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 1knf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIRSLGYMGF AVSDVAAWRS FLTQKLGLME AGTTDNGDLF RIDSRAWRIA DATA SEQUENCE VQQGEVDDLA FAGYEVADAA GLAQMADKLK QAGIAVTTGD ASLARRRGVT DATA SEQUENCE GLITFADPFG LPLEIYYGAS EVFEKPFLPG AAVSGFLTGE QGLGHFVRCV DATA SEQUENCE PDSDKALAFY TDVLGFQLSD VIDMKMGPDV TVPAYFLHCN ERHHTLAIAA DATA SEQUENCE FPLPKRIHHF MLEVASLDDV GFAFDRVDAD GLITSTLGRH TNDHMVSFYA DATA SEQUENCE STPSGVEVEY GWSARTVDRS WVVVRHDSPS MWGHKSVR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.493 174.600 -0.178 0.000 1.055 2 S CA 0.000 58.104 58.200 -0.161 0.000 1.107 2 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 3 I N 3.564 123.988 120.570 -0.242 0.000 2.668 3 I HA 0.088 4.258 4.170 0.000 0.000 0.285 3 I C 1.503 177.475 176.117 -0.241 0.000 1.168 3 I CA -0.008 61.136 61.300 -0.260 0.000 1.424 3 I CB 0.401 38.142 38.000 -0.432 0.000 1.377 3 I HN 0.586 nan 8.210 nan 0.000 0.560 4 R N 3.642 124.046 120.500 -0.160 0.000 2.206 4 R HA 0.177 4.517 4.340 0.000 0.000 0.198 4 R C 0.320 176.573 176.300 -0.079 0.000 0.986 4 R CA 0.437 56.467 56.100 -0.117 0.000 1.029 4 R CB 0.088 30.336 30.300 -0.086 0.000 0.966 4 R HN 0.828 nan 8.270 nan 0.000 0.487 5 S N -0.904 114.774 115.700 -0.036 0.000 2.656 5 S HA 0.207 4.677 4.470 0.000 0.000 0.265 5 S C -1.498 173.208 174.600 0.175 0.000 1.110 5 S CA -1.072 57.158 58.200 0.051 0.000 0.821 5 S CB 0.615 63.831 63.200 0.026 0.000 1.099 5 S HN 0.011 nan 8.310 nan 0.000 0.471 6 L N 2.129 123.472 121.223 0.199 0.000 2.313 6 L HA 0.764 5.104 4.340 0.000 0.000 0.282 6 L C 1.010 177.888 176.870 0.012 0.000 1.092 6 L CA 0.953 55.865 54.840 0.120 0.000 0.831 6 L CB 0.589 42.711 42.059 0.105 0.000 1.159 6 L HN 1.045 nan 8.230 nan 0.000 0.442 7 G N 4.525 113.289 108.800 -0.059 0.000 2.559 7 G HA2 0.104 4.064 3.960 0.000 0.000 0.209 7 G HA3 0.104 4.064 3.960 0.000 0.000 0.209 7 G C -0.419 174.421 174.900 -0.099 0.000 1.151 7 G CA 0.809 45.904 45.100 -0.008 0.000 0.824 7 G HN 0.670 nan 8.290 nan 0.000 0.543 8 Y N -2.231 117.990 120.300 -0.133 0.000 2.670 8 Y HA 0.802 5.352 4.550 -0.000 0.000 0.334 8 Y C -1.003 174.795 175.900 -0.169 0.000 1.185 8 Y CA -2.552 55.372 58.100 -0.293 0.000 1.053 8 Y CB 0.951 38.937 38.460 -0.790 0.000 1.298 8 Y HN -0.063 nan 8.280 nan 0.000 0.459 9 M N 1.093 120.751 119.600 0.098 0.000 2.531 9 M HA 0.713 5.193 4.480 0.000 0.000 0.286 9 M C -0.706 175.295 176.300 -0.499 0.000 1.232 9 M CA -0.856 54.282 55.300 -0.271 0.000 0.877 9 M CB 3.101 35.438 32.600 -0.439 0.000 1.726 9 M HN 1.067 nan 8.290 nan 0.000 0.463 10 G N 1.342 109.361 108.800 -1.301 0.000 2.566 10 G HA2 0.816 4.776 3.960 0.000 0.000 0.311 10 G HA3 0.816 4.776 3.960 0.000 0.000 0.311 10 G C -1.901 172.280 174.900 -1.197 0.000 1.322 10 G CA -0.321 43.981 45.100 -1.330 0.000 0.969 10 G HN 0.487 nan 8.290 nan 0.000 0.490 11 F N 0.866 120.478 119.950 -0.563 0.000 2.508 11 F HA 0.664 5.191 4.527 0.000 0.000 0.325 11 F C 0.530 176.070 175.800 -0.433 0.000 1.090 11 F CA -0.781 56.887 58.000 -0.554 0.000 0.945 11 F CB 2.806 41.296 39.000 -0.849 0.000 1.156 11 F HN 0.591 nan 8.300 nan 0.000 0.463 12 A N 3.212 125.936 122.820 -0.160 0.000 2.277 12 A HA 0.728 5.048 4.320 0.000 0.000 0.318 12 A C -0.870 176.632 177.584 -0.136 0.000 1.339 12 A CA -0.590 51.374 52.037 -0.123 0.000 0.875 12 A CB 0.338 19.298 19.000 -0.067 0.000 1.158 12 A HN 0.762 nan 8.150 nan 0.000 0.514 13 V N 0.930 120.731 119.914 -0.188 0.000 2.960 13 V HA 0.748 4.868 4.120 0.000 0.000 0.315 13 V C 0.891 176.959 176.094 -0.044 0.000 1.087 13 V CA 0.145 62.351 62.300 -0.157 0.000 0.982 13 V CB 1.554 33.118 31.823 -0.432 0.000 1.039 13 V HN 1.079 nan 8.190 nan 0.000 0.437 14 S N -0.101 115.614 115.700 0.026 0.000 2.446 14 S HA 0.048 4.518 4.470 0.000 0.000 0.225 14 S C 0.599 175.236 174.600 0.062 0.000 1.016 14 S CA 1.047 59.270 58.200 0.039 0.000 0.943 14 S CB -0.198 63.029 63.200 0.045 0.000 0.786 14 S HN 0.922 nan 8.310 nan 0.000 0.508 15 D N 1.086 121.557 120.400 0.118 0.000 2.432 15 D HA 0.397 5.037 4.640 0.000 0.000 0.265 15 D C 0.818 177.246 176.300 0.214 0.000 1.160 15 D CA -0.431 53.653 54.000 0.140 0.000 0.911 15 D CB 1.297 42.173 40.800 0.127 0.000 1.052 15 D HN 0.000 nan 8.370 nan 0.000 0.508 16 V N 2.775 122.771 119.914 0.138 0.000 2.407 16 V HA -0.200 3.920 4.120 0.000 0.000 0.248 16 V C 2.445 178.667 176.094 0.215 0.000 1.055 16 V CA 2.117 64.510 62.300 0.156 0.000 1.049 16 V CB -0.496 31.379 31.823 0.087 0.000 0.662 16 V HN 0.600 nan 8.190 nan 0.000 0.455 17 A N -0.022 122.894 122.820 0.159 0.000 1.898 17 A HA -0.059 4.261 4.320 0.000 0.000 0.216 17 A C 2.433 180.111 177.584 0.157 0.000 1.181 17 A CA 1.866 53.990 52.037 0.146 0.000 0.620 17 A CB -0.693 18.365 19.000 0.096 0.000 0.819 17 A HN 0.550 nan 8.150 nan 0.000 0.442 18 A N -1.458 121.450 122.820 0.147 0.000 1.902 18 A HA -0.150 4.170 4.320 0.000 0.000 0.217 18 A C 1.949 179.584 177.584 0.085 0.000 1.181 18 A CA 1.416 53.503 52.037 0.084 0.000 0.623 18 A CB -0.840 18.176 19.000 0.027 0.000 0.818 18 A HN 0.719 nan 8.150 nan 0.000 0.443 19 W N -0.185 121.124 121.300 0.014 0.000 2.358 19 W HA -0.084 4.576 4.660 0.000 0.000 0.303 19 W C 2.603 179.122 176.519 0.000 0.000 1.208 19 W CA 1.783 59.124 57.345 -0.007 0.000 1.274 19 W CB -0.215 29.209 29.460 -0.059 0.000 1.138 19 W HN 0.326 nan 8.180 nan 0.000 0.515 20 R N -0.003 120.688 120.500 0.319 0.000 2.083 20 R HA -0.211 4.129 4.340 0.000 0.000 0.237 20 R C 2.418 178.846 176.300 0.213 0.000 1.137 20 R CA 2.042 58.349 56.100 0.345 0.000 0.951 20 R CB -0.891 29.642 30.300 0.388 0.000 0.851 20 R HN 0.091 nan 8.270 nan 0.000 0.434 21 S N -0.442 115.355 115.700 0.163 0.000 2.368 21 S HA -0.164 4.306 4.470 0.000 0.000 0.224 21 S C 1.694 176.333 174.600 0.067 0.000 1.029 21 S CA 1.158 59.422 58.200 0.106 0.000 0.988 21 S CB -0.423 62.828 63.200 0.086 0.000 0.838 21 S HN 0.461 nan 8.310 nan 0.000 0.462 22 F N 2.123 122.009 119.950 -0.106 0.000 2.075 22 F HA 0.028 4.555 4.527 0.000 0.000 0.297 22 F C 1.875 177.582 175.800 -0.155 0.000 1.113 22 F CA 1.579 59.466 58.000 -0.188 0.000 1.218 22 F CB -0.510 38.266 39.000 -0.373 0.000 0.984 22 F HN 0.183 nan 8.300 nan 0.000 0.472 23 L N -0.256 120.878 121.223 -0.149 0.000 2.046 23 L HA -0.216 4.124 4.340 0.000 0.000 0.208 23 L C 2.547 179.355 176.870 -0.103 0.000 1.077 23 L CA 1.924 56.630 54.840 -0.223 0.000 0.747 23 L CB -1.280 40.519 42.059 -0.433 0.000 0.896 23 L HN 0.369 nan 8.230 nan 0.000 0.432 24 T N -3.594 110.963 114.554 0.005 0.000 2.814 24 T HA -0.126 4.224 4.350 0.000 0.000 0.254 24 T C 1.786 176.502 174.700 0.027 0.000 1.037 24 T CA 0.543 62.703 62.100 0.101 0.000 1.143 24 T CB -0.280 68.700 68.868 0.186 0.000 0.866 24 T HN 0.303 nan 8.240 nan 0.000 0.431 25 Q N 0.389 120.178 119.800 -0.018 0.000 2.137 25 Q HA 0.070 4.410 4.340 0.000 0.000 0.198 25 Q C 2.369 178.302 176.000 -0.111 0.000 0.960 25 Q CA 0.702 56.479 55.803 -0.044 0.000 0.847 25 Q CB 0.053 28.776 28.738 -0.026 0.000 0.915 25 Q HN 0.356 nan 8.270 nan 0.000 0.448 26 K N 0.588 120.847 120.400 -0.235 0.000 2.121 26 K HA 0.090 4.410 4.320 0.000 0.000 0.203 26 K C 2.008 178.394 176.600 -0.357 0.000 1.041 26 K CA 0.691 56.769 56.287 -0.348 0.000 0.969 26 K CB 0.019 32.146 32.500 -0.621 0.000 0.799 26 K HN 0.175 nan 8.250 nan 0.000 0.456 27 L N -0.183 120.806 121.223 -0.389 0.000 2.446 27 L HA 0.144 4.484 4.340 0.000 0.000 0.219 27 L C 0.993 177.987 176.870 0.207 0.000 1.116 27 L CA 0.603 55.332 54.840 -0.185 0.000 0.844 27 L CB -0.242 41.734 42.059 -0.137 0.000 0.970 27 L HN 0.427 nan 8.230 nan 0.000 0.457 28 G N 0.674 109.566 108.800 0.154 0.000 2.136 28 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 28 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 28 G C -0.019 175.142 174.900 0.436 0.000 0.989 28 G CA -0.261 45.010 45.100 0.286 0.000 0.682 28 G HN 0.112 nan 8.290 nan 0.000 0.522 29 L N -0.100 121.330 121.223 0.345 0.000 2.472 29 L HA 0.626 4.966 4.340 0.000 0.000 0.260 29 L C 1.111 178.206 176.870 0.375 0.000 1.209 29 L CA -0.025 55.028 54.840 0.355 0.000 0.817 29 L CB 0.813 43.018 42.059 0.244 0.000 1.106 29 L HN 0.378 nan 8.230 nan 0.000 0.479 30 M N 1.745 121.604 119.600 0.432 0.000 2.209 30 M HA 0.256 4.736 4.480 0.000 0.000 0.355 30 M C -0.216 176.233 176.300 0.248 0.000 1.171 30 M CA -0.367 55.090 55.300 0.262 0.000 1.069 30 M CB 0.835 33.554 32.600 0.197 0.000 1.622 30 M HN 0.529 nan 8.290 nan 0.000 0.459 31 E N 3.152 123.433 120.200 0.134 0.000 2.324 31 E HA 0.253 4.603 4.350 0.000 0.000 0.271 31 E C -0.261 176.269 176.600 -0.117 0.000 1.028 31 E CA -0.007 56.339 56.400 -0.089 0.000 0.890 31 E CB 0.893 30.572 29.700 -0.036 0.000 1.004 31 E HN 0.806 nan 8.360 nan 0.000 0.431 32 A N 3.987 126.675 122.820 -0.220 0.000 2.574 32 A HA 0.487 4.807 4.320 0.000 0.000 0.283 32 A C 0.546 178.046 177.584 -0.140 0.000 1.270 32 A CA 0.401 52.373 52.037 -0.108 0.000 0.945 32 A CB 0.058 19.046 19.000 -0.021 0.000 1.127 32 A HN 0.837 nan 8.150 nan 0.000 0.522 33 G N -1.136 107.549 108.800 -0.191 0.000 2.712 33 G HA2 0.102 4.062 3.960 0.000 0.000 0.683 33 G HA3 0.102 4.062 3.960 0.000 0.000 0.683 33 G C -0.472 174.312 174.900 -0.193 0.000 1.320 33 G CA -0.401 44.605 45.100 -0.157 0.000 0.847 33 G HN 0.746 nan 8.290 nan 0.000 0.553 34 T N 0.943 115.409 114.554 -0.147 0.000 2.841 34 T HA 0.859 5.209 4.350 0.000 0.000 0.283 34 T C 0.597 175.213 174.700 -0.139 0.000 1.000 34 T CA 0.390 62.402 62.100 -0.146 0.000 0.977 34 T CB 1.745 70.551 68.868 -0.103 0.000 0.979 34 T HN 1.638 nan 8.240 nan 0.000 0.446 35 T N -1.778 112.675 114.554 -0.168 0.000 2.626 35 T HA 0.385 4.735 4.350 0.000 0.000 0.279 35 T C 0.373 174.975 174.700 -0.163 0.000 0.983 35 T CA -0.661 61.340 62.100 -0.164 0.000 1.059 35 T CB 1.109 69.853 68.868 -0.207 0.000 1.396 35 T HN 0.455 nan 8.240 nan 0.000 0.519 36 D N -0.293 120.012 120.400 -0.159 0.000 2.378 36 D HA -0.060 4.580 4.640 0.000 0.000 0.227 36 D C 1.089 177.275 176.300 -0.190 0.000 1.012 36 D CA 0.450 54.361 54.000 -0.147 0.000 0.905 36 D CB -0.411 40.313 40.800 -0.125 0.000 0.895 36 D HN 0.458 