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 3ngp_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLVLYDY QEKSPRELTV KKGDILTLLN STNKDWWKIE VNGRQGFVPA DATA SEQUENCE AYLKKLD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.580 176.600 -0.034 0.000 0.988 6 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 6 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 7 E N 2.741 122.913 120.200 -0.047 0.000 2.223 7 E HA 0.232 4.604 4.350 0.037 0.000 0.282 7 E C -0.496 176.081 176.600 -0.038 0.000 1.046 7 E CA -0.350 56.020 56.400 -0.050 0.000 0.857 7 E CB 0.546 30.198 29.700 -0.080 0.000 1.055 7 E HN 0.309 nan 8.360 nan 0.000 0.409 8 L N 4.494 125.704 121.223 -0.021 0.000 2.349 8 L HA 0.374 4.736 4.340 0.037 0.000 0.275 8 L C -0.104 176.774 176.870 0.013 0.000 1.115 8 L CA -0.567 54.270 54.840 -0.004 0.000 0.820 8 L CB 1.182 43.240 42.059 -0.001 0.000 1.135 8 L HN 0.366 nan 8.230 nan 0.000 0.445 9 V N 4.697 124.632 119.914 0.035 0.000 2.656 9 V HA 0.461 4.603 4.120 0.037 0.000 0.307 9 V C -0.852 175.277 176.094 0.059 0.000 1.051 9 V CA -0.745 61.603 62.300 0.080 0.000 0.893 9 V CB 2.301 34.221 31.823 0.161 0.000 0.999 9 V HN 0.544 nan 8.190 nan 0.000 0.426 10 L N 6.990 128.241 121.223 0.046 0.000 2.289 10 L HA 0.630 4.992 4.340 0.037 0.000 0.285 10 L C -0.416 176.448 176.870 -0.010 0.000 1.049 10 L CA 0.213 55.058 54.840 0.009 0.000 0.804 10 L CB 1.726 43.776 42.059 -0.014 0.000 1.195 10 L HN 0.505 nan 8.230 nan 0.000 0.428 11 V N 7.143 127.049 119.914 -0.015 0.000 2.432 11 V HA 0.119 4.261 4.120 0.037 0.000 0.271 11 V C 1.270 177.297 176.094 -0.111 0.000 1.046 11 V CA -0.162 62.122 62.300 -0.026 0.000 0.945 11 V CB 0.974 32.812 31.823 0.025 0.000 0.992 11 V HN 0.837 nan 8.190 nan 0.000 0.471 12 L N 4.594 125.654 121.223 -0.271 0.000 2.162 12 L HA 0.131 4.494 4.340 0.037 0.000 0.205 12 L C -0.127 176.375 176.870 -0.613 0.000 1.086 12 L CA 1.166 55.630 54.840 -0.628 0.000 0.778 12 L CB -0.093 41.233 42.059 -1.223 0.000 0.928 12 L HN 0.552 nan 8.230 nan 0.000 0.446 13 Y N -1.752 118.626 120.300 0.129 0.000 2.534 13 Y HA 0.329 4.895 4.550 0.025 0.000 0.345 13 Y C -0.479 175.581 175.900 0.266 0.000 1.031 13 Y CA -2.334 55.870 58.100 0.173 0.000 1.022 13 Y CB 0.439 38.986 38.460 0.144 0.000 1.292 13 Y HN -0.177 nan 8.280 nan 0.000 0.459 14 D N 1.235 121.836 120.400 0.335 0.000 2.525 14 D HA -0.013 4.650 4.640 0.037 0.000 0.235 14 D C -1.073 175.369 176.300 0.236 0.000 1.137 14 D CA 0.953 55.083 54.000 0.217 0.000 0.868 14 D CB 0.293 41.172 40.800 0.131 0.000 1.180 14 D HN 0.513 nan 8.370 nan 0.000 0.465 15 Y N 1.507 121.768 