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 3izr_1_t DATA FIRST_RESID 6 DATA SEQUENCE VACTLAALIL HDDGIPITSE KIATVVKAAG IKVEAYWPAL FAKLLEKRSV DATA SEQUENCE DDLILSVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.062 176.094 -0.054 0.000 1.182 6 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 6 V CB 0.000 31.834 31.823 0.018 0.000 1.184 7 A N 0.737 123.513 122.820 -0.074 0.000 1.933 7 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 7 A C 2.068 179.558 177.584 -0.155 0.000 1.175 7 A CA 2.510 54.490 52.037 -0.094 0.000 0.628 7 A CB -0.550 18.398 19.000 -0.088 0.000 0.814 7 A HN 1.034 nan 8.150 nan 0.000 0.444 8 C N -0.217 118.955 119.300 -0.213 0.000 2.429 8 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 8 C C 3.329 177.872 174.990 -0.745 0.000 1.262 8 C CA 2.105 60.848 59.018 -0.459 0.000 1.733 8 C CB -1.324 26.197 27.740 -0.365 0.000 2.010 8 C HN 0.786 nan 8.230 nan 0.000 0.483 9 T N -0.751 113.580 114.554 -0.371 0.000 2.777 9 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 9 T C 1.772 176.428 174.700 -0.073 0.000 1.040 9 T CA 1.235 63.261 62.100 -0.123 0.000 1.141 9 T CB -0.466 68.459 68.868 0.095 0.000 0.868 9 T HN 0.338 nan 8.240 nan 0.000 0.444 10 L N 1.483 122.660 121.223 -0.076 0.000 2.083 10 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 10 L C 3.254 180.093 176.870 -0.052 0.000 1.083 10 L CA 1.941 56.756 54.840 -0.041 0.000 0.752 10 L CB -1.790 40.247 42.059 -0.036 0.000 0.899 10 L HN 0.472 nan 8.230 nan 0.000 0.433 11 A N -0.108 122.645 122.820 -0.112 0.000 1.902 11 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 11 A C 2.539 180.091 177.584 -0.053 0.000 1.181 11 A CA 1.778 53.757 52.037 -0.097 0.000 0.623 11 A CB -0.515 18.396 19.000 -0.148 0.000 0.818 11 A HN 0.409 nan 8.150 nan 0.000 0.443 12 A N -0.641 122.136 122.820 -0.072 0.000 1.877 12 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 12 A C 2.029 179.700 177.584 0.145 0.000 1.186 12 A CA 1.658 53.766 52.037 0.118 0.000 0.620 12 A CB -0.551 18.657 19.000 0.347 0.000 0.822 12 A HN 0.397 nan 8.150 nan 0.000 0.443 13 L N -0.946 120.344 121.223 0.111 0.000 2.046 13 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 13 L C 2.312 179.241 176.870 0.098 0.000 1.077 13 L CA 1.417 56.325 54.840 0.114 0.000 0.747 13 L CB -0.628 41.479 42.059 0.081 0.000 0.896 13 L HN 0.448 nan 8.230 nan 0.000 0.432 14 I N -0.967 119.637 120.570 0.055 0.000 2.226 14 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 14 I C 2.232 178.372 176.117 0.038 0.000 1.100 14 I CA 1.492 62.814 61.300 0.036 0.000 1.374 14 I CB -0.160 37.848 38.000 0.013 0.000 1.057 14 I HN 0.121 nan 8.210 nan 0.000 0.413 15 L N -0.693 120.562 121.223 0.053 0.000 2.046 15 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 15 L C 2.602 179.505 176.870 0.054 0.000 1.077 15 L CA 1.786 56.658 54.840 0.052 0.000 0.747 15 L CB -0.981 41.123 42.059 0.075 0.000 0.896 15 L HN 0.348 nan 8.230 nan 0.000 0.432 16 H N -0.253 118.841 119.070 0.041 0.000 2.389 16 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 16 H C 1.983 177.327 175.328 0.026 0.000 1.081 16 H CA 1.729 57.798 56.048 0.036 0.000 1.345 16 H CB 0.028 29.816 29.762 0.043 0.000 1.393 16 H HN 0.187 nan 8.280 nan 0.000 0.520 17 D N -0.087 120.306 120.400 -0.012 0.000 2.117 17 