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 3cfa_1_L DATA FIRST_RESID 5 DATA SEQUENCE LTETMPFRMT MEGTVNGHHF KCTGKGEGNP FEGTQDMKIE VIEGGPLPFA DATA SEQUENCE FDILSTSC 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 177.011 176.870 0.235 0.000 1.165 5 L CA 0.000 54.916 54.840 0.126 0.000 0.813 5 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 6 T N -3.697 110.941 114.554 0.139 0.000 2.950 6 T HA 0.378 4.814 4.350 0.143 0.000 0.288 6 T C 0.402 175.202 174.700 0.167 0.000 1.035 6 T CA -0.214 61.993 62.100 0.178 0.000 1.028 6 T CB 1.668 70.596 68.868 0.100 0.000 1.109 6 T HN 0.778 nan 8.240 nan 0.000 0.514 7 E N -0.105 120.215 120.200 0.201 0.000 2.516 7 E HA 0.044 4.480 4.350 0.143 0.000 0.199 7 E C -0.358 176.296 176.600 0.091 0.000 1.069 7 E CA 0.031 56.546 56.400 0.192 0.000 0.876 7 E CB -0.169 29.653 29.700 0.203 0.000 0.843 7 E HN 0.564 nan 8.360 nan 0.000 0.530 8 T N 1.667 116.259 114.554 0.062 0.000 3.176 8 T HA 0.264 4.700 4.350 0.143 0.000 0.337 8 T C -0.737 173.984 174.700 0.034 0.000 0.957 8 T CA -0.675 61.450 62.100 0.041 0.000 1.092 8 T CB 0.952 69.841 68.868 0.034 0.000 1.018 8 T HN 0.053 nan 8.240 nan 0.000 0.473 9 M N 4.923 124.547 119.600 0.039 0.000 2.238 9 M HA 0.426 4.992 4.480 0.143 0.000 0.350 9 M C -2.410 173.944 176.300 0.089 0.000 1.138 9 M CA -2.885 52.447 55.300 0.054 0.000 1.040 9 M CB 1.342 33.968 32.600 0.043 0.000 1.639 9 M HN 0.223 nan 8.290 nan 0.000 0.451 10 P HA 0.556 nan 4.420 nan 0.000 0.279 10 P C -1.413 175.937 177.300 0.085 0.000 1.252 10 P CA -0.236 62.842 63.100 -0.036 0.000 0.811 10 P CB 0.745 32.408 31.700 -0.061 0.000 1.035 11 F N -1.309 118.638 119.950 -0.005 0.000 2.613 11 F HA 0.772 5.382 4.527 0.137 0.000 0.310 11 F C -0.566 175.237 175.800 0.005 0.000 1.085 11 F CA -1.418 56.580 58.000 -0.002 0.000 0.945 11 F CB 1.691 40.688 39.000 -0.005 0.000 1.298 11 F HN 0.333 nan 8.300 nan 0.000 0.455 12 R N 3.155 123.783 120.500 0.214 0.000 2.750 12 R HA 0.832 5.257 4.340 0.143 0.000 0.281 12 R C -1.750 174.654 176.300 0.173 0.000 0.972 12 R CA -1.032 55.147 56.100 0.132 0.000 0.912 12 R CB 2.607 32.943 30.300 0.059 0.000 1.187 12 R HN 1.016 nan 8.270 nan 0.000 0.464 13 M N 2.356 122.045 119.600 0.148 0.000 2.457 13 M HA 0.390 4.956 4.480 0.143 0.000 0.300 13 M C -1.505 174.853 176.300 0.097 0.000 1.141 13 M CA -0.414 54.965 55.300 0.132 0.000 0.901 13 M CB 2.972 35.673 32.600 0.168 0.000 1.687 13 M HN 0.994 nan 8.290 nan 0.000 0.449 14 T N 2.274 116.874 114.554 0.078 0.000 2.841 14 T HA 0.684 5.120 4.350 0.143 0.000 0.283 14 T C -0.747 173.990 174.700 0.063 0.000 1.000 14 T CA -0.827 