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 2fpe_1_H DATA FIRST_RESID 1 DATA SEQUENCE EQTHRAIFRF VPRHEDELEL EVDDPLLVEL QAEDYWYEAY NXRTGARGVF DATA SEQUENCE PAYYAIEVTK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.632 176.600 0.054 0.000 1.382 1 E CA 0.000 56.424 56.400 0.041 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 Q N 0.325 120.161 119.800 0.059 0.000 2.310 2 Q HA 0.020 4.360 4.340 -0.000 0.000 0.315 2 Q C 0.399 176.429 176.000 0.049 0.000 1.081 2 Q CA 1.241 57.086 55.803 0.069 0.000 0.981 2 Q CB 0.577 29.346 28.738 0.051 0.000 1.184 2 Q HN 0.684 nan 8.270 nan 0.000 0.389 3 T N -1.053 113.556 114.554 0.091 0.000 3.018 3 T HA 0.149 4.499 4.350 -0.000 0.000 0.246 3 T C -0.021 174.609 174.700 -0.117 0.000 1.026 3 T CA 0.425 62.548 62.100 0.038 0.000 1.081 3 T CB 0.109 69.081 68.868 0.173 0.000 0.970 3 T HN 0.740 nan 8.240 nan 0.000 0.475 4 H N -0.090 118.989 119.070 0.015 0.000 2.941 4 H HA 0.837 5.393 4.556 -0.000 0.000 0.344 4 H C -0.860 174.477 175.328 0.015 0.000 1.235 4 H CA -1.017 55.047 56.048 0.027 0.000 1.149 4 H CB 1.592 31.404 29.762 0.082 0.000 1.885 4 H HN 0.120 nan 8.280 nan 0.000 0.558 5 R N 0.572 121.153 120.500 0.136 0.000 2.564 5 R HA 0.714 5.054 4.340 -0.000 0.000 0.284 5 R C -1.356 174.942 176.300 -0.004 0.000 1.031 5 R CA -0.895 55.226 56.100 0.034 0.000 0.904 5 R CB 1.524 31.819 30.300 -0.009 0.000 1.199 5 R HN 0.793 nan 8.270 nan 0.000 0.443 6 A N 4.575 127.358 122.820 -0.061 0.000 2.440 6 A HA 0.254 4.574 4.320 -0.000 0.000 0.251 6 A C 1.039 178.541 177.584 -0.137 0.000 1.089 6 A CA -0.312 51.659 52.037 -0.110 0.000 0.779 6 A CB -0.094 18.831 19.000 -0.125 0.000 1.022 6 A HN 0.864 nan 8.150 nan 0.000 0.492 7 I N -1.952 118.465 120.570 -0.255 0.000 4.181 7 I HA 0.481 4.651 4.170 -0.000 0.000 0.331 7 I C -0.868 174.892 176.117 -0.595 0.000 1.312 7 I CA -0.173 60.841 61.300 -0.478 0.000 1.146 7 I CB 0.259 37.827 38.000 -0.721 0.000 1.074 7 I HN 0.299 nan 8.210 nan 0.000 0.402 8 F N 1.307 121.217 119.950 -0.066 0.000 2.599 8 F HA 0.571 5.098 4.527 -0.001 0.000 0.311 8 F C 0.236 176.124 175.800 0.147 0.000 1.076 8 F CA -1.189 56.769 58.000 -0.070 0.000 0.937 8 F CB 1.253 39.991 39.000 -0.436 0.000 1.282 8 F HN -0.186 nan 8.300 nan 0.000 0.460 9 R N 1.469 122.191 120.500 0.371 0.000 2.438 9 R HA 0.433 4.773 4.340 -0.000 0.000 0.287 9 R C -1.701 174.895 176.300 0.493 0.000 1.077 9 R CA -0.078 56.211 56.100 0.315 0.000 1.034 9 R CB 0.372 30.783 30.300 0.185 0.000 0.993 9 R HN 0.539 nan 8.270 nan 0.000 0.459 10 F N 5.271 125.337 119.950 0.194 0.000 2.499 10 F HA 0.354 4.881 4.527 -0.000 0.000 0.333 10 