nan 8.370 nan 0.000 0.532 37 N N 0.276 118.817 118.700 -0.266 0.000 2.353 37 N HA 0.167 4.907 4.740 0.000 0.000 0.185 37 N C 0.736 176.065 175.510 -0.302 0.000 1.098 37 N CA 0.867 53.700 53.050 -0.362 0.000 0.872 37 N CB 0.760 38.880 38.487 -0.613 0.000 0.970 37 N HN 0.377 nan 8.380 nan 0.000 0.467 38 G N -0.299 108.366 108.800 -0.225 0.000 2.466 38 G HA2 -0.196 3.764 3.960 0.000 0.000 0.316 38 G HA3 -0.196 3.764 3.960 0.000 0.000 0.316 38 G C -1.482 173.322 174.900 -0.159 0.000 1.270 38 G CA -0.649 44.360 45.100 -0.151 0.000 0.982 38 G HN 0.232 nan 8.290 nan 0.000 0.506 39 D N 0.693 121.044 120.400 -0.082 0.000 2.348 39 D HA 0.523 5.163 4.640 0.000 0.000 0.253 39 D C 0.650 176.839 176.300 -0.185 0.000 1.161 39 D CA 0.316 54.243 54.000 -0.122 0.000 0.876 39 D CB 0.671 41.505 40.800 0.055 0.000 1.160 39 D HN 0.526 nan 8.370 nan 0.000 0.459 40 L N 3.204 124.199 121.223 -0.381 0.000 2.309 40 L HA 0.535 4.875 4.340 0.000 0.000 0.282 40 L C -0.576 175.999 176.870 -0.492 0.000 1.036 40 L CA -0.818 53.869 54.840 -0.255 0.000 0.806 40 L CB 0.771 42.720 42.059 -0.183 0.000 1.220 40 L HN 0.231 nan 8.230 nan 0.000 0.429 41 F N 1.120 121.182 119.950 0.186 0.000 2.551 41 F HA 0.608 5.135 4.527 -0.000 0.000 0.316 41 F C 0.143 176.045 175.800 0.170 0.000 1.089 41 F CA -0.701 57.401 58.000 0.171 0.000 0.915 41 F CB 1.888 40.989 39.000 0.168 0.000 1.186 41 F HN 0.303 nan 8.300 nan 0.000 0.456 42 R N 2.485 123.168 120.500 0.305 0.000 2.732 42 R HA 0.696 5.036 4.340 0.000 0.000 0.278 42 R C 0.296 176.664 176.300 0.113 0.000 0.976 42 R CA -0.734 55.485 56.100 0.197 0.000 0.963 42 R CB 2.102 32.547 30.300 0.242 0.000 1.150 42 R HN 0.852 nan 8.270 nan 0.000 0.478 43 I N -3.318 117.109 120.570 -0.238 0.000 4.670 43 I HA 0.343 4.513 4.170 0.000 0.000 0.339 43 I C -0.543 174.999 176.117 -0.958 0.000 1.310 43 I CA -0.326 60.523 61.300 -0.752 0.000 1.288 43 I CB 0.600 38.049 38.000 -0.918 0.000 1.427 43 I HN 0.509 nan 8.210 nan 0.000 0.494 44 D N 0.599 120.657 120.400 -0.570 0.000 3.557 44 D HA 0.142 4.782 4.640 0.000 0.000 0.331 44 D C 0.872 177.057 176.300 -0.191 0.000 1.442 44 D CA 0.477 54.241 54.000 -0.394 0.000 0.971 44 D CB 0.129 40.791 40.800 -0.231 0.000 1.423 44 D HN -0.098 nan 8.370 nan 0.000 0.604 45 S N -1.471 114.107 115.700 -0.203 0.000 2.453 45 S HA 0.001 4.471 4.470 0.000 0.000 0.231 45 S C 0.919 175.323 174.600 -0.326 0.000 1.005 45 S CA 0.064 58.048 58.200 -0.359 0.000 0.949 45 S CB -0.431 62.273 63.200 -0.826 0.000 0.774 45 S HN 0.357 nan 8.310 nan 0.000 0.510 46 R N 1.407 121.772 120.500 -0.224 0.000 2.679 46 R HA 0.325 4.665 4.340 0.000 0.000 0.268 46 R C 1.694 177.940 176.300 -0.090 0.000 1.044 46 R CA 0.514 56.514 56.100 -0.166 0.000 1.105 46 R CB -0.265 29.933 30.300 -0.170 0.000 0.989 46 R HN 0.371 nan 8.270 nan 0.000 0.447 47 A N 3.750 126.549 122.820 -0.035 0.000 1.978 47 A HA -0.109 4.211 4.320 0.000 0.000 0.220 47 A C 0.362 178.081 177.584 0.225 0.000 1.170 47 A CA 1.628 53.720 52.037 0.093 0.000 0.636 47 A CB -0.262 18.835 19.000 0.161 0.000 0.810 47 A HN 0.773 nan 8.150 nan 0.000 0.448 48 W N -4.378 116.895 121.300 -0.044 0.000 3.298 48 W HA 0.651 5.311 4.660 -0.000 0.000 0.302 48 W C -0.595 175.928 176.519 0.005 0.000 1.255 48 W CA -0.779 56.552 57.345 -0.024 0.000 1.196 48 W CB 0.416 29.840 29.460 -0.059 0.000 1.364 48 W HN -0.167 nan 8.180 nan 0.000 0.566 49 R N 1.007 121.507 120.500 0.001 0.000 2.383 49 R HA 0.423 4.763 4.340 0.000 0.000 0.205 49 R C 0.158 176.505 176.300 0.078 0.000 0.875 49 R CA 0.235 56.242 56.100 -0.155 0.000 1.039 49 R CB 1.065 31.319 30.300 -0.077 0.000 1.267 49 R HN 0.493 nan 8.270 nan 0.000 0.635 50 I N 1.030 121.819 120.570 0.366 0.000 2.465 50 I HA 0.450 4.620 4.170 0.000 0.000 0.291 50 I C -0.719 175.747 176.117 0.581 0.000 1.014 50 I CA -0.990 60.567 61.300 0.428 0.000 1.093 50 I CB 2.164 40.363 38.000 0.330 0.000 1.267 50 I HN -0.082 nan 8.210 nan 0.000 0.431 51 A N 6.228 129.296 122.820 0.412 0.000 2.342 51 A HA 0.815 5.135 4.320 0.000 0.000 0.323 51 A C -0.969 176.683 177.584 0.114 0.000 1.125 51 A CA -0.508 51.635 52.037 0.176 0.000 0.785 51 A CB 1.535 20.476 19.000 -0.099 0.000 1.221 51 A HN 0.421 nan 8.150 nan 0.000 0.463 52 V N 3.300 123.293 119.914 0.131 0.000 2.409 52 V HA 0.415 4.535 4.120 0.000 0.000 0.291 52 V C -0.281 175.796 176.094 -0.027 0.000 1.020 52 V CA -0.323 61.982 62.300 0.009 0.000 0.848 52 V CB 1.146 33.022 31.823 0.089 0.000 0.990 52 V HN 1.024 nan 8.190 nan 0.000 0.430 53 Q N 2.567 122.317 119.800 -0.083 0.000 2.387 53 Q HA 0.519 4.859 4.340 0.000 0.000 0.273 53 Q C -0.792 175.164 176.000 -0.073 0.000 1.089 53 Q CA -0.910 54.857 55.803 -0.060 0.000 0.824 53 Q CB 2.249 30.965 28.738 -0.038 0.000 1.367 53 Q HN 0.568 nan 8.270 nan 0.000 0.443 54 Q N 0.644 120.417 119.800 -0.045 0.000 2.314 54 Q HA 0.511 4.851 4.340 0.000 0.000 0.258 54 Q C -0.759 175.219 176.000 -0.036 0.000 0.954 54 Q CA 0.312 56.094 55.803 -0.036 0.000 0.890 54 Q CB 1.088 29.816 28.738 -0.017 0.000 1.210 54 Q HN 0.855 nan 8.270 nan 0.000 0.410 55 G N 2.630 111.410 108.800 -0.034 0.000 2.547 55 G HA2 0.208 4.168 3.960 0.000 0.000 0.291 55 G HA3 0.208 4.168 3.960 0.000 0.000 0.291 55 G C -0.275 174.616 174.900 -0.014 0.000 1.471 55 G CA -0.500 44.585 45.100 -0.025 0.000 0.798 55 G HN 0.513 nan 8.290 nan 0.000 0.504 56 E N 0.211 120.407 120.200 -0.006 0.000 2.170 56 E HA -0.074 4.276 4.350 0.000 0.000 0.191 56 E C 2.805 179.411 176.600 0.010 0.000 0.981 56 E CA 1.340 57.742 56.400 0.004 0.000 0.830 56 E CB -0.322 29.381 29.700 0.005 0.000 0.775 56 E HN 0.677 nan 8.360 nan 0.000 0.470 57 V N -0.028 119.889 119.914 0.005 0.000 2.594 57 V HA -0.141 3.979 4.120 0.000 0.000 0.253 57 V C 0.351 176.462 176.094 0.028 0.000 1.069 57 V CA 1.293 63.601 62.300 0.013 0.000 1.082 57 V CB -0.666 31.160 31.823 0.005 0.000 0.680 57 V HN 0.050 nan 8.190 nan 0.000 0.469 58 D N 1.371 121.785 120.400 0.023 0.000 2.737 58 D HA -0.136 4.504 4.640 0.000 0.000 0.238 58 D C -0.184 176.172 176.300 0.094 0.000 1.157 58 D CA 1.602 55.637 54.000 0.059 0.000 0.694 58 D CB -0.989 39.862 40.800 0.085 0.000 1.021 58 D HN 0.884 nan 8.370 nan 0.000 0.420 59 D N -0.871 119.573 120.400 0.072 0.000 2.779 59 D HA 0.282 4.922 4.640 0.000 0.000 0.331 59 D C -1.104 175.221 176.300 0.043 0.000 1.331 59 D CA -0.689 53.375 54.000 0.107 0.000 0.866 59 D CB 0.701 41.528 40.800 0.045 0.000 1.409 59 D HN 0.026 nan 8.370 nan 0.000 0.486 60 L N 1.351 122.516 121.223 -0.097 0.000 2.462 60 L HA 0.537 4.877 4.340 0.000 0.000 0.272 60 L C 0.880 177.518 176.870 -0.386 0.000 1.166 60 L CA 0.575 55.097 54.840 -0.531 0.000 0.880 60 L CB 0.641 42.335 42.059 -0.609 0.000 1.142 60 L HN 0.519 nan 8.230 nan 0.000 0.473 61 A N 5.615 128.154 122.820 -0.468 0.000 1.997 61 A HA 0.331 4.651 4.320 0.000 0.000 0.212 61 A C 0.185 177.738 177.584 -0.051 0.000 1.178 61 A CA 0.958 52.875 52.037 -0.199 0.000 0.698 61 A CB -0.256 18.691 19.000 -0.088 0.000 0.842 61 A HN 0.814 nan 8.150 nan 0.000 0.458 62 F N -4.657 115.151 119.950 -0.236 0.000 2.744 62 F HA 0.729 5.256 4.527 0.000 0.000 0.311 62 F C -0.808 174.897 175.800 -0.158 0.000 1.144 62 F CA -1.144 56.767 58.000 -0.148 0.000 0.938 62 F CB 0.743 39.709 39.000 -0.057 0.000 1.292 62 F HN 0.186 nan 8.300 nan 0.000 0.444 63 A N 0.669 123.542 122.820 0.088 0.000 2.449 63 A HA 0.885 5.205 4.320 0.000 0.000 0.302 63 A C -0.717 176.829 177.584 -0.062 0.000 1.048 63 A CA -0.483 51.527 52.037 -0.045 0.000 0.708 63 A CB 1.424 20.390 19.000 -0.057 0.000 1.274 63 A HN 1.767 nan 8.150 nan 0.000 0.410 64 G N 0.409 108.993 108.800 -0.359 0.000 2.478 64 G HA2 0.572 4.532 3.960 0.000 0.000 0.317 64 G HA3 0.572 4.532 3.960 0.000 0.000 0.317 64 G C -1.254 173.355 174.900 -0.485 0.000 1.259 64 G CA -0.269 44.474 45.100 -0.594 0.000 0.933 64 G HN 0.522 nan 8.290 nan 0.000 0.478 65 Y N 0.611 120.919 120.300 0.013 0.000 2.342 65 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 65 Y C 0.679 176.398 175.900 -0.301 0.000 1.067 65 Y CA -0.635 57.444 58.100 -0.034 0.000 1.128 65 Y CB 2.145 40.653 38.460 0.080 0.000 1.200 65 Y HN 0.551 nan 8.280 nan 0.000 0.464 66 E N 3.226 123.267 120.200 -0.265 0.000 2.197 66 E HA 0.515 4.865 4.350 0.000 0.000 0.281 66 E C -1.159 175.256 176.600 -0.307 0.000 0.995 66 E CA -0.775 55.240 56.400 -0.642 0.000 0.808 66 E CB 1.056 30.490 29.700 -0.444 0.000 1.093 66 E HN 0.518 nan 8.360 nan 0.000 0.394 67 V N 1.049 120.792 119.914 -0.285 0.000 3.093 67 V HA 0.658 4.778 4.120 0.000 0.000 0.320 67 V C 0.888 176.928 176.094 -0.089 0.000 1.093 67 V CA 0.053 62.267 62.300 -0.143 0.000 1.016 67 V CB 1.230 32.991 31.823 -0.103 0.000 1.096 67 V HN 0.817 nan 8.190 nan 0.000 0.452 68 A N 1.048 123.824 122.820 -0.072 0.000 1.968 68 A HA 0.243 4.563 4.320 0.000 0.000 0.217 68 A C 0.718 178.294 177.584 -0.012 0.000 1.169 68 A CA 1.693 53.709 52.037 -0.034 0.000 0.638 68 A CB -0.836 18.137 19.000 -0.046 0.000 0.812 68 A HN 1.253 nan 8.150 nan 0.000 0.446 69 D N -4.988 115.345 120.400 -0.112 0.000 2.851 69 D HA 0.486 5.126 4.640 0.000 0.000 0.339 69 D C 0.529 176.382 176.300 -0.744 0.000 1.347 69 D CA 0.025 53.847 54.000 -0.296 0.000 0.888 69 D CB 0.459 41.145 40.800 -0.190 0.000 1.431 69 D HN 0.056 nan 8.370 nan 0.000 0.509 70 A N -0.206 121.967 122.820 -1.078 0.000 1.972 70 A HA 0.197 4.517 4.320 0.000 0.000 0.219 70 A C 2.081 179.419 177.584 -0.410 0.000 1.169 70 A CA 2.562 54.014 52.037 -0.974 0.000 0.635 70 A CB -1.275 17.371 19.000 -0.590 0.000 0.810 70 A HN 0.736 nan 8.150 nan 0.000 0.446 71 A N -0.482 122.165 122.820 -0.287 0.000 1.898 71 A HA 0.186 4.506 4.320 0.000 0.000 0.216 71 A C 2.391 179.881 177.584 -0.156 0.000 1.181 71 A CA 1.718 53.653 52.037 -0.171 0.000 0.620 71 A CB -1.294 17.629 19.000 -0.128 0.000 0.819 71 A HN 0.687 nan 8.150 nan 0.000 0.442 72 G N -0.208 108.487 108.800 -0.175 0.000 2.422 72 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 72 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 72 G C 1.475 176.304 174.900 -0.118 0.000 1.146 72 G CA 1.202 46.220 45.100 -0.137 0.000 0.769 72 G HN 0.436 nan 8.290 nan 0.000 0.547 73 L N 1.354 