nan 0.000 0.224 513 P C 1.115 178.359 177.300 -0.094 0.000 1.157 513 P CA 0.929 63.983 63.100 -0.078 0.000 0.799 513 P CB 0.031 31.721 31.700 -0.016 0.000 0.809 514 c N 1.872 120.397 118.600 -0.126 0.000 2.689 514 c HA 0.112 4.682 4.570 -0.000 0.000 0.409 514 c C 1.423 175.422 174.090 -0.151 0.000 1.293 514 c CA 0.042 56.288 56.329 -0.137 0.000 2.136 514 c CB -0.515 41.894 42.510 -0.167 0.000 2.719 514 c HN 0.291 nan 8.230 nan 0.000 0.644 515 D N 1.020 121.350 120.400 -0.118 0.000 2.460 515 D HA 0.247 4.887 4.640 -0.000 0.000 0.229 515 D C 0.652 176.887 176.300 -0.108 0.000 1.170 515 D CA 0.254 54.193 54.000 -0.103 0.000 0.827 515 D CB 0.060 40.817 40.800 -0.071 0.000 0.973 515 D HN 0.659 nan 8.370 nan 0.000 0.496 516 A N 0.651 123.385 122.820 -0.143 0.000 2.272 516 A HA 0.493 4.813 4.320 -0.000 0.000 0.275 516 A C 0.631 178.138 177.584 -0.129 0.000 1.096 516 A CA -0.410 51.550 52.037 -0.130 0.000 0.822 516 A CB 1.014 19.923 19.000 -0.151 0.000 1.088 516 A HN -0.001 nan 8.150 nan 0.000 0.495 517 R N 1.272 121.714 120.500 -0.096 0.000 2.477 517 R HA 0.411 4.751 4.340 -0.000 0.000 0.285 517 R C -1.686 174.569 176.300 -0.075 0.000 1.415 517 R CA -0.070 55.981 56.100 -0.082 0.000 1.446 517 R CB -0.249 30.016 30.300 -0.058 0.000 1.110 517 R HN 0.685 nan 8.270 nan 0.000 0.590 518 I N 4.788 125.305 120.570 -0.087 0.000 2.339 518 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 518 I C 0.475 176.536 176.117 -0.094 0.000 0.994 518 I CA -0.759 60.512 61.300 -0.049 0.000 1.191 518 I CB 1.824 39.832 38.000 0.014 0.000 1.343 518 I HN 0.269 nan 8.210 nan 0.000 0.458 519 I N 7.218 127.729 120.570 -0.097 0.000 2.396 519 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 519 I C 0.404 176.405 176.117 -0.194 0.000 1.056 519 I CA -0.123 61.073 61.300 -0.175 0.000 1.365 519 I CB 0.045 37.968 38.000 -0.128 0.000 1.407 519 I HN 0.493 nan 8.210 nan 0.000 0.509 520 R N 4.803 125.073 120.500 -0.384 0.000 2.950 520 R HA 0.575 4.915 4.340 -0.000 0.000 0.253 520 R C -1.389 174.831 176.300 -0.133 0.000 1.168 520 R CA -1.126 54.838 56.100 -0.227 0.000 1.014 520 R CB 1.645 31.731 30.300 -0.358 0.000 1.228 520 R HN 0.304 nan 8.270 nan 0.000 0.487 521 Y N 0.241 120.738 120.300 0.329 0.000 2.468 521 Y HA 0.509 5.059 4.550 -0.000 0.000 0.342 521 Y C -0.016 176.363 175.900 0.798 0.000 1.021 521 Y CA -0.777 57.620 58.100 0.494 0.000 1.079 521 Y CB 1.445 40.094 38.460 0.314 0.000 1.226 521 Y HN 0.467 nan 8.280 nan 0.000 0.460 522 F N 0.116 120.445 119.950 0.631 0.000 2.601 522 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 522 F C -1.825 174.210 175.800 0.392 0.000 1.089 522 F CA -1.931 56.360 58.000 0.485 0.000 0.940 522 F CB 0.796 39.846 39.000 0.085 0.000 1.273 522 F HN 0.400 nan 8.300 nan 0.000 0.450 523 Y N 3.398 123.854 120.300 0.259 0.000 2.359 523 Y HA 0.343 4.893 4.550 -0.000 0.000 0.334 523 Y C -0.295 175.603 175.900 -0.003 0.000 1.058 523 Y CA -0.329 57.780 58.100 0.015 0.000 1.244 523 Y CB 0.480 38.983 38.460 0.071 0.000 1.187 523 Y HN 0.773 nan 8.280 nan 0.000 0.510 524 N N 5.117 123.374 118.700 -0.739 0.000 2.609 524 N HA 0.230 4.970 4.740 -0.000 0.000 0.234 524 N C 0.387 175.503 175.510 -0.657 0.000 1.001 524 N CA 0.403 53.185 53.050 -0.447 0.000 0.926 524 N CB 1.141 39.387 38.487 -0.403 0.000 1.130 524 N