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 3cfh_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 0.000 177.032 176.870 0.270 0.000 1.165 5 L CA 0.000 54.937 54.840 0.162 0.000 0.813 5 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 6 T N -3.483 111.159 114.554 0.147 0.000 2.910 6 T HA 0.248 4.682 4.350 0.140 0.000 0.293 6 T C 0.655 175.464 174.700 0.181 0.000 1.015 6 T CA -0.621 61.573 62.100 0.157 0.000 1.094 6 T CB 1.341 70.261 68.868 0.087 0.000 0.968 6 T HN 0.690 nan 8.240 nan 0.000 0.521 7 E N 0.899 121.229 120.200 0.216 0.000 2.409 7 E HA -0.011 4.423 4.350 0.140 0.000 0.198 7 E C 0.082 176.756 176.600 0.123 0.000 1.024 7 E CA 0.631 57.176 56.400 0.242 0.000 0.861 7 E CB 0.081 29.905 29.700 0.207 0.000 0.788 7 E HN 0.626 nan 8.360 nan 0.000 0.521 8 T N 1.027 115.629 114.554 0.081 0.000 2.848 8 T HA 0.494 4.928 4.350 0.140 0.000 0.285 8 T C -0.814 173.911 174.700 0.042 0.000 0.995 8 T CA -0.620 61.511 62.100 0.052 0.000 0.970 8 T CB 1.688 70.582 68.868 0.043 0.000 0.976 8 T HN -0.106 nan 8.240 nan 0.000 0.441 9 M N 5.143 124.769 119.600 0.044 0.000 2.267 9 M HA 0.542 5.106 4.480 0.140 0.000 0.289 9 M C -2.792 173.563 176.300 0.091 0.000 1.043 9 M CA -1.950 53.384 55.300 0.055 0.000 0.928 9 M CB 2.179 34.802 32.600 0.038 0.000 1.613 9 M HN 0.217 nan 8.290 nan 0.000 0.450 10 P HA 0.604 nan 4.420 nan 0.000 0.282 10 P C -1.597 175.768 177.300 0.108 0.000 1.259 10 P CA -0.231 62.865 63.100 -0.007 0.000 0.826 10 P CB 0.789 32.461 31.700 -0.046 0.000 1.064 11 F N -1.217 118.732 119.950 -0.003 0.000 2.626 11 F HA 0.793 5.401 4.527 0.136 0.000 0.311 11 F C -0.571 175.234 175.800 0.008 0.000 1.088 11 F CA -1.377 56.624 58.000 0.000 0.000 0.949 11 F CB 1.697 40.696 39.000 -0.002 0.000 1.322 11 F HN 0.333 nan 8.300 nan 0.000 0.461 12 R N 2.819 123.451 120.500 0.220 0.000 2.795 12 R HA 0.834 5.258 4.340 0.140 0.000 0.275 12 R C -1.715 174.696 176.300 0.185 0.000 0.981 12 R CA -1.077 55.104 56.100 0.135 0.000 0.917 12 R CB 2.649 32.984 30.300 0.060 0.000 1.202 12 R HN 1.019 nan 8.270 nan 0.000 0.469 13 M N 1.939 121.632 119.600 0.154 0.000 2.446 13 M HA 0.402 4.966 4.480 0.140 0.000 0.294 13 M C -1.590 174.772 176.300 0.104 0.000 1.158 13 M CA -0.369 55.016 55.300 0.141 0.000 0.899 13 M CB 3.029 35.739 32.600 0.184 0.000 1.687 13 M HN 0.986 nan 8.290 nan 0.000 0.455 14 T N 2.167 116.771 114.554 0.085 0.000 2.861 14 T HA 0.694 5.128 4.350 0.140 0.000 0.287 14 T C -0.805 173.938 174.700 0.072 0.000 1.003 14 T CA -0.831 61.313 62.100 0.073 0.000 0.977 14 T CB 1.909 70.806 68.868 0.049 0.000 0.996 14 T HN 0.877 nan 