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 1em7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTYKLILNGK TLKGETTTEA VDAETAERVF KEYAKKNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.656 174.700 -0.073 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 2 T N 2.995 117.456 114.554 -0.155 0.000 2.780 2 T HA 0.547 4.898 4.350 0.001 0.000 0.294 2 T C -0.826 173.738 174.700 -0.227 0.000 0.949 2 T CA -0.132 61.920 62.100 -0.079 0.000 1.074 2 T CB 0.001 68.855 68.868 -0.023 0.000 0.910 2 T HN 0.359 nan 8.240 nan 0.000 0.501 3 Y N 1.636 122.055 120.300 0.197 0.000 2.487 3 Y HA 0.572 5.123 4.550 0.000 0.000 0.337 3 Y C 0.506 176.713 175.900 0.511 0.000 1.076 3 Y CA -0.967 57.360 58.100 0.379 0.000 1.115 3 Y CB 1.573 40.306 38.460 0.454 0.000 1.235 3 Y HN 0.387 nan 8.280 nan 0.000 0.468 4 K N 2.025 122.799 120.400 0.623 0.000 2.328 4 K HA 0.677 4.997 4.320 0.001 0.000 0.246 4 K C -2.116 174.549 176.600 0.108 0.000 0.955 4 K CA -0.985 55.506 56.287 0.340 0.000 0.817 4 K CB 1.798 34.388 32.500 0.149 0.000 1.208 4 K HN 0.624 nan 8.250 nan 0.000 0.432 5 L N 5.203 126.175 121.223 -0.418 0.000 2.372 5 L HA 0.473 4.814 4.340 0.001 0.000 0.273 5 L C -1.360 175.310 176.870 -0.334 0.000 0.989 5 L CA -0.323 54.110 54.840 -0.679 0.000 0.841 5 L CB 1.181 42.301 42.059 -1.565 0.000 1.225 5 L HN 0.567 nan 8.230 nan 0.000 0.414 6 I N 5.834 126.284 120.570 -0.199 0.000 2.321 6 I HA 0.268 4.438 4.170 0.001 0.000 0.291 6 I C -0.881 175.131 176.117 -0.174 0.000 0.998 6 I CA -0.692 60.521 61.300 -0.144 0.000 1.227 6 I CB 1.469 39.415 38.000 -0.090 0.000 1.368 6 I HN 0.412 nan 8.210 nan 0.000 0.466 7 L N 7.856 128.997 121.223 -0.136 0.000 2.287 7 L HA 0.412 4.752 4.340 0.001 0.000 0.287 7 L C -0.253 176.561 176.870 -0.093 0.000 1.022 7 L CA -0.148 54.612 54.840 -0.133 0.000 0.814 7 L CB 0.829 42.843 42.059 -0.075 0.000 1.217 7 L HN 0.492 nan 8.230 nan 0.000 0.420 8 N N 3.382 122.021 118.700 -0.102 0.000 2.399 8 N HA 0.828 5.568 4.740 0.001 0.000 0.280 8 N C -0.175 175.297 175.510 -0.064 0.000 1.008 8 N CA -0.317 52.691 53.050 -0.071 0.000 0.894 8 N CB 2.483 40.929 38.487 -0.067 0.000 1.273 8 N HN 0.739 nan 8.380 nan 0.000 0.486 9 G N 0.743 109.515 108.800 -0.046 0.000 2.317 9 G HA2 0.039 3.999 3.960 0.001 0.000 0.293 9 G HA3 0.039 3.999 3.960 0.001 0.000 0.293 9 G C -0.326 174.557 174.900 -0.028 0.000 1.287 9 G CA -0.465 44.612 45.100 -0.038 0.000 0.850 9 G HN 0.326 nan 8.290 nan 0.000 0.515 10 K N -0.848 119.538 120.400 -0.023 0.000 2.356 10 K HA 0.202 4.522 4.320 0.001 0.000 0.195 10 K C 2.411 179.000 176.600 -0.018 0.000 1.037 10 K CA 1.329 57.605 56.287 -0.018 0.000 1.014 10 K CB 0.153 32.645 32.500 -0.013 0.000 0.815 10 K HN 0.419 nan 8.250 nan 0.000 0.507 11 T N 0.622 115.163 114.554 -0.022 0.000 2.770 11 T HA 0.027 4.377 4.350 0.001 0.000 0.258 11 T C 0.067 174.750 174.700 -0.028 0.000 1.039 11 T CA 0.754 62.840 62.100 -0.024 0.000 1.143 11 T CB 0.082 68.934 68.868 -0.027 0.000 0.866 11 T HN 0.027 nan 8.240 nan 0.000 0.428 12 L N 0.201 121.405 121.223 -0.032 0.000 2.513 12 L HA 0.519 4.859 4.340 0.001 0.000 0.261 12 L C -2.009 174.847 176.870 -0.024 0.000 0.945 12 L CA -0.661 54.163 54.840 -0.026 0.000 0.848 12 L CB 1.989 44.026 42.059 -0.037 0.000 1.334 12 L HN -0.179 nan 8.230 nan 0.000 0.407 13 K N 3.627 124.019 120.400 -0.013 0.000 2.376 13 K HA 0.905 5.225 4.320 0.001 0.000 0.257 13 K C -0.525 176.073 176.600 -0.003 0.000 0.939 13 K CA -0.389 55.889 56.287 -0.016 0.000 0.809 13 K CB 2.021 34.511 32.500 -0.017 0.000 1.121 13 K HN 0.936 nan 8.250 nan 0.000 0.425 14 G N 1.828 110.623 108.800 -0.009 0.000 2.321 14 G HA2 0.243 4.203 3.960 0.001 0.000 0.296 14 G HA3 0.243 4.203 3.960 0.001 0.000 0.296 14 G C -1.796 173.089 174.900 -0.025 0.000 1.287 14 G CA -0.760 44.340 45.100 -0.001 0.000 0.846 14 G HN 0.455 nan 8.290 nan 0.000 0.508 15 E N -0.485 119.698 120.200 -0.028 0.000 2.308 15 E HA 0.594 4.944 4.350 0.001 0.000 0.275 15 E C -0.935 175.623 176.600 -0.069 0.000 0.890 15 E CA -0.873 55.488 56.400 -0.065 0.000 0.754 15 E CB 2.543 32.216 29.700 -0.045 0.000 1.207 15 E HN 0.764 nan 8.360 nan 0.000 0.426 16 T N -1.078 113.394 114.554 -0.136 0.000 2.901 16 T HA 0.743 5.093 4.350 0.001 0.000 0.293 16 T C -0.184 174.523 174.700 0.012 0.000 1.084 16 T CA -0.775 61.258 62.100 -0.111 0.000 1.008 16 T CB 1.845 70.529 68.868 -0.307 0.000 1.170 16 T HN 0.453 nan 8.240 nan 0.000 0.509 17 T N -1.580 113.063 114.554 0.148 0.000 2.916 17 T HA 0.800 5.150 4.350 0.001 0.000 0.292 17 T C -0.616 174.256 174.700 0.287 0.000 1.064 17 T CA -0.822 61.456 62.100 0.297 0.000 1.011 17 T CB 1.918 70.882 68.868 0.160 0.000 1.152 17 T HN 0.910 nan 8.240 nan 0.000 0.510 18 T N 0.344 115.050 114.554 0.252 0.000 2.923 18 T HA 0.447 4.797 4.350 0.001 0.000 0.311 18 T C -1.828 172.922 174.700 0.085 0.000 1.183 18 T CA -0.531 61.581 62.100 0.021 0.000 1.020 18 T CB 1.956 70.615 68.868 -0.348 0.000 1.165 18 T HN 0.690 nan 8.240 nan 0.000 0.482 19 E N 1.771 121.998 120.200 0.044 0.000 2.146 19 E HA 0.692 5.043 4.350 0.001 0.000 0.282 19 E C -0.920 175.720 176.600 0.067 0.000 0.989 19 E CA -0.339 56.110 56.400 0.081 0.000 0.799 19 E CB 1.400 