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 3btg_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcGARIIRYF 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 0.000 176.285 176.300 -0.025 0.000 2.045 503 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 503 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 504 F N 0.802 120.781 119.950 0.048 0.000 2.408 504 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 504 F C 1.715 177.582 175.800 0.111 0.000 1.090 504 F CA 0.294 58.327 58.000 0.055 0.000 1.427 504 F CB -0.750 38.270 39.000 0.033 0.000 1.070 504 F HN 0.292 nan 8.300 nan 0.000 0.549 505 c N 1.257 119.566 118.600 -0.484 0.000 2.456 505 c HA 0.077 4.647 4.570 -0.000 0.000 0.279 505 c C 2.465 176.644 174.090 0.147 0.000 1.427 505 c CA 0.409 56.646 56.329 -0.152 0.000 1.778 505 c CB -1.512 40.802 42.510 -0.326 0.000 1.842 505 c HN 0.599 nan 8.230 nan 0.000 0.531 506 L N -0.025 121.243 121.223 0.075 0.000 2.607 506 L HA 0.140 4.480 4.340 -0.000 0.000 0.228 506 L C 0.689 177.616 176.870 0.095 0.000 1.123 506 L CA 0.371 55.273 54.840 0.104 0.000 0.890 506 L CB -0.368 41.726 42.059 0.058 0.000 1.103 506 L HN 0.271 nan 8.230 nan 0.000 0.468 507 E N 2.244 122.507 120.200 0.106 0.000 2.366 507 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 507 E C -2.095 174.531 176.600 0.044 0.000 1.051 507 E CA -1.879 54.563 56.400 0.071 0.000 0.884 507 E CB 0.462 30.208 29.700 0.078 0.000 1.006 507 E HN -0.022 nan 8.360 nan 0.000 0.417 508 P HA 0.158 nan 4.420 nan 0.000 0.272 508 P C -2.419 174.713 177.300 -0.280 0.000 1.223 508 P CA -1.253 61.763 63.100 -0.140 0.000 0.784 508 P CB -0.282 31.353 31.700 -0.108 0.000 0.923 509 P HA 0.039 nan 4.420 nan 0.000 0.268 509 P C -1.169 175.829 177.300 -0.503 0.000 1.205 509 P CA 0.281 62.769 63.100 -1.020 0.000 0.771 509 P CB 0.203 30.632 31.700 -2.119 0.000 0.858 510 Y N 1.939 121.984 120.300 -0.424 0.000 2.402 510 Y HA 0.227 4.777 4.550 0.000 0.000 0.332 510 Y C 1.304 177.334 175.900 0.217 0.000 0.960 510 Y CA -0.073 57.982 58.100 -0.076 0.000 1.228 510 Y CB 0.961 39.411 38.460 -0.017 0.000 1.120 510 Y HN 0.277 nan 8.280 nan 0.000 0.491 511 T N 3.823 118.256 114.554 -0.202 0.000 2.857 511 T HA 0.236 4.586 4.350 -0.000 0.000 0.266 511 T C 0.766 175.251 174.700 -0.359 0.000 1.048 511 T CA 1.361 63.427 62.100 -0.056 0.000 1.139 511 T CB -0.746 68.087 68.868 -0.059 0.000 0.874 511 T HN 1.140 nan 8.240 nan 0.000 0.455 512 G N 1.526 109.765 108.800 -0.935 0.000 2.795 512 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.664 512 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.664 512 G C -1.881 172.844 174.900 -0.292 0.000 1.381 512 G CA -0.283 44.402 45.100 -0.692 0.000 0.853 512 G HN 0.170 nan 8.290 nan 0.000 0.545 513 P HA 0.107 nan 4.420 nan 0.000 0.225 513 P C 1.063 178.304 177.300 -0.099 0.000 1.156 513 P CA 0.937 63.988 63.100 -0.082 0.000 0.787 513 P CB 0.029 31.719 31.700 -0.018 0.000 0.802 514 c N 0.708 119.226 118.600 -0.137 0.000 2.657 514 c HA 0.417 4.987 4.570 -0.000 0.000 0.404 514 c C 2.121 176.116 174.090 -0.157 0.000 1.291 514 c CA 0.254 56.496 56.329 -0.144 0.000 2.218 514 c CB 0.044 42.450 42.510 -0.173 0.000 