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 2ie3_1_C DATA FIRST_RESID 6 DATA SEQUENCE FTKELDQWIE QLNECKQLSE SQVKSLCEKA KEILTKESNV QEVRCPVTVC DATA SEQUENCE GDVHGQFHDL MELFRIGGKS PDTNYLFMGD YVDRGYYSVE TVTLLVALKV DATA SEQUENCE RYRERITILR GNHESRQITQ VYGFYDECLR KYGNANVWKY FTDLFDYLPL DATA SEQUENCE TALVDGQIFC LHGGLSPSID TLDHIRALDR LQEVPHEGPM CDLLWSDPDD DATA SEQUENCE RGGWGISPRG AGYTFGQDIS ETFNHANGLT LVSRAHQLVM EGYNWCHDRN DATA SEQUENCE VVTIFSAPNY CYRCGNQAAI MELDDTLKYS FLQFDPAP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.639 175.800 -0.268 0.000 0.967 6 F CA 0.000 57.868 58.000 -0.220 0.000 1.383 6 F CB 0.000 38.885 39.000 -0.192 0.000 1.145 7 T N 1.862 116.424 114.554 0.013 0.000 2.665 7 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 7 T C 1.700 176.283 174.700 -0.196 0.000 1.035 7 T CA 2.147 64.191 62.100 -0.093 0.000 1.151 7 T CB -0.328 68.499 68.868 -0.067 0.000 0.862 7 T HN 0.200 nan 8.240 nan 0.000 0.438 8 K N 0.628 120.929 120.400 -0.165 0.000 2.113 8 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 8 K C 2.440 178.883 176.600 -0.261 0.000 1.047 8 K CA 1.469 57.657 56.287 -0.165 0.000 0.928 8 K CB -0.140 32.289 32.500 -0.118 0.000 0.716 8 K HN 0.510 nan 8.250 nan 0.000 0.446 9 E N 1.108 121.055 120.200 -0.422 0.000 2.047 9 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 9 E C 2.051 178.110 176.600 -0.903 0.000 0.987 9 E CA 0.733 56.728 56.400 -0.675 0.000 0.799 9 E CB 0.026 29.160 29.700 -0.943 0.000 0.752 9 E HN 0.201 nan 8.360 nan 0.000 0.449 10 L N 1.109 121.803 121.223 -0.881 0.000 2.012 10 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 10 L C 2.251 178.969 176.870 -0.254 0.000 1.073 10 L CA 1.477 55.941 54.840 -0.626 0.000 0.748 10 L CB -0.487 41.336 42.059 -0.394 0.000 0.891 10 L HN 0.206 nan 8.230 nan 0.000 0.431 11 D N -0.647 119.628 120.400 -0.209 0.000 2.133 11 D HA -0.235 4.404 4.640 -0.001 0.000 0.195 11 D C 2.123 178.405 176.300 -0.030 0.000 0.997 11 D CA 1.003 54.953 54.000 -0.082 0.000 0.840 11 D CB -0.205 40.550 40.800 -0.075 0.000 0.947 11 D HN 0.259 nan 8.370 nan 0.000 0.452 12 Q N -0.111 119.646 119.800 -0.072 0.000 1.948 12 Q HA -0.165 4.175 4.340 -0.001 0.000 0.205 12 Q C 2.152 178.249 176.000 0.162 0.000 0.992 12 Q CA 1.364 57.177 55.803 0.017 0.000 0.849 12 Q CB -0.630 28.094 28.738 -0.023 0.000 0.918 12 Q HN 0.343 nan 8.270 nan 0.000 0.421 13 W N 0.957 122.222 121.300 -0.057 0.000 2.275 13 W HA -0.231 4.428 4.660 -0.001 0.000 0.321 13 W C 2.418 178.935 176.519 -0.004 0.000 1.269 13 W CA 0.799 58.124 57.345 -0.034 0.000 1.274 13 W CB -1.302 28.126 29.460 -0.052 0.000 1.141 13 W HN 0.250 nan 8.180 nan 0.000 0.493 14 I N -0.360 120.359 120.570 0.248 0.000 2.142 14 I HA -0.308 3.862 4.170 -0.001 0.000 0.240 14 I C 2.487 178.675 176.117 0.118 0.000 1.078 14 I CA 2.026 63.421 61.300 0.158 0.000 1.343 14 I CB -0.793 37.275 38.000 0.114 0.000 1.046 14 I HN 0.019 nan 8.210 nan 0.000 0.405 15 E N 0.950 121.207 120.200 0.095 0.000 2.097 15 E HA -0.354 3.996 4.350 -0.001 0.000 0.196 15 E C 2.165 178.813 176.600 0.079 0.000 1.000 15 E CA 1.893 58.337 56.400 0.072 0.000 0.804 15 E CB -0.120 29.613 29.700 0.054 0.000 0.740 15 E HN 0.498 nan 8.360 nan 0.000 0.454 16 Q N 0.397 120.251 119.800 0.090 0.000 1.975 16 Q HA -0.192 4.148 4.340 -0.001 0.000 0.205 16 Q C 2.449 178.479 176.000 0.050 0.000 0.990 16 Q CA 1.902 57.745 55.803 0.065 0.000 0.845 16 Q CB -0.235 28.547 28.738 0.072 0.000 0.913 16 Q HN 0.406 nan 8.270 nan 0.000 0.420 17 L N 1.181 122.447 121.223 0.072 0.000 2.189 17 L HA -0.217 4.123 4.340 -0.001 0.000 0.214 17 L C 2.068 179.028 176.870 0.149 0.000 1.097 17 L CA 0.759 55.641 54.840 0.069 0.000 0.764 17 L CB -0.456 41.674 42.059 0.118 0.000 0.900 17 L HN 0.361 nan 8.230 nan 0.000 0.436 18 N N -0.076 118.727 118.700 0.172 0.000 2.512 18 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 18 N C 1.084 176.738 175.510 0.239 0.000 1.073 18 N CA 0.807 54.006 53.050 0.248 0.000 0.911 18 N CB 0.143 38.711 38.487 0.135 0.000 0.964 18 N HN 0.510 nan 8.380 nan 0.000 0.447 19 E N -0.473 119.793 120.200 0.109 0.000 2.463 19 E HA 0.074 4.423 4.350 -0.001 0.000 0.193 19 E C 0.065 176.626 176.600 -0.065 0.000 1.041 19 E CA -0.244 56.189 56.400 0.056 0.000 0.879 19 E CB 0.073 29.789 29.700 0.026 0.000 0.997 19 E HN 0.175 nan 8.360 nan 0.000 0.478 20 C N 1.527 120.678 119.300 -0.249 0.000 4.497 20 C HA -0.176 4.284 4.460 -0.001 0.000 0.292 20 C C -0.183 174.550 174.990 -0.428 0.000 1.366 20 C CA 0.586 59.128 59.018 -0.793 0.000 1.987 20 C CB -1.998 25.233 27.740 -0.849 0.000 1.241 20 C HN 0.262 nan 8.230 nan 0.000 0.788 21 K N 1.251 121.513 120.400 -0.230 0.000 2.293 21 K HA 0.405 4.724 4.320 -0.001 0.000 0.267 21 K C 0.481 177.013 176.600 -0.113 0.000 1.010 21 K CA -0.187 56.015 56.287 -0.142 0.000 0.875 21 K CB 1.039 33.493 32.500 -0.076 0.000 1.106 21 K HN 0.732 nan 8.250 nan 0.000 0.450 22 Q N 3.341 123.073 119.800 -0.113 0.000 2.479 22 Q HA 0.076 4.415 4.340 -0.001 0.000 0.267 22 Q C -0.516 175.470 176.000 -0.025 0.000 1.071 22 Q CA 0.113 55.886 55.803 -0.049 0.000 0.935 22 Q CB 0.498 29.190 28.738 -0.077 0.000 1.295 22 Q HN 0.448 nan 8.270 nan 0.000 0.476 23 L N 1.079 122.315 121.223 0.021 0.000 2.416 23 L HA 0.339 4.679 4.340 -0.001 0.000 0.263 23 L C 0.678 177.582 176.870 0.058 0.000 1.065 23 L CA -0.867 53.919 54.840 -0.091 0.000 0.798 23 L CB 1.534 43.404 42.059 -0.316 0.000 1.267 23 L HN 0.964 nan 8.230 nan 0.000 0.467 24 S N -1.165 114.513 115.700 -0.037 0.000 2.624 24 S HA 0.038 4.507 4.470 -0.001 0.000 0.263 24 S C 0.803 175.438 174.600 0.059 0.000 1.287 24 S CA -0.264 57.986 58.200 0.082 0.000 0.990 24 S CB 1.179 64.381 63.200 0.003 0.000 0.950 24 S HN 0.746 nan 8.310 nan 0.000 0.561 25 E N 0.550 120.800 120.200 0.083 0.000 2.106 25 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 25 E C 2.071 178.658 176.600 -0.022 0.000 0.984 25 E CA 1.264 57.621 56.400 -0.071 0.000 0.806 25 E CB -0.371 29.325 29.700 -0.008 0.000 0.750 25 E HN 0.753 nan 8.360 nan 0.000 0.458 26 S N 0.161 115.853 115.700 -0.013 0.000 2.359 26 S HA -0.252 4.218 4.470 -0.001 0.000 0.224 26 S C 1.934 176.483 174.600 -0.085 0.000 1.035 26 S CA 1.775 59.959 58.200 -0.027 0.000 1.018 26 S CB -0.217 62.985 63.200 0.002 0.000 0.876 26 S HN 0.379 nan 8.310 nan 0.000 0.448 27 Q N -0.077 119.619 119.800 -0.173 0.000 2.230 27 Q HA 0.054 4.394 4.340 -0.001 0.000 0.202 27 Q C 2.299 178.036 176.000 -0.438 0.000 0.963 27 Q CA 1.195 56.762 55.803 -0.393 0.000 0.866 27 Q CB -0.167 28.064 28.738 -0.845 0.000 0.931 27 Q HN 0.466 nan 8.270 nan 0.000 0.452 28 V N 1.327 121.061 119.914 -0.300 0.000 2.323 28 V HA -0.248 3.872 4.120 -0.001 0.000 0.244 28 V C 2.274 178.178 176.094 -0.317 0.000 1.041 28 V CA 1.690 63.824 62.300 -0.277 0.000 1.025 28 V CB -0.471 31.247 31.823 -0.174 0.000 0.656 28 V HN 0.295 nan 8.190 nan 0.000 0.451 29 K N -0.058 120.143 120.400 -0.332 0.000 2.044 29 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 29 K C 2.409 178.770 176.600 -0.398 0.000 1.049 29 K CA 2.125 57.984 56.287 -0.712 0.000 0.927 29 K CB -0.243 31.826 32.500 -0.717 0.000 0.713 29 K HN 0.426 nan 8.250 nan 0.000 0.443 30 S N 1.325 116.922 115.700 -0.171 0.000 2.344 30 S HA -0.122 4.348 4.470 -0.001 0.000 0.217 30 S C 1.727 176.382 174.600 0.090 0.000 1.033 30 S CA 1.030 59.243 58.200 0.022 0.000 1.017 30 S CB -0.420 62.921 63.200 0.235 0.000 0.941 30 S HN 0.340 nan 8.310 nan 0.000 0.430 31 L N 1.124 122.448 121.223 0.169 0.000 2.103 31 L HA -0.233 4.107 4.340 -0.001 0.000 0.215 31 L C 2.215 179.095 176.870 0.016 0.000 1.080 31 L CA 1.832 56.811 54.840 0.232 0.000 0.764 31 L CB -1.023 41.116 42.059 0.133 0.000 0.890 31 L HN 0.455 nan 8.230 nan 0.000 0.435 32 C N -0.145 119.056 119.300 -0.165 0.000 2.475 32 C HA -0.090 4.370 4.460 -0.001 0.000 0.279 32 C C 2.495 177.373 174.990 -0.186 0.000 1.322 32 C CA 0.445 59.323 59.018 -0.235 0.000 1.734 32 C CB -0.499 27.006 27.740 -0.392 0.000 2.005 32 C HN 0.540 nan 8.230 nan 0.000 0.495 33 E N 0.592 120.683 120.200 -0.182 0.000 2.110 33 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 33 E C 2.142 178.655 176.600 -0.144 0.000 0.988 33 E CA 1.027 57.325 56.400 -0.170 0.000 0.804 33 E CB -0.118 29.490 29.700 -0.154 0.000 0.745 33 E HN 0.579 nan 8.360 nan 0.000 0.458 34 K N 0.527 120.874 120.400 -0.088 0.000 2.137 34 K HA 0.013 4.333 4.320 -0.001 0.000 0.202 34 K C 2.151 178.697 176.600 -0.089 0.000 1.052 34 K CA 0.750 56.979 56.287 -0.097 0.000 0.961 34 K CB 0.010 32.462 32.500 -0.079 0.000 0.741 34 K HN 0.053 nan 8.250 nan 0.000 0.452 35 A N 1.837 124.624 122.820 -0.055 0.000 1.978 35 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 35 A C 1.835 179.353 177.584 -0.109 0.000 1.170 35 A CA 1.631 53.645 52.037 -0.038 0.000 0.636 35 A CB -0.331 18.670 19.000 0.002 0.000 0.810 35 A HN 0.295 nan 8.150 nan 0.000 0.448 36 K N -0.420 119.846 120.400 -0.223 0.000 2.026 36 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 36 K C 1.993 178.370 176.600 -0.371 0.000 1.048 36 K CA 1.507 57.506 56.287 -0.481 0.000 0.929 36 K CB -0.242 31.863 32.500 -0.660 0.000 0.713 36 K HN 0.627 nan 8.250 nan 0.000 0.439 37 E N 0.934 120.991 120.200 -0.239 0.000 2.048 37 E HA -0.240 4.109 4.350 -0.001 0.000 0.202 37 E C 2.119 178.662 176.600 -0.095 0.000 1.021 37 E CA 1.588 57.896 56.400 -0.153 0.000 0.825 37 E CB -0.316 29.308 29.700 -0.127 0.000 0.756 37 E HN 0.270 nan 8.360 nan 0.000 0.454 38 I N 0.993 121.520 120.570 -0.073 0.000 2.151 38 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 38 I C 2.494 178.616 176.117 0.008 0.000 1.080 38 I CA 1.176 62.461 61.300 -0.025 0.000 1.339 38 I CB -0.294 37.701 38.000 -0.009 0.000 1.039 38 I HN 0.127 nan 8.210 nan 0.000 0.409 39 L N 0.001 121.229 121.223 0.009 0.000 2.201 39 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 39 L C 2.559 179.507 176.870 0.129 0.000 1.105 39 L CA 1.128 56.015 54.840 0.079 0.000 0.775 39 L CB -0.773 41.357 42.059 0.118 0.000 0.913 39 L HN 0.317 nan 8.230 nan 0.000 0.440 40 T N -0.637 113.976 114.554 0.098 0.000 2.708 40 T HA -0.185 4.165 4.350 -0.001 0.000 0.266 40 T C 1.833 176.606 174.700 0.122 0.000 1.037 40 T CA 1.092 63.306 62.100 0.191 0.000 1.146 40 T CB -0.116 