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_S 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 0.000 176.976 176.870 0.177 0.000 1.165 5 L CA 0.000 54.909 54.840 0.115 0.000 0.813 5 L CB 0.000 42.105 42.059 0.077 0.000 0.961 6 T N -3.563 111.078 114.554 0.146 0.000 2.952 6 T HA 0.333 4.682 4.350 -0.001 0.000 0.286 6 T C 0.641 175.467 174.700 0.210 0.000 1.024 6 T CA -0.656 61.538 62.100 0.156 0.000 1.029 6 T CB 2.348 71.271 68.868 0.092 0.000 1.094 6 T HN 0.756 nan 8.240 nan 0.000 0.515 7 E N 0.335 120.652 120.200 0.196 0.000 2.209 7 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 7 E C -0.104 176.590 176.600 0.157 0.000 0.993 7 E CA 0.807 57.340 56.400 0.220 0.000 0.819 7 E CB 0.117 29.894 29.700 0.129 0.000 0.745 7 E HN 0.688 nan 8.360 nan 0.000 0.477 8 T N 0.504 115.122 114.554 0.106 0.000 2.840 8 T HA 0.439 4.789 4.350 -0.001 0.000 0.287 8 T C -0.951 173.790 174.700 0.068 0.000 0.991 8 T CA -0.564 61.582 62.100 0.077 0.000 0.964 8 T CB 1.390 70.290 68.868 0.054 0.000 0.954 8 T HN -0.053 nan 8.240 nan 0.000 0.438 9 M N 6.036 125.679 119.600 0.072 0.000 2.253 9 M HA 0.524 5.004 4.480 -0.001 0.000 0.314 9 M C -2.642 173.719 176.300 0.103 0.000 1.019 9 M CA -2.142 53.206 55.300 0.080 0.000 0.932 9 M CB 1.955 34.599 32.600 0.073 0.000 1.606 9 M HN 0.203 nan 8.290 nan 0.000 0.430 10 P HA 0.579 nan 4.420 nan 0.000 0.284 10 P C -1.616 175.742 177.300 0.097 0.000 1.258 10 P CA -0.275 62.816 63.100 -0.015 0.000 0.824 10 P CB 0.753 32.426 31.700 -0.045 0.000 1.038 11 F N -0.847 119.106 119.950 0.005 0.000 2.613 11 F HA 0.789 5.315 4.527 -0.000 0.000 0.310 11 F C -0.526 175.282 175.800 0.013 0.000 1.085 11 F CA -1.363 56.641 58.000 0.007 0.000 0.945 11 F CB 1.765 40.767 39.000 0.004 0.000 1.298 11 F HN 0.336 nan 8.300 nan 0.000 0.455 12 R N 3.439 124.069 120.500 0.217 0.000 2.807 12 R HA 0.823 5.162 4.340 -0.001 0.000 0.276 12 R C -1.649 174.762 176.300 0.185 0.000 0.979 12 R CA -1.068 55.115 56.100 0.139 0.000 0.928 12 R CB 2.606 32.943 30.300 0.062 0.000 1.191 12 R HN 0.985 nan 8.270 nan 0.000 0.471 13 M N 2.187 121.880 119.600 0.156 0.000 2.457 13 M HA 0.375 4.854 4.480 -0.001 0.000 0.300 13 M C -1.598 174.764 176.300 0.103 0.000 1.141 13 M CA -0.309 55.075 55.300 0.141 0.000 0.901 13 M CB 2.882 35.590 32.600 0.180 0.000 1.687 13 M HN 0.981 nan 8.290 nan 0.000 0.449 14 T N 2.462 117.065 114.554 0.082 0.000 2.841 14 T HA 0.713 5.062 4.350 -0.001 0.000 0.283 14 T C -0.784 173.955 174.700 0.064 0.000 1.000 14 T CA -0.776 61.366 62.100 0.070 0.000 0.977 14 T CB 1.905 70.802 68.868 0.048 0.000 0.979 14 T HN 0.869 nan 8.240 nan 0.000 0.446 15 M N 