61.313 62.100 0.067 0.000 0.977 14 T CB 1.866 70.762 68.868 0.048 0.000 0.979 14 T HN 0.869 nan 8.240 nan 0.000 0.446 15 M N 3.188 122.830 119.600 0.070 0.000 2.393 15 M HA 0.533 5.099 4.480 0.143 0.000 0.299 15 M C -1.797 174.492 176.300 -0.018 0.000 1.103 15 M CA -0.408 54.929 55.300 0.062 0.000 0.910 15 M CB 2.055 34.747 32.600 0.152 0.000 1.659 15 M HN 0.945 nan 8.290 nan 0.000 0.445 16 E N 3.637 123.756 120.200 -0.135 0.000 2.311 16 E HA 0.731 5.167 4.350 0.143 0.000 0.281 16 E C -1.477 174.821 176.600 -0.503 0.000 0.905 16 E CA -0.914 55.298 56.400 -0.313 0.000 0.778 16 E CB 2.078 31.715 29.700 -0.106 0.000 1.240 16 E HN 0.871 nan 8.360 nan 0.000 0.410 17 G N 1.079 109.232 108.800 -1.079 0.000 2.600 17 G HA2 0.605 4.651 3.960 0.143 0.000 0.293 17 G HA3 0.605 4.651 3.960 0.143 0.000 0.293 17 G C -1.378 173.002 174.900 -0.867 0.000 1.408 17 G CA -0.592 43.962 45.100 -0.909 0.000 0.782 17 G HN 0.366 nan 8.290 nan 0.000 0.482 18 T N -0.060 114.362 114.554 -0.221 0.000 2.928 18 T HA 0.586 5.022 4.350 0.143 0.000 0.296 18 T C -1.018 173.758 174.700 0.127 0.000 1.000 18 T CA -0.369 61.766 62.100 0.058 0.000 0.989 18 T CB 1.793 70.723 68.868 0.103 0.000 1.005 18 T HN 0.560 nan 8.240 nan 0.000 0.442 19 V N 3.946 123.973 119.914 0.189 0.000 2.483 19 V HA 0.390 4.596 4.120 0.143 0.000 0.297 19 V C 0.075 176.179 176.094 0.018 0.000 1.027 19 V CA -0.998 61.264 62.300 -0.062 0.000 0.855 19 V CB 1.350 32.793 31.823 -0.633 0.000 0.995 19 V HN 0.997 nan 8.190 nan 0.000 0.424 20 N N 4.004 122.691 118.700 -0.022 0.000 2.721 20 N HA -0.217 4.609 4.740 0.143 0.000 0.249 20 N C 1.156 176.609 175.510 -0.095 0.000 1.072 20 N CA 1.888 54.930 53.050 -0.013 0.000 0.710 20 N CB -0.989 37.527 38.487 0.048 0.000 0.993 20 N HN 1.488 nan 8.380 nan 0.000 0.547 21 G N -2.048 106.714 108.800 -0.064 0.000 2.199 21 G HA2 -0.325 3.721 3.960 0.143 0.000 0.254 21 G HA3 -0.325 3.721 3.960 0.143 0.000 0.254 21 G C -0.257 174.590 174.900 -0.089 0.000 0.982 21 G CA 0.368 45.403 45.100 -0.108 0.000 0.632 21 G HN 0.655 nan 8.290 nan 0.000 0.529 22 H N 0.507 119.682 119.070 0.175 0.000 2.723 22 H HA 0.432 5.074 4.556 0.143 0.000 0.294 22 H C 0.283 175.823 175.328 0.353 0.000 1.079 22 H CA -0.205 56.001 56.048 0.263 0.000 1.411 22 H CB 0.710 30.671 29.762 0.331 0.000 1.439 22 H HN 0.477 nan 8.280 nan 0.000 0.474 23 H N 3.930 123.187 119.070 0.311 0.000 2.525 23 H HA 0.351 4.993 4.556 0.143 0.000 0.339 23 H C -0.704 174.821 175.328 0.329 0.000 1.109 23 H CA -0.437 55.741 56.048 0.216 0.000 1.352 23 H CB 0.360 30.165 29.762 0.073 0.000 1.461 23 H HN 0.525 nan 8.280 nan 0.000 0.533 24 F N 