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_B 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 -0.264 0.000 0.893 501 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 501 R CB 0.000 30.109 30.300 -0.318 0.000 0.687 502 P HA 0.103 nan 4.420 nan 0.000 0.268 502 P C -0.253 176.756 177.300 -0.485 0.000 1.208 502 P CA -0.250 62.538 63.100 -0.519 0.000 0.777 502 P CB 0.534 31.618 31.700 -1.027 0.000 0.875 503 D N 0.720 120.956 120.400 -0.273 0.000 2.218 503 D HA -0.123 4.517 4.640 0.000 0.000 0.204 503 D C 1.527 177.796 176.300 -0.051 0.000 0.976 503 D CA 1.086 55.016 54.000 -0.118 0.000 0.853 503 D CB -0.483 40.302 40.800 -0.026 0.000 0.939 503 D HN 0.496 nan 8.370 nan 0.000 0.481 504 F N 0.042 120.019 119.950 0.045 0.000 2.408 504 F HA -0.057 4.470 4.527 0.000 0.000 0.300 504 F C 1.896 177.759 175.800 0.106 0.000 1.090 504 F CA -0.242 57.789 58.000 0.052 0.000 1.427 504 F CB -1.441 37.579 39.000 0.033 0.000 1.070 504 F HN -0.071 nan 8.300 nan 0.000 0.549 505 c N 1.190 119.790 118.600 0.001 0.000 2.437 505 c HA 0.046 4.616 4.570 0.000 0.000 0.283 505 c C 2.602 176.875 174.090 0.306 0.000 1.424 505 c CA 0.406 56.859 56.329 0.208 0.000 1.782 505 c CB -1.539 40.925 42.510 -0.076 0.000 1.833 505 c HN 0.585 nan 8.230 nan 0.000 0.532 506 L N 0.169 121.502 121.223 0.182 0.000 2.591 506 L HA 0.100 4.440 4.340 0.000 0.000 0.228 506 L C 0.754 177.708 176.870 0.140 0.000 1.133 506 L CA 0.521 55.460 54.840 0.165 0.000 0.880 506 L CB -0.402 41.714 42.059 0.095 0.000 1.033 506 L HN 0.294 nan 8.230 nan 0.000 0.450 507 E N 1.995 122.289 120.200 0.156 0.000 2.331 507 E HA 0.228 4.578 4.350 0.000 0.000 0.272 507 E C -2.076 174.564 176.600 0.066 0.000 1.036 507 E CA -2.074 54.384 56.400 0.097 0.000 0.864 507 E CB 0.532 30.286 29.700 0.089 0.000 1.035 507 E HN -0.034 nan 8.360 nan 0.000 0.408 508 P HA 0.120 nan 4.420 nan 0.000 0.272 508 P C -2.399 174.743 177.300 -0.263 0.000 1.223 508 P CA -1.146 61.883 63.100 -0.119 0.000 0.784 508 P CB -0.381 31.263 31.700 -0.093 0.000 0.923 509 P HA -0.014 nan 4.420 nan 0.000 0.265 509 P C -1.147 175.886 177.300 -0.444 0.000 1.193 509 P CA 0.466 62.951 63.100 -1.025 0.000 0.765 509 P CB 0.175 30.626 31.700 -2.082 0.000 0.823 510 Y N 2.060 122.155 120.300 -0.342 0.000 2.402 510 Y HA 0.181 4.731 4.550 0.000 0.000 0.332 510 Y C 1.395 177.448 175.900 0.255 0.000 0.960 510 Y CA -0.202 57.881 58.100 -0.028 0.000 1.228 510 Y CB 1.119 39.579 38.460 0.000 0.000 1.120 510 Y HN 0.283 nan 8.280 nan 0.000 0.491 511 T N 3.915 118.410 114.554 -0.098 0.000 2.821 511 T HA 0.174 4.524 4.350 0.000 0.000 0.267 511 T C 0.735 175.258 174.700 -0.295 0.000 1.046 511 T CA 1.452 63.547 62.100 -0.008 0.000 1.139 511 T CB -0.638 68.199 68.868 -0.052 0.000 0.871 511 T HN 1.116 nan 8.240 nan 0.000 0.454 512 G N 1.267 109.537 108.800 -0.885 0.000 2.756 512 G HA2 -0.117 3.843 3.960 0.000 0.000 0.678 512 G HA3 -0.117 3.843 3.960 0.000 0.000 0.678 512 G C -1.939 172.760 174.900 -0.336 0.000 1.349 512 G CA -0.296 44.363 45.100 -0.734 0.000 0.847 512 G HN 0.142 nan 8.290 nan 0.000 0.548 513 P HA 0.100 nan 4.420 nan 0.000 0.220 513 P C 1.216 178.450 177.300 -0.110 0.000 1.152 513 P CA 1.007 64.049 63.100 -0.097 0.000 0.812 513 P CB 0.032 31.716 31.700 -0.025 0.000 0.792 514 c N 1.194 119.711 118.600 -0.139 0.000 2.703 514 c HA 0.148 4.718 4.570 0.000 0.000 0.411 514 c C 1.746 175.735 174.090 -0.170 0.000 1.290 514 c CA -0.204 56.036 56.329 -0.149 0.000 2.054 514 c CB -0.699 41.705 42.510 -0.177 0.000 2.732 514 c HN 0.256 nan 8.230 nan 0.000 0.650 515 R N 0.983 121.403 120.500 -0.134 0.000 2.791 515 R HA 0.241 4.581 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 -0.362 55.666 56.100 -0.120 0.000 1.060 515 R CB -0.155 30.095 30.300 -0.083 0.000 1.406 515 R HN 0.574 nan 8.270 nan 0.000 0.580 516 L N -2.359 118.772 121.223 -0.154 0.000 2.472 516 L HA 0.564 4.904 4.340 0.000 0.000 0.256 516 L C 0.074 176.861 176.870 -0.139 0.000 1.111 516 L CA -0.751 54.011 54.840 -0.130 0.000 0.800 516 L CB 0.340 42.320 42.059 -0.132 0.000 1.286 516 L HN -0.163 nan 8.230 nan 0.000 0.479 517 R N 1.334 121.771 120.500 -0.105 0.000 2.472 517 R HA 0.585 4.925 4.340 0.000 0.000 0.294 517 R C -2.049 174.201 176.300 -0.083 0.000 1.243 517 R CA -0.432 55.611 56.100 -0.096 0.000 1.023 517 R CB 0.671 30.929 30.300 -0.069 0.000 1.157 517 R HN 0.820 nan 8.270 nan 0.000 0.530 518 I N 4.904 125.417 120.570 -0.095 0.000 2.545 518 I HA 0.378 4.548 4.170 0.000 0.000 0.292 518 I C -0.522 175.534 176.117 -0.101 0.000 1.040 518 I CA -1.034 60.230 61.300 -0.061 0.000 1.068 518 I CB 1.568 39.561 38.000 -0.012 0.000 1.251 518 I HN 0.406 nan 8.210 nan 0.000 0.424 519 I N 7.292 127.801 120.570 -0.102 0.000 2.496 519 I HA 0.356 4.526 4.170 0.000 0.000 0.285 519 I C 0.436 176.436 176.117 -0.195 0.000 1.080 519 I CA -0.104 61.087 61.300 -0.180 0.000 1.404 519 I CB 0.062 37.976 38.000 -0.144 0.000 1.403 519 I HN 0.501 nan 8.210 nan 0.000 0.539 520 R N 4.829 125.105 120.500 -0.372 0.000 2.905 520 R HA 0.534 4.874 4.340 0.000 0.000 0.260 520 R C -1.344 174.920 176.300 -0.061 0.000 1.086 520 R CA -0.926 55.061 56.100 -0.188 0.000 0.978 520 R CB 1.719 31.819 30.300 -0.333 0.000 1.215 520 R HN 0.294 nan 8.270 nan 0.000 0.480 521 Y N 0.330 120.850 120.300 0.367 0.000 2.487 521 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 521 Y C 0.095 