F C -1.356 174.466 175.800 0.036 0.000 1.138 10 F CA -0.852 57.197 58.000 0.082 0.000 0.945 10 F CB 1.451 40.395 39.000 -0.094 0.000 1.181 10 F HN 0.151 nan 8.300 nan 0.000 0.435 11 V N 7.968 127.585 119.914 -0.495 0.000 2.347 11 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 11 V C -2.065 173.599 176.094 -0.717 0.000 1.021 11 V CA -1.793 60.246 62.300 -0.434 0.000 0.847 11 V CB 1.022 32.716 31.823 -0.215 0.000 0.990 11 V HN 0.630 nan 8.190 nan 0.000 0.444 12 P HA 0.295 nan 4.420 nan 0.000 0.269 12 P C 0.332 177.455 177.300 -0.294 0.000 1.209 12 P CA -0.088 62.761 63.100 -0.417 0.000 0.776 12 P CB 0.750 32.367 31.700 -0.140 0.000 0.876 13 R N 0.345 120.665 120.500 -0.301 0.000 2.521 13 R HA 0.148 4.488 4.340 -0.000 0.000 0.289 13 R C -0.156 175.806 176.300 -0.564 0.000 0.936 13 R CA -0.074 55.770 56.100 -0.427 0.000 1.089 13 R CB 0.369 30.349 30.300 -0.533 0.000 1.348 13 R HN 0.682 nan 8.270 nan 0.000 0.536 14 H N -0.552 118.526 119.070 0.013 0.000 2.622 14 H HA 0.135 4.691 4.556 0.000 0.000 0.363 14 H C 0.553 175.890 175.328 0.016 0.000 1.151 14 H CA -0.723 55.336 56.048 0.017 0.000 1.184 14 H CB 2.085 31.861 29.762 0.024 0.000 1.643 14 H HN -0.217 nan 8.280 nan 0.000 0.531 15 E N 1.554 121.827 120.200 0.123 0.000 2.070 15 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 15 E C 0.779 177.422 176.600 0.072 0.000 1.004 15 E CA 2.004 58.445 56.400 0.068 0.000 0.805 15 E CB -0.050 29.676 29.700 0.044 0.000 0.744 15 E HN 0.866 nan 8.360 nan 0.000 0.451 16 D N -0.118 120.323 120.400 0.067 0.000 2.336 16 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 16 D C -0.005 176.366 176.300 0.119 0.000 1.061 16 D CA 0.016 54.050 54.000 0.057 0.000 0.875 16 D CB -0.399 40.395 40.800 -0.010 0.000 0.904 16 D HN 0.156 nan 8.370 nan 0.000 0.525 17 E N -0.253 120.060 120.200 0.187 0.000 2.349 17 E HA 0.356 4.706 4.350 -0.000 0.000 0.262 17 E C -0.747 176.029 176.600 0.294 0.000 1.088 17 E CA -0.978 55.617 56.400 0.325 0.000 0.899 17 E CB 1.525 31.505 29.700 0.467 0.000 1.044 17 E HN 0.066 nan 8.360 nan 0.000 0.420 18 L N 1.969 123.436 121.223 0.408 0.000 2.287 18 L HA 0.205 4.545 4.340 -0.000 0.000 0.287 18 L C -0.312 176.749 176.870 0.319 0.000 1.022 18 L CA -0.207 54.820 54.840 0.312 0.000 0.814 18 L CB 1.266 43.531 42.059 0.342 0.000 1.217 18 L HN 0.478 nan 8.230 nan 0.000 0.420 19 E N 4.649 124.945 120.200 0.161 0.000 2.384 19 E HA 0.394 4.743 4.350 -0.000 0.000 0.266 19 E C -1.450 175.210 176.600 0.099 0.000 1.012 19 E CA -0.081 56.380 56.400 0.101 0.000 0.901 19 E CB 0.587 30.298 29.700 0.019 0.000 0.967 19 E HN 0.661 nan 8.360 nan 0.000 0.435 