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_B 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 Q N 1.948 121.759 119.800 0.017 0.000 2.421 2 Q HA 0.597 4.936 4.340 -0.002 0.000 0.255 2 Q C -0.602 175.406 176.000 0.014 0.000 1.013 2 Q CA 0.453 56.263 55.803 0.013 0.000 0.895 2 Q CB 1.385 30.128 28.738 0.008 0.000 1.271 2 Q HN 0.712 nan 8.270 nan 0.000 0.460 3 S N 0.447 116.155 115.700 0.013 0.000 2.594 3 S HA 0.775 5.244 4.470 -0.002 0.000 0.296 3 S C -0.655 173.953 174.600 0.014 0.000 1.124 3 S CA -0.297 57.912 58.200 0.015 0.000 1.011 3 S CB 0.024 63.235 63.200 0.018 0.000 1.016 3 S HN 1.151 nan 8.310 nan 0.000 0.485 4 I N 1.855 122.434 120.570 0.016 0.000 2.969 4 I HA 0.699 4.868 4.170 -0.002 0.000 0.307 4 I C -0.463 175.671 176.117 0.029 0.000 1.149 4 I CA -1.277 60.031 61.300 0.013 0.000 1.008 4 I CB 2.102 40.102 38.000 -0.001 0.000 1.232 4 I HN 0.628 nan 8.210 nan 0.000 0.435 5 N N 2.153 120.873 118.700 0.033 0.000 2.379 5 N HA 0.206 4.945 4.740 -0.002 0.000 0.260 5 N C 0.390 175.953 175.510 0.089 0.000 1.254 5 N CA -0.510 52.581 53.050 0.070 0.000 0.958 5 N CB 0.451 38.980 38.487 0.069 0.000 1.208 5 N HN 0.786 nan 8.380 nan 0.000 0.532 6 F N 0.168 120.115 119.950 -0.005 0.000 2.095 6 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 6 F C 2.096 177.893 175.800 -0.006 0.000 1.104 6 F CA 1.511 59.507 58.000 -0.007 0.000 1.232 6 F CB -0.123 38.874 39.000 -0.006 0.000 0.987 6 F HN 0.422 nan 8.300 nan 0.000 0.475 7 R N -0.459 119.990 120.500 -0.084 0.000 2.083 7 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 7 R C 2.174 178.363 176.300 -0.186 0.000 1.137 7 R CA 2.109 58.102 56.100 -0.178 0.000 0.951 7 R CB -1.046 29.253 30.300 -0.002 0.000 0.851 7 R HN 0.279 nan 8.270 nan 0.000 0.434 8 T N 0.740 115.233 114.554 -0.102 0.000 2.746 8 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 8 T C 1.895 176.526 174.700 -0.115 0.000 1.039 8 T CA 1.417 63.468 62.100 -0.082 0.000 1.142 8 T CB -0.233 68.611 68.868 -0.040 0.000 0.866 8 T HN 0.403 nan 8.240 nan 0.000 0.444 9 A N 1.384 124.117 122.820 -0.145 0.000 1.877 9 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 9 A C 2.436 179.897 177.584 -0.206 0.000 1.186 9 A CA 1.872 53.820 52.037 -0.148 0.000 0.620 9 A CB -0.839 18.088 19.000 -0.122 0.000 0.822 9 A HN 0.334 nan 8.150 nan 0.000 0.443 10 R N -0.511 119.772 120.500 -0.362 0.000 2.096 10 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 10 R C 2.247 178.427 176.300 -0.200 0.000 1.127 10 R CA 1.807 57.697 56.100 -0.350 0.000 0.968 10 R CB -1.539 28.411 30.300 -0.584 0.000 0.861 10 R HN 0.685 nan 8.270 nan 0.000 0.440 11 G N -1.171 107.526 108.800 -0.172 0.000 2.777 11 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.211 11 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.211 11 G C 0.573 175.426 174.900 -0.080 0.000 1.149 11 G CA 0.479 45.515 45.100 -0.106 0.000 0.785 11 G HN 0.610 nan 8.290 nan 0.000 0.536 12 N N -0.372 118.277 118.700 -0.084 0.000 2.377 12 N HA 0.198 4.937 4.740 -0.002 0.000 0.259 12 N C 1.042 176.517 175.510 -0.059 0.000 1.332 12 N CA -0.390 52.623 53.050 -0.061 