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 2a54_1_C DATA FIRST_RESID 4 DATA SEQUENCE FLKKTMPFKT TIEGTVNGHY FKCTGKGEGN PFEGTQEMKI EVIEGGPLPF DATA SEQUENCE AFHILSTSC 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.845 175.800 0.074 0.000 0.967 4 F CA 0.000 58.033 58.000 0.055 0.000 1.383 4 F CB 0.000 39.025 39.000 0.042 0.000 1.145 5 L N 1.974 123.350 121.223 0.256 0.000 2.360 5 L HA 0.582 4.929 4.340 0.011 0.000 0.271 5 L C -0.037 176.983 176.870 0.250 0.000 1.057 5 L CA -0.771 54.218 54.840 0.249 0.000 0.803 5 L CB 1.170 43.393 42.059 0.274 0.000 1.207 5 L HN -0.219 nan 8.230 nan 0.000 0.445 6 K N 1.010 121.561 120.400 0.251 0.000 2.346 6 K HA 0.393 4.719 4.320 0.011 0.000 0.238 6 K C 0.187 176.964 176.600 0.294 0.000 1.039 6 K CA -0.847 55.562 56.287 0.203 0.000 0.861 6 K CB 1.685 34.259 32.500 0.124 0.000 1.278 6 K HN 0.346 nan 8.250 nan 0.000 0.460 7 K N 0.462 120.975 120.400 0.190 0.000 2.217 7 K HA 0.035 4.362 4.320 0.011 0.000 0.202 7 K C 0.034 176.747 176.600 0.189 0.000 1.051 7 K CA 0.986 57.404 56.287 0.218 0.000 0.952 7 K CB 0.273 32.824 32.500 0.085 0.000 0.736 7 K HN 0.431 nan 8.250 nan 0.000 0.453 8 T N 1.052 115.688 114.554 0.138 0.000 2.848 8 T HA 0.494 4.850 4.350 0.011 0.000 0.285 8 T C -0.622 174.148 174.700 0.117 0.000 0.995 8 T CA -0.581 61.589 62.100 0.116 0.000 0.970 8 T CB 1.706 70.623 68.868 0.083 0.000 0.976 8 T HN -0.070 nan 8.240 nan 0.000 0.441 9 M N 4.452 124.129 119.600 0.129 0.000 2.386 9 M HA 0.438 4.925 4.480 0.011 0.000 0.293 9 M C -2.626 173.778 176.300 0.173 0.000 1.120 9 M CA -2.093 53.289 55.300 0.138 0.000 0.909 9 M CB 3.058 35.741 32.600 0.137 0.000 1.661 9 M HN 0.306 nan 8.290 nan 0.000 0.452 10 P HA 0.592 nan 4.420 nan 0.000 0.281 10 P C -1.599 175.839 177.300 0.229 0.000 1.264 10 P CA -0.300 62.858 63.100 0.096 0.000 0.824 10 P CB 0.785 32.497 31.700 0.021 0.000 1.092 11 F N -1.972 117.989 119.950 0.017 0.000 2.643 11 F HA 0.783 5.315 4.527 0.009 0.000 0.314 11 F C -0.918 174.892 175.800 0.017 0.000 1.096 11 F CA -1.206 56.804 58.000 0.016 0.000 0.953 11 F CB 1.907 40.915 39.000 0.013 0.000 1.345 11 F HN 0.068 nan 8.300 nan 0.000 0.468 12 K N 0.525 121.040 120.400 0.193 0.000 2.469 12 K HA 0.673 4.999 4.320 0.011 0.000 0.254 12 K C -1.416 175.281 176.600 0.161 0.000 0.939 12 K CA -0.991 55.352 56.287 0.093 0.000 0.812 12 K CB 2.505 35.035 32.500 0.051 0.000 1.301 12 K HN 0.855 nan 8.250 nan 0.000 0.433 13 T N 0.509 115.140 114.554 0.129 0.000 2.903 13 T HA 0.559 4.916 4.350 0.011 0.000 0.299 13 T C -1.509 173.244 174.700 0.089 0.000 1.093 13 T CA -0.524 61.652 62.100 0.128 0.000 1.002 13 T CB 1.428 70.399 68.868 0.171 0.000 