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 2ghy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFG 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 T N -0.559 113.985 114.554 -0.017 0.000 10.222 2 T HA -0.290 4.062 4.350 0.002 0.000 0.382 2 T C 1.027 175.698 174.700 -0.049 0.000 1.698 2 T CA 2.274 64.353 62.100 -0.034 0.000 2.662 2 T CB -0.864 67.975 68.868 -0.049 0.000 2.712 2 T HN 0.837 nan 8.240 nan 0.000 1.066 3 K N -1.349 119.019 120.400 -0.053 0.000 4.998 3 K HA -0.356 3.966 4.320 0.002 0.000 0.444 3 K C 1.399 177.948 176.600 -0.086 0.000 0.393 3 K CA 2.058 58.311 56.287 -0.056 0.000 1.908 3 K CB -1.394 31.081 32.500 -0.042 0.000 0.757 3 K HN 0.421 nan 8.250 nan 0.000 0.588 4 Q N 1.149 120.886 119.800 -0.104 0.000 2.119 4 Q HA -0.077 4.265 4.340 0.002 0.000 0.201 4 Q C 1.633 177.481 176.000 -0.254 0.000 0.972 4 Q CA 1.969 57.688 55.803 -0.140 0.000 0.847 4 Q CB -0.006 28.660 28.738 -0.119 0.000 0.903 4 Q HN 0.439 nan 8.270 nan 0.000 0.433 5 E N 0.390 120.389 120.200 -0.335 0.000 2.110 5 E HA -0.173 4.179 4.350 0.002 0.000 0.193 5 E C 1.724 178.046 176.600 -0.462 0.000 0.988 5 E CA 0.956 56.949 56.400 -0.678 0.000 0.804 5 E CB -0.015 29.389 29.700 -0.493 0.000 0.745 5 E HN 0.271 nan 8.360 nan 0.000 0.458 6 K N -0.007 120.275 120.400 -0.196 0.000 2.155 6 K HA -0.030 4.292 4.320 0.002 0.000 0.203 6 K C 2.179 178.738 176.600 -0.067 0.000 1.052 6 K CA 1.132 57.371 56.287 -0.080 0.000 0.948 6 K CB 0.038 32.515 32.500 -0.037 0.000 0.728 6 K HN 0.016 nan 8.250 nan 0.000 0.448 7 T N 1.154 115.649 114.554 -0.098 0.000 2.746 7 T HA -0.129 4.222 4.350 0.002 0.000 0.267 7 T C 1.973 176.639 174.700 -0.056 0.000 1.039 7 T CA 1.337 63.395 62.100 -0.069 0.000 1.142 7 T CB -0.173 68.649 68.868 -0.076 0.000 0.866 7 T HN 0.307 nan 8.240 nan 0.000 0.444 8 A N 1.371 124.116 122.820 -0.125 0.000 1.877 8 A HA -0.026 4.296 4.320 0.002 0.000 0.216 8 A C 2.234 179.855 177.584 0.062 0.000 1.186 8 A CA 1.350 53.342 52.037 -0.076 0.000 0.620 8 A CB -0.879 17.967 19.000 -0.258 0.000 0.822 8 A HN 0.406 nan 8.150 nan 0.000 0.443 9 L N 0.428 121.698 121.223 0.078 0.000 2.046 9 L HA -0.167 4.174 4.340 0.002 0.000 0.208 9 L C 1.792 178.790 176.870 0.213 0.000 1.077 9 L CA 2.288 57.254 54.840 0.209 0.000 0.747 9 L CB -0.838 41.343 42.059 0.203 0.000 0.896 9 L HN 0.333 nan 8.230 nan 0.000 0.432 10 N N -0.810 117.968 118.700 0.129 0.000 2.166 10 N HA -0.205 4.537 4.740 0.002 0.000 0.186 10 N C 1.853 177.443 175.510 0.133 0.000 1.019 10 N CA 1.761 54.880 53.050 0.114 0.000 0.856 10 N CB -0.324 38.187 38.487 0.040 0.000 0.993 10 N HN 0.467 nan 8.380 