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 1rl9_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDQATLDKLE AGFKKLQEAS DCKSLLKKHL TKDVFDSIKN KKTGMGATLL DATA SEQUENCE DVIQSGVENL DSGVGIYAPD AESYRTFGPL FDPIIDDYHG GFKLTDKHPP DATA SEQUENCE KEWGDINTLV DLDPAGQFII STRVRCGRSL QGYPFNPCLT AEQYKEMEEK DATA SEQUENCE VSSTLSSMED ELKGTYYPLT GMSKATQQQL IDDHFLFKEG DRFLQTANAC DATA SEQUENCE RYWPTGRGIF HNDAKTFLVW VNEEDHLRII SMQKGGDLKT VYKRLVTAVD DATA SEQUENCE NIESKLPFSH DDRFGFLTFC PTNLGTTMRA SVHIQLPKLA KDRKVLEDIA DATA SEQUENCE SKFNLQVRGT RGEHTESEGG VYDISNKRRL GLTEYQAVRE MQDGILEMIK DATA SEQUENCE MEKAAA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.114 176.094 0.034 0.000 1.182 2 V CA 0.000 62.328 62.300 0.046 0.000 1.235 2 V CB 0.000 31.858 31.823 0.058 0.000 1.184 3 D N 2.453 122.875 120.400 0.037 0.000 2.400 3 D HA 0.196 4.835 4.640 -0.000 0.000 0.238 3 D C 0.899 177.216 176.300 0.028 0.000 1.157 3 D CA -0.139 53.879 54.000 0.030 0.000 0.889 3 D CB 0.776 41.595 40.800 0.032 0.000 1.199 3 D HN 0.520 nan 8.370 nan 0.000 0.436 4 Q N 1.611 121.425 119.800 0.023 0.000 2.124 4 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 4 Q C 1.986 178.004 176.000 0.029 0.000 0.977 4 Q CA 2.184 58.001 55.803 0.023 0.000 0.850 4 Q CB -0.644 28.106 28.738 0.019 0.000 0.901 4 Q HN 0.677 nan 8.270 nan 0.000 0.429 5 A N -0.913 121.924 122.820 0.029 0.000 1.902 5 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 5 A C 2.285 179.892 177.584 0.039 0.000 1.181 5 A CA 2.003 54.059 52.037 0.032 0.000 0.623 5 A CB -1.046 17.971 19.000 0.029 0.000 0.818 5 A HN 0.476 nan 8.150 nan 0.000 0.443 6 T N 0.523 115.102 114.554 0.041 0.000 2.746 6 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 6 T C 1.801 176.536 174.700 0.059 0.000 1.039 6 T CA 1.447 63.576 62.100 0.049 0.000 1.142 6 T CB -0.391 68.507 68.868 0.050 0.000 0.866 6 T HN 0.372 nan 8.240 nan 0.000 0.444 7 L N 0.882 122.134 121.223 0.048 0.000 2.046 7 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 7 L C 2.470 179.388 176.870 0.079 0.000 1.077 7 L CA 1.208 56.078 54.840 0.050 0.000 0.747 7 L CB -0.594 41.477 42.059 0.020 0.000 0.896 7 L HN 0.189 nan 8.230 nan 0.000 0.432 8 D N 0.181 120.619 120.400 0.064 0.000 2.117 8 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 8 D C 2.190 178.539 176.300 0.081 0.000 0.982 8 D CA 1.168 55.209 54.000 0.069 0.000 0.828 8 D CB -0.037 40.792 40.800 0.048 0.000 0.967 8 D HN 0.262 nan 8.370 nan 0.000 0.464 9 K N 0.169 120.613 120.400 0.073 0.000 2.097 9 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 9 K C 2.287 178.947 176.600 0.100 0.000 1.050 9 K CA 0.422 56.750 56.287 0.069 0.000 0.938 9 K CB -0.045 32.486 32.500 0.052 0.000 0.718 9 K HN 0.110 nan 8.250 nan 0.000 0.442 10 L N 1.086 122.397 121.223 0.148 0.000 2.017 10 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 10 L C 2.373 179.429 176.870 0.310 0.000 1.073 10 L CA 1.111 56.102 54.840 0.252 0.000 0.745 10 L CB -0.310 41.949 42.059 0.333 0.000 0.894 10 L HN 0.184 nan 8.230 nan 0.000 0.432 11 E N 0.176 120.566 120.200 0.316 0.000 2.077 11 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 11 E C 2.265 178.966 176.600 0.169 0.000 0.989 11 E CA 1.411 57.987 56.400 0.293 0.000 0.800 11 E CB -0.241 29.591 29.700 0.220 0.000 0.746 11 E HN 0.490 nan 8.360 nan 0.000 0.452 12 A N 1.202 124.089 122.820 0.112 0.000 1.933 12 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 12 A C 2.496 180.095 177.584 0.024 0.000 1.175 12 A CA 1.838 53.910 52.037 0.059 0.000 0.628 12 A CB -1.022 18.003 19.000 0.041 0.000 0.814 12 A HN 0.334 nan 8.150 nan 0.000 0.444 13 G N -1.147 107.670 108.800 0.029 0.000 2.421 13 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 13 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 13 G C 1.462 176.312 174.900 -0.084 0.000 1.171 13 G CA 1.144 46.233 45.100 -0.019 0.000 0.775 13 G HN 0.472 nan 8.290 nan 0.000 0.543 14 F N 1.602 121.379 119.950 -0.290 0.000 2.095 14 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 14 F C 2.598 178.249 175.800 -0.249 0.000 1.104 14 F CA 2.190 59.919 58.000 -0.451 0.000 1.232 14 F CB -0.127 38.314 39.000 -0.932 0.000 0.987 14 F HN 0.159 nan 8.300 nan 0.000 0.475 15 K N 0.551 120.882 120.400 -0.115 0.000 2.057 15 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 15 K C 2.360 178.849 176.600 -0.185 0.000 1.049 15 K CA 1.692 57.897 56.287 -0.135 0.000 0.931 15 K CB -0.306 32.195 32.500 0.001 0.000 0.714 15 K HN 0.276 nan 8.250 nan 0.000 0.440 16 K N 0.697 121.013 120.400 -0.141 0.000 2.032 16 K HA -0.153 4.166 4.320 -0.000 0.000 0.209 16 K C 2.085 178.584 176.600 -0.169 0.000 1.048 16 K CA 1.470 57.683 56.287 -0.124 0.000 0.927 16 K CB -0.118 32.331 32.500 -0.086 0.000 0.712 16 K HN 0.153 nan 8.250 nan 0.000 0.441 17 L N 0.915 121.997 121.223 -0.235 0.000 2.017 17 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 17 L C 2.824 179.516 176.870 -0.298 0.000 1.073 17 L CA 1.167 55.852 54.840 -0.258 0.000 0.745 17 L CB -0.515 41.357 42.059 -0.311 0.000 0.894 17 L HN 0.285 nan 8.230 nan 0.000 0.432 18 Q N 0.246 119.785 119.800 -0.434 0.000 2.096 18 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 18 Q C 1.999 177.871 176.000 -0.214 0.000 0.982 18 Q CA 1.646 57.223 55.803 -0.376 0.000 0.850 18 Q CB -0.257 28.199 28.738 -0.469 0.000 0.901 18 Q HN 0.640 nan 8.270 nan 0.000 0.422 19 E N 0.351 120.445 120.200 -0.177 0.000 2.358 19 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 19 E C 0.308 176.851 176.600 -0.095 0.000 1.010 19 E CA 0.235 56.567 56.400 -0.113 0.000 0.856 19 E CB 0.135 29.781 29.700 -0.091 0.000 0.795 19 E HN 0.136 nan 8.360 nan 0.000 0.504 20 A N 1.523 124.279 122.820 -0.106 0.000 2.915 20 A HA 0.154 4.474 4.320 -0.000 0.000 0.292 20 A C 1.180 178.718 177.584 -0.076 0.000 1.632 20 A CA -0.188 51.800 52.037 -0.082 0.000 1.337 20 A CB -0.108 18.843 19.000 -0.081 0.000 1.111 20 A HN 0.011 nan 8.150 nan 0.000 0.569 21 S N 1.223 116.885 115.700 -0.064 0.000 2.402 21 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 21 S C 0.986 175.557 174.600 -0.049 0.000 1.030 21 S CA 1.692 59.858 58.200 -0.057 0.000 1.003 21 S CB -0.116 63.057 63.200 -0.046 0.000 0.813 21 S HN 0.780 nan 8.310 nan 0.000 0.477 22 D N 0.233 120.608 120.400 -0.042 0.000 2.339 22 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 22 D C 0.459 176.740 176.300 -0.032 0.000 1.050 22 D CA 0.024 54.004 54.000 -0.033 0.000 0.856 22 D CB -0.285 40.500 40.800 -0.025 0.000 0.922 22 D HN 0.322 nan 8.370 nan 0.000 0.518 23 C N 1.477 120.752 119.300 -0.042 0.000 2.637 23 C HA 0.196 4.656 4.460 -0.000 0.000 0.418 23 C C 1.171 176.136 174.990 -0.042 0.000 1.319 23 C CA -0.247 58.747 59.018 -0.039 0.000 1.949 23 C CB -0.237 27.470 27.740 -0.054 0.000 2.639 23 C HN 0.150 nan 8.230 nan 0.000 0.594 24 K N 3.615 123.997 120.400 -0.029 0.000 2.506 24 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 24 K C 0.638 177.221 176.600 -0.028 0.000 1.045 24 K CA -0.020 56.248 56.287 -0.032 0.000 1.074 24 K CB 0.428 32.915 32.500 -0.020 0.000 0.842 24 K HN 0.807 nan 8.250 nan 0.000 0.514 25 S N 0.051 115.734 115.700 -0.029 0.000 2.579 25 S HA 0.142 4.612 4.470 -0.000 0.000 0.275 25 S C 1.362 175.949 174.600 -0.022 0.000 1.345 25 S CA -0.581 57.605 58.200 -0.023 0.000 1.031 25 S CB 0.711 63.896 63.200 -0.026 0.000 0.892 25 S HN 0.188 nan 8.310 nan 0.000 0.529 26 L N 1.361 122.589 121.223 0.008 0.000 2.131 26 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 26 L C 2.479 179.396 176.870 0.079 0.000 1.092 26 L CA 1.014 55.907 54.840 0.089 0.000 0.759 26 L CB -0.829 41.307 42.059 0.128 0.000 0.903 26 L HN 0.741 nan 8.230 nan 0.000 0.435 27 L N 0.647 121.865 121.223 -0.007 0.000 1.989 27 L HA -0.256 4.083 4.340 -0.000 0.000 0.211 27 L C 2.609 179.457 176.870 -0.037 0.000 1.071 27 L CA 2.001 56.821 54.840 -0.033 0.000 0.749 27 L CB -0.671 41.344 42.059 -0.074 0.000 0.890 27 L HN 0.148 nan 8.230 nan 0.000 0.431 28 K N -0.321 120.037 120.400 -0.070 0.000 2.097 28 K HA -0.270 4.050 4.320 -0.000 0.000 0.206 28 K C 2.348 178.878 176.600 -0.118 0.000 1.049 28 K CA 1.869 58.090 56.287 -0.110 0.000 0.933 28 K CB -0.223 32.206 32.500 -0.118 0.000 0.717 28 K HN 0.424 nan 8.250 nan 0.000 0.442 29 K N -0.571 119.744 120.400 -0.142 0.000 2.097 29 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 29 K C 1.455 177.848 176.600 -0.345 0.000 1.050 29 K CA 1.357 57.478 56.287 -0.275 0.000 0.938 29 K CB 0.045 32.310 32.500 -0.391 0.000 0.718 29 K HN 0.357 nan 8.250 nan 0.000 0.442 30 H N -0.830 118.240 119.070 0.001 0.000 2.740 30 H HA 0.063 4.619 4.556 -0.000 0.000 0.265 30 H C -0.095 175.265 175.328 0.053 0.000 0.978 30 H CA -0.044 56.020 56.048 0.028 0.000 1.198 30 H CB 0.558 30.335 29.762 0.025 0.000 1.467 30 H HN 0.070 nan 8.280 nan 0.000 0.511 31 L N 3.944 125.246 121.223 0.132 0.000 2.399 31 L HA 0.126 4.466 4.340 -0.000 0.000 0.257 31 L C 0.741 177.764 176.870 0.255 0.000 1.236 31 L CA -0.258 54.686 54.840 0.173 0.000 1.144 31 L CB -0.452 41.682 42.059 0.125 0.000 1.379 31 L HN 0.063 nan 8.230 nan 0.000 0.414 32 T N -1.338 113.361 114.554 0.242 0.000 2.788 32 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 32 T C 1.191 176.090 174.700 0.332 0.000 1.007 32 T CA -0.232 62.028 62.100 0.267 0.000 1.005 32 T CB 0.918 69.889 68.868 0.172 0.000 1.012 32 T HN 0.540 nan 8.240 nan 0.000 0.530 33 K N 0.102 120.686 120.400 0.307 0.000 2.063 33 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 33 K C 1.832 178.487 176.600 0.091 0.000 1.048 33 K CA 1.829 58.189 56.287 0.122 0.000 0.928 33 K CB -0.328 32.254 32.500 0.136 0.000 0.713 33 K HN 0.741 nan 8.250 nan 0.000 0.442 34 D N 0.084 120.546 120.400 0.103 0.000 2.097 34 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 34 D C 1.942 178.292 176.300 0.083 0.000 0.989 34 D CA 1.212 55.256 54.000 0.073 0.000 0.827 34 D CB 0.101 40.945 40.800 0.074 0.000 0.966 34 D HN 0.078 nan 8.370 nan 0.000 0.456 35 V N 0.999 120.992 119.914 0.131 0.000 2.295 35 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 35 V C 2.347 178.539 176.094 0.163 0.000 1.049 35 V CA 1.514 63.902 62.300 0.147 0.000 1.024 35 V CB -0.720 31.209 31.823 0.176 0.000 0.648 35 V HN 0.172 nan 8.190 nan 0.000 0.447 36 F N 1.820 121.769 119.950 -0.003 0.000 2.069 36 F HA -0.222 4.304 4.527 -0.000 0.000 0.298 36 F C 2.177 177.931 175.800 -0.077 0.000 1.113 36 F CA 2.176 60.135 58.000 -0.069 0.000 1.214 36 F CB -0.635 38.202 39.000 -0.272 0.000 0.978 36 F HN 0.236 nan 8.300 nan 0.000 0.474 37 D N -0.315 119.950 120.400 -0.226 0.000 2.178 37 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 37 D C 2.542 178.742 176.300 -0.167 0.000 0.980 37 D CA 1.612 55.437 54.000 -0.292 0.000 0.842 37 D CB -0.550 40.156 40.800 -0.157 0.000 0.948 37 D HN 0.442 nan 8.370 nan 0.000 0.472 38 S N 0.216 115.878 115.700 -0.063 0.000 2.453 38 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 38 S C 1.935 176.532 174.600 -0.005 0.000 1.005 38 S CA 0.660 58.848 58.200 -0.021 0.000 0.949 38 S CB -0.416 62.798 63.200 0.023 0.000 0.774 38 S HN 0.548 nan 8.310 nan 0.000 0.510 39 I N -1.634 118.946 120.570 0.017 0.000 4.327 39 I HA 0.333 4.503 4.170 -0.000 0.000 0.331 39 I C 1.722 177.914 176.117 0.126 0.000 1.348 39 I CA -0.283 61.080 61.300 0.105 0.000 1.152 39 I CB -0.015 38.154 38.000 0.281 0.000 1.151 39 I HN 0.135 nan 8.210 nan 0.000 0.410 40 K N 1.684 122.040 120.400 -0.074 0.000 2.281 40 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 40 K C 0.664 177.251 176.600 -0.021 0.000 1.046 40 K CA 2.074 58.289 56.287 -0.119 0.000 0.938 40 K CB -0.720 31.454 32.500 -0.543 0.000 0.737 40 K HN 0.461 nan 8.250 nan 0.000 0.458 41 N N 0.370 119.058 118.700 -0.021 0.000 2.336 41 N HA 0.039 4.779 4.740 -0.000 0.000 0.189 41 N C -0.597 174.944 175.510 0.051 0.000 1.113 41 N CA -0.095 52.958 53.050 0.005 0.000 0.858 41 N CB 0.414 38.884 38.487 -0.028 0.000 0.970 41 N HN 0.145 nan 8.380 nan 0.000 0.471 42 K N 1.173 121.634 120.400 0.100 0.000 2.144 42 K HA 0.298 4.617 4.320 -0.000 0.000 0.270 42 K C -0.299 176.397 176.600 0.161 0.000 1.005 42 K CA -0.218 56.103 56.287 0.057 0.000 0.932 42 K CB 1.414 33.846 32.500 -0.114 0.000 1.021 42 K HN -0.087 nan 8.250 nan 0.000 0.462 43 K N 1.270 121.715 120.400 0.075 0.000 2.501 43 K HA 0.173 4.493 4.320 -0.000 0.000 0.252 43 K C -0.614 176.028 176.600 0.070 0.000 0.934 43 K CA -0.514 55.862 56.287 0.148 0.000 0.797 43 K CB 1.724 34.293 32.500 0.115 0.000 1.270 43 K HN 0.773 nan 8.250 nan 0.000 0.431 44 T N -0.142 114.488 114.554 0.127 0.000 2.788 44 T HA 0.233 4.583 4.350 -0.000 0.000 0.280 44 T C 1.386 176.128 174.700 0.069 0.000 0.984 44 T CA -0.050 62.096 62.100 0.078 0.000 0.972 44 T CB 1.154 70.103 68.868 0.135 0.000 1.039 44 T HN 0.677 nan 8.240 nan 0.000 0.530 45 G N -0.204 108.626 108.800 0.050 