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 2r9p_1_G DATA FIRST_RESID 1 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.176 176.300 -0.206 0.000 0.893 1 R CA 0.000 55.986 56.100 -0.191 0.000 0.921 1 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 2 P HA -0.008 nan 4.420 nan 0.000 0.265 2 P C -0.302 176.767 177.300 -0.385 0.000 1.187 2 P CA 0.538 63.397 63.100 -0.402 0.000 0.766 2 P CB 0.405 31.644 31.700 -0.768 0.000 0.820 3 D N 1.266 121.535 120.400 -0.218 0.000 2.340 3 D HA -0.093 4.547 4.640 -0.000 0.000 0.220 3 D C 1.057 177.367 176.300 0.017 0.000 1.039 3 D CA 0.190 54.143 54.000 -0.080 0.000 0.866 3 D CB -0.607 40.183 40.800 -0.016 0.000 0.913 3 D HN 0.419 nan 8.370 nan 0.000 0.523 4 F N -0.068 119.912 119.950 0.051 0.000 2.615 4 F HA 0.216 4.743 4.527 -0.000 0.000 0.297 4 F C 1.650 177.519 175.800 0.115 0.000 1.124 4 F CA -1.093 56.943 58.000 0.060 0.000 1.451 4 F CB -1.023 38.000 39.000 0.040 0.000 1.103 4 F HN -0.052 nan 8.300 nan 0.000 0.569 5 c N 1.499 120.127 118.600 0.048 0.000 2.430 5 c HA -0.005 4.565 4.570 -0.000 0.000 0.288 5 c C 2.619 176.892 174.090 0.304 0.000 1.448 5 c CA 0.669 57.116 56.329 0.197 0.000 1.784 5 c CB -1.636 40.815 42.510 -0.098 0.000 1.776 5 c HN 0.583 nan 8.230 nan 0.000 0.547 6 L N -0.033 121.312 121.223 0.205 0.000 2.554 6 L HA 0.110 4.450 4.340 -0.000 0.000 0.225 6 L C 0.763 177.729 176.870 0.160 0.000 1.104 6 L CA 0.454 55.400 54.840 0.176 0.000 0.866 6 L CB -0.438 41.685 42.059 0.107 0.000 1.047 6 L HN 0.313 nan 8.230 nan 0.000 0.468 7 E N 1.774 122.080 120.200 0.177 0.000 2.373 7 E HA 0.177 4.527 4.350 -0.000 0.000 0.267 7 E C -2.078 174.582 176.600 0.099 0.000 1.032 7 E CA -1.930 54.541 56.400 0.118 0.000 0.889 7 E CB 0.137 29.900 29.700 0.105 0.000 0.984 7 E HN -0.004 nan 8.360 nan 0.000 0.425 8 P HA 0.098 nan 4.420 nan 0.000 0.270 8 P C -2.357 174.789 177.300 -0.256 0.000 1.223 8 P CA -1.025 62.015 63.100 -0.100 0.000 0.785 8 P CB -0.575 31.072 31.700 -0.089 0.000 0.923 9 P HA 0.009 nan 4.420 nan 0.000 0.268 9 P C -1.285 175.754 177.300 -0.436 0.000 1.208 9 P CA 0.403 62.878 63.100 -1.042 0.000 0.777 9 P CB 0.248 30.759 31.700 -1.981 0.000 0.875 10 Y N 0.660 120.716 120.300 -0.407 0.000 2.402 10 Y HA 0.194 4.744 4.550 0.000 0.000 0.325 10 Y C 1.262 177.317 175.900 0.258 0.000 1.009 10 Y CA -0.277 57.801 58.100 -0.038 0.000 1.278 10 Y CB 1.091 39.546 38.460 -0.009 0.000 1.105 10 Y HN 0.251 nan 8.280 nan 0.000 0.476 11 T N 3.632 118.110 114.554 -0.128 0.000 2.746 11 T HA 0.118 4.468 4.350 -0.000 0.000 0.267 11 T C 0.936 175.422 174.700 -0.356 0.000 1.039 11 T CA 1.625 63.684 62.100 -0.068 0.000 1.142 11 T CB -0.704 