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 3hs2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAEF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 Q N 1.590 121.398 119.800 0.013 0.000 2.337 2 Q HA 0.555 4.894 4.340 -0.001 0.000 0.270 2 Q C -0.609 175.396 176.000 0.008 0.000 1.002 2 Q CA 0.566 56.374 55.803 0.009 0.000 0.888 2 Q CB 1.205 29.947 28.738 0.006 0.000 1.222 2 Q HN 0.655 nan 8.270 nan 0.000 0.400 3 S N 1.191 116.896 115.700 0.008 0.000 2.594 3 S HA 0.783 5.252 4.470 -0.001 0.000 0.296 3 S C -0.638 173.967 174.600 0.009 0.000 1.124 3 S CA -0.337 57.869 58.200 0.009 0.000 1.011 3 S CB 0.130 63.337 63.200 0.011 0.000 1.016 3 S HN 1.158 nan 8.310 nan 0.000 0.485 4 I N 1.880 122.456 120.570 0.010 0.000 2.934 4 I HA 0.706 4.875 4.170 -0.001 0.000 0.306 4 I C -0.432 175.699 176.117 0.024 0.000 1.110 4 I CA -1.249 60.056 61.300 0.009 0.000 1.019 4 I CB 2.087 40.083 38.000 -0.006 0.000 1.227 4 I HN 0.623 nan 8.210 nan 0.000 0.434 5 N N 2.335 121.053 118.700 0.030 0.000 2.434 5 N HA 0.203 4.943 4.740 -0.001 0.000 0.266 5 N C 0.318 175.879 175.510 0.086 0.000 1.223 5 N CA -0.519 52.571 53.050 0.067 0.000 0.972 5 N CB 0.525 39.052 38.487 0.066 0.000 1.207 5 N HN 0.799 nan 8.380 nan 0.000 0.525 6 F N 0.588 120.534 119.950 -0.007 0.000 2.069 6 F HA -0.108 4.418 4.527 -0.000 0.000 0.298 6 F C 2.057 177.853 175.800 -0.007 0.000 1.113 6 F CA 1.617 59.613 58.000 -0.007 0.000 1.214 6 F CB -0.127 38.869 39.000 -0.007 0.000 0.978 6 F HN 0.477 nan 8.300 nan 0.000 0.474 7 R N -0.622 119.893 120.500 0.024 0.000 2.117 7 R HA -0.156 4.183 4.340 -0.001 0.000 0.243 7 R C 2.007 178.216 176.300 -0.152 0.000 1.143 7 R CA 2.014 58.065 56.100 -0.082 0.000 0.968 7 R CB -1.464 28.859 30.300 0.038 0.000 0.863 7 R HN 0.271 nan 8.270 nan 0.000 0.444 8 T N 0.908 115.404 114.554 -0.095 0.000 2.857 8 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 8 T C 2.070 176.696 174.700 -0.122 0.000 1.048 8 T CA 1.172 63.222 62.100 -0.083 0.000 1.139 8 T CB -0.186 68.658 68.868 -0.040 0.000 0.874 8 T HN 0.422 nan 8.240 nan 0.000 0.455 9 A N 1.526 124.247 122.820 -0.164 0.000 1.877 9 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 9 A C 2.442 179.889 177.584 -0.230 0.000 1.186 9 A CA 1.792 53.724 52.037 -0.175 0.000 0.620 9 A CB -0.749 18.150 19.000 -0.169 0.000 0.822 9 A HN 0.326 nan 8.150 nan 0.000 0.443 10 R N -0.649 119.623 120.500 -0.381 0.000 2.115 10 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 10 R C 2.108 178.292 176.300 -0.193 0.000 1.100 10 R CA 1.463 57.355 56.100 -0.348 0.000 0.980 10 R CB -1.225 28.749 30.300 -0.544 0.000 0.875 10 R HN 0.677 nan 8.270 nan 0.000 0.445 11 G N -1.260 107.444 108.800 -0.161 0.000 2.939 11 G HA2 0.031 3.990 3.960 -0.001 0.000 0.210 11 G HA3 0.031 3.990 3.960 -0.001 0.000 0.210 11 G C 0.467 175.323 174.900 -0.074 0.000 1.160 11 G CA 0.177 45.218 45.100 -0.098 0.000 0.770 11 G HN 0.580 nan 8.290 nan 0.000 0.543 12 N N -0.373 118.279 118.700 -0.081 0.000 2.466 12 N HA 0.195 4.934 4.740 -0.001 0.000 0.272 12 N C 1.003 176.478 175.510 -0.058 0.000 1.455 12 N CA -0.336 52.678 53.050 -0.059 