nan 0.000 0.426 11 M N 0.145 119.820 119.600 0.124 0.000 2.200 11 M HA 0.018 4.499 4.480 0.002 0.000 0.265 11 M C 1.820 178.248 176.300 0.214 0.000 1.066 11 M CA 0.965 56.366 55.300 0.167 0.000 1.127 11 M CB 0.068 32.736 32.600 0.113 0.000 1.379 11 M HN 0.139 nan 8.290 nan 0.000 0.420 12 A N 0.376 123.322 122.820 0.209 0.000 1.933 12 A HA -0.205 4.116 4.320 0.002 0.000 0.218 12 A C 2.146 179.862 177.584 0.218 0.000 1.175 12 A CA 1.789 53.965 52.037 0.230 0.000 0.628 12 A CB -0.722 18.450 19.000 0.287 0.000 0.814 12 A HN 0.591 nan 8.150 nan 0.000 0.444 13 R N -1.877 118.754 120.500 0.217 0.000 2.075 13 R HA -0.109 4.233 4.340 0.002 0.000 0.232 13 R C 1.939 178.247 176.300 0.014 0.000 1.126 13 R CA 1.542 57.602 56.100 -0.067 0.000 0.963 13 R CB -0.411 29.877 30.300 -0.020 0.000 0.858 13 R HN 0.461 nan 8.270 nan 0.000 0.435 14 F N 1.520 121.452 119.950 -0.030 0.000 2.095 14 F HA -0.160 4.369 4.527 0.004 0.000 0.298 14 F C 1.848 177.641 175.800 -0.011 0.000 1.104 14 F CA 1.440 59.428 58.000 -0.020 0.000 1.232 14 F CB -0.340 38.661 39.000 0.002 0.000 0.987 14 F HN -0.027 nan 8.300 nan 0.000 0.475 15 I N -0.302 120.252 120.570 -0.026 0.000 2.286 15 I HA -0.282 3.889 4.170 0.002 0.000 0.248 15 I C 2.731 178.783 176.117 -0.109 0.000 1.115 15 I CA 1.004 62.228 61.300 -0.127 0.000 1.392 15 I CB -0.530 37.472 38.000 0.003 0.000 1.065 15 I HN 0.074 nan 8.210 nan 0.000 0.418 16 R N 0.741 121.196 120.500 -0.075 0.000 2.080 16 R HA -0.159 4.182 4.340 0.002 0.000 0.236 16 R C 2.475 178.761 176.300 -0.023 0.000 1.137 16 R CA 2.015 58.066 56.100 -0.082 0.000 0.943 16 R CB -0.370 29.815 30.300 -0.192 0.000 0.846 16 R HN 0.290 nan 8.270 nan 0.000 0.431 17 S N 0.775 116.420 115.700 -0.093 0.000 2.359 17 S HA -0.145 4.327 4.470 0.002 0.000 0.224 17 S C 1.832 176.357 174.600 -0.126 0.000 1.035 17 S CA 1.172 59.321 58.200 -0.085 0.000 1.018 17 S CB -0.100 63.063 63.200 -0.062 0.000 0.876 17 S HN 0.347 nan 8.310 nan 0.000 0.448 18 Q N 0.580 120.223 119.800 -0.260 0.000 2.187 18 Q HA -0.002 4.340 4.340 0.002 0.000 0.199 18 Q C 2.488 178.398 176.000 -0.151 0.000 0.957 18 Q CA 1.502 57.134 55.803 -0.285 0.000 0.857 18 Q CB -1.119 27.283 28.738 -0.561 0.000 0.929 18 Q HN 0.802 nan 8.270 nan 0.000 0.453 19 T N -0.940 113.571 114.554 -0.073 0.000 2.951 19 T HA -0.074 4.278 4.350 0.002 0.000 0.268 19 T C 1.853 176.551 174.700 -0.003 0.000 1.073 19 T CA 0.694 62.798 62.100 0.007 0.000 1.134 19 T CB -0.201 68.717 68.868 0.083 0.000 0.884 19 T HN 0.087 nan 8.240 nan 0.000 0.479 20 L N 1.662 122.866 121.223 -0.030 0.000 2.044 20 L HA 0.095 4.436 4.340 0.002 0.000 0.205 