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_R 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 0.000 177.014 176.870 0.240 0.000 1.165 5 L CA 0.000 54.913 54.840 0.122 0.000 0.813 5 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 6 T N -3.885 110.750 114.554 0.135 0.000 2.912 6 T HA 0.436 4.786 4.350 0.001 0.000 0.288 6 T C 0.363 175.158 174.700 0.159 0.000 1.030 6 T CA -0.683 61.525 62.100 0.179 0.000 1.020 6 T CB 2.010 70.939 68.868 0.103 0.000 1.056 6 T HN 0.533 nan 8.240 nan 0.000 0.480 7 E N 0.791 121.117 120.200 0.210 0.000 2.393 7 E HA 0.004 4.355 4.350 0.001 0.000 0.201 7 E C 0.149 176.806 176.600 0.095 0.000 1.025 7 E CA 1.103 57.617 56.400 0.190 0.000 0.856 7 E CB -0.124 29.672 29.700 0.160 0.000 0.771 7 E HN 0.762 nan 8.360 nan 0.000 0.526 8 T N 0.357 114.951 114.554 0.067 0.000 2.937 8 T HA 0.435 4.786 4.350 0.001 0.000 0.297 8 T C -0.493 174.228 174.700 0.036 0.000 0.991 8 T CA -0.708 61.418 62.100 0.043 0.000 0.990 8 T CB 1.271 70.160 68.868 0.035 0.000 0.991 8 T HN -0.155 nan 8.240 nan 0.000 0.440 9 M N 4.767 124.391 119.600 0.040 0.000 2.259 9 M HA 0.450 4.931 4.480 0.001 0.000 0.304 9 M C -2.634 173.718 176.300 0.086 0.000 1.019 9 M CA -2.714 52.618 55.300 0.054 0.000 0.922 9 M CB 2.200 34.825 32.600 0.042 0.000 1.600 9 M HN 0.288 nan 8.290 nan 0.000 0.433 10 P HA 0.616 nan 4.420 nan 0.000 0.282 10 P C -1.406 175.943 177.300 0.082 0.000 1.259 10 P CA -0.228 62.850 63.100 -0.038 0.000 0.826 10 P CB 0.797 32.459 31.700 -0.064 0.000 1.064 11 F N -1.336 118.612 119.950 -0.003 0.000 2.626 11 F HA 0.787 5.314 4.527 0.001 0.000 0.311 11 F C -0.616 175.188 175.800 0.007 0.000 1.088 11 F CA -1.406 56.594 58.000 -0.000 0.000 0.949 11 F CB 1.735 40.734 39.000 -0.003 0.000 1.322 11 F HN 0.339 nan 8.300 nan 0.000 0.461 12 R N 3.285 123.914 120.500 0.216 0.000 2.686 12 R HA 0.793 5.133 4.340 0.001 0.000 0.283 12 R C -1.707 174.699 176.300 0.176 0.000 0.978 12 R CA -1.005 55.177 56.100 0.138 0.000 0.897 12 R CB 2.475 32.809 30.300 0.057 0.000 1.192 12 R HN 0.896 nan 8.270 nan 0.000 0.457 13 M N 2.637 122.332 119.600 0.159 0.000 2.464 13 M HA 0.404 4.885 4.480 0.001 0.000 0.308 13 M C -1.471 174.891 176.300 0.103 0.000 1.127 13 M CA -0.200 55.184 55.300 0.140 0.000 0.913 13 M CB 2.641 35.347 32.600 0.177 0.000 1.689 13 M HN 0.996 nan 8.290 nan 0.000 0.445 14 T N 2.567 117.170 114.554 0.082 0.000 2.876 14 T HA 0.740 5.090 4.350 0.001 0.000 0.289 14 T C -0.653 174.088 174.700 0.068 0.000 1.014 14 T CA -0.827 61.316 62.100 0.071 0.000 0.986 14 T CB 1.998 70.894 68.868 0.047 0.000 1.021 14 T HN 0.856 nan 8.240 nan 