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 3erm_1_B DATA FIRST_RESID 19 DATA SEQUENCE DRKLADAHDQ XLELAELLTD VLIKNVPGLS EKHAEDASIY XAKNRAVFAA DATA SEQUENCE AFKNNATALS ELSE 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.309 176.300 0.015 0.000 2.045 19 D CA 0.000 54.009 54.000 0.015 0.000 0.868 19 D CB 0.000 40.806 40.800 0.010 0.000 0.688 20 R N 1.124 121.630 120.500 0.010 0.000 2.083 20 R HA -0.133 4.207 4.340 0.000 0.000 0.237 20 R C 2.036 178.334 176.300 -0.004 0.000 1.137 20 R CA 2.137 58.242 56.100 0.009 0.000 0.951 20 R CB -0.099 30.204 30.300 0.006 0.000 0.851 20 R HN 0.356 nan 8.270 nan 0.000 0.434 21 K N 0.139 120.532 120.400 -0.012 0.000 2.173 21 K HA -0.202 4.118 4.320 0.000 0.000 0.207 21 K C 1.918 178.485 176.600 -0.055 0.000 1.046 21 K CA 1.658 57.928 56.287 -0.027 0.000 0.929 21 K CB -0.385 32.102 32.500 -0.022 0.000 0.720 21 K HN 0.283 nan 8.250 nan 0.000 0.453 22 L N 0.774 121.964 121.223 -0.056 0.000 2.202 22 L HA 0.057 4.397 4.340 0.000 0.000 0.205 22 L C 2.826 179.581 176.870 -0.193 0.000 1.083 22 L CA 0.784 55.549 54.840 -0.126 0.000 0.790 22 L CB -0.356 41.665 42.059 -0.062 0.000 0.942 22 L HN 0.247 nan 8.230 nan 0.000 0.452 23 A N 1.190 124.004 122.820 -0.010 0.000 1.917 23 A HA -0.287 4.034 4.320 0.000 0.000 0.219 23 A C 1.814 179.419 177.584 0.034 0.000 1.182 23 A CA 2.296 54.394 52.037 0.101 0.000 0.633 23 A CB -0.782 18.269 19.000 0.085 0.000 0.819 23 A HN 0.624 nan 8.150 nan 0.000 0.448 24 D N -0.249 120.137 120.400 -0.023 0.000 2.269 24 D HA 0.167 4.807 4.640 0.000 0.000 0.208 24 D C 1.703 177.964 176.300 -0.065 0.000 0.963 24 D CA 1.016 55.001 54.000 -0.026 0.000 0.864 24 D CB -0.418 40.371 40.800 -0.019 0.000 0.936 24 D HN 0.388 nan 8.370 nan 0.000 0.505 25 A N 1.233 123.961 122.820 -0.154 0.000 1.869 25 A HA -0.301 4.020 4.320 0.000 0.000 0.218 25 A C 2.049 179.538 177.584 -0.158 0.000 1.203 25 A CA 1.875 53.785 52.037 -0.212 0.000 0.638 25 A CB -1.065 17.703 19.000 -0.386 0.000 0.831 25 A HN 0.403 nan 8.150 nan 0.000 0.450 26 H N -0.349 118.719 119.070 -0.003 0.000 2.423 26 H HA -0.071 4.485 4.556 0.000 0.000 0.297 26 H C 1.587 176.912 175.328 -0.005 0.000 1.075 26 H CA 1.351 57.397 56.048 -0.004 0.000 1.342 26 H CB -0.398 29.362 29.762 -0.002 0.000 1.395 26 H HN 0.468 nan 8.280 nan 0.000 0.530 27 D N 1.016 121.475 120.400 0.098 0.000 2.123 27 D HA -0.106 4.534 4.640 0.000 0.000 0.196 27 D C 1.524 177.842 176.300 0.030 0.000 0.992 27 D CA 0.798 54.830 54.000 0.053 0.000 0.833 27 D CB -0.207 40.612 40.800 0.032 0.000 0.954 27 D HN 0.297 nan 8.370 nan 0.000 0.455 31 E N 1.334 121.539 120.200 0.008 0.000 2.051 31 E HA -0.246 4.104 4.350 0.000 0.000 