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 1bzx_1_I DATA FIRST_RESID 501 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.156 176.300 -0.239 0.000 0.893 501 R CA 0.000 55.967 56.100 -0.223 0.000 0.921 501 R CB 0.000 30.151 30.300 -0.249 0.000 0.687 502 P HA 0.026 nan 4.420 nan 0.000 0.266 502 P C -0.298 176.761 177.300 -0.402 0.000 1.195 502 P CA 0.029 62.899 63.100 -0.384 0.000 0.768 502 P CB 0.733 32.044 31.700 -0.647 0.000 0.838 503 D N 1.483 121.781 120.400 -0.170 0.000 2.265 503 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 503 D C 1.547 177.841 176.300 -0.009 0.000 0.977 503 D CA 1.171 55.132 54.000 -0.065 0.000 0.871 503 D CB -0.150 40.656 40.800 0.010 0.000 0.925 503 D HN 0.517 nan 8.370 nan 0.000 0.485 504 F N 0.418 120.396 119.950 0.046 0.000 2.641 504 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 504 F C 1.861 177.726 175.800 0.109 0.000 1.146 504 F CA -0.249 57.783 58.000 0.053 0.000 1.464 504 F CB -1.246 37.772 39.000 0.030 0.000 1.101 504 F HN -0.102 nan 8.300 nan 0.000 0.585 505 c N 0.593 119.095 118.600 -0.163 0.000 2.522 505 c HA 0.115 4.685 4.570 -0.000 0.000 0.271 505 c C 2.183 176.434 174.090 0.269 0.000 1.425 505 c CA 0.088 56.461 56.329 0.073 0.000 1.751 505 c CB -1.458 40.941 42.510 -0.185 0.000 1.775 505 c HN 0.506 nan 8.230 nan 0.000 0.557 506 L N 0.862 122.184 121.223 0.165 0.000 2.585 506 L HA 0.147 4.486 4.340 -0.000 0.000 0.226 506 L C 1.228 178.179 176.870 0.134 0.000 1.113 506 L CA 0.581 55.515 54.840 0.157 0.000 0.876 506 L CB -0.628 41.489 42.059 0.095 0.000 1.072 506 L HN 0.467 nan 8.230 nan 0.000 0.468 507 E N 0.175 120.463 120.200 0.146 0.000 2.366 507 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 507 E C -2.393 174.248 176.600 0.069 0.000 1.051 507 E CA -2.019 54.436 56.400 0.092 0.000 0.884 507 E CB 0.176 29.925 29.700 0.082 0.000 1.006 507 E HN -0.032 nan 8.360 nan 0.000 0.417 508 P HA 0.112 nan 4.420 nan 0.000 0.272 508 P C -2.353 174.804 177.300 -0.237 0.000 1.223 508 P CA -1.036 62.007 63.100 -0.095 0.000 0.784 508 P CB -0.072 31.582 31.700 -0.078 0.000 0.923 509 P HA 0.046 nan 4.420 nan 0.000 0.271 509 P C -1.430 175.571 177.300 -0.498 0.000 1.216 509 P CA 0.181 62.669 63.100 -1.019 0.000 0.776 509 P CB 0.319 30.714 31.700 -2.176 0.000 0.881 510 Y N 1.498 121.547 120.300 -0.419 0.000 2.345 510 Y HA 0.239 4.789 4.550 -0.000 0.000 0.331 510 Y C 1.282 177.307 175.900 0.207 0.000 0.959 510 Y CA -0.107 57.944 58.100 -0.081 0.000 1.204 510 Y CB 1.140 39.577 38.460 -0.038 0.000 1.135 510 Y HN 0.270 nan 8.280 nan 0.000 0.477 511 T N 3.985 118.445 114.554 -0.156 0.000 2.821 511 T HA 0.222 4.572 4.350 -0.000 0.000 0.267 511 T C 0.755 175.253 174.700 -0.336 0.000 1.046 511 T CA 1.516 63.581 