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_C 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 0.000 176.302 176.300 0.003 0.000 2.045 19 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 19 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 20 R N 1.192 121.695 120.500 0.005 0.000 2.096 20 R HA 0.038 4.378 4.340 0.000 0.000 0.229 20 R C 1.703 178.011 176.300 0.012 0.000 1.134 20 R CA 1.677 57.782 56.100 0.008 0.000 0.917 20 R CB -0.189 30.115 30.300 0.007 0.000 0.832 20 R HN -0.041 nan 8.270 nan 0.000 0.430 21 K N 0.427 120.834 120.400 0.012 0.000 2.519 21 K HA -0.074 4.246 4.320 0.000 0.000 0.196 21 K C 1.833 178.446 176.600 0.021 0.000 1.041 21 K CA 0.733 57.028 56.287 0.015 0.000 0.954 21 K CB -0.118 32.388 32.500 0.011 0.000 0.774 21 K HN 0.225 nan 8.250 nan 0.000 0.480 22 L N -0.036 121.199 121.223 0.021 0.000 2.109 22 L HA -0.076 4.265 4.340 0.000 0.000 0.207 22 L C 2.355 179.258 176.870 0.054 0.000 1.086 22 L CA 1.342 56.199 54.840 0.029 0.000 0.760 22 L CB -0.599 41.467 42.059 0.011 0.000 0.910 22 L HN 0.037 nan 8.230 nan 0.000 0.437 23 A N 0.165 123.012 122.820 0.046 0.000 1.883 23 A HA -0.254 4.066 4.320 0.000 0.000 0.217 23 A C 1.937 179.571 177.584 0.083 0.000 1.186 23 A CA 2.196 54.276 52.037 0.072 0.000 0.624 23 A CB -0.715 18.312 19.000 0.045 0.000 0.822 23 A HN 0.465 nan 8.150 nan 0.000 0.444 24 D N 0.237 120.665 120.400 0.048 0.000 2.178 24 D HA 0.038 4.678 4.640 0.000 0.000 0.202 24 D C 2.034 178.351 176.300 0.027 0.000 0.974 24 D CA 1.311 55.328 54.000 0.029 0.000 0.841 24 D CB -0.549 40.261 40.800 0.017 0.000 0.953 24 D HN 0.466 nan 8.370 nan 0.000 0.478 25 A N 0.756 123.602 122.820 0.044 0.000 1.854 25 A HA -0.206 4.114 4.320 0.000 0.000 0.214 25 A C 2.114 179.735 177.584 0.062 0.000 1.192 25 A CA 1.459 53.521 52.037 0.042 0.000 0.611 25 A CB -1.060 17.967 19.000 0.045 0.000 0.832 25 A HN 0.356 nan 8.150 nan 0.000 0.442 26 H N -0.649 118.416 119.070 -0.007 0.000 2.353 26 H HA -0.193 4.363 4.556 0.000 0.000 0.298 26 H C 1.777 177.099 175.328 -0.010 0.000 1.103 26 H CA 1.887 57.931 56.048 -0.008 0.000 1.293 26 H CB -0.069 29.689 29.762 -0.005 0.000 1.372 26 H HN 0.469 nan 8.280 nan 0.000 0.501 27 D N 0.573 120.937 120.400 -0.060 0.000 2.117 27 D HA -0.114 4.526 4.640 0.000 0.000 0.197 27 D C 0.958 177.189 176.300 -0.114 0.000 0.987 27 D CA 0.611 54.541 54.000 -0.117 0.000 0.829 27 D CB 0.013 40.794 40.800 -0.030 0.000 0.961 27 D HN 0.388 nan 8.370 nan 0.000 0.460 31 E N 1.125 121.265 120.200 -0.100 0.000 2.110 31 E HA -0.219 4.131 4.350 0.000 0.000 0.193 31 E C 1.915 178.475 176.600 -0.066 0.000 0.988 31 E CA 1.735 58.093 56.400 -0.071 