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 1sn2_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKILDA VKGTPAGSVA LKVSQKTADG GWTQIATGVT DATGEIHNLI DATA SEQUENCE TEQQFPAGVY RVEFDTKAYW TNQGSTPFHE VAEVVFDAHP EGHRHYTLAL DATA SEQUENCE LLSPFSYTTT AVVS 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.860 174.990 -0.217 0.000 1.270 10 C CA 0.000 58.956 59.018 -0.103 0.000 1.963 10 C CB 0.000 27.674 27.740 -0.111 0.000 2.134 11 P HA 0.085 nan 4.420 nan 0.000 0.245 11 P C 0.053 177.282 177.300 -0.119 0.000 1.206 11 P CA 0.536 63.657 63.100 0.034 0.000 0.781 11 P CB 0.773 32.611 31.700 0.229 0.000 0.994 12 L N 0.414 121.437 121.223 -0.334 0.000 2.372 12 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 12 L C -0.771 175.970 176.870 -0.216 0.000 0.989 12 L CA -0.754 53.872 54.840 -0.357 0.000 0.841 12 L CB 1.244 42.887 42.059 -0.694 0.000 1.225 12 L HN -0.226 nan 8.230 nan 0.000 0.414 13 M N 4.828 124.349 119.600 -0.132 0.000 2.602 13 M HA 0.770 5.250 4.480 -0.000 0.000 0.312 13 M C -0.818 175.442 176.300 -0.066 0.000 1.181 13 M CA -1.030 54.203 55.300 -0.112 0.000 0.910 13 M CB 2.492 35.026 32.600 -0.110 0.000 1.723 13 M HN 0.401 nan 8.290 nan 0.000 0.459 14 V N -0.241 119.635 119.914 -0.064 0.000 2.914 14 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 14 V C -1.327 174.729 176.094 -0.064 0.000 1.084 14 V CA -0.725 61.565 62.300 -0.015 0.000 0.963 14 V CB 2.064 33.943 31.823 0.094 0.000 1.025 14 V HN 0.832 nan 8.190 nan 0.000 0.432 15 K N 3.708 124.062 120.400 -0.077 0.000 2.668 15 K HA 0.648 4.968 4.320 -0.000 0.000 0.246 15 K C -1.487 175.029 176.600 -0.140 0.000 0.976 15 K CA -0.460 55.769 56.287 -0.096 0.000 0.902 15 K CB 0.936 33.392 32.500 -0.073 0.000 1.172 15 K HN 0.865 nan 8.250 nan 0.000 0.452 16 I N 5.869 126.339 120.570 -0.167 0.000 2.354 16 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 16 I C -0.382 175.618 176.117 -0.195 0.000 0.989 16 I CA -0.991 60.166 61.300 -0.239 0.000 1.188 16 I CB 1.125 38.935 38.000 -0.316 0.000 1.342 16 I HN 0.338 nan 8.210 nan 0.000 0.457 17 L N 4.867 125.991 121.223 -0.166 0.000 2.342 17 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 17 L C -0.468 176.356 176.870 -0.077 0.000 1.008 17 L CA -0.743 54.038 54.840 -0.100 0.000 0.818 17 L CB 2.098 44.129 42.059 -0.048 0.000 1.296 17 L HN 0.530 nan 8.230 nan 0.000 0.427 18 D N 1.481 121.868 120.400 -0.021 0.000 2.373 18 D HA 0.324 4.964 4.640 -0.000 0.000 0.227 18 D C 0.410 176.802 176.300 0.154 0.000 1.091 18 D CA -0.293 53.761 54.000 0.091 0.000 0.840 18 D CB 2.206 43.074 40.800 0.115 0.000 1.060 18 D HN 0.622 nan 8.370 nan 0.000 0.502 19 A N 3.410 126.360 122.820 0.216 0.000 2.208 19 A HA 0.044 4.364 4.320 -0.000 0.000 0.209 19 A C 1.868 179.556 177.584 0.172 0.000 1.161 19 A CA 0.330 52.465 52.037 0.163 0.000 0.782 19 A CB 0.172 19.260 19.000 0.146 0.000 0.816 19 A HN 0.486 nan 8.150 nan 0.000 0.477 20 V N -0.345 119.723 119.914 0.258 0.000 2.426 20 V HA -0.095 4.025 4.120 -0.000 0.000 0.242 20 V C 2.201 178.389 176.094 0.157 0.000 1.036 20 V CA 1.965 64.394 62.300 0.214 0.000 1.044 20 V CB -0.338 31.674 31.823 0.315 0.000 0.688 20 V HN 0.485 nan 8.190 nan 0.000 0.462 21 K N -0.267 120.233 120.400 0.166 0.000 2.356 21 K HA 0.254 4.574 4.320 -0.000 0.000 0.195 21 K C 1.248 177.895 176.600 0.078 0.000 1.037 21 K CA 0.649 57.002 56.287 0.110 0.000 1.014 21 K CB 0.401 32.964 32.500 0.105 0.000 0.815 21 K HN 0.522 nan 8.250 nan 0.000 0.507 22 G N 2.682 111.530 108.800 0.079 0.000 2.246 22 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.273 22 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.273 22 G C 0.043 174.966 174.900 0.038 0.000 1.055 22 G CA 0.770 45.901 45.100 0.052 0.000 0.851 22 G HN 0.409 nan 8.290 nan 0.000 0.500 23 T N -3.220 111.358 114.554 0.040 0.000 2.883 23 T HA 0.779 5.129 4.350 -0.000 0.000 0.296 23 T C -3.091 171.612 174.700 0.005 0.000 1.117 23 T CA -1.764 60.350 62.100 0.023 0.000 1.006 23 T CB 3.272 72.158 68.868 0.030 