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_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 0.000 176.962 176.870 0.154 0.000 1.165 5 L CA 0.000 54.914 54.840 0.124 0.000 0.813 5 L CB 0.000 42.135 42.059 0.127 0.000 0.961 6 T N -4.568 110.083 114.554 0.161 0.000 2.883 6 T HA 0.452 4.803 4.350 0.001 0.000 0.296 6 T C 0.408 175.234 174.700 0.210 0.000 1.117 6 T CA -0.494 61.699 62.100 0.156 0.000 1.006 6 T CB 2.095 71.018 68.868 0.092 0.000 1.191 6 T HN 0.684 nan 8.240 nan 0.000 0.508 7 E N 0.372 120.676 120.200 0.173 0.000 2.160 7 E HA -0.051 4.299 4.350 0.001 0.000 0.195 7 E C -0.064 176.624 176.600 0.147 0.000 0.991 7 E CA 0.972 57.484 56.400 0.187 0.000 0.810 7 E CB 0.105 29.869 29.700 0.106 0.000 0.742 7 E HN 0.672 nan 8.360 nan 0.000 0.466 8 T N 0.962 115.577 114.554 0.102 0.000 2.809 8 T HA 0.350 4.700 4.350 0.001 0.000 0.284 8 T C -0.606 174.137 174.700 0.071 0.000 0.992 8 T CA -0.634 61.513 62.100 0.078 0.000 0.957 8 T CB 1.395 70.296 68.868 0.054 0.000 0.942 8 T HN -0.046 nan 8.240 nan 0.000 0.439 9 M N 5.396 125.043 119.600 0.078 0.000 2.227 9 M HA 0.428 4.909 4.480 0.001 0.000 0.335 9 M C -2.475 173.888 176.300 0.105 0.000 1.053 9 M CA -2.918 52.433 55.300 0.086 0.000 0.973 9 M CB 1.728 34.378 32.600 0.084 0.000 1.623 9 M HN 0.279 nan 8.290 nan 0.000 0.434 10 P HA 0.567 nan 4.420 nan 0.000 0.284 10 P C -1.456 175.896 177.300 0.087 0.000 1.258 10 P CA -0.272 62.816 63.100 -0.020 0.000 0.824 10 P CB 0.768 32.439 31.700 -0.047 0.000 1.038 11 F N -0.585 119.368 119.950 0.005 0.000 2.613 11 F HA 0.782 5.309 4.527 0.001 0.000 0.310 11 F C -0.446 175.361 175.800 0.012 0.000 1.085 11 F CA -1.402 56.602 58.000 0.006 0.000 0.945 11 F CB 1.753 40.755 39.000 0.003 0.000 1.298 11 F HN 0.312 nan 8.300 nan 0.000 0.455 12 R N 3.394 124.022 120.500 0.213 0.000 2.807 12 R HA 0.846 5.187 4.340 0.001 0.000 0.276 12 R C -1.611 174.798 176.300 0.183 0.000 0.979 12 R CA -1.074 55.108 56.100 0.136 0.000 0.928 12 R CB 2.612 32.948 30.300 0.060 0.000 1.191 12 R HN 0.989 nan 8.270 nan 0.000 0.471 13 M N 2.008 121.699 119.600 0.152 0.000 2.433 13 M HA 0.362 4.843 4.480 0.001 0.000 0.290 13 M C -1.619 174.740 176.300 0.098 0.000 1.173 13 M CA -0.372 55.009 55.300 0.136 0.000 0.905 13 M CB 3.032 35.738 32.600 0.176 0.000 1.692 13 M HN 1.000 nan 8.290 nan 0.000 0.462 14 T N 2.109 116.709 114.554 0.077 0.000 2.861 14 T HA 0.726 5.076 4.350 0.001 0.000 0.287 14 T C -0.827 173.906 174.700 0.056 0.000 1.003 14 T CA -0.785 61.353 62.100 0.063 0.000 0.977 14 T CB 1.996 70.889 68.868 0.043 0.000 0.996 14 T HN 0.851 nan 8.240 nan 0.000 0.448 