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 2rhb_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSLENVAYNV VNKGHFDGHA GEAPVSIINN AVYTKVDGID VEIFENKTTL DATA SEQUENCE PVNVAFELWA KRNIKPVPEI KILNNLGVDI AANTVIWDYK REAPAHVSTI DATA SEQUENCE GVCTMTDIAK KPTESACSSL TVLFDGRVEG QVDLFRNARN GVLITEGSVK DATA SEQUENCE GLTPSKGPAQ ASVNGVTLIG ESVKTQFNYF KKVDGIIQQL PETYFTQSRD DATA SEQUENCE LEDFKPRSQM ETDFLELAMD EFIQRYKLEG YAFEAIVYGD FSHGQLGGLH DATA SEQUENCE LMIGLAKRSQ DSPLKLEDFI PMDSTVKNYF ITDAQTGSSK CVCSVIDLLL DATA SEQUENCE DDFVEIIKSQ DLSVISKVVK VTIDYAEISF MLWCKDGHVE TFYPK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.617 32.600 0.028 0.000 1.302 1 S N -1.007 114.694 115.700 0.001 0.000 2.586 1 S HA 0.329 4.799 4.470 0.000 0.000 0.277 1 S C 0.032 174.669 174.600 0.061 0.000 1.131 1 S CA -0.948 57.269 58.200 0.028 0.000 0.848 1 S CB 0.953 64.178 63.200 0.041 0.000 1.091 1 S HN 0.222 nan 8.310 nan 0.000 0.453 2 L N 0.931 122.207 121.223 0.089 0.000 1.978 2 L HA -0.179 4.161 4.340 0.000 0.000 0.218 2 L C 2.333 179.330 176.870 0.211 0.000 1.075 2 L CA 2.343 57.282 54.840 0.166 0.000 0.767 2 L CB -0.589 41.551 42.059 0.135 0.000 0.890 2 L HN 0.963 nan 8.230 nan 0.000 0.434 3 E N -0.240 120.051 120.200 0.152 0.000 2.204 3 E HA -0.231 4.120 4.350 0.000 0.000 0.195 3 E C 1.701 178.417 176.600 0.193 0.000 0.990 3 E CA 1.303 57.800 56.400 0.161 0.000 0.821 3 E CB -0.195 29.569 29.700 0.108 0.000 0.750 3 E HN 0.494 nan 8.360 nan 0.000 0.477 4 N N -0.329 118.471 118.700 0.166 0.000 2.109 4 N HA -0.120 4.621 4.740 0.000 0.000 0.188 4 N C 1.527 177.207 175.510 0.282 0.000 1.034 4 N CA 1.188 54.354 53.050 0.193 0.000 0.846 4 N CB -0.110 38.468 38.487 0.151 0.000 1.010 4 N HN -0.013 nan 8.380 nan 0.000 0.425 5 V N 1.105 121.149 119.914 0.217 0.000 2.282 5 V HA -0.275 3.846 4.120 0.000 0.000 0.249 5 V C 2.465 178.667 176.094 0.181 0.000 1.057 5 V CA 2.023 64.398 62.300 0.124 0.000 1.032 5 V CB -1.384 30.340 31.823 -0.165 0.000 0.645 5 V HN 0.506 nan 8.190 nan 0.000 0.447 6 A N -0.795 122.266 122.820 0.402 0.000 1.873 6 A HA -0.320 4.000 4.320 0.000 0.000 0.218 6 A C 2.168 179.928 177.584 0.294 0.000 1.193 6 A CA 2.400 54.724 52.037 0.477 0.000 0.629 6 A CB -0.936 18.293 19.000 0.380 0.000 0.826 6 A HN 0.667 nan 8.150 nan 0.000 0.447 7 Y N 1.359 121.748 120.300 0.148 0.000 2.081 7 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 7 Y C 2.399 178.323 175.900 0.040 0.000 1.163 7 Y CA 2.311 60.463 58.100 0.087 0.000 1.135 7 Y CB -0.411 38.092 38.460 0.072 0.000 0.970 7 Y HN 0.386 nan 8.280 nan 0.000 0.498 8 N N -0.216 118.592 118.700 0.180 0.000 2.061 8 N HA -0.220 4.520 4.740 0.000 0.000 0.193 8 N C 1.884 177.325 175.510 -0.116 0.000 1.030 8 N CA 1.972 55.003 53.050 -0.032 0.000 0.856 8 N CB -0.426 38.035 38.487 -0.043 0.000 1.023 8 N HN 0.295 nan 8.380 nan 0.000 0.424 9 V N 1.626 121.524 119.914 -0.026 0.000 2.255 9 V HA -0.198 3.922 4.120 0.000 0.000 0.247 9 V C 2.579 178.679 176.094 0.011 0.000 1.051 9 V CA 1.858 64.157 62.300 -0.002 0.000 1.018 9 V CB -0.626 31.288 31.823 0.153 0.000 0.641 9 V HN 0.289 nan 8.190 nan 0.000 0.445 10 V N -1.633 118.281 119.914 0.000 0.000 2.591 10 V HA -0.036 4.084 4.120 0.000 0.000 0.249 10 V C 1.789 177.803 176.094 -0.133 0.000 1.053 10 V CA 2.082 64.364 62.300 -0.031 0.000 1.068 10 V CB -0.692 31.127 31.823 -0.007 0.000 0.689 10 V HN 0.555 nan 8.190 nan 0.000 0.462 11 N N 0.399 118.934 118.700 -0.274 0.000 2.388 11 N HA 0.123 4.863 4.740 0.000 0.000 0.176 11 N C 1.105 176.460 175.510 -0.259 0.000 1.062 11 N CA 0.583 53.427 53.050 -0.343 0.000 0.895 11 N CB 0.561 38.636 38.487 -0.686 0.000 1.018 11 N HN 0.458 nan 8.380 nan 0.000 0.456 12 K N -0.906 119.360 120.400 -0.224 0.000 2.520 12 K HA 0.293 4.613 4.320 0.000 0.000 0.206 12 K C 0.671 177.266 176.600 -0.008 0.000 1.122 12 K CA 0.271 56.457 56.287 -0.168 0.000 1.045 12 K CB 1.149 33.470 32.500 -0.298 0.000 0.932 12 K HN 0.077 nan 8.250 nan 0.000 0.571 13 G N 1.613 110.403 108.800 -0.016 0.000 2.234 13 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 13 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 13 G C 0.004 174.927 174.900 0.039 0.000 0.987 13 G CA 0.942 46.057 45.100 0.026 0.000 0.625 13 G HN 0.540 nan 8.290 nan 0.000 0.532 14 H N -2.356 116.580 119.070 -0.223 0.000 2.849 14 H HA 0.465 5.022 4.556 0.000 0.000 0.271 14 H C -1.119 174.091 175.328 -0.196 0.000 1.461 14 H CA -1.297 54.565 56.048 -0.309 0.000 1.146 14 H CB -0.035 29.530 29.762 -0.328 0.000 1.834 14 H HN 0.465 nan 8.280 nan 0.000 0.555 15 F N 1.729 121.323 119.950 -0.593 0.000 2.506 15 F HA 0.227 4.754 4.527 0.000 0.000 0.371 15 F C 0.674 176.075 175.800 -0.664 0.000 1.078 15 F CA 0.291 57.981 58.000 -0.515 0.000 1.195 15 F CB 0.461 39.248 39.000 -0.354 0.000 1.099 15 F HN 0.665 nan 8.300 nan 0.000 0.548 16 D N 2.875 122.613 120.400 -1.104 0.000 2.441 16 D HA 0.175 4.816 4.640 0.000 0.000 0.210 16 D C 1.382 177.308 176.300 -0.623 0.000 1.102 16 D CA 0.975 54.541 54.000 -0.724 0.000 0.840 16 D CB 0.346 40.860 40.800 -0.477 0.000 0.990 16 D HN 0.826 nan 8.370 nan 0.000 0.505 17 G N 0.540 108.574 108.800 -1.278 0.000 2.143 17 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 17 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 17 G C -0.058 174.637 174.900 -0.342 0.000 0.991 17 G CA 0.108 44.780 45.100 -0.714 0.000 0.689 17 G HN 0.444 nan 8.290 nan 0.000 0.522 18 H N 0.561 119.371 119.070 -0.433 0.000 2.582 18 H HA 0.637 5.193 4.556 0.000 0.000 0.345 18 H C 0.882 176.134 175.328 -0.126 0.000 1.104 18 H CA 0.827 56.769 56.048 -0.178 0.000 1.390 18 H CB 1.290 31.021 29.762 -0.051 0.000 1.461 18 H HN 0.578 nan 8.280 nan 0.000 0.551 19 A N 2.140 124.900 122.820 -0.099 0.000 2.340 19 A HA 0.630 4.951 4.320 0.000 0.000 0.268 19 A C 0.495 177.858 177.584 -0.368 0.000 1.100 19 A CA 0.484 52.428 52.037 -0.155 0.000 0.803 19 A CB 0.010 18.922 19.000 -0.148 0.000 1.043 19 A HN 0.978 nan 8.150 nan 0.000 0.488 20 G N 0.414 108.926 108.800 -0.480 0.000 2.339 20 G HA2 0.431 4.391 3.960 0.000 0.000 0.381 20 G HA3 0.431 4.391 3.960 0.000 0.000 0.381 20 G C -1.388 173.164 174.900 -0.580 0.000 1.400 20 G CA -0.702 43.823 45.100 -0.959 0.000 1.002 20 G HN 0.866 nan 8.290 nan 0.000 0.633 21 E N -1.030 118.963 120.200 -0.344 0.000 2.321 21 E HA 0.675 5.025 4.350 0.000 0.000 0.278 21 E C -0.198 176.520 176.600 0.197 0.000 0.902 21 E CA -0.294 56.126 56.400 0.033 0.000 0.758 21 E CB 2.222 31.927 29.700 0.008 0.000 1.213 21 E HN 1.245 nan 8.360 nan 0.000 0.426 22 A N 3.163 126.130 122.820 0.245 0.000 2.365 22 A HA 0.752 5.072 4.320 0.000 0.000 0.318 22 A C -2.519 175.149 177.584 0.140 0.000 1.091 22 A CA -1.739 50.420 52.037 0.204 0.000 0.763 22 A CB 0.769 19.898 19.000 0.214 0.000 1.248 22 A HN 0.376 nan 8.150 nan 0.000 0.442 23 P HA 0.280 nan 4.420 nan 0.000 0.268 23 P C -0.688 176.660 177.300 0.080 0.000 1.205 23 P CA 0.189 63.337 63.100 0.080 0.000 0.771 23 P CB 0.964 32.702 31.700 0.064 0.000 0.858 24 V N 2.351 122.306 119.914 0.067 0.000 2.709 24 V HA 0.346 4.466 4.120 0.000 0.000 0.308 24 V C -0.073 176.050 176.094 0.049 0.000 1.062 24 V CA -0.401 61.932 62.300 0.056 0.000 0.901 24 V CB 2.285 34.133 31.823 0.041 0.000 1.003 24 V HN 0.549 nan 8.190 nan 0.000 0.425 25 S N 4.799 120.541 115.700 0.070 0.000 2.530 25 S HA 0.671 5.142 4.470 0.000 0.000 0.322 25 S C -0.674 173.998 174.600 0.118 0.000 1.085 25 S CA -0.418 57.824 58.200 0.069 0.000 1.096 25 S CB 0.514 63.738 63.200 0.039 0.000 0.988 25 S HN 0.519 nan 8.310 nan 0.000 0.466 26 I N 5.721 126.334 120.570 0.072 0.000 2.321 26 I HA 0.575 4.745 4.170 0.000 0.000 0.291 26 I C -0.269 175.897 176.117 0.082 0.000 0.998 26 I CA -0.372 60.979 61.300 0.086 0.000 1.227 26 I CB 1.101 39.129 38.000 0.047 0.000 1.368 26 I HN 0.539 nan 8.210 nan 0.000 0.466 27 I N 6.244 126.896 120.570 0.138 0.000 2.828 27 I HA 0.260 4.430 4.170 0.000 0.000 0.295 27 I C -0.821 175.384 176.117 0.147 0.000 1.459 27 I CA -0.356 61.000 61.300 0.094 0.000 1.015 27 I CB 1.771 39.769 38.000 -0.003 0.000 1.345 27 I HN 0.640 nan 8.210 nan 0.000 0.449 28 N N 4.605 123.354 118.700 0.081 0.000 2.727 28 N HA -0.238 4.503 4.740 0.000 0.000 0.249 28 N C 0.172 175.713 175.510 0.051 0.000 1.048 28 N CA 1.350 54.441 53.050 0.068 0.000 0.714 28 N CB -1.385 37.155 38.487 0.088 0.000 0.959 28 N HN 0.805 nan 8.380 nan 0.000 0.544 29 N N -1.815 116.912 118.700 0.044 0.000 2.721 29 N HA -0.237 4.503 4.740 0.000 0.000 0.249 29 N C -0.466 175.039 175.510 -0.009 0.000 1.072 29 N CA 1.311 54.376 53.050 0.025 0.000 0.710 29 N CB -1.007 37.482 38.487 0.003 0.000 0.993 29 N HN 0.804 nan 8.380 nan 0.000 0.547 30 A N -1.513 121.316 122.820 0.014 0.000 2.532 30 A HA 0.796 5.117 4.320 0.000 0.000 0.290 30 A C -0.622 176.919 177.584 -0.072 0.000 1.143 30 A CA -0.402 51.577 52.037 -0.096 0.000 0.728 30 A CB 1.896 20.761 19.000 -0.225 0.000 1.317 30 A HN 0.162 nan 8.150 nan 0.000 0.414 31 V N 0.816 120.594 119.914 -0.227 0.000 2.459 31 V HA 0.526 4.646 4.120 0.000 0.000 0.295 31 V C -1.258 174.619 176.094 -0.362 0.000 1.029 31 V CA -0.262 61.876 62.300 -0.271 0.000 0.874 31 V CB 0.736 32.185 31.823 -0.624 0.000 0.985 31 V HN 0.746 nan 8.190 nan 0.000 0.438 32 Y N 1.578 121.817 120.300 -0.101 0.000 2.485 32 Y HA 0.685 5.236 4.550 0.001 0.000 0.345 32 Y C 0.417 176.295 175.900 -0.035 0.000 0.998 32 Y CA -0.650 57.421 58.100 -0.050 0.000 1.059 32 Y CB 2.455 40.897 38.460 -0.031 0.000 1.234 32 Y HN 0.559 nan 8.280 nan 0.000 0.461 33 T N 1.708 116.351 114.554 0.148 0.000 2.907 33 T HA 0.391 4.742 4.350 0.000 0.000 0.292 33 T C -1.228 173.535 174.700 0.104 0.000 1.043 33 T CA -0.937 61.228 62.100 0.109 0.000 1.003 33 T CB 0.943 69.868 68.868 0.095 0.000 1.084 33 T HN 0.566 nan 8.240 nan 0.000 0.483 34 K N 2.720 123.168 120.400 0.080 0.000 2.276 34 K HA 0.623 4.943 4.320 0.000 0.000 0.285 34 K C -1.171 175.463 176.600 0.057 0.000 1.062 34 K CA -0.442 55.883 56.287 0.062 0.000 0.918 34 K CB 0.874 33.402 32.500 0.047 0.000 1.055 34 K HN 0.362 nan 8.250 nan 0.000 0.477 35 V N 4.295 124.240 119.914 0.052 0.000 2.656 35 V HA 0.142 4.263 4.120 0.000 0.000 0.307 35 V C -0.783 175.332 176.094 0.035 0.000 1.051 35 V CA -0.403 61.922 62.300 0.042 0.000 0.893 35 V CB 1.681 33.529 31.823 0.041 0.000 0.999 35 V HN 0.995 nan 8.190 nan 0.000 0.426 36 D N 4.508 124.925 120.400 0.029 0.000 2.701 36 D HA -0.176 4.464 4.640 0.000 0.000 0.235 36 D C 1.178 177.491 176.300 0.022 0.000 1.155 36 D CA 1.876 55.890 54.000 0.024 0.000 0.649 36 D CB -0.870 39.943 40.800 0.021 0.000 1.050 36 D HN 1.501 nan 8.370 nan 0.000 0.425 37 G N -1.090 107.723 108.800 0.023 0.000 2.196 37 G HA2 -0.292 3.668 3.960 0.000 0.000 0.268 37 G HA3 -0.292 3.668 3.960 0.000 0.000 0.268 37 G C 0.394 175.303 174.900 0.015 0.000 0.975 37 G CA 0.750 45.861 45.100 0.018 0.000 0.648 37 G HN 0.893 nan 8.290 nan 0.000 0.538 38 I N -3.167 117.415 120.570 0.021 0.000 2.740 38 I HA 0.723 4.893 4.170 0.000 0.000 0.303 38 I C -0.808 175.331 176.117 0.037 0.000 1.044 38 I CA -1.966 59.345 61.300 0.019 0.000 1.064 38 I CB 1.623 39.633 38.000 0.017 0.000 1.249 38 I HN -0.145 nan 8.210 nan 0.000 0.433 39 D N 3.654 124.073 120.400 0.032 0.000 2.317 39 D HA 0.272 4.913 4.640 0.000 0.000 0.252 39 D C -0.599 175.806 176.300 0.175 0.000 1.174 39 D CA -0.004 54.048 54.000 0.086 0.000 0.866 39 D CB 2.160 42.947 40.800 -0.021 0.000 1.127 39 D HN 0.478 nan 8.370 nan 0.000 0.467 40 V N 2.518 122.549 119.914 0.194 0.000 2.384 40 V HA 0.156 4.276 4.120 0.000 0.000 0.287 40 V C -0.037 176.137 176.094 0.133 0.000 1.020 40 V CA -0.823 61.574 62.300 0.163 0.000 0.850 40 V CB 1.611 33.487 31.823 0.089 0.000 0.987 40 V HN 0.487 nan 8.190 nan 0.000 0.436 41 E N 4.982 125.195 120.200 0.023 0.000 2.366 41 E HA 0.137 4.487 4.350 0.000 0.000 0.266 41 E C 0.739 177.227 176.600 -0.187 0.000 1.015 41 E CA 0.285 56.450 56.400 -0.392 0.000 0.906 41 E CB 0.801 30.182 29.700 -0.530 0.000 0.979 41 E HN 0.845 nan 8.360 nan 0.000 0.443 42 I N 2.014 122.482 120.570 -0.171 0.000 4.227 42 I HA 0.395 4.565 4.170 0.000 0.000 0.334 42 I C -0.437 175.749 176.117 0.114 0.000 