8.240 nan 0.000 0.448 15 M N 2.241 121.891 119.600 0.084 0.000 2.326 15 M HA 0.538 5.102 4.480 0.140 0.000 0.292 15 M C -1.850 174.458 176.300 0.013 0.000 1.081 15 M CA -0.368 54.979 55.300 0.078 0.000 0.919 15 M CB 2.212 34.913 32.600 0.168 0.000 1.634 15 M HN 0.823 nan 8.290 nan 0.000 0.451 16 E N 2.476 122.628 120.200 -0.081 0.000 2.248 16 E HA 0.792 5.226 4.350 0.140 0.000 0.267 16 E C -0.858 175.517 176.600 -0.376 0.000 0.877 16 E CA -0.916 55.352 56.400 -0.221 0.000 0.759 16 E CB 2.668 32.291 29.700 -0.128 0.000 1.182 16 E HN 0.911 nan 8.360 nan 0.000 0.418 17 G N 0.699 109.037 108.800 -0.770 0.000 2.623 17 G HA2 0.542 4.585 3.960 0.140 0.000 0.290 17 G HA3 0.542 4.585 3.960 0.140 0.000 0.290 17 G C -1.241 173.359 174.900 -0.500 0.000 1.437 17 G CA -0.443 44.227 45.100 -0.717 0.000 0.798 17 G HN 0.287 nan 8.290 nan 0.000 0.488 18 T N 0.076 114.588 114.554 -0.070 0.000 2.879 18 T HA 0.581 5.015 4.350 0.140 0.000 0.290 18 T C -0.918 173.857 174.700 0.125 0.000 0.993 18 T CA -0.373 61.786 62.100 0.099 0.000 0.975 18 T CB 1.770 70.699 68.868 0.102 0.000 0.981 18 T HN 0.532 nan 8.240 nan 0.000 0.439 19 V N 4.086 124.099 119.914 0.164 0.000 2.443 19 V HA 0.385 4.589 4.120 0.140 0.000 0.293 19 V C 0.098 176.174 176.094 -0.029 0.000 1.021 19 V CA -1.004 61.250 62.300 -0.076 0.000 0.848 19 V CB 1.282 32.746 31.823 -0.599 0.000 0.998 19 V HN 0.992 nan 8.190 nan 0.000 0.424 20 N N 4.001 122.665 118.700 -0.061 0.000 2.721 20 N HA -0.216 4.608 4.740 0.140 0.000 0.249 20 N C 1.145 176.572 175.510 -0.139 0.000 1.072 20 N CA 1.934 54.958 53.050 -0.043 0.000 0.710 20 N CB -1.015 37.492 38.487 0.033 0.000 0.993 20 N HN 1.483 nan 8.380 nan 0.000 0.547 21 G N -2.136 106.551 108.800 -0.189 0.000 2.217 21 G HA2 -0.312 3.732 3.960 0.140 0.000 0.246 21 G HA3 -0.312 3.732 3.960 0.140 0.000 0.246 21 G C -0.264 174.319 174.900 -0.528 0.000 0.990 21 G CA 0.293 45.187 45.100 -0.342 0.000 0.627 21 G HN 0.639 nan 8.290 nan 0.000 0.522 22 H N 1.698 120.682 119.070 -0.143 0.000 2.723 22 H HA 0.343 4.983 4.556 0.140 0.000 0.294 22 H C 0.171 175.515 175.328 0.027 0.000 1.079 22 H CA -0.221 55.811 56.048 -0.027 0.000 1.411 22 H CB 0.315 30.204 29.762 0.212 0.000 1.439 22 H HN 0.409 nan 8.280 nan 0.000 0.474 23 H N 4.582 123.837 119.070 0.308 0.000 2.525 23 H HA 0.204 4.843 4.556 0.139 0.000 0.339 23 H C 0.190 175.713 175.328 0.324 0.000 1.109 23 H CA -0.182 55.992 56.048 0.209 0.000 1.352 23 H CB 0.873 30.683 29.762 0.081 0.000 1.461 23 H HN 0.548 nan 8.280 nan 0.000 0.533 24 F N -0.978 119.127 119.950 0.258 0.000 2.686 24 F HA 0.647 5.257 4.527 0.139 