0.000 0.804 31 E CB 0.118 29.782 29.700 -0.060 0.000 0.745 31 E HN 0.295 nan 8.360 nan 0.000 0.458 32 L N 0.994 122.174 121.223 -0.072 0.000 2.005 32 L HA -0.083 4.258 4.340 0.000 0.000 0.207 32 L C 2.280 179.105 176.870 -0.075 0.000 1.072 32 L CA 1.990 56.787 54.840 -0.073 0.000 0.744 32 L CB -0.634 41.380 42.059 -0.076 0.000 0.895 32 L HN 0.036 nan 8.230 nan 0.000 0.433 33 A N -0.732 122.041 122.820 -0.078 0.000 1.917 33 A HA -0.312 4.008 4.320 0.000 0.000 0.219 33 A C 2.297 179.850 177.584 -0.052 0.000 1.182 33 A CA 2.102 54.098 52.037 -0.068 0.000 0.633 33 A CB -0.789 18.173 19.000 -0.063 0.000 0.819 33 A HN 0.636 nan 8.150 nan 0.000 0.448 34 E N -0.319 119.850 120.200 -0.051 0.000 2.072 34 E HA -0.077 4.273 4.350 0.000 0.000 0.190 34 E C 1.915 178.493 176.600 -0.037 0.000 0.982 34 E CA 0.891 57.267 56.400 -0.040 0.000 0.803 34 E CB -0.229 29.447 29.700 -0.041 0.000 0.755 34 E HN 0.606 nan 8.360 nan 0.000 0.453 35 L N 0.165 121.362 121.223 -0.043 0.000 2.046 35 L HA -0.183 4.157 4.340 0.000 0.000 0.208 35 L C 2.372 179.217 176.870 -0.041 0.000 1.077 35 L CA 0.425 55.240 54.840 -0.041 0.000 0.747 35 L CB -0.374 41.657 42.059 -0.046 0.000 0.896 35 L HN 0.268 nan 8.230 nan 0.000 0.432 36 L N -0.441 120.753 121.223 -0.049 0.000 1.994 36 L HA -0.198 4.142 4.340 0.000 0.000 0.208 36 L C 2.605 179.458 176.870 -0.029 0.000 1.071 36 L CA 2.072 56.883 54.840 -0.048 0.000 0.745 36 L CB -1.020 41.001 42.059 -0.064 0.000 0.892 36 L HN 0.185 nan 8.230 nan 0.000 0.431 37 T N -0.787 113.752 114.554 -0.024 0.000 2.653 37 T HA -0.293 4.057 4.350 0.000 0.000 0.268 37 T C 1.530 176.225 174.700 -0.008 0.000 1.035 37 T CA 1.832 63.926 62.100 -0.010 0.000 1.154 37 T CB -0.427 68.435 68.868 -0.010 0.000 0.862 37 T HN 0.502 nan 8.240 nan 0.000 0.441 38 D N 0.952 121.344 120.400 -0.014 0.000 2.092 38 D HA -0.129 4.511 4.640 0.000 0.000 0.193 38 D C 2.284 178.579 176.300 -0.009 0.000 0.994 38 D CA 1.895 55.888 54.000 -0.011 0.000 0.828 38 D CB -0.450 40.341 40.800 -0.016 0.000 0.963 38 D HN 0.322 nan 8.370 nan 0.000 0.450 39 V N -0.788 119.118 119.914 -0.015 0.000 2.343 39 V HA -0.168 3.952 4.120 0.000 0.000 0.247 39 V C 2.307 178.399 176.094 -0.003 0.000 1.051 39 V CA 1.213 63.505 62.300 -0.013 0.000 1.036 39 V CB -0.763 31.047 31.823 -0.023 0.000 0.654 39 V HN 0.174 nan 8.190 nan 0.000 0.451 40 L N 0.895 122.118 121.223 0.000 0.000 1.970 40 L HA -0.082 4.258 4.340 0.000 0.000 0.212 40 L C 2.630 179.510 176.870 0.016 0.000 1.071 40 L CA 2.669 57.516 54.840 0.012 0.000 0.751 40 L CB -1.280 40.790 42.059 0.018 0.000 0.889 40 L HN 0.659 nan 8.230 nan 0.000 0.432 41 I N -1.912 118.666 120.570 0.014 