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 1gmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD PDEQADICES LHDHADELYR DATA SEQUENCE SCLARF 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 T N 1.083 115.636 114.554 -0.001 0.000 2.828 2 T HA 0.552 4.903 4.350 0.001 0.000 0.290 2 T C 1.074 175.772 174.700 -0.003 0.000 1.019 2 T CA 0.275 62.373 62.100 -0.003 0.000 1.031 2 T CB 1.345 70.210 68.868 -0.003 0.000 1.001 2 T HN 0.883 nan 8.240 nan 0.000 0.531 3 K N 0.229 120.626 120.400 -0.005 0.000 2.097 3 K HA -0.091 4.230 4.320 0.001 0.000 0.205 3 K C 2.272 178.867 176.600 -0.007 0.000 1.050 3 K CA 2.011 58.294 56.287 -0.006 0.000 0.938 3 K CB -1.377 31.119 32.500 -0.007 0.000 0.718 3 K HN 0.834 nan 8.250 nan 0.000 0.442 4 Q N 0.385 120.181 119.800 -0.007 0.000 2.124 4 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 4 Q C 2.016 178.012 176.000 -0.006 0.000 0.977 4 Q CA 2.215 58.013 55.803 -0.008 0.000 0.850 4 Q CB -0.018 28.715 28.738 -0.009 0.000 0.901 4 Q HN 0.800 nan 8.270 nan 0.000 0.429 5 E N -0.153 120.045 120.200 -0.003 0.000 2.072 5 E HA -0.161 4.189 4.350 0.001 0.000 0.190 5 E C 1.802 178.403 176.600 0.001 0.000 0.982 5 E CA 1.021 57.421 56.400 -0.000 0.000 0.803 5 E CB -0.068 29.632 29.700 0.000 0.000 0.755 5 E HN 0.257 nan 8.360 nan 0.000 0.453 6 K N 0.383 120.783 120.400 0.000 0.000 2.063 6 K HA -0.150 4.170 4.320 0.001 0.000 0.208 6 K C 2.007 178.608 176.600 0.001 0.000 1.048 6 K CA 1.677 57.965 56.287 0.002 0.000 0.928 6 K CB -0.011 32.489 32.500 -0.000 0.000 0.713 6 K HN 0.023 nan 8.250 nan 0.000 0.442 7 T N 0.625 115.177 114.554 -0.003 0.000 2.708 7 T HA -0.109 4.241 4.350 0.001 0.000 0.266 7 T C 1.841 176.541 174.700 -0.000 0.000 1.037 7 T CA 1.310 63.406 62.100 -0.007 0.000 1.146 7 T CB -0.302 68.557 68.868 -0.014 0.000 0.865 7 T HN 0.424 nan 8.240 nan 0.000 0.435 8 A N 1.153 123.975 122.820 0.003 0.000 1.908 8 A HA -0.017 4.303 4.320 0.001 0.000 0.218 8 A C 2.303 179.899 177.584 0.020 0.000 1.181 8 A CA 1.299 53.342 52.037 0.010 0.000 0.627 8 A CB -0.869 18.135 19.000 0.006 0.000 0.818 8 A HN 0.472 nan 8.150 nan 0.000 0.445 9 L N -0.489 120.745 121.223 0.018 0.000 2.056 9 L HA -0.183 4.158 4.340 0.001 0.000 0.207 9 L C 2.348 179.240 176.870 0.037 0.000 1.078 9 L CA 1.189 56.043 54.840 0.024 0.000 0.749 9 L CB -0.598 41.472 42.059 0.018 0.000 0.901 9 L HN 0.338 nan 8.230 nan 0.000 0.433 10 N N -0.517 118.202 118.700 0.032 0.000 2.120 10 N HA -0.158 4.582 4.740 0.001 0.000 0.188 10 N C 1.828 177.387 175.510 0.080 0.000 1.024 10 N CA 1.255 54.332 