68.105 68.868 -0.099 0.000 0.866 11 T HN 1.133 nan 8.240 nan 0.000 0.444 12 G N 1.014 109.223 108.800 -0.985 0.000 2.828 12 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.463 12 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.463 12 G C -2.138 172.565 174.900 -0.327 0.000 1.394 12 G CA -0.396 44.261 45.100 -0.739 0.000 0.862 12 G HN 0.213 nan 8.290 nan 0.000 0.540 13 P HA 0.185 nan 4.420 nan 0.000 0.224 13 P C 1.205 178.437 177.300 -0.113 0.000 1.157 13 P CA 0.833 63.874 63.100 -0.099 0.000 0.799 13 P CB 0.182 31.864 31.700 -0.029 0.000 0.809 14 c N 0.448 118.959 118.600 -0.148 0.000 2.649 14 c HA 0.159 4.729 4.570 -0.000 0.000 0.377 14 c C 1.489 175.477 174.090 -0.170 0.000 1.321 14 c CA 0.081 56.316 56.329 -0.155 0.000 2.368 14 c CB -0.339 42.057 42.510 -0.190 0.000 2.597 14 c HN 0.200 nan 8.230 nan 0.000 0.678 15 K N 0.734 121.052 120.400 -0.137 0.000 2.726 15 K HA 0.348 4.668 4.320 -0.000 0.000 0.209 15 K C 0.265 176.794 176.600 -0.118 0.000 1.082 15 K CA -0.110 56.107 56.287 -0.116 0.000 1.081 15 K CB 0.462 32.912 32.500 -0.083 0.000 0.830 15 K HN 0.754 nan 8.250 nan 0.000 0.470 16 A N 1.236 123.965 122.820 -0.152 0.000 2.272 16 A HA 0.374 4.694 4.320 -0.000 0.000 0.275 16 A C -0.317 177.185 177.584 -0.136 0.000 1.096 16 A CA -0.353 51.604 52.037 -0.134 0.000 0.822 16 A CB 0.456 19.369 19.000 -0.146 0.000 1.088 16 A HN 0.343 nan 8.150 nan 0.000 0.495 17 R N 0.631 121.068 120.500 -0.104 0.000 2.310 17 R HA 0.566 4.906 4.340 -0.000 0.000 0.316 17 R C -1.827 174.421 176.300 -0.086 0.000 1.004 17 R CA -0.139 55.903 56.100 -0.097 0.000 0.900 17 R CB 0.241 30.499 30.300 -0.071 0.000 1.152 17 R HN 0.660 nan 8.270 nan 0.000 0.513 18 I N 5.726 126.236 120.570 -0.101 0.000 2.439 18 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 18 I C 0.135 176.176 176.117 -0.126 0.000 1.021 18 I CA -0.819 60.443 61.300 -0.064 0.000 1.091 18 I CB 2.139 40.149 38.000 0.017 0.000 1.242 18 I HN 0.543 nan 8.210 nan 0.000 0.439 19 I N 6.821 127.310 120.570 -0.134 0.000 2.533 19 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 19 I C -0.135 175.810 176.117 -0.285 0.000 1.109 19 I CA 0.309 61.468 61.300 -0.234 0.000 1.412 19 I CB -0.177 37.723 38.000 -0.168 0.000 1.396 19 I HN 0.591 nan 8.210 nan 0.000 0.543 20 R N 5.464 125.660 120.500 -0.507 0.000 2.869 20 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 20 R C -1.743 174.348 176.300 -0.349 0.000 1.066 20 R CA -0.863 55.016 56.100 -0.368 0.000 0.960 20 R CB 1.524 31.531 30.300 -0.490 0.000 1.221 20 R HN 0.453 nan 8.270 nan 0.000 0.474 21 Y N 0.636 121.171 120.300 0.392 0.000 2.377 21 Y HA 0.500 5.050 4.550 -0.000 0.000 0.339 