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 2ijk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKQEKTALNM ARFIRSQTLT LLEKLNELDA DEQADICESL HDHADELYRS DATA SEQUENCE CLARFGD 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 0.000 174.668 174.700 -0.054 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 2 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 3 K N 0.284 120.656 120.400 -0.046 0.000 2.147 3 K HA -0.163 4.161 4.320 0.007 0.000 0.205 3 K C 1.639 178.191 176.600 -0.081 0.000 1.049 3 K CA 1.590 57.846 56.287 -0.052 0.000 0.936 3 K CB -0.346 32.132 32.500 -0.037 0.000 0.722 3 K HN 0.512 nan 8.250 nan 0.000 0.446 4 Q N 1.417 121.159 119.800 -0.095 0.000 2.079 4 Q HA -0.085 4.260 4.340 0.007 0.000 0.200 4 Q C 1.826 177.687 176.000 -0.231 0.000 0.974 4 Q CA 1.796 57.523 55.803 -0.128 0.000 0.840 4 Q CB -0.031 28.644 28.738 -0.105 0.000 0.898 4 Q HN 0.504 nan 8.270 nan 0.000 0.430 5 E N 0.333 120.350 120.200 -0.305 0.000 2.077 5 E HA -0.228 4.127 4.350 0.007 0.000 0.193 5 E C 1.789 178.119 176.600 -0.449 0.000 0.989 5 E CA 1.199 57.222 56.400 -0.628 0.000 0.800 5 E CB -0.038 29.358 29.700 -0.508 0.000 0.746 5 E HN 0.067 nan 8.360 nan 0.000 0.452 6 K N 0.587 120.872 120.400 -0.193 0.000 2.097 6 K HA -0.082 4.242 4.320 0.007 0.000 0.205 6 K C 2.010 178.570 176.600 -0.066 0.000 1.050 6 K CA 1.498 57.739 56.287 -0.078 0.000 0.938 6 K CB -0.337 32.144 32.500 -0.031 0.000 0.718 6 K HN -0.047 nan 8.250 nan 0.000 0.442 7 T N 0.355 114.852 114.554 -0.095 0.000 2.684 7 T HA -0.151 4.204 4.350 0.007 0.000 0.267 7 T C 1.762 176.429 174.700 -0.055 0.000 1.036 7 T CA 1.513 63.572 62.100 -0.069 0.000 1.148 7 T CB -0.503 68.321 68.868 -0.074 0.000 0.863 7 T HN 0.412 nan 8.240 nan 0.000 0.436 8 A N 1.264 124.012 122.820 -0.121 0.000 1.877 8 A HA -0.043 4.282 4.320 0.007 0.000 0.216 8 A C 2.243 179.864 177.584 0.061 0.000 1.186 8 A CA 1.442 53.439 52.037 -0.067 0.000 0.620 8 A CB -0.924 17.954 19.000 -0.203 0.000 0.822 8 A HN 0.406 nan 8.150 nan 0.000 0.443 9 L N 0.562 121.824 121.223 0.065 0.000 2.012 9 L HA -0.206 4.139 4.340 0.007 0.000 0.210 9 L C 1.863 178.868 176.870 0.225 0.000 1.073 9 L CA 2.376 57.350 54.840 0.224 0.000 0.748 9 L CB -0.875 41.317 42.059 0.221 0.000 0.891 9 L HN 0.359 nan 8.230 nan 0.000 0.431 10 N N -0.802 117.975 118.700 0.129 0.000 2.166 10 N HA -0.216 4.529 4.740 0.007 0.000 0.186 10 N C 1.887 177.476 175.510 0.132 0.000 1.019 10 N CA 1.790 54.906 53.050 0.109 0.000 0.856 10 N CB -0.361 38.146 38.487 0.034 0.000 0.993 10 N HN 0.466 nan 8.380 nan 0.000 0.426 11 M N 0.648 120.320 119.600 0.120 0.000 2.117 11 M HA -0.096 4.388 4.480 