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 3k5b_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLEAILSQEV EAEIQALLQE AEAKAEAVKR EAEEKAKALL QARERALEAQ DATA SEQUENCE YRAALRRAES AGELLVATAR TQARGEVLEE VRRRVREALE ALPQKPEWPE DATA SEQUENCE VVRKLALEAL EALPGAKALV ANPEDLPHLE AXARERGVEL XXEPALRLGV DATA SEQUENCE RAVGAEGKTQ VENSLLARXD RAWDAXSSKV AQALWG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 L N 2.206 123.429 121.223 -0.000 0.000 2.467 4 L HA 0.120 4.464 4.340 0.006 0.000 0.270 4 L C 1.588 178.457 176.870 -0.000 0.000 1.205 4 L CA 1.254 56.094 54.840 -0.000 0.000 0.828 4 L CB 0.100 42.159 42.059 -0.000 0.000 1.101 4 L HN 1.141 nan 8.230 nan 0.000 0.479 5 E N 1.112 121.312 120.200 -0.000 0.000 4.020 5 E HA -0.288 4.066 4.350 0.006 0.000 0.153 5 E C 1.354 177.954 176.600 -0.000 0.000 0.972 5 E CA 0.846 57.245 56.400 -0.000 0.000 2.735 5 E CB -1.429 28.271 29.700 -0.000 0.000 1.530 5 E HN 0.762 nan 8.360 nan 0.000 0.620 6 A N 1.160 123.980 122.820 -0.000 0.000 2.070 6 A HA -0.076 4.248 4.320 0.006 0.000 0.220 6 A C 2.028 179.612 177.584 -0.000 0.000 1.159 6 A CA 1.564 53.601 52.037 -0.000 0.000 0.656 6 A CB -0.386 18.614 19.000 -0.000 0.000 0.800 6 A HN 0.396 nan 8.150 nan 0.000 0.453 7 I N -0.721 119.848 120.570 -0.000 0.000 2.113 7 I HA -0.199 3.975 4.170 0.006 0.000 0.238 7 I C 2.397 178.514 176.117 -0.000 0.000 1.070 7 I CA 1.242 62.542 61.300 -0.000 0.000 1.332 7 I CB -1.275 36.725 38.000 -0.000 0.000 1.044 7 I HN 0.383 nan 8.210 nan 0.000 0.402 8 L N 0.711 121.934 121.223 -0.000 0.000 2.129 8 L HA -0.187 4.157 4.340 0.006 0.000 0.212 8 L C 2.448 179.318 176.870 -0.000 0.000 1.087 8 L CA 1.814 56.654 54.840 -0.000 0.000 0.757 8 L CB -0.705 41.353 42.059 -0.000 0.000 0.896 8 L HN 0.089 nan 8.230 nan 0.000 0.434 9 S N -1.794 113.906 115.700 -0.000 0.000 2.470 9 S HA -0.105 4.368 4.470 0.006 0.000 0.225 9 S C 1.731 176.330 174.600 -0.000 0.000 1.006 9 S CA 0.777 58.977 58.200 -0.000 0.000 0.934 9 S CB 0.130 63.330 63.200 -0.000 0.000 0.778 9 S HN 0.559 nan 8.310 nan 0.000 0.517 10 Q N 0.519 120.319 119.800 -0.000 0.000 2.451 10 Q HA 0.178 4.522 4.340 0.006 0.000 0.206 10 Q C 1.705 177.704 176.000 -0.000 0.000 0.947 10 Q CA 0.324 56.127 55.803 -0.000 0.000 0.937 10 Q CB -0.071 28.667 28.738 -0.000 0.000 1.025 10 Q HN 0.579 nan 8.270 nan 0.000 0.511 11 E N -0.054 120.146 120.200 -0.000 0.000 2.216 11 E HA -0.062 4.292 4.350 0.006 0.000 0.192 11 E C 2.255 178.855 176.600 -0.000 0.000 0.973 11 E CA 1.285 57.685 56.400 -0.000 0.000 0.851 11 E CB 0.111 29.811 29.700 -0.000 0.000 0.804 11 E HN 0.521 nan 8.360 nan 0.000 0.477 12 V N 0.392 120.306 119.914 -0.000 0.000 2.255 12 V HA -0.099 4.025 4.120 0.006 0.000 0.243 12 V C 1.453 177.547 176.094 -0.000 0.000 1.038 12 V CA 1.346 63.646 62.300 -0.000 0.000 1.008 12 V CB -0.767 31.056 31.823 -0.000 0.000 0.645 12 V HN -0.026 nan 8.190 nan 0.000 0.449 13 E N 1.369 121.569 120.200 -0.000 0.000 2.214 13 E HA 0.398 4.751 4.350 0.006 0.000 0.291 13 E C 0.242 176.842 176.600 -0.000 0.000 1.137 13 E CA 0.792 57.192 56.400 -0.000 0.000 1.175 13 E CB -0.338 29.362 29.700 -0.000 0.000 1.071 13 E HN 0.752 nan 8.360 nan 0.000 0.467 14 A N 3.235 126.054 122.820 -0.000 0.000 3.416 14 A HA -0.043 4.281 4.320 0.006 0.000 0.198 14 A C 1.563 179.147 177.584 -0.000 0.000 1.377 14 A CA 0.363 52.400 52.037 -0.000 0.000 1.281 14 A CB -0.719 18.281 19.000 -0.000 0.000 0.987 14 A HN 0.377 nan 8.150 nan 0.000 0.424 15 E N 1.110 121.310 120.200 -0.000 0.000 2.072 15 E HA -0.060 4.294 4.350 0.006 0.000 0.191 15 E C 1.667 178.267 176.600 -0.000 0.000 0.985 15 E CA 1.641 58.041 56.400 -0.000 0.000 0.801 15 E CB -0.230 29.469 29.700 -0.000 0.000 0.750 15 E HN 0.812 nan 8.360 nan 0.000 0.452 16 I N -1.167 119.403 120.570 -0.000 0.000 3.605 16 I HA 0.028 4.201 4.170 0.006 0.000 0.301 16 I C 1.018 177.134 176.117 -0.000 0.000 1.267 16 I CA 0.535 61.835 61.300 -0.000 0.000 1.236 16 I CB 0.115 38.115 38.000 -0.000 0.000 1.010 16 I HN 0.036 nan 8.210 nan 0.000 0.491 17 Q N 1.010 120.809 119.800 -0.000 0.000 2.423 17 Q HA 0.340 4.684 4.340 0.006 0.000 0.231 17 Q C 2.342 178.341 176.000 -0.000 0.000 0.894 17 Q CA 1.257 57.060 55.803 -0.000 0.000 0.938 17 Q CB 0.239 28.976 28.738 -0.000 0.000 1.079 17 Q HN 0.601 nan 8.270 nan 0.000 0.552 18 A N 0.747 123.566 122.820 -0.000 0.000 1.883 18 A HA -0.195 4.129 4.320 0.006 0.000 0.217 18 A C 1.885 179.468 177.584 -0.000 0.000 1.186 18 A CA 1.383 53.419 52.037 -0.000 0.000 0.624 18 A CB -0.830 18.170 19.000 -0.000 0.000 0.822 18 A HN 0.353 nan 8.150 nan 0.000 0.444 19 L N -0.772 120.450 121.223 -0.000 0.000 2.017 19 L HA -0.169 4.174 4.340 0.006 0.000 0.208 19 L C 2.464 179.333 176.870 -0.000 0.000 1.073 19 L CA 1.220 56.059 54.840 -0.000 0.000 0.745 19 L CB -0.684 41.375 42.059 -0.000 0.000 0.894 19 L HN 0.360 nan 8.230 nan 0.000 0.432 20 L N -0.790 120.433 121.223 -0.000 0.000 2.362 20 L HA -0.158 4.186 4.340 0.006 0.000 0.219 20 L C 2.493 179.363 176.870 -0.001 0.000 1.134 20 L CA 0.778 55.617 54.840 -0.001 0.000 0.807 20 L CB -0.389 41.670 42.059 -0.001 0.000 0.927 20 L HN 0.392 nan 8.230 nan 0.000 0.447 21 Q N -0.320 119.480 119.800 -0.001 0.000 2.163 21 Q HA -0.164 4.180 4.340 0.006 0.000 0.198 21 Q C 2.026 178.026 176.000 -0.001 0.000 0.954 21 Q CA 0.840 56.643 55.803 -0.001 0.000 0.851 21 Q CB 0.170 28.907 28.738 -0.001 0.000 0.928 21 Q HN 0.441 nan 8.270 nan 0.000 0.459 22 E N 0.259 120.459 120.200 -0.001 0.000 2.152 22 E HA -0.114 4.239 4.350 0.006 0.000 0.192 22 E C 1.377 177.977 176.600 -0.001 0.000 0.983 22 E CA 0.851 57.251 56.400 -0.001 0.000 0.818 22 E CB 0.090 29.790 29.700 -0.001 0.000 0.758 22 E HN 0.289 nan 8.360 nan 0.000 0.467 23 A N 0.188 123.007 122.820 -0.001 0.000 2.251 23 A HA 0.008 4.332 4.320 0.006 0.000 0.209 23 A C 1.515 179.099 177.584 -0.001 0.000 1.187 23 A CA 0.484 52.521 52.037 -0.001 0.000 0.823 23 A CB 0.157 19.156 19.000 -0.001 0.000 0.846 23 A HN 0.087 nan 8.150 nan 0.000 0.486 24 E N -1.370 118.829 120.200 -0.001 