21 Y C 0.063 176.430 175.900 0.778 0.000 1.011 21 Y CA -0.842 57.574 58.100 0.526 0.000 1.093 21 Y CB 1.425 40.067 38.460 0.303 0.000 1.201 21 Y HN 0.470 nan 8.280 nan 0.000 0.455 22 F N 0.705 120.982 119.950 0.546 0.000 2.576 22 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 22 F C -1.547 174.428 175.800 0.291 0.000 1.078 22 F CA -1.875 56.354 58.000 0.381 0.000 0.921 22 F CB 1.010 39.989 39.000 -0.034 0.000 1.232 22 F HN 0.466 nan 8.300 nan 0.000 0.459 23 Y N 3.557 123.863 120.300 0.010 0.000 2.587 23 Y HA 0.177 4.727 4.550 -0.000 0.000 0.344 23 Y C 0.026 175.790 175.900 -0.226 0.000 1.061 23 Y CA 0.112 58.109 58.100 -0.171 0.000 1.370 23 Y CB 0.258 38.697 38.460 -0.034 0.000 1.163 23 Y HN 0.853 nan 8.280 nan 0.000 0.527 24 N N 4.944 123.050 118.700 -0.991 0.000 2.439 24 N HA 0.269 5.009 4.740 -0.000 0.000 0.243 24 N C 0.769 175.817 175.510 -0.770 0.000 1.088 24 N CA 0.296 52.976 53.050 -0.616 0.000 0.940 24 N CB 0.741 38.952 38.487 -0.460 0.000 1.180 24 N HN 0.884 nan 8.380 nan 0.000 0.505 25 A N 3.976 126.552 122.820 -0.407 0.000 1.908 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 25 A C 2.099 179.609 177.584 -0.123 0.000 1.181 25 A CA 1.361 53.298 52.037 -0.167 0.000 0.627 25 A CB -0.305 18.771 19.000 0.127 0.000 0.818 25 A HN 0.731 nan 8.150 nan 0.000 0.445 26 K N -0.724 119.621 120.400 -0.093 0.000 2.057 26 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 26 K C 2.097 178.651 176.600 -0.076 0.000 1.050 26 K CA 1.016 57.272 56.287 -0.051 0.000 0.935 26 K CB -0.248 32.241 32.500 -0.018 0.000 0.715 26 K HN 0.412 nan 8.250 nan 0.000 0.439 27 A N -0.012 122.730 122.820 -0.131 0.000 2.066 27 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 27 A C 1.460 178.962 177.584 -0.137 0.000 1.157 27 A CA 1.246 53.207 52.037 -0.127 0.000 0.670 27 A CB -0.533 18.378 19.000 -0.149 0.000 0.804 27 A HN 0.519 nan 8.150 nan 0.000 0.453 28 G N -1.253 107.424 108.800 -0.204 0.000 2.143 28 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 28 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 28 G C 0.085 174.953 174.900 -0.052 0.000 0.991 28 G CA 0.690 45.737 45.100 -0.088 0.000 0.689 28 G HN 1.593 nan 8.290 nan 0.000 0.522 29 L N -4.595 116.452 121.223 -0.294 0.000 2.933 29 L HA 0.770 5.109 4.340 -0.000 0.000 0.271 29 L C -0.214 176.484 176.870 -0.286 0.000 1.071 29 L CA -1.350 53.414 54.840 -0.126 0.000 0.938 29 L CB 0.699 42.725 42.059 -0.055 0.000 1.534 29 L HN 0.064 nan 8.230 nan 0.000 0.396 30 c N 0.523 119.056 118.600 -0.111 0.000 2.401 30 c HA 0.652 5.222 4.570 -0.000 0.000 0.365 30 c C 0.201 174.223 174.090 -0.112 0.000 1.250 30 c CA -0.047 56.200 56.329 -0.136 0.000 2.131 30 c CB 0.982 43.491 42.510 -0.001 0.000 2.445 30 c HN 0.692 nan 8.230 nan 0.000 0.550 31 Q N 0.246 119.917 119.800 -0.214 0.000 2.528 31 Q HA 0.559 4.899 4.340 -0.000 0.000 0.289 31 Q C -0.438 175.671 176.000 0.182 0.000 1.091 31 Q CA -0.500 55.274 55.803 -0.048 0.000 0.797 31 Q CB 2.157 30.803 28.738 -0.154 0.000 1.466 31 Q HN 0.819 nan 8.270 nan 0.000 0.436 32 T N -1.314 113.355 114.554 0.192 0.000 2.922 32 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 32 T C -0.436 174.488 174.700 0.373 0.000 1.005 32 T CA -0.516 61.635 62.100 0.084 0.000 1.061 32 T CB 0.432 69.223 68.868 -0.129 0.000 1.007 32 T HN 0.525 nan 8.240 nan 0.000 0.502 33 F N -0.730 119.244 119.950 0.041 0.000 2.685 33 F HA 0.729 5.255 4.527 -0.000 0.000 0.315 33 F C -1.736 174.059 175.800 -0.008 0.000 1.126 33 F CA -1.703 56.314 58.000 0.029 0.000 0.950 33 F CB 1.030 40.025 39.000 -0.007 0.000 1.360 33 F HN 0.429 nan 8.300 nan 0.000 0.469 34 V N 2.925 122.796 119.914 -0.073 0.000 2.385 34 V HA 0.190 4.310 4.120 -0.000 0.000 0.269 34 V C -1.018 174.957 176.094 -0.198 0.000 1.043 34 V CA -0.411 61.786 62.300 -0.172 0.000 0.906 34 V CB 0.518 32.308 31.823 -0.055 0.000 0.995 34 V HN 0.698 nan 8.190 nan 0.000 0.467 35 Y N 3.581 123.606 120.300 -0.459 0.000 2.360 35 Y HA 0.633 5.183 4.550 -0.000 0.000 0.337 35 Y C 1.112 176.908 175.900 -0.173 0.000 1.039 35 Y CA -0.838 57.074 58.100 -0.314 0.000 1.109 35 Y CB 2.017 40.249 38.460 -0.379 0.000 1.201 35 Y HN 0.586 nan 8.280 nan 0.000 0.458 36 G N 1.843 110.243 108.800 -0.665 0.000 2.623 36 G HA2 0.303 4.263 3.960 -0.000 0.000 0.214 36 G HA3 0.303 4.263 3.960 -0.000 0.000 0.214 36 G C 0.942 175.441 174.900 -0.667 0.000 1.138 36 G CA 0.362 45.134 45.100 -0.546 0.000 0.794 36 G HN 1.622 nan 8.290 nan 0.000 0.535 37 G N -1.800 106.224 108.800 -1.294 0.000 2.205 37 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.180 37 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.180 37 G C 0.272 174.960 174.900 -0.354 0.000 1.004 37 G CA 0.282 44.977 45.100 -0.675 0.000 0.670 37 G HN 1.515 nan 8.290 nan 0.000 0.496 38 c N -1.846 116.517 118.600 -0.395 0.000 3.173 38 c HA 0.852 5.422 4.570 -0.000 0.000 0.310 38 c C 0.752 174.953 174.090 0.186 0.000 1.306 38 c CA -0.232 56.103 56.329 0.010 0.000 1.426 38 c CB 1.633 44.130 42.510 -0.021 0.000 1.800 38 c HN 1.095 nan 8.230 nan 0.000 0.470 39 R N -0.082 120.556 120.500 0.229 0.000 3.531 39 R HA -0.133 4.207 4.340 -0.000 0.000 0.280 39 R C 0.441 176.951 176.300 0.351 0.000 1.130 39 R CA 0.986 57.232 56.100 0.242 0.000 0.757 39 R CB -2.107 28.338 30.300 0.243 0.000 1.218 39 R HN 1.608 nan 8.270 nan 0.000 0.454 