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 3mts_1_C DATA FIRST_RESID 43 DATA SEQUENCE GEVEYLCDYK KIREQEYYLV KWRGYPDSES TWEPRQNLKC VRILKQFHKD DATA SEQUENCE LERELLRR 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 43 G C 0.000 175.059 174.900 0.265 0.000 0.946 43 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 44 E N 0.073 120.502 120.200 0.382 0.000 2.165 44 E HA 0.511 4.863 4.350 0.003 0.000 0.266 44 E C -0.662 176.109 176.600 0.284 0.000 0.889 44 E CA -0.522 56.050 56.400 0.286 0.000 0.756 44 E CB 2.068 31.868 29.700 0.167 0.000 1.131 44 E HN 0.254 nan 8.360 nan 0.000 0.411 45 V N 4.857 124.807 119.914 0.060 0.000 2.485 45 V HA -0.043 4.079 4.120 0.003 0.000 0.287 45 V C 1.392 177.402 176.094 -0.140 0.000 1.022 45 V CA 0.634 62.795 62.300 -0.232 0.000 1.067 45 V CB 1.044 32.682 31.823 -0.308 0.000 0.967 45 V HN 0.838 nan 8.190 nan 0.000 0.479 46 E N 4.333 124.406 120.200 -0.211 0.000 2.042 46 E HA 0.031 4.383 4.350 0.003 0.000 0.189 46 E C -0.180 176.382 176.600 -0.063 0.000 0.974 46 E CA 0.763 57.081 56.400 -0.137 0.000 0.806 46 E CB 0.417 29.994 29.700 -0.205 0.000 0.769 46 E HN 0.816 nan 8.360 nan 0.000 0.451 47 Y N -2.161 118.040 120.300 -0.165 0.000 2.689 47 Y HA 0.479 5.030 4.550 0.002 0.000 0.333 47 Y C -1.377 174.363 175.900 -0.266 0.000 1.208 47 Y CA -1.417 56.582 58.100 -0.168 0.000 1.055 47 Y CB 0.691 39.096 38.460 -0.091 0.000 1.304 47 Y HN -0.257 nan 8.280 nan 0.000 0.455 48 L N 1.331 122.525 121.223 -0.049 0.000 2.309 48 L HA 0.482 4.824 4.340 0.003 0.000 0.282 48 L C -0.275 176.514 176.870 -0.135 0.000 1.036 48 L CA -0.593 54.059 54.840 -0.312 0.000 0.806 48 L CB 1.528 43.168 42.059 -0.698 0.000 1.220 48 L HN 1.023 nan 8.230 nan 0.000 0.429 49 C N -0.325 118.861 119.300 -0.190 0.000 3.270 49 C HA 0.343 4.805 4.460 0.003 0.000 0.369 49 C C 0.397 175.428 174.990 0.068 0.000 1.326 49 C CA -0.008 59.016 59.018 0.009 0.000 1.846 49 C CB -0.086 27.627 27.740 -0.045 0.000 2.534 49 C HN 0.867 nan 8.230 nan 0.000 0.649 50 D N -1.942 118.413 120.400 -0.075 0.000 2.671 50 D HA 0.371 5.013 4.640 0.003 0.000 0.273 50 D C -1.939 174.485 176.300 0.206 0.000 1.264 50 D CA -0.211 53.887 54.000 0.163 0.000 0.788 50 D CB 1.440 42.287 40.800 0.079 0.000 1.324 50 D HN 0.133 nan 8.370 nan 0.000 0.424 51 Y N 0.930 121.434 120.300 0.340 0.000 2.562 51 Y HA 0.620 5.167 4.550 -0.004 0.000 0.345 51 Y C -1.659 174.414 175.900 0.289 0.000 1.045 51 Y CA -0.588 57.648 58.100 0.226 0.000 1.028 51 Y CB 1.667 40.305 38.460 0.296 0.000 1.297 51 Y HN 0.357 nan 8.280 nan 0.000 0.463 52 K N 4.416 124.409 120.400 -0.678 0.000 2.557 52 K HA 0.365 4.687 4.320 0.003 0.000 0.257 52 