0.000 2.462 45 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 45 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 45 G C 1.263 176.191 174.900 0.047 0.000 1.121 45 G CA 0.377 45.501 45.100 0.039 0.000 0.758 45 G HN 0.723 nan 8.290 nan 0.000 0.559 46 M N 0.278 119.916 119.600 0.064 0.000 2.494 46 M HA 0.244 4.724 4.480 -0.000 0.000 0.232 46 M C 1.704 178.053 176.300 0.081 0.000 1.137 46 M CA 0.597 55.937 55.300 0.065 0.000 1.012 46 M CB 0.591 33.232 32.600 0.069 0.000 1.567 46 M HN 0.342 nan 8.290 nan 0.000 0.486 47 G N 0.896 109.751 108.800 0.092 0.000 2.157 47 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 47 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 47 G C 0.159 175.138 174.900 0.133 0.000 0.979 47 G CA 0.047 45.207 45.100 0.100 0.000 0.650 47 G HN 0.664 nan 8.290 nan 0.000 0.529 48 A N 0.456 123.380 122.820 0.173 0.000 2.440 48 A HA 0.749 5.069 4.320 -0.000 0.000 0.251 48 A C 0.872 178.632 177.584 0.293 0.000 1.089 48 A CA 1.322 53.488 52.037 0.214 0.000 0.779 48 A CB 0.377 19.533 19.000 0.260 0.000 1.022 48 A HN 1.840 nan 8.150 nan 0.000 0.492 49 T N -0.129 114.534 114.554 0.181 0.000 2.883 49 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 49 T C 0.834 175.393 174.700 -0.235 0.000 1.041 49 T CA -0.360 61.838 62.100 0.163 0.000 1.007 49 T CB 0.631 69.564 68.868 0.109 0.000 1.220 49 T HN 0.634 nan 8.240 nan 0.000 0.552 50 L N 0.459 121.505 121.223 -0.295 0.000 2.191 50 L HA 0.150 4.490 4.340 -0.000 0.000 0.212 50 L C 2.096 178.823 176.870 -0.238 0.000 1.103 50 L CA 1.465 55.986 54.840 -0.531 0.000 0.769 50 L CB -1.195 40.772 42.059 -0.154 0.000 0.908 50 L HN 0.754 nan 8.230 nan 0.000 0.438 51 L N -0.681 120.492 121.223 -0.083 0.000 2.093 51 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 51 L C 2.036 178.886 176.870 -0.034 0.000 1.085 51 L CA 1.737 56.563 54.840 -0.023 0.000 0.755 51 L CB -0.839 41.233 42.059 0.022 0.000 0.904 51 L HN 0.312 nan 8.230 nan 0.000 0.435 52 D N -0.987 119.390 120.400 -0.039 0.000 2.144 52 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 52 D C 2.283 178.586 176.300 0.006 0.000 0.984 52 D CA 1.497 55.505 54.000 0.013 0.000 0.834 52 D CB 0.007 40.839 40.800 0.055 0.000 0.955 52 D HN 0.289 nan 8.370 nan 0.000 0.465 53 V N 1.774 121.621 119.914 -0.111 0.000 2.307 53 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 53 V C 2.397 178.426 176.094 -0.109 0.000 1.045 53 V CA 1.405 63.627 62.300 -0.130 0.000 1.024 53 V CB -0.345 31.256 31.823 -0.370 0.000 0.651 53 V HN 0.279 nan 8.190 nan 0.000 0.449 54 I N -2.422 118.080 120.570 -0.114 0.000 3.968 54 I HA 0.092 4.262 4.170 -0.000 0.000 0.328 54 I C 2.162 178.267 176.117 -0.019 0.000 1.290 54 I CA 0.712 61.965 61.300 -0.078 0.000 1.163 54 I CB -0.253 37.699 38.000 -0.081 0.000 1.024 54 I HN 0.235 nan 8.210 nan 0.000 0.413 55 Q N 1.572 121.374 119.800 0.004 0.000 2.096 55 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 55 Q C 2.295 178.312 176.000 0.029 0.000 0.982 55 Q CA 2.356 58.167 55.803 0.014 0.000 0.850 55 Q CB -0.047 28.702 28.738 0.018 0.000 0.901 55 Q HN 0.633 nan 8.270 nan 0.000 0.422 56 S N -0.936 114.810 115.700 0.077 0.000 2.382 56 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 56 S C 1.767 176.431 174.600 0.107 0.000 1.027 56 S CA 1.388 59.658 58.200 0.116 0.000 0.991 56 S CB -0.462 62.899 63.200 0.268 0.000 0.823 56 S HN 0.621 nan 8.310 nan 0.000 0.469 57 G N 0.122 108.965 108.800 0.073 0.000 2.511 57 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 57 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 57 G C 1.379 176.280 174.900 0.002 0.000 1.133 57 G CA 0.734 45.857 45.100 0.039 0.000 0.792 57 G HN 0.462 nan 8.290 nan 0.000 0.539 58 V N 0.675 120.582 119.914 -0.013 0.000 2.379 58 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 58 V C 2.636 178.711 176.094 -0.032 0.000 1.044 58 V CA 1.617 63.897 62.300 -0.033 0.000 1.036 58 V CB -0.051 31.753 31.823 -0.031 0.000 0.664 58 V HN 0.265 nan 8.190 nan 0.000 0.453 59 E N 0.166 120.350 120.200 -0.026 0.000 2.216 59 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 59 E C 0.495 177.055 176.600 -0.067 0.000 0.988 59 E CA 0.380 56.751 56.400 -0.048 0.000 0.834 59 E CB -0.131 29.536 29.700 -0.055 0.000 0.772 59 E HN 0.560 nan 8.360 nan 0.000 0.479 60 N N 1.237 119.913 118.700 -0.041 0.000 2.800 60 N HA 0.177 4.917 4.740 -0.000 0.000 0.240 60 N C 0.799 176.339 175.510 0.049 0.000 1.096 60 N CA -0.036 52.989 53.050 -0.041 0.000 0.877 60 N CB 1.414 39.838 38.487 -0.106 0.000 1.138 60 N HN 0.021 nan 8.380 nan 0.000 0.509 61 L N 0.445 121.674 121.223 0.010 0.000 2.275 61 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 61 L C 1.631 178.529 176.870 0.046 0.000 1.119 61 L CA 0.973 55.820 54.840 0.011 0.000 0.790 61 L CB -0.140 41.907 42.059 -0.020 0.000 0.919 61 L HN 0.374 nan 8.230 nan 0.000 0.443 62 D N -1.317 119.137 120.400 0.090 0.000 2.352 62 D HA -0.054 4.586 4.640 -0.000 0.000 0.232 62 D C 0.644 177.050 176.300 0.176 0.000 1.055 62 D CA 0.039 54.114 54.000 0.126 0.000 0.891 62 D CB -0.198 40.689 40.800 0.144 0.000 0.897 62 D HN 0.043 nan 8.370 nan 0.000 0.529 63 S N -0.004 115.813 115.700 0.195 0.000 2.560 63 S HA 0.350 4.820 4.470 -0.000 0.000 0.284 63 S C 1.596 176.200 174.600 0.007 0.000 1.327 63 S CA -0.100 58.158 58.200 0.097 0.000 1.055 63 S CB 1.502 64.763 63.200 0.102 0.000 0.868 63 S HN 0.441 nan 8.310 nan 0.000 0.506 64 G N 1.717 110.489 108.800 -0.046 0.000 2.394 64 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.215 64 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.215 64 G C 0.927 175.795 174.900 -0.053 0.000 1.165 64 G CA 0.692 45.771 45.100 -0.035 0.000 0.784 64 G HN 0.526 nan 8.290 nan 0.000 0.535 65 V N -0.586 119.253 119.914 -0.125 0.000 3.050 65 V HA 0.557 4.677 4.120 -0.000 0.000 0.223 65 V C 2.132 178.127 176.094 -0.164 0.000 1.162 65 V CA 1.196 63.400 62.300 -0.160 0.000 1.247 65 V CB -0.369 31.277 31.823 -0.293 0.000 1.125 65 V HN 0.817 nan 8.190 nan 0.000 0.508 66 G N 1.158 109.820 108.800 -0.229 0.000 2.179 66 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 66 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 66 G C 0.019 174.798 174.900 -0.202 0.000 0.990 66 G CA 0.157 45.169 45.100 -0.147 0.000 0.646 66 G HN 0.860 nan 8.290 nan 0.000 0.517 67 I N -3.059 117.280 120.570 -0.385 0.000 2.934 67 I HA 0.935 5.104 4.170 -0.000 0.000 0.306 67 I C -0.758 175.010 176.117 -0.582 0.000 1.110 67 I CA -1.890 59.183 61.300 -0.379 0.000 1.019 67 I CB 1.921 39.646 38.000 -0.458 0.000 1.227 67 I HN -0.081 nan 8.210 nan 0.000 0.434 68 Y N 2.184 122.324 120.300 -0.267 0.000 2.588 68 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 68 Y C -0.137 175.680 175.900 -0.138 0.000 1.065 68 Y CA -1.013 56.826 58.100 -0.435 0.000 1.038 68 Y CB 2.284 40.171 38.460 -0.955 0.000 1.297 68 Y HN 0.794 nan 8.280 nan 0.000 0.467 69 A N 2.771 125.526 122.820 -0.108 0.000 2.260 69 A HA 0.490 4.810 4.320 -0.000 0.000 0.312 69 A C -2.300 175.484 177.584 0.333 0.000 1.321 69 A CA -1.527 50.444 52.037 -0.110 0.000 0.928 69 A CB 0.361 18.821 19.000 -0.901 0.000 1.158 69 A HN 0.556 nan 8.150 nan 0.000 0.542 70 P HA -0.024 nan 4.420 nan 0.000 0.221 70 P C -0.173 177.425 177.300 0.497 0.000 1.150 70 P CA 1.520 64.892 63.100 0.453 0.000 0.800 70 P CB 0.153 32.029 31.700 0.293 0.000 0.787 71 D N -3.708 116.967 120.400 0.458 0.000 2.626 71 D HA 0.396 5.036 4.640 -0.000 0.000 0.278 71 D C 0.619 177.144 176.300 0.374 0.000 1.211 71 D CA -0.954 53.237 54.000 0.319 0.000 0.903 71 D CB 0.103 40.995 40.800 0.153 0.000 1.408 71 D HN -0.159 nan 8.370 nan 0.000 0.454 72 A N -0.226 122.716 122.820 0.203 0.000 1.930 72 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 72 A C 1.810 179.548 177.584 0.256 0.000 1.175 72 A CA 1.871 54.107 52.037 0.330 0.000 0.627 72 A CB -0.935 18.170 19.000 0.174 0.000 0.815 72 A HN 0.730 nan 8.150 nan 0.000 0.443 73 E N 0.079 120.375 120.200 0.161 0.000 2.204 73 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 73 E C 1.942 178.613 176.600 0.118 0.000 0.990 73 E CA 1.113 57.587 56.400 0.124 0.000 0.821 73 E CB -0.104 29.645 29.700 0.082 0.000 0.750 73 E HN 0.549 nan 8.360 nan 0.000 0.477 74 S N -0.182 115.607 115.700 0.149 0.000 2.402 74 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 74 S C 1.424 176.057 174.600 0.055 0.000 1.030 74 S CA 1.151 59.496 58.200 0.243 0.000 1.003 74 S CB -0.416 62.951 63.200 0.278 0.000 0.813 74 S HN 0.448 nan 8.310 nan 0.000 0.477 75 Y N 1.126 121.307 120.300 -0.198 0.000 2.315 75 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 75 Y C 2.639 178.532 175.900 -0.012 0.000 1.154 75 Y CA 1.124 58.942 58.100 -0.469 0.000 1.229 75 Y CB 0.006 38.171 38.460 -0.491 0.000 0.980 75 Y HN 0.150 nan 8.280 nan 0.000 0.540 76 R N -1.656 118.972 120.500 0.213 0.000 2.142 76 R HA 0.009 4.349 4.340 -0.000 0.000 0.204 76 R C 2.145 178.487 176.300 0.070 0.000 1.059 76 R CA 1.134 57.346 56.100 0.187 0.000 1.055 76 R CB -0.367 30.026 30.300 0.155 0.000 0.976 76 R HN 0.105 nan 8.270 nan 0.000 0.483 77 T N 0.878 115.389 114.554 -0.071 0.000 2.699 77 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 77 T C 0.782 175.182 174.700 -0.501 0.000 1.036 77 T CA 1.436 63.308 62.100 -0.381 0.000 1.147 77 T CB -0.139 68.336 68.868 -0.654 0.000 0.862 77 T HN 0.123 nan 8.240 nan 0.000 0.446 78 F N 0.585 120.680 119.950 0.241 0.000 2.837 78 F HA 0.441 4.967 4.527 -0.000 0.000 0.298 78 F C 1.903 177.925 175.800 0.368 0.000 1.161 78 F CA -0.931 57.234 58.000 0.274 0.000 1.353 78 F CB -0.170 39.011 39.000 0.301 0.000 0.951 78 F HN 0.101 nan 8.300 nan 0.000 0.508 79 G N 1.589 110.612 108.800 0.371 0.000 2.442 79 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 79 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 79 G C -0.677 174.407 174.900 0.305 0.000 1.141 79 G CA 0.767 46.091 45.100 0.374 0.000 0.763 79 G HN 0.240 nan 8.290 nan 0.000 0.554 80 P HA -0.049 nan 4.420 nan 0.000 0.221 80 P C 1.721 179.124 177.300 0.173 0.000 1.145 80 P CA 0.573 63.780 63.100 0.179 0.000 0.795 80 P CB 0.063 31.851 31.700 0.147 0.000 0.775 81 L N -2.873 118.460 121.223 0.183 0.000 2.286 81 L HA 0.222 4.562 4.340 -0.000 0.000 0.203 81 L C 2.040 178.919 176.870 0.015 0.000 1.068 81 L CA 1.240 56.123 54.840 0.072 0.000 0.811 81 L CB -1.065 40.983 42.059 -0.018 0.000 0.989 81 L HN -0.193 nan 8.230 nan 0.000 0.467 82 F N 0.543 120.571 119.950 0.130 0.000 2.134 82 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 82 F C 2.237 178.110 175.800 0.121 0.000 1.097 82 F CA 1.620 59.685 58.000 0.108 0.000 1.264 82 F CB -0.365 38.734 39.000 0.166 0.000 1.001 82 F HN 0.164 nan 8.300 nan 0.000 0.479 83 D N 0.301 120.914 120.400 0.355 0.000 2.104 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 83 D C -0.406 175.995 176.300 0.168 0.000 0.994 83 D CA 1.646 55.831 54.000 0.308 0.000 0.830 83 D CB -1.898 39.067 40.800 0.276 0.000 0.959 83 D HN 0.212 nan 8.370 nan 0.000 0.452 84 P HA -0.032 nan 4.420 nan 0.000 0.219 84 P C 1.940 178.989 177.300 -0.418 0.000 1.150 84 P CA 0.745 63.741 63.100 -0.174 0.000 0.814 84 P CB 0.118 31.704 31.700 -0.190 0.000 0.787 85 I N -0.549 119.838 120.570 -0.305 0.000 2.252 85 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 85 I C 2.587 178.715 176.117 0.018 0.000 1.102 85 I CA 1.203 62.384 61.300 -0.197 0.000 1.385 85 I CB -0.449 37.495 38.000 -0.094 0.000 1.064 85 I HN -0.183 nan 8.210 nan 0.000 0.414 86 I N 0.757 121.406 120.570 0.131 0.000 2.226 86 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 86 I C 2.215 178.524 176.117 0.321 0.000 1.100 86 I CA 1.764 63.228 61.300 0.273 0.000 1.374 86 I CB -0.385 37.783 38.000 0.281 0.000 1.057 86 I HN 0.292 nan 8.210 nan 0.000 0.413 87 D N 0.753 121.305 120.400 0.253 0.000 2.117 87 D HA -0.267 4.373 4.640 -0.000 0.000 0.197 87 D C 1.909 178.313 176.300 0.174 0.000 0.987 87 D CA 1.462 55.615 54.000 0.255 0.000 0.829 87 D CB -0.005 40.901 40.800 0.177 0.000 0.961 87 D HN 0.192 nan 8.370 nan 0.000 0.460 88 D N -1.104 119.357 120.400 0.101 0.000 2.084 88 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 88 D C 1.949 178.289 176.300 0.066 0.000 0.985 88 D CA 0.902 54.963 54.000 0.102 0.000 0.826 88 D CB -0.613 40.282 40.800 0.158 0.000 0.978 88 D HN 0.346 nan 8.370 nan 0.000 0.456 89 Y N 0.908 121.185 120.300 -0.038 0.000 2.145 89 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 89 Y C 2.092 177.874 175.900 -0.197 0.000 1.145 89 Y CA 1.919 59.922 58.100 -0.163 0.000 1.148 89 Y CB -0.359 37.914 38.460 -0.311 0.000 0.981 89 Y HN 0.194 nan 8.280 nan 0.000 0.507 90 H N -0.265 118.838 119.070 0.055 0.000 2.547 90 H HA 0.198 4.754 4.556 -0.000 0.000 0.274 90 H C 1.482 176.808 175.328 -0.004 0.000 1.024 90 H CA 0.667 56.718 56.048 0.005 0.000 1.155 90 H CB -0.451 29.366 