40 A N 1.540 124.556 122.820 0.327 0.000 2.567 40 A HA 0.105 4.425 4.320 -0.000 0.000 0.240 40 A C 0.913 178.534 177.584 0.061 0.000 1.053 40 A CA 0.551 52.691 52.037 0.170 0.000 0.755 40 A CB 0.363 19.255 19.000 -0.180 0.000 0.978 40 A HN 0.283 nan 8.150 nan 0.000 0.507 41 K N 1.275 121.713 120.400 0.063 0.000 2.273 41 K HA 0.204 4.524 4.320 -0.000 0.000 0.240 41 K C 1.129 177.589 176.600 -0.232 0.000 1.056 41 K CA -0.484 55.733 56.287 -0.118 0.000 0.910 41 K CB 0.477 32.890 32.500 -0.145 0.000 1.196 41 K HN 0.696 nan 8.250 nan 0.000 0.509 42 R N 0.552 120.818 120.500 -0.389 0.000 2.090 42 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 42 R C 0.910 176.844 176.300 -0.610 0.000 1.110 42 R CA 0.636 56.282 56.100 -0.756 0.000 0.973 42 R CB -0.225 29.163 30.300 -1.519 0.000 0.869 42 R HN 0.389 nan 8.270 nan 0.000 0.440 43 N N 2.030 120.643 118.700 -0.144 0.000 3.127 43 N HA -0.068 4.672 4.740 -0.000 0.000 0.317 43 N C -1.292 174.313 175.510 0.159 0.000 1.242 43 N CA 0.259 53.470 53.050 0.267 0.000 1.203 43 N CB -0.446 38.298 38.487 0.428 0.000 1.462 43 N HN 0.100 nan 8.380 nan 0.000 0.546 44 N N 1.867 120.432 118.700 -0.226 0.000 2.572 44 N HA 0.201 4.941 4.740 -0.000 0.000 0.287 44 N C -1.831 173.454 175.510 -0.375 0.000 1.136 44 N CA -0.249 52.791 53.050 -0.017 0.000 0.900 44 N CB 0.251 38.695 38.487 -0.072 0.000 1.484 44 N HN -0.073 nan 8.380 nan 0.000 0.526 45 F N 1.243 121.351 119.950 0.262 0.000 2.593 45 F HA 0.512 5.039 4.527 -0.000 0.000 0.320 45 F C 1.649 177.595 175.800 0.243 0.000 1.060 45 F CA -0.780 57.346 58.000 0.210 0.000 0.940 45 F CB 1.825 40.959 39.000 0.224 0.000 1.268 45 F HN 0.193 nan 8.300 nan 0.000 0.475 46 K N 0.208 120.817 120.400 0.347 0.000 2.426 46 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 46 K C -0.050 176.742 176.600 0.320 0.000 1.028 46 K CA 0.451 56.904 56.287 0.276 0.000 1.047 46 K CB 0.241 32.832 32.500 0.151 0.000 0.821 46 K HN 0.684 nan 8.250 nan 0.000 0.513 47 S N -2.034 113.788 115.700 0.203 0.000 2.661 47 S HA 0.519 4.989 4.470 -0.000 0.000 0.268 47 S C 0.535 174.724 174.600 -0.684 0.000 1.162 47 S CA -0.419 57.567 58.200 -0.357 0.000 0.817 47 S CB 1.300 64.382 63.200 -0.196 0.000 1.141 47 S HN -0.063 nan 8.310 nan 0.000 0.477 48 A N 0.867 123.087 122.820 -1.000 0.000 1.854 48 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 48 A C 1.759 179.159 177.584 -0.306 0.000 1.192 48 A CA 1.776 53.431 52.037 -0.638 0.000 0.611 48 A CB -1.427 17.285 19.000 -0.481 0.000 0.832 48 A HN 0.888 nan 8.150 nan 0.000 0.442 49 E N 1.067 121.124 120.200 -0.239 0.000 2.110 49 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 49 E C 1.396 