K C -2.136 174.056 176.600 -0.680 0.000 0.933 52 K CA -0.890 55.062 56.287 -0.559 0.000 0.820 52 K CB 1.903 34.157 32.500 -0.409 0.000 1.330 52 K HN 0.742 nan 8.250 nan 0.000 0.432 53 K N 5.083 125.213 120.400 -0.450 0.000 2.358 53 K HA 0.472 4.794 4.320 0.003 0.000 0.260 53 K C -1.219 175.335 176.600 -0.077 0.000 0.956 53 K CA -0.608 55.541 56.287 -0.231 0.000 0.834 53 K CB 0.945 33.378 32.500 -0.111 0.000 1.102 53 K HN 0.498 nan 8.250 nan 0.000 0.431 54 I N 5.664 126.239 120.570 0.009 0.000 2.418 54 I HA 0.352 4.525 4.170 0.003 0.000 0.287 54 I C 0.552 176.681 176.117 0.019 0.000 1.008 54 I CA -0.711 60.607 61.300 0.030 0.000 1.104 54 I CB 1.551 39.597 38.000 0.077 0.000 1.264 54 I HN 0.857 nan 8.210 nan 0.000 0.438 55 R N 3.503 124.005 120.500 0.002 0.000 3.934 55 R HA -0.218 4.124 4.340 0.003 0.000 0.384 55 R C 0.295 176.589 176.300 -0.009 0.000 0.241 55 R CA 1.168 57.268 56.100 -0.001 0.000 1.241 55 R CB -0.778 29.524 30.300 0.003 0.000 0.999 55 R HN 0.591 nan 8.270 nan 0.000 0.562 56 E N 1.381 121.571 120.200 -0.016 0.000 2.463 56 E HA 0.045 4.397 4.350 0.003 0.000 0.193 56 E C -0.030 176.535 176.600 -0.059 0.000 1.041 56 E CA 0.247 56.634 56.400 -0.022 0.000 0.879 56 E CB 0.207 29.900 29.700 -0.012 0.000 0.997 56 E HN 0.198 nan 8.360 nan 0.000 0.478 57 Q N 1.517 121.254 119.800 -0.105 0.000 2.296 57 Q HA 0.145 4.487 4.340 0.003 0.000 0.257 57 Q C -0.824 174.917 176.000 -0.432 0.000 0.942 57 Q CA 0.014 55.656 55.803 -0.268 0.000 0.939 57 Q CB 0.683 29.239 28.738 -0.303 0.000 1.198 57 Q HN -0.094 nan 8.270 nan 0.000 0.429 58 E N 3.076 123.046 120.200 -0.384 0.000 2.216 58 E HA 0.342 4.694 4.350 0.003 0.000 0.279 58 E C -1.105 175.190 176.600 -0.507 0.000 0.997 58 E CA -0.473 55.724 56.400 -0.339 0.000 0.817 58 E CB 1.000 30.734 29.700 0.057 0.000 1.096 58 E HN 0.529 nan 8.360 nan 0.000 0.393 59 Y N 0.948 121.086 120.300 -0.271 0.000 2.499 59 Y HA 0.416 4.971 4.550 0.009 0.000 0.347 59 Y C -0.936 174.860 175.900 -0.173 0.000 0.987 59 Y CA -0.888 57.181 58.100 -0.052 0.000 1.044 59 Y CB 1.314 39.779 38.460 0.007 0.000 1.245 59 Y HN 0.431 nan 8.280 nan 0.000 0.461 60 Y N 1.831 122.396 120.300 0.442 0.000 2.425 60 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 60 Y C -0.875 174.880 175.900 -0.241 0.000 0.969 60 Y CA -1.137 57.022 58.100 0.098 0.000 1.052 60 Y CB 1.799 40.195 38.460 -0.106 0.000 1.215 60 Y HN 0.448 nan 8.280 nan 0.000 0.451 61 L N 4.245 125.021 121.223 -0.744 0.000 2.278 61 L HA 0.555 4.897 4.340 0.003 0.000 0.287 61 L C -1.042 175.445 176.870 -0.637 0.000 1.072 61 L CA -0.302 53.864 54.840 -1.124 0.000 0.819 61 L CB 0.329 41.495 42.059 -1.488 0.000 1.176 