120.300 -0.064 0.000 2.373 15 Y HA 0.274 4.839 4.550 0.026 0.000 0.336 15 Y C -0.760 175.057 175.900 -0.139 0.000 0.979 15 Y CA -1.076 56.851 58.100 -0.289 0.000 1.080 15 Y CB 1.558 39.640 38.460 -0.630 0.000 1.190 15 Y HN 0.141 nan 8.280 nan 0.000 0.446 16 Q N 5.191 124.489 119.800 -0.835 0.000 2.278 16 Q HA 0.248 4.610 4.340 0.037 0.000 0.257 16 Q C -0.717 174.832 176.000 -0.751 0.000 0.928 16 Q CA -0.562 54.904 55.803 -0.561 0.000 0.932 16 Q CB 0.773 29.319 28.738 -0.320 0.000 1.221 16 Q HN 0.732 nan 8.270 nan 0.000 0.434 17 E N 2.910 122.928 120.200 -0.304 0.000 2.481 17 E HA -0.072 4.301 4.350 0.037 0.000 0.263 17 E C -0.544 176.017 176.600 -0.065 0.000 0.992 17 E CA 0.329 56.690 56.400 -0.065 0.000 0.938 17 E CB 0.676 30.406 29.700 0.050 0.000 0.933 17 E HN 0.674 nan 8.360 nan 0.000 0.453 18 K N 0.989 121.422 120.400 0.056 0.000 2.438 18 K HA 0.109 4.451 4.320 0.037 0.000 0.206 18 K C -0.356 176.275 176.600 0.052 0.000 1.081 18 K CA 0.179 56.495 56.287 0.048 0.000 1.053 18 K CB 1.004 33.563 32.500 0.099 0.000 0.908 18 K HN 0.671 nan 8.250 nan 0.000 0.556 19 S N -1.056 114.682 115.700 0.062 0.000 2.615 19 S HA 0.341 4.834 4.470 0.037 0.000 0.269 19 S C -2.714 171.909 174.600 0.038 0.000 1.161 19 S CA -1.110 57.104 58.200 0.023 0.000 0.817 19 S CB 1.717 64.903 63.200 -0.025 0.000 1.131 19 S HN -0.289 nan 8.310 nan 0.000 0.467 20 P HA 0.083 nan 4.420 nan 0.000 0.222 20 P C 0.781 178.119 177.300 0.064 0.000 1.147 20 P CA 0.815 63.935 63.100 0.034 0.000 0.790 20 P CB 0.051 31.761 31.700 0.017 0.000 0.780 21 R N -0.595 119.952 120.500 0.077 0.000 2.359 21 R HA 0.168 4.530 4.340 0.037 0.000 0.231 21 R C 0.289 176.744 176.300 0.257 0.000 0.913 21 R CA 0.105 56.303 56.100 0.164 0.000 1.075 21 R CB 0.242 30.651 30.300 0.182 0.000 1.087 21 R HN 0.408 nan 8.270 nan 0.000 0.515 22 E N 1.086 121.413 120.200 0.212 0.000 2.283 22 E HA 0.325 4.697 4.350 0.037 0.000 0.271 22 E C -0.655 176.085 176.600 0.233 0.000 1.031 22 E CA -0.446 56.135 56.400 0.302 0.000 0.868 22 E CB 1.769 31.691 29.700 0.369 0.000 1.094 22 E HN -0.026 nan 8.360 nan 0.000 0.401 23 L N 1.734 123.109 121.223 0.252 0.000 2.307 23 L HA 0.289 4.651 4.340 0.037 0.000 0.284 23 L C -0.094 176.898 176.870 0.202 0.000 1.023 23 L CA -0.588 54.355 54.840 0.173 0.000 0.810 23 L CB 1.871 44.003 42.059 0.122 0.000 1.231 23 L HN 0.494 nan 8.230 nan 0.000 0.423 24 T N 3.323 117.946 114.554 0.114 0.000 2.814 24 T HA 0.402 4.775 4.350 0.037 0.000 0.297 24 T C -0.121 174.627 174.700 0.079 0.000 0.956 24 T CA -0.302 61.841 62.100 0.071 0.000 1.123 24 T CB 0.794 69.667 68.868 0.008 0.000 