3.070 122.714 119.600 0.073 0.000 2.326 15 M HA 0.504 4.984 4.480 -0.001 0.000 0.292 15 M C -1.566 174.721 176.300 -0.022 0.000 1.081 15 M CA -0.421 54.912 55.300 0.055 0.000 0.919 15 M CB 2.111 34.795 32.600 0.140 0.000 1.634 15 M HN 0.982 nan 8.290 nan 0.000 0.451 16 E N 3.654 123.771 120.200 -0.139 0.000 2.314 16 E HA 0.896 5.246 4.350 -0.001 0.000 0.272 16 E C -1.122 175.146 176.600 -0.554 0.000 0.884 16 E CA -0.971 55.236 56.400 -0.321 0.000 0.753 16 E CB 2.528 32.149 29.700 -0.133 0.000 1.213 16 E HN 0.817 nan 8.360 nan 0.000 0.432 17 G N 0.819 108.973 108.800 -1.075 0.000 2.488 17 G HA2 0.527 4.487 3.960 -0.001 0.000 0.301 17 G HA3 0.527 4.487 3.960 -0.001 0.000 0.301 17 G C -1.365 172.958 174.900 -0.962 0.000 1.339 17 G CA -0.642 43.901 45.100 -0.928 0.000 0.803 17 G HN 0.465 nan 8.290 nan 0.000 0.482 18 T N -0.127 114.208 114.554 -0.364 0.000 2.881 18 T HA 0.612 4.961 4.350 -0.001 0.000 0.290 18 T C -1.022 173.715 174.700 0.062 0.000 1.000 18 T CA -0.384 61.660 62.100 -0.094 0.000 0.978 18 T CB 1.838 70.645 68.868 -0.102 0.000 0.997 18 T HN 0.654 nan 8.240 nan 0.000 0.443 19 V N 3.876 123.867 119.914 0.129 0.000 2.482 19 V HA 0.389 4.509 4.120 -0.001 0.000 0.295 19 V C 0.038 176.100 176.094 -0.054 0.000 1.026 19 V CA -1.029 61.195 62.300 -0.126 0.000 0.856 19 V CB 1.344 32.739 31.823 -0.713 0.000 1.001 19 V HN 0.992 nan 8.190 nan 0.000 0.424 20 N N 3.849 122.518 118.700 -0.052 0.000 2.721 20 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 20 N C 1.142 176.694 175.510 0.069 0.000 1.072 20 N CA 1.964 55.014 53.050 0.001 0.000 0.710 20 N CB -1.003 37.476 38.487 -0.012 0.000 0.993 20 N HN 1.531 nan 8.380 nan 0.000 0.547 21 G N -1.758 107.091 108.800 0.082 0.000 2.175 21 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.244 21 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.244 21 G C -0.157 174.849 174.900 0.176 0.000 0.982 21 G CA 0.469 45.633 45.100 0.107 0.000 0.641 21 G HN 0.866 nan 8.290 nan 0.000 0.527 22 H N 0.187 119.349 119.070 0.153 0.000 2.594 22 H HA 0.639 5.195 4.556 -0.001 0.000 0.304 22 H C 0.249 175.783 175.328 0.342 0.000 1.068 22 H CA -0.467 55.730 56.048 0.248 0.000 1.308 22 H CB 0.263 30.208 29.762 0.304 0.000 1.409 22 H HN 0.437 nan 8.280 nan 0.000 0.460 23 H N 4.946 123.887 119.070 -0.214 0.000 2.582 23 H HA 0.362 4.918 4.556 -0.001 0.000 0.345 23 H C -0.868 174.419 175.328 -0.069 0.000 1.104 23 H CA -0.037 55.944 56.048 -0.111 0.000 1.390 23 H CB 0.360 30.044 29.762 -0.130 0.000 1.461 23 H HN 0.564 nan 8.280 nan 0.000 0.551 24 F N 0.649 120.632 119.950 0.055 0.000 2.668 24 F HA 0.592 5.119 4.527 -0.001 0.000 0.309 