29.762 0.091 0.000 1.344 90 H HN 0.538 nan 8.280 nan 0.000 0.598 91 G N 0.623 109.452 108.800 0.047 0.000 2.246 91 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.273 91 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.273 91 G C 0.558 175.521 174.900 0.106 0.000 1.055 91 G CA 0.533 45.659 45.100 0.043 0.000 0.851 91 G HN 0.870 nan 8.290 nan 0.000 0.500 92 G N -1.686 107.209 108.800 0.158 0.000 3.373 92 G HA2 0.368 4.328 3.960 -0.000 0.000 0.685 92 G HA3 0.368 4.328 3.960 -0.000 0.000 0.685 92 G C -0.737 174.335 174.900 0.287 0.000 1.166 92 G CA 0.027 45.229 45.100 0.170 0.000 1.063 92 G HN 1.779 nan 8.290 nan 0.000 0.481 93 F N 3.553 123.555 119.950 0.086 0.000 3.164 93 F HA 0.479 5.006 4.527 -0.000 0.000 0.375 93 F C 0.366 176.208 175.800 0.069 0.000 1.257 93 F CA -1.000 57.051 58.000 0.084 0.000 1.171 93 F CB 0.956 40.033 39.000 0.129 0.000 1.588 93 F HN 0.463 nan 8.300 nan 0.000 0.604 94 K N 4.424 124.666 120.400 -0.263 0.000 2.230 94 K HA 0.206 4.526 4.320 -0.000 0.000 0.253 94 K C 0.967 177.409 176.600 -0.263 0.000 1.008 94 K CA -0.703 55.468 56.287 -0.194 0.000 0.910 94 K CB 0.744 33.142 32.500 -0.171 0.000 0.994 94 K HN 0.511 nan 8.250 nan 0.000 0.495 95 L N 1.406 122.558 121.223 -0.118 0.000 2.191 95 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 95 L C 2.131 178.902 176.870 -0.164 0.000 1.103 95 L CA 1.907 56.691 54.840 -0.094 0.000 0.769 95 L CB -1.609 40.435 42.059 -0.025 0.000 0.908 95 L HN 0.862 nan 8.230 nan 0.000 0.438 96 T N -5.084 109.360 114.554 -0.184 0.000 3.107 96 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 96 T C 0.625 175.173 174.700 -0.254 0.000 1.096 96 T CA -0.450 61.544 62.100 -0.177 0.000 1.012 96 T CB 0.095 68.889 68.868 -0.123 0.000 0.977 96 T HN 0.025 nan 8.240 nan 0.000 0.527 97 D N 1.894 122.035 120.400 -0.432 0.000 2.313 97 D HA 0.457 5.097 4.640 -0.000 0.000 0.247 97 D C -0.054 175.934 176.300 -0.520 0.000 1.094 97 D CA -0.046 53.623 54.000 -0.552 0.000 0.925 97 D CB 1.066 41.298 40.800 -0.946 0.000 1.188 97 D HN 0.323 nan 8.370 nan 0.000 0.430 98 K N 0.362 120.621 120.400 -0.234 0.000 2.422 98 K HA 0.188 4.508 4.320 -0.000 0.000 0.251 98 K C -0.285 176.407 176.600 0.154 0.000 0.933 98 K CA -0.778 55.500 56.287 -0.015 0.000 0.798 98 K CB 2.500 34.965 32.500 -0.058 0.000 1.238 98 K HN 0.463 nan 8.250 nan 0.000 0.428 99 H N 4.224 123.404 119.070 0.184 0.000 2.928 99 H HA 0.075 4.631 4.556 -0.000 0.000 0.338 99 H C -2.065 173.296 175.328 0.056 0.000 1.047 99 H CA -0.816 55.306 56.048 0.123 0.000 1.435 99 H CB 0.815 30.567 29.762 -0.016 0.000 1.428 99 H HN 0.353 nan 8.280 nan 0.000 0.590 100 P HA 0.149 nan 4.420 nan 0.000 0.272 100 P C -2.719 174.448 177.300 -0.222 0.000 1.240 100 P CA -1.400 61.517 63.100 -0.305 0.000 0.791 100 P CB -0.227 31.319 31.700 -0.257 0.000 0.978 101 P HA 0.042 nan 4.420 nan 0.000 0.267 101 P C 0.176 177.452 177.300 -0.041 0.000 1.200 101 P CA 0.121 63.198 63.100 -0.039 0.000 0.772 101 P CB 0.211 31.886 31.700 -0.041 0.000 0.855 102 K N 2.776 123.166 120.400 -0.018 0.000 2.484 102 K HA -0.007 4.312 4.320 -0.000 0.000 0.280 102 K C -0.292 176.219 176.600 -0.150 0.000 1.013 102 K CA 0.610 56.849 56.287 -0.080 0.000 1.029 102 K CB -0.094 32.346 32.500 -0.101 0.000 0.902 102 K HN 0.424 nan 8.250 nan 0.000 0.481 103 E N 4.745 124.847 120.200 -0.164 0.000 2.378 103 E HA 0.158 4.508 4.350 -0.000 0.000 0.282 103 E C -0.485 176.177 176.600 0.104 0.000 0.910 103 E CA -0.250 56.120 56.400 -0.050 0.000 0.816 103 E CB -0.137 29.576 29.700 0.021 0.000 1.359 103 E HN 0.610 nan 8.360 nan 0.000 0.397 104 W N 3.785 125.192 121.300 0.178 0.000 2.467 104 W HA 0.250 4.909 4.660 -0.000 0.000 0.275 104 W C 1.309 178.045 176.519 0.361 0.000 1.239 104 W CA 0.668 58.173 57.345 0.267 0.000 1.266 104 W CB 0.303 29.830 29.460 0.113 0.000 1.112 104 W HN 0.841 nan 8.180 nan 0.000 0.576 105 G N 0.754 109.774 108.800 0.367 0.000 2.757 105 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.638 105 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.638 105 G C -1.220 173.714 174.900 0.057 0.000 1.344 105 G CA -0.495 44.623 45.100 0.030 0.000 0.855 105 G HN 0.013 nan 8.290 nan 0.000 0.537 106 D N 0.058 120.357 120.400 -0.168 0.000 2.374 106 D HA 0.394 5.034 4.640 -0.000 0.000 0.240 106 D C 1.846 178.234 176.300 0.147 0.000 1.229 106 D CA -0.461 53.532 54.000 -0.012 0.000 0.895 106 D CB 0.143 40.897 40.800 -0.077 0.000 1.046 106 D HN 0.414 nan 8.370 nan 0.000 0.498 107 I N 2.919 123.609 120.570 0.200 0.000 2.423 107 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 107 I C 1.433 177.651 176.117 0.168 0.000 1.151 107 I CA 0.639 62.088 61.300 0.249 0.000 1.421 107 I CB -0.196 37.924 38.000 0.201 0.000 1.079 107 I HN 0.297 nan 8.210 nan 0.000 0.431 108 N N 0.025 118.792 118.700 0.112 0.000 2.520 108 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 108 N C 1.706 177.269 175.510 0.088 0.000 1.068 108 N CA 1.496 54.595 53.050 0.082 0.000 0.911 108 N CB -0.453 38.066 38.487 0.053 0.000 0.961 108 N HN 0.479 nan 8.380 nan 0.000 0.446 109 T N -2.201 112.428 114.554 0.124 0.000 3.088 109 T HA 0.139 4.489 4.350 -0.000 0.000 0.259 109 T C 0.731 175.503 174.700 0.120 0.000 1.122 109 T CA -0.080 62.097 62.100 0.128 0.000 1.095 109 T CB -0.208 68.766 68.868 0.177 0.000 0.930 109 T HN 0.021 nan 8.240 nan 0.000 0.508 110 L N 2.869 124.162 121.223 0.117 0.000 2.483 110 L HA 0.337 4.676 4.340 -0.000 0.000 0.276 110 L C 0.549 177.439 176.870 0.034 0.000 1.213 110 L CA -0.818 54.055 54.840 0.054 0.000 0.843 110 L CB 0.529 42.613 42.059 0.042 0.000 1.107 110 L HN 0.169 nan 8.230 nan 0.000 0.487 111 V N -1.620 118.298 119.914 0.007 0.000 2.481 111 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 111 V C 0.255 176.351 176.094 0.004 0.000 1.042 111 V CA -0.728 61.575 62.300 0.005 0.000 0.928 111 V CB 1.113 32.929 31.823 -0.010 0.000 0.986 111 V HN 0.835 nan 8.190 nan 0.000 0.462 112 D N 3.958 124.365 120.400 0.012 0.000 2.434 112 D HA 0.364 5.004 4.640 -0.000 0.000 0.252 112 D C 0.789 177.097 176.300 0.014 0.000 1.185 112 D CA 0.195 54.204 54.000 0.016 0.000 0.886 112 D CB 0.561 nan 40.800 nan 0.000 1.148 112 D HN 0.755 nan 8.370 nan 0.000 0.483 113 L N 0.933 122.166 121.223 0.017 0.000 1.882 113 L HA 0.046 4.386 4.340 -0.000 0.000 0.222 113 L C 1.438 178.332 176.870 0.040 0.000 1.095 113 L CA 0.929 55.779 54.840 0.017 0.000 0.794 113 L CB -0.082 41.988 42.059 0.018 0.000 0.886 113 L HN 0.571 nan 8.230 nan 0.000 0.429 114 D N 0.051 120.496 120.400 0.075 0.000 2.540 114 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 114 D C -1.460 174.892 176.300 0.088 0.000 1.159 114 D CA -2.057 52.025 54.000 0.135 0.000 0.974 114 D CB 0.584 41.505 40.800 0.201 0.000 0.996 114 D HN 0.041 nan 8.370 nan 0.000 0.512 115 P HA -0.129 nan 4.420 nan 0.000 0.218 115 P C 1.041 178.359 177.300 0.029 0.000 1.148 115 P CA 0.644 63.768 63.100 0.041 0.000 0.822 115 P CB 0.249 31.970 31.700 0.034 0.000 0.784 116 A N -0.347 122.491 122.820 0.029 0.000 2.167 116 A HA 0.350 4.670 4.320 -0.000 0.000 0.214 116 A C 1.672 179.239 177.584 -0.028 0.000 1.151 116 A CA 0.885 52.920 52.037 -0.003 0.000 0.735 116 A CB -1.321 17.670 19.000 -0.016 0.000 0.802 116 A HN 0.287 nan 8.150 nan 0.000 0.467 117 G N -0.880 107.912 108.800 -0.012 0.000 2.198 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 117 G C 0.549 175.383 174.900 -0.111 0.000 1.042 117 G CA 0.545 45.629 45.100 -0.027 0.000 0.791 117 G HN 0.418 nan 8.290 nan 0.000 0.502 118 Q N -1.501 118.151 119.800 -0.246 0.000 2.398 118 Q HA 0.289 4.628 4.340 -0.000 0.000 0.204 118 Q C 1.859 177.419 176.000 -0.735 0.000 0.932 118 Q CA 1.144 56.601 55.803 -0.577 0.000 0.916 118 Q CB 0.027 28.212 28.738 -0.922 0.000 1.024 118 Q HN 0.736 nan 8.270 nan 0.000 0.504 119 F N -0.911 119.049 119.950 0.016 0.000 2.531 119 F HA 0.226 4.753 4.527 -0.000 0.000 0.273 119 F C 0.818 176.635 175.800 0.029 0.000 0.960 119 F CA -0.480 57.533 58.000 0.022 0.000 1.207 119 F CB 0.565 39.575 39.000 0.016 0.000 1.012 119 F HN -0.170 nan 8.300 nan 0.000 0.738 120 I N 2.234 122.929 120.570 0.207 0.000 2.416 120 I HA 0.089 4.258 4.170 -0.000 0.000 0.288 120 I C 0.673 176.845 176.117 0.090 0.000 1.051 120 I CA 0.069 61.450 61.300 0.136 0.000 1.375 120 I CB 1.122 39.189 38.000 0.112 0.000 1.407 120 I HN 0.153 nan 8.210 nan 0.000 0.516 121 I N 4.114 124.740 120.570 0.094 0.000 2.628 121 I HA -0.035 4.135 4.170 -0.000 0.000 0.255 121 I C 0.850 177.000 176.117 0.055 0.000 1.119 121 I CA 0.831 62.176 61.300 0.076 0.000 1.448 121 I CB 0.020 38.078 38.000 0.097 0.000 1.133 121 I HN 0.739 nan 8.210 nan 0.000 0.438 122 S N -1.935 113.792 115.700 0.044 0.000 2.567 122 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 122 S C -0.607 173.972 174.600 -0.035 0.000 1.152 122 S CA -0.803 57.390 58.200 -0.012 0.000 0.835 122 S CB 1.695 64.850 63.200 -0.076 0.000 1.115 122 S HN -0.062 nan 8.310 nan 0.000 0.459 123 T N 1.366 115.902 114.554 -0.030 0.000 2.893 123 T HA 0.801 5.151 4.350 -0.000 0.000 0.293 123 T C -0.868 173.821 174.700 -0.018 0.000 1.027 123 T CA -0.701 61.390 62.100 -0.016 0.000 0.988 123 T CB 1.671 70.549 68.868 0.016 0.000 1.043 123 T HN 0.818 nan 8.240 nan 0.000 0.461 124 R N 1.537 122.027 120.500 -0.016 0.000 2.626 124 R HA 0.716 5.056 4.340 -0.000 0.000 0.274 124 R C -2.237 174.078 176.300 0.024 0.000 1.031 124 R CA -0.571 55.528 56.100 -0.002 0.000 0.898 124 R CB 1.555 31.826 30.300 -0.048 0.000 1.222 124 R HN 0.483 nan 8.270 nan 0.000 0.455 125 V N 4.095 124.040 119.914 0.051 0.000 2.638 125 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 125 V C -0.988 175.140 176.094 0.057 0.000 1.052 125 V CA -0.891 61.456 62.300 0.079 0.000 0.885 125 V CB 1.720 33.642 31.823 0.163 0.000 0.999 125 V HN 0.899 nan 8.190 nan 0.000 0.424 126 R N 2.816 123.338 120.500 0.036 0.000 2.854 126 R HA 0.931 5.271 4.340 -0.000 0.000 0.271 126 R C -1.239 175.081 176.300 0.033 0.000 0.994 126 R CA -0.409 55.687 56.100 -0.006 0.000 0.945 126 R CB 1.245 31.475 30.300 -0.117 0.000 1.194 126 R HN 0.543 nan 8.270 nan 0.000 0.476 127 C N 0.066 119.374 119.300 0.014 0.000 2.971 127 C HA 0.978 5.437 4.460 -0.000 0.000 0.310 127 C C 0.075 175.037 174.990 -0.047 0.000 1.285 127 C CA -0.348 58.676 59.018 0.010 0.000 1.593 127 C CB 2.227 29.985 27.740 0.031 0.000 2.076 127 C HN 0.994 nan 8.230 nan 0.000 0.472 128 G N 1.130 109.890 108.800 -0.066 0.000 2.482 128 G HA2 0.802 4.762 3.960 -0.000 0.000 0.317 128 G HA3 0.802 4.762 3.960 -0.000 0.000 0.317 128 G C -1.448 173.341 174.900 -0.185 0.000 1.241 128 G CA -0.303 44.751 45.100 -0.076 0.000 0.967 128 G HN 0.587 nan 8.290 nan 0.000 0.482 129 R N 0.128 120.480 120.500 -0.246 0.000 2.698 129 R HA 0.614 4.954 4.340 -0.000 0.000 0.275 129 R C -1.129 175.056 176.300 -0.192 0.000 1.001 129 R CA -0.761 55.073 56.100 -0.444 0.000 0.896 129 R CB 2.137 31.649 30.300 -1.314 0.000 1.218 129 R HN 0.515 nan 8.270 nan 0.000 0.462 130 S N 1.955 117.645 115.700 -0.017 0.000 2.472 130 S HA 0.516 4.986 4.470 -0.000 0.000 0.303 130 S C 0.060 174.948 174.600 0.481 0.000 1.099 130 S CA -0.766 57.504 58.200 0.116 0.000 1.077 130 S CB 1.359 64.607 63.200 0.079 0.000 1.031 130 S HN 0.304 nan 8.310 nan 0.000 0.487 131 L N 2.899 124.579 121.223 0.762 0.000 2.360 131 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 131 L C 0.742 177.891 176.870 0.465 0.000 1.121 131 L CA -0.343 54.856 54.840 0.597 0.000 0.845 131 L CB 0.369 42.665 42.059 0.395 0.000 1.143 131 L HN 0.653 nan 8.230 nan 0.000 0.452 132 Q N 2.294 122.295 119.800 0.334 0.000 2.300 132 Q HA 0.282 4.622 4.340 -0.000 0.000 0.280 132 Q C 0.981 177.050 176.000 0.115 0.000 1.033 132 Q CA 1.049 56.968 55.803 0.193 0.000 0.903 132 Q CB 0.626 29.448 28.738 0.141 0.000 1.195 132 Q HN 0.847 nan 8.270 nan 0.000 0.386 133 G N 2.633 111.425 108.800 -0.013 0.000 2.176 133 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 133 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 133 G C -0.865 173.714 174.900 -0.535 0.000 0.986 133 G CA -0.016 44.930 45.100 -0.257 0.000 0.643 133 G HN 0.579 nan 8.290 nan 0.000 0.522 134 Y N 0.966 121.245 120.300 -0.035 0.000 2.457 134 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 134 Y C -1.887 173.963 175.900 -0.083 0.000 0.994 134 Y CA -1.863 56.186 58.100 -0.086 0.000 1.031 134 Y CB 2.378 40.718 38.460 -0.199 0.000 1.246 134 Y HN 0.039 nan 8.280 nan 0.000 0.449 135 P HA 0.299 nan 4.420 nan 0.000 0.302 135 P C -0.770 176.498 177.300 -0.054 0.000 1.307 135 P CA -0.262 62.761 63.100 -0.128 0.000 0.754 135 P CB 1.210 32.891 31.700 -0.033 0.000 1.298 136 F N -0.763 119.277 119.950 0.150 0.000 2.368 136 F HA 0.195 4.722 4.527 -0.000 0.000 0.308 136 F C 2.402 178.116 175.800 -0.144 0.000 1.198 136 F CA -0.533 57.484 58.000 0.029 0.000 1.130 136 F CB -0.371 38.652 