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 3btq_1_I DATA FIRST_RESID 503 DATA SEQUENCE DFcLEPPYTG PcQARIIRYF 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 0.000 176.289 176.300 -0.018 0.000 2.045 503 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 503 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 504 F N 0.835 120.809 119.950 0.040 0.000 2.408 504 F HA 0.017 4.544 4.527 -0.000 0.000 0.300 504 F C 1.706 177.567 175.800 0.102 0.000 1.090 504 F CA 0.348 58.376 58.000 0.047 0.000 1.427 504 F CB -0.788 38.228 39.000 0.027 0.000 1.070 504 F HN 0.293 nan 8.300 nan 0.000 0.549 505 c N 1.286 119.622 118.600 -0.440 0.000 2.456 505 c HA 0.071 4.641 4.570 -0.000 0.000 0.279 505 c C 2.445 176.628 174.090 0.155 0.000 1.427 505 c CA 0.423 56.663 56.329 -0.147 0.000 1.778 505 c CB -1.535 40.756 42.510 -0.365 0.000 1.842 505 c HN 0.602 nan 8.230 nan 0.000 0.531 506 L N -0.142 121.132 121.223 0.086 0.000 2.607 506 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 506 L C 0.666 177.598 176.870 0.103 0.000 1.123 506 L CA 0.312 55.222 54.840 0.117 0.000 0.890 506 L CB -0.394 41.704 42.059 0.066 0.000 1.103 506 L HN 0.239 nan 8.230 nan 0.000 0.468 507 E N 2.445 122.712 120.200 0.111 0.000 2.354 507 E HA 0.210 4.560 4.350 -0.000 0.000 0.269 507 E C -2.088 174.533 176.600 0.035 0.000 1.036 507 E CA -1.828 54.613 56.400 0.069 0.000 0.876 507 E CB 0.478 30.223 29.700 0.075 0.000 1.009 507 E HN -0.013 nan 8.360 nan 0.000 0.416 508 P HA 0.162 nan 4.420 nan 0.000 0.274 508 P C -2.415 174.701 177.300 -0.308 0.000 1.237 508 P CA -1.277 61.728 63.100 -0.157 0.000 0.793 508 P CB -0.280 31.350 31.700 -0.117 0.000 0.977 509 P HA 0.030 nan 4.420 nan 0.000 0.268 509 P C -1.174 175.837 177.300 -0.481 0.000 1.205 509 P CA 0.297 62.778 63.100 -1.031 0.000 0.771 509 P CB 0.200 30.637 31.700 -2.103 0.000 0.858 510 Y N 1.958 122.015 120.300 -0.406 0.000 2.402 510 Y HA 0.223 4.773 4.550 -0.000 0.000 0.332 510 Y C 1.349 177.385 175.900 0.225 0.000 0.960 510 Y CA -0.068 57.992 58.100 -0.066 0.000 1.228 510 Y CB 0.970 39.419 38.460 -0.018 0.000 1.120 510 Y HN 0.285 nan 8.280 nan 0.000 0.491 511 T N 3.834 118.293 114.554 -0.158 0.000 2.857 511 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 511 T C 0.746 175.260 174.700 -0.311 0.000 1.048 511 T CA 1.382 63.465 62.100 -0.029 0.000 1.139 511 T CB -0.744 68.094 68.868 -0.050 0.000 0.874 511 T HN 1.139 nan 8.240 nan 0.000 0.455 512 G N 1.482 109.743 108.800 -0.899 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 -1.926 172.789 174.900 -0.308 0.000 1.381 512 G CA -0.292 44.388 45.100 -0.699 0.000 0.853 512 G HN 0.156 nan 8.290 nan 0.000 0.545 513 P HA 0.113 nan 4.420 nan 0.000 0.225 513 P C 1.105 178.345 177.300 -0.100 0.000 1.156 513 P CA 0.906 63.955 63.100 -0.086 0.000 0.787 513 P CB 0.048 31.736 31.700 -0.021 0.000 0.802 514 c N 1.104 119.623 118.600 -0.135 0.000 2.656 514 c HA 0.143 4.713 4.570 -0.000 0.000 0.391 514 c C 1.586 175.580 174.090 -0.160 0.000 1.300 514 c CA -0.226 56.016 56.329 -0.144 0.000 2.302 514 c CB -0.042 42.364 42.510 -0.173 0.000 2.655 514 c HN 0.332 nan 8.230 nan 0.000 0.656 