53.050 0.045 0.000 0.852 10 N CB -0.146 38.352 38.487 0.018 0.000 1.003 10 N HN 0.186 nan 8.380 nan 0.000 0.424 11 M N 0.488 120.125 119.600 0.061 0.000 2.175 11 M HA 0.034 4.514 4.480 0.001 0.000 0.264 11 M C 2.059 178.449 176.300 0.150 0.000 1.063 11 M CA 0.724 56.084 55.300 0.100 0.000 1.119 11 M CB -1.039 31.592 32.600 0.052 0.000 1.377 11 M HN 0.100 nan 8.290 nan 0.000 0.415 12 A N -0.106 122.769 122.820 0.092 0.000 1.877 12 A HA -0.217 4.103 4.320 0.001 0.000 0.216 12 A C 2.262 179.892 177.584 0.078 0.000 1.186 12 A CA 2.052 54.133 52.037 0.074 0.000 0.620 12 A CB -0.624 18.403 19.000 0.045 0.000 0.822 12 A HN 0.394 nan 8.150 nan 0.000 0.443 13 R N -0.999 119.553 120.500 0.086 0.000 2.081 13 R HA -0.116 4.225 4.340 0.001 0.000 0.235 13 R C 1.781 178.139 176.300 0.098 0.000 1.131 13 R CA 1.933 58.079 56.100 0.075 0.000 0.960 13 R CB -0.914 29.430 30.300 0.074 0.000 0.856 13 R HN 0.518 nan 8.270 nan 0.000 0.436 14 F N 0.242 120.195 119.950 0.005 0.000 2.102 14 F HA -0.059 4.468 4.527 0.000 0.000 0.298 14 F C 1.801 177.605 175.800 0.007 0.000 1.105 14 F CA 1.636 59.640 58.000 0.006 0.000 1.239 14 F CB -0.229 38.775 39.000 0.007 0.000 0.991 14 F HN 0.006 nan 8.300 nan 0.000 0.474 15 I N 0.286 120.880 120.570 0.039 0.000 2.286 15 I HA -0.270 3.900 4.170 0.001 0.000 0.248 15 I C 2.677 178.723 176.117 -0.117 0.000 1.115 15 I CA 1.429 62.688 61.300 -0.068 0.000 1.392 15 I CB -0.552 37.489 38.000 0.068 0.000 1.065 15 I HN 0.148 nan 8.210 nan 0.000 0.418 16 R N 0.495 120.958 120.500 -0.063 0.000 2.073 16 R HA -0.191 4.150 4.340 0.001 0.000 0.234 16 R C 2.467 178.708 176.300 -0.098 0.000 1.134 16 R CA 1.972 58.037 56.100 -0.058 0.000 0.952 16 R CB -0.318 29.968 30.300 -0.023 0.000 0.850 16 R HN 0.180 nan 8.270 nan 0.000 0.433 17 S N 0.152 115.773 115.700 -0.132 0.000 2.356 17 S HA -0.180 4.290 4.470 0.001 0.000 0.223 17 S C 1.958 176.439 174.600 -0.199 0.000 1.032 17 S CA 1.354 59.466 58.200 -0.146 0.000 1.005 17 S CB -0.131 62.985 63.200 -0.140 0.000 0.867 17 S HN 0.466 nan 8.310 nan 0.000 0.449 18 Q N -0.279 119.317 119.800 -0.340 0.000 2.096 18 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 18 Q C 2.311 178.210 176.000 -0.169 0.000 0.982 18 Q CA 1.963 57.578 55.803 -0.314 0.000 0.850 18 Q CB -0.595 27.865 28.738 -0.463 0.000 0.901 18 Q HN 0.578 nan 8.270 nan 0.000 0.422 19 T N 1.673 116.144 114.554 -0.138 0.000 2.746 19 T HA -0.110 4.240 4.350 0.001 0.000 0.267 19 T C 1.970 176.633 174.700 -0.062 0.000 1.039 19 T CA 0.853 62.906 62.100 -0.079 0.000 1.142 19 T CB -0.223 68.610 