68.841 68.868 0.148 0.000 0.865 40 T HN 0.289 nan 8.240 nan 0.000 0.435 41 K N 1.221 121.664 120.400 0.071 0.000 2.211 41 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 41 K C 0.961 177.602 176.600 0.068 0.000 1.047 41 K CA 0.827 57.149 56.287 0.058 0.000 0.935 41 K CB -0.075 32.446 32.500 0.035 0.000 0.728 41 K HN 0.591 nan 8.250 nan 0.000 0.452 42 E N 1.081 121.330 120.200 0.082 0.000 2.392 42 E HA 0.053 4.402 4.350 -0.001 0.000 0.256 42 E C 0.041 176.697 176.600 0.094 0.000 1.145 42 E CA -0.197 56.255 56.400 0.087 0.000 0.929 42 E CB 1.088 30.846 29.700 0.097 0.000 0.998 42 E HN 0.090 nan 8.360 nan 0.000 0.442 43 S N 0.691 116.445 115.700 0.090 0.000 2.747 43 S HA 0.183 4.652 4.470 -0.001 0.000 0.300 43 S C 0.646 175.307 174.600 0.102 0.000 1.121 43 S CA -0.791 57.463 58.200 0.091 0.000 0.995 43 S CB 1.017 64.266 63.200 0.081 0.000 1.113 43 S HN 0.389 nan 8.310 nan 0.000 0.547 44 N N -0.029 118.731 118.700 0.100 0.000 2.430 44 N HA 0.014 4.753 4.740 -0.001 0.000 0.186 44 N C -0.181 175.414 175.510 0.142 0.000 1.032 44 N CA 0.680 53.798 53.050 0.113 0.000 0.893 44 N CB -0.352 38.200 38.487 0.108 0.000 0.957 44 N HN 0.434 nan 8.380 nan 0.000 0.442 45 V N 1.049 121.046 119.914 0.137 0.000 2.465 45 V HA 0.139 4.259 4.120 -0.001 0.000 0.263 45 V C -0.276 175.900 176.094 0.136 0.000 0.981 45 V CA -0.852 61.550 62.300 0.170 0.000 0.838 45 V CB 1.169 33.097 31.823 0.175 0.000 1.068 45 V HN -0.045 nan 8.190 nan 0.000 0.458 46 Q N 2.304 122.180 119.800 0.128 0.000 2.311 46 Q HA 0.178 4.517 4.340 -0.001 0.000 0.272 46 Q C -0.038 176.024 176.000 0.104 0.000 1.012 46 Q CA 0.561 56.428 55.803 0.107 0.000 0.891 46 Q CB 0.791 29.592 28.738 0.105 0.000 1.201 46 Q HN 0.682 nan 8.270 nan 0.000 0.391 47 E N 2.208 122.460 120.200 0.086 0.000 2.259 47 E HA 0.391 4.741 4.350 -0.001 0.000 0.281 47 E C -1.455 175.186 176.600 0.069 0.000 1.037 47 E CA -0.208 56.238 56.400 0.076 0.000 0.854 47 E CB 0.779 30.515 29.700 0.060 0.000 1.051 47 E HN 0.410 nan 8.360 nan 0.000 0.409 48 V N 5.767 125.720 119.914 0.066 0.000 2.577 48 V HA 0.424 4.543 4.120 -0.001 0.000 0.303 48 V C -0.263 175.856 176.094 0.041 0.000 1.042 48 V CA -0.884 61.449 62.300 0.054 0.000 0.872 48 V CB 1.772 33.628 31.823 0.056 0.000 0.998 48 V HN 0.610 nan 8.190 nan 0.000 0.423 49 R N 2.695 123.213 120.500 0.030 0.000 2.297 49 R HA 0.487 4.826 4.340 -0.001 0.000 0.308 49 R C 0.184 176.487 176.300 0.005 0.000 1.029 49 R CA -0.454 55.657 56.100 0.019 0.000 0.929 49 R CB 1.150 31.459 30.300 0.015 0.000 1.046 49 R HN 0.937 nan 8.270 nan 0.000 0.461 50 C N 2.294 121.595 119.300 0.001 0.000 2.649 50 C HA 0.448 4.908 4.460 -0.001 0.000 0.377 50 C C -1.554 173.421 174.990 -0.025 0.000 1.321 50 C CA -1.683 57.325 59.018 -0.017 0.000 2.368 50 C CB 0.043 27.776 27.740 -0.013 0.000 2.597 50 C HN 0.616 nan 8.230 nan 0.000 0.678 51 P HA 0.486 nan 4.420 nan 0.000 0.274 51 P C -0.833 176.415 177.300 -0.087 0.000 1.231 51 P CA 0.194 63.254 63.100 -0.066 0.000 0.790 51 P CB 0.989 32.642 31.700 -0.078 0.000 0.951 52 V N -1.328 118.519 119.914 -0.111 0.000 3.108 52 V HA 0.400 4.520 4.120 -0.001 0.000 0.287 52 V C -0.494 175.489 176.094 -0.185 0.000 1.436 52 V CA -0.774 61.438 62.300 -0.146 0.000 1.001 52 V CB 1.540 33.313 31.823 -0.083 0.000 1.141 52 V HN 0.513 nan 8.190 nan 0.000 0.443 53 T N 2.204 116.589 114.554 -0.282 0.000 2.794 53 T HA 0.668 5.017 4.350 -0.001 0.000 0.280 53 T C -0.299 174.291 174.700 -0.183 0.000 0.987 53 T CA -0.478 61.460 62.100 -0.270 0.000 0.993 53 T CB 1.664 70.273 68.868 -0.431 0.000 0.939 53 T HN 0.646 nan 8.240 nan 0.000 0.449 54 V N 3.270 123.097 119.914 -0.145 0.000 2.398 54 V HA 0.426 4.546 4.120 -0.001 0.000 0.286 54 V C 0.025 176.040 176.094 -0.132 0.000 1.026 54 V CA -0.684 61.538 62.300 -0.130 0.000 0.868 54 V CB 0.806 32.575 31.823 -0.091 0.000 0.982 54 V HN 1.080 nan 8.190 nan 0.000 0.443 55 C N 3.363 122.535 119.300 -0.214 0.000 2.667 55 C HA 0.947 5.406 4.460 -0.001 0.000 0.323 55 C C 1.035 175.980 174.990 -0.076 0.000 1.214 55 C CA -0.536 58.379 59.018 -0.173 0.000 1.721 55 C CB 1.280 28.791 27.740 -0.382 0.000 2.275 55 C HN 0.998 nan 8.230 nan 0.000 0.491 56 G N 0.000 108.774 108.800 -0.044 0.000 2.890 56 G HA2 0.510 4.470 3.960 -0.001 0.000 0.189 56 G HA3 0.510 4.470 3.960 -0.001 0.000 0.189 56 G C -1.036 173.778 174.900 -0.143 0.000 1.342 56 G CA -0.311 44.751 45.100 -0.064 0.000 1.026 56 G HN 0.743 nan 8.290 nan 0.000 0.579 57 D N -1.030 119.168 120.400 -0.336 0.000 2.548 57 D HA 0.192 4.832 4.640 -0.001 0.000 0.231 57 D C 0.871 176.843 176.300 -0.547 0.000 1.142 57 D CA 0.209 53.853 54.000 -0.592 0.000 0.866 57 D CB 1.877 42.108 40.800 -0.949 0.000 1.190 57 D HN -0.004 nan 8.370 nan 0.000 0.469 58 V N 1.843 121.491 119.914 -0.443 0.000 3.250 58 V HA -0.048 4.072 4.120 -0.001 0.000 0.240 58 V C 0.066 176.093 176.094 -0.110 0.000 1.275 58 V CA -0.023 62.150 62.300 -0.212 0.000 1.206 58 V CB -0.287 31.495 31.823 -0.068 0.000 0.976 58 V HN 0.717 nan 8.190 nan 0.000 0.467 59 H N 0.818 119.796 119.070 -0.153 0.000 2.496 59 H HA -0.197 4.358 4.556 -0.001 0.000 0.323 59 H C 1.626 176.966 175.328 0.021 0.000 1.054 59 H CA 1.087 57.080 56.048 -0.092 0.000 1.095 59 H CB -1.400 28.345 29.762 -0.028 0.000 1.595 59 H HN 0.737 nan 8.280 nan 0.000 0.388 60 G N 1.240 110.132 108.800 0.154 0.000 2.219 60 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.271 60 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.271 60 G C 0.648 175.752 174.900 0.340 0.000 0.991 60 G CA 0.824 46.065 45.100 0.235 0.000 0.685 60 G HN 0.654 nan 8.290 nan 0.000 0.531 61 Q N -0.468 119.496 119.800 0.273 0.000 3.254 61 Q HA 0.383 4.723 4.340 -0.001 0.000 0.315 61 Q C 1.360 177.521 176.000 0.268 0.000 1.405 61 Q CA -0.566 55.453 55.803 0.359 0.000 0.966 61 Q CB -0.251 28.633 28.738 0.244 0.000 1.706 61 Q HN 0.528 nan 8.270 nan 0.000 0.525 62 F N 1.014 121.036 119.950 0.120 0.000 2.063 62 F HA -0.359 4.168 4.527 -0.001 0.000 0.297 62 F C 1.521 177.182 175.800 -0.233 0.000 1.099 62 F CA 2.232 60.139 58.000 -0.154 0.000 1.220 62 F CB 0.047 38.786 39.000 -0.435 0.000 0.972 62 F HN 0.524 nan 8.300 nan 0.000 0.487 63 H N -0.827 118.347 119.070 0.173 0.000 2.521 63 H HA -0.114 4.442 4.556 -0.001 0.000 0.286 63 H C 1.691 177.029 175.328 0.018 0.000 1.034 63 H CA 1.284 57.374 56.048 0.069 0.000 1.278 63 H CB -0.214 29.646 29.762 0.165 0.000 1.386 63 H HN 0.364 nan 8.280 nan 0.000 0.567 64 D N 0.003 120.482 120.400 0.132 0.000 2.240 64 D HA -0.079 4.561 4.640 -0.001 0.000 0.206 64 D C 2.093 178.373 176.300 -0.033 0.000 0.963 64 D CA 0.230 54.316 54.000 0.143 0.000 0.863 64 D CB -0.018 40.921 40.800 0.232 0.000 0.973 64 D HN 0.242 nan 8.370 nan 0.000 0.501 65 L N 1.008 122.115 121.223 -0.194 0.000 2.046 65 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 65 L C 2.023 178.562 176.870 -0.552 0.000 1.077 65 L CA 1.508 56.096 54.840 -0.421 0.000 0.747 65 L CB -0.453 41.314 42.059 -0.487 0.000 0.896 65 L HN -0.124 nan 8.230 nan 0.000 0.432 66 M N -0.791 118.559 119.600 -0.418 0.000 2.229 66 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 66 M C 2.193 178.410 176.300 -0.138 0.000 1.063 66 M CA 1.406 56.587 55.300 -0.199 0.000 1.114 66 M CB -1.195 31.315 32.600 -0.150 0.000 1.387 66 M HN 0.386 nan 8.290 nan 0.000 0.420 67 E N 0.990 121.095 120.200 -0.159 0.000 2.106 67 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 67 E C 2.021 178.362 176.600 -0.432 0.000 0.984 67 E CA 0.862 57.154 56.400 -0.179 0.000 0.806 67 E CB -0.344 29.319 29.700 -0.062 0.000 0.750 67 E HN 0.490 nan 8.360 nan 0.000 0.458 68 L N -0.588 120.283 121.223 -0.587 0.000 2.046 68 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 68 L C 1.765 178.374 176.870 -0.436 0.000 1.077 68 L CA 1.238 55.630 54.840 -0.747 0.000 0.747 68 L CB -0.229 41.470 42.059 -0.600 0.000 0.896 68 L HN 0.139 nan 8.230 nan 0.000 0.432 69 F N 0.108 119.932 119.950 -0.210 0.000 2.234 69 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 69 F C 2.632 178.381 175.800 -0.084 0.000 1.087 69 F CA 0.930 58.860 58.000 -0.118 0.000 1.340 69 F CB -0.666 38.257 39.000 -0.128 0.000 1.031 69 F HN -0.015 nan 8.300 nan 0.000 0.500 70 R N 0.053 120.573 120.500 0.034 0.000 2.096 70 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 70 R C 2.162 178.444 176.300 -0.029 0.000 1.127 70 R CA 1.430 57.531 56.100 0.001 0.000 0.968 70 R CB -0.461 29.820 30.300 -0.032 0.000 0.861 70 R HN 0.316 nan 8.270 nan 0.000 0.440 71 I N -1.203 119.300 120.570 -0.111 0.000 2.480 71 I HA -0.049 4.120 4.170 -0.001 0.000 0.251 71 I C 1.962 178.062 176.117 -0.028 0.000 1.124 71 I CA 1.069 62.306 61.300 -0.106 0.000 1.444 71 I CB 0.003 37.854 38.000 -0.248 0.000 1.098 71 I HN 0.223 nan 8.210 nan 0.000 0.428 72 G N 0.205 109.030 108.800 0.041 0.000 3.277 72 G HA2 0.477 4.436 3.960 -0.001 0.000 0.243 72 G HA3 0.477 4.436 3.960 -0.001 0.000 0.243 72 G C 0.604 175.585 174.900 0.136 0.000 1.107 72 G CA 0.381 45.539 45.100 0.097 0.000 0.771 72 G HN 0.529 nan 8.290 nan 0.000 0.544 73 G N 0.009 108.909 108.800 0.166 0.000 2.619 73 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.686 73 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.686 73 G C -0.681 174.358 174.900 0.232 0.000 1.256 73 G CA -0.946 44.232 45.100 0.130 0.000 0.826 73 G HN 0.391 nan 8.290 nan 0.000 0.619 74 K N -0.071 120.378 120.400 0.081 0.000 2.123 74 K HA 0.645 4.964 4.320 -0.001 0.000 0.259 74 K C 0.479 177.038 176.600 -0.069 0.000 0.960 74 K CA -0.373 55.887 56.287 -0.044 0.000 0.872 74 K CB 1.866 34.295 32.500 -0.119 0.000 1.079 74 K HN 0.589 nan 8.250 nan 0.000 0.440 75 S N 1.984 117.559 115.700 -0.207 0.000 2.565 75 S HA 0.166 4.636 4.470 -0.001 0.000 0.276 75 S C -1.419 172.978 174.600 -0.337 0.000 1.326 75 S CA -1.317 56.763 58.200 -0.201 0.000 1.045 75 S CB 0.433 63.511 63.200 -0.204 0.000 0.918 75 S HN 0.483 nan 8.310 nan 0.000 0.505 76 P HA 0.153 nan 4.420 nan 0.000 0.255 76 P C 0.176 177.304 177.300 -0.286 0.000 1.248 76 P CA 0.043 62.772 63.100 -0.619 0.000 0.807 76 P CB 0.186 31.107 31.700 -1.298 0.000 1.150 77 D N 0.477 120.764 120.400 -0.188 0.000 2.123 77 D HA -0.056 4.583 4.640 -0.001 0.000 0.196 77 D C 0.490 176.726 176.300 -0.107 0.000 