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 3czx_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSKIICLTA GHSNTDPGAV NGSDREADLA QDXRNIVASI LRNDYGLTVK DATA SEQUENCE TDGTGKGNXP LRDAVKLIRG SDVAIEFHTN AAANKTATGI EALSTPKNKR DATA SEQUENCE WCQVLGKAVA KKTGWKLRGE DGFKPDNAGQ HSRLAYAQAG GIVFEPFFIS DATA SEQUENCE NDTDLALFKT TKWGICRAIA DAIAXELGAA KV 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.611 177.584 0.046 0.000 1.274 0 A CA 0.000 52.065 52.037 0.047 0.000 0.836 0 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 K N 1.671 122.087 120.400 0.028 0.000 2.202 3 K HA 0.537 4.857 4.320 0.000 0.000 0.264 3 K C -0.485 176.122 176.600 0.012 0.000 1.010 3 K CA -0.068 56.234 56.287 0.026 0.000 0.940 3 K CB 0.782 33.309 32.500 0.044 0.000 0.983 3 K HN 0.444 nan 8.250 nan 0.000 0.475 4 I N 3.459 124.026 120.570 -0.005 0.000 2.418 4 I HA 0.312 4.482 4.170 0.000 0.000 0.287 4 I C -0.285 175.802 176.117 -0.051 0.000 1.008 4 I CA -0.783 60.506 61.300 -0.018 0.000 1.104 4 I CB 1.310 39.298 38.000 -0.020 0.000 1.264 4 I HN 0.313 nan 8.210 nan 0.000 0.438 5 I N 5.824 126.364 120.570 -0.050 0.000 2.336 5 I HA 0.277 4.447 4.170 0.000 0.000 0.292 5 I C -0.173 175.909 176.117 -0.058 0.000 0.991 5 I CA -0.407 60.839 61.300 -0.090 0.000 1.227 5 I CB 1.651 39.607 38.000 -0.073 0.000 1.366 5 I HN 0.560 nan 8.210 nan 0.000 0.466 6 C N 8.252 127.505 119.300 -0.079 0.000 2.303 6 C HA 0.688 5.149 4.460 0.000 0.000 0.326 6 C C -0.449 174.540 174.990 -0.002 0.000 1.285 6 C CA -0.549 58.451 59.018 -0.030 0.000 1.675 6 C CB -0.575 27.140 27.740 -0.043 0.000 2.289 6 C HN 0.713 nan 8.230 nan 0.000 0.512 7 L N 6.871 128.130 121.223 0.059 0.000 2.381 7 L HA 0.656 4.996 4.340 0.000 0.000 0.274 7 L C 0.407 177.363 176.870 0.143 0.000 0.988 7 L CA -0.031 54.885 54.840 0.127 0.000 0.824 7 L CB 2.259 44.456 42.059 0.230 0.000 1.263 7 L HN 0.865 nan 8.230 nan 0.000 0.410 8 T N -0.350 114.285 114.554 0.135 0.000 2.887 8 T HA 0.877 5.227 4.350 0.000 0.000 0.292 8 T C -0.606 174.156 174.700 0.102 0.000 1.087 8 T CA -0.831 61.330 62.100 0.102 0.000 1.009 8 T CB 2.313 71.234 68.868 0.088 0.000 1.203 8 T HN 0.610 nan 8.240 nan 0.000 0.518 9 A N 0.284 123.122 122.820 0.029 0.000 2.342 9 A HA 0.856 5.176 4.320 0.000 0.000 0.323 9 A C 0.538 178.012 177.584 -0.184 0.000 1.125 9 A CA -0.511 51.510 52.037 -0.026 0.000 0.785 9 A CB 0.793 19.788 19.000 -0.009 0.000 1.221 9 A HN 1.339 nan 8.150 nan 0.000 0.463 10 G N 1.254 109.800 108.800 -0.423 0.000 2.527 10 G HA2 0.513 4.473 3.960 0.000 0.000 0.248 10 G HA3 0.513 4.473 3.960 0.000 0.000 0.248 10 G C -0.024 174.682 174.900 -0.323 0.000 1.231 10 G CA 0.326 45.011 45.100 -0.691 0.000 0.838 10 G HN 1.092 nan 8.290 nan 0.000 0.570 11 H N -1.267 117.713 119.070 -0.149 0.000 4.576 11 H HA -0.179 4.377 4.556 0.000 0.000 0.248 11 H C 0.400 175.689 175.328 -0.065 0.000 0.567 11 H CA 0.734 56.729 56.048 -0.088 0.000 0.781 11 H CB -1.399 28.301 29.762 -0.103 0.000 0.961 11 H HN 1.211 nan 8.280 nan 0.000 0.393 12 S N -0.866 114.895 115.700 0.102 0.000 2.720 12 S HA 0.377 4.847 4.470 0.000 0.000 0.287 12 S C 0.752 175.368 174.600 0.027 0.000 1.168 12 S CA -0.242 57.983 58.200 0.041 0.000 0.832 12 S CB 2.610 65.828 63.200 0.030 0.000 1.166 12 S HN 0.665 nan 8.310 nan 0.000 0.493 13 N N 0.264 118.973 118.700 0.015 0.000 2.309 13 N HA -0.054 4.687 4.740 0.000 0.000 0.182 13 N C 1.548 177.061 175.510 0.005 0.000 1.018 13 N CA 2.068 55.123 53.050 0.008 0.000 0.876 13 N CB -0.274 38.218 38.487 0.008 0.000 0.972 13 N HN 0.689 nan 8.380 nan 0.000 0.434 14 T N -1.860 112.699 114.554 0.008 0.000 2.976 14 T HA -0.015 4.335 4.350 0.000 0.000 0.257 14 T C -0.259 174.444 174.700 0.004 0.000 1.051 14 T CA 0.537 62.640 62.100 0.006 0.000 1.141 14 T CB -0.162 68.710 68.868 0.008 0.000 0.881 14 T HN 0.086 nan 8.240 nan 0.000 0.461 15 D N 1.450 121.859 120.400 0.015 0.000 2.434 15 D HA 0.319 4.959 4.640 0.000 0.000 0.275 15 D C -2.139 174.172 176.300 0.019 0.000 1.172 15 D CA -2.203 51.809 54.000 0.019 0.000 0.916 15 D CB 1.700 42.526 40.800 0.044 0.000 1.041 15 D HN 0.186 nan 8.370 nan 0.000 0.501 16 P HA 0.196 nan 4.420 nan 0.000 0.255 16 P C 0.833 177.961 177.300 -0.286 0.000 1.301 16 P CA 0.263 63.311 63.100 -0.087 0.000 0.817 16 P CB 0.284 31.942 31.700 -0.069 0.000 1.259 17 G N 0.868 109.381 108.800 -0.477 0.000 2.562 17 G HA2 -0.130 3.831 3.960 0.000 0.000 0.250 17 G HA3 -0.130 3.831 3.960 0.000 0.000 0.250 17 G C -0.029 174.627 174.900 -0.406 0.000 1.269 17 G CA -0.287 44.291 45.100 -0.870 0.000 0.919 17 G HN 0.501 nan 8.290 nan 0.000 0.574 18 A N -0.731 121.878 122.820 -0.352 0.000 2.407 18 A HA 0.707 5.027 4.320 0.000 0.000 0.248 18 A C 0.753 178.246 177.584 -0.151 0.000 1.082 18 A CA 0.830 52.747 52.037 -0.200 0.000 0.785 18 A CB 0.501 19.398 19.000 -0.171 0.000 1.020 18 A HN 2.397 nan 8.150 nan 0.000 0.489 19 V N 0.186 120.042 119.914 -0.096 0.000 2.735 19 V HA 0.790 4.910 4.120 0.000 0.000 0.310 19 V C -0.771 175.305 176.094 -0.031 0.000 1.061 19 V CA -0.972 61.292 62.300 -0.059 0.000 0.913 19 V CB 2.099 33.892 31.823 -0.050 0.000 1.005 19 V HN 0.858 nan 8.190 nan 0.000 0.428 20 N N 2.457 121.153 118.700 -0.008 0.000 2.577 20 N HA 0.597 5.338 4.740 0.000 0.000 0.275 20 N C 0.348 175.868 175.510 0.017 0.000 1.091 20 N CA 0.950 54.006 53.050 0.010 0.000 0.843 20 N CB 1.557 40.062 38.487 0.031 0.000 1.295 20 N HN 1.690 nan 8.380 nan 0.000 0.530 21 G N 2.669 111.476 108.800 0.011 0.000 2.583 21 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 21 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 21 G C 0.680 175.587 174.900 0.011 0.000 1.203 21 G CA 0.688 45.796 45.100 0.013 0.000 0.987 21 G HN 1.154 nan 8.290 nan 0.000 0.554 22 S N 0.486 116.197 115.700 0.018 0.000 2.605 22 S HA 0.304 4.774 4.470 0.000 0.000 0.217 22 S C 0.156 174.770 174.600 0.024 0.000 0.958 22 S CA 0.859 59.069 58.200 0.017 0.000 0.919 22 S CB 0.262 63.473 63.200 0.019 0.000 0.780 22 S HN 0.545 nan 8.310 nan 0.000 0.507 23 