20 L C 2.580 179.353 176.870 -0.162 0.000 1.075 20 L CA 1.830 56.513 54.840 -0.262 0.000 0.747 20 L CB -1.224 40.664 42.059 -0.284 0.000 0.903 20 L HN 0.191 nan 8.230 nan 0.000 0.435 21 T N 0.029 114.518 114.554 -0.108 0.000 2.746 21 T HA -0.178 4.173 4.350 0.002 0.000 0.267 21 T C 1.792 176.449 174.700 -0.073 0.000 1.039 21 T CA 1.731 63.781 62.100 -0.083 0.000 1.142 21 T CB -0.410 68.415 68.868 -0.071 0.000 0.866 21 T HN 0.280 nan 8.240 nan 0.000 0.444 22 L N 1.241 122.421 121.223 -0.072 0.000 2.083 22 L HA 0.060 4.401 4.340 0.002 0.000 0.209 22 L C 2.128 178.967 176.870 -0.051 0.000 1.083 22 L CA 1.381 56.189 54.840 -0.054 0.000 0.752 22 L CB -0.900 41.128 42.059 -0.051 0.000 0.899 22 L HN 0.181 nan 8.230 nan 0.000 0.433 23 L N -0.348 120.835 121.223 -0.067 0.000 2.012 23 L HA -0.178 4.163 4.340 0.002 0.000 0.210 23 L C 2.377 179.208 176.870 -0.065 0.000 1.073 23 L CA 1.837 56.636 54.840 -0.068 0.000 0.748 23 L CB -0.931 41.062 42.059 -0.110 0.000 0.891 23 L HN 0.309 nan 8.230 nan 0.000 0.431 24 E N 0.114 120.267 120.200 -0.078 0.000 2.106 24 E HA -0.189 4.163 4.350 0.002 0.000 0.192 24 E C 2.181 178.756 176.600 -0.043 0.000 0.984 24 E CA 1.115 57.478 56.400 -0.061 0.000 0.806 24 E CB -0.266 29.395 29.700 -0.066 0.000 0.750 24 E HN 0.588 nan 8.360 nan 0.000 0.458 25 K N 0.395 120.771 120.400 -0.040 0.000 2.211 25 K HA 0.018 4.340 4.320 0.002 0.000 0.203 25 K C 2.262 178.848 176.600 -0.024 0.000 1.050 25 K CA 0.488 56.757 56.287 -0.029 0.000 0.945 25 K CB -0.030 32.454 32.500 -0.027 0.000 0.732 25 K HN 0.088 nan 8.250 nan 0.000 0.451 26 L N 0.582 121.790 121.223 -0.026 0.000 2.156 26 L HA -0.135 4.207 4.340 0.002 0.000 0.208 26 L C 1.618 178.477 176.870 -0.018 0.000 1.095 26 L CA 1.168 55.996 54.840 -0.019 0.000 0.770 26 L CB -0.364 41.684 42.059 -0.018 0.000 0.914 26 L HN 0.238 nan 8.230 nan 0.000 0.439 27 N N -0.288 118.398 118.700 -0.023 0.000 2.270 27 N HA -0.164 4.578 4.740 0.002 0.000 0.181 27 N C 1.599 177.098 175.510 -0.018 0.000 1.016 27 N CA 0.737 53.775 53.050 -0.020 0.000 0.870 27 N CB 0.078 38.549 38.487 -0.025 0.000 0.979 27 N HN 0.337 nan 8.380 nan 0.000 0.431 28 E N 0.567 120.756 120.200 -0.019 0.000 2.204 28 E HA -0.093 4.258 4.350 0.002 0.000 0.194 28 E C 1.206 177.799 176.600 -0.012 0.000 0.989 28 E CA 0.647 57.038 56.400 -0.015 0.000 0.824 28 E CB 0.050 29.740 29.700 -0.016 0.000 0.756 28 E HN 0.412 nan 8.360 nan 0.000 0.477 29 L N 0.072 121.288 121.223 -0.012 0.000 2.591 29 L HA 0.058 4.399 4.340 0.002 0.000 0.228 29 L C 0.903 177.769 176.870 -0.008 0.000 1.133 29 L CA 0.519 55.354 54.840 -0.009 0.000 0.880 29 L