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_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 0.000 177.030 176.870 0.266 0.000 1.165 5 L CA 0.000 54.933 54.840 0.155 0.000 0.813 5 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 6 T N -3.460 111.182 114.554 0.146 0.000 2.913 6 T HA 0.223 4.574 4.350 0.001 0.000 0.297 6 T C 0.696 175.503 174.700 0.180 0.000 1.029 6 T CA -0.551 61.641 62.100 0.154 0.000 1.104 6 T CB 1.322 70.241 68.868 0.086 0.000 0.964 6 T HN 0.701 nan 8.240 nan 0.000 0.532 7 E N 0.834 121.160 120.200 0.209 0.000 2.401 7 E HA -0.024 4.326 4.350 0.001 0.000 0.199 7 E C 0.054 176.725 176.600 0.119 0.000 1.023 7 E CA 0.695 57.233 56.400 0.230 0.000 0.859 7 E CB 0.085 29.897 29.700 0.187 0.000 0.780 7 E HN 0.645 nan 8.360 nan 0.000 0.523 8 T N 0.977 115.578 114.554 0.079 0.000 2.879 8 T HA 0.430 4.780 4.350 0.001 0.000 0.290 8 T C -0.436 174.289 174.700 0.041 0.000 0.993 8 T CA -0.613 61.517 62.100 0.051 0.000 0.975 8 T CB 1.562 70.455 68.868 0.042 0.000 0.981 8 T HN -0.115 nan 8.240 nan 0.000 0.439 9 M N 4.553 124.178 119.600 0.042 0.000 2.327 9 M HA 0.427 4.907 4.480 0.001 0.000 0.298 9 M C -2.716 173.635 176.300 0.086 0.000 1.065 9 M CA -2.440 52.892 55.300 0.053 0.000 0.916 9 M CB 2.463 35.087 32.600 0.038 0.000 1.630 9 M HN 0.297 nan 8.290 nan 0.000 0.442 10 P HA 0.635 nan 4.420 nan 0.000 0.282 10 P C -1.435 175.928 177.300 0.105 0.000 1.259 10 P CA -0.237 62.857 63.100 -0.010 0.000 0.826 10 P CB 0.843 32.517 31.700 -0.044 0.000 1.064 11 F N -1.027 118.922 119.950 -0.002 0.000 2.626 11 F HA 0.803 5.330 4.527 0.001 0.000 0.311 11 F C -0.560 175.245 175.800 0.008 0.000 1.088 11 F CA -1.394 56.606 58.000 0.000 0.000 0.949 11 F CB 1.721 40.720 39.000 -0.002 0.000 1.322 11 F HN 0.367 nan 8.300 nan 0.000 0.461 12 R N 3.058 123.694 120.500 0.228 0.000 2.795 12 R HA 0.822 5.162 4.340 0.001 0.000 0.275 12 R C -1.719 174.697 176.300 0.193 0.000 0.981 12 R CA -1.031 55.155 56.100 0.143 0.000 0.917 12 R CB 2.476 32.812 30.300 0.060 0.000 1.202 12 R HN 0.895 nan 8.270 nan 0.000 0.469 13 M N 2.249 121.944 119.600 0.159 0.000 2.446 13 M HA 0.384 4.865 4.480 0.001 0.000 0.294 13 M C -1.615 174.747 176.300 0.104 0.000 1.158 13 M CA -0.191 55.196 55.300 0.145 0.000 0.899 13 M CB 2.678 35.392 32.600 0.190 0.000 1.687 13 M HN 0.999 nan 8.290 nan 0.000 0.455 14 T N 2.400 117.005 114.554 0.084 0.000 2.876 14 T HA 0.756 5.107 4.350 0.001 0.000 0.289 14 T C -0.674 174.067 174.700 0.069 0.000 1.014 14 T CA -0.822 61.321 62.100 0.071 0.000 0.986 14 T CB 2.105 71.001 68.868 0.047 0.000 1.021 14 T HN 0.854 nan 8.240 