68.868 -0.058 0.000 0.866 19 T HN 0.171 nan 8.240 nan 0.000 0.444 20 L N 0.730 121.914 121.223 -0.066 0.000 2.046 20 L HA -0.127 4.213 4.340 0.001 0.000 0.208 20 L C 2.932 179.774 176.870 -0.046 0.000 1.077 20 L CA 1.292 56.103 54.840 -0.048 0.000 0.747 20 L CB -1.053 40.978 42.059 -0.046 0.000 0.896 20 L HN 0.302 nan 8.230 nan 0.000 0.432 21 T N 0.154 114.672 114.554 -0.059 0.000 2.777 21 T HA -0.181 4.169 4.350 0.001 0.000 0.266 21 T C 1.803 176.479 174.700 -0.040 0.000 1.040 21 T CA 1.284 63.355 62.100 -0.049 0.000 1.141 21 T CB -0.274 68.558 68.868 -0.059 0.000 0.868 21 T HN 0.147 nan 8.240 nan 0.000 0.444 22 L N 1.112 122.308 121.223 -0.046 0.000 2.012 22 L HA -0.037 4.304 4.340 0.001 0.000 0.210 22 L C 2.052 178.909 176.870 -0.022 0.000 1.073 22 L CA 1.615 56.435 54.840 -0.032 0.000 0.748 22 L CB -0.868 41.171 42.059 -0.033 0.000 0.891 22 L HN 0.099 nan 8.230 nan 0.000 0.431 23 L N -0.058 121.150 121.223 -0.024 0.000 2.042 23 L HA -0.217 4.123 4.340 0.001 0.000 0.210 23 L C 2.643 179.504 176.870 -0.016 0.000 1.076 23 L CA 1.864 56.693 54.840 -0.018 0.000 0.749 23 L CB -1.497 40.551 42.059 -0.019 0.000 0.893 23 L HN 0.533 nan 8.230 nan 0.000 0.432 24 E N -0.718 119.471 120.200 -0.018 0.000 2.077 24 E HA -0.207 4.144 4.350 0.001 0.000 0.193 24 E C 2.083 178.675 176.600 -0.013 0.000 0.989 24 E CA 0.836 57.227 56.400 -0.015 0.000 0.800 24 E CB 0.283 29.973 29.700 -0.017 0.000 0.746 24 E HN 0.264 nan 8.360 nan 0.000 0.452 25 K N 0.408 120.799 120.400 -0.014 0.000 2.057 25 K HA -0.102 4.219 4.320 0.001 0.000 0.206 25 K C 2.267 178.863 176.600 -0.007 0.000 1.050 25 K CA 0.670 56.951 56.287 -0.010 0.000 0.935 25 K CB -0.382 32.111 32.500 -0.012 0.000 0.715 25 K HN 0.253 nan 8.250 nan 0.000 0.439 26 L N 1.376 122.595 121.223 -0.007 0.000 2.131 26 L HA -0.148 4.193 4.340 0.001 0.000 0.210 26 L C 2.179 179.047 176.870 -0.004 0.000 1.092 26 L CA 0.825 55.662 54.840 -0.004 0.000 0.759 26 L CB -0.415 41.642 42.059 -0.003 0.000 0.903 26 L HN 0.268 nan 8.230 nan 0.000 0.435 27 N N 0.211 118.907 118.700 -0.006 0.000 2.519 27 N HA -0.186 4.555 4.740 0.001 0.000 0.186 27 N C 1.426 176.933 175.510 -0.005 0.000 1.062 27 N CA 0.867 53.913 53.050 -0.006 0.000 0.910 27 N CB 0.223 38.706 38.487 -0.007 0.000 0.958 27 N HN 0.461 nan 8.380 nan 0.000 0.445 28 E N -0.409 119.788 120.200 -0.004 0.000 2.318 28 E HA 0.108 4.458 4.350 0.001 0.000 0.193 28 E C 0.123 176.721 176.600 -0.002 0.000 0.998 28 E CA 0.141 56.539 56.400 -0.003 0.000 0.859 28 E CB 0.350 30.048 29.700 -0.003 0.000 0.812 28 E HN 0.298 nan 