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 3cfa_1_M DATA FIRST_RESID 4 DATA SEQUENCE LLTETMPFRM TMEGTVNGHH FKCTGKGEGN PFEGTQDMKI EVIEGGPLPF DATA SEQUENCE AFDILSTSC 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.916 176.870 0.077 0.000 1.165 4 L CA 0.000 54.880 54.840 0.066 0.000 0.813 4 L CB 0.000 42.090 42.059 0.051 0.000 0.961 5 L N 0.162 121.457 121.223 0.121 0.000 2.334 5 L HA 0.719 5.059 4.340 0.001 0.000 0.276 5 L C 0.339 177.336 176.870 0.212 0.000 1.014 5 L CA -0.442 54.472 54.840 0.123 0.000 0.815 5 L CB 1.852 43.940 42.059 0.048 0.000 1.268 5 L HN 0.111 nan 8.230 nan 0.000 0.428 6 T N -3.202 111.452 114.554 0.166 0.000 2.936 6 T HA 0.226 4.576 4.350 0.001 0.000 0.282 6 T C 0.757 175.605 174.700 0.247 0.000 1.003 6 T CA -0.712 61.498 62.100 0.183 0.000 1.005 6 T CB 2.020 70.951 68.868 0.104 0.000 1.097 6 T HN 0.720 nan 8.240 nan 0.000 0.532 7 E N 0.539 120.871 120.200 0.220 0.000 2.085 7 E HA -0.122 4.229 4.350 0.001 0.000 0.194 7 E C 0.763 177.458 176.600 0.158 0.000 0.994 7 E CA 1.321 57.860 56.400 0.232 0.000 0.801 7 E CB -0.100 29.682 29.700 0.135 0.000 0.743 7 E HN 0.815 nan 8.360 nan 0.000 0.453 8 T N -0.717 113.899 114.554 0.104 0.000 2.758 8 T HA 0.496 4.846 4.350 0.001 0.000 0.285 8 T C -0.522 174.218 174.700 0.066 0.000 0.981 8 T CA -0.865 61.278 62.100 0.073 0.000 0.965 8 T CB 1.331 70.227 68.868 0.046 0.000 0.927 8 T HN -0.008 nan 8.240 nan 0.000 0.448 9 M N 6.664 126.306 119.600 0.069 0.000 2.190 9 M HA 0.542 5.022 4.480 0.001 0.000 0.312 9 M C -2.659 173.698 176.300 0.096 0.000 0.990 9 M CA -2.353 52.993 55.300 0.078 0.000 0.927 9 M CB 2.162 34.804 32.600 0.071 0.000 1.571 9 M HN 0.418 nan 8.290 nan 0.000 0.427 10 P HA 0.541 nan 4.420 nan 0.000 0.279 10 P C -1.536 175.809 177.300 0.074 0.000 1.252 10 P CA -0.213 62.857 63.100 -0.050 0.000 0.811 10 P CB 0.701 32.363 31.700 -0.064 0.000 1.035 11 F N -1.166 118.786 119.950 0.003 0.000 2.626 11 F HA 0.785 5.312 4.527 0.001 0.000 0.311 11 F C -0.490 175.316 175.800 0.011 0.000 1.088 11 F CA -1.398 56.605 58.000 0.005 0.000 0.949 11 F CB 1.692 40.693 39.000 0.002 0.000 1.322 11 F HN 0.321 nan 8.300 nan 0.000 0.461 12 R N 2.772 123.411 120.500 0.231 0.000 2.744 12 R HA 0.815 5.156 4.340 0.001 0.000 0.279 12 R C -1.748 174.660 176.300 0.180 0.000 0.977 12 R CA -1.058 55.131 56.100 0.149 0.000 0.906 12 R CB 2.645 32.987 30.300 0.068 0.000 1.197 12 R HN 0.996 nan 8.270 nan 0.000 0.463 13 M N 2.158 121.852 119.600 0.157 0.000 2.457 13 M HA 0.390 4.871 4.480 0.001 0.000 0.300 13 M C -1.507 174.855 176.300 0.104 0.000 1.141 13 M CA -0.399 54.982 55.300 0.136 0.000 0.901 13 M CB 2.999 35.700 32.600 0.168 0.000 