0.000 0.877 12 N CB 0.952 39.409 38.487 -0.051 0.000 1.299 12 N HN 0.043 nan 8.380 nan 0.000 0.501 13 L N 0.222 121.403 121.223 -0.069 0.000 2.042 13 L HA -0.084 4.255 4.340 -0.002 0.000 0.210 13 L C 2.188 179.032 176.870 -0.044 0.000 1.076 13 L CA 1.704 56.507 54.840 -0.062 0.000 0.749 13 L CB -0.770 41.250 42.059 -0.066 0.000 0.893 13 L HN 0.255 nan 8.230 nan 0.000 0.432 14 S N -0.833 114.843 115.700 -0.039 0.000 2.353 14 S HA -0.237 4.232 4.470 -0.002 0.000 0.222 14 S C 2.142 176.726 174.600 -0.027 0.000 1.035 14 S CA 1.662 59.844 58.200 -0.030 0.000 1.025 14 S CB -0.327 62.857 63.200 -0.027 0.000 0.902 14 S HN 0.660 nan 8.310 nan 0.000 0.440 15 E N 0.289 120.472 120.200 -0.027 0.000 2.150 15 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 15 E C 2.105 178.692 176.600 -0.022 0.000 0.985 15 E CA 1.386 57.772 56.400 -0.023 0.000 0.814 15 E CB -1.229 28.458 29.700 -0.022 0.000 0.752 15 E HN 0.493 nan 8.360 nan 0.000 0.466 16 V N 0.904 120.801 119.914 -0.028 0.000 2.287 16 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 16 V C 2.736 178.815 176.094 -0.024 0.000 1.053 16 V CA 1.913 64.197 62.300 -0.026 0.000 1.027 16 V CB -0.463 31.340 31.823 -0.034 0.000 0.646 16 V HN 0.568 nan 8.190 nan 0.000 0.447 17 L N 0.040 121.247 121.223 -0.026 0.000 2.093 17 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 17 L C 2.444 179.302 176.870 -0.021 0.000 1.085 17 L CA 1.237 56.062 54.840 -0.025 0.000 0.755 17 L CB -0.723 41.320 42.059 -0.027 0.000 0.904 17 L HN 0.391 nan 8.230 nan 0.000 0.435 18 N N 0.260 118.949 118.700 -0.019 0.000 2.120 18 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 18 N C 1.598 177.100 175.510 -0.013 0.000 1.024 18 N CA 1.103 54.144 53.050 -0.015 0.000 0.852 18 N CB -0.473 38.006 38.487 -0.014 0.000 1.003 18 N HN 0.300 nan 8.380 nan 0.000 0.424 19 N N 0.569 119.262 118.700 -0.013 0.000 2.120 19 N HA -0.078 4.661 4.740 -0.002 0.000 0.188 19 N C 1.858 177.363 175.510 -0.009 0.000 1.024 19 N CA 0.575 53.619 53.050 -0.009 0.000 0.852 19 N CB -0.547 37.935 38.487 -0.009 0.000 1.003 19 N HN 0.038 nan 8.380 nan 0.000 0.424 20 V N 1.489 121.395 119.914 -0.013 0.000 2.295 20 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 20 V C 2.343 178.427 176.094 -0.016 0.000 1.049 20 V CA 1.639 63.930 62.300 -0.015 0.000 1.024 20 V CB -0.507 31.302 31.823 -0.022 0.000 0.648 20 V HN 0.408 nan 8.190 nan 0.000 0.447 21 E N 0.421 120.612 120.200 -0.016 0.000 2.153 21 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 21 E C 2.081 178.675 176.600 -0.010 0.000 0.988 21 E CA 1.203 57.594 56.400 -0.014 0.000 0.811 21 E CB -0.176 29.516 29.700 -0.014 0.000 0.746 21 E HN 0.583 nan 8.360 nan 0.000 0.466 22 A N 0.028 122.843 122.820 -0.008 0.000 2.121 22 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 22 A C 1.764 179.347 177.584 -0.001 0.000 1.154 22 A CA 1.257 53.292 52.037 -0.004 0.000 0.679 22 A CB -0.262 18.736 19.000 -0.003 0.000 0.795 22 A HN 0.511 nan 8.150 nan 0.000 0.458 23 G N -3.584 105.215 108.800 -0.002 0.000 2.198 23 G HA2 0.316 4.275 3.960 -0.002 0.000 0.156 23 G HA3 0.316 4.275 3.960 -0.002 