15 M N 2.917 122.552 119.600 0.058 0.000 2.326 15 M HA 0.498 4.979 4.480 0.001 0.000 0.292 15 M C -1.627 174.638 176.300 -0.058 0.000 1.081 15 M CA -0.432 54.891 55.300 0.038 0.000 0.919 15 M CB 2.172 34.848 32.600 0.128 0.000 1.634 15 M HN 0.980 nan 8.290 nan 0.000 0.451 16 E N 3.429 123.531 120.200 -0.163 0.000 2.314 16 E HA 0.898 5.248 4.350 0.001 0.000 0.272 16 E C -1.062 175.229 176.600 -0.516 0.000 0.884 16 E CA -1.027 55.150 56.400 -0.373 0.000 0.753 16 E CB 2.522 32.125 29.700 -0.162 0.000 1.213 16 E HN 0.798 nan 8.360 nan 0.000 0.432 17 G N 0.769 108.962 108.800 -1.011 0.000 2.550 17 G HA2 0.545 4.505 3.960 0.001 0.000 0.293 17 G HA3 0.545 4.505 3.960 0.001 0.000 0.293 17 G C -1.359 173.214 174.900 -0.546 0.000 1.402 17 G CA -0.672 44.014 45.100 -0.691 0.000 0.784 17 G HN 0.461 nan 8.290 nan 0.000 0.482 18 T N -0.134 114.391 114.554 -0.047 0.000 2.881 18 T HA 0.610 4.960 4.350 0.001 0.000 0.290 18 T C -1.020 173.784 174.700 0.172 0.000 1.000 18 T CA -0.389 61.802 62.100 0.152 0.000 0.978 18 T CB 1.849 70.795 68.868 0.131 0.000 0.997 18 T HN 0.634 nan 8.240 nan 0.000 0.443 19 V N 3.848 123.879 119.914 0.194 0.000 2.482 19 V HA 0.385 4.506 4.120 0.001 0.000 0.295 19 V C 0.021 176.107 176.094 -0.013 0.000 1.026 19 V CA -1.030 61.222 62.300 -0.080 0.000 0.856 19 V CB 1.308 32.730 31.823 -0.668 0.000 1.001 19 V HN 0.995 nan 8.190 nan 0.000 0.424 20 N N 3.889 122.578 118.700 -0.019 0.000 2.721 20 N HA -0.214 4.526 4.740 0.001 0.000 0.249 20 N C 1.146 176.709 175.510 0.087 0.000 1.072 20 N CA 1.956 55.020 53.050 0.023 0.000 0.710 20 N CB -1.007 37.484 38.487 0.006 0.000 0.993 20 N HN 1.519 nan 8.380 nan 0.000 0.547 21 G N -1.802 107.060 108.800 0.104 0.000 2.195 21 G HA2 -0.359 3.602 3.960 0.001 0.000 0.246 21 G HA3 -0.359 3.602 3.960 0.001 0.000 0.246 21 G C -0.141 174.872 174.900 0.187 0.000 0.984 21 G CA 0.468 45.640 45.100 0.120 0.000 0.633 21 G HN 0.858 nan 8.290 nan 0.000 0.525 22 H N 0.260 119.434 119.070 0.173 0.000 2.652 22 H HA 0.633 5.190 4.556 0.001 0.000 0.298 22 H C 0.217 175.762 175.328 0.361 0.000 1.076 22 H CA -0.448 55.755 56.048 0.258 0.000 1.360 22 H CB 0.417 30.360 29.762 0.303 0.000 1.421 22 H HN 0.410 nan 8.280 nan 0.000 0.464 23 H N 5.133 124.072 119.070 -0.218 0.000 2.525 23 H HA 0.369 4.926 4.556 0.001 0.000 0.339 23 H C -1.071 174.236 175.328 -0.034 0.000 1.109 23 H CA -0.230 55.760 56.048 -0.097 0.000 1.352 23 H CB 0.247 29.932 29.762 -0.128 0.000 1.461 23 H HN 0.542 nan 8.280 nan 0.000 0.533 24 F N 0.701 120.296 119.950 -0.593 0.000 2.668 24 F HA 0.617 5.144 4.527 0.001 0.000 0.309 24 F C -1.811 173.786 