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 1ejm_1_F DATA FIRST_RESID 501 DATA SEQUENCE RPDFcLEPPY TGPcRLRIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 0.000 176.159 176.300 -0.235 0.000 0.893 501 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 501 R CB 0.000 30.166 30.300 -0.224 0.000 0.687 502 P HA 0.108 nan 4.420 nan 0.000 0.266 502 P C -0.217 176.839 177.300 -0.406 0.000 1.195 502 P CA -0.270 62.570 63.100 -0.433 0.000 0.768 502 P CB 0.707 31.888 31.700 -0.864 0.000 0.838 503 D N 1.105 121.390 120.400 -0.191 0.000 2.182 503 D HA -0.148 4.492 4.640 0.000 0.000 0.201 503 D C 1.486 177.774 176.300 -0.020 0.000 0.986 503 D CA 1.120 55.076 54.000 -0.073 0.000 0.847 503 D CB -0.461 40.342 40.800 0.005 0.000 0.942 503 D HN 0.522 nan 8.370 nan 0.000 0.467 504 F N -0.164 119.811 119.950 0.043 0.000 2.408 504 F HA -0.056 4.471 4.527 0.000 0.000 0.300 504 F C 1.877 177.738 175.800 0.103 0.000 1.090 504 F CA -0.129 57.901 58.000 0.051 0.000 1.427 504 F CB -1.314 37.705 39.000 0.031 0.000 1.070 504 F HN -0.076 nan 8.300 nan 0.000 0.549 505 c N 1.207 119.720 118.600 -0.146 0.000 2.456 505 c HA 0.069 4.639 4.570 0.000 0.000 0.279 505 c C 2.554 176.799 174.090 0.260 0.000 1.427 505 c CA 0.430 56.808 56.329 0.081 0.000 1.778 505 c CB -1.548 40.843 42.510 -0.199 0.000 1.842 505 c HN 0.595 nan 8.230 nan 0.000 0.531 506 L N 0.084 121.403 121.223 0.161 0.000 2.567 506 L HA 0.131 4.471 4.340 0.000 0.000 0.225 506 L C 0.692 177.647 176.870 0.142 0.000 1.119 506 L CA 0.424 55.360 54.840 0.160 0.000 0.871 506 L CB -0.372 41.744 42.059 0.094 0.000 1.036 506 L HN 0.408 nan 8.230 nan 0.000 0.459 507 E N 2.441 122.735 120.200 0.157 0.000 2.354 507 E HA 0.170 4.520 4.350 0.000 0.000 0.269 507 E C -2.106 174.544 176.600 0.082 0.000 1.036 507 E CA -2.017 54.446 56.400 0.104 0.000 0.876 507 E CB 0.385 30.144 29.700 0.098 0.000 1.009 507 E HN -0.027 nan 8.360 nan 0.000 0.416 508 P HA 0.052 nan 4.420 nan 0.000 0.269 508 P C -2.446 174.721 177.300 -0.223 0.000 1.215 508 P CA -1.184 61.864 63.100 -0.087 0.000 0.780 508 P CB -0.284 31.368 31.700 -0.079 0.000 0.898 509 P HA 0.032 nan 4.420 nan 0.000 0.268 509 P C -1.151 175.834 177.300 -0.525 0.000 1.204 509 P CA 0.320 62.830 63.100 -0.984 0.000 0.768 509 P CB 0.204 30.616 31.700 -2.147 0.000 0.842 510 Y N 2.207 122.255 120.300 -0.419 0.000 2.417 510 Y HA 0.173 4.723 4.550 0.000 0.000 0.336 510 Y C 1.418 177.447 175.900 0.214 0.000 0.961 510 Y CA -0.114 57.939 58.100 -0.079 0.000 1.215 510 Y CB 1.067 39.510 38.460 -0.029 0.000 1.120 510 Y HN 0.291 nan 8.280 nan 0.000 0.499 511 T N 4.022 118.491 114.554 -0.142 0.000 2.777 511 T HA 0.157 4.507 4.350 0.000 0.000 0.266 511 T