0.000 2.248 41 I HA -0.291 3.879 4.170 0.000 0.000 0.248 41 I C 2.094 178.218 176.117 0.012 0.000 1.107 41 I CA 1.785 63.094 61.300 0.016 0.000 1.373 41 I CB -0.437 37.570 38.000 0.013 0.000 1.055 41 I HN 0.154 nan 8.210 nan 0.000 0.418 42 K N 0.455 120.859 120.400 0.007 0.000 2.418 42 K HA 0.086 4.406 4.320 0.000 0.000 0.195 42 K C 0.982 177.585 176.600 0.006 0.000 1.035 42 K CA 0.544 56.833 56.287 0.005 0.000 1.003 42 K CB -0.092 32.408 32.500 0.000 0.000 0.793 42 K HN 0.527 nan 8.250 nan 0.000 0.494 43 N N 0.034 118.740 118.700 0.009 0.000 2.239 43 N HA 0.034 4.774 4.740 0.000 0.000 0.208 43 N C -0.554 174.965 175.510 0.015 0.000 1.200 43 N CA 0.229 53.285 53.050 0.011 0.000 0.895 43 N CB 1.468 39.961 38.487 0.010 0.000 1.085 43 N HN -0.164 nan 8.380 nan 0.000 0.500 44 V N 4.365 124.289 119.914 0.017 0.000 2.293 44 V HA 0.324 4.444 4.120 0.000 0.000 0.275 44 V C -2.310 173.795 176.094 0.018 0.000 1.021 44 V CA -1.591 60.720 62.300 0.019 0.000 0.815 44 V CB 1.166 33.002 31.823 0.023 0.000 1.025 44 V HN -0.061 nan 8.190 nan 0.000 0.448 45 P HA 0.247 nan 4.420 nan 0.000 0.268 45 P C 1.158 178.468 177.300 0.017 0.000 1.204 45 P CA 0.920 64.029 63.100 0.014 0.000 0.768 45 P CB 0.845 32.551 31.700 0.012 0.000 0.842 46 G N 1.375 110.187 108.800 0.019 0.000 2.228 46 G HA2 -0.309 3.651 3.960 0.000 0.000 0.270 46 G HA3 -0.309 3.651 3.960 0.000 0.000 0.270 46 G C 0.090 175.012 174.900 0.037 0.000 0.976 46 G CA 0.200 45.315 45.100 0.025 0.000 0.636 46 G HN 0.627 nan 8.290 nan 0.000 0.542 47 L N 2.313 123.558 121.223 0.037 0.000 2.525 47 L HA 0.535 4.875 4.340 0.000 0.000 0.278 47 L C 1.055 177.969 176.870 0.073 0.000 1.218 47 L CA 0.482 55.356 54.840 0.057 0.000 0.878 47 L CB 0.722 42.809 42.059 0.046 0.000 1.127 47 L HN 0.750 nan 8.230 nan 0.000 0.492 48 S N 3.372 119.147 115.700 0.124 0.000 2.610 48 S HA 0.198 4.668 4.470 0.000 0.000 0.273 48 S C 0.939 175.571 174.600 0.053 0.000 1.274 48 S CA 0.151 58.399 58.200 0.081 0.000 1.023 48 S CB 0.889 64.129 63.200 0.067 0.000 0.962 48 S HN 0.857 nan 8.310 nan 0.000 0.523 49 E N 1.817 122.025 120.200 0.015 0.000 2.049 49 E HA -0.252 4.098 4.350 0.000 0.000 0.198 49 E C 1.763 178.359 176.600 -0.006 0.000 1.007 49 E CA 1.258 57.661 56.400 0.005 0.000 0.809 49 E CB -0.210 29.485 29.700 -0.007 0.000 0.749 49 E HN 0.688 nan 8.360 nan 0.000 0.450 50 K N 0.210 120.579 120.400 -0.052 0.000 2.020 50 K HA -0.219 4.101 4.320 0.000 0.000 0.212 50 K C 2.026 178.589 176.600 -0.062 0.000 1.050 50 K CA 2.134 58.363 56.287 -0.096 0.000 0.929 50 K CB -0.568 31.817 32.500 -0.192 0.000 0.714 50 K HN 0.421 nan 8.250 nan 0.000 0.443 51 H N -0.505 118.568 