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 1vlu_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXSSSQQIAK NARKAGNILK TISNEGRSDI LYKIHDALKA NAHAIEEANK DATA SEQUENCE IDLAVAKETG LADSLLKRLD LFKGDKFEVX LQGIKDVAEL EDPVGKVKXA DATA SEQUENCE RELDDGLTLY QVTAPVGVLL VIFESRPEVI ANITALSIKS GNAAILKGGK DATA SEQUENCE ESVNTFREXA KIVNDTIAQF QSETGVPVGS VQLIETRXXV SDLLDQDEYI DATA SEQUENCE DLVVPRGSNA LVRKIKDTTK IPVLGHADGI CSIYLDEDAD LIKAKRISLD DATA SEQUENCE AKTNXXXXCN AXETLLINPK FSKWWEVLEN LTLEGGVTIH ATKDLKTAYF DATA SEQUENCE DKLNELGKLT EAIQCKTVXX XXXXXXXXXX XSLDLAAKFV TSTESAIQHI DATA SEQUENCE NTHSSRHTDA IVTENKANAE KFXKGVDSSG VYWNASTRFA DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXVGLDGLV SYQYQIRGDG QVASDY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.341 175.328 0.021 0.000 0.993 0 H CA 0.000 56.057 56.048 0.016 0.000 1.023 0 H CB 0.000 29.769 29.762 0.012 0.000 1.292 3 S N 1.033 116.762 115.700 0.049 0.000 2.359 3 S HA -0.123 4.339 4.470 -0.013 0.000 0.223 3 S C 1.870 176.483 174.600 0.022 0.000 1.039 3 S CA 2.414 60.632 58.200 0.031 0.000 1.042 3 S CB -0.940 62.274 63.200 0.023 0.000 0.915 3 S HN 0.781 nan 8.310 nan 0.000 0.439 4 S N 1.051 116.767 115.700 0.027 0.000 2.383 4 S HA -0.081 4.381 4.470 -0.013 0.000 0.227 4 S C 1.958 176.578 174.600 0.034 0.000 1.026 4 S CA 0.912 59.130 58.200 0.030 0.000 0.981 4 S CB -0.353 62.869 63.200 0.036 0.000 0.818 4 S HN 0.575 nan 8.310 nan 0.000 0.472 5 Q N 0.489 120.316 119.800 0.046 0.000 2.079 5 Q HA -0.157 4.175 4.340 -0.013 0.000 0.200 5 Q C 2.358 178.313 176.000 -0.075 0.000 0.974 5 Q CA 1.260 57.091 55.803 0.048 0.000 0.840 5 Q CB -0.186 28.612 28.738 0.099 0.000 0.898 5 Q HN 0.387 nan 8.270 nan 0.000 0.430 6 Q N 0.942 120.713 119.800 -0.048 0.000 2.083 6 Q HA -0.085 4.247 4.340 -0.013 0.000 0.198 6 Q C 1.780 177.723 176.000 -0.095 0.000 0.969 6 Q CA 1.210 56.964 55.803 -0.081 0.000 0.838 6 Q CB -0.141 28.577 28.738 -0.034 0.000 0.900 6 Q HN 0.367 nan 8.270 nan 0.000 0.436 7 I N 0.094 120.633 120.570 -0.052 0.000 2.118 7 I HA -0.344 3.818 4.170 -0.013 0.000 0.241 7 I C 2.177 178.255 176.117 -0.065 0.000 1.070 7 I CA 1.348 62.626 61.300 -0.036 0.000 1.327 7 I CB -0.518 37.482 38.000 0.000 0.000 1.034 7 I HN 0.292 nan 8.210 nan 0.000 0.405 8 A N 0.263 123.036 122.820 -0.080 0.000 1.933 8 A HA -0.254 4.058 4.320 -0.013 0.000 0.218 8 A C 2.375 179.780 177.584 -0.298 0.000 1.175 8 A CA 1.877 53.862 52.037 -0.087 0.000 0.628 8 A CB -0.518 18.515 19.000 0.056 0.000 0.814 8 A HN 0.379 nan 8.150 nan 0.000 0.444 9 K N -0.328 119.730 120.400 -0.571 0.000 2.026 9 K HA -0.180 4.132 4.320 -0.013 0.000 0.208 9 K C 1.647 178.077 176.600 -0.283 0.000 1.048 9 K CA 1.564 57.432 56.287 -0.698 0.000 0.929 9 K CB -0.211 31.901 32.500 -0.646 0.000 0.713 9 K HN 0.405 nan 8.250 nan 0.000 0.439 10 N N 0.882 119.475 118.700 -0.179 0.000 2.166 10 N HA -0.151 4.582 4.740 -0.013 0.000 0.186 10 N C 1.636 177.111 175.510 -0.057 0.000 1.019 10 N CA 1.325 54.320 53.050 -0.091 0.000 0.856 10 N CB -0.409 38.041 38.487 -0.061 0.000 0.993 10 N HN 0.312 nan 8.380 nan 0.000 0.426 11 A N 1.195 123.982 122.820 -0.054 0.000 1.902 11 A HA -0.138 4.174 4.320 -0.013 0.000 0.217 11 A C 2.291 179.873 177.584 -0.004 0.000 1.181 11 A CA 1.350 53.378 52.037 -0.016 0.000 0.623 11 A CB -0.506 18.495 19.000 0.003 0.000 0.818 11 A HN 0.227 nan 8.150 nan 0.000 0.443 12 R N -0.190 120.304 120.500 -0.010 0.000 2.081 12 R HA -0.127 4.206 4.340 -0.013 0.000 0.235 12 R C 2.153 178.464 176.300 0.017 0.000 1.131 12 R CA 1.767 57.886 56.100 0.032 0.000 0.960 12 R CB -0.204 30.152 30.300 0.093 0.000 0.856 12 R HN 0.537 nan 8.270 nan 0.000 0.436 13 K N -0.206 120.188 120.400 -0.010 0.000 2.026 13 K HA -0.106 4.206 4.320 -0.013 0.000 0.208 13 K C 2.128 178.728 176.600 -0.000 0.000 1.048 13 K CA 1.412 57.695 56.287 -0.006 0.000 0.929 13 K CB -0.198 32.289 32.500 -0.021 0.000 0.713 13 K HN 0.186 nan 8.250 nan 0.000 0.439 14 A N 1.323 124.141 122.820 -0.004 0.000 1.883 14 A HA -0.144 4.169 4.320 -0.013 0.000 0.217 14 A C 2.444 180.031 177.584 0.006 0.000 1.186 14 A CA 2.118 54.156 52.037 0.001 0.000 0.624 14 A CB -1.354 17.646 19.000 0.001 0.000 0.822 14 A HN 0.459 nan 8.150 nan 0.000 0.444 15 G N -0.295 108.510 108.800 0.009 0.000 2.422 15 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.218 15 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.218 15 G C 1.363 176.270 174.900 0.012 0.000 1.146 15 G CA 1.046 46.153 45.100 0.011 0.000 0.769 15 G HN 0.527 nan 8.290 nan 0.000 0.547 16 N N 0.262 118.971 118.700 0.015 0.000 2.453 16 N HA 0.022 4.754 4.740 -0.013 0.000 0.183 16 N C 2.048 177.564 175.510 0.011 0.000 1.041 16 N CA 0.521 53.581 53.050 0.016 0.000 0.900 16 N CB 0.030 38.529 38.487 0.021 0.000 0.961 16 N HN 0.403 nan 8.380 nan 0.000 0.443 17 I N -0.454 120.121 120.570 0.008 0.000 2.556 17 I HA -0.109 4.053 4.170 -0.013 0.000 0.251 17 I C 2.008 178.128 176.117 