0.992 77 D CA 1.288 55.218 54.000 -0.116 0.000 0.833 77 D CB -0.263 40.488 40.800 -0.082 0.000 0.954 77 D HN 0.175 nan 8.370 nan 0.000 0.455 78 T N 2.012 116.507 114.554 -0.098 0.000 2.794 78 T HA 0.220 4.569 4.350 -0.001 0.000 0.280 78 T C 0.086 174.650 174.700 -0.227 0.000 0.987 78 T CA -0.763 61.226 62.100 -0.186 0.000 0.993 78 T CB 1.290 70.023 68.868 -0.225 0.000 0.939 78 T HN -0.073 nan 8.240 nan 0.000 0.449 79 N N 2.499 121.035 118.700 -0.273 0.000 2.514 79 N HA 0.289 5.029 4.740 -0.001 0.000 0.277 79 N C -1.167 174.143 175.510 -0.334 0.000 1.126 79 N CA 0.063 53.006 53.050 -0.179 0.000 0.978 79 N CB 0.846 39.263 38.487 -0.116 0.000 1.106 79 N HN 0.522 nan 8.380 nan 0.000 0.461 80 Y N 0.470 120.776 120.300 0.009 0.000 2.512 80 Y HA 0.479 5.028 4.550 -0.001 0.000 0.348 80 Y C -0.425 175.454 175.900 -0.036 0.000 0.990 80 Y CA -0.975 57.094 58.100 -0.052 0.000 1.033 80 Y CB 1.875 40.364 38.460 0.049 0.000 1.259 80 Y HN 0.307 nan 8.280 nan 0.000 0.461 81 L N 3.917 125.134 121.223 -0.011 0.000 2.406 81 L HA 0.610 4.950 4.340 -0.001 0.000 0.270 81 L C -2.074 174.736 176.870 -0.101 0.000 0.982 81 L CA -0.408 54.447 54.840 0.025 0.000 0.843 81 L CB 0.272 42.334 42.059 0.005 0.000 1.225 81 L HN 0.399 nan 8.230 nan 0.000 0.412 82 F N 5.026 125.065 119.950 0.148 0.000 2.408 82 F HA 0.431 4.957 4.527 -0.001 0.000 0.344 82 F C 0.973 176.851 175.800 0.130 0.000 1.112 82 F CA -0.476 57.618 58.000 0.157 0.000 1.096 82 F CB 1.708 40.862 39.000 0.258 0.000 1.129 82 F HN 0.392 nan 8.300 nan 0.000 0.486 83 M N 3.470 123.183 119.600 0.187 0.000 2.854 83 M HA 0.296 4.776 4.480 -0.001 0.000 0.251 83 M C 0.741 177.033 176.300 -0.013 0.000 1.301 83 M CA -0.084 55.268 55.300 0.086 0.000 1.059 83 M CB -0.726 31.895 32.600 0.034 0.000 1.419 83 M HN 0.871 nan 8.290 nan 0.000 0.467 84 G N 0.547 109.228 108.800 -0.198 0.000 2.782 84 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.228 84 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.228 84 G C -0.361 173.850 174.900 -1.149 0.000 1.372 84 G CA -0.415 44.140 45.100 -0.908 0.000 0.862 84 G HN 0.578 nan 8.290 nan 0.000 0.547 85 D N -2.303 117.307 120.400 -1.316 0.000 2.800 85 D HA -0.134 4.506 4.640 -0.001 0.000 0.248 85 D C 0.712 176.387 176.300 -1.041 0.000 1.091 85 D CA 1.563 54.916 54.000 -1.077 0.000 0.746 85 D CB -1.346 38.888 40.800 -0.944 0.000 1.062 85 D HN 0.711 nan 8.370 nan 0.000 0.431 86 Y N -1.512 118.496 120.300 -0.486 0.000 2.475 86 Y HA 0.153 4.702 4.550 -0.001 0.000 0.289 86 Y C 1.715 177.445 175.900 -0.283 0.000 1.121 86 Y CA 0.581 58.453 58.100 -0.380 0.000 1.257 86 Y CB -0.005 38.246 38.460 -0.349 0.000 1.026 86 Y HN 0.228 nan 8.280 nan 0.000 0.555 87 V N -3.786 116.015 119.914 -0.188 0.000 3.229 87 V HA 0.636 4.756 4.120 -0.001 0.000 0.310 87 V C -0.593 175.589 176.094 0.147 0.000 1.206 87 V CA -1.392 60.883 62.300 -0.043 0.000 1.051 87 V CB 1.623 33.282 31.823 -0.274 0.000 1.183 87 V HN 0.096 nan 8.190 nan 0.000 0.466 88 D N -0.482 120.067 120.400 0.247 0.000 10.822 88 D HA -0.094 4.545 4.640 -0.001 0.000 0.356 88 D C 0.859 177.204 176.300 0.075 0.000 3.123 88 D CA 0.799 54.934 54.000 0.226 0.000 2.621 88 D CB -0.181 40.727 40.800 0.179 0.000 1.197 88 D HN 0.983 nan 8.370 nan 0.000 0.942 89 R N -1.593 118.934 120.500 0.045 0.000 1.247 89 R HA -0.200 4.140 4.340 -0.001 0.000 0.031 89 R C 1.226 177.520 176.300 -0.010 0.000 0.958 89 R CA 2.362 58.410 56.100 -0.088 0.000 1.979 89 R CB -2.225 27.858 30.300 -0.362 0.000 0.185 89 R HN 0.791 nan 8.270 nan 0.000 0.728 90 G N -0.561 108.273 108.800 0.057 0.000 2.732 90 G HA2 0.096 4.055 3.960 -0.001 0.000 0.244 90 G HA3 0.096 4.055 3.960 -0.001 0.000 0.244 90 G C 0.356 175.475 174.900 0.364 0.000 1.226 90 G CA 0.394 45.612 45.100 0.195 0.000 0.860 90 G HN 0.388 nan 8.290 nan 0.000 0.583 91 Y N -0.585 119.878 120.300 0.272 0.000 2.517 91 Y HA 0.197 4.746 4.550 -0.001 0.000 0.281 91 Y C 0.504 176.178 175.900 -0.378 0.000 1.125 91 Y CA -0.114 57.911 58.100 -0.126 0.000 1.283 91 Y CB 0.173 38.415 38.460 -0.363 0.000 1.042 91 Y HN 0.435 nan 8.280 nan 0.000 0.547 92 Y N -0.907 119.499 120.300 0.177 0.000 2.525 92 Y HA 0.312 4.862 4.550 -0.001 0.000 0.365 92 Y C 1.576 177.542 175.900 0.111 0.000 0.929 92 Y CA -0.424 57.697 58.100 0.034 0.000 1.196 92 Y CB 0.327 38.779 38.460 -0.012 0.000 1.232 92 Y HN -0.186 nan 8.280 nan 0.000 0.613 93 S N -0.314 115.539 115.700 0.254 0.000 2.368 93 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 93 S C 2.119 176.847 174.600 0.212 0.000 1.030 93 S CA 1.463 59.812 58.200 0.249 0.000 0.999 93 S CB -0.125 63.306 63.200 0.385 0.000 0.844 93 S HN 0.458 nan 8.310 nan 0.000 0.459 94 V N 1.714 121.791 119.914 0.272 0.000 2.295 94 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 94 V C 2.362 178.521 176.094 0.110 0.000 1.049 94 V CA 1.838 64.277 62.300 0.231 0.000 1.024 94 V CB -0.774 31.199 31.823 0.249 0.000 0.648 94 V HN 0.358 nan 8.190 nan 0.000 0.447 95 E N 0.233 120.481 120.200 0.079 0.000 2.047 95 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 95 E C 2.302 178.989 176.600 0.145 0.000 0.987 95 E CA 1.809 58.205 56.400 -0.007 0.000 0.799 95 E CB -0.872 28.613 29.700 -0.357 0.000 0.752 95 E HN 0.583 nan 8.360 nan 0.000 0.449 96 T N 0.602 115.300 114.554 0.240 0.000 2.555 96 T HA -0.204 4.146 4.350 -0.001 0.000 0.264 96 T C 1.978 176.677 174.700 -0.002 0.000 1.083 96 T CA 1.589 63.809 62.100 0.199 0.000 1.179 96 T CB -0.753 68.208 68.868 0.155 0.000 0.863 96 T HN 0.048 nan 8.240 nan 0.000 0.412 97 V N 1.209 121.074 119.914 -0.083 0.000 2.287 97 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 97 V C 2.587 178.605 176.094 -0.127 0.000 1.053 97 V CA 2.608 64.783 62.300 -0.207 0.000 1.027 97 V CB -1.057 30.552 31.823 -0.357 0.000 0.646 97 V HN 0.647 nan 8.190 nan 0.000 0.447 98 T N 0.629 115.149 114.554 -0.057 0.000 2.720 98 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 98 T C 1.739 176.520 174.700 0.134 0.000 1.037 98 T CA 1.879 64.084 62.100 0.174 0.000 1.144 98 T CB -0.400 68.606 68.868 0.228 0.000 0.864 98 T HN 0.410 nan 8.240 nan 0.000 0.444 99 L N 1.083 122.364 121.223 0.096 0.000 1.994 99 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 99 L C 2.195 179.081 176.870 0.028 0.000 1.071 99 L CA 1.639 56.541 54.840 0.102 0.000 0.745 99 L CB -0.877 41.276 42.059 0.158 0.000 0.892 99 L HN 0.238 nan 8.230 nan 0.000 0.431 100 L N -1.462 119.701 121.223 -0.101 0.000 1.989 100 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 100 L C 2.477 179.274 176.870 -0.120 0.000 1.071 100 L CA 1.487 56.181 54.840 -0.243 0.000 0.749 100 L CB -0.848 40.838 42.059 -0.621 0.000 0.890 100 L HN 0.144 nan 8.230 nan 0.000 0.431 101 V N 0.150 120.031 119.914 -0.054 0.000 2.392 101 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 101 V C 2.757 178.917 176.094 0.110 0.000 1.059 101 V CA 1.828 64.167 62.300 0.065 0.000 1.051 101 V CB -0.962 30.989 31.823 0.215 0.000 0.658 101 V HN 0.509 nan 8.190 nan 0.000 0.455 102 A N -0.194 122.708 122.820 0.137 0.000 1.877 102 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 102 A C 2.217 179.884 177.584 0.138 0.000 1.186 102 A CA 1.891 54.037 52.037 0.181 0.000 0.620 102 A CB -0.556 18.572 19.000 0.214 0.000 0.822 102 A HN 0.499 nan 8.150 nan 0.000 0.443 103 L N -0.833 120.462 121.223 0.120 0.000 2.042 103 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 103 L C 2.621 179.603 176.870 0.186 0.000 1.076 103 L CA 1.905 56.849 54.840 0.174 0.000 0.749 103 L CB -0.423 41.713 42.059 0.129 0.000 0.893 103 L HN 0.383 nan 8.230 nan 0.000 0.432 104 K N 0.136 120.611 120.400 0.125 0.000 2.147 104 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 104 K C 1.726 178.385 176.600 0.098 0.000 1.049 104 K CA 1.372 57.731 56.287 0.122 0.000 0.936 104 K CB -0.283 32.271 32.500 0.089 0.000 0.722 104 K HN 0.073 nan 8.250 nan 0.000 0.446 105 V N 0.335 120.300 119.914 0.085 0.000 2.719 105 V HA -0.056 4.064 4.120 -0.001 0.000 0.252 105 V C 2.348 178.442 176.094 -0.000 0.000 1.065 105 V CA 1.646 63.982 62.300 0.060 0.000 1.086 105 V CB -0.306 31.583 31.823 0.110 0.000 0.700 105 V HN 0.304 nan 8.190 nan 0.000 0.467 106 R N -0.052 120.415 120.500 -0.055 0.000 2.100 106 R HA -0.020 4.320 4.340 -0.001 0.000 0.220 106 R C 0.234 176.251 176.300 -0.471 0.000 1.091 106 R CA 1.335 57.247 56.100 -0.313 0.000 0.986 106 R CB -0.047 29.988 30.300 -0.441 0.000 0.888 106 R HN 0.492 nan 8.270 nan 0.000 0.444 107 Y N 0.525 120.850 120.300 0.041 0.000 2.562 107 Y HA 0.390 4.940 4.550 -0.001 0.000 0.363 107 Y C 0.531 176.461 175.900 0.050 0.000 0.991 107 Y CA -0.837 57.287 58.100 0.040 0.000 1.121 107 Y CB 0.719 39.204 38.460 0.042 0.000 1.159 107 Y HN -0.084 nan 8.280 nan 0.000 0.651 108 R N 0.083 120.666 120.500 0.138 0.000 2.140 108 R HA -0.194 4.146 4.340 -0.001 0.000 0.250 108 R C 0.856 177.229 176.300 0.121 0.000 1.150 108 R CA 1.847 58.013 56.100 0.110 0.000 0.966 108 R CB 0.056 30.395 30.300 0.065 0.000 0.869 108 R HN 0.440 nan 8.270 nan 0.000 0.445 109 E N 0.044 120.319 120.200 0.124 0.000 2.489 109 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 109 E C 1.552 178.211 176.600 0.098 0.000 1.057 109 E CA 0.293 56.753 56.400 0.099 0.000 0.866 109 E CB 0.237 29.984 29.700 0.078 0.000 0.916 109 E HN 0.245 nan 8.360 nan 0.000 0.500 110 R N 0.662 121.241 120.500 0.133 0.000 2.237 110 R HA 0.211 4.550 4.340 -0.001 0.000 0.195 110 R C 1.173 177.557 176.300 0.140 0.000 0.956 110 R CA 0.291 56.443 56.100 0.087 0.000 1.029 110 R CB 0.564 30.866 30.300 0.002 0.000 0.972 110 R HN 0.160 nan 8.270 nan 0.000 0.493 111 I N -1.815 118.867 120.570 0.188 0.000 2.769 111 I HA 0.493 4.662 4.170 -0.001 0.000 0.298 111 I C -1.108 175.132 176.117 0.206 0.000 1.128 111 I CA -0.541 60.904 61.300 0.243 0.000 1.031 111 I CB 2.181 40.364 38.000 0.304 0.000 1.235 111 I HN -0.285 nan 8.210 nan 0.000 0.423 112 T N 6.463 121.155 114.554 0.229 0.000 2.841 112 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 112 T C -0.164 174.689 174.700 0.254 0.000 0.991 112 T CA -0.391 61.825 62.100 0.194 0.000 0.966 112 T CB 1.724 70.680 68.868 0.147 0.000 0.962 112 T HN 0.610 nan 8.240 nan 0.000 0.438 113 I N 1.860 122.561 120.570 0.220 0.000 2.389 113 I HA 