1.341 42 I CA -0.428 60.894 61.300 0.037 0.000 1.123 42 I CB 0.524 38.619 38.000 0.158 0.000 1.097 42 I HN 0.266 nan 8.210 nan 0.000 0.399 43 F N 1.939 121.717 119.950 -0.287 0.000 2.651 43 F HA 0.457 4.985 4.527 0.000 0.000 0.329 43 F C -1.134 174.461 175.800 -0.341 0.000 1.186 43 F CA -0.643 57.144 58.000 -0.355 0.000 1.046 43 F CB 1.549 40.438 39.000 -0.184 0.000 1.296 43 F HN -0.052 nan 8.300 nan 0.000 0.497 44 E N 5.045 124.657 120.200 -0.979 0.000 2.134 44 E HA 0.159 4.509 4.350 0.000 0.000 0.278 44 E C -0.781 175.131 176.600 -1.146 0.000 0.959 44 E CA -0.566 55.361 56.400 -0.788 0.000 0.783 44 E CB 0.926 30.342 29.700 -0.473 0.000 1.095 44 E HN 0.720 nan 8.360 nan 0.000 0.399 45 N N 4.218 122.496 118.700 -0.702 0.000 2.401 45 N HA 0.035 4.775 4.740 0.000 0.000 0.255 45 N C -0.030 175.355 175.510 -0.209 0.000 1.110 45 N CA 0.021 52.839 53.050 -0.387 0.000 0.949 45 N CB 0.388 38.888 38.487 0.021 0.000 1.110 45 N HN 0.343 nan 8.380 nan 0.000 0.490 46 K N 2.128 122.432 120.400 -0.161 0.000 2.537 46 K HA 0.076 4.396 4.320 0.000 0.000 0.206 46 K C 0.264 176.843 176.600 -0.035 0.000 1.041 46 K CA -0.151 56.080 56.287 -0.093 0.000 1.090 46 K CB 0.747 33.180 32.500 -0.112 0.000 0.833 46 K HN 0.595 nan 8.250 nan 0.000 0.493 47 T N -2.054 112.514 114.554 0.025 0.000 2.937 47 T HA 0.155 4.505 4.350 0.000 0.000 0.283 47 T C 1.362 176.085 174.700 0.038 0.000 1.012 47 T CA -0.487 61.636 62.100 0.038 0.000 0.997 47 T CB 1.596 70.536 68.868 0.119 0.000 1.136 47 T HN 0.070 nan 8.240 nan 0.000 0.551 48 T N -0.980 113.592 114.554 0.030 0.000 3.065 48 T HA 0.282 4.632 4.350 0.000 0.000 0.252 48 T C 0.837 175.567 174.700 0.049 0.000 1.099 48 T CA -0.235 61.883 62.100 0.030 0.000 1.063 48 T CB -0.555 68.322 68.868 0.016 0.000 0.948 48 T HN 0.513 nan 8.240 nan 0.000 0.506 49 L N 2.493 123.760 121.223 0.072 0.000 2.417 49 L HA 0.368 4.708 4.340 0.000 0.000 0.268 49 L C -2.045 174.885 176.870 0.100 0.000 1.158 49 L CA -2.444 52.448 54.840 0.086 0.000 0.819 49 L CB -0.214 41.910 42.059 0.108 0.000 1.112 49 L HN -0.047 nan 8.230 nan 0.000 0.458 50 P HA -0.111 nan 4.420 nan 0.000 0.264 50 P C 0.887 178.262 177.300 0.125 0.000 1.179 50 P CA 0.128 63.281 63.100 0.088 0.000 0.763 50 P CB 0.838 32.580 31.700 0.070 0.000 0.806 51 V N 3.185 123.175 119.914 0.128 0.000 2.250 51 V HA -0.325 3.795 4.120 0.000 0.000 0.250 51 V C 2.260 178.480 176.094 0.210 0.000 1.060 51 V CA 2.771 65.180 62.300 0.182 0.000 1.030 51 V CB -1.066 30.836 31.823 0.132 0.000 0.643 51 V HN 0.733 nan 8.190 nan 0.000 0.445 52 N N -0.032 118.754 118.700 0.144 0.000 2.188 52 N HA -0.135 4.605 4.740 0.000 0.000 0.184 52 N C 1.714 177.315 175.510 0.151 0.000 1.018 52 N CA 2.170 55.309 53.050 0.149 0.000 0.858 52 N CB -0.754 37.796 38.487 0.106 0.000 0.989 52 N HN 0.455 nan 8.380 nan 0.000 0.426 53 V N 1.698 121.681 119.914 0.116 0.000 2.307 53 V HA -0.132 3.989 4.120 0.000 0.000 0.245 53 V C 2.958 179.112 176.094 0.099 0.000 1.045 53 V CA 1.789 64.140 62.300 0.085 0.000 1.024 53 V CB -1.153 30.717 31.823 0.079 0.000 0.651 53 V HN 0.513 nan 8.190 nan 0.000 0.449 54 A N -0.263 122.663 122.820 0.175 0.000 1.908 54 A HA -0.256 4.064 4.320 0.000 0.000 0.218 54 A C 2.118 179.695 177.584 -0.012 0.000 1.181 54 A CA 2.062 54.256 52.037 0.262 0.000 0.627 54 A CB -0.763 18.525 19.000 0.480 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.445 55 F N 0.836 120.503 119.950 -0.471 0.000 2.065 55 F HA -0.216 4.312 4.527 0.001 0.000 0.298 55 F C 2.120 177.704 175.800 -0.361 0.000 1.112 55 F CA 2.298 59.789 58.000 -0.848 0.000 1.212 55 F CB -0.717 37.991 39.000 -0.487 0.000 0.975 55 F HN 0.385 nan 8.300 nan 0.000 0.476 56 E N 0.189 120.221 120.200 -0.281 0.000 2.033 56 E HA -0.251 4.099 4.350 0.000 0.000 0.199 56 E C 2.294 178.697 176.600 -0.328 0.000 1.011 56 E CA 2.266 58.456 56.400 -0.351 0.000 0.815 56 E CB -0.470 29.115 29.700 -0.192 0.000 0.755 56 E HN 0.464 nan 8.360 nan 0.000 0.451 57 L N -0.710 120.422 121.223 -0.151 0.000 2.141 57 L HA -0.144 4.196 4.340 0.000 0.000 0.209 57 L C 2.301 179.093 176.870 -0.129 0.000 1.094 57 L CA 0.912 55.723 54.840 -0.049 0.000 0.763 57 L CB -0.473 41.672 42.059 0.144 0.000 0.908 57 L HN 0.391 nan 8.230 nan 0.000 0.437 58 W N 1.315 122.291 121.300 -0.540 0.000 2.355 58 W HA -0.204 4.456 4.660 0.001 0.000 0.309 58 W C 2.526 178.622 176.519 -0.706 0.000 1.206 58 W CA 1.616 58.316 57.345 -1.075 0.000 1.284 58 W CB -0.284 28.505 29.460 -1.117 0.000 1.145 58 W HN 0.078 nan 8.180 nan 0.000 0.502 59 A N 0.473 122.793 122.820 -0.833 0.000 1.933 59 A HA -0.185 4.136 4.320 0.000 0.000 0.218 59 A C 1.883 179.177 177.584 -0.482 0.000 1.175 59 A CA 1.804 53.324 52.037 -0.861 0.000 0.628 59 A CB -0.688 17.878 19.000 -0.723 0.000 0.814 59 A HN 0.378 nan 8.150 nan 0.000 0.444 60 K N -0.125 120.058 120.400 -0.362 0.000 2.522 60 K HA 0.018 4.338 4.320 0.000 0.000 0.194 60 K C 0.685 177.218 176.600 -0.112 0.000 1.026 60 K CA -0.329 55.855 56.287 -0.171 0.000 1.119 60 K CB 0.021 32.406 32.500 -0.193 0.000 0.856 60 K HN 0.431 nan 8.250 nan 0.000 0.513 61 R N 2.451 122.817 120.500 -0.223 0.000 2.502 61 R HA -0.060 4.280 4.340 0.000 0.000 0.292 61 R C -0.477 175.819 176.300 -0.008 0.000 0.998 61 R CA 0.273 56.308 56.100 -0.110 0.000 1.056 61 R CB 0.139 30.250 30.300 -0.315 0.000 0.939 61 R HN 0.038 nan 8.270 nan 0.000 0.411 62 N N 4.640 123.384 118.700 0.074 0.000 2.440 62 N HA -0.085 4.656 4.740 0.000 0.000 0.265 62 N C 0.869 176.425 175.510 0.078 0.000 1.239 62 N CA 0.097 53.194 53.050 0.078 0.000 0.909 62 N CB 0.384 38.924 38.487 0.089 0.000 1.066 62 N HN 0.740 nan 8.380 nan 0.000 0.474 63 I N -0.199 120.390 120.570 0.031 0.000 3.928 63 I HA 0.260 4.430 4.170 0.000 0.000 0.335 63 I C 0.030 176.149 176.117 0.003 0.000 1.325 63 I CA -0.431 60.859 61.300 -0.016 0.000 1.107 63 I CB 0.078 37.980 38.000 -0.164 0.000 1.014 63 I HN 0.118 nan 8.210 nan 0.000 0.400 64 K N 1.867 122.292 120.400 0.041 0.000 2.090 64 K HA 0.477 4.798 4.320 0.000 0.000 0.249 64 K C -2.475 174.184 176.600 0.098 0.000 0.995 64 K CA -1.900 54.422 56.287 0.059 0.000 0.914 64 K CB -0.026 32.515 32.500 0.068 0.000 1.057 64 K HN -0.146 nan 8.250 nan 0.000 0.462 65 P HA -0.080 nan 4.420 nan 0.000 0.260 65 P C -0.946 176.555 177.300 0.335 0.000 1.185 65 P CA 0.024 63.248 63.100 0.207 0.000 0.763 65 P CB 0.282 32.093 31.700 0.186 0.000 0.776 66 V N 2.266 122.338 119.914 0.263 0.000 2.914 66 V HA 0.701 4.821 4.120 0.000 0.000 0.314 66 V C -2.688 173.569 176.094 0.272 0.000 1.084 66 V CA -3.424 58.983 62.300 0.179 0.000 0.963 66 V CB 1.764 33.654 31.823 0.112 0.000 1.025 66 V HN 0.184 nan 8.190 nan 0.000 0.432 67 P HA 0.168 nan 4.420 nan 0.000 0.268 67 P C -0.272 177.157 177.300 0.216 0.000 1.208 67 P CA 0.042 63.326 63.100 0.307 0.000 0.777 67 P CB 0.300 32.174 31.700 0.290 0.000 0.875 68 E N 1.344 121.661 120.200 0.195 0.000 2.384 68 E HA 0.003 4.353 4.350 0.000 0.000 0.266 68 E C 1.226 177.906 176.600 0.134 0.000 1.012 68 E CA -0.041 56.445 56.400 0.143 0.000 0.901 68 E CB 0.317 30.086 29.700 0.115 0.000 0.967 68 E HN 0.405 nan 8.360 nan 0.000 0.435 69 I N 3.367 123.998 120.570 0.102 0.000 2.423 69 I HA -0.341 3.829 4.170 0.000 0.000 0.254 69 I C 2.439 178.600 176.117 0.074 0.000 1.151 69 I CA 1.414 62.755 61.300 0.069 0.000 1.421 69 I CB -0.289 37.714 38.000 0.006 0.000 1.079 69 I HN 0.534 nan 8.210 nan 0.000 0.431 70 K N 0.839 121.286 120.400 0.078 0.000 2.147 70 K HA -0.163 4.157 4.320 0.000 0.000 0.205 70 K C 1.885 178.553 176.600 0.113 0.000 1.049 70 K CA 1.294 57.628 56.287 0.080 0.000 0.936 70 K CB -0.243 32.302 32.500 0.074 0.000 0.722 70 K HN 0.229 nan 8.250 nan 0.000 0.446 71 I N 1.969 122.625 120.570 0.144 0.000 2.286 71 I HA -0.161 4.009 4.170 0.000 0.000 0.245 71 I C 2.448 178.668 176.117 0.173 0.000 1.104 71 I CA 1.035 62.446 61.300 0.185 0.000 1.397 71 I CB -0.966 37.159 38.000 0.208 0.000 1.072 71 I HN 0.168 nan 8.210 nan 0.000 0.417 72 L N 0.616 121.942 121.223 0.172 0.000 2.046 72 L HA -0.215 4.125 4.340 0.000 0.000 0.208 72 L C 2.373 179.329 176.870 0.143 0.000 1.077 72 L CA 1.212 56.155 54.840 0.172 0.000 0.747 72 L CB -0.875 41.308 42.059 0.206 0.000 0.896 72 L HN 0.258 nan 8.230 nan 0.000 0.432 73 N N 0.502 119.276 118.700 0.123 0.000 2.043 73 N HA -0.174 4.567 4.740 0.000 0.000 0.193 73 N C 1.598 177.159 175.510 0.084 0.000 1.037 73 N CA 1.366 54.472 53.050 0.095 0.000 0.851 73 N CB -0.632 37.893 38.487 0.064 0.000 1.027 73 N HN 0.312 nan 8.380 nan 0.000 0.422 74 N N 0.500 119.257 118.700 0.094 0.000 2.348 74 N HA -0.099 4.641 4.740 0.000 0.000 0.185 74 N C 1.146 176.709 175.510 0.087 0.000 1.019 74 N CA 0.384 53.492 53.050 0.096 0.000 0.880 74 N CB -0.145 38.421 38.487 0.132 0.000 0.965 74 N HN 0.160 nan 8.380 nan 0.000 0.437 75 L N -0.566 120.704 121.223 0.079 0.000 2.607 75 L HA 0.296 4.636 4.340 0.000 0.000 0.228 75 L C 1.187 178.086 176.870 0.048 0.000 1.123 75 L CA 0.338 55.200 54.840 0.037 0.000 0.890 75 L CB -0.618 41.447 42.059 0.012 0.000 1.103 75 L HN 0.293 nan 8.230 nan 0.000 0.468 76 G N -0.533 108.303 108.800 0.060 0.000 2.136 76 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 76 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 76 G C 0.365 175.295 174.900 0.049 0.000 0.989 76 G CA 0.243 45.375 45.100 0.053 0.000 0.682 76 G HN 0.114 nan 8.290 nan 0.000 0.522 77 V N 1.480 121.431 119.914 0.061 0.000 2.420 77 V HA 0.112 4.233 4.120 0.000 0.000 0.274 77 V C 1.253 177.327 176.094 -0.033 0.000 1.003 77 V CA 0.839 63.149 62.300 0.016 0.000 1.092 77 V CB 0.771 32.625 31.823 0.052 0.000 1.002 77 V HN 0.328 nan 8.190 nan 0.000 0.473 78 D N 3.575 123.918 120.400 -0.094 0.000 2.271 78 D HA 0.252 4.892 4.640 0.000 0.000 0.206 78 D C 0.432 176.567 176.300 -0.274 0.000 0.967 78 D CA 0.899 54.845 54.000 -0.090 0.000 0.867 78 D CB 1.067 41.843 40.800 -0.040 0.000 0.960 78 D HN 0.533 nan 8.370 nan 0.000 0.509 79 I N -0.965 119.330 120.570 -0.460 0.000 3.149 79 I HA 0.461 4.631 4.170 0.000 0.000 0.310 79 I C -1.943 173.880 176.117 -0.490 0.000 1.343 79 I CA -0.932 60.067 61.300 -0.501 0.000 0.955 79 I CB 2.052 39.922 38.000 -0.216 0.000 1.309 79 I HN -0.173 nan 8.210 nan 0.000 0.478 80 A N 3.346 125.967 122.820 -0.332 0.000 2.365 80 A HA 0.880 5.201 4.320 0.000 0.000 0.318 80 A C -0.744 176.712 177.584 -0.212 0.000 1.091 80 A CA -0.369 51.523 52.037 -0.241 0.000 0.763 80 A CB 1.484 20.433 19.000 -0.084 0.000 1.248 80 A HN 0.890 nan 8.150 nan 0.000 0.442 81 A N 2.299 124.944 122.820 -0.291 0.000 2.376 81 A HA 0.506 4.826 4.320 0.000 0.000 0.298 81 A C 0.455 177.984 177.584 -0.092 0.000 1.271 81 A CA -0.149 51.748 52.037 -0.235 0.000 0.926 81 A CB -1.070 17.700 19.000 -0.384 0.000 1.141 81 A HN 1.323 nan 8.150 nan 0.000 0.539 82 N N -0.024 118.646 118.700 -0.050 0.000 2.725 82 N HA -0.156 4.585 4.740 0.000 0.000 0.249 82 N C -0.122 175.387 175.510 -0.003 0.000 1.103 82 N CA 1.802 54.844 53.050 -0.013 0.000 0.707 82 N CB -1.186 37.306 38.487 0.009 0.000 1.043 82 N HN 0.867 nan 8.380 nan 0.000 0.553 83 T N -2.022 112.528 114.554 -0.005 0.000 2.749 83 T HA 0.603 4.953 4.350 0.000 0.000 0.310 83 T C -1.678 173.046 174.700 0.041 0.000 1.496 83 T CA -0.561 61.550 62.100 0.018 0.000 1.006 83 T CB 1.389 70.270 68.868 0.022 0.000 1.457 83 T HN -0.125 nan 8.240 nan 0.000 0.497 84 V N 3.832 123.787 119.914 0.069 0.000 2.409 84 V HA 0.514 4.634 4.120 0.000 0.000 0.291 84 V C -0.277 175.920 176.094 0.171 0.000 1.020 84 V CA -0.905 61.471 62.300 0.127 0.000 0.848 84 V CB 1.497 33.400 31.823 0.133 0.000 0.990 84 V HN 0.679 nan 8.190 nan 0.000 0.430 85 I N 4.482 125.170 120.570 0.195 0.000 2.291 85 I HA 0.170 4.340 4.170 0.000 0.000 0.292 85 I C 0.049 176.290 176.117 0.206 0.000 1.064 85 I CA -0.189 61.227 61.300 0.194 0.000 1.269 85 I CB 0.529 38.632 38.000 0.172 0.000 1.418 85 I HN 0.724 nan 8.210 nan 0.000 0.485 86 W N 6.747 128.072 121.300 0.041 0.000 2.316 86 W HA 0.155 4.815 4.660 0.000 0.000 0.311 86 W C -0.197 176.306 176.519 -0.027 0.000 1.217 86 W CA -0.256 57.069 57.345 -0.033 0.000 1.199 86 W CB 1.375 30.762 29.460 -0.121 0.000 1.202 86 W HN 0.480 nan 8.180 