175.800 -0.339 0.000 1.117 24 F CA -1.185 56.664 58.000 -0.252 0.000 0.951 24 F CB 1.466 40.527 39.000 0.101 0.000 1.323 24 F HN 0.337 nan 8.300 nan 0.000 0.451 25 K N 1.755 122.153 120.400 -0.004 0.000 2.422 25 K HA 0.752 5.072 4.320 0.001 0.000 0.251 25 K C -1.845 174.866 176.600 0.185 0.000 0.933 25 K CA -0.721 55.558 56.287 -0.013 0.000 0.798 25 K CB 2.358 34.854 32.500 -0.006 0.000 1.238 25 K HN 0.846 nan 8.250 nan 0.000 0.428 26 C N 1.080 120.489 119.300 0.181 0.000 2.712 26 C HA 0.670 5.130 4.460 0.001 0.000 0.308 26 C C -0.072 174.997 174.990 0.133 0.000 1.201 26 C CA -0.575 58.565 59.018 0.202 0.000 1.554 26 C CB 1.755 29.678 27.740 0.306 0.000 2.117 26 C HN 0.934 nan 8.230 nan 0.000 0.480 27 T N -0.272 114.349 114.554 0.112 0.000 2.916 27 T HA 0.921 5.271 4.350 0.001 0.000 0.292 27 T C -0.396 174.361 174.700 0.095 0.000 1.055 27 T CA -0.392 61.763 62.100 0.090 0.000 1.009 27 T CB 2.039 70.943 68.868 0.060 0.000 1.118 27 T HN 1.265 nan 8.240 nan 0.000 0.497 28 G N 0.624 109.481 108.800 0.095 0.000 2.692 28 G HA2 0.714 4.675 3.960 0.001 0.000 0.291 28 G HA3 0.714 4.675 3.960 0.001 0.000 0.291 28 G C -1.838 173.096 174.900 0.057 0.000 1.423 28 G CA -1.230 43.925 45.100 0.092 0.000 0.843 28 G HN 0.991 nan 8.290 nan 0.000 0.486 29 K N -0.556 119.832 120.400 -0.020 0.000 2.532 29 K HA 0.867 5.187 4.320 0.001 0.000 0.265 29 K C -0.441 175.936 176.600 -0.371 0.000 0.948 29 K CA -0.737 55.452 56.287 -0.163 0.000 0.842 29 K CB 2.234 34.657 32.500 -0.128 0.000 1.392 29 K HN 1.360 nan 8.250 nan 0.000 0.436 30 G N 0.611 108.877 108.800 -0.890 0.000 2.650 30 G HA2 0.551 4.511 3.960 0.001 0.000 0.310 30 G HA3 0.551 4.511 3.960 0.001 0.000 0.310 30 G C -1.878 172.392 174.900 -1.050 0.000 1.270 30 G CA -0.788 43.712 45.100 -1.000 0.000 0.810 30 G HN 0.876 nan 8.290 nan 0.000 0.493 31 E N -1.708 118.152 120.200 -0.567 0.000 2.407 31 E HA 0.678 5.029 4.350 0.001 0.000 0.279 31 E C -0.558 176.120 176.600 0.129 0.000 1.012 31 E CA -0.942 55.366 56.400 -0.152 0.000 0.800 31 E CB 1.980 31.620 29.700 -0.099 0.000 1.276 31 E HN 1.458 nan 8.360 nan 0.000 0.452 32 G N 0.694 109.597 108.800 0.173 0.000 2.623 32 G HA2 0.273 4.233 3.960 0.001 0.000 0.290 32 G HA3 0.273 4.233 3.960 0.001 0.000 0.290 32 G C -1.694 173.262 174.900 0.093 0.000 1.437 32 G CA -0.908 44.281 45.100 0.148 0.000 0.798 32 G HN 0.390 nan 8.290 nan 0.000 0.488 33 N N 0.799 119.542 118.700 0.071 0.000 2.462 33 N HA 0.381 5.121 4.740 0.001 0.000 0.242 33 N C -1.619 173.898 175.510 0.013 0.000 1.010 33 N CA -2.150 50.942 53.050 0.069 0.000 0.939 33 N CB 2.163 40.702 38.487 0.086 