39.000 0.038 0.000 1.300 136 F HN 0.217 nan 8.300 nan 0.000 0.537 137 N N 1.196 119.769 118.700 -0.212 0.000 2.112 137 N HA -0.209 4.531 4.740 -0.000 0.000 0.200 137 N C -0.819 174.655 175.510 -0.059 0.000 1.011 137 N CA 2.060 54.980 53.050 -0.217 0.000 0.891 137 N CB -1.726 36.503 38.487 -0.430 0.000 1.060 137 N HN 0.343 nan 8.380 nan 0.000 0.478 138 P HA 0.030 nan 4.420 nan 0.000 0.225 138 P C 0.656 178.015 177.300 0.098 0.000 1.148 138 P CA 0.862 64.006 63.100 0.074 0.000 0.779 138 P CB 0.039 31.827 31.700 0.147 0.000 0.780 139 C N -1.725 117.629 119.300 0.090 0.000 2.974 139 C HA 0.302 4.762 4.460 -0.000 0.000 0.282 139 C C 0.882 175.905 174.990 0.055 0.000 1.292 139 C CA -0.500 58.569 59.018 0.086 0.000 1.710 139 C CB -1.496 26.299 27.740 0.092 0.000 2.036 139 C HN 0.111 nan 8.230 nan 0.000 0.629 140 L N 1.659 122.893 121.223 0.018 0.000 2.357 140 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 140 L C 0.857 177.804 176.870 0.128 0.000 1.080 140 L CA 0.198 54.998 54.840 -0.067 0.000 0.803 140 L CB 1.243 42.996 42.059 -0.510 0.000 1.174 140 L HN 0.245 nan 8.230 nan 0.000 0.443 141 T N -1.446 113.155 114.554 0.077 0.000 2.902 141 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 141 T C 1.058 175.760 174.700 0.005 0.000 0.992 141 T CA -0.187 61.965 62.100 0.086 0.000 1.015 141 T CB 1.721 70.592 68.868 0.004 0.000 1.044 141 T HN 0.619 nan 8.240 nan 0.000 0.520 142 A N 0.298 122.860 122.820 -0.430 0.000 1.940 142 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 142 A C 2.242 179.769 177.584 -0.094 0.000 1.176 142 A CA 1.927 53.715 52.037 -0.415 0.000 0.631 142 A CB -1.127 17.403 19.000 -0.783 0.000 0.814 142 A HN 0.938 nan 8.150 nan 0.000 0.446 143 E N 0.203 120.343 120.200 -0.101 0.000 2.077 143 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 143 E C 2.150 178.746 176.600 -0.006 0.000 0.989 143 E CA 1.867 58.242 56.400 -0.041 0.000 0.800 143 E CB -0.375 29.304 29.700 -0.036 0.000 0.746 143 E HN 0.729 nan 8.360 nan 0.000 0.452 144 Q N -1.179 118.618 119.800 -0.005 0.000 2.084 144 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 144 Q C 2.118 178.053 176.000 -0.108 0.000 0.978 144 Q CA 1.618 57.413 55.803 -0.013 0.000 0.844 144 Q CB -0.330 28.403 28.738 -0.009 0.000 0.898 144 Q HN 0.444 nan 8.270 nan 0.000 0.426 145 Y N 1.622 121.872 120.300 -0.083 0.000 2.151 145 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 145 Y C 2.468 178.298 175.900 -0.116 0.000 1.166 145 Y CA 1.763 59.802 58.100 -0.102 0.000 1.163 145 Y CB -0.063 38.377 38.460 -0.033 0.000 0.974 145 Y HN 0.152 nan 8.280 nan 0.000 0.511 146 K N 0.130 120.574 120.400 0.073 0.000 2.103 146 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 146 K C 1.545 178.125 176.600 -0.032 0.000 1.052 146 K CA 1.758 58.053 56.287 0.013 0.000 0.945 146 K CB -0.411 32.091 32.500 0.004 0.000 0.722 146 K HN 0.350 nan 8.250 nan 0.000 0.443 147 E N 1.072 121.246 120.200 -0.044 0.000 2.077 147 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 147 E C 2.130 178.648 176.600 -0.138 0.000 0.989 147 E CA 1.678 58.046 56.400 -0.053 0.000 0.800 147 E CB -0.230 29.477 29.700 0.011 0.000 0.746 147 E HN 0.334 nan 8.360 nan 0.000 0.452 148 M N 0.573 120.008 119.600 -0.275 0.000 2.117 148 M HA -0.173 4.306 4.480 -0.000 0.000 0.262 148 M C 2.407 178.574 176.300 -0.221 0.000 1.065 148 M CA 1.342 56.400 55.300 -0.403 0.000 1.114 148 M CB -0.151 32.081 32.600 -0.615 0.000 1.361 148 M HN 0.067 nan 8.290 nan 0.000 0.408 149 E N 0.470 120.584 120.200 -0.143 0.000 2.077 149 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 149 E C 2.060 178.547 176.600 -0.187 0.000 0.989 149 E CA 1.092 57.412 56.400 -0.132 0.000 0.800 149 E CB 0.056 29.734 29.700 -0.038 0.000 0.746 149 E HN 0.326 nan 8.360 nan 0.000 0.452 150 E N 1.000 121.123 120.200 -0.127 0.000 2.106 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 150 E C 1.884 178.411 176.600 -0.121 0.000 0.984 150 E CA 0.988 57.321 56.400 -0.113 0.000 0.806 150 E CB 0.072 29.734 29.700 -0.063 0.000 0.750 150 E HN 0.231 nan 8.360 nan 0.000 0.458 151 K N 0.014 120.345 120.400 -0.114 0.000 2.026 151 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 151 K C 2.268 178.801 176.600 -0.110 0.000 1.048 151 K CA 1.412 57.643 56.287 -0.094 0.000 0.929 151 K CB -0.117 32.333 32.500 -0.083 0.000 0.713 151 K HN 0.005 nan 8.250 nan 0.000 0.439 152 V N 1.700 121.532 119.914 -0.137 0.000 2.307 152 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 152 V C 2.503 178.470 176.094 -0.213 0.000 1.045 152 V CA 2.201 64.421 62.300 -0.133 0.000 1.024 152 V CB -0.540 31.220 31.823 -0.105 0.000 0.651 152 V HN 0.440 nan 8.190 nan 0.000 0.449 153 S N -0.333 115.173 115.700 -0.324 0.000 2.399 153 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 153 S C 2.020 176.514 174.600 -0.177 0.000 1.022 153 S CA 1.737 59.716 58.200 -0.369 0.000 0.983 153 S CB -0.516 62.315 63.200 -0.614 0.000 0.803 153 S HN 0.497 nan 8.310 nan 0.000 0.480 154 S N 1.507 117.124 115.700 -0.138 0.000 2.368 154 S HA -0.048 4.421 4.470 -0.000 0.000 0.224 154 S C 2.087 176.640 174.600 -0.079 0.000 1.029 154 S CA 1.546 59.696 58.200 -0.082 0.000 0.988 154 S CB -0.864 62.297 63.200 -0.066 0.000 0.838 154 S HN 0.709 nan 8.310 nan 0.000 0.462 155 T N 2.940 117.436 114.554 -0.098 0.000 2.746 155 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 155 T C 1.688 176.316 174.700 -0.120 0.000 1.039 155 T CA 0.919 62.964 62.100 -0.090 0.000 1.142 155 T CB -0.396 68.422 68.868 -0.083 0.000 0.866 155 T HN 0.255 nan 8.240 nan 0.000 0.444 156 L N 1.779 122.874 121.223 -0.213 0.000 2.275 156 L HA -0.057 4.282 4.340 -0.000 0.000 0.215 156 L C 2.735 179.497 176.870 -0.179 0.000 1.119 156 L CA 1.072 55.664 54.840 -0.413 0.000 0.790 156 L CB -0.714 40.765 42.059 -0.966 0.000 0.919 156 L HN 0.375 nan 8.230 nan 0.000 0.443 157 S N -0.997 114.684 115.700 -0.031 0.000 2.507 157 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 157 S C 1.927 176.565 174.600 0.062 0.000 0.988 157 S CA 0.924 59.173 58.200 0.081 0.000 0.944 157 S CB -0.340 62.889 63.200 0.048 0.000 0.762 157 S HN 0.523 nan 8.310 nan 0.000 0.526 158 S N 0.603 116.313 115.700 0.017 0.000 2.575 158 S HA 0.335 4.805 4.470 -0.000 0.000 0.215 158 S C 0.678 175.298 174.600 0.033 0.000 0.966 158 S CA -0.550 57.660 58.200 0.018 0.000 0.911 158 S CB -0.475 62.721 63.200 -0.006 0.000 0.780 158 S HN 0.297 nan 8.310 nan 0.000 0.514 159 M N 2.768 122.405 119.600 0.061 0.000 2.245 159 M HA 0.387 4.866 4.480 -0.000 0.000 0.344 159 M C 0.252 176.616 176.300 0.106 0.000 1.170 159 M CA 0.564 55.918 55.300 0.089 0.000 1.135 159 M CB -0.258 32.459 32.600 0.194 0.000 1.574 159 M HN 0.365 nan 8.290 nan 0.000 0.452 160 E N 0.715 120.950 120.200 0.058 0.000 2.339 160 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 160 E C -0.340 176.280 176.600 0.034 0.000 0.934 160 E CA -0.951 55.477 56.400 0.047 0.000 0.802 160 E CB 1.372 31.084 29.700 0.021 0.000 1.275 160 E HN 0.597 nan 8.360 nan 0.000 0.427 161 D N 0.885 121.304 120.400 0.032 0.000 3.771 161 D HA -0.349 4.291 4.640 -0.000 0.000 0.145 161 D C 1.161 177.480 176.300 0.033 0.000 0.892 161 D CA 1.796 55.809 54.000 0.022 0.000 1.080 161 D CB -0.503 40.297 40.800 0.001 0.000 0.498 161 D HN 0.756 nan 8.370 nan 0.000 0.499 162 E N 0.680 120.887 120.200 0.012 0.000 2.153 162 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 162 E C 2.204 178.845 176.600 0.069 0.000 0.988 162 E CA 0.848 57.264 56.400 0.026 0.000 0.811 162 E CB -0.179 29.518 29.700 -0.004 0.000 0.746 162 E HN 0.372 nan 8.360 nan 0.000 0.466 163 L N 0.640 121.885 121.223 0.036 0.000 2.558 163 L HA 0.090 4.429 4.340 -0.000 0.000 0.225 163 L C 1.256 178.349 176.870 0.371 0.000 1.128 163 L CA -0.003 54.908 54.840 0.118 0.000 0.868 163 L CB -0.228 41.693 42.059 -0.230 0.000 1.006 163 L HN -0.048 nan 8.230 nan 0.000 0.454 164 K N 1.295 121.836 120.400 0.235 0.000 2.489 164 K HA 0.302 4.622 4.320 -0.000 0.000 0.278 164 K C 0.191 176.927 176.600 0.226 0.000 1.000 164 K CA 0.555 56.994 56.287 0.253 0.000 1.012 164 K CB 0.582 33.162 32.500 0.133 0.000 0.903 164 K HN 0.124 nan 8.250 nan 0.000 0.485 165 G N 1.487 110.410 108.800 0.205 0.000 2.650 165 G HA2 0.388 4.348 3.960 -0.000 0.000 0.310 165 G HA3 0.388 4.348 3.960 -0.000 0.000 0.310 165 G C -1.446 173.210 174.900 -0.407 0.000 1.270 165 G CA -0.598 44.313 45.100 -0.315 0.000 0.810 165 G HN 0.519 nan 8.290 nan 0.000 0.493 166 T N -0.284 113.817 114.554 -0.756 0.000 2.900 166 T HA 0.516 4.866 4.350 -0.000 0.000 0.295 166 T C -1.717 172.572 174.700 -0.685 0.000 1.044 166 T CA -0.220 61.532 62.100 -0.581 0.000 0.995 166 T CB 1.873 70.345 68.868 -0.660 0.000 1.072 166 T HN 0.490 nan 8.240 nan 0.000 0.473 167 Y N 2.267 122.293 120.300 -0.455 0.000 2.320 167 Y HA 0.529 5.078 4.550 -0.000 0.000 0.334 167 Y C -1.462 174.149 175.900 -0.481 0.000 1.055 167 Y CA -1.386 56.573 58.100 -0.235 0.000 1.143 167 Y CB 0.564 39.046 38.460 0.038 0.000 1.193 167 Y HN 0.605 nan 8.280 nan 0.000 0.477 168 Y N 7.235 127.037 120.300 -0.830 0.000 2.447 168 Y HA 0.399 4.949 4.550 0.000 0.000 0.325 168 Y C -2.337 173.062 175.900 -0.835 0.000 0.976 168 Y CA -2.870 54.845 58.100 -0.642 0.000 1.280 168 Y CB 0.890 39.126 38.460 -0.372 0.000 1.104 168 Y HN 0.569 nan 8.280 nan 0.000 0.486 169 P HA -0.052 nan 4.420 nan 0.000 0.268 169 P C 0.801 177.993 177.300 -0.179 0.000 1.205 169 P CA -0.145 62.754 63.100 -0.335 0.000 0.771 169 P CB 1.068 32.709 31.700 -0.098 0.000 0.858 170 L N 2.977 124.115 121.223 -0.142 0.000 2.131 170 L HA -0.052 4.287 4.340 -0.000 0.000 0.210 170 L C 0.961 177.769 176.870 -0.103 0.000 1.092 170 L CA 2.026 56.780 54.840 -0.143 0.000 0.759 170 L CB -1.021 40.923 42.059 -0.192 0.000 0.903 170 L HN 0.294 nan 8.230 nan 0.000 0.435 171 T N -1.141 113.358 114.554 -0.092 0.000 2.899 171 T HA 0.444 4.793 4.350 -0.000 0.000 0.295 171 T C 0.969 175.642 174.700 -0.045 0.000 1.033 171 T CA 0.512 62.581 62.100 -0.052 0.000 1.084 171 T CB 0.936 69.779 68.868 -0.041 0.000 0.979 171 T HN 0.648 nan 8.240 nan 0.000 0.532 172 G N 2.492 111.275 108.800 -0.028 0.000 2.308 172 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 172 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 172 G C 0.254 175.140 174.900 -0.024 0.000 1.032 172 G CA -0.166 44.919 45.100 -0.025 0.000 0.623 172 G HN 0.640 nan 8.290 nan 0.000 0.506 173 M N 2.768 122.347 119.600 -0.036 0.000 2.146 173 M HA 0.481 4.961 4.480 -0.000 0.000 0.357 173 M C 1.126 177.409 176.300 -0.028 0.000 1.261 173 M CA -0.000 55.276 55.300 -0.040 0.000 1.106 173 M CB 1.490 34.050 32.600 -0.066 0.000 1.612 173 M HN 0.531 nan 8.290 nan 0.000 0.470 174 S N 2.333 118.018 115.700 -0.026 0.000 2.600 174 S HA 0.202 4.671 4.470 -0.000 0.000 0.265 174 S C 0.962 175.549 174.600 -0.021 0.000 1.325 174 S CA -0.576 57.613 58.200 -0.019 0.000 1.002 174 S CB 1.105 64.294 63.200 -0.018 0.000 0.921 174 S HN 0.632 nan 8.310 nan 0.000 0.554 175 K N 1.392 121.784 120.400 -0.014 0.000 2.074 175 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 175 K C 2.304 178.890 176.600 -0.024 0.000 1.048 175 K CA 1.938 58.216 56.287 -0.015 0.000 0.926 175 K CB -1.304 31.191 32.500 -0.010 0.000 0.713 175 K HN 0.767 nan 8.250 nan 0.000 0.444 176 A N -0.375 122.430 122.820 -0.025 0.000 1.897 176 A HA -0.118 4.201 4.320 -0.000 0.000 0.215 176 A C 2.255 179.815 177.584 -0.040 0.000 1.181 176 A CA 2.075 54.093 52.037 -0.030 0.000 0.620 176 A CB -0.921 18.064 19.000 -0.025 0.000 0.821 176 A HN 0.333 nan 8.150 nan 0.000 0.443 177 T N -0.306 114.222 114.554 -0.044 0.000 2.708 177 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 177 T C 2.114 176.768 174.700 -0.075 0.000 1.037 177 T CA 1.681 63.744 62.100 -0.061 0.000 1.146 177 T CB -0.265 68.566 68.868 -0.060 0.000 0.865 177 T HN 0.669 nan 8.240 nan 0.000 0.435 178 Q N 0.397 120.154 119.800 -0.072 0.000 2.050 178 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 178 Q C 2.425 178.377 176.000 -0.081 0.000 0.980 178 Q CA 1.581 57.330 55.803 -0.090 0.000 0.840 178 Q CB -0.149 28.548 28.738 -0.069 0.000 0.898 178 Q HN 0.385 nan 8.270 nan 0.000 0.424 179 Q N 0.624 120.388 119.800 -0.059 0.000 2.124 179 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 179 Q C 1.895 177.855 176.000 -0.066 0.000 0.977 179 Q CA 2.157 57.926 55.803 -0.056 0.000 0.850 179 Q CB -0.155 28.557 28.738 -0.043 0.000 0.901 179 Q HN 0.519 nan 8.270 nan 0.000 0.429 180 Q N -0.726 119.038 119.800 -0.060 0.000 2.119 180 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 180 Q C 1.911 177.880 176.000 -0.052 0.000 0.972 180 Q CA 1.168 56.936 55.803 -0.058 0.000 0.847 180 Q CB -0.044 28.667 28.738 -0.044 0.000 0.903 180 Q HN 0.483 nan 8.270 nan 0.000 0.433 181 L N 0.166 121.363 121.223 -0.043 0.000 2.141 181 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 