D N 2.814 123.233 120.400 0.032 0.000 2.317 23 D HA 0.305 4.946 4.640 0.000 0.000 0.252 23 D C -0.044 176.264 176.300 0.014 0.000 1.174 23 D CA 0.104 54.129 54.000 0.043 0.000 0.866 23 D CB 0.858 41.702 40.800 0.073 0.000 1.127 23 D HN 0.352 nan 8.370 nan 0.000 0.467 24 R N 1.727 122.229 120.500 0.003 0.000 2.562 24 R HA 0.148 4.488 4.340 0.000 0.000 0.298 24 R C 1.098 177.364 176.300 -0.057 0.000 0.961 24 R CA -0.676 55.402 56.100 -0.037 0.000 0.881 24 R CB 2.145 32.423 30.300 -0.036 0.000 1.159 24 R HN 0.460 nan 8.270 nan 0.000 0.450 25 E N 2.753 122.881 120.200 -0.120 0.000 2.114 25 E HA -0.292 4.058 4.350 0.000 0.000 0.199 25 E C 1.550 178.089 176.600 -0.101 0.000 1.008 25 E CA 2.101 58.407 56.400 -0.156 0.000 0.810 25 E CB 0.078 29.622 29.700 -0.260 0.000 0.739 25 E HN 0.754 nan 8.360 nan 0.000 0.456 26 A N 0.954 123.724 122.820 -0.083 0.000 1.940 26 A HA -0.226 4.094 4.320 0.000 0.000 0.219 26 A C 1.766 179.338 177.584 -0.020 0.000 1.176 26 A CA 1.970 53.994 52.037 -0.022 0.000 0.631 26 A CB -0.414 18.584 19.000 -0.004 0.000 0.814 26 A HN 0.322 nan 8.150 nan 0.000 0.446 27 D N -0.096 120.295 120.400 -0.015 0.000 2.137 27 D HA -0.021 4.619 4.640 0.000 0.000 0.202 27 D C 1.987 178.296 176.300 0.016 0.000 0.970 27 D CA 0.859 54.862 54.000 0.005 0.000 0.837 27 D CB -0.373 40.439 40.800 0.019 0.000 0.981 27 D HN 0.446 nan 8.370 nan 0.000 0.475 28 L N 0.841 122.077 121.223 0.021 0.000 2.083 28 L HA -0.113 4.227 4.340 0.000 0.000 0.209 28 L C 2.514 179.375 176.870 -0.015 0.000 1.083 28 L CA 1.127 56.002 54.840 0.057 0.000 0.752 28 L CB -0.430 41.646 42.059 0.028 0.000 0.899 28 L HN -0.031 nan 8.230 nan 0.000 0.433 29 A N -0.395 122.389 122.820 -0.059 0.000 1.898 29 A HA -0.259 4.061 4.320 0.000 0.000 0.216 29 A C 2.297 179.844 177.584 -0.062 0.000 1.181 29 A CA 1.647 53.646 52.037 -0.063 0.000 0.620 29 A CB -0.572 18.374 19.000 -0.089 0.000 0.819 29 A HN 0.491 nan 8.150 nan 0.000 0.442 30 Q N 0.083 119.856 119.800 -0.044 0.000 2.077 30 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 30 Q C 0.125 176.076 176.000 -0.082 0.000 0.989 30 Q CA 1.522 57.300 55.803 -0.041 0.000 0.853 30 Q CB -0.269 28.458 28.738 -0.019 0.000 0.907 30 Q HN 0.568 nan 8.270 nan 0.000 0.418 34 N N 1.649 120.276 118.700 -0.122 0.000 2.120 34 N HA -0.023 4.717 4.740 0.000 0.000 0.188 34 N C 1.934 177.390 175.510 -0.089 0.000 1.024 34 N CA 1.947 54.954 53.050 -0.072 0.000 0.852 34 N CB -0.190 38.261 38.487 -0.059 0.000 1.003 34 N HN 0.356 nan 8.380 nan 0.000 0.424 35 I N 0.011 120.455 120.570 -0.210 0.000 2.233 35 I HA -0.169 4.001 4.170 0.000 0.000 0.243 35 I C 1.999 178.065 176.117 -0.084 0.000 1.093 35 I CA 0.637 61.797 61.300 -0.233 0.000 1.380 35 I CB -0.247 37.417 38.000 -0.559 0.000 1.067 35 I HN -0.096 nan 8.210 nan 0.000 0.413 36 V N 1.199 121.047 119.914 -0.110 0.000 2.343 36 V HA -0.295 3.825 4.120 0.000 0.000 0.247 36 V C 2.739 178.873 176.094 0.067 0.000 1.051 36 V CA 1.997 64.301 62.300 0.008 0.000 1.036 36 V CB -1.059 30.786 31.823 0.036 0.000 0.654 36 V HN 0.488 nan 8.190 nan 0.000 0.451 37 A N 0.880 123.732 122.820 0.052 0.000 1.877 37 A HA -0.229 4.091 4.320 0.000 0.000 0.216 37 A C 2.580 180.214 177.584 0.084 0.000 1.186 37 A CA 2.442 54.524 52.037 0.075 0.000 0.620 37 A CB -0.883 18.155 19.000 0.064 0.000 0.822 37 A HN 0.692 nan 8.150 nan 0.000 0.443 38 S N 0.035 115.782 115.700 0.077 0.000 2.382 38 S HA -0.125 4.345 4.470 0.000 0.000 0.228 38 S C 1.871 176.546 174.600 0.125 0.000 1.027 38 S CA 1.512 59.772 58.200 0.100 0.000 0.991 38 S CB -0.733 62.538 63.200 0.117 0.000 0.823 38 S HN 0.482 nan 8.310 nan 0.000 0.469 39 I N 1.181 121.838 120.570 0.145 0.000 2.286 39 I HA -0.077 4.094 4.170 0.000 0.000 0.245 39 I C 2.446 178.720 176.117 0.262 0.000 1.104 39 I CA 0.936 62.349 61.300 0.188 0.000 1.397 39 I CB -0.380 37.741 38.000 0.203 0.000 1.072 39 I HN 0.263 nan 8.210 nan 0.000 0.417 40 L N 0.302 121.659 121.223 0.224 0.000 2.046 40 L HA -0.206 4.134 4.340 0.000 0.000 0.208 40 L C 2.780 179.785 176.870 0.225 0.000 1.077 40 L CA 1.507 56.489 54.840 0.236 0.000 0.747 40 L CB -0.503 41.624 42.059 0.113 0.000 0.896 40 L HN 0.174 nan 8.230 nan 0.000 0.432 41 R N -0.398 120.193 120.500 0.152 0.000 2.057 41 R HA -0.093 4.247 4.340 0.000 0.000 0.229 41 R C 2.187 178.551 176.300 0.106 0.000 1.136 41 R CA 1.471 57.640 56.100 0.115 0.000 0.952 41 R CB -0.364 29.987 30.300 0.086 0.000 0.848 41 R HN 0.368 nan 8.270 nan 0.000 0.430 42 N N 0.748 119.506 118.700 0.096 0.000 2.080 42 N HA -0.130 4.610 4.740 0.000 0.000 0.189 42 N C 1.188 176.704 175.510 0.011 0.000 1.036 42 N CA 1.485 54.568 53.050 0.054 0.000 0.846 42 N CB -0.372 38.146 38.487 0.052 0.000 1.015 42 N HN 0.161 nan 8.380 nan 0.000 0.423 43 D N -1.085 119.308 120.400 -0.012 0.000 2.249 43 D HA -0.004 4.636 4.640 0.000 0.000 0.205 43 D C 0.922 176.984 176.300 -0.397 0.000 0.962 43 D CA 0.807 54.659 54.000 -0.248 0.000 0.860 43 D CB -0.011 40.544 40.800 -0.409 0.000 0.955 43 D HN 0.398 nan 8.370 nan 0.000 0.505 44 Y N -1.190 119.136 120.300 0.044 0.000 2.471 44 Y HA 0.316 4.866 4.550 0.000 0.000 0.249 44 Y C 1.667 177.590 175.900 0.038 0.000 1.116 44 Y CA 0.011 58.136 58.100 0.043 0.000 1.240 44 Y CB 0.818 39.308 38.460 0.051 0.000 1.251 44 Y HN -0.058 nan 8.280 nan 0.000 0.527 45 G N 1.560 110.455 108.800 0.158 0.000 2.225 45 G HA2 -0.308 3.653 3.960 0.000 0.000 0.267 45 G HA3 -0.308 3.653 3.960 0.000 0.000 0.267 45 G C -0.005 174.959 174.900 0.107 0.000 1.024 45 G CA 0.251 45.415 45.100 0.107 0.000 0.784 45 G HN 0.271 nan 8.290 nan 0.000 0.507 46 L N 0.095 121.396 121.223 0.130 0.000 2.439 46 L HA 0.424 4.765 4.340 0.000 0.000 0.261 46 L C 1.014 177.923 176.870 0.066 0.000 1.153 46 L CA -0.489 54.407 54.840 0.092 0.000 0.808 46 L CB 0.942 43.051 42.059 0.083 0.000 1.126 46 L HN 0.090 nan 8.230 nan 0.000 0.460 47 T N 2.087 116.669 114.554 0.047 0.000 2.737 47 T HA 0.355 4.705 4.350 0.000 0.000 0.296 47 T C -0.186 174.530 174.700 0.027 0.000 0.922 47 