CB -0.662 41.392 42.059 -0.009 0.000 1.033 29 L HN 0.205 nan 8.230 nan 0.000 0.450 30 D N -0.021 120.373 120.400 -0.009 0.000 2.811 30 D HA -0.187 4.454 4.640 0.002 0.000 0.231 30 D C 0.599 176.896 176.300 -0.006 0.000 1.157 30 D CA 0.629 54.624 54.000 -0.008 0.000 0.716 30 D CB -1.620 nan 40.800 nan 0.000 1.077 30 D HN 0.497 nan 8.370 nan 0.000 0.428 31 A N -0.194 122.621 122.820 -0.007 0.000 3.015 31 A HA 0.565 4.886 4.320 0.002 0.000 0.293 31 A C 1.208 178.789 177.584 -0.005 0.000 1.572 31 A CA 0.687 52.720 52.037 -0.006 0.000 1.274 31 A CB -0.126 18.870 19.000 -0.006 0.000 1.156 31 A HN 0.428 nan 8.150 nan 0.000 0.562 32 D N 0.394 120.791 120.400 -0.004 0.000 2.116 32 D HA -0.224 4.417 4.640 0.002 0.000 0.193 32 D C 1.806 178.106 176.300 -0.001 0.000 0.998 32 D CA 1.789 55.788 54.000 -0.003 0.000 0.836 32 D CB 0.164 40.962 40.800 -0.002 0.000 0.951 32 D HN 0.701 nan 8.370 nan 0.000 0.449 33 E N -0.008 120.192 120.200 0.000 0.000 2.150 33 E HA -0.210 4.141 4.350 0.002 0.000 0.193 33 E C 1.712 178.313 176.600 0.003 0.000 0.985 33 E CA 0.961 57.362 56.400 0.002 0.000 0.814 33 E CB 0.189 29.890 29.700 0.002 0.000 0.752 33 E HN 0.242 nan 8.360 nan 0.000 0.466 34 Q N -0.214 119.586 119.800 0.001 0.000 2.163 34 Q HA 0.094 4.436 4.340 0.002 0.000 0.198 34 Q C 1.881 177.882 176.000 0.001 0.000 0.954 34 Q CA 1.295 57.098 55.803 0.001 0.000 0.851 34 Q CB -0.257 28.480 28.738 -0.002 0.000 0.928 34 Q HN 0.283 nan 8.270 nan 0.000 0.459 35 A N 0.848 123.667 122.820 -0.002 0.000 1.972 35 A HA -0.192 4.129 4.320 0.002 0.000 0.219 35 A C 1.378 178.964 177.584 0.003 0.000 1.169 35 A CA 1.717 53.751 52.037 -0.004 0.000 0.635 35 A CB -0.407 18.588 19.000 -0.009 0.000 0.810 35 A HN 0.221 nan 8.150 nan 0.000 0.446 36 D N 0.076 120.480 120.400 0.007 0.000 2.117 36 D HA -0.078 4.563 4.640 0.002 0.000 0.198 36 D C 1.827 178.141 176.300 0.023 0.000 0.982 36 D CA 1.110 55.119 54.000 0.014 0.000 0.828 36 D CB -0.286 40.521 40.800 0.012 0.000 0.967 36 D HN 0.532 nan 8.370 nan 0.000 0.464 37 I N 0.068 120.650 120.570 0.021 0.000 2.286 37 I HA -0.220 3.952 4.170 0.002 0.000 0.245 37 I C 2.587 178.727 176.117 0.038 0.000 1.104 37 I CA 0.481 61.798 61.300 0.027 0.000 1.397 37 I CB -0.214 37.796 38.000 0.017 0.000 1.072 37 I HN 0.094 nan 8.210 nan 0.000 0.417 38 C N 1.078 120.395 119.300 0.029 0.000 2.422 38 C HA -0.178 4.284 4.460 0.002 0.000 0.279 38 C C 2.810 177.838 174.990 0.063 0.000 1.305 38 C CA 1.506 60.546 59.018 0.037 0.000 1.757 38 C CB -0.896 26.852 27.740 0.013 0.000 1.962 38 C HN 0.527 nan 8.230 nan 0.000 0.499 39 E N 0.057 120.288 120.200 0.052 0.000 