0.007 0.000 0.262 11 M C 1.938 178.370 176.300 0.219 0.000 1.065 11 M CA 1.458 56.859 55.300 0.167 0.000 1.114 11 M CB -0.029 32.640 32.600 0.116 0.000 1.361 11 M HN 0.160 nan 8.290 nan 0.000 0.408 12 A N 0.292 123.241 122.820 0.215 0.000 1.908 12 A HA -0.249 4.075 4.320 0.007 0.000 0.218 12 A C 2.117 179.824 177.584 0.204 0.000 1.181 12 A CA 2.154 54.337 52.037 0.243 0.000 0.627 12 A CB -0.800 18.394 19.000 0.323 0.000 0.818 12 A HN 0.603 nan 8.150 nan 0.000 0.445 13 R N -1.893 118.713 120.500 0.177 0.000 2.081 13 R HA -0.137 4.207 4.340 0.007 0.000 0.235 13 R C 1.926 178.211 176.300 -0.026 0.000 1.131 13 R CA 1.771 57.764 56.100 -0.178 0.000 0.960 13 R CB -0.462 29.744 30.300 -0.158 0.000 0.856 13 R HN 0.488 nan 8.270 nan 0.000 0.436 14 F N 0.996 120.915 119.950 -0.052 0.000 2.134 14 F HA -0.117 4.414 4.527 0.006 0.000 0.299 14 F C 1.764 177.557 175.800 -0.012 0.000 1.097 14 F CA 1.390 59.372 58.000 -0.030 0.000 1.264 14 F CB -0.242 38.755 39.000 -0.005 0.000 1.001 14 F HN -0.012 nan 8.300 nan 0.000 0.479 15 I N -0.097 120.464 120.570 -0.016 0.000 2.226 15 I HA -0.302 3.873 4.170 0.007 0.000 0.245 15 I C 2.697 178.754 176.117 -0.101 0.000 1.100 15 I CA 1.445 62.677 61.300 -0.114 0.000 1.374 15 I CB -0.535 37.476 38.000 0.018 0.000 1.057 15 I HN 0.078 nan 8.210 nan 0.000 0.413 16 R N 1.011 121.477 120.500 -0.057 0.000 2.083 16 R HA -0.208 4.136 4.340 0.007 0.000 0.237 16 R C 2.586 178.891 176.300 0.009 0.000 1.137 16 R CA 2.178 58.258 56.100 -0.033 0.000 0.951 16 R CB -0.212 30.018 30.300 -0.117 0.000 0.851 16 R HN 0.476 nan 8.270 nan 0.000 0.434 17 S N -0.122 115.522 115.700 -0.093 0.000 2.383 17 S HA -0.125 4.350 4.470 0.007 0.000 0.227 17 S C 1.868 176.377 174.600 -0.151 0.000 1.026 17 S CA 0.677 58.822 58.200 -0.093 0.000 0.981 17 S CB -0.109 63.053 63.200 -0.063 0.000 0.818 17 S HN 0.333 nan 8.310 nan 0.000 0.472 18 Q N 1.395 121.017 119.800 -0.295 0.000 2.137 18 Q HA -0.022 4.322 4.340 0.007 0.000 0.198 18 Q C 2.661 178.557 176.000 -0.172 0.000 0.960 18 Q CA 1.948 57.555 55.803 -0.327 0.000 0.847 18 Q CB -1.295 27.072 28.738 -0.619 0.000 0.915 18 Q HN 0.922 nan 8.270 nan 0.000 0.448 19 T N -0.604 113.892 114.554 -0.096 0.000 2.867 19 T HA -0.114 4.240 4.350 0.007 0.000 0.268 19 T C 1.887 176.558 174.700 -0.048 0.000 1.057 19 T CA 0.879 62.974 62.100 -0.008 0.000 1.136 19 T CB -0.293 68.632 68.868 0.094 0.000 0.874 19 T HN 0.075 nan 8.240 nan 0.000 0.466 20 L N 1.823 122.984 121.223 -0.105 0.000 2.005 20 L HA 0.016 4.360 4.340 0.007 0.000 0.207 20 L C 2.657 179.413 176.870 -0.191 0.000 1.072 20 L CA 2.044 56.688 54.840 -0.328 0.000 0.744 20 L CB -1.414 40.452 