62.100 -0.059 0.000 1.139 511 T CB -0.786 68.033 68.868 -0.082 0.000 0.871 511 T HN 1.191 nan 8.240 nan 0.000 0.454 512 G N 1.330 109.543 108.800 -0.977 0.000 2.756 512 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.678 512 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.678 512 G C -1.952 172.749 174.900 -0.330 0.000 1.349 512 G CA -0.277 44.379 45.100 -0.741 0.000 0.847 512 G HN 0.160 nan 8.290 nan 0.000 0.548 513 P HA 0.131 nan 4.420 nan 0.000 0.224 513 P C 1.185 178.421 177.300 -0.107 0.000 1.157 513 P CA 0.880 63.925 63.100 -0.092 0.000 0.799 513 P CB 0.063 31.750 31.700 -0.022 0.000 0.809 514 c N 1.307 119.826 118.600 -0.136 0.000 2.700 514 c HA 0.124 4.694 4.570 -0.000 0.000 0.397 514 c C 1.591 175.585 174.090 -0.160 0.000 1.301 514 c CA 0.030 56.273 56.329 -0.143 0.000 2.219 514 c CB -0.407 42.000 42.510 -0.171 0.000 2.699 514 c HN 0.227 nan 8.230 nan 0.000 0.669 515 K N 1.029 121.352 120.400 -0.128 0.000 2.699 515 K HA 0.342 4.662 4.320 -0.000 0.000 0.210 515 K C 0.362 176.891 176.600 -0.117 0.000 1.076 515 K CA -0.107 56.111 56.287 -0.114 0.000 1.109 515 K CB 0.315 32.768 32.500 -0.080 0.000 0.862 515 K HN 0.739 nan 8.250 nan 0.000 0.470 516 A N 1.465 124.195 122.820 -0.149 0.000 2.259 516 A HA 0.349 4.669 4.320 -0.000 0.000 0.278 516 A C -0.139 177.362 177.584 -0.138 0.000 1.107 516 A CA -0.394 51.561 52.037 -0.136 0.000 0.828 516 A CB 0.420 19.327 19.000 -0.155 0.000 1.111 516 A HN 0.393 nan 8.150 nan 0.000 0.498 517 R N 0.858 121.294 120.500 -0.107 0.000 2.494 517 R HA 0.482 4.822 4.340 -0.000 0.000 0.284 517 R C -1.759 174.488 176.300 -0.087 0.000 1.525 517 R CA -0.117 55.926 56.100 -0.095 0.000 1.460 517 R CB -0.040 30.220 30.300 -0.068 0.000 1.134 517 R HN 0.656 nan 8.270 nan 0.000 0.592 518 I N 5.036 125.544 120.570 -0.104 0.000 2.330 518 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 518 I C 0.120 176.177 176.117 -0.100 0.000 1.001 518 I CA -0.970 60.294 61.300 -0.061 0.000 1.193 518 I CB 1.533 39.529 38.000 -0.007 0.000 1.345 518 I HN 0.330 nan 8.210 nan 0.000 0.461 519 I N 7.050 127.561 120.570 -0.098 0.000 2.452 519 I HA 0.257 4.426 4.170 -0.000 0.000 0.287 519 I C 0.520 176.528 176.117 -0.182 0.000 1.079 519 I CA 0.180 61.380 61.300 -0.167 0.000 1.387 519 I CB -0.217 37.714 38.000 -0.116 0.000 1.404 519 I HN 0.521 nan 8.210 nan 0.000 0.522 520 R N 5.147 125.423 120.500 -0.373 0.000 2.930 520 R HA 0.545 4.885 4.340 -0.000 0.000 0.257 520 R C -1.201 175.037 176.300 -0.102 0.000 1.107 520 R CA -0.945 55.029 56.100 -0.209 0.000 0.999 520 R CB 1.579 31.668 30.300 -0.351 0.000 1.209 520 R HN 0.273 nan 8.270 nan 0.000 0.486 521 Y N 0.341 120.856 120.300 0.357 0.000 2.487 521 Y HA 0.545 5.095 4.550 -0.000 0.000 0.337 521 Y C 