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 2kai_1_I DATA FIRST_RESID 2 DATA SEQUENCE PDFcLEPPYT GPcKARIIRY FYNAKAGLcQ TFVYGGcRAK RNNFKSAEDc DATA SEQUENCE MRTcGGA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.025 177.300 -0.458 0.000 1.155 2 P CA 0.000 62.805 63.100 -0.492 0.000 0.800 2 P CB 0.000 31.200 31.700 -0.834 0.000 0.726 3 D N -0.006 120.256 120.400 -0.230 0.000 2.149 3 D HA -0.167 4.474 4.640 0.002 0.000 0.198 3 D C 1.483 177.800 176.300 0.029 0.000 0.990 3 D CA 1.606 55.574 54.000 -0.055 0.000 0.839 3 D CB -0.103 40.715 40.800 0.031 0.000 0.948 3 D HN 0.428 nan 8.370 nan 0.000 0.460 4 F N -0.371 119.619 119.950 0.067 0.000 2.293 4 F HA 0.014 4.542 4.527 0.002 0.000 0.300 4 F C 2.062 177.951 175.800 0.150 0.000 1.086 4 F CA 0.033 58.082 58.000 0.083 0.000 1.375 4 F CB -1.313 37.727 39.000 0.067 0.000 1.045 4 F HN -0.003 nan 8.300 nan 0.000 0.516 5 c N 1.349 120.030 118.600 0.135 0.000 2.443 5 c HA 0.007 4.578 4.570 0.002 0.000 0.290 5 c C 2.664 176.976 174.090 0.369 0.000 1.476 5 c CA 0.366 56.888 56.329 0.321 0.000 1.772 5 c CB -1.971 40.555 42.510 0.027 0.000 1.714 5 c HN 0.606 nan 8.230 nan 0.000 0.562 6 L N 0.197 121.556 121.223 0.226 0.000 2.341 6 L HA 0.037 4.378 4.340 0.002 0.000 0.214 6 L C 1.052 178.017 176.870 0.159 0.000 1.115 6 L CA 0.713 55.663 54.840 0.182 0.000 0.820 6 L CB -0.259 41.867 42.059 0.111 0.000 0.944 6 L HN 0.432 nan 8.230 nan 0.000 0.452 7 E N 1.247 121.552 120.200 0.176 0.000 2.373 7 E HA 0.132 4.483 4.350 0.002 0.000 0.267 7 E C -2.155 174.479 176.600 0.057 0.000 1.032 7 E CA -2.077 54.382 56.400 0.098 0.000 0.889 7 E CB 0.082 29.828 29.700 0.076 0.000 0.984 7 E HN -0.033 nan 8.360 nan 0.000 0.425 8 P HA 0.065 nan 4.420 nan 0.000 0.269 8 P C -2.498 174.614 177.300 -0.313 0.000 1.215 8 P CA -1.299 61.713 63.100 -0.147 0.000 0.780 8 P CB -0.433 31.200 31.700 -0.111 0.000 0.898 9 P HA 0.088 nan 4.420 nan 0.000 0.270 9 P C -0.985 175.902 177.300 -0.689 0.000 1.242 9 P CA 0.141 62.524 63.100 -1.195 0.000 0.768 9 P CB -0.115 30.176 31.700 -2.347 0.000 0.820 10 Y N 2.729 122.742 120.300 -0.478 0.000 2.383 10 Y HA 0.144 4.695 4.550 0.001 0.000 0.344 10 Y C 1.249 177.244 175.900 0.159 0.000 0.986 10 Y CA 0.132 58.157 58.100 -0.124 0.000 1.175 10 Y CB 0.909 39.338 38.460 -0.050 0.000 1.152 10 Y HN 0.284 nan 8.280 nan 0.000 0.511 11 T N 4.339 118.804 114.554 -0.149 0.000 2.896 11 T HA 0.215 4.566 4.350 0.002 0.000 0.263 11 T C 0.818 175.328 174.700 -0.315 0.000 1.050 11 T CA 1.065 63.151 62.100 -0.024 0.000 1.140 11 T CB -0.646 68.209 68.868 -0.021 0.000 0.877 11 T HN 