nan 0.000 0.458 15 M N 2.915 122.561 119.600 0.077 0.000 2.324 15 M HA 0.501 4.981 4.480 0.001 0.000 0.288 15 M C -1.741 174.558 176.300 -0.002 0.000 1.097 15 M CA -0.442 54.900 55.300 0.070 0.000 0.928 15 M CB 2.208 34.906 32.600 0.163 0.000 1.648 15 M HN 1.000 nan 8.290 nan 0.000 0.460 16 E N 3.507 123.651 120.200 -0.094 0.000 2.293 16 E HA 0.898 5.248 4.350 0.001 0.000 0.270 16 E C -1.080 175.289 176.600 -0.384 0.000 0.879 16 E CA -1.056 55.202 56.400 -0.238 0.000 0.756 16 E CB 2.612 32.228 29.700 -0.139 0.000 1.208 16 E HN 0.835 nan 8.360 nan 0.000 0.428 17 G N 0.705 109.057 108.800 -0.747 0.000 2.608 17 G HA2 0.561 4.522 3.960 0.001 0.000 0.291 17 G HA3 0.561 4.522 3.960 0.001 0.000 0.291 17 G C -1.372 173.263 174.900 -0.443 0.000 1.425 17 G CA -0.676 44.029 45.100 -0.658 0.000 0.787 17 G HN 0.426 nan 8.290 nan 0.000 0.484 18 T N -0.016 114.514 114.554 -0.041 0.000 2.928 18 T HA 0.579 4.929 4.350 0.001 0.000 0.296 18 T C -1.000 173.777 174.700 0.128 0.000 1.000 18 T CA -0.360 61.812 62.100 0.120 0.000 0.989 18 T CB 1.774 70.711 68.868 0.115 0.000 1.005 18 T HN 0.575 nan 8.240 nan 0.000 0.442 19 V N 4.041 124.046 119.914 0.151 0.000 2.443 19 V HA 0.391 4.512 4.120 0.001 0.000 0.293 19 V C 0.098 176.160 176.094 -0.055 0.000 1.021 19 V CA -1.008 61.237 62.300 -0.092 0.000 0.848 19 V CB 1.324 32.783 31.823 -0.607 0.000 0.998 19 V HN 0.994 nan 8.190 nan 0.000 0.424 20 N N 3.974 122.625 118.700 -0.082 0.000 2.721 20 N HA -0.217 4.523 4.740 0.001 0.000 0.249 20 N C 1.156 176.558 175.510 -0.181 0.000 1.072 20 N CA 1.932 54.939 53.050 -0.072 0.000 0.710 20 N CB -1.005 37.485 38.487 0.005 0.000 0.993 20 N HN 1.491 nan 8.380 nan 0.000 0.547 21 G N -2.107 106.565 108.800 -0.213 0.000 2.217 21 G HA2 -0.317 3.644 3.960 0.001 0.000 0.246 21 G HA3 -0.317 3.644 3.960 0.001 0.000 0.246 21 G C -0.266 174.321 174.900 -0.522 0.000 0.990 21 G CA 0.319 45.205 45.100 -0.356 0.000 0.627 21 G HN 0.641 nan 8.290 nan 0.000 0.522 22 H N 1.664 120.653 119.070 -0.136 0.000 2.723 22 H HA 0.343 4.901 4.556 0.003 0.000 0.294 22 H C 0.200 175.561 175.328 0.055 0.000 1.079 22 H CA -0.254 55.785 56.048 -0.015 0.000 1.411 22 H CB 0.300 30.186 29.762 0.206 0.000 1.439 22 H HN 0.397 nan 8.280 nan 0.000 0.474 23 H N 4.605 123.863 119.070 0.314 0.000 2.525 23 H HA 0.193 4.749 4.556 -0.001 0.000 0.339 23 H C 0.230 175.762 175.328 0.340 0.000 1.109 23 H CA -0.128 56.054 56.048 0.223 0.000 1.352 23 H CB 0.802 30.619 29.762 0.091 0.000 1.461 23 H HN 0.555 nan 8.280 nan 0.000 0.533 24 F N -0.964 119.143 119.950 0.262 0.000 2.686 24 F HA 0.651 5.179 4.527 0.000 0.000 0.311 