nan 0.000 0.528 87 D N 5.178 125.208 120.400 -0.617 0.000 2.411 87 D HA 0.012 4.652 4.640 0.000 0.000 0.225 87 D C 0.376 176.397 176.300 -0.465 0.000 1.156 87 D CA -0.181 53.577 54.000 -0.404 0.000 0.874 87 D CB 0.351 40.917 40.800 -0.390 0.000 1.034 87 D HN 0.362 nan 8.370 nan 0.000 0.502 88 Y N 2.699 122.961 120.300 -0.065 0.000 2.439 88 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 88 Y C 2.622 178.540 175.900 0.030 0.000 1.130 88 Y CA 1.447 59.602 58.100 0.093 0.000 1.254 88 Y CB 0.073 38.648 38.460 0.192 0.000 1.000 88 Y HN 0.496 nan 8.280 nan 0.000 0.554 89 K N 0.647 121.107 120.400 0.100 0.000 2.243 89 K HA 0.059 4.379 4.320 0.000 0.000 0.201 89 K C 1.859 178.446 176.600 -0.021 0.000 1.051 89 K CA 1.059 57.376 56.287 0.050 0.000 0.970 89 K CB -0.350 32.174 32.500 0.040 0.000 0.755 89 K HN 0.374 nan 8.250 nan 0.000 0.465 90 R N -0.602 119.835 120.500 -0.105 0.000 2.254 90 R HA 0.110 4.451 4.340 0.000 0.000 0.193 90 R C -0.371 175.816 176.300 -0.188 0.000 0.929 90 R CA 0.356 56.370 56.100 -0.144 0.000 1.038 90 R CB 0.460 30.649 30.300 -0.185 0.000 1.009 90 R HN 0.570 nan 8.270 nan 0.000 0.512 91 E N -0.245 119.796 120.200 -0.265 0.000 2.340 91 E HA -0.202 4.148 4.350 0.000 0.000 0.240 91 E C -1.009 175.267 176.600 -0.540 0.000 1.154 91 E CA 0.320 56.576 56.400 -0.241 0.000 0.717 91 E CB -1.091 28.612 29.700 0.006 0.000 1.250 91 E HN 0.471 nan 8.360 nan 0.000 0.386 92 A N -0.333 121.760 122.820 -1.212 0.000 2.602 92 A HA 0.749 5.070 4.320 0.000 0.000 0.290 92 A C -2.920 173.896 177.584 -1.280 0.000 1.114 92 A CA -1.499 49.867 52.037 -1.119 0.000 0.683 92 A CB 1.498 20.239 19.000 -0.431 0.000 1.281 92 A HN -0.063 nan 8.150 nan 0.000 0.416 93 P HA 0.340 nan 4.420 nan 0.000 0.271 93 P C 0.710 177.845 177.300 -0.275 0.000 1.218 93 P CA 0.526 63.496 63.100 -0.216 0.000 0.780 93 P CB 0.978 32.718 31.700 0.066 0.000 0.901 94 A N 2.390 125.026 122.820 -0.306 0.000 2.067 94 A HA -0.089 4.231 4.320 0.000 0.000 0.219 94 A C 0.269 177.473 177.584 -0.634 0.000 1.158 94 A CA 1.474 53.196 52.037 -0.525 0.000 0.661 94 A CB -1.063 17.521 19.000 -0.694 0.000 0.801 94 A HN 0.711 nan 8.150 nan 0.000 0.452 95 H N -3.728 115.333 119.070 -0.015 0.000 2.821 95 H HA 0.437 4.993 4.556 0.000 0.000 0.373 95 H C 0.903 176.231 175.328 0.000 0.000 1.165 95 H CA -0.671 55.373 56.048 -0.006 0.000 1.154 95 H CB 1.898 31.659 29.762 -0.002 0.000 1.765 95 H HN -0.153 nan 8.280 nan 0.000 0.549 96 V N 0.082 120.072 119.914 0.126 0.000 2.358 96 V HA -0.104 4.017 4.120 0.000 0.000 0.246 96 V C 0.713 176.847 176.094 0.067 0.000 1.047 96 V CA 1.360 63.702 62.300 0.069 0.000 1.035 96 V CB -0.252 31.601 31.823 0.050 0.000 0.658 96 V HN 0.541 nan 8.190 nan 0.000 0.452 97 S N -0.952 114.789 115.700 0.068 0.000 2.677 97 S HA 0.686 5.156 4.470 0.000 0.000 0.304 97 S C -0.012 174.612 174.600 0.041 0.000 1.108 97 S CA -0.259 57.968 58.200 0.044 0.000 0.944 97 S CB 2.182 65.395 63.200 0.022 0.000 1.127 97 S HN 0.660 nan 8.310 nan 0.000 0.511 98 T N -1.219 113.348 114.554 0.021 0.000 2.910 98 T HA 0.782 5.132 4.350 0.000 0.000 0.287 98 T C -0.805 173.887 174.700 -0.014 0.000 1.050 98 T CA -0.700 61.406 62.100 0.009 0.000 1.011 98 T CB 0.714 69.590 68.868 0.014 0.000 1.195 98 T HN 0.422 nan 8.240 nan 0.000 0.540 99 I N 1.103 121.658 120.570 -0.025 0.000 2.448 99 I HA 0.525 4.695 4.170 0.000 0.000 0.281 99 I C 0.968 177.074 176.117 -0.019 0.000 1.027 99 I CA -0.562 60.722 61.300 -0.027 0.000 1.111 99 I CB 1.301 39.274 38.000 -0.045 0.000 1.236 99 I HN 1.164 nan 8.210 nan 0.000 0.452 100 G N 4.087 112.879 108.800 -0.013 0.000 2.273 100 G HA2 -0.198 3.762 3.960 0.000 0.000 0.280 100 G HA3 -0.198 3.762 3.960 0.000 0.000 0.280 100 G C 0.339 175.226 174.900 -0.021 0.000 1.047 100 G CA 0.573 45.666 45.100 -0.012 0.000 0.869 100 G HN 0.477 nan 8.290 nan 0.000 0.502 101 V N -1.717 118.178 119.914 -0.032 0.000 2.854 101 V HA 0.394 4.515 4.120 0.000 0.000 0.236 101 V C 1.396 177.434 176.094 -0.094 0.000 1.157 101 V CA 1.207 63.474 62.300 -0.056 0.000 1.187 101 V CB 1.034 32.833 31.823 -0.041 0.000 0.949 101 V HN 1.070 nan 8.190 nan 0.000 0.488 102 C N 0.670 119.929 119.300 -0.069 0.000 2.701 102 C HA 0.470 4.930 4.460 0.000 0.000 0.336 102 C C 1.970 176.935 174.990 -0.042 0.000 1.123 102 C CA 0.268 59.239 59.018 -0.078 0.000 1.326 102 C CB 1.085 28.776 27.740 -0.083 0.000 1.833 102 C HN 0.701 nan 8.230 nan 0.000 0.473 103 T N 2.281 116.812 114.554 -0.039 0.000 2.759 103 T HA -0.148 4.202 4.350 0.000 0.000 0.269 103 T C 1.524 176.219 174.700 -0.009 0.000 1.042 103 T CA 1.432 63.520 62.100 -0.021 0.000 1.140 103 T CB -0.230 68.627 68.868 -0.018 0.000 0.864 103 T HN 0.662 nan 8.240 nan 0.000 0.455 104 M N 2.339 121.935 119.600 -0.007 0.000 2.549 104 M HA 0.070 4.550 4.480 0.000 0.000 0.260 104 M C 2.038 178.345 176.300 0.012 0.000 1.076 104 M CA 1.565 56.868 55.300 0.006 0.000 1.090 104 M CB -1.050 31.558 32.600 0.013 0.000 1.418 104 M HN 0.785 nan 8.290 nan 0.000 0.486 105 T N -5.366 109.193 114.554 0.008 0.000 3.009 105 T HA 0.147 4.497 4.350 0.000 0.000 0.267 105 T C 0.330 175.037 174.700 0.010 0.000 0.942 105 T CA -0.503 61.607 62.100 0.016 0.000 0.883 105 T CB 0.415 69.300 68.868 0.028 0.000 1.192 105 T HN -0.029 nan 8.240 nan 0.000 0.524 106 D N 2.326 122.727 120.400 0.001 0.000 2.493 106 D HA 0.166 4.806 4.640 0.000 0.000 0.240 106 D C 1.429 177.729 176.300 0.000 0.000 1.142 106 D CA -0.039 53.959 54.000 -0.003 0.000 0.872 106 D CB 1.047 41.842 40.800 -0.008 0.000 1.173 106 D HN 0.578 nan 8.370 nan 0.000 0.467 107 I N -0.320 120.250 120.570 -0.001 0.000 3.645 107 I HA 0.385 4.555 4.170 0.000 0.000 0.300 107 I C 0.679 176.796 176.117 -0.000 0.000 1.260 107 I CA 0.049 61.349 61.300 0.000 0.000 1.365 107 I CB 0.343 38.343 38.000 -0.001 0.000 1.077 107 I HN 0.218 nan 8.210 nan 0.000 0.439 108 A N 0.588 123.407 122.820 -0.002 0.000 2.588 108 A HA 0.569 4.889 4.320 0.000 0.000 0.290 108 A C 0.204 177.787 177.584 -0.001 0.000 1.136 108 A CA -0.592 51.445 52.037 0.000 0.000 0.681 108 A CB 1.352 20.354 19.000 0.003 0.000 1.282 108 A HN 0.010 nan 8.150 nan 0.000 0.421 109 K N -0.497 119.906 120.400 0.004 0.000 2.313 109 K HA 0.247 4.568 4.320 0.000 0.000 0.197 109 K C 0.044 176.651 176.600 0.011 0.000 1.061 109 K CA 0.826 57.116 56.287 0.004 0.000 0.980 109 K CB 0.154 32.657 32.500 0.005 0.000 0.888 109 K HN 0.492 nan 8.250 nan 0.000 0.502 110 K N 0.435 120.846 120.400 0.018 0.000 2.422 110 K HA 0.233 4.553 4.320 0.000 0.000 0.251 110 K C -2.403 174.224 176.600 0.046 0.000 0.933 110 K CA -2.027 54.281 56.287 0.035 0.000 0.798 110 K CB 2.046 34.569 32.500 0.038 0.000 1.238 110 K HN -0.181 nan 8.250 nan 0.000 0.428 111 P HA -0.131 nan 4.420 nan 0.000 0.231 111 P C 0.866 178.243 177.300 0.128 0.000 1.158 111 P CA 1.115 64.282 63.100 0.111 0.000 0.763 111 P CB -0.018 31.812 31.700 0.217 0.000 0.805 112 T N -3.823 110.785 114.554 0.091 0.000 3.043 112 T HA 0.011 4.362 4.350 0.000 0.000 0.263 112 T C 0.867 175.588 174.700 0.036 0.000 1.094 112 T CA 0.100 62.234 62.100 0.058 0.000 1.127 112 T CB -0.536 68.353 68.868 0.036 0.000 0.905 112 T HN 0.192 nan 8.240 nan 0.000 0.490 113 E N 1.506 121.726 120.200 0.032 0.000 2.438 113 E HA 0.147 4.497 4.350 0.000 0.000 0.261 113 E C 0.920 177.531 176.600 0.018 0.000 1.103 113 E CA -0.162 56.250 56.400 0.020 0.000 0.959 113 E CB 0.489 30.198 29.700 0.016 0.000 0.958 113 E HN 0.199 nan 8.360 nan 0.000 0.447 114 S N 1.321 117.028 115.700 0.012 0.000 2.355 114 S HA -0.182 4.289 4.470 0.000 0.000 0.222 114 S C 1.855 176.461 174.600 0.010 0.000 1.031 114 S CA 1.079 59.285 58.200 0.009 0.000 0.993 114 S CB -0.178 63.025 63.200 0.006 0.000 0.859 114 S HN 0.665 nan 8.310 nan 0.000 0.453 115 A N -0.015 122.810 122.820 0.008 0.000 2.234 115 A HA -0.123 4.197 4.320 0.000 0.000 0.216 115 A C 2.006 179.594 177.584 0.006 0.000 1.167 115 A CA 1.190 53.231 52.037 0.006 0.000 0.698 115 A CB -0.998 18.005 19.000 0.005 0.000 0.779 115 A HN 0.636 nan 8.150 nan 0.000 0.475 116 C N -2.209 117.098 119.300 0.011 0.000 2.674 116 C HA 0.112 4.573 4.460 0.000 0.000 0.276 116 C C 2.977 177.981 174.990 0.022 0.000 1.300 116 C CA 0.506 59.531 59.018 0.013 0.000 1.732 116 C CB -0.816 26.938 27.740 0.023 0.000 2.076 116 C HN 0.694 nan 8.230 nan 0.000 0.548 117 S N 2.108 117.821 115.700 0.022 0.000 2.407 117 S HA -0.177 4.293 4.470 0.000 0.000 0.235 117 S C 1.912 176.524 174.600 0.019 0.000 1.036 117 S CA 2.314 60.527 58.200 0.022 0.000 1.013 117 S CB -0.219 62.988 63.200 0.012 0.000 0.820 117 S HN 0.780 nan 8.310 nan 0.000 0.476 118 S N -0.326 115.383 115.700 0.015 0.000 2.556 118 S HA 0.386 4.856 4.470 0.000 0.000 0.216 118 S C 0.351 174.960 174.600 0.014 0.000 0.970 118 S CA -0.506 57.702 58.200 0.013 0.000 0.912 118 S CB -0.236 62.969 63.200 0.009 0.000 0.790 118 S HN 0.413 nan 8.310 nan 0.000 0.504 119 L N 1.831 123.062 121.223 0.013 0.000 2.334 119 L HA 0.433 4.773 4.340 0.000 0.000 0.275 119 L C -0.209 176.670 176.870 0.015 0.000 1.036 119 L CA -0.626 54.216 54.840 0.003 0.000 0.807 119 L CB 1.489 43.537 42.059 -0.019 0.000 1.231 119 L HN -0.028 nan 8.230 nan 0.000 0.438 120 T N 2.404 116.963 114.554 0.008 0.000 2.738 120 T HA 0.278 4.628 4.350 0.000 0.000 0.294 120 T C 0.023 174.701 174.700 -0.036 0.000 0.914 120 T CA -0.349 61.770 62.100 0.031 0.000 1.052 120 T CB 0.314 69.209 68.868 0.044 0.000 0.897 120 T HN 0.187 nan 8.240 nan 0.000 0.522 121 V N 4.966 124.858 119.914 -0.037 0.000 2.509 121 V HA 0.341 4.461 4.120 0.000 0.000 0.284 121 V C 0.288 176.177 176.094 -0.341 0.000 1.047 121 V CA -1.076 61.060 62.300 -0.274 0.000 0.952 121 V CB 1.315 32.863 31.823 -0.458 0.000 0.988 121 V HN 0.654 nan 8.190 nan 0.000 0.469 122 L N 5.572 126.571 121.223 -0.373 0.000 2.319 122 L HA 0.481 4.821 4.340 0.000 0.000 0.280 122 L C -0.803 175.801 176.870 -0.444 0.000 1.099 122 L CA 0.640 55.323 54.840 -0.262 0.000 0.828 122 L CB -0.073 41.894 42.059 -0.154 0.000 1.150 122 L HN 0.456 nan 8.230 nan 0.000 0.442 123 F N 3.309 123.227 119.950 -0.052 0.000 2.458 123 F HA 0.348 4.875 4.527 0.001 0.000 0.336 123 F C 0.054 175.767 175.800 -0.145 0.000 1.114 123 F CA -0.685 57.276 58.000 -0.064 0.000 0.987 123 F CB 1.482 40.477 39.000 -0.009 0.000 1.130 123 F HN 0.409 nan 8.300 nan 0.000 0.458 124 D N 2.039 122.469 120.400 0.051 0.000 2.392 124 D HA 0.239 4.879 4.640 0.000 0.000 0.228 124 D C 1.006 177.300 176.300 -0.010 0.000 1.074 124 D CA -0.266 53.703 54.000 -0.052 0.000 0.838 124 D CB 1.710 42.469 40.800 -0.069 0.000 1.067 124 D HN 0.716 nan 8.370 nan 0.000 0.511 125 G N 3.196 111.970 108.800 -0.044 0.000 2.708 125 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 125 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 125 G C 1.303 176.202 174.900 -0.001 0.000 1.141 125 G CA 0.073 45.158 45.100 -0.025 0.000 0.788 125 G HN 0.446 nan 8.290 nan 0.000 0.531 126 R N -0.582 119.919 120.500 0.002 0.000 2.299 126 R HA 0.172 4.512 4.340 0.000 0.000 0.197 126 R C 0.729 177.041 176.300 0.021 0.000 0.971 126 R CA 0.128 56.241 56.100 0.021 0.000 1.030 126 R CB 0.309 30.629 30.300 0.033 0.000 0.932 126 R HN 0.350 nan 8.270 nan 0.000 0.477 127 V N -0.681 119.246 119.914 0.021 0.000 2.667 127 V HA 0.324 4.444 4.120 0.000 0.000 0.308 127 V C -0.433 175.676 176.094 0.026 0.000 1.048 127 V CA -1.173 61.143 62.300 0.027 0.000 0.928 127 V CB 1.981 33.824 31.823 0.033 0.000 1.004 127 V HN -0.018 nan 8.190 nan 0.000 0.444 128 E N 3.238 123.451 120.200 0.023 0.000 2.694 128 E HA 0.348 4.698 4.350 0.000 0.000 0.250 128 E C 1.330 177.943 176.600 0.022 0.000 0.963 128 E CA 1.888 58.299 56.400 0.017 0.000 0.949 128 E CB -0.020 29.689 29.700 0.015 0.000 0.911 128 E HN 1.756 nan 8.360 nan 0.000 0.500 129 G N 3.692 112.499 108.800 0.011 0.000 2.189 129 G HA2 -0.429 3.531 3.960 0.000 0.000 0.267 129 G HA3 -0.429 3.531 3.960 0.000 0.000 0.267 129 G C 0.978 175.884 174.900 0.011 0.000 0.975 129 G CA 0.734 45.837 45.100 0.005 0.000 0.644 129 G HN 0.620 nan 8.290 nan 0.000 0.537 130 Q N -0.424 119.401 119.800 0.042 0.000 2.230 130 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 130 