0.000 0.458 15 M N 3.044 122.691 119.600 0.078 0.000 2.324 15 M HA 0.501 4.981 4.480 0.001 0.000 0.288 15 M C -1.789 174.514 176.300 0.006 0.000 1.097 15 M CA -0.422 54.920 55.300 0.070 0.000 0.928 15 M CB 2.205 34.897 32.600 0.155 0.000 1.648 15 M HN 1.025 nan 8.290 nan 0.000 0.460 16 E N 3.601 123.746 120.200 -0.092 0.000 2.340 16 E HA 0.898 5.249 4.350 0.001 0.000 0.273 16 E C -1.191 175.172 176.600 -0.395 0.000 0.891 16 E CA -1.009 55.240 56.400 -0.252 0.000 0.757 16 E CB 2.655 32.270 29.700 -0.142 0.000 1.231 16 E HN 0.841 nan 8.360 nan 0.000 0.439 17 G N 0.651 108.983 108.800 -0.780 0.000 2.608 17 G HA2 0.558 4.518 3.960 0.001 0.000 0.291 17 G HA3 0.558 4.518 3.960 0.001 0.000 0.291 17 G C -1.385 173.224 174.900 -0.485 0.000 1.425 17 G CA -0.668 44.040 45.100 -0.654 0.000 0.787 17 G HN 0.433 nan 8.290 nan 0.000 0.484 18 T N -0.027 114.463 114.554 -0.106 0.000 2.928 18 T HA 0.590 4.940 4.350 0.001 0.000 0.296 18 T C -1.003 173.728 174.700 0.051 0.000 1.000 18 T CA -0.360 61.739 62.100 -0.001 0.000 0.989 18 T CB 1.780 70.588 68.868 -0.100 0.000 1.005 18 T HN 0.568 nan 8.240 nan 0.000 0.442 19 V N 4.059 124.022 119.914 0.081 0.000 2.443 19 V HA 0.387 4.508 4.120 0.001 0.000 0.293 19 V C 0.064 176.107 176.094 -0.085 0.000 1.021 19 V CA -1.000 61.215 62.300 -0.142 0.000 0.848 19 V CB 1.349 32.767 31.823 -0.675 0.000 0.998 19 V HN 0.995 nan 8.190 nan 0.000 0.424 20 N N 3.959 122.595 118.700 -0.107 0.000 2.721 20 N HA -0.215 4.526 4.740 0.001 0.000 0.249 20 N C 1.152 176.532 175.510 -0.217 0.000 1.072 20 N CA 1.903 54.896 53.050 -0.094 0.000 0.710 20 N CB -1.004 37.479 38.487 -0.007 0.000 0.993 20 N HN 1.504 nan 8.380 nan 0.000 0.547 21 G N -2.043 106.613 108.800 -0.240 0.000 2.199 21 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 21 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 21 G C -0.280 174.345 174.900 -0.457 0.000 0.982 21 G CA 0.365 45.255 45.100 -0.350 0.000 0.632 21 G HN 0.654 nan 8.290 nan 0.000 0.529 22 H N 1.453 120.458 119.070 -0.107 0.000 2.652 22 H HA 0.332 4.890 4.556 0.003 0.000 0.298 22 H C 0.249 175.620 175.328 0.072 0.000 1.076 22 H CA -0.276 55.792 56.048 0.034 0.000 1.360 22 H CB 0.302 30.199 29.762 0.226 0.000 1.421 22 H HN 0.399 nan 8.280 nan 0.000 0.464 23 H N 4.573 123.834 119.070 0.317 0.000 2.525 23 H HA 0.184 4.739 4.556 -0.001 0.000 0.339 23 H C 0.178 175.713 175.328 0.345 0.000 1.109 23 H CA -0.048 56.134 56.048 0.224 0.000 1.352 23 H CB 0.875 30.694 29.762 0.095 0.000 1.461 23 H HN 0.549 nan 8.280 nan 0.000 0.533 24 F N -0.802 119.303 119.950 0.259 0.000 2.686 24 F HA 0.626 5.153 