0.000 1.127 33 N HN -0.019 nan 8.380 nan 0.000 0.509 34 P HA -0.031 nan 4.420 nan 0.000 0.218 34 P C 0.518 177.574 177.300 -0.407 0.000 1.148 34 P CA 1.267 64.171 63.100 -0.327 0.000 0.822 34 P CB 0.071 31.414 31.700 -0.594 0.000 0.784 35 F N -1.126 118.835 119.950 0.019 0.000 2.698 35 F HA 0.107 4.634 4.527 0.000 0.000 0.295 35 F C 2.091 177.899 175.800 0.014 0.000 1.124 35 F CA 0.504 58.513 58.000 0.014 0.000 1.426 35 F CB -0.204 38.804 39.000 0.013 0.000 1.120 35 F HN -0.170 nan 8.300 nan 0.000 0.583 36 E N -0.050 120.239 120.200 0.148 0.000 2.452 36 E HA 0.158 4.509 4.350 0.001 0.000 0.197 36 E C 1.710 178.340 176.600 0.049 0.000 1.022 36 E CA 0.672 57.127 56.400 0.093 0.000 0.890 36 E CB 0.157 29.908 29.700 0.084 0.000 0.918 36 E HN 0.304 nan 8.360 nan 0.000 0.496 37 G N 2.489 111.303 108.800 0.022 0.000 2.176 37 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 37 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 37 G C 0.403 175.309 174.900 0.010 0.000 1.024 37 G CA 0.876 45.975 45.100 -0.001 0.000 0.755 37 G HN 0.315 nan 8.290 nan 0.000 0.507 38 T N -2.530 112.039 114.554 0.025 0.000 2.912 38 T HA 0.807 5.158 4.350 0.001 0.000 0.288 38 T C -0.549 174.188 174.700 0.061 0.000 1.030 38 T CA 0.106 62.229 62.100 0.039 0.000 1.020 38 T CB 2.510 71.404 68.868 0.042 0.000 1.056 38 T HN 1.325 nan 8.240 nan 0.000 0.480 39 Q N 0.680 120.528 119.800 0.081 0.000 2.527 39 Q HA 0.610 4.950 4.340 0.001 0.000 0.280 39 Q C -2.159 173.930 176.000 0.149 0.000 0.977 39 Q CA -1.036 54.856 55.803 0.150 0.000 0.837 39 Q CB 1.986 30.842 28.738 0.197 0.000 1.454 39 Q HN 0.637 nan 8.270 nan 0.000 0.387 40 D N 1.896 122.397 120.400 0.169 0.000 2.645 40 D HA 0.658 5.298 4.640 0.001 0.000 0.228 40 D C -0.744 175.619 176.300 0.106 0.000 1.148 40 D CA -0.451 53.617 54.000 0.114 0.000 0.860 40 D CB 2.487 43.315 40.800 0.046 0.000 1.548 40 D HN 0.717 nan 8.370 nan 0.000 0.460 41 M N -1.182 118.474 119.600 0.093 0.000 2.603 41 M HA 0.496 4.977 4.480 0.001 0.000 0.275 41 M C -2.063 174.252 176.300 0.025 0.000 1.226 41 M CA -0.852 54.472 55.300 0.041 0.000 0.870 41 M CB 2.940 35.675 32.600 0.224 0.000 1.716 41 M HN -0.088 nan 8.290 nan 0.000 0.482 42 K N 1.813 122.206 120.400 -0.013 0.000 2.138 42 K HA 0.759 5.079 4.320 0.001 0.000 0.263 42 K C -1.583 175.024 176.600 0.010 0.000 0.965 42 K CA -0.559 55.716 56.287 -0.020 0.000 0.868 42 K CB 1.960 34.435 32.500 -0.041 0.000 1.083 42 K HN 0.594 nan 8.250 nan 0.000 0.443 43 I N 1.573 122.133 120.570 -0.018 0.000 2.436 43 I HA 0.231 4.401 4.170 0.001 0.000 0.289 43 I C -0.436 175.655 176.117 -0.043 0.000 