0.000 0.875 12 N CB 0.995 39.453 38.487 -0.050 0.000 1.372 12 N HN 0.039 nan 8.380 nan 0.000 0.492 13 L N 0.118 121.300 121.223 -0.068 0.000 2.046 13 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 13 L C 1.900 178.744 176.870 -0.043 0.000 1.077 13 L CA 1.827 56.630 54.840 -0.062 0.000 0.747 13 L CB -0.441 41.576 42.059 -0.069 0.000 0.896 13 L HN 0.136 nan 8.230 nan 0.000 0.432 14 S N -0.183 115.494 115.700 -0.037 0.000 2.353 14 S HA -0.232 4.237 4.470 -0.001 0.000 0.222 14 S C 1.696 176.281 174.600 -0.025 0.000 1.035 14 S CA 1.663 59.846 58.200 -0.028 0.000 1.025 14 S CB -0.433 62.752 63.200 -0.024 0.000 0.902 14 S HN 0.701 nan 8.310 nan 0.000 0.440 15 E N 0.811 120.996 120.200 -0.026 0.000 2.204 15 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 15 E C 1.921 178.508 176.600 -0.023 0.000 0.990 15 E CA 1.117 57.503 56.400 -0.022 0.000 0.821 15 E CB -0.431 29.256 29.700 -0.022 0.000 0.750 15 E HN 0.332 nan 8.360 nan 0.000 0.477 16 V N 1.806 121.703 119.914 -0.029 0.000 2.358 16 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 16 V C 2.363 178.442 176.094 -0.024 0.000 1.047 16 V CA 1.375 63.658 62.300 -0.028 0.000 1.035 16 V CB -0.397 31.403 31.823 -0.037 0.000 0.658 16 V HN 0.259 nan 8.190 nan 0.000 0.452 17 L N 0.039 121.246 121.223 -0.026 0.000 2.156 17 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 17 L C 2.444 179.304 176.870 -0.018 0.000 1.095 17 L CA 1.066 55.893 54.840 -0.022 0.000 0.770 17 L CB -0.666 41.379 42.059 -0.023 0.000 0.914 17 L HN 0.387 nan 8.230 nan 0.000 0.439 18 N N 0.326 119.016 118.700 -0.016 0.000 2.058 18 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 18 N C 1.604 177.107 175.510 -0.011 0.000 1.037 18 N CA 1.228 54.270 53.050 -0.013 0.000 0.848 18 N CB -0.558 37.922 38.487 -0.012 0.000 1.021 18 N HN 0.259 nan 8.380 nan 0.000 0.422 19 N N 0.820 119.513 118.700 -0.011 0.000 2.061 19 N HA -0.114 4.626 4.740 -0.001 0.000 0.193 19 N C 1.896 177.402 175.510 -0.007 0.000 1.030 19 N CA 0.731 53.776 53.050 -0.008 0.000 0.856 19 N CB -0.713 37.769 38.487 -0.009 0.000 1.023 19 N HN 0.035 nan 8.380 nan 0.000 0.424 20 V N 1.395 121.303 119.914 -0.010 0.000 2.343 20 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 20 V C 2.341 178.429 176.094 -0.011 0.000 1.051 20 V CA 1.847 64.141 62.300 -0.011 0.000 1.036 20 V CB -0.565 31.247 31.823 -0.018 0.000 0.654 20 V HN 0.449 nan 8.190 nan 0.000 0.451 21 E N 0.703 120.896 120.200 -0.012 0.000 2.204 21 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 21 E C 1.794 178.389 176.600 -0.008 0.000 0.990 21 E CA 1.255 57.648 56.400 -0.011 0.000 0.821 21 E CB -0.201 29.493 29.700 -0.011 0.000 0.750 21 E HN 0.586 nan 8.360 nan 0.000 0.477 22 A N -0.182 122.634 122.820 -0.006 0.000 2.276 22 A HA 0.338 4.657 4.320 -0.001 0.000 0.212 22 A C 1.503 179.088 177.584 0.002 0.000 1.230 22 A CA 0.710 52.746 52.037 -0.002 0.000 0.844 22 A CB -0.374 18.625 19.000 -0.002 0.000 0.860 22 A HN 0.501 nan 8.150 nan 0.000 0.486 23 G N -0.893 107.908 108.800 0.001 0.000 2.179 23 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 23 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 