20 L N 3.583 124.884 121.223 0.130 0.000 2.401 20 L HA 0.506 4.845 4.340 -0.000 0.000 0.266 20 L C -0.280 176.642 176.870 0.086 0.000 0.991 20 L CA -1.020 53.864 54.840 0.073 0.000 0.818 20 L CB 1.962 44.050 42.059 0.048 0.000 1.321 20 L HN 0.522 nan 8.230 nan 0.000 0.413 21 E N 1.314 121.538 120.200 0.040 0.000 2.244 21 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 21 E C -0.885 175.733 176.600 0.028 0.000 0.914 21 E CA -0.860 55.566 56.400 0.043 0.000 0.794 21 E CB 3.038 32.749 29.700 0.018 0.000 1.210 21 E HN 0.182 nan 8.360 nan 0.000 0.414 22 V N 2.520 122.456 119.914 0.037 0.000 2.644 22 V HA -0.113 4.007 4.120 -0.000 0.000 0.305 22 V C 0.999 177.081 176.094 -0.019 0.000 1.053 22 V CA 1.334 63.637 62.300 0.005 0.000 1.186 22 V CB 0.030 31.860 31.823 0.013 0.000 0.895 22 V HN 0.925 nan 8.190 nan 0.000 0.490 23 D N 1.351 121.725 120.400 -0.043 0.000 2.876 23 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 23 D C 0.054 176.334 176.300 -0.034 0.000 1.014 23 D CA 1.130 55.106 54.000 -0.040 0.000 1.012 23 D CB -0.756 40.027 40.800 -0.029 0.000 1.080 23 D HN 0.754 nan 8.370 nan 0.000 0.438 24 D N 1.090 121.467 120.400 -0.038 0.000 2.458 24 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 24 D C -2.114 174.164 176.300 -0.036 0.000 1.146 24 D CA -0.534 53.441 54.000 -0.042 0.000 0.877 24 D CB 0.687 41.453 40.800 -0.057 0.000 1.176 24 D HN 0.217 nan 8.370 nan 0.000 0.461 25 P HA 0.197 nan 4.420 nan 0.000 0.281 25 P C -0.655 176.651 177.300 0.010 0.000 1.252 25 P CA -0.267 62.835 63.100 0.003 0.000 0.778 25 P CB 0.880 32.585 31.700 0.009 0.000 0.895 26 L N 3.361 124.620 121.223 0.060 0.000 2.354 26 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 26 L C -0.062 176.907 176.870 0.166 0.000 1.005 26 L CA -1.231 53.668 54.840 0.099 0.000 0.819 26 L CB 2.027 44.156 42.059 0.117 0.000 1.311 26 L HN 0.199 nan 8.230 nan 0.000 0.423 27 L N 3.003 124.345 121.223 0.199 0.000 2.337 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 27 L C -0.608 176.362 176.870 0.167 0.000 1.018 27 L CA -0.245 54.717 54.840 0.202 0.000 0.876 27 L CB 1.353 43.570 42.059 0.264 0.000 1.236 27 L HN 0.248 nan 8.230 nan 0.000 0.436 28 V N 5.588 125.568 119.914 0.109 0.000 2.408 28 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 28 V C 1.181 177.251 176.094 -0.040 0.000 1.047 28 V CA -0.146 62.125 62.300 -0.048 0.000 0.937 28 V CB 0.840 32.393 31.823 -0.450 0.000 0.999 28 V HN 0.765 nan 8.190 nan 0.000 0.472 29 E N 4.362 124.552 120.200 -0.017 0.000 2.208 29 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 29 E C 0.154 176.727 176.600 -0.045 0.000 