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 3cff_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 0.000 177.007 176.870 0.229 0.000 1.165 5 L CA 0.000 54.917 54.840 0.128 0.000 0.813 5 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 6 T N -3.612 111.015 114.554 0.122 0.000 2.904 6 T HA 0.256 4.689 4.350 0.139 0.000 0.290 6 T C 0.622 175.407 174.700 0.142 0.000 1.018 6 T CA -0.564 61.618 62.100 0.137 0.000 1.075 6 T CB 1.294 70.209 68.868 0.078 0.000 0.986 6 T HN 0.697 nan 8.240 nan 0.000 0.523 7 E N 0.685 120.993 120.200 0.181 0.000 2.472 7 E HA 0.000 4.433 4.350 0.139 0.000 0.200 7 E C -0.049 176.607 176.600 0.093 0.000 1.046 7 E CA 0.567 57.080 56.400 0.188 0.000 0.871 7 E CB 0.109 29.918 29.700 0.182 0.000 0.806 7 E HN 0.630 nan 8.360 nan 0.000 0.533 8 T N 1.053 115.644 114.554 0.063 0.000 2.881 8 T HA 0.424 4.857 4.350 0.139 0.000 0.291 8 T C -0.884 173.835 174.700 0.033 0.000 0.990 8 T CA -0.618 61.506 62.100 0.040 0.000 0.976 8 T CB 1.423 70.311 68.868 0.033 0.000 0.970 8 T HN -0.105 nan 8.240 nan 0.000 0.438 9 M N 5.851 125.473 119.600 0.037 0.000 2.259 9 M HA 0.566 5.129 4.480 0.139 0.000 0.304 9 M C -2.741 173.609 176.300 0.083 0.000 1.019 9 M CA -2.110 53.221 55.300 0.051 0.000 0.922 9 M CB 1.914 34.536 32.600 0.036 0.000 1.600 9 M HN 0.190 nan 8.290 nan 0.000 0.433 10 P HA 0.571 nan 4.420 nan 0.000 0.282 10 P C -1.594 175.758 177.300 0.087 0.000 1.259 10 P CA -0.227 62.854 63.100 -0.031 0.000 0.826 10 P CB 0.750 32.415 31.700 -0.059 0.000 1.064 11 F N -1.236 118.711 119.950 -0.006 0.000 2.613 11 F HA 0.784 5.391 4.527 0.133 0.000 0.310 11 F C -0.581 175.222 175.800 0.004 0.000 1.085 11 F CA -1.369 56.629 58.000 -0.003 0.000 0.945 11 F CB 1.720 40.717 39.000 -0.005 0.000 1.298 11 F HN 0.333 nan 8.300 nan 0.000 0.455 12 R N 3.088 123.720 120.500 0.219 0.000 2.744 12 R HA 0.824 5.247 4.340 0.139 0.000 0.279 12 R C -1.741 174.666 176.300 0.178 0.000 0.977 12 R CA -1.072 55.110 56.100 0.137 0.000 0.906 12 R CB 2.641 32.975 30.300 0.057 0.000 1.197 12 R HN 0.996 nan 8.270 nan 0.000 0.463 13 M N 2.199 121.889 119.600 0.150 0.000 2.446 13 M HA 0.381 4.944 4.480 0.139 0.000 0.294 13 M C -1.550 174.808 176.300 0.096 0.000 1.158 13 M CA -0.376 55.005 55.300 0.135 0.000 0.899 13 M CB 2.977 35.683 32.600 0.176 0.000 1.687 13 M HN 0.995 nan 8.290 nan 0.000 0.455 14 T N 2.324 116.924 114.554 0.077 0.000 2.861 14 T HA 0.691 5.124 4.350 0.139 0.000 0.287 14 T C -0.762 173.974 174.700 0.060 0.000 1.003 14 T CA -0.833 61.305 62.100 0.064 0.000 0.977 14 T CB 1.886 70.780 68.868 0.044 0.000 0.996 14 T HN 0.865 nan 