515 Q N 0.825 120.548 119.800 -0.128 0.000 2.241 515 Q HA 0.320 4.660 4.340 -0.000 0.000 0.296 515 Q C 0.234 176.166 176.000 -0.113 0.000 0.889 515 Q CA -0.158 55.577 55.803 -0.112 0.000 1.089 515 Q CB 0.276 28.968 28.738 -0.077 0.000 1.195 515 Q HN 0.798 nan 8.270 nan 0.000 0.451 516 A N 1.441 124.174 122.820 -0.145 0.000 2.296 516 A HA 0.414 4.734 4.320 -0.000 0.000 0.264 516 A C 0.285 177.791 177.584 -0.129 0.000 1.097 516 A CA -0.284 51.675 52.037 -0.130 0.000 0.811 516 A CB 0.582 19.491 19.000 -0.151 0.000 1.072 516 A HN 0.222 nan 8.150 nan 0.000 0.495 517 R N 1.274 121.716 120.500 -0.096 0.000 2.587 517 R HA 0.408 4.748 4.340 -0.000 0.000 0.283 517 R C -1.656 174.599 176.300 -0.075 0.000 1.472 517 R CA -0.073 55.978 56.100 -0.082 0.000 1.578 517 R CB -0.287 29.979 30.300 -0.058 0.000 1.130 517 R HN 0.685 nan 8.270 nan 0.000 0.602 518 I N 4.630 125.147 120.570 -0.088 0.000 2.336 518 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 518 I C 0.495 176.555 176.117 -0.095 0.000 0.991 518 I CA -0.753 60.516 61.300 -0.051 0.000 1.227 518 I CB 1.857 39.861 38.000 0.008 0.000 1.366 518 I HN 0.258 nan 8.210 nan 0.000 0.466 519 I N 7.103 127.614 120.570 -0.098 0.000 2.396 519 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 519 I C 0.396 176.391 176.117 -0.203 0.000 1.056 519 I CA -0.195 60.998 61.300 -0.178 0.000 1.365 519 I CB 0.124 38.047 38.000 -0.129 0.000 1.407 519 I HN 0.502 nan 8.210 nan 0.000 0.509 520 R N 4.754 125.012 120.500 -0.403 0.000 2.950 520 R HA 0.578 4.918 4.340 -0.000 0.000 0.253 520 R C -1.419 174.772 176.300 -0.180 0.000 1.168 520 R CA -1.114 54.833 56.100 -0.256 0.000 1.014 520 R CB 1.645 31.707 30.300 -0.397 0.000 1.228 520 R HN 0.309 nan 8.270 nan 0.000 0.487 521 Y N 0.234 120.719 120.300 0.308 0.000 2.468 521 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 521 Y C -0.074 176.300 175.900 0.790 0.000 1.021 521 Y CA -0.799 57.590 58.100 0.483 0.000 1.079 521 Y CB 1.495 40.142 38.460 0.313 0.000 1.226 521 Y HN 0.459 nan 8.280 nan 0.000 0.460 522 F N 0.205 120.540 119.950 0.642 0.000 2.601 522 F HA 0.546 5.073 4.527 -0.000 0.000 0.309 522 F C -1.790 174.250 175.800 0.400 0.000 1.089 522 F CA -1.939 56.358 58.000 0.495 0.000 0.940 522 F CB 0.789 39.844 39.000 0.092 0.000 1.273 522 F HN 0.400 nan 8.300 nan 0.000 0.450 523 Y N 3.401 123.858 120.300 0.262 0.000 2.436 523 Y HA 0.328 4.878 4.550 -0.000 0.000 0.336 523 Y C -0.260 175.636 175.900 -0.007 0.000 1.049 523 Y CA -0.321 57.792 58.100 0.022 0.000 1.294 523 Y CB 0.409 38.919 38.460 0.085 0.000 1.179 523 Y HN 0.766 nan 8.280 nan 0.000 0.520 524 N N 5.158 123.393 118.700 -0.774 0.000 2.589 524 N HA 0.231 4.971 4.740 -0.000 0.000 0.232 524 N C 0.406 175.501 175.510 -0.691 0.000 1.015 524 N CA 0.424 53.187 53.050 -0.478 0.000 0.931 524 N CB 1.122 39.372 38.487 -0.395 0.000 1.150 524 N HN 0.884 nan 8.380 nan 0.000 0.512 525 A N 3.755 126.290 122.820 -0.475 0.000 1.978 525 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 525 A C 2.248 179.745 177.584 -0.144 0.000 1.170 525 A CA 2.239 54.117 52.037 -0.265 0.000 0.636 525 A CB -0.599 18.446 19.000 0.075 0.000 0.810 525 