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_D 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 0.000 176.141 176.300 -0.265 0.000 0.893 501 R CA 0.000 55.953 56.100 -0.244 0.000 0.921 501 R CB 0.000 30.094 30.300 -0.344 0.000 0.687 502 P HA 0.094 nan 4.420 nan 0.000 0.267 502 P C -0.213 176.818 177.300 -0.447 0.000 1.200 502 P CA -0.268 62.545 63.100 -0.478 0.000 0.772 502 P CB 0.539 31.679 31.700 -0.932 0.000 0.855 503 D N 1.001 121.264 120.400 -0.227 0.000 2.218 503 D HA -0.126 4.514 4.640 0.000 0.000 0.204 503 D C 1.576 177.855 176.300 -0.034 0.000 0.976 503 D CA 1.119 55.062 54.000 -0.095 0.000 0.853 503 D CB -0.307 40.488 40.800 -0.010 0.000 0.939 503 D HN 0.497 nan 8.370 nan 0.000 0.481 504 F N 0.256 120.231 119.950 0.042 0.000 2.333 504 F HA -0.066 4.461 4.527 0.000 0.000 0.300 504 F C 2.021 177.884 175.800 0.104 0.000 1.083 504 F CA -0.163 57.868 58.000 0.052 0.000 1.395 504 F CB -1.410 37.609 39.000 0.032 0.000 1.056 504 F HN -0.086 nan 8.300 nan 0.000 0.529 505 c N 1.374 119.898 118.600 -0.127 0.000 2.437 505 c HA 0.015 4.585 4.570 0.000 0.000 0.283 505 c C 2.528 176.775 174.090 0.263 0.000 1.424 505 c CA 0.529 56.919 56.329 0.103 0.000 1.782 505 c CB -1.612 40.786 42.510 -0.186 0.000 1.833 505 c HN 0.586 nan 8.230 nan 0.000 0.532 506 L N 0.167 121.487 121.223 0.162 0.000 2.592 506 L HA 0.141 4.481 4.340 0.000 0.000 0.227 506 L C 0.659 177.618 176.870 0.147 0.000 1.127 506 L CA 0.366 55.305 54.840 0.165 0.000 0.884 506 L CB -0.424 41.693 42.059 0.097 0.000 1.065 506 L HN 0.422 nan 8.230 nan 0.000 0.457 507 E N 1.374 121.672 120.200 0.165 0.000 2.331 507 E HA 0.226 4.576 4.350 0.000 0.000 0.272 507 E C -2.220 174.430 176.600 0.084 0.000 1.036 507 E CA -2.129 54.337 56.400 0.110 0.000 0.864 507 E CB 0.327 30.090 29.700 0.104 0.000 1.035 507 E HN -0.070 nan 8.360 nan 0.000 0.408 508 P HA 0.040 nan 4.420 nan 0.000 0.269 508 P C -2.375 174.796 177.300 -0.215 0.000 1.209 508 P CA -0.929 62.120 63.100 -0.085 0.000 0.776 508 P CB -0.175 31.486 31.700 -0.065 0.000 0.876 509 P HA -0.026 nan 4.420 nan 0.000 0.268 509 P C -1.297 175.741 177.300 -0.436 0.000 1.204 509 P CA 0.334 62.872 63.100 -0.937 0.000 0.768 509 P CB 0.289 30.714 31.700 -2.125 0.000 0.842 510 Y N 1.931 122.039 120.300 -0.321 0.000 2.356 510 Y HA 0.177 4.727 4.550 0.000 0.000 0.334 510 Y C 1.415 177.477 175.900 0.270 0.000 0.958 510 Y CA -0.155 57.934 58.100 -0.017 0.000 1.196 510 Y CB 1.128 39.593 38.460 0.009 0.000 1.137 510 Y HN 0.286 nan 8.280 nan 0.000 0.485 511 T N 4.098 118.587 114.554 -0.109 0.000 2.821 511 T HA 0.158 4.508 4.350 0.000 0.000 0.267 511 T C 0.742 175.241 174.700 -0.334 0.000 1.046 511 T