2.687 514 c HN 0.279 nan 8.230 nan 0.000 0.634 515 G N 1.066 109.793 108.800 -0.120 0.000 3.440 515 G HA2 0.447 4.407 3.960 -0.000 0.000 0.263 515 G HA3 0.447 4.407 3.960 -0.000 0.000 0.263 515 G C 0.472 175.304 174.900 -0.114 0.000 1.236 515 G CA 0.459 45.496 45.100 -0.106 0.000 0.927 515 G HN 1.030 nan 8.290 nan 0.000 0.530 516 A N 0.188 122.922 122.820 -0.143 0.000 2.287 516 A HA 0.761 5.081 4.320 -0.000 0.000 0.273 516 A C 0.550 178.059 177.584 -0.125 0.000 1.091 516 A CA -0.656 51.305 52.037 -0.127 0.000 0.817 516 A CB 0.680 19.592 19.000 -0.147 0.000 1.069 516 A HN 0.187 nan 8.150 nan 0.000 0.492 517 R N 1.529 121.975 120.500 -0.091 0.000 2.587 517 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 517 R C -1.612 174.646 176.300 -0.069 0.000 1.472 517 R CA -0.075 55.978 56.100 -0.078 0.000 1.578 517 R CB -0.304 29.963 30.300 -0.055 0.000 1.130 517 R HN 0.692 nan 8.270 nan 0.000 0.602 518 I N 4.586 125.109 120.570 -0.079 0.000 2.336 518 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 518 I C 0.535 176.596 176.117 -0.093 0.000 0.991 518 I CA -0.712 60.561 61.300 -0.044 0.000 1.227 518 I CB 1.807 39.821 38.000 0.023 0.000 1.366 518 I HN 0.250 nan 8.210 nan 0.000 0.466 519 I N 7.136 127.647 120.570 -0.098 0.000 2.396 519 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 519 I C 0.414 176.405 176.117 -0.210 0.000 1.056 519 I CA -0.178 61.014 61.300 -0.180 0.000 1.365 519 I CB 0.071 37.992 38.000 -0.132 0.000 1.407 519 I HN 0.506 nan 8.210 nan 0.000 0.509 520 R N 4.846 125.097 120.500 -0.415 0.000 2.960 520 R HA 0.582 4.921 4.340 -0.000 0.000 0.249 520 R C -1.388 174.800 176.300 -0.186 0.000 1.192 520 R CA -1.100 54.835 56.100 -0.276 0.000 1.035 520 R CB 1.632 31.678 30.300 -0.422 0.000 1.234 520 R HN 0.310 nan 8.270 nan 0.000 0.493 521 Y N 0.213 120.697 120.300 0.306 0.000 2.468 521 Y HA 0.496 5.046 4.550 -0.000 0.000 0.342 521 Y C -0.083 176.297 175.900 0.801 0.000 1.021 521 Y CA -0.799 57.593 58.100 0.487 0.000 1.079 521 Y CB 1.503 40.151 38.460 0.315 0.000 1.226 521 Y HN 0.462 nan 8.280 nan 0.000 0.460 522 F N 0.186 120.526 119.950 0.649 0.000 2.613 522 F HA 0.550 5.077 4.527 -0.000 0.000 0.310 522 F C -1.808 174.239 175.800 0.412 0.000 1.085 522 F CA -1.939 56.368 58.000 0.512 0.000 0.945 522 F CB 0.790 39.868 39.000 0.130 0.000 1.298 522 F HN 0.394 nan 8.300 nan 0.000 0.455 523 Y N 3.373 123.822 120.300 0.248 0.000 2.393 523 Y HA 0.339 4.889 4.550 -0.000 0.000 0.338 523 Y C -0.295 175.591 175.900 -0.024 0.000 1.029 523 Y CA -0.442 57.662 58.100 0.007 0.000 1.239 523 Y CB 0.429 38.930 38.460 0.070 0.000 1.170 523 Y HN 0.768 nan 8.280 nan 0.000 0.515 524 N N 5.110 123.365 118.700 -0.741 0.000 2.589 524 N HA 0.234 4.973 4.740 -0.000 0.000 0.232 524 N C 0.384 175.481 175.510 -0.689 0.000 1.015 524 N CA 0.419 53.184 53.050 -0.475 0.000 0.931 524 N CB 1.180 39.437 38.487 -0.382 0.000 1.150 524 N HN 0.880 nan 8.380 nan 0.000 0.512 525 A N 3.796 126.318 122.820 -0.497 0.000 1.972 525 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 525 A C 2.217 179.695 177.584 -0.178 0.000 1.169 525 A CA 2.196 54.032 52.037 -0.334 0.000 0.635 525 A CB -0.570 18.427 19.000 -0.006 0.000 0.810 