181 L C 2.192 179.049 176.870 -0.020 0.000 1.094 181 L CA 0.713 55.561 54.840 0.014 0.000 0.763 181 L CB -0.154 41.883 42.059 -0.037 0.000 0.908 181 L HN 0.307 nan 8.230 nan 0.000 0.437 182 I N -0.628 119.895 120.570 -0.080 0.000 2.277 182 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 182 I C 1.956 177.975 176.117 -0.164 0.000 1.094 182 I CA 0.890 62.139 61.300 -0.085 0.000 1.393 182 I CB -0.320 37.637 38.000 -0.071 0.000 1.078 182 I HN 0.185 nan 8.210 nan 0.000 0.417 183 D N 0.966 121.258 120.400 -0.180 0.000 2.182 183 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 183 D C 1.369 177.334 176.300 -0.559 0.000 0.986 183 D CA 1.241 55.077 54.000 -0.274 0.000 0.847 183 D CB -0.328 40.371 40.800 -0.168 0.000 0.942 183 D HN 0.288 nan 8.370 nan 0.000 0.467 184 D N -0.451 119.678 120.400 -0.452 0.000 2.340 184 D HA -0.040 4.600 4.640 -0.000 0.000 0.220 184 D C 0.227 175.980 176.300 -0.912 0.000 1.039 184 D CA 0.210 53.854 54.000 -0.594 0.000 0.866 184 D CB 0.039 40.687 40.800 -0.252 0.000 0.913 184 D HN 0.321 nan 8.370 nan 0.000 0.523 185 H N -2.328 116.522 119.070 -0.368 0.000 3.132 185 H HA -0.185 4.371 4.556 -0.000 0.000 0.237 185 H C 0.838 176.027 175.328 -0.232 0.000 1.189 185 H CA 0.578 56.463 56.048 -0.272 0.000 1.129 185 H CB -2.052 27.542 29.762 -0.280 0.000 1.225 185 H HN 0.326 nan 8.280 nan 0.000 0.323 186 F N -0.088 119.954 119.950 0.152 0.000 2.274 186 F HA 0.140 4.667 4.527 -0.000 0.000 0.288 186 F C 1.476 177.499 175.800 0.370 0.000 1.069 186 F CA -0.081 58.026 58.000 0.178 0.000 1.343 186 F CB 0.455 39.456 39.000 0.001 0.000 1.089 186 F HN -0.004 nan 8.300 nan 0.000 0.517 187 L N 0.878 122.296 121.223 0.324 0.000 2.322 187 L HA 0.388 4.728 4.340 -0.000 0.000 0.279 187 L C -0.317 176.410 176.870 -0.237 0.000 1.036 187 L CA -1.385 53.439 54.840 -0.027 0.000 0.807 187 L CB 0.458 42.362 42.059 -0.259 0.000 1.226 187 L HN 0.054 nan 8.230 nan 0.000 0.433 188 F N 1.751 121.265 119.950 -0.727 0.000 2.553 188 F HA 0.366 4.893 4.527 -0.000 0.000 0.356 188 F C 0.520 176.189 175.800 -0.218 0.000 1.142 188 F CA -0.766 56.793 58.000 -0.735 0.000 1.322 188 F CB -0.259 37.984 39.000 -1.261 0.000 1.126 188 F HN 0.610 nan 8.300 nan 0.000 0.599 189 K N 1.497 121.951 120.400 0.090 0.000 2.120 189 K HA 0.299 4.619 4.320 -0.000 0.000 0.245 189 K C -0.458 176.254 176.600 0.188 0.000 1.024 189 K CA -0.777 55.563 56.287 0.089 0.000 0.906 189 K CB 1.198 33.747 32.500 0.082 0.000 1.051 189 K HN 0.914 nan 8.250 nan 0.000 0.491 190 E N -0.342 119.907 120.200 0.081 0.000 2.264 190 E HA 0.309 4.659 4.350 -0.000 0.000 0.260 190 E C 0.085 176.540 176.600 -0.242 0.000 0.961 190 E CA -0.505 55.834 56.400 -0.101 0.000 0.834 190 E CB 1.245 30.946 29.700 0.001 0.000 1.230 190 E HN 0.868 nan 8.360 nan 0.000 0.412 191 G N 2.195 110.706 108.800 -0.482 0.000 2.176 191 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 191 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 191 G C -0.112 174.661 174.900 -0.212 0.000 1.024 191 G CA 0.515 45.416 45.100 -0.332 0.000 0.755 191 G HN 0.680 nan 8.290 nan 0.000 0.507 192 D N 0.416 120.713 120.400 -0.171 0.000 2.382 192 D HA 0.126 4.766 4.640 -0.000 0.000 0.259 192 D C 1.976 178.217 176.300 -0.098 0.000 1.224 192 D CA 0.005 53.982 54.000 -0.038 0.000 0.894 192 D CB 0.390 41.238 40.800 0.081 0.000 1.127 192 D HN 0.620 nan 8.370 nan 0.000 0.487 193 R N 3.285 123.666 120.500 -0.198 0.000 2.120 193 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 193 R C 1.550 177.635 176.300 -0.359 0.000 1.123 193 R CA 1.101 56.992 56.100 -0.349 0.000 0.975 193 R CB -0.557 29.435 30.300 -0.513 0.000 0.866 193 R HN 0.339 nan 8.270 nan 0.000 0.446 194 F N 1.647 121.554 119.950 -0.071 0.000 2.113 194 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 194 F C 2.328 178.118 175.800 -0.016 0.000 1.103 194 F CA 0.963 58.958 58.000 -0.008 0.000 1.248 194 F CB -0.365 38.661 39.000 0.043 0.000 0.999 194 F HN -0.137 nan 8.300 nan 0.000 0.475 195 L N -0.446 120.862 121.223 0.141 0.000 2.093 195 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 195 L C 2.457 179.302 176.870 -0.043 0.000 1.085 195 L CA 1.187 56.032 54.840 0.007 0.000 0.755 195 L CB -0.767 41.331 42.059 0.064 0.000 0.904 195 L HN 0.200 nan 8.230 nan 0.000 0.435 196 Q N -0.319 119.434 119.800 -0.078 0.000 2.061 196 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 196 Q C 2.212 178.167 176.000 -0.076 0.000 0.984 196 Q CA 2.286 58.025 55.803 -0.105 0.000 0.846 196 Q CB -0.283 28.365 28.738 -0.150 0.000 0.902 196 Q HN 0.624 nan 8.270 nan 0.000 0.421 197 T N -2.046 112.465 114.554 -0.072 0.000 3.035 197 T HA 0.103 4.453 4.350 -0.000 0.000 0.268 197 T C 1.579 176.273 174.700 -0.010 0.000 1.109 197 T CA 0.738 62.809 62.100 -0.047 0.000 1.119 197 T CB 0.015 68.848 68.868 -0.058 0.000 0.900 197 T HN 0.228 nan 8.240 nan 0.000 0.503 198 A N 1.525 124.334 122.820 -0.017 0.000 2.278 198 A HA 0.260 4.580 4.320 -0.000 0.000 0.212 198 A C 0.965 178.582 177.584 0.054 0.000 1.213 198 A CA -0.191 51.846 52.037 0.001 0.000 0.840 198 A CB -0.588 18.274 19.000 -0.231 0.000 0.866 198 A HN 0.465 nan 8.150 nan 0.000 0.489 199 N N -2.068 116.640 118.700 0.014 0.000 2.735 199 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 199 N C 0.645 176.167 175.510 0.020 0.000 1.083 199 N CA 0.961 54.016 53.050 0.009 0.000 0.703 199 N CB -1.399 37.105 38.487 0.028 0.000 1.005 199 N HN 0.700 nan 8.380 nan 0.000 0.550 200 A N -1.537 121.293 122.820 0.016 0.000 2.308 200 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 200 A C 1.418 179.055 177.584 0.088 0.000 1.216 200 A CA 0.517 52.560 52.037 0.011 0.000 0.864 200 A CB 0.272 19.284 19.000 0.020 0.000 0.902 200 A HN 0.484 nan 8.150 nan 0.000 0.499 201 C N 0.476 119.805 119.300 0.049 0.000 2.976 201 C HA 0.336 4.796 4.460 -0.000 0.000 0.274 201 C C 0.816 175.838 174.990 0.052 0.000 1.487 201 C CA -0.973 58.112 59.018 0.112 0.000 1.789 201 C CB -1.388 26.295 27.740 -0.094 0.000 2.771 201 C HN 0.405 nan 8.230 nan 0.000 0.551 202 R N 0.489 120.945 120.500 -0.072 0.000 2.590 202 R HA 0.167 4.507 4.340 -0.000 0.000 0.274 202 R C 0.268 176.360 176.300 -0.347 0.000 1.061 202 R CA 0.420 56.296 56.100 -0.374 0.000 1.081 202 R CB 0.064 29.968 30.300 -0.660 0.000 0.984 202 R HN 0.652 nan 8.270 nan 0.000 0.448 203 Y N -1.904 118.418 120.300 0.038 0.000 4.798 203 Y HA -0.284 4.266 4.550 -0.000 0.000 0.237 203 Y C 0.341 176.237 175.900 -0.008 0.000 1.017 203 Y CA 0.235 58.332 58.100 -0.006 0.000 2.010 203 Y CB -1.663 36.762 38.460 -0.059 0.000 1.582 203 Y HN 0.667 nan 8.280 nan 0.000 0.621 204 W N 5.786 127.038 121.300 -0.080 0.000 2.314 204 W HA 0.057 4.717 4.660 0.000 0.000 0.339 204 W C -1.516 174.989 176.519 -0.024 0.000 1.293 204 W CA -0.254 57.045 57.345 -0.076 0.000 1.288 204 W CB 0.930 30.350 29.460 -0.067 0.000 1.186 204 W HN 0.027 nan 8.180 nan 0.000 0.566 205 P HA 0.029 nan 4.420 nan 0.000 0.263 205 P C 0.103 177.161 177.300 -0.402 0.000 1.448 205 P CA -0.040 62.669 63.100 -0.652 0.000 0.983 205 P CB 0.117 31.514 31.700 -0.505 0.000 1.481 206 T N 1.003 115.430 114.554 -0.212 0.000 2.871 206 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 206 T C 1.464 176.039 174.700 -0.208 0.000 0.998 206 T CA 1.685 63.696 62.100 -0.149 0.000 1.162 206 T CB -0.163 68.666 68.868 -0.066 0.000 0.947 206 T HN 0.411 nan 8.240 nan 0.000 0.536 207 G N 3.106 111.853 108.800 -0.089 0.000 2.184 207 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 207 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 207 G C 0.182 175.079 174.900 -0.004 0.000 0.975 207 G CA -0.071 45.027 45.100 -0.004 0.000 0.642 207 G HN 0.651 nan 8.290 nan 0.000 0.536 208 R N 0.049 120.476 120.500 -0.122 0.000 2.540 208 R HA 0.787 5.127 4.340 -0.000 0.000 0.287 208 R C 0.726 177.085 176.300 0.097 0.000 0.980 208 R CA 0.689 56.733 56.100 -0.092 0.000 0.966 208 R CB 1.753 31.779 30.300 -0.457 0.000 1.106 208 R HN 1.039 nan 8.270 nan 0.000 0.480 209 G N 0.415 109.399 108.800 0.307 0.000 2.320 209 G HA2 0.406 4.366 3.960 -0.000 0.000 0.296 209 G HA3 0.406 4.366 3.960 -0.000 0.000 0.296 209 G C -2.077 173.067 174.900 0.408 0.000 1.306 209 G CA -0.479 44.754 45.100 0.221 0.000 0.836 209 G HN 0.436 nan 8.290 nan 0.000 0.517 210 I N -0.135 120.555 120.570 0.200 0.000 2.533 210 I HA 0.782 4.952 4.170 -0.000 0.000 0.290 210 I C -1.496 174.886 176.117 0.442 0.000 1.056 210 I CA -1.710 59.839 61.300 0.416 0.000 1.057 210 I CB 1.688 39.880 38.000 0.321 0.000 1.240 210 I HN 0.554 nan 8.210 nan 0.000 0.423 211 F N 8.231 128.421 119.950 0.399 0.000 2.421 211 F HA 0.751 5.277 4.527 -0.000 0.000 0.337 211 F C -0.820 175.074 175.800 0.157 0.000 1.105 211 F CA 0.222 58.382 58.000 0.267 0.000 1.049 211 F CB 0.633 39.756 39.000 0.205 0.000 1.139 211 F HN 0.721 nan 8.300 nan 0.000 0.479 212 H N 1.997 120.754 119.070 -0.522 0.000 3.064 212 H HA 0.367 4.923 4.556 -0.000 0.000 0.352 212 H C -1.487 173.562 175.328 -0.466 0.000 1.260 212 H CA -1.465 54.342 56.048 -0.402 0.000 1.160 212 H CB 0.211 29.860 29.762 -0.189 0.000 1.879 212 H HN 0.564 nan 8.280 nan 0.000 0.544 213 N N 0.793 119.493 118.700 -0.001 0.000 2.399 213 N HA 0.015 4.755 4.740 -0.000 0.000 0.250 213 N C -0.034 175.556 175.510 0.134 0.000 1.272 213 N CA -0.133 52.951 53.050 0.058 0.000 0.928 213 N CB 0.454 39.054 38.487 0.188 0.000 1.158 213 N HN 0.719 nan 8.380 nan 0.000 0.463 214 D N 0.087 120.534 120.400 0.078 0.000 2.182 214 D HA -0.128 4.511 4.640 -0.000 0.000 0.201 214 D C 1.471 177.769 176.300 -0.003 0.000 0.986 214 D CA 1.788 55.830 54.000 0.070 0.000 0.847 214 D CB -0.469 40.355 40.800 0.039 0.000 0.942 214 D HN 0.753 nan 8.370 nan 0.000 0.467 215 A N 0.242 123.055 122.820 -0.012 0.000 2.168 215 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 215 A C 0.881 178.362 177.584 -0.172 0.000 1.152 215 A CA 0.539 52.542 52.037 -0.056 0.000 0.716 215 A CB -0.272 18.728 19.000 -0.001 0.000 0.794 215 A HN 0.229 nan 8.150 nan 0.000 0.465 216 K N -1.398 118.848 120.400 -0.258 0.000 3.129 216 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 216 K C 0.719 177.170 176.600 -0.247 0.000 1.123 216 K CA 0.972 56.923 56.287 -0.560 0.000 0.800 216 K CB -2.416 29.288 32.500 -1.327 0.000 1.238 216 K HN 0.783 nan 8.250 nan 0.000 0.492 217 T N -2.447 112.094 114.554 -0.023 0.000 3.022 217 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 217 T C 0.107 174.929 174.700 0.203 0.000 1.060 217 T CA -0.096 62.062 62.100 0.096 0.000 1.013 217 T CB 0.076 69.002 68.868 0.097 0.000 0.982 217 T HN 0.248 nan 8.240 nan 0.000 0.508 218 F N 1.972 121.954 119.950 0.054 0.000 2.539 218 F HA 0.721 5.248 4.527 -0.000 0.000 0.328 218 F C -2.211 173.701 175.800 0.186 0.000 1.148 218 F CA -2.428 55.638 58.000 0.110 0.000 0.940 218 F CB 1.236 40.315 39.000 0.130 0.000 1.194 218 F HN -0.092 nan 8.300 nan 0.000 0.438 219 L N 5.921 126.886 121.223 -0.429 0.000 2.393 219 L HA 0.824 5.164 4.340 -0.000 0.000 0.260 219 L C -1.127 175.561 176.870 -0.302 0.000 1.002 219 L CA -1.085 53.594 54.840 -0.268 0.000 0.818 219 L CB 2.158 44.236 42.059 0.033 0.000 1.369 219 L HN 0.357 nan 8.230 nan 0.000 0.412 220 V N 0.176 120.103 119.914 0.021 0.000 2.525 220 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 220 V C -1.220 175.135 176.094 0.435 0.000 1.034 220 V CA -0.506 61.862 62.300 0.114 0.000 0.863 220 V CB 1.761 33.629 31.823 0.076 0.000 0.999 220 V HN 0.550 nan 8.190 nan 0.000 0.423 221 W N 3.811 125.253 121.300 0.237 0.000 2.316 221 W HA 0.600 5.260 4.660 -0.000 0.000 0.311 221 W C -0.233 176.417 176.519 0.217 0.000 1.217 221 W CA -1.043 56.505 57.345 0.337 0.000 1.199 221 W CB 1.261 30.914 29.460 0.322 0.000 1.202 221 W HN 0.255 nan 8.180 nan 0.000 0.528 222 V N 5.404 125.593 119.914 0.459 0.000 2.357 222 V HA 0.173 4.292 4.120 -0.000 0.000 0.284 222 V C 0.216 176.393 176.094 0.139 0.000 1.018 222 V CA -0.996 61.464 62.300 0.267 0.000 0.841 222 V CB 0.959 32.941 31.823 0.264 0.000 0.991 222 V HN 0.668 nan 8.190 nan 0.000 0.437 223 N N 2.615 121.387 118.700 0.120 0.000 2.747 223 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 223 N C 0.753 176.240 175.510 -0.038 0.000 1.107 223 N CA 1.404 54.521 53.050 0.112 0.000 0.707 223 N CB -0.378 38.226 38.487 0.194 0.000 1.054 223 N HN 0.917 nan 8.380 nan 0.000 0.555 224 E N 0.828 120.912 120.200 -0.193 0.000 3.280 224 E HA 0.063 4.413 4.350 -0.000 0.000 0.487 224 E C 1.221 177.841 176.600 0.033 0.000 0.261 224 E CA -0.084 56.122 56.400 -0.324 0.000 2.810 224 E CB 0.188 29.363 29.700 -0.875 0.000 2.284 224 E HN 0.330 nan 8.360 nan 0.000 0.409 225 E N -0.034 120.241 120.200 0.126 0.000 2.051 225 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 225 E C -0.117 176.633 176.600 0.249 0.000 0.991 225 E CA 1.046 57.602 56.400 0.260 0.000 0.799 225 E CB 0.158 