T CA -0.300 61.821 62.100 0.034 0.000 1.079 47 T CB 0.562 69.444 68.868 0.024 0.000 0.892 47 T HN 0.210 nan 8.240 nan 0.000 0.514 48 V N 5.101 125.034 119.914 0.032 0.000 2.540 48 V HA 0.446 4.566 4.120 0.000 0.000 0.302 48 V C -0.048 176.062 176.094 0.028 0.000 1.035 48 V CA -1.044 61.274 62.300 0.029 0.000 0.873 48 V CB 1.881 33.731 31.823 0.046 0.000 0.992 48 V HN 0.721 nan 8.190 nan 0.000 0.428 49 K N 2.934 123.346 120.400 0.020 0.000 2.206 49 K HA 0.752 5.073 4.320 0.000 0.000 0.264 49 K C -0.136 176.484 176.600 0.033 0.000 0.967 49 K CA -0.503 55.797 56.287 0.021 0.000 0.844 49 K CB 2.218 34.723 32.500 0.009 0.000 1.099 49 K HN 0.913 nan 8.250 nan 0.000 0.441 50 T N -2.445 112.133 114.554 0.039 0.000 2.831 50 T HA 0.201 4.551 4.350 0.000 0.000 0.287 50 T C 0.102 174.829 174.700 0.045 0.000 1.070 50 T CA -0.846 61.285 62.100 0.052 0.000 1.010 50 T CB 1.185 70.087 68.868 0.057 0.000 1.264 50 T HN 0.576 nan 8.240 nan 0.000 0.532 51 D N -0.542 119.888 120.400 0.051 0.000 2.413 51 D HA 0.404 5.044 4.640 0.000 0.000 0.237 51 D C 1.149 177.469 176.300 0.033 0.000 1.171 51 D CA 0.315 54.339 54.000 0.041 0.000 0.839 51 D CB -0.772 40.054 40.800 0.042 0.000 0.950 51 D HN 1.287 nan 8.370 nan 0.000 0.499 52 G N 0.378 109.198 108.800 0.033 0.000 2.582 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.222 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.222 52 G C 0.564 175.481 174.900 0.028 0.000 1.311 52 G CA 0.141 45.258 45.100 0.029 0.000 0.915 52 G HN 0.481 nan 8.290 nan 0.000 0.528 53 T N -1.685 112.884 114.554 0.024 0.000 3.054 53 T HA 0.572 4.922 4.350 0.000 0.000 0.255 53 T C 1.500 176.211 174.700 0.017 0.000 1.035 53 T CA 1.276 63.389 62.100 0.022 0.000 0.941 53 T CB 0.420 69.305 68.868 0.027 0.000 1.026 53 T HN 1.839 nan 8.240 nan 0.000 0.533 54 G N 1.768 110.578 108.800 0.017 0.000 2.582 54 G HA2 0.493 4.453 3.960 0.000 0.000 0.232 54 G HA3 0.493 4.453 3.960 0.000 0.000 0.232 54 G C -0.258 174.648 174.900 0.010 0.000 1.458 54 G CA -0.807 44.301 45.100 0.014 0.000 1.062 54 G HN 0.212 nan 8.290 nan 0.000 0.566 55 K N -0.368 120.038 120.400 0.009 0.000 2.132 55 K HA 0.385 4.705 4.320 0.000 0.000 0.240 55 K C 0.834 177.435 176.600 0.003 0.000 1.036 55 K CA 0.059 56.349 56.287 0.005 0.000 0.888 55 K CB 0.529 33.034 32.500 0.009 0.000 1.071 55 K HN 0.502 nan 8.250 nan 0.000 0.502 56 G N -0.435 108.361 108.800 -0.007 0.000 3.075 56 G HA2 0.229 4.189 3.960 0.000 0.000 0.156 56 G HA3 0.229 4.189 3.960 0.000 0.000 0.156 56 G C -0.016 174.871 174.900 -0.022 0.000 1.403 56 G CA 0.044 45.132 45.100 -0.019 0.000 1.033 56 G HN 0.707 nan 8.290 nan 0.000 0.589 60 L N 1.970 123.219 121.223 0.043 0.000 2.021 60 L HA -0.148 4.192 4.340 0.000 0.000 0.215 60 L C 2.231 179.114 176.870 0.022 0.000 1.074 60 L CA 2.195 57.065 54.840 0.051 0.000 0.760 60 L CB -0.329 41.756 42.059 0.043 0.000 0.889 60 L HN 0.572 nan 8.230 nan 0.000 0.433 61 R N -0.649 119.858 120.500 0.011 0.000 2.096 61 R HA -0.200 4.140 4.340 0.000 0.000 0.240 61 R C 1.965 178.262 176.300 -0.005 0.000 1.139 61 R CA 2.102 58.201 56.100 -0.001 0.000 0.952 61 R CB -0.396 29.904 30.300 -0.000 0.000 0.854 61 R HN 0.551 nan 8.270 nan 0.000 0.436 62 D N -0.308 120.095 120.400 0.005 0.000 2.149 62 D HA -0.085 4.555 4.640 0.000 0.000 0.201 62 D C 1.729 178.030 176.300 0.002 0.000 0.972 62 D CA 1.233 55.236 54.000 0.004 0.000 0.835 62 D CB -0.099 40.709 40.800 0.013 0.000 0.966 62 D HN 0.364 nan 8.370 nan 0.000 0.476 63 A N 0.979 123.810 122.820 0.020 0.000 1.877 63 A HA -0.137 4.183 4.320 0.000 0.000 0.216 63 A C 2.549 180.080 177.584 -0.089 0.000 1.186 63 A CA 1.147 53.198 52.037 0.024 0.000 0.620 63 A CB -0.795 18.291 19.000 0.144 0.000 0.822 63 A HN 0.124 nan 8.150 nan 0.000 0.443 64 V N 0.215 120.073 119.914 -0.094 0.000 2.407 64 V HA -0.268 3.852 4.120 0.000 0.000 0.248 64 V C 2.522 178.552 176.094 -0.106 0.000 1.055 64 V CA 2.369 64.588 62.300 -0.137 0.000 1.049 64 V CB -0.663 31.105 31.823 -0.092 0.000 0.662 64 V HN 0.703 nan 8.190 nan 0.000 0.455 65 K N -0.107 120.253 120.400 -0.066 0.000 2.063 65 K HA -0.174 4.147 4.320 0.000 0.000 0.208 65 K C 2.112 178.676 176.600 -0.059 0.000 1.048 65 K CA 1.589 57.845 56.287 -0.052 0.000 0.928 65 K CB -0.193 32.289 32.500 -0.031 0.000 0.713 65 K HN 0.387 nan 8.250 nan 0.000 0.442 66 L N 0.636 121.822 121.223 -0.062 0.000 2.056 66 L HA -0.153 4.187 4.340 0.000 0.000 0.207 66 L C 2.346 179.157 176.870 -0.099 0.000 1.078 66 L CA 0.977 55.781 54.840 -0.060 0.000 0.749 66 L CB -0.310 41.728 42.059 -0.034 0.000 0.901 66 L HN 0.254 nan 8.230 nan 0.000 0.433 67 I N -0.746 119.727 120.570 -0.162 0.000 2.163 67 I HA -0.297 3.874 4.170 0.000 0.000 0.243 67 I C 2.747 178.779 176.117 -0.143 0.000 1.085 67 I CA 1.079 62.252 61.300 -0.212 0.000 1.347 67 I CB -0.380 37.419 38.000 -0.334 0.000 1.044 67 I HN 0.236 nan 8.210 nan 0.000 0.408 68 R N 0.799 121.230 120.500 -0.115 0.000 2.096 68 R HA -0.082 4.258 4.340 0.000 0.000 0.235 68 R C 2.113 178.376 176.300 -0.062 0.000 1.127 68 R CA 1.433 57.484 56.100 -0.081 0.000 0.968 68 R CB -1.071 29.190 30.300 -0.065 0.000 0.861 68 R HN 0.440 nan 8.270 nan 0.000 0.440 69 G N 0.434 109.199 108.800 -0.059 0.000 2.920 69 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 69 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 69 G C 0.230 175.102 174.900 -0.045 0.000 1.159 69 G CA 0.274 45.348 45.100 -0.044 0.000 0.784 69 G HN 0.366 nan 8.290 nan 0.000 0.535 70 S N -1.263 114.398 115.700 -0.064 0.000 2.638 70 S HA 0.457 4.927 4.470 0.000 0.000 0.302 70 S C 0.090 174.645 174.600 -0.075 0.000 1.096 70 S CA -0.743 57.414 58.200 -0.071 0.000 0.953 70 S CB 2.335 65.477 63.200 -0.097 0.000 1.107 70 S HN -0.034 nan 8.310 nan 0.000 0.503 71 D N -0.091 120.265 120.400 -0.074 0.000 2.216 71 D HA 0.122 4.762 4.640 0.000 0.000 0.208 71 D C 0.335 176.542 176.300 -0.155 0.000 0.960 71 D CA 0.960 54.928 54.000 -0.053 0.000 0.861 71 D CB 0.407 41.212 40.800 0.009 0.000 0.985 71 D HN 0.307 