1.127 13 T HN 0.680 nan 8.240 nan 0.000 0.488 14 T N 1.864 116.463 114.554 0.075 0.000 2.881 14 T HA 0.779 5.135 4.350 0.011 0.000 0.290 14 T C -0.781 173.954 174.700 0.058 0.000 1.000 14 T CA -0.692 61.445 62.100 0.062 0.000 0.978 14 T CB 0.748 69.643 68.868 0.044 0.000 0.997 14 T HN 0.500 nan 8.240 nan 0.000 0.443 15 I N 1.833 122.440 120.570 0.062 0.000 2.498 15 I HA 0.561 4.738 4.170 0.011 0.000 0.290 15 I C -0.323 175.769 176.117 -0.042 0.000 1.032 15 I CA -0.675 60.657 61.300 0.053 0.000 1.073 15 I CB 2.340 40.430 38.000 0.149 0.000 1.251 15 I HN 0.775 nan 8.210 nan 0.000 0.426 16 E N 4.096 124.212 120.200 -0.140 0.000 2.272 16 E HA 0.799 5.155 4.350 0.011 0.000 0.269 16 E C -1.093 175.208 176.600 -0.499 0.000 0.877 16 E CA -0.647 55.552 56.400 -0.334 0.000 0.755 16 E CB 2.363 31.983 29.700 -0.133 0.000 1.192 16 E HN 0.797 nan 8.360 nan 0.000 0.422 17 G N 1.251 109.425 108.800 -1.044 0.000 2.608 17 G HA2 0.520 4.486 3.960 0.011 0.000 0.291 17 G HA3 0.520 4.486 3.960 0.011 0.000 0.291 17 G C -1.344 173.114 174.900 -0.737 0.000 1.425 17 G CA -0.492 44.089 45.100 -0.865 0.000 0.787 17 G HN 0.365 nan 8.290 nan 0.000 0.484 18 T N -0.037 114.423 114.554 -0.156 0.000 2.928 18 T HA 0.589 4.945 4.350 0.011 0.000 0.296 18 T C -1.009 173.794 174.700 0.172 0.000 1.000 18 T CA -0.350 61.811 62.100 0.102 0.000 0.989 18 T CB 1.783 70.716 68.868 0.107 0.000 1.005 18 T HN 0.543 nan 8.240 nan 0.000 0.442 19 V N 4.029 124.088 119.914 0.242 0.000 2.483 19 V HA 0.394 4.521 4.120 0.011 0.000 0.297 19 V C 0.073 176.186 176.094 0.032 0.000 1.027 19 V CA -0.998 61.292 62.300 -0.017 0.000 0.855 19 V CB 1.429 32.943 31.823 -0.516 0.000 0.995 19 V HN 0.997 nan 8.190 nan 0.000 0.424 20 N N 3.951 122.655 118.700 0.007 0.000 2.721 20 N HA -0.215 4.531 4.740 0.011 0.000 0.249 20 N C 1.142 176.720 175.510 0.113 0.000 1.072 20 N CA 1.888 54.965 53.050 0.046 0.000 0.710 20 N CB -0.973 37.533 38.487 0.031 0.000 0.993 20 N HN 1.498 nan 8.380 nan 0.000 0.547 21 G N -1.678 107.195 108.800 0.122 0.000 2.199 21 G HA2 -0.359 3.608 3.960 0.011 0.000 0.254 21 G HA3 -0.359 3.608 3.960 0.011 0.000 0.254 21 G C -0.199 174.822 174.900 0.202 0.000 0.982 21 G CA 0.454 45.635 45.100 0.135 0.000 0.632 21 G HN 0.751 nan 8.290 nan 0.000 0.529 22 H N -0.121 119.070 119.070 0.201 0.000 2.705 22 H HA 0.456 5.019 4.556 0.011 0.000 0.291 22 H C -0.348 175.215 175.328 0.392 0.000 1.085 22 H CA -0.603 55.620 56.048 0.292 0.000 1.357 22 H CB 0.287 30.256 29.762 0.345 0.000 1.419 22 H HN 0.291 nan 8.280 nan 0.000 0.462 23 Y N 7.271 127.504 120.300 -0.112 0.000 2.346 23 Y HA 0.261 4.818 4.550 0.010 0.000 0.330 23 Y C -1.142 174.808 175.900 