30.059 29.700 0.335 0.000 0.748 225 E HN 0.221 nan 8.360 nan 0.000 0.449 226 D N -2.140 118.393 120.400 0.222 0.000 2.326 226 D HA 0.141 4.781 4.640 -0.000 0.000 0.248 226 D C 0.689 177.121 176.300 0.220 0.000 1.001 226 D CA -0.391 53.716 54.000 0.178 0.000 0.961 226 D CB 0.878 41.760 40.800 0.136 0.000 1.183 226 D HN 0.226 nan 8.370 nan 0.000 0.502 227 H N -0.431 118.723 119.070 0.141 0.000 2.319 227 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 227 H C 0.004 175.386 175.328 0.090 0.000 1.092 227 H CA 0.680 56.780 56.048 0.087 0.000 1.302 227 H CB 0.271 30.079 29.762 0.077 0.000 1.373 227 H HN -0.002 nan 8.280 nan 0.000 0.497 228 L N 0.307 121.646 121.223 0.194 0.000 2.422 228 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 228 L C -0.540 176.381 176.870 0.086 0.000 0.984 228 L CA -0.587 54.334 54.840 0.133 0.000 0.819 228 L CB 2.305 44.399 42.059 0.059 0.000 1.330 228 L HN 0.021 nan 8.230 nan 0.000 0.410 229 R N 3.182 123.756 120.500 0.125 0.000 2.439 229 R HA 0.629 4.968 4.340 -0.000 0.000 0.310 229 R C -1.126 175.135 176.300 -0.065 0.000 0.955 229 R CA -0.477 55.623 56.100 0.000 0.000 0.853 229 R CB 1.807 32.074 30.300 -0.055 0.000 1.171 229 R HN 0.559 nan 8.270 nan 0.000 0.449 230 I N 5.198 125.733 120.570 -0.058 0.000 2.339 230 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 230 I C 0.079 176.191 176.117 -0.008 0.000 0.994 230 I CA -0.494 60.815 61.300 0.015 0.000 1.191 230 I CB 1.135 39.192 38.000 0.096 0.000 1.343 230 I HN 0.341 nan 8.210 nan 0.000 0.458 231 I N 4.934 125.493 120.570 -0.019 0.000 2.545 231 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 231 I C -0.419 175.774 176.117 0.126 0.000 1.040 231 I CA -0.271 61.013 61.300 -0.028 0.000 1.068 231 I CB 2.190 40.071 38.000 -0.199 0.000 1.251 231 I HN 0.424 nan 8.210 nan 0.000 0.424 232 S N 7.478 123.251 115.700 0.121 0.000 2.519 232 S HA 0.855 5.325 4.470 -0.000 0.000 0.309 232 S C -0.555 174.107 174.600 0.104 0.000 1.100 232 S CA -0.741 57.551 58.200 0.155 0.000 1.059 232 S CB 1.541 64.811 63.200 0.116 0.000 1.008 232 S HN 0.649 nan 8.310 nan 0.000 0.478 233 M N 1.974 121.644 119.600 0.118 0.000 2.603 233 M HA 0.638 5.118 4.480 -0.000 0.000 0.275 233 M C -1.993 174.377 176.300 0.116 0.000 1.226 233 M CA -0.882 54.477 55.300 0.098 0.000 0.870 233 M CB 2.058 34.717 32.600 0.097 0.000 1.716 233 M HN 0.660 nan 8.290 nan 0.000 0.482 234 Q N 0.074 119.925 119.800 0.087 0.000 2.633 234 Q HA 0.561 4.901 4.340 -0.000 0.000 0.289 234 Q C -1.738 174.299 176.000 0.061 0.000 0.940 234 Q CA -1.349 54.508 55.803 0.091 0.000 0.785 234 Q CB 1.759 30.542 28.738 0.075 0.000 1.467 234 Q HN 0.628 nan 8.270 nan 0.000 0.401 235 K N 0.382 120.821 120.400 0.066 0.000 2.230 235 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 235 K C 0.681 177.305 176.600 0.040 0.000 1.008 235 K CA 1.251 57.567 56.287 0.048 0.000 0.910 235 K CB 0.434 32.967 32.500 0.055 0.000 0.994 235 K HN 0.978 nan 8.250 nan 0.000 0.495 236 G N -0.252 108.570 108.800 0.037 0.000 2.660 236 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.215 236 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.215 236 G C 0.292 175.215 174.900 0.038 0.000 1.345 236 G CA -0.271 44.852 45.100 0.037 0.000 0.877 236 G HN 0.711 nan 8.290 nan 0.000 0.549 237 G N -0.951 107.872 108.800 0.040 0.000 3.863 237 G HA2 0.435 4.394 3.960 -0.000 0.000 0.290 237 G HA3 0.435 4.394 3.960 -0.000 0.000 0.290 237 G C 0.044 174.964 174.900 0.034 0.000 1.018 237 G CA 1.002 46.126 45.100 0.040 0.000 0.824 237 G HN 0.719 nan 8.290 nan 0.000 0.507 238 D N 1.379 121.800 120.400 0.035 0.000 2.551 238 D HA 0.081 4.721 4.640 -0.000 0.000 0.223 238 D C 1.740 178.065 176.300 0.042 0.000 1.144 238 D CA -0.574 53.448 54.000 0.036 0.000 1.025 238 D CB 0.490 41.312 40.800 0.036 0.000 1.085 238 D HN 0.073 nan 8.370 nan 0.000 0.506 239 L N 3.518 124.762 121.223 0.036 0.000 2.079 239 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 239 L C 2.104 179.021 176.870 0.077 0.000 1.081 239 L CA 1.826 56.690 54.840 0.041 0.000 0.752 239 L CB -0.398 41.662 42.059 0.002 0.000 0.896 239 L HN 0.231 nan 8.230 nan 0.000 0.433 240 K N -1.393 119.049 120.400 0.070 0.000 2.009 240 K HA -0.191 4.128 4.320 -0.000 0.000 0.210 240 K C 1.913 178.573 176.600 0.100 0.000 1.049 240 K CA 2.128 58.477 56.287 0.104 0.000 0.929 240 K CB -0.287 32.258 32.500 0.076 0.000 0.714 240 K HN 0.399 nan 8.250 nan 0.000 0.440 241 T N 0.608 115.200 114.554 0.063 0.000 2.746 241 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 241 T C 1.836 176.560 174.700 0.040 0.000 1.039 241 T CA 1.356 63.480 62.100 0.040 0.000 1.142 241 T CB -0.100 68.787 68.868 0.032 0.000 0.866 241 T HN 0.012 nan 8.240 nan 0.000 0.444 242 V N 0.401 120.354 119.914 0.065 0.000 2.295 242 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 242 V C 2.035 178.179 176.094 0.083 0.000 1.049 242 V CA 1.628 63.971 62.300 0.071 0.000 1.024 242 V CB -0.669 31.202 31.823 0.079 0.000 0.648 242 V HN 0.485 nan 8.190 nan 0.000 0.447 243 Y N 1.465 121.749 120.300 -0.027 0.000 2.200 243 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 243 Y C 2.523 178.350 175.900 -0.122 0.000 1.137 243 Y CA 2.118 60.187 58.100 -0.053 0.000 1.163 243 Y CB -0.324 38.128 38.460 -0.014 0.000 0.988 243 Y HN 0.177 nan 8.280 nan 0.000 0.518 244 K N 0.817 121.144 120.400 -0.122 0.000 2.063 244 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 244 K C 2.413 178.842 176.600 -0.285 0.000 1.048 244 K CA 1.865 58.005 56.287 -0.245 0.000 0.928 244 K CB -0.462 31.976 32.500 -0.103 0.000 0.713 244 K HN 0.315 nan 8.250 nan 0.000 0.442 245 R N -0.052 120.340 120.500 -0.181 0.000 2.081 245 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 245 R C 2.204 178.354 176.300 -0.249 0.000 1.131 245 R CA 1.541 57.533 56.100 -0.181 0.000 0.960 245 R CB -0.417 29.836 30.300 -0.079 0.000 0.856 245 R HN 0.294 nan 8.270 nan 0.000 0.436 246 L N 0.705 121.788 121.223 -0.233 0.000 2.046 246 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 246 L C 2.141 178.716 176.870 -0.491 0.000 1.077 246 L CA 1.461 56.156 54.840 -0.243 0.000 0.747 246 L CB -0.358 41.609 42.059 -0.153 0.000 0.896 246 L HN -0.006 nan 8.230 nan 0.000 0.432 247 V N -0.677 118.737 119.914 -0.834 0.000 2.287 247 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 247 V C 2.484 178.176 176.094 -0.669 0.000 1.053 247 V CA 2.336 63.879 62.300 -1.262 0.000 1.027 247 V CB -1.121 29.862 31.823 -1.399 0.000 0.646 247 V HN 0.555 nan 8.190 nan 0.000 0.447 248 T N 0.319 114.595 114.554 -0.464 0.000 2.684 248 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 248 T C 2.039 176.583 174.700 -0.259 0.000 1.036 248 T CA 1.787 63.707 62.100 -0.298 0.000 1.148 248 T CB -0.467 68.247 68.868 -0.257 0.000 0.863 248 T HN 0.588 nan 8.240 nan 0.000 0.436 249 A N 0.825 123.452 122.820 -0.322 0.000 1.877 249 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 249 A C 2.607 180.134 177.584 -0.094 0.000 1.186 249 A CA 1.400 53.245 52.037 -0.320 0.000 0.620 249 A CB -1.016 17.675 19.000 -0.516 0.000 0.822 249 A HN 0.347 nan 8.150 nan 0.000 0.443 250 V N 0.688 120.572 119.914 -0.049 0.000 2.343 250 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 250 V C 2.158 178.352 176.094 0.166 0.000 1.051 250 V CA 2.260 64.629 62.300 0.116 0.000 1.036 250 V CB -0.842 31.119 31.823 0.231 0.000 0.654 250 V HN 0.489 nan 8.190 nan 0.000 0.451 251 D N -0.003 120.467 120.400 0.118 0.000 2.123 251 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 251 D C 2.040 178.386 176.300 0.076 0.000 0.992 251 D CA 1.752 55.840 54.000 0.146 0.000 0.833 251 D CB -0.377 40.480 40.800 0.095 0.000 0.954 251 D HN 0.531 nan 8.370 nan 0.000 0.455 252 N N 0.005 118.715 118.700 0.016 0.000 2.106 252 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 252 N C 1.863 177.387 175.510 0.022 0.000 1.029 252 N CA 0.712 53.761 53.050 -0.001 0.000 0.848 252 N CB -0.004 38.455 38.487 -0.047 0.000 1.007 252 N HN 0.060 nan 8.380 nan 0.000 0.423 253 I N 0.768 121.374 120.570 0.059 0.000 2.315 253 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 253 I C 1.903 178.062 176.117 0.070 0.000 1.117 253 I CA 0.935 62.290 61.300 0.091 0.000 1.404 253 I CB -0.296 37.822 38.000 0.197 0.000 1.071 253 I HN 0.260 nan 8.210 nan 0.000 0.419 254 E N 0.731 121.017 120.200 0.143 0.000 2.160 254 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 254 E C 2.230 178.816 176.600 -0.023 0.000 0.991 254 E CA 1.748 58.202 56.400 0.090 0.000 0.810 254 E CB -0.169 29.657 29.700 0.209 0.000 0.742 254 E HN 0.579 nan 8.360 nan 0.000 0.466 255 S N 0.369 116.068 115.700 -0.001 0.000 2.522 255 S HA -0.012 4.457 4.470 -0.000 0.000 0.227 255 S C 1.600 176.168 174.600 -0.054 0.000 0.986 255 S CA 0.570 58.759 58.200 -0.019 0.000 0.929 255 S CB 0.097 63.297 63.200 -0.001 0.000 0.769 255 S HN 0.129 nan 8.310 nan 0.000 0.529 256 K N -0.087 120.264 120.400 -0.082 0.000 2.399 256 K HA 0.432 4.752 4.320 -0.000 0.000 0.196 256 K C -0.303 176.205 176.600 -0.153 0.000 1.103 256 K CA 0.182 56.412 56.287 -0.094 0.000 0.986 256 K CB 0.494 32.954 32.500 -0.067 0.000 0.952 256 K HN 0.273 nan 8.250 nan 0.000 0.541 257 L N 2.267 123.318 121.223 -0.287 0.000 2.406 257 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 257 L C -2.754 173.691 176.870 -0.710 0.000 0.980 257 L CA -2.329 52.249 54.840 -0.436 0.000 0.831 257 L CB 2.152 43.915 42.059 -0.493 0.000 1.253 257 L HN -0.238 nan 8.230 nan 0.000 0.406 258 P HA 0.204 nan 4.420 nan 0.000 0.271 258 P C -1.107 176.111 177.300 -0.136 0.000 1.233 258 P CA 0.423 63.389 63.100 -0.223 0.000 0.764 258 P CB 0.178 31.843 31.700 -0.057 0.000 0.825 259 F N 0.384 120.443 119.950 0.182 0.000 2.492 259 F HA 0.320 4.847 4.527 -0.000 0.000 0.327 259 F C 0.982 176.947 175.800 0.276 0.000 1.079 259 F CA -1.095 57.051 58.000 0.243 0.000 0.967 259 F CB 1.457 40.627 39.000 0.283 0.000 1.169 259 F HN 0.072 nan 8.300 nan 0.000 0.472 260 S N 1.741 117.729 115.700 0.480 0.000 2.510 260 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 260 S C -0.654 174.149 174.600 0.338 0.000 1.284 260 S CA -0.163 58.233 58.200 0.327 0.000 1.059 260 S CB -0.202 63.139 63.200 0.234 0.000 0.901 260 S HN 0.460 nan 8.310 nan 0.000 0.491 261 H N 1.919 121.034 119.070 0.076 0.000 2.768 261 H HA 0.441 4.996 4.556 -0.000 0.000 0.371 261 H C -1.511 173.771 175.328 -0.078 0.000 1.151 261 H CA -0.628 55.336 56.048 -0.140 0.000 1.165 261 H CB 1.924 31.485 29.762 -0.335 0.000 1.722 261 H HN 0.637 nan 8.280 nan 0.000 0.543 262 D N 1.747 121.886 120.400 -0.434 0.000 2.619 262 D HA 0.081 4.721 4.640 -0.000 0.000 0.241 262 D C 0.486 176.637 176.300 -0.248 0.000 1.087 262 D CA -0.481 53.407 54.000 -0.187 0.000 0.851 262 D CB 1.895 42.654 40.800 -0.069 0.000 1.474 262 D HN 0.566 nan 8.370 nan 0.000 0.478 263 D N 1.523 121.872 120.400 -0.086 0.000 2.178 263 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 263 D C 1.646 177.881 176.300 -0.109 0.000 0.980 263 D CA 1.244 55.212 54.000 -0.055 0.000 0.842 263 D CB 0.347 41.127 40.800 -0.033 0.000 0.948 263 D HN 0.362 nan 8.370 nan 0.000 0.472 264 R N -1.525 118.847 120.500 -0.212 0.000 2.123 264 R HA 0.131 4.470 4.340 -0.000 0.000 0.209 264 R C 1.387 177.533 176.300 -0.257 0.000 1.078 264 R CA 0.453 56.377 56.100 -0.293 0.000 1.028 264 R CB -0.129 29.825 30.300 -0.577 0.000 0.939 264 R HN 0.164 nan 8.270 nan 0.000 0.463 265 F N 0.714 120.582 119.950 -0.137 0.000 2.727 265 F HA 0.339 4.866 4.527 -0.000 0.000 0.302 265 F C 1.430 176.947 175.800 -0.472 0.000 1.097 265 F CA 0.074 57.882 58.000 -0.320 0.000 1.330 265 F CB 0.805 39.541 39.000 -0.439 0.000 1.084 265 F HN 0.351 nan 8.300 nan 0.000 0.578 266 G N 1.088 109.651 108.800 -0.396 0.000 2.547 266 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.271 266 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.271 266 G C -0.264 174.138 174.900 -0.830 0.000 1.209 266 G CA -0.615 44.044 45.100 -0.735 0.000 0.959 266 G HN 0.070 nan 8.290 nan 0.000 0.563 267 F N 1.102 120.875 119.950 -0.296 0.000 2.538 267 F HA 0.481 5.008 4.527 -0.000 0.000 0.371 267 F C 1.381 177.105 175.800 -0.127 0.000 1.087 267 F CA -0.147 57.793 58.000 -0.101 0.000 1.250 267 F CB 0.519 39.517 39.000 -0.004 0.000 1.110 267 F HN 0.336 nan 8.300 nan 0.000 0.570 268 L N 3.285 124.592 121.223 0.140 0.000 2.350 268 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 268 L C 0.258 177.264 176.870 0.226 0.000 1.099 268 L CA -0.406 54.516 54.840 0.136 0.000 0.808 268 L CB 1.204 43.435 42.059 0.286 0.000 1.149 268 L HN 0.741 nan 8.230 nan 0.000 0.442 269 T N -2.081 112.534 114.554 0.102 0.000 2.841 269 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 269 T C 0.370 174.838 174.700 -0.388 0.000 1.166 269 T CA -0.634 61.465 62.100 -0.001 0.000 1.007 269 T CB 1.317 70.179 68.868 -0.011 