0.000 0.156 23 G C -0.006 174.899 174.900 0.008 0.000 1.012 23 G CA 0.726 45.827 45.100 0.002 0.000 0.692 23 G HN 1.143 nan 8.290 nan 0.000 0.492 24 E N 0.267 120.470 120.200 0.005 0.000 2.248 24 E HA 0.720 5.069 4.350 -0.002 0.000 0.272 24 E C -0.394 176.212 176.600 0.010 0.000 1.008 24 E CA -0.078 56.329 56.400 0.011 0.000 0.856 24 E CB 0.962 30.666 29.700 0.007 0.000 1.120 24 E HN 0.648 nan 8.360 nan 0.000 0.397 25 E N -0.187 120.026 120.200 0.022 0.000 2.175 25 E HA 0.556 4.905 4.350 -0.002 0.000 0.278 25 E C -0.782 175.830 176.600 0.019 0.000 0.969 25 E CA -0.671 55.744 56.400 0.025 0.000 0.796 25 E CB 1.642 31.373 29.700 0.052 0.000 1.104 25 E HN 0.586 nan 8.360 nan 0.000 0.395 26 V N 1.949 121.869 119.914 0.010 0.000 2.487 26 V HA 0.371 4.490 4.120 -0.002 0.000 0.298 26 V C 0.143 176.244 176.094 0.011 0.000 1.028 26 V CA -0.881 61.424 62.300 0.008 0.000 0.860 26 V CB 1.569 33.391 31.823 -0.002 0.000 0.991 26 V HN 0.790 nan 8.190 nan 0.000 0.427 27 E N 4.743 124.953 120.200 0.017 0.000 2.227 27 E HA 0.519 4.868 4.350 -0.002 0.000 0.282 27 E C -1.146 175.469 176.600 0.024 0.000 1.015 27 E CA -0.525 55.888 56.400 0.022 0.000 0.823 27 E CB 1.094 30.809 29.700 0.025 0.000 1.081 27 E HN 0.655 nan 8.360 nan 0.000 0.396 28 I N 4.669 125.258 120.570 0.031 0.000 2.355 28 I HA 0.183 4.352 4.170 -0.002 0.000 0.288 28 I C 0.252 176.405 176.117 0.060 0.000 0.999 28 I CA -0.733 60.597 61.300 0.050 0.000 1.163 28 I CB 1.497 39.536 38.000 0.065 0.000 1.316 28 I HN 0.527 nan 8.210 nan 0.000 0.454 29 T N 3.322 117.914 114.554 0.063 0.000 2.907 29 T HA 0.635 4.984 4.350 -0.002 0.000 0.284 29 T C -0.290 174.455 174.700 0.075 0.000 1.004 29 T CA -0.821 61.312 62.100 0.055 0.000 1.063 29 T CB 2.142 71.035 68.868 0.042 0.000 0.992 29 T HN 0.602 nan 8.240 nan 0.000 0.483 30 R N 0.220 120.744 120.500 0.040 0.000 2.515 30 R HA 0.603 4.942 4.340 -0.002 0.000 0.291 30 R C -0.042 176.252 176.300 -0.010 0.000 1.046 30 R CA -0.554 55.554 56.100 0.012 0.000 0.914 30 R CB 1.194 31.470 30.300 -0.041 0.000 1.191 30 R HN 0.937 nan 8.270 nan 0.000 0.435 31 R N 1.799 122.294 120.500 -0.008 0.000 2.488 31 R HA 0.242 4.581 4.340 -0.002 0.000 0.317 31 R C 1.065 177.349 176.300 -0.027 0.000 0.941 31 R CA 0.812 56.905 56.100 -0.011 0.000 1.076 31 R CB -0.912 29.385 30.300 -0.006 0.000 0.917 31 R HN 1.133 nan 8.270 nan 0.000 0.407 32 G N 1.046 109.835 108.800 -0.018 0.000 2.143 32 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.248 32 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.248 32 G C 0.129 175.013 174.900 -0.027 0.000 0.991 32 G CA 0.485 45.572 45.100 -0.021 0.000 0.689 32 G HN 0.812 nan 8.290 nan 0.000 0.522 33 R N -0.313 120.172 120.500 -0.026 0.000 2.836 33 R HA 0.469 4.808 4.340 -0.002 0.000 0.269 33 R C -0.294 175.999 176.300 -0.013 0.000 1.010 33 R CA -0.969 55.115 56.100 -0.027 0.000 0.930 33 R CB 0.797 31.068 30.300 -0.048 0.000 1.218 33 R HN 0.250 nan 8.270 nan 0.000 0.473 34 E N 2.837 123.031 120.200 -0.009 0.000 2.360 34 E HA 0.190 4.539 4.350 -0.002 0.000 0.269 34 E C -1.847 174.756 176.600 0.006 0.000 1.022 34 E CA -1.584 