0.643 120.388 119.950 -0.342 0.000 2.686 24 F HA 0.614 5.226 4.527 0.142 0.000 0.311 24 F C -1.887 173.799 175.800 -0.190 0.000 1.128 24 F CA -1.198 56.736 58.000 -0.110 0.000 0.946 24 F CB 1.470 40.488 39.000 0.029 0.000 1.336 24 F HN 0.316 nan 8.300 nan 0.000 0.457 25 K N 1.677 122.153 120.400 0.127 0.000 2.464 25 K HA 0.722 5.128 4.320 0.143 0.000 0.253 25 K C -1.906 174.822 176.600 0.214 0.000 0.933 25 K CA -0.653 55.681 56.287 0.078 0.000 0.801 25 K CB 2.383 34.927 32.500 0.073 0.000 1.271 25 K HN 0.872 nan 8.250 nan 0.000 0.430 26 C N 1.040 120.461 119.300 0.203 0.000 2.707 26 C HA 0.663 5.209 4.460 0.143 0.000 0.313 26 C C 0.060 175.130 174.990 0.134 0.000 1.209 26 C CA -0.637 58.500 59.018 0.198 0.000 1.635 26 C CB 1.743 29.654 27.740 0.285 0.000 2.206 26 C HN 0.918 nan 8.230 nan 0.000 0.485 27 T N -0.406 114.213 114.554 0.108 0.000 2.924 27 T HA 0.893 5.329 4.350 0.143 0.000 0.291 27 T C -0.349 174.405 174.700 0.091 0.000 1.045 27 T CA -0.407 61.745 62.100 0.087 0.000 1.015 27 T CB 1.983 70.885 68.868 0.057 0.000 1.103 27 T HN 1.211 nan 8.240 nan 0.000 0.496 28 G N 0.329 109.185 108.800 0.092 0.000 2.659 28 G HA2 0.654 4.700 3.960 0.143 0.000 0.296 28 G HA3 0.654 4.700 3.960 0.143 0.000 0.296 28 G C -1.867 173.066 174.900 0.056 0.000 1.369 28 G CA -0.995 44.163 45.100 0.097 0.000 0.937 28 G HN 0.830 nan 8.290 nan 0.000 0.485 29 K N 0.146 120.537 120.400 -0.014 0.000 2.550 29 K HA 0.682 5.088 4.320 0.143 0.000 0.252 29 K C -0.417 175.996 176.600 -0.311 0.000 0.943 29 K CA -0.477 55.724 56.287 -0.143 0.000 0.806 29 K CB 2.203 34.640 32.500 -0.104 0.000 1.289 29 K HN 1.085 nan 8.250 nan 0.000 0.435 30 G N 1.771 110.124 108.800 -0.744 0.000 2.554 30 G HA2 0.499 4.545 3.960 0.143 0.000 0.306 30 G HA3 0.499 4.545 3.960 0.143 0.000 0.306 30 G C -1.838 172.411 174.900 -1.085 0.000 1.320 30 G CA -0.767 43.795 45.100 -0.896 0.000 0.800 30 G HN 0.633 nan 8.290 nan 0.000 0.481 31 E N -1.756 118.086 120.200 -0.598 0.000 2.412 31 E HA 0.729 5.165 4.350 0.143 0.000 0.279 31 E C -0.402 176.264 176.600 0.111 0.000 0.984 31 E CA -0.926 55.350 56.400 -0.207 0.000 0.788 31 E CB 1.991 31.617 29.700 -0.122 0.000 1.277 31 E HN 1.354 nan 8.360 nan 0.000 0.455 32 G N 0.492 109.403 108.800 0.185 0.000 2.645 32 G HA2 0.380 4.426 3.960 0.143 0.000 0.292 32 G HA3 0.380 4.426 3.960 0.143 0.000 0.292 32 G C -1.597 173.346 174.900 0.072 0.000 1.415 32 G CA -1.010 44.178 45.100 0.146 0.000 0.785 32 G HN 0.355 nan 8.290 nan 0.000 0.483 33 N N 1.224 119.950 118.700 0.044 0.000 2.527 33 N HA 0.384 5.210 4.740 0.143 0.000 0.236 33 N C -1.814 173.670 175.510 -0.043 0.000 