CA 1.446 63.527 62.100 -0.032 0.000 1.139 511 T CB -0.674 68.149 68.868 -0.075 0.000 0.871 511 T HN 1.136 nan 8.240 nan 0.000 0.454 512 G N 1.315 109.515 108.800 -1.001 0.000 2.756 512 G HA2 -0.126 3.834 3.960 0.000 0.000 0.678 512 G HA3 -0.126 3.834 3.960 0.000 0.000 0.678 512 G C -1.964 172.722 174.900 -0.357 0.000 1.349 512 G CA -0.286 44.346 45.100 -0.781 0.000 0.847 512 G HN 0.152 nan 8.290 nan 0.000 0.548 513 P HA 0.128 nan 4.420 nan 0.000 0.224 513 P C 1.146 178.376 177.300 -0.116 0.000 1.157 513 P CA 0.853 63.893 63.100 -0.100 0.000 0.799 513 P CB 0.080 31.766 31.700 -0.023 0.000 0.809 514 c N 1.153 119.662 118.600 -0.151 0.000 2.700 514 c HA 0.183 4.753 4.570 0.000 0.000 0.397 514 c C 1.730 175.715 174.090 -0.175 0.000 1.301 514 c CA -0.250 55.986 56.329 -0.157 0.000 2.219 514 c CB -0.561 41.838 42.510 -0.185 0.000 2.699 514 c HN 0.248 nan 8.230 nan 0.000 0.669 515 R N 0.963 121.380 120.500 -0.137 0.000 2.791 515 R HA 0.236 4.576 4.340 0.000 0.000 0.357 515 R C -0.356 175.873 176.300 -0.118 0.000 1.173 515 R CA -0.369 55.658 56.100 -0.122 0.000 1.060 515 R CB -0.132 30.117 30.300 -0.085 0.000 1.406 515 R HN 0.578 nan 8.270 nan 0.000 0.580 516 L N -2.324 118.808 121.223 -0.152 0.000 2.472 516 L HA 0.553 4.893 4.340 0.000 0.000 0.256 516 L C 0.070 176.859 176.870 -0.135 0.000 1.111 516 L CA -0.691 54.073 54.840 -0.127 0.000 0.800 516 L CB 0.340 42.323 42.059 -0.128 0.000 1.286 516 L HN -0.155 nan 8.230 nan 0.000 0.479 517 R N 1.417 121.855 120.500 -0.103 0.000 2.407 517 R HA 0.576 4.916 4.340 0.000 0.000 0.298 517 R C -2.019 174.232 176.300 -0.082 0.000 1.166 517 R CA -0.432 55.611 56.100 -0.095 0.000 1.006 517 R CB 0.593 30.852 30.300 -0.069 0.000 1.145 517 R HN 0.822 nan 8.270 nan 0.000 0.538 518 I N 4.600 125.114 120.570 -0.094 0.000 2.545 518 I HA 0.450 4.620 4.170 0.000 0.000 0.292 518 I C -0.457 175.598 176.117 -0.103 0.000 1.040 518 I CA -1.024 60.239 61.300 -0.061 0.000 1.068 518 I CB 1.926 39.918 38.000 -0.012 0.000 1.251 518 I HN 0.516 nan 8.210 nan 0.000 0.424 519 I N 7.249 127.758 120.570 -0.103 0.000 2.416 519 I HA 0.353 4.523 4.170 0.000 0.000 0.288 519 I C 0.217 176.217 176.117 -0.194 0.000 1.051 519 I CA -0.416 60.775 61.300 -0.182 0.000 1.375 519 I CB 0.149 38.063 38.000 -0.144 0.000 1.407 519 I HN 0.430 nan 8.210 nan 0.000 0.516 520 R N 4.757 125.030 120.500 -0.379 0.000 2.930 520 R HA 0.569 4.909 4.340 0.000 0.000 0.257 520 R C -1.390 174.892 176.300 -0.031 0.000 1.107 520 R CA -1.103 54.884 56.100 -0.188 0.000 0.999 520 R CB 1.689 31.779 30.300 -0.351 0.000 1.209 520 R HN 0.316 nan 8.270 nan 0.000 0.486 521 Y N 0.203 120.740 120.300 0.395 0.000 2.487 521 