0.000 1.191 23 T HN -0.011 nan 8.240 nan 0.000 0.508 24 P HA 0.406 nan 4.420 nan 0.000 0.270 24 P C -0.918 176.344 177.300 -0.064 0.000 1.223 24 P CA -0.400 62.670 63.100 -0.051 0.000 0.785 24 P CB 0.180 31.853 31.700 -0.045 0.000 0.923 25 A N 2.429 125.152 122.820 -0.163 0.000 2.316 25 A HA 0.566 4.885 4.320 -0.000 0.000 0.311 25 A C 0.719 178.193 177.584 -0.184 0.000 1.339 25 A CA -0.198 51.669 52.037 -0.284 0.000 0.960 25 A CB -0.626 17.909 19.000 -0.776 0.000 1.152 25 A HN 0.580 nan 8.150 nan 0.000 0.547 26 G N 0.501 109.297 108.800 -0.008 0.000 2.448 26 G HA2 0.460 4.419 3.960 -0.000 0.000 0.285 26 G HA3 0.460 4.419 3.960 -0.000 0.000 0.285 26 G C 0.465 175.391 174.900 0.044 0.000 1.176 26 G CA 0.241 45.343 45.100 0.003 0.000 0.852 26 G HN 1.435 nan 8.290 nan 0.000 0.530 27 S N -1.627 114.078 115.700 0.008 0.000 3.698 27 S HA -0.185 4.285 4.470 -0.000 0.000 0.338 27 S C 0.255 174.875 174.600 0.033 0.000 1.089 27 S CA 0.480 58.692 58.200 0.020 0.000 0.991 27 S CB -1.552 61.667 63.200 0.032 0.000 0.909 27 S HN 0.787 nan 8.310 nan 0.000 0.485 28 V N 1.442 121.344 119.914 -0.020 0.000 2.406 28 V HA 0.644 4.763 4.120 -0.000 0.000 0.272 28 V C 0.729 176.816 176.094 -0.011 0.000 1.043 28 V CA -0.101 62.179 62.300 -0.034 0.000 0.915 28 V CB 1.164 32.903 31.823 -0.141 0.000 0.988 28 V HN 0.665 nan 8.190 nan 0.000 0.466 29 A N 6.734 129.552 122.820 -0.004 0.000 2.401 29 A HA 0.760 5.080 4.320 -0.000 0.000 0.259 29 A C -0.474 177.077 177.584 -0.055 0.000 1.103 29 A CA -0.154 51.866 52.037 -0.028 0.000 0.789 29 A CB 0.232 19.219 19.000 -0.022 0.000 1.035 29 A HN 1.042 nan 8.150 nan 0.000 0.491 30 L N 0.078 121.232 121.223 -0.116 0.000 2.403 30 L HA 0.946 5.286 4.340 -0.000 0.000 0.253 30 L C -0.601 176.137 176.870 -0.220 0.000 1.045 30 L CA -0.925 53.767 54.840 -0.247 0.000 0.845 30 L CB 1.887 43.681 42.059 -0.443 0.000 1.447 30 L HN 0.776 nan 8.230 nan 0.000 0.411 31 K N 0.211 120.449 120.400 -0.271 0.000 2.523 31 K HA 0.827 5.147 4.320 -0.000 0.000 0.257 31 K C -1.921 174.557 176.600 -0.203 0.000 0.932 31 K CA -0.869 55.306 56.287 -0.186 0.000 0.812 31 K CB 2.494 34.914 32.500 -0.134 0.000 1.326 31 K HN 0.483 nan 8.250 nan 0.000 0.433 32 V N 1.823 121.665 119.914 -0.120 0.000 2.459 32 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 32 V C -0.591 175.518 176.094 0.025 0.000 1.029 32 V CA -0.550 61.719 62.300 -0.052 0.000 0.874 32 V CB 1.513 33.324 31.823 -0.020 0.000 0.985 32 V HN 0.894 nan 8.190 nan 0.000 0.438 33 S N 3.302 119.036 115.700 0.056 0.000 2.599 33 S HA 0.637 5.107 4.470 -0.000 0.000 0.294 33 S C -0.858 173.898 174.600 0.261 0.000 1.094 33 S CA -0.678 57.606 58.200 0.140 0.000 0.931 33 S CB 2.117 65.367 63.200 0.084 0.000 1.093 33 S HN 0.794 nan 8.310 nan 0.000 0.488 34 Q N 1.266 121.181 119.800 0.192 0.000 2.353 34 Q HA 0.416 4.756 4.340 -0.000 0.000 0.268 34 Q C -1.168 174.730 176.000 -0.170 0.000 1.045 34 Q CA -0.712 54.993 55.803 -0.164 0.000 0.811 34 Q CB 1.316 29.883 28.738 -0.285 0.000 1.305 34 Q HN 0.545 nan 8.270 nan 0.000 0.447 35 K N 2.031 122.107 120.400 -0.541 0.000 2.368 35 K HA 0.154 4.474 4.320 -0.000 0.000 0.282 35 K C -0.367 175.909 176.600 -0.540 0.000 1.035 35 K CA 0.080 55.815 56.287 -0.920 0.000 0.973 35 K CB 0.643 32.511 32.500 -1.052 0.000 0.957 35 K HN 0.749 nan 8.250 nan 0.000 0.474 36 T N 0.513 114.790 114.554 -0.460 0.000 2.897 36 T HA 0.374 4.723 4.350 -0.000 0.000 0.278 36 T C 1.409 175.954 174.700 -0.259 0.000 0.981 36 T CA -0.352 61.575 62.100 -0.288 0.000 0.973 36 T CB 1.553 70.299 68.868 -0.204 0.000 1.092 36 T HN 0.542 nan 8.240 nan 0.000 0.543 37 A N 1.387 124.097 122.820 -0.183 0.000 1.915 37 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 37 A C 1.723 179.219 177.584 -0.146 0.000 1.198 37 A CA 2.371 54.319 52.037 -0.148 0.000 0.647 37 A CB -1.468 17.468 19.000 -0.107 0.000 0.825 37 A HN 1.023 nan 8.150 nan 0.000 0.456 38 D N -2.576 117.740 120.400 -0.140 0.000 2.324 38 D HA 0.346 4.986 4.640 -0.000 0.000 0.235 38 D C 