0.902 24 T HN 0.410 nan 8.240 nan 0.000 0.528 25 V N 0.944 120.915 119.914 0.095 0.000 3.078 25 V HA 0.809 4.952 4.120 0.037 0.000 0.311 25 V C -1.116 175.023 176.094 0.075 0.000 1.138 25 V CA -1.257 61.090 62.300 0.079 0.000 1.007 25 V CB 2.419 34.292 31.823 0.084 0.000 1.045 25 V HN 0.464 nan 8.190 nan 0.000 0.432 26 K N 1.318 121.756 120.400 0.063 0.000 2.259 26 K HA 0.452 4.794 4.320 0.037 0.000 0.249 26 K C -0.564 176.074 176.600 0.064 0.000 0.942 26 K CA -0.873 55.453 56.287 0.064 0.000 0.816 26 K CB 2.131 34.658 32.500 0.045 0.000 1.155 26 K HN 0.966 nan 8.250 nan 0.000 0.428 27 K N 0.332 120.778 120.400 0.078 0.000 2.511 27 K HA -0.086 4.257 4.320 0.037 0.000 0.277 27 K C 0.757 177.372 176.600 0.025 0.000 1.025 27 K CA 1.739 58.058 56.287 0.053 0.000 1.112 27 K CB -0.223 32.324 32.500 0.077 0.000 0.859 27 K HN 0.790 nan 8.250 nan 0.000 0.485 28 G N 3.013 111.813 108.800 0.001 0.000 2.241 28 G HA2 -0.225 3.757 3.960 0.037 0.000 0.244 28 G HA3 -0.225 3.757 3.960 0.037 0.000 0.244 28 G C -0.329 174.575 174.900 0.006 0.000 0.998 28 G CA 0.163 45.262 45.100 -0.001 0.000 0.621 28 G HN 0.747 nan 8.290 nan 0.000 0.519 29 D N 0.955 121.364 120.400 0.015 0.000 2.423 29 D HA 0.389 5.051 4.640 0.037 0.000 0.238 29 D C 0.811 177.120 176.300 0.016 0.000 1.142 29 D CA 0.274 54.285 54.000 0.018 0.000 0.884 29 D CB 0.621 41.438 40.800 0.028 0.000 1.199 29 D HN 0.166 nan 8.370 nan 0.000 0.438 30 I N 3.060 123.639 120.570 0.015 0.000 2.339 30 I HA 0.285 4.477 4.170 0.037 0.000 0.290 30 I C 0.187 176.315 176.117 0.018 0.000 0.994 30 I CA -0.411 60.898 61.300 0.015 0.000 1.191 30 I CB 0.639 38.645 38.000 0.009 0.000 1.343 30 I HN 0.133 nan 8.210 nan 0.000 0.458 31 L N 4.670 125.908 121.223 0.025 0.000 2.286 31 L HA 0.624 4.986 4.340 0.037 0.000 0.265 31 L C 0.302 177.181 176.870 0.014 0.000 1.012 31 L CA -0.793 54.061 54.840 0.023 0.000 0.818 31 L CB 1.819 43.902 42.059 0.040 0.000 1.337 31 L HN 0.384 nan 8.230 nan 0.000 0.438 32 T N 1.920 116.475 114.554 0.001 0.000 2.799 32 T HA 0.410 4.782 4.350 0.037 0.000 0.286 32 T C -0.489 174.195 174.700 -0.027 0.000 0.973 32 T CA -0.333 61.758 62.100 -0.016 0.000 1.035 32 T CB 1.343 70.198 68.868 -0.023 0.000 0.932 32 T HN 0.232 nan 8.240 nan 0.000 0.469 33 L N 4.812 126.004 121.223 -0.051 0.000 2.319 33 L HA 0.361 4.723 4.340 0.037 0.000 0.280 33 L C 0.472 177.277 176.870 -0.109 0.000 1.099 33 L CA 0.240 55.023 54.840 -0.095 0.000 0.828 33 L CB 0.064 42.016 42.059 -0.178 0.000 1.150 33 L HN 0.720 nan 8.230 nan 0.000 0.442 34 L N 3.850 125.005 121.223 -0.113 0.000 2.286 34 L HA 0.292 4.654 4.340 0.037 