0.988 29 E CA 0.632 57.026 56.400 -0.011 0.000 0.828 29 E CB 0.353 30.061 29.700 0.013 0.000 0.763 29 E HN 0.351 nan 8.360 nan 0.000 0.478 30 L N 0.160 121.324 121.223 -0.100 0.000 2.940 30 L HA 0.077 4.417 4.340 -0.000 0.000 0.247 30 L C -1.652 175.135 176.870 -0.138 0.000 0.970 30 L CA -0.257 54.520 54.840 -0.105 0.000 1.003 30 L CB 1.842 43.881 42.059 -0.034 0.000 1.552 30 L HN -0.056 nan 8.230 nan 0.000 0.432 31 Q N 2.527 122.260 119.800 -0.112 0.000 2.566 31 Q HA 0.560 4.899 4.340 -0.000 0.000 0.221 31 Q C 0.509 176.605 176.000 0.160 0.000 1.195 31 Q CA -0.278 55.567 55.803 0.071 0.000 0.967 31 Q CB 1.240 30.019 28.738 0.069 0.000 1.337 31 Q HN 0.600 nan 8.270 nan 0.000 0.553 32 A N 2.465 125.389 122.820 0.174 0.000 2.521 32 A HA -0.101 4.219 4.320 -0.000 0.000 0.237 32 A C 1.452 179.138 177.584 0.169 0.000 1.087 32 A CA 0.091 52.213 52.037 0.141 0.000 0.777 32 A CB 0.361 19.444 19.000 0.138 0.000 1.035 32 A HN 0.829 nan 8.150 nan 0.000 0.510 33 E N 0.424 120.691 120.200 0.111 0.000 2.106 33 E HA -0.172 4.177 4.350 -0.000 0.000 0.192 33 E C -0.103 176.524 176.600 0.044 0.000 0.984 33 E CA 1.486 57.935 56.400 0.082 0.000 0.806 33 E CB -0.437 29.282 29.700 0.031 0.000 0.750 33 E HN 0.647 nan 8.360 nan 0.000 0.458 34 D N 0.566 121.015 120.400 0.083 0.000 2.400 34 D HA 0.034 4.673 4.640 -0.000 0.000 0.243 34 D C -0.277 176.160 176.300 0.227 0.000 1.184 34 D CA -0.134 53.913 54.000 0.079 0.000 0.853 34 D CB -0.768 40.120 40.800 0.147 0.000 0.944 34 D HN 0.294 nan 8.370 nan 0.000 0.501 35 Y N -1.803 118.536 120.300 0.066 0.000 3.689 35 Y HA -0.284 4.265 4.550 -0.000 0.000 0.221 35 Y C -0.454 175.275 175.900 -0.284 0.000 1.247 35 Y CA -0.493 57.543 58.100 -0.107 0.000 1.671 35 Y CB -1.968 36.432 38.460 -0.100 0.000 1.521 35 Y HN 0.197 nan 8.280 nan 0.000 0.632 36 W N 0.154 121.411 121.300 -0.072 0.000 2.600 36 W HA 0.542 5.202 4.660 -0.000 0.000 0.325 36 W C -0.457 175.935 176.519 -0.211 0.000 1.034 36 W CA -0.758 56.453 57.345 -0.222 0.000 1.226 36 W CB 0.651 30.032 29.460 -0.132 0.000 1.379 36 W HN -0.136 nan 8.180 nan 0.000 0.466 37 Y N 1.867 121.905 120.300 -0.438 0.000 2.320 37 Y HA 0.347 4.897 4.550 -0.000 0.000 0.324 37 Y C 0.447 176.089 175.900 -0.429 0.000 1.190 37 Y CA -1.842 55.908 58.100 -0.583 0.000 1.215 37 Y CB 1.051 38.839 38.460 -1.120 0.000 1.221 37 Y HN 0.338 nan 8.280 nan 0.000 0.486 38 E N 1.661 121.834 120.200 -0.045 0.000 2.165 38 E HA 0.755 5.105 4.350 -0.000 0.000 0.266 38 E C -0.997 175.643 176.600 0.067 0.000 0.889 38 E CA -0.782 55.637 56.400 0.032 0.000 0.756 38 E CB 1.794 31.514 29.700 0.034 0.000 1.131 38 E HN 0.658 