122.498 121.223 -0.132 0.000 2.046 73 L HA 0.142 4.482 4.340 0.000 0.000 0.208 73 L C 3.087 179.930 176.870 -0.045 0.000 1.077 73 L CA 2.095 56.910 54.840 -0.043 0.000 0.747 73 L CB -0.740 41.338 42.059 0.031 0.000 0.896 73 L HN 0.236 nan 8.230 nan 0.000 0.432 74 A N -1.219 121.557 122.820 -0.073 0.000 1.902 74 A HA -0.269 4.051 4.320 0.000 0.000 0.217 74 A C 2.176 179.718 177.584 -0.069 0.000 1.181 74 A CA 1.861 53.863 52.037 -0.059 0.000 0.623 74 A CB -0.587 18.373 19.000 -0.066 0.000 0.818 74 A HN 0.645 nan 8.150 nan 0.000 0.443 75 Q N -1.294 118.456 119.800 -0.083 0.000 2.030 75 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 75 Q C 2.239 178.178 176.000 -0.102 0.000 0.986 75 Q CA 1.667 57.416 55.803 -0.090 0.000 0.843 75 Q CB -0.315 28.365 28.738 -0.097 0.000 0.904 75 Q HN 0.544 nan 8.270 nan 0.000 0.420 76 M N 0.006 119.542 119.600 -0.106 0.000 2.117 76 M HA -0.123 4.357 4.480 0.000 0.000 0.262 76 M C 2.311 178.521 176.300 -0.151 0.000 1.065 76 M CA 1.522 56.742 55.300 -0.134 0.000 1.114 76 M CB -1.328 31.205 32.600 -0.111 0.000 1.361 76 M HN 0.255 nan 8.290 nan 0.000 0.408 77 A N 0.090 122.848 122.820 -0.103 0.000 1.908 77 A HA -0.232 4.088 4.320 0.000 0.000 0.218 77 A C 2.001 179.524 177.584 -0.103 0.000 1.181 77 A CA 2.344 54.323 52.037 -0.097 0.000 0.627 77 A CB -1.026 17.950 19.000 -0.040 0.000 0.818 77 A HN 0.498 nan 8.150 nan 0.000 0.445 78 D N -0.832 119.515 120.400 -0.089 0.000 2.097 78 D HA -0.170 4.470 4.640 0.000 0.000 0.195 78 D C 1.981 178.222 176.300 -0.099 0.000 0.989 78 D CA 1.681 55.632 54.000 -0.081 0.000 0.827 78 D CB -0.122 40.636 40.800 -0.070 0.000 0.966 78 D HN 0.445 nan 8.370 nan 0.000 0.456 79 K N -0.430 119.897 120.400 -0.121 0.000 2.063 79 K HA -0.113 4.207 4.320 0.000 0.000 0.208 79 K C 2.233 178.739 176.600 -0.158 0.000 1.048 79 K CA 0.942 57.146 56.287 -0.137 0.000 0.928 79 K CB -0.112 32.292 32.500 -0.160 0.000 0.713 79 K HN 0.209 nan 8.250 nan 0.000 0.442 80 L N 0.646 121.749 121.223 -0.200 0.000 2.056 80 L HA -0.191 4.149 4.340 0.000 0.000 0.207 80 L C 2.374 179.165 176.870 -0.133 0.000 1.078 80 L CA 1.395 56.102 54.840 -0.222 0.000 0.749 80 L CB -0.309 41.531 42.059 -0.365 0.000 0.901 80 L HN 0.115 nan 8.230 nan 0.000 0.433 81 K N -0.482 119.853 120.400 -0.109 0.000 2.026 81 K HA -0.191 4.129 4.320 0.000 0.000 0.208 81 K C 2.167 178.732 176.600 -0.059 0.000 1.048 81 K CA 1.086 57.332 56.287 -0.068 0.000 0.929 81 K CB -0.149 32.318 32.500 -0.055 0.000 0.713 81 K HN 0.239 nan 8.250 nan 0.000 0.439 82 Q N -0.138 119.622 119.800 -0.067 0.000 2.291 82 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 82 Q C 1.749 177.716 176.000 -0.054 0.000 0.976 82 Q CA 1.244 57.013 55.803 -0.057 0.000 0.875 82 Q CB -0.058 28.643 28.738 -0.062 0.000 0.927 82 Q HN 0.323 nan 8.270 nan 0.000 0.450 83 A N -0.752 122.030 122.820 -0.062 0.000 2.275 83 A HA 0.370 4.690 4.320 0.000 0.000 0.212 83 A C 1.414 178.981 177.584 -0.028 0.000 1.201 83 A CA 0.848 52.857 52.037 -0.048 0.000 0.843 83 A CB 0.020 18.984 19.000 -0.060 0.000 0.873 83 A HN 0.372 nan 8.150 nan 0.000 0.492 84 G N -0.647 108.134 108.800 -0.031 0.000 2.136 84 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 84 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 84 G C -0.017 174.875 174.900 -0.013 0.000 0.989 84 G CA 0.165 45.252 45.100 -0.021 0.000 0.682 84 G HN 0.318 nan 8.290 nan 0.000 0.522 85 I N 1.163 121.725 120.570 -0.013 0.000 2.428 85 I HA 0.539 4.709 4.170 0.000 0.000 0.289 85 I C 1.088 177.211 176.117 0.009 0.000 1.019 85 I CA -0.506 60.801 61.300 0.012 0.000 1.351 85 I CB 1.083 39.100 38.000 0.027 0.000 1.412 85 I HN 0.351 nan 8.210 nan 0.000 0.513 86 A N 7.246 130.089 122.820 0.039 0.000 2.395 86 A HA 0.489 4.809 4.320 0.000 0.000 0.286 86 A C -0.113 177.526 177.584 0.093 0.000 1.193 86 A CA -0.286 51.779 52.037 0.047 0.000 0.852 86 A CB -0.105 18.921 19.000 0.043 0.000 1.118 86 A HN 0.475 nan 8.150 nan 0.000 0.524 87 V N 2.710 122.662 119.914 0.063 0.000 2.581 87 V HA 0.589 4.709 4.120 0.000 0.000 0.303 87 V C 0.306 176.456 176.094 0.092 0.000 1.041 87 V CA -0.392 61.967 62.300 0.099 0.000 0.907 87 V CB 1.995 33.824 31.823 0.010 0.000 0.994 87 V HN 0.837 nan 8.190 nan 0.000 0.442 88 T N 2.046 116.676 114.554 0.127 0.000 2.812 88 T HA 0.310 4.660 4.350 0.000 0.000 0.282 88 T C -0.022 174.737 174.700 0.099 0.000 0.990 88 T CA -0.362 61.792 62.100 0.091 0.000 0.960 88 T CB 1.255 70.170 68.868 0.078 0.000 0.948 88 T HN 0.707 nan 8.240 nan 0.000 0.438 89 T N 3.271 117.871 114.554 0.075 0.000 2.769 89 T HA 0.339 4.689 4.350 0.000 0.000 0.293 89 T C 1.154 175.897 174.700 0.071 0.000 0.931 89 T CA -0.530 61.618 62.100 0.080 0.000 1.139 89 T CB 0.334 69.240 68.868 0.064 0.000 0.881 89 T HN 0.741 nan 8.240 nan 0.000 0.532 90 G N 3.646 112.496 108.800 0.083 0.000 2.353 90 G HA2 0.193 4.153 3.960 0.000 0.000 0.239 90 G HA3 0.193 4.153 3.960 0.000 0.000 0.239 90 G C 0.273 175.196 174.900 0.038 0.000 1.295 90 G CA -0.666 44.468 45.100 0.056 0.000 0.884 90 G HN 0.830 nan 8.290 nan 0.000 0.537 91 D N 1.106 121.516 120.400 0.016 0.000 2.383 91 D HA 0.304 4.944 4.640 0.000 0.000 0.248 91 D C 1.468 177.768 176.300 0.000 0.000 1.170 91 D CA 0.018 54.023 54.000 0.009 0.000 0.977 91 D CB 1.363 42.163 40.800 -0.001 0.000 1.120 91 D HN 0.327 nan 8.370 nan 0.000 0.481 92 A N 1.418 124.238 122.820 0.000 0.000 1.986 92 A HA -0.234 4.086 4.320 0.000 0.000 0.220 92 A C 2.282 179.853 177.584 -0.023 0.000 1.171 92 A CA 2.386 54.419 52.037 -0.007 0.000 0.640 92 A CB -0.912 18.085 19.000 -0.004 0.000 0.811 92 A HN 0.629 nan 8.150 nan 0.000 0.451 93 S N -1.041 114.643 115.700 -0.028 0.000 2.368 93 S HA -0.131 4.339 4.470 0.000 0.000 0.225 93 S C 1.898 176.460 174.600 -0.062 0.000 1.030 93 S CA 1.526 59.700 58.200 -0.044 0.000 0.999 93 S CB -0.385 62.789 63.200 -0.043 0.000 0.844 93 S HN 0.503 nan 8.310 nan 0.000 0.459 94 L N 1.713 122.901 121.223 -0.058 0.000 2.072 94 L HA 0.237 4.577 4.340 0.000 0.000 0.205 94 L C 2.496 179.321 176.870 -0.074 0.000 1.079 94 L CA 1.931 56.722 54.840 -0.082 0.000 0.752 94 L CB -1.233 40.783 42.059 -0.071 0.000 0.906 94 L HN 0.316 nan 8.230 nan 0.000 0.436 95 A N -0.300 122.496 122.820 -0.039 0.000 1.908 95 A HA -0.232 4.088 4.320 0.000 0.000 0.218 95 A C 2.429 179.986 177.584 -0.044 0.000 1.181 95 A CA 1.897 53.918 52.037 -0.027 0.000 0.627 95 A CB -0.546 18.447 19.000 -0.012 0.000 0.818 95 A HN 0.498 nan 8.150 nan 0.000 0.445 96 R N -1.150 119.320 120.500 -0.050 0.000 2.092 96 R HA -0.081 4.259 4.340 0.000 0.000 0.231 96 R C 2.514 178.762 176.300 -0.087 0.000 1.119 96 R CA 1.365 57.431 56.100 -0.056 0.000 0.970 96 R CB -0.291 29.978 30.300 -0.050 0.000 0.864 96 R HN 0.601 nan 8.270 nan 0.000 0.440 97 R N 0.732 121.162 120.500 -0.116 0.000 2.096 97 R HA -0.069 4.271 4.340 0.000 0.000 0.235 97 R C 1.777 177.936 176.300 -0.236 0.000 1.127 97 R CA 1.212 57.205 56.100 -0.179 0.000 0.968 97 R CB 0.128 30.313 30.300 -0.193 0.000 0.861 97 R HN 0.022 nan 8.270 nan 0.000 0.440 98 R N -0.556 119.842 120.500 -0.171 0.000 2.240 98 R HA 0.070 4.410 4.340 0.000 0.000 0.203 98 R C 1.008 177.366 176.300 0.096 0.000 1.011 98 R CA 0.892 56.931 56.100 -0.102 0.000 1.007 98 R CB -0.086 30.154 30.300 -0.100 0.000 0.911 98 R HN 0.540 nan 8.270 nan 0.000 0.468 99 G N 1.376 110.187 108.800 0.018 0.000 2.182 99 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 99 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 99 G C 0.222 175.141 174.900 0.032 0.000 1.042 99 G CA 0.469 45.604 45.100 0.058 0.000 0.775 99 G HN 0.316 nan 8.290 nan 0.000 0.501 100 V N -4.284 115.626 119.914 -0.007 0.000 3.103 100 V HA 0.908 5.028 4.120 0.000 0.000 0.318 100 V C 1.157 177.203 176.094 -0.080 0.000 1.114 100 V CA 0.434 62.721 62.300 -0.021 0.000 1.020 100 V CB 1.428 33.260 31.823 0.015 0.000 1.085 100 V HN 0.150 nan 8.190 nan 0.000 0.446 101 T N 0.875 115.299 114.554 -0.217 0.000 2.937 101 T HA 0.410 4.760 4.350 0.000 0.000 0.260 101 T C 0.679 175.176 174.700 -0.339 0.000 1.051 101 T CA 1.194 63.089 62.100 -0.342 0.000 1.141 101 T CB -0.062 68.473 68.868 -0.556 0.000 0.879 101 T HN 1.353 nan 8.240 nan 0.000 0.459 102 G N 0.701 109.250 108.800 -0.419 0.000 2.742 102 G HA2 0.638 4.598 3.960 0.000 0.000 0.296 102 G HA3 0.638 4.598 3.960 0.000 0.000 0.296 102 G C -1.952 173.033 174.900 0.141 0.000 1.436 102 G CA -0.895 44.183 45.100 -0.036 0.000 0.928 102 G HN 0.470 nan 8.290 nan 0.000 0.520 103 L N -0.340 120.997 121.223 0.189 0.000 2.710 103 L HA 0.891 5.231 4.340 0.000 0.000 0.260 103 L C -1.268 175.727 176.870 0.208 0.000 0.993 103 L CA -1.383 53.606 54.840 0.248 0.000 0.877 103 L CB 2.179 44.399 42.059 0.268 0.000 1.461 103 L HN 0.763 nan 8.230 nan 0.000 0.413 104 I N -0.436 120.282 120.570 0.247 0.000 2.646 104 I HA 0.876 5.046 4.170 0.000 0.000 0.299 104 I C -0.411 175.903 176.117 0.328 0.000 1.036 104 I CA -0.413 61.033 61.300 0.243 0.000 1.074 104 I CB 2.313 40.442 38.000 0.215 0.000 1.258 104 I HN 0.806 nan 8.210 nan 0.000 0.430 105 T N 1.768 116.501 114.554 0.299 0.000 2.908 105 T HA 0.864 5.214 4.350 0.000 0.000 0.290 105 T C -0.640 174.299 174.700 0.399 0.000 1.034 105 T CA -0.569 61.680 62.100 0.248 0.000 1.010 105 T CB 1.910 70.832 68.868 0.091 0.000 1.068 105 T HN 0.900 nan 8.240 nan 0.000 0.481 106 F N -1.512 118.497 119.950 0.098 0.000 3.332 106 F HA 0.851 5.378 4.527 -0.000 0.000 0.327 106 F C -1.664 174.189 175.800 0.089 0.000 1.128 106 F CA -1.593 56.457 58.000 0.084 0.000 0.854 106 F CB 0.581 39.643 39.000 0.104 0.000 1.500 106 F HN 0.907 nan 8.300 nan 0.000 0.485 107 A N 0.608 123.489 122.820 0.102 0.000 2.498 107 A HA 0.648 4.968 4.320 0.000 0.000 0.298 107 A C -1.471 176.082 177.584 -0.051 0.000 1.075 107 A CA -0.296 51.713 52.037 -0.047 0.000 0.714 107 A CB 1.181 20.159 19.000 -0.036 0.000 1.299 107 A HN 0.957 nan 8.150 nan 0.000 0.407 108 D N 0.790 121.100 120.400 -0.151 0.000 2.377 108 D HA 0.290 4.930 4.640 0.000 0.000 0.245 108 D C -2.004 173.922 176.300 -0.624 0.000 1.196 108 D CA -1.596 52.083 54.000 -0.534 0.000 0.962 108 D CB -0.037 40.658 40.800 -0.174 0.000 1.127 108 D