C 0.732 175.255 174.700 -0.294 0.000 1.040 511 T CA 1.456 63.544 62.100 -0.021 0.000 1.141 511 T CB -0.686 68.143 68.868 -0.064 0.000 0.868 511 T HN 1.129 nan 8.240 nan 0.000 0.444 512 G N 1.303 109.548 108.800 -0.925 0.000 2.746 512 G HA2 -0.115 3.845 3.960 0.000 0.000 0.685 512 G HA3 -0.115 3.845 3.960 0.000 0.000 0.685 512 G C -1.949 172.756 174.900 -0.326 0.000 1.350 512 G CA -0.304 44.368 45.100 -0.713 0.000 0.837 512 G HN 0.150 nan 8.290 nan 0.000 0.564 513 P HA 0.105 nan 4.420 nan 0.000 0.222 513 P C 1.191 178.429 177.300 -0.105 0.000 1.153 513 P CA 0.940 63.985 63.100 -0.091 0.000 0.798 513 P CB 0.053 31.741 31.700 -0.019 0.000 0.796 514 c N 1.026 119.544 118.600 -0.137 0.000 2.700 514 c HA 0.177 4.747 4.570 0.000 0.000 0.397 514 c C 1.763 175.756 174.090 -0.162 0.000 1.301 514 c CA -0.236 56.006 56.329 -0.145 0.000 2.219 514 c CB -0.600 41.805 42.510 -0.176 0.000 2.699 514 c HN 0.248 nan 8.230 nan 0.000 0.669 515 R N 0.813 121.236 120.500 -0.129 0.000 2.696 515 R HA 0.237 4.577 4.340 0.000 0.000 0.355 515 R C -0.309 175.924 176.300 -0.113 0.000 1.138 515 R CA -0.359 55.672 56.100 -0.114 0.000 1.059 515 R CB -0.136 30.117 30.300 -0.080 0.000 1.380 515 R HN 0.579 nan 8.270 nan 0.000 0.578 516 L N -2.292 118.843 121.223 -0.146 0.000 2.472 516 L HA 0.545 4.885 4.340 0.000 0.000 0.256 516 L C 0.098 176.890 176.870 -0.130 0.000 1.111 516 L CA -0.656 54.109 54.840 -0.124 0.000 0.800 516 L CB 0.328 42.310 42.059 -0.128 0.000 1.286 516 L HN -0.165 nan 8.230 nan 0.000 0.479 517 R N 1.314 121.754 120.500 -0.099 0.000 2.472 517 R HA 0.577 4.917 4.340 0.000 0.000 0.294 517 R C -2.043 174.210 176.300 -0.077 0.000 1.243 517 R CA -0.423 55.623 56.100 -0.089 0.000 1.023 517 R CB 0.597 30.859 30.300 -0.063 0.000 1.157 517 R HN 0.816 nan 8.270 nan 0.000 0.530 518 I N 4.627 125.144 120.570 -0.089 0.000 2.608 518 I HA 0.395 4.565 4.170 0.000 0.000 0.295 518 I C -0.596 175.463 176.117 -0.097 0.000 1.049 518 I CA -1.113 60.152 61.300 -0.058 0.000 1.063 518 I CB 1.642 39.634 38.000 -0.013 0.000 1.248 518 I HN 0.386 nan 8.210 nan 0.000 0.424 519 I N 7.148 127.660 120.570 -0.096 0.000 2.416 519 I HA 0.387 4.557 4.170 0.000 0.000 0.288 519 I C 0.395 176.398 176.117 -0.189 0.000 1.051 519 I CA -0.174 61.022 61.300 -0.175 0.000 1.375 519 I CB -0.002 37.920 38.000 -0.129 0.000 1.407 519 I HN 0.472 nan 8.210 nan 0.000 0.516 520 R N 4.876 125.135 120.500 -0.403 0.000 2.930 520 R HA 0.546 4.886 4.340 0.000 0.000 0.257 520 R C -1.283 174.965 176.300 -0.086 0.000 1.107 520 R CA -0.935 55.026 56.100 -0.232 0.000 0.999 520 R CB 1.718 31.756 30.300 -0.435 0.000 1.209 520 R HN 0.296 nan 8.270 nan 0.000 0.486 521 Y N 0.326 120.828 120.300 