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 1fcc_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTYKLVINGK TLKGETTTEA VDAATAEKVF KQYANDNGVD 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 0.000 174.473 174.700 -0.378 0.000 1.109 1 T CA 0.000 61.935 62.100 -0.275 0.000 1.349 1 T CB 0.000 68.782 68.868 -0.143 0.000 0.612 2 T N 1.329 115.654 114.554 -0.381 0.000 2.422 2 T HA -0.038 4.302 4.350 -0.018 0.000 0.524 2 T C -1.444 173.117 174.700 -0.232 0.000 0.835 2 T CA 0.269 62.224 62.100 -0.241 0.000 2.787 2 T CB -1.926 66.876 68.868 -0.108 0.000 1.749 2 T HN 0.753 nan 8.240 nan 0.000 0.524 3 Y N 1.783 122.203 120.300 0.199 0.000 2.429 3 Y HA 0.632 5.168 4.550 -0.022 0.000 0.342 3 Y C 0.505 176.721 175.900 0.527 0.000 1.004 3 Y CA -1.589 56.730 58.100 0.366 0.000 1.075 3 Y CB 1.651 40.464 38.460 0.588 0.000 1.214 3 Y HN 0.594 nan 8.280 nan 0.000 0.455 4 K N 2.479 123.229 120.400 0.583 0.000 2.259 4 K HA 0.748 5.058 4.320 -0.018 0.000 0.252 4 K C -1.825 174.744 176.600 -0.051 0.000 0.936 4 K CA -0.954 55.526 56.287 0.322 0.000 0.810 4 K CB 2.041 34.622 32.500 0.135 0.000 1.143 4 K HN 0.544 nan 8.250 nan 0.000 0.427 5 L N 2.933 123.717 121.223 -0.731 0.000 2.325 5 L HA 0.466 4.795 4.340 -0.018 0.000 0.278 5 L C -1.435 175.188 176.870 -0.413 0.000 1.023 5 L CA -0.523 53.803 54.840 -0.857 0.000 0.811 5 L CB 2.025 43.054 42.059 -1.716 0.000 1.249 5 L HN 0.587 nan 8.230 nan 0.000 0.431 6 V N 6.485 126.248 119.914 -0.252 0.000 2.334 6 V HA 0.420 4.529 4.120 -0.018 0.000 0.281 6 V C 0.068 176.041 176.094 -0.203 0.000 1.016 6 V CA -0.397 61.794 62.300 -0.181 0.000 0.832 6 V CB 1.040 32.794 31.823 -0.114 0.000 0.999 6 V HN 0.593 nan 8.190 nan 0.000 0.439 7 I N 4.472 124.931 120.570 -0.185 0.000 2.307 7 I HA 0.374 4.534 4.170 -0.018 0.000 0.287 7 I C 0.161 176.204 176.117 -0.124 0.000 1.054 7 I CA -0.172 61.023 61.300 -0.175 0.000 1.218 7 I CB 0.646 38.578 38.000 -0.113 0.000 1.398 7 I HN 0.486 nan 8.210 nan 0.000 0.475 8 N N 5.836 124.456 118.700 -0.135 0.000 3.271 8 N HA 0.260 4.989 4.740 -0.018 0.000 0.303 8 N C 0.161 175.614 175.510 -0.095 0.000 1.415 8 N CA -0.043 52.950 53.050 -0.096 0.000 1.159 8 N CB 1.452 39.886 38.487 -0.089 0.000 1.432 8 N HN 0.763 nan 8.380 nan 0.000 0.521 9 G N 0.040 108.790 108.800 -0.084 0.000 2.461 9 G HA2 0.290 4.239 3.960 -0.018 0.000 0.329 9 G HA3 0.290 4.239 3.960 -0.018 0.000 0.329 9 G C -0.163 174.710 174.900 -0.044 0.000 1.170 9 G CA -0.577 44.480 45.100 -0.072 0.000 0.935 9 G HN 0.152 nan 8.290 nan 0.000 0.492 10 K N 1.180 121.558 120.400 -0.036 0.000 2.511 10 K HA 0.095 4.404 