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 17 D C 1.394 177.650 176.300 -0.074 0.000 0.987 17 D CA 1.203 55.182 54.000 -0.034 0.000 0.829 17 D CB -0.230 40.585 40.800 0.025 0.000 0.961 17 D HN 0.415 nan 8.370 nan 0.000 0.460 18 D N -0.881 119.484 120.400 -0.057 0.000 2.219 18 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 18 D C 1.438 177.691 176.300 -0.078 0.000 0.970 18 D CA 1.409 55.379 54.000 -0.051 0.000 0.851 18 D CB 0.046 40.830 40.800 -0.026 0.000 0.943 18 D HN 0.388 nan 8.370 nan 0.000 0.488 19 G N 0.607 109.325 108.800 -0.137 0.000 2.131 19 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 19 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 19 G C 0.127 174.973 174.900 -0.090 0.000 1.000 19 G CA -0.019 44.985 45.100 -0.159 0.000 0.680 19 G HN 0.380 nan 8.290 nan 0.000 0.514 20 I N 1.370 121.908 120.570 -0.054 0.000 2.562 20 I HA 0.551 4.721 4.170 -0.000 0.000 0.301 20 I C -1.863 174.271 176.117 0.029 0.000 1.003 20 I CA -2.879 58.417 61.300 -0.007 0.000 1.127 20 I CB 2.104 40.104 38.000 0.001 0.000 1.304 20 I HN -0.114 nan 8.210 nan 0.000 0.446 21 P HA 0.203 nan 4.420 nan 0.000 0.271 21 P C -0.782 176.569 177.300 0.085 0.000 1.218 21 P CA 0.107 63.249 63.100 0.071 0.000 0.780 21 P CB 0.549 32.282 31.700 0.054 0.000 0.901 22 I N 1.683 122.320 120.570 0.112 0.000 2.256 22 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 22 I C 1.064 177.252 176.117 0.118 0.000 1.127 22 I CA 0.383 61.765 61.300 0.136 0.000 1.247 22 I CB 0.139 38.252 38.000 0.188 0.000 1.460 22 I HN 0.280 nan 8.210 nan 0.000 0.511 23 T N 2.075 116.689 114.554 0.100 0.000 2.831 23 T HA 0.187 4.537 4.350 -0.000 0.000 0.287 23 T C 0.983 175.735 174.700 0.088 0.000 1.070 23 T CA -0.303 61.847 62.100 0.084 0.000 1.010 23 T CB 2.053 70.956 68.868 0.059 0.000 1.264 23 T HN 0.398 nan 8.240 nan 0.000 0.532 24 S N -0.005 115.741 115.700 0.077 0.000 2.368 24 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 24 S C 1.602 176.237 174.600 0.058 0.000 1.030 24 S CA 2.308 60.553 58.200 0.075 0.000 0.999 24 S CB -0.514 62.726 63.200 0.067 0.000 0.844 24 S HN 0.710 nan 8.310 nan 0.000 0.459 25 E N 0.426 120.654 120.200 0.046 0.000 2.031 25 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 25 E C 2.218 178.838 176.600 0.033 0.000 0.994 25 E CA 1.391 57.812 56.400 0.036 0.000 0.800 25 E CB -0.108 29.610 29.700 0.030 0.000 0.752 25 E HN 0.320 nan 8.360 nan 0.000 0.447 26 K N 0.866 121.288 120.400 0.037 0.000 2.057 26 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 26 K C 2.027 178.645 176.600 0.030 0.000 1.049 26 K CA 0.734 57.041 56.287 0.033 0.000 0.931 26 K CB -0.253 32.271 32.500 0.040 0.000 0.714 26 K HN 0.118 nan 8.250 nan 0.000 0.440 27 I N 0.166 120.761 120.570 0.041 0.000 2.226 27 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 27 I C 1.921 178.044 176.117 0.011 0.000 1.100 27 I CA 1.213 62.525 61.300 0.021 0.000 1.374 27 I CB -0.104 37.915 38.000 0.031 0.000 1.057 27 I HN 0.187 nan 8.210 nan 0.000 0.413 28 A N -0.617 122.218 122.820 0.025 0.000 1.902 28 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 28 A C 2.398 179.988 177.584 0.010 0.000 1.181 28 A CA 2.442 54.492 52.037 0.021 0.000 0.623 28 A CB -1.254 17.764 19.000 0.030 0.000 0.818 28 A HN 0.465 nan 8.150 nan 0.000 0.443 29 