31.124 29.700 0.041 0.000 1.088 19 E HN 0.815 nan 8.360 nan 0.000 0.397 20 A N 2.902 125.822 122.820 0.168 0.000 2.594 20 A HA 0.439 4.759 4.320 0.001 0.000 0.291 20 A C 0.810 178.480 177.584 0.144 0.000 1.105 20 A CA -0.321 51.756 52.037 0.066 0.000 0.694 20 A CB 0.668 19.593 19.000 -0.126 0.000 1.291 20 A HN 0.301 nan 8.150 nan 0.000 0.410 21 V N -0.820 119.126 119.914 0.053 0.000 2.427 21 V HA 0.079 4.200 4.120 0.001 0.000 0.248 21 V C 0.598 176.758 176.094 0.110 0.000 1.051 21 V CA 2.108 64.449 62.300 0.068 0.000 1.048 21 V CB -1.558 30.276 31.823 0.019 0.000 0.666 21 V HN 0.982 nan 8.190 nan 0.000 0.456 22 D N -2.308 118.109 120.400 0.028 0.000 2.664 22 D HA 0.624 5.264 4.640 0.001 0.000 0.292 22 D C 0.608 176.674 176.300 -0.390 0.000 1.214 22 D CA -0.093 53.903 54.000 -0.007 0.000 0.932 22 D CB 1.223 42.014 40.800 -0.014 0.000 1.420 22 D HN 0.049 nan 8.370 nan 0.000 0.471 23 A N -0.334 122.285 122.820 -0.335 0.000 1.968 23 A HA -0.110 4.210 4.320 0.001 0.000 0.217 23 A C 1.710 179.096 177.584 -0.328 0.000 1.169 23 A CA 1.102 52.820 52.037 -0.532 0.000 0.638 23 A CB -0.723 18.044 19.000 -0.389 0.000 0.812 23 A HN 0.580 nan 8.150 nan 0.000 0.446 24 E N -0.365 119.699 120.200 -0.227 0.000 2.058 24 E HA -0.155 4.195 4.350 0.001 0.000 0.194 24 E C 2.081 178.542 176.600 -0.231 0.000 0.997 24 E CA 1.863 58.156 56.400 -0.180 0.000 0.801 24 E CB -0.423 29.204 29.700 -0.121 0.000 0.746 24 E HN 0.601 nan 8.360 nan 0.000 0.450 25 T N 1.219 115.622 114.554 -0.252 0.000 2.737 25 T HA -0.119 4.231 4.350 0.001 0.000 0.265 25 T C 2.013 176.490 174.700 -0.371 0.000 1.038 25 T CA 1.384 63.331 62.100 -0.255 0.000 1.144 25 T CB -0.286 68.462 68.868 -0.200 0.000 0.866 25 T HN 0.259 nan 8.240 nan 0.000 0.434 26 A N 1.547 124.047 122.820 -0.533 0.000 1.873 26 A HA -0.224 4.096 4.320 0.001 0.000 0.218 26 A C 2.198 179.309 177.584 -0.788 0.000 1.193 26 A CA 2.195 53.784 52.037 -0.747 0.000 0.629 26 A CB -0.868 17.597 19.000 -0.891 0.000 0.826 26 A HN 0.621 nan 8.150 nan 0.000 0.447 27 E N -0.887 118.915 120.200 -0.664 0.000 2.130 27 E HA -0.286 4.064 4.350 0.001 0.000 0.196 27 E C 2.229 178.584 176.600 -0.409 0.000 0.998 27 E CA 1.474 57.469 56.400 -0.676 0.000 0.806 27 E CB -0.043 29.439 29.700 -0.365 0.000 0.738 27 E HN 0.487 nan 8.360 nan 0.000 0.459 28 R N -0.316 119.988 120.500 -0.327 0.000 2.073 28 R HA -0.099 4.242 4.340 0.001 0.000 0.234 28 R C 2.322 178.514 176.300 -0.180 0.000 1.134 28 R CA 1.243 57.206 56.100 -0.227 0.000 0.952 28 R CB -0.446 29.743 30.300 -0.186 0.000 0.850 28 R HN 0.070 nan 8.270 nan 0.000 0.433 29 