A HN 0.681 nan 8.150 nan 0.000 0.448 526 K N -0.614 119.724 120.400 -0.103 0.000 2.057 526 K HA 0.231 4.551 4.320 -0.000 0.000 0.206 526 K C 2.237 178.790 176.600 -0.078 0.000 1.050 526 K CA 1.869 58.122 56.287 -0.057 0.000 0.935 526 K CB -1.194 31.291 32.500 -0.024 0.000 0.715 526 K HN 0.937 nan 8.250 nan 0.000 0.439 527 A N -0.874 121.869 122.820 -0.127 0.000 2.132 527 A HA 0.447 4.767 4.320 -0.000 0.000 0.213 527 A C 2.058 179.559 177.584 -0.139 0.000 1.154 527 A CA 1.153 53.119 52.037 -0.118 0.000 0.753 527 A CB -0.498 18.427 19.000 -0.124 0.000 0.826 527 A HN 1.639 nan 8.150 nan 0.000 0.469 528 G N -0.905 107.765 108.800 -0.217 0.000 2.221 528 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.265 528 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.265 528 G C -0.182 174.637 174.900 -0.135 0.000 1.041 528 G CA 0.778 45.791 45.100 -0.145 0.000 0.807 528 G HN 1.595 nan 8.290 nan 0.000 0.502 529 L N -4.358 116.683 121.223 -0.303 0.000 2.720 529 L HA 0.832 5.172 4.340 -0.000 0.000 0.261 529 L C 0.026 176.741 176.870 -0.259 0.000 1.046 529 L CA -2.066 52.675 54.840 -0.165 0.000 0.886 529 L CB 0.341 42.344 42.059 -0.093 0.000 1.493 529 L HN 0.123 nan 8.230 nan 0.000 0.407 530 c N 1.004 119.556 118.600 -0.080 0.000 2.435 530 c HA 0.724 5.294 4.570 -0.000 0.000 0.375 530 c C 0.174 174.228 174.090 -0.060 0.000 1.281 530 c CA -0.167 56.131 56.329 -0.051 0.000 1.963 530 c CB 0.181 42.747 42.510 0.094 0.000 2.490 530 c HN 0.728 nan 8.230 nan 0.000 0.557 531 Q N 0.918 120.529 119.800 -0.314 0.000 2.445 531 Q HA 0.562 4.902 4.340 -0.000 0.000 0.281 531 Q C -0.231 175.718 176.000 -0.084 0.000 1.101 531 Q CA -0.436 55.228 55.803 -0.231 0.000 0.833 531 Q CB 2.182 30.696 28.738 -0.374 0.000 1.416 531 Q HN 0.804 nan 8.270 nan 0.000 0.451 532 T N -1.253 113.274 114.554 -0.046 0.000 2.918 532 T HA 0.740 5.090 4.350 -0.000 0.000 0.283 532 T C -0.376 174.533 174.700 0.348 0.000 1.001 532 T CA -0.510 61.538 62.100 -0.086 0.000 1.041 532 T CB 0.490 69.192 68.868 -0.277 0.000 1.028 532 T HN 0.510 nan 8.240 nan 0.000 0.511 533 F N -1.231 118.775 119.950 0.094 0.000 2.741 533 F HA 0.690 5.217 4.527 -0.000 0.000 0.313 533 F C -1.869 173.960 175.800 0.049 0.000 1.153 533 F CA -1.727 56.331 58.000 0.098 0.000 0.931 533 F CB 0.735 39.783 39.000 0.079 0.000 1.335 533 F HN 0.448 nan 8.300 nan 0.000 0.460 534 V N 2.935 122.858 119.914 0.015 0.000 2.406 534 V HA 0.227 4.347 4.120 -0.000 0.000 0.272 534 V C -1.070 174.978 176.094 -0.077 0.000 1.043 534 V CA -0.425 61.809 62.300 -0.111 0.000 0.915 534 V CB 0.655 32.467 31.823 -0.019 0.000 0.988 534 V HN 0.730 nan 8.190 nan 0.000 0.466 535 Y N 3.646 123.722 120.300 -0.374 0.000 2.330 535 Y HA 0.608 5.158 4.550 -0.000 0.000 0.336 535 Y C 1.145 176.973 175.900 -0.121 0.000 1.036 535 Y CA -0.952 57.022 58.100 -0.210 0.000 1.125 535 Y CB 1.912 40.191 38.460 -0.301 0.000 1.194 535 Y HN 0.607 nan 8.280 nan 0.000 0.469 536 G N 2.222 110.694 108.800 -0.546 0.000 2.650 536 G HA2 0.270 4.230 3.960 -0.000 0.000 0.214 536 G HA3 0.270 4.230 3.960 -0.000 0.000 0.214 536 G C 1.022 175.527 174.900 -0.658 0.000 1.136 536 G CA 0.430 45.230 