T N -0.897 113.663 114.554 0.010 0.000 2.746 29 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 29 T C 1.796 176.495 174.700 -0.002 0.000 1.039 29 T CA 1.787 63.890 62.100 0.005 0.000 1.142 29 T CB -0.389 68.483 68.868 0.007 0.000 0.866 29 T HN 0.125 nan 8.240 nan 0.000 0.444 30 V N 1.095 121.006 119.914 -0.005 0.000 2.343 30 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 30 V C 2.708 178.789 176.094 -0.020 0.000 1.051 30 V CA 1.409 63.701 62.300 -0.013 0.000 1.036 30 V CB -0.653 31.160 31.823 -0.016 0.000 0.654 30 V HN 0.345 nan 8.190 nan 0.000 0.451 31 V N -0.143 119.757 119.914 -0.023 0.000 2.295 31 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 31 V C 2.464 178.545 176.094 -0.021 0.000 1.049 31 V CA 2.167 64.450 62.300 -0.028 0.000 1.024 31 V CB -0.673 31.135 31.823 -0.025 0.000 0.648 31 V HN 0.540 nan 8.190 nan 0.000 0.447 32 K N 0.126 120.518 120.400 -0.012 0.000 2.057 32 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 32 K C 2.290 178.883 176.600 -0.012 0.000 1.049 32 K CA 1.437 57.717 56.287 -0.011 0.000 0.931 32 K CB -0.442 32.055 32.500 -0.004 0.000 0.714 32 K HN 0.476 nan 8.250 nan 0.000 0.440 33 A N 1.499 124.312 122.820 -0.012 0.000 1.933 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 33 A C 2.355 179.930 177.584 -0.015 0.000 1.175 33 A CA 1.844 53.874 52.037 -0.012 0.000 0.628 33 A CB -0.683 18.311 19.000 -0.010 0.000 0.814 33 A HN 0.341 nan 8.150 nan 0.000 0.444 34 A N -1.898 120.910 122.820 -0.020 0.000 1.972 34 A HA 0.290 4.610 4.320 -0.000 0.000 0.219 34 A C 2.130 179.699 177.584 -0.024 0.000 1.169 34 A CA 1.882 53.904 52.037 -0.024 0.000 0.635 34 A CB -0.898 18.083 19.000 -0.031 0.000 0.810 34 A HN 1.954 nan 8.150 nan 0.000 0.446 35 G N -1.818 106.968 108.800 -0.024 0.000 2.163 35 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.213 35 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.213 35 G C 0.218 175.100 174.900 -0.030 0.000 0.991 35 G CA 0.079 45.165 45.100 -0.023 0.000 0.653 35 G HN 0.809 nan 8.290 nan 0.000 0.518 36 I N 1.074 121.622 120.570 -0.036 0.000 2.428 36 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 36 I C 0.649 176.741 176.117 -0.041 0.000 1.019 36 I CA -0.928 60.344 61.300 -0.046 0.000 1.351 36 I CB 0.676 38.640 38.000 -0.060 0.000 1.412 36 I HN -0.100 nan 8.210 nan 0.000 0.513 37 K N 5.866 126.238 120.400 -0.047 0.000 2.355 37 K HA 0.166 4.486 4.320 -0.000 0.000 0.270 37 K C -0.978 175.608 176.600 -0.025 0.000 1.003 37 K CA -0.188 56.078 56.287 -0.034 0.000 0.957 37 K CB 1.058 33.533 32.500 -0.042 0.000 0.939 37 K HN 0.445 nan 8.250 nan 0.000 0.482 38 V N 4.446 124.359 119.914 -0.001 0.000 2.583 38 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 38 V C 0.230 176.353 176.094 0.048 0.000 1.051 38 V CA -0.161 62.155 62.300 0.026 0.000 1.010 38 V CB 1.158 33.000 31.823 0.033 0.000 0.988 38 V HN 0.609 nan 8.190 nan 0.000 0.478 39 E N 2.740 123.003 120.200 0.105 0.000 2.216 39 E HA 0.481 4.831 4.350 -0.000 0.000 0.260 39 E C 0.655 177.418 176.600 0.272 0.000 0.880 39 E CA -0.382 56.140 56.400 0.202 0.000 0.765 39 E CB 1.951 31.817 29.700 0.276 0.000 1.174 39 E HN 0.652 nan 8.360 nan 0.000 0.417 40 A N 3.602 126.544 122.820 0.204 0.000 1.902 40 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 40 A C 1.466 