23 G C 0.033 174.943 174.900 0.017 0.000 0.990 23 G CA 0.189 45.294 45.100 0.008 0.000 0.646 23 G HN 0.657 nan 8.290 nan 0.000 0.517 24 E N 1.007 121.214 120.200 0.011 0.000 2.338 24 E HA 0.436 4.785 4.350 -0.001 0.000 0.272 24 E C -0.045 176.566 176.600 0.018 0.000 1.029 24 E CA -0.220 56.189 56.400 0.015 0.000 0.872 24 E CB 0.333 30.038 29.700 0.007 0.000 1.015 24 E HN 0.479 nan 8.360 nan 0.000 0.417 25 E N 2.582 122.800 120.200 0.029 0.000 2.156 25 E HA 0.298 4.647 4.350 -0.001 0.000 0.279 25 E C -1.200 175.410 176.600 0.017 0.000 0.965 25 E CA -0.645 55.774 56.400 0.031 0.000 0.789 25 E CB 1.927 31.663 29.700 0.061 0.000 1.098 25 E HN 0.164 nan 8.360 nan 0.000 0.397 26 V N 3.370 123.287 119.914 0.005 0.000 2.444 26 V HA 0.152 4.272 4.120 -0.001 0.000 0.294 26 V C -0.140 175.953 176.094 -0.001 0.000 1.022 26 V CA -0.716 61.584 62.300 0.000 0.000 0.850 26 V CB 1.595 33.413 31.823 -0.008 0.000 0.992 26 V HN 0.671 nan 8.190 nan 0.000 0.426 27 E N 5.057 125.260 120.200 0.005 0.000 2.259 27 E HA 0.481 4.830 4.350 -0.001 0.000 0.281 27 E C -1.105 175.502 176.600 0.012 0.000 1.027 27 E CA -0.491 55.914 56.400 0.008 0.000 0.838 27 E CB 1.050 30.757 29.700 0.012 0.000 1.066 27 E HN 0.624 nan 8.360 nan 0.000 0.401 28 I N 4.437 125.018 120.570 0.019 0.000 2.339 28 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 28 I C 0.305 176.453 176.117 0.052 0.000 0.994 28 I CA -0.621 60.703 61.300 0.039 0.000 1.191 28 I CB 1.617 39.649 38.000 0.052 0.000 1.343 28 I HN 0.524 nan 8.210 nan 0.000 0.458 29 T N 3.749 118.339 114.554 0.060 0.000 2.929 29 T HA 0.661 5.011 4.350 -0.001 0.000 0.284 29 T C -0.190 174.557 174.700 0.078 0.000 1.014 29 T CA -0.930 61.202 62.100 0.053 0.000 1.051 29 T CB 1.967 70.857 68.868 0.038 0.000 1.028 29 T HN 0.525 nan 8.240 nan 0.000 0.485 30 R N 0.215 120.740 120.500 0.042 0.000 2.673 30 R HA 0.517 4.856 4.340 -0.001 0.000 0.281 30 R C -0.508 175.787 176.300 -0.009 0.000 0.991 30 R CA -1.081 55.028 56.100 0.014 0.000 0.896 30 R CB 2.148 32.422 30.300 -0.044 0.000 1.201 30 R HN 0.822 nan 8.270 nan 0.000 0.457 31 R N 0.340 120.830 120.500 -0.018 0.000 2.421 31 R HA 0.290 4.630 4.340 -0.001 0.000 0.305 31 R C 0.814 177.094 176.300 -0.032 0.000 1.039 31 R CA 0.230 56.320 56.100 -0.018 0.000 1.003 31 R CB -0.660 29.632 30.300 -0.013 0.000 0.959 31 R HN 1.066 nan 8.270 nan 0.000 0.427 32 G N 0.925 109.712 108.800 -0.022 0.000 2.153 32 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.252 32 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.252 32 G C 0.032 174.915 174.900 -0.029 0.000 0.994 32 G CA 0.491 45.577 45.100 -0.024 0.000 0.698 32 G HN 0.740 nan 8.290 nan 0.000 0.521 33 R N -0.462 120.021 120.500 -0.028 0.000 2.867 33 R HA 0.544 4.883 4.340 -0.001 0.000 0.268 33 R C -0.317 175.974 176.300 -0.015 0.000 1.014 33 R CA -0.990 55.093 56.100 -0.029 0.000 0.946 33 R CB 0.784 31.055 30.300 -0.049 0.000 1.208 33 R HN 0.202 nan 8.270 nan 0.000 0.477 34 E N 2.019 122.212 120.200 -0.012 0.000 2.354 34 E HA 0.308 4.657 4.350 -0.001 0.000 0.269 34 E C -1.935 174.666 176.600 0.001 0.000 1.036 