V N 0.192 119.956 119.914 -0.249 0.000 2.295 29 V HA -0.244 3.877 4.120 0.001 0.000 0.246 29 V C 1.928 178.017 176.094 -0.007 0.000 1.049 29 V CA 1.761 63.946 62.300 -0.190 0.000 1.024 29 V CB -0.552 31.053 31.823 -0.363 0.000 0.648 29 V HN 0.172 nan 8.190 nan 0.000 0.447 30 F N 0.405 120.305 119.950 -0.083 0.000 2.171 30 F HA -0.092 4.435 4.527 0.000 0.000 0.300 30 F C 2.377 178.352 175.800 0.291 0.000 1.090 30 F CA 0.911 58.959 58.000 0.080 0.000 1.293 30 F CB -0.846 38.148 39.000 -0.010 0.000 1.013 30 F HN 0.083 nan 8.300 nan 0.000 0.486 31 K N 0.370 120.905 120.400 0.224 0.000 2.057 31 K HA -0.198 4.122 4.320 0.001 0.000 0.207 31 K C 2.066 178.757 176.600 0.152 0.000 1.049 31 K CA 1.234 57.564 56.287 0.073 0.000 0.931 31 K CB -0.559 31.790 32.500 -0.251 0.000 0.714 31 K HN 0.366 nan 8.250 nan 0.000 0.440 32 E N -0.325 119.944 120.200 0.115 0.000 2.106 32 E HA -0.198 4.153 4.350 0.001 0.000 0.192 32 E C 1.961 178.665 176.600 0.174 0.000 0.984 32 E CA 0.842 57.303 56.400 0.101 0.000 0.806 32 E CB -0.103 29.634 29.700 0.061 0.000 0.750 32 E HN 0.300 nan 8.360 nan 0.000 0.458 33 Y N 0.387 120.762 120.300 0.124 0.000 2.200 33 Y HA -0.135 4.416 4.550 0.000 0.000 0.290 33 Y C 1.966 177.943 175.900 0.127 0.000 1.137 33 Y CA 1.578 59.757 58.100 0.131 0.000 1.163 33 Y CB -0.406 38.168 38.460 0.190 0.000 0.988 33 Y HN 0.070 nan 8.280 nan 0.000 0.518 34 A N 0.709 123.690 122.820 0.269 0.000 1.877 34 A HA -0.194 4.126 4.320 0.001 0.000 0.216 34 A C 2.183 179.792 177.584 0.043 0.000 1.186 34 A CA 2.057 54.177 52.037 0.137 0.000 0.620 34 A CB -0.593 18.650 19.000 0.405 0.000 0.822 34 A HN 0.537 nan 8.150 nan 0.000 0.443 35 K N -0.302 120.154 120.400 0.092 0.000 2.026 35 K HA -0.184 4.136 4.320 0.001 0.000 0.208 35 K C 2.192 178.783 176.600 -0.015 0.000 1.048 35 K CA 1.727 58.039 56.287 0.042 0.000 0.929 35 K CB -0.189 32.338 32.500 0.044 0.000 0.713 35 K HN 0.518 nan 8.250 nan 0.000 0.439 36 K N 1.160 121.540 120.400 -0.034 0.000 2.152 36 K HA -0.131 4.189 4.320 0.001 0.000 0.206 36 K C 1.042 177.573 176.600 -0.115 0.000 1.048 36 K CA 1.435 57.685 56.287 -0.063 0.000 0.933 36 K CB 0.062 32.532 32.500 -0.051 0.000 0.721 36 K HN 0.118 nan 8.250 nan 0.000 0.447 37 N N -0.039 118.540 118.700 -0.201 0.000 2.276 37 N HA 0.049 4.789 4.740 0.001 0.000 0.212 37 N C -0.036 175.403 175.510 -0.117 0.000 1.127 37 N CA 0.745 53.673 53.050 -0.203 0.000 0.834 37 N CB 1.037 39.302 38.487 -0.370 0.000 1.014 37 N HN 0.442 nan 8.380 nan 0.000 0.491 38 G N 0.814 109.572 108.800 -0.070 0.000 2.221 38 G HA2 -0.252 3.709 3.960 0.001 0.000 