1.687 13 M HN 0.985 nan 8.290 nan 0.000 0.449 14 T N 2.189 116.793 114.554 0.084 0.000 2.861 14 T HA 0.686 5.036 4.350 0.001 0.000 0.287 14 T C -0.780 173.962 174.700 0.070 0.000 1.003 14 T CA -0.822 61.323 62.100 0.075 0.000 0.977 14 T CB 1.893 70.793 68.868 0.054 0.000 0.996 14 T HN 0.864 nan 8.240 nan 0.000 0.448 15 M N 2.456 122.105 119.600 0.083 0.000 2.326 15 M HA 0.580 5.061 4.480 0.001 0.000 0.292 15 M C -1.634 174.665 176.300 -0.001 0.000 1.081 15 M CA -0.401 54.942 55.300 0.071 0.000 0.919 15 M CB 2.259 34.956 32.600 0.163 0.000 1.634 15 M HN 0.976 nan 8.290 nan 0.000 0.451 16 E N 2.925 123.055 120.200 -0.116 0.000 2.314 16 E HA 0.812 5.162 4.350 0.001 0.000 0.272 16 E C -1.337 174.951 176.600 -0.520 0.000 0.884 16 E CA -0.663 55.564 56.400 -0.288 0.000 0.753 16 E CB 2.606 32.255 29.700 -0.086 0.000 1.213 16 E HN 0.945 nan 8.360 nan 0.000 0.432 17 G N 1.000 109.163 108.800 -1.062 0.000 2.488 17 G HA2 0.462 4.423 3.960 0.001 0.000 0.301 17 G HA3 0.462 4.423 3.960 0.001 0.000 0.301 17 G C -1.401 172.844 174.900 -1.092 0.000 1.339 17 G CA -0.508 44.025 45.100 -0.945 0.000 0.803 17 G HN 0.381 nan 8.290 nan 0.000 0.482 18 T N -0.133 114.158 114.554 -0.439 0.000 2.928 18 T HA 0.602 4.953 4.350 0.001 0.000 0.296 18 T C -1.067 173.646 174.700 0.021 0.000 1.000 18 T CA -0.372 61.635 62.100 -0.156 0.000 0.989 18 T CB 1.829 70.628 68.868 -0.115 0.000 1.005 18 T HN 0.665 nan 8.240 nan 0.000 0.442 19 V N 3.857 123.832 119.914 0.102 0.000 2.443 19 V HA 0.394 4.514 4.120 0.001 0.000 0.293 19 V C 0.053 176.142 176.094 -0.008 0.000 1.021 19 V CA -1.029 61.205 62.300 -0.111 0.000 0.848 19 V CB 1.360 32.783 31.823 -0.667 0.000 0.998 19 V HN 0.994 nan 8.190 nan 0.000 0.424 20 N N 3.915 122.590 118.700 -0.043 0.000 2.721 20 N HA -0.217 4.524 4.740 0.001 0.000 0.249 20 N C 1.158 176.594 175.510 -0.123 0.000 1.072 20 N CA 1.950 54.982 53.050 -0.029 0.000 0.710 20 N CB -0.992 37.522 38.487 0.045 0.000 0.993 20 N HN 1.511 nan 8.380 nan 0.000 0.547 21 G N -2.093 106.651 108.800 -0.093 0.000 2.217 21 G HA2 -0.317 3.643 3.960 0.001 0.000 0.246 21 G HA3 -0.317 3.643 3.960 0.001 0.000 0.246 21 G C -0.280 174.556 174.900 -0.106 0.000 0.990 21 G CA 0.326 45.349 45.100 -0.130 0.000 0.627 21 G HN 0.642 nan 8.290 nan 0.000 0.522 22 H N 0.563 119.728 119.070 0.158 0.000 2.652 22 H HA 0.439 4.995 4.556 0.001 0.000 0.298 22 H C 0.260 175.787 175.328 0.331 0.000 1.076 22 H CA -0.263 55.935 56.048 0.250 0.000 1.360 22 H CB 0.570 30.525 29.762 0.321 0.000 1.421 22 H HN 0.482 nan 8.280 nan 0.000 0.464 23 H N 3.433 122.694 119.070 0.318 0.000 2.511 23 H HA 0.342 4.899 4.556 0.001 0.000 0.346 23 H C -0.526 175.014 