176.480 175.900 0.808 0.000 1.076 521 Y CA -0.790 57.618 58.100 0.515 0.000 1.115 521 Y CB 1.423 40.066 38.460 0.305 0.000 1.235 521 Y HN 0.496 nan 8.280 nan 0.000 0.468 522 F N -0.093 120.226 119.950 0.615 0.000 2.613 522 F HA 0.540 5.067 4.527 0.000 0.000 0.310 522 F C -1.944 174.069 175.800 0.355 0.000 1.085 522 F CA -1.884 56.392 58.000 0.461 0.000 0.945 522 F CB 1.096 40.117 39.000 0.035 0.000 1.298 522 F HN 0.447 nan 8.300 nan 0.000 0.455 523 Y N 3.156 123.566 120.300 0.182 0.000 2.404 523 Y HA 0.287 4.837 4.550 0.000 0.000 0.344 523 Y C -0.155 175.729 175.900 -0.027 0.000 0.995 523 Y CA -0.185 57.891 58.100 -0.040 0.000 1.201 523 Y CB 0.627 39.122 38.460 0.058 0.000 1.151 523 Y HN 0.868 nan 8.280 nan 0.000 0.517 524 N N 5.193 123.436 118.700 -0.761 0.000 2.602 524 N HA 0.248 4.988 4.740 0.000 0.000 0.238 524 N C 0.764 175.877 175.510 -0.662 0.000 1.084 524 N CA 0.274 53.069 53.050 -0.427 0.000 0.952 524 N CB 0.691 38.949 38.487 -0.381 0.000 1.244 524 N HN 0.934 nan 8.380 nan 0.000 0.512 525 A N 3.974 126.527 122.820 -0.445 0.000 1.948 525 A HA -0.196 4.124 4.320 0.000 0.000 0.220 525 A C 2.008 179.500 177.584 -0.152 0.000 1.177 525 A CA 1.332 53.209 52.037 -0.266 0.000 0.636 525 A CB -0.170 18.888 19.000 0.097 0.000 0.815 525 A HN 0.714 nan 8.150 nan 0.000 0.449 526 K N -0.747 119.592 120.400 -0.102 0.000 2.148 526 K HA 0.019 4.339 4.320 0.000 0.000 0.204 526 K C 1.932 178.484 176.600 -0.079 0.000 1.050 526 K CA 1.080 57.334 56.287 -0.055 0.000 0.942 526 K CB -0.173 32.315 32.500 -0.020 0.000 0.724 526 K HN 0.459 nan 8.250 nan 0.000 0.446 527 A N 0.173 122.907 122.820 -0.142 0.000 2.220 527 A HA 0.246 4.566 4.320 0.000 0.000 0.211 527 A C 1.356 178.847 177.584 -0.155 0.000 1.176 527 A CA 0.600 52.560 52.037 -0.129 0.000 0.834 527 A CB 0.033 18.955 19.000 -0.130 0.000 0.868 527 A HN 0.332 nan 8.150 nan 0.000 0.488 528 G N -0.702 107.941 108.800 -0.261 0.000 2.225 528 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 528 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 528 G C -0.107 174.713 174.900 -0.133 0.000 1.024 528 G CA 0.845 45.844 45.100 -0.167 0.000 0.784 528 G HN 0.554 nan 8.290 nan 0.000 0.507 529 L N -1.459 119.575 121.223 -0.316 0.000 2.393 529 L HA 0.540 4.880 4.340 0.000 0.000 0.260 529 L C 0.303 177.020 176.870 -0.255 0.000 1.002 529 L CA -1.292 53.447 54.840 -0.168 0.000 0.818 529 L CB 2.204 44.188 42.059 -0.124 0.000 1.369 529 L HN 0.112 nan 8.230 nan 0.000 0.412 530 c N 1.462 120.013 118.600 -0.082 0.000 2.435 530 c HA 0.523 5.093 4.570 0.000 0.000 0.375 530 c C 0.127 174.160 174.090 -0.094 0.000 1.281 530 c CA -0.326 55.955 56.329 -0.080 0.000 1.963 530 c CB 0.504 