1.010 43 I CA -0.440 60.870 61.300 0.017 0.000 1.098 43 I CB 1.938 39.995 38.000 0.095 0.000 1.266 43 I HN 0.526 nan 8.210 nan 0.000 0.434 44 E N 5.336 125.542 120.200 0.010 0.000 2.187 44 E HA 0.526 4.876 4.350 0.001 0.000 0.268 44 E C -1.434 175.193 176.600 0.045 0.000 0.896 44 E CA -0.777 55.621 56.400 -0.003 0.000 0.766 44 E CB 1.952 31.653 29.700 0.000 0.000 1.142 44 E HN 0.401 nan 8.360 nan 0.000 0.408 45 V N 7.316 127.248 119.914 0.029 0.000 2.387 45 V HA 0.066 4.187 4.120 0.001 0.000 0.260 45 V C 1.188 177.323 176.094 0.068 0.000 1.054 45 V CA 0.157 62.503 62.300 0.077 0.000 0.967 45 V CB -0.023 31.823 31.823 0.038 0.000 1.036 45 V HN 0.673 nan 8.190 nan 0.000 0.481 46 I N 0.900 121.523 120.570 0.088 0.000 3.228 46 I HA 0.394 4.564 4.170 0.001 0.000 0.279 46 I C 0.648 176.810 176.117 0.075 0.000 1.221 46 I CA 0.623 61.962 61.300 0.066 0.000 1.458 46 I CB 0.296 38.331 38.000 0.057 0.000 1.105 46 I HN 0.469 nan 8.210 nan 0.000 0.445 47 E N 0.869 121.131 120.200 0.103 0.000 2.314 47 E HA 0.485 4.835 4.350 0.001 0.000 0.272 47 E C 0.029 176.728 176.600 0.166 0.000 0.884 47 E CA -0.330 56.137 56.400 0.111 0.000 0.753 47 E CB 2.017 31.776 29.700 0.100 0.000 1.213 47 E HN 0.271 nan 8.360 nan 0.000 0.432 48 G N 1.871 110.773 108.800 0.169 0.000 2.148 48 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 48 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 48 G C 0.401 175.511 174.900 0.351 0.000 0.981 48 G CA -0.061 45.212 45.100 0.289 0.000 0.670 48 G HN 0.706 nan 8.290 nan 0.000 0.528 49 G N 0.208 109.106 108.800 0.162 0.000 2.448 49 G HA2 0.691 4.651 3.960 0.001 0.000 0.285 49 G HA3 0.691 4.651 3.960 0.001 0.000 0.285 49 G C -1.124 173.798 174.900 0.038 0.000 1.176 49 G CA -0.428 44.706 45.100 0.056 0.000 0.852 49 G HN 0.355 nan 8.290 nan 0.000 0.530 50 P HA 0.187 nan 4.420 nan 0.000 0.276 50 P C 0.121 177.317 177.300 -0.172 0.000 1.230 50 P CA -0.475 62.575 63.100 -0.082 0.000 0.776 50 P CB 1.114 32.766 31.700 -0.080 0.000 0.888 51 L N 5.598 126.661 121.223 -0.267 0.000 2.667 51 L HA -0.046 4.295 4.340 0.001 0.000 0.278 51 L C -0.967 175.569 176.870 -0.558 0.000 1.217 51 L CA -0.718 53.789 54.840 -0.556 0.000 0.935 51 L CB 0.084 41.694 42.059 -0.748 0.000 1.193 51 L HN 0.353 nan 8.230 nan 0.000 0.493 52 P HA 0.083 nan 4.420 nan 0.000 0.253 52 P C -0.784 176.446 177.300 -0.116 0.000 1.459 52 P CA 0.182 63.091 63.100 -0.319 0.000 0.908 52 P CB -0.270 31.233 31.700 -0.328 0.000 1.470 53 F N -3.026 116.825 119.950 -0.165 0.000 2.686 53 F HA 0.760 5.287 4.527 0.000 0.000 0.311 53 F C -0.818 174.932 175.800 -0.082 0.000 1.128 