0.000 2.583 24 E HA 0.446 4.800 4.350 0.006 0.000 0.213 24 E C 0.990 177.589 176.600 -0.001 0.000 0.989 24 E CA 0.613 57.013 56.400 -0.001 0.000 0.991 24 E CB 0.348 30.047 29.700 -0.001 0.000 1.040 24 E HN 0.362 nan 8.360 nan 0.000 0.481 25 A N -0.561 122.259 122.820 -0.001 0.000 2.390 25 A HA 0.118 4.442 4.320 0.006 0.000 0.232 25 A C 1.609 179.192 177.584 -0.001 0.000 1.233 25 A CA -0.054 51.983 52.037 -0.001 0.000 0.907 25 A CB 0.293 19.293 19.000 -0.001 0.000 0.967 25 A HN 0.031 nan 8.150 nan 0.000 0.512 26 K N -0.971 119.428 120.400 -0.001 0.000 2.287 26 K HA 0.336 4.660 4.320 0.006 0.000 0.199 26 K C 2.226 178.825 176.600 -0.001 0.000 1.061 26 K CA 0.695 56.981 56.287 -0.001 0.000 0.976 26 K CB -0.567 31.932 32.500 -0.001 0.000 0.898 26 K HN 0.586 nan 8.250 nan 0.000 0.492 27 A N 2.214 125.034 122.820 -0.001 0.000 2.131 27 A HA -0.236 4.088 4.320 0.006 0.000 0.220 27 A C 2.066 179.649 177.584 -0.001 0.000 1.158 27 A CA 1.995 54.031 52.037 -0.001 0.000 0.665 27 A CB -0.553 18.447 19.000 -0.001 0.000 0.795 27 A HN 0.737 nan 8.150 nan 0.000 0.460 28 E N -0.495 119.705 120.200 -0.001 0.000 2.075 28 E HA 0.237 4.590 4.350 0.006 0.000 0.190 28 E C 2.029 178.628 176.600 -0.001 0.000 0.969 28 E CA 0.669 57.068 56.400 -0.001 0.000 0.815 28 E CB -0.603 29.096 29.700 -0.001 0.000 0.776 28 E HN 0.313 nan 8.360 nan 0.000 0.457 29 A N 1.671 124.490 122.820 -0.001 0.000 1.948 29 A HA -0.161 4.162 4.320 0.006 0.000 0.220 29 A C 2.533 180.116 177.584 -0.001 0.000 1.177 29 A CA 1.720 53.756 52.037 -0.001 0.000 0.636 29 A CB -1.005 17.994 19.000 -0.001 0.000 0.815 29 A HN 0.191 nan 8.150 nan 0.000 0.449 30 V N -0.154 119.760 119.914 -0.001 0.000 2.343 30 V HA -0.220 3.904 4.120 0.006 0.000 0.247 30 V C 2.699 178.792 176.094 -0.001 0.000 1.051 30 V CA 2.282 64.582 62.300 -0.001 0.000 1.036 30 V CB -0.692 31.131 31.823 -0.001 0.000 0.654 30 V HN 0.627 nan 8.190 nan 0.000 0.451 31 K N -0.832 119.567 120.400 -0.001 0.000 2.148 31 K HA -0.096 4.228 4.320 0.006 0.000 0.204 31 K C 2.305 178.904 176.600 -0.002 0.000 1.050 31 K CA 0.865 57.151 56.287 -0.001 0.000 0.942 31 K CB -0.321 32.178 32.500 -0.001 0.000 0.724 31 K HN 0.447 nan 8.250 nan 0.000 0.446 32 R N 0.789 121.288 120.500 -0.002 0.000 2.055 32 R HA 0.021 4.365 4.340 0.006 0.000 0.228 32 R C 2.442 178.741 176.300 -0.002 0.000 1.143 32 R CA 1.752 57.851 56.100 -0.002 0.000 0.945 32 R CB -1.040 29.259 30.300 -0.001 0.000 0.841 32 R HN 0.575 nan 8.270 nan 0.000 0.429 33 E N 0.984 121.183 120.200 -0.001 0.000 2.204 33 E HA -0.109 4.244 4.350 0.006 0.000 0.195 33 E C 1.535 178.134 176.600 -0.002 0.000 0.990 33 E CA 1.198 57.597 56.400 -0.001 0.000 0.821 33 E CB 0.126 29.825 29.700 -0.001 0.000 0.750 33 E HN 0.244 nan 8.360 nan 0.000 0.477 34 A N 0.939 123.758 122.820 -0.002 0.000 1.968 34 A HA -0.107 4.216 4.320 0.006 0.000 0.217 34 A C 1.967 179.550 177.584 -0.002 0.000 1.169 34 A CA 1.107 53.143 52.037 -0.002 0.000 0.638 34 A CB -0.216 18.783 19.000 -0.002 0.000 0.812 34 A HN 0.263 nan 8.150 nan 0.000 0.446 35 E N -0.461 119.738 120.200 -0.002 0.000 2.076 35 E HA -0.131 4.223 4.350 0.006 0.000 0.190 35 E C 1.789 178.387 176.600 -0.003 0.000 0.979 35 E CA 1.022 57.421 56.400 -0.003 0.000 0.807 35 E CB -0.068 29.631 29.700 -0.003 0.000 0.761 35 E HN 0.629 nan 8.360 nan 0.000 0.454 36 E N 0.405 120.604 120.200 -0.002 0.000 2.409 36 E HA -0.144 4.210 4.350 0.006 0.000 0.198 36 E C 1.937 178.536 176.600 -0.002 0.000 1.024 36 E CA 1.396 57.795 56.400 -0.002 0.000 0.861 36 E CB -0.027 29.672 29.700 -0.002 0.000 0.788 36 E HN 0.182 nan 8.360 nan 0.000 0.521 37 K N 0.618 121.017 120.400 -0.002 0.000 1.995 37 K HA 0.211 4.535 4.320 0.006 0.000 0.207 37 K C 2.260 178.858 176.600 -0.003 0.000 1.041 37 K CA 1.018 57.304 56.287 -0.002 0.000 0.942 37 K CB -1.241 31.258 32.500 -0.002 0.000 0.731 37 K HN 0.171 nan 8.250 nan 0.000 0.439 38 A N 1.617 124.435 122.820 -0.003 0.000 1.917 38 A HA -0.246 4.078 4.320 0.006 0.000 0.219 38 A C 2.311 179.892 177.584 -0.004 0.000 1.182 38 A CA 2.545 54.580 52.037 -0.003 0.000 0.633 38 A CB -0.524 18.474 19.000 -0.003 0.000 0.819 38 A HN 0.631 nan 8.150 nan 0.000 0.448 39 K N -0.246 120.151 120.400 -0.004 0.000 2.001 39 K HA -0.186 4.138 4.320 0.006 0.000 0.214 39 K C 2.099 178.696 176.600 -0.005 0.000 1.050 39 K CA 1.732 58.016 56.287 -0.005 0.000 0.934 39 K CB -0.436 32.062 32.500 -0.004 0.000 0.718 39 K HN 0.363 nan 8.250 nan 0.000 0.443 40 A N 1.567 124.385 122.820 -0.004 0.000 2.067 40 A HA -0.077 4.247 4.320 0.006 0.000 0.219 40 A C 1.989 179.571 177.584 -0.003 0.000 1.158 40 A CA 0.831 52.866 52.037 -0.003 0.000 0.661 40 A CB -0.371 18.628 19.000 -0.002 0.000 0.801 40 A HN 0.465 nan 8.150 nan 0.000 0.452 41 L N -1.120 120.101 121.223 -0.003 0.000 2.478 41 L HA 0.205 4.549 4.340 0.006 0.000 0.223 41 L C 1.597 178.464 176.870 -0.004 0.000 1.140 41 L CA 1.169 56.007 54.840 -0.003 0.000 0.842 41 L CB -0.097 41.961 42.059 -0.003 0.000 0.953 41 L HN 0.497 nan 8.230 nan 0.000 0.452 42 L N -1.758 119.462 121.223 -0.005 0.000 2.781 42 L HA 0.074 4.418 4.340 0.006 0.000 0.245 42 L C 2.219 179.084 176.870 -0.008 0.000 1.118 42 L CA -0.000 54.836 54.840 -0.007 0.000 0.918 42 L CB 0.191 42.246 42.059 -0.008 0.000 1.246 42 L HN 0.111 nan 8.230 nan 0.000 0.526 43 Q N -0.102 119.694 119.800 -0.007 0.000 2.096 43 Q HA -0.024 4.319 4.340 0.006 0.000 0.197 43 Q C 2.200 178.196 176.000 -0.006 0.000 0.964 43 Q CA 1.497 57.295 55.803 -0.007 0.000 0.838 43 Q CB -0.003 28.732 28.738 -0.006 0.000 0.906 43 Q HN 0.563 nan 8.270 nan 0.000 0.444 44 A N 0.783 123.601 122.820 -0.004 0.000 1.930 44 A HA -0.184 4.140 4.320 0.006 0.000 0.217 44 A C 2.165 179.747 177.584 -0.003 0.000 1.175 44 A CA 1.582 53.617 52.037 -0.003 0.000 0.627 44 A CB -0.339 18.661 19.000 -0.001 0.000 0.815 44 A HN 0.163 nan 8.150 nan 0.000 0.443 45 R N 0.232 120.729 120.500 -0.004 0.000 2.073 45 R HA -0.108 4.236 4.340 0.006 0.000 0.234 45 R C 1.950 178.244 176.300 -0.009 0.000 1.134 45 R CA 1.989 58.086 56.100 -0.005 0.000 0.952 45 R CB -0.525 29.771 30.300 -0.006 0.000 0.850 45 R HN 0.688 nan 8.270 nan 0.000 0.433 46 E N -0.866 119.326 120.200 -0.014 0.000 2.065 46 E HA -0.305 4.049 4.350 0.006 0.000 0.201 46 E C 2.359 178.947 176.600 -0.019 0.000 1.016 46 E CA 2.326 58.713 56.400 -0.021 0.000 0.818 46 E CB -0.196 29.491 29.700 -0.022 0.000 0.749 46 E HN 0.473 nan 8.360 nan 0.000 0.453 47 R N 0.775 121.269 120.500 -0.010 0.000 2.081 47 R HA -0.003 4.340 4.340 0.006 0.000 0.235 47 R C 2.282 178.585 176.300 0.004 0.000 1.131 47 R CA 1.737 57.835 56.100 -0.004 0.000 0.960 47 R CB -1.520 28.779 30.300 -0.001 0.000 0.856 47 R HN 0.295 nan 8.270 nan 0.000 0.436 48 A N 1.139 123.961 122.820 0.004 0.000 1.908 48 A HA -0.003 4.321 4.320 0.006 0.000 0.218 48 A C 2.486 180.082 177.584 0.020 0.000 1.181 48 A CA 1.498 53.542 52.037 0.012 0.000 0.627 48 A CB -0.344 18.662 19.000 0.009 0.000 0.818 48 A HN 0.477 nan 8.150 nan 0.000 0.445 49 L N -0.721 120.508 121.223 0.010 0.000 2.083 49 L HA -0.186 4.158 4.340 0.006 0.000 0.209 49 L C 2.664 179.557 176.870 0.039 0.000 1.083 49 L CA 1.244 56.093 54.840 0.015 0.000 0.752 49 L CB -0.807 41.237 42.059 -0.024 0.000 0.899 49 L HN 0.348 nan 8.230 nan 0.000 0.433 50 E N 0.676 120.886 120.200 0.016 0.000 2.033 50 E HA -0.243 4.111 4.350 0.006 0.000 0.199 50 E C 2.315 178.982 176.600 0.112 0.000 1.011 50 E CA 1.607 58.039 56.400 0.053 0.000 0.815 50 E CB -0.472 29.243 29.700 0.025 0.000 0.755 50 E HN 0.434 nan 8.360 nan 0.000 0.451 51 A N 1.187 124.047 122.820 0.067 0.000 1.884 51 A HA -0.321 4.003 4.320 0.006 0.000 0.219 51 A C 2.466 180.093 177.584 0.072 0.000 1.197 51 A CA 3.631 55.704 52.037 0.059 0.000 0.637 51 A CB -1.332 17.689 19.000 0.035 0.000 0.827 51 A HN 0.400 nan 8.150 nan 0.000 0.450 52 Q N -2.353 117.493 119.800 0.076 0.000 2.439 52 Q HA -0.091 4.252 4.340 0.006 0.000 0.211 52 Q C 1.783 177.855 176.000 0.119 0.000 0.978 52 Q CA 1.747 57.595 55.803 0.076 0.000 0.897 52 Q CB -1.010 27.766 28.738 0.065 0.000 0.956 52 Q HN 0.981 nan 8.270 nan 0.000 0.483 53 Y N -0.941 119.358 120.300 -0.002 0.000 2.607 53 Y HA 0.186 4.741 4.550 0.007 0.000 0.276 53 Y C 2.304 178.202 175.900 -0.002 0.000 1.117 53 Y CA 0.153 58.252 58.100 -0.002 0.000 1.273 53 Y CB 0.734 39.193 38.460 -0.002 0.000 1.282 53 Y HN 0.161 nan 8.280 nan 0.000 0.514 54 R N 0.856 121.455 120.500 0.164 0.000 2.127 54 R HA -0.119 4.224 4.340 0.006 0.000 0.238 54 R C 2.189 178.478 176.300 -0.019 0.000 1.134 54 R CA 1.229 57.365 56.100 0.060 0.000 0.975 54 R CB -1.121 29.227 30.300 0.080 0.000 0.865 54 R HN 0.506 nan 8.270 nan 0.000 0.447 55 A N 0.755 123.570 122.820 -0.008 0.000 1.898 55 A HA 0.077 4.400 4.320 0.006 0.000 0.214 55 A C 2.355 179.904 177.584 -0.059 0.000 1.183 55 A CA 1.382 53.404 52.037 -0.024 0.000 0.622 55 A CB -0.501 18.496 19.000 -0.005 0.000 0.824 55 A HN 0.302 nan 8.150 nan 0.000 0.444 56 A N -0.399 122.371 122.820 -0.084 0.000 1.933 56 A HA 0.003 4.327 4.320 0.006 0.000 0.218 56 A C 2.147 179.633 177.584 -0.164 0.000 1.175 56 A CA 1.408 53.378 52.037 -0.112 0.000 0.628 56 A CB -0.491 18.444 19.000 -0.108 0.000 0.814 56 A HN 0.449 nan 8.150 nan 0.000 0.444 57 L N -1.536 119.533 121.223 -0.257 0.000 2.179 57 L HA -0.078 4.266 4.340 0.006 0.000 0.208 57 L C 2.859 179.649 176.870 -0.134 0.000 1.096 57 L CA 0.855 55.549 54.840 -0.243 0.000 0.779 57 L CB -0.396 41.447 42.059 -0.358 0.000 0.922 57 L HN 0.398 nan 8.230 nan 0.000 0.443 58 R N -0.257 120.181 120.500 -0.103 0.000 2.073 58 R HA -0.208 4.136 4.340 0.006 0.000 0.234 58 R C 2.354 178.622 176.300 -0.054 0.000 1.134 58 R CA 1.371 57.433 56.100 -0.063 0.000 0.952 58 R CB -0.231 30.043 30.300 -0.044 0.000 0.850 58 R HN 0.088 nan 8.270 nan 0.000 0.433 59 R N 0.800 121.267 120.500 -0.055 0.000 2.113 59 R HA -0.153 4.191 4.340 0.006 0.000 0.244 59 R C 1.919 178.190 176.300 -0.047 0.000 1.142 59 R CA 2.093 58.166 56.100 -0.045 0.000 0.953 59 R CB -0.645 29.629 30.300 -0.043 0.000 0.860 59 R HN 0.289 nan 8.270 nan 0.000 0.438 60 A N -0.262 122.522 122.820 -0.061 0.000 2.119 60 A HA -0.078 4.246 4.320 0.006 0.000 0.217 60 A C 1.844 179.399 177.584 -0.049 0.000 1.153 60 A CA 1.329 53.332 52.037 -0.056 0.000 0.692 60 A CB -0.323 18.634 19.000 -0.071 0.000 0.799 60 A HN 0.520 nan 8.150 nan 0.000 0.458 61 E N -0.275 119.895 120.200 -0.050 0.000 2.016 61 E HA -0.090 4.264 4.350 0.006 0.000 0.190 61 E C 2.289 178.870 176.600 -0.032 0.000 0.985 61 E CA 1.235 57.612 56.400 -0.039 0.000 0.802 61 E CB -0.145 29.532 29.700 -0.038 0.000 0.762 61 E HN 0.541 nan 8.360 nan 0.000 0.448 62 S N 0.980 116.662 115.700 -0.031 0.000 2.359 62 S HA -0.246 4.227 4.470 0.006 0.000 0.224 62 S C 2.144 176.728 174.600 -0.025 0.000 1.035 62 S CA 1.150 59.334 58.200 -0.027 0.000 1.018 62 S CB -0.393 62.792 63.200 -0.025 0.000 0.876 62 S HN 0.399 nan 8.310 nan 0.000 0.448 63 A N 1.530 124.334 122.820 -0.027 0.000 1.873 63 A HA -0.057 4.266 4.320 0.006 0.000 0.218 63 A C 2.383 179.953 177.584 -0.023 0.000 1.193 63 A CA 2.002 54.025 52.037 -0.024 0.000 0.629 63 A CB -1.574 17.411 19.000 -0.025 0.000 0.826 63 A HN 0.547 nan 8.150 nan 0.000 0.447 64 G N -1.167 107.618 108.800 -0.025 0.000 2.432 64 G HA2 -0.174 3.790 3.960 0.006 0.000 0.219 64 G HA3 -0.174 3.790 3.960 0.006 0.000 0.219 64 G C 1.438 176.325 174.900 -0.022 0.000 1.135 64 G CA 1.295 46.382 45.100 -0.022 0.000 0.767 64 G HN 0.559 nan 8.290 nan 0.000 0.550 65 E N -0.378 119.808 120.200 -0.024 0.000 2.072 65 E HA -0.005 4.349 4.350 0.006 0.000 0.191 65 E C 2.367 178.953 176.600 -0.025 0.000 0.985 65 E CA 0.159 56.545 56.400 -0.024 0.000 0.801 65 E CB -0.238 29.447 29.700 -0.024 0.000 0.750 65 E HN 0.211 nan 8.360 nan 0.000 0.452 66 L N 0.542 121.751 121.223 -0.023 0.000 2.046 66 L HA -0.081 4.263 4.340 0.006 0.000 0.208 66 L C 2.134 178.991 176.870 -0.022 0.000 1.077 66 L CA 1.441 56.267 54.840 -0.023 0.000 0.747 66 L CB -0.983 41.064 42.059 -0.020 0.000 0.896 66 L HN 0.308 nan 8.230 nan 0.000 0.432 67 L N -1.424 119.787 121.223 -0.020 