0.192 31 E C 2.074 178.670 176.600 -0.007 0.000 0.991 31 E CA 1.989 58.389 56.400 0.001 0.000 0.799 31 E CB 0.146 29.847 29.700 0.001 0.000 0.748 31 E HN 0.311 nan 8.360 nan 0.000 0.449 32 L N 1.231 122.448 121.223 -0.009 0.000 1.989 32 L HA -0.150 4.190 4.340 0.000 0.000 0.211 32 L C 2.415 179.270 176.870 -0.024 0.000 1.071 32 L CA 2.540 57.369 54.840 -0.019 0.000 0.749 32 L CB -1.028 41.018 42.059 -0.021 0.000 0.890 32 L HN 0.209 nan 8.230 nan 0.000 0.431 33 A N -0.770 122.037 122.820 -0.021 0.000 1.915 33 A HA -0.366 3.954 4.320 0.000 0.000 0.220 33 A C 2.377 179.953 177.584 -0.013 0.000 1.198 33 A CA 2.407 54.432 52.037 -0.020 0.000 0.647 33 A CB -0.986 18.009 19.000 -0.010 0.000 0.825 33 A HN 0.713 nan 8.150 nan 0.000 0.456 34 E N -0.464 119.731 120.200 -0.009 0.000 2.072 34 E HA -0.122 4.228 4.350 0.000 0.000 0.190 34 E C 2.025 178.619 176.600 -0.010 0.000 0.982 34 E CA 1.003 57.399 56.400 -0.007 0.000 0.803 34 E CB -0.176 29.521 29.700 -0.005 0.000 0.755 34 E HN 0.669 nan 8.360 nan 0.000 0.453 35 L N 0.629 121.843 121.223 -0.015 0.000 2.017 35 L HA -0.199 4.141 4.340 0.000 0.000 0.208 35 L C 2.637 179.494 176.870 -0.021 0.000 1.073 35 L CA 0.376 55.205 54.840 -0.018 0.000 0.745 35 L CB -0.506 41.539 42.059 -0.023 0.000 0.894 35 L HN 0.251 nan 8.230 nan 0.000 0.432 36 L N 0.038 121.245 121.223 -0.026 0.000 2.013 36 L HA -0.240 4.101 4.340 0.000 0.000 0.212 36 L C 2.597 179.458 176.870 -0.014 0.000 1.073 36 L CA 2.185 57.008 54.840 -0.028 0.000 0.753 36 L CB -1.303 40.734 42.059 -0.037 0.000 0.890 36 L HN 0.259 nan 8.230 nan 0.000 0.432 37 T N -0.864 113.685 114.554 -0.008 0.000 2.759 37 T HA -0.206 4.144 4.350 0.000 0.000 0.269 37 T C 1.528 176.228 174.700 0.000 0.000 1.042 37 T CA 1.652 63.752 62.100 0.001 0.000 1.140 37 T CB -0.281 68.588 68.868 0.003 0.000 0.864 37 T HN 0.350 nan 8.240 nan 0.000 0.455 38 D N 0.464 120.861 120.400 -0.005 0.000 2.117 38 D HA -0.093 4.547 4.640 0.000 0.000 0.197 38 D C 2.282 178.579 176.300 -0.005 0.000 0.987 38 D CA 1.211 55.207 54.000 -0.005 0.000 0.829 38 D CB -0.202 40.593 40.800 -0.008 0.000 0.961 38 D HN 0.342 nan 8.370 nan 0.000 0.460 39 V N -0.835 119.073 119.914 -0.010 0.000 2.515 39 V HA -0.138 3.983 4.120 0.000 0.000 0.250 39 V C 2.010 178.103 176.094 -0.002 0.000 1.058 39 V CA 1.181 63.475 62.300 -0.010 0.000 1.064 39 V CB -0.692 31.119 31.823 -0.021 0.000 0.675 39 V HN 0.188 nan 8.190 nan 0.000 0.461 40 L N -0.355 120.870 121.223 0.003 0.000 2.005 40 L HA -0.040 4.300 4.340 0.000 0.000 0.207 40 L C 2.735 179.615 176.870 0.016 0.000 1.072 40 L CA 2.069 56.917 54.840 0.014 0.000 0.744 40 L CB -0.568 41.503 42.059 0.020 0.000 0.895 40 L HN 0.235 nan 