4.320 -0.018 0.000 0.280 10 K C 0.991 177.580 176.600 -0.018 0.000 1.008 10 K CA 1.206 57.478 56.287 -0.024 0.000 1.050 10 K CB 0.122 32.611 32.500 -0.018 0.000 0.889 10 K HN 0.924 nan 8.250 nan 0.000 0.484 11 T N -0.434 114.112 114.554 -0.015 0.000 3.799 11 T HA -0.210 4.130 4.350 -0.018 0.000 0.358 11 T C -0.345 174.351 174.700 -0.006 0.000 0.759 11 T CA 0.840 62.934 62.100 -0.010 0.000 1.869 11 T CB -1.235 67.629 68.868 -0.007 0.000 1.837 11 T HN 0.416 nan 8.240 nan 0.000 0.762 12 L N -0.697 120.521 121.223 -0.009 0.000 2.845 12 L HA 0.552 4.881 4.340 -0.018 0.000 0.253 12 L C -1.097 175.766 176.870 -0.011 0.000 0.959 12 L CA -0.871 53.969 54.840 -0.001 0.000 1.001 12 L CB 1.465 43.531 42.059 0.012 0.000 1.374 12 L HN 0.319 nan 8.230 nan 0.000 0.469 13 K N 2.721 123.115 120.400 -0.011 0.000 2.221 13 K HA 0.957 5.266 4.320 -0.018 0.000 0.258 13 K C -0.176 176.413 176.600 -0.017 0.000 0.944 13 K CA -0.313 55.960 56.287 -0.023 0.000 0.823 13 K CB 2.261 34.746 32.500 -0.024 0.000 1.113 13 K HN 0.855 nan 8.250 nan 0.000 0.431 14 G N 1.327 110.106 108.800 -0.035 0.000 2.317 14 G HA2 0.197 4.147 3.960 -0.018 0.000 0.293 14 G HA3 0.197 4.147 3.960 -0.018 0.000 0.293 14 G C -1.967 172.888 174.900 -0.074 0.000 1.287 14 G CA -0.813 44.266 45.100 -0.036 0.000 0.850 14 G HN 0.608 nan 8.290 nan 0.000 0.515 15 E N -1.584 118.570 120.200 -0.077 0.000 2.392 15 E HA 0.761 5.101 4.350 -0.018 0.000 0.279 15 E C -1.390 175.141 176.600 -0.115 0.000 0.964 15 E CA -0.900 55.428 56.400 -0.121 0.000 0.777 15 E CB 2.267 31.914 29.700 -0.089 0.000 1.249 15 E HN 0.512 nan 8.360 nan 0.000 0.449 16 T N 0.528 114.982 114.554 -0.166 0.000 2.816 16 T HA 0.626 4.966 4.350 -0.018 0.000 0.299 16 T C -1.146 173.619 174.700 0.108 0.000 1.230 16 T CA -0.443 61.620 62.100 -0.062 0.000 1.007 16 T CB 1.913 70.689 68.868 -0.154 0.000 1.289 16 T HN 0.730 nan 8.240 nan 0.000 0.508 17 T N -1.043 113.647 114.554 0.226 0.000 2.916 17 T HA 0.852 5.192 4.350 -0.018 0.000 0.292 17 T C -1.039 173.789 174.700 0.214 0.000 1.055 17 T CA -0.566 61.723 62.100 0.314 0.000 1.009 17 T CB 1.967 70.925 68.868 0.150 0.000 1.118 17 T HN 0.527 nan 8.240 nan 0.000 0.497 18 T N 1.490 116.108 114.554 0.108 0.000 2.982 18 T HA 0.467 4.807 4.350 -0.018 0.000 0.321 18 T C -1.318 173.337 174.700 -0.076 0.000 1.229 18 T CA -0.651 61.390 62.100 -0.098 0.000 1.044 18 T CB 2.003 70.621 68.868 -0.415 0.000 1.184 18 T HN 0.727 nan 8.240 nan 0.000 0.477 19 E N 1.538 121.694 120.200 -0.074 0.000 2.194 19 E HA 0.666 5.005 4.350 -0.018 0.000 0.284 19 E C -0.555 176.000 176.600 -0.074 0.000 1.035 19 