0.338 0.000 2.487 521 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 521 Y C 0.097 176.499 175.900 0.837 0.000 1.076 521 Y CA -0.725 57.690 58.100 0.526 0.000 1.115 521 Y CB 1.440 40.094 38.460 0.324 0.000 1.235 521 Y HN 0.501 nan 8.280 nan 0.000 0.468 522 F N -0.186 120.148 119.950 0.641 0.000 2.626 522 F HA 0.544 5.071 4.527 0.000 0.000 0.311 522 F C -1.953 174.082 175.800 0.392 0.000 1.088 522 F CA -1.848 56.454 58.000 0.502 0.000 0.949 522 F CB 1.153 40.225 39.000 0.120 0.000 1.322 522 F HN 0.439 nan 8.300 nan 0.000 0.461 523 Y N 3.188 123.578 120.300 0.149 0.000 2.365 523 Y HA 0.322 4.872 4.550 0.000 0.000 0.340 523 Y C -0.209 175.625 175.900 -0.110 0.000 1.016 523 Y CA -0.338 57.718 58.100 -0.073 0.000 1.196 523 Y CB 0.491 38.978 38.460 0.045 0.000 1.167 523 Y HN 0.763 nan 8.280 nan 0.000 0.509 524 N N 5.287 123.495 118.700 -0.821 0.000 2.558 524 N HA 0.171 4.911 4.740 0.000 0.000 0.233 524 N C 0.430 175.535 175.510 -0.675 0.000 1.038 524 N CA 0.414 53.173 53.050 -0.485 0.000 0.934 524 N CB 1.211 39.458 38.487 -0.400 0.000 1.175 524 N HN 0.914 nan 8.380 nan 0.000 0.512 525 A N 4.358 126.929 122.820 -0.415 0.000 1.978 525 A HA -0.154 4.166 4.320 0.000 0.000 0.220 525 A C 1.923 179.421 177.584 -0.144 0.000 1.170 525 A CA 1.353 53.246 52.037 -0.239 0.000 0.636 525 A CB -0.161 18.889 19.000 0.085 0.000 0.810 525 A HN 0.728 nan 8.150 nan 0.000 0.448 526 K N -0.663 119.674 120.400 -0.105 0.000 2.217 526 K HA 0.060 4.380 4.320 0.000 0.000 0.202 526 K C 1.890 178.440 176.600 -0.083 0.000 1.051 526 K CA 1.023 57.274 56.287 -0.059 0.000 0.952 526 K CB -0.143 32.343 32.500 -0.025 0.000 0.736 526 K HN 0.441 nan 8.250 nan 0.000 0.453 527 A N 0.218 122.949 122.820 -0.147 0.000 2.220 527 A HA 0.256 4.576 4.320 0.000 0.000 0.211 527 A C 1.372 178.861 177.584 -0.158 0.000 1.176 527 A CA 0.572 52.529 52.037 -0.133 0.000 0.834 527 A CB 0.017 18.936 19.000 -0.135 0.000 0.868 527 A HN 0.323 nan 8.150 nan 0.000 0.488 528 G N -0.719 107.926 108.800 -0.259 0.000 2.225 528 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 528 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 528 G C -0.090 174.724 174.900 -0.144 0.000 1.024 528 G CA 0.851 45.852 45.100 -0.165 0.000 0.784 528 G HN 0.540 nan 8.290 nan 0.000 0.507 529 L N -1.432 119.594 121.223 -0.328 0.000 2.393 529 L HA 0.545 4.885 4.340 0.000 0.000 0.260 529 L C 0.265 176.976 176.870 -0.266 0.000 1.002 529 L CA -1.280 53.453 54.840 -0.179 0.000 0.818 529 L CB 2.250 44.234 42.059 -0.125 0.000 1.369 529 L HN 0.110 nan 8.230 nan 0.000 0.412 530 c N 1.500 120.050 118.600 -0.083 0.000 2.347 530 c HA 0.506 5.076 4.570 0.000 0.000 0.353 530 c C 0.177 174.235 174.090 -0.054 