Q C 2.817 178.812 176.000 -0.008 0.000 0.963 130 Q CA 1.392 57.252 55.803 0.095 0.000 0.866 130 Q CB -0.053 28.802 28.738 0.194 0.000 0.931 130 Q HN 0.585 nan 8.270 nan 0.000 0.452 131 V N 1.420 121.317 119.914 -0.029 0.000 2.332 131 V HA -0.278 3.842 4.120 0.000 0.000 0.248 131 V C 1.233 177.286 176.094 -0.068 0.000 1.055 131 V CA 2.208 64.467 62.300 -0.069 0.000 1.038 131 V CB -0.579 31.198 31.823 -0.077 0.000 0.651 131 V HN 0.349 nan 8.190 nan 0.000 0.450 132 D N 0.350 120.704 120.400 -0.076 0.000 2.123 132 D HA -0.079 4.562 4.640 0.000 0.000 0.200 132 D C 2.101 178.311 176.300 -0.149 0.000 0.976 132 D CA 0.869 54.815 54.000 -0.091 0.000 0.831 132 D CB -0.396 40.366 40.800 -0.063 0.000 0.974 132 D HN 0.309 nan 8.370 nan 0.000 0.469 133 L N -0.096 121.024 121.223 -0.172 0.000 2.043 133 L HA -0.175 4.165 4.340 0.000 0.000 0.212 133 L C 2.216 178.746 176.870 -0.565 0.000 1.075 133 L CA 0.914 55.599 54.840 -0.258 0.000 0.752 133 L CB -0.446 41.540 42.059 -0.122 0.000 0.891 133 L HN 0.023 nan 8.230 nan 0.000 0.432 134 F N 0.879 120.247 119.950 -0.970 0.000 2.126 134 F HA -0.214 4.313 4.527 0.000 0.000 0.299 134 F C 2.638 178.168 175.800 -0.450 0.000 1.096 134 F CA 1.498 58.895 58.000 -1.005 0.000 1.255 134 F CB -0.245 38.327 39.000 -0.713 0.000 0.997 134 F HN -0.119 nan 8.300 nan 0.000 0.479 135 R N 0.044 120.290 120.500 -0.423 0.000 2.193 135 R HA -0.105 4.235 4.340 0.000 0.000 0.229 135 R C 1.165 177.266 176.300 -0.331 0.000 1.110 135 R CA 1.192 57.064 56.100 -0.381 0.000 0.988 135 R CB -0.421 29.766 30.300 -0.188 0.000 0.871 135 R HN 0.391 nan 8.270 nan 0.000 0.458 136 N N -0.167 118.355 118.700 -0.297 0.000 2.220 136 N HA 0.090 4.830 4.740 0.000 0.000 0.195 136 N C -0.125 175.275 175.510 -0.184 0.000 1.123 136 N CA 0.087 53.017 53.050 -0.200 0.000 0.874 136 N CB 0.842 39.248 38.487 -0.136 0.000 0.995 136 N HN 0.067 nan 8.380 nan 0.000 0.498 137 A N 0.788 123.455 122.820 -0.256 0.000 2.322 137 A HA 0.348 4.669 4.320 0.000 0.000 0.269 137 A C 1.279 178.775 177.584 -0.146 0.000 1.094 137 A CA -0.333 51.625 52.037 -0.133 0.000 0.807 137 A CB 1.105 20.086 19.000 -0.032 0.000 1.047 137 A HN -0.026 nan 8.150 nan 0.000 0.487 138 R N 0.467 120.934 120.500 -0.056 0.000 2.080 138 R HA 0.054 4.395 4.340 0.000 0.000 0.222 138 R C -0.455 175.826 176.300 -0.031 0.000 1.107 138 R CA 0.879 56.947 56.100 -0.053 0.000 0.980 138 R CB -0.124 30.162 30.300 -0.023 0.000 0.879 138 R HN 0.774 nan 8.270 nan 0.000 0.439 139 N N -0.060 118.658 118.700 0.030 0.000 2.352 139 N HA 0.455 5.195 4.740 0.000 0.000 0.291 139 N C -0.593 175.032 175.510 0.191 0.000 1.040 139 N CA -0.092 53.005 53.050 0.079 0.000 0.864 139 N CB 2.661 41.185 38.487 0.063 0.000 1.440 139 N HN 0.155 nan 8.380 nan 0.000 0.483 140 G N -0.262 108.707 108.800 0.282 0.000 2.466 140 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 140 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 140 G C -1.875 173.365 174.900 0.566 0.000 1.460 140 G CA -0.395 45.005 45.100 0.501 0.000 0.791 140 G HN 0.243 nan 8.290 nan 0.000 0.505 141 V N 0.758 120.923 119.914 0.417 0.000 2.444 141 V HA 0.598 4.718 4.120 0.000 0.000 0.294 141 V C -0.495 175.623 176.094 0.040 0.000 1.022 141 V CA -0.711 61.724 62.300 0.225 0.000 0.850 141 V CB 1.338 33.251 31.823 0.149 0.000 0.992 141 V HN 0.800 nan 8.190 nan 0.000 0.426 142 L N 7.417 128.425 121.223 -0.359 0.000 2.295 142 L HA 0.738 5.079 4.340 0.000 0.000 0.285 142 L C -0.385 176.346 176.870 -0.231 0.000 1.035 142 L CA 0.040 54.596 54.840 -0.473 0.000 0.806 142 L CB 1.313 42.637 42.059 -1.224 0.000 1.214 142 L HN 0.686 nan 8.230 nan 0.000 0.426 143 I N 1.928 122.338 120.570 -0.266 0.000 2.433 143 I HA 0.845 5.015 4.170 0.000 0.000 0.292 143 I C -0.424 175.586 176.117 -0.179 0.000 1.001 143 I CA -0.253 60.816 61.300 -0.385 0.000 1.119 143 I CB 1.926 39.482 38.000 -0.740 0.000 1.289 143 I HN 0.695 nan 8.210 nan 0.000 0.438 144 T N 0.098 114.642 114.554 -0.016 0.000 2.883 144 T HA 0.469 4.819 4.350 0.000 0.000 0.296 144 T C 0.244 175.043 174.700 0.166 0.000 1.117 144 T CA -0.668 61.483 62.100 0.085 0.000 1.006 144 T CB 2.337 71.280 68.868 0.126 0.000 1.191 144 T HN 0.715 nan 8.240 nan 0.000 0.508 145 E N 0.364 120.649 120.200 0.142 0.000 2.166 145 E HA 0.254 4.604 4.350 0.000 0.000 0.192 145 E C 1.230 177.879 176.600 0.081 0.000 0.967 145 E CA 0.386 56.856 56.400 0.117 0.000 0.840 145 E CB 0.091 29.844 29.700 0.088 0.000 0.795 145 E HN 0.778 nan 8.360 nan 0.000 0.470 146 G N 0.235 109.085 108.800 0.083 0.000 3.122 146 G HA2 0.321 4.282 3.960 0.000 0.000 0.180 146 G HA3 0.321 4.282 3.960 0.000 0.000 0.180 146 G C -0.451 174.513 174.900 0.107 0.000 1.279 146 G CA -0.499 44.645 45.100 0.074 0.000 0.987 146 G HN -0.009 nan 8.290 nan 0.000 0.589 147 S N -1.226 114.527 115.700 0.088 0.000 2.580 147 S HA 0.475 4.946 4.470 0.000 0.000 0.274 147 S C -0.280 174.367 174.600 0.079 0.000 1.329 147 S CA -0.268 57.996 58.200 0.107 0.000 1.036 147 S CB 1.428 64.672 63.200 0.074 0.000 0.919 147 S HN 0.407 nan 8.310 nan 0.000 0.515 148 V N 3.756 123.721 119.914 0.084 0.000 2.444 148 V HA 0.331 4.452 4.120 0.000 0.000 0.294 148 V C 0.242 176.316 176.094 -0.033 0.000 1.022 148 V CA -0.909 61.353 62.300 -0.062 0.000 0.850 148 V CB 1.529 33.134 31.823 -0.364 0.000 0.992 148 V HN 0.773 nan 8.190 nan 0.000 0.426 149 K N 3.115 123.496 120.400 -0.033 0.000 2.472 149 K HA 0.268 4.589 4.320 0.000 0.000 0.280 149 K C 1.232 177.824 176.600 -0.013 0.000 1.028 149 K CA 1.225 57.505 56.287 -0.011 0.000 1.045 149 K CB 0.211 32.702 32.500 -0.015 0.000 0.902 149 K HN 1.182 nan 8.250 nan 0.000 0.478 150 G N 3.327 112.136 108.800 0.014 0.000 2.155 150 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 150 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 150 G C -0.194 174.732 174.900 0.042 0.000 0.983 150 G CA 0.344 45.456 45.100 0.021 0.000 0.676 150 G HN 0.517 nan 8.290 nan 0.000 0.528 151 L N 0.883 122.148 121.223 0.069 0.000 2.409 151 L HA 0.458 4.798 4.340 0.000 0.000 0.272 151 L C 0.104 177.164 176.870 0.318 0.000 0.980 151 L CA -0.917 54.018 54.840 0.157 0.000 0.826 151 L CB 2.231 44.299 42.059 0.016 0.000 1.268 151 L HN 0.065 nan 8.230 nan 0.000 0.407 152 T N 3.476 118.207 114.554 0.296 0.000 2.814 152 T HA 0.301 4.652 4.350 0.000 0.000 0.297 152 T C -2.282 172.551 174.700 0.223 0.000 0.956 152 T CA -0.889 61.349 62.100 0.229 0.000 1.123 152 T CB 0.630 69.577 68.868 0.133 0.000 0.902 152 T HN 0.327 nan 8.240 nan 0.000 0.528 153 P HA 0.371 nan 4.420 nan 0.000 0.284 153 P C -0.821 176.375 177.300 -0.173 0.000 1.258 153 P CA -0.722 62.211 63.100 -0.277 0.000 0.824 153 P CB 1.135 32.786 31.700 -0.082 0.000 1.038 154 S N 1.019 116.579 115.700 -0.233 0.000 2.438 154 S HA 0.261 4.731 4.470 0.000 0.000 0.316 154 S C -0.058 174.633 174.600 0.152 0.000 1.084 154 S CA -0.756 57.463 58.200 0.032 0.000 1.107 154 S CB -0.089 63.179 63.200 0.113 0.000 0.981 154 S HN 0.348 nan 8.310 nan 0.000 0.466 155 K N 4.135 124.632 120.400 0.162 0.000 2.382 155 K HA 0.367 4.688 4.320 0.000 0.000 0.286 155 K C 0.779 177.550 176.600 0.285 0.000 1.062 155 K CA -0.055 56.338 56.287 0.178 0.000 1.000 155 K CB -0.050 32.519 32.500 0.115 0.000 0.954 155 K HN 0.706 nan 8.250 nan 0.000 0.470 156 G N 4.428 113.401 108.800 0.287 0.000 2.535 156 G HA2 0.297 4.257 3.960 0.000 0.000 0.282 156 G HA3 0.297 4.257 3.960 0.000 0.000 0.282 156 G C -2.390 172.165 174.900 -0.576 0.000 1.350 156 G CA -1.248 43.903 45.100 0.085 0.000 1.039 156 G HN 0.549 nan 8.290 nan 0.000 0.509 157 P HA 0.181 nan 4.420 nan 0.000 0.272 157 P C 0.615 177.679 177.300 -0.392 0.000 1.223 157 P CA 0.348 62.824 63.100 -1.041 0.000 0.784 157 P CB 1.315 32.495 31.700 -0.867 0.000 0.923 158 A N 2.408 125.075 122.820 -0.256 0.000 1.902 158 A HA -0.171 4.149 4.320 0.000 0.000 0.217 158 A C 0.996 178.478 177.584 -0.170 0.000 1.181 158 A CA 1.416 53.351 52.037 -0.169 0.000 0.623 158 A CB -1.036 17.903 19.000 -0.102 0.000 0.818 158 A HN 0.679 nan 8.150 nan 0.000 0.443 159 Q N -0.818 118.900 119.800 -0.137 0.000 2.354 159 Q HA 0.645 4.986 4.340 0.000 0.000 0.244 159 Q C -0.170 175.788 176.000 -0.070 0.000 0.969 159 Q CA 0.542 56.290 55.803 -0.091 0.000 0.885 159 Q CB 0.847 29.557 28.738 -0.047 0.000 1.241 159 Q HN 0.518 nan 8.270 nan 0.000 0.461 160 A N 0.703 123.501 122.820 -0.037 0.000 2.552 160 A HA 0.775 5.096 4.320 0.000 0.000 0.288 160 A C -1.094 176.529 177.584 0.065 0.000 1.193 160 A CA -0.761 51.321 52.037 0.074 0.000 0.713 160 A CB 1.855 20.919 19.000 0.107 0.000 1.305 160 A HN 0.511 nan 8.150 nan 0.000 0.424 161 S N -0.316 115.452 115.700 0.112 0.000 2.437 161 S HA 0.578 5.048 4.470 0.000 0.000 0.305 161 S C -1.108 173.525 174.600 0.054 0.000 1.109 161 S CA -0.374 57.864 58.200 0.063 0.000 1.099 161 S CB 0.471 63.726 63.200 0.090 0.000 1.004 161 S HN 0.907 nan 8.310 nan 0.000 0.475 162 V N 6.764 126.671 119.914 -0.011 0.000 2.350 162 V HA 0.435 4.555 4.120 0.000 0.000 0.285 162 V C 0.025 176.057 176.094 -0.104 0.000 1.014 162 V CA -0.908 61.378 62.300 -0.023 0.000 0.831 162 V CB 0.938 32.746 31.823 -0.026 0.000 1.000 162 V HN 1.039 nan 8.190 nan 0.000 0.433 163 N N 4.167 122.804 118.700 -0.105 0.000 2.727 163 N HA -0.222 4.519 4.740 0.000 0.000 0.249 163 N C 1.215 176.281 175.510 -0.740 0.000 1.048 163 N CA 1.362 54.281 53.050 -0.218 0.000 0.714 163 N CB -0.911 37.515 38.487 -0.103 0.000 0.959 163 N HN 1.509 nan 8.380 nan 0.000 0.544 164 G N -2.537 105.622 108.800 -1.068 0.000 2.162 164 G HA2 -0.320 3.641 3.960 0.000 0.000 0.260 164 G HA3 -0.320 3.641 3.960 0.000 0.000 0.260 164 G C -0.009 174.657 174.900 -0.391 0.000 0.976 164 G CA 0.401 44.799 45.100 -1.171 0.000 0.655 164 G HN 0.487 nan 8.290 nan 0.000 0.533 165 V N 1.174 120.936 119.914 -0.253 0.000 2.370 165 V HA 0.690 4.810 4.120 0.000 0.000 0.283 165 V C 0.610 176.660 176.094 -0.074 0.000 1.023 165 V CA 0.123 62.350 62.300 -0.121 0.000 0.857 165 V CB 1.656 33.422 31.823 -0.094 0.000 0.985 165 V HN 0.574 nan 8.190 nan 0.000 0.443 166 T N 6.788 121.316 114.554 -0.043 0.000 2.744 166 T HA 0.742 5.092 4.350 0.000 0.000 0.291 166 T C -0.801 173.881 174.700 -0.030 0.000 0.957 166 T CA -0.323 61.765 62.100 -0.021 0.000 1.002 166 T CB 0.235 69.106 68.868 0.004 0.000 0.919 166 T HN 0.639 nan 8.240 nan 0.000 0.468 167 L N 2.784 123.986 121.223 -0.035 0.000 2.479 167 L HA 0.745 5.086 4.340 0.000 0.000 0.255 167 L C -1.117 175.717 176.870 -0.059 0.000 1.026 167 L CA -1.298 53.514 54.840 -0.046 0.000 0.842 167 L CB 1.310 43.342 42.059 -0.045 0.000 1.444 167 L HN 0.506 nan 8.230 nan 0.000 0.409 168 I N 1.655 122.187 120.570 -0.063 0.000 2.312 168 I HA 0.493 4.664 4.170 0.000 0.000 0.291 168 I C 0.970 177.043 176.117 -0.073 0.000 1.031 168 I CA -0.207 61.047 61.300 -0.077 0.000 1.293 168 I CB 1.116 39.075 38.000 -0.069 0.000 1.403 168 I HN 0.887 nan 8.210 nan 0.000 0.484 169 G N 4.541 113.286 108.800 -0.091 0.000 2.343 169 G HA2 0.105 4.066 3.960 0.000 0.000 0.254 169 G HA3 0.105 4.066 3.960 0.000 0.000 0.254 169 G C 0.351 175.211 174.900 -0.065 0.000 1.277 169 G CA -0.193 44.861 45.100 -0.078 0.000 0.909 169 G HN 0.802 nan 8.290 nan 0.000 0.502 170 E N 1.151 121.321 120.200 -0.049 0.000 2.132 170 E HA -0.011 4.340 4.350 0.000 0.000 0.193 170 E C 2.166 178.745 176.600 -0.034 0.000 0.951 170 E CA 0.479 56.855 56.400 -0.039 0.000 0.843 170 E CB 0.436 30.117 29.700 -0.032 0.000 0.807 170 E HN 0.468 nan 8.360 nan 0.000 0.467 171 S N -0.029 115.653 115.700 -0.031 0.000 2.556 171 S HA 0.169 4.639 4.470 0.000 0.000 0.216 171 S C -0.008 174.578 174.600 -0.024 0.000 0.970 171 S CA -0.196 57.989 58.200 -0.025 0.000 0.912 171 S CB 1.141 64.329 63.200 -0.021 0.000 0.790 171 S HN 0.003 nan 8.310 nan 0.000 0.504 172 V N 1.506 121.401 119.914 -0.033 0.000 3.012 172 V HA 0.384 4.504 4.120 0.000 0.000 0.307 172 V C -1.782 174.277 176.094 -0.058 0.000 1.166 172 V CA -1.120 61.161 62.300 -0.031 0.000 0.974 172 V CB 2.207 34.018 31.823 -0.020 0.000 1.040 172 V HN 0.063 nan 8.190 nan 0.000 0.428 173 K N 2.724 123.086 120.400 -0.063 0.000 2.297 173 K HA 0.400 4.720 4.320 0.000 0.000 0.286 173 K