0.000 2.349 67 L HA -0.209 4.134 4.340 0.006 0.000 0.220 67 L C 2.093 178.951 176.870 -0.019 0.000 1.130 67 L CA 0.543 55.372 54.840 -0.018 0.000 0.791 67 L CB 0.042 42.091 42.059 -0.016 0.000 0.918 67 L HN 0.070 nan 8.230 nan 0.000 0.444 68 V N -1.101 118.799 119.914 -0.023 0.000 2.403 68 V HA -0.057 4.066 4.120 0.006 0.000 0.239 68 V C 2.584 178.658 176.094 -0.034 0.000 1.041 68 V CA 1.261 63.546 62.300 -0.026 0.000 1.051 68 V CB -0.457 31.350 31.823 -0.027 0.000 0.704 68 V HN 0.470 nan 8.190 nan 0.000 0.472 69 A N 1.167 123.965 122.820 -0.037 0.000 1.903 69 A HA -0.316 4.008 4.320 0.006 0.000 0.219 69 A C 2.477 180.033 177.584 -0.046 0.000 1.191 69 A CA 3.157 55.166 52.037 -0.047 0.000 0.638 69 A CB -1.199 17.775 19.000 -0.043 0.000 0.823 69 A HN 0.668 nan 8.150 nan 0.000 0.451 70 T N -2.310 112.224 114.554 -0.034 0.000 2.777 70 T HA 0.079 4.433 4.350 0.006 0.000 0.266 70 T C 1.919 176.604 174.700 -0.025 0.000 1.040 70 T CA 1.732 63.816 62.100 -0.027 0.000 1.141 70 T CB -0.637 68.220 68.868 -0.019 0.000 0.868 70 T HN 0.676 nan 8.240 nan 0.000 0.444 71 A N 1.701 124.507 122.820 -0.023 0.000 2.015 71 A HA 0.036 4.360 4.320 0.006 0.000 0.219 71 A C 2.567 180.137 177.584 -0.025 0.000 1.163 71 A CA 1.188 53.215 52.037 -0.018 0.000 0.646 71 A CB -0.584 18.407 19.000 -0.014 0.000 0.806 71 A HN 0.565 nan 8.150 nan 0.000 0.448 72 R N -1.065 119.408 120.500 -0.044 0.000 2.073 72 R HA -0.039 4.305 4.340 0.006 0.000 0.229 72 R C 2.215 178.464 176.300 -0.085 0.000 1.120 72 R CA 1.649 57.706 56.100 -0.072 0.000 0.967 72 R CB -0.583 29.656 30.300 -0.102 0.000 0.862 72 R HN 0.491 nan 8.270 nan 0.000 0.436 73 T N 0.976 115.488 114.554 -0.071 0.000 2.708 73 T HA -0.228 4.126 4.350 0.006 0.000 0.266 73 T C 1.764 176.450 174.700 -0.024 0.000 1.037 73 T CA 1.236 63.299 62.100 -0.062 0.000 1.146 73 T CB -0.156 68.685 68.868 -0.045 0.000 0.865 73 T HN 0.307 nan 8.240 nan 0.000 0.435 74 Q N 0.534 120.329 119.800 -0.009 0.000 2.084 74 Q HA -0.139 4.205 4.340 0.006 0.000 0.202 74 Q C 2.523 178.543 176.000 0.032 0.000 0.978 74 Q CA 1.616 57.427 55.803 0.014 0.000 0.844 74 Q CB -0.277 28.468 28.738 0.011 0.000 0.898 74 Q HN 0.558 nan 8.270 nan 0.000 0.426 75 A N 1.135 123.970 122.820 0.024 0.000 1.855 75 A HA -0.192 4.132 4.320 0.006 0.000 0.215 75 A C 2.135 179.781 177.584 0.104 0.000 1.191 75 A CA 1.454 53.525 52.037 0.056 0.000 0.613 75 A CB -0.676 18.348 19.000 0.040 0.000 0.829 75 A HN 0.385 nan 8.150 nan 0.000 0.442 76 R N -0.541 119.977 120.500 0.029 0.000 2.105 76 R HA -0.131 4.213 4.340 0.006 0.000 0.239 76 R C 2.224 178.638 176.300 0.190 0.000 1.135 76 R CA 1.527 57.645 56.100 0.031 0.000 0.967 76 R CB -0.659 29.442 30.300 -0.330 0.000 0.861 76 R HN 0.501 nan 8.270 nan 0.000 0.442 77 G N 0.669 109.536 108.800 0.112 0.000 2.511 77 G HA2 -0.294 3.670 3.960 0.006 0.000 0.216 77 G HA3 -0.294 3.670 3.960 0.006 0.000 0.216 77 G C 1.059 176.060 174.900 0.168 0.000 1.218 77 G CA 0.936 46.119 45.100 0.139 0.000 0.788 77 G HN 0.421 nan 8.290 nan 0.000 0.560 78 E N -0.371 119.905 120.200 0.128 0.000 2.197 78 E HA -0.177 4.177 4.350 0.006 0.000 0.205 78 E C 2.618 179.302 176.600 0.139 0.000 1.029 78 E CA 1.244 57.712 56.400 0.113 0.000 0.828 78 E CB -0.204 29.548 29.700 0.088 0.000 0.737 78 E HN 0.291 nan 8.360 nan 0.000 0.464 79 V N 0.854 120.892 119.914 0.205 0.000 2.323 79 V HA -0.210 3.913 4.120 0.006 0.000 0.244 79 V C 2.220 178.435 176.094 0.202 0.000 1.041 79 V CA 1.238 63.656 62.300 0.197 0.000 1.025 79 V CB -0.254 31.736 31.823 0.278 0.000 0.656 79 V HN 0.278 nan 8.190 nan 0.000 0.451 80 L N -0.023 121.389 121.223 0.314 0.000 2.042 80 L HA -0.235 4.109 4.340 0.006 0.000 0.210 80 L C 2.567 179.671 176.870 0.390 0.000 1.076 80 L CA 2.247 57.336 54.840 0.415 0.000 0.749 80 L CB -0.525 41.809 42.059 0.458 0.000 0.893 80 L HN 0.473 nan 8.230 nan 0.000 0.432 81 E N -0.001 120.336 120.200 0.228 0.000 2.338 81 E HA -0.263 4.091 4.350 0.006 0.000 0.197 81 E C 1.879 178.487 176.600 0.014 0.000 1.007 81 E CA 0.946 57.396 56.400 0.084 0.000 0.849 81 E CB 0.267 30.010 29.700 0.072 0.000 0.774 81 E HN 0.367 nan 8.360 nan 0.000 0.506 82 E N -0.325 119.906 120.200 0.052 0.000 2.216 82 E HA -0.038 4.316 4.350 0.006 0.000 0.192 82 E C 1.852 178.457 176.600 0.008 0.000 0.973 82 E CA 0.613 57.022 56.400 0.016 0.000 0.851 82 E CB -0.046 29.671 29.700 0.028 0.000 0.804 82 E HN 0.116 nan 8.360 nan 0.000 0.477 83 V N 1.085 121.039 119.914 0.067 0.000 2.407 83 V HA -0.210 3.914 4.120 0.006 0.000 0.248 83 V C 2.595 178.699 176.094 0.016 0.000 1.055 83 V CA 2.166 64.524 62.300 0.096 0.000 1.049 83 V CB -0.496 31.460 31.823 0.222 0.000 0.662 83 V HN 0.267 nan 8.190 nan 0.000 0.455 84 R N -0.100 120.294 120.500 -0.176 0.000 2.066 84 R HA -0.126 4.218 4.340 0.006 0.000 0.232 84 R C 2.567 178.690 176.300 -0.295 0.000 1.131 84 R CA 1.215 56.980 56.100 -0.559 0.000 0.955 84 R CB -0.376 29.256 30.300 -1.113 0.000 0.851 84 R HN 0.205 nan 8.270 nan 0.000 0.432 85 R N 1.089 121.475 120.500 -0.190 0.000 2.113 85 R HA -0.166 4.178 4.340 0.006 0.000 0.244 85 R C 2.079 178.320 176.300 -0.099 0.000 1.142 85 R CA 2.047 58.071 56.100 -0.126 0.000 0.953 85 R CB -0.346 29.907 30.300 -0.078 0.000 0.860 85 R HN 0.347 nan 8.270 nan 0.000 0.438 86 R N -0.623 119.832 120.500 -0.075 0.000 2.062 86 R HA -0.048 4.296 4.340 0.006 0.000 0.231 86 R C 2.373 178.639 176.300 -0.057 0.000 1.136 86 R CA 1.402 57.470 56.100 -0.053 0.000 0.948 86 R CB -0.536 29.745 30.300 -0.031 0.000 0.845 86 R HN 0.039 nan 8.270 nan 0.000 0.430 87 V N 1.904 121.784 119.914 -0.057 0.000 2.439 87 V HA -0.311 3.813 4.120 0.006 0.000 0.253 87 V C 2.569 178.625 176.094 -0.064 0.000 1.074 87 V CA 2.182 64.457 62.300 -0.042 0.000 1.076 87 V CB -0.669 31.144 31.823 -0.017 0.000 0.664 87 V HN 0.405 nan 8.190 nan 0.000 0.461 88 R N 0.463 120.902 120.500 -0.100 0.000 2.127 88 R HA -0.129 4.215 4.340 0.006 0.000 0.217 88 R C 2.215 178.465 176.300 -0.083 0.000 1.074 88 R CA 1.592 57.634 56.100 -0.097 0.000 0.991 88 R CB -0.292 29.932 30.300 -0.126 0.000 0.895 88 R HN 0.672 nan 8.270 nan 0.000 0.450 89 E N 0.684 120.837 120.200 -0.078 0.000 2.110 89 E HA -0.184 4.170 4.350 0.006 0.000 0.193 89 E C 1.772 178.329 176.600 -0.071 0.000 0.988 89 E CA 1.276 57.633 56.400 -0.071 0.000 0.804 89 E CB -0.109 29.554 29.700 -0.061 0.000 0.745 89 E HN 0.468 nan 8.360 nan 0.000 0.458 90 A N 1.353 124.136 122.820 -0.061 0.000 1.858 90 A HA -0.146 4.178 4.320 0.006 0.000 0.216 90 A C 2.246 179.786 177.584 -0.074 0.000 1.190 90 A CA 1.411 53.414 52.037 -0.056 0.000 0.617 90 A CB -0.679 18.299 19.000 -0.035 0.000 0.827 90 A HN 0.339 nan 8.150 nan 0.000 0.443 91 L N -1.008 120.173 121.223 -0.070 0.000 2.093 91 L HA -0.112 4.231 4.340 0.006 0.000 0.208 91 L C 3.113 179.900 176.870 -0.138 0.000 1.085 91 L CA 1.477 56.267 54.840 -0.083 0.000 0.755 91 L CB -1.162 40.868 42.059 -0.049 0.000 0.904 91 L HN 0.624 nan 8.230 nan 0.000 0.435 92 E N 0.915 121.042 120.200 -0.121 0.000 2.110 92 E HA -0.078 4.276 4.350 0.006 0.000 0.193 92 E C 2.000 178.495 176.600 -0.175 0.000 0.988 92 E CA 1.335 57.654 56.400 -0.136 0.000 0.804 92 E CB -0.477 29.162 29.700 -0.100 0.000 0.745 92 E HN 0.551 nan 8.360 nan 0.000 0.458 93 A N -0.592 122.133 122.820 -0.158 0.000 2.415 93 A HA 0.561 4.884 4.320 0.006 0.000 0.248 93 A C 1.908 179.364 177.584 -0.214 0.000 1.299 93 A CA 0.253 52.190 52.037 -0.167 0.000 0.899 93 A CB -0.362 18.571 19.000 -0.112 0.000 0.997 93 A HN 0.445 nan 8.150 nan 0.000 0.506 94 L N -0.100 120.953 121.223 -0.284 0.000 2.072 94 L HA 0.020 4.364 4.340 0.006 0.000 0.205 94 L C -0.823 175.701 176.870 -0.577 0.000 1.079 94 L CA 1.223 55.873 54.840 -0.317 0.000 0.752 94 L CB -0.380 41.528 42.059 -0.252 0.000 0.906 94 L HN 0.211 nan 8.230 nan 0.000 0.436 95 P HA -0.144 nan 4.420 nan 0.000 0.220 95 P C 0.769 177.691 177.300 -0.632 0.000 1.148 95 P CA 0.805 62.934 63.100 -1.618 0.000 0.803 95 P CB 0.021 30.952 31.700 -1.282 0.000 0.782 96 Q N -0.902 118.690 119.800 -0.348 0.000 2.294 96 Q HA 0.420 4.764 4.340 0.006 0.000 0.256 96 Q C 0.661 176.608 176.000 -0.088 0.000 0.907 96 Q CA 0.405 56.118 55.803 -0.150 0.000 0.954 96 Q CB -1.045 27.622 28.738 -0.117 0.000 1.102 96 Q HN 0.406 nan 8.270 nan 0.000 0.429 97 K N 0.391 120.747 120.400 -0.074 0.000 2.522 97 K HA 0.743 5.067 4.320 0.006 0.000 0.275 97 K C -3.064 173.568 176.600 0.053 0.000 1.006 97 K CA -1.878 54.404 56.287 -0.009 0.000 0.890 97 K CB 0.356 32.842 32.500 -0.023 0.000 1.475 97 K HN 0.066 nan 8.250 nan 0.000 0.441 98 P HA 0.058 nan 4.420 nan 0.000 0.288 98 P C -0.020 177.328 177.300 0.080 0.000 1.291 98 P CA 0.943 64.080 63.100 0.062 0.000 0.766 98 P CB 0.481 32.206 31.700 0.041 0.000 1.242 99 E N -2.226 118.007 120.200 0.055 0.000 3.449 99 E HA -0.307 4.047 4.350 0.006 0.000 0.289 99 E C 1.109 177.769 176.600 0.100 0.000 0.870 99 E CA 1.529 57.961 56.400 0.053 0.000 0.946 99 E CB -2.415 27.313 29.700 0.047 0.000 1.476 99 E HN 0.780 nan 8.360 nan 0.000 0.466 100 W N 2.436 123.676 121.300 -0.100 0.000 2.388 100 W HA 0.000 4.665 4.660 0.007 0.000 0.294 100 W C -1.011 175.415 176.519 -0.155 0.000 1.212 100 W CA 1.785 59.054 57.345 -0.126 0.000 1.271 100 W CB -0.706 28.657 29.460 -0.161 0.000 1.126 100 W HN 0.221 nan 8.180 nan 0.000 0.535 101 P HA -0.192 nan 4.420 nan 0.000 0.216 101 P C 1.088 178.204 177.300 -0.305 0.000 1.153 101 P CA 1.894 64.692 63.100 -0.505 0.000 0.848 101 P CB -0.373 31.161 31.700 -0.276 0.000 0.787 102 E N -0.258 119.844 120.200 -0.163 0.000 2.204 102 E HA -0.076 4.277 4.350 0.006 0.000 0.195 102 E C 2.081 178.617 176.600 -0.107 0.000 0.990 102 E CA 0.824 57.162 56.400 -0.102 0.000 0.821 102 E CB -0.402 29.270 29.700 -0.047 0.000 0.750 102 E HN 0.121 nan 8.360 nan 0.000 0.477 103 V N 1.503 121.346 119.914 -0.118 0.000 2.270 103 V HA -0.228 3.896 4.120 0.006 0.000 0.245 103 V C 2.674 178.655 176.094 -0.188 0.000 1.043 103 V CA 1.732 63.984 62.300 -0.081 0.000 1.014 103 V CB -0.665 31.199 31.823 0.069 0.000 0.645 103 V HN 0.249 nan 8.190 nan 0.000 0.447 104 V N -0.424 119.222 119.914 -0.447 0.000 2.332 104 V HA -0.260 3.864 4.120 0.006 0.000 0.248 104 V C 2.560 178.509 176.094 -0.242 0.000 1.055 104 V CA 2.356 64.369 62.300 -0.479 0.000 1.038 104 V CB -1.227 30.106 31.823 -0.816 0.000 0.651 104 V HN 0.387 nan 8.190 nan 0.000 0.450 105 R N -0.164 120.213 120.500 -0.205 0.000 2.075 105 R HA -0.076 4.268 4.340 0.006 0.000 0.232 105 R C 2.656 178.907 176.300 -0.081 0.000 1.126 105 R CA 1.651 57.679 56.100 -0.120 0.000 0.963 105 R CB -1.307 28.934 30.300 -0.098 0.000 0.858 105 R HN 0.777 nan 8.270 nan 0.000 0.435 106 K N 0.529 120.883 120.400 -0.076 0.000 2.209 106 K HA 0.056 4.380 4.320 0.006 0.000 0.204 106 K C 2.218 178.799 176.600 -0.033 0.000 1.048 106 K CA 1.314 57.574 56.287 -0.045 0.000 0.940 106 K CB -0.710 31.769 32.500 -0.035 0.000 0.729 106 K HN 0.456 nan 8.250 nan 0.000 0.451 107 L N -0.188 121.011 121.223 -0.040 0.000 2.005 107 L HA -0.018 4.326 4.340 0.006 0.000 0.207 107 L C 2.804 179.662 176.870 -0.020 0.000 1.072 107 L CA 1.704 56.532 54.840 -0.020 0.000 0.744 107 L CB -0.614 41.436 42.059 -0.015 0.000 0.895 107 L HN 0.387 nan 8.230 nan 0.000 0.433 108 A N -0.261 122.539 122.820 -0.034 0.000 2.019 108 A HA -0.118 4.205 4.320 0.006 0.000 0.219 108 A C 2.485 180.057 177.584 -0.021 0.000 1.164 108 A CA 1.787 53.808 52.037 -0.026 0.000 0.644 108 A CB -1.200 17.778 19.000 -0.036 0.000 0.805 108 A HN 0.318 nan 8.150 nan 0.000 0.449 109 L N -0.874 120.335 121.223 -0.024 0.000 2.012 109 L HA 0.001 4.345 4.340 0.006 0.000 0.210 109 L C 2.763 179.626 176.870 -0.011 0.000 1.073 109 L CA 3.167 57.996 54.840 -0.018 0.000 0.748 109 L CB -2.250 39.797 42.059 -0.020 0.000 0.891 109 L HN 0.722 nan 8.230 nan 0.000 0.431 110 E N -0.374 119.820 120.200 -0.009 0.000 2.153 110 E HA 0.034 4.388 4.350 0.006 0.000 0.194 110 E C 2.513 179.112 176.600 -0.002 0.000 0.988 110 E CA 2.254 58.652 56.400 -0.003 0.000 0.811 110 E CB -1.037 28.663 29.700 -0.000 0.000 0.746 110 E HN 1.260 nan 8.360 nan 