525 A HN 0.688 nan 8.150 nan 0.000 0.446 526 K N -0.643 119.682 120.400 -0.124 0.000 2.097 526 K HA 0.288 4.608 4.320 -0.000 0.000 0.205 526 K C 2.227 178.776 176.600 -0.085 0.000 1.050 526 K CA 1.748 57.994 56.287 -0.069 0.000 0.938 526 K CB -1.123 31.358 32.500 -0.032 0.000 0.718 526 K HN 0.885 nan 8.250 nan 0.000 0.442 527 A N -0.915 121.826 122.820 -0.131 0.000 2.081 527 A HA 0.443 4.763 4.320 -0.000 0.000 0.214 527 A C 2.087 179.592 177.584 -0.132 0.000 1.158 527 A CA 1.220 53.188 52.037 -0.116 0.000 0.724 527 A CB -0.409 18.519 19.000 -0.120 0.000 0.826 527 A HN 1.613 nan 8.150 nan 0.000 0.463 528 G N -1.162 107.509 108.800 -0.214 0.000 2.160 528 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.244 528 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.244 528 G C -0.167 174.665 174.900 -0.113 0.000 1.022 528 G CA 0.707 45.722 45.100 -0.141 0.000 0.741 528 G HN 1.560 nan 8.290 nan 0.000 0.508 529 L N -4.265 116.799 121.223 -0.265 0.000 2.600 529 L HA 0.853 5.193 4.340 -0.000 0.000 0.257 529 L C 0.075 176.817 176.870 -0.214 0.000 1.048 529 L CA -2.004 52.761 54.840 -0.125 0.000 0.869 529 L CB 0.312 42.330 42.059 -0.069 0.000 1.482 529 L HN 0.126 nan 8.230 nan 0.000 0.408 530 c N 0.850 119.420 118.600 -0.050 0.000 2.435 530 c HA 0.731 5.300 4.570 -0.000 0.000 0.375 530 c C 0.157 174.212 174.090 -0.058 0.000 1.281 530 c CA -0.162 56.144 56.329 -0.039 0.000 1.963 530 c CB 0.207 42.776 42.510 0.097 0.000 2.490 530 c HN 0.717 nan 8.230 nan 0.000 0.557 531 Q N 0.827 120.434 119.800 -0.322 0.000 2.445 531 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 531 Q C -0.223 175.738 176.000 -0.066 0.000 1.101 531 Q CA -0.447 55.223 55.803 -0.221 0.000 0.833 531 Q CB 2.189 30.721 28.738 -0.344 0.000 1.416 531 Q HN 0.807 nan 8.270 nan 0.000 0.451 532 T N -1.263 113.276 114.554 -0.025 0.000 2.918 532 T HA 0.735 5.085 4.350 -0.000 0.000 0.283 532 T C -0.394 174.520 174.700 0.358 0.000 1.001 532 T CA -0.509 61.545 62.100 -0.078 0.000 1.041 532 T CB 0.478 69.183 68.868 -0.273 0.000 1.028 532 T HN 0.514 nan 8.240 nan 0.000 0.511 533 F N -1.155 118.853 119.950 0.096 0.000 2.713 533 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 533 F C -1.884 173.941 175.800 0.041 0.000 1.141 533 F CA -1.693 56.360 58.000 0.088 0.000 0.939 533 F CB 0.775 39.804 39.000 0.048 0.000 1.325 533 F HN 0.453 nan 8.300 nan 0.000 0.453 534 V N 3.015 122.947 119.914 0.030 0.000 2.406 534 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 534 V C -1.017 175.035 176.094 -0.071 0.000 1.043 534 V CA -0.425 61.812 62.300 -0.104 0.000 0.915 534 V CB 0.685 32.497 31.823 -0.017 0.000 0.988 534 V HN 0.735 nan 8.190 nan 0.000 0.466 535 Y N 3.609 123.686 120.300 -0.372 0.000 2.342 535 Y HA 0.609 5.159 4.550 -0.000 0.000 0.334 535 Y C 1.152 176.980 175.900 -0.120 0.000 1.067 535 Y CA -0.815 57.158 58.100 -0.211 0.000 1.128 535 Y CB 1.933 40.216 38.460 -0.296 0.000 1.200 535 Y HN 0.607 nan 8.280 nan 0.000 0.464 536 G N 2.081 110.548 108.800 -0.555 0.000 2.650 536 G HA2 0.273 4.233 3.960 -0.000 0.000 0.214 536 G HA3 0.273 4.233 3.960 -0.000 0.000 0.214 536 G C 1.011 175.507 174.900 -0.674 0.000 1.136 536 G CA 0.448 45.240 45.100 -0.514 0.000 0.789 536 G HN 1.644 nan 8.290 nan 0.000 0.536 537 G N -1.851 106.136 108.800 -1.354 0.000 2.231 537 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 537 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 537 G C 0.332 174.982 174.900 -0.417 0.000 0.996 537 G CA 0.328 44.986 45.100 -0.737 0.000 0.645 537 G HN 1.538 nan 8.290 nan 0.000 0.498 538 c N -2.164 116.193 118.600 -0.405 0.000 3.173 538 c HA 0.844 5.414 4.570 -0.000 0.000 0.310 538 c C 0.772 174.975 174.090 0.189 0.000 1.306 538 c CA -0.171 56.165 56.329 0.011 0.000 1.426 538 c CB 1.364 43.864 42.510 -0.018 0.000 1.800 538 c HN 1.111 nan 8.230 nan 0.000 0.470 539 R N -0.124 120.522 120.500 0.244 0.000 3.531 539 R HA -0.100 4.240 4.340 -0.000 0.000 0.280 539 R C 0.470 177.019 176.300 0.415 0.000 1.130 539 R CA 0.813 57.080 56.100 0.279 0.000 0.757 539 R CB -1.966 28.498 30.300 0.274 0.000 1.218 539 R HN 1.485 nan 8.270 nan 0.000 0.454 540 A N 1.249 124.303 122.820 0.391 0.000 2.520 540 A HA 0.209 4.529 4.320 -0.000 0.000 0.235 540 A C 0.718 178.361 177.584 0.098 0.000 1.065 540 A CA 0.405 52.574 52.037 0.220 0.000 0.764 540 A CB 0.409 19.297 19.000 -0.186 0.000 1.002 540 A HN 0.274 nan 8.150 nan 0.000 0.502 541 K N 0.583 121.031 120.400 0.080 0.000 2.240 541 K HA 0.326 4.646 4.320 -0.000 0.000 0.237 541 K C 0.991 177.518 176.600 -0.121 0.000 1.027 541 K CA -0.808 55.451 56.287 -0.047 0.000 0.937 541 K CB 0.775 33.241 32.500 -0.055 0.000 1.171 541 K HN 0.666 nan 8.250 nan 0.000 0.479 542 R N 0.559 120.953 120.500 -0.177 0.000 2.148 542 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 542 R C 0.701 176.888 176.300 -0.188 0.000 1.088 542 R CA 0.677 56.567 56.100 -0.350 0.000 0.985 542 R CB -0.163 29.621 30.300 -0.861 0.000 0.880 542 R HN 0.364 nan 8.270 nan 0.000 0.451 543 N N 1.869 120.629 118.700 0.101 0.000 3.245 543 N HA -0.033 4.707 4.740 -0.000 0.000 0.296 543 N C -1.430 174.107 175.510 0.045 0.000 1.254 543 N CA 0.102 53.282 53.050 0.217 0.000 1.190 543 N CB -0.255 38.445 38.487 0.355 0.000 1.460 543 N HN 0.067 nan 8.380 nan 0.000 0.538 544 N N 2.254 120.719 118.700 -0.392 0.000 2.616 544 N HA 0.206 4.946 4.740 -0.000 0.000 0.281 544 N C -1.902 173.316 175.510 -0.486 0.000 1.145 544 N CA -0.234 52.754 53.050 -0.104 0.000 0.919 544 N CB 0.258 38.673 38.487 -0.119 0.000 1.509 544 N HN -0.032 nan 8.380 nan 0.000 0.537 545 F N 1.431 121.543 119.950 0.271 0.000 2.577 545 F HA 0.494 5.021 4.527 -0.000 0.000 0.318 545 F C 1.633 177.559 175.800 0.210 0.000 1.065 545 F CA -0.791 57.327 58.000 0.196 0.000 0.929 545 F CB 2.047 41.164 39.000 0.195 0.000 1.237 545 F HN 0.246 nan 8.300 nan 0.000 0.468 546 K N 0.142 120.733 120.400 0.318 0.000 2.365 546 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 546 K C 0.118 176.861 176.600 0.238 0.000 1.042 546 K CA 0.656 57.084 56.287 0.235 0.000 0.987 546 K CB 0.211 32.794 32.500 0.137 0.000 0.779 546 K HN 0.630 nan 8.250 nan 0.000 0.484 547 S N -2.076 113.684 115.700 0.099 0.000 2.607 547 S HA 0.545 5.015 4.470 -0.000 0.000 0.273 547 S C 0.498 174.693 174.600 -0.676 0.000 1.148 547 S CA -0.564 57.474 58.200 -0.271 0.000 0.833 547 S CB 1.774 64.889 63.200 -0.141 0.000 