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 1f4m_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKQEKTILNM ARFIRSQALT ILEKANELDA DEIADIAESI HDHADEIYRS DATA SEQUENCE ALARFG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.608 174.700 -0.154 0.000 1.109 2 T CA 0.000 61.995 62.100 -0.175 0.000 1.349 2 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 3 K N 1.340 121.675 120.400 -0.108 0.000 2.062 3 K HA 0.169 4.492 4.320 0.004 0.000 0.205 3 K C 2.079 178.628 176.600 -0.085 0.000 1.051 3 K CA 1.700 57.940 56.287 -0.078 0.000 0.941 3 K CB -0.079 32.390 32.500 -0.052 0.000 0.719 3 K HN 0.258 nan 8.250 nan 0.000 0.440 4 Q N 0.447 120.184 119.800 -0.104 0.000 2.119 4 Q HA -0.094 4.249 4.340 0.004 0.000 0.201 4 Q C 1.725 177.644 176.000 -0.136 0.000 0.972 4 Q CA 1.636 57.389 55.803 -0.084 0.000 0.847 4 Q CB 0.034 28.733 28.738 -0.065 0.000 0.903 4 Q HN 0.411 nan 8.270 nan 0.000 0.433 5 E N 0.343 120.335 120.200 -0.347 0.000 2.031 5 E HA -0.181 4.172 4.350 0.004 0.000 0.193 5 E C 1.849 178.361 176.600 -0.146 0.000 0.994 5 E CA 1.092 57.136 56.400 -0.594 0.000 0.800 5 E CB -0.076 29.063 29.700 -0.934 0.000 0.752 5 E HN 0.262 nan 8.360 nan 0.000 0.447 6 K N 0.286 120.622 120.400 -0.106 0.000 2.063 6 K HA -0.126 4.196 4.320 0.004 0.000 0.208 6 K C 2.334 178.949 176.600 0.024 0.000 1.048 6 K CA 1.695 57.971 56.287 -0.018 0.000 0.928 6 K CB -0.262 32.218 32.500 -0.033 0.000 0.713 6 K HN 0.082 nan 8.250 nan 0.000 0.442 7 T N 1.835 116.395 114.554 0.010 0.000 2.674 7 T HA -0.089 4.264 4.350 0.004 0.000 0.265 7 T C 1.983 176.734 174.700 0.085 0.000 1.039 7 T CA 1.148 63.268 62.100 0.034 0.000 1.150 7 T CB -0.214 68.666 68.868 0.020 0.000 0.864 7 T HN 0.128 nan 8.240 nan 0.000 0.427 8 I N 0.532 121.176 120.570 0.124 0.000 2.163 8 I HA -0.162 4.010 4.170 0.004 0.000 0.243 8 I C 2.355 178.608 176.117 0.226 0.000 1.085 8 I CA 1.033 62.453 61.300 0.200 0.000 1.347 8 I CB -0.369 37.840 38.000 0.347 0.000 1.044 8 I HN 0.161 nan 8.210 nan 0.000 0.408 9 L N 1.093 122.472 121.223 0.261 0.000 1.988 9 L HA -0.172 4.171 4.340 0.004 0.000 0.207 9 L C 2.196 179.207 176.870 0.236 0.000 1.071 9 L CA 1.942 56.961 54.840 0.298 0.000 0.744 9 L CB -0.818 41.416 42.059 0.292 0.000 0.893 9 L HN 0.193 nan 8.230 nan 0.000 0.433 10 N N -0.760 118.028 118.700 0.146 0.000 2.244 10 N HA -0.135 4.608 4.740 0.004 0.000 0.183 10 N C 1.727 177.286 175.510 0.081 0.000 1.016 10 N CA 1.584 54.685 53.050 0.085 0.000 0.866 10 N CB -0.217 38.291 38.487 0.036 0.000 0.980 10 N HN 0.436 nan 8.380 nan 0.000 0.430 11 M N -0.069 119.589 119.600 0.098 0.000 2.388 11 