HN 0.092 nan 8.370 nan 0.000 0.471 109 P HA -0.057 nan 4.420 nan 0.000 0.222 109 P C 0.079 176.794 177.300 -0.975 0.000 1.142 109 P CA 1.131 63.643 63.100 -0.980 0.000 0.788 109 P CB -0.125 30.835 31.700 -1.233 0.000 0.767 110 F N -2.525 117.348 119.950 -0.128 0.000 2.791 110 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 110 F C 1.523 177.300 175.800 -0.038 0.000 1.138 110 F CA -0.059 57.907 58.000 -0.056 0.000 1.294 110 F CB -0.018 38.971 39.000 -0.019 0.000 0.975 110 F HN -0.092 nan 8.300 nan 0.000 0.512 111 G N 1.081 109.886 108.800 0.007 0.000 2.143 111 G HA2 -0.305 3.655 3.960 0.000 0.000 0.249 111 G HA3 -0.305 3.655 3.960 0.000 0.000 0.249 111 G C -0.206 174.708 174.900 0.023 0.000 0.981 111 G CA -0.190 44.918 45.100 0.014 0.000 0.665 111 G HN 0.297 nan 8.290 nan 0.000 0.528 112 L N 1.880 123.127 121.223 0.040 0.000 2.281 112 L HA 0.665 5.005 4.340 0.000 0.000 0.285 112 L C -2.051 174.822 176.870 0.005 0.000 1.074 112 L CA -2.258 52.605 54.840 0.039 0.000 0.817 112 L CB 0.681 42.794 42.059 0.091 0.000 1.168 112 L HN -0.111 nan 8.230 nan 0.000 0.434 113 P HA 0.222 nan 4.420 nan 0.000 0.271 113 P C -1.085 176.187 177.300 -0.047 0.000 1.226 113 P CA 0.240 63.321 63.100 -0.031 0.000 0.765 113 P CB 0.576 32.293 31.700 0.029 0.000 0.835 114 L N 3.384 124.451 121.223 -0.259 0.000 2.341 114 L HA 0.550 4.890 4.340 0.000 0.000 0.267 114 L C 0.382 177.003 176.870 -0.415 0.000 1.009 114 L CA -0.678 53.967 54.840 -0.325 0.000 0.819 114 L CB 2.205 43.968 42.059 -0.493 0.000 1.323 114 L HN 0.274 nan 8.230 nan 0.000 0.425 115 E N 2.537 122.699 120.200 -0.063 0.000 2.314 115 E HA 0.582 4.932 4.350 0.000 0.000 0.272 115 E C -1.370 175.420 176.600 0.318 0.000 0.884 115 E CA -0.590 55.897 56.400 0.144 0.000 0.753 115 E CB 3.305 33.141 29.700 0.226 0.000 1.213 115 E HN 0.375 nan 8.360 nan 0.000 0.432 116 I N 3.273 124.100 120.570 0.429 0.000 2.436 116 I HA 0.407 4.577 4.170 0.000 0.000 0.289 116 I C -0.981 175.327 176.117 0.318 0.000 1.010 116 I CA -0.842 60.669 61.300 0.353 0.000 1.098 116 I CB 0.768 38.975 38.000 0.345 0.000 1.266 116 I HN 0.562 nan 8.210 nan 0.000 0.434 117 Y N 6.014 126.418 120.300 0.174 0.000 2.677 117 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 117 Y C -1.490 174.548 175.900 0.230 0.000 1.154 117 Y CA -1.402 56.812 58.100 0.189 0.000 1.070 117 Y CB 1.302 39.863 38.460 0.169 0.000 1.294 117 Y HN 0.501 nan 8.280 nan 0.000 0.475 118 Y N -1.245 119.153 120.300 0.164 0.000 2.597 118 Y HA 0.694 5.244 4.550 -0.000 0.000 0.340 118 Y C 0.140 176.194 175.900 0.256 0.000 1.097 118 Y CA -1.609 56.535 58.100 0.073 0.000 1.037 118 Y CB 1.780 40.245 38.460 0.009 0.000 1.305 118 Y HN 1.439 nan 8.280 nan 0.000 0.463 119 G N 0.852 109.739 108.800 0.145 0.000 2.324 119 G HA2 0.130 4.090 3.960 0.000 0.000 0.292 119 G HA3 0.130 4.090 3.960 0.000 0.000 0.292 119 G C 0.090 175.032 174.900 0.069 0.000 1.079 119 G CA -0.006 45.115 45.100 0.035 0.000 1.026 119 G HN 1.468 nan 8.290 nan 0.000 0.506 120 A N -0.015 122.920 122.820 0.193 0.000 2.346 120 A HA 0.774 5.094 4.320 0.000 0.000 0.252 120 A C 1.013 178.633 177.584 0.059 0.000 1.089 120 A CA 0.649 52.755 52.037 0.115 0.000 0.797 120 A CB 0.528 19.615 19.000 0.146 0.000 1.047 120 A HN 1.262 nan 8.150 nan 0.000 0.494 121 S N 1.066 116.782 115.700 0.027 0.000 2.513 121 S HA 0.341 4.811 4.470 0.000 0.000 0.276 121 S C -0.236 174.358 174.600 -0.011 0.000 1.254 121 S CA -0.506 57.710 58.200 0.027 0.000 1.053 121 S CB 0.580 63.808 63.200 0.046 0.000 0.958 121 S HN 0.639 nan 8.310 nan 0.000 0.491 122 E N 1.580 121.771 120.200 -0.015 0.000 2.222 122 E HA 0.404 4.754 4.350 0.000 0.000 0.272 122 E C -0.323 176.221 176.600 -0.094 0.000 0.982 122 E CA -0.612 55.712 56.400 -0.127 0.000 0.842 122 E CB 1.848 31.495 29.700 -0.088 0.000 1.144 122 E HN 0.468 nan 8.360 nan 0.000 0.397 123 V N -0.139 119.660 119.914 -0.193 0.000 2.502 123 V HA 0.263 4.383 4.120 0.000 0.000 0.261 123 V C 0.438 176.505 176.094 -0.045 0.000 0.996 123 V CA -0.478 61.788 62.300 -0.055 0.000 1.095 123 V CB -0.885 30.933 31.823 -0.008 0.000 1.325 123 V HN 0.576 nan 8.190 nan 0.000 0.574 124 F N 1.778 121.765 119.950 0.062 0.000 2.269 124 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 124 F C 2.567 178.403 175.800 0.060 0.000 1.082 124 F CA 1.785 59.824 58.000 0.064 0.000 1.360 124 F CB 0.218 39.250 39.000 0.053 0.000 1.041 124 F HN 0.537 nan 8.300 nan 0.000 0.512 125 E N 1.275 121.604 120.200 0.214 0.000 2.418 125 E HA -0.141 4.209 4.350 0.000 0.000 0.197 125 E C 0.035 176.696 176.600 0.101 0.000 1.026 125 E CA 0.811 57.294 56.400 0.137 0.000 0.862 125 E CB -0.380 29.382 29.700 0.104 0.000 0.799 125 E HN 0.333 nan 8.360 nan 0.000 0.518 126 K N 2.790 123.247 120.400 0.096 0.000 2.606 126 K HA 0.295 4.615 4.320 0.000 0.000 0.196 126 K C -2.482 174.176 176.600 0.096 0.000 1.048 126 K CA -1.997 54.335 56.287 0.075 0.000 1.017 126 K CB 1.391 33.924 32.500 0.055 0.000 1.413 126 K HN 0.053 nan 8.250 nan 0.000 0.568 127 P HA -0.162 nan 4.420 nan 0.000 0.261 127 P C -0.233 177.157 177.300 0.150 0.000 1.173 127 P CA -0.062 63.126 63.100 0.146 0.000 0.760 127 P CB 0.337 32.112 31.700 0.125 0.000 0.783 128 F N 5.038 125.028 119.950 0.067 0.000 2.608 128 F HA 0.169 4.696 4.527 -0.000 0.000 0.380 128 F C -0.298 175.553 175.800 0.086 0.000 1.083 128 F CA -0.010 58.035 58.000 0.074 0.000 1.266 128 F CB 0.119 39.173 39.000 0.090 0.000 1.076 128 F HN 0.193 nan 8.300 nan 0.000 0.574 129 L N 9.903 130.682 121.223 -0.740 0.000 2.446 129 L HA 0.549 4.889 4.340 0.000 0.000 0.268 129 L C -2.531 173.856 176.870 -0.804 0.000 0.975 129 L CA -2.289 52.192 54.840 -0.599 0.000 0.848 129 L CB 1.321 43.236 42.059 -0.239 0.000 1.225 129 L HN 0.418 nan 8.230 nan 0.000 0.410 130 P HA 0.159 nan 4.420 nan 0.000 0.272 130 P C 0.527 177.772 177.300 -0.092 0.000 1.223 130 P CA -0.106 62.801 63.100 -0.322 0.000 0.784 130 P CB 1.069 32.789 31.700 0.032 0.000 0.923 131 G N 0.902 109.726 108.800 0.039 0.000 2.744 131 G HA2 0.267 4.227 3.960 0.000 0.000 0.211 131 G HA3 0.267 4.227 3.960 0.000 0.000 0.211 131 G C 0.459 175.376 174.900 0.029 0.000 1.143 131 G CA 0.609 45.736 45.100 0.045 0.000 0.788 131 G HN 0.863 nan 8.290 nan 0.000 0.534 132 A N -1.220 121.626 122.820 0.043 0.000 2.593 132 A HA 0.787 5.107 4.320 0.000 0.000 0.290 132 A C -0.312 177.275 177.584 0.005 0.000 1.126 132 A CA -0.099 51.944 52.037 0.009 0.000 0.695 132 A CB 0.558 19.565 19.000 0.013 0.000 1.290 132 A HN 0.972 nan 8.150 nan 0.000 0.414 133 A N 0.582 123.368 122.820 -0.057 0.000 2.541 133 A HA 0.518 4.838 4.320 0.000 0.000 0.293 133 A C -0.421 177.154 177.584 -0.016 0.000 1.307 133 A CA 0.152 52.140 52.037 -0.082 0.000 0.978 133 A CB -1.128 17.739 19.000 -0.221 0.000 1.111 133 A HN 1.336 nan 8.150 nan 0.000 0.535 134 V N 3.094 123.032 119.914 0.039 0.000 2.577 134 V HA 0.220 4.340 4.120 0.000 0.000 0.303 134 V C 1.288 177.408 176.094 0.043 0.000 1.042 134 V CA 0.174 62.497 62.300 0.038 0.000 0.872 134 V CB 1.684 33.527 31.823 0.033 0.000 0.998 134 V HN 1.055 nan 8.190 nan 0.000 0.423 135 S N 2.863 118.569 115.700 0.009 0.000 2.423 135 S HA 0.272 4.742 4.470 0.000 0.000 0.231 135 S C 0.805 175.445 174.600 0.066 0.000 1.014 135 S CA 0.772 58.995 58.200 0.038 0.000 0.965 135 S CB 0.106 63.321 63.200 0.024 0.000 0.785 135 S HN 1.810 nan 8.310 nan 0.000 0.495 136 G N -0.614 108.173 108.800 -0.021 0.000 2.340 136 G HA2 0.428 4.388 3.960 0.000 0.000 0.300 136 G HA3 0.428 4.388 3.960 0.000 0.000 0.300 136 G C -1.575 173.194 174.900 -0.219 0.000 1.488 136 G CA -1.122 43.987 45.100 0.015 0.000 0.878 136 G HN 0.158 nan 8.290 nan 0.000 0.618 137 F N -0.574 119.359 119.950 -0.027 0.000 2.492 137 F HA 0.701 5.228 4.527 0.000 0.000 0.327 137 F C 0.279 176.046 175.800 -0.054 0.000 1.079 137 F CA -0.836 57.125 58.000 -0.064 0.000 0.967 137 F CB 2.183 41.109 39.000 -0.123 0.000 1.169 137 F HN 0.287 nan 8.300 nan 0.000 0.472 138 L N 2.559 123.861 121.223 0.132 0.000 2.255 138 L HA 0.403 4.743 4.340 0.000 0.000 0.289 138 L C 0.574 177.482 176.870 0.063 0.000 1.046 138 L CA 0.319 55.203 54.840 0.073 0.000 0.816 138 L CB 0.726 42.810 42.059 0.043 0.000 1.197 138 L HN 0.935 nan 8.230 nan 0.000 0.427 139 T N -0.288 114.291 114.554 0.042 0.000 2.639 139 T HA 0.675 5.025 4.350 0.000 0.000 0.156 139 T C 1.010 175.722 174.700 0.020 0.000 0.817 139 T CA 0.252 62.365 62.100 0.021 0.000 0.914 139 T CB -0.629 68.235 68.868 -0.006 0.000 2.461 139 T HN 0.734 nan 8.240 nan 0.000 0.367 140 G N 2.580 111.392 108.800 0.020 0.000 2.596 140 G HA2 -0.384 3.576 3.960 0.000 0.000 0.295 140 G HA3 -0.384 3.576 3.960 0.000 0.000 0.295 140 G C 0.769 175.682 174.900 0.021 0.000 1.240 140 G CA 1.093 46.211 45.100 0.029 0.000 0.985 140 G HN 1.200 nan 8.290 nan 0.000 0.555 141 E N 0.440 120.651 120.200 0.018 0.000 2.409 141 E HA -0.062 4.288 4.350 0.000 0.000 0.198 141 E C 2.067 178.669 176.600 0.004 0.000 1.024 141 E CA 1.429 57.835 56.400 0.008 0.000 0.861 141 E CB -0.158 29.544 29.700 0.003 0.000 0.788 141 E HN 0.704 nan 8.360 nan 0.000 0.521 142 Q N 0.773 120.578 119.800 0.008 0.000 2.425 142 Q HA 0.152 4.492 4.340 0.000 0.000 0.204 142 Q C 0.818 176.831 176.000 0.021 0.000 0.933 142 Q CA 0.236 56.045 55.803 0.009 0.000 0.939 142 Q CB 0.635 29.376 28.738 0.006 0.000 1.044 142 Q HN 0.415 nan 8.270 nan 0.000 0.513 143 G N 1.054 109.866 108.800 0.020 0.000 2.645 143 G HA2 -0.329 3.631 3.960 0.000 0.000 0.239 143 G HA3 -0.329 3.631 3.960 0.000 0.000 0.239 143 G C 0.206 175.119 174.900 0.021 0.000 1.331 143 G CA -0.111 45.004 45.100 0.024 0.000 0.890 143 G HN 0.228 nan 8.290 nan 0.000 0.572 144 L N 0.914 122.152 121.223 0.025 0.000 2.017 144 L HA 0.435 4.775 4.340 0.000 0.000 0.208 144 L C 1.928 178.825 176.870 0.046 0.000 1.073 144 L CA 3.736 58.593 54.840 0.027 0.000 0.745 144 L CB -0.907 41.172 42.059 0.032 0.000 0.894 144 L HN 2.446 nan 8.230 nan 0.000 0.432 145 G N -2.528 106.303 108.800 0.052 0.000 2.553 145 G HA2 0.146 4.106 3.960 0.000 0.000 0.106 145 G HA3 0.146 4.106 3.960 0.000 0.000 0.106 145 G C -1.096 173.831 174.900 0.045 0.000 1.126 145 G CA -0.121 44.982 