E CA 0.006 56.363 56.400 -0.073 0.000 0.836 19 E CB 0.716 30.387 29.700 -0.048 0.000 1.070 19 E HN 0.818 nan 8.360 nan 0.000 0.401 20 A N 2.811 125.583 122.820 -0.081 0.000 2.593 20 A HA 0.558 4.868 4.320 -0.018 0.000 0.290 20 A C 0.074 177.654 177.584 -0.007 0.000 1.126 20 A CA -0.662 51.363 52.037 -0.019 0.000 0.695 20 A CB 0.764 19.810 19.000 0.076 0.000 1.290 20 A HN 0.374 nan 8.150 nan 0.000 0.414 21 V N 0.474 120.413 119.914 0.041 0.000 2.337 21 V HA 0.064 4.173 4.120 -0.018 0.000 0.210 21 V C 0.819 176.990 176.094 0.129 0.000 1.053 21 V CA 1.655 63.985 62.300 0.050 0.000 1.093 21 V CB -0.790 31.056 31.823 0.039 0.000 0.690 21 V HN 1.007 nan 8.190 nan 0.000 0.475 22 D N -0.086 120.405 120.400 0.152 0.000 2.354 22 D HA 0.368 4.998 4.640 -0.018 0.000 0.247 22 D C 0.811 177.312 176.300 0.336 0.000 1.138 22 D CA 0.201 54.321 54.000 0.200 0.000 0.958 22 D CB 0.910 41.765 40.800 0.091 0.000 1.144 22 D HN 0.315 nan 8.370 nan 0.000 0.458 23 A N 0.577 123.533 122.820 0.227 0.000 1.933 23 A HA 0.025 4.334 4.320 -0.018 0.000 0.218 23 A C 2.107 179.691 177.584 0.000 0.000 1.175 23 A CA 1.971 53.949 52.037 -0.098 0.000 0.628 23 A CB -1.218 17.510 19.000 -0.453 0.000 0.814 23 A HN 0.676 nan 8.150 nan 0.000 0.444 24 A N -1.064 121.742 122.820 -0.023 0.000 2.070 24 A HA -0.031 4.278 4.320 -0.018 0.000 0.220 24 A C 1.811 179.385 177.584 -0.017 0.000 1.159 24 A CA 1.855 53.872 52.037 -0.032 0.000 0.656 24 A CB -0.819 18.149 19.000 -0.052 0.000 0.800 24 A HN 0.366 nan 8.150 nan 0.000 0.453 25 T N -0.497 114.076 114.554 0.030 0.000 3.312 25 T HA 0.499 4.838 4.350 -0.018 0.000 0.251 25 T C 1.211 175.899 174.700 -0.019 0.000 1.012 25 T CA 0.519 62.618 62.100 -0.002 0.000 0.925 25 T CB 0.248 69.121 68.868 0.009 0.000 1.049 25 T HN 0.522 nan 8.240 nan 0.000 0.583 26 A N 0.957 123.768 122.820 -0.016 0.000 1.993 26 A HA 0.306 4.616 4.320 -0.018 0.000 0.202 26 A C 1.952 179.296 177.584 -0.401 0.000 1.461 26 A CA 0.229 52.186 52.037 -0.134 0.000 0.824 26 A CB -0.249 18.889 19.000 0.229 0.000 1.024 26 A HN 0.406 nan 8.150 nan 0.000 0.507 27 E N 0.642 120.639 120.200 -0.338 0.000 2.048 27 E HA -0.279 4.061 4.350 -0.018 0.000 0.202 27 E C 1.826 178.226 176.600 -0.334 0.000 1.021 27 E CA 2.001 58.140 56.400 -0.434 0.000 0.825 27 E CB -0.139 29.472 29.700 -0.148 0.000 0.756 27 E HN 0.539 nan 8.360 nan 0.000 0.454 28 K N -0.259 120.012 120.400 -0.215 0.000 2.152 28 K HA -0.144 4.165 4.320 -0.018 0.000 0.206 28 K C 2.064 178.582 176.600 -0.136 0.000 1.048 28 K CA 1.261 57.451 56.287 -0.161 0.000 0.933 28 K CB 0.012 32.448 32.500 -0.108 0.000 0.721 28 