0.000 0.311 24 F C -1.524 174.364 175.800 0.147 0.000 1.128 24 F CA -1.165 56.946 58.000 0.185 0.000 0.946 24 F CB 1.725 40.840 39.000 0.192 0.000 1.336 24 F HN 0.178 nan 8.300 nan 0.000 0.457 25 K N 1.567 122.121 120.400 0.256 0.000 2.464 25 K HA 0.741 5.145 4.320 0.140 0.000 0.253 25 K C -1.902 174.860 176.600 0.271 0.000 0.933 25 K CA -0.683 55.696 56.287 0.152 0.000 0.801 25 K CB 2.401 34.943 32.500 0.071 0.000 1.271 25 K HN 0.860 nan 8.250 nan 0.000 0.430 26 C N 1.040 120.490 119.300 0.250 0.000 2.707 26 C HA 0.670 5.214 4.460 0.140 0.000 0.313 26 C C 0.091 175.173 174.990 0.152 0.000 1.209 26 C CA -0.658 58.497 59.018 0.228 0.000 1.635 26 C CB 1.694 29.624 27.740 0.316 0.000 2.206 26 C HN 0.928 nan 8.230 nan 0.000 0.485 27 T N -0.444 114.182 114.554 0.120 0.000 2.930 27 T HA 0.907 5.341 4.350 0.140 0.000 0.290 27 T C -0.345 174.413 174.700 0.097 0.000 1.052 27 T CA -0.410 61.747 62.100 0.095 0.000 1.017 27 T CB 2.000 70.905 68.868 0.061 0.000 1.137 27 T HN 1.250 nan 8.240 nan 0.000 0.511 28 G N 0.260 109.116 108.800 0.094 0.000 2.696 28 G HA2 0.630 4.674 3.960 0.140 0.000 0.295 28 G HA3 0.630 4.674 3.960 0.140 0.000 0.295 28 G C -1.905 173.021 174.900 0.042 0.000 1.398 28 G CA -0.959 44.196 45.100 0.092 0.000 0.920 28 G HN 0.813 nan 8.290 nan 0.000 0.492 29 K N 0.275 120.654 120.400 -0.035 0.000 2.513 29 K HA 0.690 5.094 4.320 0.140 0.000 0.251 29 K C -0.435 175.961 176.600 -0.341 0.000 0.939 29 K CA -0.591 55.599 56.287 -0.161 0.000 0.793 29 K CB 2.211 34.644 32.500 -0.112 0.000 1.241 29 K HN 0.964 nan 8.250 nan 0.000 0.431 30 G N 1.845 110.164 108.800 -0.801 0.000 2.721 30 G HA2 0.579 4.623 3.960 0.140 0.000 0.296 30 G HA3 0.579 4.623 3.960 0.140 0.000 0.296 30 G C -1.748 172.512 174.900 -1.067 0.000 1.383 30 G CA -0.759 43.712 45.100 -1.048 0.000 0.788 30 G HN 0.637 nan 8.290 nan 0.000 0.500 31 E N -1.742 118.124 120.200 -0.558 0.000 2.412 31 E HA 0.730 5.164 4.350 0.140 0.000 0.279 31 E C -0.418 176.242 176.600 0.101 0.000 0.984 31 E CA -0.991 55.307 56.400 -0.170 0.000 0.788 31 E CB 1.954 31.588 29.700 -0.110 0.000 1.277 31 E HN 1.267 nan 8.360 nan 0.000 0.455 32 G N 0.591 109.489 108.800 0.163 0.000 2.600 32 G HA2 0.278 4.322 3.960 0.140 0.000 0.293 32 G HA3 0.278 4.322 3.960 0.140 0.000 0.293 32 G C -1.588 173.356 174.900 0.074 0.000 1.408 32 G CA -0.895 44.286 45.100 0.136 0.000 0.782 32 G HN 0.404 nan 8.290 nan 0.000 0.482 33 N N 0.765 119.495 118.700 0.050 0.000 2.589 33 N HA 0.363 5.187 4.740 0.140 0.000 0.232 33 N C -1.702 173.795 175.510 -0.022 0.000 1.015 33 N CA -1.942 51.128 53.050 0.034 0.000 0.931 33 