0.625 4.794 4.170 -0.001 0.000 0.288 113 I C -0.509 175.758 176.117 0.252 0.000 0.999 113 I CA -1.060 60.402 61.300 0.270 0.000 1.129 113 I CB 1.006 39.080 38.000 0.123 0.000 1.288 113 I HN 0.344 nan 8.210 nan 0.000 0.444 114 L N 4.644 126.024 121.223 0.262 0.000 2.440 114 L HA 0.589 4.929 4.340 -0.001 0.000 0.262 114 L C 0.316 177.237 176.870 0.085 0.000 1.072 114 L CA -0.918 54.010 54.840 0.145 0.000 0.798 114 L CB 1.162 43.271 42.059 0.083 0.000 1.307 114 L HN 0.679 nan 8.230 nan 0.000 0.475 115 R N -0.529 119.968 120.500 -0.006 0.000 2.474 115 R HA 0.592 4.931 4.340 -0.001 0.000 0.295 115 R C -0.450 175.689 176.300 -0.267 0.000 0.980 115 R CA -0.283 55.742 56.100 -0.125 0.000 0.934 115 R CB 1.595 31.870 30.300 -0.041 0.000 1.101 115 R HN 0.754 nan 8.270 nan 0.000 0.469 116 G N 1.159 109.641 108.800 -0.530 0.000 2.644 116 G HA2 0.084 4.043 3.960 -0.001 0.000 0.307 116 G HA3 0.084 4.043 3.960 -0.001 0.000 0.307 116 G C 0.242 174.774 174.900 -0.613 0.000 1.250 116 G CA -0.759 43.797 45.100 -0.907 0.000 0.996 116 G HN 0.806 nan 8.290 nan 0.000 0.489 117 N N -0.827 117.483 118.700 -0.651 0.000 2.443 117 N HA -0.149 4.591 4.740 -0.001 0.000 0.184 117 N C 0.979 176.244 175.510 -0.409 0.000 1.037 117 N CA 1.138 53.838 53.050 -0.584 0.000 0.896 117 N CB -0.255 37.463 38.487 -1.282 0.000 0.959 117 N HN 0.599 nan 8.380 nan 0.000 0.442 118 H N -0.108 118.739 119.070 -0.372 0.000 2.548 118 H HA 0.162 4.718 4.556 -0.001 0.000 0.265 118 H C 0.092 175.278 175.328 -0.236 0.000 0.969 118 H CA 0.203 56.136 56.048 -0.191 0.000 1.155 118 H CB 0.509 30.189 29.762 -0.136 0.000 1.394 118 H HN 0.249 nan 8.280 nan 0.000 0.570 119 E N 1.062 121.047 120.200 -0.358 0.000 2.392 119 E HA 0.090 4.439 4.350 -0.001 0.000 0.307 119 E C -0.462 176.112 176.600 -0.042 0.000 1.505 119 E CA -0.201 55.786 56.400 -0.687 0.000 1.716 119 E CB 0.176 29.308 29.700 -0.947 0.000 1.450 119 E HN 0.045 nan 8.360 nan 0.000 0.484 120 S N -0.587 115.222 115.700 0.182 0.000 2.549 120 S HA 0.358 4.828 4.470 -0.001 0.000 0.280 120 S C 0.779 175.596 174.600 0.362 0.000 1.109 120 S CA -0.789 57.570 58.200 0.265 0.000 0.905 120 S CB 0.919 64.248 63.200 0.214 0.000 1.081 120 S HN 0.274 nan 8.310 nan 0.000 0.477 121 R N 1.769 122.448 120.500 0.299 0.000 2.081 121 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 121 R C 1.994 178.608 176.300 0.524 0.000 1.131 121 R CA 1.806 58.158 56.100 0.420 0.000 0.960 121 R CB -0.245 30.224 30.300 0.282 0.000 0.856 121 R HN 0.701 nan 8.270 nan 0.000 0.436 122 Q N 0.595 120.610 119.800 0.358 0.000 2.046 122 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 122 Q C 2.343 178.540 176.000 0.328 0.000 0.975 122 Q CA 1.433 57.418 55.803 0.303 0.000 0.836 122 Q CB -0.229 28.669 28.738 0.267 0.000 0.896 122 Q HN 0.457 nan 8.270 nan 0.000 0.428 123 I N 0.609 121.402 120.570 0.372 0.000 2.676 123 I HA -0.137 4.033 4.170 -0.001 0.000 0.259 123 I C 1.879 178.319 176.117 0.539 0.000 1.194 123 I CA 1.474 63.035 61.300 0.436 0.000 1.473 123 I CB -0.182 38.006 38.000 0.315 0.000 1.096 123 I HN 0.157 nan 8.210 nan 0.000 0.443 124 T N -1.814 113.085 114.554 0.575 0.000 3.035 124 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 124 T C 1.641 176.690 174.700 0.581 0.000 1.109 124 T CA 0.832 63.364 62.100 0.721 0.000 1.119 124 T CB -0.323 69.181 68.868 1.060 0.000 0.900 124 T HN 0.546 nan 8.240 nan 0.000 0.503 125 Q N 0.053 120.075 119.800 0.370 0.000 2.403 125 Q HA 0.239 4.578 4.340 -0.001 0.000 0.203 125 Q C 1.413 177.433 176.000 0.033 0.000 0.932 125 Q CA 0.125 55.956 55.803 0.046 0.000 0.945 125 Q CB 0.413 29.010 28.738 -0.235 0.000 1.045 125 Q HN 0.435 nan 8.270 nan 0.000 0.511 126 V N -1.420 118.560 119.914 0.110 0.000 3.539 126 V HA 0.025 4.145 4.120 -0.001 0.000 0.262 126 V C 0.102 176.052 176.094 -0.240 0.000 1.381 126 V CA 0.485 62.721 62.300 -0.106 0.000 1.060 126 V CB 0.401 32.112 31.823 -0.186 0.000 0.842 126 V HN 0.247 nan 8.190 nan 0.000 0.445 127 Y N 0.387 120.820 120.300 0.222 0.000 2.696 127 Y HA 0.633 5.183 4.550 -0.001 0.000 0.260 127 Y C 1.340 177.374 175.900 0.224 0.000 1.165 127 Y CA 0.421 58.654 58.100 0.222 0.000 1.189 127 Y CB 1.199 39.847 38.460 0.314 0.000 1.180 127 Y HN 0.199 nan 8.280 nan 0.000 0.538 128 G N 0.040 109.037 108.800 0.328 0.000 2.698 128 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.200 128 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.200 128 G C 0.978 176.085 174.900 0.345 0.000 2.083 128 G CA 0.010 45.290 45.100 0.301 0.000 1.629 128 G HN 0.122 nan 8.290 nan 0.000 0.565 129 F N 1.403 121.531 119.950 0.297 0.000 2.127 129 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 129 F C 2.086 178.096 175.800 0.350 0.000 1.068 129 F CA 2.788 60.982 58.000 0.324 0.000 1.263 129 F CB -0.516 38.728 39.000 0.406 0.000 1.016 129 F HN 0.440 nan 8.300 nan 0.000 0.491 130 Y N 1.086 121.423 120.300 0.061 0.000 2.109 130 Y HA -0.192 4.357 4.550 -0.001 0.000 0.285 130 Y C 2.444 178.194 175.900 -0.251 0.000 1.131 130 Y CA 2.175 60.105 58.100 -0.283 0.000 1.121 130 Y CB -0.777 37.465 38.460 -0.364 0.000 0.987 130 Y HN 0.021 nan 8.280 nan 0.000 0.495 131 D N 0.132 120.516 120.400 -0.027 0.000 2.117 131 D HA -0.215 4.424 4.640 -0.001 0.000 0.197 131 D C 2.033 178.259 176.300 -0.123 0.000 0.987 131 D CA 1.617 55.569 54.000 -0.081 0.000 0.829 131 D CB -0.461 40.363 40.800 0.041 0.000 0.961 131 D HN 0.601 nan 8.370 nan 0.000 0.460 132 E N 0.111 120.274 120.200 -0.061 0.000 2.118 132 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 132 E C 1.896 178.426 176.600 -0.115 0.000 0.992 132 E CA 1.127 57.494 56.400 -0.055 0.000 0.804 132 E CB -0.002 29.717 29.700 0.031 0.000 0.741 132 E HN 0.197 nan 8.360 nan 0.000 0.458 133 C N 0.267 119.441 119.300 -0.210 0.000 2.425 133 C HA -0.098 4.361 4.460 -0.001 0.000 0.277 133 C C 2.491 177.413 174.990 -0.112 0.000 1.280 133 C CA 0.116 59.055 59.018 -0.131 0.000 1.744 133 C CB -0.876 26.674 27.740 -0.316 0.000 1.989 133 C HN 0.469 nan 8.230 nan 0.000 0.491 134 L N 0.765 121.827 121.223 -0.269 0.000 2.046 134 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 134 L C 2.640 179.436 176.870 -0.125 0.000 1.077 134 L CA 1.702 56.412 54.840 -0.217 0.000 0.747 134 L CB -0.889 41.011 42.059 -0.265 0.000 0.896 134 L HN 0.301 nan 8.230 nan 0.000 0.432 135 R N -0.725 119.702 120.500 -0.121 0.000 2.075 135 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 135 R C 2.110 178.323 176.300 -0.145 0.000 1.126 135 R CA 1.167 57.204 56.100 -0.105 0.000 0.963 135 R CB -0.122 30.126 30.300 -0.086 0.000 0.858 135 R HN 0.363 nan 8.270 nan 0.000 0.435 136 K N -1.042 119.240 120.400 -0.196 0.000 2.186 136 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 136 K C 0.350 176.592 176.600 -0.596 0.000 1.052 136 K CA 0.885 56.944 56.287 -0.380 0.000 0.965 136 K CB 0.231 32.469 32.500 -0.436 0.000 0.746 136 K HN 0.069 nan 8.250 nan 0.000 0.457 137 Y N -0.921 119.327 120.300 -0.086 0.000 2.914 137 Y HA 0.423 4.972 4.550 -0.001 0.000 0.324 137 Y C 1.524 177.372 175.900 -0.086 0.000 1.280 137 Y CA -0.870 57.186 58.100 -0.073 0.000 1.133 137 Y CB 0.754 39.171 38.460 -0.072 0.000 1.395 137 Y HN -0.126 nan 8.280 nan 0.000 0.645 138 G N -0.617 108.235 108.800 0.087 0.000 3.695 138 G HA2 0.285 4.245 3.960 -0.001 0.000 0.277 138 G HA3 0.285 4.245 3.960 -0.001 0.000 0.277 138 G C -0.936 173.950 174.900 -0.024 0.000 1.001 138 G CA -0.097 45.004 45.100 0.002 0.000 0.837 138 G HN 0.652 nan 8.290 nan 0.000 0.492 139 N N -2.272 116.408 118.700 -0.034 0.000 3.039 139 N HA 0.510 5.250 4.740 -0.001 0.000 0.257 139 N C 0.443 175.869 175.510 -0.140 0.000 1.497 139 N CA -0.198 52.806 53.050 -0.076 0.000 0.861 139 N CB 0.896 39.355 38.487 -0.046 0.000 1.479 139 N HN -0.068 nan 8.380 nan 0.000 0.547 140 A N -0.562 122.167 122.820 -0.151 0.000 2.276 140 A HA 0.102 4.422 4.320 -0.001 0.000 0.212 140 A C 0.944 178.460 177.584 -0.113 0.000 1.230 140 A CA -0.008 51.922 52.037 -0.179 0.000 0.844 140 A CB -1.029 17.918 19.000 -0.090 0.000 0.860 140 A HN 0.587 nan 8.150 nan 0.000 0.486 141 N N 0.471 119.035 118.700 -0.227 0.000 2.025 141 N HA -0.151 4.589 4.740 -0.001 0.000 0.194 141 N C 1.665 176.661 175.510 -0.855 0.000 1.044 141 N CA 1.715 54.448 53.050 -0.527 0.000 0.851 141 N CB -0.541 37.667 38.487 -0.466 0.000 1.036 141 N HN 0.235 nan 8.380 nan 0.000 0.422 142 V N 0.093 119.661 119.914 -0.577 0.000 2.568 142 V HA -0.212 3.908 4.120 -0.001 0.000 0.253 142 V C 1.946 178.025 176.094 -0.026 0.000 1.072 142 V CA 1.313 63.377 62.300 -0.394 0.000 1.084 142 V CB -0.544 30.948 31.823 -0.552 0.000 0.676 142 V HN 0.450 nan 8.190 nan 0.000 0.469 143 W N 1.521 122.665 121.300 -0.259 0.000 2.409 143 W HA -0.194 4.466 4.660 -0.001 0.000 0.299 143 W C 2.549 179.068 176.519 0.000 0.000 1.203 143 W CA 1.924 59.202 57.345 -0.111 0.000 1.298 143 W CB -0.092 29.248 29.460 -0.200 0.000 1.127 143 W HN 0.181 nan 8.180 nan 0.000 0.528 144 K N -0.462 119.990 120.400 0.087 0.000 2.057 144 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 144 K C 1.939 178.466 176.600 -0.121 0.000 1.049 144 K CA 2.266 58.510 56.287 -0.072 0.000 0.931 144 K CB -1.231 31.261 32.500 -0.015 0.000 0.714 144 K HN 0.417 nan 8.250 nan 0.000 0.440 145 Y N -0.896 119.323 120.300 -0.135 0.000 2.145 145 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 145 Y C 2.036 177.714 175.900 -0.371 0.000 1.145 145 Y CA 0.674 58.617 58.100 -0.262 0.000 1.148 145 Y CB -0.262 37.980 38.460 -0.363 0.000 0.981 145 Y HN -0.010 nan 8.280 nan 0.000 0.507 146 F N 0.278 120.128 119.950 -0.166 0.000 2.186 146 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 146 F C 2.705 177.811 175.800 -1.158 0.000 1.090 146 F CA 1.693 59.383 58.000 -0.517 0.000 1.307 146 F CB -1.019 37.801 39.000 -0.300 0.000 1.019 146 F HN 0.053 nan 8.300 nan 0.000 0.489 147 T N -3.176 110.944 114.554 -0.724 0.000 2.951 147 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 147 T C 1.455 175.960 174.700 -0.326 0.000 1.073 147 T CA 1.368 63.046 62.100 -0.704 0.000 1.134 147 T CB -0.364 67.968 68.868 -0.894 0.000 0.884 147 T HN 0.059 nan 8.240 nan 0.000 0.479 148 D N 1.181 121.446 120.400 -0.225 0.000 2.103 148 D HA 0.042 4.681 4.640 -0.001 0.000 0.199 148 D C 1.975 