34 E CA -1.849 54.549 56.400 -0.004 0.000 0.876 34 E CB 0.135 29.833 29.700 -0.002 0.000 1.009 34 E HN 0.201 nan 8.360 nan 0.000 0.416 35 P HA 0.259 nan 4.420 nan 0.000 0.274 35 P C -1.101 176.204 177.300 0.009 0.000 1.231 35 P CA -0.317 62.791 63.100 0.012 0.000 0.790 35 P CB 0.859 32.567 31.700 0.013 0.000 0.951 36 A N 1.643 124.470 122.820 0.011 0.000 2.322 36 A HA 0.707 5.026 4.320 -0.001 0.000 0.327 36 A C -0.960 176.618 177.584 -0.011 0.000 1.134 36 A CA -0.628 51.407 52.037 -0.003 0.000 0.831 36 A CB 1.152 20.153 19.000 0.003 0.000 1.288 36 A HN 0.341 nan 8.150 nan 0.000 0.472 37 V N 1.533 121.424 119.914 -0.038 0.000 2.604 37 V HA 0.471 4.590 4.120 -0.001 0.000 0.305 37 V C -0.548 175.497 176.094 -0.081 0.000 1.043 37 V CA -0.353 61.920 62.300 -0.045 0.000 0.888 37 V CB 1.621 33.422 31.823 -0.036 0.000 0.995 37 V HN 0.788 nan 8.190 nan 0.000 0.429 38 I N 5.259 125.793 120.570 -0.060 0.000 2.362 38 I HA 0.807 4.977 4.170 -0.001 0.000 0.289 38 I C -1.099 174.982 176.117 -0.061 0.000 0.994 38 I CA -0.350 60.906 61.300 -0.073 0.000 1.158 38 I CB 1.447 39.417 38.000 -0.049 0.000 1.315 38 I HN 0.506 nan 8.210 nan 0.000 0.451 39 V N 6.129 125.992 119.914 -0.085 0.000 3.114 39 V HA 0.508 4.627 4.120 -0.001 0.000 0.308 39 V C -0.279 175.788 176.094 -0.045 0.000 1.168 39 V CA -0.298 61.972 62.300 -0.049 0.000 1.015 39 V CB 2.614 34.422 31.823 -0.025 0.000 1.050 39 V HN 0.884 nan 8.190 nan 0.000 0.433 40 S N 4.218 119.901 115.700 -0.029 0.000 2.552 40 S HA 0.080 4.550 4.470 -0.001 0.000 0.289 40 S C 1.090 175.689 174.600 -0.002 0.000 1.304 40 S CA 0.859 59.045 58.200 -0.024 0.000 1.063 40 S CB 0.662 63.843 63.200 -0.031 0.000 0.848 40 S HN 0.991 nan 8.310 nan 0.000 0.499 41 K N 3.031 123.440 120.400 0.014 0.000 2.103 41 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 41 K C 2.204 178.831 176.600 0.045 0.000 1.048 41 K CA 1.433 57.757 56.287 0.062 0.000 0.930 41 K CB -0.830 31.697 32.500 0.045 0.000 0.716 41 K HN 0.846 nan 8.250 nan 0.000 0.444 42 A N 0.701 123.518 122.820 -0.006 0.000 1.883 42 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 42 A C 2.222 179.749 177.584 -0.096 0.000 1.186 42 A CA 2.300 54.315 52.037 -0.038 0.000 0.624 42 A CB -1.137 17.840 19.000 -0.038 0.000 0.822 42 A HN 0.442 nan 8.150 nan 0.000 0.444 43 T N -0.848 113.619 114.554 -0.144 0.000 2.684 43 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 43 T C 1.633 176.046 174.700 -0.479 0.000 1.036 43 T CA 1.669 63.551 62.100 -0.364 0.000 1.148 43 T CB -0.401 68.250 68.868 -0.361 0.000 0.863 43 T HN 0.439 nan 8.240 nan 0.000 0.436 44 F N 2.292 122.043 119.950 -0.332 0.000 2.134 44 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 44 F C 2.344 178.093 175.800 -0.084 0.000 1.097 44 F CA 1.115 59.012 58.000 -0.172 0.000 1.264 44 F CB -0.324 38.640 39.000 -0.060 0.000 1.001 44 F HN 0.046 nan 8.300 nan 0.000 0.479 45 E N 0.419 120.545 120.200 -0.123 0.000 2.085 45 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 45 E C 2.418 178.925 176.600 -0.155 0.000 0.994 45 E CA 1.272 57.572 56.400 -0.167 0.000 0.801 45 E CB -0.844 28.817 29.700 -0.064 