0.005 0.000 1.105 17 I CA 0.151 61.455 61.300 0.007 0.000 1.436 17 I CB -0.080 37.924 38.000 0.007 0.000 1.139 17 I HN -0.022 nan 8.210 nan 0.000 0.438 18 L N 2.228 123.453 121.223 0.004 0.000 2.043 18 L HA -0.246 4.087 4.340 -0.013 0.000 0.212 18 L C 2.574 179.442 176.870 -0.004 0.000 1.075 18 L CA 1.993 56.833 54.840 -0.000 0.000 0.752 18 L CB -0.779 41.280 42.059 -0.001 0.000 0.891 18 L HN 0.269 nan 8.230 nan 0.000 0.432 19 K N -1.392 119.007 120.400 -0.002 0.000 2.281 19 K HA -0.142 4.170 4.320 -0.013 0.000 0.203 19 K C 1.358 177.955 176.600 -0.006 0.000 1.046 19 K CA 1.721 58.005 56.287 -0.005 0.000 0.938 19 K CB -0.763 31.736 32.500 -0.002 0.000 0.737 19 K HN 0.560 nan 8.250 nan 0.000 0.458 20 T N -1.352 113.200 114.554 -0.002 0.000 3.069 20 T HA 0.261 4.603 4.350 -0.013 0.000 0.252 20 T C 0.625 175.324 174.700 -0.003 0.000 1.053 20 T CA -0.684 61.415 62.100 -0.002 0.000 0.964 20 T CB -0.006 68.863 68.868 0.001 0.000 1.005 20 T HN -0.027 nan 8.240 nan 0.000 0.532 21 I N 3.971 124.539 120.570 -0.003 0.000 2.519 21 I HA 0.300 4.462 4.170 -0.013 0.000 0.287 21 I C 1.163 177.277 176.117 -0.006 0.000 1.047 21 I CA -0.770 60.528 61.300 -0.002 0.000 1.381 21 I CB 0.831 38.831 38.000 -0.000 0.000 1.417 21 I HN 0.399 nan 8.210 nan 0.000 0.540 22 S N 4.220 119.918 115.700 -0.004 0.000 2.576 22 S HA -0.014 4.448 4.470 -0.013 0.000 0.272 22 S C 1.059 175.652 174.600 -0.011 0.000 1.352 22 S CA -0.195 58.001 58.200 -0.007 0.000 1.021 22 S CB 0.482 63.680 63.200 -0.003 0.000 0.887 22 S HN 0.652 nan 8.310 nan 0.000 0.542 23 N N 0.945 119.637 118.700 -0.013 0.000 2.149 23 N HA -0.135 4.597 4.740 -0.013 0.000 0.188 23 N C 1.762 177.265 175.510 -0.012 0.000 1.019 23 N CA 1.691 54.730 53.050 -0.018 0.000 0.857 23 N CB -0.305 38.172 38.487 -0.017 0.000 0.997 23 N HN 0.675 nan 8.380 nan 0.000 0.426 24 E N -1.197 119.003 120.200 -0.000 0.000 2.110 24 E HA -0.056 4.287 4.350 -0.013 0.000 0.193 24 E C 2.115 178.722 176.600 0.012 0.000 0.988 24 E CA 1.041 57.449 56.400 0.013 0.000 0.804 24 E CB -1.293 28.415 29.700 0.013 0.000 0.745 24 E HN 0.680 nan 8.360 nan 0.000 0.458 25 G N 0.752 109.554 108.800 0.004 0.000 2.394 25 G HA2 -0.257 3.696 3.960 -0.013 0.000 0.214 25 G HA3 -0.257 3.696 3.960 -0.013 0.000 0.214 25 G C 1.678 176.572 174.900 -0.010 0.000 1.176 25 G CA 0.701 45.804 45.100 0.004 0.000 0.786 25 G HN 0.300 nan 8.290 nan 0.000 0.533 26 R N 0.433 120.920 120.500 -0.022 0.000 2.092 26 R HA 0.009 4.342 4.340 -0.013 0.000 0.231 26 R C 2.947 179.200 176.300 -0.078 0.000 1.119 26 R CA 1.373 57.448 56.100 -0.042 0.000 0.970 26 R CB -0.235 30.040 30.300 -0.042 0.000 0.864 26 R HN 0.300 nan 8.270 nan 0.000 0.440 27 S N 0.733 116.384 115.700 -0.082 0.000 2.406 27 S HA -0.136 4.327 4.470 -0.013 0.000 0.228 27 S C 1.372 175.871 174.600 -0.168 0.000 1.020 27 S CA 1.296 59.399 58.200 -0.162 0.000 0.965 27 S CB -0.194 62.949 63.200 -0.096 0.000 0.798 27 S HN 0.303 nan 8.310 nan 0.000 0.488 28 D N 1.529 121.921 120.400 -0.013 0.000 2.097 28 D HA -0.078 4.555 4.640 -0.013 0.000 0.195 28 D C 1.737 178.019 176.300 -0.031 0.000 0.989 28 D CA 0.632 54.667 54.000 0.059 0.000 0.827 28 D CB -0.296 40.520 40.800 0.026 0.000 0.966 28 D HN 0.205 nan 8.370 nan 0.000 0.456 29 I N 0.405 120.938 120.570 -0.063 0.000 2.454 29 I HA -0.152 4.010 4.170 -0.013 0.000 0.254 29 I C 1.985 178.048 176.117 -0.089 0.000 1.156 29 I CA 0.931 62.189 61.300 -0.070 0.000 1.433 29 I CB -0.242 37.746 38.000 -0.019 0.000 1.082 29 I HN 0.147 nan 8.210 nan 0.000 0.432 30 L N -1.482 119.651 121.223 -0.151 0.000 2.141 30 L HA -0.211 4.121 4.340 -0.013 0.000 0.209 30 L C 2.330 179.094 176.870 -0.178 0.000 1.094 30 L CA 1.059 55.780 54.840 -0.200 0.000 0.763 30 L CB -0.826 41.051 42.059 -0.304 0.000 0.908 30 L HN 0.206 nan 8.230 nan 0.000 0.437 31 Y N 0.542 120.789 120.300 -0.088 0.000 2.200 31 Y HA -0.149 4.392 4.550 -0.014 0.000 0.290 31 Y C 2.631 178.483 175.900 -0.081 0.000 1.137 31 Y CA 0.789 58.826 58.100 -0.104 0.000 1.163 31 Y CB -0.322 38.053 38.460 -0.141 0.000 0.988 31 Y HN 0.016 nan 8.280 nan 0.000 0.518 32 K N 0.247 120.639 120.400 -0.014 0.000 2.057 32 K HA -0.109 4.203 4.320 -0.013 0.000 0.207 32 K C 2.121 178.720 176.600 -0.002 0.000 1.049 32 K CA 1.275 57.477 56.287 -0.143 0.000 0.931 32 K CB -0.797 31.401 32.500 -0.502 0.000 0.714 32 K HN 0.379 nan 8.250 nan 0.000 0.440 33 I N 0.314 120.892 120.570 0.014 0.000 2.252 33 I HA -0.279 3.883 4.170 -0.013 0.000 0.245 33 I C 2.628 178.774 176.117 0.048 0.000 1.102 33 I CA 1.264 62.584 61.300 0.033 0.000 1.385 33 I CB -0.379 37.621 38.000 -0.001 0.000 1.064 33 I HN 0.270 nan 8.210 nan 0.000 0.414 34 H N 1.116 120.166 119.070 -0.033 0.000 2.352 34 H HA -0.222 4.326 4.556 -0.014 0.000 0.299 34 H C 1.756 177.087 175.328 0.006 0.000 1.097 34 H CA 2.251 58.281 56.048 -0.031 0.000 1.311 34 H CB 0.062 29.818 29.762 -0.011 0.000 1.377 34 H HN 0.233 nan 8.280 nan 0.000 0.504 