178.332 176.300 0.095 0.000 0.978 148 D CA 0.483 54.468 54.000 -0.024 0.000 0.829 148 D CB -0.558 40.261 40.800 0.031 0.000 0.981 148 D HN 0.253 nan 8.370 nan 0.000 0.464 149 L N 0.317 121.542 121.223 0.004 0.000 2.043 149 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 149 L C 1.890 178.949 176.870 0.315 0.000 1.075 149 L CA 1.534 56.449 54.840 0.124 0.000 0.752 149 L CB -0.682 41.369 42.059 -0.013 0.000 0.891 149 L HN -0.090 nan 8.230 nan 0.000 0.432 150 F N 0.181 120.235 119.950 0.174 0.000 2.236 150 F HA -0.224 4.303 4.527 -0.001 0.000 0.302 150 F C 2.256 178.120 175.800 0.106 0.000 1.073 150 F CA 1.153 59.233 58.000 0.134 0.000 1.336 150 F CB -1.405 37.641 39.000 0.078 0.000 1.040 150 F HN 0.251 nan 8.300 nan 0.000 0.507 151 D N -1.585 118.968 120.400 0.255 0.000 2.264 151 D HA -0.162 4.477 4.640 -0.001 0.000 0.208 151 D C 1.785 178.053 176.300 -0.053 0.000 0.966 151 D CA 1.048 55.077 54.000 0.048 0.000 0.864 151 D CB -0.376 40.372 40.800 -0.086 0.000 0.933 151 D HN 0.321 nan 8.370 nan 0.000 0.499 152 Y N 0.077 120.445 120.300 0.112 0.000 2.482 152 Y HA 0.212 4.761 4.550 -0.001 0.000 0.270 152 Y C 0.844 176.810 175.900 0.109 0.000 1.152 152 Y CA -0.230 57.926 58.100 0.093 0.000 1.292 152 Y CB 0.066 38.571 38.460 0.074 0.000 1.070 152 Y HN -0.166 nan 8.280 nan 0.000 0.528 153 L N 3.178 124.559 121.223 0.263 0.000 2.462 153 L HA 0.095 4.435 4.340 -0.001 0.000 0.272 153 L C -2.134 174.823 176.870 0.145 0.000 1.166 153 L CA -1.780 53.184 54.840 0.208 0.000 0.880 153 L CB 0.173 42.353 42.059 0.201 0.000 1.142 153 L HN -0.166 nan 8.230 nan 0.000 0.473 154 P HA -0.077 nan 4.420 nan 0.000 0.263 154 P C 0.618 177.974 177.300 0.094 0.000 1.175 154 P CA 0.393 63.563 63.100 0.117 0.000 0.761 154 P CB 0.526 32.299 31.700 0.121 0.000 0.794 155 L N 0.779 122.055 121.223 0.090 0.000 2.446 155 L HA 0.096 4.435 4.340 -0.001 0.000 0.219 155 L C 0.999 177.906 176.870 0.061 0.000 1.116 155 L CA 1.081 55.965 54.840 0.073 0.000 0.844 155 L CB -0.082 42.030 42.059 0.088 0.000 0.970 155 L HN 0.420 nan 8.230 nan 0.000 0.457 156 T N -0.868 113.737 114.554 0.087 0.000 2.840 156 T HA 0.695 5.044 4.350 -0.001 0.000 0.317 156 T C -1.726 173.036 174.700 0.103 0.000 1.401 156 T CA -0.424 61.715 62.100 0.065 0.000 1.028 156 T CB 2.250 71.258 68.868 0.234 0.000 1.317 156 T HN 0.055 nan 8.240 nan 0.000 0.495 157 A N 1.883 124.740 122.820 0.062 0.000 2.435 157 A HA 0.876 5.196 4.320 -0.001 0.000 0.304 157 A C -1.825 175.861 177.584 0.171 0.000 1.064 157 A CA -0.586 51.516 52.037 0.108 0.000 0.727 157 A CB 1.551 20.591 19.000 0.067 0.000 1.284 157 A HN 0.672 nan 8.150 nan 0.000 0.415 158 L N 2.776 124.109 121.223 0.183 0.000 2.342 158 L HA 0.600 4.940 4.340 -0.001 0.000 0.276 158 L C -1.109 175.839 176.870 0.130 0.000 0.997 158 L CA -0.307 54.657 54.840 0.206 0.000 0.838 158 L CB 1.619 43.798 42.059 0.201 0.000 1.224 158 L HN 0.399 nan 8.230 nan 0.000 0.416 159 V N 5.087 125.071 119.914 0.117 0.000 2.368 159 V HA 0.289 4.409 4.120 -0.001 0.000 0.266 159 V C 0.233 176.372 176.094 0.075 0.000 1.045 159 V CA -0.302 62.046 62.300 0.080 0.000 0.899 159 V CB 0.561 32.421 31.823 0.062 0.000 1.006 159 V HN 0.889 nan 8.190 nan 0.000 0.470 160 D N 4.439 124.874 120.400 0.058 0.000 2.800 160 D HA -0.174 4.465 4.640 -0.001 0.000 0.232 160 D C 1.419 177.748 176.300 0.049 0.000 1.137 160 D CA 1.618 55.645 54.000 0.046 0.000 0.718 160 D CB -1.046 39.778 40.800 0.041 0.000 1.084 160 D HN 1.261 nan 8.370 nan 0.000 0.432 161 G N -0.765 108.070 108.800 0.058 0.000 2.225 161 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.272 161 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.272 161 G C 0.866 175.799 174.900 0.054 0.000 0.996 161 G CA 1.301 46.430 45.100 0.049 0.000 0.710 161 G HN 0.562 nan 8.290 nan 0.000 0.522 162 Q N -1.436 118.412 119.800 0.082 0.000 2.384 162 Q HA 0.381 4.720 4.340 -0.001 0.000 0.264 162 Q C 0.905 176.992 176.000 0.145 0.000 0.825 162 Q CA 0.058 55.917 55.803 0.093 0.000 0.984 162 Q CB 1.014 29.800 28.738 0.081 0.000 1.183 162 Q HN 0.560 nan 8.270 nan 0.000 0.537 163 I N 1.851 122.516 120.570 0.157 0.000 2.328 163 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 163 I C -1.049 175.215 176.117 0.245 0.000 1.012 163 I CA -0.793 60.620 61.300 0.187 0.000 1.195 163 I CB 0.816 38.898 38.000 0.137 0.000 1.350 163 I HN 0.016 nan 8.210 nan 0.000 0.464 164 F N 7.676 127.692 119.950 0.110 0.000 2.405 164 F HA 0.465 4.992 4.527 -0.001 0.000 0.355 164 F C -0.266 175.585 175.800 0.086 0.000 1.121 164 F CA -0.937 57.133 58.000 0.117 0.000 1.112 164 F CB 0.542 39.654 39.000 0.186 0.000 1.126 164 F HN 0.366 nan 8.300 nan 0.000 0.481 165 C N 7.801 126.895 119.300 -0.343 0.000 2.417 165 C HA 0.865 5.324 4.460 -0.001 0.000 0.324 165 C C -0.332 174.343 174.990 -0.525 0.000 1.240 165 C CA -1.092 57.706 59.018 -0.366 0.000 1.632 165 C CB 0.342 28.004 27.740 -0.130 0.000 2.241 165 C HN 0.939 nan 8.230 nan 0.000 0.499 166 L N 0.153 121.112 121.223 -0.441 0.000 2.710 166 L HA 0.517 4.857 4.340 -0.001 0.000 0.260 166 L C 0.647 177.408 176.870 -0.181 0.000 0.993 166 L CA -0.667 53.987 54.840 -0.311 0.000 0.877 166 L CB 0.976 42.779 42.059 -0.427 0.000 1.461 166 L HN 0.649 nan 8.230 nan 0.000 0.413 167 H N 1.450 120.408 119.070 -0.186 0.000 2.267 167 H HA 0.036 4.591 4.556 -0.001 0.000 0.297 167 H C 1.419 176.630 175.328 -0.195 0.000 1.080 167 H CA 2.936 58.871 56.048 -0.187 0.000 1.278 167 H CB 0.121 29.743 29.762 -0.233 0.000 1.365 167 H HN 0.858 nan 8.280 nan 0.000 0.489 168 G N -1.901 106.658 108.800 -0.401 0.000 2.724 168 G HA2 0.449 4.408 3.960 -0.001 0.000 0.217 168 G HA3 0.449 4.408 3.960 -0.001 0.000 0.217 168 G C 0.446 175.280 174.900 -0.110 0.000 1.251 168 G CA 0.451 45.272 45.100 -0.465 0.000 0.867 168 G HN 0.841 nan 8.290 nan 0.000 0.590 169 G N -1.352 107.444 108.800 -0.007 0.000 2.335 169 G HA2 0.387 4.347 3.960 -0.001 0.000 0.291 169 G HA3 0.387 4.347 3.960 -0.001 0.000 0.291 169 G C -1.368 173.497 174.900 -0.059 0.000 1.261 169 G CA -0.914 44.248 45.100 0.103 0.000 0.871 169 G HN 0.350 nan 8.290 nan 0.000 0.491 170 L N 0.848 121.813 121.223 -0.430 0.000 2.439 170 L HA 0.561 4.900 4.340 -0.001 0.000 0.269 170 L C 0.687 177.559 176.870 0.004 0.000 1.179 170 L CA -0.291 54.253 54.840 -0.494 0.000 0.828 170 L CB 1.458 42.846 42.059 -1.118 0.000 1.106 170 L HN 0.476 nan 8.230 nan 0.000 0.467 171 S N 2.434 118.164 115.700 0.050 0.000 2.473 171 S HA 0.458 4.928 4.470 -0.001 0.000 0.307 171 S C -1.695 172.738 174.600 -0.279 0.000 1.094 171 S CA -1.535 56.649 58.200 -0.026 0.000 1.070 171 S CB 1.652 64.851 63.200 -0.001 0.000 1.019 171 S HN 0.430 nan 8.310 nan 0.000 0.480 172 P HA 0.012 nan 4.420 nan 0.000 0.234 172 P C 0.390 177.377 177.300 -0.523 0.000 1.167 172 P CA 0.433 62.731 63.100 -1.336 0.000 0.763 172 P CB -0.144 30.171 31.700 -2.307 0.000 0.835 173 S N -1.076 114.426 115.700 -0.329 0.000 2.588 173 S HA 0.420 4.890 4.470 -0.001 0.000 0.245 173 S C 0.308 174.840 174.600 -0.113 0.000 1.021 173 S CA -0.555 57.531 58.200 -0.191 0.000 1.006 173 S CB -0.456 62.651 63.200 -0.155 0.000 0.830 173 S HN 0.038 nan 8.310 nan 0.000 0.468 174 I N 1.566 122.134 120.570 -0.003 0.000 2.667 174 I HA 0.253 4.423 4.170 -0.001 0.000 0.288 174 I C -1.125 175.221 176.117 0.382 0.000 1.267 174 I CA -0.302 61.104 61.300 0.178 0.000 1.055 174 I CB 2.278 40.382 38.000 0.173 0.000 1.294 174 I HN 0.134 nan 8.210 nan 0.000 0.429 175 D N 2.933 123.674 120.400 0.568 0.000 2.500 175 D HA 0.136 4.776 4.640 -0.001 0.000 0.218 175 D C 0.265 176.609 176.300 0.073 0.000 1.140 175 D CA 0.281 54.518 54.000 0.395 0.000 0.830 175 D CB 1.790 42.734 40.800 0.240 0.000 1.055 175 D HN 0.303 nan 8.370 nan 0.000 0.512 176 T N 0.833 115.392 114.554 0.009 0.000 2.876 176 T HA 0.338 4.687 4.350 -0.001 0.000 0.289 176 T C 1.444 176.063 174.700 -0.134 0.000 1.014 176 T CA -0.576 61.323 62.100 -0.335 0.000 0.986 176 T CB 2.371 70.748 68.868 -0.819 0.000 1.021 176 T HN -0.156 nan 8.240 nan 0.000 0.458 177 L N 1.318 122.432 121.223 -0.181 0.000 2.191 177 L HA -0.074 4.266 4.340 -0.001 0.000 0.212 177 L C 1.935 178.795 176.870 -0.017 0.000 1.103 177 L CA 1.210 56.003 54.840 -0.078 0.000 0.769 177 L CB -0.227 41.761 42.059 -0.118 0.000 0.908 177 L HN 0.706 nan 8.230 nan 0.000 0.438 178 D N -1.046 119.306 120.400 -0.080 0.000 2.149 178 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 178 D C 1.992 178.341 176.300 0.081 0.000 0.972 178 D CA 0.927 54.913 54.000 -0.023 0.000 0.835 178 D CB -0.045 40.713 40.800 -0.071 0.000 0.966 178 D HN 0.383 nan 8.370 nan 0.000 0.476 179 H N 1.164 120.251 119.070 0.029 0.000 2.319 179 H HA -0.075 4.481 4.556 -0.001 0.000 0.297 179 H C 2.422 177.784 175.328 0.057 0.000 1.097 179 H CA 0.678 56.751 56.048 0.042 0.000 1.285 179 H CB -0.459 29.337 29.762 0.055 0.000 1.368 179 H HN 0.241 nan 8.280 nan 0.000 0.495 180 I N 0.399 121.098 120.570 0.216 0.000 2.315 180 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 180 I C 2.396 178.592 176.117 0.133 0.000 1.117 180 I CA 1.013 62.415 61.300 0.171 0.000 1.404 180 I CB -0.200 37.920 38.000 0.201 0.000 1.071 180 I HN 0.146 nan 8.210 nan 0.000 0.419 181 R N 0.947 121.516 120.500 0.114 0.000 2.189 181 R HA -0.004 4.336 4.340 -0.001 0.000 0.218 181 R C 2.191 178.539 176.300 0.079 0.000 1.074 181 R CA 1.113 57.267 56.100 0.090 0.000 0.991 181 R CB -0.287 30.055 30.300 0.070 0.000 0.883 181 R HN 0.325 nan 8.270 nan 0.000 0.457 182 A N 1.153 124.026 122.820 0.089 0.000 2.167 182 A HA 0.098 4.418 4.320 -0.001 0.000 0.214 182 A C 1.070 178.689 177.584 0.059 0.000 1.151 182 A CA 0.240 52.322 52.037 0.075 0.000 0.735 182 A CB -0.070 18.987 19.000 0.095 0.000 0.802 182 A HN 0.068 nan 8.150 nan 0.000 0.467 183 L N -0.079 121.183 121.223 0.065 0.000 2.466 183 L HA 0.232 4.571 4.340 -0.001 0.000 0.257 183 L C -0.001 176.893 176.870 0.039 0.000 1.189 183 L CA -0.611 54.259 54.840 0.049 0.000 0.813 183 L CB 0.406 42.501 42.059 0.059 0.000 1.118 183 L HN 0.155 nan 8.230 nan 0.000 0.471 184 D N 0.666 121.081 120.400 0.025 0.000 2.373 184 D HA 0.130 4.769 4.640 -0.001 0.000 0.227 184 D C 0.743 177.046 176.300 0.006 0.000 1.091 184 D CA -0.533 53.474 54.000 0.012 0.000 0.840 184 D CB 1.144 