175.328 0.354 0.000 1.128 23 H CA -0.311 55.878 56.048 0.236 0.000 1.342 23 H CB 0.486 30.301 29.762 0.088 0.000 1.470 23 H HN 0.546 nan 8.280 nan 0.000 0.546 24 F N 0.147 120.206 119.950 0.182 0.000 2.686 24 F HA 0.589 5.117 4.527 0.001 0.000 0.311 24 F C -1.923 173.987 175.800 0.184 0.000 1.128 24 F CA -1.205 56.914 58.000 0.198 0.000 0.946 24 F CB 1.422 40.523 39.000 0.169 0.000 1.336 24 F HN 0.276 nan 8.300 nan 0.000 0.457 25 K N 1.647 122.214 120.400 0.278 0.000 2.422 25 K HA 0.738 5.058 4.320 0.001 0.000 0.251 25 K C -1.876 174.894 176.600 0.284 0.000 0.933 25 K CA -0.690 55.700 56.287 0.172 0.000 0.798 25 K CB 2.370 34.941 32.500 0.118 0.000 1.238 25 K HN 0.862 nan 8.250 nan 0.000 0.428 26 C N 1.041 120.495 119.300 0.258 0.000 2.707 26 C HA 0.663 5.123 4.460 0.001 0.000 0.313 26 C C -0.003 175.083 174.990 0.159 0.000 1.209 26 C CA -0.612 58.548 59.018 0.237 0.000 1.635 26 C CB 1.733 29.668 27.740 0.325 0.000 2.206 26 C HN 0.918 nan 8.230 nan 0.000 0.485 27 T N -0.396 114.235 114.554 0.128 0.000 2.908 27 T HA 0.882 5.232 4.350 0.001 0.000 0.290 27 T C -0.394 174.369 174.700 0.105 0.000 1.034 27 T CA -0.400 61.761 62.100 0.102 0.000 1.010 27 T CB 1.969 70.879 68.868 0.069 0.000 1.068 27 T HN 1.198 nan 8.240 nan 0.000 0.481 28 G N 1.018 109.882 108.800 0.106 0.000 2.667 28 G HA2 0.666 4.626 3.960 0.001 0.000 0.298 28 G HA3 0.666 4.626 3.960 0.001 0.000 0.298 28 G C -1.658 173.289 174.900 0.079 0.000 1.377 28 G CA -1.006 44.162 45.100 0.113 0.000 0.964 28 G HN 0.727 nan 8.290 nan 0.000 0.493 29 K N 0.231 120.640 120.400 0.015 0.000 2.468 29 K HA 0.749 5.070 4.320 0.001 0.000 0.252 29 K C -0.479 175.957 176.600 -0.273 0.000 0.932 29 K CA -0.775 55.447 56.287 -0.108 0.000 0.794 29 K CB 2.852 35.296 32.500 -0.093 0.000 1.241 29 K HN 0.909 nan 8.250 nan 0.000 0.428 30 G N 1.102 109.466 108.800 -0.725 0.000 2.606 30 G HA2 0.558 4.519 3.960 0.001 0.000 0.300 30 G HA3 0.558 4.519 3.960 0.001 0.000 0.300 30 G C -1.782 172.371 174.900 -1.244 0.000 1.360 30 G CA -0.698 43.784 45.100 -1.029 0.000 0.783 30 G HN 0.627 nan 8.290 nan 0.000 0.484 31 E N -1.664 118.112 120.200 -0.705 0.000 2.407 31 E HA 0.711 5.061 4.350 0.001 0.000 0.279 31 E C -0.410 176.241 176.600 0.085 0.000 1.012 31 E CA -0.852 55.400 56.400 -0.247 0.000 0.800 31 E CB 1.882 31.493 29.700 -0.148 0.000 1.276 31 E HN 1.466 nan 8.360 nan 0.000 0.452 32 G N 0.722 109.619 108.800 0.162 0.000 2.548 32 G HA2 0.264 4.224 3.960 0.001 0.000 0.301 32 G HA3 0.264 4.224 3.960 0.001 0.000 0.301 32 G C -1.645 173.309 174.900 0.090 0.000 1.349 32 G CA -0.871 44.313 45.100 0.140 0.000 0.792 32 G HN 0.408 nan 8.290 nan 0.000 0.481 33 N N 0.674 