1.059 177.266 176.300 -0.155 0.000 1.095 38 D CA 0.964 54.890 54.000 -0.123 0.000 0.871 38 D CB -0.494 40.250 40.800 -0.093 0.000 0.906 38 D HN 0.900 nan 8.370 nan 0.000 0.522 39 G N -1.394 107.270 108.800 -0.228 0.000 2.195 39 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 39 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 39 G C 0.674 175.331 174.900 -0.405 0.000 0.984 39 G CA -0.014 44.912 45.100 -0.290 0.000 0.633 39 G HN 0.815 nan 8.290 nan 0.000 0.525 40 G N -1.241 107.350 108.800 -0.348 0.000 2.525 40 G HA2 0.508 4.468 3.960 -0.000 0.000 0.287 40 G HA3 0.508 4.468 3.960 -0.000 0.000 0.287 40 G C -0.498 174.069 174.900 -0.556 0.000 1.350 40 G CA -0.644 44.265 45.100 -0.319 0.000 1.039 40 G HN 0.358 nan 8.290 nan 0.000 0.513 41 W N -1.568 119.693 121.300 -0.065 0.000 2.702 41 W HA 0.564 5.224 4.660 -0.000 0.000 0.331 41 W C 0.001 176.480 176.519 -0.067 0.000 1.049 41 W CA -0.558 56.740 57.345 -0.078 0.000 1.230 41 W CB 2.426 31.846 29.460 -0.066 0.000 1.408 41 W HN 0.483 nan 8.180 nan 0.000 0.492 42 T N 3.022 117.673 114.554 0.162 0.000 2.792 42 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 42 T C -0.704 174.058 174.700 0.103 0.000 0.990 42 T CA -0.553 61.600 62.100 0.089 0.000 0.960 42 T CB 0.926 69.805 68.868 0.019 0.000 0.939 42 T HN 0.468 nan 8.240 nan 0.000 0.439 43 Q N 4.419 124.262 119.800 0.072 0.000 2.296 43 Q HA 0.311 4.651 4.340 -0.000 0.000 0.262 43 Q C 0.900 176.927 176.000 0.045 0.000 0.981 43 Q CA -0.126 55.706 55.803 0.048 0.000 0.905 43 Q CB 0.430 29.178 28.738 0.017 0.000 1.186 43 Q HN 0.863 nan 8.270 nan 0.000 0.399 44 I N 0.411 121.015 120.570 0.058 0.000 4.181 44 I HA 0.612 4.782 4.170 -0.000 0.000 0.331 44 I C 0.061 176.198 176.117 0.034 0.000 1.312 44 I CA -0.370 60.967 61.300 0.061 0.000 1.146 44 I CB 0.842 38.912 38.000 0.117 0.000 1.074 44 I HN 0.415 nan 8.210 nan 0.000 0.402 45 A N 1.044 123.869 122.820 0.009 0.000 2.597 45 A HA 0.718 5.038 4.320 -0.000 0.000 0.292 45 A C -0.461 177.096 177.584 -0.046 0.000 1.057 45 A CA 0.080 52.105 52.037 -0.020 0.000 0.674 45 A CB 0.977 19.959 19.000 -0.032 0.000 1.278 45 A HN 0.301 nan 8.150 nan 0.000 0.416 46 T N -1.431 113.091 114.554 -0.052 0.000 2.883 46 T HA 0.948 5.298 4.350 -0.000 0.000 0.301 46 T C -0.088 174.572 174.700 -0.067 0.000 1.158 46 T CA -0.075 61.984 62.100 -0.068 0.000 1.007 46 T CB 1.690 70.525 68.868 -0.054 0.000 1.186 46 T HN 2.443 nan 8.240 nan 0.000 0.499 47 G N -0.215 108.538 108.800 -0.077 0.000 2.559 47 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 47 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 47 G C -2.059 172.803 174.900 -0.063 0.000 1.424 47 G CA -0.623 44.438 45.100 -0.066 0.000 0.786 47 G HN 1.020 nan 8.290 nan 0.000 0.485 48 V N 0.817 120.700 119.914 -0.050 0.000 2.638 48 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 48 V C 0.591 176.656 176.094 -0.047 0.000 1.052 48 V CA -0.395 61.881 62.300 -0.040 0.000 0.885 48 V CB 1.766 33.573 31.823 -0.026 0.000 0.999 48 V HN 1.242 nan 8.190 nan 0.000 0.424 49 T N 0.682 115.206 114.554 -0.050 0.000 2.926 49 T HA 0.329 4.679 4.350 -0.000 0.000 0.307 49 T C -0.055 174.612 174.700 -0.055 0.000 1.059 49 T CA -0.559 61.500 62.100 -0.070 0.000 1.122 49 T CB 0.780 69.598 68.868 -0.084 0.000 0.972 49 T HN 0.812 nan 8.240 nan 0.000 0.545 50 D N 1.426 121.788 120.400 -0.065 0.000 2.478 50 D HA 0.435 5.075 4.640 -0.000 0.000 0.274 50 D C 1.500 177.784 176.300 -0.027 0.000 1.234 50 D CA -0.409 53.572 54.000 -0.031 0.000 1.069 50 D CB -0.106 40.690 40.800 -0.008 0.000 1.113 50 D HN 0.579 nan 8.370 nan 0.000 0.571 51 A N -1.092 121.724 122.820 -0.006 0.000 2.172 51 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 51 A C 1.822 179.400 177.584 -0.010 0.000 1.154 51 A CA 1.792 53.827 52.037 -0.003 0.000 0.701 51 A CB -1.214 17.790 19.000 0.007 0.000 0.789 51 A HN 0.693 nan 8.150 nan 0.000 0.465 52 T N -4.805 109.741 114.554 -0.013 0.000 3.086 52 T HA 0.401 4.751 4.350 -0.000 0.000 0.250 52 T C 