0.000 1.273 530 c CA -0.353 55.938 56.329 -0.064 0.000 1.861 530 c CB 0.449 42.999 42.510 0.066 0.000 2.420 530 c HN 0.691 nan 8.230 nan 0.000 0.542 531 Q N 0.812 120.457 119.800 -0.259 0.000 2.552 531 Q HA 0.596 4.936 4.340 0.000 0.000 0.289 531 Q C -0.289 175.717 176.000 0.010 0.000 1.097 531 Q CA -0.625 55.103 55.803 -0.126 0.000 0.812 531 Q CB 1.847 30.461 28.738 -0.207 0.000 1.460 531 Q HN 0.769 nan 8.270 nan 0.000 0.452 532 T N -1.313 113.242 114.554 0.002 0.000 2.918 532 T HA 0.748 5.098 4.350 0.000 0.000 0.283 532 T C -0.488 174.430 174.700 0.364 0.000 1.001 532 T CA -0.547 61.516 62.100 -0.062 0.000 1.041 532 T CB 0.465 69.142 68.868 -0.318 0.000 1.028 532 T HN 0.531 nan 8.240 nan 0.000 0.511 533 F N -1.173 118.820 119.950 0.072 0.000 2.711 533 F HA 0.704 5.231 4.527 0.000 0.000 0.313 533 F C -1.817 173.990 175.800 0.012 0.000 1.141 533 F CA -1.683 56.338 58.000 0.035 0.000 0.941 533 F CB 0.921 39.876 39.000 -0.076 0.000 1.349 533 F HN 0.436 nan 8.300 nan 0.000 0.464 534 V N 3.112 123.015 119.914 -0.019 0.000 2.385 534 V HA 0.175 4.295 4.120 0.000 0.000 0.269 534 V C -0.913 175.103 176.094 -0.130 0.000 1.043 534 V CA -0.430 61.785 62.300 -0.141 0.000 0.906 534 V CB 0.504 32.306 31.823 -0.035 0.000 0.995 534 V HN 0.703 nan 8.190 nan 0.000 0.467 535 Y N 3.790 123.819 120.300 -0.450 0.000 2.308 535 Y HA 0.580 5.130 4.550 0.000 0.000 0.329 535 Y C 1.208 177.024 175.900 -0.139 0.000 1.111 535 Y CA -0.865 57.075 58.100 -0.266 0.000 1.179 535 Y CB 1.822 40.081 38.460 -0.335 0.000 1.201 535 Y HN 0.599 nan 8.280 nan 0.000 0.483 536 G N 2.062 110.561 108.800 -0.501 0.000 2.650 536 G HA2 0.280 4.240 3.960 0.000 0.000 0.214 536 G HA3 0.280 4.240 3.960 0.000 0.000 0.214 536 G C 1.007 175.495 174.900 -0.686 0.000 1.136 536 G CA 0.429 45.232 45.100 -0.495 0.000 0.789 536 G HN 1.596 nan 8.290 nan 0.000 0.536 537 G N -1.799 106.146 108.800 -1.426 0.000 2.253 537 G HA2 -0.148 3.812 3.960 0.000 0.000 0.209 537 G HA3 -0.148 3.812 3.960 0.000 0.000 0.209 537 G C 0.354 174.962 174.900 -0.485 0.000 0.997 537 G CA 0.328 44.907 45.100 -0.867 0.000 0.640 537 G HN 1.560 nan 8.290 nan 0.000 0.496 538 c N -2.126 116.240 118.600 -0.391 0.000 3.288 538 c HA 0.827 5.397 4.570 0.000 0.000 0.318 538 c C 0.789 174.994 174.090 0.192 0.000 1.356 538 c CA -0.129 56.215 56.329 0.024 0.000 1.359 538 c CB 1.263 43.761 42.510 -0.020 0.000 1.688 538 c HN 1.141 nan 8.230 nan 0.000 0.467 539 R N -0.079 120.547 120.500 0.210 0.000 3.422 539 R HA -0.097 4.243 4.340 0.000 0.000 0.267 539 R C 0.498 177.000 176.300 0.336 0.000 1.074 539 R CA 0.814 57.048 56.100 0.223 0.000 0.718 539 R CB -1.986 28.438 30.300 0.206 0.000 1.157 539 R HN 1.456 nan 8.270 