nan 8.360 nan 0.000 0.411 39 A N 2.697 125.629 122.820 0.187 0.000 2.568 39 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 39 A C -2.107 175.643 177.584 0.278 0.000 1.159 39 A CA -0.697 51.481 52.037 0.234 0.000 0.679 39 A CB 1.138 20.338 19.000 0.332 0.000 1.285 39 A HN 0.582 nan 8.150 nan 0.000 0.428 40 Y N 1.950 122.323 120.300 0.122 0.000 2.335 40 Y HA 0.531 5.082 4.550 0.000 0.000 0.338 40 Y C 0.174 176.130 175.900 0.093 0.000 0.977 40 Y CA -0.912 57.245 58.100 0.095 0.000 1.114 40 Y CB 1.070 39.570 38.460 0.065 0.000 1.182 40 Y HN 0.813 nan 8.280 nan 0.000 0.463 44 T N -2.031 112.455 114.554 -0.113 0.000 3.043 44 T HA 0.231 4.580 4.350 -0.000 0.000 0.263 44 T C 1.454 176.101 174.700 -0.089 0.000 1.094 44 T CA 1.298 63.350 62.100 -0.081 0.000 1.127 44 T CB 0.571 69.399 68.868 -0.066 0.000 0.905 44 T HN 0.712 nan 8.240 nan 0.000 0.490 45 G N 1.314 109.981 108.800 -0.221 0.000 2.179 45 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.260 45 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.260 45 G C 0.309 175.194 174.900 -0.026 0.000 0.977 45 G CA 0.094 45.107 45.100 -0.146 0.000 0.641 45 G HN 1.182 nan 8.290 nan 0.000 0.533 46 A N -0.457 122.303 122.820 -0.101 0.000 2.257 46 A HA 0.873 5.193 4.320 -0.000 0.000 0.289 46 A C 0.609 178.239 177.584 0.076 0.000 1.095 46 A CA -0.070 51.983 52.037 0.027 0.000 0.836 46 A CB 0.707 19.720 19.000 0.022 0.000 1.111 46 A HN 0.484 nan 8.150 nan 0.000 0.497 47 R N -0.871 119.719 120.500 0.151 0.000 2.744 47 R HA 0.634 4.974 4.340 -0.000 0.000 0.279 47 R C -0.166 176.232 176.300 0.163 0.000 0.977 47 R CA 0.211 56.427 56.100 0.193 0.000 0.906 47 R CB 2.414 32.843 30.300 0.215 0.000 1.197 47 R HN 1.262 nan 8.270 nan 0.000 0.463 48 G N 0.541 109.457 108.800 0.193 0.000 2.325 48 G HA2 0.316 4.276 3.960 -0.000 0.000 0.295 48 G HA3 0.316 4.276 3.960 -0.000 0.000 0.295 48 G C -1.459 173.588 174.900 0.245 0.000 1.274 48 G CA -0.284 44.933 45.100 0.196 0.000 0.857 48 G HN 0.514 nan 8.290 nan 0.000 0.499 49 V N -1.555 118.514 119.914 0.257 0.000 2.881 49 V HA 1.005 5.124 4.120 -0.000 0.000 0.316 49 V C -0.407 175.979 176.094 0.485 0.000 1.070 49 V CA -0.861 61.601 62.300 0.269 0.000 0.976 49 V CB 1.164 33.083 31.823 0.159 0.000 1.038 49 V HN 1.856 nan 8.190 nan 0.000 0.446 50 F N -0.343 119.789 119.950 0.303 0.000 2.693 50 F HA 0.919 5.446 4.527 0.000 0.000 0.309 50 F C -3.327 172.201 175.800 -0.454 0.000 1.129 50 F CA -2.855 55.061 58.000 -0.140 0.000 0.948 50 F CB 0.976 39.785 39.000 -0.319 0.000 1.315 50 F HN 0.336 nan 8.300 nan 0.000 0.447 51 P HA 0.210 nan 4.420 nan 0.000 0.267 51 P C 0.398 