nan 8.370 nan 0.000 0.493 72 V N -0.101 119.622 119.914 -0.317 0.000 2.841 72 V HA 0.667 4.787 4.120 0.000 0.000 0.310 72 V C -1.747 174.115 176.094 -0.388 0.000 1.090 72 V CA -0.725 61.222 62.300 -0.587 0.000 0.930 72 V CB 1.988 32.997 31.823 -1.356 0.000 1.014 72 V HN 0.092 nan 8.190 nan 0.000 0.425 73 A N 7.128 129.755 122.820 -0.322 0.000 2.353 73 A HA 0.902 5.222 4.320 0.000 0.000 0.299 73 A C -1.213 176.306 177.584 -0.110 0.000 1.089 73 A CA -0.452 51.477 52.037 -0.180 0.000 0.736 73 A CB 1.094 19.989 19.000 -0.176 0.000 1.195 73 A HN 0.793 nan 8.150 nan 0.000 0.447 74 I N 1.506 122.017 120.570 -0.099 0.000 2.466 74 I HA 0.368 4.538 4.170 0.000 0.000 0.289 74 I C -0.212 175.743 176.117 -0.271 0.000 1.026 74 I CA -0.226 60.940 61.300 -0.223 0.000 1.078 74 I CB 2.226 39.943 38.000 -0.471 0.000 1.249 74 I HN 0.788 nan 8.210 nan 0.000 0.429 75 E N 5.981 125.975 120.200 -0.344 0.000 2.133 75 E HA 0.452 4.803 4.350 0.000 0.000 0.274 75 E C -1.423 175.004 176.600 -0.288 0.000 0.930 75 E CA -0.669 55.475 56.400 -0.427 0.000 0.770 75 E CB 1.015 30.177 29.700 -0.897 0.000 1.104 75 E HN 0.315 nan 8.360 nan 0.000 0.403 76 F N 3.788 123.706 119.950 -0.053 0.000 2.410 76 F HA 0.312 4.839 4.527 0.000 0.000 0.348 76 F C 0.831 176.504 175.800 -0.212 0.000 1.106 76 F CA 0.004 57.975 58.000 -0.048 0.000 1.163 76 F CB 0.736 39.708 39.000 -0.046 0.000 1.129 76 F HN 0.416 nan 8.300 nan 0.000 0.516 77 H N -0.270 118.778 119.070 -0.037 0.000 2.949 77 H HA 0.467 5.023 4.556 0.000 0.000 0.356 77 H C -0.683 174.471 175.328 -0.289 0.000 1.212 77 H CA -0.815 55.176 56.048 -0.095 0.000 1.136 77 H CB 2.429 32.160 29.762 -0.052 0.000 1.869 77 H HN 0.534 nan 8.280 nan 0.000 0.556 78 T N -0.491 113.923 114.554 -0.233 0.000 2.856 78 T HA 0.254 4.604 4.350 0.000 0.000 0.283 78 T C 0.266 174.696 174.700 -0.451 0.000 1.008 78 T CA -1.006 60.751 62.100 -0.573 0.000 0.997 78 T CB 1.927 70.350 68.868 -0.741 0.000 0.992 78 T HN 0.375 nan 8.240 nan 0.000 0.454 79 N N 0.667 118.957 118.700 -0.683 0.000 2.381 79 N HA 0.634 5.374 4.740 0.000 0.000 0.254 79 N C -0.726 174.408 175.510 -0.628 0.000 1.264 79 N CA -0.132 52.422 53.050 -0.826 0.000 0.942 79 N CB 1.235 38.747 38.487 -1.625 0.000 1.190 79 N HN 1.113 nan 8.380 nan 0.000 0.495 80 A N -0.354 122.212 122.820 -0.424 0.000 2.566 80 A HA 0.752 5.072 4.320 0.000 0.000 0.297 80 A C -1.620 176.049 177.584 0.141 0.000 1.059 80 A CA -0.418 51.590 52.037 -0.048 0.000 0.691 80 A CB 0.931 19.876 19.000 -0.092 0.000 1.282 80 A HN 0.745 nan 8.150 nan 0.000 0.401 81 A N 0.201 123.160 122.820 0.231 0.000 2.539 81 A HA 0.829 5.149 4.320 0.000 0.000 0.296 81 A C 0.763 178.383 177.584 0.060 0.000 1.073 81 A CA 0.162 52.287 52.037 0.147 0.000 0.700 81 A CB 0.923 20.020 19.000 0.162 0.000 1.296 81 A HN 2.364 nan 8.150 nan 0.000 0.405 82 A N 0.952 123.788 122.820 0.026 0.000 1.972 82 A HA -0.053 4.267 4.320 0.000 0.000 0.219 82 A C 1.108 178.689 177.584 -0.005 0.000 1.169 82 A CA 1.691 53.731 52.037 0.006 0.000 0.635 82 A CB -0.528 18.471 19.000 -0.001 0.000 0.810 82 A HN 0.875 nan 8.150 nan 0.000 0.446 83 N N 0.650 119.341 118.700 -0.015 0.000 2.399 83 N HA 0.074 4.814 4.740 0.000 0.000 0.259 83 N C 0.251 175.723 175.510 -0.062 0.000 1.160 83 N CA 0.219 53.243 53.050 -0.042 0.000 0.946 83 N CB 0.402 38.851 38.487 -0.063 0.000 1.156 83 N HN 0.312 nan 8.380 nan 0.000 0.489 84 K N 1.153 121.526 120.400 -0.045 0.000 2.551 84 K HA -0.022 4.299 4.320 0.000 0.000 0.192 84 K C 1.008 177.565 176.600 -0.072 0.000 1.027 84 K CA 0.845 57.107 56.287 -0.041 0.000 1.059 84 K CB 0.182 32.672 32.500 -0.016 0.000 0.831 84 K HN 0.659 nan 8.250 nan 0.000 0.508 85 T N -2.669 111.823 114.554 -0.102 0.000 3.040 85 T HA 0.247 4.597 4.350 0.000 0.000 0.250 85 T C 0.795 175.359 174.700 -0.227 0.000 1.058 85 T CA -0.382 61.644 62.100 -0.123 0.000 0.988 85 T CB 0.212 69.029 68.868 -0.085 0.000 0.993 85 T HN 0.055 nan 8.240 nan 0.000 0.519 86 A N 1.302 123.919 122.820 -0.338 0.000 2.540 86 A HA 0.516 4.836 4.320 0.000 0.000 0.239 86 A C 0.436 177.441 177.584 -0.965 0.000 1.061 86 A CA 0.181 51.821 52.037 -0.662 0.000 0.758 86 A CB -0.160 18.346 19.000 -0.823 0.000 0.991 86 A HN 0.455 nan 8.150 nan 0.000 0.502 87 T N 0.354 114.393 114.554 -0.858 0.000 2.889 87 T HA 0.712 5.063 4.350 0.000 0.000 0.315 87 T C -0.275 174.310 174.700 -0.192 0.000 1.291 87 T CA 0.830 62.633 62.100 -0.496 0.000 1.028 87 T CB 1.255 69.984 68.868 -0.232 0.000 1.235 87 T HN 2.659 nan 8.240 nan 0.000 0.491 88 G N 1.752 110.574 108.800 0.037 0.000 2.354 88 G HA2 0.209 4.169 3.960 0.000 0.000 0.582 88 G HA3 0.209 4.169 3.960 0.000 0.000 0.582 88 G C -1.779 173.240 174.900 0.198 0.000 1.316 88 G CA -0.604 44.580 45.100 0.140 0.000 0.995 88 G HN 0.865 nan 8.290 nan 0.000 0.573 89 I N 1.434 122.132 120.570 0.214 0.000 2.404 89 I HA 0.618 4.788 4.170 0.000 0.000 0.293 89 I C 0.220 176.454 176.117 0.193 0.000 0.992 89 I CA -0.514 60.915 61.300 0.214 0.000 1.149 89 I CB 1.846 40.053 38.000 0.345 0.000 1.315 89 I HN 0.843 nan 8.210 nan 0.000 0.446 90 E N 5.501 125.788 120.200 0.146 0.000 2.412 90 E HA 0.859 5.210 4.350 0.000 0.000 0.279 90 E C -1.849 174.874 176.600 0.204 0.000 0.984 90 E CA -1.272 55.216 56.400 0.147 0.000 0.788 90 E CB 2.309 32.039 29.700 0.050 0.000 1.277 90 E HN 0.541 nan 8.360 nan 0.000 0.455 91 A N 1.794 124.719 122.820 0.175 0.000 2.408 91 A HA 0.567 4.887 4.320 0.000 0.000 0.295 91 A C -1.711 175.877 177.584 0.007 0.000 1.040 91 A CA -0.727 51.409 52.037 0.166 0.000 0.707 91 A CB 1.377 20.486 19.000 0.181 0.000 1.235 91 A HN 0.485 nan 8.150 nan 0.000 0.418 92 L N 2.403 123.582 121.223 -0.074 0.000 2.282 92 L HA 0.846 5.186 4.340 0.000 0.000 0.288 92 L C 0.072 176.913 176.870 -0.048 0.000 1.033 92 L CA 0.597 55.346 54.840 -0.152 0.000 0.807 92 L CB 1.322 43.252 42.059 -0.213 0.000 1.209 92 L HN 0.829 nan 8.230 nan 0.000 0.423 93 S N 1.492 117.210 115.700 0.031 0.000 2.703 93 S HA 0.600 5.071 4.470 0.000 0.000 0.273 93 S C -0.827 173.912 