179.203 177.584 0.254 0.000 1.181 40 A CA 1.290 53.434 52.037 0.179 0.000 0.623 40 A CB -0.443 18.623 19.000 0.109 0.000 0.818 40 A HN 0.547 nan 8.150 nan 0.000 0.443 41 Y N -1.048 119.313 120.300 0.102 0.000 2.145 41 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 41 Y C 2.504 178.337 175.900 -0.111 0.000 1.145 41 Y CA 0.227 58.262 58.100 -0.107 0.000 1.148 41 Y CB -0.776 37.399 38.460 -0.475 0.000 0.981 41 Y HN 0.484 nan 8.280 nan 0.000 0.507 42 W N 0.427 121.858 121.300 0.218 0.000 2.378 42 W HA -0.138 4.522 4.660 0.000 0.000 0.313 42 W C -0.380 176.234 176.519 0.157 0.000 1.197 42 W CA 1.574 59.009 57.345 0.149 0.000 1.304 42 W CB -2.069 27.459 29.460 0.113 0.000 1.148 42 W HN 0.125 nan 8.180 nan 0.000 0.494 43 P HA -0.129 nan 4.420 nan 0.000 0.218 43 P C 1.575 179.011 177.300 0.226 0.000 1.148 43 P CA 2.699 65.955 63.100 0.259 0.000 0.822 43 P CB -0.332 31.472 31.700 0.174 0.000 0.784 44 A N -0.006 122.911 122.820 0.161 0.000 1.902 44 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 44 A C 2.275 179.885 177.584 0.044 0.000 1.181 44 A CA 1.316 53.409 52.037 0.094 0.000 0.623 44 A CB -1.644 17.402 19.000 0.077 0.000 0.818 44 A HN 0.187 nan 8.150 nan 0.000 0.443 45 L N -2.000 119.229 121.223 0.009 0.000 2.046 45 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 45 L C 2.387 179.248 176.870 -0.015 0.000 1.077 45 L CA 1.984 56.793 54.840 -0.052 0.000 0.747 45 L CB -0.318 41.679 42.059 -0.102 0.000 0.896 45 L HN 0.436 nan 8.230 nan 0.000 0.432 46 F N 0.584 120.537 119.950 0.006 0.000 2.102 46 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 46 F C 2.413 178.223 175.800 0.017 0.000 1.105 46 F CA 1.564 59.580 58.000 0.027 0.000 1.239 46 F CB -0.398 38.640 39.000 0.064 0.000 0.991 46 F HN 0.144 nan 8.300 nan 0.000 0.474 47 A N -0.121 122.744 122.820 0.075 0.000 1.902 47 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 47 A C 2.284 179.819 177.584 -0.081 0.000 1.181 47 A CA 1.889 53.936 52.037 0.017 0.000 0.623 47 A CB -0.832 18.220 19.000 0.086 0.000 0.818 47 A HN 0.443 nan 8.150 nan 0.000 0.443 48 K N -0.515 119.839 120.400 -0.078 0.000 2.057 48 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 48 K C 1.976 178.495 176.600 -0.136 0.000 1.049 48 K CA 1.348 57.580 56.287 -0.091 0.000 0.931 48 K CB -0.274 32.181 32.500 -0.076 0.000 0.714 48 K HN 0.492 nan 8.250 nan 0.000 0.440 49 L N 0.812 121.913 121.223 -0.203 0.000 2.046 49 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 49 L C 1.937 178.653 176.870 -0.257 0.000 1.077 49 L CA 1.037 55.737 54.840 -0.234 0.000 0.747 49 L CB -0.102 41.778 42.059 -0.299 0.000 0.896 49 L HN 0.195 nan 8.230 nan 0.000 0.432 50 L N 0.088 121.100 121.223 -0.352 0.000 2.201 50 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 50 L C 1.104 177.889 176.870 -0.141 0.000 1.105 50 L CA 0.698 55.378 54.840 -0.267 0.000 0.775 50 L CB -0.699 41.174 42.059 -0.310 0.000 0.913 50 L HN 0.231 nan 8.230 nan 0.000 0.440 51 E N 0.932 121.065 120.200 -0.112 0.000 2.481 51 E HA -0.136 4.214 4.350 -0.000 0.000 0.263 51 E C 0.962 177.523 176.600 -0.066 0.000 0.992 51 E CA 0.423 56.782 56.400 -0.069 0.000 0.938 51 E CB 0.148 29.813 29.700 -0.058 0.000 0.933 51 E HN 0.125 nan 8.360 nan 0.000 0.453 52 K N 1.348 121.720 120.400 -0.047 0.000 3.341 52 K HA -0.286 4.034 