0.999 33 N CA -1.858 51.205 53.050 0.021 0.000 0.935 33 N CB 2.116 40.633 38.487 0.051 0.000 1.132 33 N HN 0.056 nan 8.380 nan 0.000 0.511 34 P HA -0.080 nan 4.420 nan 0.000 0.215 34 P C 0.683 177.756 177.300 -0.377 0.000 1.153 34 P CA 1.268 64.146 63.100 -0.369 0.000 0.853 34 P CB 0.114 31.408 31.700 -0.676 0.000 0.788 35 F N -0.610 119.351 119.950 0.018 0.000 2.569 35 F HA 0.036 4.569 4.527 0.010 0.000 0.295 35 F C 2.105 177.913 175.800 0.012 0.000 1.115 35 F CA 0.517 58.525 58.000 0.013 0.000 1.450 35 F CB -0.416 38.592 39.000 0.012 0.000 1.107 35 F HN -0.127 nan 8.300 nan 0.000 0.563 36 E N 0.027 120.312 120.200 0.143 0.000 2.400 36 E HA 0.118 4.554 4.350 0.143 0.000 0.195 36 E C 1.805 178.435 176.600 0.051 0.000 1.012 36 E CA 0.810 57.265 56.400 0.092 0.000 0.875 36 E CB -0.060 29.688 29.700 0.080 0.000 0.859 36 E HN 0.348 nan 8.360 nan 0.000 0.498 37 G N 2.592 111.407 108.800 0.025 0.000 2.176 37 G HA2 -0.262 3.784 3.960 0.143 0.000 0.252 37 G HA3 -0.262 3.784 3.960 0.143 0.000 0.252 37 G C 0.358 175.265 174.900 0.011 0.000 1.024 37 G CA 0.833 45.936 45.100 0.006 0.000 0.755 37 G HN 0.347 nan 8.290 nan 0.000 0.507 38 T N -2.412 112.155 114.554 0.022 0.000 2.885 38 T HA 0.800 5.236 4.350 0.143 0.000 0.285 38 T C -0.547 174.186 174.700 0.055 0.000 1.019 38 T CA 0.084 62.205 62.100 0.034 0.000 1.010 38 T CB 2.486 71.376 68.868 0.038 0.000 1.022 38 T HN 1.301 nan 8.240 nan 0.000 0.466 39 Q N 0.774 120.619 119.800 0.075 0.000 2.527 39 Q HA 0.658 5.084 4.340 0.143 0.000 0.280 39 Q C -2.304 173.783 176.000 0.144 0.000 0.977 39 Q CA -0.983 54.906 55.803 0.144 0.000 0.837 39 Q CB 1.699 30.549 28.738 0.186 0.000 1.454 39 Q HN 0.623 nan 8.270 nan 0.000 0.387 40 D N 0.971 121.472 120.400 0.167 0.000 2.819 40 D HA 0.695 5.421 4.640 0.143 0.000 0.232 40 D C -1.357 175.011 176.300 0.113 0.000 1.160 40 D CA -0.421 53.645 54.000 0.111 0.000 0.858 40 D CB 2.459 43.283 40.800 0.040 0.000 1.610 40 D HN 0.565 nan 8.370 nan 0.000 0.481 41 M N 0.825 120.490 119.600 0.107 0.000 2.520 41 M HA 0.460 5.026 4.480 0.143 0.000 0.283 41 M C -1.887 174.431 176.300 0.031 0.000 1.237 41 M CA -0.618 54.723 55.300 0.068 0.000 0.885 41 M CB 2.083 34.846 32.600 0.273 0.000 1.727 41 M HN 0.120 nan 8.290 nan 0.000 0.468 42 K N 3.107 123.502 120.400 -0.009 0.000 2.221 42 K HA 0.679 5.085 4.320 0.143 0.000 0.258 42 K C -1.612 174.987 176.600 -0.001 0.000 0.944 42 K CA -0.559 55.713 56.287 -0.025 0.000 0.823 42 K CB 1.905 34.377 32.500 -0.047 0.000 1.113 42 K HN 0.465 nan 8.250 nan 0.000 0.431 43 I N 1.521 122.073 120.570 -0.030 0.000 2.465 43 I HA 0.241 4.497 4.170 0.143 0.000 