174.600 0.231 0.000 1.178 93 S CA -0.060 58.226 58.200 0.143 0.000 0.838 93 S CB 0.919 64.235 63.200 0.193 0.000 1.178 93 S HN 0.880 nan 8.310 nan 0.000 0.494 94 T N 1.137 115.797 114.554 0.177 0.000 2.898 94 T HA 0.357 4.707 4.350 0.000 0.000 0.301 94 T C -2.101 172.729 174.700 0.218 0.000 1.049 94 T CA -0.849 61.354 62.100 0.171 0.000 1.095 94 T CB 0.271 69.183 68.868 0.074 0.000 0.976 94 T HN 0.333 nan 8.240 nan 0.000 0.539 95 P HA -0.118 nan 4.420 nan 0.000 0.217 95 P C 1.527 178.754 177.300 -0.123 0.000 1.148 95 P CA 1.045 64.127 63.100 -0.030 0.000 0.828 95 P CB 0.041 31.753 31.700 0.021 0.000 0.783 96 K N 0.111 120.491 120.400 -0.033 0.000 2.089 96 K HA -0.202 4.118 4.320 0.000 0.000 0.210 96 K C 1.081 177.670 176.600 -0.018 0.000 1.048 96 K CA 1.925 58.197 56.287 -0.025 0.000 0.926 96 K CB -0.509 31.995 32.500 0.007 0.000 0.714 96 K HN 0.169 nan 8.250 nan 0.000 0.448 97 N N 0.181 118.883 118.700 0.004 0.000 2.314 97 N HA -0.008 4.732 4.740 0.000 0.000 0.200 97 N C 0.949 176.438 175.510 -0.035 0.000 1.135 97 N CA -0.189 52.908 53.050 0.078 0.000 0.835 97 N CB 0.394 38.947 38.487 0.111 0.000 0.989 97 N HN 0.212 nan 8.380 nan 0.000 0.478 98 K N 1.499 121.686 120.400 -0.356 0.000 2.032 98 K HA -0.211 4.109 4.320 0.000 0.000 0.209 98 K C 2.120 178.560 176.600 -0.267 0.000 1.048 98 K CA 1.293 57.161 56.287 -0.698 0.000 0.927 98 K CB 0.084 31.970 32.500 -1.025 0.000 0.712 98 K HN -0.004 nan 8.250 nan 0.000 0.441 99 R N 0.241 120.618 120.500 -0.206 0.000 2.083 99 R HA -0.147 4.193 4.340 0.000 0.000 0.237 99 R C 1.888 178.106 176.300 -0.136 0.000 1.137 99 R CA 2.142 58.129 56.100 -0.188 0.000 0.951 99 R CB -1.072 29.075 30.300 -0.256 0.000 0.851 99 R HN 0.421 nan 8.270 nan 0.000 0.434 100 W N -0.356 120.878 121.300 -0.110 0.000 2.358 100 W HA -0.197 4.464 4.660 0.001 0.000 0.303 100 W C 2.489 178.936 176.519 -0.120 0.000 1.208 100 W CA 1.101 58.383 57.345 -0.104 0.000 1.274 100 W CB -0.508 28.892 29.460 -0.101 0.000 1.138 100 W HN 0.151 nan 8.180 nan 0.000 0.515 101 C N -0.599 118.805 119.300 0.174 0.000 2.413 101 C HA -0.236 4.224 4.460 0.000 0.000 0.277 101 C C 2.468 177.503 174.990 0.074 0.000 1.265 101 C CA 1.196 60.275 59.018 0.102 0.000 1.752 101 C CB -1.276 26.634 27.740 0.282 0.000 1.998 101 C HN 0.431 nan 8.230 nan 0.000 0.489 102 Q N -0.233 119.608 119.800 0.068 0.000 2.123 102 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 102 Q C 2.363 178.384 176.000 0.035 0.000 0.966 102 Q CA 1.189 57.027 55.803 0.058 0.000 0.845 102 Q CB -0.171 28.578 28.738 0.018 0.000 0.907 102 Q HN 0.570 nan 8.270 nan 0.000 0.439 103 V N 1.270 121.185 119.914 0.001 0.000 2.295 103 V HA -0.279 3.841 4.120 0.000 0.000 0.246 103 V C 2.183 178.307 176.094 0.050 0.000 1.049 103 V CA 1.649 63.950 62.300 0.001 0.000 1.024 103 V CB -0.523 31.265 31.823 -0.059 0.000 0.648 103 V HN 0.332 nan 8.190 nan 0.000 0.447 104 L N 0.238 121.470 121.223 0.015 0.000 2.017 104 L HA -0.078 4.262 4.340 0.000 0.000 0.208 104 L C 2.683 179.596 176.870 0.071 0.000 1.073 104 L CA 1.873 56.652 54.840 -0.102 0.000 0.745 104 L CB -1.234 40.436 42.059 -0.648 0.000 0.894 104 L HN 0.459 nan 8.230 nan 0.000 0.432 105 G N -0.050 108.815 108.800 0.107 0.000 2.418 105 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 105 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 105 G C 1.688 176.743 174.900 0.259 0.000 1.158 105 G CA 0.604 45.892 45.100 0.312 0.000 0.771 105 G HN 0.293 nan 8.290 nan 0.000 0.545 106 K N 0.586 121.086 120.400 0.166 0.000 2.097 106 K HA 0.092 4.413 4.320 0.000 0.000 0.206 106 K C 2.935 179.614 176.600 0.131 0.000 1.049 106 K CA 0.871 57.236 56.287 0.132 0.000 0.933 106 K CB -0.209 32.341 32.500 0.083 0.000 0.717 106 K HN 0.260 nan 8.250 nan 0.000 0.442 107 A N 1.013 123.918 122.820 0.142 0.000 1.908 107 A HA -0.154 4.166 4.320 0.000 0.000 0.218 107 A C 2.365 180.043 177.584 0.157 0.000 1.181 107 A CA 1.654 53.774 52.037 0.139 0.000 0.627 107 A CB -0.694 18.400 19.000 0.157 0.000 0.818 107 A HN 0.083 nan 8.150 nan 0.000 0.445 108 V N -0.396 119.664 119.914 0.244 0.000 2.379 108 V HA -0.160 3.960 4.120 0.000 0.000 0.245 108 V C 3.033 179.200 176.094 0.123 0.000 1.044 108 V CA 1.681 64.123 62.300 0.236 0.000 1.036 108 V CB -1.185 30.904 31.823 0.442 0.000 0.664 108 V HN 0.618 nan 8.190 nan 0.000 0.453 109 A N 0.108 123.038 122.820 0.182 0.000 1.908 109 A HA -0.274 4.046 4.320 0.000 0.000 0.218 109 A C 2.264 179.869 177.584 0.035 0.000 1.181 109 A CA 2.168 54.285 52.037 0.134 0.000 0.627 109 A CB -0.471 18.631 19.000 0.170 0.000 0.818 109 A HN 0.543 nan 8.150 nan 0.000 0.445 110 K N -0.646 119.778 120.400 0.040 0.000 2.063 110 K HA -0.177 4.144 4.320 0.000 0.000 0.208 110 K C 2.100 178.679 176.600 -0.035 0.000 1.048 110 K CA 1.762 58.056 56.287 0.012 0.000 0.928 110 K CB -0.090 32.426 32.500 0.028 0.000 0.713 110 K HN 0.339 nan 8.250 nan 0.000 0.442 111 K N 0.289 120.650 120.400 -0.064 0.000 2.296 111 K HA -0.041 4.279 4.320 0.000 0.000 0.200 111 K C 1.517 177.974 176.600 -0.238 0.000 1.048 111 K CA 1.428 57.644 56.287 -0.117 0.000 0.966 111 K CB 0.251 32.691 32.500 -0.099 0.000 0.754 111 K HN 0.287 nan 8.250 nan 0.000 0.466 112 T N -5.682 108.661 114.554 -0.351 0.000 2.954 112 T HA 0.243 4.593 4.350 0.000 0.000 0.252 112 T C 1.365 175.809 174.700 -0.426 0.000 0.983 112 T CA 0.278 61.981 62.100 -0.661 0.000 0.941 112 T CB 0.336 68.221 68.868 -1.638 0.000 1.141 112 T HN 0.162 nan 8.240 nan 0.000 0.500 113 G N 1.048 109.741 108.800 -0.178 0.000 2.155 113 G HA2 -0.207 3.753 3.960 0.000 0.000 0.257 113 G HA3 -0.207 3.753 3.960 0.000 0.000 0.257 113 G C -0.056 174.934 174.900 0.149 0.000 0.983 113 G CA 0.022 45.117 45.100 -0.009 0.000 0.676 113 G HN 0.490 nan 8.290 nan 0.000 0.528 114 W N 0.775 122.124 121.300 0.081 0.000 2.170 114 W HA 0.522 5.182 4.660 0.000 0.000 0.336 114 W C 0.934 177.510 176.519 0.096 0.000 1.283 114 W CA -1.327 56.074 57.345 0.094 0.000 1.224 114 W CB 0.493 30.029 29.460 0.127 0.000 1.132 