C 0.615 177.061 176.600 -0.256 0.000 1.053 173 K CA 0.415 56.626 56.287 -0.128 0.000 0.940 173 K CB 1.246 33.692 32.500 -0.091 0.000 1.019 173 K HN 0.903 nan 8.250 nan 0.000 0.475 174 T N -1.113 113.222 114.554 -0.366 0.000 2.959 174 T HA -0.023 4.327 4.350 0.000 0.000 0.254 174 T C 0.624 174.790 174.700 -0.890 0.000 1.003 174 T CA -0.203 61.552 62.100 -0.575 0.000 0.950 174 T CB 0.236 68.935 68.868 -0.282 0.000 1.090 174 T HN 0.479 nan 8.240 nan 0.000 0.503 175 Q N 1.023 120.470 119.800 -0.588 0.000 2.361 175 Q HA 0.483 4.823 4.340 0.000 0.000 0.250 175 Q C -1.298 174.456 176.000 -0.409 0.000 1.023 175 Q CA -0.652 54.895 55.803 -0.428 0.000 0.915 175 Q CB 0.038 28.649 28.738 -0.212 0.000 1.238 175 Q HN 0.454 nan 8.270 nan 0.000 0.451 176 F N 1.500 121.430 119.950 -0.032 0.000 2.380 176 F HA 0.388 4.916 4.527 0.000 0.000 0.321 176 F C 0.726 176.469 175.800 -0.094 0.000 1.103 176 F CA -1.068 56.863 58.000 -0.115 0.000 1.067 176 F CB 0.788 39.610 39.000 -0.298 0.000 1.265 176 F HN 0.436 nan 8.300 nan 0.000 0.517 177 N N 0.267 119.008 118.700 0.068 0.000 2.473 177 N HA 0.286 5.026 4.740 0.000 0.000 0.291 177 N C -1.535 173.796 175.510 -0.297 0.000 1.083 177 N CA -0.496 52.524 53.050 -0.049 0.000 0.951 177 N CB 0.896 39.378 38.487 -0.009 0.000 1.164 177 N HN 0.407 nan 8.380 nan 0.000 0.480 178 Y N 0.975 121.057 120.300 -0.363 0.000 2.393 178 Y HA 0.519 5.069 4.550 0.000 0.000 0.341 178 Y C -0.654 174.815 175.900 -0.719 0.000 0.988 178 Y CA -0.604 57.281 58.100 -0.358 0.000 1.078 178 Y CB 1.150 39.480 38.460 -0.216 0.000 1.203 178 Y HN 0.324 nan 8.280 nan 0.000 0.453 179 F N 1.923 121.869 119.950 -0.006 0.000 2.561 179 F HA 0.523 5.051 4.527 0.000 0.000 0.313 179 F C -0.428 175.424 175.800 0.088 0.000 1.126 179 F CA -1.143 56.863 58.000 0.011 0.000 0.918 179 F CB 2.106 41.051 39.000 -0.092 0.000 1.199 179 F HN 0.187 nan 8.300 nan 0.000 0.444 180 K N 2.744 123.357 120.400 0.354 0.000 2.316 180 K HA 0.613 4.933 4.320 0.000 0.000 0.251 180 K C -1.393 175.413 176.600 0.343 0.000 0.934 180 K CA -0.802 55.682 56.287 0.329 0.000 0.802 180 K CB 1.661 34.245 32.500 0.141 0.000 1.171 180 K HN 0.669 nan 8.250 nan 0.000 0.426 181 K N 2.518 123.098 120.400 0.301 0.000 2.345 181 K HA 0.434 4.754 4.320 0.000 0.000 0.255 181 K C -1.372 175.273 176.600 0.075 0.000 0.934 181 K CA -0.914 55.435 56.287 0.103 0.000 0.801 181 K CB 2.202 34.634 32.500 -0.112 0.000 1.137 181 K HN 0.252 nan 8.250 nan 0.000 0.424 182 V N 2.287 122.227 119.914 0.042 0.000 2.540 182 V HA 0.134 4.254 4.120 0.000 0.000 0.302 182 V C -0.232 175.867 176.094 0.008 0.000 1.035 182 V CA -0.908 61.411 62.300 0.031 0.000 0.873 182 V CB 1.641 33.485 31.823 0.035 0.000 0.992 182 V HN 0.857 nan 8.190 nan 0.000 0.428 183 D N 3.836 124.239 120.400 0.004 0.000 2.713 183 D HA -0.220 4.420 4.640 0.000 0.000 0.231 183 D C 1.403 177.690 176.300 -0.022 0.000 1.173 183 D CA 1.853 55.849 54.000 -0.006 0.000 0.628 183 D CB -0.938 39.862 40.800 -0.001 0.000 1.033 183 D HN 1.480 nan 8.370 nan 0.000 0.419 184 G N -1.377 107.399 108.800 -0.041 0.000 2.225 184 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 184 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 184 G C 0.340 175.201 174.900 -0.065 0.000 0.988 184 G CA 0.318 45.378 45.100 -0.066 0.000 0.625 184 G HN 0.484 nan 8.290 nan 0.000 0.527 185 I N 2.405 122.954 120.570 -0.036 0.000 2.353 185 I HA 0.389 4.560 4.170 0.000 0.000 0.293 185 I C 0.885 177.000 176.117 -0.003 0.000 0.992 185 I CA -1.139 60.150 61.300 -0.019 0.000 1.268 185 I CB 1.312 39.311 38.000 -0.001 0.000 1.387 185 I HN -0.068 nan 8.210 nan 0.000 0.478 186 I N 5.825 126.400 120.570 0.008 0.000 2.671 186 I HA -0.034 4.137 4.170 0.000 0.000 0.285 186 I C 0.646 176.808 176.117 0.076 0.000 1.148 186 I CA 0.634 61.974 61.300 0.065 0.000 1.386 186 I CB -0.340 37.713 38.000 0.088 0.000 1.406 186 I HN 0.715 nan 8.210 nan 0.000 0.540 187 Q N 6.308 126.163 119.800 0.092 0.000 2.306 187 Q HA 0.170 4.511 4.340 0.000 0.000 0.241 187 Q C -0.373 175.680 176.000 0.088 0.000 0.948 187 Q CA -0.452 55.396 55.803 0.076 0.000 0.886 187 Q CB 1.365 30.142 28.738 0.066 0.000 1.227 187 Q HN 0.571 nan 8.270 nan 0.000 0.457 188 Q N 3.888 123.727 119.800 0.065 0.000 2.372 188 Q HA 0.322 4.663 4.340 0.000 0.000 0.259 188 Q C -1.086 174.941 176.000 0.046 0.000 0.993 188 Q CA -0.398 55.442 55.803 0.062 0.000 0.854 188 Q CB 0.702 29.474 28.738 0.055 0.000 1.231 188 Q HN 0.627 nan 8.270 nan 0.000 0.462 189 L N 5.442 126.687 121.223 0.037 0.000 2.461 189 L HA 0.300 4.640 4.340 0.000 0.000 0.272 189 L C -1.778 175.138 176.870 0.077 0.000 1.197 189 L CA -1.601 53.258 54.840 0.031 0.000 0.836 189 L CB -0.010 42.025 42.059 -0.040 0.000 1.105 189 L HN 0.585 nan 8.230 nan 0.000 0.477 190 P HA 0.139 nan 4.420 nan 0.000 0.276 190 P C -0.856 176.463 177.300 0.031 0.000 1.252 190 P CA -0.675 62.461 63.100 0.060 0.000 0.802 190 P CB 0.444 32.176 31.700 0.054 0.000 1.035 191 E N 0.626 120.802 120.200 -0.040 0.000 2.415 191 E HA 0.160 4.510 4.350 0.000 0.000 0.263 191 E C -0.269 176.185 176.600 -0.243 0.000 0.995 191 E CA 0.785 57.105 56.400 -0.134 0.000 0.915 191 E CB 0.118 29.732 29.700 -0.144 0.000 0.951 191 E HN 0.415 nan 8.360 nan 0.000 0.449 192 T N 2.089 116.387 114.554 -0.426 0.000 2.903 192 T HA 0.436 4.786 4.350 0.000 0.000 0.299 192 T C -0.575 173.610 174.700 -0.860 0.000 1.093 192 T CA -0.700 61.019 62.100 -0.635 0.000 1.002 192 T CB 0.576 68.893 68.868 -0.919 0.000 1.127 192 T HN 0.217 nan 8.240 nan 0.000 0.488 193 Y N 0.219 120.196 120.300 -0.538 0.000 2.354 193 Y HA 0.651 5.201 4.550 0.001 0.000 0.322 193 Y C -0.253 175.234 175.900 -0.688 0.000 1.253 193 Y CA -0.936 56.892 58.100 -0.452 0.000 1.272 193 Y CB 0.986 39.334 38.460 -0.187 0.000 1.255 193 Y HN 0.532 nan 8.280 nan 0.000 0.500 194 F N 0.067 120.064 119.950 0.078 0.000 2.520 194 F HA 0.346 4.873 4.527 0.000 0.000 0.322 194 F C 0.155 175.980 175.800 0.041 0.000 1.103 194 F CA -1.220 56.780 58.000 -0.001 0.000 0.926 194 F CB 1.779 40.745 39.000 -0.057 0.000 1.154 194 F HN 0.390 nan 8.300 nan 0.000 0.453 195 T N -0.403 114.287 114.554 0.226 0.000 2.919 195 T HA 0.073 4.424 4.350 0.000 0.000 0.302 195 T C 0.707 175.483 174.700 0.128 0.000 1.031 195 T CA -0.771 61.419 62.100 0.149 0.000 1.127 195 T CB 1.190 70.133 68.868 0.125 0.000 0.952 195 T HN 0.549 nan 8.240 nan 0.000 0.540 196 Q N 1.347 121.201 119.800 0.091 0.000 2.435 196 Q HA 0.014 4.355 4.340 0.000 0.000 0.207 196 Q C 0.973 176.989 176.000 0.027 0.000 0.956 196 Q CA 0.781 56.611 55.803 0.046 0.000 0.917 196 Q CB -0.418 28.325 28.738 0.009 0.000 0.997 196 Q HN 1.132 nan 8.270 nan 0.000 0.497 197 S N 0.552 116.286 115.700 0.057 0.000 3.405 197 S HA -0.229 4.241 4.470 0.000 0.000 0.373 197 S C -0.137 174.482 174.600 0.031 0.000 0.939 197 S CA 0.522 58.755 58.200 0.055 0.000 1.295 197 S CB -1.630 61.600 63.200 0.051 0.000 0.919 197 S HN 0.354 nan 8.310 nan 0.000 0.535 198 R N 0.757 121.285 120.500 0.046 0.000 2.604 198 R HA 0.505 4.845 4.340 0.000 0.000 0.287 198 R C -0.410 175.956 176.300 0.111 0.000 0.970 198 R CA -0.969 55.145 56.100 0.025 0.000 0.946 198 R CB 0.769 31.004 30.300 -0.108 0.000 1.127 198 R HN 0.361 nan 8.270 nan 0.000 0.473 199 D N 1.731 122.184 120.400 0.087 0.000 2.313 199 D HA -0.006 4.634 4.640 0.000 0.000 0.247 199 D C 0.973 177.367 176.300 0.156 0.000 1.094 199 D CA -0.265 53.791 54.000 0.093 0.000 0.925 199 D CB 1.418 42.250 40.800 0.054 0.000 1.188 199 D HN 0.199 nan 8.370 nan 0.000 0.430 200 L N 1.845 123.118 121.223 0.082 0.000 2.109 200 L HA -0.144 4.197 4.340 0.000 0.000 0.207 200 L C 2.006 178.916 176.870 0.066 0.000 1.086 200 L CA 1.558 56.431 54.840 0.055 0.000 0.760 200 L CB -0.462 41.557 42.059 -0.066 0.000 0.910 200 L HN 0.393 nan 8.230 nan 0.000 0.437 201 E N -0.443 119.782 120.200 0.041 0.000 2.418 201 E HA -0.144 4.206 4.350 0.000 0.000 0.197 201 E C 0.251 176.881 176.600 0.049 0.000 1.026 201 E CA 1.042 57.460 56.400 0.030 0.000 0.862 201 E CB -0.355 29.353 29.700 0.012 0.000 0.799 201 E HN 0.767 nan 8.360 nan 0.000 0.518 202 D N -0.548 119.896 120.400 0.075 0.000 2.594 202 D HA 0.031 4.671 4.640 0.000 0.000 0.256 202 D C -0.324 176.024 176.300 0.080 0.000 1.393 202 D CA -0.806 53.230 54.000 0.059 0.000 0.797 202 D CB -1.280 39.534 40.800 0.024 0.000 1.110 202 D HN -0.002 nan 8.370 nan 0.000 0.495 203 F N 2.114 122.058 119.950 -0.011 0.000 2.608 203 F HA 0.234 4.761 4.527 0.001 0.000 0.380 203 F C 0.300 176.099 175.800 -0.001 0.000 1.083 203 F CA 0.532 58.527 58.000 -0.008 0.000 1.266 203 F CB 0.476 39.468 39.000 -0.012 0.000 1.076 203 F HN -0.302 nan 8.300 nan 0.000 0.574 204 K N 7.652 127.807 120.400 -0.407 0.000 2.468 204 K HA 0.381 4.701 4.320 0.000 0.000 0.252 204 K C -2.686 173.716 176.600 -0.331 0.000 0.932 204 K CA -1.841 54.328 56.287 -0.197 0.000 0.794 204 K CB 2.145 34.572 32.500 -0.122 0.000 1.241 204 K HN 0.300 nan 8.250 nan 0.000 0.428 205 P HA 0.283 nan 4.420 nan 0.000 0.272 205 P C -0.389 176.883 177.300 -0.046 0.000 1.223 205 P CA -0.255 62.846 63.100 0.002 0.000 0.784 205 P CB 0.868 32.641 31.700 0.120 0.000 0.923 206 R N 0.080 120.559 120.500 -0.034 0.000 2.600 206 R HA 0.258 4.598 4.340 0.000 0.000 0.392 206 R C 0.277 176.585 176.300 0.013 0.000 1.032 206 R CA -0.091 55.992 56.100 -0.028 0.000 1.139 206 R CB 0.457 30.720 30.300 -0.061 0.000 1.400 206 R HN 0.681 nan 8.270 nan 0.000 0.566 207 S N -1.888 113.837 115.700 0.042 0.000 2.656 207 S HA 0.123 4.593 4.470 0.000 0.000 0.273 207 S C 0.283 174.941 174.600 0.097 0.000 1.168 207 S CA -0.836 57.403 58.200 0.064 0.000 0.817 207 S CB 1.835 65.074 63.200 0.065 0.000 1.146 207 S HN -0.083 nan 8.310 nan 0.000 0.475 208 Q N 0.433 120.304 119.800 0.117 0.000 2.119 208 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 208 Q C 1.969 178.108 176.000 0.231 0.000 0.972 208 Q CA 2.295 58.195 55.803 0.162 0.000 0.847 208 Q CB -0.438 28.398 28.738 0.163 0.000 0.903 208 Q HN 0.786 nan 8.270 nan 0.000 0.433 209 M N -0.394 119.328 119.600 0.203 0.000 2.117 209 M HA -0.183 4.298 4.480 0.000 0.000 0.262 209 M C 1.516 177.947 176.300 0.218 0.000 1.065 209 M CA 1.748 57.141 55.300 0.155 0.000 1.114 209 M CB -0.023 32.544 32.600 -0.055 0.000 1.361 209 M HN 0.226 nan 8.290 nan 0.000 0.408 210 E N -0.652 119.636 120.200 0.146 0.000 2.072 210 E HA -0.156 4.194 4.350 0.000 0.000 0.191 210 E C 1.825 178.551 176.600 0.211 0.000 0.985 210 E CA 1.861 58.347 56.400 0.143 0.000 0.801 210 E CB -0.158 29.610 29.700 0.113 0.000 0.750 210 E HN 0.564 nan 8.360 nan 0.000 0.452 211 T N 1.358 116.026 114.554 0.190 0.000 2.746 211 T HA -0.139 4.211 4.350 0.000 0.000 0.267 211 T C 1.268 176.095 174.700 0.213 0.000 1.039 211 T CA 1.480 63.687 62.100 0.179 0.000 1.142 211 T CB -0.300 68.653 68.868 0.142 0.000 0.866 211 T HN 0.070 nan 8.240 nan 0.000 0.444 212 D N 0.407 120.986 120.400 0.298 0.000 2.178 212 D HA -0.033 4.607 4.640 0.000 0.000 0.201 212 D C 1.570 178.099 176.300 0.382 0.000 0.980 212 D CA 0.551 54.795 54.000 0.406 0.000 0.842 212 D CB -0.406 40.777 40.800 0.639 0.000 0.948 212 D HN 0.336 nan 8.370 nan 0.000 0.472 213 F N 0.750 120.721 119.950 0.034 0.000 2.146 213 F HA -0.066 4.461 4.527 0.001 0.000 0.298 213 F C 1.958 177.652 175.800 -0.176 0.000 1.096 213 F CA 1.100 58.836 58.000 -0.440 0.000 1.275 213 F CB -0.092 38.509 39.000 -0.666 0.000 1.008 213 F HN -0.097 nan 8.300 nan 0.000 0.480 214 L N -0.312 120.936 121.223 0.041 0.000 2.156 214 L HA -0.121 4.219 4.340 0.000 0.000 0.208 214 L C 2.185 179.035 176.870 -0.033 0.000 1.095 214 L CA 1.336 56.170 54.840 -0.010 0.000 0.770 214 L CB -0.557 41.567 42.059 0.108 0.000 0.914 214 L HN 0.150 nan 8.230 nan 0.000 0.439 215 E N -0.104 120.111 120.200 0.026 0.000 2.086 215 E HA 0.045 4.396 4.350 0.000 0.000 0.190 215 E C 0.469 177.086 176.600 0.030 0.000 0.975 215 E CA 0.261 56.684 56.400 0.038 0.000 0.813 215 E CB 0.153 29.898 29.700 0.075 0.000 0.768 215 E HN 0.318 nan 8.360 nan 0.000 0.457 216 L N 1.168 122.425 121.223 0.057 0.000 2.399 216 L HA 0.354 4.694 4.340 0.000 0.000 0.266 216 L C 0.359 177.250 176.870 0.036 0.000 1.114 