41.944 40.800 0.000 0.000 1.060 184 D HN 0.537 nan 8.370 nan 0.000 0.502 185 R N 3.429 123.932 120.500 0.006 0.000 2.246 185 R HA 0.136 4.476 4.340 -0.001 0.000 0.199 185 R C 0.622 176.895 176.300 -0.045 0.000 0.984 185 R CA -0.003 56.099 56.100 0.004 0.000 1.015 185 R CB -0.147 30.172 30.300 0.031 0.000 0.930 185 R HN 0.319 nan 8.270 nan 0.000 0.475 186 L N 3.903 125.068 121.223 -0.097 0.000 2.449 186 L HA 0.066 4.405 4.340 -0.001 0.000 0.266 186 L C -0.274 176.511 176.870 -0.142 0.000 1.321 186 L CA 0.345 55.059 54.840 -0.210 0.000 1.194 186 L CB -0.886 41.008 42.059 -0.275 0.000 1.384 186 L HN 0.474 nan 8.230 nan 0.000 0.438 187 Q N 0.039 119.783 119.800 -0.093 0.000 2.848 187 Q HA 0.239 4.579 4.340 -0.001 0.000 0.288 187 Q C -1.097 174.896 176.000 -0.012 0.000 0.907 187 Q CA -1.029 54.745 55.803 -0.049 0.000 0.792 187 Q CB 1.102 29.819 28.738 -0.035 0.000 1.534 187 Q HN 0.187 nan 8.270 nan 0.000 0.419 188 E N 0.447 120.649 120.200 0.004 0.000 2.418 188 E HA 0.230 4.580 4.350 -0.001 0.000 0.261 188 E C -0.777 175.841 176.600 0.029 0.000 1.070 188 E CA -0.224 56.197 56.400 0.034 0.000 0.931 188 E CB 0.964 30.684 29.700 0.035 0.000 0.954 188 E HN 0.414 nan 8.360 nan 0.000 0.439 189 V N 6.103 126.059 119.914 0.069 0.000 2.529 189 V HA 0.147 4.267 4.120 -0.001 0.000 0.292 189 V C -1.855 174.255 176.094 0.027 0.000 1.028 189 V CA -0.956 61.397 62.300 0.088 0.000 1.074 189 V CB 0.471 32.402 31.823 0.180 0.000 0.958 189 V HN 0.795 nan 8.190 nan 0.000 0.481 190 P HA 0.257 nan 4.420 nan 0.000 0.276 190 P C 0.546 177.790 177.300 -0.092 0.000 1.252 190 P CA -0.415 62.614 63.100 -0.119 0.000 0.802 190 P CB 0.476 32.138 31.700 -0.063 0.000 1.035 191 H N -0.305 118.735 119.070 -0.051 0.000 2.546 191 H HA 0.078 4.633 4.556 -0.001 0.000 0.277 191 H C 0.040 175.271 175.328 -0.161 0.000 1.004 191 H CA 0.980 56.946 56.048 -0.137 0.000 1.231 191 H CB 0.064 29.756 29.762 -0.117 0.000 1.382 191 H HN 0.533 nan 8.280 nan 0.000 0.580 192 E N -1.772 118.433 120.200 0.009 0.000 2.416 192 E HA 0.555 4.904 4.350 -0.001 0.000 0.280 192 E C -0.053 176.555 176.600 0.013 0.000 1.055 192 E CA -0.402 55.990 56.400 -0.012 0.000 0.825 192 E CB 1.891 31.579 29.700 -0.020 0.000 1.312 192 E HN 0.197 nan 8.360 nan 0.000 0.452 193 G N 0.336 109.157 108.800 0.035 0.000 2.373 193 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.634 193 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.634 193 G C -2.334 172.597 174.900 0.052 0.000 1.267 193 G CA -0.332 44.787 45.100 0.033 0.000 1.008 193 G HN 0.458 nan 8.290 nan 0.000 0.497 194 P HA -0.150 nan 4.420 nan 0.000 0.213 194 P C 2.150 179.496 177.300 0.078 0.000 1.170 194 P CA 2.227 65.354 63.100 0.045 0.000 0.893 194 P CB -0.003 31.712 31.700 0.024 0.000 0.784 195 M N -0.319 119.323 119.600 0.071 0.000 2.082 195 M HA -0.204 4.276 4.480 -0.001 0.000 0.258 195 M C 2.483 178.856 176.300 0.122 0.000 1.069 195 M CA 2.243 57.595 55.300 0.085 0.000 1.102 195 M CB -0.900 31.738 32.600 0.064 0.000 1.336 195 M HN 0.024 nan 8.290 nan 0.000 0.404 196 C N 1.121 120.495 119.300 0.124 0.000 2.413 196 C HA -0.203 4.257 4.460 -0.001 0.000 0.278 196 C C 2.166 177.309 174.990 0.256 0.000 1.224 196 C CA 1.962 61.095 59.018 0.191 0.000 1.732 196 C CB -1.335 26.454 27.740 0.081 0.000 2.050 196 C HN 0.658 nan 8.230 nan 0.000 0.463 197 D N 0.674 121.189 120.400 0.192 0.000 2.149 197 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 197 D C 2.055 178.475 176.300 0.199 0.000 1.001 197 D CA 1.515 55.654 54.000 0.232 0.000 0.849 197 D CB -0.602 40.330 40.800 0.219 0.000 0.939 197 D HN 0.577 nan 8.370 nan 0.000 0.449 198 L N -0.459 120.848 121.223 0.139 0.000 2.083 198 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 198 L C 1.869 178.758 176.870 0.031 0.000 1.083 198 L CA 0.567 55.455 54.840 0.080 0.000 0.752 198 L CB -0.157 41.953 42.059 0.086 0.000 0.899 198 L HN 0.060 nan 8.230 nan 0.000 0.433 199 L N -2.746 118.519 121.223 0.070 0.000 2.567 199 L HA -0.001 4.338 4.340 -0.001 0.000 0.225 199 L C 1.169 177.898 176.870 -0.237 0.000 1.119 199 L CA 1.179 56.001 54.840 -0.031 0.000 0.871 199 L CB -0.187 41.874 42.059 0.003 0.000 1.036 199 L HN 0.240 nan 8.230 nan 0.000 0.459 200 W N -2.344 118.874 121.300 -0.136 0.000 2.661 200 W HA 0.271 4.931 4.660 -0.001 0.000 0.288 200 W C 1.244 177.760 176.519 -0.006 0.000 1.014 200 W CA -0.101 57.166 57.345 -0.130 0.000 1.396 200 W CB 0.385 29.867 29.460 0.037 0.000 0.963 200 W HN -0.250 nan 8.180 nan 0.000 0.584 201 S N 1.161 117.025 115.700 0.274 0.000 2.600 201 S HA 0.190 4.660 4.470 -0.001 0.000 0.265 201 S C -0.382 174.437 174.600 0.364 0.000 1.325 201 S CA 0.026 58.465 58.200 0.398 0.000 1.002 201 S CB 0.575 64.093 63.200 0.530 0.000 0.921 201 S HN -0.053 nan 8.310 nan 0.000 0.554 202 D N 1.787 122.387 120.400 0.334 0.000 2.896 202 D HA 0.355 4.995 4.640 -0.001 0.000 0.241 202 D C -2.653 173.374 176.300 -0.455 0.000 1.188 202 D CA -1.301 52.734 54.000 0.058 0.000 0.879 202 D CB 1.971 42.806 40.800 0.058 0.000 1.553 202 D HN 0.181 nan 8.370 nan 0.000 0.515 203 P HA 0.155 nan 4.420 nan 0.000 0.271 203 P C -0.553 176.421 177.300 -0.542 0.000 1.233 203 P CA 0.064 62.435 63.100 -1.214 0.000 0.789 203 P CB 1.358 32.540 31.700 -0.863 0.000 0.951 204 D N -1.101 119.133 120.400 -0.276 0.000 2.626 204 D HA 0.198 4.837 4.640 -0.001 0.000 0.278 204 D C -0.792 175.544 176.300 0.060 0.000 1.211 204 D CA -0.339 53.607 54.000 -0.089 0.000 0.903 204 D CB 1.149 41.893 40.800 -0.094 0.000 1.408 204 D HN 0.325 nan 8.370 nan 0.000 0.454 205 D N 0.134 120.538 120.400 0.006 0.000 2.593 205 D HA 0.151 4.791 4.640 -0.001 0.000 0.241 205 D C -0.307 175.985 176.300 -0.014 0.000 1.257 205 D CA -0.260 53.747 54.000 0.010 0.000 0.828 205 D CB 0.325 41.127 40.800 0.004 0.000 1.049 205 D HN 0.131 nan 8.370 nan 0.000 0.490 206 R N 0.064 120.551 120.500 -0.022 0.000 2.637 206 R HA 0.612 4.951 4.340 -0.001 0.000 0.291 206 R C 0.496 176.770 176.300 -0.045 0.000 0.963 206 R CA -0.865 55.224 56.100 -0.018 0.000 0.901 206 R CB 2.166 32.469 30.300 0.004 0.000 1.160 206 R HN 0.037 nan 8.270 nan 0.000 0.457 207 G N 0.324 109.094 108.800 -0.049 0.000 2.606 207 G HA2 0.416 4.376 3.960 -0.001 0.000 0.252 207 G HA3 0.416 4.376 3.960 -0.001 0.000 0.252 207 G C 0.423 175.272 174.900 -0.086 0.000 1.206 207 G CA 0.368 45.416 45.100 -0.085 0.000 0.861 207 G HN 0.769 nan 8.290 nan 0.000 0.561 208 G N -0.515 108.189 108.800 -0.159 0.000 2.598 208 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.269 208 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.269 208 G C -0.001 174.754 174.900 -0.241 0.000 1.289 208 G CA 0.339 45.307 45.100 -0.220 0.000 0.926 208 G HN 0.839 nan 8.290 nan 0.000 0.567 209 W N 0.085 121.426 121.300 0.068 0.000 2.237 209 W HA 0.573 5.233 4.660 -0.001 0.000 0.335 209 W C 0.817 177.415 176.519 0.132 0.000 1.230 209 W CA 0.502 57.906 57.345 0.098 0.000 1.253 209 W CB 1.316 30.774 29.460 -0.003 0.000 1.129 209 W HN 0.923 nan 8.180 nan 0.000 0.590 210 G N 0.752 109.837 108.800 0.475 0.000 2.725 210 G HA2 0.665 4.624 3.960 -0.001 0.000 0.288 210 G HA3 0.665 4.624 3.960 -0.001 0.000 0.288 210 G C -1.664 173.448 174.900 0.354 0.000 1.399 210 G CA -1.228 44.066 45.100 0.323 0.000 0.859 210 G HN 0.418 nan 8.290 nan 0.000 0.479 211 I N 1.627 122.320 120.570 0.205 0.000 2.452 211 I HA 0.171 4.341 4.170 -0.001 0.000 0.287 211 I C 1.072 177.243 176.117 0.091 0.000 1.079 211 I CA -0.086 61.285 61.300 0.118 0.000 1.387 211 I CB 1.532 39.571 38.000 0.064 0.000 1.404 211 I HN 0.379 nan 8.210 nan 0.000 0.522 212 S N 9.106 124.832 115.700 0.043 0.000 2.488 212 S HA 0.211 4.681 4.470 -0.001 0.000 0.278 212 S C -1.101 173.520 174.600 0.036 0.000 1.259 212 S CA -1.169 57.069 58.200 0.063 0.000 1.061 212 S CB 0.584 63.808 63.200 0.040 0.000 0.910 212 S HN 0.474 nan 8.310 nan 0.000 0.491 213 P HA 0.037 nan 4.420 nan 0.000 0.242 213 P C 0.526 177.855 177.300 0.049 0.000 1.197 213 P CA 0.362 63.485 63.100 0.039 0.000 0.765 213 P CB 0.056 31.778 31.700 0.036 0.000 0.936 214 R N -1.130 119.416 120.500 0.076 0.000 2.265 214 R HA 0.246 4.586 4.340 -0.001 0.000 0.194 214 R C 1.421 177.719 176.300 -0.004 0.000 0.931 214 R CA 0.756 56.922 56.100 0.111 0.000 1.032 214 R CB -0.134 30.340 30.300 0.290 0.000 0.980 214 R HN 0.183 nan 8.270 nan 0.000 0.497 215 G N 0.576 109.333 108.800 -0.073 0.000 2.141 215 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.231 215 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.231 215 G C -0.112 174.607 174.900 -0.302 0.000 0.984 215 G CA -0.050 44.951 45.100 -0.165 0.000 0.660 215 G HN 0.594 nan 8.290 nan 0.000 0.525 216 A N -1.119 121.512 122.820 -0.315 0.000 2.566 216 A HA 1.034 5.353 4.320 -0.001 0.000 0.297 216 A C 1.128 178.610 177.584 -0.170 0.000 1.059 216 A CA 1.279 53.046 52.037 -0.451 0.000 0.691 216 A CB 0.904 19.214 19.000 -1.149 0.000 1.282 216 A HN 2.353 nan 8.150 nan 0.000 0.401 217 G N -0.015 108.693 108.800 -0.153 0.000 2.697 217 G HA2 0.099 4.058 3.960 -0.001 0.000 0.240 217 G HA3 0.099 4.058 3.960 -0.001 0.000 0.240 217 G C -0.575 174.286 174.900 -0.065 0.000 1.346 217 G CA 0.496 45.633 45.100 0.063 0.000 0.887 217 G HN 1.726 nan 8.290 nan 0.000 0.569 218 Y N -1.021 119.438 120.300 0.264 0.000 2.698 218 Y HA 0.738 5.287 4.550 -0.001 0.000 0.332 218 Y C 0.977 177.123 175.900 0.411 0.000 1.119 218 Y CA -0.148 58.148 58.100 0.327 0.000 1.109 218 Y CB 1.489 40.208 38.460 0.432 0.000 1.308 218 Y HN 1.044 nan 8.280 nan 0.000 0.499 219 T N -0.545 114.348 114.554 0.566 0.000 2.925 219 T HA 0.787 5.136 4.350 -0.001 0.000 0.285 219 T C -1.086 173.864 174.700 0.418 0.000 1.021 219 T CA -0.559 61.736 62.100 0.324 0.000 1.042 219 T CB 0.693 69.657 68.868 0.160 0.000 1.037 219 T HN 0.514 nan 8.240 nan 0.000 0.481 220 F N -0.857 119.150 119.950 0.095 0.000 2.596 220 F HA 0.795 5.321 4.527 -0.001 0.000 0.311 220 F C 0.009 175.746 175.800 -0.105 0.000 1.116 220 F CA -1.289 56.589 58.000 -0.203 0.000 0.957 220 F CB 0.923 39.643 39.000 -0.467 0.000 1.250 220 F HN 0.912 nan 8.300 nan 0.000 0.444 221 G N 1.334 110.035 108.800 -0.165 0.000 2.557 221 G HA2 0.272 4.231 3.960 -0.001 0.000 0.292 221 G HA3 0.272 4.231 3.960 -0.001 0.000 0.292 221 G C 0.220 