0.083 0.000 1.178 23 Y CA -0.203 57.869 58.100 -0.048 0.000 1.331 23 Y CB 0.237 38.628 38.460 -0.114 0.000 1.253 23 Y HN 0.537 nan 8.280 nan 0.000 0.529 24 F N 3.094 122.576 119.950 -0.780 0.000 2.668 24 F HA 0.671 5.204 4.527 0.010 0.000 0.309 24 F C -1.899 173.525 175.800 -0.626 0.000 1.117 24 F CA -1.441 56.280 58.000 -0.466 0.000 0.951 24 F CB 1.596 40.606 39.000 0.017 0.000 1.323 24 F HN 0.363 nan 8.300 nan 0.000 0.451 25 K N 1.775 122.080 120.400 -0.158 0.000 2.464 25 K HA 0.799 5.126 4.320 0.011 0.000 0.253 25 K C -1.983 174.691 176.600 0.122 0.000 0.933 25 K CA -0.436 55.790 56.287 -0.102 0.000 0.801 25 K CB 2.114 34.572 32.500 -0.071 0.000 1.271 25 K HN 0.986 nan 8.250 nan 0.000 0.430 26 C N 1.242 120.629 119.300 0.144 0.000 2.779 26 C HA 0.715 5.182 4.460 0.011 0.000 0.314 26 C C -0.238 174.814 174.990 0.103 0.000 1.231 26 C CA -0.705 58.405 59.018 0.153 0.000 1.652 26 C CB 1.493 29.368 27.740 0.226 0.000 2.198 26 C HN 0.919 nan 8.230 nan 0.000 0.483 27 T N -0.812 113.792 114.554 0.084 0.000 2.930 27 T HA 0.916 5.273 4.350 0.011 0.000 0.290 27 T C -0.386 174.351 174.700 0.062 0.000 1.052 27 T CA -0.330 61.809 62.100 0.065 0.000 1.017 27 T CB 1.995 70.887 68.868 0.041 0.000 1.137 27 T HN 1.388 nan 8.240 nan 0.000 0.511 28 G N 0.129 108.961 108.800 0.053 0.000 2.704 28 G HA2 0.627 4.594 3.960 0.011 0.000 0.293 28 G HA3 0.627 4.594 3.960 0.011 0.000 0.293 28 G C -1.997 172.888 174.900 -0.025 0.000 1.421 28 G CA -1.035 44.084 45.100 0.031 0.000 0.870 28 G HN 0.841 nan 8.290 nan 0.000 0.492 29 K N -0.161 120.172 120.400 -0.111 0.000 2.501 29 K HA 0.720 5.046 4.320 0.011 0.000 0.252 29 K C -0.380 175.963 176.600 -0.430 0.000 0.934 29 K CA -0.504 55.643 56.287 -0.234 0.000 0.797 29 K CB 2.220 34.632 32.500 -0.147 0.000 1.270 29 K HN 1.077 nan 8.250 nan 0.000 0.431 30 G N 1.566 109.852 108.800 -0.858 0.000 2.687 30 G HA2 0.485 4.452 3.960 0.011 0.000 0.291 30 G HA3 0.485 4.452 3.960 0.011 0.000 0.291 30 G C -1.815 172.543 174.900 -0.904 0.000 1.420 30 G CA -0.471 43.958 45.100 -1.117 0.000 0.796 30 G HN 0.549 nan 8.290 nan 0.000 0.485 31 E N -1.318 118.652 120.200 -0.383 0.000 2.372 31 E HA 0.627 4.983 4.350 0.011 0.000 0.279 31 E C -0.541 176.190 176.600 0.219 0.000 0.946 31 E CA -0.706 55.687 56.400 -0.012 0.000 0.769 31 E CB 2.198 31.880 29.700 -0.031 0.000 1.230 31 E HN 1.047 nan 8.360 nan 0.000 0.442 32 G N 1.575 110.529 108.800 0.257 0.000 2.687 32 G HA2 0.344 4.311 3.960 0.011 0.000 0.291 32 G HA3 0.344 4.311 3.960 0.011 0.000 0.291 32 G C -1.510 173.467 174.900 0.127 0.000 1.420 32 G CA -0.745 44.468 45.100 0.190 0.000 0.796 32 G HN 0.423 nan 8.290 nan 0.000 0.485 33 N N 