45.100 0.005 0.000 1.075 145 G HN 0.782 nan 8.290 nan 0.000 0.472 146 H N -1.112 117.999 119.070 0.067 0.000 2.990 146 H HA 0.762 5.318 4.556 0.000 0.000 0.336 146 H C -1.515 173.899 175.328 0.144 0.000 1.306 146 H CA -0.688 55.350 56.048 -0.016 0.000 1.118 146 H CB 2.097 31.758 29.762 -0.168 0.000 1.856 146 H HN 1.334 nan 8.280 nan 0.000 0.538 147 F N -0.834 119.308 119.950 0.319 0.000 2.654 147 F HA 0.582 5.109 4.527 -0.000 0.000 0.308 147 F C -2.074 173.743 175.800 0.028 0.000 1.108 147 F CA -1.227 56.877 58.000 0.172 0.000 0.957 147 F CB 1.053 40.151 39.000 0.163 0.000 1.309 147 F HN 0.304 nan 8.300 nan 0.000 0.446 148 V N 2.809 122.856 119.914 0.223 0.000 2.350 148 V HA 0.520 4.640 4.120 0.000 0.000 0.276 148 V C -0.166 176.067 176.094 0.231 0.000 1.028 148 V CA -0.534 61.833 62.300 0.110 0.000 0.860 148 V CB 0.991 32.876 31.823 0.104 0.000 0.990 148 V HN 0.767 nan 8.190 nan 0.000 0.453 149 R N 4.251 124.841 120.500 0.149 0.000 2.216 149 R HA 0.391 4.731 4.340 0.000 0.000 0.332 149 R C -0.718 175.594 176.300 0.019 0.000 1.056 149 R CA -0.047 56.139 56.100 0.142 0.000 0.901 149 R CB 0.113 30.487 30.300 0.124 0.000 1.039 149 R HN 0.733 nan 8.270 nan 0.000 0.456 150 C N 5.823 125.151 119.300 0.048 0.000 2.435 150 C HA 0.590 5.050 4.460 0.000 0.000 0.375 150 C C 0.020 174.962 174.990 -0.080 0.000 1.281 150 C CA -0.614 58.394 59.018 -0.016 0.000 1.963 150 C CB -0.228 27.564 27.740 0.086 0.000 2.490 150 C HN 0.663 nan 8.230 nan 0.000 0.557 151 V N 2.437 122.238 119.914 -0.187 0.000 3.078 151 V HA 0.648 4.768 4.120 0.000 0.000 0.311 151 V C -2.215 173.632 176.094 -0.412 0.000 1.138 151 V CA -1.559 60.502 62.300 -0.399 0.000 1.007 151 V CB 1.867 33.435 31.823 -0.425 0.000 1.045 151 V HN 0.570 nan 8.190 nan 0.000 0.432 152 P HA 0.144 nan 4.420 nan 0.000 0.230 152 P C -0.252 176.897 177.300 -0.253 0.000 1.168 152 P CA 1.009 63.904 63.100 -0.341 0.000 0.793 152 P CB 0.393 31.913 31.700 -0.300 0.000 0.851 153 D N -0.846 119.349 120.400 -0.341 0.000 2.386 153 D HA 0.192 4.832 4.640 0.000 0.000 0.247 153 D C 0.691 176.992 176.300 0.002 0.000 1.336 153 D CA -0.399 53.559 54.000 -0.070 0.000 0.976 153 D CB 1.068 41.927 40.800 0.099 0.000 1.257 153 D HN -0.329 nan 8.370 nan 0.000 0.570 154 S N 2.014 117.715 115.700 0.002 0.000 2.382 154 S HA -0.126 4.344 4.470 0.000 0.000 0.228 154 S C 1.219 175.817 174.600 -0.003 0.000 1.027 154 S CA 0.877 59.093 58.200 0.027 0.000 0.991 154 S CB 0.113 63.384 63.200 0.118 0.000 0.823 154 S HN 0.569 nan 8.310 nan 0.000 0.469 155 D N 1.001 121.408 120.400 0.012 0.000 2.117 155 D HA -0.085 4.555 4.640 0.000 0.000 0.198 155 D C 1.916 178.240 176.300 0.040 0.000 0.982 155 D CA 0.898 54.888 54.000 -0.017 0.000 0.828 155 D CB -0.174 40.630 40.800 0.005 0.000 0.967 155 D HN 0.369 nan 8.370 nan 0.000 0.464 156 K N 0.904 121.377 120.400 0.121 0.000 2.057 156 K HA -0.065 4.255 4.320 0.000 0.000 0.206 156 K C 2.076 178.789 176.600 0.189 0.000 1.050 156 K CA 1.087 57.462 56.287 0.147 0.000 0.935 156 K CB 0.035 32.666 32.500 0.218 0.000 0.715 156 K HN -0.015 nan 8.250 nan 0.000 0.439 157 A N 1.417 124.430 122.820 0.322 0.000 1.902 157 A HA -0.129 4.191 4.320 0.000 0.000 0.217 157 A C 2.117 179.903 177.584 0.336 0.000 1.181 157 A CA 1.131 53.417 52.037 0.415 0.000 0.623 157 A CB -0.622 18.646 19.000 0.447 0.000 0.818 157 A HN 0.334 nan 8.150 nan 0.000 0.443 158 L N -0.822 120.470 121.223 0.115 0.000 2.012 158 L HA -0.244 4.096 4.340 0.000 0.000 0.210 158 L C 3.128 180.023 176.870 0.042 0.000 1.073 158 L CA 1.249 56.084 54.840 -0.008 0.000 0.748 158 L CB -0.509 41.401 42.059 -0.248 0.000 0.891 158 L HN 0.481 nan 8.230 nan 0.000 0.431 159 A N -0.364 122.483 122.820 0.044 0.000 1.877 159 A HA -0.297 4.023 4.320 0.000 0.000 0.216 159 A C 2.121 179.735 177.584 0.050 0.000 1.186 159 A CA 1.747 53.803 52.037 0.031 0.000 0.620 159 A CB -0.886 18.131 19.000 0.029 0.000 0.822 159 A HN 0.436 nan 8.150 nan 0.000 0.443 160 F N -0.637 119.270 119.950 -0.071 0.000 2.075 160 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 160 F C 2.147 177.839 175.800 -0.179 0.000 1.113 160 F CA 1.870 59.770 58.000 -0.166 0.000 1.218 160 F CB -0.558 38.278 39.000 -0.274 0.000 0.984 160 F HN 0.303 nan 8.300 nan 0.000 0.472 161 Y N 0.391 120.681 120.300 -0.017 0.000 2.293 161 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 161 Y C 2.783 178.649 175.900 -0.057 0.000 1.137 161 Y CA 1.827 59.856 58.100 -0.118 0.000 1.202 161 Y CB -0.759 37.621 38.460 -0.133 0.000 0.990 161 Y HN 0.262 nan 8.280 nan 0.000 0.537 162 T N -3.523 111.068 114.554 0.061 0.000 2.925 162 T HA -0.072 4.278 4.350 0.000 0.000 0.245 162 T C 1.441 176.104 174.700 -0.061 0.000 1.025 162 T CA 1.093 63.203 62.100 0.016 0.000 1.149 162 T CB -0.414 68.450 68.868 -0.008 0.000 0.866 162 T HN 0.073 nan 8.240 nan 0.000 0.437 163 D N 1.170 121.522 120.400 -0.081 0.000 2.149 163 D HA 0.016 4.656 4.640 0.000 0.000 0.201 163 D C 2.292 178.497 176.300 -0.158 0.000 0.972 163 D CA 0.799 54.740 54.000 -0.100 0.000 0.835 163 D CB -0.128 40.630 40.800 -0.071 0.000 0.966 163 D HN 0.351 nan 8.370 nan 0.000 0.476 164 V N 0.675 120.435 119.914 -0.256 0.000 2.436 164 V HA -0.010 4.110 4.120 0.000 0.000 0.240 164 V C 2.446 178.310 176.094 -0.384 0.000 1.040 164 V CA 0.541 62.631 62.300 -0.351 0.000 1.052 164 V CB -0.174 31.356 31.823 -0.489 0.000 0.707 164 V HN 0.103 nan 8.190 nan 0.000 0.469 165 L N 0.588 121.543 121.223 -0.448 0.000 2.478 165 L HA 0.220 4.560 4.340 0.000 0.000 0.223 165 L C 1.792 178.529 176.870 -0.222 0.000 1.140 165 L CA 1.074 55.742 54.840 -0.287 0.000 0.842 165 L CB -0.503 41.475 42.059 -0.136 0.000 0.953 165 L HN 0.659 nan 8.230 nan 0.000 0.452 166 G N -0.295 108.406 108.800 -0.164 0.000 2.143 166 G HA2 -0.295 3.665 3.960 0.000 0.000 0.249 166 G HA3 -0.295 3.665 3.960 0.000 0.000 0.249 166 G C 0.145 174.919 174.900 -0.210 0.000 0.981 166 G CA -0.365 44.621 45.100 -0.190 0.000 0.665 166 G HN 0.153 nan 8.290 nan 0.000 0.528 167 F N 0.807 120.644 119.950 -0.190 0.000 2.496 167 F HA 0.521 5.048 4.527 -0.000 0.000 0.344 167 F C 1.014 176.663 175.800 -0.252 0.000 1.155 167 F CA 0.210 58.077 58.000 -0.220 0.000 1.302 167 F CB 0.711 39.599 39.000 -0.186 0.000 1.159 167 F HN 0.006 nan 8.300 nan 0.000 0.595 168 Q N 1.973 121.630 119.800 -0.238 0.000 2.345 168 Q HA 0.385 4.725 4.340 0.000 0.000 0.268 168 Q C -1.017 174.767 176.000 -0.359 0.000 1.054 168 Q CA -1.205 54.395 55.803 -0.338 0.000 0.835 168 Q CB 2.437 30.880 28.738 -0.492 0.000 1.339 168 Q HN 0.528 nan 8.270 nan 0.000 0.447 169 L N 0.965 122.126 121.223 -0.104 0.000 2.416 169 L HA 0.133 4.473 4.340 0.000 0.000 0.272 169 L C 0.670 177.647 176.870 0.179 0.000 1.161 169 L CA 0.920 55.784 54.840 0.040 0.000 0.845 169 L CB 0.733 42.862 42.059 0.116 0.000 1.119 169 L HN 0.604 nan 8.230 nan 0.000 0.464 170 S N 1.853 117.688 115.700 0.225 0.000 2.438 170 S HA 0.201 4.671 4.470 0.000 0.000 0.220 170 S C -0.545 174.423 174.600 0.614 0.000 1.045 170 S CA 0.639 59.024 58.200 0.310 0.000 0.940 170 S CB -0.033 63.005 63.200 -0.269 0.000 0.863 170 S HN 0.930 nan 8.310 nan 0.000 0.539 171 D N -1.233 119.439 120.400 0.453 0.000 2.738 171 D HA 0.520 5.160 4.640 0.000 0.000 0.308 171 D C -1.492 175.057 176.300 0.415 0.000 1.311 171 D CA -0.683 53.582 54.000 0.441 0.000 0.799 171 D CB 1.084 42.203 40.800 0.532 0.000 1.332 171 D HN 0.011 nan 8.370 nan 0.000 0.441 172 V N -0.157 119.954 119.914 0.328 0.000 2.789 172 V HA 0.580 4.700 4.120 0.000 0.000 0.311 172 V C -0.535 175.695 176.094 0.226 0.000 1.073 172 V CA -0.685 61.745 62.300 0.215 0.000 0.921 172 V CB 1.766 33.617 31.823 0.047 0.000 1.009 172 V HN 0.572 nan 8.190 nan 0.000 0.426 173 I N 2.504 123.196 120.570 0.203 0.000 2.418 173 I HA 0.381 4.551 4.170 0.000 0.000 0.287 173 I C -0.882 175.282 176.117 0.078 0.000 1.008 173 I CA -0.505 60.899 61.300 0.174 0.000 1.104 173 I CB 2.019 40.130 38.000 0.185 0.000 1.264 173 I HN 0.535 nan 8.210 nan 0.000 0.438 174 D N 8.070 128.508 120.400 0.065 0.000 2.422 174 D HA 0.215 4.855 4.640 0.000 0.000 0.227 174 D C -0.004 176.333 176.300 0.061 0.000 1.190 174 D CA -0.157 53.864 54.000 0.035 0.000 0.905 174 D CB 0.918 41.736 40.800 0.030 0.000 1.034 174 D HN 0.211 nan 8.370 nan 0.000 0.507 175 M N 2.055 121.703 119.600 0.079 0.000 2.220 175 M HA 0.071 4.551 4.480 0.000 0.000 0.343 175 M C 0.518 176.858 176.300 0.067 0.000 1.470 175 M CA 0.050 55.409 55.300 0.099 0.000 1.161 175 M CB 0.067 32.786 32.600 0.197 0.000 1.737 175 M HN -0.120 nan 8.290 nan 0.000 0.464 176 K N 4.718 125.142 120.400 0.041 0.000 2.262 176 K HA 0.346 4.666 4.320 0.000 0.000 0.288 176 K C -0.288 176.315 176.600 0.006 0.000 1.090 176 K CA 0.206 56.509 56.287 0.026 0.000 0.918 176 K CB 0.252 32.765 32.500 0.022 0.000 1.139 176 K HN 0.620 nan 8.250 nan 0.000 0.462 177 M N 2.732 122.336 119.600 0.007 0.000 2.741 177 M HA 0.207 4.687 4.480 0.000 0.000 0.283 177 M C 0.121 176.417 176.300 -0.007 0.000 1.176 177 M CA -0.179 55.109 55.300 -0.019 0.000 1.139 177 M CB 1.338 33.924 32.600 -0.025 0.000 1.234 177 M HN 0.857 nan 8.290 nan 0.000 0.497 178 G N 2.231 111.027 108.800 -0.007 0.000 2.730 178 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 178 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 178 G C -2.620 172.284 174.900 0.006 0.000 1.343 178 G CA -1.330 43.769 45.100 -0.002 0.000 0.826 178 G HN 0.404 nan 8.290 nan 0.000 0.582 179 P HA -0.014 nan 4.420 nan 0.000 0.215 179 P C 1.058 178.365 177.300 0.012 0.000 1.157 179 P CA 1.662 64.768 63.100 0.009 0.000 0.874 179 P CB 0.184 31.889 31.700 0.008 0.000 0.790 180 D N -1.039 119.368 120.400 0.012 0.000 2.342 180 D HA 0.101 4.741 4.640 0.000 0.000 0.221 180 D C -0.601 175.710 176.300 0.018 0.000 1.101 180 D CA 0.242 54.251 54.000 0.014 0.000 0.837 180 D CB 0.473 41.281 40.800 0.013 0.000 0.938 180 D HN -0.062 nan 8.370 nan 0.000 0.508 181 V N 0.468 120.393 119.914 0.019 0.000 2.569 181 V HA 0.366 4.486 4.120 0.000 0.000 0.301 181 V C -0.175 175.938 176.094 0.030 0.000 1.044 181 V CA -0.621 61.694 62.300 0.026 0.000 0.874 181 V CB 2.101 33.940 31.823 0.026 0.000 1.002 181 V