61 L HN 0.438 nan 8.230 nan 0.000 0.435 62 V N 5.355 124.907 119.914 -0.603 0.000 2.417 62 V HA 0.384 4.506 4.120 0.003 0.000 0.291 62 V C -0.062 175.526 176.094 -0.844 0.000 1.024 62 V CA -0.873 60.961 62.300 -0.776 0.000 0.861 62 V CB 1.466 32.609 31.823 -1.134 0.000 0.985 62 V HN 0.748 nan 8.190 nan 0.000 0.436 63 K N 4.841 124.775 120.400 -0.777 0.000 2.262 63 K HA 0.306 4.628 4.320 0.003 0.000 0.282 63 K C -1.082 175.111 176.600 -0.678 0.000 1.066 63 K CA -0.205 55.658 56.287 -0.706 0.000 0.901 63 K CB 0.462 32.368 32.500 -0.991 0.000 1.089 63 K HN 0.554 nan 8.250 nan 0.000 0.476 64 W N 3.960 125.128 121.300 -0.220 0.000 2.316 64 W HA 0.320 4.982 4.660 0.003 0.000 0.321 64 W C 0.501 177.033 176.519 0.023 0.000 1.203 64 W CA -0.818 56.467 57.345 -0.100 0.000 1.214 64 W CB 0.713 30.080 29.460 -0.154 0.000 1.169 64 W HN 0.462 nan 8.180 nan 0.000 0.561 65 R N 1.944 122.613 120.500 0.282 0.000 2.458 65 R HA 0.317 4.659 4.340 0.003 0.000 0.303 65 R C 1.141 177.574 176.300 0.221 0.000 1.013 65 R CA 1.345 57.551 56.100 0.177 0.000 1.026 65 R CB -0.189 30.188 30.300 0.129 0.000 0.948 65 R HN 0.893 nan 8.270 nan 0.000 0.417 66 G N 2.835 111.694 108.800 0.098 0.000 2.143 66 G HA2 -0.293 3.669 3.960 0.003 0.000 0.249 66 G HA3 -0.293 3.669 3.960 0.003 0.000 0.249 66 G C -0.766 173.995 174.900 -0.231 0.000 0.981 66 G CA 0.237 45.299 45.100 -0.062 0.000 0.665 66 G HN 0.599 nan 8.290 nan 0.000 0.528 67 Y N 0.628 120.957 120.300 0.048 0.000 2.446 67 Y HA 0.588 5.141 4.550 0.004 0.000 0.345 67 Y C -1.626 174.292 175.900 0.030 0.000 0.984 67 Y CA -2.239 55.888 58.100 0.046 0.000 1.058 67 Y CB 1.988 40.501 38.460 0.088 0.000 1.220 67 Y HN -0.010 nan 8.280 nan 0.000 0.455 68 P HA -0.022 nan 4.420 nan 0.000 0.272 68 P C -0.007 177.349 177.300 0.094 0.000 1.254 68 P CA 0.040 63.201 63.100 0.102 0.000 0.795 68 P CB 1.180 32.927 31.700 0.077 0.000 1.022 69 D N -0.105 120.332 120.400 0.063 0.000 2.104 69 D HA -0.135 4.507 4.640 0.003 0.000 0.194 69 D C 1.898 178.221 176.300 0.038 0.000 0.994 69 D CA 2.101 56.126 54.000 0.042 0.000 0.830 69 D CB -0.581 40.249 40.800 0.051 0.000 0.959 69 D HN 0.437 nan 8.370 nan 0.000 0.452 70 S N -0.171 115.560 115.700 0.050 0.000 2.507 70 S HA -0.077 4.395 4.470 0.003 0.000 0.235 70 S C 1.599 176.233 174.600 0.057 0.000 0.988 70 S CA 1.279 59.508 58.200 0.048 0.000 0.944 70 S CB -0.403 62.825 63.200 0.047 0.000 0.762 70 S HN 0.410 nan 8.310 nan 0.000 0.526 71 E N 0.966 121.214 120.200 0.080 0.000 2.451 71 E HA 0.424 4.776 4.350 0.003 0.000 0.194 71 E C 0.368 177.025 176.600 0.095 0.000 1.027 71 E CA -0.159 56.295 56.400 0.089 0.000 0.914 71 E CB -0.307 29.486 29.700 