0.105 176.506 175.900 0.835 0.000 1.076 521 Y CA -0.707 57.711 58.100 0.530 0.000 1.115 521 Y CB 1.328 39.994 38.460 0.343 0.000 1.235 521 Y HN 0.483 nan 8.280 nan 0.000 0.468 522 F N -0.266 120.073 119.950 0.649 0.000 2.631 522 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 522 F C -2.005 174.048 175.800 0.422 0.000 1.097 522 F CA -1.977 56.328 58.000 0.508 0.000 0.952 522 F CB 0.796 39.838 39.000 0.070 0.000 1.307 522 F HN 0.374 nan 8.300 nan 0.000 0.450 523 Y N 3.335 123.777 120.300 0.236 0.000 2.436 523 Y HA 0.359 4.909 4.550 -0.000 0.000 0.343 523 Y C -0.188 175.673 175.900 -0.065 0.000 1.008 523 Y CA -0.526 57.572 58.100 -0.004 0.000 1.241 523 Y CB 0.354 38.877 38.460 0.105 0.000 1.153 523 Y HN 0.755 nan 8.280 nan 0.000 0.521 524 N N 5.055 123.228 118.700 -0.878 0.000 2.500 524 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 524 N C 0.399 175.455 175.510 -0.756 0.000 1.022 524 N CA 0.430 53.149 53.050 -0.552 0.000 0.935 524 N CB 1.122 39.357 38.487 -0.421 0.000 1.147 524 N HN 0.850 nan 8.380 nan 0.000 0.512 525 A N 4.373 126.911 122.820 -0.470 0.000 1.969 525 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 525 A C 1.917 179.432 177.584 -0.116 0.000 1.169 525 A CA 1.186 53.083 52.037 -0.232 0.000 0.635 525 A CB -0.151 18.906 19.000 0.095 0.000 0.810 525 A HN 0.719 nan 8.150 nan 0.000 0.445 526 K N -0.460 119.888 120.400 -0.087 0.000 2.147 526 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 526 K C 1.859 178.422 176.600 -0.061 0.000 1.049 526 K CA 1.214 57.475 56.287 -0.044 0.000 0.936 526 K CB -0.168 32.321 32.500 -0.017 0.000 0.722 526 K HN 0.440 nan 8.250 nan 0.000 0.446 527 A N 0.069 122.821 122.820 -0.112 0.000 2.252 527 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 527 A C 1.225 178.737 177.584 -0.120 0.000 1.188 527 A CA 0.511 52.489 52.037 -0.098 0.000 0.863 527 A CB 0.194 19.135 19.000 -0.098 0.000 0.893 527 A HN 0.312 nan 8.150 nan 0.000 0.495 528 G N -0.377 108.299 108.800 -0.207 0.000 2.246 528 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.273 528 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.273 528 G C -0.185 174.629 174.900 -0.142 0.000 1.055 528 G CA 0.728 45.739 45.100 -0.148 0.000 0.851 528 G HN 0.524 nan 8.290 nan 0.000 0.500 529 L N -1.353 119.673 121.223 -0.327 0.000 2.371 529 L HA 0.547 4.887 4.340 -0.000 0.000 0.262 529 L C 0.312 177.016 176.870 -0.275 0.000 1.006 529 L CA -1.238 53.490 54.840 -0.186 0.000 0.818 529 L CB 2.315 44.287 42.059 -0.145 0.000 1.354 529 L HN 0.149 nan 8.230 nan 0.000 0.415 530 c N 1.760 120.314 118.600 -0.077 0.000 2.325 530 c HA 0.484 5.054 4.570 -0.000 0.000 0.347 530 c C 0.143 174.208 174.090 -0.042 0.000 1.263 530 c CA -0.338 55.968 56.329 -0.037 0.000 1.806 