216 L CA -1.021 53.869 54.840 0.084 0.000 0.804 216 L CB 0.636 42.813 42.059 0.196 0.000 1.146 216 L HN 0.009 nan 8.230 nan 0.000 0.451 217 A N 2.334 125.174 122.820 0.034 0.000 2.466 217 A HA 0.066 4.387 4.320 0.000 0.000 0.238 217 A C 1.206 178.790 177.584 0.000 0.000 1.074 217 A CA -0.093 51.942 52.037 -0.003 0.000 0.774 217 A CB 0.237 19.233 19.000 -0.005 0.000 1.015 217 A HN 0.996 nan 8.150 nan 0.000 0.498 218 M N 0.292 119.815 119.600 -0.129 0.000 2.110 218 M HA -0.234 4.246 4.480 0.000 0.000 0.257 218 M C 1.209 177.473 176.300 -0.060 0.000 1.071 218 M CA 2.568 57.671 55.300 -0.327 0.000 1.096 218 M CB -0.360 31.863 32.600 -0.628 0.000 1.300 218 M HN 0.863 nan 8.290 nan 0.000 0.411 219 D N -0.268 120.107 120.400 -0.042 0.000 2.117 219 D HA -0.173 4.467 4.640 0.000 0.000 0.197 219 D C 1.865 178.202 176.300 0.062 0.000 0.987 219 D CA 1.409 55.416 54.000 0.012 0.000 0.829 219 D CB -0.367 40.428 40.800 -0.009 0.000 0.961 219 D HN 0.557 nan 8.370 nan 0.000 0.460 220 E N -0.221 120.025 120.200 0.077 0.000 2.058 220 E HA -0.185 4.166 4.350 0.000 0.000 0.194 220 E C 1.973 178.670 176.600 0.162 0.000 0.997 220 E CA 0.698 57.155 56.400 0.095 0.000 0.801 220 E CB -0.174 29.584 29.700 0.096 0.000 0.746 220 E HN 0.215 nan 8.360 nan 0.000 0.450 221 F N 1.201 121.229 119.950 0.130 0.000 2.075 221 F HA -0.182 4.346 4.527 0.000 0.000 0.297 221 F C 2.043 178.007 175.800 0.272 0.000 1.113 221 F CA 1.381 59.542 58.000 0.268 0.000 1.218 221 F CB -0.186 39.007 39.000 0.320 0.000 0.984 221 F HN -0.071 nan 8.300 nan 0.000 0.472 222 I N 0.239 120.979 120.570 0.283 0.000 2.194 222 I HA -0.370 3.800 4.170 0.000 0.000 0.246 222 I C 2.562 178.668 176.117 -0.018 0.000 1.093 222 I CA 1.977 63.343 61.300 0.110 0.000 1.355 222 I CB -0.667 37.429 38.000 0.160 0.000 1.046 222 I HN 0.340 nan 8.210 nan 0.000 0.413 223 Q N 0.865 120.664 119.800 -0.002 0.000 2.049 223 Q HA -0.250 4.090 4.340 0.000 0.000 0.198 223 Q C 2.314 178.249 176.000 -0.109 0.000 0.971 223 Q CA 1.427 57.206 55.803 -0.040 0.000 0.833 223 Q CB -0.033 28.693 28.738 -0.021 0.000 0.896 223 Q HN 0.220 nan 8.270 nan 0.000 0.434 224 R N -0.715 119.696 120.500 -0.149 0.000 2.139 224 R HA -0.175 4.166 4.340 0.000 0.000 0.243 224 R C 0.506 176.456 176.300 -0.583 0.000 1.145 224 R CA 1.673 57.575 56.100 -0.330 0.000 0.976 224 R CB -0.182 29.922 30.300 -0.326 0.000 0.866 224 R HN 0.386 nan 8.270 nan 0.000 0.449 225 Y N 1.216 121.309 120.300 -0.344 0.000 2.636 225 Y HA 0.228 4.778 4.550 0.000 0.000 0.260 225 Y C -0.340 175.409 175.900 -0.253 0.000 1.177 225 Y CA -0.584 57.303 58.100 -0.354 0.000 1.209 225 Y CB 0.192 38.290 38.460 -0.602 0.000 1.166 225 Y HN -0.020 nan 8.280 nan 0.000 0.531 226 K N 0.517 120.860 120.400 -0.095 0.000 4.462 226 K HA -0.239 4.081 4.320 0.000 0.000 0.278 226 K C -0.195 176.407 176.600 0.002 0.000 0.789 226 K CA 0.692 56.956 56.287 -0.039 0.000 0.765 226 K CB -1.716 30.768 32.500 -0.027 0.000 1.839 226 K HN 0.551 nan 8.250 nan 0.000 0.418 227 L N 0.984 122.200 121.223 -0.011 0.000 2.906 227 L HA 0.028 4.368 4.340 0.000 0.000 0.255 227 L C 0.713 177.699 176.870 0.193 0.000 1.166 227 L CA -0.490 54.367 54.840 0.028 0.000 0.977 227 L CB 0.160 42.028 42.059 -0.318 0.000 1.313 227 L HN 0.443 nan 8.230 nan 0.000 0.549 228 E N 0.923 121.195 120.200 0.120 0.000 2.465 228 E HA 0.080 4.431 4.350 0.000 0.000 0.260 228 E C 0.974 177.606 176.600 0.054 0.000 0.980 228 E CA 0.874 57.325 56.400 0.084 0.000 0.927 228 E CB 0.770 30.487 29.700 0.028 0.000 0.934 228 E HN 0.277 nan 8.360 nan 0.000 0.459 229 G N 3.108 111.919 108.800 0.019 0.000 2.234 229 G HA2 -0.336 3.624 3.960 0.000 0.000 0.235 229 G HA3 -0.336 3.624 3.960 0.000 0.000 0.235 229 G C 0.383 175.254 174.900 -0.048 0.000 0.997 229 G CA 0.213 45.271 45.100 -0.071 0.000 0.623 229 G HN 0.522 nan 8.290 nan 0.000 0.514 230 Y N 0.934 121.342 120.300 0.180 0.000 2.462 230 Y HA 0.471 5.022 4.550 0.001 0.000 0.293 230 Y C 1.974 178.116 175.900 0.403 0.000 1.195 230 Y CA 0.758 59.010 58.100 0.252 0.000 1.276 230 Y CB 0.183 38.780 38.460 0.228 0.000 1.082 230 Y HN 1.214 nan 8.280 nan 0.000 0.514 231 A N -1.163 121.923 122.820 0.445 0.000 2.832 231 A HA -0.304 4.016 4.320 0.000 0.000 0.280 231 A C 1.147 179.024 177.584 0.489 0.000 1.464 231 A CA 0.957 53.238 52.037 0.406 0.000 0.804 231 A CB -2.589 16.623 19.000 0.353 0.000 1.020 231 A HN 0.477 nan 8.150 nan 0.000 0.563 232 F N 1.002 121.167 119.950 0.357 0.000 2.161 232 F HA -0.183 4.344 4.527 0.000 0.000 0.300 232 F C 2.500 178.581 175.800 0.468 0.000 1.089 232 F CA 1.985 60.247 58.000 0.438 0.000 1.282 232 F CB -0.083 39.247 39.000 0.550 0.000 1.010 232 F HN 0.687 nan 8.300 nan 0.000 0.485 233 E N -0.119 120.373 120.200 0.487 0.000 2.265 233 E HA -0.151 4.199 4.350 0.000 0.000 0.196 233 E C 1.857 178.588 176.600 0.219 0.000 0.996 233 E CA 1.372 57.943 56.400 0.286 0.000 0.832 233 E CB -0.660 29.122 29.700 0.137 0.000 0.756 233 E HN 0.381 nan 8.360 nan 0.000 0.491 234 A N 0.289 123.245 122.820 0.227 0.000 2.229 234 A HA 0.335 4.655 4.320 0.000 0.000 0.211 234 A C 2.022 179.702 177.584 0.161 0.000 1.193 234 A CA -0.115 52.022 52.037 0.166 0.000 0.879 234 A CB 0.129 19.240 19.000 0.184 0.000 0.911 234 A HN 0.164 nan 8.150 nan 0.000 0.492 235 I N -1.538 119.149 120.570 0.194 0.000 3.136 235 I HA 0.022 4.193 4.170 0.000 0.000 0.262 235 I C 1.924 178.027 176.117 -0.023 0.000 1.132 235 I CA 0.592 62.028 61.300 0.227 0.000 1.450 235 I CB 0.088 38.266 38.000 0.296 0.000 1.315 235 I HN 0.040 nan 8.210 nan 0.000 0.460 236 V N -0.427 119.398 119.914 -0.147 0.000 2.575 236 V HA -0.098 4.023 4.120 0.000 0.000 0.242 236 V C 2.133 178.133 176.094 -0.157 0.000 1.045 236 V CA 1.218 63.317 62.300 -0.335 0.000 1.065 236 V CB -0.575 30.840 31.823 -0.680 0.000 0.717 236 V HN 0.245 nan 8.190 nan 0.000 0.467 237 Y N 1.483 121.812 120.300 0.049 0.000 2.242 237 Y HA 0.314 4.865 4.550 0.000 0.000 0.291 237 Y C 1.623 177.513 175.900 -0.017 0.000 1.137 237 Y CA 1.278 59.438 58.100 0.099 0.000 1.181 237 Y CB -0.309 38.219 38.460 0.114 0.000 0.989 237 Y HN 0.390 nan 8.280 nan 0.000 0.527 238 G N 1.321 110.111 108.800 -0.016 0.000 3.436 238 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 238 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 238 G C -1.434 173.143 174.900 -0.538 0.000 1.039 238 G CA -0.398 44.497 45.100 -0.342 0.000 0.879 238 G HN 0.205 nan 8.290 nan 0.000 0.478 239 D N 1.603 121.688 120.400 -0.526 0.000 2.274 239 D HA 0.618 5.258 4.640 0.000 0.000 0.239 239 D C 0.655 176.643 176.300 -0.519 0.000 1.104 239 D CA -0.895 52.894 54.000 -0.351 0.000 0.840 239 D CB 0.577 41.318 40.800 -0.098 0.000 1.100 239 D HN 0.160 nan 8.370 nan 0.000 0.477 240 F N 1.231 121.183 119.950 0.003 0.000 2.661 240 F HA 0.069 4.596 4.527 0.000 0.000 0.306 240 F C 2.322 178.092 175.800 -0.050 0.000 1.094 240 F CA -0.238 57.757 58.000 -0.009 0.000 1.254 240 F CB 0.205 39.196 39.000 -0.014 0.000 1.040 240 F HN 0.347 nan 8.300 nan 0.000 0.562 241 S N -1.570 114.121 115.700 -0.015 0.000 2.489 241 S HA 0.001 4.472 4.470 0.000 0.000 0.228 241 S C 0.382 174.784 174.600 -0.330 0.000 0.995 241 S CA 0.449 58.529 58.200 -0.200 0.000 0.934 241 S CB -0.676 62.323 63.200 -0.334 0.000 0.771 241 S HN 0.393 nan 8.310 nan 0.000 0.522 242 H N -1.082 118.009 119.070 0.035 0.000 2.693 242 H HA 0.651 5.207 4.556 0.000 0.000 0.348 242 H C 1.717 177.065 175.328 0.032 0.000 1.222 242 H CA -0.421 55.640 56.048 0.021 0.000 1.270 242 H CB 0.698 30.459 29.762 -0.001 0.000 1.798 242 H HN 0.092 nan 8.280 nan 0.000 0.592 243 G N -0.339 108.561 108.800 0.168 0.000 2.491 243 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 243 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 243 G C 0.452 175.409 174.900 0.096 0.000 1.180 243 G CA 0.576 45.737 45.100 0.103 0.000 0.774 243 G HN 0.539 nan 8.290 nan 0.000 0.562 244 Q N 0.280 120.127 119.800 0.079 0.000 2.261 244 Q HA 0.464 4.804 4.340 0.000 0.000 0.252 244 Q C -0.568 175.463 176.000 0.051 0.000 0.915 244 Q CA -0.827 55.005 55.803 0.049 0.000 0.915 244 Q CB 1.374 30.111 28.738 -0.002 0.000 1.204 244 Q HN 0.304 nan 8.270 nan 0.000 0.421 245 L N 0.378 121.617 121.223 0.027 0.000 2.357 245 L HA 0.835 5.175 4.340 0.000 0.000 0.273 245 L C 0.188 176.990 176.870 -0.114 0.000 1.080 245 L CA -0.286 54.523 54.840 -0.052 0.000 0.803 245 L CB 1.024 43.043 42.059 -0.066 0.000 1.174 245 L HN 0.505 nan 8.230 nan 0.000 0.443 246 G N -0.548 108.142 108.800 -0.184 0.000 2.597 246 G HA2 0.683 4.643 3.960 0.000 0.000 0.317 246 G HA3 0.683 4.643 3.960 0.000 0.000 0.317 246 G C 0.049 174.773 174.900 -0.293 0.000 1.230 246 G CA -0.461 44.529 45.100 -0.184 0.000 0.996 246 G HN 1.234 nan 8.290 nan 0.000 0.490 247 G N -0.695 107.905 108.800 -0.333 0.000 2.550 247 G HA2 -0.084 3.877 3.960 0.000 0.000 0.277 247 G HA3 -0.084 3.877 3.960 0.000 0.000 0.277 247 G C 0.693 175.235 174.900 -0.596 0.000 1.190 247 G CA 0.151 44.992 45.100 -0.431 0.000 0.971 247 G HN 1.842 nan 8.290 nan 0.000 0.559 248 L N -0.832 120.180 121.223 -0.352 0.000 3.737 248 L HA -0.264 4.076 4.340 0.000 0.000 0.418 248 L C 1.322 178.076 176.870 -0.192 0.000 1.216 248 L CA 1.225 55.925 54.840 -0.233 0.000 0.915 248 L CB -1.747 40.218 42.059 -0.155 0.000 1.834 248 L HN 0.778 nan 8.230 nan 0.000 0.943 249 H N -1.169 117.839 119.070 -0.104 0.000 2.482 249 H HA 0.243 4.799 4.556 0.000 0.000 0.286 249 H C 0.916 176.161 175.328 -0.138 0.000 1.017 249 H CA 0.257 56.260 56.048 -0.074 0.000 1.322 249 H CB 0.311 30.058 29.762 -0.025 0.000 1.426 249 H HN 0.319 nan 8.280 nan 0.000 0.546 250 L N 0.178 121.299 121.223 -0.170 0.000 2.334 250 L HA 0.138 4.478 4.340 0.000 0.000 0.272 250 L C 1.151 177.914 176.870 -0.180 0.000 1.020 250 L CA -0.681 54.021 54.840 -0.230 0.000 0.812 250 L CB 1.321 43.102 42.059 -0.462 0.000 1.264 250 L HN 0.132 nan 8.230 nan 0.000 0.439 251 M N 1.581 121.112 119.600 -0.114 0.000 2.117 251 M HA -0.172 4.309 4.480 0.000 0.000 0.262 251 M C 1.772 177.858 176.300 -0.358 0.000 1.065 251 M CA 1.930 57.162 55.300 -0.115 0.000 1.114 251 M CB -0.346 32.294 32.600 0.068 0.000 1.361 251 M HN 0.635 nan 8.290 nan 0.000 0.408 252 I N -0.501 119.821 120.570 -0.412 0.000 2.361 252 I HA -0.157 4.013 4.170 0.000 0.000 0.251 252 I C 2.040 177.919 176.117 -0.396 0.000 1.133 252 I CA 1.597 62.505 61.300 -0.653 0.000 1.413 252 I CB -0.675 37.080 38.000 -0.409 0.000 1.073 252 I HN 0.447 nan 8.210 nan 0.000 0.424 253 G N 0.763 109.372 108.800 -0.318 0.000 2.442 253 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 253 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 253 G C 1.502 176.360 174.900 -0.070 0.000 1.141 253 G CA 0.790 45.825 45.100 -0.108 0.000 0.763 253 G HN 0.346 nan 8.290 nan 0.000 0.554 254 L N 1.123 122.258 121.223 -0.147 0.000 2.027 254 L HA 0.102 4.442 4.340 0.000 0.000 0.206 254 L C 3.322 180.095 176.870 -0.161 0.000 1.074 254 L CA 1.649 56.424 54.840 -0.109 0.000 0.745 254 L CB -0.622 41.356 42.059 -0.136 0.000 0.898 254 L HN 0.247 nan 8.230 nan 0.000 0.433 255 A N -0.680 121.935 122.820 -0.341 0.000 1.986 255 A HA -0.307 4.013 4.320 0.000 0.000 0.220 255 A C 2.419 179.888 177.584 -0.192 0.000 1.171 255 A CA 2.155 53.961 52.037 -0.384 0.000 0.640 255 A CB -0.580 17.835 19.000 -0.974 0.000 0.811 255 A HN 0.386 nan 8.150 nan 0.000 0.451 256 K N -1.104 119.218 120.400 -0.130 0.000 2.097 256 K HA -0.131 4.190 4.320 0.000 0.000 0.205 256 K C 2.391 178.961 176.600 -0.050 0.000 1.050 256 K CA 0.932 57.178 56.287 -0.069 0.000 0.938 256 K CB -0.134 32.317 32.500 -0.082 0.000 0.718 256 K HN 0.251 nan 8.250 nan 0.000 0.442 257 R N 0.444 120.929 120.500 -0.026 0.000 2.066 257 R HA -0.037 4.303 4.340 0.000 0.000 0.232 257 R C 2.246 178.489 176.300 -0.095 0.000 1.131 257 R CA 1.598 57.663 56.100 -0.059 0.000 0.955 257 R CB -0.599 29.678 30.300 -0.039 0.000 0.851 257 R HN 0.177 nan 8.270 nan 0.000 0.432 258 S N 1.441 117.091 115.700 -0.084 0.000 2.402 258 S HA -0.197 4.273 4.470 0.000 0.000 0.233 258 S C 1.868 176.432 174.600 -0.060 0.000 1.030 258 S CA 1.166 59.319 58.200 -0.077 0.000 1.003 258 S CB -0.201 62.955 63.200 -0.073 0.000 0.813 258 S HN 0.401 nan 8.310 nan 0.000 0.477 259 Q N 0.539 120.308 119.800 -0.051 0.000 2.133 259 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 259 Q C 1.428 177.403 176.000 -0.041 0.000 0.991 259 Q CA 1.760 57.543 55.803 -0.034 0.000 0.867 259 Q CB -0.161 28.561 28.738 -0.028 0.000 0.911 259 Q HN 0.590 nan 8.270 nan 0.000 0.417 260 D N -0.717 119.648 120.400 -0.060 0.000 2.468 260 D HA 0.021 4.661 4.640 0.000 0.000 0.243 260 D C 0.676 176.929 176.300 -0.078 0.000 0.994 260 D CA 0.876 54.837 54.000 -0.065 0.000 0.932 260 D CB 0.213 40.969 40.800 -0.073 0.000 1.078 260 D HN 0.149 nan 8.370 nan 0.000 0.473 261 S N 0.631 116.266 115.700 -0.108 0.000 2.570 261 S HA 0.629 5.099 4.470 0.000 0.000 0.286 261 S C -2.930 171.596 174.600 -0.123 0.000 1.099 261 S CA -1.360 56.770 58.200 -0.117 0.000 0.913 261 S CB 2.809 65.921 63.200 -0.146 0.000 1.085 261 S HN -0.175 nan 8.310 nan 0.000 0.480 262 P HA 0.497 nan 4.420 nan 0.000 0.276 262 P C -1.241 176.001 177.300 -0.096 0.000 1.244 262 P CA -0.648 62.399 63.100 -0.088 0.000 0.801 262 P CB 0.568 32.227 31.700 -0.068 0.000 1.006 263 L N 1.117 122.292 121.223 -0.080 0.000 2.362 263 L HA 0.476 4.816 4.340 0.000 0.000 0.275 263 L C 0.676 177.508 176.870 -0.063 0.000 0.998 263 L CA -0.857 53.946 54.840 -0.061 0.000 0.820 263 L CB 2.010 44.044 42.059 -0.040 0.000 1.270 263 L HN 0.303 nan 8.230 nan 0.000 0.415 264 K N 3.039 123.404 120.400 -0.058 0.000 2.297 264 K HA 0.460 4.781 4.320 0.000 0.000 0.286 264 K C -1.338 175.229 176.600 -0.055 0.000 1.053 264 K CA -0.562 55.685 56.287 -0.067 0.000 0.940 264 K CB 0.758 33.206 32.500 -0.087 0.000 1.019 264 K HN 0.374 nan 8.250 nan 0.000 0.475 265 L N 4.815 126.007 121.223 -0.052 0.000 2.324 265 L HA 0.249 4.590 4.340 0.000 0.000 0.274 265 L C -0.562 176.370 176.870 0.104 0.000 1.012 265 L CA -0.011 54.822 54.840 -0.012 0.000 0.859 265 L CB 1.516 43.432 42.059 -0.239 0.000 1.224 265 L HN 0.623 nan 8.230 nan 0.000 0.429 266 E N 2.061 122.366 120.200 0.175 0.000 2.070 266 E HA 0.018 4.369 4.350 0.000 0.000 0.282 266 E C -0.462 176.350 176.600 0.353 0.000 1.104 266 E CA -0.159 56.381 56.400 0.233 0.000 0.876 266 E CB 0.686 30.512 29.700 0.211 0.000 1.055 266 E HN 0.296 nan 8.360 nan 0.000 0.401 267 D N 4.392 124.939 120.400 0.244 0.000 2.619 267 D HA -0.008 4.632 4.640 0.000 0.000 0.224 267 D C 0.663 176.937 176.300 -0.044 0.000 1.133 267 D CA -0.419 53.621 54.000 0.066 0.000 1.017 267 D CB -0.209 40.673 40.800 0.136 0.000 1.077 267 D HN 0.405 nan 8.370 nan 0.000 0.503 268 F N 1.265 121.254 119.950 0.065 0.000 2.269 268 F HA 0.049 4.577 4.527 0.001 0.000 0.301 268 F C 0.997 176.801 175.800 0.008 0.000 1.082 268 F CA -0.001 58.031 58.000 0.053 0.000 1.360 268 F CB -0.470 38.579 39.000 0.082 0.000 1.041 268 F HN 0.137 nan 8.300 nan 0.000 0.512 269 I N 3.499 123.898 120.570 -0.286 0.000 2.620 269 I HA 0.401 4.571 4.170 0.000 0.000 0.280 269 I C -2.650 173.355 176.117 -0.187 0.000 1.143 269 I CA -3.450 57.761 61.300 -0.149 0.000 1.163 269 I CB 0.351 38.287 38.000 -0.107 0.000 1.461 269 I HN -0.195 nan 8.210 nan 0.000 0.530 270 P HA 0.144 nan 4.420 nan 0.000 0.237 270 P C -0.754 176.502 177.300 -0.073 0.000 1.788 270 P CA 0.058 63.108 63.100 -0.084 0.000 1.061 270 P CB -0.230 31.451 31.700 -0.030 0.000 1.967 271 M N 0.478 120.022 119.600 -0.093 0.000 2.550 271 M HA 0.491 4.972 4.480 0.000 0.000 0.292 271 M C -1.491 174.768 176.300 -0.067 0.000 1.221 271 M CA -0.744 54.512 55.300 -0.073 0.000 0.873 271 M CB 2.481 35.038 32.600 -0.072 0.000 1.727 271 M HN -0.227 nan 8.290 nan 0.000 0.459 272 D N 2.636 123.014 120.400 -0.037 0.000 2.424 272 D HA 0.445 5.085 4.640 0.000 0.000 0.244 272 D C -0.982 175.307 176.300 -0.017 0.000 1.134 272 D CA 0.948 54.940 54.000 -0.012 0.000 0.881 272 D CB 0.727 41.537 40.800 0.017 0.000 1.191 272 D HN 0.765 nan 8.370 nan 0.000 0.445 273 S N 0.825 116.516 115.700 -0.015 0.000 2.547 273 S HA 0.280 4.750 4.470 0.000 0.000 0.270 273 S C 0.890 175.499 174.600 0.014 0.000 1.150 273 S CA -0.774 57.422 58.200 -0.007 0.000 0.850 273 S CB 1.372 64.549 63.200 -0.039 0.000 1.118 273 S HN 0.311 nan 8.310 nan 0.000 0.461 274 T N 1.078 115.651 114.554 0.032 0.000 2.624 274 T HA -0.069 4.282 4.350 0.000 0.000 0.268 274 T C 0.778 175.502 174.700 0.039 0.000 1.041 274 T CA 1.863 63.994 62.100 0.052 0.000 1.159 274 T CB -0.299 68.604 68.868 0.058 0.000 0.863 274 T HN 0.630 nan 8.240 nan 0.000 0.434 275 V N 2.588 122.504 119.914 0.003 0.000 2.407 275 V HA 0.389 4.510 4.120 0.000 0.000 0.278 275 V C 0.014 176.068 176.094 -0.067 0.000 1.037 275 V CA -0.748 61.540 62.300 -0.019 0.000 0.900 275 V CB 1.514 33.304 31.823 -0.055 0.000 0.983 275 V HN 0.128 nan 8.190 nan 0.000 0.459 276 K N 3.401 123.752 120.400 -0.082 0.000 2.259 276 K HA 0.528 4.849 4.320 0.000 0.000 0.249 276 K C -0.883 175.528 176.600 -0.316 0.000 0.942 276 K CA -0.665 55.465 56.287 -0.262 0.000 0.816 276 K CB 2.066 34.382 32.500 -0.307 0.000 1.155 276 K HN 0.577 nan 8.250 nan 0.000 0.428 277 N N 2.321 120.715 118.700 -0.510 0.000 2.392 277 N HA 0.326 5.067 4.740 0.000 0.000 0.283 277 N C -1.080 174.062 175.510 -0.614 0.000 1.003 277 N CA -0.350 52.492 53.050 -0.348 0.000 0.892 277 N CB 1.266 39.686 38.487 -0.111 0.000 1.193 277 N HN 0.356 nan 8.380 nan 0.000 0.487 278 Y N 0.534 120.867 120.300 0.056 0.000 2.409 278 Y HA 0.320 4.870 4.550 0.000 0.000 0.343 278 Y C -0.139 176.015 175.900 0.423 0.000 0.973 278 Y CA -0.976 57.210 58.100 0.144 0.000 1.064 278 Y CB 2.110 40.620 38.460 0.083 0.000 1.207 278 Y HN 0.435 nan 8.280 nan 0.000 0.452 279 F N 5.747 125.999 119.950 0.503 0.000 2.462 279 F HA 0.461 4.988 4.527 0.000 0.000 0.354 279 F C -0.724 175.204 175.800 0.213 0.000 1.192 279 F CA -0.557 57.636 58.000 0.321 0.000 1.173 279 F CB -0.109 39.048 39.000 0.261 0.000 1.402 279 F HN 0.358 nan 8.300 nan 0.000 0.595 280 I N 4.981 125.837 120.570 0.477 0.000 2.385 280 I HA 0.242 4.412 4.170 0.000 0.000 0.294 280 I C -0.097 176.106 176.117 0.144 0.000 0.988 280 I CA -0.359 61.068 61.300 0.211 0.000 1.265 280 I CB 1.857 39.970 38.000 0.190 0.000 1.388 280 I HN 0.380 nan 8.210 nan 0.000 0.480 281 T N 3.609 118.175 114.554 0.021 0.000 2.824 281 T HA 0.187 4.537 4.350 0.000 0.000 0.282 281 T C -0.782 173.936 174.700 0.029 0.000 0.993 281 T CA -0.509 61.601 62.100 0.016 0.000 0.967 281 T CB 1.355 70.175 68.868 -0.081 0.000 0.960 281 T HN 0.531 nan 8.240 nan 0.000 0.441 282 D N 2.017 122.459 120.400 0.069 0.000 2.347 282 D HA 0.519 5.160 4.640 0.000 0.000 0.235 282 D C 1.193 177.458 176.300 -0.059 0.000 1.149 282 D CA -0.465 53.535 54.000 0.000 0.000 0.850 282 D CB 0.770 41.596 40.800 0.043 0.000 1.061 282 D HN 0.521 nan 8.370 nan 0.000 0.487 283 A N 3.715 126.483 122.820 -0.088 0.000 1.908 283 A HA -0.244 4.076 4.320 0.000 0.000 0.218 283 A C 1.926 179.459 177.584 -0.085 0.000 1.181 283 A CA 1.348 53.338 52.037 -0.078 0.000 0.627 283 A CB -0.547 18.406 19.000 -0.078 0.000 0.818 283 A HN 0.745 nan 8.150 nan 0.000 0.445 284 Q N -2.019 117.704 119.800 -0.129 0.000 2.291 284 Q HA -0.103 4.238 4.340 0.000 0.000 0.205 284 Q C 1.601 177.545 176.000 -0.092 0.000 0.970 284 Q CA 1.649 57.379 55.803 -0.122 0.000 0.876 284 Q CB 0.049 28.681 28.738 -0.175 0.000 0.935 284 Q HN 0.600 nan 8.270 nan 0.000 0.455 285 T N -3.159 111.347 114.554 -0.079 0.000 3.105 285 T HA 0.258 4.608 4.350 0.000 0.000 0.257 285 T C 0.731 175.436 174.700 0.008 0.000 0.949 285 T CA 0.785 62.866 62.100 -0.033 0.000 0.959 285 T CB 0.576 69.430 68.868 -0.024 0.000 1.205 285 T HN 0.462 nan 8.240 nan 0.000 0.496 286 G N 1.347 110.156 108.800 0.015 0.000 2.213 286 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 286 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 286 G C 0.372 175.315 174.900 0.073 0.000 0.991 286 G CA 0.559 45.679 45.100 0.033 0.000 0.629 286 G HN 0.735 nan 8.290 nan 0.000 0.517 287 S N 0.708 116.477 115.700 0.115 0.000 2.549 287 S HA 0.571 5.041 4.470 0.000 0.000 0.286 287 S C 0.530 175.232 174.600 0.170 0.000 1.314 287 S CA 1.189 59.484 58.200 0.160 0.000 1.062 287 S CB 0.565 63.910 63.200 0.242 0.000 0.865 287 S HN 1.976 nan 8.310 nan 0.000 0.498 288 S N 3.708 119.501 115.700 0.156 0.000 2.596 288 S HA 0.687 5.157 4.470 0.000 0.000 0.270 288 S C -1.398 173.316 174.600 0.190 0.000 1.155 288 S CA -1.044 57.272 58.200 0.195 0.000 0.827 288 S CB 1.724 65.055 63.200 0.218 0.000 1.130 288 S HN 0.786 nan 8.310 nan 0.000 0.467 289 K N 0.678 121.230 120.400 0.254 0.000 2.550 289 K HA 0.518 4.838 4.320 0.000 0.000 0.252 289 K C -1.337 175.336 176.600 0.121 0.000 0.943 289 K CA -0.689 55.678 56.287 0.134 0.000 0.806 289 K CB 1.585 34.123 32.500 0.065 0.000 1.289 289 K HN 0.935 nan 8.250 nan 0.000 0.435 290 C N 2.583 121.709 119.300 -0.289 0.000 2.637 290 C HA 0.231 4.692 4.460 0.000 0.000 0.418 290 C C 0.188 175.055 174.990 -0.206 0.000 1.319 290 C CA -0.696 57.927 59.018 -0.659 0.000 1.949 290 C CB -0.529 26.672 27.740 -0.899 0.000 2.639 290 C HN 0.702 nan 8.230 nan 0.000 0.594 291 V N 2.172 122.081 119.914 -0.009 0.000 5.406 291 V HA -0.197 3.924 4.120 0.000 0.000 0.323 291 V C 0.079 176.260 176.094 0.145 0.000 0.668 291 V CA 0.185 62.586 62.300 0.169 0.000 1.227 291 V CB -2.110 29.743 31.823 0.049 0.000 1.455 291 V HN 1.066 nan 8.190 nan 0.000 0.456 292 C N 5.570 125.000 119.300 0.217 0.000 2.251 292 C HA 0.595 5.055 4.460 0.000 0.000 0.323 292 C C 1.050 176.151 174.990 0.185 0.000 1.241 292 C CA -0.100 59.026 59.018 0.180 0.000 1.601 292 C CB 0.649 28.498 27.740 0.182 0.000 2.251 292 C HN 1.058 nan 8.230 nan 0.000 0.488 293 S N 2.777 118.579 115.700 0.170 0.000 2.510 293 S HA 0.526 4.996 4.470 0.000 0.000 0.279 293 S C -0.558 174.150 174.600 0.180 0.000 1.284 293 S CA -0.445 57.832 58.200 0.128 0.000 1.059 293 S CB 0.465 63.711 63.200 0.077 0.000 0.901 293 S HN 0.542 nan 8.310 nan 0.000 0.491 294 V N 4.720 124.724 119.914 0.150 0.000 2.443 294 V HA 0.529 4.650 4.120 0.000 0.000 0.293 294 V C -0.391 175.781 176.094 0.130 0.000 1.021 294 V CA -0.757 61.644 62.300 0.168 0.000 0.848 294 V CB 1.204 33.189 31.823 0.270 0.000 0.998 294 V HN 0.975 nan 8.190 nan 0.000 0.424 295 I N 2.614 123.246 120.570 0.103 0.000 2.433 295 I HA 0.636 4.806 4.170 0.000 0.000 0.292 295 I C -0.503 175.655 176.117 0.069 0.000 1.001 295 I CA -0.016 61.343 61.300 0.098 0.000 1.119 295 I CB 1.899 39.980 38.000 0.135 0.000 1.289 295 I HN 0.578 nan 8.210 nan 0.000 0.438 296 D N 7.514 127.968 120.400 0.090 0.000 2.494 296 D HA 0.325 4.965 4.640 0.000 0.000 0.217 296 D C -1.023 175.324 176.300 0.078 0.000 1.153 296 D CA 0.140 54.196 54.000 0.093 0.000 0.954 296 D CB 0.048 40.929 40.800 0.135 0.000 1.034 296 D HN 0.586 nan 8.370 nan 0.000 0.518 297 L N 3.088 124.334 121.223 0.038 0.000 2.325 297 L HA 0.359 4.700 4.340 0.000 0.000 0.278 297 L C 0.467 177.348 176.870 0.019 0.000 1.023 297 L CA -1.136 53.724 54.840 0.033 0.000 0.811 297 L CB 1.863 43.938 42.059 0.027 0.000 1.249 297 L HN 0.221 nan 8.230 nan 0.000 0.431 298 L N 3.491 124.736 121.223 0.036 0.000 2.601 298 L HA -0.111 4.229 4.340 0.000 0.000 0.277 298 L C 1.410 178.288 176.870 0.013 0.000 1.219 298 L CA 0.378 55.236 54.840 0.030 0.000 0.915 298 L CB 0.640 42.730 42.059 0.052 0.000 1.160 298 L HN 0.752 nan 8.230 nan 0.000 0.494 299 L N 3.252 124.466 121.223 -0.016 0.000 2.043 299 L HA -0.272 4.068 4.340 0.000 0.000 0.212 299 L C 1.713 178.622 176.870 0.065 0.000 1.075 299 L CA 2.036 56.861 54.840 -0.025 0.000 0.752 299 L CB -0.106 41.884 42.059 -0.114 0.000 0.891 299 L HN 0.773 nan 8.230 nan 0.000 0.432 300 D N -0.199 120.224 120.400 0.038 0.000 2.123 300 D HA -0.218 4.423 4.640 0.000 0.000 0.196 300 D C 1.749 178.062 176.300 0.022 0.000 0.992 300 D CA 1.381 55.402 54.000 0.035 0.000 0.833 300 D CB -0.225 40.601 40.800 0.044 0.000 0.954 300 D HN 0.325 nan 8.370 nan 0.000 0.455 301 D N -0.603 119.804 120.400 0.011 0.000 2.117 301 D HA -0.131 4.509 4.640 0.000 0.000 0.197 301 D C 1.715 177.875 176.300 -0.234 0.000 0.987 301 D CA 0.468 54.407 54.000 -0.102 0.000 0.829 301 D CB -0.436 40.289 40.800 -0.125 0.000 0.961 301 D HN 0.169 nan 8.370 