24 F C -1.935 173.965 175.800 0.167 0.000 1.117 24 F CA -1.223 56.883 58.000 0.176 0.000 0.951 24 F CB 1.436 40.606 39.000 0.282 0.000 1.323 24 F HN 0.290 nan 8.300 nan 0.000 0.451 25 K N 1.742 122.304 120.400 0.270 0.000 2.422 25 K HA 0.742 5.062 4.320 -0.001 0.000 0.251 25 K C -1.849 174.916 176.600 0.275 0.000 0.933 25 K CA -0.712 55.667 56.287 0.154 0.000 0.798 25 K CB 2.381 34.945 32.500 0.107 0.000 1.238 25 K HN 0.845 nan 8.250 nan 0.000 0.428 26 C N 1.028 120.474 119.300 0.242 0.000 2.802 26 C HA 0.673 5.133 4.460 -0.001 0.000 0.307 26 C C -0.077 175.009 174.990 0.159 0.000 1.222 26 C CA -0.570 58.592 59.018 0.240 0.000 1.580 26 C CB 1.800 29.741 27.740 0.336 0.000 2.119 26 C HN 0.927 nan 8.230 nan 0.000 0.479 27 T N -0.340 114.293 114.554 0.132 0.000 2.907 27 T HA 0.889 5.239 4.350 -0.001 0.000 0.292 27 T C -0.402 174.362 174.700 0.106 0.000 1.043 27 T CA -0.423 61.739 62.100 0.103 0.000 1.003 27 T CB 1.994 70.904 68.868 0.070 0.000 1.084 27 T HN 1.198 nan 8.240 nan 0.000 0.483 28 G N 0.379 109.241 108.800 0.104 0.000 2.659 28 G HA2 0.655 4.615 3.960 -0.001 0.000 0.296 28 G HA3 0.655 4.615 3.960 -0.001 0.000 0.296 28 G C -1.862 173.074 174.900 0.060 0.000 1.369 28 G CA -1.010 44.154 45.100 0.106 0.000 0.937 28 G HN 0.832 nan 8.290 nan 0.000 0.485 29 K N -0.014 120.380 120.400 -0.011 0.000 2.501 29 K HA 0.725 5.045 4.320 -0.001 0.000 0.252 29 K C -0.249 176.155 176.600 -0.327 0.000 0.934 29 K CA -0.476 55.727 56.287 -0.140 0.000 0.797 29 K CB 2.328 34.765 32.500 -0.105 0.000 1.270 29 K HN 0.999 nan 8.250 nan 0.000 0.431 30 G N 1.563 109.886 108.800 -0.795 0.000 2.682 30 G HA2 0.555 4.514 3.960 -0.001 0.000 0.303 30 G HA3 0.555 4.514 3.960 -0.001 0.000 0.303 30 G C -1.806 172.410 174.900 -1.140 0.000 1.341 30 G CA -0.774 43.668 45.100 -1.096 0.000 0.784 30 G HN 0.631 nan 8.290 nan 0.000 0.497 31 E N -1.731 118.084 120.200 -0.641 0.000 2.407 31 E HA 0.705 5.055 4.350 -0.001 0.000 0.279 31 E C -0.495 176.177 176.600 0.121 0.000 1.012 31 E CA -0.990 55.302 56.400 -0.179 0.000 0.800 31 E CB 2.001 31.633 29.700 -0.113 0.000 1.276 31 E HN 1.429 nan 8.360 nan 0.000 0.452 32 G N 0.618 109.519 108.800 0.169 0.000 2.559 32 G HA2 0.278 4.238 3.960 -0.001 0.000 0.291 32 G HA3 0.278 4.238 3.960 -0.001 0.000 0.291 32 G C -1.723 173.230 174.900 0.089 0.000 1.424 32 G CA -0.905 44.282 45.100 0.145 0.000 0.786 32 G HN 0.391 nan 8.290 nan 0.000 0.485 33 N N 0.695 119.435 118.700 0.066 0.000 2.485 33 N HA 0.405 5.144 4.740 -0.001 0.000 0.243 33 N C -1.602 173.907 175.510 -0.002 0.000 0.987 33 N CA -2.206 50.880 53.050 0.061 0.000 0.940 33 N CB 2.162 40.698 38.487 0.082 