119.070 0.005 0.000 2.387 51 H HA -0.094 4.462 4.556 0.000 0.000 0.299 51 H C 1.987 177.320 175.328 0.010 0.000 1.090 51 H CA 1.271 57.323 56.048 0.006 0.000 1.332 51 H CB 0.058 29.823 29.762 0.005 0.000 1.386 51 H HN 0.386 nan 8.280 nan 0.000 0.516 52 A N 1.212 124.108 122.820 0.128 0.000 1.858 52 A HA -0.238 4.082 4.320 0.000 0.000 0.216 52 A C 2.253 179.867 177.584 0.050 0.000 1.190 52 A CA 1.838 53.918 52.037 0.071 0.000 0.617 52 A CB -0.502 18.526 19.000 0.046 0.000 0.827 52 A HN 0.675 nan 8.150 nan 0.000 0.443 53 E N -0.411 119.810 120.200 0.036 0.000 2.106 53 E HA -0.249 4.101 4.350 0.000 0.000 0.192 53 E C 1.132 177.754 176.600 0.036 0.000 0.984 53 E CA 1.403 57.816 56.400 0.021 0.000 0.806 53 E CB -0.459 29.246 29.700 0.007 0.000 0.750 53 E HN 0.471 nan 8.360 nan 0.000 0.458 54 D N 1.417 121.849 120.400 0.053 0.000 2.106 54 D HA -0.172 4.468 4.640 0.000 0.000 0.191 54 D C 2.023 178.384 176.300 0.102 0.000 0.997 54 D CA 2.128 56.173 54.000 0.076 0.000 0.834 54 D CB -0.490 40.364 40.800 0.090 0.000 0.956 54 D HN 0.377 nan 8.370 nan 0.000 0.448 55 A N 0.399 123.277 122.820 0.098 0.000 1.933 55 A HA -0.162 4.158 4.320 0.000 0.000 0.218 55 A C 2.457 180.088 177.584 0.078 0.000 1.175 55 A CA 2.030 54.132 52.037 0.108 0.000 0.628 55 A CB -0.532 18.516 19.000 0.079 0.000 0.814 55 A HN 0.184 nan 8.150 nan 0.000 0.444 56 S N -0.022 115.694 115.700 0.028 0.000 2.368 56 S HA -0.104 4.366 4.470 0.000 0.000 0.224 56 S C 1.806 176.379 174.600 -0.044 0.000 1.029 56 S CA 1.368 59.549 58.200 -0.031 0.000 0.988 56 S CB -0.354 62.830 63.200 -0.027 0.000 0.838 56 S HN 0.490 nan 8.310 nan 0.000 0.462 57 I N 0.508 121.083 120.570 0.009 0.000 2.179 57 I HA -0.088 4.082 4.170 0.000 0.000 0.242 57 I C 1.532 177.655 176.117 0.010 0.000 1.088 57 I CA 0.704 62.010 61.300 0.010 0.000 1.357 57 I CB -1.560 36.468 38.000 0.047 0.000 1.051 57 I HN 0.278 nan 8.210 nan 0.000 0.409 61 K N 1.109 121.420 120.400 -0.148 0.000 2.360 61 K HA 0.043 4.363 4.320 0.000 0.000 0.201 61 K C 0.184 176.724 176.600 -0.101 0.000 1.046 61 K CA 1.292 57.519 56.287 -0.100 0.000 0.945 61 K CB -0.035 32.412 32.500 -0.088 0.000 0.750 61 K HN 0.447 nan 8.250 nan 0.000 0.464 62 N N 0.653 119.269 118.700 -0.141 0.000 2.480 62 N HA 0.040 4.780 4.740 0.000 0.000 0.281 62 N C 0.494 176.101 175.510 0.162 0.000 1.381 62 N CA -0.026 53.029 53.050 0.008 0.000 0.903 62 N CB 0.808 39.313 38.487 0.029 0.000 1.274 62 N HN 0.265 nan 8.380 nan 0.000 0.505 63 R N 0.018 120.556 120.500 0.062 0.000 2.115 63 R HA 0.054 4.394 4.340 0.000 0.000 0.230 63 R C 1.756 178.145 176.300 0.148 0.000 1.111 63 R CA 1.347 57.507 56.100 0.100 0.000 0.976 63 R CB -0.244 30.066 30.300 0.018 0.000 0.870 63 R HN 0.018 nan 8.270 nan 0.000 0.445 64 A N 1.536 124.416 122.820 0.100 0.000 1.902 64 A HA -0.049 4.271 4.320 0.000 0.000 0.217 64 A C 2.397 180.032 177.584 0.086 0.000 1.181 64 A CA 1.542 53.627 52.037 0.079 0.000 0.623 64 A CB -0.502 18.526 19.000 0.047 0.000 0.818 64 A HN 0.175 nan 8.150 nan 0.000 0.443 65 V N -1.164 118.801 119.914 0.085 0.000 2.261 65 V HA -0.255 3.865 4.120 0.000 0.000 0.246 65 V C 2.319 178.403 176.094 -0.017 0.000 1.047 65 V CA 2.178 64.478 62.300 0.001 0.000 1.015 65 V CB -1.107 30.674 31.823 -0.070 0.000 0.642 65 V HN 0.547 nan 8.190 nan 0.000 0.446 66 F N 0.886 120.862 119.950 0.043 0.000 2.126 66 F HA -0.156 4.371 4.527 0.000 0.000 0.299 66 F C 2.499 178.451 175.800 0.253 0.000 1.096 66 F CA 1.504 59.582 58.000 0.129 0.000 1.255 66 F CB -1.017 38.096 39.000 0.189 0.000 0.997 66 F HN 0.082 nan 8.300 nan 0.000 0.479 67 A N 0.011 123.044 122.820 0.355 0.000 1.948 67 A HA -0.185 4.135 4.320 0.000 0.000 0.220 67 A C 2.390 180.086 177.584 0.187 0.000 1.177 67 A CA 2.078 54.265 52.037 0.249 0.000 0.636 67 A CB -1.295 17.789 19.000 0.139 0.000 0.815 67 A HN 0.342 nan 8.150 nan 0.000 0.449 68 A N -0.546 122.339 122.820 0.108 0.000 1.929 68 A HA 0.300 4.620 4.320 0.000 0.000 0.216 68 A C 2.485 180.079 177.584 0.016 0.000 1.176 68 A CA 1.684 53.750 52.037 0.048 0.000 0.628 68 A CB -0.929 18.077 19.000 0.009 0.000 0.816 68 A HN 1.030 nan 8.150 nan 0.000 0.444 69 A N -0.884 121.909 122.820 -0.046 0.000 1.883 69 A HA -0.063 4.257 4.320 0.000 0.000 0.217 69 A C 1.911 179.409 177.584 -0.144 0.000 1.186 69 A CA 1.654 53.583 52.037 -0.180 0.000 0.624 69 A CB -0.758 18.014 19.000 -0.381 0.000 0.822 69 A HN 0.457 nan 8.150 nan 0.000 0.444 70 F N -0.336 119.630 119.950 0.027 0.000 2.325 70 F HA 0.028 4.555 4.527 0.000 0.000 0.299 70 F C 2.265 178.080 175.800 0.025 0.000 1.090 70 F CA 1.547 59.572 58.000 0.041 0.000 1.392 70 F CB -0.000 39.041 39.000 0.069 0.000 1.053 70 F HN 0.163 nan 8.300 nan 0.000 0.521 71 K N -0.140 120.376 120.400 0.194 0.000 2.076 71 K HA -0.107 4.213 4.320 0.000 0.000 0.204 71 K C 0.986 177.629 176.600 0.073 0.000 1.051 71 K CA 1.738 58.096 56.287 0.119 0.000 0.949 71 K CB 0.124 32.676 32.500 0.087 0.000 0.726 71 K HN 0.373 nan 8.250 nan 0.000 0.443 72 N N -1.991 116.736 118.700 0.044 0.000 2.707 72 N HA -0.133 4.607 4.740 0.000 0.000 0.330 72 N C -0.084 175.420 175.510 -0.010 0.000 0.667 72 N CA -0.338 52.724 53.050 0.019 0.000 1.417 72 N CB -0.892 37.604 38.487 0.015 0.000 1.416 72 N HN -0.141 nan 8.380 nan 0.000 1.551 73 N N 1.858 120.548 118.700 -0.017 0.000 2.335 73 N HA -0.049 4.691 4.740 0.000 