119.414 118.700 0.067 0.000 2.527 33 N HA 0.385 5.125 4.740 0.001 0.000 0.236 33 N C -1.733 173.768 175.510 -0.015 0.000 0.999 33 N CA -1.976 51.111 53.050 0.061 0.000 0.935 33 N CB 2.253 40.794 38.487 0.090 0.000 1.132 33 N HN -0.045 nan 8.380 nan 0.000 0.511 34 P HA -0.031 nan 4.420 nan 0.000 0.219 34 P C 0.522 177.543 177.300 -0.465 0.000 1.146 34 P CA 1.241 64.098 63.100 -0.404 0.000 0.808 34 P CB 0.077 31.343 31.700 -0.725 0.000 0.779 35 F N -1.104 118.859 119.950 0.021 0.000 2.530 35 F HA 0.112 4.639 4.527 0.000 0.000 0.292 35 F C 2.117 177.926 175.800 0.015 0.000 1.109 35 F CA 0.503 58.513 58.000 0.016 0.000 1.450 35 F CB -0.278 38.731 39.000 0.015 0.000 1.114 35 F HN -0.189 nan 8.300 nan 0.000 0.560 36 E N 0.131 120.424 120.200 0.155 0.000 2.474 36 E HA 0.150 4.500 4.350 0.001 0.000 0.195 36 E C 1.582 178.213 176.600 0.051 0.000 1.039 36 E CA 0.576 57.034 56.400 0.096 0.000 0.881 36 E CB 0.141 29.894 29.700 0.088 0.000 0.970 36 E HN 0.340 nan 8.360 nan 0.000 0.486 37 G N 2.520 111.334 108.800 0.024 0.000 2.221 37 G HA2 -0.274 3.686 3.960 0.001 0.000 0.265 37 G HA3 -0.274 3.686 3.960 0.001 0.000 0.265 37 G C 0.414 175.320 174.900 0.010 0.000 1.041 37 G CA 0.947 46.047 45.100 -0.000 0.000 0.807 37 G HN 0.311 nan 8.290 nan 0.000 0.502 38 T N -2.588 111.981 114.554 0.025 0.000 2.912 38 T HA 0.806 5.156 4.350 0.001 0.000 0.288 38 T C -0.556 174.181 174.700 0.063 0.000 1.030 38 T CA 0.090 62.213 62.100 0.039 0.000 1.020 38 T CB 2.518 71.412 68.868 0.043 0.000 1.056 38 T HN 1.331 nan 8.240 nan 0.000 0.480 39 Q N 0.692 120.542 119.800 0.083 0.000 2.527 39 Q HA 0.562 4.903 4.340 0.001 0.000 0.280 39 Q C -2.193 173.896 176.000 0.149 0.000 0.977 39 Q CA -1.028 54.867 55.803 0.154 0.000 0.837 39 Q CB 1.897 30.761 28.738 0.211 0.000 1.454 39 Q HN 0.647 nan 8.270 nan 0.000 0.387 40 D N 2.244 122.743 120.400 0.165 0.000 2.671 40 D HA 0.633 5.273 4.640 0.001 0.000 0.232 40 D C -0.679 175.693 176.300 0.121 0.000 1.114 40 D CA -0.466 53.602 54.000 0.113 0.000 0.858 40 D CB 2.387 43.214 40.800 0.043 0.000 1.544 40 D HN 0.685 nan 8.370 nan 0.000 0.471 41 M N -1.023 118.648 119.600 0.118 0.000 2.569 41 M HA 0.540 5.020 4.480 0.001 0.000 0.279 41 M C -1.933 174.394 176.300 0.044 0.000 1.253 41 M CA -0.866 54.484 55.300 0.085 0.000 0.867 41 M CB 2.990 35.763 32.600 0.288 0.000 1.727 41 M HN -0.105 nan 8.290 nan 0.000 0.467 42 K N 1.885 122.290 120.400 0.008 0.000 2.244 42 K HA 0.743 5.063 4.320 0.001 0.000 0.260 42 K C -1.611 174.998 176.600 0.015 0.000 0.951 42 K CA -0.482 55.798 56.287 -0.012 0.000 0.826 42 K CB 2.189 34.668 32.500 -0.036 0.000 1.108 42 K HN 0.576 nan 8.250 nan 0.000 0.433 43 I N 