45.100 -0.500 0.000 0.789 536 G HN 1.655 nan 8.290 nan 0.000 0.536 537 G N -1.881 106.131 108.800 -1.313 0.000 2.211 537 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.201 537 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.201 537 G C 0.322 174.971 174.900 -0.418 0.000 0.997 537 G CA 0.307 44.964 45.100 -0.739 0.000 0.652 537 G HN 1.579 nan 8.290 nan 0.000 0.500 538 c N -2.356 116.003 118.600 -0.401 0.000 3.239 538 c HA 0.833 5.403 4.570 -0.000 0.000 0.317 538 c C 0.735 174.940 174.090 0.192 0.000 1.310 538 c CA -0.157 56.181 56.329 0.016 0.000 1.371 538 c CB 1.320 43.819 42.510 -0.019 0.000 1.714 538 c HN 1.139 nan 8.230 nan 0.000 0.473 539 R N -0.116 120.528 120.500 0.241 0.000 3.531 539 R HA -0.097 4.243 4.340 -0.000 0.000 0.280 539 R C 0.444 176.990 176.300 0.409 0.000 1.130 539 R CA 0.826 57.093 56.100 0.278 0.000 0.757 539 R CB -1.936 28.532 30.300 0.279 0.000 1.218 539 R HN 1.525 nan 8.270 nan 0.000 0.454 540 A N 1.278 124.319 122.820 0.367 0.000 2.531 540 A HA 0.201 4.521 4.320 -0.000 0.000 0.236 540 A C 0.679 178.313 177.584 0.083 0.000 1.062 540 A CA 0.427 52.579 52.037 0.192 0.000 0.760 540 A CB 0.389 19.295 19.000 -0.157 0.000 0.995 540 A HN 0.290 nan 8.150 nan 0.000 0.501 541 K N 0.712 121.155 120.400 0.070 0.000 2.209 541 K HA 0.322 4.641 4.320 -0.000 0.000 0.238 541 K C 1.011 177.527 176.600 -0.139 0.000 1.028 541 K CA -0.751 55.502 56.287 -0.056 0.000 0.935 541 K CB 0.779 33.239 32.500 -0.067 0.000 1.162 541 K HN 0.675 nan 8.250 nan 0.000 0.485 542 R N 0.471 120.848 120.500 -0.204 0.000 2.148 542 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 542 R C 0.634 176.786 176.300 -0.246 0.000 1.088 542 R CA 0.605 56.468 56.100 -0.395 0.000 0.985 542 R CB -0.156 29.589 30.300 -0.925 0.000 0.880 542 R HN 0.349 nan 8.270 nan 0.000 0.451 543 N N 1.936 120.678 118.700 0.070 0.000 3.050 543 N HA -0.034 4.706 4.740 -0.000 0.000 0.289 543 N C -1.410 174.108 175.510 0.013 0.000 1.209 543 N CA 0.120 53.288 53.050 0.197 0.000 1.154 543 N CB -0.247 38.447 38.487 0.345 0.000 1.444 543 N HN 0.072 nan 8.380 nan 0.000 0.529 544 N N 2.389 120.835 118.700 -0.424 0.000 2.616 544 N HA 0.185 4.925 4.740 -0.000 0.000 0.281 544 N C -1.889 173.341 175.510 -0.465 0.000 1.145 544 N CA -0.236 52.746 53.050 -0.113 0.000 0.919 544 N CB 0.167 38.577 38.487 -0.127 0.000 1.509 544 N HN -0.037 nan 8.380 nan 0.000 0.537 545 F N 1.380 121.493 119.950 0.273 0.000 2.579 545 F HA 0.507 5.034 4.527 -0.000 0.000 0.324 545 F C 1.653 177.579 175.800 0.210 0.000 1.058 545 F CA -0.780 57.339 58.000 0.199 0.000 0.944 545 F CB 1.952 41.073 39.000 0.201 0.000 1.245 545 F HN 0.239 nan 8.300 nan 0.000 0.477 546 K N 0.060 120.653 120.400 0.320 0.000 2.361 546 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 546 K C -0.026 176.716 176.600 0.236 0.000 1.039 546 K CA 0.529 56.958 56.287 0.237 0.000 1.001 546 K CB 0.268 32.852 32.500 0.141 0.000 0.795 546 K HN 0.621 nan 8.250 nan 0.000 0.495 547 S N -2.020 113.744 115.700 0.107 0.000 2.579 547 S HA 0.537 5.007 4.470 -0.000 0.000 0.272 547 S C 0.489 174.706 174.600 -0.639 0.000 1.141 547 S CA -0.578 57.469 58.200 -0.255 