0.156 0.000 1.054 71 E HN 0.515 nan 8.360 nan 0.000 0.461 72 S N 1.539 117.266 115.700 0.046 0.000 2.531 72 S HA 0.405 4.877 4.470 0.003 0.000 0.279 72 S C 0.490 175.076 174.600 -0.023 0.000 1.305 72 S CA 0.317 58.499 58.200 -0.029 0.000 1.058 72 S CB 0.950 64.063 63.200 -0.146 0.000 0.899 72 S HN 0.715 nan 8.310 nan 0.000 0.493 73 T N 0.688 115.260 114.554 0.030 0.000 2.924 73 T HA 0.596 4.948 4.350 0.003 0.000 0.291 73 T C -0.793 173.892 174.700 -0.024 0.000 1.045 73 T CA -0.938 61.213 62.100 0.085 0.000 1.015 73 T CB 0.589 69.608 68.868 0.252 0.000 1.103 73 T HN 0.559 nan 8.240 nan 0.000 0.496 74 W N 1.198 122.532 121.300 0.056 0.000 2.261 74 W HA 0.552 5.213 4.660 0.002 0.000 0.323 74 W C 0.534 177.126 176.519 0.122 0.000 1.243 74 W CA -0.141 57.231 57.345 0.046 0.000 1.210 74 W CB 0.797 30.235 29.460 -0.037 0.000 1.149 74 W HN 0.538 nan 8.180 nan 0.000 0.562 75 E N 3.081 123.545 120.200 0.440 0.000 2.314 75 E HA 0.322 4.674 4.350 0.003 0.000 0.272 75 E C -2.498 174.383 176.600 0.468 0.000 0.884 75 E CA -2.321 54.311 56.400 0.387 0.000 0.753 75 E CB 1.691 31.562 29.700 0.286 0.000 1.213 75 E HN -0.038 nan 8.360 nan 0.000 0.432 76 P HA 0.156 nan 4.420 nan 0.000 0.271 76 P C 0.742 178.157 177.300 0.193 0.000 1.216 76 P CA -0.072 63.157 63.100 0.215 0.000 0.776 76 P CB 0.891 32.681 31.700 0.149 0.000 0.881 77 R N 2.331 122.938 120.500 0.178 0.000 2.103 77 R HA -0.260 4.082 4.340 0.003 0.000 0.242 77 R C 1.498 177.862 176.300 0.107 0.000 1.142 77 R CA 1.951 58.192 56.100 0.235 0.000 0.960 77 R CB -0.297 30.194 30.300 0.317 0.000 0.858 77 R HN 0.470 nan 8.270 nan 0.000 0.439 78 Q N -0.090 119.754 119.800 0.073 0.000 2.364 78 Q HA -0.082 4.260 4.340 0.003 0.000 0.209 78 Q C 1.289 177.327 176.000 0.063 0.000 0.977 78 Q CA 1.220 57.055 55.803 0.054 0.000 0.885 78 Q CB -0.181 28.580 28.738 0.039 0.000 0.941 78 Q HN 0.329 nan 8.270 nan 0.000 0.464 79 N N -0.427 118.327 118.700 0.090 0.000 2.512 79 N HA 0.051 4.793 4.740 0.003 0.000 0.183 79 N C -0.601 174.969 175.510 0.099 0.000 1.073 79 N CA 0.477 53.590 53.050 0.105 0.000 0.911 79 N CB 0.293 38.871 38.487 0.152 0.000 0.964 79 N HN 0.217 nan 8.380 nan 0.000 0.447 80 L N -0.960 120.300 121.223 0.061 0.000 2.329 80 L HA 0.537 4.879 4.340 0.003 0.000 0.279 80 L C 1.102 177.972 176.870 -0.001 0.000 1.014 80 L CA -0.572 54.279 54.840 0.018 0.000 0.814 80 L CB 1.740 43.756 42.059 -0.071 0.000 1.257 80 L HN -0.127 nan 8.230 nan 0.000 0.424 81 K N 0.418 120.820 120.400 0.003 0.000 2.373 81 K HA 0.119 4.441 4.320 0.003 0.000 0.200 81 K C 0.734 177.324 176.600 -0.016 0.000 1.054 81 K CA 0.377 56.665 56.287 0.001 0.000 1.065 81 K CB -0.474 32.037 