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_M 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 0.000 176.983 176.870 0.188 0.000 1.165 5 L CA 0.000 54.913 54.840 0.121 0.000 0.813 5 L CB 0.000 42.104 42.059 0.076 0.000 0.961 6 T N -3.968 110.680 114.554 0.157 0.000 2.949 6 T HA 0.369 4.719 4.350 0.001 0.000 0.287 6 T C 0.484 175.318 174.700 0.222 0.000 1.034 6 T CA -0.641 61.562 62.100 0.172 0.000 1.018 6 T CB 2.390 71.318 68.868 0.100 0.000 1.135 6 T HN 0.752 nan 8.240 nan 0.000 0.532 7 E N 0.027 120.350 120.200 0.206 0.000 2.274 7 E HA 0.006 4.356 4.350 0.001 0.000 0.194 7 E C -0.174 176.510 176.600 0.140 0.000 0.996 7 E CA 0.598 57.133 56.400 0.225 0.000 0.840 7 E CB 0.133 29.929 29.700 0.161 0.000 0.772 7 E HN 0.693 nan 8.360 nan 0.000 0.491 8 T N 1.432 116.046 114.554 0.099 0.000 2.912 8 T HA 0.313 4.663 4.350 0.001 0.000 0.326 8 T C -0.444 174.296 174.700 0.067 0.000 1.080 8 T CA -0.505 61.639 62.100 0.072 0.000 1.000 8 T CB 0.984 69.882 68.868 0.049 0.000 1.008 8 T HN -0.045 nan 8.240 nan 0.000 0.473 9 M N 5.658 125.304 119.600 0.077 0.000 2.129 9 M HA 0.380 4.860 4.480 0.001 0.000 0.348 9 M C -2.398 173.969 176.300 0.111 0.000 1.116 9 M CA -2.974 52.377 55.300 0.086 0.000 1.022 9 M CB 1.471 34.117 32.600 0.078 0.000 1.599 9 M HN 0.246 nan 8.290 nan 0.000 0.449 10 P HA 0.497 nan 4.420 nan 0.000 0.281 10 P C -1.353 176.006 177.300 0.099 0.000 1.249 10 P CA -0.180 62.911 63.100 -0.015 0.000 0.810 10 P CB 0.634 32.309 31.700 -0.042 0.000 1.008 11 F N -0.878 119.074 119.950 0.003 0.000 2.626 11 F HA 0.788 5.315 4.527 0.000 0.000 0.311 11 F C -0.507 175.299 175.800 0.010 0.000 1.088 11 F CA -1.404 56.599 58.000 0.004 0.000 0.949 11 F CB 1.727 40.727 39.000 0.001 0.000 1.322 11 F HN 0.329 nan 8.300 nan 0.000 0.461 12 R N 2.913 123.548 120.500 0.226 0.000 2.795 12 R HA 0.807 5.148 4.340 0.001 0.000 0.275 12 R C -1.744 174.666 176.300 0.182 0.000 0.981 12 R CA -1.081 55.104 56.100 0.141 0.000 0.917 12 R CB 2.623 32.958 30.300 0.059 0.000 1.202 12 R HN 0.988 nan 8.270 nan 0.000 0.469 13 M N 2.104 121.796 119.600 0.153 0.000 2.457 13 M HA 0.398 4.878 4.480 0.001 0.000 0.300 13 M C -1.517 174.841 176.300 0.097 0.000 1.141 13 M CA -0.377 55.005 55.300 0.137 0.000 0.901 13 M CB 2.946 35.652 32.600 0.176 0.000 1.687 13 M HN 0.994 nan 8.290 nan 0.000 0.449 14 T N 2.188 116.788 114.554 0.076 0.000 2.876 14 T HA 0.705 5.055 4.350 0.001 0.000 0.289 14 T C -0.795 173.937 174.700 0.054 0.000 1.014 14 T CA -0.844 61.293 62.100 0.062 0.000 0.986 14 T CB 1.998 70.891 68.868 0.042 0.000 1.021 14 T HN 0.872 nan 8.240 nan 