K HN 0.053 nan 8.250 nan 0.000 0.447 29 V N 0.715 120.518 119.914 -0.185 0.000 2.231 29 V HA -0.222 3.888 4.120 -0.018 0.000 0.240 29 V C 1.944 177.993 176.094 -0.075 0.000 1.039 29 V CA 1.666 63.859 62.300 -0.178 0.000 0.998 29 V CB -0.538 31.095 31.823 -0.316 0.000 0.639 29 V HN 0.095 nan 8.190 nan 0.000 0.451 30 F N 0.734 120.627 119.950 -0.095 0.000 2.043 30 F HA -0.247 4.280 4.527 0.000 0.000 0.297 30 F C 2.440 178.325 175.800 0.142 0.000 1.118 30 F CA 1.977 59.972 58.000 -0.007 0.000 1.202 30 F CB -1.062 37.864 39.000 -0.123 0.000 0.965 30 F HN 0.042 nan 8.300 nan 0.000 0.482 31 K N -0.394 120.076 120.400 0.117 0.000 2.173 31 K HA -0.306 4.003 4.320 -0.018 0.000 0.207 31 K C 2.140 178.852 176.600 0.187 0.000 1.046 31 K CA 1.813 58.107 56.287 0.012 0.000 0.929 31 K CB -0.236 31.993 32.500 -0.451 0.000 0.720 31 K HN 0.187 nan 8.250 nan 0.000 0.453 32 Q N -0.448 119.430 119.800 0.130 0.000 2.083 32 Q HA -0.189 4.140 4.340 -0.018 0.000 0.198 32 Q C 1.802 177.916 176.000 0.190 0.000 0.969 32 Q CA 1.546 57.421 55.803 0.120 0.000 0.838 32 Q CB -0.534 28.240 28.738 0.060 0.000 0.900 32 Q HN 0.437 nan 8.270 nan 0.000 0.436 33 Y N 0.469 120.849 120.300 0.134 0.000 2.151 33 Y HA -0.256 4.281 4.550 -0.021 0.000 0.284 33 Y C 2.031 178.020 175.900 0.148 0.000 1.166 33 Y CA 2.136 60.322 58.100 0.145 0.000 1.163 33 Y CB -0.832 37.755 38.460 0.212 0.000 0.974 33 Y HN 0.199 nan 8.280 nan 0.000 0.511 34 A N 0.414 123.537 122.820 0.506 0.000 1.940 34 A HA -0.245 4.065 4.320 -0.018 0.000 0.219 34 A C 1.952 179.660 177.584 0.207 0.000 1.176 34 A CA 2.107 54.378 52.037 0.390 0.000 0.631 34 A CB -0.662 18.679 19.000 0.569 0.000 0.814 34 A HN 0.618 nan 8.150 nan 0.000 0.446 35 N N -0.387 118.414 118.700 0.169 0.000 2.392 35 N HA -0.012 4.717 4.740 -0.018 0.000 0.177 35 N C 0.491 176.016 175.510 0.026 0.000 1.066 35 N CA 0.758 53.864 53.050 0.093 0.000 0.895 35 N CB -0.147 38.393 38.487 0.088 0.000 0.988 35 N HN 0.359 nan 8.380 nan 0.000 0.457 36 D N 0.105 120.497 120.400 -0.013 0.000 2.312 36 D HA 0.032 4.662 4.640 -0.018 0.000 0.211 36 D C 1.073 177.300 176.300 -0.121 0.000 0.964 36 D CA 0.694 54.645 54.000 -0.081 0.000 0.877 36 D CB 0.080 40.793 40.800 -0.144 0.000 0.924 36 D HN 0.204 nan 8.370 nan 0.000 0.515 37 N N -0.820 117.811 118.700 -0.115 0.000 2.220 37 N HA 0.069 4.798 4.740 -0.018 0.000 0.195 37 N C 0.764 176.258 175.510 -0.027 0.000 1.123 37 N CA 0.596 53.587 53.050 -0.099 0.000 0.874 37 N CB 1.436 39.845 38.487 -0.130 0.000 0.995 37 N HN 0.115 nan 8.380 nan 0.000 0.498 38 G N 1.232 110.033 108.800 0.001 0.000 2.149 38 G HA2 -0.222 3.728 3.960 -0.018 0.000 0.235 38 G HA3 -0.222 3.728 3.960 -0.018 0.000 0.235 38 G C -0.150 174.762 174.900 0.019 0.000 1.018 38 G CA 0.044 45.151 45.100 0.012 0.000 0.728 38 G HN 0.119 nan 8.290 nan 0.000 0.508 39 V N 0.642 120.576 119.914 0.035 0.000 2.617 39 V HA 0.731 4.840 4.120 -0.018 0.000 0.298 39 V C 0.040 176.153 176.094 0.032 0.000 1.048 39 V CA -0.152 62.155 62.300 0.012 0.000 0.964 39 V CB 1.970 33.793 31.823 0.000 0.000 1.004 39 V HN 0.444 nan 8.190 nan 0.000 0.466 40 D N 2.075 122.474 120.400 -0.001 0.000 2.738 40 D HA 0.583 5.212 4.640 -0.018 0.000 0.218 40 D C -0.301 175.992 176.300 -0.013 0.000 1.345 40 D CA 0.190 54.215 54.000 0.042 0.000 0.943 40 D CB 2.020 42.852 40.800 0.054 0.000 1.514 40 D HN 0.755 nan 8.370 nan 0.000 0.585 41 G N 2.525 111.307 108.800 -0.029 0.000 2.677 41 G HA2 0.338 4.288 3.960 -0.018 0.000 0.283 41 G HA3 0.338 4.288 3.960 -0.018 0.000 0.283 41 G C -1.166 173.723 174.900 -0.018 0.000 1.221 41 G CA -0.583 44.468 45.100 -0.082 0.000 0.851 41 G HN 0.341 nan 8.290 nan 0.000 0.504 42 E N -0.639 119.524 120.200 -0.062 0.000 2.222 42 E HA 0.481 4.820 4.350 -0.018 0.000 0.272 42 E C -1.336 175.305 176.600 0.069 0.000 0.982 42 E CA -0.416 56.035 56.400 0.086 0.000 0.842 42 E CB 2.156 31.893 29.700 0.062 0.000 1.144 42 E HN 0.395 nan 8.360 nan 0.000 0.397 43 W N 0.397 121.735 121.300 0.062 0.000 2.719 43 W HA 0.439 5.096 4.660 -0.005 0.000 0.352 43 W C -0.146 176.427 176.519 0.091 0.000 1.085 43 W CA -0.335 57.068 57.345 0.097 0.000 1.187 43 W CB 1.796 31.341 29.460 0.140 0.000 1.417 43 W HN 0.408 nan 8.180 nan 0.000 0.557 44 T N -1.880 112.902 114.554 0.381 0.000 2.889 44 T HA 0.514 4.853 4.350 -0.018 0.000 0.315 44 T C -1.527 173.276 174.700 0.170 0.000 1.291 44 T CA -0.604 61.623 62.100 0.212 0.000 1.028 44 T CB 2.211 71.143 68.868 0.107 0.000 1.235 44 T HN 0.421 nan 8.240 nan 0.000 0.491 45 Y N 0.504 120.719 120.300 -0.142 0.000 3.135 45 Y HA 0.710 5.251 4.550 -0.015 0.000 0.343 45 Y C -0.459 175.302 175.900 -0.232 0.000 1.322 45 Y CA -0.536 57.330 58.100 -0.390 0.000 0.993 45 Y CB 1.263 39.467 38.460 -0.426 0.000 1.306 45 Y HN 0.894 nan 8.280 nan 0.000 0.798 46 D N 0.784 120.915 120.400 -0.449 0.000 3.498 46 D HA -0.080 4.549 4.640 -0.018 0.000 0.123 46 D C -0.556 175.500 176.300 -0.406 0.000 0.854 46 D CA 0.059 53.887 54.000 -0.286 0.000 2.025 46 D CB -0.480 40.183 40.800 -0.228 0.000 0.493 46 D HN 0.706 nan 8.370 nan 0.000 0.908 47 D N 0.901 121.182 120.400 -0.197 0.000 2.280 47 D HA -0.179 4.450 4.640 -0.018 0.000 0.206 47 D C 1.783 178.052 176.300 -0.051 0.000 0.988 47 D CA 