24 F C -1.570 174.318 175.800 0.148 0.000 1.128 24 F CA -1.167 56.946 58.000 0.188 0.000 0.946 24 F CB 1.714 40.832 39.000 0.197 0.000 1.336 24 F HN 0.182 nan 8.300 nan 0.000 0.457 25 K N 1.593 122.143 120.400 0.251 0.000 2.498 25 K HA 0.731 5.051 4.320 0.001 0.000 0.254 25 K C -1.929 174.827 176.600 0.260 0.000 0.933 25 K CA -0.670 55.702 56.287 0.142 0.000 0.806 25 K CB 2.382 34.919 32.500 0.062 0.000 1.301 25 K HN 0.855 nan 8.250 nan 0.000 0.432 26 C N 1.073 120.518 119.300 0.241 0.000 2.802 26 C HA 0.668 5.128 4.460 0.001 0.000 0.307 26 C C 0.078 175.158 174.990 0.150 0.000 1.222 26 C CA -0.690 58.463 59.018 0.224 0.000 1.580 26 C CB 1.699 29.627 27.740 0.313 0.000 2.119 26 C HN 0.924 nan 8.230 nan 0.000 0.479 27 T N -0.403 114.222 114.554 0.118 0.000 2.932 27 T HA 0.891 5.242 4.350 0.001 0.000 0.289 27 T C -0.309 174.450 174.700 0.097 0.000 1.039 27 T CA -0.389 61.767 62.100 0.093 0.000 1.024 27 T CB 1.971 70.875 68.868 0.060 0.000 1.090 27 T HN 1.221 nan 8.240 nan 0.000 0.496 28 G N 0.401 109.259 108.800 0.096 0.000 2.659 28 G HA2 0.643 4.603 3.960 0.001 0.000 0.296 28 G HA3 0.643 4.603 3.960 0.001 0.000 0.296 28 G C -1.838 173.089 174.900 0.045 0.000 1.369 28 G CA -0.964 44.194 45.100 0.096 0.000 0.937 28 G HN 0.814 nan 8.290 nan 0.000 0.485 29 K N 0.221 120.602 120.400 -0.032 0.000 2.535 29 K HA 0.676 4.996 4.320 0.001 0.000 0.251 29 K C -0.478 175.918 176.600 -0.340 0.000 0.942 29 K CA -0.606 55.586 56.287 -0.159 0.000 0.798 29 K CB 2.244 34.678 32.500 -0.110 0.000 1.267 29 K HN 0.948 nan 8.250 nan 0.000 0.434 30 G N 1.810 110.136 108.800 -0.790 0.000 2.687 30 G HA2 0.570 4.531 3.960 0.001 0.000 0.291 30 G HA3 0.570 4.531 3.960 0.001 0.000 0.291 30 G C -1.749 172.520 174.900 -1.052 0.000 1.420 30 G CA -0.719 43.751 45.100 -1.050 0.000 0.796 30 G HN 0.635 nan 8.290 nan 0.000 0.485 31 E N -1.722 118.147 120.200 -0.551 0.000 2.412 31 E HA 0.745 5.096 4.350 0.001 0.000 0.279 31 E C -0.411 176.241 176.600 0.087 0.000 0.984 31 E CA -0.908 55.386 56.400 -0.176 0.000 0.788 31 E CB 1.907 31.540 29.700 -0.112 0.000 1.277 31 E HN 1.332 nan 8.360 nan 0.000 0.455 32 G N 0.555 109.444 108.800 0.149 0.000 2.600 32 G HA2 0.354 4.315 3.960 0.001 0.000 0.293 32 G HA3 0.354 4.315 3.960 0.001 0.000 0.293 32 G C -1.621 173.322 174.900 0.072 0.000 1.408 32 G CA -1.004 44.173 45.100 0.128 0.000 0.782 32 G HN 0.356 nan 8.290 nan 0.000 0.482 33 N N 1.200 119.931 118.700 0.050 0.000 2.589 33 N HA 0.401 5.141 4.740 0.001 0.000 0.232 33 N C -1.772 173.727 175.510 -0.018 0.000 1.015 33 N CA -1.892 51.179 53.050 0.035 0.000 0.931 33 N CB 2.161 