8.360 nan 0.000 0.492 29 L N 1.474 122.697 121.223 -0.001 0.000 2.399 29 L HA 0.261 4.601 4.340 0.001 0.000 0.265 29 L C 0.210 177.080 176.870 -0.000 0.000 1.089 29 L CA -1.165 53.675 54.840 0.000 0.000 0.802 29 L CB 0.428 42.488 42.059 0.002 0.000 1.180 29 L HN -0.004 nan 8.230 nan 0.000 0.454 30 D N 0.388 120.788 120.400 0.000 0.000 2.360 30 D HA 0.143 4.783 4.640 0.001 0.000 0.242 30 D C -2.034 174.266 176.300 -0.000 0.000 1.184 30 D CA -1.425 52.575 54.000 -0.000 0.000 0.930 30 D CB 0.410 41.210 40.800 0.000 0.000 1.161 30 D HN 0.189 nan 8.370 nan 0.000 0.447 31 P HA -0.203 nan 4.420 nan 0.000 0.218 31 P C 0.581 177.880 177.300 -0.000 0.000 1.154 31 P CA 1.365 64.464 63.100 -0.002 0.000 0.872 31 P CB 0.066 31.764 31.700 -0.003 0.000 0.790 32 D N -0.813 119.587 120.400 0.001 0.000 2.097 32 D HA -0.144 4.496 4.640 0.001 0.000 0.195 32 D C 1.961 178.264 176.300 0.004 0.000 0.989 32 D CA 1.176 55.177 54.000 0.002 0.000 0.827 32 D CB -0.549 40.252 40.800 0.002 0.000 0.966 32 D HN 0.295 nan 8.370 nan 0.000 0.456 33 E N 0.270 120.473 120.200 0.005 0.000 2.072 33 E HA -0.154 4.197 4.350 0.001 0.000 0.191 33 E C 2.217 178.822 176.600 0.008 0.000 0.985 33 E CA 0.721 57.126 56.400 0.007 0.000 0.801 33 E CB -0.015 29.689 29.700 0.006 0.000 0.750 33 E HN 0.346 nan 8.360 nan 0.000 0.452 34 Q N 0.131 119.934 119.800 0.005 0.000 2.061 34 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 34 Q C 2.318 178.322 176.000 0.007 0.000 0.984 34 Q CA 1.408 57.214 55.803 0.005 0.000 0.846 34 Q CB -0.223 28.516 28.738 0.001 0.000 0.902 34 Q HN 0.271 nan 8.270 nan 0.000 0.421 35 A N 1.391 124.213 122.820 0.004 0.000 1.902 35 A HA -0.229 4.091 4.320 0.001 0.000 0.217 35 A C 1.713 179.304 177.584 0.011 0.000 1.181 35 A CA 1.773 53.812 52.037 0.003 0.000 0.623 35 A CB -0.465 18.535 19.000 -0.000 0.000 0.818 35 A HN 0.263 nan 8.150 nan 0.000 0.443 36 D N -0.017 120.392 120.400 0.014 0.000 2.097 36 D HA -0.127 4.513 4.640 0.001 0.000 0.195 36 D C 1.948 178.266 176.300 0.031 0.000 0.989 36 D CA 1.090 55.102 54.000 0.020 0.000 0.827 36 D CB -0.249 40.562 40.800 0.018 0.000 0.966 36 D HN 0.294 nan 8.370 nan 0.000 0.456 37 I N 1.009 121.597 120.570 0.030 0.000 2.226 37 I HA -0.241 3.929 4.170 0.001 0.000 0.245 37 I C 2.634 178.781 176.117 0.051 0.000 1.100 37 I CA 0.649 61.972 61.300 0.040 0.000 1.374 37 I CB -1.148 36.869 38.000 0.028 0.000 1.057 37 I HN 0.108 nan 8.210 nan 0.000 0.413 38 C N 0.397 119.720 119.300 0.038 0.000 2.429 38 C HA -0.168 4.293 4.460 0.001 0.000 0.277 38 C C 2.808 177.838 174.990 0.067 