42.059 -0.321 0.000 0.895 20 L HN 0.246 nan 8.230 nan 0.000 0.433 21 T N 0.029 114.503 114.554 -0.132 0.000 2.684 21 T HA -0.219 4.135 4.350 0.007 0.000 0.267 21 T C 1.803 176.453 174.700 -0.084 0.000 1.036 21 T CA 1.874 63.915 62.100 -0.097 0.000 1.148 21 T CB -0.494 68.324 68.868 -0.082 0.000 0.863 21 T HN 0.301 nan 8.240 nan 0.000 0.436 22 L N 1.216 122.389 121.223 -0.083 0.000 2.046 22 L HA 0.033 4.378 4.340 0.007 0.000 0.208 22 L C 2.167 179.004 176.870 -0.056 0.000 1.077 22 L CA 1.419 56.222 54.840 -0.060 0.000 0.747 22 L CB -1.020 41.006 42.059 -0.054 0.000 0.896 22 L HN 0.195 nan 8.230 nan 0.000 0.432 23 L N -0.161 121.018 121.223 -0.073 0.000 2.013 23 L HA -0.224 4.120 4.340 0.007 0.000 0.212 23 L C 2.433 179.264 176.870 -0.065 0.000 1.073 23 L CA 1.961 56.759 54.840 -0.070 0.000 0.753 23 L CB -0.971 41.021 42.059 -0.112 0.000 0.890 23 L HN 0.360 nan 8.230 nan 0.000 0.432 24 E N 0.097 120.250 120.200 -0.079 0.000 2.106 24 E HA -0.210 4.145 4.350 0.007 0.000 0.192 24 E C 2.160 178.734 176.600 -0.043 0.000 0.984 24 E CA 1.314 57.677 56.400 -0.062 0.000 0.806 24 E CB -0.275 29.385 29.700 -0.067 0.000 0.750 24 E HN 0.620 nan 8.360 nan 0.000 0.458 25 K N 0.573 120.948 120.400 -0.042 0.000 2.097 25 K HA -0.037 4.287 4.320 0.007 0.000 0.205 25 K C 2.390 178.976 176.600 -0.024 0.000 1.050 25 K CA 0.734 57.003 56.287 -0.030 0.000 0.938 25 K CB -0.170 32.313 32.500 -0.029 0.000 0.718 25 K HN 0.076 nan 8.250 nan 0.000 0.442 26 L N 1.247 122.455 121.223 -0.026 0.000 2.093 26 L HA -0.179 4.165 4.340 0.007 0.000 0.208 26 L C 1.960 178.820 176.870 -0.018 0.000 1.085 26 L CA 0.829 55.657 54.840 -0.019 0.000 0.755 26 L CB -0.492 41.556 42.059 -0.017 0.000 0.904 26 L HN 0.191 nan 8.230 nan 0.000 0.435 27 N N 0.273 118.959 118.700 -0.023 0.000 2.120 27 N HA -0.193 4.551 4.740 0.007 0.000 0.188 27 N C 1.709 177.209 175.510 -0.017 0.000 1.024 27 N CA 1.266 54.304 53.050 -0.020 0.000 0.852 27 N CB -0.135 38.337 38.487 -0.026 0.000 1.003 27 N HN 0.436 nan 8.380 nan 0.000 0.424 28 E N 0.210 120.399 120.200 -0.019 0.000 2.204 28 E HA -0.036 4.318 4.350 0.007 0.000 0.194 28 E C 1.372 177.965 176.600 -0.012 0.000 0.989 28 E CA 0.423 56.814 56.400 -0.015 0.000 0.824 28 E CB -0.005 29.685 29.700 -0.016 0.000 0.756 28 E HN 0.339 nan 8.360 nan 0.000 0.477 29 L N 1.017 122.233 121.223 -0.012 0.000 2.591 29 L HA -0.025 4.319 4.340 0.007 0.000 0.228 29 L C -0.284 176.581 176.870 -0.008 0.000 1.133 29 L CA -0.064 54.771 54.840 -0.009 0.000 0.880 29 L CB -0.106 41.948 42.059 -0.009 0.000 1.033 29 L HN 0.043 nan 8.230 nan 0.000 0.450 30 D N -0.065 120.330 120.400 -0.008 0.000 2.737 30 D HA -0.220 