8.240 nan 0.000 0.448 15 M N 3.554 123.193 119.600 0.065 0.000 2.267 15 M HA 0.461 5.024 4.480 0.139 0.000 0.289 15 M C -1.690 174.595 176.300 -0.025 0.000 1.043 15 M CA -0.429 54.905 55.300 0.057 0.000 0.928 15 M CB 1.950 34.636 32.600 0.143 0.000 1.613 15 M HN 0.940 nan 8.290 nan 0.000 0.450 16 E N 3.968 124.097 120.200 -0.119 0.000 2.256 16 E HA 0.828 5.261 4.350 0.139 0.000 0.268 16 E C -1.405 174.944 176.600 -0.418 0.000 0.877 16 E CA -0.791 55.435 56.400 -0.289 0.000 0.757 16 E CB 2.475 32.106 29.700 -0.116 0.000 1.183 16 E HN 0.841 nan 8.360 nan 0.000 0.418 17 G N 0.996 109.262 108.800 -0.890 0.000 2.660 17 G HA2 0.572 4.615 3.960 0.139 0.000 0.290 17 G HA3 0.572 4.615 3.960 0.139 0.000 0.290 17 G C -1.362 173.239 174.900 -0.499 0.000 1.432 17 G CA -0.611 44.050 45.100 -0.731 0.000 0.807 17 G HN 0.391 nan 8.290 nan 0.000 0.485 18 T N 0.038 114.574 114.554 -0.031 0.000 2.879 18 T HA 0.589 5.022 4.350 0.139 0.000 0.290 18 T C -0.922 173.893 174.700 0.192 0.000 0.993 18 T CA -0.374 61.832 62.100 0.176 0.000 0.975 18 T CB 1.779 70.728 68.868 0.134 0.000 0.981 18 T HN 0.517 nan 8.240 nan 0.000 0.439 19 V N 3.986 124.048 119.914 0.245 0.000 2.443 19 V HA 0.393 4.596 4.120 0.139 0.000 0.293 19 V C 0.062 176.194 176.094 0.064 0.000 1.021 19 V CA -1.019 61.278 62.300 -0.005 0.000 0.848 19 V CB 1.318 32.828 31.823 -0.521 0.000 0.998 19 V HN 0.995 nan 8.190 nan 0.000 0.424 20 N N 3.973 122.679 118.700 0.010 0.000 2.721 20 N HA -0.211 4.612 4.740 0.139 0.000 0.249 20 N C 1.150 176.614 175.510 -0.075 0.000 1.072 20 N CA 1.904 54.963 53.050 0.015 0.000 0.710 20 N CB -0.993 37.544 38.487 0.083 0.000 0.993 20 N HN 1.495 nan 8.380 nan 0.000 0.547 21 G N -1.963 106.804 108.800 -0.056 0.000 2.225 21 G HA2 -0.327 3.716 3.960 0.139 0.000 0.254 21 G HA3 -0.327 3.716 3.960 0.139 0.000 0.254 21 G C -0.250 174.594 174.900 -0.094 0.000 0.988 21 G CA 0.375 45.406 45.100 -0.115 0.000 0.625 21 G HN 0.656 nan 8.290 nan 0.000 0.527 22 H N 0.682 119.863 119.070 0.184 0.000 2.723 22 H HA 0.417 5.056 4.556 0.138 0.000 0.294 22 H C 0.354 175.907 175.328 0.376 0.000 1.079 22 H CA -0.196 56.015 56.048 0.272 0.000 1.411 22 H CB 0.742 30.706 29.762 0.336 0.000 1.439 22 H HN 0.458 nan 8.280 nan 0.000 0.474 23 H N 4.336 123.589 119.070 0.305 0.000 2.582 23 H HA 0.331 4.970 4.556 0.138 0.000 0.345 23 H C -0.760 174.765 175.328 0.329 0.000 1.104 23 H CA -0.469 55.706 56.048 0.213 0.000 1.390 23 H CB 0.208 30.021 29.762 0.084 0.000 1.461 23 H HN 0.526 nan 8.280 nan 0.000 0.551 24 F N 0.793 120.462 119.950 -0.469 0.000 2.686 24 F HA 0.624 5.233 4.527 0.137 0.000 