0.000 0.286 73 N C 0.950 176.414 175.510 -0.077 0.000 1.186 73 N CA 0.630 53.657 53.050 -0.039 0.000 1.160 73 N CB -0.462 38.007 38.487 -0.031 0.000 1.425 73 N HN 0.523 nan 8.380 nan 0.000 0.499 74 A N 1.064 123.831 122.820 -0.088 0.000 1.978 74 A HA -0.187 4.134 4.320 0.000 0.000 0.220 74 A C 2.103 179.603 177.584 -0.140 0.000 1.170 74 A CA 1.995 53.950 52.037 -0.137 0.000 0.636 74 A CB -0.732 18.199 19.000 -0.115 0.000 0.810 74 A HN 0.640 nan 8.150 nan 0.000 0.448 75 T N -2.719 111.775 114.554 -0.100 0.000 3.118 75 T HA 0.303 4.653 4.350 0.000 0.000 0.260 75 T C 1.714 176.355 174.700 -0.098 0.000 1.139 75 T CA 0.993 63.039 62.100 -0.090 0.000 1.085 75 T CB -0.323 68.508 68.868 -0.062 0.000 0.934 75 T HN 0.584 nan 8.240 nan 0.000 0.518 76 A N 1.979 124.734 122.820 -0.108 0.000 2.042 76 A HA -0.020 4.300 4.320 0.000 0.000 0.222 76 A C 2.269 179.760 177.584 -0.155 0.000 1.167 76 A CA 1.373 53.342 52.037 -0.113 0.000 0.649 76 A CB -1.024 17.910 19.000 -0.111 0.000 0.809 76 A HN 0.613 nan 8.150 nan 0.000 0.457 77 L N -0.456 120.645 121.223 -0.203 0.000 2.191 77 L HA -0.166 4.174 4.340 0.000 0.000 0.212 77 L C 2.636 179.418 176.870 -0.146 0.000 1.103 77 L CA 1.230 55.919 54.840 -0.251 0.000 0.769 77 L CB -0.450 41.445 42.059 -0.274 0.000 0.908 77 L HN 0.331 nan 8.230 nan 0.000 0.438 78 S N -0.273 115.366 115.700 -0.101 0.000 2.419 78 S HA -0.203 4.267 4.470 0.000 0.000 0.235 78 S C 1.649 176.223 174.600 -0.045 0.000 1.019 78 S CA 1.169 59.332 58.200 -0.061 0.000 0.982 78 S CB -0.237 62.933 63.200 -0.050 0.000 0.789 78 S HN 0.502 nan 8.310 nan 0.000 0.490 79 E N 0.438 120.605 120.200 -0.055 0.000 2.482 79 E HA 0.066 4.416 4.350 0.000 0.000 0.196 79 E C -0.315 176.276 176.600 -0.015 0.000 1.047 79 E CA 0.043 56.423 56.400 -0.033 0.000 0.869 79 E CB -0.105 29.572 29.700 -0.039 0.000 0.836 79 E HN 0.471 nan 8.360 nan 0.000 0.520 80 L N 1.899 123.114 121.223 -0.014 0.000 2.360 80 L HA 0.082 4.422 4.340 0.000 0.000 0.276 80 L C 0.338 177.238 176.870 0.051 0.000 1.121 80 L CA -0.380 54.485 54.840 0.041 0.000 0.845 80 L CB 0.957 43.065 42.059 0.082 0.000 1.143 80 L HN -0.073 nan 8.230 nan 0.000 0.452 81 S N 3.309 119.047 115.700 0.064 0.000 2.585 81 S HA 0.470 4.940 4.470 0.000 0.000 0.273 81 S C -0.135 174.495 174.600 0.051 0.000 1.339 81 S CA -0.492 57.737 58.200 0.049 0.000 1.028 81 S CB 1.332 64.560 63.200 0.047 0.000 0.906 81 S HN 0.692 nan 8.310 nan 0.000 0.528 82 E N 0.000 120.219 120.200 0.031 0.000 2.725 82 E HA 0.000 4.350 4.350 0.000 0.000 0.291 82 E CA 0.000 56.414 56.400 0.024 0.000 0.976 82 E CB 0.000 29.715 29.700 0.025 0.000 0.812 82 E HN 0.000 nan 8.360 nan 0.000 0.440