4.424 4.640 0.007 0.000 0.233 30 D C 0.557 176.853 176.300 -0.006 0.000 1.155 30 D CA 0.971 54.966 54.000 -0.007 0.000 0.667 30 D CB -1.029 39.768 40.800 -0.006 0.000 1.060 30 D HN 0.372 nan 8.370 nan 0.000 0.427 31 A N 0.539 123.355 122.820 -0.007 0.000 3.078 31 A HA 0.247 4.571 4.320 0.007 0.000 0.279 31 A C 1.193 178.775 177.584 -0.004 0.000 1.594 31 A CA -0.483 51.551 52.037 -0.005 0.000 1.301 31 A CB 0.330 19.326 19.000 -0.005 0.000 1.162 31 A HN -0.087 nan 8.150 nan 0.000 0.585 32 D N 0.761 121.159 120.400 -0.003 0.000 2.117 32 D HA -0.186 4.458 4.640 0.007 0.000 0.197 32 D C 1.749 178.049 176.300 0.001 0.000 0.987 32 D CA 1.765 55.764 54.000 -0.002 0.000 0.829 32 D CB 0.004 40.803 40.800 -0.001 0.000 0.961 32 D HN 0.786 nan 8.370 nan 0.000 0.460 33 E N 0.534 120.735 120.200 0.002 0.000 2.085 33 E HA -0.247 4.107 4.350 0.007 0.000 0.194 33 E C 1.875 178.478 176.600 0.005 0.000 0.994 33 E CA 1.487 57.889 56.400 0.004 0.000 0.801 33 E CB 0.039 29.741 29.700 0.003 0.000 0.743 33 E HN 0.084 nan 8.360 nan 0.000 0.453 34 Q N 0.018 119.819 119.800 0.003 0.000 2.083 34 Q HA 0.100 4.445 4.340 0.007 0.000 0.198 34 Q C 2.118 178.120 176.000 0.003 0.000 0.969 34 Q CA 1.656 57.461 55.803 0.003 0.000 0.838 34 Q CB -0.537 28.201 28.738 -0.000 0.000 0.900 34 Q HN 0.416 nan 8.270 nan 0.000 0.436 35 A N 1.107 123.926 122.820 -0.000 0.000 1.908 35 A HA -0.257 4.068 4.320 0.007 0.000 0.218 35 A C 1.624 179.211 177.584 0.006 0.000 1.181 35 A CA 1.952 53.987 52.037 -0.002 0.000 0.627 35 A CB -0.700 18.295 19.000 -0.008 0.000 0.818 35 A HN 0.273 nan 8.150 nan 0.000 0.445 36 D N 0.020 120.426 120.400 0.009 0.000 2.097 36 D HA -0.131 4.513 4.640 0.007 0.000 0.195 36 D C 1.847 178.163 176.300 0.026 0.000 0.989 36 D CA 1.362 55.371 54.000 0.016 0.000 0.827 36 D CB -0.394 40.414 40.800 0.014 0.000 0.966 36 D HN 0.543 nan 8.370 nan 0.000 0.456 37 I N 0.220 120.804 120.570 0.024 0.000 2.226 37 I HA -0.270 3.904 4.170 0.007 0.000 0.245 37 I C 2.706 178.848 176.117 0.043 0.000 1.100 37 I CA 0.642 61.961 61.300 0.032 0.000 1.374 37 I CB -0.230 37.783 38.000 0.022 0.000 1.057 37 I HN 0.118 nan 8.210 nan 0.000 0.413 38 C N 0.896 120.215 119.300 0.032 0.000 2.440 38 C HA -0.163 4.301 4.460 0.007 0.000 0.278 38 C C 2.834 177.862 174.990 0.064 0.000 1.295 38 C CA 1.384 60.425 59.018 0.037 0.000 1.738 38 C CB -0.917 26.831 27.740 0.012 0.000 1.987 38 C HN 0.545 nan 8.230 nan 0.000 0.492 39 E N -0.198 120.033 120.200 0.051 0.000 2.072 39 E HA -0.181 4.173 4.350 0.007 0.000 0.191 39 E C 2.262 178.920 176.600 0.096 0.000 0.985 39 E CA 1.396 57.838 56.400 0.070 0.000 0.801 39 E CB -0.245 29.477 29.700 