43.039 42.510 0.043 0.000 2.490 530 c HN 0.693 nan 8.230 nan 0.000 0.557 531 Q N 0.800 120.427 119.800 -0.290 0.000 2.528 531 Q HA 0.574 4.914 4.340 0.000 0.000 0.289 531 Q C -0.415 175.574 176.000 -0.018 0.000 1.091 531 Q CA -0.620 55.084 55.803 -0.165 0.000 0.797 531 Q CB 1.920 30.496 28.738 -0.270 0.000 1.466 531 Q HN 0.770 nan 8.270 nan 0.000 0.436 532 T N -1.257 113.300 114.554 0.005 0.000 2.918 532 T HA 0.755 5.105 4.350 0.000 0.000 0.283 532 T C -0.435 174.492 174.700 0.379 0.000 1.001 532 T CA -0.517 61.562 62.100 -0.034 0.000 1.041 532 T CB 0.415 69.103 68.868 -0.300 0.000 1.028 532 T HN 0.538 nan 8.240 nan 0.000 0.511 533 F N -1.337 118.673 119.950 0.100 0.000 2.741 533 F HA 0.693 5.220 4.527 0.000 0.000 0.313 533 F C -1.763 174.062 175.800 0.041 0.000 1.153 533 F CA -1.718 56.336 58.000 0.091 0.000 0.931 533 F CB 0.896 39.927 39.000 0.051 0.000 1.335 533 F HN 0.435 nan 8.300 nan 0.000 0.460 534 V N 2.957 122.844 119.914 -0.045 0.000 2.406 534 V HA 0.173 4.293 4.120 0.000 0.000 0.272 534 V C -0.936 175.044 176.094 -0.189 0.000 1.043 534 V CA -0.371 61.829 62.300 -0.167 0.000 0.915 534 V CB 0.536 32.332 31.823 -0.045 0.000 0.988 534 V HN 0.696 nan 8.190 nan 0.000 0.466 535 Y N 3.738 123.754 120.300 -0.473 0.000 2.342 535 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 535 Y C 1.146 176.950 175.900 -0.160 0.000 1.067 535 Y CA -0.959 56.959 58.100 -0.303 0.000 1.128 535 Y CB 1.910 40.153 38.460 -0.361 0.000 1.200 535 Y HN 0.591 nan 8.280 nan 0.000 0.464 536 G N 1.939 110.382 108.800 -0.595 0.000 2.712 536 G HA2 0.303 4.263 3.960 0.000 0.000 0.212 536 G HA3 0.303 4.263 3.960 0.000 0.000 0.212 536 G C 0.991 175.461 174.900 -0.717 0.000 1.142 536 G CA 0.395 45.168 45.100 -0.545 0.000 0.789 536 G HN 1.611 nan 8.290 nan 0.000 0.535 537 G N -1.687 106.245 108.800 -1.446 0.000 2.253 537 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 537 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 537 G C 0.383 175.042 174.900 -0.402 0.000 0.997 537 G CA 0.356 44.973 45.100 -0.805 0.000 0.640 537 G HN 1.523 nan 8.290 nan 0.000 0.496 538 c N -2.114 116.293 118.600 -0.322 0.000 3.241 538 c HA 0.840 5.410 4.570 0.000 0.000 0.312 538 c C 0.862 175.082 174.090 0.216 0.000 1.350 538 c CA -0.116 56.245 56.329 0.052 0.000 1.415 538 c CB 1.314 43.822 42.510 -0.004 0.000 1.770 538 c HN 1.117 nan 8.230 nan 0.000 0.466 539 R N -0.161 120.473 120.500 0.224 0.000 3.525 539 R HA -0.110 4.230 4.340 0.000 0.000 0.276 539 R C 0.507 177.024 176.300 0.361 0.000 1.116 539 R CA 0.803 57.051 56.100 0.246 0.000 0.745 539 R CB -2.012 28.439 30.300 0.253 0.000 1.185 539 R HN 1.426 nan 8.270 nan 0.000 0.454 540 A N 1.147 