M HA 0.120 4.603 4.480 0.004 0.000 0.265 11 M C 1.974 178.344 176.300 0.115 0.000 1.088 11 M CA 0.408 55.784 55.300 0.126 0.000 1.134 11 M CB -0.290 32.372 32.600 0.103 0.000 1.384 11 M HN 0.050 nan 8.290 nan 0.000 0.447 12 A N 0.258 123.133 122.820 0.092 0.000 2.016 12 A HA -0.094 4.229 4.320 0.004 0.000 0.217 12 A C 2.317 179.855 177.584 -0.076 0.000 1.162 12 A CA 1.033 53.103 52.037 0.056 0.000 0.662 12 A CB -0.513 18.569 19.000 0.135 0.000 0.812 12 A HN 0.386 nan 8.150 nan 0.000 0.450 13 R N -1.723 118.672 120.500 -0.176 0.000 2.075 13 R HA -0.043 4.300 4.340 0.004 0.000 0.226 13 R C 1.860 178.081 176.300 -0.131 0.000 1.114 13 R CA 1.327 57.168 56.100 -0.432 0.000 0.972 13 R CB -0.383 29.578 30.300 -0.566 0.000 0.869 13 R HN 0.460 nan 8.270 nan 0.000 0.437 14 F N 1.581 121.444 119.950 -0.145 0.000 2.186 14 F HA -0.058 4.471 4.527 0.003 0.000 0.299 14 F C 1.935 177.699 175.800 -0.061 0.000 1.090 14 F CA 1.072 59.022 58.000 -0.083 0.000 1.307 14 F CB -0.212 38.760 39.000 -0.047 0.000 1.019 14 F HN -0.062 nan 8.300 nan 0.000 0.489 15 I N -0.138 120.388 120.570 -0.073 0.000 2.226 15 I HA -0.315 3.858 4.170 0.004 0.000 0.245 15 I C 2.665 178.681 176.117 -0.167 0.000 1.100 15 I CA 1.331 62.545 61.300 -0.143 0.000 1.374 15 I CB -0.505 37.477 38.000 -0.031 0.000 1.057 15 I HN 0.059 nan 8.210 nan 0.000 0.413 16 R N 0.255 120.664 120.500 -0.152 0.000 2.105 16 R HA -0.214 4.129 4.340 0.004 0.000 0.239 16 R C 2.506 178.767 176.300 -0.064 0.000 1.135 16 R CA 1.924 57.939 56.100 -0.143 0.000 0.967 16 R CB -0.190 29.968 30.300 -0.235 0.000 0.861 16 R HN 0.246 nan 8.270 nan 0.000 0.442 17 S N -0.163 115.440 115.700 -0.162 0.000 2.395 17 S HA -0.105 4.367 4.470 0.004 0.000 0.225 17 S C 1.762 176.218 174.600 -0.240 0.000 1.027 17 S CA 0.912 59.011 58.200 -0.169 0.000 0.965 17 S CB 0.055 63.139 63.200 -0.194 0.000 0.812 17 S HN 0.423 nan 8.310 nan 0.000 0.482 18 Q N 0.367 119.927 119.800 -0.399 0.000 2.167 18 Q HA 0.045 4.387 4.340 0.004 0.000 0.202 18 Q C 2.452 178.353 176.000 -0.165 0.000 0.970 18 Q CA 1.226 56.826 55.803 -0.338 0.000 0.855 18 Q CB -0.333 28.151 28.738 -0.423 0.000 0.911 18 Q HN 0.688 nan 8.270 nan 0.000 0.438 19 A N 0.928 123.680 122.820 -0.112 0.000 1.902 19 A HA -0.142 4.181 4.320 0.004 0.000 0.217 19 A C 2.010 179.570 177.584 -0.039 0.000 1.181 19 A CA 1.045 53.057 52.037 -0.042 0.000 0.623 19 A CB -0.539 18.474 19.000 0.022 0.000 0.818 19 A HN 0.282 nan 8.150 nan 0.000 0.443 20 L N -0.871 120.329 121.223 -0.037 0.000 2.156 20 L HA -0.103 4.240 4.340 0.004 0.000 0.208 20 L C 2.644 179.472 176.870 -0.070 0.000 1.095 