N CB 2.195 40.716 38.487 0.057 0.000 1.150 33 N HN -0.041 nan 8.380 nan 0.000 0.512 34 P HA -0.047 nan 4.420 nan 0.000 0.215 34 P C 0.757 177.853 177.300 -0.339 0.000 1.153 34 P CA 1.313 64.221 63.100 -0.319 0.000 0.853 34 P CB 0.055 31.402 31.700 -0.588 0.000 0.788 35 F N -0.665 119.296 119.950 0.019 0.000 2.615 35 F HA 0.030 4.562 4.527 0.008 0.000 0.297 35 F C 2.008 177.816 175.800 0.013 0.000 1.124 35 F CA 0.555 58.563 58.000 0.013 0.000 1.451 35 F CB -0.369 38.638 39.000 0.012 0.000 1.103 35 F HN -0.141 nan 8.300 nan 0.000 0.569 36 E N -0.044 120.244 120.200 0.147 0.000 2.472 36 E HA 0.153 4.587 4.350 0.140 0.000 0.196 36 E C 1.713 178.346 176.600 0.054 0.000 1.033 36 E CA 0.621 57.078 56.400 0.095 0.000 0.886 36 E CB -0.083 29.667 29.700 0.084 0.000 0.944 36 E HN 0.279 nan 8.360 nan 0.000 0.492 37 G N 2.527 111.345 108.800 0.029 0.000 2.246 37 G HA2 -0.268 3.776 3.960 0.140 0.000 0.273 37 G HA3 -0.268 3.776 3.960 0.140 0.000 0.273 37 G C 0.326 175.236 174.900 0.016 0.000 1.055 37 G CA 0.899 46.004 45.100 0.009 0.000 0.851 37 G HN 0.333 nan 8.290 nan 0.000 0.500 38 T N -2.693 111.876 114.554 0.026 0.000 2.887 38 T HA 0.802 5.236 4.350 0.140 0.000 0.288 38 T C -0.596 174.139 174.700 0.059 0.000 1.021 38 T CA 0.049 62.172 62.100 0.039 0.000 1.000 38 T CB 2.534 71.426 68.868 0.040 0.000 1.034 38 T HN 1.306 nan 8.240 nan 0.000 0.467 39 Q N 1.008 120.856 119.800 0.081 0.000 2.472 39 Q HA 0.619 5.043 4.340 0.140 0.000 0.281 39 Q C -2.129 173.958 176.000 0.145 0.000 0.997 39 Q CA -1.034 54.858 55.803 0.149 0.000 0.828 39 Q CB 2.114 30.975 28.738 0.205 0.000 1.443 39 Q HN 0.652 nan 8.270 nan 0.000 0.390 40 D N 2.208 122.700 120.400 0.154 0.000 2.732 40 D HA 0.626 5.350 4.640 0.140 0.000 0.229 40 D C -0.691 175.656 176.300 0.079 0.000 1.152 40 D CA -0.463 53.596 54.000 0.099 0.000 0.854 40 D CB 2.455 43.277 40.800 0.037 0.000 1.590 40 D HN 0.708 nan 8.370 nan 0.000 0.468 41 M N -1.181 118.464 119.600 0.075 0.000 2.644 41 M HA 0.519 5.083 4.480 0.140 0.000 0.273 41 M C -1.964 174.340 176.300 0.007 0.000 1.253 41 M CA -0.876 54.432 55.300 0.014 0.000 0.852 41 M CB 3.000 35.695 32.600 0.159 0.000 1.708 41 M HN -0.099 nan 8.290 nan 0.000 0.471 42 K N 1.654 122.037 120.400 -0.029 0.000 2.164 42 K HA 0.763 5.167 4.320 0.140 0.000 0.258 42 K C -1.550 175.048 176.600 -0.004 0.000 0.951 42 K CA -0.577 55.691 56.287 -0.032 0.000 0.844 42 K CB 2.139 34.608 32.500 -0.051 0.000 1.099 42 K HN 0.581 nan 8.250 nan 0.000 0.435 43 I N 1.406 121.957 120.570 -0.031 0.000 2.498 43 I HA 0.224 4.478 4.170 0.140 0.000 0.290 43 I C -0.481 175.602 176.117 -0.056 0.000 1.032 43 I CA -0.424 60.879 61.300 0.004 0.000 1.073 43 I CB 1.990 40.032 38.000 0.070 0.000 1.251 43 I HN 0.545 nan 8.210 nan 0.000 0.426 44 E N 5.292 125.493 120.200 0.002 0.000 2.210 44 E HA 0.523 4.957 4.350 0.140 0.000 0.266 44 E C -1.455 175.168 176.600 0.039 0.000 0.883 44 E CA -0.774 55.620 56.400 -0.010 0.000 0.761 44 E CB 1.941 31.637 29.700 -0.006 0.000 1.156 44 E HN 0.391 nan 8.360 nan 0.000 0.412 45 V N 7.262 127.188 119.914 0.020 0.000 2.387 45 V HA 0.060 4.264 4.120 0.140 0.000 0.260 45 V C 1.203 177.333 176.094 0.060 0.000 1.054 45 V CA 0.216 62.556 62.300 0.066 0.000 0.967 45 V CB 0.117 31.949 31.823 0.015 0.000 1.036 45 V HN 0.683 nan 8.190 nan 0.000 0.481 46 I N 0.948 121.571 120.570 0.089 0.000 3.645 46 I HA 0.432 4.686 4.170 0.140 0.000 0.300 46 I C 0.589 176.750 176.117 0.073 0.000 1.260 46 I CA 0.517 61.856 61.300 0.065 0.000 1.365 46 I CB 0.345 38.380 38.000 0.058 0.000 1.077 46 I HN 0.489 nan 8.210 nan 0.000 0.439 47 E N 0.768 121.034 120.200 0.110 0.000 2.331 47 E HA 0.487 4.921 4.350 0.140 0.000 0.275 47 E C -0.069 176.635 176.600 0.172 0.000 0.895 47 E CA -0.329 56.141 56.400 0.116 0.000 0.753 47 E CB 2.048 31.809 29.700 0.103 0.000 1.216 47 E HN 0.254 nan 8.360 nan 0.000 0.434 48 G N 1.705 110.596 108.800 0.151 0.000 2.136 48 G HA2 -0.224 3.820 3.960 0.140 0.000 0.242 48 G HA3 -0.224 3.820 3.960 0.140 0.000 0.242 48 G C 0.352 175.307 174.900 0.092 0.000 0.989 48 G CA -0.061 45.146 45.100 0.179 0.000 0.682 48 G HN 0.708 nan 8.290 nan 0.000 0.522 49 G N -0.003 108.825 108.800 0.046 0.000 2.462 49 G HA2 0.744 4.788 3.960 0.140 0.000 0.319 49 G HA3 0.744 4.788 3.960 0.140 0.000 0.319 49 G C -1.142 173.743 174.900 -0.025 0.000 1.171 49 G CA -0.505 44.582 45.100 -0.023 0.000 0.920 49 G HN 0.347 nan 8.290 nan 0.000 0.499 50 P HA 0.148 nan 4.420 nan 0.000 0.271 50 P C 0.083 177.279 177.300 -0.173 0.000 1.216 50 P CA -0.393 62.645 63.100 -0.103 0.000 0.776 50 P CB 0.991 32.635 31.700 -0.093 0.000 0.881 51 L N 5.182 126.245 121.223 -0.265 0.000 2.628 51 L HA -0.029 4.395 4.340 0.140 0.000 0.274 51 L C -1.002 175.566 176.870 -0.504 0.000 1.209 51 L CA -0.780 53.751 54.840 -0.514 0.000 0.930 51 L CB 0.143 41.780 42.059 -0.704 0.000 1.183 51 L HN 0.359 nan 8.230 nan 0.000 0.492 52 P HA 0.104 nan 4.420 nan 0.000 0.249 52 P C -0.835 176.352 177.300 -0.188 0.000 1.544 52 P CA 0.156 63.045 63.100 -0.351 0.000 0.932 52 P CB -0.266 31.131 31.700 -0.506 0.000 1.524 53 F N -3.262 116.583 119.950 -0.176 0.000 2.713 53 F HA 0.733 5.343 4.527 0.139 0.000 0.311 53 F C -1.005 174.745 175.800 -0.083 0.000 