124.164 122.820 0.329 0.000 2.483 540 A HA 0.237 4.557 4.320 0.000 0.000 0.238 540 A C 0.652 178.267 177.584 0.051 0.000 1.070 540 A CA 0.371 52.516 52.037 0.180 0.000 0.770 540 A CB 0.417 19.276 19.000 -0.235 0.000 1.008 540 A HN 0.294 nan 8.150 nan 0.000 0.497 541 K N 0.220 120.633 120.400 0.022 0.000 2.240 541 K HA 0.344 4.664 4.320 0.000 0.000 0.237 541 K C 0.978 177.429 176.600 -0.248 0.000 1.027 541 K CA -0.799 55.418 56.287 -0.117 0.000 0.937 541 K CB 0.893 33.327 32.500 -0.111 0.000 1.171 541 K HN 0.655 nan 8.250 nan 0.000 0.479 542 R N 0.500 120.763 120.500 -0.395 0.000 2.148 542 R HA -0.078 4.262 4.340 0.000 0.000 0.227 542 R C 0.702 176.625 176.300 -0.628 0.000 1.103 542 R CA 0.717 56.361 56.100 -0.760 0.000 0.983 542 R CB -0.180 29.187 30.300 -1.555 0.000 0.874 542 R HN 0.347 nan 8.270 nan 0.000 0.451 543 N N 1.815 120.423 118.700 -0.154 0.000 3.245 543 N HA -0.032 4.708 4.740 0.000 0.000 0.296 543 N C -1.393 174.153 175.510 0.059 0.000 1.254 543 N CA 0.086 53.252 53.050 0.193 0.000 1.190 543 N CB -0.258 38.455 38.487 0.377 0.000 1.460 543 N HN 0.079 nan 8.380 nan 0.000 0.538 544 N N 2.128 120.597 118.700 -0.385 0.000 2.572 544 N HA 0.200 4.940 4.740 0.000 0.000 0.287 544 N C -1.856 173.348 175.510 -0.509 0.000 1.136 544 N CA -0.207 52.769 53.050 -0.124 0.000 0.900 544 N CB 0.329 38.714 38.487 -0.170 0.000 1.484 544 N HN -0.054 nan 8.380 nan 0.000 0.526 545 F N 1.254 121.357 119.950 0.254 0.000 2.593 545 F HA 0.500 5.027 4.527 0.000 0.000 0.320 545 F C 1.563 177.493 175.800 0.216 0.000 1.060 545 F CA -0.786 57.325 58.000 0.184 0.000 0.940 545 F CB 1.908 41.014 39.000 0.178 0.000 1.268 545 F HN 0.226 nan 8.300 nan 0.000 0.475 546 K N 0.265 120.850 120.400 0.307 0.000 2.444 546 K HA 0.180 4.500 4.320 0.000 0.000 0.193 546 K C -0.268 176.451 176.600 0.197 0.000 1.024 546 K CA 0.310 56.738 56.287 0.235 0.000 1.077 546 K CB 0.210 32.789 32.500 0.131 0.000 0.833 546 K HN 0.616 nan 8.250 nan 0.000 0.517 547 S N -2.076 113.654 115.700 0.051 0.000 2.547 547 S HA 0.487 4.957 4.470 0.000 0.000 0.270 547 S C 0.416 174.591 174.600 -0.708 0.000 1.150 547 S CA -0.600 57.376 58.200 -0.373 0.000 0.850 547 S CB 1.691 64.790 63.200 -0.169 0.000 1.118 547 S HN -0.033 nan 8.310 nan 0.000 0.461 548 A N 1.137 123.273 122.820 -1.141 0.000 1.933 548 A HA -0.038 4.282 4.320 0.000 0.000 0.218 548 A C 1.923 179.298 177.584 -0.349 0.000 1.175 548 A CA 1.832 53.440 52.037 -0.714 0.000 0.628 548 A CB -1.081 17.637 19.000 -0.470 0.000 0.814 548 A HN 0.990 nan 8.150 nan 0.000 0.444 549 E N -0.345 119.688 120.200 -0.277 0.000 2.038 549 E HA -0.290 4.060 4.350 0.000 0.000 0.195 549 E C 1.697 178.192 176.600 -0.177 0.000 