1.130 547 S HN -0.028 nan 8.310 nan 0.000 0.470 548 A N 0.801 122.940 122.820 -1.134 0.000 1.969 548 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 548 A C 1.737 179.089 177.584 -0.387 0.000 1.169 548 A CA 1.751 53.295 52.037 -0.821 0.000 0.635 548 A CB -1.087 17.548 19.000 -0.607 0.000 0.810 548 A HN 0.867 nan 8.150 nan 0.000 0.445 549 E N 0.663 120.686 120.200 -0.294 0.000 2.072 549 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 549 E C 1.518 177.997 176.600 -0.202 0.000 0.985 549 E CA 1.350 57.634 56.400 -0.193 0.000 0.801 549 E CB -0.258 29.364 29.700 -0.131 0.000 0.750 549 E HN 0.537 nan 8.360 nan 0.000 0.452 550 D N -0.173 120.115 120.400 -0.186 0.000 2.097 550 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 550 D C 2.003 178.011 176.300 -0.486 0.000 0.989 550 D CA 1.018 54.922 54.000 -0.160 0.000 0.827 550 D CB -0.683 40.147 40.800 0.049 0.000 0.966 550 D HN 0.236 nan 8.370 nan 0.000 0.456 551 c N 0.502 118.673 118.600 -0.716 0.000 2.413 551 c HA -0.099 4.471 4.570 -0.000 0.000 0.276 551 c C 2.822 176.519 174.090 -0.655 0.000 1.236 551 c CA 0.482 56.082 56.329 -1.215 0.000 1.735 551 c CB -1.234 40.967 42.510 -0.515 0.000 2.031 551 c HN 0.290 nan 8.230 nan 0.000 0.474 552 L N 0.208 121.212 121.223 -0.366 0.000 2.093 552 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 552 L C 2.967 179.687 176.870 -0.251 0.000 1.085 552 L CA 1.696 56.389 54.840 -0.245 0.000 0.755 552 L CB -0.783 41.184 42.059 -0.153 0.000 0.904 552 L HN 0.393 nan 8.230 nan 0.000 0.435 553 R N -0.412 119.945 120.500 -0.237 0.000 2.081 553 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 553 R C 2.177 178.378 176.300 -0.165 0.000 1.131 553 R CA 2.016 58.017 56.100 -0.165 0.000 0.960 553 R CB -0.131 30.099 30.300 -0.117 0.000 0.856 553 R HN 0.254 nan 8.270 nan 0.000 0.436 554 T N -1.047 113.378 114.554 -0.215 0.000 2.851 554 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 554 T C 1.677 176.268 174.700 -0.183 0.000 1.043 554 T CA 1.126 63.170 62.100 -0.094 0.000 1.140 554 T CB 0.034 68.972 68.868 0.116 0.000 0.872 554 T HN 0.362 nan 8.240 nan 0.000 0.446 555 c N 1.000 119.375 118.600 -0.375 0.000 3.188 555 c HA 0.462 5.031 4.570 -0.000 0.000 0.315 555 c C 1.754 175.276 174.090 -0.947 0.000 1.285 555 c CA -1.366 54.595 56.329 -0.612 0.000 1.729 555 c CB -0.885 41.265 42.510 -0.600 0.000 2.257 555 c HN 0.606 nan 8.230 nan 0.000 0.645 556 G N 0.301 108.723 108.800 -0.630 0.000 2.109 556 G HA2 0.344 4.304 3.960 -0.000 0.000 0.249 556 G HA3 0.344 4.304 3.960 -0.000 0.000 0.249 556 G C 1.124 175.832 174.900 -0.320 0.000 1.126 556 G CA 0.983 45.829 45.100 -0.423 0.000 0.923 556 G HN 1.254 nan 8.290 nan 0.000 0.439 557 G N 0.636 109.335 108.800 -0.169 0.000 2.143 557 G HA2 0.150 4.110 3.960 -0.000 0.000 0.249 557 G HA3 0.150 4.110 3.960 -0.000 0.000 0.249 557 G C 0.716 175.572 174.900 -0.075 0.000 0.981 557 G CA 0.750 45.818 45.100 -0.053 0.000 0.665 557 G HN 1.875 nan 8.290 nan 0.000 0.528 558 A N 0.000 122.707 122.820 -0.188 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.969 52.037 -0.113 0.000 0.000 558 A CB 0.000 18.832 19.000 -0.280 0.000 0.000 558 A HN 0.000 nan 8.150 nan 0.000 0.000