4.527 0.000 0.000 0.311 24 F C -1.578 174.312 175.800 0.150 0.000 1.128 24 F CA -1.158 56.957 58.000 0.191 0.000 0.946 24 F CB 1.715 40.840 39.000 0.208 0.000 1.336 24 F HN 0.165 nan 8.300 nan 0.000 0.457 25 K N 1.656 122.208 120.400 0.254 0.000 2.464 25 K HA 0.740 5.060 4.320 0.001 0.000 0.253 25 K C -1.898 174.863 176.600 0.268 0.000 0.933 25 K CA -0.689 55.687 56.287 0.148 0.000 0.801 25 K CB 2.407 34.951 32.500 0.073 0.000 1.271 25 K HN 0.865 nan 8.250 nan 0.000 0.430 26 C N 0.965 120.411 119.300 0.243 0.000 2.802 26 C HA 0.659 5.119 4.460 0.001 0.000 0.307 26 C C 0.054 175.136 174.990 0.154 0.000 1.222 26 C CA -0.649 58.507 59.018 0.230 0.000 1.580 26 C CB 1.782 29.716 27.740 0.323 0.000 2.119 26 C HN 0.929 nan 8.230 nan 0.000 0.479 27 T N -0.461 114.167 114.554 0.124 0.000 2.924 27 T HA 0.894 5.244 4.350 0.001 0.000 0.291 27 T C -0.347 174.416 174.700 0.105 0.000 1.045 27 T CA -0.435 61.724 62.100 0.099 0.000 1.015 27 T CB 1.985 70.892 68.868 0.064 0.000 1.103 27 T HN 1.220 nan 8.240 nan 0.000 0.496 28 G N 0.324 109.186 108.800 0.103 0.000 2.667 28 G HA2 0.633 4.594 3.960 0.001 0.000 0.298 28 G HA3 0.633 4.594 3.960 0.001 0.000 0.298 28 G C -1.820 173.119 174.900 0.066 0.000 1.377 28 G CA -0.937 44.230 45.100 0.113 0.000 0.964 28 G HN 0.809 nan 8.290 nan 0.000 0.493 29 K N 0.553 120.951 120.400 -0.004 0.000 2.513 29 K HA 0.697 5.018 4.320 0.001 0.000 0.251 29 K C -0.379 176.039 176.600 -0.302 0.000 0.939 29 K CA -0.555 55.650 56.287 -0.136 0.000 0.793 29 K CB 2.215 34.655 32.500 -0.101 0.000 1.241 29 K HN 0.982 nan 8.250 nan 0.000 0.431 30 G N 1.825 110.170 108.800 -0.757 0.000 2.619 30 G HA2 0.524 4.485 3.960 0.001 0.000 0.305 30 G HA3 0.524 4.485 3.960 0.001 0.000 0.305 30 G C -1.822 172.366 174.900 -1.185 0.000 1.330 30 G CA -0.746 43.772 45.100 -0.970 0.000 0.789 30 G HN 0.624 nan 8.290 nan 0.000 0.487 31 E N -1.752 118.060 120.200 -0.646 0.000 2.407 31 E HA 0.689 5.040 4.350 0.001 0.000 0.279 31 E C -0.478 176.198 176.600 0.127 0.000 1.012 31 E CA -0.872 55.404 56.400 -0.205 0.000 0.800 31 E CB 1.757 31.378 29.700 -0.132 0.000 1.276 31 E HN 1.389 nan 8.360 nan 0.000 0.452 32 G N 0.638 109.556 108.800 0.196 0.000 2.645 32 G HA2 0.386 4.347 3.960 0.001 0.000 0.292 32 G HA3 0.386 4.347 3.960 0.001 0.000 0.292 32 G C -1.587 173.357 174.900 0.074 0.000 1.415 32 G CA -1.001 44.186 45.100 0.145 0.000 0.785 32 G HN 0.367 nan 8.290 nan 0.000 0.483 33 N N 1.224 119.952 118.700 0.046 0.000 2.500 33 N HA 0.374 5.114 4.740 0.001 0.000 0.236 33 N C -1.855 173.632 175.510 -0.039 0.000 1.022 33 N CA -1.824 51.241 53.050 0.025 0.000 0.935 