0.311 24 F C -1.918 173.671 175.800 -0.352 0.000 1.128 24 F CA -1.173 56.656 58.000 -0.285 0.000 0.946 24 F CB 1.451 40.446 39.000 -0.009 0.000 1.336 24 F HN 0.380 nan 8.300 nan 0.000 0.457 25 K N 1.639 122.032 120.400 -0.012 0.000 2.498 25 K HA 0.724 5.127 4.320 0.139 0.000 0.254 25 K C -1.974 174.729 176.600 0.171 0.000 0.933 25 K CA -0.639 55.638 56.287 -0.018 0.000 0.806 25 K CB 2.403 34.874 32.500 -0.049 0.000 1.301 25 K HN 0.891 nan 8.250 nan 0.000 0.432 26 C N 1.070 120.476 119.300 0.178 0.000 2.802 26 C HA 0.663 5.207 4.460 0.139 0.000 0.307 26 C C 0.052 175.115 174.990 0.121 0.000 1.222 26 C CA -0.679 58.448 59.018 0.182 0.000 1.580 26 C CB 1.689 29.597 27.740 0.279 0.000 2.119 26 C HN 0.916 nan 8.230 nan 0.000 0.479 27 T N -0.426 114.185 114.554 0.096 0.000 2.924 27 T HA 0.903 5.336 4.350 0.139 0.000 0.291 27 T C -0.347 174.404 174.700 0.084 0.000 1.045 27 T CA -0.408 61.739 62.100 0.078 0.000 1.015 27 T CB 1.998 70.895 68.868 0.049 0.000 1.103 27 T HN 1.249 nan 8.240 nan 0.000 0.496 28 G N 0.548 109.399 108.800 0.086 0.000 2.696 28 G HA2 0.645 4.688 3.960 0.139 0.000 0.295 28 G HA3 0.645 4.688 3.960 0.139 0.000 0.295 28 G C -1.809 173.121 174.900 0.050 0.000 1.398 28 G CA -0.926 44.228 45.100 0.091 0.000 0.920 28 G HN 0.750 nan 8.290 nan 0.000 0.492 29 K N 0.097 120.485 120.400 -0.021 0.000 2.513 29 K HA 0.687 5.090 4.320 0.139 0.000 0.251 29 K C -0.520 175.890 176.600 -0.317 0.000 0.939 29 K CA -0.663 55.536 56.287 -0.146 0.000 0.793 29 K CB 2.574 35.009 32.500 -0.109 0.000 1.241 29 K HN 0.922 nan 8.250 nan 0.000 0.431 30 G N 1.420 109.765 108.800 -0.759 0.000 2.663 30 G HA2 0.558 4.601 3.960 0.139 0.000 0.299 30 G HA3 0.558 4.601 3.960 0.139 0.000 0.299 30 G C -1.740 172.504 174.900 -1.094 0.000 1.372 30 G CA -0.667 43.838 45.100 -0.992 0.000 0.781 30 G HN 0.609 nan 8.290 nan 0.000 0.491 31 E N -1.706 118.132 120.200 -0.603 0.000 2.412 31 E HA 0.735 5.168 4.350 0.139 0.000 0.279 31 E C -0.458 176.189 176.600 0.079 0.000 0.984 31 E CA -0.958 55.310 56.400 -0.220 0.000 0.788 31 E CB 1.988 31.610 29.700 -0.129 0.000 1.277 31 E HN 1.316 nan 8.360 nan 0.000 0.455 32 G N 0.642 109.538 108.800 0.161 0.000 2.608 32 G HA2 0.264 4.307 3.960 0.139 0.000 0.291 32 G HA3 0.264 4.307 3.960 0.139 0.000 0.291 32 G C -1.604 173.339 174.900 0.072 0.000 1.425 32 G CA -0.909 44.274 45.100 0.138 0.000 0.787 32 G HN 0.406 nan 8.290 nan 0.000 0.484 33 N N 1.209 119.938 118.700 0.048 0.000 2.500 33 N HA 0.323 5.146 4.740 0.139 0.000 0.236 33 N C -1.354 174.141 175.510 -0.025 0.000 1.022 33 N CA -2.125 50.942 53.050 0.028 0.000 0.935 33 