1.057 119.814 118.700 0.094 0.000 2.621 33 N HA 0.334 5.081 4.740 0.011 0.000 0.237 33 N C -2.012 173.531 175.510 0.054 0.000 0.997 33 N CA -1.468 51.642 53.050 0.100 0.000 0.918 33 N CB 2.247 40.794 38.487 0.101 0.000 1.122 33 N HN 0.049 nan 8.380 nan 0.000 0.510 34 P HA -0.061 nan 4.420 nan 0.000 0.218 34 P C 0.780 177.846 177.300 -0.391 0.000 1.148 34 P CA 1.180 64.126 63.100 -0.257 0.000 0.822 34 P CB 0.135 31.576 31.700 -0.432 0.000 0.784 35 F N -0.558 119.404 119.950 0.019 0.000 2.473 35 F HA 0.069 4.601 4.527 0.008 0.000 0.294 35 F C 2.024 177.832 175.800 0.014 0.000 1.103 35 F CA 0.746 58.755 58.000 0.015 0.000 1.442 35 F CB -0.688 38.321 39.000 0.016 0.000 1.097 35 F HN -0.069 nan 8.300 nan 0.000 0.547 36 E N -0.173 120.119 120.200 0.153 0.000 2.435 36 E HA 0.129 4.485 4.350 0.011 0.000 0.195 36 E C 1.644 178.270 176.600 0.043 0.000 1.029 36 E CA 0.495 56.950 56.400 0.092 0.000 0.865 36 E CB -0.074 29.677 29.700 0.085 0.000 0.833 36 E HN 0.376 nan 8.360 nan 0.000 0.510 37 G N 2.399 111.205 108.800 0.010 0.000 2.160 37 G HA2 -0.287 3.680 3.960 0.011 0.000 0.251 37 G HA3 -0.287 3.680 3.960 0.011 0.000 0.251 37 G C 0.312 175.211 174.900 -0.001 0.000 1.008 37 G CA 0.697 45.788 45.100 -0.016 0.000 0.724 37 G HN 0.347 nan 8.290 nan 0.000 0.514 38 T N -2.440 112.126 114.554 0.019 0.000 2.885 38 T HA 0.793 5.149 4.350 0.011 0.000 0.285 38 T C -0.557 174.177 174.700 0.058 0.000 1.019 38 T CA 0.164 62.285 62.100 0.035 0.000 1.010 38 T CB 2.479 71.373 68.868 0.043 0.000 1.022 38 T HN 1.329 nan 8.240 nan 0.000 0.466 39 Q N 0.543 120.391 119.800 0.079 0.000 2.578 39 Q HA 0.649 4.995 4.340 0.011 0.000 0.284 39 Q C -1.749 174.345 176.000 0.156 0.000 0.960 39 Q CA -1.054 54.841 55.803 0.153 0.000 0.809 39 Q CB 2.136 30.981 28.738 0.178 0.000 1.462 39 Q HN 0.817 nan 8.270 nan 0.000 0.392 40 E N 1.734 122.045 120.200 0.185 0.000 2.356 40 E HA 0.675 5.032 4.350 0.011 0.000 0.275 40 E C -1.586 175.070 176.600 0.093 0.000 0.904 40 E CA -0.795 55.677 56.400 0.121 0.000 0.757 40 E CB 2.373 32.104 29.700 0.052 0.000 1.232 40 E HN 0.683 nan 8.360 nan 0.000 0.442 41 M N 1.694 121.337 119.600 0.072 0.000 2.622 41 M HA 0.535 5.021 4.480 0.011 0.000 0.276 41 M C -1.966 174.318 176.300 -0.027 0.000 1.265 41 M CA -0.922 54.366 55.300 -0.019 0.000 0.850 41 M CB 2.388 35.038 32.600 0.083 0.000 1.720 41 M HN 0.285 nan 8.290 nan 0.000 0.465 42 K N 2.401 122.761 120.400 -0.067 0.000 2.323 42 K HA 0.667 4.993 4.320 0.011 0.000 0.259 42 K C -2.098 174.473 176.600 -0.048 0.000 0.947 42 K CA -0.558 55.687 56.287 -0.071 0.000 0.819 42 K CB 1.373 33.825 32.500 -0.081 0.000 1.109 42 K HN 0.759 nan 8.250 nan 0.000 0.429 