114 W HN 0.102 nan 8.180 nan 0.000 0.571 115 K N 2.552 123.143 120.400 0.319 0.000 2.350 115 K HA 0.209 4.529 4.320 0.000 0.000 0.279 115 K C -0.346 176.383 176.600 0.215 0.000 1.027 115 K CA -0.358 56.052 56.287 0.205 0.000 0.969 115 K CB 0.349 32.929 32.500 0.134 0.000 0.954 115 K HN 0.403 nan 8.250 nan 0.000 0.474 116 L N 5.931 127.264 121.223 0.184 0.000 2.315 116 L HA 0.213 4.554 4.340 0.000 0.000 0.283 116 L C 0.611 177.567 176.870 0.142 0.000 1.089 116 L CA -0.172 54.776 54.840 0.179 0.000 0.833 116 L CB 0.637 42.792 42.059 0.161 0.000 1.170 116 L HN 0.590 nan 8.230 nan 0.000 0.442 117 R N 1.845 122.431 120.500 0.143 0.000 2.546 117 R HA 0.615 4.955 4.340 0.000 0.000 0.266 117 R C 0.813 177.171 176.300 0.095 0.000 1.086 117 R CA 0.225 56.391 56.100 0.110 0.000 1.160 117 R CB 0.720 31.090 30.300 0.116 0.000 1.138 117 R HN 0.807 nan 8.270 nan 0.000 0.567 118 G N 0.866 109.705 108.800 0.065 0.000 2.564 118 G HA2 -0.364 3.597 3.960 0.000 0.000 0.273 118 G HA3 -0.364 3.597 3.960 0.000 0.000 0.273 118 G C -0.488 174.469 174.900 0.096 0.000 1.242 118 G CA 0.089 45.222 45.100 0.054 0.000 0.951 118 G HN 0.675 nan 8.290 nan 0.000 0.564 119 E N 1.527 121.814 120.200 0.145 0.000 1.936 119 E HA 0.355 4.705 4.350 0.000 0.000 0.267 119 E C -0.220 176.480 176.600 0.168 0.000 1.076 119 E CA 0.237 56.735 56.400 0.164 0.000 0.870 119 E CB -0.424 29.406 29.700 0.218 0.000 1.093 119 E HN 0.398 nan 8.360 nan 0.000 0.411 120 D N 3.562 124.039 120.400 0.129 0.000 2.708 120 D HA -0.225 4.415 4.640 0.000 0.000 0.236 120 D C 0.737 177.132 176.300 0.159 0.000 1.146 120 D CA 1.420 55.494 54.000 0.124 0.000 0.662 120 D CB -1.293 39.562 40.800 0.092 0.000 1.059 120 D HN 0.909 nan 8.370 nan 0.000 0.428 121 G N -0.767 108.139 108.800 0.178 0.000 2.195 121 G HA2 -0.297 3.663 3.960 0.000 0.000 0.224 121 G HA3 -0.297 3.663 3.960 0.000 0.000 0.224 121 G C 0.047 175.079 174.900 0.220 0.000 0.990 121 G CA -0.017 45.206 45.100 0.204 0.000 0.639 121 G HN 0.471 nan 8.290 nan 0.000 0.514 122 F N 2.721 122.711 119.950 0.068 0.000 2.408 122 F HA 0.739 5.266 4.527 0.000 0.000 0.344 122 F C 0.071 175.895 175.800 0.040 0.000 1.112 122 F CA -0.887 57.142 58.000 0.047 0.000 1.096 122 F CB 0.976 39.996 39.000 0.033 0.000 1.129 122 F HN -0.069 nan 8.300 nan 0.000 0.486 123 K N 7.883 127.761 120.400 -0.871 0.000 2.378 123 K HA 0.417 4.738 4.320 0.000 0.000 0.252 123 K C -2.832 173.026 176.600 -1.237 0.000 0.931 123 K CA -1.901 53.868 56.287 -0.864 0.000 0.794 123 K CB 2.374 34.658 32.500 -0.359 0.000 1.181 123 K HN 0.369 nan 8.250 nan 0.000 0.425 124 P HA 0.032 nan 4.420 nan 0.000 0.281 124 P C -0.107 177.079 177.300 -0.190 0.000 1.249 124 P CA -0.217 62.626 63.100 -0.428 0.000 0.810 124 P CB 0.841 32.502 31.700 -0.066 0.000 1.008 125 D N 2.277 122.642 120.400 -0.059 0.000 2.178 125 D HA -0.203 4.437 4.640 0.000 0.000 0.201 125 D C 1.020 177.303 176.300 -0.027 0.000 0.980 125 D CA 1.311 55.287 54.000 -0.039 0.000 0.842 125 D CB -1.016 39.785 40.800 0.002 0.000 0.948 125 D HN 0.360 nan 8.370 nan 0.000 0.472 126 N N 1.759 120.454 118.700 -0.009 0.000 2.443 126 N HA -0.111 4.629 4.740 0.000 0.000 0.184 126 N C 1.222 176.723 175.510 -0.015 0.000 1.037 126 N CA 1.378 54.426 53.050 -0.003 0.000 0.896 126 N CB -0.327 38.168 38.487 0.013 0.000 0.959 126 N HN 0.322 nan 8.380 nan 0.000 0.442 127 A N -0.815 121.984 122.820 -0.034 0.000 2.508 127 A HA 0.542 4.863 4.320 0.000 0.000 0.257 127 A C 0.890 178.447 177.584 -0.044 0.000 1.226 127 A CA -0.114 51.901 52.037 -0.036 0.000 0.947 127 A CB -0.227 18.748 19.000 -0.042 0.000 1.079 127 A HN 0.364 nan 8.150 nan 0.000 0.531 128 G N 0.340 109.112 108.800 -0.048 0.000 2.448 128 G HA2 0.494 4.454 3.960 0.000 0.000 0.285 128 G HA3 0.494 4.454 3.960 0.000 0.000 0.285 128 G C -0.297 174.592 174.900 -0.019 0.000 1.176 128 G CA -0.367 44.705 45.100 -0.047 0.000 0.852 128 G HN 0.501 nan 8.290 nan 0.000 0.530 129 Q N 0.793 120.590 119.800 -0.005 0.000 2.303 129 Q HA 0.459 4.799 4.340 0.000 0.000 0.267 129 Q C -1.651 174.374 176.000 0.042 0.000 1.011 129 Q CA -0.867 54.939 55.803 0.004 0.000 0.740 129 Q CB 2.031 30.761 28.738 -0.012 0.000 1.250 129 Q HN 0.665 nan 8.270 nan 0.000 0.458 130 H N 1.744 120.762 119.070 -0.086 0.000 3.112 130 H HA 0.061 4.617 4.556 0.000 0.000 0.347 130 H C 0.270 175.539 175.328 -0.099 0.000 1.188 130 H CA 0.469 56.445 56.048 -0.119 0.000 1.240 130 H CB 2.561 32.216 29.762 -0.178 0.000 1.920 130 H HN 0.776 nan 8.280 nan 0.000 0.535 131 S N 3.074 118.511 115.700 -0.437 0.000 2.420 131 S HA -0.105 4.365 4.470 0.000 0.000 0.237 131 S C 0.984 175.580 174.600 -0.007 0.000 1.023 131 S CA 0.903 58.990 58.200 -0.188 0.000 0.991 131 S CB 0.088 63.168 63.200 -0.200 0.000 0.792 131 S HN 0.560 nan 8.310 nan 0.000 0.488 132 R N 0.208 120.843 120.500 0.225 0.000 2.652 132 R HA 0.387 4.727 4.340 0.000 0.000 0.372 132 R C 1.097 177.468 176.300 0.118 0.000 1.104 132 R CA -0.236 55.958 56.100 0.155 0.000 1.072 132 R CB -0.355 29.969 30.300 0.040 0.000 1.367 132 R HN 0.366 nan 8.270 nan 0.000 0.577 133 L N 1.496 122.791 121.223 0.120 0.000 2.081 133 L HA -0.179 4.161 4.340 0.000 0.000 0.212 133 L C 2.071 178.967 176.870 0.044 0.000 1.080 133 L CA 2.102 56.968 54.840 0.044 0.000 0.754 133 L CB -0.429 41.654 42.059 0.040 0.000 0.893 133 L HN 0.267 nan 8.230 nan 0.000 0.433 134 A N -1.631 121.224 122.820 0.058 0.000 1.978 134 A HA -0.314 4.006 4.320 0.000 0.000 0.220 134 A C 2.291 179.914 177.584 0.066 0.000 1.170 134 A CA 1.925 53.991 52.037 0.049 0.000 0.636 134 A CB -1.139 17.887 19.000 0.043 0.000 0.810 134 A HN 0.653 nan 8.150 nan 0.000 0.448 135 Y N 0.229 120.506 120.300 -0.039 0.000 2.163 135 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 135 Y C 2.684 178.544 175.900 -0.067 0.000 1.136 135 Y CA 1.430 59.499 58.100 -0.051 0.000 1.147 135 Y CB -0.297 38.129 38.460 -0.056 0.000 0.987 135 Y HN 0.332 nan 8.280 nan 0.000 0.509 136 A N 0.124 123.035 122.820 0.152 0.000 1.877 136 A HA -0.250 4.071 