0.000 0.466 111 A N 0.890 123.709 122.820 -0.003 0.000 1.908 111 A HA 0.024 4.348 4.320 0.006 0.000 0.218 111 A C 2.529 180.112 177.584 -0.002 0.000 1.181 111 A CA 2.025 54.062 52.037 -0.001 0.000 0.627 111 A CB -0.513 18.486 19.000 -0.002 0.000 0.818 111 A HN 0.938 nan 8.150 nan 0.000 0.445 112 L N -3.101 118.119 121.223 -0.004 0.000 2.249 112 L HA 0.353 4.697 4.340 0.006 0.000 0.207 112 L C 2.266 179.134 176.870 -0.003 0.000 1.090 112 L CA 1.556 56.394 54.840 -0.004 0.000 0.802 112 L CB -0.924 41.131 42.059 -0.006 0.000 0.947 112 L HN 0.295 nan 8.230 nan 0.000 0.453 113 E N 1.790 121.988 120.200 -0.004 0.000 2.204 113 E HA 0.199 4.553 4.350 0.006 0.000 0.194 113 E C 1.586 178.186 176.600 -0.001 0.000 0.989 113 E CA 0.968 57.366 56.400 -0.003 0.000 0.824 113 E CB -0.587 29.111 29.700 -0.004 0.000 0.756 113 E HN 0.816 nan 8.360 nan 0.000 0.477 114 A N -0.462 122.358 122.820 0.000 0.000 2.645 114 A HA 0.624 4.948 4.320 0.006 0.000 0.245 114 A C 2.467 180.052 177.584 0.002 0.000 1.758 114 A CA 1.029 53.067 52.037 0.002 0.000 0.850 114 A CB -0.727 18.275 19.000 0.003 0.000 1.656 114 A HN 1.228 nan 8.150 nan 0.000 0.641 115 L N -1.119 120.106 121.223 0.003 0.000 2.042 115 L HA 0.057 4.400 4.340 0.006 0.000 0.210 115 L C -0.242 176.629 176.870 0.002 0.000 1.076 115 L CA 2.082 56.924 54.840 0.002 0.000 0.749 115 L CB -3.025 39.036 42.059 0.003 0.000 0.893 115 L HN 0.651 nan 8.230 nan 0.000 0.432 116 P HA 0.353 nan 4.420 nan 0.000 0.266 116 P C 0.520 177.820 177.300 0.000 0.000 1.195 116 P CA 0.567 63.668 63.100 0.001 0.000 0.768 116 P CB 0.272 31.973 31.700 0.002 0.000 0.838 117 G N 1.322 110.123 108.800 0.000 0.000 2.606 117 G HA2 0.460 4.424 3.960 0.006 0.000 0.252 117 G HA3 0.460 4.424 3.960 0.006 0.000 0.252 117 G C -0.347 174.553 174.900 -0.001 0.000 1.206 117 G CA -0.279 44.821 45.100 -0.000 0.000 0.861 117 G HN 0.668 nan 8.290 nan 0.000 0.561 118 A N -0.113 122.706 122.820 -0.002 0.000 2.351 118 A HA 0.654 4.977 4.320 0.006 0.000 0.257 118 A C 0.858 178.441 177.584 -0.002 0.000 1.087 118 A CA 0.061 52.097 52.037 -0.003 0.000 0.798 118 A CB 1.194 20.192 19.000 -0.004 0.000 1.033 118 A HN 0.820 nan 8.150 nan 0.000 0.488 119 K N -0.457 119.941 120.400 -0.003 0.000 3.156 119 K HA 0.578 4.901 4.320 0.006 0.000 0.253 119 K C -0.010 176.588 176.600 -0.003 0.000 2.437 119 K CA 0.878 57.163 56.287 -0.002 0.000 1.524 119 K CB 0.160 32.660 32.500 -0.001 0.000 2.703 119 K HN 2.278 nan 8.250 nan 0.000 0.495 120 A N -1.229 121.590 122.820 -0.003 0.000 2.515 120 A HA 0.816 5.140 4.320 0.006 0.000 0.292 120 A C -1.491 176.091 177.584 -0.003 0.000 1.065 120 A CA -0.030 52.005 52.037 -0.003 0.000 0.641 120 A CB 0.215 19.213 19.000 -0.003 0.000 1.306 120 A HN 1.316 nan 8.150 nan 0.000 0.441 121 L N -1.855 119.366 121.223 -0.003 0.000 2.502 121 L HA 1.112 5.455 4.340 0.006 0.000 0.253 121 L C -0.165 176.705 176.870 0.001 0.000 1.070 121 L CA -0.265 54.574 54.840 -0.002 0.000 0.871 121 L CB 0.582 42.637 42.059 -0.006 0.000 1.487 121 L HN 2.645 nan 8.230 nan 0.000 0.408 122 V N -1.612 118.305 119.914 0.005 0.000 3.181 122 V HA 1.155 5.278 4.120 0.006 0.000 0.308 122 V C 0.010 176.116 176.094 0.019 0.000 1.214 122 V CA -0.363 61.944 62.300 0.011 0.000 1.053 122 V CB 1.471 33.302 31.823 0.013 0.000 1.069 122 V HN 2.968 nan 8.190 nan 0.000 0.441 123 A N 1.169 124.006 122.820 0.028 0.000 2.467 123 A HA 0.731 5.055 4.320 0.006 0.000 0.301 123 A C -0.561 177.057 177.584 0.057 0.000 1.126 123 A CA -0.455 51.611 52.037 0.048 0.000 0.632 123 A CB 0.406 19.438 19.000 0.052 0.000 1.331 123 A HN 1.219 nan 8.150 nan 0.000 0.482 124 N N 0.935 119.685 118.700 0.084 0.000 2.340 124 N HA 0.306 5.050 4.740 0.006 0.000 0.236 124 N C -1.930 173.625 175.510 0.075 0.000 1.296 124 N CA -0.608 52.492 53.050 0.082 0.000 0.896 124 N CB 0.357 38.910 38.487 0.110 0.000 1.127 124 N HN 0.377 nan 8.380 nan 0.000 0.442 125 P HA 0.035 nan 4.420 nan 0.000 0.245 125 P C 0.049 177.380 177.300 0.051 0.000 1.212 125 P CA 0.812 63.938 63.100 0.042 0.000 0.774 125 P CB 0.469 32.186 31.700 0.029 0.000 0.999 126 E N -0.513 119.746 120.200 0.097 0.000 2.460 126 E HA 0.011 4.365 4.350 0.006 0.000 0.200 126 E C 1.512 178.257 176.600 0.241 0.000 1.011 126 E CA 0.794 57.278 56.400 0.141 0.000 0.912 126 E CB -0.348 29.454 29.700 0.171 0.000 0.953 126 E HN 0.420 nan 8.360 nan 0.000 0.494 127 D N 0.764 121.292 120.400 0.213 0.000 2.347 127 D HA 0.073 4.717 4.640 0.006 0.000 0.213 127 D C 2.120 178.460 176.300 0.066 0.000 0.985 127 D CA 0.262 54.373 54.000 0.185 0.000 0.879 127 D CB -0.228 40.644 40.800 0.120 0.000 0.919 127 D HN 0.009 nan 8.370 nan 0.000 0.526 128 L N -0.280 120.957 121.223 0.023 0.000 2.023 128 L HA 0.009 4.353 4.340 0.006 0.000 0.205 128 L C -0.162 176.650 176.870 -0.096 0.000 1.073 128 L CA 1.208 56.031 54.840 -0.027 0.000 0.745 128 L CB -1.240 40.808 42.059 -0.019 0.000 0.900 128 L HN 0.130 nan 8.230 nan 0.000 0.435 129 P HA -0.194 nan 4.420 nan 0.000 0.217 129 P C 0.349 177.401 177.300 -0.412 0.000 1.148 129 P CA 1.692 64.587 63.100 -0.342 0.000 0.834 129 P CB -0.170 31.218 31.700 -0.520 0.000 0.783 130 H N -2.704 116.337 119.070 -0.047 0.000 2.472 130 H HA 0.541 5.101 4.556 0.006 0.000 0.287 130 H C 0.573 175.828 175.328 -0.122 0.000 1.112 130 H CA -0.231 55.757 56.048 -0.100 0.000 1.021 130 H CB -0.313 29.341 29.762 -0.179 0.000 1.635 130 H HN -0.049 nan 8.280 nan 0.000 0.559 131 L N 0.839 122.048 121.223 -0.023 0.000 2.460 131 L HA 0.402 4.745 4.340 0.006 0.000 0.275 131 L C 0.007 176.857 176.870 -0.032 0.000 1.448 131 L CA -0.791 54.029 54.840 -0.035 0.000 0.679 131 L CB -0.225 41.810 42.059 -0.039 0.000 0.945 131 L HN 0.346 nan 8.230 nan 0.000 0.517 132 E N -0.778 119.403 120.200 -0.032 0.000 2.812 132 E HA 0.679 5.032 4.350 0.006 0.000 0.211 132 E C 0.410 176.996 176.600 -0.023 0.000 0.986 132 E CA 0.444 56.828 56.400 -0.027 0.000 1.119 132 E CB 0.553 30.235 29.700 -0.030 0.000 1.046 132 E HN 1.039 nan 8.360 nan 0.000 0.474 136 R N 0.508 121.000 120.500 -0.013 