0.000 0.203 34 L C 0.458 177.258 176.870 -0.115 0.000 1.068 34 L CA 0.140 54.916 54.840 -0.108 0.000 0.811 34 L CB 0.065 42.056 42.059 -0.113 0.000 0.989 34 L HN 0.696 nan 8.230 nan 0.000 0.467 35 N N -0.784 117.835 118.700 -0.135 0.000 2.554 35 N HA 0.061 4.823 4.740 0.037 0.000 0.271 35 N C -0.584 174.821 175.510 -0.175 0.000 1.081 35 N CA 0.246 53.227 53.050 -0.115 0.000 0.994 35 N CB 1.859 40.336 38.487 -0.017 0.000 1.641 35 N HN -0.074 nan 8.380 nan 0.000 0.511 36 S N 0.292 115.812 115.700 -0.299 0.000 2.754 36 S HA 0.034 4.527 4.470 0.037 0.000 0.247 36 S C 1.346 175.888 174.600 -0.097 0.000 1.031 36 S CA 0.225 58.110 58.200 -0.524 0.000 1.014 36 S CB -0.258 62.315 63.200 -1.046 0.000 0.918 36 S HN 0.608 nan 8.310 nan 0.000 0.519 37 T N -0.786 113.774 114.554 0.011 0.000 2.995 37 T HA 0.029 4.401 4.350 0.037 0.000 0.269 37 T C 0.708 175.494 174.700 0.142 0.000 1.091 37 T CA 0.367 62.507 62.100 0.066 0.000 1.128 37 T CB -0.511 68.387 68.868 0.050 0.000 0.891 37 T HN 0.411 nan 8.240 nan 0.000 0.492 38 N N 1.984 120.821 118.700 0.228 0.000 2.414 38 N HA 0.113 4.875 4.740 0.037 0.000 0.256 38 N C 1.122 176.856 175.510 0.374 0.000 1.029 38 N CA -0.294 52.919 53.050 0.272 0.000 0.948 38 N CB 1.408 40.073 38.487 0.297 0.000 1.102 38 N HN 0.569 nan 8.380 nan 0.000 0.496 39 K N 2.457 123.024 120.400 0.278 0.000 2.362 39 K HA -0.059 4.283 4.320 0.037 0.000 0.200 39 K C -0.085 176.601 176.600 0.143 0.000 1.046 39 K CA 1.041 57.498 56.287 0.283 0.000 0.952 39 K CB 0.384 32.985 32.500 0.168 0.000 0.753 39 K HN 0.380 nan 8.250 nan 0.000 0.466 40 D N -0.536 119.943 120.400 0.132 0.000 2.338 40 D HA 0.046 4.708 4.640 0.037 0.000 0.208 40 D C -0.504 175.679 176.300 -0.196 0.000 0.997 40 D CA 0.597 54.579 54.000 -0.030 0.000 0.880 40 D CB 0.284 41.147 40.800 0.105 0.000 0.980 40 D HN 0.175 nan 8.370 nan 0.000 0.509 41 W N 0.377 121.719 121.300 0.069 0.000 2.756 41 W HA 0.271 4.955 4.660 0.040 0.000 0.333 41 W C -0.952 175.827 176.519 0.432 0.000 1.025 41 W CA -0.918 56.512 57.345 0.142 0.000 1.246 41 W CB 1.085 30.615 29.460 0.117 0.000 1.358 41 W HN -0.252 nan 8.180 nan 0.000 0.444 42 W N 3.345 124.841 121.300 0.326 0.000 2.496 42 W HA 0.465 5.146 4.660 0.035 0.000 0.327 42 W C 0.039 176.636 176.519 0.130 0.000 1.086 42 W CA -2.135 55.334 57.345 0.207 0.000 1.222 42 W CB 1.181 30.680 29.460 0.064 0.000 1.304 42 W HN 0.068 nan 8.180 nan 0.000 0.547 43 K N 3.507 123.972 120.400 0.109 0.000 2.227 43 K HA 0.471 4.813 4.320 0.037 0.000 0.280 43 K C -0.588 175.909 176.600 -0.171 0.000 1.041 43 K CA -0.297 55.733 56.287 -0.428 0.000 0.905 43 K CB 