1.259 175.927 174.700 -0.053 0.000 1.074 52 T CA 1.010 63.099 62.100 -0.017 0.000 0.988 52 T CB -0.097 68.779 68.868 0.013 0.000 0.988 52 T HN 1.625 nan 8.240 nan 0.000 0.530 53 G N 0.825 109.579 108.800 -0.075 0.000 2.147 53 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 53 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 53 G C -0.328 174.498 174.900 -0.124 0.000 1.005 53 G CA 0.235 45.270 45.100 -0.110 0.000 0.713 53 G HN 0.678 nan 8.290 nan 0.000 0.515 54 E N -1.181 118.927 120.200 -0.154 0.000 2.339 54 E HA 0.781 5.131 4.350 -0.000 0.000 0.262 54 E C -0.335 176.083 176.600 -0.303 0.000 0.934 54 E CA -1.109 55.145 56.400 -0.243 0.000 0.802 54 E CB 1.966 31.459 29.700 -0.345 0.000 1.275 54 E HN 0.192 nan 8.360 nan 0.000 0.427 55 I N 1.730 122.092 120.570 -0.348 0.000 2.497 55 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 55 I C -1.017 174.905 176.117 -0.326 0.000 1.060 55 I CA -0.559 60.569 61.300 -0.286 0.000 1.071 55 I CB 1.243 39.152 38.000 -0.151 0.000 1.216 55 I HN 0.445 nan 8.210 nan 0.000 0.442 56 H N 4.766 123.807 119.070 -0.048 0.000 2.525 56 H HA 0.274 4.830 4.556 -0.000 0.000 0.339 56 H C 0.008 175.304 175.328 -0.053 0.000 1.109 56 H CA -0.136 55.880 56.048 -0.052 0.000 1.352 56 H CB 0.428 30.166 29.762 -0.040 0.000 1.461 56 H HN 0.533 nan 8.280 nan 0.000 0.533 57 N N 1.088 119.824 118.700 0.060 0.000 2.738 57 N HA -0.222 4.517 4.740 -0.000 0.000 0.249 57 N C 0.516 176.009 175.510 -0.028 0.000 1.047 57 N CA -0.022 53.032 53.050 0.008 0.000 0.707 57 N CB -0.502 37.999 38.487 0.024 0.000 0.937 57 N HN 0.388 nan 8.380 nan 0.000 0.545 58 L N 0.406 121.589 121.223 -0.067 0.000 1.994 58 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 58 L C 0.922 177.739 176.870 -0.088 0.000 1.071 58 L CA 1.787 56.572 54.840 -0.091 0.000 0.745 58 L CB 0.027 42.006 42.059 -0.134 0.000 0.892 58 L HN 0.464 nan 8.230 nan 0.000 0.431 59 I N -5.304 115.198 120.570 -0.113 0.000 3.191 59 I HA 0.530 4.700 4.170 -0.000 0.000 0.313 59 I C -0.415 175.664 176.117 -0.064 0.000 1.193 59 I CA -0.471 60.776 61.300 -0.089 0.000 0.968 59 I CB 1.753 39.668 38.000 -0.141 0.000 1.262 59 I HN -0.003 nan 8.210 nan 0.000 0.456 60 T N -2.072 112.478 114.554 -0.007 0.000 2.948 60 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 60 T C 0.613 175.362 174.700 0.080 0.000 1.019 60 T CA -0.586 61.533 62.100 0.031 0.000 1.013 60 T CB 1.894 70.787 68.868 0.043 0.000 1.117 60 T HN 0.745 nan 8.240 nan 0.000 0.533 61 E N -0.018 120.249 120.200 0.110 0.000 2.160 61 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 61 E C 2.019 178.703 176.600 0.139 0.000 0.991 61 E CA 1.236 57.729 56.400 0.156 0.000 0.810 61 E CB -0.070 29.712 29.700 0.137 0.000 0.742 61 E HN 0.769 nan 8.360 nan 0.000 0.466 62 Q N 0.757 120.618 119.800 0.101 0.000 2.124 62 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 62 Q C 1.655 177.717 176.000 0.103 0.000 0.977 62 Q CA 1.286 57.139 55.803 0.083 0.000 0.850 62 Q CB 0.132 28.907 28.738 0.062 0.000 0.901 62 Q HN 0.315 nan 8.270 nan 0.000 0.429 63 Q N -1.242 118.634 119.800 0.126 0.000 2.403 63 Q HA 0.009 4.349 4.340 -0.000 0.000 0.203 63 Q C -0.473 175.696 176.000 0.282 0.000 0.932 63 Q CA -0.095 55.802 55.803 0.156 0.000 0.945 63 Q CB 0.501 29.309 28.738 0.117 0.000 1.045 63 Q HN 0.163 nan 8.270 nan 0.000 0.511 64 F N 2.341 122.312 119.950 0.034 0.000 2.597 64 F HA 0.340 4.867 4.527 -0.000 0.000 0.336 64 F C -2.502 173.319 175.800 0.034 0.000 1.432 64 F CA -3.012 54.980 58.000 -0.013 0.000 1.120 64 F CB 0.934 39.868 39.000 -0.111 0.000 1.253 64 F HN -0.099 nan 8.300 nan 0.000 0.546 65 P HA 0.292 nan 4.420 nan 0.000 0.278 65 P C -0.364 176.855 177.300 -0.135 0.000 1.258 65 P CA -0.313 62.752 63.100 -0.058 0.000 0.811 65 P CB 1.173 32.872 31.700 -0.002 0.000 1.063 66 A N 0.556 123.301 122.820 -0.125 0.000 2.586 66 A HA 0.434 4.754 4.320 -0.000 0.000 0.231 66 A C 0.841 178.347 177.584 -0.131 0.000 1.055 66 A CA 1.284 53.240 52.037 -0.135 0.000 0.756 66 A CB -1.350 