1.148 nan 8.240 nan 0.000 0.457 12 G N 1.590 109.826 108.800 -0.939 0.000 2.828 12 G HA2 -0.146 3.815 3.960 0.002 0.000 0.463 12 G HA3 -0.146 3.815 3.960 0.002 0.000 0.463 12 G C -1.991 172.717 174.900 -0.320 0.000 1.394 12 G CA -0.398 44.203 45.100 -0.831 0.000 0.862 12 G HN 0.167 nan 8.290 nan 0.000 0.540 13 P HA 0.096 nan 4.420 nan 0.000 0.218 13 P C 1.169 178.408 177.300 -0.101 0.000 1.149 13 P CA 1.375 64.423 63.100 -0.085 0.000 0.817 13 P CB -0.013 31.674 31.700 -0.021 0.000 0.785 14 c N 0.130 118.650 118.600 -0.134 0.000 2.347 14 c HA 0.307 4.878 4.570 0.002 0.000 0.366 14 c C 1.246 175.247 174.090 -0.147 0.000 1.241 14 c CA -0.524 55.725 56.329 -0.134 0.000 2.360 14 c CB 0.483 42.903 42.510 -0.149 0.000 2.290 14 c HN 0.142 nan 8.230 nan 0.000 0.587 15 K N 0.805 121.132 120.400 -0.122 0.000 3.109 15 K HA 0.430 4.751 4.320 0.002 0.000 0.214 15 K C 0.034 176.566 176.600 -0.114 0.000 1.196 15 K CA 0.028 56.250 56.287 -0.108 0.000 1.115 15 K CB 0.390 32.844 32.500 -0.076 0.000 1.103 15 K HN 0.700 nan 8.250 nan 0.000 0.467 16 A N 1.369 124.096 122.820 -0.155 0.000 2.257 16 A HA 0.395 4.716 4.320 0.002 0.000 0.289 16 A C -0.255 177.245 177.584 -0.139 0.000 1.095 16 A CA -0.568 51.381 52.037 -0.146 0.000 0.836 16 A CB 0.502 19.390 19.000 -0.186 0.000 1.111 16 A HN 0.459 nan 8.150 nan 0.000 0.497 17 R N 1.248 121.682 120.500 -0.109 0.000 2.575 17 R HA 0.458 4.799 4.340 0.002 0.000 0.281 17 R C -1.505 174.739 176.300 -0.094 0.000 1.272 17 R CA -0.116 55.927 56.100 -0.096 0.000 1.417 17 R CB -0.156 30.104 30.300 -0.066 0.000 1.121 17 R HN 0.657 nan 8.270 nan 0.000 0.583 18 I N 5.377 125.876 120.570 -0.118 0.000 2.330 18 I HA 0.256 4.427 4.170 0.002 0.000 0.286 18 I C 0.221 176.266 176.117 -0.120 0.000 1.025 18 I CA -0.927 60.326 61.300 -0.079 0.000 1.197 18 I CB 1.398 39.380 38.000 -0.029 0.000 1.358 18 I HN 0.325 nan 8.210 nan 0.000 0.467 19 I N 6.893 127.392 120.570 -0.119 0.000 2.494 19 I HA 0.177 4.348 4.170 0.002 0.000 0.289 19 I C 0.596 176.582 176.117 -0.218 0.000 1.106 19 I CA 0.473 61.662 61.300 -0.185 0.000 1.369 19 I CB -0.348 37.576 38.000 -0.126 0.000 1.410 19 I HN 0.560 nan 8.210 nan 0.000 0.523 20 R N 5.372 125.645 120.500 -0.378 0.000 2.905 20 R HA 0.539 4.880 4.340 0.002 0.000 0.260 20 R C -1.221 174.941 176.300 -0.229 0.000 1.086 20 R CA -0.926 55.014 56.100 -0.266 0.000 0.978 20 R CB 1.616 31.707 30.300 -0.348 0.000 1.215 20 R HN 0.276 nan 8.270 nan 0.000 0.480 21 Y N 0.122 120.630 120.300 0.347 0.000 2.528 21 Y HA 0.562 5.113 4.550 0.002 0.000 0.335 21 Y C 0.095 176.518 175.900 0.871 0.000 1.093 21 