2.047 39 E HA -0.177 4.174 4.350 0.002 0.000 0.191 39 E C 2.282 178.945 176.600 0.105 0.000 0.987 39 E CA 1.585 58.027 56.400 0.071 0.000 0.799 39 E CB -0.296 29.425 29.700 0.037 0.000 0.752 39 E HN 0.612 nan 8.360 nan 0.000 0.449 40 S N -0.450 115.306 115.700 0.093 0.000 2.368 40 S HA -0.159 4.313 4.470 0.002 0.000 0.225 40 S C 1.908 176.633 174.600 0.208 0.000 1.030 40 S CA 1.175 59.454 58.200 0.132 0.000 0.999 40 S CB -0.392 62.885 63.200 0.128 0.000 0.844 40 S HN 0.361 nan 8.310 nan 0.000 0.459 41 L N 2.435 123.748 121.223 0.152 0.000 1.976 41 L HA -0.111 4.230 4.340 0.002 0.000 0.209 41 L C 2.384 179.329 176.870 0.124 0.000 1.071 41 L CA 2.740 57.662 54.840 0.137 0.000 0.746 41 L CB -1.384 40.721 42.059 0.077 0.000 0.890 41 L HN 0.576 nan 8.230 nan 0.000 0.432 42 H N -0.592 118.497 119.070 0.031 0.000 2.357 42 H HA -0.219 4.338 4.556 0.001 0.000 0.296 42 H C 1.658 176.984 175.328 -0.003 0.000 1.108 42 H CA 2.220 58.270 56.048 0.003 0.000 1.273 42 H CB -0.071 29.680 29.762 -0.018 0.000 1.367 42 H HN 0.466 nan 8.280 nan 0.000 0.498 43 D N -0.117 120.219 120.400 -0.106 0.000 2.123 43 D HA -0.135 4.506 4.640 0.002 0.000 0.196 43 D C 2.106 178.226 176.300 -0.301 0.000 0.992 43 D CA 1.453 55.318 54.000 -0.225 0.000 0.833 43 D CB -0.629 40.044 40.800 -0.213 0.000 0.954 43 D HN 0.645 nan 8.370 nan 0.000 0.455 44 H N -0.115 118.912 119.070 -0.072 0.000 2.470 44 H HA 0.213 4.769 4.556 0.001 0.000 0.289 44 H C 1.966 177.262 175.328 -0.054 0.000 1.033 44 H CA 1.010 57.030 56.048 -0.047 0.000 1.331 44 H CB 0.108 29.857 29.762 -0.021 0.000 1.414 44 H HN 0.108 nan 8.280 nan 0.000 0.545 45 A N 0.661 123.475 122.820 -0.010 0.000 1.930 45 A HA -0.201 4.120 4.320 0.002 0.000 0.217 45 A C 1.982 179.534 177.584 -0.053 0.000 1.175 45 A CA 1.847 53.864 52.037 -0.032 0.000 0.627 45 A CB -0.288 18.667 19.000 -0.074 0.000 0.815 45 A HN 0.431 nan 8.150 nan 0.000 0.443 46 D N -0.276 120.010 120.400 -0.191 0.000 2.117 46 D HA -0.138 4.504 4.640 0.002 0.000 0.198 46 D C 1.823 178.124 176.300 0.002 0.000 0.982 46 D CA 1.637 55.560 54.000 -0.129 0.000 0.828 46 D CB -0.255 40.366 40.800 -0.298 0.000 0.967 46 D HN 0.588 nan 8.370 nan 0.000 0.464 47 E N -0.534 119.639 120.200 -0.044 0.000 2.077 47 E HA -0.149 4.203 4.350 0.002 0.000 0.193 47 E C 2.053 178.667 176.600 0.025 0.000 0.989 47 E CA 0.666 57.057 56.400 -0.016 0.000 0.800 47 E CB -0.155 29.522 29.700 -0.038 0.000 0.746 47 E HN 0.234 nan 8.360 nan 0.000 0.452 48 L N 0.290 121.547 121.223 0.056 0.000 2.083 48 L HA -0.185 4.157 4.340 0.002 0.000 0.209 48 L C 2.203 179.131 176.870 0.096 0.000 1.083 48 L CA 