8.230 nan 0.000 0.433 41 I N 0.071 120.649 120.570 0.013 0.000 2.145 41 I HA -0.380 3.790 4.170 0.000 0.000 0.244 41 I C 2.607 178.729 176.117 0.009 0.000 1.075 41 I CA 1.639 62.946 61.300 0.011 0.000 1.332 41 I CB -0.395 37.609 38.000 0.006 0.000 1.033 41 I HN 0.267 nan 8.210 nan 0.000 0.410 42 K N 0.216 120.619 120.400 0.005 0.000 2.147 42 K HA -0.110 4.210 4.320 0.000 0.000 0.205 42 K C 1.467 178.070 176.600 0.006 0.000 1.049 42 K CA 1.172 57.461 56.287 0.003 0.000 0.936 42 K CB -0.082 32.418 32.500 -0.000 0.000 0.722 42 K HN 0.446 nan 8.250 nan 0.000 0.446 43 N N -0.107 118.598 118.700 0.009 0.000 2.273 43 N HA 0.026 4.766 4.740 0.000 0.000 0.192 43 N C -0.527 174.992 175.510 0.016 0.000 1.132 43 N CA 0.230 53.286 53.050 0.011 0.000 0.887 43 N CB 1.311 39.804 38.487 0.009 0.000 1.048 43 N HN -0.135 nan 8.380 nan 0.000 0.490 44 V N 3.956 123.882 119.914 0.019 0.000 2.288 44 V HA 0.320 4.441 4.120 0.000 0.000 0.266 44 V C -2.267 173.840 176.094 0.022 0.000 1.048 44 V CA -1.633 60.681 62.300 0.023 0.000 0.842 44 V CB 0.753 32.594 31.823 0.030 0.000 1.064 44 V HN -0.075 nan 8.190 nan 0.000 0.472 45 P HA 0.302 nan 4.420 nan 0.000 0.269 45 P C 1.155 178.467 177.300 0.021 0.000 1.209 45 P CA 1.020 64.130 63.100 0.017 0.000 0.776 45 P CB 0.897 32.605 31.700 0.014 0.000 0.876 46 G N 0.903 109.715 108.800 0.020 0.000 2.234 46 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 46 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 46 G C -0.068 174.854 174.900 0.036 0.000 0.987 46 G CA 0.059 45.173 45.100 0.024 0.000 0.625 46 G HN 0.618 nan 8.290 nan 0.000 0.532 47 L N 2.875 124.122 121.223 0.041 0.000 2.410 47 L HA 0.632 4.973 4.340 0.000 0.000 0.273 47 L C 1.122 178.020 176.870 0.047 0.000 1.152 47 L CA 0.232 55.111 54.840 0.064 0.000 0.855 47 L CB 0.860 42.955 42.059 0.060 0.000 1.129 47 L HN 0.702 nan 8.230 nan 0.000 0.463 48 S N 2.812 118.541 115.700 0.048 0.000 2.614 48 S HA 0.134 4.604 4.470 0.000 0.000 0.265 48 S C 0.954 175.540 174.600 -0.023 0.000 1.303 48 S CA 0.175 58.354 58.200 -0.035 0.000 1.000 48 S CB 0.725 63.824 63.200 -0.168 0.000 0.935 48 S HN 0.833 nan 8.310 nan 0.000 0.551 49 E N 1.199 121.375 120.200 -0.039 0.000 2.085 49 E HA -0.248 4.102 4.350 0.000 0.000 0.194 49 E C 1.960 178.545 176.600 -0.024 0.000 0.994 49 E CA 1.437 57.824 56.400 -0.022 0.000 0.801 49 E CB -0.211 29.474 29.700 -0.025 0.000 0.743 49 E HN 0.801 nan 8.360 nan 0.000 0.453 50 K N -0.192 120.162 120.400 -0.076 0.000 2.057 50 K HA -0.214 4.106 4.320 0.000 0.000 0.207 50 K C 1.887 178.496 176.600 0.015 0.000 1.049 50 K CA 1.856 58.100 56.287 -0.071 0.000 0.931 50 K CB -0.315 32.092 32.500 -0.156 0.000 0.714 