33 N CB 2.080 40.600 38.487 0.054 0.000 1.147 33 N HN 0.051 nan 8.380 nan 0.000 0.512 34 P HA -0.062 nan 4.420 nan 0.000 0.216 34 P C 0.703 177.781 177.300 -0.370 0.000 1.150 34 P CA 1.218 64.103 63.100 -0.360 0.000 0.837 34 P CB 0.121 31.425 31.700 -0.660 0.000 0.786 35 F N -0.783 119.178 119.950 0.019 0.000 2.569 35 F HA 0.049 4.577 4.527 0.001 0.000 0.295 35 F C 2.112 177.920 175.800 0.013 0.000 1.115 35 F CA 0.536 58.544 58.000 0.014 0.000 1.450 35 F CB -0.309 38.699 39.000 0.013 0.000 1.107 35 F HN -0.158 nan 8.300 nan 0.000 0.563 36 E N 0.023 120.311 120.200 0.146 0.000 2.474 36 E HA 0.135 4.485 4.350 0.001 0.000 0.194 36 E C 1.699 178.332 176.600 0.053 0.000 1.041 36 E CA 0.665 57.122 56.400 0.095 0.000 0.874 36 E CB 0.091 29.841 29.700 0.083 0.000 0.914 36 E HN 0.332 nan 8.360 nan 0.000 0.498 37 G N 2.460 111.277 108.800 0.029 0.000 2.176 37 G HA2 -0.265 3.695 3.960 0.001 0.000 0.252 37 G HA3 -0.265 3.695 3.960 0.001 0.000 0.252 37 G C 0.388 175.295 174.900 0.012 0.000 1.024 37 G CA 0.871 45.977 45.100 0.008 0.000 0.755 37 G HN 0.319 nan 8.290 nan 0.000 0.507 38 T N -2.537 112.030 114.554 0.022 0.000 2.887 38 T HA 0.805 5.156 4.350 0.001 0.000 0.288 38 T C -0.576 174.157 174.700 0.055 0.000 1.021 38 T CA 0.092 62.213 62.100 0.035 0.000 1.000 38 T CB 2.533 71.424 68.868 0.039 0.000 1.034 38 T HN 1.313 nan 8.240 nan 0.000 0.467 39 Q N 0.762 120.608 119.800 0.076 0.000 2.578 39 Q HA 0.601 4.942 4.340 0.001 0.000 0.284 39 Q C -2.167 173.923 176.000 0.150 0.000 0.960 39 Q CA -1.044 54.846 55.803 0.146 0.000 0.809 39 Q CB 1.986 30.830 28.738 0.177 0.000 1.462 39 Q HN 0.632 nan 8.270 nan 0.000 0.392 40 D N 2.042 122.551 120.400 0.181 0.000 2.819 40 D HA 0.609 5.250 4.640 0.001 0.000 0.232 40 D C -0.727 175.656 176.300 0.139 0.000 1.160 40 D CA -0.426 53.649 54.000 0.125 0.000 0.858 40 D CB 2.388 43.217 40.800 0.049 0.000 1.610 40 D HN 0.692 nan 8.370 nan 0.000 0.481 41 M N -1.054 118.623 119.600 0.128 0.000 2.569 41 M HA 0.542 5.023 4.480 0.001 0.000 0.279 41 M C -1.925 174.400 176.300 0.042 0.000 1.253 41 M CA -0.857 54.493 55.300 0.083 0.000 0.867 41 M CB 3.081 35.854 32.600 0.289 0.000 1.727 41 M HN -0.108 nan 8.290 nan 0.000 0.467 42 K N 1.950 122.352 120.400 0.003 0.000 2.292 42 K HA 0.733 5.054 4.320 0.001 0.000 0.257 42 K C -1.638 174.969 176.600 0.011 0.000 0.940 42 K CA -0.550 55.729 56.287 -0.014 0.000 0.811 42 K CB 2.294 34.770 32.500 -0.040 0.000 1.120 42 K HN 0.582 nan 8.250 nan 0.000 0.428 43 I N 1.498 122.059 120.570 -0.015 0.000 2.465 43 I HA 0.244 4.415 4.170 0.001 0.000 0.291 43 I C -0.354 175.737 176.117 -0.044 