530 c CB 0.318 42.879 42.510 0.085 0.000 2.405 530 c HN 0.687 nan 8.230 nan 0.000 0.537 531 Q N 1.076 120.716 119.800 -0.267 0.000 2.496 531 Q HA 0.566 4.906 4.340 -0.000 0.000 0.286 531 Q C -0.276 175.720 176.000 -0.007 0.000 1.103 531 Q CA -0.608 55.110 55.803 -0.142 0.000 0.813 531 Q CB 1.914 30.517 28.738 -0.225 0.000 1.444 531 Q HN 0.751 nan 8.270 nan 0.000 0.443 532 T N -1.068 113.479 114.554 -0.011 0.000 2.899 532 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 532 T C -0.458 174.464 174.700 0.369 0.000 1.004 532 T CA -0.507 61.554 62.100 -0.066 0.000 1.043 532 T CB 0.363 69.054 68.868 -0.295 0.000 1.013 532 T HN 0.497 nan 8.240 nan 0.000 0.518 533 F N -1.219 118.780 119.950 0.081 0.000 2.686 533 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 533 F C -1.733 174.077 175.800 0.016 0.000 1.128 533 F CA -1.787 56.242 58.000 0.048 0.000 0.946 533 F CB 0.761 39.722 39.000 -0.066 0.000 1.336 533 F HN 0.430 nan 8.300 nan 0.000 0.457 534 V N 3.214 123.084 119.914 -0.074 0.000 2.385 534 V HA 0.185 4.305 4.120 -0.000 0.000 0.269 534 V C -0.933 175.060 176.094 -0.168 0.000 1.043 534 V CA -0.400 61.798 62.300 -0.170 0.000 0.906 534 V CB 0.381 32.170 31.823 -0.057 0.000 0.995 534 V HN 0.736 nan 8.190 nan 0.000 0.467 535 Y N 3.780 123.806 120.300 -0.456 0.000 2.330 535 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 535 Y C 1.202 177.012 175.900 -0.151 0.000 1.036 535 Y CA -0.863 57.071 58.100 -0.277 0.000 1.125 535 Y CB 1.832 40.077 38.460 -0.358 0.000 1.194 535 Y HN 0.604 nan 8.280 nan 0.000 0.469 536 G N 2.345 110.811 108.800 -0.557 0.000 2.534 536 G HA2 0.230 4.190 3.960 -0.000 0.000 0.217 536 G HA3 0.230 4.190 3.960 -0.000 0.000 0.217 536 G C 1.043 175.538 174.900 -0.675 0.000 1.128 536 G CA 0.490 45.276 45.100 -0.522 0.000 0.784 536 G HN 1.687 nan 8.290 nan 0.000 0.542 537 G N -1.994 106.003 108.800 -1.337 0.000 2.211 537 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.201 537 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.201 537 G C 0.308 174.989 174.900 -0.366 0.000 0.997 537 G CA 0.327 44.982 45.100 -0.742 0.000 0.652 537 G HN 1.567 nan 8.290 nan 0.000 0.500 538 c N -2.165 116.248 118.600 -0.311 0.000 3.170 538 c HA 0.838 5.407 4.570 -0.000 0.000 0.319 538 c C 0.722 174.922 174.090 0.184 0.000 1.260 538 c CA -0.309 56.035 56.329 0.024 0.000 1.374 538 c CB 1.403 43.905 42.510 -0.014 0.000 1.739 538 c HN 1.086 nan 8.230 nan 0.000 0.479 539 R N -0.001 120.631 120.500 0.221 0.000 3.422 539 R HA -0.102 4.238 4.340 -0.000 0.000 0.267 539 R C 0.413 176.943 176.300 0.383 0.000 1.074 539 R CA 0.856 57.110 56.100 0.257 0.000 0.718 539 R CB -1.888 28.570 30.300 0.263 0.000 1.157 539 R HN 1.432 nan 8.270 nan 0.000 0.440 540 A N 1.165 124.188 