HN 0.884 nan 8.380 nan 0.000 0.510 525 A N 2.879 125.446 122.820 -0.421 0.000 1.978 525 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 525 A C 2.260 179.758 177.584 -0.144 0.000 1.170 525 A CA 1.360 53.254 52.037 -0.239 0.000 0.636 525 A CB -0.118 18.933 19.000 0.085 0.000 0.810 525 A HN 0.546 nan 8.150 nan 0.000 0.448 526 K N -0.790 119.547 120.400 -0.105 0.000 2.002 526 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 526 K C 2.455 179.004 176.600 -0.084 0.000 1.048 526 K CA 1.285 57.536 56.287 -0.060 0.000 0.930 526 K CB -1.153 31.331 32.500 -0.028 0.000 0.714 526 K HN 0.744 nan 8.250 nan 0.000 0.438 527 A N -0.686 122.057 122.820 -0.129 0.000 2.066 527 A HA 0.317 4.637 4.320 -0.000 0.000 0.218 527 A C 1.774 179.271 177.584 -0.145 0.000 1.157 527 A CA 1.211 53.174 52.037 -0.123 0.000 0.670 527 A CB -0.672 18.249 19.000 -0.132 0.000 0.804 527 A HN 0.922 nan 8.150 nan 0.000 0.453 528 G N -1.343 107.319 108.800 -0.230 0.000 2.198 528 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.257 528 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.257 528 G C -0.187 174.614 174.900 -0.164 0.000 1.042 528 G CA 0.684 45.682 45.100 -0.168 0.000 0.791 528 G HN 1.590 nan 8.290 nan 0.000 0.502 529 L N -4.319 116.701 121.223 -0.339 0.000 2.720 529 L HA 0.850 5.190 4.340 -0.000 0.000 0.261 529 L C 0.024 176.727 176.870 -0.278 0.000 1.046 529 L CA -2.073 52.655 54.840 -0.187 0.000 0.886 529 L CB 0.298 42.294 42.059 -0.105 0.000 1.493 529 L HN 0.134 nan 8.230 nan 0.000 0.407 530 c N 0.892 119.440 118.600 -0.087 0.000 2.369 530 c HA 0.752 5.322 4.570 -0.000 0.000 0.358 530 c C 0.110 174.167 174.090 -0.054 0.000 1.274 530 c CA -0.179 56.118 56.329 -0.053 0.000 1.935 530 c CB 0.310 42.870 42.510 0.083 0.000 2.431 530 c HN 0.718 nan 8.230 nan 0.000 0.545 531 Q N 0.908 120.530 119.800 -0.296 0.000 2.445 531 Q HA 0.570 4.910 4.340 -0.000 0.000 0.281 531 Q C -0.264 175.694 176.000 -0.070 0.000 1.101 531 Q CA -0.447 55.222 55.803 -0.222 0.000 0.833 531 Q CB 2.175 30.678 28.738 -0.392 0.000 1.416 531 Q HN 0.803 nan 8.270 nan 0.000 0.451 532 T N -1.254 113.274 114.554 -0.043 0.000 2.918 532 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 532 T C -0.399 174.507 174.700 0.342 0.000 1.001 532 T CA -0.518 61.528 62.100 -0.091 0.000 1.041 532 T CB 0.491 69.180 68.868 -0.298 0.000 1.028 532 T HN 0.509 nan 8.240 nan 0.000 0.511 533 F N -1.052 118.956 119.950 0.097 0.000 2.713 533 F HA 0.692 5.219 4.527 -0.000 0.000 0.311 533 F C -1.854 173.975 175.800 0.049 0.000 1.141 533 F CA -1.720 56.339 58.000 0.098 0.000 0.939 533 F CB 0.761 39.806 39.000 0.075 0.000 1.325 533 F HN 0.451 nan 8.300 nan 0.000 0.453 534 V N 3.095 122.997 119.914 -0.021 0.000 2.406 534 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 534 V C -1.020 175.007 176.094 -0.112 0.000 1.043 534 V CA -0.420 61.800 62.300 -0.133 0.000 0.915 534 V CB 0.638 32.444 31.823 -0.029 0.000 0.988 534 V HN 0.734 nan 8.190 nan 0.000 0.466 535 Y N 3.635 123.698 120.300 -0.396 0.000 2.330 535 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 535 Y C 1.153 176.977 175.900 -0.126 0.000 1.036 535 Y CA -0.931 57.030 58.100 -0.231 0.000 1.125 535 Y CB 1.909 40.183 38.460 -0.310 0.000 1.194 535 Y HN 0.607 nan 8.280 nan 0.000 0.469 536 G N 2.154 110.640 