nan 0.000 0.460 302 F N 1.190 120.998 119.950 -0.237 0.000 2.134 302 F HA -0.197 4.331 4.527 0.000 0.000 0.299 302 F C 2.246 177.959 175.800 -0.145 0.000 1.097 302 F CA 0.914 58.781 58.000 -0.223 0.000 1.264 302 F CB -0.279 38.615 39.000 -0.177 0.000 1.001 302 F HN -0.219 nan 8.300 nan 0.000 0.479 303 V N 0.417 120.364 119.914 0.055 0.000 2.287 303 V HA -0.348 3.772 4.120 0.000 0.000 0.248 303 V C 2.414 178.380 176.094 -0.213 0.000 1.053 303 V CA 2.379 64.663 62.300 -0.027 0.000 1.027 303 V CB -0.715 31.115 31.823 0.011 0.000 0.646 303 V HN 0.435 nan 8.190 nan 0.000 0.447 304 E N -0.189 119.915 120.200 -0.161 0.000 2.058 304 E HA -0.223 4.127 4.350 0.000 0.000 0.194 304 E C 2.282 178.748 176.600 -0.224 0.000 0.997 304 E CA 1.738 58.053 56.400 -0.141 0.000 0.801 304 E CB -0.069 29.616 29.700 -0.026 0.000 0.746 304 E HN 0.473 nan 8.360 nan 0.000 0.450 305 I N 1.107 121.467 120.570 -0.350 0.000 2.068 305 I HA -0.324 3.846 4.170 0.000 0.000 0.238 305 I C 2.748 178.557 176.117 -0.513 0.000 1.046 305 I CA 1.436 62.469 61.300 -0.445 0.000 1.306 305 I CB -0.942 36.659 38.000 -0.666 0.000 1.023 305 I HN 0.322 nan 8.210 nan 0.000 0.399 306 I N 0.388 120.512 120.570 -0.742 0.000 2.315 306 I HA -0.274 3.896 4.170 0.000 0.000 0.248 306 I C 2.580 178.469 176.117 -0.380 0.000 1.117 306 I CA 1.404 62.280 61.300 -0.708 0.000 1.404 306 I CB -0.135 37.389 38.000 -0.793 0.000 1.071 306 I HN 0.176 nan 8.210 nan 0.000 0.419 307 K N 0.088 120.223 120.400 -0.442 0.000 2.148 307 K HA -0.098 4.222 4.320 0.000 0.000 0.204 307 K C 1.620 178.152 176.600 -0.115 0.000 1.050 307 K CA 1.449 57.505 56.287 -0.385 0.000 0.942 307 K CB -0.114 32.119 32.500 -0.445 0.000 0.724 307 K HN 0.397 nan 8.250 nan 0.000 0.446 308 S N 1.066 116.685 115.700 -0.136 0.000 2.840 308 S HA 0.064 4.534 4.470 0.000 0.000 0.235 308 S C 0.092 174.657 174.600 -0.059 0.000 0.968 308 S CA -0.282 57.874 58.200 -0.073 0.000 1.026 308 S CB 0.038 63.198 63.200 -0.066 0.000 0.788 308 S HN 0.024 nan 8.310 nan 0.000 0.487 309 Q N 1.709 121.480 119.800 -0.048 0.000 2.306 309 Q HA 0.381 4.721 4.340 0.000 0.000 0.265 309 Q C -1.242 174.756 176.000 -0.004 0.000 1.022 309 Q CA -0.471 55.306 55.803 -0.044 0.000 0.853 309 Q CB 1.668 30.344 28.738 -0.104 0.000 1.327 309 Q HN 0.540 nan 8.270 nan 0.000 0.449 310 D N 1.306 121.697 120.400 -0.015 0.000 2.316 310 D HA 0.231 4.872 4.640 0.000 0.000 0.245 310 D C -0.124 176.161 176.300 -0.025 0.000 1.171 310 D CA -0.259 53.732 54.000 -0.015 0.000 0.856 310 D CB 0.509 41.298 40.800 -0.018 0.000 1.090 310 D HN 0.283 nan 8.370 nan 0.000 0.476 311 L N 3.340 124.546 121.223 -0.028 0.000 2.685 311 L HA 0.221 4.561 4.340 0.000 0.000 0.233 311 L C 1.993 178.834 176.870 -0.048 0.000 1.173 311 L CA -0.161 54.653 54.840 -0.044 0.000 0.961 311 L CB -0.331 41.688 42.059 -0.067 0.000 1.217 311 L HN 0.432 nan 8.230 nan 0.000 0.478 312 S N -0.421 115.256 115.700 -0.039 0.000 2.357 312 S HA 0.033 4.504 4.470 0.000 0.000 0.221 312 S C 1.085 175.658 174.600 -0.045 0.000 1.031 312 S CA 0.248 58.425 58.200 -0.037 0.000 0.982 312 S CB 0.127 63.310 63.200 -0.029 0.000 0.853 312 S HN 0.131 nan 8.310 nan 0.000 0.458 313 V N 3.604 123.485 119.914 -0.055 0.000 2.811 313 V HA 0.071 4.191 4.120 0.000 0.000 0.302 313 V C 1.662 177.702 176.094 -0.090 0.000 1.063 313 V CA -0.238 62.018 62.300 -0.074 0.000 1.088 313 V CB 0.689 32.457 31.823 -0.091 0.000 0.982 313 V HN 0.428 nan 8.190 nan 0.000 0.485 314 I N 2.247 122.760 120.570 -0.096 0.000 2.208 314 I HA -0.082 4.088 4.170 0.000 0.000 0.245 314 I C 1.040 177.014 176.117 -0.238 0.000 1.097 314 I CA 1.845 63.094 61.300 -0.086 0.000 1.363 314 I CB -0.602 37.376 38.000 -0.035 0.000 1.051 314 I HN 0.916 nan 8.210 nan 0.000 0.413 315 S N 0.724 116.170 115.700 -0.423 0.000 2.556 315 S HA 0.535 5.005 4.470 0.000 0.000 0.280 315 S C -0.771 173.546 174.600 -0.472 0.000 1.141 315 S CA -0.959 56.815 58.200 -0.710 0.000 0.883 315 S CB 2.633 64.723 63.200 -1.850 0.000 1.103 315 S HN 0.347 nan 8.310 nan 0.000 0.453 316 K N 0.845 121.036 120.400 -0.348 0.000 2.469 316 K HA 0.756 5.076 4.320 0.000 0.000 0.268 316 K C -1.539 174.966 176.600 -0.160 0.000 1.027 316 K CA -1.085 55.075 56.287 -0.211 0.000 0.893 316 K CB 1.499 33.925 32.500 -0.123 0.000 1.460 316 K HN 0.430 nan 8.250 nan 0.000 0.449 317 V N 1.689 121.543 119.914 -0.101 0.000 2.432 317 V HA 0.246 4.366 4.120 0.000 0.000 0.275 317 V C -0.630 175.463 176.094 -0.002 0.000 1.043 317 V CA -0.601 61.662 62.300 -0.062 0.000 0.925 317 V CB 1.308 33.098 31.823 -0.054 0.000 0.985 317 V HN 0.484 nan 8.190 nan 0.000 0.466 318 V N 6.292 126.240 119.914 0.056 0.000 2.409 318 V HA 0.451 4.571 4.120 0.000 0.000 0.291 318 V C -0.056 176.140 176.094 0.169 0.000 1.020 318 V CA -1.068 61.306 62.300 0.125 0.000 0.848 318 V CB 1.775 33.733 31.823 0.226 0.000 0.990 318 V HN 0.714 nan 8.190 nan 0.000 0.430 319 K N 4.202 124.675 120.400 0.121 0.000 2.253 319 K HA 0.571 4.892 4.320 0.000 0.000 0.277 319 K C -0.874 175.818 176.600 0.153 0.000 1.053 319 K CA -0.398 55.967 56.287 0.129 0.000 0.892 319 K CB 2.057 34.598 32.500 0.069 0.000 1.102 319 K HN 0.422 nan 8.250 nan 0.000 0.469 320 V N 2.810 122.862 119.914 0.230 0.000 2.417 320 V HA 0.178 4.298 4.120 0.000 0.000 0.291 320 V C 0.038 176.244 176.094 0.186 0.000 1.024 320 V CA -0.850 61.574 62.300 0.206 0.000 0.861 320 V CB 1.722 33.660 31.823 0.191 0.000 0.985 320 V HN 0.675 nan 8.190 nan 0.000 0.436 321 T N 6.790 121.423 114.554 0.133 0.000 2.738 321 T HA 0.567 4.917 4.350 0.000 0.000 0.294 321 T C -0.159 174.575 174.700 0.056 0.000 0.914 321 T CA 0.228 62.367 62.100 0.066 0.000 1.052 321 T CB -0.276 68.591 68.868 -0.002 0.000 0.897 321 T HN 0.402 nan 8.240 nan 0.000 0.522 322 I N 2.277 122.879 120.570 0.053 0.000 2.465 322 I HA 0.283 4.453 4.170 0.000 0.000 0.291 322 I C -0.169 175.927 176.117 -0.035 0.000 1.014 322 I CA -0.951 60.362 61.300 0.022 0.000 1.093 322 I CB 1.807 39.876 38.000 0.115 0.000 1.267 322 I HN 0.410 nan 8.210 nan 0.000 0.431 323 D N 5.448 125.768 120.400 -0.134 0.000 2.701 323 D HA -0.267 4.373 4.640 0.000 0.000 0.235 323 D C -0.121 176.208 176.300 0.049 0.000 1.155 323 D CA 1.134 55.133 54.000 -0.002 0.000 0.649 323 D CB -0.841 40.032 40.800 0.122 0.000 1.050 323 D HN 0.630 nan 8.370 nan 0.000 0.425 324 Y N -4.485 115.796 120.300 -0.033 0.000 4.753 324 Y HA -0.325 4.225 4.550 0.000 0.000 0.232 324 Y C 0.995 176.891 175.900 -0.008 0.000 1.029 324 Y CA 0.780 58.861 58.100 -0.032 0.000 1.996 324 Y CB -1.748 36.693 38.460 -0.031 0.000 1.602 324 Y HN 0.419 nan 8.280 nan 0.000 0.621 325 A N 0.081 122.972 122.820 0.119 0.000 2.337 325 A HA 0.658 4.979 4.320 0.000 0.000 0.331 325 A C -0.125 177.497 177.584 0.062 0.000 1.137 325 A CA -0.666 51.420 52.037 0.083 0.000 0.807 325 A CB 1.217 20.256 19.000 0.065 0.000 1.250 325 A HN 0.225 nan 8.150 nan 0.000 0.468 326 E N 1.952 122.181 120.200 0.050 0.000 2.055 326 E HA 0.386 4.736 4.350 0.000 0.000 0.274 326 E C -1.049 175.568 176.600 0.028 0.000 0.949 326 E CA -0.397 56.031 56.400 0.047 0.000 0.775 326 E CB 0.408 30.131 29.700 0.038 0.000 1.097 326 E HN 0.472 nan 8.360 nan 0.000 0.404 327 I N 2.873 123.474 120.570 0.051 0.000 2.359 327 I HA 0.183 4.353 4.170 0.000 0.000 0.294 327 I C 0.303 176.390 176.117 -0.049 0.000 0.987 327 I CA -0.563 60.717 61.300 -0.033 0.000 1.225 327 I CB 1.487 39.465 38.000 -0.036 0.000 1.366 327 I HN 0.328 nan 8.210 nan 0.000 0.466 328 S N 6.204 121.786 115.700 -0.197 0.000 2.475 328 S HA 0.602 5.072 4.470 0.000 0.000 0.281 328 S C -0.507 173.838 174.600 -0.425 0.000 1.198 328 S CA -0.273 57.824 58.200 -0.171 0.000 1.063 328 S CB 0.382 63.505 63.200 -0.130 0.000 0.972 328 S HN 0.257 nan 8.310 nan 0.000 0.486 329 F N 2.207 122.011 119.950 -0.244 0.000 2.507 329 F HA 0.544 5.072 4.527 0.000 0.000 0.327 329 F C 0.345 175.865 175.800 -0.468 0.000 1.068 329 F CA -1.057 56.646 58.000 -0.495 0.000 0.965 329 F CB 1.149 39.645 39.000 -0.840 0.000 1.192 329 F HN 0.188 nan 8.300 nan 0.000 0.476 330 M N 3.954 123.249 119.600 -0.508 0.000 2.129 330 M HA 0.332 4.812 4.480 0.000 0.000 0.348 330 M C -0.959 175.194 176.300 -0.245 0.000 1.116 330 M CA -0.292 54.742 55.300 -0.444 0.000 1.022 330 M CB 1.312 33.526 32.600 -0.644 0.000 1.599 330 M HN 0.444 nan 8.290 nan 0.000 0.449 331 L N 4.096 125.287 121.223 -0.054 0.000 2.294 331 L HA 0.440 4.780 4.340 0.000 0.000 0.283 331 L C -1.679 175.183 176.870 -0.015 0.000 1.015 331 L CA -0.345 54.624 54.840 0.214 0.000 0.831 331 L CB 0.900 43.119 42.059 0.266 0.000 1.217 331 L HN 0.701 nan 8.230 nan 0.000 0.420 332 W N 4.420 125.802 121.300 0.137 0.000 2.469 332 W HA 0.537 5.197 4.660 0.001 0.000 0.320 332 W C -0.230 176.325 176.519 0.060 0.000 1.086 332 W CA -0.154 57.247 57.345 0.095 0.000 1.211 332 W CB 1.611 31.147 29.460 0.126 0.000 1.298 332 W HN 0.406 nan 8.180 nan 0.000 0.525 333 C N 2.181 121.596 119.300 0.191 0.000 2.994 333 C HA 1.011 5.471 4.460 0.000 0.000 0.304 333 C C -0.009 174.964 174.990 -0.029 0.000 1.273 333 C CA -1.028 58.008 59.018 0.030 0.000 1.537 333 C CB 1.037 28.755 27.740 -0.036 0.000 2.001 333 C HN 0.627 nan 8.230 nan 0.000 0.471 334 K N 0.496 120.750 120.400 -0.242 0.000 2.553 334 K HA 0.607 4.927 4.320 0.000 0.000 0.250 334 K C -0.335 176.044 176.600 -0.368 0.000 0.953 334 K CA -0.279 55.866 56.287 -0.236 0.000 0.800 334 K CB 0.518 32.919 32.500 -0.165 0.000 1.243 334 K HN 0.854 nan 8.250 nan 0.000 0.435 335 D N 1.289 121.606 120.400 -0.138 0.000 2.751 335 D HA -0.195 4.445 4.640 0.000 0.000 0.233 335 D C 0.944 177.223 176.300 -0.034 0.000 1.149 335 D CA 2.511 56.482 54.000 -0.048 0.000 0.682 335 D CB -1.411 39.414 40.800 0.042 0.000 1.068 335 D HN 2.173 nan 8.370 nan 0.000 0.429 336 G N 0.578 109.327 108.800 -0.084 0.000 2.160 336 G HA2 -0.316 3.645 3.960 0.000 0.000 0.251 336 G HA3 -0.316 3.645 3.960 0.000 0.000 0.251 336 G C 0.142 175.019 174.900 -0.037 0.000 1.008 336 G CA 0.715 45.783 45.100 -0.054 0.000 0.724 336 G HN 1.019 nan 8.290 nan 0.000 0.514 337 H N -1.834 117.200 119.070 -0.060 0.000 2.690 337 H HA 0.658 5.214 4.556 0.000 0.000 0.368 337 H C -0.110 175.200 175.328 -0.029 0.000 1.150 337 H CA -0.836 55.153 56.048 -0.099 0.000 1.174 337 H CB 1.770 31.487 29.762 -0.076 0.000 1.684 337 H HN 0.126 nan 8.280 nan 0.000 0.538 338 V N 3.209 123.168 119.914 0.075 0.000 2.599 338 V HA -0.085 4.036 4.120 0.000 0.000 0.300 338 V C 1.133 177.387 176.094 0.265 0.000 1.034 338 V CA 0.316 62.703 62.300 0.145 0.000 1.115 338 V CB 0.795 32.724 31.823 0.176 0.000 0.934 338 V HN 0.843 nan 8.190 nan 0.000 0.485 339 E N 2.023 122.376 120.200 0.255 0.000 2.083 339 E HA 0.121 4.472 4.350 0.000 0.000 0.193 339 E C 0.717 177.508 176.600 0.317 0.000 0.950 339 E CA 0.719 57.286 56.400 0.280 0.000 0.849 339 E CB 0.457 30.302 29.700 0.242 0.000 0.827 339 E HN 0.683 nan 8.360 nan 0.000 0.465 340 T N -0.813 113.981 114.554 0.400 0.000 2.883 340 T HA 0.540 4.890 4.350 0.000 0.000 0.301 340 T C -2.065 172.998 174.700 0.605 0.000 1.158 340 T CA -0.592 61.789 62.100 0.469 0.000 1.007 340 T CB 0.986 70.094 68.868 0.401 0.000 1.186 340 T HN 0.047 nan 8.240 nan 0.000 0.499 341 F N 4.931 125.114 119.950 0.388 0.000 2.839 341 F HA 0.583 5.110 4.527 0.000 0.000 0.344 341 F C -1.870 174.070 175.800 0.233 0.000 1.242 341 F CA -0.659 57.491 58.000 0.251 0.000 1.091 341 F CB 1.015 40.144 39.000 0.213 0.000 1.374 341 F HN 0.716 nan 8.300 nan 0.000 0.553 342 Y N 4.496 124.653 120.300 -0.238 0.000 2.581 342 Y HA 0.760 5.310 4.550 0.001 0.000 0.337 342 Y C -3.159 172.558 175.900 -0.305 0.000 1.108 342 Y CA -3.178 54.727 58.100 -0.326 0.000 1.033 342 Y CB 0.935 39.188 38.460 -0.345 0.000 1.318 342 Y HN 0.208 nan 8.280 nan 0.000 0.459 343 P HA 0.245 nan 4.420 nan 0.000 0.269 343 P C -0.443 176.713 177.300 -0.240 0.000 1.215 343 P CA 0.113 62.809 63.100 -0.672 0.000 0.780 343 P CB 0.863 32.210 31.700 -0.590 0.000 0.898 344 K N 0.000 120.232 120.400 -0.280 0.000 2.780 344 K HA 0.000 4.320 4.320 0.000 0.000 0.191 344 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 344 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543