N CB 2.241 40.760 38.487 0.053 0.000 1.147 33 N HN 0.087 nan 8.380 nan 0.000 0.512 34 P HA -0.085 nan 4.420 nan 0.000 0.217 34 P C 0.962 178.067 177.300 -0.326 0.000 1.150 34 P CA 1.201 64.119 63.100 -0.303 0.000 0.832 34 P CB 0.042 31.424 31.700 -0.531 0.000 0.787 35 F N 0.120 120.081 119.950 0.019 0.000 2.512 35 F HA 0.057 4.589 4.527 0.009 0.000 0.296 35 F C 2.200 178.008 175.800 0.013 0.000 1.110 35 F CA 0.473 58.481 58.000 0.013 0.000 1.446 35 F CB -0.336 38.671 39.000 0.013 0.000 1.092 35 F HN -0.152 nan 8.300 nan 0.000 0.554 36 E N -0.050 120.238 120.200 0.148 0.000 2.472 36 E HA 0.145 4.578 4.350 0.139 0.000 0.196 36 E C 1.733 178.366 176.600 0.055 0.000 1.033 36 E CA 0.632 57.089 56.400 0.095 0.000 0.886 36 E CB -0.013 29.736 29.700 0.082 0.000 0.944 36 E HN 0.295 nan 8.360 nan 0.000 0.492 37 G N 2.435 111.254 108.800 0.031 0.000 2.198 37 G HA2 -0.269 3.774 3.960 0.139 0.000 0.257 37 G HA3 -0.269 3.774 3.960 0.139 0.000 0.257 37 G C 0.378 175.287 174.900 0.015 0.000 1.042 37 G CA 0.900 46.006 45.100 0.011 0.000 0.791 37 G HN 0.341 nan 8.290 nan 0.000 0.502 38 T N -2.678 111.892 114.554 0.025 0.000 2.887 38 T HA 0.805 5.238 4.350 0.139 0.000 0.288 38 T C -0.602 174.134 174.700 0.059 0.000 1.021 38 T CA 0.107 62.229 62.100 0.038 0.000 1.000 38 T CB 2.529 71.421 68.868 0.040 0.000 1.034 38 T HN 1.327 nan 8.240 nan 0.000 0.467 39 Q N 0.839 120.688 119.800 0.081 0.000 2.527 39 Q HA 0.607 5.030 4.340 0.139 0.000 0.280 39 Q C -2.165 173.923 176.000 0.146 0.000 0.977 39 Q CA -1.028 54.866 55.803 0.151 0.000 0.837 39 Q CB 2.017 30.879 28.738 0.207 0.000 1.454 39 Q HN 0.621 nan 8.270 nan 0.000 0.387 40 D N 2.177 122.670 120.400 0.156 0.000 2.819 40 D HA 0.630 5.354 4.640 0.139 0.000 0.232 40 D C -0.755 175.597 176.300 0.086 0.000 1.160 40 D CA -0.409 53.650 54.000 0.099 0.000 0.858 40 D CB 2.395 43.216 40.800 0.035 0.000 1.610 40 D HN 0.707 nan 8.370 nan 0.000 0.481 41 M N -1.059 118.592 119.600 0.085 0.000 2.578 41 M HA 0.524 5.087 4.480 0.139 0.000 0.276 41 M C -1.940 174.371 176.300 0.018 0.000 1.245 41 M CA -0.859 54.461 55.300 0.033 0.000 0.871 41 M CB 2.988 35.708 32.600 0.199 0.000 1.722 41 M HN -0.115 nan 8.290 nan 0.000 0.473 42 K N 1.903 122.291 120.400 -0.020 0.000 2.182 42 K HA 0.756 5.159 4.320 0.139 0.000 0.262 42 K C -1.558 175.040 176.600 -0.003 0.000 0.957 42 K CA -0.553 55.717 56.287 -0.028 0.000 0.842 42 K CB 2.172 34.642 32.500 -0.050 0.000 1.099 42 K HN 0.584 nan 8.250 nan 0.000 0.438 43 I N 1.513 122.064 120.570 -0.032 0.000 2.465 43 I HA 0.226 4.479 4.170 0.139 0.000 0.291 43 I C -0.461 175.614 176.117 -0.069 0.000 1.014 43 I CA -0.435 60.863 61.300 -0.004 0.000 1.093 43 I CB 1.968 40.002 38.000 0.056 0.000 1.267 43 I HN 0.564 nan 8.210 nan 0.000 0.431 44 E N 5.399 125.590 120.200 -0.014 0.000 2.210 44 E HA 0.517 4.950 4.350 0.139 0.000 0.266 44 E C -1.474 175.134 176.600 0.013 0.000 0.883 44 E CA -0.782 55.600 56.400 -0.030 0.000 0.761 44 E CB 1.903 31.590 29.700 -0.022 0.000 1.156 44 E HN 0.391 nan 8.360 nan 0.000 0.412 45 V N 7.296 127.204 119.914 -0.010 0.000 2.387 45 V HA 0.059 4.262 4.120 0.139 0.000 0.260 45 V C 1.173 177.281 176.094 0.025 0.000 1.054 45 V CA 0.219 62.535 62.300 0.028 0.000 0.967 45 V CB -0.020 31.789 31.823 -0.024 0.000 1.036 45 V HN 0.688 nan 8.190 nan 0.000 0.481 46 I N 0.795 121.395 120.570 0.049 0.000 3.783 46 I HA 0.445 4.699 4.170 0.139 0.000 0.310 46 I C 0.543 176.684 176.117 0.040 0.000 1.274 46 I CA 0.474 61.795 61.300 0.035 0.000 1.294 46 I CB 0.315 38.335 38.000 0.034 0.000 1.051 46 I HN 0.495 nan 8.210 nan 0.000 0.435 47 E N 0.804 121.037 120.200 0.055 0.000 2.321 47 E HA 0.473 4.906 4.350 0.139 0.000 0.278 47 E C -0.094 176.556 176.600 0.083 0.000 0.902 47 E CA -0.329 56.106 56.400 0.058 0.000 0.758 47 E CB 2.022 31.749 29.700 0.045 0.000 1.213 47 E HN 0.241 nan 8.360 nan 0.000 0.426 48 G N 1.807 110.661 108.800 0.089 0.000 2.136 48 G HA2 -0.226 3.817 3.960 0.139 0.000 0.242 48 G HA3 -0.226 3.817 3.960 0.139 0.000 0.242 48 G C 0.364 175.289 174.900 0.042 0.000 0.989 48 G CA -0.070 45.099 45.100 0.115 0.000 0.682 48 G HN 0.706 nan 8.290 nan 0.000 0.522 49 G N 0.057 108.862 108.800 0.009 0.000 2.451 49 G HA2 0.726 4.769 3.960 0.139 0.000 0.303 49 G HA3 0.726 4.769 3.960 0.139 0.000 0.303 49 G C -1.141 173.733 174.900 -0.043 0.000 1.166 49 G CA -0.495 44.576 45.100 -0.048 0.000 0.884 49 G HN 0.348 nan 8.290 nan 0.000 0.514 50 P HA 0.184 nan 4.420 nan 0.000 0.271 50 P C 0.060 177.247 177.300 -0.189 0.000 1.216 50 P CA -0.409 62.620 63.100 -0.118 0.000 0.771 50 P CB 1.050 32.688 31.700 -0.103 0.000 0.864 51 L N 5.256 126.306 121.223 -0.289 0.000 2.601 51 L HA -0.020 4.403 4.340 0.139 0.000 0.277 51 L C -0.953 175.613 176.870 -0.506 0.000 1.219 51 L CA -0.854 53.664 54.840 -0.538 0.000 0.915 51 L CB 0.030 41.611 42.059 -0.796 0.000 1.160 51 L HN 0.363 nan 8.230 nan 0.000 0.494 52 P HA 0.084 nan 4.420 nan 0.000 0.253 52 P C -0.777 176.415 177.300 -0.179 0.000 1.459 52 P CA 0.203 63.103 63.100 -0.333 0.000 0.908 52 P CB -0.219 31.201 31.700 -0.466 0.000 1.470 53 F N -2.914 116.931 119.950 -0.176 0.000 2.686 53 F HA 0.764 5.374 4.527 0.138 0.000 0.311 53 F C -0.820 174.930 175.800 -0.082 0.000 