20 L CA 1.498 56.295 54.840 -0.070 0.000 0.770 20 L CB -0.855 41.160 42.059 -0.073 0.000 0.914 20 L HN 0.330 nan 8.230 nan 0.000 0.439 21 T N 0.323 114.832 114.554 -0.075 0.000 2.788 21 T HA -0.126 4.226 4.350 0.004 0.000 0.268 21 T C 1.933 176.600 174.700 -0.055 0.000 1.044 21 T CA 1.213 63.273 62.100 -0.066 0.000 1.139 21 T CB -0.101 68.720 68.868 -0.079 0.000 0.867 21 T HN 0.206 nan 8.240 nan 0.000 0.454 22 I N 0.628 121.163 120.570 -0.057 0.000 2.394 22 I HA -0.070 4.103 4.170 0.004 0.000 0.251 22 I C 2.328 178.420 176.117 -0.041 0.000 1.136 22 I CA 0.838 62.111 61.300 -0.044 0.000 1.425 22 I CB -0.293 37.683 38.000 -0.040 0.000 1.079 22 I HN 0.214 nan 8.210 nan 0.000 0.425 23 L N 0.574 121.767 121.223 -0.050 0.000 2.083 23 L HA -0.219 4.124 4.340 0.004 0.000 0.209 23 L C 2.624 179.465 176.870 -0.047 0.000 1.083 23 L CA 1.546 56.354 54.840 -0.053 0.000 0.752 23 L CB -0.218 41.796 42.059 -0.075 0.000 0.899 23 L HN 0.224 nan 8.230 nan 0.000 0.433 24 E N 0.458 120.630 120.200 -0.047 0.000 2.047 24 E HA -0.207 4.146 4.350 0.004 0.000 0.191 24 E C 2.134 178.716 176.600 -0.030 0.000 0.987 24 E CA 1.217 57.594 56.400 -0.038 0.000 0.799 24 E CB -0.106 29.573 29.700 -0.037 0.000 0.752 24 E HN 0.495 nan 8.360 nan 0.000 0.449 25 K N 0.586 120.969 120.400 -0.028 0.000 2.147 25 K HA -0.051 4.272 4.320 0.004 0.000 0.205 25 K C 2.092 178.680 176.600 -0.020 0.000 1.049 25 K CA 1.140 57.414 56.287 -0.022 0.000 0.936 25 K CB -0.097 32.391 32.500 -0.020 0.000 0.722 25 K HN 0.042 nan 8.250 nan 0.000 0.446 26 A N 1.806 124.612 122.820 -0.023 0.000 1.898 26 A HA -0.160 4.162 4.320 0.004 0.000 0.216 26 A C 1.933 179.505 177.584 -0.021 0.000 1.181 26 A CA 1.320 53.345 52.037 -0.021 0.000 0.620 26 A CB -0.427 18.559 19.000 -0.023 0.000 0.819 26 A HN 0.223 nan 8.150 nan 0.000 0.442 27 N N -0.096 118.589 118.700 -0.025 0.000 2.120 27 N HA -0.160 4.583 4.740 0.004 0.000 0.188 27 N C 1.714 177.213 175.510 -0.019 0.000 1.024 27 N CA 1.667 54.703 53.050 -0.023 0.000 0.852 27 N CB -0.255 38.216 38.487 -0.028 0.000 1.003 27 N HN 0.659 nan 8.380 nan 0.000 0.424 28 E N 0.905 121.094 120.200 -0.018 0.000 2.038 28 E HA -0.133 4.220 4.350 0.004 0.000 0.195 28 E C 1.993 178.585 176.600 -0.012 0.000 1.000 28 E CA 0.831 57.222 56.400 -0.015 0.000 0.803 28 E CB -0.247 29.445 29.700 -0.014 0.000 0.750 28 E HN 0.340 nan 8.360 nan 0.000 0.448 29 L N 0.864 122.079 121.223 -0.012 0.000 2.549 29 L HA -0.059 4.284 4.340 0.004 0.000 0.229 29 L C 0.636 177.500 176.870 -0.010 0.000 1.158 29 L CA 0.364 55.198 54.840 -0.010 0.000 0.842 29 L CB -0.456 41.597 42.059 -0.010 0.000 