4.320 0.000 0.000 0.216 136 A C 2.046 179.637 177.584 0.011 0.000 1.186 136 A CA 1.900 53.972 52.037 0.057 0.000 0.620 136 A CB -0.807 18.186 19.000 -0.011 0.000 0.822 136 A HN 0.647 nan 8.150 nan 0.000 0.443 137 Q N -0.656 119.147 119.800 0.006 0.000 2.181 137 Q HA -0.114 4.227 4.340 0.000 0.000 0.205 137 Q C 2.104 178.089 176.000 -0.026 0.000 0.980 137 Q CA 1.364 57.164 55.803 -0.004 0.000 0.862 137 Q CB -0.384 28.353 28.738 -0.001 0.000 0.905 137 Q HN 0.679 nan 8.270 nan 0.000 0.429 138 A N -0.161 122.625 122.820 -0.056 0.000 2.235 138 A HA 0.247 4.568 4.320 0.000 0.000 0.208 138 A C 1.461 178.975 177.584 -0.116 0.000 1.172 138 A CA 0.869 52.849 52.037 -0.094 0.000 0.786 138 A CB -0.261 18.656 19.000 -0.138 0.000 0.804 138 A HN 0.484 nan 8.150 nan 0.000 0.479 139 G N -2.344 106.399 108.800 -0.096 0.000 2.144 139 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 139 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 139 G C 0.640 175.460 174.900 -0.134 0.000 0.988 139 G CA 0.164 45.212 45.100 -0.086 0.000 0.659 139 G HN 1.305 nan 8.290 nan 0.000 0.522 140 G N -0.710 107.962 108.800 -0.213 0.000 2.547 140 G HA2 0.642 4.603 3.960 0.000 0.000 0.291 140 G HA3 0.642 4.603 3.960 0.000 0.000 0.291 140 G C -0.136 174.801 174.900 0.061 0.000 1.211 140 G CA -0.825 44.154 45.100 -0.202 0.000 0.950 140 G HN 0.635 nan 8.290 nan 0.000 0.504 141 I N 0.348 121.004 120.570 0.142 0.000 2.389 141 I HA 0.198 4.368 4.170 0.000 0.000 0.288 141 I C -0.443 175.683 176.117 0.016 0.000 0.999 141 I CA -0.727 60.603 61.300 0.050 0.000 1.129 141 I CB 2.198 40.160 38.000 -0.062 0.000 1.288 141 I HN -0.011 nan 8.210 nan 0.000 0.444 142 V N 7.086 126.956 119.914 -0.073 0.000 2.353 142 V HA 0.167 4.287 4.120 0.000 0.000 0.264 142 V C -0.287 175.743 176.094 -0.107 0.000 1.049 142 V CA -0.251 61.899 62.300 -0.251 0.000 0.896 142 V CB 0.491 31.969 31.823 -0.576 0.000 1.025 142 V HN 0.371 nan 8.190 nan 0.000 0.475 143 F N 4.913 124.720 119.950 -0.239 0.000 2.405 143 F HA 0.484 5.011 4.527 0.000 0.000 0.355 143 F C 0.540 176.290 175.800 -0.083 0.000 1.121 143 F CA -1.399 56.511 58.000 -0.150 0.000 1.112 143 F CB 1.166 40.051 39.000 -0.192 0.000 1.126 143 F HN 0.524 nan 8.300 nan 0.000 0.481 144 E N 8.176 128.258 120.200 -0.196 0.000 2.683 144 E HA 0.205 4.555 4.350 0.000 0.000 0.224 144 E C -2.076 174.232 176.600 -0.486 0.000 1.046 144 E CA -1.669 54.505 56.400 -0.377 0.000 0.811 144 E CB 1.017 30.527 29.700 -0.316 0.000 1.296 144 E HN 0.380 nan 8.360 nan 0.000 0.421 145 P HA -0.094 nan 4.420 nan 0.000 0.220 145 P C -0.237 177.015 177.300 -0.080 0.000 1.148 145 P CA 1.059 63.957 63.100 -0.336 0.000 0.803 145 P CB -0.031 31.566 31.700 -0.171 0.000 0.782 146 F N -4.851 114.836 119.950 -0.438 0.000 2.741 146 F HA 0.555 5.083 4.527 0.000 0.000 0.313 146 F C -1.365 174.202 175.800 -0.389 0.000 1.153 146 F CA -1.932 55.740 58.000 -0.546 0.000 0.931 146 F CB 0.366 38.757 39.000 -1.014 0.000 1.335 146 F HN -0.425 nan 8.300 nan 0.000 0.460 147 F N 2.737 122.516 119.950 -0.284 0.000 2.404 147 F HA 0.404 4.931 4.527 0.000 0.000 0.358 147 F C 1.468 177.210 175.800 -0.096 0.000 1.120 147 F CA -0.414 57.446 58.000 -0.234 0.000 1.144 147 F CB 1.504 40.416 39.000 -0.148 0.000 1.133 147 F HN 0.639 nan 8.300 nan 0.000 0.495 148 I N 1.998 122.501 120.570 -0.112 0.000 2.454 148 I HA -0.250 3.921 4.170 0.000 0.000 0.254 148 I C 2.094 178.265 176.117 0.091 0.000 1.156 148 I CA 1.406 62.723 61.300 0.028 0.000 1.433 148 I CB 0.099 38.036 38.000 -0.106 0.000 1.082 148 I HN 0.671 nan 8.210 nan 0.000 0.432 149 S N -0.119 115.636 115.700 0.092 0.000 2.515 149 S HA -0.072 4.398 4.470 0.000 0.000 0.231 149 S C 1.072 175.716 174.600 0.073 0.000 0.987 149 S CA -0.008 58.241 58.200 0.082 0.000 0.936 149 S CB -0.559 62.695 63.200 0.090 0.000 0.766 149 S HN 0.452 nan 8.310 nan 0.000 0.528 150 N N 2.116 120.875 118.700 0.099 0.000 2.439 150 N HA 0.095 4.835 4.740 0.000 0.000 0.243 150 N C -0.421 175.124 175.510 0.059 0.000 1.088 150 N CA -0.000 53.075 53.050 0.042 0.000 0.940 150 N CB 0.788 39.274 38.487 -0.002 0.000 1.180 150 N HN 0.089 nan 8.380 nan 0.000 0.505 151 D N 2.004 122.431 120.400 0.044 0.000 2.123 151 D HA -0.131 4.509 4.640 0.000 0.000 0.196 151 D C 1.290 177.626 176.300 0.060 0.000 0.992 151 D CA 1.575 55.606 54.000 0.053 0.000 0.833 151 D CB 0.033 40.856 40.800 0.038 0.000 0.954 151 D HN 0.502 nan 8.370 nan 0.000 0.455 152 T N 1.071 115.658 114.554 0.054 0.000 2.737 152 T HA -0.116 4.234 4.350 0.000 0.000 0.265 152 T C 1.285 176.054 174.700 0.115 0.000 1.038 152 T CA 1.287 63.432 62.100 0.074 0.000 1.144 152 T CB -0.247 68.662 68.868 0.068 0.000 0.866 152 T HN 0.079 nan 8.240 nan 0.000 0.434 153 D N 1.038 121.495 120.400 0.096 0.000 2.144 153 D HA -0.039 4.601 4.640 0.000 0.000 0.199 153 D C 2.034 178.364 176.300 0.049 0.000 0.984 153 D CA 0.503 54.574 54.000 0.117 0.000 0.834 153 D CB -0.500 40.163 40.800 -0.228 0.000 0.955 153 D HN 0.181 nan 8.370 nan 0.000 0.465 154 L N 1.056 122.292 121.223 0.023 0.000 2.046 154 L HA -0.074 4.266 4.340 0.000 0.000 0.208 154 L C 2.104 179.021 176.870 0.078 0.000 1.077 154 L CA 1.768 56.620 54.840 0.021 0.000 0.747 154 L CB -0.845 41.303 42.059 0.148 0.000 0.896 154 L HN -0.021 nan 8.230 nan 0.000 0.432 155 A N -0.633 122.240 122.820 0.088 0.000 1.908 155 A HA -0.214 4.106 4.320 0.000 0.000 0.218 155 A C 2.267 179.897 177.584 0.077 0.000 1.181 155 A CA 1.973 54.057 52.037 0.078 0.000 0.627 155 A CB -1.033 18.006 19.000 0.066 0.000 0.818 155 A HN 0.492 nan 8.150 nan 0.000 0.445 156 L N -1.639 119.656 121.223 0.120 0.000 2.046 156 L HA -0.090 4.250 4.340 0.000 0.000 0.208 156 L C 2.205 179.114 176.870 0.065 0.000 1.077 156 L CA 2.185 57.088 54.840 0.105 0.000 0.747 156 L CB -0.706 41.470 42.059 0.195 0.000 0.896 156 L HN 0.446 nan 8.230 nan 0.000 0.432 157 F N 0.514 120.447 119.950 -0.028 0.000 2.069 157 F HA -0.253 4.274 4.527 0.000 0.000 0.298 157 F C 2.337 178.088 175.800 -0.082 0.000 1.113 157 F CA 