50 K HN 0.370 nan 8.250 nan 0.000 0.440 51 H N -0.426 118.646 119.070 0.003 0.000 2.389 51 H HA -0.038 4.518 4.556 0.000 0.000 0.299 51 H C 2.149 177.481 175.328 0.006 0.000 1.081 51 H CA 0.778 56.828 56.048 0.003 0.000 1.345 51 H CB 0.078 29.840 29.762 0.001 0.000 1.393 51 H HN 0.428 nan 8.280 nan 0.000 0.520 52 A N 1.222 124.116 122.820 0.124 0.000 1.883 52 A HA -0.249 4.071 4.320 0.000 0.000 0.217 52 A C 2.083 179.698 177.584 0.052 0.000 1.186 52 A CA 1.892 53.970 52.037 0.069 0.000 0.624 52 A CB -0.503 18.522 19.000 0.042 0.000 0.822 52 A HN 0.446 nan 8.150 nan 0.000 0.444 53 E N -0.185 120.041 120.200 0.044 0.000 2.033 53 E HA -0.245 4.106 4.350 0.000 0.000 0.199 53 E C 1.708 178.339 176.600 0.051 0.000 1.011 53 E CA 1.573 57.994 56.400 0.035 0.000 0.815 53 E CB -0.215 29.500 29.700 0.025 0.000 0.755 53 E HN 0.553 nan 8.360 nan 0.000 0.451 54 D N -0.130 120.313 120.400 0.073 0.000 2.133 54 D HA -0.209 4.431 4.640 0.000 0.000 0.195 54 D C 1.741 178.097 176.300 0.093 0.000 0.997 54 D CA 1.488 55.540 54.000 0.085 0.000 0.840 54 D CB -0.366 40.496 40.800 0.102 0.000 0.947 54 D HN 0.255 nan 8.370 nan 0.000 0.452 55 A N 0.309 123.175 122.820 0.077 0.000 1.872 55 A HA -0.103 4.217 4.320 0.000 0.000 0.214 55 A C 2.450 180.073 177.584 0.065 0.000 1.187 55 A CA 1.661 53.743 52.037 0.075 0.000 0.614 55 A CB -0.531 18.498 19.000 0.048 0.000 0.826 55 A HN 0.155 nan 8.150 nan 0.000 0.442 56 S N -0.136 115.582 115.700 0.029 0.000 2.368 56 S HA -0.106 4.364 4.470 0.000 0.000 0.225 56 S C 1.823 176.410 174.600 -0.021 0.000 1.030 56 S CA 1.465 59.658 58.200 -0.013 0.000 0.999 56 S CB -0.460 62.736 63.200 -0.007 0.000 0.844 56 S HN 0.520 nan 8.310 nan 0.000 0.459 57 I N -0.131 120.451 120.570 0.020 0.000 2.226 57 I HA -0.135 4.035 4.170 0.000 0.000 0.245 57 I C 1.525 177.651 176.117 0.014 0.000 1.100 57 I CA 0.738 62.048 61.300 0.018 0.000 1.374 57 I CB -0.266 37.758 38.000 0.040 0.000 1.057 57 I HN 0.295 nan 8.210 nan 0.000 0.413 61 K N 0.480 120.816 120.400 -0.108 0.000 2.280 61 K HA -0.020 4.300 4.320 0.000 0.000 0.202 61 K C 0.186 176.735 176.600 -0.085 0.000 1.047 61 K CA 1.525 57.763 56.287 -0.081 0.000 0.942 61 K CB -0.079 32.355 32.500 -0.109 0.000 0.739 61 K HN 0.432 nan 8.250 nan 0.000 0.457 62 N N 0.681 119.315 118.700 -0.110 0.000 2.401 62 N HA 0.025 4.765 4.740 0.000 0.000 0.264 62 N C 0.539 176.159 175.510 0.184 0.000 1.238 62 N CA -0.061 52.999 53.050 0.017 0.000 0.889 62 N CB 0.730 39.227 38.487 0.018 0.000 1.196 62 N HN 0.313 nan 8.380 nan 0.000 0.511 63 R N 0.049 120.605 120.500 0.093 0.000 2.096 63 R HA 0.009 4.349 4.340 0.000 0.000 0.235 63 R C 1.742 178.143 176.300 0.169 0.000 1.127 63 R