1.312 55.274 54.000 -0.063 0.000 0.886 47 D CB 0.318 41.226 40.800 0.179 0.000 0.914 47 D HN 0.545 nan 8.370 nan 0.000 0.473 48 A N -0.167 122.618 122.820 -0.057 0.000 1.908 48 A HA -0.183 4.127 4.320 -0.018 0.000 0.218 48 A C 2.209 179.763 177.584 -0.050 0.000 1.181 48 A CA 2.672 54.688 52.037 -0.036 0.000 0.627 48 A CB -0.561 18.417 19.000 -0.036 0.000 0.818 48 A HN 0.409 nan 8.150 nan 0.000 0.445 49 T N -4.588 109.905 114.554 -0.103 0.000 3.010 49 T HA 0.300 4.639 4.350 -0.018 0.000 0.257 49 T C 0.460 175.096 174.700 -0.105 0.000 1.020 49 T CA 0.362 62.407 62.100 -0.092 0.000 0.938 49 T CB -0.055 68.754 68.868 -0.098 0.000 1.049 49 T HN 0.464 nan 8.240 nan 0.000 0.522 50 K N 1.745 122.020 120.400 -0.207 0.000 3.077 50 K HA -0.135 4.174 4.320 -0.018 0.000 0.264 50 K C -0.669 175.835 176.600 -0.160 0.000 1.008 50 K CA 0.622 56.821 56.287 -0.146 0.000 0.740 50 K CB -2.174 30.480 32.500 0.256 0.000 1.273 50 K HN 0.541 nan 8.250 nan 0.000 0.477 51 T N -0.343 113.923 114.554 -0.481 0.000 2.930 51 T HA 0.748 5.088 4.350 -0.018 0.000 0.290 51 T C -0.364 174.081 174.700 -0.426 0.000 1.052 51 T CA -0.595 61.358 62.100 -0.244 0.000 1.017 51 T CB 1.134 69.920 68.868 -0.137 0.000 1.137 51 T HN 0.120 nan 8.240 nan 0.000 0.511 52 F N 0.332 120.250 119.950 -0.052 0.000 2.577 52 F HA 0.621 5.133 4.527 -0.025 0.000 0.318 52 F C 0.370 176.161 175.800 -0.014 0.000 1.065 52 F CA -0.677 57.370 58.000 0.079 0.000 0.929 52 F CB 2.675 41.793 39.000 0.196 0.000 1.237 52 F HN 0.374 nan 8.300 nan 0.000 0.468 53 T N 2.297 116.991 114.554 0.233 0.000 2.949 53 T HA 0.488 4.828 4.350 -0.018 0.000 0.300 53 T C -1.262 173.349 174.700 -0.149 0.000 0.988 53 T CA -0.641 61.465 62.100 0.010 0.000 0.993 53 T CB 1.182 70.045 68.868 -0.009 0.000 0.984 53 T HN 0.337 nan 8.240 nan 0.000 0.442 54 V N 2.676 122.346 119.914 -0.407 0.000 2.370 54 V HA 0.647 4.756 4.120 -0.018 0.000 0.279 54 V C 0.168 176.040 176.094 -0.371 0.000 1.029 54 V CA -0.732 61.145 62.300 -0.704 0.000 0.870 54 V CB 1.030 32.314 31.823 -0.898 0.000 0.984 54 V HN 0.899 nan 8.190 nan 0.000 0.451 55 T N 4.086 118.463 114.554 -0.295 0.000 2.977 55 T HA 0.357 4.697 4.350 -0.018 0.000 0.346 55 T C 0.031 174.648 174.700 -0.138 0.000 1.140 55 T CA -0.405 61.596 62.100 -0.166 0.000 1.040 55 T CB 0.591 69.398 68.868 -0.103 0.000 1.046 55 T HN 0.788 nan 8.240 nan 0.000 0.494 56 E N 0.000 120.125 120.200 -0.125 0.000 0.000 56 E HA 0.000 4.339 4.350 -0.018 0.000 0.000 56 E CA 0.000 56.350 56.400 -0.083 0.000 0.000 56 E CB 0.000 29.661 29.700 -0.065 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000