2.023 59.940 58.000 -0.137 0.000 1.214 157 F CB -0.296 38.374 39.000 -0.550 0.000 0.978 157 F HN 0.012 nan 8.300 nan 0.000 0.474 158 K N -0.628 119.753 120.400 -0.032 0.000 2.097 158 K HA -0.158 4.162 4.320 0.000 0.000 0.206 158 K C 1.966 178.497 176.600 -0.114 0.000 1.049 158 K CA 1.949 58.192 56.287 -0.074 0.000 0.933 158 K CB -0.587 31.950 32.500 0.062 0.000 0.717 158 K HN 0.492 nan 8.250 nan 0.000 0.442 159 T N -2.587 111.921 114.554 -0.077 0.000 3.088 159 T HA 0.006 4.356 4.350 0.000 0.000 0.259 159 T C 1.245 175.900 174.700 -0.075 0.000 1.122 159 T CA 0.788 62.857 62.100 -0.052 0.000 1.095 159 T CB 0.168 69.021 68.868 -0.025 0.000 0.930 159 T HN -0.044 nan 8.240 nan 0.000 0.508 160 T N 0.454 114.916 114.554 -0.154 0.000 3.337 160 T HA 0.343 4.693 4.350 0.000 0.000 0.299 160 T C 1.110 175.662 174.700 -0.246 0.000 0.998 160 T CA -0.509 61.504 62.100 -0.145 0.000 0.948 160 T CB 0.646 69.431 68.868 -0.139 0.000 1.170 160 T HN 0.341 nan 8.240 nan 0.000 0.508 161 K N 0.863 121.008 120.400 -0.426 0.000 2.044 161 K HA -0.164 4.156 4.320 0.000 0.000 0.210 161 K C 1.314 177.675 176.600 -0.398 0.000 1.049 161 K CA 1.838 57.681 56.287 -0.740 0.000 0.927 161 K CB -0.079 31.948 32.500 -0.789 0.000 0.713 161 K HN 0.394 nan 8.250 nan 0.000 0.443 162 W N 0.012 121.192 121.300 -0.199 0.000 2.418 162 W HA 0.067 4.727 4.660 0.000 0.000 0.292 162 W C 2.313 178.791 176.519 -0.068 0.000 1.213 162 W CA 1.130 58.413 57.345 -0.103 0.000 1.283 162 W CB -0.739 28.675 29.460 -0.078 0.000 1.119 162 W HN 0.294 nan 8.180 nan 0.000 0.542 163 G N 0.371 109.238 108.800 0.112 0.000 2.402 163 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 163 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 163 G C 1.454 176.371 174.900 0.027 0.000 1.162 163 G CA 1.076 46.211 45.100 0.057 0.000 0.777 163 G HN 0.195 nan 8.290 nan 0.000 0.539 164 I N 0.482 121.040 120.570 -0.021 0.000 2.179 164 I HA -0.202 3.968 4.170 0.000 0.000 0.242 164 I C 2.745 178.916 176.117 0.089 0.000 1.088 164 I CA 0.751 62.066 61.300 0.025 0.000 1.357 164 I CB -0.308 37.717 38.000 0.041 0.000 1.051 164 I HN 0.178 nan 8.210 nan 0.000 0.409 165 C N 0.135 119.456 119.300 0.035 0.000 2.435 165 C HA -0.118 4.342 4.460 0.000 0.000 0.279 165 C C 2.922 177.960 174.990 0.081 0.000 1.321 165 C CA 0.597 59.634 59.018 0.031 0.000 1.752 165 C CB -1.234 26.434 27.740 -0.119 0.000 1.959 165 C HN 0.450 nan 8.230 nan 0.000 0.500 166 R N 1.329 121.887 120.500 0.097 0.000 2.081 166 R HA -0.111 4.229 4.340 0.000 0.000 0.235 166 R C 2.278 178.661 176.300 0.137 0.000 1.131 166 R CA 1.669 57.850 56.100 0.135 0.000 0.960 166 R CB -0.404 29.979 30.300 0.138 0.000 0.856 166 R HN 0.462 nan 8.270 nan 0.000 0.436 167 A N 1.070 123.960 122.820 0.117 0.000 1.908 167 A HA -0.180 4.140 4.320 0.000 0.000 0.218 167 A C 2.142 179.813 177.584 0.146 0.000 1.181 167 A CA 1.616 53.723 52.037 0.118 0.000 0.627 167 A CB -0.545 18.513 19.000 0.097 0.000 0.818 167 A HN 0.381 nan 8.150 nan 0.000 0.445 168 I N -0.466 120.213 120.570 0.182 0.000 2.142 168 I HA -0.268 3.902 4.170 0.000 0.000 0.240 168 I C 3.021 179.241 176.117 0.172 0.000 1.078 168 I CA 1.052 62.486 61.300 0.225 0.000 1.343 168 I CB -0.417 37.784 38.000 0.335 0.000 1.046 168 I HN 0.362 nan 8.210 nan 0.000 0.405 169 A N 0.609 123.522 122.820 0.155 0.000 1.883 169 A HA -0.269 4.051 4.320 0.000 0.000 0.217 169 A C 1.978 179.588 177.584 0.043 0.000 1.186 169 A CA 2.270 54.377 52.037 0.115 0.000 0.624 169 A CB -0.727 18.371 19.000 0.162 0.000 0.822 169 A HN 0.361 nan 8.150 nan 0.000 0.444 170 D N -0.072 120.396 120.400 0.113 0.000 2.149 170 D HA -0.067 4.573 4.640 0.000 0.000 0.198 170 D C 2.196 178.509 176.300 0.021 0.000 0.990 170 D CA 1.533 55.592 54.000 0.098 0.000 0.839 170 D CB -0.417 40.488 40.800 0.175 0.000 0.948 170 D HN 0.443 nan 8.370 nan 0.000 0.460 171 A N 0.479 123.337 122.820 0.063 0.000 1.930 171 A HA -0.104 4.216 4.320 0.000 0.000 0.217 171 A C 2.368 180.000 177.584 0.079 0.000 1.175 171 A CA 0.737 52.813 52.037 0.065 0.000 0.627 171 A CB -0.588 18.469 19.000 0.095 0.000 0.815 171 A HN 0.182 nan 8.150 nan 0.000 0.443 172 I N 0.027 120.664 120.570 0.112 0.000 2.142 172 I HA -0.158 4.012 4.170 0.000 0.000 0.240 172 I C 1.992 178.151 176.117 0.070 0.000 1.078 172 I CA 0.494 61.919 61.300 0.208 0.000 1.343 172 I CB -0.591 37.475 38.000 0.111 0.000 1.046 172 I HN 0.358 nan 8.210 nan 0.000 0.405 176 L N 0.443 121.677 121.223 0.017 0.000 2.492 176 L HA 0.344 4.684 4.340 0.000 0.000 0.223 176 L C 1.326 178.208 176.870 0.020 0.000 1.132 176 L CA 0.720 55.596 54.840 0.059 0.000 0.850 176 L CB 0.016 42.137 42.059 0.103 0.000 0.966 176 L HN 0.440 nan 8.230 nan 0.000 0.454 177 G N 0.653 109.453 108.800 0.000 0.000 2.176 177 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 177 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 177 G C 0.268 175.190 174.900 0.037 0.000 1.024 177 G CA 0.131 45.238 45.100 0.012 0.000 0.755 177 G HN 0.491 nan 8.290 nan 0.000 0.507 178 A N -0.220 122.624 122.820 0.039 0.000 2.309 178 A HA 0.893 5.213 4.320 0.000 0.000 0.290 178 A C 0.772 178.472 177.584 0.195 0.000 1.206 178 A CA 0.774 52.868 52.037 0.094 0.000 0.850 178 A CB 0.749 19.788 19.000 0.066 0.000 1.118 178 A HN 2.043 nan 8.150 nan 0.000 0.523 179 A N 3.209 126.145 122.820 0.194 0.000 2.302 179 A HA 0.521 4.841 4.320 0.000 0.000 0.285 179 A C 0.430 178.153 177.584 0.231 0.000 1.105 179 A CA -0.574 51.584 52.037 0.202 0.000 0.816 179 A CB 0.263 19.325 19.000 0.103 0.000 1.067 179 A HN 0.814 nan 8.150 nan 0.000 0.489 180 K N 0.209 120.660 120.400 0.084 0.000 2.436 180 K HA 0.287 4.607 4.320 0.000 0.000 0.275 180 K C 0.296 176.840 176.600 -0.093 0.000 0.999 180 K CA 0.054 56.211 56.287 -0.216 0.000 0.980 180 K CB 0.492 32.812 32.500 -0.300 0.000 0.919 180 K HN 0.606 nan 8.250 nan 0.000 0.484 181 V N 0.000 119.844 119.914 -0.117 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 181 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556