17.625 19.000 -0.042 0.000 0.988 66 A HN 0.957 nan 8.150 nan 0.000 0.509 67 G N -0.804 107.888 108.800 -0.179 0.000 2.368 67 G HA2 0.450 4.410 3.960 -0.000 0.000 0.302 67 G HA3 0.450 4.410 3.960 -0.000 0.000 0.302 67 G C -1.155 173.552 174.900 -0.322 0.000 1.329 67 G CA -0.295 44.646 45.100 -0.266 0.000 0.935 67 G HN 1.329 nan 8.290 nan 0.000 0.590 68 V N 0.501 120.165 119.914 -0.416 0.000 2.509 68 V HA 0.689 4.809 4.120 -0.000 0.000 0.284 68 V C -0.576 175.233 176.094 -0.474 0.000 1.047 68 V CA -0.202 61.903 62.300 -0.325 0.000 0.952 68 V CB 0.916 32.618 31.823 -0.201 0.000 0.988 68 V HN 0.617 nan 8.190 nan 0.000 0.469 69 Y N 2.935 123.032 120.300 -0.338 0.000 2.545 69 Y HA 0.703 5.253 4.550 -0.000 0.000 0.348 69 Y C 0.122 175.915 175.900 -0.178 0.000 1.002 69 Y CA -0.937 57.016 58.100 -0.246 0.000 1.039 69 Y CB 1.973 40.095 38.460 -0.563 0.000 1.271 69 Y HN 0.495 nan 8.280 nan 0.000 0.467 70 R N 1.460 121.971 120.500 0.018 0.000 2.532 70 R HA 0.772 5.112 4.340 -0.000 0.000 0.297 70 R C -2.368 173.869 176.300 -0.105 0.000 0.984 70 R CA -0.605 55.373 56.100 -0.204 0.000 0.884 70 R CB 1.404 31.184 30.300 -0.866 0.000 1.182 70 R HN 0.564 nan 8.270 nan 0.000 0.442 71 V N 3.946 123.835 119.914 -0.041 0.000 2.378 71 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 71 V C -0.363 175.520 176.094 -0.352 0.000 1.016 71 V CA -0.654 61.516 62.300 -0.216 0.000 0.840 71 V CB 1.442 33.155 31.823 -0.183 0.000 0.994 71 V HN 0.777 nan 8.190 nan 0.000 0.431 72 E N 4.134 124.076 120.200 -0.431 0.000 2.133 72 E HA 0.552 4.902 4.350 -0.000 0.000 0.274 72 E C -1.601 174.741 176.600 -0.431 0.000 0.930 72 E CA -0.534 55.676 56.400 -0.317 0.000 0.770 72 E CB 0.979 30.544 29.700 -0.224 0.000 1.104 72 E HN 0.524 nan 8.360 nan 0.000 0.403 73 F N 2.632 122.497 119.950 -0.142 0.000 2.427 73 F HA 0.179 4.705 4.527 -0.000 0.000 0.346 73 F C 0.492 176.217 175.800 -0.125 0.000 1.120 73 F CA -0.982 56.926 58.000 -0.152 0.000 1.033 73 F CB 1.272 40.142 39.000 -0.216 0.000 1.126 73 F HN 0.368 nan 8.300 nan 0.000 0.462 74 D N 2.145 122.582 120.400 0.062 0.000 2.558 74 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 74 D C 1.330 177.672 176.300 0.069 0.000 1.143 74 D CA 0.066 54.093 54.000 0.045 0.000 1.010 74 D CB 0.297 41.109 40.800 0.020 0.000 1.068 74 D HN 0.653 nan 8.370 nan 0.000 0.511 75 T N -0.479 114.125 114.554 0.084 0.000 2.985 75 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 75 T C 1.775 176.638 174.700 0.272 0.000 1.076 75 T CA 0.565 62.742 62.100 0.127 0.000 1.135 75 T CB 0.115 69.061 68.868 0.131 0.000 0.890 75 T HN 0.245 nan 8.240 nan 0.000 0.480 76 K N 1.598 122.130 120.400 0.219 0.000 2.032 76 K HA -0.001 4.319 4.320 -0.000 0.000 0.209 76 K C 2.622 179.334 176.600 0.187 0.000 1.048 76 K CA 1.312 57.731 56.287 0.221 0.000 0.927 76 K CB -0.650 31.921 32.500 0.119 0.000 0.712 76 K HN 0.382 nan 8.250 nan 0.000 0.441 77 A N 0.264 123.155 122.820 0.118 0.000 1.933 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 77 A C 2.049 179.667 177.584 0.056 0.000 1.175 77 A CA 1.481 53.563 52.037 0.075 0.000 0.628 77 A CB -0.889 18.141 19.000 0.050 0.000 0.814 77 A HN 0.609 nan 8.150 nan 0.000 0.444 78 Y N -1.082 119.169 120.300 -0.082 0.000 2.128 78 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 78 Y C 2.090 177.839 175.900 -0.252 0.000 1.154 78 Y CA 1.955 59.913 58.100 -0.238 0.000 1.149 78 Y CB -0.497 37.710 38.460 -0.421 0.000 0.976 78 Y HN 0.462 nan 8.280 nan 0.000 0.505 79 W N -0.206 121.117 121.300 0.038 0.000 2.409 79 W HA -0.129 4.531 4.660 0.000 0.000 0.299 79 W C 2.543 179.024 176.519 -0.062 0.000 1.203 79 W CA 1.578 58.905 57.345 -0.031 0.000 1.298 79 W CB -0.718 28.804 29.460 0.103 0.000 1.127 79 W HN -0.126 nan 8.180 nan 0.000 0.528 80 T N 0.182 114.844 114.554 0.181 0.000 2.720 80 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 80 T C 1.614 176.327 174.700 0.021 0.000 1.037 80 T CA 1.673 63.831 62.100 0.096 0.000 1.144 80 T CB -0.609 68.303 68.868 0.073 0.000 