174.732 174.900 -0.647 0.000 1.237 221 G CA -0.509 44.408 45.100 -0.305 0.000 0.978 221 G HN 0.977 nan 8.290 nan 0.000 0.498 222 Q N -0.464 118.758 119.800 -0.964 0.000 2.062 222 Q HA -0.241 4.099 4.340 -0.001 0.000 0.209 222 Q C 2.202 178.006 176.000 -0.326 0.000 0.996 222 Q CA 2.600 57.903 55.803 -0.833 0.000 0.859 222 Q CB -0.248 28.263 28.738 -0.378 0.000 0.920 222 Q HN 0.795 nan 8.270 nan 0.000 0.415 223 D N -0.089 120.176 120.400 -0.226 0.000 2.149 223 D HA -0.239 4.401 4.640 -0.001 0.000 0.194 223 D C 1.913 178.146 176.300 -0.112 0.000 1.001 223 D CA 1.627 55.549 54.000 -0.131 0.000 0.849 223 D CB -0.611 40.117 40.800 -0.119 0.000 0.939 223 D HN 0.468 nan 8.370 nan 0.000 0.449 224 I N 1.064 121.526 120.570 -0.181 0.000 2.226 224 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 224 I C 2.722 178.827 176.117 -0.019 0.000 1.100 224 I CA 1.060 62.249 61.300 -0.184 0.000 1.374 224 I CB -0.253 37.459 38.000 -0.479 0.000 1.057 224 I HN -0.015 nan 8.210 nan 0.000 0.413 225 S N 0.329 116.068 115.700 0.065 0.000 2.348 225 S HA -0.211 4.259 4.470 -0.001 0.000 0.221 225 S C 1.863 176.584 174.600 0.201 0.000 1.033 225 S CA 1.335 59.665 58.200 0.216 0.000 1.010 225 S CB -0.327 63.120 63.200 0.412 0.000 0.891 225 S HN 0.416 nan 8.310 nan 0.000 0.442 226 E N 0.555 120.827 120.200 0.120 0.000 2.086 226 E HA -0.177 4.173 4.350 -0.001 0.000 0.200 226 E C 2.215 178.882 176.600 0.112 0.000 1.012 226 E CA 1.834 58.296 56.400 0.104 0.000 0.812 226 E CB -0.315 29.410 29.700 0.042 0.000 0.743 226 E HN 0.439 nan 8.360 nan 0.000 0.453 227 T N 0.388 114.989 114.554 0.079 0.000 2.674 227 T HA -0.178 4.172 4.350 -0.001 0.000 0.265 227 T C 1.523 176.285 174.700 0.102 0.000 1.039 227 T CA 1.244 63.384 62.100 0.066 0.000 1.150 227 T CB -0.475 68.422 68.868 0.048 0.000 0.864 227 T HN 0.181 nan 8.240 nan 0.000 0.427 228 F N 2.574 122.544 119.950 0.032 0.000 2.161 228 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 228 F C 2.136 177.949 175.800 0.020 0.000 1.089 228 F CA 1.057 59.067 58.000 0.017 0.000 1.282 228 F CB -0.291 38.706 39.000 -0.005 0.000 1.010 228 F HN 0.048 nan 8.300 nan 0.000 0.485 229 N N -0.485 118.316 118.700 0.169 0.000 2.080 229 N HA -0.225 4.515 4.740 -0.001 0.000 0.189 229 N C 2.107 177.615 175.510 -0.003 0.000 1.036 229 N CA 1.528 54.641 53.050 0.104 0.000 0.846 229 N CB -1.095 37.503 38.487 0.185 0.000 1.015 229 N HN 0.419 nan 8.380 nan 0.000 0.423 230 H N 1.271 120.319 119.070 -0.037 0.000 2.319 230 H HA -0.049 4.506 4.556 -0.001 0.000 0.297 230 H C 1.560 176.820 175.328 -0.113 0.000 1.097 230 H CA 1.962 57.977 56.048 -0.054 0.000 1.285 230 H CB -0.222 29.521 29.762 -0.031 0.000 1.368 230 H HN 0.171 nan 8.280 nan 0.000 0.495 231 A N 0.582 123.440 122.820 0.065 0.000 2.070 231 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 231 A C 1.939 179.367 177.584 -0.261 0.000 1.159 231 A CA 1.538 53.536 52.037 -0.066 0.000 0.656 231 A CB -0.184 18.741 19.000 -0.124 0.000 0.800 231 A HN 0.619 nan 8.150 nan 0.000 0.453 232 N N -1.474 117.011 118.700 -0.358 0.000 2.177 232 N HA 0.182 4.921 4.740 -0.001 0.000 0.218 232 N C 0.783 176.154 175.510 -0.231 0.000 1.182 232 N CA 0.669 53.499 53.050 -0.367 0.000 0.882 232 N CB 0.781 38.902 38.487 -0.610 0.000 1.052 232 N HN 0.533 nan 8.380 nan 0.000 0.519 233 G N 1.803 110.482 108.800 -0.201 0.000 2.246 233 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.273 233 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.273 233 G C -0.198 174.665 174.900 -0.061 0.000 1.055 233 G CA 0.117 45.135 45.100 -0.136 0.000 0.851 233 G HN 0.227 nan 8.290 nan 0.000 0.500 234 L N -0.365 120.838 121.223 -0.033 0.000 2.322 234 L HA 0.496 4.835 4.340 -0.001 0.000 0.279 234 L C 1.690 178.617 176.870 0.096 0.000 1.036 234 L CA -0.464 54.413 54.840 0.063 0.000 0.807 234 L CB 1.473 43.608 42.059 0.127 0.000 1.226 234 L HN 0.143 nan 8.230 nan 0.000 0.433 235 T N 2.382 117.012 114.554 0.127 0.000 3.014 235 T HA 0.211 4.560 4.350 -0.001 0.000 0.263 235 T C 0.141 174.954 174.700 0.189 0.000 1.078 235 T CA 0.471 62.657 62.100 0.143 0.000 1.135 235 T CB 0.013 68.973 68.868 0.154 0.000 0.895 235 T HN 0.547 nan 8.240 nan 0.000 0.480 236 L N -1.799 119.556 121.223 0.220 0.000 2.845 236 L HA 0.603 4.943 4.340 -0.001 0.000 0.256 236 L C -2.148 174.886 176.870 0.274 0.000 0.968 236 L CA -1.236 53.758 54.840 0.256 0.000 0.944 236 L CB 1.354 43.581 42.059 0.280 0.000 1.494 236 L HN -0.299 nan 8.230 nan 0.000 0.419 237 V N 2.203 122.286 119.914 0.282 0.000 2.394 237 V HA 0.557 4.677 4.120 -0.001 0.000 0.282 237 V C 0.226 176.396 176.094 0.127 0.000 1.031 237 V CA -0.046 62.412 62.300 0.264 0.000 0.881 237 V CB 1.373 33.375 31.823 0.298 0.000 0.982 237 V HN 0.729 nan 8.190 nan 0.000 0.451 238 S N 5.974 121.694 115.700 0.033 0.000 2.498 238 S HA 0.768 5.238 4.470 -0.001 0.000 0.324 238 S C -0.264 174.273 174.600 -0.105 0.000 1.071 238 S CA -0.833 57.344 58.200 -0.038 0.000 1.113 238 S CB 0.356 63.535 63.200 -0.034 0.000 0.976 238 S HN 0.889 nan 8.310 nan 0.000 0.462 239 R N 3.395 123.839 120.500 -0.092 0.000 3.045 239 R HA 1.009 5.348 4.340 -0.001 0.000 0.245 239 R C 0.008 176.242 176.300 -0.109 0.000 1.333 239 R CA -0.527 55.499 56.100 -0.122 0.000 1.036 239 R CB 0.255 30.494 30.300 -0.101 0.000 1.340 239 R HN 0.547 nan 8.270 nan 0.000 0.488 240 A N -1.548 121.181 122.820 -0.151 0.000 3.077 240 A HA 0.425 4.744 4.320 -0.001 0.000 0.179 240 A C 0.078 177.605 177.584 -0.096 0.000 0.929 240 A CA 0.543 52.528 52.037 -0.086 0.000 1.294 240 A CB -0.741 18.231 19.000 -0.048 0.000 1.984 240 A HN 1.098 nan 8.150 nan 0.000 0.732 241 H N -1.070 117.824 119.070 -0.293 0.000 4.492 241 H HA -0.187 4.368 4.556 -0.001 0.000 0.142 241 H C 0.166 175.445 175.328 -0.081 0.000 0.772 241 H CA 2.235 58.107 56.048 -0.293 0.000 1.239 241 H CB -0.863 28.458 29.762 -0.735 0.000 0.868 241 H HN 0.522 nan 8.280 nan 0.000 0.450 242 Q N 0.570 120.297 119.800 -0.122 0.000 2.327 242 Q HA 0.355 4.695 4.340 -0.001 0.000 0.270 242 Q C -0.583 175.011 176.000 -0.677 0.000 1.022 242 Q CA -0.655 54.942 55.803 -0.344 0.000 0.773 242 Q CB 2.129 30.725 28.738 -0.237 0.000 1.251 242 Q HN 0.373 nan 8.270 nan 0.000 0.457 243 L N 4.068 124.651 121.223 -1.066 0.000 2.540 243 L HA 0.076 4.415 4.340 -0.001 0.000 0.276 243 L C -0.666 175.786 176.870 -0.696 0.000 1.212 243 L CA 0.013 53.984 54.840 -1.449 0.000 0.893 243 L CB 0.390 41.867 42.059 -0.969 0.000 1.138 243 L HN 0.424 nan 8.230 nan 0.000 0.491 244 V N 3.403 122.981 119.914 -0.560 0.000 2.447 244 V HA 0.252 4.371 4.120 -0.001 0.000 0.292 244 V C 0.870 176.822 176.094 -0.237 0.000 1.021 244 V CA -0.866 61.242 62.300 -0.321 0.000 0.850 244 V CB 1.346 33.007 31.823 -0.270 0.000 1.005 244 V HN 0.953 nan 8.190 nan 0.000 0.426 245 M N 2.258 121.741 119.600 -0.195 0.000 2.124 245 M HA -0.157 4.322 4.480 -0.001 0.000 0.253 245 M C 1.719 177.947 176.300 -0.119 0.000 1.077 245 M CA 1.940 57.159 55.300 -0.135 0.000 1.085 245 M CB -0.604 31.929 32.600 -0.112 0.000 1.320 245 M HN 0.818 nan 8.290 nan 0.000 0.404 246 E N -0.984 119.123 120.200 -0.155 0.000 2.516 246 E HA 0.083 4.433 4.350 -0.001 0.000 0.199 246 E C 1.625 178.152 176.600 -0.121 0.000 1.069 246 E CA 0.790 57.096 56.400 -0.157 0.000 0.876 246 E CB -0.431 29.114 29.700 -0.258 0.000 0.843 246 E HN 0.692 nan 8.360 nan 0.000 0.530 247 G N 1.037 109.776 108.800 -0.102 0.000 2.640 247 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.226 247 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.226 247 G C 0.123 175.029 174.900 0.009 0.000 1.222 247 G CA 0.573 45.651 45.100 -0.037 0.000 0.729 247 G HN 0.368 nan 8.290 nan 0.000 0.516 248 Y N 0.829 120.994 120.300 -0.224 0.000 2.553 248 Y HA 0.828 5.377 4.550 -0.001 0.000 0.347 248 Y C -0.897 174.751 175.900 -0.421 0.000 1.019 248 Y CA -1.609 56.270 58.100 -0.367 0.000 1.032 248 Y CB 1.472 39.581 38.460 -0.584 0.000 1.284 248 Y HN 0.399 nan 8.280 nan 0.000 0.466 249 N N 1.821 120.193 118.700 -0.546 0.000 2.324 249 N HA 0.367 5.106 4.740 -0.001 0.000 0.285 249 N C -2.293 172.974 175.510 -0.405 0.000 1.076 249 N CA -0.540 52.200 53.050 -0.517 0.000 0.864 249 N CB 1.513 39.803 38.487 -0.328 0.000 1.632 249 N HN 0.799 nan 8.380 nan 0.000 0.478 250 W N 2.859 124.004 121.300 -0.259 0.000 2.448 250 W HA 0.639 5.299 4.660 -0.001 0.000 0.339 250 W C 0.227 176.659 176.519 -0.145 0.000 1.124 250 W CA -0.355 56.898 57.345 -0.154 0.000 1.262 250 W CB 1.142 30.541 29.460 -0.101 0.000 1.251 250 W HN 0.692 nan 8.180 nan 0.000 0.597 251 C N 0.157 119.584 119.300 0.213 0.000 3.275 251 C HA 0.452 4.911 4.460 -0.001 0.000 0.340 251 C C -0.789 174.277 174.990 0.127 0.000 1.366 251 C CA -1.041 58.006 59.018 0.049 0.000 1.227 251 C CB 1.065 28.705 27.740 -0.166 0.000 1.512 251 C HN 0.945 nan 8.230 nan 0.000 0.461 252 H N -0.002 119.097 119.070 0.048 0.000 2.819 252 H HA -0.088 4.468 4.556 -0.001 0.000 0.315 252 H C 0.284 175.642 175.328 0.051 0.000 1.242 252 H CA 2.133 58.211 56.048 0.050 0.000 1.157 252 H CB -1.867 27.949 29.762 0.090 0.000 1.451 252 H HN 1.441 nan 8.280 nan 0.000 0.430 253 D N 0.398 120.878 120.400 0.132 0.000 2.686 253 D HA -0.269 4.370 4.640 -0.001 0.000 0.235 253 D C 0.058 176.368 176.300 0.016 0.000 1.160 253 D CA 1.447 55.473 54.000 0.043 0.000 0.645 253 D CB -0.432 40.387 40.800 0.033 0.000 1.039 253 D HN 0.741 nan 8.370 nan 0.000 0.423 254 R N -1.270 119.242 120.500 0.020 0.000 3.525 254 R HA -0.249 4.091 4.340 -0.001 0.000 0.276 254 R C 0.364 176.752 176.300 0.147 0.000 1.116 254 R CA 0.909 56.982 56.100 -0.044 0.000 0.745 254 R CB -2.061 27.912 30.300 -0.545 0.000 1.185 254 R HN 0.515 nan 8.270 nan 0.000 0.454 255 N N -0.131 118.714 118.700 0.241 0.000 2.388 255 N HA 0.047 4.787 4.740 -0.001 0.000 0.176 255 N C 0.243 175.941 175.510 0.312 0.000 1.062 255 N CA 0.630 53.839 53.050 0.266 0.000 0.895 255 N CB 0.739 39.387 38.487 0.270 0.000 1.018 255 N HN -0.050 nan 8.380 nan 0.000 0.456 256 V N 0.967 121.065 119.914 0.306 0.000 2.735 256 V HA 0.434 4.554 4.120 -0.001 0.000 0.310 256 V C -0.726 175.472 176.094 0.174 0.000 1.061 256 V CA -0.744 61.681 62.300 0.207 0.000 0.913 256 V CB 2.921 34.787 31.823 0.072 0.000 1.005 256 V HN -0.277 nan 8.190 nan 0.000 0.428 257 