CA 1.545 57.724 56.100 0.133 0.000 0.968 63 R CB -0.294 30.041 30.300 0.057 0.000 0.861 63 R HN 0.003 nan 8.270 nan 0.000 0.440 64 A N 1.326 124.207 122.820 0.103 0.000 1.929 64 A HA 0.010 4.330 4.320 0.000 0.000 0.216 64 A C 2.381 180.007 177.584 0.069 0.000 1.176 64 A CA 1.196 53.279 52.037 0.077 0.000 0.628 64 A CB -0.342 18.681 19.000 0.039 0.000 0.816 64 A HN 0.176 nan 8.150 nan 0.000 0.444 65 V N -1.092 118.853 119.914 0.052 0.000 2.295 65 V HA -0.242 3.878 4.120 0.000 0.000 0.246 65 V C 2.303 178.347 176.094 -0.084 0.000 1.049 65 V CA 2.118 64.389 62.300 -0.049 0.000 1.024 65 V CB -0.960 30.788 31.823 -0.124 0.000 0.648 65 V HN 0.576 nan 8.190 nan 0.000 0.447 66 F N 0.722 120.669 119.950 -0.005 0.000 2.134 66 F HA -0.148 4.380 4.527 0.000 0.000 0.299 66 F C 2.454 178.339 175.800 0.141 0.000 1.097 66 F CA 1.453 59.461 58.000 0.013 0.000 1.264 66 F CB -1.034 38.035 39.000 0.116 0.000 1.001 66 F HN 0.092 nan 8.300 nan 0.000 0.479 67 A N 0.134 123.156 122.820 0.336 0.000 1.892 67 A HA -0.188 4.132 4.320 0.000 0.000 0.218 67 A C 2.418 180.108 177.584 0.177 0.000 1.188 67 A CA 2.140 54.337 52.037 0.266 0.000 0.631 67 A CB -1.369 17.726 19.000 0.157 0.000 0.822 67 A HN 0.334 nan 8.150 nan 0.000 0.447 68 A N -0.483 122.387 122.820 0.085 0.000 1.930 68 A HA 0.229 4.549 4.320 0.000 0.000 0.217 68 A C 2.494 180.077 177.584 -0.002 0.000 1.175 68 A CA 1.932 53.987 52.037 0.031 0.000 0.627 68 A CB -0.944 18.052 19.000 -0.006 0.000 0.815 68 A HN 1.055 nan 8.150 nan 0.000 0.443 69 A N -0.979 121.796 122.820 -0.075 0.000 1.877 69 A HA 0.007 4.327 4.320 0.000 0.000 0.216 69 A C 1.935 179.451 177.584 -0.113 0.000 1.186 69 A CA 1.570 53.502 52.037 -0.175 0.000 0.620 69 A CB -0.726 18.042 19.000 -0.387 0.000 0.822 69 A HN 0.436 nan 8.150 nan 0.000 0.443 70 F N 0.048 120.025 119.950 0.044 0.000 2.146 70 F HA -0.031 4.496 4.527 0.000 0.000 0.298 70 F C 2.167 177.986 175.800 0.032 0.000 1.096 70 F CA 1.528 59.559 58.000 0.053 0.000 1.275 70 F CB -0.354 38.691 39.000 0.077 0.000 1.008 70 F HN 0.149 nan 8.300 nan 0.000 0.480 71 K N 0.414 120.947 120.400 0.221 0.000 1.974 71 K HA -0.236 4.084 4.320 0.000 0.000 0.226 71 K C 1.728 178.378 176.600 0.084 0.000 1.039 71 K CA 2.243 58.605 56.287 0.124 0.000 1.022 71 K CB -0.314 32.238 32.500 0.087 0.000 0.746 71 K HN 0.287 nan 8.250 nan 0.000 0.445 72 N N -0.233 118.497 118.700 0.051 0.000 2.428 72 N HA -0.050 4.690 4.740 0.000 0.000 0.181 72 N C -0.165 175.353 175.510 0.013 0.000 1.028 72 N CA 0.612 53.679 53.050 0.028 0.000 0.877 72 N CB -0.256 38.241 38.487 0.017 0.000 1.064 72 N HN 0.440 nan 8.380 nan 0.000 0.434 73 N N -2.407 116.288 118.700 -0.007 0.000 2.367 73 N HA 