0.952 29 L HN 0.244 nan 8.230 nan 0.000 0.452 30 D N 0.823 121.216 120.400 -0.012 0.000 2.739 30 D HA -0.161 4.481 4.640 0.004 0.000 0.240 30 D C 0.079 176.372 176.300 -0.011 0.000 1.114 30 D CA 0.700 54.693 54.000 -0.012 0.000 0.695 30 D CB -0.340 40.454 40.800 -0.010 0.000 1.078 30 D HN 0.349 nan 8.370 nan 0.000 0.434 31 A N 1.332 124.144 122.820 -0.012 0.000 2.838 31 A HA 0.315 4.638 4.320 0.004 0.000 0.337 31 A C 1.228 178.805 177.584 -0.013 0.000 1.383 31 A CA -0.480 51.550 52.037 -0.011 0.000 0.985 31 A CB 0.477 19.471 19.000 -0.011 0.000 1.157 31 A HN 0.176 nan 8.150 nan 0.000 0.497 32 D N 1.022 121.415 120.400 -0.012 0.000 2.123 32 D HA -0.195 4.447 4.640 0.004 0.000 0.196 32 D C 1.507 177.800 176.300 -0.012 0.000 0.992 32 D CA 1.665 55.657 54.000 -0.013 0.000 0.833 32 D CB 0.212 41.005 40.800 -0.011 0.000 0.954 32 D HN 0.780 nan 8.370 nan 0.000 0.455 33 E N 0.383 120.577 120.200 -0.009 0.000 2.017 33 E HA -0.117 4.236 4.350 0.004 0.000 0.193 33 E C 2.474 179.069 176.600 -0.008 0.000 0.997 33 E CA 0.434 56.830 56.400 -0.007 0.000 0.804 33 E CB -0.090 29.608 29.700 -0.004 0.000 0.757 33 E HN 0.257 nan 8.360 nan 0.000 0.448 34 I N 0.958 121.522 120.570 -0.009 0.000 2.335 34 I HA -0.293 3.880 4.170 0.004 0.000 0.251 34 I C 2.458 178.565 176.117 -0.016 0.000 1.129 34 I CA 0.875 62.169 61.300 -0.010 0.000 1.402 34 I CB -0.265 37.728 38.000 -0.011 0.000 1.069 34 I HN 0.115 nan 8.210 nan 0.000 0.424 35 A N 0.271 123.079 122.820 -0.019 0.000 1.898 35 A HA -0.207 4.116 4.320 0.004 0.000 0.216 35 A C 2.011 179.577 177.584 -0.030 0.000 1.181 35 A CA 1.736 53.756 52.037 -0.027 0.000 0.620 35 A CB -0.448 18.536 19.000 -0.028 0.000 0.819 35 A HN 0.342 nan 8.150 nan 0.000 0.442 36 D N 0.079 120.465 120.400 -0.023 0.000 2.117 36 D HA -0.091 4.552 4.640 0.004 0.000 0.198 36 D C 1.946 178.231 176.300 -0.025 0.000 0.982 36 D CA 1.247 55.233 54.000 -0.024 0.000 0.828 36 D CB -0.245 40.545 40.800 -0.015 0.000 0.967 36 D HN 0.521 nan 8.370 nan 0.000 0.464 37 I N 1.486 122.047 120.570 -0.016 0.000 2.226 37 I HA -0.228 3.944 4.170 0.004 0.000 0.245 37 I C 2.645 178.751 176.117 -0.018 0.000 1.100 37 I CA 0.830 62.125 61.300 -0.009 0.000 1.374 37 I CB -0.311 37.691 38.000 0.003 0.000 1.057 37 I HN -0.103 nan 8.210 nan 0.000 0.413 38 A N 0.694 123.501 122.820 -0.021 0.000 1.908 38 A HA -0.290 4.032 4.320 0.004 0.000 0.218 38 A C 2.210 179.781 177.584 -0.022 0.000 1.181 38 A CA 2.218 54.242 52.037 -0.022 0.000 0.627 38 A CB -0.600 18.381 19.000 -0.031 0.000 0.818 38 A HN 0.426 nan 8.150 nan 0.000 0.445 39 E N 0.142 120.317 120.200 -0.042 0.000 