177.910 176.600 -0.143 0.000 0.988 49 E CA 1.337 57.646 56.400 -0.152 0.000 0.804 49 E CB -0.481 29.154 29.700 -0.108 0.000 0.745 49 E HN 0.568 nan 8.360 nan 0.000 0.458 50 D N 0.142 120.467 120.400 -0.125 0.000 2.103 50 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 50 D C 1.993 178.146 176.300 -0.245 0.000 0.997 50 D CA 1.487 55.450 54.000 -0.061 0.000 0.833 50 D CB -0.811 40.040 40.800 0.084 0.000 0.961 50 D HN 0.321 nan 8.370 nan 0.000 0.447 51 c N 0.217 118.566 118.600 -0.418 0.000 2.453 51 c HA -0.080 4.490 4.570 -0.000 0.000 0.277 51 c C 2.480 176.197 174.090 -0.622 0.000 1.262 51 c CA 0.539 56.272 56.329 -0.994 0.000 1.718 51 c CB -0.897 41.324 42.510 -0.481 0.000 2.031 51 c HN 0.234 nan 8.230 nan 0.000 0.480 52 M N 0.294 119.704 119.600 -0.316 0.000 2.296 52 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 52 M C 2.258 178.435 176.300 -0.206 0.000 1.064 52 M CA 1.253 56.434 55.300 -0.199 0.000 1.109 52 M CB -1.302 31.229 32.600 -0.115 0.000 1.396 52 M HN 0.451 nan 8.290 nan 0.000 0.430 53 R N -1.340 119.042 120.500 -0.195 0.000 2.235 53 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 53 R C 1.386 177.605 176.300 -0.135 0.000 1.059 53 R CA 1.137 57.156 56.100 -0.135 0.000 0.997 53 R CB 0.148 30.396 30.300 -0.088 0.000 0.884 53 R HN 0.285 nan 8.270 nan 0.000 0.462 54 T N -1.855 112.585 114.554 -0.191 0.000 2.978 54 T HA 0.059 4.409 4.350 -0.000 0.000 0.248 54 T C 1.206 175.775 174.700 -0.218 0.000 1.018 54 T CA 0.206 62.233 62.100 -0.122 0.000 1.026 54 T CB 0.445 69.356 68.868 0.071 0.000 1.032 54 T HN 0.257 nan 8.240 nan 0.000 0.485 55 c N 1.171 119.552 118.600 -0.366 0.000 3.580 55 c HA 0.461 5.031 4.570 -0.000 0.000 0.337 55 c C 1.685 175.263 174.090 -0.852 0.000 1.412 55 c CA -1.224 54.760 56.329 -0.575 0.000 1.797 55 c CB -0.620 41.577 42.510 -0.522 0.000 2.470 55 c HN 0.571 nan 8.230 nan 0.000 0.691 56 G N 0.963 109.472 108.800 -0.484 0.000 2.097 56 G HA2 0.349 4.309 3.960 -0.000 0.000 0.256 56 G HA3 0.349 4.309 3.960 -0.000 0.000 0.256 56 G C 0.909 175.643 174.900 -0.277 0.000 1.082 56 G CA 1.024 45.951 45.100 -0.288 0.000 0.956 56 G HN 1.230 nan 8.290 nan 0.000 0.420 57 G N 1.114 109.804 108.800 -0.184 0.000 2.274 57 G HA2 0.249 4.209 3.960 -0.000 0.000 0.251 57 G HA3 0.249 4.209 3.960 -0.000 0.000 0.251 57 G C 0.562 175.309 174.900 -0.255 0.000 0.836 57 G CA 0.476 45.502 45.100 -0.123 0.000 1.246 57 G HN 1.805 nan 8.290 nan 0.000 0.355 58 A N 0.000 122.575 122.820 -0.408 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.839 52.037 -0.330 0.000 0.836 58 A CB 0.000 18.682 19.000 -0.529 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486