0.037 0.000 0.750 39 E HN 0.625 nan 8.360 nan 0.000 0.452 40 S N -0.186 115.564 115.700 0.085 0.000 2.383 40 S HA -0.133 4.341 4.470 0.007 0.000 0.227 40 S C 1.912 176.624 174.600 0.187 0.000 1.026 40 S CA 0.950 59.217 58.200 0.112 0.000 0.981 40 S CB -0.282 63.000 63.200 0.136 0.000 0.818 40 S HN 0.363 nan 8.310 nan 0.000 0.472 41 L N 1.433 122.748 121.223 0.154 0.000 2.046 41 L HA -0.037 4.308 4.340 0.007 0.000 0.208 41 L C 2.158 179.101 176.870 0.122 0.000 1.077 41 L CA 2.665 57.593 54.840 0.147 0.000 0.747 41 L CB -1.106 41.006 42.059 0.088 0.000 0.896 41 L HN 0.562 nan 8.230 nan 0.000 0.432 42 H N -0.666 118.419 119.070 0.025 0.000 2.353 42 H HA -0.142 4.418 4.556 0.007 0.000 0.300 42 H C 1.796 177.112 175.328 -0.020 0.000 1.090 42 H CA 2.006 58.051 56.048 -0.004 0.000 1.327 42 H CB -0.149 29.599 29.762 -0.023 0.000 1.383 42 H HN 0.406 nan 8.280 nan 0.000 0.508 43 D N 0.052 120.367 120.400 -0.142 0.000 2.106 43 D HA -0.199 4.446 4.640 0.007 0.000 0.191 43 D C 2.044 178.142 176.300 -0.336 0.000 0.997 43 D CA 1.625 55.458 54.000 -0.278 0.000 0.834 43 D CB -0.487 40.126 40.800 -0.312 0.000 0.956 43 D HN 0.624 nan 8.370 nan 0.000 0.448 44 H N 0.103 119.129 119.070 -0.072 0.000 2.428 44 H HA 0.125 4.685 4.556 0.007 0.000 0.296 44 H C 2.066 177.362 175.328 -0.053 0.000 1.062 44 H CA 1.048 57.068 56.048 -0.047 0.000 1.350 44 H CB -0.065 29.685 29.762 -0.019 0.000 1.403 44 H HN 0.103 nan 8.280 nan 0.000 0.533 45 A N 1.054 123.877 122.820 0.004 0.000 1.898 45 A HA -0.192 4.132 4.320 0.007 0.000 0.216 45 A C 2.213 179.771 177.584 -0.043 0.000 1.181 45 A CA 1.807 53.836 52.037 -0.014 0.000 0.620 45 A CB -0.460 18.521 19.000 -0.031 0.000 0.819 45 A HN 0.371 nan 8.150 nan 0.000 0.442 46 D N -0.380 119.900 120.400 -0.199 0.000 2.104 46 D HA -0.181 4.463 4.640 0.007 0.000 0.194 46 D C 1.869 178.170 176.300 0.001 0.000 0.994 46 D CA 1.800 55.726 54.000 -0.123 0.000 0.830 46 D CB -0.170 40.469 40.800 -0.267 0.000 0.959 46 D HN 0.622 nan 8.370 nan 0.000 0.452 47 E N -0.577 119.598 120.200 -0.042 0.000 2.058 47 E HA -0.193 4.162 4.350 0.007 0.000 0.194 47 E C 2.100 178.712 176.600 0.020 0.000 0.997 47 E CA 0.841 57.234 56.400 -0.012 0.000 0.801 47 E CB -0.210 29.486 29.700 -0.007 0.000 0.746 47 E HN 0.263 nan 8.360 nan 0.000 0.450 48 L N 0.385 121.641 121.223 0.054 0.000 2.017 48 L HA -0.211 4.133 4.340 0.007 0.000 0.208 48 L C 2.300 179.221 176.870 0.086 0.000 1.073 48 L CA 1.711 56.592 54.840 0.068 0.000 0.745 48 L CB -0.664 41.450 42.059 0.091 0.000 0.894 48 L HN 0.158 nan 8.230 nan 0.000 0.432 49 Y N 0.555 120.859 120.300 0.008 0.000 2.128 49 Y HA -0.271 4.283 4.550 0.007 0.000 