HN -0.160 nan 8.190 nan 0.000 0.424 182 T N 4.045 118.620 114.554 0.036 0.000 2.937 182 T HA 0.574 4.924 4.350 0.000 0.000 0.297 182 T C -0.707 174.021 174.700 0.046 0.000 0.991 182 T CA -0.397 61.727 62.100 0.040 0.000 0.990 182 T CB 1.772 70.659 68.868 0.031 0.000 0.991 182 T HN 0.340 nan 8.240 nan 0.000 0.440 183 V N 6.770 126.724 119.914 0.067 0.000 2.409 183 V HA 0.487 4.607 4.120 0.000 0.000 0.291 183 V C -2.167 173.923 176.094 -0.007 0.000 1.020 183 V CA -2.174 60.160 62.300 0.057 0.000 0.848 183 V CB 1.843 33.758 31.823 0.153 0.000 0.990 183 V HN 0.657 nan 8.190 nan 0.000 0.430 184 P HA 0.401 nan 4.420 nan 0.000 0.281 184 P C -0.902 176.110 177.300 -0.479 0.000 1.252 184 P CA -0.212 62.713 63.100 -0.292 0.000 0.778 184 P CB 1.648 33.121 31.700 -0.378 0.000 0.895 185 A N 4.279 126.839 122.820 -0.433 0.000 2.288 185 A HA 0.579 4.899 4.320 0.000 0.000 0.320 185 A C -1.121 176.097 177.584 -0.609 0.000 1.217 185 A CA -0.604 51.138 52.037 -0.491 0.000 0.840 185 A CB 0.352 19.199 19.000 -0.255 0.000 1.179 185 A HN 0.459 nan 8.150 nan 0.000 0.504 186 Y N 1.217 121.265 120.300 -0.419 0.000 2.328 186 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 186 Y C -0.625 174.918 175.900 -0.595 0.000 1.008 186 Y CA -0.272 57.652 58.100 -0.293 0.000 1.129 186 Y CB 1.286 39.636 38.460 -0.183 0.000 1.185 186 Y HN 0.563 nan 8.280 nan 0.000 0.476 187 F N 4.208 124.142 119.950 -0.027 0.000 2.411 187 F HA 0.569 5.096 4.527 0.000 0.000 0.352 187 F C -0.523 175.223 175.800 -0.091 0.000 1.123 187 F CA -0.833 57.065 58.000 -0.170 0.000 1.044 187 F CB 0.790 39.610 39.000 -0.301 0.000 1.135 187 F HN 0.191 nan 8.300 nan 0.000 0.461 188 L N 4.270 125.492 121.223 -0.002 0.000 2.342 188 L HA 0.593 4.933 4.340 0.000 0.000 0.271 188 L C -0.293 176.634 176.870 0.095 0.000 1.008 188 L CA -0.939 53.889 54.840 -0.021 0.000 0.818 188 L CB 1.914 43.896 42.059 -0.129 0.000 1.296 188 L HN 0.617 nan 8.230 nan 0.000 0.427 189 H N 0.219 119.331 119.070 0.071 0.000 2.797 189 H HA 0.463 5.019 4.556 0.000 0.000 0.372 189 H C -0.346 174.999 175.328 0.028 0.000 1.168 189 H CA -1.000 55.070 56.048 0.036 0.000 1.163 189 H CB 2.118 31.783 29.762 -0.162 0.000 1.778 189 H HN 0.842 nan 8.280 nan 0.000 0.551 190 C N 0.930 120.262 119.300 0.055 0.000 3.657 190 C HA 0.394 4.854 4.460 0.000 0.000 0.291 190 C C -0.176 174.771 174.990 -0.072 0.000 1.572 190 C CA 0.033 58.931 59.018 -0.201 0.000 1.818 190 C CB -1.675 25.710 27.740 -0.592 0.000 2.903 190 C HN 0.924 nan 8.230 nan 0.000 0.632 191 N N -0.140 118.578 118.700 0.030 0.000 3.517 191 N HA 0.165 4.905 4.740 0.000 0.000 0.329 191 N C 0.164 175.638 175.510 -0.058 0.000 1.569 191 N CA -0.515 52.527 53.050 -0.015 0.000 0.852 191 N CB 0.075 38.546 38.487 -0.027 0.000 1.955 191 N HN 0.008 nan 8.380 nan 0.000 0.555 192 E N -0.572 119.580 120.200 -0.079 0.000 2.153 192 E HA -0.112 4.239 4.350 0.000 0.000 0.194 192 E C 0.115 176.632 176.600 -0.138 0.000 0.988 192 E CA 0.533 56.857 56.400 -0.126 0.000 0.811 192 E CB 0.037 29.691 29.700 -0.076 0.000 0.746 192 E HN 0.277 nan 8.360 nan 0.000 0.466 193 R N 1.300 121.759 120.500 -0.069 0.000 2.538 193 R HA -0.096 4.244 4.340 0.000 0.000 0.282 193 R C 1.501 177.768 176.300 -0.056 0.000 1.009 193 R CA -0.006 56.074 56.100 -0.032 0.000 1.063 193 R CB 0.293 30.600 30.300 0.013 0.000 0.945 193 R HN 0.252 nan 8.270 nan 0.000 0.414 194 H N 4.062 123.053 119.070 -0.132 0.000 2.292 194 H HA -0.202 4.354 4.556 0.000 0.000 0.292 194 H C -0.268 175.095 175.328 0.058 0.000 1.100 194 H CA 2.326 58.275 56.048 -0.164 0.000 1.238 194 H CB 0.220 29.930 29.762 -0.086 0.000 1.355 194 H HN 0.734 nan 8.280 nan 0.000 0.484 195 H N -3.025 116.078 119.070 0.054 0.000 2.954 195 H HA 0.254 4.810 4.556 -0.000 0.000 0.361 195 H C -0.298 175.099 175.328 0.115 0.000 1.122 195 H CA -0.205 55.870 56.048 0.045 0.000 1.217 195 H CB 1.371 31.188 29.762 0.091 0.000 1.776 195 H HN -0.073 nan 8.280 nan 0.000 0.533 196 T N 2.398 117.038 114.554 0.144 0.000 3.015 196 T HA 0.129 4.479 4.350 0.000 0.000 0.250 196 T C 0.231 174.899 174.700 -0.054 0.000 1.057 196 T CA 0.254 62.425 62.100 0.118 0.000 1.066 196 T CB 0.018 69.041 68.868 0.257 0.000 0.959 196 T HN 0.433 nan 8.240 nan 0.000 0.488 197 L N 0.899 122.039 121.223 -0.139 0.000 2.472 197 L HA 0.794 5.134 4.340 0.000 0.000 0.260 197 L C -1.832 174.850 176.870 -0.313 0.000 0.963 197 L CA -0.824 53.756 54.840 -0.434 0.000 0.829 197 L CB 1.661 43.191 42.059 -0.882 0.000 1.348 197 L HN -0.022 nan 8.230 nan 0.000 0.408 198 A N 5.090 127.700 122.820 -0.350 0.000 2.401 198 A HA 0.894 5.214 4.320 0.000 0.000 0.310 198 A C -1.318 176.006 177.584 -0.433 0.000 1.075 198 A CA -0.461 51.259 52.037 -0.529 0.000 0.746 198 A CB 1.232 19.784 19.000 -0.747 0.000 1.277 198 A HN 0.650 nan 8.150 nan 0.000 0.425 199 I N 1.060 121.379 120.570 -0.419 0.000 2.498 199 I HA 0.677 4.847 4.170 0.000 0.000 0.290 199 I C 0.077 176.019 176.117 -0.291 0.000 1.032 199 I CA -0.300 60.840 61.300 -0.267 0.000 1.073 199 I CB 2.140 40.048 38.000 -0.152 0.000 1.251 199 I HN 0.842 nan 8.210 nan 0.000 0.426 200 A N 4.235 126.818 122.820 -0.394 0.000 2.547 200 A HA 0.791 5.111 4.320 0.000 0.000 0.297 200 A C -0.706 176.546 177.584 -0.554 0.000 1.056 200 A CA -0.588 51.070 52.037 -0.632 0.000 0.688 200 A CB 1.594 19.789 19.000 -1.341 0.000 1.282 200 A HN 0.782 nan 8.150 nan 0.000 0.400 201 A N 1.982 124.574 122.820 -0.380 0.000 3.091 201 A HA 0.587 4.907 4.320 0.000 0.000 0.264 201 A C -0.356 177.192 177.584 -0.060 0.000 1.673 201 A CA -0.104 51.817 52.037 -0.193 0.000 1.362 201 A CB -1.104 17.839 19.000 -0.095 0.000 1.137 201 A HN 0.581 nan 8.150 nan 0.000 0.617 202 F N 1.607 121.532 119.950 -0.041 0.000 2.375 202 F HA 0.351 4.878 4.527 -0.000 0.000 0.333 202 F C -1.412 174.374 175.800 -0.023 0.000 1.104 202 F CA -2.300 55.679 58.000 -0.035 0.000 1.149 202 F CB 1.458 40.435 39.000 -0.038 0.000 1.190 202 F HN 0.311 nan 8.300 nan 0.000 0.533 203 P HA 0.262 nan 4.420 nan 0.000 0.247 203 P C -1.108 176.247 177.300 0.092 0.000 1.756 203 P CA 0.352 63.511 63.100 0.098 0.000 1.117 203 P CB 0.288 32.024 31.700 0.061 0.000 1.869 204 L N 4.258 125.548 121.223 0.112 0.000 2.354 204 L HA 0.432 4.772 4.340 0.000 0.000 0.264 204 L C -1.388 175.534 176.870 0.086 0.000 1.008 204 L CA -2.175 52.731 54.840 0.110 0.000 0.819 204 L CB 2.385 44.547 42.059 0.172 0.000 1.339 204 L HN -0.044 nan 8.230 nan 0.000 0.420 205 P HA 0.051 nan 4.420 nan 0.000 0.241 205 P C -0.460 176.882 177.300 0.070 0.000 1.191 205 P CA 0.710 63.847 63.100 0.063 0.000 0.771 205 P CB 0.160 31.894 31.700 0.056 0.000 0.929 206 K N -0.607 119.849 120.400 0.093 0.000 2.185 206 K HA 0.332 4.652 4.320 0.000 0.000 0.240 206 K C 1.168 177.822 176.600 0.090 0.000 0.983 206 K CA -0.681 55.663 56.287 0.096 0.000 0.873 206 K CB 1.180 33.756 32.500 0.126 0.000 1.118 206 K HN -0.181 nan 8.250 nan 0.000 0.441 207 R N 0.240 120.779 120.500 0.065 0.000 2.115 207 R HA 0.076 4.416 4.340 0.000 0.000 0.226 207 R C 0.910 177.250 176.300 0.066 0.000 1.100 207 R CA 1.010 57.137 56.100 0.046 0.000 0.980 207 R CB -0.270 30.028 30.300 -0.004 0.000 0.875 207 R HN 0.564 nan 8.270 nan 0.000 0.445 208 I N -4.346 116.278 120.570 0.091 0.000 2.828 208 I HA 0.220 4.390 4.170 0.000 0.000 0.302 208 I C 0.935 177.207 176.117 0.259 0.000 1.101 208 I CA -0.921 60.471 61.300 0.154 0.000 1.031 208 I CB 1.988 40.028 38.000 0.067 0.000 1.231 208 I HN -0.109 nan 8.210 nan 0.000 0.427 209 H N 3.842 123.065 119.070 0.256 0.000 2.343 209 H HA 0.086 4.642 4.556 -0.000 0.000 0.303 209 H C -0.395 175.194 175.328 0.434 0.000 1.068 209 H CA 1.445 57.699 56.048 0.342 0.000 1.359 209 H CB 0.444 30.481 29.762 0.459 0.000 1.402 209 H HN 0.835 nan 8.280 nan 0.000 0.515 210 H N -2.110 117.062 119.070 0.170 0.000 3.003 210 H HA 0.216 4.772 4.556 0.000 0.000 0.327 210 H C -1.618 173.972 175.328 0.437 0.000 1.353 210 H CA -0.788 55.360 56.048 0.166 0.000 1.142 210 H CB 0.536 30.314 29.762 0.026 0.000 1.864 210 H HN 0.137 nan 8.280 nan 0.000 0.529 211 F N 0.969 121.125 119.950 0.343 0.000 2.579 211 F HA 0.745 5.272 4.527 0.000 0.000 0.324 211 F C -0.698 175.268 175.800 0.276 0.000 1.058 211 F CA -1.238 56.954 58.000 0.320 0.000 0.944 211 F CB 2.308 41.528 39.000 0.367 0.000 1.245 211 F HN 0.491 nan 8.300 nan 0.000 0.477 212 M N 4.132 123.812 119.600 0.134 0.000 2.464 212 M HA 0.582 5.062 4.480 0.000 0.000 0.308 212 M C -2.357 173.899 176.300 -0.073 0.000 1.127 212 M CA -0.722 54.480 55.300 -0.164 0.000 0.913 212 M CB 2.264 34.514 32.600 -0.583 0.000 1.689 212 M HN 0.895 nan 8.290 nan 0.000 0.445 213 L N 2.781 123.963 121.223 -0.068 0.000 2.365 213 L HA 0.541 4.881 4.340 0.000 0.000 0.273 213 L C -0.419 176.390 176.870 -0.102 0.000 1.000 213 L CA -0.548 54.310 54.840 0.031 0.000 0.819 213 L CB 2.238 44.417 42.059 0.199 0.000 1.284 213 L HN 0.715 nan 8.230 nan 0.000 0.418 214 E N 2.474 122.658 120.200 -0.026 0.000 2.166 214 E HA 0.537 4.887 4.350 0.000 0.000 0.275 214 E C -0.993 175.557 176.600 -0.083 0.000 0.941 214 E CA -0.710 55.642 56.400 -0.081 0.000 0.784 214 E CB 1.961 31.640 29.700 -0.036 0.000 1.115 214 E HN 0.411 nan 8.360 nan 0.000 0.399 215 V N 0.947 120.734 119.914 -0.213 0.000 3.093 215 V HA 0.669 4.789 4.120 0.000 0.000 0.320 215 V C 0.818 176.918 176.094 0.009 0.000 1.093 215 V CA 0.058 62.187 62.300 -0.284 0.000 1.016 215 V CB 1.287 32.808 31.823 -0.503 0.000 1.096 215 V HN 0.790 nan 8.190 nan 0.000 0.452 216 A N 1.025 123.839 122.820 -0.011 0.000 2.072 216 A HA 0.381 4.701 4.320 0.000 0.000 0.216 216 A C 1.247 178.967 177.584 0.227 0.000 1.156 216 A CA 0.998 53.119 52.037 0.139 0.000 0.701 216 A CB -0.546 18.496 19.000 0.070 0.000 0.816 216 A HN 1.560 nan 8.150 nan 0.000 0.458 217 S N -2.351 113.320 115.700 -0.049 0.000 2.627 217 S HA 0.489 4.959 4.470 0.000 0.000 0.283 217 S C 0.387 174.387 174.600 -1.000 0.000 1.127 217 S CA -0.212 57.728 58.200 -0.433 0.000 0.863 217 S CB 0.968 64.048 63.200 -0.199 0.000 1.121 217 S HN 0.431 nan 8.310 nan 0.000 0.479 218 L N 1.182 121.458 121.223 -1.578 0.000 2.083 218 L HA 0.022 4.362 4.340 0.000 0.000 0.209 218 L C 