32.500 0.019 0.000 0.886 81 K HN 0.855 nan 8.250 nan 0.000 0.546 82 C N 1.062 120.338 119.300 -0.040 0.000 3.031 82 C HA 0.420 4.882 4.460 0.003 0.000 0.489 82 C C 1.882 176.836 174.990 -0.059 0.000 1.020 82 C CA -0.634 58.353 59.018 -0.051 0.000 1.104 82 C CB -1.892 25.800 27.740 -0.079 0.000 1.470 82 C HN 0.422 nan 8.230 nan 0.000 0.583 83 V N 2.759 122.654 119.914 -0.033 0.000 2.490 83 V HA -0.172 3.950 4.120 0.003 0.000 0.250 83 V C 2.625 178.714 176.094 -0.009 0.000 1.061 83 V CA 1.689 63.976 62.300 -0.022 0.000 1.064 83 V CB -0.519 31.300 31.823 -0.007 0.000 0.670 83 V HN 0.822 nan 8.190 nan 0.000 0.461 84 R N 0.089 120.584 120.500 -0.007 0.000 2.057 84 R HA 0.104 4.446 4.340 0.003 0.000 0.229 84 R C 2.374 178.679 176.300 0.008 0.000 1.136 84 R CA 1.911 58.014 56.100 0.004 0.000 0.952 84 R CB -0.538 29.764 30.300 0.004 0.000 0.848 84 R HN 0.472 nan 8.270 nan 0.000 0.430 85 I N 1.340 121.905 120.570 -0.008 0.000 2.264 85 I HA -0.302 3.870 4.170 0.003 0.000 0.248 85 I C 2.268 178.386 176.117 0.001 0.000 1.111 85 I CA 1.365 62.661 61.300 -0.008 0.000 1.382 85 I CB -0.317 37.656 38.000 -0.045 0.000 1.060 85 I HN 0.162 nan 8.210 nan 0.000 0.418 86 L N 0.327 121.526 121.223 -0.040 0.000 2.093 86 L HA -0.215 4.127 4.340 0.003 0.000 0.208 86 L C 2.588 179.557 176.870 0.166 0.000 1.085 86 L CA 1.248 56.075 54.840 -0.022 0.000 0.755 86 L CB -0.401 41.599 42.059 -0.099 0.000 0.904 86 L HN 0.132 nan 8.230 nan 0.000 0.435 87 K N -0.059 120.408 120.400 0.111 0.000 2.025 87 K HA -0.226 4.096 4.320 0.003 0.000 0.207 87 K C 2.142 178.806 176.600 0.106 0.000 1.049 87 K CA 1.290 57.648 56.287 0.118 0.000 0.933 87 K CB -0.114 32.421 32.500 0.058 0.000 0.714 87 K HN 0.020 nan 8.250 nan 0.000 0.438 88 Q N -0.273 119.573 119.800 0.077 0.000 2.030 88 Q HA -0.160 4.182 4.340 0.003 0.000 0.204 88 Q C 1.880 177.913 176.000 0.054 0.000 0.986 88 Q CA 2.024 57.859 55.803 0.053 0.000 0.843 88 Q CB -0.633 28.132 28.738 0.045 0.000 0.904 88 Q HN 0.363 nan 8.270 nan 0.000 0.420 89 F N 0.203 120.117 119.950 -0.059 0.000 2.091 89 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 89 F C 2.135 177.847 175.800 -0.147 0.000 1.103 89 F CA 2.256 60.188 58.000 -0.112 0.000 1.228 89 F CB -0.431 38.469 39.000 -0.166 0.000 0.984 89 F HN 0.302 nan 8.300 nan 0.000 0.477 90 H N 0.238 119.280 119.070 -0.045 0.000 2.428 90 H HA -0.028 4.534 4.556 0.010 0.000 0.296 90 H C 2.182 177.400 175.328 -0.183 0.000 1.062 90 H CA 1.252 57.197 56.048 -0.173 0.000 1.350 90 H CB -0.008 29.737 29.762 -0.028 0.000 1.403 90 H HN 0.257 nan 8.280 nan 0.000 0.533 91 K N 0.654 121.049 120.400 -0.009 0.000 2.097 91 K HA -0.088 4.234 4.320 