0.000 1.253 269 T HN 0.330 nan 8.240 nan 0.000 0.511 270 F N 0.694 120.276 119.950 -0.614 0.000 2.186 270 F HA 0.251 4.778 4.527 -0.000 0.000 0.299 270 F C 1.089 176.759 175.800 -0.216 0.000 1.090 270 F CA -0.730 56.834 58.000 -0.726 0.000 1.307 270 F CB -0.355 38.497 39.000 -0.247 0.000 1.019 270 F HN 0.748 nan 8.300 nan 0.000 0.489 271 C N 3.352 122.544 119.300 -0.180 0.000 2.329 271 C HA 0.393 4.852 4.460 -0.000 0.000 0.329 271 C C -0.870 174.019 174.990 -0.168 0.000 1.275 271 C CA -1.856 56.986 59.018 -0.293 0.000 1.726 271 C CB 0.926 28.497 27.740 -0.282 0.000 2.291 271 C HN 0.260 nan 8.230 nan 0.000 0.514 272 P HA -0.115 nan 4.420 nan 0.000 0.221 272 P C 1.265 178.521 177.300 -0.074 0.000 1.145 272 P CA 2.001 65.100 63.100 -0.002 0.000 0.795 272 P CB -0.292 31.513 31.700 0.175 0.000 0.775 273 T N -4.339 110.018 114.554 -0.329 0.000 3.051 273 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 273 T C 1.342 175.993 174.700 -0.083 0.000 1.127 273 T CA 0.733 62.491 62.100 -0.570 0.000 1.107 273 T CB -0.801 67.420 68.868 -1.078 0.000 0.898 273 T HN 0.008 nan 8.240 nan 0.000 0.517 274 N N 0.612 119.280 118.700 -0.053 0.000 2.214 274 N HA 0.351 5.090 4.740 -0.000 0.000 0.214 274 N C 0.113 175.603 175.510 -0.034 0.000 1.132 274 N CA -0.118 52.934 53.050 0.003 0.000 0.856 274 N CB 0.306 38.791 38.487 -0.003 0.000 1.020 274 N HN 0.449 nan 8.380 nan 0.000 0.509 275 L N -0.611 120.548 121.223 -0.108 0.000 2.475 275 L HA 0.290 4.630 4.340 -0.000 0.000 0.250 275 L C 1.787 178.453 176.870 -0.340 0.000 1.224 275 L CA 0.446 55.130 54.840 -0.261 0.000 0.821 275 L CB 0.068 41.866 42.059 -0.435 0.000 1.141 275 L HN 0.262 nan 8.230 nan 0.000 0.494 276 G N 0.068 108.581 108.800 -0.478 0.000 2.779 276 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.284 276 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.284 276 G C 0.827 175.401 174.900 -0.545 0.000 1.326 276 G CA 0.622 45.124 45.100 -0.998 0.000 0.983 276 G HN 0.782 nan 8.290 nan 0.000 0.555 277 T N -1.104 113.309 114.554 -0.235 0.000 3.023 277 T HA 0.226 4.576 4.350 -0.000 0.000 0.266 277 T C 2.218 176.965 174.700 0.078 0.000 1.093 277 T CA 2.759 64.913 62.100 0.091 0.000 1.129 277 T CB -0.704 68.270 68.868 0.178 0.000 0.899 277 T HN 2.827 nan 8.240 nan 0.000 0.491 278 T N -1.109 113.460 114.554 0.025 0.000 6.387 278 T HA -0.310 4.040 4.350 -0.000 0.000 0.290 278 T C -0.013 174.727 174.700 0.068 0.000 1.901 278 T CA 1.190 63.311 62.100 0.034 0.000 3.035 278 T CB -2.724 66.148 68.868 0.006 0.000 1.917 278 T HN 0.753 nan 8.240 nan 0.000 1.121 279 M N 1.087 120.751 119.600 0.107 0.000 2.144 279 M HA 0.527 5.007 4.480 -0.000 0.000 0.356 279 M C 0.107 176.474 176.300 0.112 0.000 1.217 279 M CA -0.720 54.659 55.300 0.131 0.000 1.087 279 M CB 0.849 33.563 32.600 0.191 0.000 1.609 279 M HN 0.366 nan 8.290 nan 0.000 0.467 280 R N 4.036 124.590 120.500 0.091 0.000 2.422 280 R HA 0.627 4.967 4.340 -0.000 0.000 0.307 280 R C -1.649 174.689 176.300 0.062 0.000 1.004 280 R CA -0.303 55.842 56.100 0.075 0.000 0.882 280 R CB 1.292 31.631 30.300 0.065 0.000 1.164 280 R HN 0.821 nan 8.270 nan 0.000 0.489 281 A N 2.872 125.725 122.820 0.055 0.000 2.260 281 A HA 0.634 4.954 4.320 -0.000 0.000 0.308 281 A C -0.748 176.851 177.584 0.024 0.000 1.254 281 A CA -0.344 51.715 52.037 0.036 0.000 0.874 281 A CB 1.187 20.190 19.000 0.005 0.000 1.153 281 A HN 0.680 nan 8.150 nan 0.000 0.527 282 S N 0.039 115.752 115.700 0.021 0.000 2.627 282 S HA 0.764 5.234 4.470 -0.000 0.000 0.283 282 S C -0.474 174.138 174.600 0.020 0.000 1.127 282 S CA -0.441 57.776 58.200 0.028 0.000 0.863 282 S CB 1.844 65.070 63.200 0.043 0.000 1.121 282 S HN 1.498 nan 8.310 nan 0.000 0.479 283 V N -0.810 119.135 119.914 0.051 0.000 2.823 283 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 283 V C -1.018 175.177 176.094 0.169 0.000 1.072 283 V CA -0.750 61.589 62.300 0.064 0.000 0.937 283 V CB 1.437 33.297 31.823 0.062 0.000 1.013 283 V HN 0.990 nan 8.190 nan 0.000 0.430 284 H N 3.174 122.240 119.070 -0.006 0.000 2.604 284 H HA 0.719 5.275 4.556 -0.000 0.000 0.306 284 H C -0.711 174.636 175.328 0.032 0.000 1.075 284 H CA -0.288 55.751 56.048 -0.013 0.000 1.357 284 H CB 1.774 31.486 29.762 -0.083 0.000 1.426 284 H HN 0.740 nan 8.280 nan 0.000 0.470 285 I N 2.690 123.357 120.570 0.161 0.000 2.894 285 I HA 0.185 4.355 4.170 -0.000 0.000 0.302 285 I C -1.323 174.897 176.117 0.172 0.000 1.188 285 I CA -0.666 60.729 61.300 0.158 0.000 1.014 285 I CB 2.511 40.594 38.000 0.139 0.000 1.242 285 I HN 0.579 nan 8.210 nan 0.000 0.430 286 Q N 6.844 126.759 119.800 0.192 0.000 2.348 286 Q HA 0.547 4.887 4.340 -0.000 0.000 0.265 286 Q C -1.443 174.713 176.000 0.260 0.000 0.998 286 Q CA -0.521 55.401 55.803 0.197 0.000 0.831 286 Q CB 2.133 30.951 28.738 0.134 0.000 1.251 286 Q HN 0.518 nan 8.270 nan 0.000 0.456 287 L N 5.161 126.508 121.223 0.207 0.000 2.495 287 L HA 0.283 4.623 4.340 -0.000 0.000 0.248 287 L C -1.682 175.265 176.870 0.128 0.000 1.229 287 L CA -1.431 53.502 54.840 0.156 0.000 0.942 287 L CB 0.992 43.074 42.059 0.039 0.000 1.242 287 L HN 0.437 nan 8.230 nan 0.000 0.484 288 P HA -0.195 nan 4.420 nan 0.000 0.216 288 P C 1.086 178.432 177.300 0.076 0.000 1.150 288 P CA 1.425 64.589 63.100 0.107 0.000 0.837 288 P CB 0.431 32.187 31.700 0.093 0.000 0.786 289 K N -0.448 119.995 120.400 0.071 0.000 2.097 289 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 289 K C 2.300 178.915 176.600 0.025 0.000 1.050 289 K CA 1.031 57.346 56.287 0.046 0.000 0.938 289 K CB -0.377 32.152 32.500 0.048 0.000 0.718 289 K HN 0.203 nan 8.250 nan 0.000 0.442 290 L N -0.050 121.181 121.223 0.013 0.000 2.341 290 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 290 L C 1.391 178.233 176.870 -0.046 0.000 1.115 290 L CA 0.056 54.885 54.840 -0.020 0.000 0.820 290 L CB 0.014 42.050 42.059 -0.038 0.000 0.944 290 L HN 0.016 nan 8.230 nan 0.000 0.452 291 A N -0.174 122.631 122.820 -0.025 0.000 3.181 291 A HA 0.137 4.456 4.320 -0.000 0.000 0.293 291 A C 1.353 178.971 177.584 0.057 0.000 1.346 291 A CA -0.163 51.843 52.037 -0.050 0.000 1.018 291 A CB -0.131 18.864 19.000 -0.008 0.000 1.093 291 A HN 0.069 nan 8.150 nan 0.000 0.629 292 K N 0.744 121.161 120.400 0.027 0.000 2.426 292 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 292 K C -0.194 176.431 176.600 0.042 0.000 1.028 292 K CA 0.639 56.951 56.287 0.042 0.000 1.047 292 K CB 0.242 32.757 32.500 0.025 0.000 0.821 292 K HN 0.541 nan 8.250 nan 0.000 0.513 293 D N -0.982 119.435 120.400 0.029 0.000 2.937 293 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 293 D C 0.200 176.506 176.300 0.010 0.000 1.274 293 D CA -0.332 53.686 54.000 0.030 0.000 0.869 293 D CB 1.387 42.192 40.800 0.008 0.000 1.675 293 D HN -0.106 nan 8.370 nan 0.000 0.538 294 R N 3.333 123.869 120.500 0.060 0.000 2.136 294 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 294 R C 1.651 177.932 176.300 -0.031 0.000 1.131 294 R CA 2.373 58.505 56.100 0.053 0.000 0.937 294 R CB -0.112 30.244 30.300 0.094 0.000 0.863 294 R HN 0.451 nan 8.270 nan 0.000 0.435 295 K N -0.359 120.032 120.400 -0.016 0.000 2.057 295 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 295 K C 1.995 178.563 176.600 -0.054 0.000 1.049 295 K CA 1.747 58.015 56.287 -0.032 0.000 0.931 295 K CB -0.257 32.232 32.500 -0.019 0.000 0.714 295 K HN 0.319 nan 8.250 nan 0.000 0.440 296 V N -0.395 119.486 119.914 -0.054 0.000 2.407 296 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 296 V C 2.087 178.126 176.094 -0.092 0.000 1.055 296 V CA 1.352 63.614 62.300 -0.062 0.000 1.049 296 V CB -0.661 31.134 31.823 -0.046 0.000 0.662 296 V HN 0.139 nan 8.190 nan 0.000 0.455 297 L N 0.963 122.105 121.223 -0.134 0.000 2.056 297 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 297 L C 2.569 179.343 176.870 -0.159 0.000 1.078 297 L CA 2.087 56.811 54.840 -0.192 0.000 0.749 297 L CB -0.735 41.092 42.059 -0.387 0.000 0.901 297 L HN 0.399 nan 8.230 nan 0.000 0.433 298 E N -0.552 119.565 120.200 -0.137 0.000 2.110 298 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 298 E C 1.678 178.221 176.600 -0.097 0.000 0.988 298 E CA 1.358 57.697 56.400 -0.101 0.000 0.804 298 E CB -0.110 29.547 29.700 -0.071 0.000 0.745 298 E HN 0.546 nan 8.360 nan 0.000 0.458 299 D N 0.389 120.732 120.400 -0.095 0.000 2.149 299 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 299 D C 1.893 178.109 176.300 -0.140 0.000 0.972 299 D CA 0.633 54.570 54.000 -0.105 0.000 0.835 299 D CB -0.000 40.747 40.800 -0.087 0.000 0.966 299 D HN 0.130 nan 8.370 nan 0.000 0.476 300 I N 1.203 121.697 120.570 -0.126 0.000 2.252 300 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 300 I C 2.425 178.437 176.117 -0.175 0.000 1.102 300 I CA 0.669 61.882 61.300 -0.145 0.000 1.385 300 I CB -1.066 36.901 38.000 -0.055 0.000 1.064 300 I HN -0.111 nan 8.210 nan 0.000 0.414 301 A N 1.191 123.962 122.820 -0.081 0.000 1.933 301 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 301 A C 2.510 180.049 177.584 -0.075 0.000 1.175 301 A CA 2.133 54.163 52.037 -0.012 0.000 0.628 301 A CB -0.787 18.199 19.000 -0.024 0.000 0.814 301 A HN 0.562 nan 8.150 nan 0.000 0.444 302 S N 0.062 115.684 115.700 -0.130 0.000 2.419 302 S HA -0.160 4.309 4.470 -0.000 0.000 0.233 302 S C 1.670 176.150 174.600 -0.200 0.000 1.016 302 S CA 1.433 59.551 58.200 -0.137 0.000 0.974 302 S CB -0.400 62.726 63.200 -0.123 0.000 0.786 302 S HN 0.609 nan 8.310 nan 0.000 0.492 303 K N 0.255 120.441 120.400 -0.358 0.000 2.360 303 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 303 K C 0.326 176.592 176.600 -0.556 0.000 1.046 303 K CA 1.008 56.982 56.287 -0.523 0.000 0.945 303 K CB -0.253 31.802 32.500 -0.741 0.000 0.750 303 K HN 0.576 nan 8.250 nan 0.000 0.464 304 F N 0.281 120.198 119.950 -0.055 0.000 2.668 304 F HA 0.204 4.730 4.527 -0.000 0.000 0.301 304 F C -0.341 175.426 175.800 -0.055 0.000 1.106 304 F CA -0.748 57.221 58.000 -0.053 0.000 1.289 304 F CB -0.120 38.846 39.000 -0.057 0.000 1.006 304 F HN 0.012 nan 8.300 nan 0.000 0.535 305 N N 1.065 119.786 118.700 0.035 0.000 2.747 305 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 305 N C -0.828 174.680 175.510 -0.003 0.000 1.107 305 N CA 0.137 53.182 53.050 -0.009 0.000 0.707 305 N CB -1.400 37.089 38.487 0.004 0.000 1.054 305 N HN 0.277 nan 8.380 nan 0.000 0.555 306 L N -0.089 121.143 121.223 0.015 0.000 2.334 306 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 306 L C 0.324 177.184 176.870 -0.018 0.000 1.018 306 L CA -0.702 54.147 54.840 0.015 0.000 0.811 306 L CB 1.756 43.847 42.059 0.054 0.000 1.271 306 L HN 0.151 nan 8.230 nan 0.000 0.443 307 Q N 0.730 120.525 119.800 -0.007 0.000 2.377 307 Q HA 0.597 4.937 4.340 -0.000 0.000 0.271 307 Q C -1.766 174.238 176.000 0.006 0.000 1.077 307 Q CA -0.674 55.123 55.803 -0.010 0.000 0.820 307 Q CB 2.685 31.425 28.738 0.005 0.000 1.347 307 Q HN 0.433 nan 8.270 nan 0.000 0.444 308 V N 3.788 123.701 119.914 -0.001 0.000 2.459 308 V HA 0.587 4.706 4.120 -0.000 0.000 0.295 308 V C -0.301 175.824 176.094 0.051 0.000 1.029 308 V CA -0.531 61.784 62.300 0.026 0.000 0.874 308 V CB 1.620 33.430 31.823 -0.023 0.000 0.985 308 V HN 0.784 nan 8.190 nan 0.000 0.438 309 R N 1.874 122.426 120.500 0.088 0.000 2.888 309 R HA 0.699 5.039 4.340 -0.000 0.000 0.266 309 R C 0.299 176.650 176.300 0.084 0.000 1.020 309 R CA -0.624 55.511 56.100 0.059 0.000 0.963 309 R CB 1.879 32.200 30.300 0.035 0.000 1.197 309 R HN 0.860 nan 8.270 nan 0.000 0.481 310 G N -0.495 108.322 108.800 0.029 0.000 2.651 310 G HA2 0.053 4.012 3.960 -0.000 0.000 0.260 310 G HA3 0.053 4.012 3.960 -0.000 0.000 0.260 310 G C 0.568 175.407 174.900 -0.101 0.000 1.216 310 G CA -0.387 44.686 45.100 -0.046 0.000 0.913 310 G HN 0.535 nan 8.290 nan 0.000 0.535 311 T N -0.110 114.324 114.554 -0.199 0.000 2.833 311 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 311 T C 2.002 176.677 174.700 -0.041 0.000 1.054 311 T CA 1.034 62.956 62.100 -0.298 0.000 1.135 311 T CB -0.043 68.669 68.868 -0.261 0.000 0.869 311 T HN 0.426 nan 8.240 nan 0.000 0.466 312 R N 0.851 121.394 120.500 0.070 0.000 2.388 312 R HA 0.443 4.783 4.340 -0.000 0.000 0.247 312 R C 1.027 177.434 176.300 0.178 0.000 0.931 312 R CA 0.029 56.239 56.100 0.184 0.000 1.082 312 R CB 0.430 30.811 30.300 0.135 0.000 1.135 312 R HN 0.428 nan 8.270 nan 0.000 0.525 313 G N 1.855 110.739 108.800 0.140 0.000 2.483 313 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.521 313 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.521 313 G C -0.940 174.004 174.900 0.073 0.000 1.278 313 G CA -0.823 44.361 45.100 0.141 0.000 0.965 313 G HN 0.383 nan 8.290 nan 0.000 0.504 314 E N -0.642 119.575 120.200 0.029 0.000 2.437 314 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 314 E C 0.422 