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 521 Y C 0.080 176.480 175.900 0.834 0.000 1.076 521 Y CA -0.757 57.672 58.100 0.548 0.000 1.115 521 Y CB 1.463 40.122 38.460 0.331 0.000 1.235 521 Y HN 0.504 nan 8.280 nan 0.000 0.468 522 F N -0.194 120.124 119.950 0.612 0.000 2.613 522 F HA 0.546 5.073 4.527 0.000 0.000 0.310 522 F C -1.996 174.015 175.800 0.352 0.000 1.085 522 F CA -1.822 56.450 58.000 0.453 0.000 0.945 522 F CB 1.165 40.183 39.000 0.030 0.000 1.298 522 F HN 0.436 nan 8.300 nan 0.000 0.455 523 Y N 3.320 123.696 120.300 0.126 0.000 2.404 523 Y HA 0.330 4.880 4.550 0.000 0.000 0.344 523 Y C -0.180 175.648 175.900 -0.119 0.000 0.995 523 Y CA -0.374 57.673 58.100 -0.088 0.000 1.201 523 Y CB 0.449 38.927 38.460 0.031 0.000 1.151 523 Y HN 0.762 nan 8.280 nan 0.000 0.517 524 N N 5.310 123.499 118.700 -0.852 0.000 2.521 524 N HA 0.151 4.891 4.740 0.000 0.000 0.236 524 N C 0.502 175.604 175.510 -0.681 0.000 1.067 524 N CA 0.485 53.231 53.050 -0.507 0.000 0.939 524 N CB 1.220 39.444 38.487 -0.438 0.000 1.201 524 N HN 0.933 nan 8.380 nan 0.000 0.511 525 A N 4.543 127.128 122.820 -0.391 0.000 1.978 525 A HA -0.153 4.167 4.320 0.000 0.000 0.220 525 A C 1.941 179.447 177.584 -0.131 0.000 1.170 525 A CA 1.345 53.259 52.037 -0.205 0.000 0.636 525 A CB -0.169 18.895 19.000 0.107 0.000 0.810 525 A HN 0.724 nan 8.150 nan 0.000 0.448 526 K N -0.713 119.630 120.400 -0.095 0.000 2.211 526 K HA 0.043 4.363 4.320 0.000 0.000 0.203 526 K C 1.801 178.355 176.600 -0.077 0.000 1.050 526 K CA 0.996 57.251 56.287 -0.053 0.000 0.945 526 K CB -0.138 32.351 32.500 -0.020 0.000 0.732 526 K HN 0.455 nan 8.250 nan 0.000 0.451 527 A N 0.132 122.867 122.820 -0.143 0.000 2.252 527 A HA 0.268 4.588 4.320 0.000 0.000 0.213 527 A C 1.302 178.791 177.584 -0.158 0.000 1.188 527 A CA 0.528 52.486 52.037 -0.130 0.000 0.863 527 A CB 0.126 19.046 19.000 -0.134 0.000 0.893 527 A HN 0.306 nan 8.150 nan 0.000 0.495 528 G N -0.555 108.096 108.800 -0.249 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 -0.110 174.691 174.900 -0.165 0.000 1.024 528 G CA 0.886 45.886 45.100 -0.167 0.000 0.784 528 G HN 0.560 nan 8.290 nan 0.000 0.507 529 L N -1.465 119.542 121.223 -0.360 0.000 2.393 529 L HA 0.523 4.863 4.340 0.000 0.000 0.260 529 L C 0.329 177.016 176.870 -0.306 0.000 1.002 529 L CA -1.296 53.417 54.840 -0.211 0.000 0.818 529 L CB 2.194 44.167 42.059 -0.143 0.000 1.369 529 L HN 0.112 nan 8.230 nan 0.000 0.412 530 c N 1.506 120.040 118.600 -0.110 0.000 2.435 530 c HA 0.489 5.059 4.570 0.000 0.000 0.375 530 c C 0.167 174.210 174.090 -0.078 0.000 1.281 530 c CA -0.330 55.946 56.329 -0.089 0.000 1.963 530 c CB 0.408 42.940 42.510 