1.624 122.184 120.570 -0.017 0.000 2.433 43 I HA 0.239 4.409 4.170 0.001 0.000 0.292 43 I C -0.410 175.680 176.117 -0.044 0.000 1.001 43 I CA -0.430 60.881 61.300 0.019 0.000 1.119 43 I CB 1.900 39.956 38.000 0.094 0.000 1.289 43 I HN 0.539 nan 8.210 nan 0.000 0.438 44 E N 5.335 125.542 120.200 0.012 0.000 2.176 44 E HA 0.499 4.849 4.350 0.001 0.000 0.267 44 E C -1.450 175.177 176.600 0.046 0.000 0.893 44 E CA -0.764 55.634 56.400 -0.003 0.000 0.761 44 E CB 1.822 31.523 29.700 0.001 0.000 1.133 44 E HN 0.391 nan 8.360 nan 0.000 0.409 45 V N 7.372 127.301 119.914 0.025 0.000 2.387 45 V HA 0.054 4.175 4.120 0.001 0.000 0.260 45 V C 1.172 177.305 176.094 0.065 0.000 1.054 45 V CA 0.259 62.602 62.300 0.071 0.000 0.967 45 V CB 0.071 31.906 31.823 0.019 0.000 1.036 45 V HN 0.683 nan 8.190 nan 0.000 0.481 46 I N 1.073 121.701 120.570 0.097 0.000 3.462 46 I HA 0.424 4.594 4.170 0.001 0.000 0.290 46 I C 0.597 176.764 176.117 0.083 0.000 1.236 46 I CA 0.486 61.831 61.300 0.074 0.000 1.418 46 I CB 0.349 38.389 38.000 0.067 0.000 1.102 46 I HN 0.473 nan 8.210 nan 0.000 0.441 47 E N 1.002 121.277 120.200 0.125 0.000 2.314 47 E HA 0.489 4.840 4.350 0.001 0.000 0.272 47 E C 0.033 176.747 176.600 0.190 0.000 0.884 47 E CA -0.404 56.077 56.400 0.134 0.000 0.753 47 E CB 2.001 31.782 29.700 0.134 0.000 1.213 47 E HN 0.260 nan 8.360 nan 0.000 0.432 48 G N 1.783 110.680 108.800 0.161 0.000 2.148 48 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 48 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 48 G C 0.411 175.366 174.900 0.092 0.000 0.981 48 G CA -0.024 45.185 45.100 0.182 0.000 0.670 48 G HN 0.714 nan 8.290 nan 0.000 0.528 49 G N 0.177 109.008 108.800 0.051 0.000 2.476 49 G HA2 0.705 4.666 3.960 0.001 0.000 0.286 49 G HA3 0.705 4.666 3.960 0.001 0.000 0.286 49 G C -0.992 173.895 174.900 -0.022 0.000 1.177 49 G CA -0.371 44.720 45.100 -0.015 0.000 0.870 49 G HN 0.365 nan 8.290 nan 0.000 0.528 50 P HA 0.202 nan 4.420 nan 0.000 0.275 50 P C 0.003 177.205 177.300 -0.165 0.000 1.228 50 P CA -0.515 62.526 63.100 -0.098 0.000 0.786 50 P CB 1.113 32.761 31.700 -0.088 0.000 0.927 51 L N 4.482 125.552 121.223 -0.256 0.000 2.584 51 L HA 0.001 4.341 4.340 0.001 0.000 0.272 51 L C -0.953 175.645 176.870 -0.453 0.000 1.195 51 L CA -0.900 53.646 54.840 -0.490 0.000 0.920 51 L CB 0.197 41.831 42.059 -0.709 0.000 1.173 51 L HN 0.367 nan 8.230 nan 0.000 0.489 52 P HA 0.080 nan 4.420 nan 0.000 0.256 52 P C -0.730 176.474 177.300 -0.160 0.000 1.384 52 P CA 0.236 63.140 63.100 -0.325 0.000 0.879 52 P CB -0.184 31.199 31.700 -0.528 0.000 1.403 53 F N -2.707 117.145 119.950 -0.163 0.000 2.662 53 F HA 0.784 5.312 