0.000 0.458 15 M N 2.278 121.911 119.600 0.055 0.000 2.326 15 M HA 0.571 5.051 4.480 0.001 0.000 0.292 15 M C -1.788 174.470 176.300 -0.069 0.000 1.081 15 M CA -0.374 54.947 55.300 0.034 0.000 0.919 15 M CB 2.258 34.937 32.600 0.131 0.000 1.634 15 M HN 0.965 nan 8.290 nan 0.000 0.451 16 E N 2.964 123.056 120.200 -0.181 0.000 2.292 16 E HA 0.795 5.145 4.350 0.001 0.000 0.272 16 E C -1.440 174.835 176.600 -0.541 0.000 0.881 16 E CA -0.644 55.516 56.400 -0.400 0.000 0.754 16 E CB 2.612 32.190 29.700 -0.202 0.000 1.201 16 E HN 0.957 nan 8.360 nan 0.000 0.425 17 G N 1.101 109.277 108.800 -1.040 0.000 2.550 17 G HA2 0.481 4.441 3.960 0.001 0.000 0.293 17 G HA3 0.481 4.441 3.960 0.001 0.000 0.293 17 G C -1.385 173.157 174.900 -0.596 0.000 1.402 17 G CA -0.476 44.180 45.100 -0.740 0.000 0.784 17 G HN 0.348 nan 8.290 nan 0.000 0.482 18 T N 0.009 114.506 114.554 -0.095 0.000 2.879 18 T HA 0.600 4.950 4.350 0.001 0.000 0.290 18 T C -0.957 173.833 174.700 0.149 0.000 0.993 18 T CA -0.367 61.797 62.100 0.108 0.000 0.975 18 T CB 1.763 70.688 68.868 0.095 0.000 0.981 18 T HN 0.566 nan 8.240 nan 0.000 0.439 19 V N 4.024 124.050 119.914 0.186 0.000 2.443 19 V HA 0.382 4.503 4.120 0.001 0.000 0.293 19 V C 0.040 176.117 176.094 -0.028 0.000 1.021 19 V CA -1.035 61.214 62.300 -0.086 0.000 0.848 19 V CB 1.355 32.784 31.823 -0.657 0.000 0.998 19 V HN 0.989 nan 8.190 nan 0.000 0.424 20 N N 3.925 122.608 118.700 -0.029 0.000 2.721 20 N HA -0.215 4.525 4.740 0.001 0.000 0.249 20 N C 1.170 176.732 175.510 0.087 0.000 1.072 20 N CA 1.895 54.956 53.050 0.018 0.000 0.710 20 N CB -1.001 37.488 38.487 0.002 0.000 0.993 20 N HN 1.517 nan 8.380 nan 0.000 0.547 21 G N -1.734 107.127 108.800 0.101 0.000 2.176 21 G HA2 -0.373 3.587 3.960 0.001 0.000 0.253 21 G HA3 -0.373 3.587 3.960 0.001 0.000 0.253 21 G C -0.116 174.899 174.900 0.191 0.000 0.979 21 G CA 0.577 45.749 45.100 0.121 0.000 0.641 21 G HN 0.873 nan 8.290 nan 0.000 0.530 22 H N 0.212 119.388 119.070 0.176 0.000 2.652 22 H HA 0.618 5.174 4.556 0.001 0.000 0.298 22 H C 0.291 175.839 175.328 0.366 0.000 1.076 22 H CA -0.399 55.808 56.048 0.265 0.000 1.360 22 H CB 0.352 30.306 29.762 0.321 0.000 1.421 22 H HN 0.440 nan 8.280 nan 0.000 0.464 23 H N 5.194 124.132 119.070 -0.221 0.000 2.525 23 H HA 0.377 4.934 4.556 0.001 0.000 0.339 23 H C -1.049 174.243 175.328 -0.060 0.000 1.109 23 H CA -0.177 55.806 56.048 -0.109 0.000 1.352 23 H CB 0.257 29.941 29.762 -0.130 0.000 1.461 23 H HN 0.541 nan 8.280 nan 0.000 0.533 24 F N 0.814 120.416 119.950 -0.580 0.000 2.668 24 F HA 0.597 5.124 4.527 0.001 0.000 0.309 