1.000 549 E CA 1.544 57.838 56.400 -0.176 0.000 0.803 549 E CB -0.188 29.438 29.700 -0.123 0.000 0.750 549 E HN 0.530 nan 8.360 nan 0.000 0.448 550 D N -0.111 120.195 120.400 -0.157 0.000 2.144 550 D HA -0.153 4.487 4.640 0.000 0.000 0.199 550 D C 2.067 178.128 176.300 -0.398 0.000 0.984 550 D CA 1.061 54.991 54.000 -0.116 0.000 0.834 550 D CB -0.501 40.344 40.800 0.076 0.000 0.955 550 D HN 0.274 nan 8.370 nan 0.000 0.465 551 c N -0.180 118.045 118.600 -0.625 0.000 2.429 551 c HA -0.041 4.529 4.570 0.000 0.000 0.277 551 c C 2.827 176.531 174.090 -0.642 0.000 1.262 551 c CA 0.506 56.116 56.329 -1.197 0.000 1.733 551 c CB -1.363 40.817 42.510 -0.550 0.000 2.010 551 c HN 0.379 nan 8.230 nan 0.000 0.483 552 L N 0.278 121.294 121.223 -0.346 0.000 2.056 552 L HA -0.065 4.275 4.340 0.000 0.000 0.207 552 L C 3.034 179.773 176.870 -0.219 0.000 1.078 552 L CA 1.558 56.266 54.840 -0.221 0.000 0.749 552 L CB -0.718 41.259 42.059 -0.137 0.000 0.901 552 L HN 0.304 nan 8.230 nan 0.000 0.433 553 R N -0.734 119.648 120.500 -0.196 0.000 2.120 553 R HA -0.105 4.235 4.340 0.000 0.000 0.234 553 R C 2.162 178.382 176.300 -0.134 0.000 1.123 553 R CA 1.747 57.766 56.100 -0.135 0.000 0.975 553 R CB -0.405 29.841 30.300 -0.090 0.000 0.866 553 R HN 0.357 nan 8.270 nan 0.000 0.446 554 T N -0.943 113.503 114.554 -0.180 0.000 2.939 554 T HA -0.019 4.331 4.350 0.000 0.000 0.254 554 T C 1.666 176.263 174.700 -0.172 0.000 1.041 554 T CA 0.704 62.754 62.100 -0.083 0.000 1.142 554 T CB 0.157 69.096 68.868 0.117 0.000 0.874 554 T HN 0.302 nan 8.240 nan 0.000 0.452 555 c N 1.208 119.610 118.600 -0.331 0.000 3.228 555 c HA 0.436 5.006 4.570 0.000 0.000 0.290 555 c C 2.743 176.358 174.090 -0.791 0.000 1.301 555 c CA -0.756 55.251 56.329 -0.536 0.000 1.703 555 c CB -0.854 41.336 42.510 -0.534 0.000 2.141 555 c HN 0.677 nan 8.230 nan 0.000 0.656 556 G N 1.163 109.680 108.800 -0.472 0.000 2.404 556 G HA2 0.189 4.149 3.960 0.000 0.000 0.215 556 G HA3 0.189 4.149 3.960 0.000 0.000 0.215 556 G C 0.982 175.740 174.900 -0.238 0.000 1.174 556 G CA 0.947 45.853 45.100 -0.323 0.000 0.780 556 G HN 0.603 nan 8.290 nan 0.000 0.537 557 G N 0.491 109.171 108.800 -0.199 0.000 2.432 557 G HA2 0.495 4.455 3.960 0.000 0.000 0.239 557 G HA3 0.495 4.455 3.960 0.000 0.000 0.239 557 G C 0.464 175.282 174.900 -0.136 0.000 1.291 557 G CA 0.322 45.341 45.100 -0.136 0.000 0.863 557 G HN 0.590 nan 8.290 nan 0.000 0.560 558 A N 0.000 122.771 122.820 -0.082 0.000 2.254 558 A HA 0.000 4.320 4.320 0.000 0.000 0.244 558 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 558 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 558 A HN 0.000 nan 8.150 nan 0.000 0.486