0.572 5.312 4.740 0.000 0.000 0.278 73 N C -0.258 175.213 175.510 -0.065 0.000 1.117 73 N CA -0.564 52.469 53.050 -0.028 0.000 0.867 73 N CB 2.060 40.532 38.487 -0.025 0.000 1.649 73 N HN 0.033 nan 8.380 nan 0.000 0.479 74 A N 0.973 123.748 122.820 -0.074 0.000 1.969 74 A HA -0.123 4.197 4.320 0.000 0.000 0.218 74 A C 2.073 179.584 177.584 -0.122 0.000 1.169 74 A CA 1.958 53.925 52.037 -0.117 0.000 0.635 74 A CB -1.131 17.813 19.000 -0.093 0.000 0.810 74 A HN 0.891 nan 8.150 nan 0.000 0.445 75 T N -2.588 111.914 114.554 -0.086 0.000 3.098 75 T HA 0.198 4.548 4.350 0.000 0.000 0.266 75 T C 1.562 176.208 174.700 -0.090 0.000 1.145 75 T CA 1.200 63.252 62.100 -0.079 0.000 1.092 75 T CB -0.389 68.447 68.868 -0.054 0.000 0.908 75 T HN 0.509 nan 8.240 nan 0.000 0.526 76 A N 1.185 123.942 122.820 -0.105 0.000 2.121 76 A HA 0.247 4.567 4.320 0.000 0.000 0.218 76 A C 2.252 179.734 177.584 -0.169 0.000 1.154 76 A CA 0.727 52.695 52.037 -0.115 0.000 0.679 76 A CB -0.748 18.190 19.000 -0.104 0.000 0.795 76 A HN 0.618 nan 8.150 nan 0.000 0.458 77 L N -0.491 120.604 121.223 -0.213 0.000 2.201 77 L HA -0.162 4.178 4.340 0.000 0.000 0.212 77 L C 2.656 179.427 176.870 -0.164 0.000 1.105 77 L CA 1.033 55.713 54.840 -0.266 0.000 0.775 77 L CB -0.577 41.308 42.059 -0.289 0.000 0.913 77 L HN 0.326 nan 8.230 nan 0.000 0.440 78 S N 0.252 115.884 115.700 -0.113 0.000 2.414 78 S HA -0.315 4.155 4.470 0.000 0.000 0.241 78 S C 1.742 176.304 174.600 -0.063 0.000 1.079 78 S CA 1.975 60.131 58.200 -0.073 0.000 1.087 78 S CB -0.394 62.771 63.200 -0.059 0.000 0.927 78 S HN 0.549 nan 8.310 nan 0.000 0.456 79 E N 0.500 120.655 120.200 -0.076 0.000 2.338 79 E HA 0.041 4.392 4.350 0.000 0.000 0.197 79 E C 0.006 176.579 176.600 -0.045 0.000 1.007 79 E CA 0.021 56.387 56.400 -0.056 0.000 0.849 79 E CB -0.246 29.419 29.700 -0.058 0.000 0.774 79 E HN 0.480 nan 8.360 nan 0.000 0.506 80 L N 2.105 123.293 121.223 -0.059 0.000 2.540 80 L HA -0.028 4.313 4.340 0.000 0.000 0.276 80 L C 0.361 177.247 176.870 0.028 0.000 1.212 80 L CA -0.073 54.765 54.840 -0.004 0.000 0.893 80 L CB 0.244 42.315 42.059 0.019 0.000 1.138 80 L HN 0.029 nan 8.230 nan 0.000 0.491 81 S N 2.625 118.358 115.700 0.054 0.000 2.448 81 S HA 0.697 5.168 4.470 0.000 0.000 0.320 81 S C -0.552 174.086 174.600 0.064 0.000 1.071 81 S CA -0.704 57.523 58.200 0.045 0.000 1.113 81 S CB 1.891 65.112 63.200 0.035 0.000 0.972 81 S HN 0.715 nan 8.310 nan 0.000 0.465 82 E N 0.000 120.227 120.200 0.045 0.000 2.725 82 E HA 0.000 4.350 4.350 0.000 0.000 0.291 82 E CA 0.000 56.422 56.400 0.038 0.000 0.976 82 E CB 0.000 29.730 29.700 0.050 0.000 0.812 82 E HN 0.000 nan 8.360 nan 0.000 0.440