40.683 38.487 0.058 0.000 1.150 33 N HN 0.045 nan 8.380 nan 0.000 0.512 34 P HA -0.065 nan 4.420 nan 0.000 0.216 34 P C 0.751 177.853 177.300 -0.330 0.000 1.150 34 P CA 1.216 64.132 63.100 -0.306 0.000 0.837 34 P CB 0.122 31.486 31.700 -0.561 0.000 0.786 35 F N -0.644 119.318 119.950 0.019 0.000 2.512 35 F HA 0.025 4.552 4.527 0.001 0.000 0.296 35 F C 2.005 177.813 175.800 0.014 0.000 1.110 35 F CA 0.565 58.573 58.000 0.014 0.000 1.446 35 F CB -0.329 38.678 39.000 0.013 0.000 1.092 35 F HN -0.146 nan 8.300 nan 0.000 0.554 36 E N -0.065 120.225 120.200 0.150 0.000 2.472 36 E HA 0.154 4.504 4.350 0.001 0.000 0.196 36 E C 1.688 178.321 176.600 0.055 0.000 1.033 36 E CA 0.588 57.045 56.400 0.096 0.000 0.886 36 E CB -0.084 29.667 29.700 0.085 0.000 0.944 36 E HN 0.274 nan 8.360 nan 0.000 0.492 37 G N 2.501 111.320 108.800 0.031 0.000 2.246 37 G HA2 -0.270 3.690 3.960 0.001 0.000 0.273 37 G HA3 -0.270 3.690 3.960 0.001 0.000 0.273 37 G C 0.343 175.254 174.900 0.017 0.000 1.055 37 G CA 0.911 46.017 45.100 0.010 0.000 0.851 37 G HN 0.336 nan 8.290 nan 0.000 0.500 38 T N -2.743 111.827 114.554 0.028 0.000 2.887 38 T HA 0.808 5.158 4.350 0.001 0.000 0.288 38 T C -0.583 174.153 174.700 0.061 0.000 1.021 38 T CA 0.076 62.200 62.100 0.040 0.000 1.000 38 T CB 2.552 71.444 68.868 0.041 0.000 1.034 38 T HN 1.324 nan 8.240 nan 0.000 0.467 39 Q N 0.882 120.731 119.800 0.082 0.000 2.472 39 Q HA 0.623 4.963 4.340 0.001 0.000 0.281 39 Q C -2.146 173.940 176.000 0.144 0.000 0.997 39 Q CA -1.037 54.856 55.803 0.150 0.000 0.828 39 Q CB 2.068 30.934 28.738 0.214 0.000 1.443 39 Q HN 0.638 nan 8.270 nan 0.000 0.390 40 D N 2.013 122.504 120.400 0.152 0.000 2.732 40 D HA 0.616 5.257 4.640 0.001 0.000 0.229 40 D C -0.775 175.568 176.300 0.072 0.000 1.152 40 D CA -0.427 53.630 54.000 0.096 0.000 0.854 40 D CB 2.446 43.266 40.800 0.035 0.000 1.590 40 D HN 0.708 nan 8.370 nan 0.000 0.468 41 M N -1.079 118.565 119.600 0.073 0.000 2.578 41 M HA 0.518 4.998 4.480 0.001 0.000 0.276 41 M C -1.951 174.354 176.300 0.008 0.000 1.245 41 M CA -0.854 54.455 55.300 0.015 0.000 0.871 41 M CB 3.029 35.725 32.600 0.160 0.000 1.722 41 M HN -0.104 nan 8.290 nan 0.000 0.473 42 K N 1.814 122.197 120.400 -0.028 0.000 2.164 42 K HA 0.763 5.084 4.320 0.001 0.000 0.258 42 K C -1.530 175.069 176.600 -0.001 0.000 0.951 42 K CA -0.585 55.683 56.287 -0.031 0.000 0.844 42 K CB 2.104 34.575 32.500 -0.050 0.000 1.099 42 K HN 0.592 nan 8.250 nan 0.000 0.435 43 I N 1.367 121.921 120.570 -0.026 0.000 2.498 43 I HA 0.219 4.389 4.170 0.001 0.000 0.290 43 I C -0.502 175.587 176.117 -0.046 0.000 