0.864 80 T HN 0.255 nan 8.240 nan 0.000 0.444 81 N N 0.503 119.172 118.700 -0.052 0.000 2.188 81 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 81 N C 1.709 177.142 175.510 -0.129 0.000 1.018 81 N CA 0.865 53.855 53.050 -0.099 0.000 0.858 81 N CB -0.015 38.386 38.487 -0.143 0.000 0.989 81 N HN 0.333 nan 8.380 nan 0.000 0.426 82 Q N -0.331 119.351 119.800 -0.196 0.000 2.436 82 Q HA 0.026 4.366 4.340 -0.000 0.000 0.209 82 Q C 0.996 177.001 176.000 0.009 0.000 0.965 82 Q CA 0.955 56.670 55.803 -0.148 0.000 0.910 82 Q CB 0.088 28.697 28.738 -0.215 0.000 0.980 82 Q HN 0.647 nan 8.270 nan 0.000 0.491 83 G N 0.281 109.106 108.800 0.042 0.000 2.176 83 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 83 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 83 G C 0.136 175.098 174.900 0.104 0.000 0.986 83 G CA 0.300 45.437 45.100 0.062 0.000 0.643 83 G HN 0.268 nan 8.290 nan 0.000 0.522 84 S N 0.408 116.216 115.700 0.179 0.000 2.541 84 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 84 S C 0.238 174.940 174.600 0.170 0.000 1.196 84 S CA -0.080 58.231 58.200 0.186 0.000 1.062 84 S CB 1.708 65.072 63.200 0.272 0.000 1.009 84 S HN 0.301 nan 8.310 nan 0.000 0.502 85 T N 5.791 120.422 114.554 0.129 0.000 2.762 85 T HA 0.407 4.757 4.350 -0.000 0.000 0.303 85 T C -2.131 172.658 174.700 0.147 0.000 0.977 85 T CA -0.946 61.237 62.100 0.138 0.000 0.961 85 T CB 0.528 69.481 68.868 0.142 0.000 0.944 85 T HN 0.418 nan 8.240 nan 0.000 0.481 86 P HA 0.392 nan 4.420 nan 0.000 0.285 86 P C 0.385 177.454 177.300 -0.386 0.000 1.285 86 P CA -0.816 62.188 63.100 -0.161 0.000 0.854 86 P CB 1.323 33.028 31.700 0.009 0.000 1.180 87 F N 0.455 119.844 119.950 -0.936 0.000 2.188 87 F HA 0.125 4.652 4.527 -0.000 0.000 0.289 87 F C 0.845 176.343 175.800 -0.502 0.000 1.082 87 F CA 0.817 58.203 58.000 -1.024 0.000 1.282 87 F CB -0.779 37.337 39.000 -1.473 0.000 1.060 87 F HN 0.267 nan 8.300 nan 0.000 0.493 88 H N 0.821 119.754 119.070 -0.228 0.000 2.582 88 H HA 0.149 4.705 4.556 -0.000 0.000 0.345 88 H C 1.234 176.500 175.328 -0.103 0.000 1.104 88 H CA 0.046 55.992 56.048 -0.170 0.000 1.390 88 H CB 0.702 30.580 29.762 0.193 0.000 1.461 88 H HN 0.107 nan 8.280 nan 0.000 0.551 89 E N 1.210 121.410 120.200 -0.001 0.000 2.152 89 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 89 E C 0.095 176.736 176.600 0.069 0.000 0.983 89 E CA 0.657 57.063 56.400 0.010 0.000 0.818 89 E CB 0.472 30.156 29.700 -0.026 0.000 0.758 89 E HN 0.259 nan 8.360 nan 0.000 0.467 90 V N -1.152 118.824 119.914 0.103 0.000 3.264 90 V HA 0.576 4.696 4.120 -0.000 0.000 0.294 90 V C -1.944 174.177 176.094 0.046 0.000 1.429 90 V CA -0.488 61.851 62.300 0.066 0.000 1.053 90 V CB 2.134 33.972 31.823 0.025 0.000 1.128 90 V HN 0.005 nan 8.190 nan 0.000 0.452 91 A N 3.206 125.984 122.820 -0.071 0.000 2.287 91 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 91 A C -0.629 176.956 177.584 0.001 0.000 1.220 91 A CA -0.502 51.350 52.037 -0.309 0.000 0.835 91 A CB 0.970 19.416 19.000 -0.925 0.000 1.180 91 A HN 0.719 nan 8.150 nan 0.000 0.500 92 E N 1.627 121.865 120.200 0.064 0.000 2.171 92 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 92 E C -1.285 175.404 176.600 0.149 0.000 0.916 92 E CA -0.533 55.917 56.400 0.083 0.000 0.774 92 E CB 2.260 31.985 29.700 0.041 0.000 1.128 92 E HN 0.342 nan 8.360 nan 0.000 0.403 93 V N 3.325 123.344 119.914 0.175 0.000 2.407 93 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 93 V C -0.293 175.970 176.094 0.281 0.000 1.018 93 V CA -0.784 61.661 62.300 0.241 0.000 0.842 93 V CB 1.772 33.775 31.823 0.299 0.000 0.996 93 V HN 0.372 nan 8.190 nan 0.000 0.426 94 V N 6.592 126.677 119.914 0.285 0.000 2.487 94 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 94 V C -0.587 175.749 176.094 0.404 0.000 1.028 94 V CA -0.589 61.873 62.300 0.270 0.000 0.860 94 V CB 1.337 33.256 31.823 0.161 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 0.848 120.897 119.950 0.165 0.000 2.678 95 F HA 