24 F C -1.905 173.709 175.800 -0.310 0.000 1.117 24 F CA -1.190 56.665 58.000 -0.241 0.000 0.951 24 F CB 1.448 40.512 39.000 0.106 0.000 1.323 24 F HN 0.349 nan 8.300 nan 0.000 0.451 25 K N 1.835 122.248 120.400 0.022 0.000 2.422 25 K HA 0.747 5.067 4.320 0.001 0.000 0.251 25 K C -1.845 174.871 176.600 0.194 0.000 0.933 25 K CA -0.713 55.576 56.287 0.004 0.000 0.798 25 K CB 2.377 34.880 32.500 0.006 0.000 1.238 25 K HN 0.862 nan 8.250 nan 0.000 0.428 26 C N 1.020 120.431 119.300 0.185 0.000 2.707 26 C HA 0.678 5.139 4.460 0.001 0.000 0.313 26 C C -0.004 175.065 174.990 0.131 0.000 1.209 26 C CA -0.567 58.571 59.018 0.201 0.000 1.635 26 C CB 1.745 29.667 27.740 0.304 0.000 2.206 26 C HN 0.934 nan 8.230 nan 0.000 0.485 27 T N -0.403 114.217 114.554 0.109 0.000 2.916 27 T HA 0.925 5.276 4.350 0.001 0.000 0.292 27 T C -0.429 174.326 174.700 0.091 0.000 1.064 27 T CA -0.416 61.736 62.100 0.088 0.000 1.011 27 T CB 2.044 70.946 68.868 0.057 0.000 1.152 27 T HN 1.304 nan 8.240 nan 0.000 0.510 28 G N 0.595 109.449 108.800 0.090 0.000 2.698 28 G HA2 0.695 4.655 3.960 0.001 0.000 0.293 28 G HA3 0.695 4.655 3.960 0.001 0.000 0.293 28 G C -1.912 173.018 174.900 0.049 0.000 1.437 28 G CA -1.290 43.861 45.100 0.085 0.000 0.852 28 G HN 0.981 nan 8.290 nan 0.000 0.499 29 K N -0.490 119.892 120.400 -0.029 0.000 2.532 29 K HA 0.909 5.229 4.320 0.001 0.000 0.265 29 K C -0.219 176.158 176.600 -0.372 0.000 0.948 29 K CA -0.888 55.295 56.287 -0.174 0.000 0.842 29 K CB 2.528 34.943 32.500 -0.142 0.000 1.392 29 K HN 1.286 nan 8.250 nan 0.000 0.436 30 G N 0.347 108.611 108.800 -0.894 0.000 2.561 30 G HA2 0.562 4.523 3.960 0.001 0.000 0.310 30 G HA3 0.562 4.523 3.960 0.001 0.000 0.310 30 G C -1.892 172.344 174.900 -1.107 0.000 1.292 30 G CA -0.814 43.699 45.100 -0.978 0.000 0.811 30 G HN 0.858 nan 8.290 nan 0.000 0.482 31 E N -1.629 118.234 120.200 -0.561 0.000 2.412 31 E HA 0.696 5.046 4.350 0.001 0.000 0.279 31 E C -0.511 176.176 176.600 0.145 0.000 0.984 31 E CA -0.922 55.391 56.400 -0.145 0.000 0.788 31 E CB 2.000 31.642 29.700 -0.096 0.000 1.277 31 E HN 1.477 nan 8.360 nan 0.000 0.455 32 G N 0.563 109.475 108.800 0.187 0.000 2.608 32 G HA2 0.255 4.215 3.960 0.001 0.000 0.291 32 G HA3 0.255 4.215 3.960 0.001 0.000 0.291 32 G C -1.661 173.294 174.900 0.092 0.000 1.425 32 G CA -0.881 44.310 45.100 0.152 0.000 0.787 32 G HN 0.375 nan 8.290 nan 0.000 0.484 33 N N 0.711 119.451 118.700 0.067 0.000 2.500 33 N HA 0.378 5.118 4.740 0.001 0.000 0.236 33 N C -1.633 173.874 175.510 -0.006 0.000 1.022 33 N CA -2.078 51.008 53.050 0.061 0.000 0.935 33 N CB 