0.000 1.262 38 C CA 0.894 59.938 59.018 0.043 0.000 1.733 38 C CB -0.817 26.932 27.740 0.015 0.000 2.010 38 C HN 0.482 nan 8.230 nan 0.000 0.483 39 E N 0.771 121.003 120.200 0.053 0.000 2.077 39 E HA -0.150 4.201 4.350 0.001 0.000 0.193 39 E C 2.354 179.004 176.600 0.084 0.000 0.989 39 E CA 1.534 57.972 56.400 0.064 0.000 0.800 39 E CB -0.361 29.360 29.700 0.036 0.000 0.746 39 E HN 0.482 nan 8.360 nan 0.000 0.452 40 S N -0.867 114.881 115.700 0.080 0.000 2.368 40 S HA -0.031 4.439 4.470 0.001 0.000 0.224 40 S C 1.850 176.558 174.600 0.181 0.000 1.029 40 S CA 0.868 59.129 58.200 0.102 0.000 0.988 40 S CB -0.242 63.036 63.200 0.130 0.000 0.838 40 S HN 0.292 nan 8.310 nan 0.000 0.462 41 L N 0.544 121.867 121.223 0.167 0.000 2.083 41 L HA -0.113 4.228 4.340 0.001 0.000 0.209 41 L C 2.627 179.593 176.870 0.160 0.000 1.083 41 L CA 1.641 56.583 54.840 0.169 0.000 0.752 41 L CB -0.699 41.426 42.059 0.111 0.000 0.899 41 L HN 0.521 nan 8.230 nan 0.000 0.433 42 H N -0.239 118.860 119.070 0.049 0.000 2.357 42 H HA -0.208 4.348 4.556 -0.000 0.000 0.301 42 H C 1.755 177.094 175.328 0.018 0.000 1.082 42 H CA 1.990 58.053 56.048 0.026 0.000 1.342 42 H CB 0.315 30.081 29.762 0.007 0.000 1.389 42 H HN 0.309 nan 8.280 nan 0.000 0.511 43 D N -0.551 119.825 120.400 -0.039 0.000 2.117 43 D HA -0.134 4.507 4.640 0.001 0.000 0.197 43 D C 2.024 178.221 176.300 -0.171 0.000 0.987 43 D CA 1.283 55.196 54.000 -0.145 0.000 0.829 43 D CB -0.155 40.554 40.800 -0.151 0.000 0.961 43 D HN 0.491 nan 8.370 nan 0.000 0.460 44 H N -0.955 118.097 119.070 -0.030 0.000 2.423 44 H HA 0.120 4.676 4.556 0.001 0.000 0.297 44 H C 1.972 177.285 175.328 -0.026 0.000 1.075 44 H CA 1.192 57.230 56.048 -0.017 0.000 1.342 44 H CB 0.085 29.849 29.762 0.003 0.000 1.395 44 H HN 0.179 nan 8.280 nan 0.000 0.530 45 A N 0.625 123.476 122.820 0.052 0.000 1.930 45 A HA -0.183 4.137 4.320 0.001 0.000 0.217 45 A C 1.731 179.303 177.584 -0.020 0.000 1.175 45 A CA 1.899 53.941 52.037 0.007 0.000 0.627 45 A CB -0.178 18.801 19.000 -0.036 0.000 0.815 45 A HN 0.308 nan 8.150 nan 0.000 0.443 46 D N -0.268 120.059 120.400 -0.122 0.000 2.144 46 D HA -0.093 4.547 4.640 0.001 0.000 0.200 46 D C 1.995 178.323 176.300 0.047 0.000 0.978 46 D CA 1.014 54.979 54.000 -0.057 0.000 0.833 46 D CB -0.195 40.515 40.800 -0.151 0.000 0.961 46 D HN 0.447 nan 8.370 nan 0.000 0.470 47 E N 0.143 120.352 120.200 0.015 0.000 2.077 47 E HA -0.130 4.221 4.350 0.001 0.000 0.193 47 E C 2.236 178.871 176.600 0.057 0.000 0.989 47 E CA 0.451 56.869 56.400 0.030 0.000 0.800 47 