0.000 0.843 547 S CB 1.755 64.876 63.200 -0.132 0.000 1.122 547 S HN -0.031 nan 8.310 nan 0.000 0.468 548 A N 0.907 123.059 122.820 -1.114 0.000 1.972 548 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 548 A C 1.747 179.103 177.584 -0.379 0.000 1.169 548 A CA 1.832 53.384 52.037 -0.809 0.000 0.635 548 A CB -1.104 17.536 19.000 -0.600 0.000 0.810 548 A HN 0.873 nan 8.150 nan 0.000 0.446 549 E N 0.618 120.645 120.200 -0.287 0.000 2.077 549 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 549 E C 1.529 178.013 176.600 -0.193 0.000 0.989 549 E CA 1.375 57.663 56.400 -0.187 0.000 0.800 549 E CB -0.251 29.373 29.700 -0.126 0.000 0.746 549 E HN 0.543 nan 8.360 nan 0.000 0.452 550 D N -0.288 120.004 120.400 -0.180 0.000 2.117 550 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 550 D C 1.991 178.009 176.300 -0.471 0.000 0.987 550 D CA 0.949 54.858 54.000 -0.153 0.000 0.829 550 D CB -0.631 40.199 40.800 0.050 0.000 0.961 550 D HN 0.235 nan 8.370 nan 0.000 0.460 551 c N 0.454 118.648 118.600 -0.676 0.000 2.413 551 c HA -0.090 4.480 4.570 -0.000 0.000 0.276 551 c C 2.818 176.528 174.090 -0.634 0.000 1.236 551 c CA 0.468 56.100 56.329 -1.163 0.000 1.735 551 c CB -1.228 41.001 42.510 -0.470 0.000 2.031 551 c HN 0.283 nan 8.230 nan 0.000 0.474 552 L N 0.252 121.268 121.223 -0.346 0.000 2.093 552 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 552 L C 2.975 179.707 176.870 -0.230 0.000 1.085 552 L CA 1.742 56.449 54.840 -0.222 0.000 0.755 552 L CB -0.781 41.195 42.059 -0.139 0.000 0.904 552 L HN 0.380 nan 8.230 nan 0.000 0.435 553 R N -0.492 119.876 120.500 -0.220 0.000 2.081 553 R HA -0.140 4.199 4.340 -0.000 0.000 0.235 553 R C 2.146 178.355 176.300 -0.152 0.000 1.131 553 R CA 1.951 57.958 56.100 -0.154 0.000 0.960 553 R CB -0.108 30.126 30.300 -0.110 0.000 0.856 553 R HN 0.267 nan 8.270 nan 0.000 0.436 554 T N -1.058 113.374 114.554 -0.202 0.000 2.852 554 T HA -0.053 4.297 4.350 -0.000 0.000 0.256 554 T C 1.694 176.287 174.700 -0.179 0.000 1.038 554 T CA 1.106 63.153 62.100 -0.089 0.000 1.141 554 T CB 0.025 68.958 68.868 0.107 0.000 0.869 554 T HN 0.353 nan 8.240 nan 0.000 0.439 555 c N 1.001 119.388 118.600 -0.355 0.000 2.935 555 c HA 0.456 5.026 4.570 -0.000 0.000 0.308 555 c C 1.775 175.358 174.090 -0.845 0.000 1.263 555 c CA -1.317 54.663 56.329 -0.582 0.000 1.738 555 c CB -0.924 41.236 42.510 -0.583 0.000 2.237 555 c HN 0.615 nan 8.230 nan 0.000 0.600 556 G N 0.298 108.770 108.800 -0.546 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 1.113 175.836 174.900 -0.296 0.000 1.126 556 G CA 0.987 45.875 45.100 -0.353 0.000 0.923 556 G HN 1.276 nan 8.290 nan 0.000 0.439 557 G N 0.618 109.306 108.800 -0.187 0.000 2.141 557 G HA2 0.166 4.126 3.960 -0.000 0.000 0.242 557 G HA3 0.166 4.126 3.960 -0.000 0.000 0.242 557 G C 0.696 175.526 174.900 -0.116 0.000 0.982 557 G CA 0.701 45.749 45.100 -0.087 0.000 0.662 557 G HN 1.884 nan 8.290 nan 0.000 0.527 558 A N 0.000 122.667 122.820 -0.254 0.000 0.000 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 558 A CA 0.000 51.938 52.037 -0.166 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