0.000 0.743 45 E HN 0.469 nan 8.360 nan 0.000 0.453 46 A N 0.730 123.470 122.820 -0.134 0.000 1.930 46 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 46 A C 2.008 179.619 177.584 0.044 0.000 1.175 46 A CA 1.063 53.061 52.037 -0.065 0.000 0.627 46 A CB -0.664 18.290 19.000 -0.078 0.000 0.815 46 A HN 0.175 nan 8.150 nan 0.000 0.443 47 Y N 1.037 121.285 120.300 -0.087 0.000 2.145 47 Y HA -0.220 4.329 4.550 -0.002 0.000 0.286 47 Y C 2.489 178.302 175.900 -0.145 0.000 1.145 47 Y CA 1.431 59.479 58.100 -0.085 0.000 1.148 47 Y CB -0.753 37.685 38.460 -0.036 0.000 0.981 47 Y HN 0.603 nan 8.280 nan 0.000 0.507 48 K N 0.017 120.352 120.400 -0.108 0.000 2.062 48 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 48 K C 2.284 178.828 176.600 -0.094 0.000 1.051 48 K CA 1.512 57.696 56.287 -0.172 0.000 0.941 48 K CB -0.481 31.801 32.500 -0.362 0.000 0.719 48 K HN -0.068 nan 8.250 nan 0.000 0.440 49 K N 1.029 121.379 120.400 -0.083 0.000 2.044 49 K HA -0.113 4.207 4.320 -0.001 0.000 0.210 49 K C 2.302 178.890 176.600 -0.021 0.000 1.049 49 K CA 1.465 57.723 56.287 -0.047 0.000 0.927 49 K CB -1.011 31.465 32.500 -0.039 0.000 0.713 49 K HN 0.490 nan 8.250 nan 0.000 0.443 50 A N -0.049 122.772 122.820 0.002 0.000 2.015 50 A HA 0.187 4.507 4.320 -0.001 0.000 0.219 50 A C 2.440 180.021 177.584 -0.005 0.000 1.163 50 A CA 1.865 53.909 52.037 0.011 0.000 0.646 50 A CB -0.832 18.191 19.000 0.039 0.000 0.806 50 A HN 0.685 nan 8.150 nan 0.000 0.448 51 A N -0.303 122.508 122.820 -0.014 0.000 1.874 51 A HA 0.123 4.443 4.320 -0.001 0.000 0.214 51 A C 1.966 179.537 177.584 -0.021 0.000 1.189 51 A CA 1.229 53.253 52.037 -0.022 0.000 0.615 51 A CB -0.462 18.521 19.000 -0.028 0.000 0.830 51 A HN 0.339 nan 8.150 nan 0.000 0.443 52 L N 0.501 121.708 121.223 -0.027 0.000 1.971 52 L HA -0.252 4.087 4.340 -0.001 0.000 0.215 52 L C 2.750 179.610 176.870 -0.016 0.000 1.072 52 L CA 2.767 57.593 54.840 -0.023 0.000 0.758 52 L CB -2.018 40.024 42.059 -0.028 0.000 0.889 52 L HN 0.647 nan 8.230 nan 0.000 0.433 53 D N -0.964 119.427 120.400 -0.014 0.000 2.182 53 D HA -0.049 4.590 4.640 -0.001 0.000 0.201 53 D C 2.148 178.443 176.300 -0.008 0.000 0.986 53 D CA 1.679 55.673 54.000 -0.010 0.000 0.847 53 D CB -0.264 40.532 40.800 -0.008 0.000 0.942 53 D HN 0.450 nan 8.370 nan 0.000 0.467 54 A N 0.122 122.936 122.820 -0.009 0.000 1.883 54 A HA 0.150 4.469 4.320 -0.001 0.000 0.217 54 A C 2.424 180.003 177.584 -0.008 0.000 1.186 54 A CA 3.137 55.169 52.037 -0.009 0.000 0.624 54 A CB -0.891 18.102 19.000 -0.011 0.000 0.822 54 A HN 0.721 nan 8.150 nan 0.000 0.444 55 E N -2.465 117.730 120.200 -0.009 0.000 2.045 55 E HA 0.386 4.735 4.350 -0.001 0.000 0.190 55 E C 1.146 177.742 176.600 -0.007 0.000 0.968 55 E CA 1.835 58.230 56.400 -0.008 0.000 0.813 55 E CB -1.126 28.569 29.700 -0.008 0.000 0.780 55 E HN 2.244 nan 8.360 nan 0.000 0.455 56 F N 0.000 119.945 119.950 -0.008 0.000 0.000 56 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 56 F CA 0.000 57.996 58.000 -0.007 0.000 0.000 56 F CB 0.000 38.997 39.000 -0.006 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000