0.000 1.014 43 I CA -0.477 60.835 61.300 0.020 0.000 1.093 43 I CB 1.910 39.972 38.000 0.102 0.000 1.267 43 I HN 0.553 nan 8.210 nan 0.000 0.431 44 E N 5.147 125.352 120.200 0.009 0.000 2.187 44 E HA 0.526 4.876 4.350 0.001 0.000 0.268 44 E C -1.453 175.174 176.600 0.044 0.000 0.896 44 E CA -0.783 55.614 56.400 -0.005 0.000 0.766 44 E CB 1.843 31.542 29.700 -0.001 0.000 1.142 44 E HN 0.404 nan 8.360 nan 0.000 0.408 45 V N 7.284 127.212 119.914 0.024 0.000 2.387 45 V HA 0.062 4.183 4.120 0.001 0.000 0.260 45 V C 1.193 177.325 176.094 0.064 0.000 1.054 45 V CA 0.194 62.537 62.300 0.072 0.000 0.967 45 V CB 0.097 31.933 31.823 0.022 0.000 1.036 45 V HN 0.688 nan 8.190 nan 0.000 0.481 46 I N 0.998 121.623 120.570 0.093 0.000 3.462 46 I HA 0.416 4.586 4.170 0.001 0.000 0.290 46 I C 0.604 176.767 176.117 0.075 0.000 1.236 46 I CA 0.532 61.873 61.300 0.068 0.000 1.418 46 I CB 0.328 38.364 38.000 0.060 0.000 1.102 46 I HN 0.484 nan 8.210 nan 0.000 0.441 47 E N 0.886 121.154 120.200 0.113 0.000 2.314 47 E HA 0.495 4.845 4.350 0.001 0.000 0.272 47 E C -0.036 176.671 176.600 0.177 0.000 0.884 47 E CA -0.361 56.111 56.400 0.119 0.000 0.753 47 E CB 2.019 31.782 29.700 0.105 0.000 1.213 47 E HN 0.269 nan 8.360 nan 0.000 0.432 48 G N 1.790 110.682 108.800 0.153 0.000 2.143 48 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 48 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 48 G C 0.357 175.312 174.900 0.092 0.000 0.991 48 G CA -0.036 45.172 45.100 0.179 0.000 0.689 48 G HN 0.707 nan 8.290 nan 0.000 0.522 49 G N -0.078 108.750 108.800 0.047 0.000 2.477 49 G HA2 0.744 4.705 3.960 0.001 0.000 0.304 49 G HA3 0.744 4.705 3.960 0.001 0.000 0.304 49 G C -1.161 173.725 174.900 -0.023 0.000 1.175 49 G CA -0.517 44.571 45.100 -0.019 0.000 0.907 49 G HN 0.352 nan 8.290 nan 0.000 0.509 50 P HA 0.184 nan 4.420 nan 0.000 0.271 50 P C 0.087 177.290 177.300 -0.163 0.000 1.216 50 P CA -0.436 62.605 63.100 -0.098 0.000 0.771 50 P CB 0.994 32.642 31.700 -0.088 0.000 0.864 51 L N 5.145 126.218 121.223 -0.251 0.000 2.601 51 L HA -0.039 4.302 4.340 0.001 0.000 0.277 51 L C -0.947 175.643 176.870 -0.466 0.000 1.219 51 L CA -0.777 53.775 54.840 -0.479 0.000 0.915 51 L CB 0.094 41.732 42.059 -0.701 0.000 1.160 51 L HN 0.379 nan 8.230 nan 0.000 0.494 52 P HA 0.096 nan 4.420 nan 0.000 0.256 52 P C -0.774 176.433 177.300 -0.154 0.000 1.384 52 P CA 0.215 63.119 63.100 -0.325 0.000 0.879 52 P CB -0.190 31.195 31.700 -0.525 0.000 1.403 53 F N -2.979 116.866 119.950 -0.175 0.000 2.686 53 F HA 0.769 5.297 4.527 0.001 0.000 0.311 53 F C -0.877 174.875 175.800 -0.080 