108.800 -0.522 0.000 2.650 536 G HA2 0.266 4.226 3.960 -0.000 0.000 0.214 536 G HA3 0.266 4.226 3.960 -0.000 0.000 0.214 536 G C 1.014 175.524 174.900 -0.651 0.000 1.136 536 G CA 0.467 45.275 45.100 -0.487 0.000 0.789 536 G HN 1.641 nan 8.290 nan 0.000 0.536 537 G N -1.891 106.119 108.800 -1.318 0.000 2.231 537 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.206 537 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.206 537 G C 0.323 174.952 174.900 -0.451 0.000 0.996 537 G CA 0.315 44.955 45.100 -0.766 0.000 0.645 537 G HN 1.549 nan 8.290 nan 0.000 0.498 538 c N -2.166 116.185 118.600 -0.416 0.000 3.239 538 c HA 0.840 5.410 4.570 -0.000 0.000 0.317 538 c C 0.705 174.915 174.090 0.200 0.000 1.310 538 c CA -0.231 56.105 56.329 0.010 0.000 1.371 538 c CB 1.344 43.843 42.510 -0.019 0.000 1.714 538 c HN 1.115 nan 8.230 nan 0.000 0.473 539 R N -0.069 120.578 120.500 0.244 0.000 3.423 539 R HA -0.086 4.254 4.340 -0.000 0.000 0.271 539 R C 0.403 176.938 176.300 0.391 0.000 1.093 539 R CA 0.824 57.086 56.100 0.270 0.000 0.730 539 R CB -1.891 28.568 30.300 0.266 0.000 1.190 539 R HN 1.474 nan 8.270 nan 0.000 0.437 540 A N 1.250 124.280 122.820 0.350 0.000 2.498 540 A HA 0.244 4.564 4.320 -0.000 0.000 0.239 540 A C 0.703 178.325 177.584 0.063 0.000 1.068 540 A CA 0.274 52.419 52.037 0.180 0.000 0.766 540 A CB 0.436 19.332 19.000 -0.172 0.000 1.003 540 A HN 0.280 nan 8.150 nan 0.000 0.497 541 K N 0.784 121.211 120.400 0.045 0.000 2.209 541 K HA 0.317 4.637 4.320 -0.000 0.000 0.238 541 K C 0.914 177.424 176.600 -0.151 0.000 1.028 541 K CA -0.772 55.469 56.287 -0.076 0.000 0.935 541 K CB 0.771 33.219 32.500 -0.088 0.000 1.162 541 K HN 0.670 nan 8.250 nan 0.000 0.485 542 R N 0.533 120.901 120.500 -0.219 0.000 2.148 542 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 542 R C 0.713 176.861 176.300 -0.253 0.000 1.088 542 R CA 0.603 56.459 56.100 -0.407 0.000 0.985 542 R CB -0.168 29.566 30.300 -0.943 0.000 0.880 542 R HN 0.371 nan 8.270 nan 0.000 0.451 543 N N 1.938 120.672 118.700 0.058 0.000 3.178 543 N HA -0.037 4.703 4.740 -0.000 0.000 0.300 543 N C -1.386 174.133 175.510 0.015 0.000 1.242 543 N CA 0.130 53.296 53.050 0.193 0.000 1.192 543 N CB -0.278 38.416 38.487 0.345 0.000 1.463 543 N HN 0.073 nan 8.380 nan 0.000 0.539 544 N N 2.245 120.693 118.700 -0.419 0.000 2.616 544 N HA 0.197 4.937 4.740 -0.000 0.000 0.281 544 N C -1.878 173.349 175.510 -0.472 0.000 1.145 544 N CA -0.236 52.742 53.050 -0.119 0.000 0.919 544 N CB 0.237 38.642 38.487 -0.137 0.000 1.509 544 N HN -0.037 nan 8.380 nan 0.000 0.537 545 F N 1.387 121.500 119.950 0.271 0.000 2.577 545 F HA 0.495 5.022 4.527 -0.000 0.000 0.318 545 F C 1.637 177.565 175.800 0.212 0.000 1.065 545 F CA -0.803 57.316 58.000 0.198 0.000 0.929 545 F CB 2.003 41.121 39.000 0.195 0.000 1.237 545 F HN 0.230 nan 8.300 nan 0.000 0.468 546 K N 0.147 120.739 120.400 0.319 0.000 2.365 546 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 546 K C 0.021 176.766 176.600 0.243 0.000 1.042 546 K CA 0.606 57.036 56.287 0.239 0.000 0.987 546 K CB 0.207 32.793 32.500 0.142 0.000 0.779 546 K HN 0.631 nan 8.250 nan 0.000 0.484 547 S N -2.186 113.585 115.700 0.119 0.000 2.596 547 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 547 S C 0.483 174.705 174.600 -0.630 