2.124 40.661 38.487 0.083 0.000 1.147 33 N HN -0.030 nan 8.380 nan 0.000 0.512 34 P HA -0.044 nan 4.420 nan 0.000 0.218 34 P C 0.533 177.570 177.300 -0.439 0.000 1.148 34 P CA 1.293 64.173 63.100 -0.366 0.000 0.822 34 P CB 0.086 31.395 31.700 -0.653 0.000 0.784 35 F N -1.110 118.851 119.950 0.018 0.000 2.619 35 F HA 0.097 4.624 4.527 0.000 0.000 0.293 35 F C 2.090 177.898 175.800 0.013 0.000 1.119 35 F CA 0.508 58.516 58.000 0.013 0.000 1.445 35 F CB -0.269 38.739 39.000 0.013 0.000 1.119 35 F HN -0.182 nan 8.300 nan 0.000 0.573 36 E N 0.085 120.375 120.200 0.151 0.000 2.474 36 E HA 0.144 4.495 4.350 0.001 0.000 0.194 36 E C 1.669 178.299 176.600 0.049 0.000 1.041 36 E CA 0.653 57.109 56.400 0.093 0.000 0.874 36 E CB 0.059 29.809 29.700 0.084 0.000 0.914 36 E HN 0.333 nan 8.360 nan 0.000 0.498 37 G N 2.559 111.371 108.800 0.021 0.000 2.198 37 G HA2 -0.273 3.688 3.960 0.001 0.000 0.257 37 G HA3 -0.273 3.688 3.960 0.001 0.000 0.257 37 G C 0.411 175.315 174.900 0.007 0.000 1.042 37 G CA 0.913 46.011 45.100 -0.004 0.000 0.791 37 G HN 0.320 nan 8.290 nan 0.000 0.502 38 T N -2.545 112.022 114.554 0.022 0.000 2.885 38 T HA 0.794 5.144 4.350 0.001 0.000 0.285 38 T C -0.529 174.206 174.700 0.059 0.000 1.019 38 T CA 0.106 62.228 62.100 0.037 0.000 1.010 38 T CB 2.459 71.352 68.868 0.042 0.000 1.022 38 T HN 1.327 nan 8.240 nan 0.000 0.466 39 Q N 0.733 120.581 119.800 0.080 0.000 2.472 39 Q HA 0.642 4.983 4.340 0.001 0.000 0.281 39 Q C -2.332 173.761 176.000 0.155 0.000 0.997 39 Q CA -0.967 54.927 55.803 0.152 0.000 0.828 39 Q CB 1.736 30.586 28.738 0.187 0.000 1.443 39 Q HN 0.635 nan 8.270 nan 0.000 0.390 40 D N 2.079 122.585 120.400 0.176 0.000 2.819 40 D HA 0.676 5.317 4.640 0.001 0.000 0.232 40 D C -0.800 175.563 176.300 0.105 0.000 1.160 40 D CA -0.536 53.536 54.000 0.120 0.000 0.858 40 D CB 2.203 43.035 40.800 0.052 0.000 1.610 40 D HN 0.694 nan 8.370 nan 0.000 0.481 41 M N -1.248 118.414 119.600 0.103 0.000 2.569 41 M HA 0.581 5.061 4.480 0.001 0.000 0.279 41 M C -1.847 174.470 176.300 0.028 0.000 1.253 41 M CA -0.875 54.455 55.300 0.049 0.000 0.867 41 M CB 2.480 35.218 32.600 0.230 0.000 1.727 41 M HN -0.026 nan 8.290 nan 0.000 0.467 42 K N 1.861 122.254 120.400 -0.011 0.000 2.182 42 K HA 0.746 5.067 4.320 0.001 0.000 0.262 42 K C -1.578 175.026 176.600 0.007 0.000 0.957 42 K CA -0.530 55.745 56.287 -0.020 0.000 0.842 42 K CB 2.055 34.530 32.500 -0.042 0.000 1.099 42 K HN 0.587 nan 8.250 nan 0.000 0.438 43 I N 1.613 122.170 120.570 -0.022 0.000 2.465 43 I HA 0.234 4.404 4.170 0.001 0.000 0.291 43 I C -0.440 175.641 176.117 -0.060 0.000 1.014 43 I CA -0.455 60.849 61.300 0.006 0.000 1.093 43 I CB 1.944 39.991 38.000 0.078 0.000 1.267 43 I HN 0.542 nan 8.210 nan 0.000 0.431 44 E N 5.380 125.578 120.200 -0.004 0.000 2.187 44 E HA 0.532 4.883 4.350 0.001 0.000 0.268 44 E C -1.484 175.136 176.600 0.033 0.000 0.896 44 E CA -0.774 55.617 56.400 -0.015 0.000 0.766 44 E CB 1.868 31.564 29.700 -0.006 0.000 1.142 44 E HN 0.399 nan 8.360 nan 0.000 0.408 45 V N 7.361 127.285 119.914 0.016 0.000 2.387 45 V HA 0.073 4.193 4.120 0.001 0.000 0.260 45 V C 1.169 177.302 176.094 0.065 0.000 1.054 45 V CA 0.143 62.485 62.300 0.069 0.000 0.967 45 V CB 0.104 31.946 31.823 0.031 0.000 1.036 45 V HN 0.695 nan 8.190 nan 0.000 0.481 46 I N 0.977 121.599 120.570 0.088 0.000 3.462 46 I HA 0.413 4.584 4.170 0.001 0.000 0.290 46 I C 0.584 176.749 176.117 0.080 0.000 1.236 46 I CA 0.519 61.860 61.300 0.068 0.000 1.418 46 I CB 0.333 38.367 38.000 0.057 0.000 1.102 46 I HN 0.475 nan 8.210 nan 0.000 0.441 47 E N 0.920 121.187 120.200 0.112 0.000 2.314 47 E HA 0.491 4.841 4.350 0.001 0.000 0.272 47 E C 0.022 176.731 176.600 0.181 0.000 0.884 47 E CA -0.356 56.120 56.400 0.125 0.000 0.753 47 E CB 2.029 31.804 29.700 0.125 0.000 1.213 47 E HN 0.257 nan 8.360 nan 0.000 0.432 48 G N 1.793 110.703 108.800 0.184 0.000 2.143 48 G HA2 -0.240 3.721 3.960 0.001 0.000 0.249 48 G HA3 -0.240 3.721 3.960 0.001 0.000 0.249 48 G C 0.422 175.531 174.900 0.349 0.000 0.981 48 G CA -0.093 45.187 45.100 0.300 0.000 0.665 48 G HN 0.719 nan 8.290 nan 0.000 0.528 49 G N 0.335 109.233 108.800 0.163 0.000 2.448 49 G HA2 0.674 4.634 3.960 0.001 0.000 0.285 49 G HA3 0.674 4.634 3.960 0.001 0.000 0.285 49 G C -1.073 173.850 174.900 0.039 0.000 1.176 49 G CA -0.372 44.762 45.100 0.057 0.000 0.852 49 G HN 0.357 nan 8.290 nan 0.000 0.530 50 P HA 0.187 nan 4.420 nan 0.000 0.276 50 P C 0.094 177.294 177.300 -0.167 0.000 1.230 50 P CA -0.460 62.592 63.100 -0.081 0.000 0.776 50 P CB 1.134 32.787 31.700 -0.079 0.000 0.888 51 L N 5.444 126.508 121.223 -0.264 0.000 2.628 51 L HA -0.026 4.314 4.340 0.001 0.000 0.274 51 L C -0.950 175.591 176.870 -0.547 0.000 1.209 51 L CA -0.816 53.694 54.840 -0.550 0.000 0.930 51 L CB 0.102 41.714 42.059 -0.745 0.000 1.183 51 L HN 0.358 nan 8.230 nan 0.000 0.492 52 P HA 0.081 nan 4.420 nan 0.000 0.256 52 P C -0.744 176.483 177.300 -0.120 0.000 1.384 52 P CA 0.221 63.129 63.100 -0.320 0.000 0.879 52 P CB -0.194 31.308 31.700 -0.329 0.000 1.403 53 F N -2.846 117.005 119.950 -0.165 0.000 2.662 53 F HA 0.777 5.304 4.527 0.000 0.000 0.312 53 F C -0.761 174.989 175.800 -0.083 0.000 1.113 