122.820 0.338 0.000 2.445 540 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 540 A C 0.687 178.303 177.584 0.052 0.000 1.075 540 A CA 0.243 52.378 52.037 0.164 0.000 0.777 540 A CB 0.481 19.352 19.000 -0.214 0.000 1.013 540 A HN 0.309 nan 8.150 nan 0.000 0.493 541 K N 0.353 120.768 120.400 0.026 0.000 2.526 541 K HA 0.352 4.672 4.320 -0.000 0.000 0.256 541 K C 1.080 177.554 176.600 -0.209 0.000 1.035 541 K CA -0.808 55.421 56.287 -0.097 0.000 1.011 541 K CB 0.673 33.111 32.500 -0.104 0.000 1.343 541 K HN 0.662 nan 8.250 nan 0.000 0.510 542 R N 0.513 120.837 120.500 -0.295 0.000 2.119 542 R HA -0.040 4.300 4.340 -0.000 0.000 0.222 542 R C 0.722 176.721 176.300 -0.501 0.000 1.088 542 R CA 0.611 56.376 56.100 -0.558 0.000 0.984 542 R CB -0.189 29.499 30.300 -1.021 0.000 0.884 542 R HN 0.364 nan 8.270 nan 0.000 0.447 543 N N 2.065 120.685 118.700 -0.132 0.000 3.178 543 N HA -0.045 4.695 4.740 -0.000 0.000 0.300 543 N C -1.342 174.097 175.510 -0.118 0.000 1.242 543 N CA 0.174 53.252 53.050 0.046 0.000 1.192 543 N CB -0.344 38.318 38.487 0.293 0.000 1.463 543 N HN 0.073 nan 8.380 nan 0.000 0.539 544 N N 2.312 120.712 118.700 -0.502 0.000 2.599 544 N HA 0.184 4.924 4.740 -0.000 0.000 0.283 544 N C -1.873 173.360 175.510 -0.462 0.000 1.160 544 N CA -0.250 52.696 53.050 -0.174 0.000 0.869 544 N CB 0.186 38.573 38.487 -0.167 0.000 1.448 544 N HN -0.031 nan 8.380 nan 0.000 0.535 545 F N 1.453 121.569 119.950 0.276 0.000 2.561 545 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 545 F C 1.711 177.639 175.800 0.214 0.000 1.065 545 F CA -0.818 57.303 58.000 0.202 0.000 0.934 545 F CB 1.932 41.056 39.000 0.207 0.000 1.215 545 F HN 0.188 nan 8.300 nan 0.000 0.471 546 K N 0.265 120.856 120.400 0.318 0.000 2.366 546 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 546 K C 0.023 176.754 176.600 0.219 0.000 1.044 546 K CA 0.681 57.106 56.287 0.229 0.000 0.973 546 K CB 0.087 32.670 32.500 0.138 0.000 0.767 546 K HN 0.671 nan 8.250 nan 0.000 0.475 547 S N -2.118 113.654 115.700 0.120 0.000 2.596 547 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 547 S C 0.473 174.748 174.600 -0.540 0.000 1.155 547 S CA -0.567 57.506 58.200 -0.212 0.000 0.827 547 S CB 1.726 64.854 63.200 -0.120 0.000 1.130 547 S HN -0.032 nan 8.310 nan 0.000 0.467 548 A N 0.694 122.914 122.820 -1.000 0.000 1.933 548 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 548 A C 1.934 179.300 177.584 -0.363 0.000 1.175 548 A CA 1.839 53.414 52.037 -0.769 0.000 0.628 548 A CB -1.105 17.533 19.000 -0.603 0.000 0.814 548 A HN 0.983 nan 8.150 nan 0.000 0.444 549 E N -0.048 119.988 120.200 -0.273 0.000 2.051 549 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 549 E C 1.385 177.871 176.600 -0.189 