0.000 1.155 547 S CA -0.560 57.489 58.200 -0.251 0.000 0.827 547 S CB 1.709 64.829 63.200 -0.132 0.000 1.130 547 S HN -0.035 nan 8.310 nan 0.000 0.467 548 A N 0.925 123.074 122.820 -1.119 0.000 1.972 548 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 548 A C 1.750 179.107 177.584 -0.379 0.000 1.169 548 A CA 1.914 53.471 52.037 -0.799 0.000 0.635 548 A CB -1.121 17.523 19.000 -0.592 0.000 0.810 548 A HN 0.879 nan 8.150 nan 0.000 0.446 549 E N 0.548 120.576 120.200 -0.286 0.000 2.077 549 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 549 E C 1.549 178.035 176.600 -0.189 0.000 0.989 549 E CA 1.356 57.644 56.400 -0.186 0.000 0.800 549 E CB -0.234 29.391 29.700 -0.125 0.000 0.746 549 E HN 0.543 nan 8.360 nan 0.000 0.452 550 D N -0.225 120.071 120.400 -0.173 0.000 2.097 550 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 550 D C 1.996 178.025 176.300 -0.452 0.000 0.989 550 D CA 0.942 54.857 54.000 -0.142 0.000 0.827 550 D CB -0.657 40.180 40.800 0.061 0.000 0.966 550 D HN 0.229 nan 8.370 nan 0.000 0.456 551 c N 0.473 118.674 118.600 -0.665 0.000 2.413 551 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 551 c C 2.564 176.278 174.090 -0.627 0.000 1.236 551 c CA 0.447 56.091 56.329 -1.142 0.000 1.735 551 c CB -1.087 41.125 42.510 -0.497 0.000 2.031 551 c HN 0.209 nan 8.230 nan 0.000 0.474 552 L N 0.985 122.002 121.223 -0.343 0.000 2.056 552 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 552 L C 2.712 179.443 176.870 -0.231 0.000 1.078 552 L CA 1.743 56.449 54.840 -0.222 0.000 0.749 552 L CB -1.473 40.503 42.059 -0.139 0.000 0.901 552 L HN 0.421 nan 8.230 nan 0.000 0.433 553 R N -1.204 119.166 120.500 -0.216 0.000 2.081 553 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 553 R C 2.028 178.238 176.300 -0.151 0.000 1.131 553 R CA 1.966 57.976 56.100 -0.151 0.000 0.960 553 R CB -0.025 30.212 30.300 -0.105 0.000 0.856 553 R HN 0.318 nan 8.270 nan 0.000 0.436 554 T N -1.121 113.313 114.554 -0.200 0.000 2.852 554 T HA -0.055 4.295 4.350 -0.000 0.000 0.256 554 T C 1.675 176.263 174.700 -0.187 0.000 1.038 554 T CA 1.104 63.148 62.100 -0.092 0.000 1.141 554 T CB 0.039 68.972 68.868 0.110 0.000 0.869 554 T HN 0.356 nan 8.240 nan 0.000 0.439 555 c N 1.045 119.423 118.600 -0.370 0.000 3.019 555 c HA 0.459 5.029 4.570 -0.000 0.000 0.295 555 c C 1.762 175.325 174.090 -0.879 0.000 1.256 555 c CA -1.351 54.618 56.329 -0.600 0.000 1.706 555 c CB -0.937 41.200 42.510 -0.620 0.000 2.153 555 c HN 0.614 nan 8.230 nan 0.000 0.618 556 G N 0.326 108.782 108.800 -0.573 0.000 2.138 556 G HA2 0.335 4.295 3.960 -0.000 0.000 0.244 556 G HA3 0.335 4.295 3.960 -0.000 0.000 0.244 556 G C 1.102 175.825 174.900 -0.294 0.000 1.166 556 G CA 0.950 45.830 45.100 -0.368 0.000 0.902 556 G HN 1.288 nan 8.290 nan 0.000 0.460 557 G N 0.532 109.240 108.800 -0.152 0.000 2.147 557 G HA2 0.168 4.128 3.960 -0.000 0.000 0.244 557 G HA3 0.168 4.128 3.960 -0.000 0.000 0.244 557 G C 0.650 175.489 174.900 -0.102 0.000 1.005 557 G CA 0.721 45.785 45.100 -0.060 0.000 0.713 557 G HN 1.879 nan 8.290 nan 0.000 0.515 558 A N 0.000 122.690 122.820 -0.217 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.940 52.037 -0.163 0.000 0.000 558 A CB 0.000 18.789 19.000 -0.352 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000