43 I N 3.282 123.816 120.570 -0.061 0.000 2.404 43 I HA 0.255 4.431 4.170 0.011 0.000 0.293 43 I C -0.437 175.644 176.117 -0.060 0.000 0.992 43 I CA -0.335 60.959 61.300 -0.011 0.000 1.149 43 I CB 1.867 39.920 38.000 0.089 0.000 1.315 43 I HN 0.525 nan 8.210 nan 0.000 0.446 44 E N 4.949 125.144 120.200 -0.008 0.000 2.187 44 E HA 0.479 4.836 4.350 0.011 0.000 0.268 44 E C -1.182 175.436 176.600 0.031 0.000 0.896 44 E CA -0.919 55.472 56.400 -0.015 0.000 0.766 44 E CB 2.517 32.208 29.700 -0.014 0.000 1.142 44 E HN 0.248 nan 8.360 nan 0.000 0.408 45 V N 5.008 124.935 119.914 0.022 0.000 2.427 45 V HA 0.054 4.180 4.120 0.011 0.000 0.268 45 V C 1.111 177.239 176.094 0.056 0.000 1.046 45 V CA 0.240 62.578 62.300 0.064 0.000 0.970 45 V CB 0.047 31.892 31.823 0.037 0.000 1.001 45 V HN 0.681 nan 8.190 nan 0.000 0.476 46 I N 1.014 121.629 120.570 0.075 0.000 3.708 46 I HA 0.462 4.639 4.170 0.011 0.000 0.302 46 I C 0.567 176.731 176.117 0.077 0.000 1.255 46 I CA 0.436 61.773 61.300 0.062 0.000 1.362 46 I CB 0.404 38.437 38.000 0.055 0.000 1.100 46 I HN 0.496 nan 8.210 nan 0.000 0.434 47 E N 0.892 121.150 120.200 0.098 0.000 2.331 47 E HA 0.500 4.856 4.350 0.011 0.000 0.275 47 E C -0.046 176.644 176.600 0.149 0.000 0.895 47 E CA -0.367 56.106 56.400 0.123 0.000 0.753 47 E CB 2.026 31.824 29.700 0.163 0.000 1.216 47 E HN 0.267 nan 8.360 nan 0.000 0.434 48 G N 1.802 110.705 108.800 0.171 0.000 2.143 48 G HA2 -0.230 3.736 3.960 0.011 0.000 0.249 48 G HA3 -0.230 3.736 3.960 0.011 0.000 0.249 48 G C 0.395 175.480 174.900 0.310 0.000 0.981 48 G CA -0.103 45.149 45.100 0.253 0.000 0.665 48 G HN 0.715 nan 8.290 nan 0.000 0.528 49 G N 0.184 109.076 108.800 0.153 0.000 2.476 49 G HA2 0.702 4.668 3.960 0.011 0.000 0.286 49 G HA3 0.702 4.668 3.960 0.011 0.000 0.286 49 G C -1.073 173.856 174.900 0.049 0.000 1.177 49 G CA -0.415 44.722 45.100 0.061 0.000 0.870 49 G HN 0.349 nan 8.290 nan 0.000 0.528 50 P HA 0.217 nan 4.420 nan 0.000 0.275 50 P C 0.028 177.232 177.300 -0.161 0.000 1.227 50 P CA -0.429 62.626 63.100 -0.075 0.000 0.781 50 P CB 1.040 32.694 31.700 -0.077 0.000 0.906 51 L N 4.635 125.689 121.223 -0.282 0.000 2.540 51 L HA 0.025 4.372 4.340 0.011 0.000 0.276 51 L C -0.916 175.598 176.870 -0.594 0.000 1.212 51 L CA -0.944 53.532 54.840 -0.607 0.000 0.893 51 L CB -0.169 41.339 42.059 -0.918 0.000 1.138 51 L HN 0.367 nan 8.230 nan 0.000 0.491 52 P HA 0.096 nan 4.420 nan 0.000 0.253 52 P C -0.776 176.438 177.300 -0.144 0.000 1.459 52 P CA 0.169 63.070 63.100 -0.331 0.000 0.908 52 P CB -0.170 31.354 31.700 -0.294 0.000 1.470 53 F N -2.628 117.233 119.950 -0.148 0.000 2.662 53 F HA 0.772 5.305 4.527 0.010 