Y CA -0.576 57.835 58.100 0.520 0.000 1.134 21 Y CB 1.582 40.247 38.460 0.341 0.000 1.253 21 Y HN 0.524 nan 8.280 nan 0.000 0.478 22 F N -1.148 119.205 119.950 0.672 0.000 2.686 22 F HA 0.444 4.972 4.527 0.001 0.000 0.311 22 F C -1.874 174.174 175.800 0.412 0.000 1.128 22 F CA -1.879 56.489 58.000 0.613 0.000 0.946 22 F CB 1.026 40.198 39.000 0.286 0.000 1.336 22 F HN 0.424 nan 8.300 nan 0.000 0.457 23 Y N 3.007 123.571 120.300 0.440 0.000 2.624 23 Y HA 0.243 4.794 4.550 0.002 0.000 0.354 23 Y C 0.072 176.025 175.900 0.089 0.000 1.051 23 Y CA -0.195 57.982 58.100 0.128 0.000 1.377 23 Y CB 0.010 38.547 38.460 0.128 0.000 1.168 23 Y HN 0.695 nan 8.280 nan 0.000 0.525 24 N N 4.991 123.131 118.700 -0.933 0.000 2.439 24 N HA 0.170 4.911 4.740 0.002 0.000 0.243 24 N C 0.508 175.383 175.510 -1.059 0.000 1.088 24 N CA 0.407 53.023 53.050 -0.723 0.000 0.940 24 N CB 1.135 39.291 38.487 -0.551 0.000 1.180 24 N HN 0.815 nan 8.380 nan 0.000 0.505 25 A N 4.526 126.875 122.820 -0.786 0.000 1.933 25 A HA -0.129 4.192 4.320 0.002 0.000 0.218 25 A C 1.951 179.449 177.584 -0.144 0.000 1.175 25 A CA 1.269 53.107 52.037 -0.331 0.000 0.628 25 A CB -0.217 18.813 19.000 0.050 0.000 0.814 25 A HN 0.719 nan 8.150 nan 0.000 0.444 26 K N -0.442 119.889 120.400 -0.116 0.000 2.097 26 K HA -0.034 4.287 4.320 0.002 0.000 0.206 26 K C 2.072 178.634 176.600 -0.064 0.000 1.049 26 K CA 1.160 57.415 56.287 -0.053 0.000 0.933 26 K CB -0.232 32.255 32.500 -0.021 0.000 0.717 26 K HN 0.441 nan 8.250 nan 0.000 0.442 27 A N 0.231 122.982 122.820 -0.114 0.000 2.132 27 A HA 0.163 4.484 4.320 0.002 0.000 0.213 27 A C 1.564 179.095 177.584 -0.087 0.000 1.154 27 A CA 0.892 52.873 52.037 -0.093 0.000 0.753 27 A CB -0.278 18.654 19.000 -0.113 0.000 0.826 27 A HN 0.406 nan 8.150 nan 0.000 0.469 28 G N -1.022 107.698 108.800 -0.135 0.000 2.166 28 G HA2 -0.208 3.753 3.960 0.002 0.000 0.260 28 G HA3 -0.208 3.753 3.960 0.002 0.000 0.260 28 G C 0.104 175.027 174.900 0.038 0.000 0.986 28 G CA 0.890 45.982 45.100 -0.014 0.000 0.683 28 G HN 1.698 nan 8.290 nan 0.000 0.527 29 L N -3.708 117.435 121.223 -0.133 0.000 2.466 29 L HA 0.771 5.112 4.340 0.002 0.000 0.258 29 L C 0.433 177.165 176.870 -0.230 0.000 0.973 29 L CA -1.514 53.281 54.840 -0.076 0.000 0.826 29 L CB 1.141 43.184 42.059 -0.027 0.000 1.372 29 L HN 0.069 nan 8.230 nan 0.000 0.409 30 c N 2.117 120.634 118.600 -0.139 0.000 2.465 30 c HA 0.182 4.753 4.570 0.002 0.000 0.402 30 c C 0.492 174.519 174.090 -0.106 0.000 1.448 30 c CA 0.153 56.390 56.329 -0.153 0.000 1.589 30 c CB -1.114 41.386 42.510 -0.017 0.000 