4.527 0.000 0.000 0.312 53 F C -0.735 175.019 175.800 -0.076 0.000 1.113 53 F CA -2.446 55.490 58.000 -0.107 0.000 0.951 53 F CB 0.445 39.385 39.000 -0.100 0.000 1.344 53 F HN -0.205 nan 8.300 nan 0.000 0.462 54 A N 1.672 124.614 122.820 0.203 0.000 2.522 54 A HA 0.187 4.508 4.320 0.001 0.000 0.256 54 A C 0.555 178.249 177.584 0.183 0.000 1.086 54 A CA -0.172 51.943 52.037 0.130 0.000 0.763 54 A CB -0.719 18.344 19.000 0.104 0.000 1.024 54 A HN 0.972 nan 8.150 nan 0.000 0.502 55 F N 2.165 122.088 119.950 -0.045 0.000 2.250 55 F HA -0.188 4.339 4.527 0.000 0.000 0.301 55 F C 1.464 177.282 175.800 0.031 0.000 1.077 55 F CA 2.168 60.142 58.000 -0.044 0.000 1.348 55 F CB 0.064 39.008 39.000 -0.093 0.000 1.040 55 F HN 0.700 nan 8.300 nan 0.000 0.509 56 D N 1.019 121.463 120.400 0.073 0.000 2.190 56 D HA -0.243 4.398 4.640 0.001 0.000 0.200 56 D C 2.259 178.497 176.300 -0.103 0.000 0.992 56 D CA 1.946 55.947 54.000 0.003 0.000 0.854 56 D CB -0.581 40.248 40.800 0.048 0.000 0.936 56 D HN 0.617 nan 8.370 nan 0.000 0.462 57 I N -2.324 118.190 120.570 -0.093 0.000 3.001 57 I HA -0.085 4.086 4.170 0.001 0.000 0.268 57 I C 1.661 177.675 176.117 -0.173 0.000 1.267 57 I CA 0.808 62.043 61.300 -0.108 0.000 1.472 57 I CB -0.215 37.728 38.000 -0.095 0.000 1.089 57 I HN -0.102 nan 8.210 nan 0.000 0.468 58 L N -0.077 120.946 121.223 -0.334 0.000 2.554 58 L HA 0.164 4.505 4.340 0.001 0.000 0.225 58 L C 2.408 179.059 176.870 -0.366 0.000 1.104 58 L CA 0.027 54.637 54.840 -0.383 0.000 0.866 58 L CB -0.228 41.480 42.059 -0.585 0.000 1.047 58 L HN 0.122 nan 8.230 nan 0.000 0.468 59 S N 0.416 115.911 115.700 -0.341 0.000 2.365 59 S HA -0.204 4.267 4.470 0.001 0.000 0.225 59 S C 2.054 176.619 174.600 -0.057 0.000 1.039 59 S CA 2.266 60.386 58.200 -0.135 0.000 1.033 59 S CB -0.354 62.825 63.200 -0.034 0.000 0.887 59 S HN 0.636 nan 8.310 nan 0.000 0.447 60 T N -0.949 113.567 114.554 -0.064 0.000 3.113 60 T HA 0.134 4.485 4.350 0.001 0.000 0.263 60 T C 1.350 176.025 174.700 -0.042 0.000 1.143 60 T CA 0.917 62.991 62.100 -0.043 0.000 1.090 60 T CB -0.117 68.727 68.868 -0.041 0.000 0.922 60 T HN 0.198 nan 8.240 nan 0.000 0.521 61 S N -0.240 115.433 115.700 -0.045 0.000 2.540 61 S HA 0.305 4.775 4.470 0.001 0.000 0.218 61 S C 1.025 175.624 174.600 -0.002 0.000 0.977 61 S CA -0.630 57.555 58.200 -0.025 0.000 0.918 61 S CB -0.191 62.999 63.200 -0.016 0.000 0.806 61 S HN 0.584 nan 8.310 nan 0.000 0.496 62 C N 0.000 119.305 119.300 0.009 0.000 0.000 62 C HA 0.000 4.460 4.460 0.001 0.000 0.000 62 C CA 0.000 59.057 59.018 0.065 0.000 0.000 62 C CB 0.000 27.821 27.740 0.134 0.000 0.000 62 C HN 0.000 nan 8.230 nan 0.000 0.000