1.141 53 F CA -2.338 55.590 58.000 -0.120 0.000 0.939 53 F CB 0.330 39.258 39.000 -0.120 0.000 1.325 53 F HN -0.181 nan 8.300 nan 0.000 0.453 54 A N 1.550 124.495 122.820 0.208 0.000 2.522 54 A HA 0.220 4.624 4.320 0.140 0.000 0.256 54 A C 0.538 178.233 177.584 0.186 0.000 1.086 54 A CA -0.110 52.008 52.037 0.134 0.000 0.763 54 A CB -0.635 18.430 19.000 0.107 0.000 1.024 54 A HN 0.981 nan 8.150 nan 0.000 0.502 55 F N 2.086 122.012 119.950 -0.041 0.000 2.250 55 F HA -0.182 4.428 4.527 0.138 0.000 0.301 55 F C 1.501 177.323 175.800 0.037 0.000 1.077 55 F CA 2.199 60.176 58.000 -0.039 0.000 1.348 55 F CB 0.063 39.013 39.000 -0.085 0.000 1.040 55 F HN 0.704 nan 8.300 nan 0.000 0.509 56 D N 0.994 121.435 120.400 0.069 0.000 2.190 56 D HA -0.239 4.485 4.640 0.140 0.000 0.200 56 D C 2.304 178.546 176.300 -0.096 0.000 0.992 56 D CA 1.895 55.895 54.000 -0.000 0.000 0.854 56 D CB -0.589 40.239 40.800 0.048 0.000 0.936 56 D HN 0.609 nan 8.370 nan 0.000 0.462 57 I N -2.179 118.344 120.570 -0.080 0.000 2.756 57 I HA -0.112 4.142 4.170 0.140 0.000 0.262 57 I C 1.672 177.698 176.117 -0.152 0.000 1.225 57 I CA 0.907 62.151 61.300 -0.092 0.000 1.472 57 I CB -0.245 37.708 38.000 -0.079 0.000 1.094 57 I HN -0.101 nan 8.210 nan 0.000 0.454 58 L N 0.015 121.051 121.223 -0.313 0.000 2.585 58 L HA 0.173 4.597 4.340 0.140 0.000 0.226 58 L C 2.369 179.019 176.870 -0.367 0.000 1.113 58 L CA -0.010 54.610 54.840 -0.366 0.000 0.876 58 L CB -0.199 41.516 42.059 -0.573 0.000 1.072 58 L HN 0.118 nan 8.230 nan 0.000 0.468 59 S N 0.327 115.827 115.700 -0.333 0.000 2.359 59 S HA -0.181 4.373 4.470 0.140 0.000 0.224 59 S C 2.028 176.596 174.600 -0.053 0.000 1.035 59 S CA 2.181 60.297 58.200 -0.139 0.000 1.018 59 S CB -0.295 62.884 63.200 -0.035 0.000 0.876 59 S HN 0.628 nan 8.310 nan 0.000 0.448 60 T N -1.008 113.512 114.554 -0.057 0.000 3.160 60 T HA 0.169 4.603 4.350 0.140 0.000 0.257 60 T C 1.219 175.901 174.700 -0.030 0.000 1.147 60 T CA 0.730 62.810 62.100 -0.033 0.000 1.064 60 T CB -0.060 68.789 68.868 -0.031 0.000 0.949 60 T HN 0.186 nan 8.240 nan 0.000 0.526 61 S N -0.328 115.353 115.700 -0.032 0.000 2.540 61 S HA 0.304 4.858 4.470 0.140 0.000 0.222 61 S C 1.038 175.648 174.600 0.016 0.000 1.008 61 S CA -0.636 57.558 58.200 -0.010 0.000 0.939 61 S CB -0.090 63.111 63.200 0.002 0.000 0.865 61 S HN 0.588 nan 8.310 nan 0.000 0.499 62 C N 0.000 119.319 119.300 0.032 0.000 2.653 62 C HA 0.000 4.544 4.460 0.140 0.000 0.325 62 C CA 0.000 59.077 59.018 0.098 0.000 1.963 62 C CB 0.000 27.848 27.740 0.180 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568