0.265 38 G HA3 -0.252 3.709 3.960 0.001 0.000 0.265 38 G C -0.122 174.766 174.900 -0.019 0.000 1.041 38 G CA 0.115 45.195 45.100 -0.033 0.000 0.807 38 G HN 0.182 nan 8.290 nan 0.000 0.502 39 V N -0.167 119.742 119.914 -0.010 0.000 2.513 39 V HA 0.571 4.691 4.120 0.001 0.000 0.299 39 V C 0.602 176.745 176.094 0.082 0.000 1.035 39 V CA -0.449 61.858 62.300 0.011 0.000 0.889 39 V CB 1.855 33.665 31.823 -0.021 0.000 0.988 39 V HN 0.248 nan 8.190 nan 0.000 0.440 40 D N 1.840 122.288 120.400 0.080 0.000 2.931 40 D HA 0.379 5.020 4.640 0.001 0.000 0.241 40 D C 0.902 177.307 176.300 0.175 0.000 1.494 40 D CA 1.276 55.366 54.000 0.150 0.000 1.260 40 D CB 0.720 41.580 40.800 0.099 0.000 0.953 40 D HN 0.881 nan 8.370 nan 0.000 0.240 41 G N 1.204 110.064 108.800 0.100 0.000 2.907 41 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 41 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 41 G C -0.260 174.740 174.900 0.168 0.000 1.448 41 G CA 0.281 45.421 45.100 0.065 0.000 0.911 41 G HN 0.393 nan 8.290 nan 0.000 0.553 42 E N -0.565 119.695 120.200 0.100 0.000 2.200 42 E HA 0.509 4.859 4.350 0.001 0.000 0.283 42 E C -0.556 176.138 176.600 0.157 0.000 1.015 42 E CA -0.680 55.827 56.400 0.179 0.000 0.819 42 E CB 0.427 30.190 29.700 0.105 0.000 1.081 42 E HN 0.468 nan 8.360 nan 0.000 0.397 43 W N 2.966 124.318 121.300 0.086 0.000 2.390 43 W HA 0.397 5.058 4.660 0.000 0.000 0.312 43 W C -0.263 176.339 176.519 0.137 0.000 1.123 43 W CA -0.409 57.015 57.345 0.132 0.000 1.202 43 W CB 1.815 31.377 29.460 0.171 0.000 1.251 43 W HN 0.285 nan 8.180 nan 0.000 0.511 44 T N 3.097 117.848 114.554 0.328 0.000 2.876 44 T HA 0.364 4.715 4.350 0.001 0.000 0.289 44 T C -1.959 172.885 174.700 0.240 0.000 1.014 44 T CA -0.548 61.688 62.100 0.227 0.000 0.986 44 T CB 1.339 70.266 68.868 0.099 0.000 1.021 44 T HN 0.166 nan 8.240 nan 0.000 0.458 45 Y N 2.198 122.501 120.300 0.005 0.000 2.361 45 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 45 Y C -1.233 174.574 175.900 -0.156 0.000 0.965 45 Y CA -1.462 56.502 58.100 -0.227 0.000 1.091 45 Y CB 1.521 39.751 38.460 -0.384 0.000 1.182 45 Y HN 0.572 nan 8.280 nan 0.000 0.450 46 D N 4.257 124.081 120.400 -0.960 0.000 2.440 46 D HA 0.176 4.816 4.640 0.001 0.000 0.239 46 D C 0.333 176.012 176.300 -1.034 0.000 1.084 46 D CA -0.501 53.064 54.000 -0.724 0.000 0.843 46 D CB 0.999 41.583 40.800 -0.360 0.000 1.097 46 D HN 0.679 nan 8.370 nan 0.000 0.531 47 D N 2.991 122.920 120.400 -0.785 0.000 2.178 47 D HA -0.191 4.449 4.640 0.001 0.000 0.201 47 D C 1.725 177.917 176.300 -0.180 0.000 0.980 47 D CA 