177.390 177.300 -0.514 0.000 1.209 51 P CA 0.572 63.090 63.100 -0.970 0.000 0.763 51 P CB 1.173 32.355 31.700 -0.863 0.000 0.816 52 A N 3.633 125.963 122.820 -0.816 0.000 1.940 52 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 52 A C 1.377 178.573 177.584 -0.646 0.000 1.190 52 A CA 1.841 53.126 52.037 -1.254 0.000 0.647 52 A CB -1.911 16.268 19.000 -1.368 0.000 0.821 52 A HN 0.602 nan 8.150 nan 0.000 0.457 53 Y N -2.579 117.597 120.300 -0.208 0.000 2.632 53 Y HA -0.043 4.507 4.550 -0.000 0.000 0.301 53 Y C 1.315 177.306 175.900 0.151 0.000 1.172 53 Y CA 0.535 58.625 58.100 -0.017 0.000 1.328 53 Y CB -0.389 38.060 38.460 -0.019 0.000 1.016 53 Y HN 0.431 nan 8.280 nan 0.000 0.529 54 Y N -0.359 120.028 120.300 0.145 0.000 2.490 54 Y HA 0.445 4.995 4.550 -0.000 0.000 0.281 54 Y C 0.896 176.802 175.900 0.011 0.000 1.174 54 Y CA -0.356 57.844 58.100 0.167 0.000 1.295 54 Y CB -0.001 38.489 38.460 0.051 0.000 1.062 54 Y HN -0.027 nan 8.280 nan 0.000 0.522 55 A N 0.158 123.105 122.820 0.211 0.000 2.572 55 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 55 A C -1.269 176.447 177.584 0.219 0.000 1.072 55 A CA -0.713 51.440 52.037 0.192 0.000 0.691 55 A CB 0.963 20.183 19.000 0.367 0.000 1.291 55 A HN 0.161 nan 8.150 nan 0.000 0.404 56 I N -1.660 119.001 120.570 0.153 0.000 2.603 56 I HA 0.723 4.893 4.170 -0.000 0.000 0.300 56 I C -0.175 175.978 176.117 0.059 0.000 1.017 56 I CA -0.631 60.729 61.300 0.101 0.000 1.098 56 I CB 1.804 39.798 38.000 -0.011 0.000 1.279 56 I HN 0.714 nan 8.210 nan 0.000 0.437 57 E N 2.898 123.044 120.200 -0.091 0.000 2.316 57 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 57 E C 0.331 176.776 176.600 -0.258 0.000 1.029 57 E CA -0.403 55.719 56.400 -0.462 0.000 0.871 57 E CB 1.219 30.676 29.700 -0.404 0.000 1.022 57 E HN 0.716 nan 8.360 nan 0.000 0.418 58 V N 0.535 120.290 119.914 -0.264 0.000 3.477 58 V HA 0.190 4.310 4.120 -0.000 0.000 0.297 58 V C 0.406 176.429 176.094 -0.118 0.000 1.433 58 V CA -0.419 61.799 62.300 -0.137 0.000 1.052 58 V CB 0.400 32.172 31.823 -0.085 0.000 0.895 58 V HN 0.497 nan 8.190 nan 0.000 0.438 59 T N 3.681 118.142 114.554 -0.156 0.000 2.831 59 T HA 0.251 4.601 4.350 -0.000 0.000 0.291 59 T C 0.183 174.839 174.700 -0.072 0.000 0.981 59 T CA 0.574 62.612 62.100 -0.102 0.000 1.174 59 T CB -0.154 68.649 68.868 -0.108 0.000 0.929 59 T HN 0.758 nan 8.240 nan 0.000 0.532 60 K N 0.000 120.370 120.400 -0.049 0.000 2.780 60 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 60 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 60 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543