1.678 178.237 176.870 -0.519 0.000 1.083 218 L CA 2.171 56.239 54.840 -1.288 0.000 0.752 218 L CB -1.068 40.243 42.059 -1.247 0.000 0.899 218 L HN 0.824 nan 8.230 nan 0.000 0.433 219 D N -0.220 119.958 120.400 -0.371 0.000 2.178 219 D HA -0.177 4.463 4.640 0.000 0.000 0.201 219 D C 1.708 178.022 176.300 0.024 0.000 0.980 219 D CA 1.295 55.178 54.000 -0.193 0.000 0.842 219 D CB -0.167 40.598 40.800 -0.058 0.000 0.948 219 D HN 0.450 nan 8.370 nan 0.000 0.472 220 D N 0.253 120.666 120.400 0.022 0.000 2.123 220 D HA -0.110 4.530 4.640 0.000 0.000 0.196 220 D C 2.304 178.783 176.300 0.297 0.000 0.992 220 D CA 0.525 54.617 54.000 0.152 0.000 0.833 220 D CB -0.171 40.635 40.800 0.010 0.000 0.954 220 D HN 0.119 nan 8.370 nan 0.000 0.455 221 V N 0.923 120.962 119.914 0.208 0.000 2.307 221 V HA -0.110 4.010 4.120 0.000 0.000 0.245 221 V C 2.594 178.897 176.094 0.349 0.000 1.045 221 V CA 1.940 64.501 62.300 0.435 0.000 1.024 221 V CB -1.035 30.982 31.823 0.323 0.000 0.651 221 V HN 0.219 nan 8.190 nan 0.000 0.449 222 G N -0.755 108.086 108.800 0.070 0.000 2.418 222 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 222 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 222 G C 1.580 176.450 174.900 -0.050 0.000 1.158 222 G CA 0.814 45.862 45.100 -0.086 0.000 0.771 222 G HN 0.464 nan 8.290 nan 0.000 0.545 223 F N 1.485 121.463 119.950 0.046 0.000 2.146 223 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 223 F C 3.113 178.921 175.800 0.013 0.000 1.096 223 F CA 0.749 58.762 58.000 0.023 0.000 1.275 223 F CB -0.003 39.004 39.000 0.011 0.000 1.008 223 F HN 0.240 nan 8.300 nan 0.000 0.480 224 A N -0.223 122.741 122.820 0.239 0.000 1.933 224 A HA -0.233 4.087 4.320 0.000 0.000 0.218 224 A C 1.998 179.521 177.584 -0.103 0.000 1.175 224 A CA 1.284 53.347 52.037 0.043 0.000 0.628 224 A CB -1.337 17.597 19.000 -0.110 0.000 0.814 224 A HN 0.456 nan 8.150 nan 0.000 0.444 225 F N 1.126 120.872 119.950 -0.341 0.000 2.095 225 F HA -0.245 4.282 4.527 0.000 0.000 0.298 225 F C 1.830 177.376 175.800 -0.424 0.000 1.104 225 F CA 2.268 59.764 58.000 -0.841 0.000 1.232 225 F CB -0.107 38.456 39.000 -0.728 0.000 0.987 225 F HN 0.236 nan 8.300 nan 0.000 0.475 226 D N -0.092 120.337 120.400 0.049 0.000 2.117 226 D HA -0.132 4.508 4.640 0.000 0.000 0.197 226 D C 2.390 178.649 176.300 -0.068 0.000 0.987 226 D CA 1.124 55.144 54.000 0.033 0.000 0.829 226 D CB -0.314 40.541 40.800 0.091 0.000 0.961 226 D HN 0.315 nan 8.370 nan 0.000 0.460 227 R N 0.203 120.662 120.500 -0.068 0.000 2.091 227 R HA -0.076 4.264 4.340 0.000 0.000 0.238 227 R C 2.314 178.529 176.300 -0.142 0.000 1.136 227 R CA 0.834 56.882 56.100 -0.087 0.000 0.959 227 R CB -0.459 29.790 30.300 -0.084 0.000 0.856 227 R HN 0.125 nan 8.270 nan 0.000 0.437 228 V N 1.125 120.901 119.914 -0.230 0.000 2.379 228 V HA -0.198 3.922 4.120 0.000 0.000 0.245 228 V C 1.816 177.756 176.094 -0.257 0.000 1.044 228 V CA 1.933 64.097 62.300 -0.226 0.000 1.036 228 V CB -0.451 31.218 31.823 -0.258 0.000 0.664 228 V HN 0.262 nan 8.190 nan 0.000 0.453 229 D N 0.454 120.619 120.400 -0.391 0.000 2.178 229 D HA -0.123 4.517 4.640 0.000 0.000 0.201 229 D C 2.121 178.331 176.300 -0.151 0.000 0.980 229 D CA 1.326 55.131 54.000 -0.326 0.000 0.842 229 D CB -0.100 40.485 40.800 -0.358 0.000 0.948 229 D HN 0.361 nan 8.370 nan 0.000 0.472 230 A N 0.148 122.900 122.820 -0.113 0.000 1.978 230 A HA -0.163 4.157 4.320 0.000 0.000 0.220 230 A C 1.499 179.050 177.584 -0.055 0.000 1.170 230 A CA 1.745 53.745 52.037 -0.063 0.000 0.636 230 A CB -0.273 18.699 19.000 -0.047 0.000 0.810 230 A HN 0.149 nan 8.150 nan 0.000 0.448 231 D N -1.424 118.937 120.400 -0.064 0.000 2.368 231 D HA 0.334 4.974 4.640 0.000 0.000 0.218 231 D C 1.145 177.413 176.300 -0.053 0.000 1.112 231 D CA 0.842 54.814 54.000 -0.046 0.000 0.834 231 D CB -0.095 40.688 40.800 -0.028 0.000 0.953 231 D HN 0.511 nan 8.370 nan 0.000 0.505 232 G N 1.134 109.892 108.800 -0.070 0.000 2.249 232 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 232 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 232 G C 0.781 175.638 174.900 -0.072 0.000 1.036 232 G CA 0.226 45.285 45.100 -0.068 0.000 0.824 232 G HN 0.448 nan 8.290 nan 0.000 0.504 233 L N -0.293 120.878 121.223 -0.087 0.000 2.607 233 L HA 0.310 4.650 4.340 0.000 0.000 0.228 233 L C 1.152 177.986 176.870 -0.060 0.000 1.123 233 L CA -0.559 54.242 54.840 -0.065 0.000 0.890 233 L CB -0.009 42.037 42.059 -0.022 0.000 1.103 233 L HN 0.191 nan 8.230 nan 0.000 0.468 234 I N 1.118 121.613 120.570 -0.125 0.000 2.556 234 I HA -0.039 4.131 4.170 0.000 0.000 0.284 234 I C 1.547 177.671 176.117 0.012 0.000 1.114 234 I CA 0.689 61.924 61.300 -0.109 0.000 1.418 234 I CB 1.228 39.044 38.000 -0.306 0.000 1.394 234 I HN 0.209 nan 8.210 nan 0.000 0.552 235 T N 0.580 115.193 114.554 0.099 0.000 2.978 235 T HA 0.185 4.535 4.350 0.000 0.000 0.248 235 T C 0.696 175.464 174.700 0.114 0.000 1.018 235 T CA -0.097 62.056 62.100 0.088 0.000 1.026 235 T CB 0.401 69.316 68.868 0.079 0.000 1.032 235 T HN 0.420 nan 8.240 nan 0.000 0.485 236 S N 1.797 117.631 115.700 0.222 0.000 2.575 236 S HA 0.582 5.052 4.470 0.000 0.000 0.278 236 S C -0.142 174.719 174.600 0.434 0.000 1.139 236 S CA -0.870 57.485 58.200 0.259 0.000 0.954 236 S CB 1.996 65.311 63.200 0.191 0.000 1.054 236 S HN 0.678 nan 8.310 nan 0.000 0.483 237 T N 0.881 115.661 114.554 0.376 0.000 2.726 237 T HA 0.491 4.841 4.350 0.000 0.000 0.294 237 T C 0.501 175.454 174.700 0.421 0.000 1.013 237 T CA -0.632 61.717 62.100 0.416 0.000 0.996 237 T CB -0.040 68.967 68.868 0.232 0.000 1.016 237 T HN 0.449 nan 8.240 nan 0.000 0.529 238 L N 1.409 122.781 121.223 0.248 0.000 2.485 238 L HA 0.499 4.839 4.340 0.000 0.000 0.275 238 L C 1.066 177.926 176.870 -0.017 0.000 1.207 238 L CA 0.607 55.552 54.840 0.174 0.000 0.855 238 L CB -0.068 42.030 42.059 0.066 0.000 1.114 238 L HN 1.105 nan 8.230 nan 0.000 0.485 239 G N 3.064 111.554 108.800 -0.518 0.000 2.550 239 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 239 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 239 G C -1.961 171.975 174.900 -1.606 0.000 1.402 239 G CA -0.731 43.628 45.100 -1.236 0.000 0.784 239 G HN 0.468 nan 8.290 nan 0.000 0.482 240 R N 0.173 119.635 120.500 -1.730 0.000 2.561 240 R HA 0.389 4.729 4.340 0.000 0.000 0.297 240 R C -0.845 175.076 176.300 -0.630 0.000 0.969 240 R CA -0.729 54.713 56.100 -1.097 0.000 0.879 240 R CB 0.980 30.590 30.300 -1.150 0.000 1.178 240 R HN 0.673 nan 8.270 nan 0.000 0.445 241 H N 1.589 120.582 119.070 -0.127 0.000 2.690 241 H HA 0.008 4.564 4.556 0.000 0.000 0.365 241 H C 1.106 176.382 175.328 -0.088 0.000 1.142 241 H CA 0.788 56.811 56.048 -0.041 0.000 1.417 241 H CB 1.679 31.442 29.762 0.002 0.000 1.446 241 H HN 0.714 nan 8.280 nan 0.000 0.599 242 T N -0.538 114.024 114.554 0.014 0.000 2.904 242 T HA -0.165 4.185 4.350 0.000 0.000 0.267 242 T C 1.434 176.083 174.700 -0.085 0.000 1.059 242 T CA 1.066 63.140 62.100 -0.045 0.000 1.137 242 T CB 0.147 68.923 68.868 -0.154 0.000 0.879 242 T HN 0.601 nan 8.240 nan 0.000 0.467 243 N N 2.669 121.127 118.700 -0.404 0.000 2.333 243 N HA -0.063 4.677 4.740 0.000 0.000 0.183 243 N C 1.322 176.439 175.510 -0.655 0.000 1.030 243 N CA 1.530 54.283 53.050 -0.495 0.000 0.867 243 N CB -0.763 37.317 38.487 -0.678 0.000 1.027 243 N HN 0.558 nan 8.380 nan 0.000 0.435 244 D N -1.208 118.765 120.400 -0.712 0.000 2.350 244 D HA -0.052 4.588 4.640 0.000 0.000 0.213 244 D C -0.205 175.984 176.300 -0.184 0.000 1.031 244 D CA -0.092 53.520 54.000 -0.647 0.000 0.861 244 D CB -1.067 39.502 40.800 -0.385 0.000 0.926 244 D HN 0.595 nan 8.370 nan 0.000 0.520 245 H N -1.355 117.638 119.070 -0.128 0.000 2.958 245 H HA -0.206 4.350 4.556 0.000 0.000 0.274 245 H C 0.091 175.361 175.328 -0.096 0.000 1.184 245 H CA 0.319 56.311 56.048 -0.092 0.000 1.143 245 H CB -1.845 27.874 29.762 -0.072 0.000 1.297 245 H HN 0.321 nan 8.280 nan 0.000 0.356 246 M N 1.419 121.073 119.600 0.091 0.000 2.217 246 M HA 0.297 4.777 4.480 0.000 0.000 0.354 246 M C -0.283 176.017 176.300 0.001 0.000 1.225 246 M CA -0.168 55.169 55.300 0.062 0.000 1.137 246 M CB 0.648 33.355 32.600 0.179 0.000 1.576 246 M HN 0.033 nan 8.290 nan 0.000 0.461 247 V N 5.792 125.707 119.914 0.002 0.000 2.364 247 V HA 0.610 4.730 4.120 0.000 0.000 0.272 247 V C -0.190 175.971 176.094 0.112 0.000 1.036 247 V CA -0.004 62.298 62.300 0.003 0.000 0.880 247 V CB 0.524 32.498 31.823 0.252 0.000 0.991 247 V HN 1.036 nan 8.190 nan 0.000 0.460 248 S N 5.158 120.910 115.700 0.086 0.000 2.643 248 S HA 0.873 5.343 4.470 0.000 0.000 0.270 248 S C -1.038 173.768 174.600 0.343 0.000 1.166 248 S CA -0.844 57.450 58.200 0.157 0.000 0.815 248 S CB 2.208 65.427 63.200 0.030 0.000 1.139 248 S HN 0.777 nan 8.310 nan 0.000 0.472 249 F N -1.092 119.006 119.950 0.246 0.000 2.620 249 F HA 0.916 5.443 4.527 -0.000 0.000 0.320 249 F C -1.839 174.051 175.800 0.151 0.000 1.069 249 F CA -1.439 56.776 58.000 0.357 0.000 0.953 249 F CB 0.639 39.945 39.000 0.510 0.000 1.322 249 F HN 0.621 nan 8.300 nan 0.000 0.479 250 Y N 0.957 121.432 120.300 0.292 0.000 2.485 250 Y HA 0.831 5.381 4.550 -0.000 0.000 0.345 250 Y C -0.027 175.991 175.900 0.197 0.000 0.998 250 Y CA -0.896 57.242 58.100 0.063 0.000 1.059 250 Y CB 2.105 40.554 38.460 -0.019 0.000 1.234 250 Y HN 1.052 nan 8.280 nan 0.000 0.461 251 A N 0.807 123.762 122.820 0.225 0.000 2.594 251 A HA 0.688 5.008 4.320 0.000 0.000 0.291 251 A C -1.200 176.415 177.584 0.052 0.000 1.105 251 A CA -0.814 51.328 52.037 0.176 0.000 0.694 251 A CB 1.600 20.762 19.000 0.270 0.000 1.291 251 A HN 0.507 nan 8.150 nan 0.000 0.410 252 S N 0.338 116.020 115.700 -0.030 0.000 2.499 252 S HA 0.595 5.065 4.470 0.000 0.000 0.279 252 S C 0.583 174.918 174.600 -0.442 0.000 1.219 252 S CA 0.285 58.393 58.200 -0.153 0.000 1.062 252 S CB 0.211 63.336 63.200 -0.124 0.000 0.978 252 S HN 1.348 nan 8.310 nan 0.000 0.489 253 T N 3.051 117.262 114.554 -0.570 0.000 2.824 253 T HA 0.434 4.784 4.350 0.000 0.000 0.277 253 T C -2.064 172.108 174.700 -0.880 0.000 0.975 253 T CA -1.581 59.801 