0.378 32.511 32.500 -0.611 0.000 1.068 43 K HN 0.417 nan 8.250 nan 0.000 0.470 44 I N -0.314 120.161 120.570 -0.160 0.000 3.145 44 I HA 0.557 4.749 4.170 0.037 0.000 0.313 44 I C -1.158 174.917 176.117 -0.071 0.000 1.122 44 I CA -0.766 60.499 61.300 -0.057 0.000 0.987 44 I CB 2.003 40.024 38.000 0.036 0.000 1.236 44 I HN 0.628 nan 8.210 nan 0.000 0.453 45 E N 1.637 121.815 120.200 -0.038 0.000 2.292 45 E HA 0.795 5.167 4.350 0.037 0.000 0.272 45 E C -2.050 174.545 176.600 -0.009 0.000 0.881 45 E CA -0.899 55.483 56.400 -0.030 0.000 0.754 45 E CB 2.693 32.371 29.700 -0.036 0.000 1.201 45 E HN 0.769 nan 8.360 nan 0.000 0.425 46 V N 4.413 124.325 119.914 -0.002 0.000 3.023 46 V HA 0.277 4.420 4.120 0.037 0.000 0.294 46 V C -1.265 174.833 176.094 0.007 0.000 1.324 46 V CA -0.528 61.776 62.300 0.006 0.000 0.979 46 V CB 1.946 33.778 31.823 0.015 0.000 1.093 46 V HN 0.957 nan 8.190 nan 0.000 0.434 47 N N 4.089 122.793 118.700 0.006 0.000 2.721 47 N HA -0.191 4.572 4.740 0.037 0.000 0.249 47 N C 0.985 176.498 175.510 0.005 0.000 1.072 47 N CA 2.148 55.202 53.050 0.006 0.000 0.710 47 N CB -1.218 37.275 38.487 0.010 0.000 0.993 47 N HN 2.042 nan 8.380 nan 0.000 0.547 48 G N -1.258 107.543 108.800 0.001 0.000 2.143 48 G HA2 -0.360 3.622 3.960 0.037 0.000 0.248 48 G HA3 -0.360 3.622 3.960 0.037 0.000 0.248 48 G C 0.073 174.974 174.900 0.001 0.000 0.991 48 G CA 0.679 45.779 45.100 0.000 0.000 0.689 48 G HN 0.605 nan 8.290 nan 0.000 0.522 49 R N -0.459 120.043 120.500 0.002 0.000 2.740 49 R HA 0.649 5.011 4.340 0.037 0.000 0.282 49 R C -0.405 175.891 176.300 -0.007 0.000 0.969 49 R CA -0.692 55.411 56.100 0.004 0.000 0.918 49 R CB 1.408 31.717 30.300 0.015 0.000 1.175 49 R HN 0.340 nan 8.270 nan 0.000 0.464 50 Q N 0.245 120.037 119.800 -0.013 0.000 2.356 50 Q HA 0.666 5.028 4.340 0.037 0.000 0.270 50 Q C -0.569 175.398 176.000 -0.054 0.000 1.058 50 Q CA -0.832 54.941 55.803 -0.050 0.000 0.802 50 Q CB 2.855 31.557 28.738 -0.059 0.000 1.303 50 Q HN 0.878 nan 8.270 nan 0.000 0.444 51 G N 1.011 109.735 108.800 -0.126 0.000 2.427 51 G HA2 0.519 4.501 3.960 0.037 0.000 0.306 51 G HA3 0.519 4.501 3.960 0.037 0.000 0.306 51 G C -2.005 172.758 174.900 -0.228 0.000 1.280 51 G CA -0.670 44.374 45.100 -0.092 0.000 0.837 51 G HN 0.346 nan 8.290 nan 0.000 0.482 52 F N -0.427 119.620 119.950 0.162 0.000 2.480 52 F HA 0.755 5.303 4.527 0.036 0.000 0.329 52 F C 0.249 176.237 175.800 0.314 0.000 1.091 52 F CA -0.716 57.442 58.000 0.265 0.000 0.972 52 F CB 2.637 41.798 39.000 0.268 0.000 1.150 52 F HN 0.262 nan 8.300 nan 0.000 0.467 53 V N 2.723 122.868 119.914 