0.284 49 Y C 2.666 178.572 175.900 0.010 0.000 1.154 49 Y CA 2.053 60.167 58.100 0.023 0.000 1.149 49 Y CB -0.300 38.170 38.460 0.016 0.000 0.976 49 Y HN 0.160 nan 8.280 nan 0.000 0.505 50 R N -0.745 119.651 120.500 -0.172 0.000 2.096 50 R HA -0.149 4.195 4.340 0.007 0.000 0.235 50 R C 2.713 178.871 176.300 -0.237 0.000 1.127 50 R CA 1.314 57.254 56.100 -0.267 0.000 0.968 50 R CB -0.676 29.566 30.300 -0.097 0.000 0.861 50 R HN 0.324 nan 8.270 nan 0.000 0.440 51 S N 0.310 115.918 115.700 -0.154 0.000 2.356 51 S HA -0.175 4.299 4.470 0.007 0.000 0.223 51 S C 2.100 176.561 174.600 -0.232 0.000 1.032 51 S CA 1.353 59.460 58.200 -0.155 0.000 1.005 51 S CB -0.245 62.897 63.200 -0.096 0.000 0.867 51 S HN 0.476 nan 8.310 nan 0.000 0.449 52 C N 1.137 120.319 119.300 -0.196 0.000 2.440 52 C HA 0.104 4.569 4.460 0.007 0.000 0.278 52 C C 2.521 177.369 174.990 -0.236 0.000 1.295 52 C CA 0.448 59.344 59.018 -0.204 0.000 1.738 52 C CB -1.490 26.320 27.740 0.116 0.000 1.987 52 C HN 0.620 nan 8.230 nan 0.000 0.492 53 L N 0.943 121.975 121.223 -0.319 0.000 2.056 53 L HA -0.116 4.228 4.340 0.007 0.000 0.207 53 L C 2.748 179.500 176.870 -0.197 0.000 1.078 53 L CA 1.785 56.449 54.840 -0.294 0.000 0.749 53 L CB -0.631 41.099 42.059 -0.549 0.000 0.901 53 L HN 0.343 nan 8.230 nan 0.000 0.433 54 A N -0.148 122.538 122.820 -0.223 0.000 1.933 54 A HA -0.261 4.064 4.320 0.007 0.000 0.218 54 A C 2.370 179.840 177.584 -0.190 0.000 1.175 54 A CA 1.766 53.700 52.037 -0.172 0.000 0.628 54 A CB -0.495 18.410 19.000 -0.158 0.000 0.814 54 A HN 0.452 nan 8.150 nan 0.000 0.444 55 R N -2.177 118.127 120.500 -0.327 0.000 2.075 55 R HA 0.008 4.352 4.340 0.007 0.000 0.226 55 R C 1.032 177.150 176.300 -0.303 0.000 1.114 55 R CA 1.521 57.350 56.100 -0.450 0.000 0.972 55 R CB -0.117 29.674 30.300 -0.848 0.000 0.869 55 R HN 0.467 nan 8.270 nan 0.000 0.437 56 F N -0.634 119.294 119.950 -0.037 0.000 2.727 56 F HA 0.391 4.919 4.527 0.002 0.000 0.302 56 F C 1.181 176.970 175.800 -0.017 0.000 1.107 56 F CA -0.211 57.777 58.000 -0.021 0.000 1.277 56 F CB -0.272 38.722 39.000 -0.010 0.000 1.079 56 F HN -0.027 nan 8.300 nan 0.000 0.594 57 G N -0.036 108.836 108.800 0.120 0.000 2.569 57 G HA2 0.394 4.359 3.960 0.007 0.000 0.249 57 G HA3 0.394 4.359 3.960 0.007 0.000 0.249 57 G C -0.543 174.389 174.900 0.054 0.000 1.216 57 G CA -0.032 45.113 45.100 0.074 0.000 0.845 57 G HN 0.127 nan 8.290 nan 0.000 0.568 58 D N 0.000 120.429 120.400 0.049 0.000 6.856 58 D HA 0.000 4.644 4.640 0.007 0.000 0.175 58 D CA 0.000 54.022 54.000 0.036 0.000 0.868 58 D CB 0.000 40.814 40.800 0.023 0.000 0.688 58 D HN 0.000 nan 8.370 nan 0.000 0.683