2.535 30 c HN 0.800 nan 8.230 nan 0.000 0.600 31 Q N 1.206 120.811 119.800 -0.325 0.000 2.445 31 Q HA 0.572 4.913 4.340 0.002 0.000 0.281 31 Q C 0.028 176.056 176.000 0.046 0.000 1.101 31 Q CA -0.590 55.127 55.803 -0.142 0.000 0.833 31 Q CB 1.722 30.276 28.738 -0.307 0.000 1.416 31 Q HN 0.798 nan 8.270 nan 0.000 0.451 32 T N -1.299 113.249 114.554 -0.010 0.000 2.874 32 T HA 0.677 5.028 4.350 0.002 0.000 0.281 32 T C -0.330 174.575 174.700 0.342 0.000 0.994 32 T CA -0.489 61.525 62.100 -0.143 0.000 1.015 32 T CB 0.363 69.068 68.868 -0.272 0.000 1.028 32 T HN 0.545 nan 8.240 nan 0.000 0.523 33 F N -1.605 118.377 119.950 0.054 0.000 2.779 33 F HA 0.683 5.212 4.527 0.002 0.000 0.316 33 F C -1.750 174.059 175.800 0.016 0.000 1.164 33 F CA -1.731 56.300 58.000 0.050 0.000 0.924 33 F CB 0.893 39.889 39.000 -0.006 0.000 1.348 33 F HN 0.414 nan 8.300 nan 0.000 0.467 34 V N 2.939 122.809 119.914 -0.073 0.000 2.368 34 V HA 0.166 4.287 4.120 0.002 0.000 0.266 34 V C -1.015 174.983 176.094 -0.161 0.000 1.045 34 V CA -0.354 61.854 62.300 -0.153 0.000 0.899 34 V CB 0.225 32.032 31.823 -0.026 0.000 1.006 34 V HN 0.675 nan 8.190 nan 0.000 0.470 35 Y N 3.798 123.808 120.300 -0.485 0.000 2.330 35 Y HA 0.617 5.168 4.550 0.001 0.000 0.336 35 Y C 1.123 176.929 175.900 -0.157 0.000 1.036 35 Y CA -1.235 56.693 58.100 -0.286 0.000 1.125 35 Y CB 1.865 40.081 38.460 -0.407 0.000 1.194 35 Y HN 0.569 nan 8.280 nan 0.000 0.469 36 G N 2.460 110.970 108.800 -0.483 0.000 3.124 36 G HA2 0.315 4.276 3.960 0.002 0.000 0.212 36 G HA3 0.315 4.276 3.960 0.002 0.000 0.212 36 G C 1.060 175.585 174.900 -0.625 0.000 1.181 36 G CA 0.171 45.004 45.100 -0.445 0.000 0.803 36 G HN 1.689 nan 8.290 nan 0.000 0.529 37 G N -1.516 106.544 108.800 -1.234 0.000 2.176 37 G HA2 -0.215 3.746 3.960 0.002 0.000 0.253 37 G HA3 -0.215 3.746 3.960 0.002 0.000 0.253 37 G C 0.434 174.987 174.900 -0.578 0.000 0.979 37 G CA 0.589 45.168 45.100 -0.868 0.000 0.641 37 G HN 1.741 nan 8.290 nan 0.000 0.530 38 c N -2.922 115.335 118.600 -0.572 0.000 3.239 38 c HA 0.838 5.409 4.570 0.002 0.000 0.329 38 c C 0.890 175.084 174.090 0.173 0.000 1.252 38 c CA 0.152 56.446 56.329 -0.059 0.000 1.323 38 c CB 1.543 44.018 42.510 -0.057 0.000 1.663 38 c HN 1.129 nan 8.230 nan 0.000 0.487 39 R N 0.385 121.019 120.500 0.222 0.000 3.878 39 R HA -0.156 4.186 4.340 0.002 0.000 0.330 39 R C 0.641 177.165 176.300 0.374 0.000 1.186 39 R CA 0.890 57.150 56.100 0.267 0.000 0.885 39 R CB -1.677 28.808 30.300 0.308 0.000 1.377 39 R HN 1.758 nan 8.270 nan 0.000 0.523 40 A N 1.537 124.583 122.820 0.376 0.000 2.603 