62.100 -1.195 0.000 0.966 253 T CB 0.368 68.632 68.868 -1.006 0.000 1.054 253 T HN 0.315 nan 8.240 nan 0.000 0.533 254 P HA 0.057 nan 4.420 nan 0.000 0.225 254 P C 1.097 178.327 177.300 -0.117 0.000 1.148 254 P CA 0.624 63.416 63.100 -0.513 0.000 0.779 254 P CB 0.013 31.395 31.700 -0.530 0.000 0.780 255 S N -1.997 113.738 115.700 0.057 0.000 2.575 255 S HA 0.283 4.753 4.470 0.000 0.000 0.215 255 S C 1.716 176.371 174.600 0.093 0.000 0.966 255 S CA 0.632 58.958 58.200 0.210 0.000 0.911 255 S CB -0.412 63.032 63.200 0.408 0.000 0.780 255 S HN 0.320 nan 8.310 nan 0.000 0.514 256 G N 1.011 109.807 108.800 -0.006 0.000 2.299 256 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 256 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 256 G C 0.288 175.210 174.900 0.035 0.000 1.027 256 G CA 0.056 45.158 45.100 0.004 0.000 0.619 256 G HN 0.416 nan 8.290 nan 0.000 0.513 257 V N 2.151 122.124 119.914 0.098 0.000 2.763 257 V HA 0.316 4.436 4.120 0.000 0.000 0.306 257 V C 0.878 177.023 176.094 0.086 0.000 1.059 257 V CA 0.509 62.904 62.300 0.159 0.000 1.138 257 V CB 1.295 33.303 31.823 0.309 0.000 0.940 257 V HN 0.482 nan 8.190 nan 0.000 0.489 258 E N 2.090 122.327 120.200 0.061 0.000 2.250 258 E HA 0.591 4.941 4.350 0.000 0.000 0.269 258 E C -0.959 175.613 176.600 -0.047 0.000 1.018 258 E CA -0.561 55.836 56.400 -0.004 0.000 0.873 258 E CB 2.293 31.971 29.700 -0.037 0.000 1.134 258 E HN 0.432 nan 8.360 nan 0.000 0.403 259 V N 1.287 121.091 119.914 -0.184 0.000 2.656 259 V HA 0.281 4.401 4.120 0.000 0.000 0.307 259 V C -1.134 174.717 176.094 -0.407 0.000 1.051 259 V CA -0.445 61.542 62.300 -0.520 0.000 0.893 259 V CB 1.848 33.312 31.823 -0.598 0.000 0.999 259 V HN 0.731 nan 8.190 nan 0.000 0.426 260 E N 4.751 124.655 120.200 -0.493 0.000 2.171 260 E HA 0.394 4.744 4.350 0.000 0.000 0.271 260 E C -2.148 174.183 176.600 -0.448 0.000 0.916 260 E CA -0.689 55.285 56.400 -0.711 0.000 0.774 260 E CB 1.722 30.919 29.700 -0.838 0.000 1.128 260 E HN 0.730 nan 8.360 nan 0.000 0.403 261 Y N 3.082 122.932 120.300 -0.750 0.000 2.338 261 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 261 Y C -0.234 175.440 175.900 -0.376 0.000 0.965 261 Y CA -0.248 57.518 58.100 -0.557 0.000 1.208 261 Y CB 1.499 39.465 38.460 -0.824 0.000 1.132 261 Y HN 0.629 nan 8.280 nan 0.000 0.469 262 G N 3.003 111.659 108.800 -0.240 0.000 2.949 262 G HA2 0.520 4.480 3.960 0.000 0.000 0.285 262 G HA3 0.520 4.480 3.960 0.000 0.000 0.285 262 G C -2.467 172.474 174.900 0.068 0.000 1.395 262 G CA -0.855 44.221 45.100 -0.039 0.000 0.901 262 G HN 0.625 nan 8.290 nan 0.000 0.519 263 W N -0.890 120.370 121.300 -0.067 0.000 3.213 263 W HA 0.500 5.160 4.660 -0.000 0.000 0.318 263 W C 0.385 176.903 176.519 -0.003 0.000 1.248 263 W CA 0.129 57.446 57.345 -0.047 0.000 1.187 263 W CB 1.521 30.964 29.460 -0.029 0.000 1.403 263 W HN 1.365 nan 8.180 nan 0.000 0.556 264 S N 1.783 116.945 115.700 -0.896 0.000 3.672 264 S HA -0.088 4.382 4.470 0.000 0.000 0.319 264 S C -0.089 174.266 174.600 -0.408 0.000 1.151 264 S CA 0.875 58.496 58.200 -0.966 0.000 0.911 264 S CB -1.760 60.401 63.200 -1.731 0.000 0.939 264 S HN 1.515 nan 8.310 nan 0.000 0.524 265 A N 1.234 123.922 122.820 -0.220 0.000 2.386 265 A HA 0.576 4.896 4.320 0.000 0.000 0.248 265 A C 0.548 178.077 177.584 -0.093 0.000 1.082 265 A CA 0.156 52.133 52.037 -0.099 0.000 0.789 265 A CB 0.257 19.234 19.000 -0.037 0.000 1.025 265 A HN 0.815 nan 8.150 nan 0.000 0.490 266 R N 0.324 120.783 120.500 -0.069 0.000 2.532 266 R HA 0.611 4.951 4.340 0.000 0.000 0.272 266 R C -0.144 176.127 176.300 -0.048 0.000 1.032 266 R CA 0.056 56.123 56.100 -0.055 0.000 1.089 266 R CB 0.509 30.772 30.300 -0.061 0.000 1.098 266 R HN 0.676 nan 8.270 nan 0.000 0.526 267 T N -1.528 113.001 114.554 -0.042 0.000 2.948 267 T HA 0.464 4.814 4.350 0.000 0.000 0.285 267 T C -0.021 174.598 174.700 -0.134 0.000 1.019 267 T CA -0.923 61.127 62.100 -0.083 0.000 1.013 267 T CB 1.588 70.414 68.868 -0.070 0.000 1.117 267 T HN 0.307 nan 8.240 nan 0.000 0.533 268 V N 2.575 122.310 119.914 -0.298 0.000 2.472 268 V HA 0.471 4.591 4.120 0.000 0.000 0.290 268 V C 0.023 175.992 176.094 -0.210 0.000 1.037 268 V CA -0.551 61.471 62.300 -0.462 0.000 0.908 268 V CB 1.248 32.432 31.823 -1.066 0.000 0.985 268 V HN 1.129 nan 8.190 nan 0.000 0.454 269 D N 4.290 124.681 120.400 -0.014 0.000 2.654 269 D HA 0.329 4.969 4.640 0.000 0.000 0.255 269 D C 0.700 177.045 176.300 0.075 0.000 1.101 269 D CA -0.850 53.165 54.000 0.025 0.000 1.116 269 D CB 1.512 42.350 40.800 0.063 0.000 1.348 269 D HN 0.223 nan 8.370 nan 0.000 0.609 270 R N -0.536 120.001 120.500 0.062 0.000 2.148 270 R HA -0.050 4.290 4.340 0.000 0.000 0.227 270 R C 1.968 178.330 176.300 0.104 0.000 1.103 270 R CA 1.417 57.561 56.100 0.074 0.000 0.983 270 R CB -0.192 30.134 30.300 0.044 0.000 0.874 270 R HN 0.567 nan 8.270 nan 0.000 0.451 271 S N -0.277 115.487 115.700 0.106 0.000 2.603 271 S HA -0.052 4.418 4.470 0.000 0.000 0.220 271 S C 0.439 175.107 174.600 0.114 0.000 0.967 271 S CA -0.612 57.640 58.200 0.087 0.000 0.920 271 S CB -0.191 63.042 63.200 0.055 0.000 0.773 271 S HN 0.331 nan 8.310 nan 0.000 0.529 272 W N 3.396 124.691 121.300 -0.009 0.000 2.231 272 W HA 0.328 4.988 4.660 -0.000 0.000 0.341 272 W C -0.450 176.080 176.519 0.019 0.000 1.298 272 W CA 0.208 57.552 57.345 -0.003 0.000 1.266 272 W CB 0.720 30.162 29.460 -0.031 0.000 1.172 272 W HN 0.166 nan 8.180 nan 0.000 0.568 273 V N 4.673 124.198 119.914 -0.649 0.000 2.735 273 V HA 0.503 4.623 4.120 0.000 0.000 0.310 273 V C -0.506 175.280 176.094 -0.513 0.000 1.061 273 V CA -1.200 60.877 62.300 -0.372 0.000 0.913 273 V CB 0.963 32.640 31.823 -0.244 0.000 1.005 273 V HN 0.280 nan 8.190 nan 0.000 0.428 274 V N 4.811 124.671 119.914 -0.091 0.000 2.655 274 V HA 0.463 4.583 4.120 0.000 0.000 0.300 274 V C 0.586 176.647 176.094 -0.055 0.000 1.044 274 V CA 0.847 63.181 62.300 0.057 0.000 1.095 274 V CB 0.890 32.796 31.823 0.138 0.000 0.952 274 V HN 1.193 nan 8.190 nan 0.000 0.485 275 V N 3.154 123.056 119.914 -0.021 0.000 3.167 275 V HA 0.859 4.979 4.120 0.000 0.000 0.310 275 V C -0.672 175.396 176.094 -0.043 0.000 1.207 275 V CA -1.335 60.905 62.300 -0.101 0.000 1.059 275 V CB 2.290 33.969 31.823 -0.240 0.000 1.079 275 V HN 0.960 nan 8.190 nan 0.000 0.446 276 R N -0.246 120.170 120.500 -0.140 0.000 2.807 276 R HA 0.748 5.088 4.340 0.000 0.000 0.276 276 R C -1.178 174.992 176.300 -0.216 0.000 0.979 276 R CA -0.781 55.283 56.100 -0.061 0.000 0.928 276 R CB 1.940 32.238 30.300 -0.004 0.000 1.191 276 R HN 0.942 nan 8.270 nan 0.000 0.471 277 H N 0.091 119.179 119.070 0.030 0.000 2.865 277 H HA 0.253 4.809 4.556 -0.000 0.000 0.372 277 H C -0.655 174.690 175.328 0.028 0.000 1.173 277 H CA -0.841 55.223 56.048 0.026 0.000 1.147 277 H CB 2.629 32.403 29.762 0.021 0.000 1.805 277 H HN 0.718 nan 8.280 nan 0.000 0.553 278 D N 0.286 120.783 120.400 0.161 0.000 2.407 278 D HA 0.126 4.766 4.640 0.000 0.000 0.208 278 D C -0.294 176.063 176.300 0.094 0.000 1.083 278 D CA 0.446 54.507 54.000 0.100 0.000 0.844 278 D CB 1.004 41.844 40.800 0.067 0.000 0.967 278 D HN 0.202 nan 8.370 nan 0.000 0.506 279 S N 0.543 116.310 115.700 0.111 0.000 2.541 279 S HA 0.315 4.785 4.470 0.000 0.000 0.280 279 S C -2.166 172.470 174.600 0.060 0.000 1.112 279 S CA -0.914 57.335 58.200 0.081 0.000 0.925 279 S CB 3.149 66.395 63.200 0.077 0.000 1.067 279 S HN -0.086 nan 8.310 nan 0.000 0.479 280 P HA 0.200 nan 4.420 nan 0.000 0.251 280 P C -0.374 177.036 177.300 0.183 0.000 1.223 280 P CA 0.071 63.218 63.100 0.079 0.000 0.796 280 P CB 0.324 32.099 31.700 0.124 0.000 1.068 281 S N -0.616 115.156 115.700 0.119 0.000 2.547 281 S HA 0.403 4.873 4.470 0.000 0.000 0.281 281 S C 0.875 175.470 174.600 -0.009 0.000 1.118 281 S CA -0.541 57.701 58.200 0.070 0.000 0.947 281 S CB 1.730 65.019 63.200 0.147 0.000 1.053 281 S HN -0.156 nan 8.310 nan 0.000 0.482 282 M N 1.625 121.153 119.600 -0.120 0.000 2.160 282 M HA 0.140 4.620 4.480 0.000 0.000 0.264 282 M C 0.203 176.551 176.300 0.080 0.000 1.073 282 M CA 1.306 56.579 55.300 -0.046 0.000 1.142 282 M CB 0.151 32.683 32.600 -0.114 0.000 1.358 282 M HN 0.726 nan 8.290 nan 0.000 0.422 283 W N -1.329 119.933 121.300 -0.064 0.000 3.074 283 W HA 0.546 5.206 4.660 0.000 0.000 0.332 283 W C -0.010 176.432 176.519 -0.129 0.000 1.253 283 W CA -0.650 56.651 57.345 -0.072 0.000 1.180 283 W CB -0.141 29.276 29.460 -0.073 0.000 1.445 283 W HN 0.433 nan 8.180 nan 0.000 0.573 284 G N 0.921 109.903 108.800 0.304 0.000 2.562 284 G HA2 -0.347 3.613 3.960 0.000 0.000 0.250 284 G HA3 -0.347 3.613 3.960 0.000 0.000 0.250 284 G C -0.022 174.923 174.900 0.075 0.000 1.269 284 G CA 1.033 46.234 45.100 0.168 0.000 0.919 284 G HN 1.573 nan 8.290 nan 0.000 0.574 285 H N -0.608 118.502 119.070 0.066 0.000 2.791 285 H HA -0.152 4.404 4.556 0.000 0.000 0.302 285 H C 0.951 176.309 175.328 0.049 0.000 1.198 285 H CA 0.969 57.047 56.048 0.050 0.000 1.145 285 H CB -0.709 29.031 29.762 -0.037 0.000 1.385 285 H HN 0.672 nan 8.280 nan 0.000 0.409 286 K N 1.659 122.169 120.400 0.183 0.000 2.383 286 K HA 0.186 4.506 4.320 0.000 0.000 0.286 286 K C 0.217 176.880 176.600 0.105 0.000 1.051 286 K CA 0.016 56.374 56.287 0.119 0.000 0.974 286 K CB 0.763 33.326 32.500 0.105 0.000 0.968 286 K HN 0.165 nan 8.250 nan 0.000 0.475 287 S N 3.361 119.095 115.700 0.057 0.000 2.488 287 S HA 0.083 4.553 4.470 0.000 0.000 0.278 287 S C 0.358 174.982 174.600 0.041 0.000 1.259 287 S CA -0.752 57.466 58.200 0.031 0.000 1.061 287 S CB 0.327 63.521 63.200 -0.010 0.000 0.910 287 S HN 0.515 nan 8.310 nan 0.000 0.491 288 V N 3.887 123.832 119.914 0.051 0.000 2.940 288 V HA 0.493 4.613 4.120 0.000 0.000 0.366 288 V C 0.395 176.504 176.094 0.026 0.000 1.353 288 V CA -0.668 61.659 62.300 0.044 0.000 1.232 288 V CB -0.821 31.041 31.823 0.064 0.000 1.278 288 V HN 0.691 nan 8.190 nan 0.000 0.546 289 R N 0.000 120.509 120.500 0.015 0.000 2.786 289 R HA 0.000 4.340 4.340 0.000 0.000 0.208 289 R CA 0.000 56.103 56.100 0.006 0.000 0.921 289 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535