E CB -0.195 29.523 29.700 0.030 0.000 0.746 47 E HN 0.234 nan 8.360 nan 0.000 0.452 48 L N 0.211 121.486 121.223 0.087 0.000 2.046 48 L HA -0.182 4.159 4.340 0.001 0.000 0.208 48 L C 2.401 179.342 176.870 0.119 0.000 1.077 48 L CA 1.322 56.216 54.840 0.091 0.000 0.747 48 L CB -0.941 41.180 42.059 0.102 0.000 0.896 48 L HN 0.163 nan 8.230 nan 0.000 0.432 49 Y N 0.439 120.744 120.300 0.007 0.000 2.181 49 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 49 Y C 2.707 178.613 175.900 0.010 0.000 1.146 49 Y CA 1.565 59.675 58.100 0.016 0.000 1.164 49 Y CB -0.171 38.291 38.460 0.003 0.000 0.982 49 Y HN 0.045 nan 8.280 nan 0.000 0.515 50 R N -0.688 119.790 120.500 -0.037 0.000 2.120 50 R HA -0.146 4.195 4.340 0.001 0.000 0.234 50 R C 2.688 178.903 176.300 -0.141 0.000 1.123 50 R CA 1.301 57.317 56.100 -0.140 0.000 0.975 50 R CB -0.524 29.750 30.300 -0.044 0.000 0.866 50 R HN 0.398 nan 8.270 nan 0.000 0.446 51 S N 0.059 115.708 115.700 -0.086 0.000 2.383 51 S HA -0.149 4.322 4.470 0.001 0.000 0.227 51 S C 2.109 176.611 174.600 -0.163 0.000 1.026 51 S CA 1.216 59.356 58.200 -0.099 0.000 0.981 51 S CB -0.213 62.956 63.200 -0.052 0.000 0.818 51 S HN 0.441 nan 8.310 nan 0.000 0.472 52 C N 1.159 120.377 119.300 -0.137 0.000 2.446 52 C HA 0.178 4.639 4.460 0.001 0.000 0.277 52 C C 2.603 177.481 174.990 -0.188 0.000 1.275 52 C CA 0.423 59.359 59.018 -0.136 0.000 1.727 52 C CB -1.570 26.213 27.740 0.071 0.000 2.010 52 C HN 0.596 nan 8.230 nan 0.000 0.486 53 L N 1.066 122.149 121.223 -0.233 0.000 2.083 53 L HA -0.178 4.162 4.340 0.001 0.000 0.209 53 L C 2.878 179.652 176.870 -0.160 0.000 1.083 53 L CA 1.704 56.423 54.840 -0.201 0.000 0.752 53 L CB -0.807 41.070 42.059 -0.303 0.000 0.899 53 L HN 0.355 nan 8.230 nan 0.000 0.433 54 A N -0.069 122.636 122.820 -0.191 0.000 1.930 54 A HA -0.162 4.159 4.320 0.001 0.000 0.217 54 A C 2.511 179.954 177.584 -0.235 0.000 1.175 54 A CA 1.451 53.386 52.037 -0.169 0.000 0.627 54 A CB -0.426 18.487 19.000 -0.144 0.000 0.815 54 A HN 0.304 nan 8.150 nan 0.000 0.443 55 R N -1.676 118.571 120.500 -0.421 0.000 2.148 55 R HA 0.159 4.499 4.340 0.001 0.000 0.223 55 R C 0.088 175.965 176.300 -0.705 0.000 1.088 55 R CA 1.044 56.744 56.100 -0.667 0.000 0.985 55 R CB -0.966 28.698 30.300 -1.059 0.000 0.880 55 R HN 0.585 nan 8.270 nan 0.000 0.451 56 F N 0.000 119.923 119.950 -0.045 0.000 0.000 56 F HA 0.000 4.528 4.527 0.001 0.000 0.000 56 F CA 0.000 57.978 58.000 -0.037 0.000 0.000 56 F CB 0.000 38.981 39.000 -0.032 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000