35 D N 0.281 120.809 120.400 0.213 0.000 2.117 35 D HA -0.076 4.556 4.640 -0.013 0.000 0.198 35 D C 2.317 178.664 176.300 0.078 0.000 0.982 35 D CA 1.348 55.444 54.000 0.160 0.000 0.828 35 D CB -0.688 40.199 40.800 0.144 0.000 0.967 35 D HN 0.575 nan 8.370 nan 0.000 0.464 36 A N 0.574 123.443 122.820 0.082 0.000 1.933 36 A HA -0.107 4.206 4.320 -0.013 0.000 0.218 36 A C 2.342 179.973 177.584 0.078 0.000 1.175 36 A CA 0.912 53.003 52.037 0.090 0.000 0.628 36 A CB -0.744 18.320 19.000 0.107 0.000 0.814 36 A HN 0.200 nan 8.150 nan 0.000 0.444 37 L N -0.837 120.413 121.223 0.045 0.000 2.093 37 L HA -0.151 4.181 4.340 -0.013 0.000 0.208 37 L C 2.608 179.586 176.870 0.181 0.000 1.085 37 L CA 1.774 56.667 54.840 0.089 0.000 0.755 37 L CB -0.352 41.704 42.059 -0.005 0.000 0.904 37 L HN 0.458 nan 8.230 nan 0.000 0.435 38 K N 0.570 120.993 120.400 0.039 0.000 2.025 38 K HA -0.155 4.157 4.320 -0.013 0.000 0.207 38 K C 2.142 178.831 176.600 0.148 0.000 1.049 38 K CA 1.301 57.651 56.287 0.106 0.000 0.933 38 K CB -0.120 32.342 32.500 -0.063 0.000 0.714 38 K HN 0.226 nan 8.250 nan 0.000 0.438 39 A N 1.260 124.141 122.820 0.102 0.000 2.024 39 A HA -0.119 4.193 4.320 -0.013 0.000 0.220 39 A C 1.287 178.930 177.584 0.098 0.000 1.164 39 A CA 1.469 53.562 52.037 0.093 0.000 0.643 39 A CB -0.294 18.756 19.000 0.082 0.000 0.806 39 A HN 0.421 nan 8.150 nan 0.000 0.451 40 N N -0.606 118.166 118.700 0.119 0.000 2.273 40 N HA 0.295 5.027 4.740 -0.013 0.000 0.231 40 N C 1.321 176.896 175.510 0.108 0.000 1.134 40 N CA 0.664 53.778 53.050 0.107 0.000 0.856 40 N CB 0.504 39.048 38.487 0.096 0.000 1.068 40 N HN 0.436 nan 8.380 nan 0.000 0.510 41 A N 0.731 123.628 122.820 0.128 0.000 1.883 41 A HA -0.224 4.088 4.320 -0.013 0.000 0.217 41 A C 2.028 179.508 177.584 -0.173 0.000 1.186 41 A CA 1.227 53.272 52.037 0.014 0.000 0.624 41 A CB -0.806 18.246 19.000 0.087 0.000 0.822 41 A HN 0.432 nan 8.150 nan 0.000 0.444 42 H N -0.086 118.880 119.070 -0.173 0.000 2.353 42 H HA -0.087 4.460 4.556 -0.014 0.000 0.300 42 H C 2.279 177.486 175.328 -0.201 0.000 1.090 42 H CA 1.703 57.617 56.048 -0.224 0.000 1.327 42 H CB -0.127 29.557 29.762 -0.131 0.000 1.383 42 H HN 0.423 nan 8.280 nan 0.000 0.508 43 A N 0.977 123.741 122.820 -0.094 0.000 1.902 43 A HA -0.091 4.221 4.320 -0.013 0.000 0.217 43 A C 2.697 180.202 177.584 -0.131 0.000 1.181 43 A CA 1.291 53.267 52.037 -0.102 0.000 0.623 43 A CB -0.678 18.325 19.000 0.005 0.000 0.818 43 A HN 0.424 nan 8.150 nan 0.000 0.443 44 I N -0.697 119.819 120.570 -0.091 0.000 2.179 44 I HA -0.261 3.902 4.170 -0.013 0.000 0.242 44 I C 2.504 178.547 176.117 -0.123 0.000 1.088 44 I CA 1.802 63.096 61.300 -0.010 0.000 1.357 44 I CB -0.337 37.757 38.000 0.157 0.000 1.051 44 I HN 0.485 nan 8.210 nan 0.000 0.409 45 E N 1.057 120.913 120.200 -0.573 0.000 2.118 45 E HA -0.276 4.066 4.350 -0.013 0.000 0.195 45 E C 2.030 178.326 176.600 -0.507 0.000 0.992 45 E CA 1.524 57.311 56.400 -1.020 0.000 0.804 45 E CB 0.050 28.827 29.700 -1.538 0.000 0.741 45 E HN 0.476 nan 8.360 nan 0.000 0.458 46 E N -0.421 119.513 120.200 -0.443 0.000 2.106 46 E HA -0.159 4.183 4.350 -0.013 0.000 0.192 46 E C 1.956 178.463 176.600 -0.155 0.000 0.984 46 E CA 0.794 57.014 56.400 -0.300 0.000 0.806 46 E CB -0.060 29.455 29.700 -0.309 0.000 0.750 46 E HN 0.360 nan 8.360 nan 0.000 0.458 47 A N 1.435 124.191 122.820 -0.107 0.000 1.929 47 A HA -0.171 4.141 4.320 -0.013 0.000 0.216 47 A C 1.951 179.542 177.584 0.011 0.000 1.176 47 A CA 1.130 53.152 52.037 -0.025 0.000 0.628 47 A CB -0.529 18.479 19.000 0.013 0.000 0.816 47 A HN 0.200 nan 8.150 nan 0.000 0.444 48 N N -0.215 118.502 118.700 0.028 0.000 2.120 48 N HA -0.162 4.571 4.740 -0.013 0.000 0.188 48 N C 1.885 177.415 175.510 0.034 0.000 1.024 48 N CA 1.572 54.670 53.050 0.080 0.000 0.852 48 N CB -0.029 38.577 38.487 0.198 0.000 1.003 48 N HN 0.282 nan 8.380 nan 0.000 0.424 49 K N 0.929 121.311 120.400 -0.029 0.000 2.074 49 K HA -0.088 4.224 4.320 -0.013 0.000 0.209 49 K C 2.135 178.725 176.600 -0.017 0.000 1.048 49 K CA 1.088 57.352 56.287 -0.038 0.000 0.926 49 K CB -0.614 31.834 32.500 -0.088 0.000 0.713 49 K HN 0.345 nan 8.250 nan 0.000 0.444 50 I N 0.887 121.446 120.570 -0.018 0.000 2.208 50 I HA -0.261 3.901 4.170 -0.013 0.000 0.245 50 I C 2.260 178.383 176.117 0.011 0.000 1.097 50 I CA 1.533 62.830 61.300 -0.005 0.000 1.363 50 I CB -0.404 37.594 38.000 -0.004 0.000 1.051 50 I HN 0.242 nan 8.210 nan 0.000 0.413 51 D N 0.857 121.272 120.400 0.026 0.000 2.097 51 D HA -0.128 4.505 4.640 -0.013 0.000 0.195 51 D C 2.383 178.704 176.300 0.035 0.000 0.989 51 D CA 1.291 55.314 54.000 0.038 0.000 0.827 51 D CB -0.295 40.542 40.800 0.062 0.000 0.966 51 D HN 0.267 nan 8.370 nan 0.000 0.456 52 L N 0.699 121.944 121.223 0.037 0.000 2.012 52 L HA -0.187 4.145 4.340 -0.013 0.000 0.210 52 L C 2.575 179.458 176.870 0.022 0.000 1.073 52 L CA 1.394 56.254 54.840 0.034 