54.817 56.400 0.001 0.000 0.887 34 E CB 0.094 29.796 29.700 0.003 0.000 0.990 34 E HN 0.219 nan 8.360 nan 0.000 0.426 35 P HA 0.191 nan 4.420 nan 0.000 0.271 35 P C -0.927 176.386 177.300 0.021 0.000 1.218 35 P CA -0.260 62.852 63.100 0.020 0.000 0.780 35 P CB 0.898 32.612 31.700 0.023 0.000 0.901 36 A N 2.209 125.043 122.820 0.023 0.000 2.288 36 A HA 0.691 5.010 4.320 -0.002 0.000 0.328 36 A C -0.809 176.783 177.584 0.014 0.000 1.123 36 A CA -0.735 51.311 52.037 0.015 0.000 0.861 36 A CB 1.499 20.507 19.000 0.013 0.000 1.272 36 A HN 0.442 nan 8.150 nan 0.000 0.490 37 V N 0.838 120.751 119.914 -0.000 0.000 2.789 37 V HA 0.675 4.794 4.120 -0.002 0.000 0.311 37 V C -1.185 174.887 176.094 -0.036 0.000 1.073 37 V CA -0.619 61.681 62.300 -0.001 0.000 0.921 37 V CB 1.710 33.548 31.823 0.025 0.000 1.009 37 V HN 0.912 nan 8.190 nan 0.000 0.426 38 I N 6.356 126.907 120.570 -0.031 0.000 2.436 38 I HA 0.842 5.011 4.170 -0.002 0.000 0.289 38 I C -1.419 174.670 176.117 -0.046 0.000 1.010 38 I CA -0.315 60.951 61.300 -0.058 0.000 1.098 38 I CB 1.657 39.629 38.000 -0.047 0.000 1.266 38 I HN 0.562 nan 8.210 nan 0.000 0.434 39 V N 6.064 125.937 119.914 -0.069 0.000 3.049 39 V HA 0.567 4.686 4.120 -0.002 0.000 0.309 39 V C -0.195 175.868 176.094 -0.053 0.000 1.148 39 V CA -0.097 62.176 62.300 -0.044 0.000 0.990 39 V CB 2.612 34.426 31.823 -0.015 0.000 1.039 39 V HN 0.960 nan 8.190 nan 0.000 0.430 40 S N 4.019 119.693 115.700 -0.043 0.000 2.558 40 S HA 0.061 4.530 4.470 -0.002 0.000 0.287 40 S C 1.060 175.651 174.600 -0.017 0.000 1.321 40 S CA 0.882 59.060 58.200 -0.036 0.000 1.048 40 S CB 0.608 63.785 63.200 -0.037 0.000 0.844 40 S HN 1.002 nan 8.310 nan 0.000 0.512 41 K N 2.366 122.764 120.400 -0.004 0.000 2.057 41 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 41 K C 2.286 178.918 176.600 0.053 0.000 1.049 41 K CA 1.318 57.629 56.287 0.041 0.000 0.931 41 K CB -0.847 31.667 32.500 0.022 0.000 0.714 41 K HN 0.822 nan 8.250 nan 0.000 0.440 42 A N 0.543 123.365 122.820 0.003 0.000 1.883 42 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 42 A C 2.201 179.745 177.584 -0.068 0.000 1.186 42 A CA 2.252 54.277 52.037 -0.019 0.000 0.624 42 A CB -1.097 17.890 19.000 -0.022 0.000 0.822 42 A HN 0.437 nan 8.150 nan 0.000 0.444 43 T N -0.918 113.565 114.554 -0.119 0.000 2.746 43 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 43 T C 1.609 176.044 174.700 -0.441 0.000 1.039 43 T CA 1.569 63.477 62.100 -0.321 0.000 1.142 43 T CB -0.384 68.278 68.868 -0.342 0.000 0.866 43 T HN 0.464 nan 8.240 nan 0.000 0.444 44 F N 2.370 122.127 119.950 -0.322 0.000 2.102 44 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 44 F C 2.338 178.075 175.800 -0.104 0.000 1.105 44 F CA 1.253 59.128 58.000 -0.209 0.000 1.239 44 F CB -0.223 38.713 39.000 -0.106 0.000 0.991 44 F HN 0.028 nan 8.300 nan 0.000 0.474 45 E N 0.618 120.754 120.200 -0.108 0.000 2.077 45 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 45 E C 2.461 178.975 176.600 -0.144 0.000 0.989 45 E CA 1.136 57.444 56.400 -0.152 0.000 0.800 45 E CB -0.987 28.697 29.700 -0.027 0.000 0.746 