V N 3.682 123.598 119.914 0.004 0.000 2.623 257 V HA 0.582 4.702 4.120 -0.001 0.000 0.304 257 V C -0.187 175.784 176.094 -0.205 0.000 1.054 257 V CA -0.010 62.140 62.300 -0.251 0.000 0.882 257 V CB 2.649 34.080 31.823 -0.652 0.000 1.002 257 V HN 0.986 nan 8.190 nan 0.000 0.424 258 T N 8.089 122.505 114.554 -0.230 0.000 2.799 258 T HA 0.621 4.970 4.350 -0.001 0.000 0.286 258 T C -0.293 174.328 174.700 -0.132 0.000 0.973 258 T CA 0.003 62.005 62.100 -0.163 0.000 1.035 258 T CB 0.663 69.427 68.868 -0.173 0.000 0.932 258 T HN 0.497 nan 8.240 nan 0.000 0.469 259 I N 3.626 124.164 120.570 -0.054 0.000 2.448 259 I HA 0.359 4.528 4.170 -0.001 0.000 0.281 259 I C -1.095 175.063 176.117 0.069 0.000 1.027 259 I CA -0.698 60.606 61.300 0.007 0.000 1.111 259 I CB 1.154 39.158 38.000 0.008 0.000 1.236 259 I HN 0.501 nan 8.210 nan 0.000 0.452 260 F N 4.673 124.548 119.950 -0.125 0.000 2.411 260 F HA 0.341 4.867 4.527 -0.001 0.000 0.352 260 F C 0.974 176.684 175.800 -0.150 0.000 1.123 260 F CA 0.028 57.933 58.000 -0.159 0.000 1.044 260 F CB 1.766 40.642 39.000 -0.208 0.000 1.135 260 F HN 0.301 nan 8.300 nan 0.000 0.461 261 S N 3.882 119.355 115.700 -0.379 0.000 2.572 261 S HA 0.367 4.837 4.470 -0.001 0.000 0.228 261 S C 0.280 174.714 174.600 -0.277 0.000 0.963 261 S CA -0.005 58.055 58.200 -0.234 0.000 0.939 261 S CB 0.049 63.218 63.200 -0.052 0.000 0.804 261 S HN 0.611 nan 8.310 nan 0.000 0.480 262 A N 3.842 126.365 122.820 -0.494 0.000 2.511 262 A HA 0.569 4.888 4.320 -0.001 0.000 0.340 262 A C -2.671 174.887 177.584 -0.045 0.000 1.396 262 A CA -1.879 50.004 52.037 -0.257 0.000 0.887 262 A CB 0.368 19.160 19.000 -0.347 0.000 1.145 262 A HN 0.111 nan 8.150 nan 0.000 0.497 263 P HA -0.003 nan 4.420 nan 0.000 0.269 263 P C 0.061 177.428 177.300 0.113 0.000 1.215 263 P CA 0.094 63.187 63.100 -0.013 0.000 0.780 263 P CB 0.301 31.956 31.700 -0.074 0.000 0.898 264 N N 0.790 119.559 118.700 0.114 0.000 2.691 264 N HA -0.274 4.466 4.740 -0.001 0.000 0.277 264 N C -0.818 174.779 175.510 0.146 0.000 1.029 264 N CA 0.430 53.559 53.050 0.132 0.000 0.798 264 N CB -1.846 36.726 38.487 0.142 0.000 0.922 264 N HN 0.485 nan 8.380 nan 0.000 0.562 265 Y N 1.984 122.303 120.300 0.031 0.000 2.805 265 Y HA -0.033 4.517 4.550 -0.001 0.000 0.331 265 Y C 1.597 177.416 175.900 -0.134 0.000 1.241 265 Y CA 0.428 58.527 58.100 -0.002 0.000 1.546 265 Y CB 0.144 38.711 38.460 0.178 0.000 1.248 265 Y HN 0.585 nan 8.280 nan 0.000 0.559 266 C N 4.398 123.300 119.300 -0.663 0.000 4.320 266 C HA -0.327 4.132 4.460 -0.001 0.000 0.281 266 C C 0.334 175.051 174.990 -0.455 0.000 1.432 266 C CA 0.805 59.372 59.018 -0.751 0.000 1.884 266 C CB -3.419 23.918 27.740 -0.671 0.000 1.378 266 C HN 1.164 nan 8.230 nan 0.000 0.771 267 Y N -2.619 117.676 120.300 -0.008 0.000 4.409 267 Y HA -0.351 4.199 4.550 -0.001 0.000 0.228 267 Y C 1.375 177.271 175.900 -0.008 0.000 1.108 267 Y CA 1.316 59.427 58.100 0.018 0.000 1.955 267 Y CB -1.784 36.683 38.460 0.013 0.000 1.615 267 Y HN 0.659 nan 8.280 nan 0.000 0.665 268 R N -1.681 118.841 120.500 0.037 0.000 2.622 268 R HA 0.269 4.608 4.340 -0.001 0.000 0.180 268 R C 0.495 176.804 176.300 0.016 0.000 0.813 268 R CA 0.597 56.708 56.100 0.019 0.000 1.049 268 R CB 0.247 30.533 30.300 -0.024 0.000 1.438 268 R HN 0.180 nan 8.270 nan 0.000 0.636 269 C N 1.407 120.713 119.300 0.010 0.000 2.652 269 C HA 0.432 4.892 4.460 -0.001 0.000 0.412 269 C C 1.416 176.434 174.990 0.047 0.000 1.294 269 C CA -0.617 58.418 59.018 0.028 0.000 2.127 269 C CB 0.712 28.487 27.740 0.058 0.000 2.691 269 C HN 0.612 nan 8.230 nan 0.000 0.615 270 G N 2.953 111.770 108.800 0.028 0.000 4.420 270 G HA2 0.158 4.118 3.960 -0.001 0.000 0.299 270 G HA3 0.158 4.118 3.960 -0.001 0.000 0.299 270 G C 0.149 175.060 174.900 0.018 0.000 1.343 270 G CA -0.313 44.806 45.100 0.033 0.000 1.272 270 G HN 0.883 nan 8.290 nan 0.000 0.610 271 N N -0.288 118.427 118.700 0.025 0.000 2.515 271 N HA 0.180 4.919 4.740 -0.001 0.000 0.279 271 N C -0.216 175.288 175.510 -0.010 0.000 1.164 271 N CA -0.324 52.722 53.050 -0.006 0.000 0.982 271 N CB 1.651 40.127 38.487 -0.018 0.000 1.170 271 N HN 0.206 nan 8.380 nan 0.000 0.474 272 Q N -0.286 119.486 119.800 -0.046 0.000 2.308 272 Q HA 0.583 4.923 4.340 -0.001 0.000 0.207 272 Q C -0.534 175.367 176.000 -0.166 0.000 1.035 272 Q CA -0.705 55.043 55.803 -0.092 0.000 1.008 272 Q CB 0.905 29.604 28.738 -0.065 0.000 1.168 272 Q HN 0.818 nan 8.270 nan 0.000 0.565 273 A N -0.356 122.216 122.820 -0.413 0.000 2.430 273 A HA 0.893 5.213 4.320 -0.001 0.000 0.300 273 A C -1.524 175.745 177.584 -0.526 0.000 1.124 273 A CA -0.175 51.498 52.037 -0.608 0.000 0.766 273 A CB 1.760 19.995 19.000 -1.276 0.000 1.328 273 A HN 0.671 nan 8.150 nan 0.000 0.424 274 A N 0.093 122.783 122.820 -0.216 0.000 2.593 274 A HA 0.867 5.186 4.320 -0.001 0.000 0.290 274 A C -1.285 176.411 177.584 0.187 0.000 1.126 274 A CA -0.400 51.682 52.037 0.075 0.000 0.695 274 A CB 1.133 20.231 19.000 0.164 0.000 1.290 274 A HN 1.390 nan 8.150 nan 0.000 0.414 275 I N 0.511 121.213 120.570 0.220 0.000 2.752 275 I HA 0.486 4.655 4.170 -0.001 0.000 0.295 275 I C -1.240 174.903 176.117 0.043 0.000 1.219 275 I CA -0.652 60.733 61.300 0.141 0.000 1.030 275 I CB 1.972 40.082 38.000 0.184 0.000 1.259 275 I HN 0.862 nan 8.210 nan 0.000 0.423 276 M N 6.818 126.385 119.600 -0.055 0.000 2.205 276 M HA 0.446 4.926 4.480 -0.001 0.000 0.344 276 M C -1.276 174.864 176.300 -0.267 0.000 1.085 276 M CA -0.323 54.804 55.300 -0.288 0.000 1.001 276 M CB 1.192 33.617 32.600 -0.293 0.000 1.626 276 M HN 0.456 nan 8.290 nan 0.000 0.442 277 E N 5.822 125.834 120.200 -0.314 0.000 2.134 277 E HA 0.388 4.738 4.350 -0.001 0.000 0.278 277 E C -1.330 175.162 176.600 -0.181 0.000 0.959 277 E CA -0.462 55.807 56.400 -0.217 0.000 0.783 277 E CB 1.719 31.311 29.700 -0.180 0.000 1.095 277 E HN 0.690 nan 8.360 nan 0.000 0.399 278 L N 4.393 125.538 121.223 -0.130 0.000 2.277 278 L HA 0.192 4.532 4.340 -0.001 0.000 0.284 278 L C 0.299 177.124 176.870 -0.074 0.000 1.028 278 L CA -0.861 53.938 54.840 -0.068 0.000 0.835 278 L CB 0.499 42.537 42.059 -0.036 0.000 1.215 278 L HN 0.596 nan 8.230 nan 0.000 0.425 279 D N 0.490 120.848 120.400 -0.071 0.000 2.348 279 D HA -0.035 4.605 4.640 -0.001 0.000 0.272 279 D C 0.548 176.818 176.300 -0.051 0.000 1.237 279 D CA -0.288 53.671 54.000 -0.069 0.000 1.042 279 D CB 0.572 41.330 40.800 -0.070 0.000 1.117 279 D HN 0.373 nan 8.370 nan 0.000 0.548 280 D N -2.081 118.290 120.400 -0.047 0.000 2.311 280 D HA -0.049 4.591 4.640 -0.001 0.000 0.212 280 D C 0.726 177.010 176.300 -0.027 0.000 0.972 280 D CA 1.271 55.250 54.000 -0.036 0.000 0.887 280 D CB -0.097 40.682 40.800 -0.034 0.000 0.915 280 D HN 0.340 nan 8.370 nan 0.000 0.497 281 T N -0.356 114.179 114.554 -0.031 0.000 3.182 281 T HA 0.226 4.575 4.350 -0.001 0.000 0.277 281 T C 0.897 175.585 174.700 -0.019 0.000 1.013 281 T CA -0.340 61.745 62.100 -0.026 0.000 0.900 281 T CB 0.255 69.102 68.868 -0.035 0.000 1.098 281 T HN 0.096 nan 8.240 nan 0.000 0.543 282 L N 0.337 121.554 121.223 -0.010 0.000 4.232 282 L HA -0.190 4.149 4.340 -0.001 0.000 0.415 282 L C -0.123 176.754 176.870 0.011 0.000 1.168 282 L CA 0.693 55.545 54.840 0.019 0.000 0.966 282 L CB -0.866 41.220 42.059 0.045 0.000 2.052 282 L HN 0.282 nan 8.230 nan 0.000 0.887 283 K N 1.257 121.625 120.400 -0.053 0.000 2.276 283 K HA 0.375 4.694 4.320 -0.001 0.000 0.283 283 K C -0.254 176.270 176.600 -0.128 0.000 1.044 283 K CA -0.147 56.050 56.287 -0.150 0.000 0.944 283 K CB 0.834 33.247 32.500 -0.145 0.000 1.012 283 K HN 0.157 nan 8.250 nan 0.000 0.472 284 Y N -1.322 118.936 120.300 -0.070 0.000 2.387 284 Y HA 0.594 5.144 4.550 -0.001 0.000 0.336 284 Y C -0.218 175.511 175.900 -0.286 0.000 1.067 284 Y CA -1.333 56.646 58.100 -0.201 0.000 1.114 284 Y CB 1.365 39.715 38.460 -0.184 0.000 1.208 284 Y HN 0.473 nan 8.280 nan 0.000 0.458 285 S N 2.522 118.057 115.700 -0.276 0.000 2.540 285 S HA 0.746 5.216 4.470 -0.001 0.000 0.275 285 S C -1.488 172.740 174.600 -0.620 0.000 1.123 285 S CA -0.813 57.206 58.200 -0.301 0.000 0.907 285 S CB 0.958 64.075 63.200 -0.138 0.000 1.081 285 S HN 0.488 nan 8.310 nan 0.000 0.476 286 F N 1.197 121.053 119.950 -0.156 0.000 2.425 286 F HA 0.623 5.150 4.527 -0.001 0.000 0.331 286 F C -0.027 175.687 175.800 -0.143 0.000 1.085 286 F CA -1.053 56.752 58.000 -0.326 0.000 1.028 286 F CB 1.358 39.779 39.000 -0.964 0.000 1.177 286 F HN 0.408 nan 8.300 nan 0.000 0.487 287 L N 3.228 124.508 121.223 0.095 0.000 2.345 287 L HA 0.419 4.758 4.340 -0.001 0.000 0.274 287 L C -0.712 176.315 176.870 0.262 0.000 0.999 287 L CA -0.619 54.309 54.840 0.148 0.000 0.849 287 L CB 1.526 43.649 42.059 0.107 0.000 1.220 287 L HN 0.616 nan 8.230 nan 0.000 0.422 288 Q N 3.506 123.456 119.800 0.250 0.000 2.230 288 Q HA 0.676 5.016 4.340 -0.001 0.000 0.248 288 Q C -1.140 175.056 176.000 0.327 0.000 0.915 288 Q CA -0.408 55.538 55.803 0.240 0.000 0.900 288 Q CB 2.133 30.982 28.738 0.185 0.000 1.229 288 Q HN 0.479 nan 8.270 nan 0.000 0.439 289 F N -1.609 118.385 119.950 0.073 0.000 2.628 289 F HA 0.484 5.010 4.527 -0.001 0.000 0.309 289 F C -1.061 174.776 175.800 0.061 0.000 1.108 289 F CA -1.270 56.765 58.000 0.058 0.000 0.971 289 F CB 1.247 40.272 39.000 0.043 0.000 1.279 289 F HN 0.283 nan 8.300 nan 0.000 0.441 290 D N 2.884 123.417 120.400 0.221 0.000 2.433 290 D HA 0.305 4.944 4.640 -0.001 0.000 0.255 290 D C -2.443 173.995 176.300 0.230 0.000 1.226 290 D CA -0.920 53.161 54.000 0.135 0.000 1.015 290 D CB 0.969 41.839 40.800 0.116 0.000 1.091 290 D HN 0.358 nan 8.370 nan 0.000 0.527 291 P HA 0.138 nan 4.420 nan 0.000 0.271 291 P C -0.889 176.530 177.300 0.198 0.000 1.218 291 P CA -0.291 62.939 63.100 0.217 0.000 0.780 291 P CB 0.569 32.384 31.700 0.193 0.000 0.901 292 A N 5.255 128.195 122.820 0.201 0.000 2.483 292 A HA 0.396 4.716 4.320 -0.001 0.000 0.238 292 A C -1.335 176.321 177.584 0.120 0.000 1.070 292 A CA -0.723 51.399 52.037 0.142 0.000 0.770 292 A CB -1.313 17.765 19.000 0.130 0.000 1.008 292 A HN 0.512 nan 8.150 nan 0.000 0.497 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.135 63.100 0.058 0.000 0.800 293 P CB 0.000 31.728 31.700 0.047 0.000 0.726