0.000 1.128 53 F CA -2.362 55.568 58.000 -0.116 0.000 0.946 53 F CB 0.402 39.336 39.000 -0.111 0.000 1.336 53 F HN -0.204 nan 8.300 nan 0.000 0.457 54 A N 1.540 124.474 122.820 0.190 0.000 2.522 54 A HA 0.208 4.529 4.320 0.001 0.000 0.256 54 A C 0.523 178.208 177.584 0.167 0.000 1.086 54 A CA -0.158 51.951 52.037 0.119 0.000 0.763 54 A CB -0.676 18.387 19.000 0.105 0.000 1.024 54 A HN 0.970 nan 8.150 nan 0.000 0.502 55 F N 2.163 122.071 119.950 -0.070 0.000 2.250 55 F HA -0.186 4.342 4.527 0.001 0.000 0.301 55 F C 1.493 177.310 175.800 0.029 0.000 1.077 55 F CA 2.175 60.137 58.000 -0.064 0.000 1.348 55 F CB 0.057 38.993 39.000 -0.106 0.000 1.040 55 F HN 0.705 nan 8.300 nan 0.000 0.509 56 D N 1.054 121.509 120.400 0.092 0.000 2.172 56 D HA -0.255 4.386 4.640 0.001 0.000 0.196 56 D C 2.245 178.499 176.300 -0.076 0.000 0.999 56 D CA 2.046 56.061 54.000 0.025 0.000 0.856 56 D CB -0.626 40.209 40.800 0.059 0.000 0.934 56 D HN 0.612 nan 8.370 nan 0.000 0.453 57 I N -2.262 118.273 120.570 -0.058 0.000 2.916 57 I HA -0.092 4.078 4.170 0.001 0.000 0.267 57 I C 1.677 177.713 176.117 -0.133 0.000 1.263 57 I CA 0.837 62.094 61.300 -0.072 0.000 1.471 57 I CB -0.229 37.739 38.000 -0.054 0.000 1.089 57 I HN -0.093 nan 8.210 nan 0.000 0.468 58 L N -0.123 120.926 121.223 -0.290 0.000 2.590 58 L HA 0.169 4.509 4.340 0.001 0.000 0.227 58 L C 2.388 179.044 176.870 -0.357 0.000 1.099 58 L CA 0.036 54.659 54.840 -0.363 0.000 0.872 58 L CB -0.179 41.513 42.059 -0.612 0.000 1.088 58 L HN 0.119 nan 8.230 nan 0.000 0.479 59 S N 0.288 115.799 115.700 -0.316 0.000 2.370 59 S HA -0.193 4.277 4.470 0.001 0.000 0.226 59 S C 2.046 176.617 174.600 -0.048 0.000 1.033 59 S CA 2.197 60.325 58.200 -0.120 0.000 1.011 59 S CB -0.338 62.852 63.200 -0.017 0.000 0.852 59 S HN 0.632 nan 8.310 nan 0.000 0.457 60 T N -1.026 113.496 114.554 -0.053 0.000 3.163 60 T HA 0.156 4.507 4.350 0.001 0.000 0.260 60 T C 1.324 176.006 174.700 -0.031 0.000 1.156 60 T CA 0.828 62.908 62.100 -0.033 0.000 1.072 60 T CB -0.099 68.751 68.868 -0.030 0.000 0.937 60 T HN 0.184 nan 8.240 nan 0.000 0.528 61 S N -0.235 115.444 115.700 -0.035 0.000 2.524 61 S HA 0.308 4.778 4.470 0.001 0.000 0.215 61 S C 1.007 175.612 174.600 0.007 0.000 0.986 61 S CA -0.622 57.570 58.200 -0.014 0.000 0.911 61 S CB -0.166 63.033 63.200 -0.002 0.000 0.805 61 S HN 0.593 nan 8.310 nan 0.000 0.501 62 C N 0.000 119.310 119.300 0.017 0.000 2.653 62 C HA 0.000 4.461 4.460 0.001 0.000 0.325 62 C CA 0.000 59.063 59.018 0.075 0.000 1.963 62 C CB 0.000 27.827 27.740 0.145 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568