0.000 0.748 52 L CB -0.483 41.598 42.059 0.037 0.000 0.891 52 L HN -0.021 nan 8.230 nan 0.000 0.431 53 A N -0.529 122.299 122.820 0.014 0.000 1.930 53 A HA -0.122 4.190 4.320 -0.013 0.000 0.217 53 A C 2.333 179.922 177.584 0.009 0.000 1.175 53 A CA 1.597 53.639 52.037 0.009 0.000 0.627 53 A CB -0.754 18.247 19.000 0.002 0.000 0.815 53 A HN 0.202 nan 8.150 nan 0.000 0.443 54 V N -0.160 119.760 119.914 0.010 0.000 2.343 54 V HA -0.243 3.870 4.120 -0.013 0.000 0.247 54 V C 3.054 179.154 176.094 0.010 0.000 1.051 54 V CA 1.931 64.236 62.300 0.009 0.000 1.036 54 V CB -1.205 30.624 31.823 0.009 0.000 0.654 54 V HN 0.611 nan 8.190 nan 0.000 0.451 55 A N -0.046 122.783 122.820 0.015 0.000 1.877 55 A HA -0.209 4.103 4.320 -0.013 0.000 0.216 55 A C 2.472 180.065 177.584 0.014 0.000 1.186 55 A CA 2.180 54.227 52.037 0.016 0.000 0.620 55 A CB -0.537 18.477 19.000 0.023 0.000 0.822 55 A HN 0.427 nan 8.150 nan 0.000 0.443 56 K N -0.224 120.185 120.400 0.015 0.000 2.044 56 K HA -0.172 4.140 4.320 -0.013 0.000 0.210 56 K C 1.913 178.519 176.600 0.010 0.000 1.049 56 K CA 1.863 58.158 56.287 0.014 0.000 0.927 56 K CB -0.704 31.804 32.500 0.013 0.000 0.713 56 K HN 0.818 nan 8.250 nan 0.000 0.443 57 E N 0.107 120.312 120.200 0.008 0.000 2.274 57 E HA -0.053 4.289 4.350 -0.013 0.000 0.194 57 E C 1.348 177.951 176.600 0.006 0.000 0.996 57 E CA 1.182 57.586 56.400 0.006 0.000 0.840 57 E CB -0.064 29.639 29.700 0.005 0.000 0.772 57 E HN 0.675 nan 8.360 nan 0.000 0.491 58 T N -2.207 112.350 114.554 0.006 0.000 2.920 58 T HA 0.425 4.768 4.350 -0.013 0.000 0.292 58 T C 0.748 175.451 174.700 0.006 0.000 1.093 58 T CA -0.589 61.514 62.100 0.005 0.000 0.944 58 T CB 1.061 69.930 68.868 0.002 0.000 1.605 58 T HN -0.004 nan 8.240 nan 0.000 0.590 59 G N 0.401 109.204 108.800 0.005 0.000 2.448 59 G HA2 0.528 4.481 3.960 -0.013 0.000 0.309 59 G HA3 0.528 4.481 3.960 -0.013 0.000 0.309 59 G C -1.192 173.713 174.900 0.008 0.000 1.027 59 G CA -0.314 44.790 45.100 0.007 0.000 1.104 59 G HN 0.600 nan 8.290 nan 0.000 0.428 60 L N 2.148 123.378 121.223 0.012 0.000 2.455 60 L HA 0.715 5.047 4.340 -0.013 0.000 0.264 60 L C 0.222 177.103 176.870 0.019 0.000 0.968 60 L CA -0.561 54.288 54.840 0.015 0.000 0.827 60 L CB 2.196 44.265 42.059 0.017 0.000 1.317 60 L HN 0.577 nan 8.230 nan 0.000 0.407 61 A N 2.198 125.031 122.820 0.021 0.000 2.409 61 A HA 0.251 4.564 4.320 -0.013 0.000 0.267 61 A C 0.607 178.207 177.584 0.026 0.000 1.127 61 A CA -0.237 51.815 52.037 0.024 0.000 0.795 61 A CB 0.021 19.037 19.000 0.027 0.000 1.061 61 A HN 0.857 nan 8.150 nan 0.000 0.502 62 D N 1.647 122.062 120.400 0.025 0.000 2.322 62 D HA -0.183 4.449 4.640 -0.013 0.000 0.210 62 D C 2.162 178.479 176.300 0.029 0.000 0.983 62 D CA 2.022 56.038 54.000 0.026 0.000 0.902 62 D CB 0.062 40.876 40.800 0.024 0.000 0.905 62 D HN 0.676 nan 8.370 nan 0.000 0.483 63 S N -0.359 115.360 115.700 0.031 0.000 2.335 63 S HA -0.070 4.392 4.470 -0.013 0.000 0.217 63 S C 2.134 176.755 174.600 0.036 0.000 1.032 63 S CA 0.374 58.594 58.200 0.033 0.000 0.985 63 S CB -0.692 62.529 63.200 0.035 0.000 0.896 63 S HN 0.244 nan 8.310 nan 0.000 0.445 64 L N 0.616 121.862 121.223 0.037 0.000 2.083 64 L HA -0.010 4.322 4.340 -0.013 0.000 0.209 64 L C 2.669 179.565 176.870 0.043 0.000 1.083 64 L CA 0.850 55.715 54.840 0.041 0.000 0.752 64 L CB -0.605 41.476 42.059 0.037 0.000 0.899 64 L HN 0.290 nan 8.230 nan 0.000 0.433 65 L N 0.858 122.104 121.223 0.038 0.000 2.079 65 L HA -0.240 4.092 4.340 -0.013 0.000 0.210 65 L C 2.903 179.798 176.870 0.043 0.000 1.081 65 L CA 2.509 57.372 54.840 0.039 0.000 0.752 65 L CB -0.721 41.358 42.059 0.033 0.000 0.896 65 L HN 0.173 nan 8.230 nan 0.000 0.433 66 K N -0.330 120.094 120.400 0.039 0.000 2.217 66 K HA -0.077 4.235 4.320 -0.013 0.000 0.202 66 K C 2.132 178.757 176.600 0.041 0.000 1.051 66 K CA 1.470 57.780 56.287 0.039 0.000 0.952 66 K CB -0.783 31.737 32.500 0.034 0.000 0.736 66 K HN 0.536 nan 8.250 nan 0.000 0.453 67 R N -0.577 119.949 120.500 0.044 0.000 2.148 67 R HA 0.084 4.416 4.340 -0.013 0.000 0.223 67 R C 2.172 178.507 176.300 0.059 0.000 1.088 67 R CA 0.939 57.068 56.100 0.048 0.000 0.985 67 R CB -0.356 29.977 30.300 0.054 0.000 0.880 67 R HN 0.308 nan 8.270 nan 0.000 0.451 68 L N 1.378 122.640 121.223 0.065 0.000 2.217 68 L HA -0.016 4.316 4.340 -0.013 0.000 0.211 68 L C 0.355 177.275 176.870 0.082 0.000 1.107 68 L CA 1.291 56.178 54.840 0.079 0.000 0.783 68 L CB -0.194 41.908 42.059 0.073 0.000 0.919 68 L HN -0.061 nan 8.230 nan 0.000 0.442 69 D N -0.120 120.324 120.400 0.072 0.000 2.359 69 D HA -0.012 4.620 4.640 -0.013 0.000 0.250 69 D C 1.070 177.412 176.300 0.069 0.000 1.264 69 D CA 0.077 54.130 54.000 0.088 0.000 0.911 69 D CB 0.836 41.684 40.800 0.079 0.000 1.056 69 D HN 0.105 nan 8.370 nan 0.000 0.499 70 L N 3.765 125.032 121.223 0.072 0.000 2.395 70 L HA 0.134 4.466 4.340 -0.013 0.000 0.218 70 L C 0.907 