40 A HA -0.014 4.307 4.320 0.002 0.000 0.235 40 A C 0.766 178.374 177.584 0.039 0.000 1.035 40 A CA 0.884 53.014 52.037 0.156 0.000 0.755 40 A CB 0.253 19.167 19.000 -0.143 0.000 0.954 40 A HN 0.310 nan 8.150 nan 0.000 0.511 41 K N 1.462 121.867 120.400 0.009 0.000 2.520 41 K HA 0.344 4.665 4.320 0.002 0.000 0.256 41 K C 1.112 177.561 176.600 -0.252 0.000 1.033 41 K CA -0.735 55.471 56.287 -0.134 0.000 1.007 41 K CB 0.589 32.989 32.500 -0.166 0.000 1.330 41 K HN 0.652 nan 8.250 nan 0.000 0.507 42 R N 0.680 120.978 120.500 -0.337 0.000 2.119 42 R HA -0.042 4.299 4.340 0.002 0.000 0.222 42 R C 1.175 177.116 176.300 -0.599 0.000 1.088 42 R CA 0.811 56.539 56.100 -0.619 0.000 0.984 42 R CB -0.176 29.495 30.300 -1.048 0.000 0.884 42 R HN 0.531 nan 8.270 nan 0.000 0.447 43 N N 1.395 119.968 118.700 -0.210 0.000 2.906 43 N HA -0.055 4.686 4.740 0.002 0.000 0.282 43 N C -0.957 174.511 175.510 -0.071 0.000 1.293 43 N CA -0.116 52.998 53.050 0.106 0.000 1.059 43 N CB -0.113 38.586 38.487 0.352 0.000 1.388 43 N HN 0.100 nan 8.380 nan 0.000 0.533 44 N N 0.470 118.794 118.700 -0.627 0.000 2.519 44 N HA 0.220 4.961 4.740 0.002 0.000 0.286 44 N C -1.842 173.314 175.510 -0.590 0.000 1.079 44 N CA -0.505 52.357 53.050 -0.313 0.000 0.878 44 N CB 0.629 38.956 38.487 -0.266 0.000 1.375 44 N HN -0.083 nan 8.380 nan 0.000 0.514 45 F N 2.000 122.074 119.950 0.207 0.000 2.495 45 F HA 0.448 4.976 4.527 0.002 0.000 0.327 45 F C 1.393 177.314 175.800 0.203 0.000 1.103 45 F CA -0.873 57.245 58.000 0.197 0.000 0.949 45 F CB 2.199 41.355 39.000 0.261 0.000 1.142 45 F HN 0.350 nan 8.300 nan 0.000 0.457 46 K N 0.538 121.108 120.400 0.283 0.000 2.288 46 K HA 0.004 4.325 4.320 0.002 0.000 0.201 46 K C 0.312 177.093 176.600 0.302 0.000 1.048 46 K CA 0.833 57.252 56.287 0.221 0.000 0.956 46 K CB 0.112 32.693 32.500 0.135 0.000 0.746 46 K HN 0.554 nan 8.250 nan 0.000 0.461 47 S N -1.460 114.422 115.700 0.303 0.000 2.548 47 S HA 0.517 4.988 4.470 0.002 0.000 0.276 47 S C 0.391 174.886 174.600 -0.174 0.000 1.129 47 S CA -0.560 57.703 58.200 0.105 0.000 0.931 47 S CB 2.073 65.295 63.200 0.036 0.000 1.068 47 S HN 0.060 nan 8.310 nan 0.000 0.480 48 A N 2.650 124.946 122.820 -0.875 0.000 1.972 48 A HA -0.038 4.283 4.320 0.002 0.000 0.219 48 A C 1.957 179.291 177.584 -0.416 0.000 1.169 48 A CA 1.506 52.959 52.037 -0.974 0.000 0.635 48 A CB -0.740 17.464 19.000 -1.327 0.000 0.810 48 A HN 0.882 nan 8.150 nan 0.000 0.446 49 E N 1.078 121.102 120.200 -0.293 0.000 2.097 49 E HA -0.233 4.118 4.350 0.002 0.000 0.196 49 E C 1.255 177.776 176.600 -0.132 0.000 1.000 