0.386 0.000 2.888 53 V HA 0.421 4.563 4.120 0.037 0.000 0.309 53 V C -2.502 173.341 176.094 -0.418 0.000 1.114 53 V CA -2.322 59.907 62.300 -0.117 0.000 0.940 53 V CB 2.397 34.122 31.823 -0.163 0.000 1.021 53 V HN 0.455 nan 8.190 nan 0.000 0.426 54 P HA 0.168 nan 4.420 nan 0.000 0.268 54 P C 0.516 177.411 177.300 -0.675 0.000 1.204 54 P CA 0.049 62.411 63.100 -1.231 0.000 0.768 54 P CB 0.880 31.890 31.700 -1.150 0.000 0.842 55 A N 4.111 126.464 122.820 -0.778 0.000 2.070 55 A HA -0.148 4.194 4.320 0.037 0.000 0.220 55 A C 2.075 179.240 177.584 -0.699 0.000 1.159 55 A CA 1.889 53.282 52.037 -1.073 0.000 0.656 55 A CB -1.456 16.675 19.000 -1.449 0.000 0.800 55 A HN 0.551 nan 8.150 nan 0.000 0.453 56 A N -1.632 120.910 122.820 -0.463 0.000 2.076 56 A HA -0.087 4.256 4.320 0.037 0.000 0.220 56 A C 1.785 179.187 177.584 -0.304 0.000 1.160 56 A CA 1.298 53.129 52.037 -0.344 0.000 0.653 56 A CB -0.707 18.098 19.000 -0.325 0.000 0.801 56 A HN 0.639 nan 8.150 nan 0.000 0.455 57 Y N -0.839 119.299 120.300 -0.270 0.000 2.490 57 Y HA 0.377 4.940 4.550 0.022 0.000 0.281 57 Y C 0.375 176.128 175.900 -0.244 0.000 1.174 57 Y CA 0.116 58.125 58.100 -0.151 0.000 1.295 57 Y CB 0.050 38.422 38.460 -0.145 0.000 1.062 57 Y HN 0.107 nan 8.280 nan 0.000 0.522 58 L N 0.082 121.188 121.223 -0.195 0.000 2.354 58 L HA 0.580 4.942 4.340 0.037 0.000 0.264 58 L C -0.805 175.987 176.870 -0.131 0.000 1.008 58 L CA -1.313 53.438 54.840 -0.149 0.000 0.819 58 L CB 2.178 44.153 42.059 -0.141 0.000 1.339 58 L HN -0.308 nan 8.230 nan 0.000 0.420 59 K N 1.776 122.182 120.400 0.011 0.000 2.482 59 K HA 0.391 4.733 4.320 0.037 0.000 0.251 59 K C -1.203 175.492 176.600 0.157 0.000 0.936 59 K CA -0.590 55.741 56.287 0.074 0.000 0.791 59 K CB 1.619 34.115 32.500 -0.007 0.000 1.213 59 K HN 0.320 nan 8.250 nan 0.000 0.428 60 K N 3.465 123.995 120.400 0.216 0.000 2.401 60 K HA 0.186 4.528 4.320 0.037 0.000 0.278 60 K C -0.266 176.370 176.600 0.060 0.000 1.018 60 K CA -0.126 56.235 56.287 0.122 0.000 0.981 60 K CB 0.430 32.975 32.500 0.076 0.000 0.933 60 K HN 0.464 nan 8.250 nan 0.000 0.477 61 L N 3.311 124.555 121.223 0.034 0.000 2.281 61 L HA 0.231 4.593 4.340 0.037 0.000 0.285 61 L C 0.083 176.958 176.870 0.007 0.000 1.074 61 L CA -0.102 54.748 54.840 0.016 0.000 0.817 61 L CB 0.609 42.673 42.059 0.010 0.000 1.168 61 L HN 0.764 nan 8.230 nan 0.000 0.434 62 D N 0.000 120.404 120.400 0.007 0.000 6.856 62 D HA 0.000 4.662 4.640 0.037 0.000 0.175 62 D CA 0.000 54.005 54.000 0.009 0.000 0.868 62 D CB 0.000 40.803 40.800 0.004 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683