nan 0.000 0.440 540 A N 1.087 124.099 122.820 0.320 0.000 2.466 540 A HA 0.255 4.575 4.320 0.000 0.000 0.238 540 A C 0.684 178.314 177.584 0.077 0.000 1.074 540 A CA 0.331 52.502 52.037 0.224 0.000 0.774 540 A CB 0.438 19.366 19.000 -0.121 0.000 1.015 540 A HN 0.319 nan 8.150 nan 0.000 0.498 541 K N -0.105 120.327 120.400 0.052 0.000 2.419 541 K HA 0.350 4.670 4.320 0.000 0.000 0.246 541 K C 1.056 177.530 176.600 -0.210 0.000 1.037 541 K CA -0.726 55.497 56.287 -0.108 0.000 0.982 541 K CB 0.718 33.144 32.500 -0.123 0.000 1.283 541 K HN 0.650 nan 8.250 nan 0.000 0.500 542 R N 0.399 120.699 120.500 -0.334 0.000 2.153 542 R HA -0.041 4.299 4.340 0.000 0.000 0.218 542 R C 0.667 176.679 176.300 -0.481 0.000 1.072 542 R CA 0.564 56.285 56.100 -0.631 0.000 0.990 542 R CB -0.154 29.336 30.300 -1.350 0.000 0.889 542 R HN 0.333 nan 8.270 nan 0.000 0.452 543 N N 1.976 120.631 118.700 -0.075 0.000 3.178 543 N HA -0.036 4.704 4.740 0.000 0.000 0.300 543 N C -1.364 174.163 175.510 0.028 0.000 1.242 543 N CA 0.129 53.297 53.050 0.196 0.000 1.192 543 N CB -0.278 38.430 38.487 0.369 0.000 1.463 543 N HN 0.083 nan 8.380 nan 0.000 0.539 544 N N 2.291 120.748 118.700 -0.405 0.000 2.572 544 N HA 0.219 4.959 4.740 0.000 0.000 0.287 544 N C -1.818 173.364 175.510 -0.546 0.000 1.136 544 N CA -0.203 52.752 53.050 -0.158 0.000 0.900 544 N CB 0.372 38.749 38.487 -0.183 0.000 1.484 544 N HN -0.034 nan 8.380 nan 0.000 0.526 545 F N 1.208 121.319 119.950 0.268 0.000 2.593 545 F HA 0.493 5.020 4.527 0.000 0.000 0.320 545 F C 1.584 177.504 175.800 0.201 0.000 1.060 545 F CA -0.785 57.328 58.000 0.189 0.000 0.940 545 F CB 1.901 41.015 39.000 0.191 0.000 1.268 545 F HN 0.221 nan 8.300 nan 0.000 0.475 546 K N 0.122 120.707 120.400 0.308 0.000 2.426 546 K HA 0.157 4.477 4.320 0.000 0.000 0.193 546 K C -0.180 176.536 176.600 0.193 0.000 1.028 546 K CA 0.431 56.852 56.287 0.224 0.000 1.047 546 K CB 0.247 32.825 32.500 0.130 0.000 0.821 546 K HN 0.619 nan 8.250 nan 0.000 0.513 547 S N -2.068 113.664 115.700 0.054 0.000 2.570 547 S HA 0.509 4.979 4.470 0.000 0.000 0.270 547 S C 0.468 174.639 174.600 -0.716 0.000 1.149 547 S CA -0.597 57.377 58.200 -0.376 0.000 0.837 547 S CB 1.709 64.798 63.200 -0.186 0.000 1.124 547 S HN -0.035 nan 8.310 nan 0.000 0.465 548 A N 0.860 122.972 122.820 -1.179 0.000 1.972 548 A HA -0.056 4.264 4.320 0.000 0.000 0.219 548 A C 1.928 179.304 177.584 -0.346 0.000 1.169 548 A CA 1.853 53.457 52.037 -0.722 0.000 0.635 548 A CB -1.044 17.677 19.000 -0.465 0.000 0.810 548 A HN 0.975 nan 8.150 nan 0.000 0.446 549 E N -0.102 119.927 120.200 -0.284 0.000 2.051 549 E HA -0.234 4.116 4.350 0.000 0.000 0.192 549 E C 1.209 177.700 176.600 -0.182 0.000 0.991 549 E CA 1.427 57.718 56.400 -0.181 0.000 0.799 549 E CB -0.135 29.488 29.700 -0.128 0.000 0.748 549 E HN 0.565 nan 8.360 nan 0.000 0.449 550 D N 0.307 120.607 120.400 -0.167 0.000 2.144 550 D HA -0.159 4.481 4.640 0.000 0.000 0.200 550 D C 2.064 178.097 176.300 -0.446 0.000 0.978 550 D CA 0.945 54.860 54.000 -0.141 0.000 0.833 550 D CB -0.668 40.166 40.800 0.057 0.000 0.961 550 D HN 0.270 nan 8.370 nan 0.000 0.470 551 c N 0.695 118.902 118.600 -0.656 0.000 2.432 551 c HA -0.085 4.485 4.570 0.000 0.000 0.277 551 c C 2.838 176.547 174.090 -0.635 0.000 1.249 551 c CA 0.381 55.994 56.329 -1.193 0.000 1.725 551 c CB -1.247 40.968 42.510 -0.492 0.000 2.028 551 c HN 0.269 nan 8.230 nan 0.000 0.477 552 L N 0.517 121.537 121.223 -0.339 0.000 2.046 552 L HA -0.125 4.215 4.340 0.000 0.000 0.208 552 L C 3.003 179.738 176.870 -0.225 0.000 1.077 552 L CA 2.014 56.724 54.840 -0.216 0.000 0.747 552 L CB -0.813 41.166 42.059 -0.134 0.000 0.896 552 L HN 0.418 nan 8.230 nan 0.000 0.432 553 R N -0.449 119.926 120.500 -0.209 0.000 2.105 553 R HA -0.161 4.179 4.340 0.000 0.000 0.239 553 R C 2.013 178.222 176.300 -0.151 0.000 1.135 553 R CA 2.052 58.063 56.100 -0.148 0.000 0.967 553 R CB -0.164 30.074 30.300 -0.104 0.000 0.861 553 R HN 0.274 nan 8.270 nan 0.000 0.442 554 T N -1.136 113.295 114.554 -0.206 0.000 2.939 554 T HA -0.009 4.341 4.350 0.000 0.000 0.254 554 T C 1.561 176.142 174.700 -0.199 0.000 1.041 554 T CA 0.982 63.015 62.100 -0.111 0.000 1.142 554 T CB 0.124 69.038 68.868 0.076 0.000 0.874 554 T HN 0.348 nan 8.240 nan 0.000 0.452 555 c N 1.168 119.558 118.600 -0.350 0.000 3.228 555 c HA 0.425 4.995 4.570 0.000 0.000 0.290 555 c C 2.779 176.401 174.090 -0.780 0.000 1.301 555 c CA -0.737 55.260 56.329 -0.553 0.000 1.703 555 c CB -0.872 41.307 42.510 -0.553 0.000 2.141 555 c HN 0.677 nan 8.230 nan 0.000 0.656 556 G N 1.120 109.643 108.800 -0.462 0.000 2.402 556 G HA2 0.184 4.144 3.960 0.000 0.000 0.216 556 G HA3 0.184 4.144 3.960 0.000 0.000 0.216 556 G C 0.958 175.718 174.900 -0.234 0.000 1.162 556 G CA 0.962 45.876 45.100 -0.310 0.000 0.777 556 G HN 0.601 nan 8.290 nan 0.000 0.539 557 G N 0.363 109.040 108.800 -0.206 0.000 2.441 557 G HA2 0.515 4.475 3.960 0.000 0.000 0.243 557 G HA3 0.515 4.475 3.960 0.000 0.000 0.243 557 G C 0.462 175.277 174.900 -0.142 0.000 1.281 557 G CA 0.292 45.307 45.100 -0.141 0.000 0.854 557 G HN 0.562 nan 8.290 nan 0.000 0.560 558 A N 0.000 122.768 122.820 -0.087 0.000 2.254 558 A HA 0.000 4.320 4.320 0.000 0.000 0.244 558 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 558 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 558 A HN 0.000 nan 8.150 nan 0.000 0.486