1.128 53 F CA -2.456 55.474 58.000 -0.117 0.000 0.946 53 F CB 0.391 39.323 39.000 -0.114 0.000 1.336 53 F HN -0.190 nan 8.300 nan 0.000 0.457 54 A N 1.718 124.666 122.820 0.214 0.000 2.545 54 A HA 0.176 4.579 4.320 0.139 0.000 0.253 54 A C 0.565 178.266 177.584 0.194 0.000 1.074 54 A CA -0.085 52.035 52.037 0.139 0.000 0.760 54 A CB -0.689 18.377 19.000 0.110 0.000 1.005 54 A HN 0.977 nan 8.150 nan 0.000 0.506 55 F N 2.128 122.052 119.950 -0.042 0.000 2.269 55 F HA -0.175 4.435 4.527 0.137 0.000 0.301 55 F C 1.524 177.343 175.800 0.032 0.000 1.082 55 F CA 2.166 60.141 58.000 -0.043 0.000 1.360 55 F CB 0.034 38.977 39.000 -0.094 0.000 1.041 55 F HN 0.711 nan 8.300 nan 0.000 0.512 56 D N 1.066 121.501 120.400 0.058 0.000 2.203 56 D HA -0.259 4.464 4.640 0.139 0.000 0.199 56 D C 2.280 178.514 176.300 -0.110 0.000 0.997 56 D CA 2.040 56.032 54.000 -0.014 0.000 0.863 56 D CB -0.643 40.181 40.800 0.039 0.000 0.928 56 D HN 0.611 nan 8.370 nan 0.000 0.458 57 I N -2.199 118.320 120.570 -0.085 0.000 2.916 57 I HA -0.114 4.139 4.170 0.139 0.000 0.267 57 I C 1.732 177.752 176.117 -0.162 0.000 1.263 57 I CA 0.898 62.139 61.300 -0.098 0.000 1.471 57 I CB -0.238 37.712 38.000 -0.083 0.000 1.089 57 I HN -0.087 nan 8.210 nan 0.000 0.468 58 L N -0.078 120.949 121.223 -0.327 0.000 2.554 58 L HA 0.146 4.569 4.340 0.139 0.000 0.225 58 L C 2.458 179.103 176.870 -0.375 0.000 1.104 58 L CA 0.065 54.680 54.840 -0.376 0.000 0.866 58 L CB -0.236 41.485 42.059 -0.563 0.000 1.047 58 L HN 0.120 nan 8.230 nan 0.000 0.468 59 S N 0.339 115.812 115.700 -0.378 0.000 2.374 59 S HA -0.207 4.346 4.470 0.139 0.000 0.227 59 S C 2.020 176.577 174.600 -0.071 0.000 1.037 59 S CA 2.248 60.346 58.200 -0.170 0.000 1.024 59 S CB -0.369 62.795 63.200 -0.060 0.000 0.861 59 S HN 0.638 nan 8.310 nan 0.000 0.456 60 T N -1.113 113.398 114.554 -0.071 0.000 3.163 60 T HA 0.164 4.597 4.350 0.139 0.000 0.260 60 T C 1.305 175.981 174.700 -0.040 0.000 1.156 60 T CA 0.827 62.901 62.100 -0.043 0.000 1.072 60 T CB -0.071 68.774 68.868 -0.039 0.000 0.937 60 T HN 0.200 nan 8.240 nan 0.000 0.528 61 S N -0.309 115.365 115.700 -0.044 0.000 2.523 61 S HA 0.298 4.851 4.470 0.139 0.000 0.217 61 S C 1.094 175.695 174.600 0.002 0.000 0.996 61 S CA -0.620 57.567 58.200 -0.020 0.000 0.921 61 S CB -0.125 63.071 63.200 -0.008 0.000 0.829 61 S HN 0.589 nan 8.310 nan 0.000 0.495 62 C N 0.000 119.308 119.300 0.014 0.000 2.653 62 C HA 0.000 4.543 4.460 0.139 0.000 0.325 62 C CA 0.000 59.064 59.018 0.077 0.000 1.963 62 C CB 0.000 27.829 27.740 0.149 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568