1.032 43 I CA -0.442 60.865 61.300 0.011 0.000 1.073 43 I CB 2.025 40.073 38.000 0.081 0.000 1.251 43 I HN 0.549 nan 8.210 nan 0.000 0.426 44 E N 5.314 125.519 120.200 0.007 0.000 2.176 44 E HA 0.522 4.873 4.350 0.001 0.000 0.267 44 E C -1.444 175.182 176.600 0.042 0.000 0.893 44 E CA -0.774 55.623 56.400 -0.006 0.000 0.761 44 E CB 1.873 31.571 29.700 -0.003 0.000 1.133 44 E HN 0.399 nan 8.360 nan 0.000 0.409 45 V N 7.335 127.263 119.914 0.023 0.000 2.387 45 V HA 0.052 4.173 4.120 0.001 0.000 0.260 45 V C 1.193 177.324 176.094 0.061 0.000 1.054 45 V CA 0.245 62.586 62.300 0.068 0.000 0.967 45 V CB 0.070 31.903 31.823 0.017 0.000 1.036 45 V HN 0.687 nan 8.190 nan 0.000 0.481 46 I N 0.964 121.588 120.570 0.089 0.000 3.645 46 I HA 0.434 4.605 4.170 0.001 0.000 0.300 46 I C 0.590 176.750 176.117 0.073 0.000 1.260 46 I CA 0.505 61.844 61.300 0.065 0.000 1.365 46 I CB 0.330 38.364 38.000 0.058 0.000 1.077 46 I HN 0.489 nan 8.210 nan 0.000 0.439 47 E N 0.766 121.032 120.200 0.110 0.000 2.331 47 E HA 0.486 4.836 4.350 0.001 0.000 0.275 47 E C -0.060 176.645 176.600 0.174 0.000 0.895 47 E CA -0.350 56.121 56.400 0.117 0.000 0.753 47 E CB 2.043 31.805 29.700 0.103 0.000 1.216 47 E HN 0.245 nan 8.360 nan 0.000 0.434 48 G N 1.686 110.577 108.800 0.152 0.000 2.143 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.248 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.248 48 G C 0.363 175.319 174.900 0.092 0.000 0.991 48 G CA -0.038 45.169 45.100 0.179 0.000 0.689 48 G HN 0.704 nan 8.290 nan 0.000 0.522 49 G N 0.039 108.867 108.800 0.047 0.000 2.477 49 G HA2 0.735 4.696 3.960 0.001 0.000 0.304 49 G HA3 0.735 4.696 3.960 0.001 0.000 0.304 49 G C -1.029 173.855 174.900 -0.026 0.000 1.175 49 G CA -0.438 44.650 45.100 -0.021 0.000 0.907 49 G HN 0.364 nan 8.290 nan 0.000 0.509 50 P HA 0.172 nan 4.420 nan 0.000 0.271 50 P C -0.008 177.189 177.300 -0.173 0.000 1.216 50 P CA -0.424 62.613 63.100 -0.104 0.000 0.776 50 P CB 1.047 32.691 31.700 -0.094 0.000 0.881 51 L N 4.802 125.866 121.223 -0.266 0.000 2.584 51 L HA -0.004 4.336 4.340 0.001 0.000 0.272 51 L C -0.927 175.649 176.870 -0.489 0.000 1.195 51 L CA -0.931 53.604 54.840 -0.508 0.000 0.920 51 L CB 0.121 41.743 42.059 -0.729 0.000 1.173 51 L HN 0.359 nan 8.230 nan 0.000 0.489 52 P HA 0.067 nan 4.420 nan 0.000 0.255 52 P C -0.787 176.425 177.300 -0.147 0.000 1.427 52 P CA 0.249 63.149 63.100 -0.334 0.000 0.863 52 P CB -0.306 31.061 31.700 -0.556 0.000 1.444 53 F N -3.338 116.512 119.950 -0.168 0.000 2.713 53 F HA 0.723 5.250 4.527 0.000 0.000 0.311 53 F C -1.015 174.740 175.800 -0.076 