2.023 39 E HA -0.178 4.175 4.350 0.004 0.000 0.196 39 E C 2.273 178.847 176.600 -0.043 0.000 1.003 39 E CA 1.762 58.132 56.400 -0.050 0.000 0.809 39 E CB -0.637 29.025 29.700 -0.063 0.000 0.755 39 E HN 0.450 nan 8.360 nan 0.000 0.449 40 S N -0.620 115.019 115.700 -0.100 0.000 2.368 40 S HA -0.207 4.265 4.470 0.004 0.000 0.226 40 S C 2.041 176.422 174.600 -0.364 0.000 1.044 40 S CA 1.768 59.812 58.200 -0.261 0.000 1.062 40 S CB -0.556 62.540 63.200 -0.173 0.000 0.931 40 S HN 0.401 nan 8.310 nan 0.000 0.440 41 I N 1.302 121.797 120.570 -0.125 0.000 2.208 41 I HA -0.223 3.949 4.170 0.004 0.000 0.245 41 I C 2.588 178.688 176.117 -0.029 0.000 1.097 41 I CA 1.838 63.119 61.300 -0.032 0.000 1.363 41 I CB -0.726 37.282 38.000 0.013 0.000 1.051 41 I HN 0.549 nan 8.210 nan 0.000 0.413 42 H N 1.545 120.552 119.070 -0.105 0.000 2.319 42 H HA -0.208 4.350 4.556 0.004 0.000 0.299 42 H C 1.581 176.865 175.328 -0.075 0.000 1.092 42 H CA 2.186 58.184 56.048 -0.083 0.000 1.302 42 H CB -0.105 29.608 29.762 -0.081 0.000 1.373 42 H HN 0.295 nan 8.280 nan 0.000 0.497 43 D N 0.108 120.472 120.400 -0.059 0.000 2.117 43 D HA -0.129 4.514 4.640 0.004 0.000 0.197 43 D C 2.223 178.468 176.300 -0.092 0.000 0.987 43 D CA 1.034 54.971 54.000 -0.104 0.000 0.829 43 D CB -0.440 40.299 40.800 -0.103 0.000 0.961 43 D HN 0.560 nan 8.370 nan 0.000 0.460 44 H N 0.273 119.331 119.070 -0.019 0.000 2.428 44 H HA 0.174 4.733 4.556 0.004 0.000 0.296 44 H C 2.054 177.365 175.328 -0.029 0.000 1.062 44 H CA 0.959 56.997 56.048 -0.016 0.000 1.350 44 H CB -0.397 29.363 29.762 -0.003 0.000 1.403 44 H HN 0.099 nan 8.280 nan 0.000 0.533 45 A N 0.793 123.640 122.820 0.045 0.000 1.930 45 A HA -0.167 4.156 4.320 0.004 0.000 0.217 45 A C 2.162 179.743 177.584 -0.005 0.000 1.175 45 A CA 1.744 53.783 52.037 0.003 0.000 0.627 45 A CB -0.357 18.608 19.000 -0.058 0.000 0.815 45 A HN 0.314 nan 8.150 nan 0.000 0.443 46 D N -0.571 119.778 120.400 -0.085 0.000 2.178 46 D HA -0.116 4.527 4.640 0.004 0.000 0.202 46 D C 1.902 178.246 176.300 0.074 0.000 0.974 46 D CA 1.083 55.072 54.000 -0.019 0.000 0.841 46 D CB 0.008 40.717 40.800 -0.153 0.000 0.953 46 D HN 0.374 nan 8.370 nan 0.000 0.478 47 E N -0.034 120.197 120.200 0.051 0.000 2.072 47 E HA -0.075 4.277 4.350 0.004 0.000 0.190 47 E C 2.428 179.052 176.600 0.041 0.000 0.982 47 E CA 0.413 56.842 56.400 0.047 0.000 0.803 47 E CB -0.130 29.608 29.700 0.064 0.000 0.755 47 E HN 0.470 nan 8.360 nan 0.000 0.453 48 I N 0.407 121.015 120.570 0.063 0.000 2.286 48 I HA -0.285 3.888 4.170 0.004 0.000 0.248 48 I C 2.464 178.636 176.117 0.091 0.000 