0.000 1.122 33 N HN -0.020 nan 8.380 nan 0.000 0.509 34 P HA -0.042 nan 4.420 nan 0.000 0.218 34 P C 0.509 177.549 177.300 -0.433 0.000 1.148 34 P CA 1.318 64.199 63.100 -0.365 0.000 0.822 34 P CB 0.067 31.367 31.700 -0.667 0.000 0.784 35 F N -1.247 118.715 119.950 0.020 0.000 2.698 35 F HA 0.118 4.645 4.527 -0.000 0.000 0.295 35 F C 2.152 177.960 175.800 0.014 0.000 1.124 35 F CA 0.473 58.482 58.000 0.014 0.000 1.426 35 F CB -0.194 38.814 39.000 0.013 0.000 1.120 35 F HN -0.162 nan 8.300 nan 0.000 0.583 36 E N 0.017 120.305 120.200 0.146 0.000 2.452 36 E HA 0.142 4.492 4.350 -0.001 0.000 0.197 36 E C 1.619 178.248 176.600 0.049 0.000 1.022 36 E CA 0.671 57.126 56.400 0.092 0.000 0.890 36 E CB 0.218 29.968 29.700 0.083 0.000 0.918 36 E HN 0.324 nan 8.360 nan 0.000 0.496 37 G N 2.561 111.374 108.800 0.021 0.000 2.198 37 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 37 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 37 G C 0.370 175.276 174.900 0.010 0.000 1.042 37 G CA 0.854 45.953 45.100 -0.002 0.000 0.791 37 G HN 0.297 nan 8.290 nan 0.000 0.502 38 T N -2.555 112.013 114.554 0.024 0.000 2.912 38 T HA 0.811 5.160 4.350 -0.001 0.000 0.288 38 T C -0.555 174.182 174.700 0.062 0.000 1.030 38 T CA 0.086 62.210 62.100 0.039 0.000 1.020 38 T CB 2.526 71.420 68.868 0.043 0.000 1.056 38 T HN 1.344 nan 8.240 nan 0.000 0.480 39 Q N 0.697 120.547 119.800 0.083 0.000 2.527 39 Q HA 0.649 4.988 4.340 -0.001 0.000 0.280 39 Q C -2.304 173.785 176.000 0.148 0.000 0.977 39 Q CA -0.981 54.913 55.803 0.152 0.000 0.837 39 Q CB 1.661 30.523 28.738 0.207 0.000 1.454 39 Q HN 0.646 nan 8.270 nan 0.000 0.387 40 D N 1.643 122.139 120.400 0.160 0.000 2.645 40 D HA 0.732 5.371 4.640 -0.001 0.000 0.228 40 D C -0.787 175.573 176.300 0.101 0.000 1.148 40 D CA -0.612 53.455 54.000 0.112 0.000 0.860 40 D CB 2.288 43.116 40.800 0.046 0.000 1.548 40 D HN 0.702 nan 8.370 nan 0.000 0.460 41 M N -1.438 118.217 119.600 0.092 0.000 2.578 41 M HA 0.548 5.027 4.480 -0.001 0.000 0.276 41 M C -1.966 174.349 176.300 0.025 0.000 1.245 41 M CA -0.882 54.440 55.300 0.037 0.000 0.871 41 M CB 2.346 35.074 32.600 0.213 0.000 1.722 41 M HN -0.000 nan 8.290 nan 0.000 0.473 42 K N 1.776 122.168 120.400 -0.012 0.000 2.159 42 K HA 0.745 5.064 4.320 -0.001 0.000 0.266 42 K C -1.582 175.027 176.600 0.013 0.000 0.975 42 K CA -0.535 55.741 56.287 -0.017 0.000 0.865 42 K CB 1.908 34.385 32.500 -0.039 0.000 1.087 42 K HN 0.588 nan 8.250 nan 0.000 0.446 43 I N 1.762 122.322 120.570 -0.015 0.000 2.436 43 I HA 0.231 4.400 4.170 -0.001 0.000 0.289 43 I C -0.445 175.649 176.117 -0.039 0.000 1.010 43 I CA -0.447 