177.569 176.870 -0.345 0.000 1.130 70 L CA 1.281 56.050 54.840 -0.117 0.000 0.826 70 L CB -0.200 41.764 42.059 -0.158 0.000 0.941 70 L HN 0.331 nan 8.230 nan 0.000 0.451 71 F N -1.152 118.818 119.950 0.033 0.000 2.706 71 F HA 0.280 4.798 4.527 -0.014 0.000 0.313 71 F C 1.038 176.852 175.800 0.024 0.000 1.096 71 F CA -0.531 57.476 58.000 0.012 0.000 1.219 71 F CB -0.036 38.917 39.000 -0.079 0.000 1.051 71 F HN -0.209 nan 8.300 nan 0.000 0.568 72 K N 1.187 121.668 120.400 0.135 0.000 2.451 72 K HA 0.335 4.647 4.320 -0.013 0.000 0.280 72 K C 1.208 177.850 176.600 0.071 0.000 1.020 72 K CA 0.953 57.294 56.287 0.090 0.000 1.008 72 K CB 0.216 32.754 32.500 0.064 0.000 0.917 72 K HN 0.366 nan 8.250 nan 0.000 0.478 73 G N 4.328 113.169 108.800 0.067 0.000 2.634 73 G HA2 -0.397 3.555 3.960 -0.013 0.000 0.309 73 G HA3 -0.397 3.555 3.960 -0.013 0.000 0.309 73 G C -0.028 174.913 174.900 0.068 0.000 1.265 73 G CA 0.800 45.934 45.100 0.056 0.000 0.998 73 G HN 0.916 nan 8.290 nan 0.000 0.551 74 D N -0.409 120.021 120.400 0.050 0.000 2.559 74 D HA 0.377 5.009 4.640 -0.013 0.000 0.234 74 D C 1.450 177.765 176.300 0.026 0.000 1.226 74 D CA 0.164 54.195 54.000 0.053 0.000 0.830 74 D CB 0.670 41.495 40.800 0.041 0.000 1.028 74 D HN 0.510 nan 8.370 nan 0.000 0.492 75 K N -0.081 120.325 120.400 0.011 0.000 2.044 75 K HA -0.183 4.129 4.320 -0.013 0.000 0.210 75 K C 1.272 177.833 176.600 -0.065 0.000 1.049 75 K CA 1.192 57.461 56.287 -0.031 0.000 0.927 75 K CB -0.270 32.206 32.500 -0.040 0.000 0.713 75 K HN 0.257 nan 8.250 nan 0.000 0.443 76 F N 2.253 122.037 119.950 -0.277 0.000 2.186 76 F HA -0.148 4.370 4.527 -0.014 0.000 0.299 76 F C 1.879 177.577 175.800 -0.169 0.000 1.090 76 F CA 1.478 59.264 58.000 -0.357 0.000 1.307 76 F CB 0.080 38.696 39.000 -0.640 0.000 1.019 76 F HN 0.012 nan 8.300 nan 0.000 0.489 77 E N -0.124 120.061 120.200 -0.024 0.000 2.152 77 E HA -0.037 4.306 4.350 -0.013 0.000 0.192 77 E C 1.136 177.677 176.600 -0.097 0.000 0.983 77 E CA 0.474 56.843 56.400 -0.052 0.000 0.818 77 E CB -0.426 29.307 29.700 0.054 0.000 0.758 77 E HN 0.135 nan 8.360 nan 0.000 0.467 81 Q N 1.595 121.388 119.800 -0.010 0.000 2.096 81 Q HA -0.094 4.238 4.340 -0.013 0.000 0.204 81 Q C 1.900 177.892 176.000 -0.014 0.000 0.982 81 Q CA 2.575 58.389 55.803 0.019 0.000 0.850 81 Q CB -0.557 28.177 28.738 -0.007 0.000 0.901 81 Q HN 0.481 nan 8.270 nan 0.000 0.422 82 G N 0.194 108.964 108.800 -0.049 0.000 2.450 82 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.220 82 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.220 82 G C 1.406 176.266 174.900 -0.068 0.000 1.130 82 G CA 0.955 46.018 45.100 -0.062 0.000 0.760 82 G HN 0.443 nan 8.290 nan 0.000 0.557 83 I N 0.061 120.598 120.570 -0.055 0.000 2.252 83 I HA -0.125 4.037 4.170 -0.013 0.000 0.245 83 I C 2.791 178.837 176.117 -0.119 0.000 1.102 83 I CA 1.125 62.383 61.300 -0.071 0.000 1.385 83 I CB -0.192 37.796 38.000 -0.020 0.000 1.064 83 I HN 0.092 nan 8.210 nan 0.000 0.414 84 K N 0.721 121.075 120.400 -0.077 0.000 2.026 84 K HA -0.179 4.133 4.320 -0.013 0.000 0.208 84 K C 1.767 178.317 176.600 -0.084 0.000 1.048 84 K CA 1.643 57.868 56.287 -0.103 0.000 0.929 84 K CB -0.230 32.234 32.500 -0.060 0.000 0.713 84 K HN 0.250 nan 8.250 nan 0.000 0.439 85 D N 0.592 120.957 120.400 -0.059 0.000 2.116 85 D HA -0.162 4.470 4.640 -0.013 0.000 0.193 85 D C 1.969 178.226 176.300 -0.071 0.000 0.998 85 D CA 1.098 55.068 54.000 -0.050 0.000 0.836 85 D CB -0.375 40.400 40.800 -0.043 0.000 0.951 85 D HN -0.039 nan 8.370 nan 0.000 0.449 86 V N 1.275 121.131 119.914 -0.096 0.000 2.358 86 V HA -0.182 3.930 4.120 -0.013 0.000 0.246 86 V C 2.499 178.506 176.094 -0.147 0.000 1.047 86 V CA 1.676 63.911 62.300 -0.108 0.000 1.035 86 V CB -0.775 30.983 31.823 -0.109 0.000 0.658 86 V HN 0.197 nan 8.190 nan 0.000 0.452 87 A N -0.611 122.066 122.820 -0.238 0.000 2.070 87 A HA -0.223 4.089 4.320 -0.013 0.000 0.220 87 A C 2.095 179.556 177.584 -0.205 0.000 1.159 87 A CA 1.777 53.597 52.037 -0.362 0.000 0.656 87 A CB -0.394 18.086 19.000 -0.867 0.000 0.800 87 A HN 0.634 nan 8.150 nan 0.000 0.453 88 E N -0.717 119.421 120.200 -0.103 0.000 2.442 88 E HA 0.184 4.526 4.350 -0.013 0.000 0.195 88 E C 0.025 176.613 176.600 -0.020 0.000 1.030 88 E CA -0.426 55.970 56.400 -0.007 0.000 0.869 88 E CB -0.022 29.692 29.700 0.024 0.000 0.857 88 E HN 0.583 nan 8.360 nan 0.000 0.505 89 L N 1.675 122.871 121.223 -0.044 0.000 2.479 89 L HA 0.068 4.400 4.340 -0.013 0.000 0.270 89 L C 0.928 177.781 176.870 -0.029 0.000 1.236 89 L CA -0.015 54.803 54.840 -0.036 0.000 0.823 89 L CB 0.015 42.047 42.059 -0.045 0.000 1.098 89 L HN 0.144 nan 8.230 nan 0.000 0.500 90 E N 1.154 121.340 120.200 -0.022 0.000 2.383 90 E HA 0.002 4.344 4.350 -0.013 0.000 0.264 90 E C -0.239 176.346 176.600 -0.024 0.000 1.050 90 E CA -0.674 55.715 56.400 -0.018 0.000 0.896 90 E CB 0.362 30.055 29.700 -0.013 0.000 0.982 90 