0.000 0.312 53 F C -0.812 174.965 175.800 -0.039 0.000 1.113 53 F CA -2.409 55.538 58.000 -0.088 0.000 0.951 53 F CB 0.391 39.332 39.000 -0.099 0.000 1.344 53 F HN -0.180 nan 8.300 nan 0.000 0.462 54 A N 1.553 124.526 122.820 0.255 0.000 2.524 54 A HA 0.207 4.533 4.320 0.011 0.000 0.250 54 A C 0.565 178.357 177.584 0.347 0.000 1.078 54 A CA -0.177 52.023 52.037 0.272 0.000 0.761 54 A CB -0.638 18.506 19.000 0.239 0.000 1.012 54 A HN 0.962 nan 8.150 nan 0.000 0.500 55 F N 2.549 122.551 119.950 0.087 0.000 2.250 55 F HA -0.221 4.312 4.527 0.010 0.000 0.301 55 F C 1.831 177.651 175.800 0.035 0.000 1.077 55 F CA 2.346 60.335 58.000 -0.018 0.000 1.348 55 F CB -0.311 38.592 39.000 -0.162 0.000 1.040 55 F HN 0.855 nan 8.300 nan 0.000 0.509 56 H N 0.252 119.365 119.070 0.072 0.000 2.431 56 H HA -0.206 4.357 4.556 0.011 0.000 0.297 56 H C 2.226 177.492 175.328 -0.103 0.000 1.115 56 H CA 2.033 58.083 56.048 0.004 0.000 1.277 56 H CB -0.888 28.901 29.762 0.046 0.000 1.372 56 H HN 0.555 nan 8.280 nan 0.000 0.516 57 I N -1.723 118.860 120.570 0.023 0.000 3.001 57 I HA -0.071 4.106 4.170 0.011 0.000 0.268 57 I C 1.060 177.085 176.117 -0.152 0.000 1.267 57 I CA 1.231 62.497 61.300 -0.056 0.000 1.472 57 I CB -0.141 37.815 38.000 -0.074 0.000 1.089 57 I HN 0.124 nan 8.210 nan 0.000 0.468 58 L N 0.015 121.043 121.223 -0.325 0.000 2.585 58 L HA 0.187 4.534 4.340 0.011 0.000 0.226 58 L C 2.333 178.978 176.870 -0.375 0.000 1.113 58 L CA -0.023 54.577 54.840 -0.399 0.000 0.876 58 L CB -0.226 41.446 42.059 -0.646 0.000 1.072 58 L HN 0.114 nan 8.230 nan 0.000 0.468 59 S N 0.403 115.913 115.700 -0.316 0.000 2.374 59 S HA -0.195 4.281 4.470 0.011 0.000 0.227 59 S C 2.041 176.614 174.600 -0.045 0.000 1.037 59 S CA 2.253 60.380 58.200 -0.122 0.000 1.024 59 S CB -0.331 62.854 63.200 -0.026 0.000 0.861 59 S HN 0.643 nan 8.310 nan 0.000 0.456 60 T N -1.233 113.292 114.554 -0.048 0.000 3.148 60 T HA 0.201 4.557 4.350 0.011 0.000 0.253 60 T C 1.314 175.999 174.700 -0.025 0.000 1.134 60 T CA 0.667 62.752 62.100 -0.026 0.000 1.051 60 T CB -0.011 68.843 68.868 -0.024 0.000 0.959 60 T HN 0.192 nan 8.240 nan 0.000 0.525 61 S N -0.041 115.641 115.700 -0.030 0.000 2.512 61 S HA 0.270 4.747 4.470 0.011 0.000 0.216 61 S C 1.219 175.834 174.600 0.024 0.000 1.006 61 S CA -0.600 57.596 58.200 -0.007 0.000 0.915 61 S CB -0.252 62.947 63.200 -0.003 0.000 0.824 61 S HN 0.610 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.326 119.300 0.043 0.000 0.000 62 C HA 0.000 4.466 4.460 0.011 0.000 0.000 62 C CA 0.000 59.086 59.018 0.113 0.000 0.000 62 C CB 0.000 27.845 27.740 0.176 0.000 0.000 62 C HN 0.000 nan 8.230 nan 0.000 0.000