60.865 61.300 0.020 0.000 1.098 43 I CB 1.937 39.994 38.000 0.094 0.000 1.266 43 I HN 0.538 nan 8.210 nan 0.000 0.434 44 E N 5.404 125.616 120.200 0.020 0.000 2.187 44 E HA 0.536 4.886 4.350 -0.001 0.000 0.268 44 E C -1.455 175.183 176.600 0.064 0.000 0.896 44 E CA -0.791 55.614 56.400 0.009 0.000 0.766 44 E CB 1.816 31.522 29.700 0.010 0.000 1.142 44 E HN 0.400 nan 8.360 nan 0.000 0.408 45 V N 7.385 127.329 119.914 0.050 0.000 2.387 45 V HA 0.066 4.186 4.120 -0.001 0.000 0.260 45 V C 1.197 177.348 176.094 0.094 0.000 1.054 45 V CA 0.149 62.513 62.300 0.106 0.000 0.967 45 V CB -0.045 31.820 31.823 0.070 0.000 1.036 45 V HN 0.706 nan 8.190 nan 0.000 0.481 46 I N 0.852 121.492 120.570 0.116 0.000 3.228 46 I HA 0.398 4.568 4.170 -0.001 0.000 0.279 46 I C 0.609 176.783 176.117 0.095 0.000 1.221 46 I CA 0.603 61.955 61.300 0.087 0.000 1.458 46 I CB 0.306 38.349 38.000 0.073 0.000 1.105 46 I HN 0.483 nan 8.210 nan 0.000 0.445 47 E N 0.791 121.075 120.200 0.139 0.000 2.331 47 E HA 0.483 4.833 4.350 -0.001 0.000 0.275 47 E C -0.002 176.731 176.600 0.222 0.000 0.895 47 E CA -0.315 56.170 56.400 0.142 0.000 0.753 47 E CB 2.042 31.812 29.700 0.117 0.000 1.216 47 E HN 0.255 nan 8.360 nan 0.000 0.434 48 G N 1.795 110.714 108.800 0.198 0.000 2.143 48 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.249 48 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.249 48 G C 0.418 175.545 174.900 0.379 0.000 0.981 48 G CA -0.104 45.183 45.100 0.311 0.000 0.665 48 G HN 0.717 nan 8.290 nan 0.000 0.528 49 G N 0.245 109.160 108.800 0.190 0.000 2.476 49 G HA2 0.683 4.642 3.960 -0.001 0.000 0.286 49 G HA3 0.683 4.642 3.960 -0.001 0.000 0.286 49 G C -1.159 173.774 174.900 0.055 0.000 1.177 49 G CA -0.398 44.751 45.100 0.082 0.000 0.870 49 G HN 0.351 nan 8.290 nan 0.000 0.528 50 P HA 0.199 nan 4.420 nan 0.000 0.276 50 P C 0.111 177.320 177.300 -0.151 0.000 1.230 50 P CA -0.477 62.583 63.100 -0.066 0.000 0.776 50 P CB 1.092 32.751 31.700 -0.069 0.000 0.888 51 L N 5.534 126.610 121.223 -0.246 0.000 2.667 51 L HA -0.045 4.295 4.340 -0.001 0.000 0.278 51 L C -0.986 175.565 176.870 -0.532 0.000 1.217 51 L CA -0.735 53.785 54.840 -0.533 0.000 0.935 51 L CB 0.009 41.620 42.059 -0.747 0.000 1.193 51 L HN 0.353 nan 8.230 nan 0.000 0.493 52 P HA 0.088 nan 4.420 nan 0.000 0.253 52 P C -0.773 176.469 177.300 -0.096 0.000 1.459 52 P CA 0.181 63.105 63.100 -0.294 0.000 0.908 52 P CB -0.269 31.255 31.700 -0.295 0.000 1.470 53 F N -3.028 116.822 119.950 -0.167 0.000 2.686 53 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 53 F C -0.876 174.875 175.800 -0.081 0.000 1.128 53 F CA -2.343 