0.000 0.991 549 E CA 1.563 57.855 56.400 -0.181 0.000 0.799 549 E CB -0.157 29.470 29.700 -0.122 0.000 0.748 549 E HN 0.577 nan 8.360 nan 0.000 0.449 550 D N 0.035 120.331 120.400 -0.173 0.000 2.104 550 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 550 D C 2.011 178.024 176.300 -0.478 0.000 0.994 550 D CA 1.320 55.227 54.000 -0.155 0.000 0.830 550 D CB -0.668 40.163 40.800 0.051 0.000 0.959 550 D HN 0.258 nan 8.370 nan 0.000 0.452 551 c N 0.332 118.512 118.600 -0.700 0.000 2.413 551 c HA -0.163 4.407 4.570 -0.000 0.000 0.276 551 c C 2.507 176.219 174.090 -0.630 0.000 1.236 551 c CA 0.696 56.308 56.329 -1.194 0.000 1.735 551 c CB -0.892 41.327 42.510 -0.484 0.000 2.031 551 c HN 0.260 nan 8.230 nan 0.000 0.474 552 M N 0.295 119.683 119.600 -0.353 0.000 2.099 552 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 552 M C 2.328 178.494 176.300 -0.223 0.000 1.067 552 M CA 1.592 56.756 55.300 -0.227 0.000 1.124 552 M CB -1.350 31.159 32.600 -0.153 0.000 1.353 552 M HN 0.459 nan 8.290 nan 0.000 0.410 553 R N -0.883 119.494 120.500 -0.205 0.000 2.120 553 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 553 R C 2.065 178.271 176.300 -0.155 0.000 1.123 553 R CA 1.704 57.716 56.100 -0.147 0.000 0.975 553 R CB -0.443 29.796 30.300 -0.102 0.000 0.866 553 R HN 0.413 nan 8.270 nan 0.000 0.446 554 T N -0.710 113.713 114.554 -0.219 0.000 2.866 554 T HA -0.034 4.316 4.350 -0.000 0.000 0.250 554 T C 1.846 176.405 174.700 -0.235 0.000 1.033 554 T CA 0.791 62.803 62.100 -0.146 0.000 1.145 554 T CB 0.033 68.904 68.868 0.005 0.000 0.866 554 T HN 0.300 nan 8.240 nan 0.000 0.434 555 c N 1.344 119.719 118.600 -0.376 0.000 3.065 555 c HA 0.399 4.969 4.570 -0.000 0.000 0.285 555 c C 2.910 176.548 174.090 -0.753 0.000 1.257 555 c CA -0.674 55.311 56.329 -0.573 0.000 1.691 555 c CB -1.087 41.082 42.510 -0.568 0.000 2.089 555 c HN 0.711 nan 8.230 nan 0.000 0.630 556 G N 1.125 109.649 108.800 -0.460 0.000 2.626 556 G HA2 0.230 4.190 3.960 -0.000 0.000 0.224 556 G HA3 0.230 4.190 3.960 -0.000 0.000 0.224 556 G C 0.773 175.522 174.900 -0.253 0.000 1.095 556 G CA 1.753 46.676 45.100 -0.296 0.000 0.738 556 G HN 0.782 nan 8.290 nan 0.000 0.600 557 G N -2.401 106.239 108.800 -0.267 0.000 2.393 557 G HA2 0.699 4.659 3.960 -0.000 0.000 0.264 557 G HA3 0.699 4.659 3.960 -0.000 0.000 0.264 557 G C -1.223 173.585 174.900 -0.153 0.000 1.221 557 G CA 0.319 45.313 45.100 -0.177 0.000 0.912 557 G HN 1.348 nan 8.290 nan 0.000 0.483 558 A N 0.000 122.760 122.820 -0.100 0.000 2.254 558 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 558 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 558 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 558 A HN 0.000 nan 8.150 nan 0.000 0.486