0.000 1.141 53 F CA -2.319 55.614 58.000 -0.112 0.000 0.939 53 F CB 0.350 39.285 39.000 -0.108 0.000 1.325 53 F HN -0.189 nan 8.300 nan 0.000 0.453 54 A N 1.652 124.593 122.820 0.201 0.000 2.545 54 A HA 0.210 4.531 4.320 0.001 0.000 0.253 54 A C 0.565 178.258 177.584 0.181 0.000 1.074 54 A CA -0.089 52.026 52.037 0.131 0.000 0.760 54 A CB -0.666 18.400 19.000 0.109 0.000 1.005 54 A HN 0.991 nan 8.150 nan 0.000 0.506 55 F N 2.199 122.118 119.950 -0.051 0.000 2.250 55 F HA -0.194 4.333 4.527 0.001 0.000 0.301 55 F C 1.529 177.351 175.800 0.036 0.000 1.077 55 F CA 2.241 60.212 58.000 -0.048 0.000 1.348 55 F CB 0.040 38.985 39.000 -0.091 0.000 1.040 55 F HN 0.709 nan 8.300 nan 0.000 0.509 56 D N 1.029 121.470 120.400 0.068 0.000 2.203 56 D HA -0.254 4.387 4.640 0.001 0.000 0.199 56 D C 2.305 178.546 176.300 -0.099 0.000 0.997 56 D CA 2.000 56.000 54.000 -0.001 0.000 0.863 56 D CB -0.628 40.202 40.800 0.050 0.000 0.928 56 D HN 0.615 nan 8.370 nan 0.000 0.458 57 I N -2.066 118.460 120.570 -0.073 0.000 2.756 57 I HA -0.126 4.044 4.170 0.001 0.000 0.262 57 I C 1.690 177.722 176.117 -0.143 0.000 1.225 57 I CA 0.941 62.191 61.300 -0.083 0.000 1.472 57 I CB -0.255 37.707 38.000 -0.064 0.000 1.094 57 I HN -0.090 nan 8.210 nan 0.000 0.454 58 L N 0.003 121.044 121.223 -0.303 0.000 2.585 58 L HA 0.162 4.502 4.340 0.001 0.000 0.226 58 L C 2.405 179.053 176.870 -0.370 0.000 1.113 58 L CA 0.014 54.640 54.840 -0.356 0.000 0.876 58 L CB -0.256 41.480 42.059 -0.539 0.000 1.072 58 L HN 0.118 nan 8.230 nan 0.000 0.468 59 S N 0.364 115.850 115.700 -0.357 0.000 2.370 59 S HA -0.189 4.282 4.470 0.001 0.000 0.226 59 S C 2.014 176.579 174.600 -0.058 0.000 1.033 59 S CA 2.192 60.300 58.200 -0.153 0.000 1.011 59 S CB -0.362 62.813 63.200 -0.041 0.000 0.852 59 S HN 0.631 nan 8.310 nan 0.000 0.457 60 T N -1.081 113.437 114.554 -0.060 0.000 3.163 60 T HA 0.174 4.524 4.350 0.001 0.000 0.260 60 T C 1.240 175.921 174.700 -0.032 0.000 1.156 60 T CA 0.741 62.820 62.100 -0.035 0.000 1.072 60 T CB -0.066 68.783 68.868 -0.032 0.000 0.937 60 T HN 0.172 nan 8.240 nan 0.000 0.528 61 S N -0.446 115.234 115.700 -0.034 0.000 2.540 61 S HA 0.315 4.786 4.470 0.001 0.000 0.222 61 S C 0.999 175.608 174.600 0.014 0.000 1.008 61 S CA -0.627 57.566 58.200 -0.010 0.000 0.939 61 S CB -0.024 63.178 63.200 0.002 0.000 0.865 61 S HN 0.598 nan 8.310 nan 0.000 0.499 62 C N 0.000 119.318 119.300 0.030 0.000 2.653 62 C HA 0.000 4.461 4.460 0.001 0.000 0.325 62 C CA 0.000 59.076 59.018 0.097 0.000 1.963 62 C CB 0.000 27.845 27.740 0.174 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568