0.038 0.000 2.490 530 c HN 0.682 nan 8.230 nan 0.000 0.557 531 Q N 0.802 120.449 119.800 -0.255 0.000 2.528 531 Q HA 0.578 4.918 4.340 0.000 0.000 0.289 531 Q C -0.399 175.632 176.000 0.051 0.000 1.091 531 Q CA -0.600 55.129 55.803 -0.123 0.000 0.797 531 Q CB 1.964 30.560 28.738 -0.235 0.000 1.466 531 Q HN 0.774 nan 8.270 nan 0.000 0.436 532 T N -1.246 113.331 114.554 0.038 0.000 2.922 532 T HA 0.749 5.099 4.350 0.000 0.000 0.285 532 T C -0.462 174.458 174.700 0.367 0.000 1.005 532 T CA -0.538 61.540 62.100 -0.037 0.000 1.061 532 T CB 0.423 69.104 68.868 -0.311 0.000 1.007 532 T HN 0.530 nan 8.240 nan 0.000 0.502 533 F N -0.999 118.998 119.950 0.080 0.000 2.686 533 F HA 0.707 5.234 4.527 0.000 0.000 0.311 533 F C -1.708 174.103 175.800 0.017 0.000 1.128 533 F CA -1.706 56.322 58.000 0.048 0.000 0.946 533 F CB 0.956 39.928 39.000 -0.047 0.000 1.336 533 F HN 0.429 nan 8.300 nan 0.000 0.457 534 V N 3.122 122.990 119.914 -0.076 0.000 2.408 534 V HA 0.148 4.268 4.120 0.000 0.000 0.267 534 V C -0.942 175.025 176.094 -0.212 0.000 1.047 534 V CA -0.334 61.855 62.300 -0.184 0.000 0.937 534 V CB 0.464 32.252 31.823 -0.057 0.000 0.999 534 V HN 0.692 nan 8.190 nan 0.000 0.472 535 Y N 3.844 123.847 120.300 -0.495 0.000 2.320 535 Y HA 0.590 5.140 4.550 0.000 0.000 0.334 535 Y C 1.179 176.976 175.900 -0.172 0.000 1.055 535 Y CA -0.926 56.980 58.100 -0.323 0.000 1.143 535 Y CB 1.861 40.095 38.460 -0.376 0.000 1.193 535 Y HN 0.596 nan 8.280 nan 0.000 0.477 536 G N 2.149 110.602 108.800 -0.579 0.000 2.650 536 G HA2 0.275 4.235 3.960 0.000 0.000 0.214 536 G HA3 0.275 4.235 3.960 0.000 0.000 0.214 536 G C 1.023 175.511 174.900 -0.687 0.000 1.136 536 G CA 0.441 45.220 45.100 -0.534 0.000 0.789 536 G HN 1.617 nan 8.290 nan 0.000 0.536 537 G N -1.817 106.170 108.800 -1.355 0.000 2.231 537 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 537 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 537 G C 0.362 175.004 174.900 -0.429 0.000 0.996 537 G CA 0.337 44.979 45.100 -0.763 0.000 0.645 537 G HN 1.566 nan 8.290 nan 0.000 0.498 538 c N -2.158 116.207 118.600 -0.392 0.000 3.288 538 c HA 0.824 5.394 4.570 0.000 0.000 0.318 538 c C 0.771 174.967 174.090 0.177 0.000 1.356 538 c CA -0.179 56.156 56.329 0.011 0.000 1.359 538 c CB 1.243 43.738 42.510 -0.024 0.000 1.688 538 c HN 1.149 nan 8.230 nan 0.000 0.467 539 R N -0.077 120.547 120.500 0.207 0.000 3.333 539 R HA -0.085 4.255 4.340 0.000 0.000 0.256 539 R C 0.462 176.975 176.300 0.354 0.000 1.010 539 R CA 0.821 57.058 56.100 0.229 0.000 0.680 539 R CB -1.977 28.450 30.300 0.212 0.000 1.102 539 R HN 1.439 nan 8.270 nan 0.000 0.440 540 A N 1.037 124.059 122.820 