1.115 48 I CA 1.015 62.348 61.300 0.055 0.000 1.392 48 I CB -0.354 37.690 38.000 0.073 0.000 1.065 48 I HN 0.062 nan 8.210 nan 0.000 0.418 49 Y N 2.138 122.425 120.300 -0.022 0.000 2.145 49 Y HA -0.203 4.350 4.550 0.004 0.000 0.286 49 Y C 2.647 178.530 175.900 -0.028 0.000 1.145 49 Y CA 1.530 59.621 58.100 -0.014 0.000 1.148 49 Y CB -0.341 38.109 38.460 -0.016 0.000 0.981 49 Y HN -0.023 nan 8.280 nan 0.000 0.507 50 R N -0.826 119.610 120.500 -0.107 0.000 2.092 50 R HA -0.092 4.250 4.340 0.004 0.000 0.231 50 R C 2.470 178.662 176.300 -0.179 0.000 1.119 50 R CA 1.431 57.409 56.100 -0.204 0.000 0.970 50 R CB -0.386 29.857 30.300 -0.096 0.000 0.864 50 R HN 0.188 nan 8.270 nan 0.000 0.440 51 S N 0.680 116.303 115.700 -0.130 0.000 2.368 51 S HA -0.101 4.372 4.470 0.004 0.000 0.224 51 S C 2.048 176.491 174.600 -0.263 0.000 1.029 51 S CA 1.187 59.292 58.200 -0.157 0.000 0.988 51 S CB -0.103 63.027 63.200 -0.117 0.000 0.838 51 S HN 0.470 nan 8.310 nan 0.000 0.462 52 A N 1.217 123.876 122.820 -0.268 0.000 1.898 52 A HA 0.030 4.353 4.320 0.004 0.000 0.216 52 A C 2.054 179.433 177.584 -0.341 0.000 1.181 52 A CA 1.001 52.762 52.037 -0.460 0.000 0.620 52 A CB -0.690 18.230 19.000 -0.132 0.000 0.819 52 A HN 0.378 nan 8.150 nan 0.000 0.442 53 L N -0.314 120.767 121.223 -0.237 0.000 2.079 53 L HA -0.157 4.186 4.340 0.004 0.000 0.210 53 L C 2.754 179.531 176.870 -0.155 0.000 1.081 53 L CA 2.062 56.778 54.840 -0.206 0.000 0.752 53 L CB -0.661 41.173 42.059 -0.375 0.000 0.896 53 L HN 0.393 nan 8.230 nan 0.000 0.433 54 A N -1.369 121.341 122.820 -0.184 0.000 1.898 54 A HA -0.138 4.185 4.320 0.004 0.000 0.214 54 A C 2.402 179.900 177.584 -0.143 0.000 1.183 54 A CA 1.192 53.147 52.037 -0.137 0.000 0.622 54 A CB -0.392 18.532 19.000 -0.126 0.000 0.824 54 A HN 0.338 nan 8.150 nan 0.000 0.444 55 R N -0.490 119.851 120.500 -0.265 0.000 2.075 55 R HA 0.041 4.384 4.340 0.004 0.000 0.232 55 R C 1.224 177.441 176.300 -0.137 0.000 1.126 55 R CA 1.695 57.612 56.100 -0.304 0.000 0.963 55 R CB -0.670 29.279 30.300 -0.584 0.000 0.858 55 R HN 0.556 nan 8.270 nan 0.000 0.435 56 F N -1.001 118.936 119.950 -0.021 0.000 2.765 56 F HA 0.373 4.902 4.527 0.003 0.000 0.302 56 F C 1.278 177.066 175.800 -0.019 0.000 1.111 56 F CA -0.398 57.593 58.000 -0.015 0.000 1.359 56 F CB 0.566 39.562 39.000 -0.008 0.000 1.097 56 F HN 0.115 nan 8.300 nan 0.000 0.577 57 G N 0.000 108.863 108.800 0.105 0.000 0.000 57 G HA2 0.000 3.963 3.960 0.004 0.000 0.000 57 G HA3 0.000 3.963 3.960 0.004 0.000 0.000 57 G CA 0.000 45.132 45.100 0.053 0.000 0.000 57 G HN 0.000 nan 8.290 nan 0.000 0.000