1.637 56.520 54.840 0.072 0.000 0.752 48 L CB -0.553 41.560 42.059 0.091 0.000 0.899 48 L HN 0.146 nan 8.230 nan 0.000 0.433 49 Y N 0.141 120.444 120.300 0.004 0.000 2.200 49 Y HA -0.191 4.360 4.550 0.002 0.000 0.290 49 Y C 2.504 178.407 175.900 0.006 0.000 1.137 49 Y CA 1.499 59.611 58.100 0.019 0.000 1.163 49 Y CB -0.170 38.297 38.460 0.013 0.000 0.988 49 Y HN 0.111 nan 8.280 nan 0.000 0.518 50 R N -0.204 120.229 120.500 -0.110 0.000 2.083 50 R HA -0.167 4.175 4.340 0.002 0.000 0.237 50 R C 2.649 178.823 176.300 -0.210 0.000 1.137 50 R CA 1.323 57.304 56.100 -0.199 0.000 0.951 50 R CB -1.479 28.784 30.300 -0.062 0.000 0.851 50 R HN 0.373 nan 8.270 nan 0.000 0.434 51 S N 0.309 115.926 115.700 -0.138 0.000 2.353 51 S HA -0.148 4.324 4.470 0.002 0.000 0.222 51 S C 2.163 176.634 174.600 -0.215 0.000 1.035 51 S CA 1.508 59.623 58.200 -0.143 0.000 1.025 51 S CB -0.267 62.882 63.200 -0.085 0.000 0.902 51 S HN 0.463 nan 8.310 nan 0.000 0.440 52 C N 0.973 120.163 119.300 -0.182 0.000 2.432 52 C HA 0.111 4.572 4.460 0.002 0.000 0.280 52 C C 2.434 177.307 174.990 -0.195 0.000 1.353 52 C CA 0.519 59.428 59.018 -0.182 0.000 1.766 52 C CB -1.445 26.359 27.740 0.107 0.000 1.924 52 C HN 0.642 nan 8.230 nan 0.000 0.509 53 L N 1.847 122.884 121.223 -0.310 0.000 2.056 53 L HA 0.036 4.377 4.340 0.002 0.000 0.207 53 L C 2.597 179.350 176.870 -0.196 0.000 1.078 53 L CA 2.240 56.897 54.840 -0.305 0.000 0.749 53 L CB -0.882 40.837 42.059 -0.567 0.000 0.901 53 L HN 0.234 nan 8.230 nan 0.000 0.433 54 A N -0.485 122.206 122.820 -0.215 0.000 1.908 54 A HA -0.254 4.068 4.320 0.002 0.000 0.218 54 A C 2.567 180.040 177.584 -0.184 0.000 1.181 54 A CA 1.970 53.907 52.037 -0.166 0.000 0.627 54 A CB -0.609 18.298 19.000 -0.155 0.000 0.818 54 A HN 0.497 nan 8.150 nan 0.000 0.445 55 R N -2.515 117.797 120.500 -0.314 0.000 2.127 55 R HA 0.033 4.374 4.340 0.002 0.000 0.217 55 R C 1.070 177.156 176.300 -0.356 0.000 1.074 55 R CA 1.238 57.069 56.100 -0.448 0.000 0.991 55 R CB -0.055 29.755 30.300 -0.817 0.000 0.895 55 R HN 0.491 nan 8.270 nan 0.000 0.450 56 F N -1.032 118.893 119.950 -0.042 0.000 2.680 56 F HA 0.376 4.905 4.527 0.002 0.000 0.290 56 F C 1.395 177.182 175.800 -0.022 0.000 1.114 56 F CA -0.029 57.956 58.000 -0.026 0.000 1.333 56 F CB -0.569 38.421 39.000 -0.017 0.000 1.091 56 F HN -0.045 nan 8.300 nan 0.000 0.606 57 G N 0.000 108.883 108.800 0.138 0.000 5.446 57 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 57 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 57 G CA 0.000 45.145 45.100 0.075 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925