0.619 5.146 4.527 -0.000 0.000 0.308 95 F C -1.022 174.850 175.800 0.121 0.000 1.118 95 F CA -0.979 57.107 58.000 0.144 0.000 0.959 95 F CB 1.477 40.564 39.000 0.144 0.000 1.305 95 F HN 0.374 nan 8.300 nan 0.000 0.443 96 D N 2.103 122.577 120.400 0.123 0.000 2.308 96 D HA 0.537 5.177 4.640 -0.000 0.000 0.251 96 D C -0.676 175.538 176.300 -0.144 0.000 1.127 96 D CA 0.328 54.281 54.000 -0.079 0.000 0.876 96 D CB 1.911 42.704 40.800 -0.012 0.000 1.176 96 D HN 0.924 nan 8.370 nan 0.000 0.446 97 A N 4.123 126.712 122.820 -0.386 0.000 2.337 97 A HA 0.471 4.791 4.320 -0.000 0.000 0.329 97 A C -0.650 176.572 177.584 -0.604 0.000 1.146 97 A CA -0.607 51.138 52.037 -0.487 0.000 0.800 97 A CB 0.895 19.399 19.000 -0.826 0.000 1.220 97 A HN 0.669 nan 8.150 nan 0.000 0.472 98 H N 3.245 122.403 119.070 0.147 0.000 2.379 98 H HA 0.208 4.764 4.556 -0.000 0.000 0.229 98 H C -2.312 173.136 175.328 0.200 0.000 1.423 98 H CA -1.391 54.733 56.048 0.126 0.000 1.375 98 H CB 0.651 30.503 29.762 0.150 0.000 1.592 98 H HN 0.513 nan 8.280 nan 0.000 0.507 99 P HA -0.041 nan 4.420 nan 0.000 0.235 99 P C 0.493 177.869 177.300 0.127 0.000 1.177 99 P CA 0.301 63.547 63.100 0.242 0.000 0.785 99 P CB 0.473 32.234 31.700 0.101 0.000 0.885 100 E N 1.329 121.566 120.200 0.061 0.000 2.126 100 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 100 E C 0.812 177.414 176.600 0.003 0.000 1.180 100 E CA 0.786 57.193 56.400 0.012 0.000 1.055 100 E CB -1.458 28.255 29.700 0.022 0.000 1.088 100 E HN 0.326 nan 8.360 nan 0.000 0.444 101 G N 2.265 111.033 108.800 -0.052 0.000 3.298 101 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.226 101 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.226 101 G C 0.055 174.967 174.900 0.019 0.000 1.138 101 G CA -0.787 44.288 45.100 -0.040 0.000 1.136 101 G HN 0.512 nan 8.290 nan 0.000 0.618 102 H N -1.565 117.556 119.070 0.085 0.000 2.822 102 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 102 H C 1.225 176.575 175.328 0.036 0.000 1.151 102 H CA 1.553 57.643 56.048 0.069 0.000 1.151 102 H CB -0.539 29.227 29.762 0.006 0.000 1.343 102 H HN 0.778 nan 8.280 nan 0.000 0.382 103 R N 1.550 122.155 120.500 0.175 0.000 2.351 103 R HA 0.151 4.491 4.340 -0.000 0.000 0.318 103 R C -0.203 176.278 176.300 0.301 0.000 1.055 103 R CA 0.027 56.217 56.100 0.150 0.000 0.968 103 R CB 0.303 30.708 30.300 0.174 0.000 0.974 103 R HN 0.340 nan 8.270 nan 0.000 0.439 104 H N 3.374 122.486 119.070 0.071 0.000 2.525 104 H HA 0.162 4.717 4.556 -0.000 0.000 0.339 104 H C -0.870 174.426 175.328 -0.053 0.000 1.109 104 H CA -0.515 55.584 56.048 0.085 0.000 1.352 104 H CB 0.959 30.743 29.762 0.036 0.000 1.461 104 H HN 0.517 nan 8.280 nan 0.000 0.533 105 Y N 1.206 121.599 120.300 0.155 0.000 2.331 105 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 105 Y C -0.052 175.817 175.900 -0.051 0.000 0.960 105 Y CA -0.628 57.502 58.100 0.051 0.000 1.130 105 Y CB 1.989 40.500 38.460 0.085 0.000 1.164 105 Y HN 0.527 nan 8.280 nan 0.000 0.458 106 T N 5.350 119.928 114.554 0.040 0.000 2.786 106 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 106 T C -0.920 173.762 174.700 -0.031 0.000 0.992 106 T CA -0.595 61.499 62.100 -0.010 0.000 0.954 106 T CB 0.523 69.380 68.868 -0.020 0.000 0.934 106 T HN 0.151 nan 8.240 nan 0.000 0.440 107 L N 3.555 124.757 121.223 -0.033 0.000 2.259 107 L HA 0.628 4.967 4.340 -0.000 0.000 0.288 107 L C 0.478 177.315 176.870 -0.056 0.000 1.051 107 L CA -0.623 54.195 54.840 -0.037 0.000 0.824 107 L CB 0.298 42.383 42.059 0.045 0.000 1.206 107 L HN 0.780 nan 8.230 nan 0.000 0.429 108 A N 4.375 127.150 122.820 -0.075 0.000 2.290 108 A HA 0.738 5.058 4.320 -0.000 0.000 0.310 108 A C -0.874 176.622 177.584 -0.147 0.000 1.202 108 A CA -0.389 51.589 52.037 -0.099 0.000 0.837 108 A CB 0.760 19.723 19.000 -0.063 0.000 1.139 108 A HN 0.560 nan 8.150 nan 0.000 0.509 109 L N 3.028 124.120 121.223 -0.218 0.000 2.439 109 L HA 0.630 4.970 4.340 -0.000 0.000 0.270 109 L C -1.459 175.296 