53 F CA -2.370 55.561 58.000 -0.114 0.000 0.946 53 F CB 0.412 39.339 39.000 -0.122 0.000 1.336 53 F HN -0.193 nan 8.300 nan 0.000 0.457 54 A N 1.713 124.645 122.820 0.187 0.000 2.545 54 A HA 0.178 4.499 4.320 0.001 0.000 0.253 54 A C 0.562 178.251 177.584 0.175 0.000 1.074 54 A CA -0.124 51.986 52.037 0.122 0.000 0.760 54 A CB -0.711 18.347 19.000 0.097 0.000 1.005 54 A HN 0.978 nan 8.150 nan 0.000 0.506 55 F N 2.156 122.077 119.950 -0.047 0.000 2.250 55 F HA -0.185 4.342 4.527 0.000 0.000 0.301 55 F C 1.488 177.306 175.800 0.030 0.000 1.077 55 F CA 2.158 60.131 58.000 -0.045 0.000 1.348 55 F CB 0.065 39.009 39.000 -0.093 0.000 1.040 55 F HN 0.704 nan 8.300 nan 0.000 0.509 56 D N 1.029 121.469 120.400 0.067 0.000 2.190 56 D HA -0.243 4.398 4.640 0.001 0.000 0.200 56 D C 2.255 178.494 176.300 -0.102 0.000 0.992 56 D CA 1.950 55.950 54.000 -0.000 0.000 0.854 56 D CB -0.568 40.259 40.800 0.045 0.000 0.936 56 D HN 0.614 nan 8.370 nan 0.000 0.462 57 I N -2.288 118.226 120.570 -0.093 0.000 3.001 57 I HA -0.094 4.076 4.170 0.001 0.000 0.268 57 I C 1.695 177.712 176.117 -0.165 0.000 1.267 57 I CA 0.846 62.084 61.300 -0.105 0.000 1.472 57 I CB -0.226 37.720 38.000 -0.090 0.000 1.089 57 I HN -0.110 nan 8.210 nan 0.000 0.468 58 L N -0.000 121.027 121.223 -0.326 0.000 2.585 58 L HA 0.178 4.519 4.340 0.001 0.000 0.226 58 L C 2.374 179.034 176.870 -0.350 0.000 1.113 58 L CA 0.006 54.626 54.840 -0.368 0.000 0.876 58 L CB -0.212 41.514 42.059 -0.555 0.000 1.072 58 L HN 0.113 nan 8.230 nan 0.000 0.468 59 S N 0.331 115.838 115.700 -0.321 0.000 2.365 59 S HA -0.200 4.271 4.470 0.001 0.000 0.225 59 S C 2.035 176.604 174.600 -0.052 0.000 1.039 59 S CA 2.229 60.354 58.200 -0.125 0.000 1.033 59 S CB -0.396 62.786 63.200 -0.030 0.000 0.887 59 S HN 0.634 nan 8.310 nan 0.000 0.447 60 T N -0.978 113.540 114.554 -0.059 0.000 3.160 60 T HA 0.168 4.518 4.350 0.001 0.000 0.257 60 T C 1.326 176.003 174.700 -0.038 0.000 1.147 60 T CA 0.807 62.884 62.100 -0.039 0.000 1.064 60 T CB -0.076 68.769 68.868 -0.037 0.000 0.949 60 T HN 0.202 nan 8.240 nan 0.000 0.526 61 S N -0.346 115.330 115.700 -0.040 0.000 2.512 61 S HA 0.298 4.769 4.470 0.001 0.000 0.216 61 S C 1.107 175.708 174.600 0.002 0.000 1.006 61 S CA -0.615 57.574 58.200 -0.020 0.000 0.915 61 S CB -0.105 63.090 63.200 -0.009 0.000 0.824 61 S HN 0.586 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.309 119.300 0.016 0.000 2.653 62 C HA 0.000 4.460 4.460 0.001 0.000 0.325 62 C CA 0.000 59.065 59.018 0.078 0.000 1.963 62 C CB 0.000 27.832 27.740 0.153 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568