0.337 0.000 2.425 540 A HA 0.300 4.620 4.320 0.000 0.000 0.242 540 A C 0.722 178.364 177.584 0.096 0.000 1.077 540 A CA 0.132 52.319 52.037 0.251 0.000 0.781 540 A CB 0.483 19.408 19.000 -0.125 0.000 1.020 540 A HN 0.157 nan 8.150 nan 0.000 0.494 541 K N 0.459 120.908 120.400 0.082 0.000 2.399 541 K HA 0.313 4.633 4.320 0.000 0.000 0.247 541 K C 1.132 177.622 176.600 -0.184 0.000 1.036 541 K CA -0.576 55.663 56.287 -0.081 0.000 0.977 541 K CB 0.459 32.907 32.500 -0.088 0.000 1.272 541 K HN 0.704 nan 8.250 nan 0.000 0.501 542 R N 0.434 120.756 120.500 -0.297 0.000 2.193 542 R HA -0.034 4.306 4.340 0.000 0.000 0.213 542 R C 0.589 176.612 176.300 -0.461 0.000 1.055 542 R CA 0.472 56.219 56.100 -0.588 0.000 0.995 542 R CB -0.068 29.510 30.300 -1.205 0.000 0.893 542 R HN 0.341 nan 8.270 nan 0.000 0.459 543 N N 1.941 120.599 118.700 -0.070 0.000 3.124 543 N HA -0.023 4.717 4.740 0.000 0.000 0.284 543 N C -1.405 174.133 175.510 0.046 0.000 1.209 543 N CA 0.093 53.256 53.050 0.189 0.000 1.149 543 N CB -0.205 38.492 38.487 0.349 0.000 1.434 543 N HN 0.075 nan 8.380 nan 0.000 0.529 544 N N 2.477 120.967 118.700 -0.349 0.000 2.572 544 N HA 0.209 4.949 4.740 0.000 0.000 0.287 544 N C -1.847 173.365 175.510 -0.497 0.000 1.136 544 N CA -0.196 52.786 53.050 -0.113 0.000 0.900 544 N CB 0.346 38.733 38.487 -0.167 0.000 1.484 544 N HN -0.028 nan 8.380 nan 0.000 0.526 545 F N 1.243 121.354 119.950 0.268 0.000 2.593 545 F HA 0.498 5.025 4.527 0.000 0.000 0.320 545 F C 1.617 177.546 175.800 0.215 0.000 1.060 545 F CA -0.781 57.335 58.000 0.193 0.000 0.940 545 F CB 1.924 41.039 39.000 0.191 0.000 1.268 545 F HN 0.217 nan 8.300 nan 0.000 0.475 546 K N 0.165 120.753 120.400 0.315 0.000 2.426 546 K HA 0.147 4.467 4.320 0.000 0.000 0.193 546 K C -0.152 176.584 176.600 0.227 0.000 1.028 546 K CA 0.454 56.884 56.287 0.238 0.000 1.047 546 K CB 0.228 32.809 32.500 0.135 0.000 0.821 546 K HN 0.637 nan 8.250 nan 0.000 0.513 547 S N -2.203 113.549 115.700 0.086 0.000 2.570 547 S HA 0.506 4.976 4.470 0.000 0.000 0.270 547 S C 0.451 174.618 174.600 -0.722 0.000 1.149 547 S CA -0.583 57.409 58.200 -0.347 0.000 0.837 547 S CB 1.693 64.795 63.200 -0.163 0.000 1.124 547 S HN -0.039 nan 8.310 nan 0.000 0.465 548 A N 0.903 123.038 122.820 -1.141 0.000 1.933 548 A HA -0.036 4.284 4.320 0.000 0.000 0.218 548 A C 1.945 179.315 177.584 -0.357 0.000 1.175 548 A CA 1.862 53.460 52.037 -0.730 0.000 0.628 548 A CB -1.164 17.547 19.000 -0.480 0.000 0.814 548 A HN 1.007 nan 8.150 nan 0.000 0.444 549 E N -0.086 119.947 120.200 -0.278 0.000 2.058 549 E HA -0.269 4.081 4.350 0.000 0.000 0.194 549 E C 1.323 177.816 176.600 -0.177 0.000 0.997 