45 E HN 0.479 nan 8.360 nan 0.000 0.452 46 A N 1.228 123.993 122.820 -0.091 0.000 1.873 46 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 46 A C 2.107 179.754 177.584 0.106 0.000 1.193 46 A CA 1.548 53.588 52.037 0.004 0.000 0.629 46 A CB -0.924 18.101 19.000 0.041 0.000 0.826 46 A HN 0.202 nan 8.150 nan 0.000 0.447 47 Y N -0.071 120.147 120.300 -0.136 0.000 2.181 47 Y HA -0.147 4.402 4.550 -0.000 0.000 0.288 47 Y C 2.372 178.148 175.900 -0.206 0.000 1.146 47 Y CA 1.194 59.209 58.100 -0.141 0.000 1.164 47 Y CB -0.862 37.530 38.460 -0.113 0.000 0.982 47 Y HN 0.403 nan 8.280 nan 0.000 0.515 48 K N 0.766 121.052 120.400 -0.189 0.000 2.057 48 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 48 K C 2.474 178.983 176.600 -0.152 0.000 1.049 48 K CA 2.018 58.141 56.287 -0.274 0.000 0.931 48 K CB -0.021 32.161 32.500 -0.530 0.000 0.714 48 K HN 0.237 nan 8.250 nan 0.000 0.440 49 K N 0.403 120.729 120.400 -0.123 0.000 2.057 49 K HA 0.006 4.325 4.320 -0.002 0.000 0.206 49 K C 2.074 178.624 176.600 -0.083 0.000 1.050 49 K CA 1.472 57.702 56.287 -0.096 0.000 0.935 49 K CB -1.049 31.405 32.500 -0.075 0.000 0.715 49 K HN 0.408 nan 8.250 nan 0.000 0.439 50 A N 0.834 123.621 122.820 -0.054 0.000 2.015 50 A HA 0.334 4.653 4.320 -0.002 0.000 0.219 50 A C 2.720 180.269 177.584 -0.059 0.000 1.163 50 A CA 1.789 53.795 52.037 -0.051 0.000 0.646 50 A CB -0.593 18.386 19.000 -0.035 0.000 0.806 50 A HN 0.801 nan 8.150 nan 0.000 0.448 51 A N -0.321 122.463 122.820 -0.060 0.000 1.872 51 A HA 0.071 4.390 4.320 -0.002 0.000 0.214 51 A C 2.142 179.699 177.584 -0.044 0.000 1.187 51 A CA 1.240 53.249 52.037 -0.048 0.000 0.614 51 A CB -0.538 18.435 19.000 -0.046 0.000 0.826 51 A HN 0.432 nan 8.150 nan 0.000 0.442 52 L N -0.328 120.851 121.223 -0.074 0.000 2.017 52 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 52 L C 2.026 178.784 176.870 -0.187 0.000 1.073 52 L CA 1.599 56.380 54.840 -0.098 0.000 0.745 52 L CB -0.540 41.448 42.059 -0.117 0.000 0.894 52 L HN 0.314 nan 8.230 nan 0.000 0.432 53 D N -0.308 119.968 120.400 -0.207 0.000 2.221 53 D HA -0.162 4.477 4.640 -0.002 0.000 0.204 53 D C 2.040 178.238 176.300 -0.169 0.000 0.982 53 D CA 1.359 55.179 54.000 -0.300 0.000 0.857 53 D CB 0.065 40.757 40.800 -0.180 0.000 0.934 53 D HN 0.387 nan 8.370 nan 0.000 0.475 54 A N 0.445 123.252 122.820 -0.021 0.000 1.878 54 A HA 0.057 4.376 4.320 -0.002 0.000 0.213 54 A C 2.255 179.979 177.584 0.233 0.000 1.192 54 A CA 1.852 53.949 52.037 0.099 0.000 0.619 54 A CB -0.665 18.360 19.000 0.042 0.000 0.837 54 A HN 0.248 nan 8.150 nan 0.000 0.446 55 E N -1.823 118.489 120.200 0.186 0.000 2.030 55 E HA 0.462 4.811 4.350 -0.002 0.000 0.189 55 E C 0.554 177.450 176.600 0.494 0.000 0.974 55 E CA 0.993 57.532 56.400 0.233 0.000 0.807 55 E CB -0.350 29.418 29.700 0.113 0.000 0.771 55 E HN 0.721 nan 8.360 nan 0.000 0.451 56 F N 0.000 119.944 119.950 -0.010 0.000 0.000 56 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 56 F CA 0.000 57.995 58.000 -0.008 0.000 0.000 56 F CB 0.000 38.996 39.000 -0.006 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000