1.186 54.963 54.000 -0.371 0.000 0.842 47 D CB -0.444 40.337 40.800 -0.032 0.000 0.948 47 D HN 0.325 nan 8.370 nan 0.000 0.472 48 A N 0.290 123.004 122.820 -0.176 0.000 1.930 48 A HA -0.061 4.259 4.320 0.001 0.000 0.217 48 A C 2.231 179.753 177.584 -0.103 0.000 1.175 48 A CA 2.241 54.216 52.037 -0.105 0.000 0.627 48 A CB -0.851 18.094 19.000 -0.090 0.000 0.815 48 A HN 0.459 nan 8.150 nan 0.000 0.443 49 T N -4.766 109.700 114.554 -0.146 0.000 3.092 49 T HA 0.211 4.561 4.350 0.001 0.000 0.258 49 T C 0.330 174.983 174.700 -0.080 0.000 1.031 49 T CA 0.215 62.253 62.100 -0.104 0.000 0.925 49 T CB 0.098 68.906 68.868 -0.099 0.000 1.036 49 T HN 0.273 nan 8.240 nan 0.000 0.544 50 K N 1.438 121.784 120.400 -0.091 0.000 3.012 50 K HA -0.119 4.201 4.320 0.001 0.000 0.259 50 K C -0.506 176.248 176.600 0.256 0.000 0.989 50 K CA 0.753 57.108 56.287 0.113 0.000 0.728 50 K CB -2.806 29.640 32.500 -0.089 0.000 1.260 50 K HN 0.599 nan 8.250 nan 0.000 0.480 51 T N 0.564 115.133 114.554 0.025 0.000 2.807 51 T HA 0.638 4.988 4.350 0.001 0.000 0.279 51 T C -0.063 174.688 174.700 0.086 0.000 0.993 51 T CA -0.534 61.643 62.100 0.130 0.000 0.970 51 T CB 0.726 69.603 68.868 0.014 0.000 0.950 51 T HN 0.033 nan 8.240 nan 0.000 0.441 52 F N 1.736 121.855 119.950 0.281 0.000 2.421 52 F HA 0.520 5.048 4.527 0.001 0.000 0.337 52 F C 1.011 176.807 175.800 -0.007 0.000 1.105 52 F CA -0.642 57.521 58.000 0.271 0.000 1.049 52 F CB 1.585 40.809 39.000 0.374 0.000 1.139 52 F HN 0.355 nan 8.300 nan 0.000 0.479 53 T N 3.161 117.778 114.554 0.106 0.000 2.812 53 T HA 0.597 4.948 4.350 0.001 0.000 0.282 53 T C -0.874 173.725 174.700 -0.170 0.000 0.990 53 T CA -0.621 61.443 62.100 -0.060 0.000 0.960 53 T CB 1.490 70.332 68.868 -0.044 0.000 0.948 53 T HN 0.244 nan 8.240 nan 0.000 0.438 54 V N 3.486 123.194 119.914 -0.343 0.000 2.444 54 V HA 0.482 4.602 4.120 0.001 0.000 0.294 54 V C 0.199 176.123 176.094 -0.283 0.000 1.022 54 V CA -0.734 61.255 62.300 -0.517 0.000 0.850 54 V CB 1.830 33.078 31.823 -0.958 0.000 0.992 54 V HN 0.933 nan 8.190 nan 0.000 0.426 55 T N 5.112 119.555 114.554 -0.184 0.000 2.795 55 T HA 0.409 4.759 4.350 0.001 0.000 0.282 55 T C 0.044 174.696 174.700 -0.081 0.000 0.980 55 T CA -0.510 61.528 62.100 -0.103 0.000 1.012 55 T CB 0.990 69.825 68.868 -0.054 0.000 0.936 55 T HN 0.756 nan 8.240 nan 0.000 0.457 56 E N 0.000 120.161 120.200 -0.065 0.000 0.000 56 E HA 0.000 4.350 4.350 0.001 0.000 0.000 56 E CA 0.000 56.378 56.400 -0.037 0.000 0.000 56 E CB 0.000 29.677 29.700 -0.039 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000