0.291 43 I C -0.380 175.701 176.117 -0.060 0.000 1.014 43 I CA -0.461 60.840 61.300 0.002 0.000 1.093 43 I CB 1.900 39.939 38.000 0.065 0.000 1.267 43 I HN 0.555 nan 8.210 nan 0.000 0.431 44 E N 5.273 125.470 120.200 -0.006 0.000 2.187 44 E HA 0.536 4.971 4.350 0.143 0.000 0.268 44 E C -1.477 175.139 176.600 0.026 0.000 0.896 44 E CA -0.781 55.607 56.400 -0.019 0.000 0.766 44 E CB 1.873 31.566 29.700 -0.011 0.000 1.142 44 E HN 0.402 nan 8.360 nan 0.000 0.408 45 V N 7.223 127.140 119.914 0.005 0.000 2.405 45 V HA 0.071 4.277 4.120 0.143 0.000 0.264 45 V C 1.158 177.280 176.094 0.047 0.000 1.048 45 V CA 0.169 62.498 62.300 0.049 0.000 0.966 45 V CB 0.174 31.996 31.823 -0.001 0.000 1.015 45 V HN 0.688 nan 8.190 nan 0.000 0.477 46 I N 0.937 121.553 120.570 0.077 0.000 3.645 46 I HA 0.445 4.701 4.170 0.143 0.000 0.300 46 I C 0.563 176.725 176.117 0.074 0.000 1.260 46 I CA 0.451 61.788 61.300 0.062 0.000 1.365 46 I CB 0.341 38.376 38.000 0.058 0.000 1.077 46 I HN 0.490 nan 8.210 nan 0.000 0.439 47 E N 0.856 121.121 120.200 0.108 0.000 2.331 47 E HA 0.492 4.928 4.350 0.143 0.000 0.275 47 E C -0.055 176.646 176.600 0.168 0.000 0.895 47 E CA -0.365 56.111 56.400 0.127 0.000 0.753 47 E CB 2.045 31.833 29.700 0.147 0.000 1.216 47 E HN 0.246 nan 8.360 nan 0.000 0.434 48 G N 1.703 110.595 108.800 0.153 0.000 2.143 48 G HA2 -0.228 3.818 3.960 0.143 0.000 0.248 48 G HA3 -0.228 3.818 3.960 0.143 0.000 0.248 48 G C 0.362 175.309 174.900 0.078 0.000 0.991 48 G CA -0.046 45.156 45.100 0.169 0.000 0.689 48 G HN 0.711 nan 8.290 nan 0.000 0.522 49 G N -0.020 108.802 108.800 0.036 0.000 2.477 49 G HA2 0.738 4.784 3.960 0.143 0.000 0.304 49 G HA3 0.738 4.784 3.960 0.143 0.000 0.304 49 G C -1.087 173.795 174.900 -0.030 0.000 1.175 49 G CA -0.494 44.588 45.100 -0.030 0.000 0.907 49 G HN 0.350 nan 8.290 nan 0.000 0.509 50 P HA 0.142 nan 4.420 nan 0.000 0.268 50 P C 0.045 177.241 177.300 -0.175 0.000 1.205 50 P CA -0.353 62.683 63.100 -0.106 0.000 0.771 50 P CB 0.950 32.593 31.700 -0.094 0.000 0.858 51 L N 5.192 126.256 121.223 -0.266 0.000 2.601 51 L HA -0.020 4.406 4.340 0.143 0.000 0.277 51 L C -0.944 175.635 176.870 -0.486 0.000 1.219 51 L CA -0.860 53.679 54.840 -0.501 0.000 0.915 51 L CB 0.133 41.763 42.059 -0.715 0.000 1.160 51 L HN 0.374 nan 8.230 nan 0.000 0.494 52 P HA 0.093 nan 4.420 nan 0.000 0.253 52 P C -0.778 176.420 177.300 -0.170 0.000 1.459 52 P CA 0.207 63.103 63.100 -0.339 0.000 0.908 52 P CB -0.202 31.184 31.700 -0.523 0.000 1.470 53 F N -2.927 116.921 119.950 -0.171 0.000 2.686 53 F HA 0.770 5.382 4.527 0.142 0.000 0.311 53 F C -0.834 174.917 175.800 -0.082 0.000 1.128 53 F CA -2.401 55.532 58.000 -0.112 0.000 0.946 53 F CB 0.388 39.326 39.000 -0.104 0.000 1.336 53 F HN -0.201 nan 8.300 nan 0.000 0.457 54 A N 1.513 124.453 122.820 0.201 0.000 2.522 54 A HA 0.201 4.607 4.320 0.143 0.000 0.256 54 A C 0.528 178.216 177.584 0.174 0.000 1.086 54 A CA -0.137 51.975 52.037 0.125 0.000 0.763 54 A CB -0.680 18.383 19.000 0.105 0.000 1.024 54 A HN 0.976 nan 8.150 nan 0.000 0.502 55 F N 2.167 122.080 119.950 -0.062 0.000 2.269 55 F HA -0.177 4.435 4.527 0.142 0.000 0.301 55 F C 1.471 177.286 175.800 0.023 0.000 1.082 55 F CA 2.129 60.093 58.000 -0.061 0.000 1.360 55 F CB 0.049 38.983 39.000 -0.110 0.000 1.041 55 F HN 0.702 nan 8.300 nan 0.000 0.512 56 D N 1.106 121.549 120.400 0.071 0.000 2.203 56 D HA -0.257 4.469 4.640 0.143 0.000 0.199 56 D C 2.255 178.493 176.300 -0.103 0.000 0.997 56 D CA 2.030 56.030 54.000 -0.000 0.000 0.863 56 D CB -0.619 40.209 40.800 0.046 0.000 0.928 56 D HN 0.619 nan 8.370 nan 0.000 0.458 57 I N -2.318 118.201 120.570 -0.085 0.000 2.916 57 I HA -0.094 4.162 4.170 0.143 0.000 0.267 57 I C 1.710 177.730 176.117 -0.163 0.000 1.263 57 I CA 0.827 62.069 61.300 -0.097 0.000 1.471 57 I CB -0.231 37.721 38.000 -0.079 0.000 1.089 57 I HN -0.091 nan 8.210 nan 0.000 0.468 58 L N -0.045 120.981 121.223 -0.329 0.000 2.554 58 L HA 0.144 4.570 4.340 0.143 0.000 0.225 58 L C 2.449 179.091 176.870 -0.379 0.000 1.104 58 L CA 0.061 54.667 54.840 -0.389 0.000 0.866 58 L CB -0.260 41.425 42.059 -0.622 0.000 1.047 58 L HN 0.132 nan 8.230 nan 0.000 0.468 59 S N 0.410 115.893 115.700 -0.362 0.000 2.365 59 S HA -0.212 4.344 4.470 0.143 0.000 0.225 59 S C 2.041 176.602 174.600 -0.064 0.000 1.039 59 S CA 2.287 60.396 58.200 -0.151 0.000 1.033 59 S CB -0.388 62.784 63.200 -0.046 0.000 0.887 59 S HN 0.639 nan 8.310 nan 0.000 0.447 60 T N -1.004 113.510 114.554 -0.066 0.000 3.163 60 T HA 0.152 4.588 4.350 0.143 0.000 0.260 60 T C 1.376 176.052 174.700 -0.040 0.000 1.156 60 T CA 0.904 62.979 62.100 -0.042 0.000 1.072 60 T CB -0.106 68.739 68.868 -0.038 0.000 0.937 60 T HN 0.196 nan 8.240 nan 0.000 0.528 61 S N -0.179 115.494 115.700 -0.044 0.000 2.511 61 S HA 0.281 4.837 4.470 0.143 0.000 0.214 61 S C 1.146 175.746 174.600 -0.000 0.000 0.997 61 S CA -0.592 57.594 58.200 -0.023 0.000 0.908 61 S CB -0.206 62.987 63.200 -0.013 0.000 0.803 61 S HN 0.601 nan 8.310 nan 0.000 0.504 62 C N 0.000 119.307 119.300 0.011 0.000 2.653 62 C HA 0.000 4.546 4.460 0.143 0.000 0.325 62 C CA 0.000 59.059 59.018 0.068 0.000 1.963 62 C CB 0.000 27.824 27.740 0.140 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568