E HN 0.625 nan 8.360 nan 0.000 0.424 91 D N 2.402 122.788 120.400 -0.023 0.000 2.662 91 D HA -0.027 4.605 4.640 -0.013 0.000 0.237 91 D C -1.500 174.785 176.300 -0.026 0.000 1.154 91 D CA -1.384 52.599 54.000 -0.027 0.000 0.861 91 D CB 1.134 41.920 40.800 -0.023 0.000 1.146 91 D HN 0.162 nan 8.370 nan 0.000 0.518 92 P HA -0.016 nan 4.420 nan 0.000 0.233 92 P C -0.091 177.189 177.300 -0.035 0.000 1.167 92 P CA 0.171 63.250 63.100 -0.035 0.000 0.770 92 P CB 0.439 32.112 31.700 -0.046 0.000 0.837 93 V N -0.634 119.261 119.914 -0.032 0.000 2.581 93 V HA 0.598 4.711 4.120 -0.013 0.000 0.303 93 V C 1.298 177.378 176.094 -0.023 0.000 1.041 93 V CA 0.274 62.555 62.300 -0.031 0.000 0.907 93 V CB 0.835 32.639 31.823 -0.032 0.000 0.994 93 V HN 0.334 nan 8.190 nan 0.000 0.442 94 G N 3.604 112.392 108.800 -0.019 0.000 2.159 94 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.256 94 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.256 94 G C 0.172 175.060 174.900 -0.019 0.000 0.977 94 G CA 0.159 45.245 45.100 -0.023 0.000 0.652 94 G HN 0.605 nan 8.290 nan 0.000 0.531 95 K N 0.451 120.850 120.400 -0.002 0.000 2.322 95 K HA 0.452 4.765 4.320 -0.013 0.000 0.283 95 K C 0.534 177.152 176.600 0.030 0.000 1.042 95 K CA -0.475 55.819 56.287 0.011 0.000 0.958 95 K CB 1.683 34.196 32.500 0.021 0.000 0.984 95 K HN 0.031 nan 8.250 nan 0.000 0.473 96 V N 4.898 124.826 119.914 0.023 0.000 2.405 96 V HA 0.049 4.161 4.120 -0.013 0.000 0.264 96 V C 0.362 176.488 176.094 0.053 0.000 1.048 96 V CA -0.164 62.165 62.300 0.049 0.000 0.966 96 V CB 0.584 32.447 31.823 0.065 0.000 1.015 96 V HN 0.621 nan 8.190 nan 0.000 0.477 100 R N 2.357 122.712 120.500 -0.242 0.000 2.483 100 R HA 0.401 4.733 4.340 -0.013 0.000 0.303 100 R C -0.859 175.337 176.300 -0.174 0.000 0.987 100 R CA -0.363 55.644 56.100 -0.155 0.000 0.881 100 R CB 1.310 31.553 30.300 -0.094 0.000 1.177 100 R HN 0.814 nan 8.270 nan 0.000 0.451 101 E N 5.814 125.938 120.200 -0.126 0.000 2.081 101 E HA 0.005 4.347 4.350 -0.013 0.000 0.270 101 E C 0.392 176.949 176.600 -0.071 0.000 1.180 101 E CA 0.005 56.346 56.400 -0.098 0.000 0.926 101 E CB 0.626 30.288 29.700 -0.064 0.000 1.035 101 E HN 0.691 nan 8.360 nan 0.000 0.418 102 L N 3.359 124.540 121.223 -0.070 0.000 2.240 102 L HA 0.072 4.404 4.340 -0.013 0.000 0.211 102 L C 0.750 177.599 176.870 -0.035 0.000 1.106 102 L CA 0.549 55.358 54.840 -0.050 0.000 0.793 102 L CB 0.074 42.105 42.059 -0.048 0.000 0.927 102 L HN 0.524 nan 8.230 nan 0.000 0.446 103 D N -2.070 118.311 120.400 -0.032 0.000 2.807 103 D HA 0.139 4.771 4.640 -0.013 0.000 0.279 103 D C -1.086 175.204 176.300 -0.017 0.000 1.247 103 D CA 0.134 54.121 54.000 -0.021 0.000 0.749 103 D CB 0.878 41.668 40.800 -0.016 0.000 1.264 103 D HN -0.040 nan 8.370 nan 0.000 0.421 104 D N -0.451 119.943 120.400 -0.011 0.000 2.472 104 D HA 0.446 5.079 4.640 -0.013 0.000 0.248 104 D C 1.445 177.744 176.300 -0.001 0.000 1.174 104 D CA 0.678 54.675 54.000 -0.006 0.000 0.883 104 D CB -0.250 40.548 40.800 -0.003 0.000 1.149 104 D HN 1.439 nan 8.370 nan 0.000 0.488 105 G N 0.611 109.412 108.800 0.003 0.000 2.187 105 G HA2 0.018 3.970 3.960 -0.013 0.000 0.261 105 G HA3 0.018 3.970 3.960 -0.013 0.000 0.261 105 G C 0.314 175.221 174.900 0.012 0.000 1.000 105 G CA 0.707 45.814 45.100 0.012 0.000 0.718 105 G HN 1.470 nan 8.290 nan 0.000 0.519 106 L N 1.319 122.541 121.223 -0.001 0.000 2.372 106 L HA 0.759 5.092 4.340 -0.013 0.000 0.273 106 L C -0.228 176.619 176.870 -0.037 0.000 0.989 106 L CA -0.263 54.574 54.840 -0.006 0.000 0.841 106 L CB 1.964 44.018 42.059 -0.008 0.000 1.225 106 L HN 0.075 nan 8.230 nan 0.000 0.414 107 T N 5.203 119.727 114.554 -0.050 0.000 2.861 107 T HA 0.560 4.902 4.350 -0.013 0.000 0.287 107 T C -1.099 173.461 174.700 -0.233 0.000 1.003 107 T CA -0.396 61.596 62.100 -0.180 0.000 0.977 107 T CB 1.718 70.445 68.868 -0.234 0.000 0.996 107 T HN 0.477 nan 8.240 nan 0.000 0.448 108 L N 3.577 124.618 121.223 -0.303 0.000 2.309 108 L HA 0.690 5.022 4.340 -0.013 0.000 0.282 108 L C -1.754 174.894 176.870 -0.370 0.000 1.036 108 L CA -0.421 54.309 54.840 -0.184 0.000 0.806 108 L CB 0.463 42.488 42.059 -0.057 0.000 1.220 108 L HN 0.620 nan 8.230 nan 0.000 0.429 109 Y N 2.760 123.098 120.300 0.064 0.000 2.446 109 Y HA 0.498 5.041 4.550 -0.012 0.000 0.345 109 Y C -0.314 175.578 175.900 -0.012 0.000 0.984 109 Y CA -0.586 57.528 58.100 0.023 0.000 1.058 109 Y CB 1.724 40.188 38.460 0.007 0.000 1.220 109 Y HN 0.549 nan 8.280 nan 0.000 0.455 110 Q N 2.770 122.602 119.800 0.052 0.000 2.347 110 Q HA 0.665 4.997 4.340 -0.013 0.000 0.262 110 Q C -1.905 174.046 176.000 -0.083 0.000 0.980 110 Q CA -0.625 55.043 55.803 -0.226 0.000 0.867 110 Q CB 1.235 29.715 28.738 -0.429 0.000 1.242 110 Q HN 0.634 nan 8.270 nan 0.000 0.453 111 V N 3.175 123.066 119.914 -0.039 0.000 2.540 111 V HA 0.352 4.464 4.120 -0.013 0.000 0.302 111 V C 0.222 176.389 176.094 