53 F CA -2.416 55.516 58.000 -0.113 0.000 0.951 53 F CB 0.415 39.344 39.000 -0.118 0.000 1.344 53 F HN -0.205 nan 8.300 nan 0.000 0.462 54 A N 1.617 124.549 122.820 0.188 0.000 2.522 54 A HA 0.187 4.507 4.320 0.001 0.000 0.256 54 A C 0.524 178.208 177.584 0.167 0.000 1.086 54 A CA -0.151 51.957 52.037 0.118 0.000 0.763 54 A CB -0.691 18.365 19.000 0.094 0.000 1.024 54 A HN 0.971 nan 8.150 nan 0.000 0.502 55 F N 2.131 122.051 119.950 -0.050 0.000 2.333 55 F HA -0.170 4.357 4.527 0.000 0.000 0.300 55 F C 1.469 177.284 175.800 0.025 0.000 1.083 55 F CA 2.078 60.050 58.000 -0.046 0.000 1.395 55 F CB 0.062 39.008 39.000 -0.090 0.000 1.056 55 F HN 0.702 nan 8.300 nan 0.000 0.529 56 D N 1.069 121.493 120.400 0.040 0.000 2.190 56 D HA -0.245 4.396 4.640 0.001 0.000 0.200 56 D C 2.271 178.497 176.300 -0.124 0.000 0.992 56 D CA 1.989 55.973 54.000 -0.027 0.000 0.854 56 D CB -0.572 40.246 40.800 0.031 0.000 0.936 56 D HN 0.613 nan 8.370 nan 0.000 0.462 57 I N -2.193 118.316 120.570 -0.101 0.000 2.916 57 I HA -0.102 4.068 4.170 0.001 0.000 0.267 57 I C 1.695 177.713 176.117 -0.164 0.000 1.263 57 I CA 0.879 62.116 61.300 -0.104 0.000 1.471 57 I CB -0.224 37.728 38.000 -0.079 0.000 1.089 57 I HN -0.102 nan 8.210 nan 0.000 0.468 58 L N -0.069 120.957 121.223 -0.328 0.000 2.554 58 L HA 0.172 4.512 4.340 0.001 0.000 0.225 58 L C 2.398 179.044 176.870 -0.373 0.000 1.104 58 L CA 0.030 54.650 54.840 -0.368 0.000 0.866 58 L CB -0.255 41.485 42.059 -0.532 0.000 1.047 58 L HN 0.115 nan 8.230 nan 0.000 0.468 59 S N 0.366 115.843 115.700 -0.372 0.000 2.374 59 S HA -0.198 4.272 4.470 0.001 0.000 0.227 59 S C 2.027 176.584 174.600 -0.072 0.000 1.037 59 S CA 2.218 60.316 58.200 -0.170 0.000 1.024 59 S CB -0.395 62.765 63.200 -0.065 0.000 0.861 59 S HN 0.635 nan 8.310 nan 0.000 0.456 60 T N -1.008 113.503 114.554 -0.073 0.000 3.163 60 T HA 0.162 4.512 4.350 0.001 0.000 0.260 60 T C 1.257 175.931 174.700 -0.042 0.000 1.156 60 T CA 0.784 62.856 62.100 -0.046 0.000 1.072 60 T CB -0.085 68.758 68.868 -0.043 0.000 0.937 60 T HN 0.200 nan 8.240 nan 0.000 0.528 61 S N -0.372 115.301 115.700 -0.045 0.000 2.540 61 S HA 0.321 4.791 4.470 0.001 0.000 0.222 61 S C 0.957 175.558 174.600 0.002 0.000 1.008 61 S CA -0.643 57.544 58.200 -0.022 0.000 0.939 61 S CB -0.074 63.120 63.200 -0.010 0.000 0.865 61 S HN 0.579 nan 8.310 nan 0.000 0.499 62 C N 0.000 119.308 119.300 0.013 0.000 2.653 62 C HA 0.000 4.460 4.460 0.001 0.000 0.325 62 C CA 0.000 59.064 59.018 0.077 0.000 1.963 62 C CB 0.000 27.828 27.740 0.146 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568