176.962 176.600 -0.100 0.000 1.030 314 E CA 0.465 56.770 56.400 -0.160 0.000 0.934 314 E CB 0.005 29.517 29.700 -0.314 0.000 0.943 314 E HN 1.193 nan 8.360 nan 0.000 0.444 315 H N -1.070 118.035 119.070 0.058 0.000 2.903 315 H HA -0.181 4.375 4.556 -0.000 0.000 0.285 315 H C -0.525 174.858 175.328 0.092 0.000 1.231 315 H CA 1.080 57.185 56.048 0.094 0.000 1.135 315 H CB -2.043 27.827 29.762 0.180 0.000 1.328 315 H HN 0.840 nan 8.280 nan 0.000 0.388 316 T N -2.924 111.699 114.554 0.116 0.000 2.865 316 T HA 0.585 4.935 4.350 -0.000 0.000 0.294 316 T C -0.147 174.574 174.700 0.036 0.000 1.119 316 T CA -1.296 60.852 62.100 0.080 0.000 1.007 316 T CB 3.219 72.129 68.868 0.070 0.000 1.225 316 T HN 0.145 nan 8.240 nan 0.000 0.515 317 E N 1.218 121.423 120.200 0.007 0.000 2.280 317 E HA 0.456 4.806 4.350 -0.000 0.000 0.261 317 E C 0.160 176.681 176.600 -0.133 0.000 1.088 317 E CA -0.540 55.839 56.400 -0.035 0.000 0.915 317 E CB 1.516 31.200 29.700 -0.026 0.000 1.141 317 E HN 0.855 nan 8.360 nan 0.000 0.433 318 S N 0.358 115.901 115.700 -0.262 0.000 2.565 318 S HA 0.261 4.730 4.470 -0.000 0.000 0.276 318 S C -0.081 174.340 174.600 -0.298 0.000 1.326 318 S CA -0.579 57.322 58.200 -0.497 0.000 1.045 318 S CB 0.723 63.200 63.200 -1.206 0.000 0.918 318 S HN 0.329 nan 8.310 nan 0.000 0.505 319 E N 0.756 120.801 120.200 -0.259 0.000 2.176 319 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 319 E C 0.608 177.120 176.600 -0.147 0.000 0.893 319 E CA -0.688 55.621 56.400 -0.153 0.000 0.761 319 E CB 1.409 31.053 29.700 -0.093 0.000 1.133 319 E HN 1.067 nan 8.360 nan 0.000 0.409 320 G N 2.447 111.187 108.800 -0.100 0.000 2.225 320 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 320 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 320 G C 0.902 175.756 174.900 -0.077 0.000 1.024 320 G CA 0.635 45.693 45.100 -0.069 0.000 0.784 320 G HN 1.193 nan 8.290 nan 0.000 0.507 321 G N -2.996 105.728 108.800 -0.126 0.000 2.148 321 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.254 321 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.254 321 G C 0.356 175.185 174.900 -0.118 0.000 0.981 321 G CA 0.579 45.627 45.100 -0.088 0.000 0.670 321 G HN 1.682 nan 8.290 nan 0.000 0.528 322 V N 0.895 120.663 119.914 -0.244 0.000 2.385 322 V HA 0.590 4.709 4.120 -0.000 0.000 0.269 322 V C 0.080 175.937 176.094 -0.395 0.000 1.043 322 V CA -0.678 61.493 62.300 -0.215 0.000 0.906 322 V CB 0.540 32.225 31.823 -0.231 0.000 0.995 322 V HN 0.247 nan 8.190 nan 0.000 0.467 323 Y N 1.967 122.190 120.300 -0.127 0.000 2.487 323 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 323 Y C 0.297 176.135 175.900 -0.103 0.000 1.076 323 Y CA -0.959 57.071 58.100 -0.117 0.000 1.115 323 Y CB 1.445 39.878 38.460 -0.045 0.000 1.235 323 Y HN 0.581 nan 8.280 nan 0.000 0.468 324 D N 3.033 123.500 120.400 0.112 0.000 2.317 324 D HA 0.327 4.967 4.640 -0.000 0.000 0.234 324 D C -1.002 175.385 176.300 0.145 0.000 1.112 324 D CA 0.030 54.138 54.000 0.179 0.000 0.840 324 D CB 0.336 41.241 40.800 0.174 0.000 1.078 324 D HN 0.469 nan 8.370 nan 0.000 0.486 325 I N 2.803 123.447 120.570 0.124 0.000 2.465 325 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 325 I C -0.030 176.121 176.117 0.056 0.000 1.014 325 I CA -0.629 60.714 61.300 0.072 0.000 1.093 325 I CB 1.830 39.859 38.000 0.048 0.000 1.267 325 I HN 0.404 nan 8.210 nan 0.000 0.431 326 S N 4.126 119.852 115.700 0.043 0.000 2.638 326 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 326 S C -0.981 173.636 174.600 0.028 0.000 1.157 326 S CA -1.147 57.075 58.200 0.037 0.000 0.826 326 S CB 1.705 64.934 63.200 0.049 0.000 1.139 326 S HN 0.668 nan 8.310 nan 0.000 0.474 327 N N 0.775 119.490 118.700 0.025 0.000 2.458 327 N HA 0.051 4.791 4.740 -0.000 0.000 0.258 327 N C 0.363 175.895 175.510 0.036 0.000 1.219 327 N CA -0.342 52.722 53.050 0.024 0.000 0.902 327 N CB 1.180 39.681 38.487 0.025 0.000 1.076 327 N HN 0.859 nan 8.380 nan 0.000 0.455 328 K N 2.313 122.712 120.400 -0.002 0.000 2.098 328 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 328 K C 0.202 176.789 176.600 -0.022 0.000 1.051 328 K CA 0.364 56.625 56.287 -0.044 0.000 0.957 328 K CB 0.243 32.624 32.500 -0.198 0.000 0.738 328 K HN 0.535 nan 8.250 nan 0.000 0.447 329 R N 0.668 121.164 120.500 -0.006 0.000 2.390 329 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 329 R C 0.663 177.121 176.300 0.263 0.000 1.070 329 R CA -0.085 56.096 56.100 0.134 0.000 1.014 329 R CB 0.871 31.225 30.300 0.090 0.000 1.007 329 R HN 0.207 nan 8.270 nan 0.000 0.466 330 R N 1.193 121.970 120.500 0.461 0.000 2.568 330 R HA 0.148 4.488 4.340 -0.000 0.000 0.254 330 R C -0.265 176.036 176.300 0.001 0.000 0.925 330 R CA -0.316 55.917 56.100 0.221 0.000 1.025 330 R CB 0.391 30.831 30.300 0.232 0.000 1.428 330 R HN 0.270 nan 8.270 nan 0.000 0.573 331 L N 0.146 121.202 121.223 -0.277 0.000 2.329 331 L HA 0.603 4.943 4.340 -0.000 0.000 0.279 331 L C 0.618 177.449 176.870 -0.066 0.000 1.014 331 L CA 0.606 55.175 54.840 -0.452 0.000 0.814 331 L CB 1.871 43.188 42.059 -1.236 0.000 1.257 331 L HN 0.364 nan 8.230 nan 0.000 0.424 332 G N 3.673 112.666 108.800 0.322 0.000 2.157 332 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.248 332 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.248 332 G C -0.396 174.602 174.900 0.164 0.000 0.979 332 G CA 0.451 45.756 45.100 0.340 0.000 0.650 332 G HN 1.164 nan 8.290 nan 0.000 0.529 333 L N -2.326 118.978 121.223 0.134 0.000 2.415 333 L HA 0.945 5.285 4.340 -0.000 0.000 0.256 333 L C 0.309 177.235 176.870 0.094 0.000 1.010 333 L CA -0.533 54.361 54.840 0.090 0.000 0.826 333 L CB 1.461 43.585 42.059 0.110 0.000 1.405 333 L HN 0.359 nan 8.230 nan 0.000 0.410 334 T N -2.377 112.223 114.554 0.077 0.000 2.788 334 T HA 0.290 4.640 4.350 -0.000 0.000 0.287 334 T C 0.789 175.599 174.700 0.184 0.000 1.007 334 T CA 0.046 62.210 62.100 0.107 0.000 1.005 334 T CB 1.272 70.210 68.868 0.117 0.000 1.012 334 T HN 0.800 nan 8.240 nan 0.000 0.530 335 E N -0.307 120.018 120.200 0.209 0.000 2.058 335 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 335 E C 1.630 178.429 176.600 0.332 0.000 0.997 335 E CA 1.453 58.034 56.400 0.302 0.000 0.801 335 E CB -0.654 29.253 29.700 0.345 0.000 0.746 335 E HN 0.744 nan 8.360 nan 0.000 0.450 336 Y N 1.492 121.936 120.300 0.241 0.000 2.165 336 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 336 Y C 2.021 177.954 175.900 0.056 0.000 1.155 336 Y CA 2.004 60.198 58.100 0.157 0.000 1.164 336 Y CB -0.163 38.390 38.460 0.155 0.000 0.978 336 Y HN 0.070 nan 8.280 nan 0.000 0.513 337 Q N -0.610 119.237 119.800 0.077 0.000 2.167 337 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 337 Q C 2.493 178.454 176.000 -0.066 0.000 0.970 337 Q CA 1.148 56.934 55.803 -0.029 0.000 0.855 337 Q CB -0.287 28.499 28.738 0.080 0.000 0.911 337 Q HN 0.603 nan 8.270 nan 0.000 0.438 338 A N 0.290 123.112 122.820 0.003 0.000 1.873 338 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 338 A C 2.226 179.767 177.584 -0.072 0.000 1.186 338 A CA 1.266 53.309 52.037 0.011 0.000 0.616 338 A CB -0.888 18.167 19.000 0.092 0.000 0.823 338 A HN 0.275 nan 8.150 nan 0.000 0.442 339 V N 0.048 119.869 119.914 -0.156 0.000 2.407 339 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 339 V C 2.557 178.470 176.094 -0.302 0.000 1.055 339 V CA 2.010 64.142 62.300 -0.280 0.000 1.049 339 V CB -0.719 30.741 31.823 -0.605 0.000 0.662 339 V HN 0.486 nan 8.190 nan 0.000 0.455 340 R N -0.075 120.197 120.500 -0.380 0.000 2.092 340 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 340 R C 2.154 178.340 176.300 -0.190 0.000 1.119 340 R CA 1.539 57.432 56.100 -0.345 0.000 0.970 340 R CB -0.502 29.523 30.300 -0.458 0.000 0.864 340 R HN 0.668 nan 8.270 nan 0.000 0.440 341 E N 0.164 120.286 120.200 -0.131 0.000 2.110 341 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 341 E C 1.938 178.499 176.600 -0.066 0.000 0.988 341 E CA 0.729 57.089 56.400 -0.067 0.000 0.804 341 E CB -0.095 29.592 29.700 -0.021 0.000 0.745 341 E HN 0.133 nan 8.360 nan 0.000 0.458 342 M N 1.163 120.718 119.600 -0.076 0.000 2.099 342 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 342 M C 2.299 178.546 176.300 -0.089 0.000 1.067 342 M CA 1.681 56.944 55.300 -0.062 0.000 1.124 342 M CB -0.456 32.114 32.600 -0.050 0.000 1.353 342 M HN 0.036 nan 8.290 nan 0.000 0.410 343 Q N -0.006 119.723 119.800 -0.119 0.000 2.061 343 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 343 Q C 1.330 177.253 176.000 -0.129 0.000 0.984 343 Q CA 2.293 58.025 55.803 -0.118 0.000 0.846 343 Q CB -0.131 28.525 28.738 -0.137 0.000 0.902 343 Q HN 0.475 nan 8.270 nan 0.000 0.421 344 D N -0.425 119.891 120.400 -0.140 0.000 2.144 344 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 344 D C 1.737 177.893 176.300 -0.241 0.000 0.984 344 D CA 1.409 55.311 54.000 -0.162 0.000 0.834 344 D CB -0.577 40.145 40.800 -0.130 0.000 0.955 344 D HN 0.503 nan 8.370 nan 0.000 0.465 345 G N 0.874 109.547 108.800 -0.212 0.000 2.402 345 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 345 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 345 G C 1.576 176.297 174.900 -0.298 0.000 1.162 345 G CA 0.115 45.031 45.100 -0.307 0.000 0.777 345 G HN 0.158 nan 8.290 nan 0.000 0.539 346 I N 0.836 121.301 120.570 -0.175 0.000 2.315 346 I HA -0.047 4.122 4.170 -0.000 0.000 0.248 346 I C 2.803 178.804 176.117 -0.194 0.000 1.117 346 I CA 0.751 61.962 61.300 -0.148 0.000 1.404 346 I CB -0.954 36.995 38.000 -0.086 0.000 1.071 346 I HN 0.161 nan 8.210 nan 0.000 0.419 347 L N 0.210 121.316 121.223 -0.195 0.000 2.042 347 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 347 L C 2.623 179.347 176.870 -0.243 0.000 1.076 347 L CA 1.300 56.029 54.840 -0.186 0.000 0.749 347 L CB -0.462 41.506 42.059 -0.153 0.000 0.893 347 L HN 0.213 nan 8.230 nan 0.000 0.432 348 E N -0.369 119.619 120.200 -0.354 0.000 2.072 348 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 348 E C 2.240 178.637 176.600 -0.339 0.000 0.982 348 E CA 1.191 57.332 56.400 -0.431 0.000 0.803 348 E CB -0.209 28.992 29.700 -0.833 0.000 0.755 348 E HN 0.500 nan 8.360 nan 0.000 0.453 349 M N -0.053 119.357 119.600 -0.317 0.000 2.213 349 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 349 M C 1.958 178.120 176.300 -0.231 0.000 1.062 349 M CA 0.912 56.110 55.300 -0.171 0.000 1.105 349 M CB -0.213 32.327 32.600 -0.101 0.000 1.385 349 M HN 0.055 nan 8.290 nan 0.000 0.417 350 I N 0.569 120.951 120.570 -0.313 0.000 2.315 350 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 350 I C 2.133 178.045 176.117 -0.341 0.000 1.117 350 I CA 1.606 62.607 61.300 -0.499 0.000 1.404 350 I CB -0.650 37.042 38.000 -0.515 0.000 1.071 350 I HN 0.174 nan 8.210 nan 0.000 0.419 351 K N -0.208 120.061 120.400 -0.219 0.000 2.057 351 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 351 K C 2.125 178.663 176.600 -0.103 0.000 1.049 351 K CA 1.543 57.748 56.287 -0.135 0.000 0.931 351 K CB -0.286 32.147 32.500 -0.111 0.000 0.714 351 K HN 0.266 nan 8.250 nan 0.000 0.440 352 M N 0.388 119.929 119.600 -0.099 0.000 2.132 352 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 352 M C 2.256 178.523 176.300 -0.055 0.000 1.065 352 M CA 1.431 56.702 55.300 -0.048 0.000 1.122 352 M CB -0.129 32.468 32.600 -0.005 0.000 1.365 352 M HN 0.075 nan 8.290 nan 0.000 0.411 353 E N 1.067 121.203 120.200 -0.106 0.000 2.051 353 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 353 E C 1.708 178.297 176.600 -0.018 0.000 0.991 353 E CA 1.673 58.028 56.400 -0.075 0.000 0.799 353 E CB -0.023 29.577 29.700 -0.167 0.000 0.748 353 E HN 0.329 nan 8.360 nan 0.000 0.449 354 K N -0.356 120.021 120.400 -0.039 0.000 2.103 354 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 354 K C 1.975 178.592 176.600 0.027 0.000 1.048 354 K CA 1.186 57.496 56.287 0.038 0.000 0.930 354 K CB -0.138 32.382 32.500 0.033 0.000 0.716 354 K HN 0.221 nan 8.250 nan 0.000 0.444 355 A N 0.983 123.805 122.820 0.004 0.000 2.169 355 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 355 A C 0.934 178.524 177.584 0.010 0.000 1.153 355 A CA 0.264 52.306 52.037 0.007 0.000 0.756 355 A CB -0.068 18.931 19.000 -0.001 0.000 0.813 355 A HN 0.269 nan 8.150 nan 0.000 0.471 356 A N -0.580 122.247 122.820 0.011 0.000 2.386 356 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 356 A C 0.381 177.977 177.584 0.019 0.000 1.082 356 A CA 0.466 52.511 52.037 0.013 0.000 0.789 356 A CB 0.190 19.196 19.000 0.011 0.000 1.025 356 A HN 1.866 nan 8.150 nan 0.000 0.490 357 A N 0.000 122.829 122.820 0.016 0.000 2.254 357 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 357 A CA 0.000 52.047 52.037 0.017 0.000 0.836 357 A CB 0.000 19.010 19.000 0.017 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486