0.121 0.000 1.035 111 V CA -0.880 61.446 62.300 0.043 0.000 0.873 111 V CB 1.723 33.550 31.823 0.007 0.000 0.992 111 V HN 0.957 nan 8.190 nan 0.000 0.428 112 T N 1.852 116.482 114.554 0.126 0.000 2.930 112 T HA 0.679 5.021 4.350 -0.013 0.000 0.306 112 T C -0.074 174.612 174.700 -0.023 0.000 1.045 112 T CA 0.166 62.286 62.100 0.034 0.000 1.134 112 T CB 1.253 70.111 68.868 -0.017 0.000 0.961 112 T HN 1.377 nan 8.240 nan 0.000 0.545 113 A N 3.409 126.186 122.820 -0.073 0.000 2.587 113 A HA 0.809 5.121 4.320 -0.013 0.000 0.293 113 A C -3.020 174.522 177.584 -0.070 0.000 1.087 113 A CA -2.151 49.856 52.037 -0.051 0.000 0.692 113 A CB 1.071 20.058 19.000 -0.023 0.000 1.291 113 A HN 0.645 nan 8.150 nan 0.000 0.407 114 P HA 0.168 nan 4.420 nan 0.000 0.269 114 P C 1.079 178.353 177.300 -0.043 0.000 1.209 114 P CA -0.059 63.014 63.100 -0.045 0.000 0.776 114 P CB 0.627 32.312 31.700 -0.025 0.000 0.876 115 V N 1.695 121.581 119.914 -0.047 0.000 2.332 115 V HA -0.136 3.976 4.120 -0.013 0.000 0.248 115 V C 1.694 177.785 176.094 -0.005 0.000 1.055 115 V CA 3.008 65.290 62.300 -0.031 0.000 1.038 115 V CB -1.290 30.516 31.823 -0.029 0.000 0.651 115 V HN 1.040 nan 8.190 nan 0.000 0.450 116 G N -1.565 107.235 108.800 0.001 0.000 1.649 116 G HA2 -0.079 3.873 3.960 -0.013 0.000 0.099 116 G HA3 -0.079 3.873 3.960 -0.013 0.000 0.099 116 G C -0.520 174.395 174.900 0.024 0.000 1.449 116 G CA 0.017 45.127 45.100 0.018 0.000 1.238 116 G HN 0.347 nan 8.290 nan 0.000 0.398 117 V N 2.063 121.999 119.914 0.036 0.000 2.588 117 V HA 0.709 4.822 4.120 -0.013 0.000 0.304 117 V C -0.203 175.917 176.094 0.042 0.000 1.042 117 V CA -0.549 61.777 62.300 0.043 0.000 0.877 117 V CB 1.451 33.312 31.823 0.063 0.000 0.996 117 V HN 0.587 nan 8.190 nan 0.000 0.425 118 L N 5.142 126.388 121.223 0.040 0.000 2.317 118 L HA 0.629 4.961 4.340 -0.013 0.000 0.281 118 L C -0.798 176.107 176.870 0.058 0.000 1.024 118 L CA -0.742 54.124 54.840 0.043 0.000 0.810 118 L CB 1.756 43.835 42.059 0.034 0.000 1.240 118 L HN 0.436 nan 8.230 nan 0.000 0.427 119 L N 4.353 125.614 121.223 0.064 0.000 2.287 119 L HA 0.563 4.896 4.340 -0.013 0.000 0.287 119 L C -0.712 176.212 176.870 0.090 0.000 1.022 119 L CA -0.221 54.664 54.840 0.076 0.000 0.814 119 L CB 1.662 43.761 42.059 0.067 0.000 1.217 119 L HN 0.287 nan 8.230 nan 0.000 0.420 120 V N 7.067 127.056 119.914 0.125 0.000 2.357 120 V HA 0.487 4.600 4.120 -0.013 0.000 0.284 120 V C -0.043 176.195 176.094 0.240 0.000 1.018 120 V CA -0.344 62.059 62.300 0.171 0.000 0.841 120 V CB 1.355 33.283 31.823 0.175 0.000 0.991 120 V HN 0.607 nan 8.190 nan 0.000 0.437 121 I N 6.785 127.471 120.570 0.194 0.000 2.382 121 I HA 0.587 4.749 4.170 -0.013 0.000 0.286 121 I C -0.594 175.628 176.117 0.175 0.000 1.002 121 I CA -0.359 61.007 61.300 0.110 0.000 1.135 121 I CB 1.135 39.147 38.000 0.019 0.000 1.288 121 I HN 0.641 nan 8.210 nan 0.000 0.448 122 F N 3.771 123.737 119.950 0.028 0.000 2.603 122 F HA 0.796 5.315 4.527 -0.014 0.000 0.317 122 F C -0.717 175.092 175.800 0.015 0.000 1.066 122 F CA -1.044 56.974 58.000 0.029 0.000 0.941 122 F CB 1.369 40.401 39.000 0.052 0.000 1.291 122 F HN 0.447 nan 8.300 nan 0.000 0.472 123 E N 0.217 120.486 120.200 0.115 0.000 2.224 123 E HA 0.417 4.759 4.350 -0.013 0.000 0.265 123 E C -0.321 176.364 176.600 0.143 0.000 0.878 123 E CA -1.033 55.382 56.400 0.024 0.000 0.759 123 E CB 1.660 31.353 29.700 -0.013 0.000 1.164 123 E HN 0.907 nan 8.360 nan 0.000 0.414 124 S N 2.613 118.392 115.700 0.133 0.000 3.641 124 S HA -0.220 4.242 4.470 -0.013 0.000 0.346 124 S C -0.426 174.280 174.600 0.177 0.000 1.074 124 S CA 1.481 59.766 58.200 0.140 0.000 1.026 124 S CB -1.138 62.109 63.200 0.080 0.000 0.908 124 S HN 0.694 nan 8.310 nan 0.000 0.479 125 R N -1.434 119.232 120.500 0.276 0.000 2.721 125 R HA 0.371 4.703 4.340 -0.013 0.000 0.272 125 R C -2.952 173.411 176.300 0.106 0.000 1.721 125 R CA -1.709 54.486 56.100 0.160 0.000 1.325 125 R CB 0.763 31.120 30.300 0.096 0.000 1.271 125 R HN 0.105 nan 8.270 nan 0.000 0.556 126 P HA -0.142 nan 4.420 nan 0.000 0.221 126 P C 0.324 177.591 177.300 -0.055 0.000 1.145 126 P CA 1.096 64.253 63.100 0.095 0.000 0.795 126 P CB 0.361 32.144 31.700 0.138 0.000 0.775 127 E N -0.473 119.683 120.200 -0.074 0.000 2.130 127 E HA -0.149 4.193 4.350 -0.013 0.000 0.196 127 E C 1.960 178.447 176.600 -0.188 0.000 0.998 127 E CA 0.941 57.270 56.400 -0.120 0.000 0.806 127 E CB -1.447 28.194 29.700 -0.099 0.000 0.738 127 E HN 0.044 nan 8.360 nan 0.000 0.459 128 V N 1.190 120.936 119.914 -0.280 0.000 2.278 128 V HA -0.334 3.778 4.120 -0.013 0.000 0.251 128 V C 2.161 178.020 176.094 -0.393 0.000 1.062 128 V CA 2.009 64.066 62.300 -0.405 0.000 1.038 128 V CB -0.531 30.843 31.823 -0.748 0.000 0.646 128 V HN 0.285 nan 8.190 nan 0.000 0.447 129 I N 0.249 120.566 120.570 -0.422 0.000 2.145 129 I HA -0.343 3.820 4.170 -0.013 0.000 0.244 129 I C 2.598 178.605 