549 E CA 1.624 57.918 56.400 -0.176 0.000 0.801 549 E CB -0.167 29.461 29.700 -0.120 0.000 0.746 549 E HN 0.519 nan 8.360 nan 0.000 0.450 550 D N 0.068 120.373 120.400 -0.157 0.000 2.117 550 D HA -0.164 4.476 4.640 0.000 0.000 0.197 550 D C 2.012 178.063 176.300 -0.415 0.000 0.987 550 D CA 1.134 55.066 54.000 -0.113 0.000 0.829 550 D CB -0.735 40.120 40.800 0.093 0.000 0.961 550 D HN 0.280 nan 8.370 nan 0.000 0.460 551 c N 0.337 118.545 118.600 -0.653 0.000 2.432 551 c HA -0.061 4.509 4.570 0.000 0.000 0.277 551 c C 2.764 176.467 174.090 -0.645 0.000 1.249 551 c CA 0.383 55.970 56.329 -1.237 0.000 1.725 551 c CB -1.233 40.941 42.510 -0.560 0.000 2.028 551 c HN 0.282 nan 8.230 nan 0.000 0.477 552 L N 0.272 121.287 121.223 -0.347 0.000 2.046 552 L HA -0.109 4.231 4.340 0.000 0.000 0.208 552 L C 3.035 179.777 176.870 -0.213 0.000 1.077 552 L CA 1.691 56.402 54.840 -0.215 0.000 0.747 552 L CB -0.654 41.321 42.059 -0.139 0.000 0.896 552 L HN 0.341 nan 8.230 nan 0.000 0.432 553 R N -0.947 119.434 120.500 -0.198 0.000 2.092 553 R HA -0.099 4.241 4.340 0.000 0.000 0.231 553 R C 2.202 178.422 176.300 -0.133 0.000 1.119 553 R CA 1.744 57.763 56.100 -0.135 0.000 0.970 553 R CB -0.367 29.879 30.300 -0.090 0.000 0.864 553 R HN 0.327 nan 8.270 nan 0.000 0.440 554 T N -0.889 113.559 114.554 -0.177 0.000 2.937 554 T HA -0.035 4.315 4.350 0.000 0.000 0.260 554 T C 1.641 176.234 174.700 -0.177 0.000 1.051 554 T CA 0.794 62.847 62.100 -0.079 0.000 1.141 554 T CB 0.135 69.087 68.868 0.139 0.000 0.879 554 T HN 0.315 nan 8.240 nan 0.000 0.459 555 c N 1.048 119.450 118.600 -0.329 0.000 3.228 555 c HA 0.434 5.004 4.570 0.000 0.000 0.290 555 c C 2.761 176.409 174.090 -0.737 0.000 1.301 555 c CA -0.790 55.217 56.329 -0.537 0.000 1.703 555 c CB -0.812 41.359 42.510 -0.566 0.000 2.141 555 c HN 0.663 nan 8.230 nan 0.000 0.656 556 G N 1.248 109.795 108.800 -0.423 0.000 2.421 556 G HA2 0.172 4.132 3.960 0.000 0.000 0.216 556 G HA3 0.172 4.132 3.960 0.000 0.000 0.216 556 G C 0.963 175.734 174.900 -0.216 0.000 1.171 556 G CA 1.001 45.938 45.100 -0.272 0.000 0.775 556 G HN 0.607 nan 8.290 nan 0.000 0.543 557 G N 0.437 109.122 108.800 -0.192 0.000 2.398 557 G HA2 0.517 4.477 3.960 0.000 0.000 0.246 557 G HA3 0.517 4.477 3.960 0.000 0.000 0.246 557 G C 0.462 175.277 174.900 -0.141 0.000 1.289 557 G CA 0.303 45.322 45.100 -0.134 0.000 0.869 557 G HN 0.578 nan 8.290 nan 0.000 0.543 558 A N 0.000 122.767 122.820 -0.088 0.000 2.254 558 A HA 0.000 4.320 4.320 0.000 0.000 0.244 558 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 558 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 558 A HN 0.000 nan 8.150 nan 0.000 0.486