176.870 -0.191 0.000 0.972 109 L CA -0.510 54.159 54.840 -0.285 0.000 0.836 109 L CB 1.803 43.481 42.059 -0.635 0.000 1.255 109 L HN 0.630 nan 8.230 nan 0.000 0.404 110 L N 6.048 127.224 121.223 -0.077 0.000 2.280 110 L HA 0.615 4.955 4.340 -0.000 0.000 0.287 110 L C -1.429 175.488 176.870 0.079 0.000 1.023 110 L CA -0.078 54.759 54.840 -0.006 0.000 0.819 110 L CB 1.060 43.133 42.059 0.023 0.000 1.212 110 L HN 0.561 nan 8.230 nan 0.000 0.420 111 L N 4.490 125.783 121.223 0.117 0.000 2.307 111 L HA 0.673 5.012 4.340 -0.000 0.000 0.284 111 L C -0.050 177.139 176.870 0.532 0.000 1.023 111 L CA -0.334 54.702 54.840 0.327 0.000 0.810 111 L CB 1.667 43.896 42.059 0.284 0.000 1.231 111 L HN 0.616 nan 8.230 nan 0.000 0.423 112 S N 2.039 118.000 115.700 0.435 0.000 2.599 112 S HA 0.442 4.912 4.470 -0.000 0.000 0.287 112 S C -2.059 172.359 174.600 -0.304 0.000 1.105 112 S CA -1.030 57.253 58.200 0.138 0.000 0.899 112 S CB 2.347 65.595 63.200 0.079 0.000 1.100 112 S HN 0.353 nan 8.310 nan 0.000 0.482 113 P HA -0.019 nan 4.420 nan 0.000 0.216 113 P C 0.220 177.428 177.300 -0.153 0.000 1.150 113 P CA 1.355 63.920 63.100 -0.892 0.000 0.843 113 P CB 0.080 31.447 31.700 -0.555 0.000 0.787 114 F N -1.823 118.026 119.950 -0.169 0.000 2.698 114 F HA 0.395 4.922 4.527 -0.000 0.000 0.304 114 F C 0.648 176.457 175.800 0.015 0.000 1.108 114 F CA -0.054 57.904 58.000 -0.070 0.000 1.263 114 F CB 0.396 39.293 39.000 -0.172 0.000 1.013 114 F HN -0.259 nan 8.300 nan 0.000 0.532 115 S N -0.103 115.742 115.700 0.242 0.000 2.537 115 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 115 S C -1.718 173.011 174.600 0.216 0.000 1.148 115 S CA -0.447 57.868 58.200 0.193 0.000 0.868 115 S CB 0.885 64.136 63.200 0.085 0.000 1.115 115 S HN 0.162 nan 8.310 nan 0.000 0.461 116 Y N -0.383 119.948 120.300 0.051 0.000 2.588 116 Y HA 0.821 5.371 4.550 0.000 0.000 0.343 116 Y C -0.751 175.129 175.900 -0.034 0.000 1.065 116 Y CA -0.923 57.166 58.100 -0.020 0.000 1.038 116 Y CB 1.221 39.619 38.460 -0.104 0.000 1.297 116 Y HN 0.392 nan 8.280 nan 0.000 0.467 117 T N 2.067 116.737 114.554 0.194 0.000 2.812 117 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 117 T C -0.856 173.914 174.700 0.117 0.000 0.990 117 T CA -0.646 61.516 62.100 0.104 0.000 0.960 117 T CB 1.215 70.111 68.868 0.047 0.000 0.948 117 T HN 0.846 nan 8.240 nan 0.000 0.438 118 T N 2.002 116.627 114.554 0.118 0.000 2.770 118 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 118 T C -0.407 174.311 174.700 0.030 0.000 0.988 118 T CA -0.378 61.755 62.100 0.056 0.000 0.957 118 T CB 1.219 70.153 68.868 0.110 0.000 0.930 118 T HN 0.574 nan 8.240 nan 0.000 0.443 119 T N 2.765 117.316 114.554 -0.005 0.000 2.901 119 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 119 T C -1.273 173.413 174.700 -0.024 0.000 1.084 119 T CA -0.438 61.660 62.100 -0.004 0.000 1.008 119 T CB 1.369 70.233 68.868 -0.006 0.000 1.170 119 T HN 1.002 nan 8.240 nan 0.000 0.509 120 A N 2.090 124.898 122.820 -0.020 0.000 2.386 120 A HA 0.773 5.093 4.320 -0.000 0.000 0.311 120 A C -1.243 176.323 177.584 -0.029 0.000 1.068 120 A CA -0.556 51.459 52.037 -0.037 0.000 0.743 120 A CB 1.665 20.639 19.000 -0.043 0.000 1.258 120 A HN 0.706 nan 8.150 nan 0.000 0.429 121 V N 2.739 122.629 119.914 -0.040 0.000 2.378 121 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 121 V C -0.554 175.487 176.094 -0.088 0.000 1.016 121 V CA -0.467 61.806 62.300 -0.044 0.000 0.840 121 V CB 1.437 33.243 31.823 -0.027 0.000 0.994 121 V HN 0.645 nan 8.190 nan 0.000 0.431 122 V N 4.347 124.185 119.914 -0.126 0.000 2.357 122 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 122 V C 0.338 176.334 176.094 -0.163 0.000 1.018 122 V CA -0.044 62.097 62.300 -0.264 0.000 0.841 122 V CB 1.580 33.213 31.823 -0.317 0.000 0.991 122 V HN 0.893 nan 8.190 nan 0.000 0.437 123 S N 0.000 115.619 115.700 -0.135 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 123 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517