49 E CA 1.795 58.096 56.400 -0.164 0.000 0.804 49 E CB -0.565 29.076 29.700 -0.100 0.000 0.740 49 E HN 0.973 nan 8.360 nan 0.000 0.454 50 D N -0.743 119.592 120.400 -0.109 0.000 2.389 50 D HA -0.014 4.627 4.640 0.002 0.000 0.206 50 D C 1.901 178.080 176.300 -0.203 0.000 1.055 50 D CA 0.142 54.096 54.000 -0.077 0.000 0.856 50 D CB -0.607 40.208 40.800 0.026 0.000 0.957 50 D HN 0.160 nan 8.370 nan 0.000 0.509 51 c N 0.137 118.514 118.600 -0.371 0.000 2.436 51 c HA -0.004 4.567 4.570 0.002 0.000 0.277 51 c C 2.320 175.989 174.090 -0.702 0.000 1.241 51 c CA 0.805 56.529 56.329 -1.008 0.000 1.721 51 c CB -1.001 41.165 42.510 -0.573 0.000 2.043 51 c HN 0.391 nan 8.230 nan 0.000 0.472 52 M N 0.378 119.759 119.600 -0.365 0.000 2.630 52 M HA 0.058 4.539 4.480 0.002 0.000 0.254 52 M C 2.009 178.183 176.300 -0.209 0.000 1.092 52 M CA 1.099 56.262 55.300 -0.228 0.000 1.087 52 M CB -0.617 31.887 32.600 -0.159 0.000 1.453 52 M HN 0.524 nan 8.290 nan 0.000 0.509 53 R N -1.622 118.755 120.500 -0.205 0.000 2.365 53 R HA 0.112 4.453 4.340 0.002 0.000 0.223 53 R C 1.007 177.248 176.300 -0.099 0.000 0.899 53 R CA 1.178 57.202 56.100 -0.127 0.000 1.059 53 R CB 0.189 30.438 30.300 -0.085 0.000 1.086 53 R HN 0.400 nan 8.270 nan 0.000 0.522 54 T N -4.321 110.155 114.554 -0.129 0.000 2.975 54 T HA 0.183 4.534 4.350 0.002 0.000 0.261 54 T C 1.078 175.690 174.700 -0.147 0.000 0.984 54 T CA -0.143 61.929 62.100 -0.046 0.000 0.911 54 T CB 0.253 69.214 68.868 0.155 0.000 1.127 54 T HN 0.171 nan 8.240 nan 0.000 0.514 55 c N 2.174 120.610 118.600 -0.273 0.000 3.385 55 c HA 0.642 5.213 4.570 0.002 0.000 0.288 55 c C 1.497 175.224 174.090 -0.604 0.000 1.429 55 c CA -0.998 55.064 56.329 -0.444 0.000 1.778 55 c CB -0.714 41.536 42.510 -0.433 0.000 2.503 55 c HN 0.726 nan 8.230 nan 0.000 0.646 56 G N 0.528 109.110 108.800 -0.364 0.000 2.380 56 G HA2 0.523 4.484 3.960 0.002 0.000 0.262 56 G HA3 0.523 4.484 3.960 0.002 0.000 0.262 56 G C 0.219 174.977 174.900 -0.236 0.000 1.243 56 G CA 0.964 45.896 45.100 -0.281 0.000 0.865 56 G HN 0.922 nan 8.290 nan 0.000 0.513 57 G N -0.374 108.303 108.800 -0.204 0.000 2.353 57 G HA2 0.624 4.585 3.960 0.002 0.000 0.615 57 G HA3 0.624 4.585 3.960 0.002 0.000 0.615 57 G C -0.445 174.373 174.900 -0.137 0.000 1.280 57 G CA 0.227 45.240 45.100 -0.144 0.000 1.000 57 G HN 2.419 nan 8.290 nan 0.000 0.516 58 A N 0.000 122.765 122.820 -0.092 0.000 2.254 58 A HA 0.000 4.321 4.320 0.002 0.000 0.244 58 A CA 0.000 nan 52.037 nan 0.000 0.836 58 A CB 0.000 19.001 19.000 0.002 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486