55.589 58.000 -0.114 0.000 0.946 53 F CB 0.424 39.351 39.000 -0.122 0.000 1.336 53 F HN -0.196 nan 8.300 nan 0.000 0.457 54 A N 1.630 124.564 122.820 0.190 0.000 2.522 54 A HA 0.200 4.520 4.320 -0.001 0.000 0.256 54 A C 0.539 178.223 177.584 0.167 0.000 1.086 54 A CA -0.164 51.945 52.037 0.120 0.000 0.763 54 A CB -0.736 18.323 19.000 0.099 0.000 1.024 54 A HN 0.970 nan 8.150 nan 0.000 0.502 55 F N 2.193 122.109 119.950 -0.057 0.000 2.250 55 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 55 F C 1.472 177.290 175.800 0.030 0.000 1.077 55 F CA 2.172 60.141 58.000 -0.052 0.000 1.348 55 F CB 0.077 39.021 39.000 -0.094 0.000 1.040 55 F HN 0.698 nan 8.300 nan 0.000 0.509 56 D N 1.006 121.444 120.400 0.065 0.000 2.228 56 D HA -0.233 4.406 4.640 -0.001 0.000 0.203 56 D C 2.271 178.512 176.300 -0.098 0.000 0.988 56 D CA 1.889 55.888 54.000 -0.002 0.000 0.864 56 D CB -0.559 40.270 40.800 0.047 0.000 0.928 56 D HN 0.614 nan 8.370 nan 0.000 0.469 57 I N -2.295 118.225 120.570 -0.084 0.000 3.001 57 I HA -0.091 4.078 4.170 -0.001 0.000 0.268 57 I C 1.672 177.698 176.117 -0.151 0.000 1.267 57 I CA 0.841 62.085 61.300 -0.092 0.000 1.472 57 I CB -0.207 37.749 38.000 -0.073 0.000 1.089 57 I HN -0.108 nan 8.210 nan 0.000 0.468 58 L N -0.083 120.955 121.223 -0.308 0.000 2.590 58 L HA 0.173 4.513 4.340 -0.001 0.000 0.227 58 L C 2.399 179.059 176.870 -0.349 0.000 1.099 58 L CA 0.018 54.646 54.840 -0.353 0.000 0.872 58 L CB -0.173 41.564 42.059 -0.538 0.000 1.088 58 L HN 0.111 nan 8.230 nan 0.000 0.479 59 S N 0.320 115.822 115.700 -0.331 0.000 2.365 59 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 59 S C 2.006 176.574 174.600 -0.054 0.000 1.039 59 S CA 2.248 60.367 58.200 -0.134 0.000 1.033 59 S CB -0.351 62.828 63.200 -0.035 0.000 0.887 59 S HN 0.635 nan 8.310 nan 0.000 0.447 60 T N -1.135 113.383 114.554 -0.060 0.000 3.160 60 T HA 0.183 4.533 4.350 -0.001 0.000 0.257 60 T C 1.257 175.934 174.700 -0.038 0.000 1.147 60 T CA 0.732 62.809 62.100 -0.040 0.000 1.064 60 T CB -0.045 68.800 68.868 -0.037 0.000 0.949 60 T HN 0.187 nan 8.240 nan 0.000 0.526 61 S N -0.409 115.267 115.700 -0.040 0.000 2.512 61 S HA 0.302 4.771 4.470 -0.001 0.000 0.216 61 S C 1.092 175.693 174.600 0.002 0.000 1.006 61 S CA -0.617 57.570 58.200 -0.021 0.000 0.915 61 S CB -0.075 63.118 63.200 -0.011 0.000 0.824 61 S HN 0.591 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.310 119.300 0.017 0.000 2.653 62 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 62 C CA 0.000 59.068 59.018 0.083 0.000 1.963 62 C CB 0.000 27.833 27.740 0.155 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568