0.003 0.000 0.205 91 K C 1.575 178.120 176.600 -0.092 0.000 1.050 91 K CA 0.759 57.024 56.287 -0.038 0.000 0.938 91 K CB -0.051 32.441 32.500 -0.015 0.000 0.718 91 K HN 0.302 nan 8.250 nan 0.000 0.442 92 D N 1.184 121.500 120.400 -0.140 0.000 2.117 92 D HA -0.139 4.503 4.640 0.003 0.000 0.197 92 D C 1.973 178.145 176.300 -0.213 0.000 0.987 92 D CA 0.597 54.501 54.000 -0.161 0.000 0.829 92 D CB -0.218 40.483 40.800 -0.164 0.000 0.961 92 D HN -0.031 nan 8.370 nan 0.000 0.460 93 L N 1.284 122.294 121.223 -0.356 0.000 1.989 93 L HA -0.175 4.167 4.340 0.003 0.000 0.211 93 L C 2.269 179.038 176.870 -0.168 0.000 1.071 93 L CA 1.804 56.442 54.840 -0.337 0.000 0.749 93 L CB -0.636 41.112 42.059 -0.518 0.000 0.890 93 L HN 0.034 nan 8.230 nan 0.000 0.431 94 E N -0.756 119.367 120.200 -0.128 0.000 2.038 94 E HA -0.303 4.049 4.350 0.003 0.000 0.195 94 E C 2.467 179.030 176.600 -0.061 0.000 1.000 94 E CA 1.394 57.752 56.400 -0.071 0.000 0.803 94 E CB -0.245 29.425 29.700 -0.050 0.000 0.750 94 E HN 0.385 nan 8.360 nan 0.000 0.448 95 R N 0.628 121.089 120.500 -0.066 0.000 2.091 95 R HA -0.221 4.121 4.340 0.003 0.000 0.238 95 R C 2.388 178.658 176.300 -0.050 0.000 1.136 95 R CA 1.969 58.038 56.100 -0.052 0.000 0.959 95 R CB -0.246 30.024 30.300 -0.051 0.000 0.856 95 R HN 0.296 nan 8.270 nan 0.000 0.437 96 E N 0.150 120.312 120.200 -0.064 0.000 2.058 96 E HA -0.237 4.115 4.350 0.003 0.000 0.194 96 E C 2.001 178.578 176.600 -0.039 0.000 0.997 96 E CA 1.310 57.678 56.400 -0.053 0.000 0.801 96 E CB -0.114 29.546 29.700 -0.066 0.000 0.746 96 E HN 0.267 nan 8.360 nan 0.000 0.450 97 L N 0.960 122.159 121.223 -0.041 0.000 1.989 97 L HA -0.193 4.149 4.340 0.003 0.000 0.211 97 L C 2.208 179.067 176.870 -0.019 0.000 1.071 97 L CA 1.702 56.527 54.840 -0.024 0.000 0.749 97 L CB -0.441 41.605 42.059 -0.021 0.000 0.890 97 L HN 0.255 nan 8.230 nan 0.000 0.431 98 L N -1.209 120.001 121.223 -0.022 0.000 2.456 98 L HA -0.130 4.212 4.340 0.003 0.000 0.224 98 L C 2.401 179.262 176.870 -0.016 0.000 1.148 98 L CA 0.701 55.531 54.840 -0.017 0.000 0.825 98 L CB -0.390 41.658 42.059 -0.019 0.000 0.937 98 L HN 0.271 nan 8.230 nan 0.000 0.450 99 R N -0.593 119.896 120.500 -0.019 0.000 2.282 99 R HA 0.076 4.418 4.340 0.003 0.000 0.195 99 R C 1.253 177.545 176.300 -0.014 0.000 0.909 99 R CA -0.218 55.871 56.100 -0.017 0.000 1.039 99 R CB 0.377 30.664 30.300 -0.022 0.000 1.015 99 R HN 0.084 nan 8.270 nan 0.000 0.513 100 R N 0.000 120.492 120.500 -0.013 0.000 2.786 100 R HA 0.000 4.342 4.340 0.003 0.000 0.208 100 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 100 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535