4.320 -0.000 0.000 0.305 52 K C -0.593 175.978 176.600 -0.049 0.000 1.270 52 K CA 1.050 57.311 56.287 -0.042 0.000 0.897 52 K CB -0.640 31.836 32.500 -0.041 0.000 1.264 52 K HN 0.619 nan 8.250 nan 0.000 0.468 53 R N 0.732 121.197 120.500 -0.059 0.000 2.532 53 R HA 0.251 4.591 4.340 -0.000 0.000 0.295 53 R C -0.709 175.552 176.300 -0.065 0.000 0.968 53 R CA -0.099 55.961 56.100 -0.066 0.000 0.916 53 R CB 1.687 31.934 30.300 -0.088 0.000 1.124 53 R HN 0.099 nan 8.270 nan 0.000 0.463 54 S N 3.525 119.188 115.700 -0.061 0.000 2.503 54 S HA 0.029 4.499 4.470 -0.000 0.000 0.317 54 S C 1.574 176.115 174.600 -0.098 0.000 1.162 54 S CA -0.468 57.691 58.200 -0.070 0.000 1.124 54 S CB 0.013 63.184 63.200 -0.048 0.000 1.207 54 S HN 0.509 nan 8.310 nan 0.000 0.538 55 V N 2.683 122.499 119.914 -0.163 0.000 2.407 55 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 55 V C 1.875 177.882 176.094 -0.144 0.000 1.055 55 V CA 1.781 63.967 62.300 -0.190 0.000 1.049 55 V CB -0.743 30.873 31.823 -0.345 0.000 0.662 55 V HN 0.728 nan 8.190 nan 0.000 0.455 56 D N 0.713 121.028 120.400 -0.141 0.000 2.092 56 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 56 D C 1.936 178.214 176.300 -0.037 0.000 0.994 56 D CA 2.003 55.963 54.000 -0.066 0.000 0.828 56 D CB -0.264 40.513 40.800 -0.037 0.000 0.963 56 D HN 0.526 nan 8.370 nan 0.000 0.450 57 D N 0.890 121.267 120.400 -0.038 0.000 2.117 57 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 57 D C 2.364 178.649 176.300 -0.024 0.000 0.982 57 D CA 0.224 54.209 54.000 -0.025 0.000 0.828 57 D CB -0.206 40.580 40.800 -0.024 0.000 0.967 57 D HN 0.166 nan 8.370 nan 0.000 0.464 58 L N 0.916 122.119 121.223 -0.033 0.000 2.046 58 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 58 L C 2.372 179.233 176.870 -0.014 0.000 1.077 58 L CA 0.925 55.750 54.840 -0.025 0.000 0.747 58 L CB -0.189 41.852 42.059 -0.030 0.000 0.896 58 L HN -0.071 nan 8.230 nan 0.000 0.432 59 I N -0.329 120.233 120.570 -0.014 0.000 2.300 59 I HA -0.356 3.814 4.170 -0.000 0.000 0.252 59 I C 2.232 178.352 176.117 0.005 0.000 1.119 59 I CA 1.479 62.779 61.300 -0.000 0.000 1.384 59 I CB -0.179 37.823 38.000 0.003 0.000 1.062 59 I HN 0.354 nan 8.210 nan 0.000 0.426 60 L N -1.226 119.998 121.223 0.002 0.000 2.554 60 L HA 0.069 4.409 4.340 -0.000 0.000 0.225 60 L C 1.643 178.515 176.870 0.004 0.000 1.104 60 L CA 0.082 54.924 54.840 0.004 0.000 0.866 60 L CB 0.287 42.347 42.059 0.003 0.000 1.047 60 L HN 0.152 nan 8.230 nan 0.000 0.468 61 S N -1.354 114.347 115.700 0.002 0.000 2.430 61 S HA 0.367 4.837 4.470 -0.000 0.000 0.246 61 S C 0.531 175.133 174.600 0.003 0.000 1.155 61 S CA 0.210 58.411 58.200 0.001 0.000 1.054 61 S CB 1.109 64.308 63.200 -0.002 0.000 1.154 61 S HN 0.029 nan 8.310 nan 0.000 0.482 62 V N 0.429 120.344 119.914 0.003 0.000 6.895 62 V HA 0.203 4.323 4.120 -0.000 0.000 0.373 62 V C 0.124 176.220 176.094 0.004 0.000 0.335 62 V CA 0.357 62.659 62.300 0.004 0.000 0.752 62 V CB -2.125 29.702 31.823 0.007 0.000 0.242 62 V HN 1.627 nan 8.190 nan 0.000 1.519 63 G N 0.000 108.802 108.800 0.003 0.000 5.446 63 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 63 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 63 G CA 0.000 45.102 45.100 0.003 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925