0.000 2.235 136 R HA 0.395 4.739 4.340 0.006 0.000 0.213 136 R C 1.220 177.514 176.300 -0.010 0.000 1.059 136 R CA 2.116 58.209 56.100 -0.011 0.000 0.997 136 R CB -1.588 28.705 30.300 -0.011 0.000 0.884 136 R HN 1.299 nan 8.270 nan 0.000 0.462 137 E N 0.361 120.555 120.200 -0.010 0.000 2.364 137 E HA 0.485 4.839 4.350 0.006 0.000 0.270 137 E C 0.705 177.300 176.600 -0.008 0.000 1.398 137 E CA 0.232 56.627 56.400 -0.009 0.000 1.721 137 E CB -1.441 28.253 29.700 -0.010 0.000 1.525 137 E HN 1.412 nan 8.360 nan 0.000 0.446 138 R N -1.235 119.261 120.500 -0.007 0.000 3.146 138 R HA -0.051 4.293 4.340 0.006 0.000 0.250 138 R C 1.104 177.400 176.300 -0.007 0.000 0.912 138 R CA 1.977 58.073 56.100 -0.006 0.000 0.633 138 R CB -2.828 27.469 30.300 -0.005 0.000 1.180 138 R HN 1.726 nan 8.270 nan 0.000 0.464 139 G N -1.914 106.881 108.800 -0.007 0.000 2.892 139 G HA2 0.590 4.554 3.960 0.006 0.000 0.184 139 G HA3 0.590 4.554 3.960 0.006 0.000 0.184 139 G C 0.608 175.504 174.900 -0.007 0.000 1.238 139 G CA 0.690 45.786 45.100 -0.007 0.000 0.722 139 G HN 2.037 nan 8.290 nan 0.000 0.777 140 V N -0.206 119.702 119.914 -0.009 0.000 3.337 140 V HA 0.301 4.425 4.120 0.006 0.000 0.480 140 V C -0.113 175.976 176.094 -0.008 0.000 0.682 140 V CA 0.943 63.237 62.300 -0.009 0.000 2.024 140 V CB -0.737 31.082 31.823 -0.007 0.000 2.475 140 V HN 1.514 nan 8.190 nan 0.000 0.501 141 E N 5.580 125.774 120.200 -0.009 0.000 2.302 141 E HA 0.871 5.225 4.350 0.006 0.000 0.255 141 E C -0.443 176.154 176.600 -0.004 0.000 1.099 141 E CA -0.119 56.276 56.400 -0.007 0.000 0.929 141 E CB 1.302 30.996 29.700 -0.011 0.000 1.203 141 E HN 0.923 nan 8.360 nan 0.000 0.459 146 P HA 0.294 nan 4.420 nan 0.000 0.257 146 P C -0.095 177.217 177.300 0.021 0.000 1.281 146 P CA 0.602 63.713 63.100 0.019 0.000 0.826 146 P CB 0.498 32.209 31.700 0.019 0.000 1.237 147 A N -1.385 121.451 122.820 0.026 0.000 2.648 147 A HA -0.113 4.211 4.320 0.006 0.000 0.297 147 A C 1.446 179.049 177.584 0.032 0.000 1.467 147 A CA 0.662 52.715 52.037 0.026 0.000 0.731 147 A CB -2.110 16.900 19.000 0.016 0.000 1.085 147 A HN 0.383 nan 8.150 nan 0.000 0.437 148 L N -0.256 120.994 121.223 0.045 0.000 2.456 148 L HA 0.097 4.441 4.340 0.006 0.000 0.224 148 L C 2.299 179.208 176.870 0.065 0.000 1.148 148 L CA 2.670 57.543 54.840 0.055 0.000 0.825 148 L CB -1.234 40.865 42.059 0.067 0.000 0.937 148 L HN 1.181 nan 8.230 nan 0.000 0.450 149 R N -1.932 118.604 120.500 0.059 0.000 2.632 149 R HA -0.213 4.131 4.340 0.006 0.000 0.149 149 R C 0.413 176.759 176.300 0.076 0.000 0.895 149 R CA 2.153 58.278 56.100 0.042 0.000 1.623 149 R CB -1.686 28.624 30.300 0.017 0.000 0.572 149 R HN 0.531 nan 8.270 nan 0.000 0.671 150 L N -0.170 121.112 121.223 0.099 0.000 2.669 150 L HA 0.554 4.898 4.340 0.006 0.000 0.273 150 L C 0.402 177.396 176.870 0.206 0.000 1.441 150 L CA 0.659 55.609 54.840 0.183 0.000 0.745 150 L CB 0.615 42.703 42.059 0.048 0.000 1.044 150 L HN 0.707 nan 8.230 nan 0.000 0.523 151 G N -0.560 108.349 108.800 0.181 0.000 2.550 151 G HA2 0.636 4.600 3.960 0.006 0.000 0.293 151 G HA3 0.636 4.600 3.960 0.006 0.000 0.293 151 G C -1.942 173.005 174.900 0.079 0.000 1.402 151 G CA -0.446 44.721 45.100 0.112 0.000 0.784 151 G HN -0.198 nan 8.290 nan 0.000 0.482 152 V N -0.039 119.902 119.914 0.046 0.000 2.610 152 V HA 0.752 4.876 4.120 0.006 0.000 0.298 152 V C 0.543 176.648 176.094 0.019 0.000 1.067 152 V CA -0.421 61.895 62.300 0.026 0.000 0.894 152 V CB 0.788 32.613 31.823 0.004 0.000 1.015 152 V HN 1.351 nan 8.190 nan 0.000 0.432 153 R N 2.405 122.916 120.500 0.019 0.000 2.615 153 R HA 0.907 5.251 4.340 0.006 0.000 0.270 153 R C 0.107 176.412 176.300 0.009 0.000 1.081 153 R CA 0.239 56.348 56.100 0.014 0.000 1.154 153 R CB 0.854 31.163 30.300 0.015 0.000 1.063 153 R HN 1.709 nan 8.270 nan 0.000 0.519 154 A N 0.192 123.017 122.820 0.007 0.000 2.435 154 A HA 0.687 5.011 4.320 0.006 0.000 0.304 154 A C -1.128 176.458 177.584 0.004 0.000 1.064 154 A CA -0.523 51.516 52.037 0.004 0.000 0.727 154 A CB 2.031 21.032 19.000 0.002 0.000 1.284 154 A HN 0.959 nan 8.150 nan 0.000 0.415 155 V N 1.954 121.870 119.914 0.003 0.000 2.350 155 V HA 0.474 4.598 4.120 0.006 0.000 0.285 155 V C 1.273 177.368 176.094 0.002 0.000 1.014 155 V CA 0.282 62.584 62.300 0.003 0.000 0.831 155 V CB 0.955 32.780 31.823 0.003 0.000 1.000 155 V HN 1.196 nan 8.190 nan 0.000 0.433 156 G N 3.019 111.821 108.800 0.002 0.000 2.448 156 G HA2 0.386 4.350 3.960 0.006 0.000 0.218 156 G HA3 0.386 4.350 3.960 0.006 0.000 0.218 156 G C 0.462 175.362 174.900 0.001 0.000 1.135 156 G CA 1.114 46.215 45.100 0.001 0.000 0.784 156 G HN 1.072 nan 8.290 nan 0.000 0.543 157 A N -2.414 120.407 122.820 0.001 0.000 2.809 157 A HA 0.688 5.011 4.320 0.006 0.000 0.310 157 A C 1.035 178.620 177.584 0.001 0.000 1.138 157 A CA 0.956 52.993 52.037 0.001 0.000 0.610 157 A CB -0.694 18.306 19.000 0.001 0.000 1.432 157 A HN 0.426 nan 8.150 nan 0.000 0.597 158 E N -0.391 119.810 120.200 0.001 0.000 2.106 158 E HA 0.185 4.538 4.350 0.006 0.000 0.192 158 E C 1.451 178.052 176.600 0.002 0.000 0.984 158 E CA 1.227 57.628 56.400 0.001 0.000 0.806 158 E CB -0.782 28.919 29.700 0.001 0.000 0.750 158 E HN 2.017 nan 8.360 nan 0.000 0.458 159 G N 0.730 109.531 108.800 0.002 0.000 3.008 159 G HA2 0.264 4.227 3.960 0.006 0.000 0.272 159 G HA3 0.264 4.227 3.960 0.006 0.000 0.272 159 G C 0.772 175.674 174.900 0.003 0.000 0.764 159 G CA 0.323 45.424 45.100 0.002 0.000 2.029 159 G HN 0.441 nan 8.290 nan 0.000 0.587 160 K N 0.311 120.712 120.400 0.003 0.000 2.635 160 K HA -0.392 3.932 4.320 0.006 0.000 0.203 160 K C 2.226 178.828 176.600 0.004 0.000 0.873 160 K CA 2.697 58.986 56.287 0.004 0.000 0.919 160 K CB -0.458 32.044 32.500 0.004 0.000 1.309 160 K HN 0.559 nan 8.250 nan 0.000 0.542 161 T N -2.465 112.092 114.554 0.004 0.000 12.788 161 T HA -0.285 4.068 4.350 0.006 0.000 0.415 161 T C -0.734 173.969 174.700 0.005 0.000 1.469 161 T CA 1.413 63.516 62.100 0.004 0.000 2.411 161 T CB -0.847 68.023 68.868 0.004 0.000 2.796 161 T HN 0.471 nan 8.240 nan 0.000 0.707 162 Q N -0.075 119.729 119.800 0.006 0.000 2.389 162 Q HA -0.074 4.270 4.340 0.006 0.000 0.320 162 Q C -1.106 174.899 176.000 0.008 0.000 1.284 162 Q CA 0.586 56.394 55.803 0.007 0.000 0.829 162 Q CB -1.556 27.187 28.738 0.008 0.000 0.948 162 Q HN 0.755 nan 8.270 nan 0.000 0.310 163 V N 1.333 121.251 119.914 0.008 0.000 2.443 163 V HA 0.463 4.587 4.120 0.006 0.000 0.293 163 V C -0.211 175.889 176.094 0.011 0.000 1.021 163 V CA -0.371 61.934 62.300 0.009 0.000 0.848 163 V CB 2.104 33.931 31.823 0.007 0.000 0.998 163 V HN 0.451 nan 8.190 nan 0.000 0.424 164 E N 4.570 124.778 120.200 0.013 0.000 2.191 164 E HA 0.372 4.726 4.350 0.006 0.000 0.263 164 E C -0.837 175.775 176.600 0.020 0.000 0.881 164 E CA -0.653 55.757 56.400 0.017 0.000 0.757 164 E CB 1.898 31.609 29.700 0.019 0.000 1.147 164 E HN 0.800 nan 8.360 nan 0.000 0.414 165 N N 3.071 121.784 118.700 0.021 0.000 2.626 165 N HA 0.263 5.007 4.740 0.006 0.000 0.242 165 N C -1.314 174.218 175.510 0.037 0.000 1.005 165 N CA -0.076 52.989 53.050 0.025 0.000 0.905 165 N CB 1.235 39.733 38.487 0.018 0.000 1.128 165 N HN 0.366 nan 8.380 nan 0.000 0.512 166 S N 1.726 117.451 115.700 0.042 0.000 2.532 166 S HA 0.302 4.776 4.470 0.006 0.000 0.301 166 S C 1.417 176.051 174.600 0.055 0.000 1.083 166 S CA -0.824 57.409 58.200 0.054 0.000 1.025 166 S CB 1.237 64.464 63.200 0.045 0.000 1.056 166 S HN 0.357 nan 8.310 nan 0.000 0.494 167 L N 3.262 124.527 121.223 0.070 0.000 2.072 167 L HA 0.167 4.511 4.340 0.006 0.000 0.205 167 L C 1.983 178.875 176.870 0.037 0.000 1.079 167 L CA 0.802 55.679 54.840 0.062 0.000 0.752 167 L CB -2.072 40.035 42.059 0.080 0.000 0.906 167 L HN 0.711 nan 8.230 nan 0.000 0.436 168 L N 1.149 122.387 121.223 0.026 0.000 1.994 168 L HA 0.007 4.351 4.340 0.006 0.000 0.208 168 L C 3.241 180.120 176.870 0.016 0.000 1.071 168 L CA 2.433 57.277 54.840 0.007 0.000 0.745 168 L CB -2.234 39.824 42.059 -0.003 0.000 0.892 168 L HN 0.459 nan 8.230 nan 0.000 0.431 169 A N -0.656 122.178 122.820 0.024 0.000 1.940 169 A HA -0.147 4.177 4.320 0.006 0.000 0.219 169 A C 1.807 179.412 177.584 0.036 0.000 1.176 169 A CA 0.905 52.959 52.037 0.028 0.000 0.631 169 A CB -0.280 18.736 19.000 0.028 0.000 0.814 169 A HN 0.291 nan 8.150 nan 0.000 0.446 173 R N 1.017 121.569 120.500 0.087 0.000 4.496 173 R HA 0.617 4.961 4.340 0.006 0.000 0.211 173 R C 0.425 176.775 176.300 0.083 0.000 1.738 173 R CA 0.548 56.693 56.100 0.075 0.000 1.528 173 R CB 0.348 30.680 30.300 0.052 0.000 1.414 173 R HN 0.187 nan 8.270 nan 0.000 0.812 174 A N -0.279 122.612 122.820 0.117 0.000 1.475 174 A HA -0.067 4.257 4.320 0.006 0.000 0.201 174 A C 0.977 178.649 177.584 0.148 0.000 1.981 174 A CA -0.526 51.580 52.037 0.114 0.000 1.612 174 A CB -0.878 18.195 19.000 0.121 0.000 1.532 174 A HN 0.601 nan 8.150 nan 0.000 0.294 175 W N 1.558 122.865 121.300 0.013 0.000 2.480 175 W HA -0.094 4.568 4.660 0.003 0.000 0.257 175 W C 0.902 177.433 176.519 0.019 0.000 1.235 175 W CA 2.332 59.687 57.345 0.016 0.000 1.218 175 W CB 0.215 29.683 29.460 0.015 0.000 1.131 175 W HN 0.509 nan 8.180 nan 0.000 0.606 176 D N -0.623 119.830 120.400 0.089 0.000 2.422 176 D HA 0.149 4.793 4.640 0.006 0.000 0.218 176 D C 1.236 177.523 176.300 -0.021 0.000 1.047 176 D CA 0.524 54.528 54.000 0.008 0.000 0.885 176 D CB 0.013 40.849 40.800 0.060 0.000 1.035 176 D HN -0.097 nan 8.370 nan 0.000 0.502 180 S N 3.149 118.781 115.700 -0.113 0.000 2.345 180 S HA 0.098 4.572 4.470 0.006 0.000 0.219 180 S C 1.890 176.464 174.600 -0.043 0.000 1.031 180 S CA 0.809 58.977 58.200 -0.054 0.000 0.984 180 S CB -0.621 62.558 63.200 -0.035 0.000 0.874 180 S HN 0.339 nan 8.310 nan 0.000 0.451 181 K N 1.039 121.405 120.400 -0.057 0.000 2.089 181 K HA -0.068 4.255 4.320 0.006 0.000 0.210 181 K C 2.278 178.843 176.600 -0.058 0.000 1.048 181 K CA 1.428 57.688 56.287 -0.045 0.000 0.926 181 K CB -1.273 31.201 32.500 -0.043 0.000 0.714 181 K HN 0.380 nan 8.250 nan 0.000 0.448 182 V N 1.237 121.090 119.914 -0.102 0.000 2.358 182 V HA -0.198 3.926 4.120 0.006 0.000 0.246 182 V C 2.255 178.278 176.094 -0.118 0.000 1.047 182 V CA 2.081 64.306 62.300 -0.125 0.000 1.035 182 V CB -0.423 31.279 31.823 -0.201 0.000 0.658 182 V HN 0.336 nan 8.190 nan 0.000 0.452 183 A N -0.951 121.847 122.820 -0.037 0.000 1.902 183 A HA -0.271 4.053 4.320 0.006 0.000 0.217 183 A C 2.255 179.937 177.584 0.163 0.000 1.181 183 A CA 1.955 54.096 52.037 0.173 0.000 0.623 183 A CB -0.759 18.431 19.000 0.317 0.000 0.818 183 A HN 0.664 nan 8.150 nan 0.000 0.443 184 Q N -0.485 119.361 119.800 0.076 0.000 2.152 184 Q HA -0.204 4.140 4.340 0.006 0.000 0.206 184 Q C 2.129 178.138 176.000 0.015 0.000 0.985 184 Q CA 1.780 57.617 55.803 0.057 0.000 0.863 184 Q CB -0.279 28.471 28.738 0.021 0.000 0.904 184 Q HN 0.622 nan 8.270 nan 0.000 0.422 185 A N 0.140 122.936 122.820 -0.039 0.000 1.970 185 A HA -0.031 4.293 4.320 0.006 0.000 0.216 185 A C 1.999 179.496 177.584 -0.145 0.000 1.170 185 A CA 0.490 52.483 52.037 -0.074 0.000 0.645 185 A CB -0.295 18.659 19.000 -0.077 0.000 0.816 185 A HN 0.382 nan 8.150 nan 0.000 0.447 186 L N -2.183 118.880 121.223 -0.268 0.000 2.023 186 L HA -0.104 4.240 4.340 0.006 0.000 0.205 186 L C 2.633 179.195 176.870 -0.514 0.000 1.073 186 L CA 1.085 55.577 54.840 -0.582 0.000 0.745 186 L CB -0.255 41.065 42.059 -1.231 0.000 0.900 186 L HN 0.602 nan 8.230 nan 0.000 0.435 187 W N -0.853 120.441 121.300 -0.009 0.000 3.127 187 W HA 0.274 4.934 4.660 0.001 0.000 0.248 187 W C 1.302 177.815 176.519 -0.009 0.000 1.058 187 W CA 0.371 57.711 57.345 -0.007 0.000 1.783 187 W CB -0.906 28.548 29.460 -0.009 0.000 1.030 187 W HN -0.032 nan 8.180 nan 0.000 0.653 188 G N 0.000 108.941 108.800 0.236 0.000 5.446 188 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 188 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 188 G CA 0.000 45.178 45.100 0.129 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925