176.117 -0.183 0.000 1.075 129 I CA 1.928 63.068 61.300 -0.268 0.000 1.332 129 I CB -0.597 37.273 38.000 -0.217 0.000 1.033 129 I HN 0.330 nan 8.210 nan 0.000 0.410 130 A N 0.252 122.972 122.820 -0.168 0.000 1.897 130 A HA -0.226 4.086 4.320 -0.013 0.000 0.215 130 A C 2.205 179.710 177.584 -0.132 0.000 1.181 130 A CA 1.870 53.821 52.037 -0.142 0.000 0.620 130 A CB -0.913 17.993 19.000 -0.158 0.000 0.821 130 A HN 0.553 nan 8.150 nan 0.000 0.443 131 N N -0.095 118.522 118.700 -0.140 0.000 2.084 131 N HA -0.147 4.585 4.740 -0.013 0.000 0.190 131 N C 1.638 177.087 175.510 -0.102 0.000 1.030 131 N CA 1.655 54.635 53.050 -0.116 0.000 0.849 131 N CB -0.129 38.290 38.487 -0.114 0.000 1.012 131 N HN 0.321 nan 8.380 nan 0.000 0.423 132 I N 1.272 121.776 120.570 -0.110 0.000 2.286 132 I HA -0.146 4.016 4.170 -0.013 0.000 0.245 132 I C 2.223 178.300 176.117 -0.066 0.000 1.104 132 I CA 0.993 62.245 61.300 -0.080 0.000 1.397 132 I CB -1.508 36.446 38.000 -0.077 0.000 1.072 132 I HN 0.165 nan 8.210 nan 0.000 0.417 133 T N 1.483 115.990 114.554 -0.077 0.000 2.665 133 T HA -0.190 4.152 4.350 -0.013 0.000 0.268 133 T C 2.030 176.689 174.700 -0.068 0.000 1.035 133 T CA 1.830 63.892 62.100 -0.065 0.000 1.151 133 T CB -0.285 68.540 68.868 -0.073 0.000 0.862 133 T HN 0.452 nan 8.240 nan 0.000 0.438 134 A N 1.118 123.888 122.820 -0.083 0.000 1.858 134 A HA -0.011 4.302 4.320 -0.013 0.000 0.216 134 A C 2.327 179.861 177.584 -0.084 0.000 1.190 134 A CA 1.357 53.338 52.037 -0.093 0.000 0.617 134 A CB -0.950 17.987 19.000 -0.105 0.000 0.827 134 A HN 0.483 nan 8.150 nan 0.000 0.443 135 L N -0.476 120.703 121.223 -0.074 0.000 2.131 135 L HA -0.169 4.163 4.340 -0.013 0.000 0.210 135 L C 2.858 179.696 176.870 -0.054 0.000 1.092 135 L CA 1.372 56.174 54.840 -0.064 0.000 0.759 135 L CB -0.381 41.644 42.059 -0.057 0.000 0.903 135 L HN 0.343 nan 8.230 nan 0.000 0.435 136 S N -0.020 115.652 115.700 -0.047 0.000 2.345 136 S HA -0.090 4.372 4.470 -0.013 0.000 0.220 136 S C 1.943 176.522 174.600 -0.036 0.000 1.031 136 S CA 1.167 59.346 58.200 -0.034 0.000 0.996 136 S CB -0.158 63.029 63.200 -0.023 0.000 0.882 136 S HN 0.246 nan 8.310 nan 0.000 0.445 137 I N 1.229 121.773 120.570 -0.043 0.000 2.252 137 I HA -0.157 4.005 4.170 -0.013 0.000 0.245 137 I C 2.437 178.523 176.117 -0.051 0.000 1.102 137 I CA 1.057 62.331 61.300 -0.043 0.000 1.385 137 I CB -0.203 37.768 38.000 -0.047 0.000 1.064 137 I HN 0.130 nan 8.210 nan 0.000 0.414 138 K N 1.273 121.634 120.400 -0.066 0.000 2.063 138 K HA -0.180 4.132 4.320 -0.013 0.000 0.208 138 K C 2.064 178.631 176.600 -0.055 0.000 1.048 138 K CA 2.182 58.427 56.287 -0.070 0.000 0.928 138 K CB -0.417 32.033 32.500 -0.083 0.000 0.713 138 K HN 0.397 nan 8.250 nan 0.000 0.442 139 S N -1.657 114.013 115.700 -0.050 0.000 2.593 139 S HA 0.190 4.653 4.470 -0.013 0.000 0.217 139 S C 1.218 175.794 174.600 -0.039 0.000 0.966 139 S CA 0.335 58.507 58.200 -0.047 0.000 0.914 139 S CB -0.038 63.132 63.200 -0.050 0.000 0.776 139 S HN 0.525 nan 8.310 nan 0.000 0.523 140 G N 1.406 110.186 108.800 -0.033 0.000 2.136 140 G HA2 -0.219 3.733 3.960 -0.013 0.000 0.242 140 G HA3 -0.219 3.733 3.960 -0.013 0.000 0.242 140 G C -0.282 174.607 174.900 -0.017 0.000 0.989 140 G CA -0.117 44.969 45.100 -0.024 0.000 0.682 140 G HN 0.546 nan 8.290 nan 0.000 0.522 141 N N 0.601 119.290 118.700 -0.018 0.000 2.473 141 N HA 0.630 5.362 4.740 -0.013 0.000 0.291 141 N C 0.412 175.920 175.510 -0.003 0.000 1.083 141 N CA 0.419 53.464 53.050 -0.009 0.000 0.951 141 N CB 1.709 40.190 38.487 -0.011 0.000 1.164 141 N HN 0.563 nan 8.380 nan 0.000 0.480 142 A N 0.913 123.737 122.820 0.007 0.000 2.340 142 A HA 0.702 5.014 4.320 -0.013 0.000 0.268 142 A C -0.247 177.348 177.584 0.019 0.000 1.100 142 A CA -0.414 51.630 52.037 0.012 0.000 0.803 142 A CB 0.433 19.441 19.000 0.015 0.000 1.043 142 A HN 0.690 nan 8.150 nan 0.000 0.488 143 A N 1.271 124.105 122.820 0.023 0.000 2.435 143 A HA 0.745 5.057 4.320 -0.013 0.000 0.304 143 A C -0.813 176.804 177.584 0.054 0.000 1.064 143 A CA -0.462 51.598 52.037 0.037 0.000 0.727 143 A CB 0.871 19.890 19.000 0.031 0.000 1.284 143 A HN 0.726 nan 8.150 nan 0.000 0.415 144 I N 1.629 122.244 120.570 0.074 0.000 2.406 144 I HA 0.390 4.553 4.170 -0.013 0.000 0.290 144 I C -1.220 174.983 176.117 0.144 0.000 0.999 144 I CA -0.469 60.889 61.300 0.096 0.000 1.124 144 I CB 1.727 39.774 38.000 0.078 0.000 1.289 144 I HN 0.408 nan 8.210 nan 0.000 0.441 145 L N 5.870 127.219 121.223 0.210 0.000 2.322 145 L HA 0.550 4.883 4.340 -0.013 0.000 0.281 145 L C -0.179 176.910 176.870 0.365 0.000 1.014 145 L CA -0.363 54.690 54.840 0.355 0.000 0.815 145 L CB 1.730 44.050 42.059 0.435 0.000 1.247 145 L HN 0.344 nan 8.230 nan 0.000 0.421 146 K N 1.525 122.053 120.400 0.214 0.000 2.545 146 K HA 0.829 5.141 4.320 -0.013 0.000 0.252 146 K C -0.184 176.079 176.600 -0.562 0.000 0.948 146 K CA -0.296 55.918 56.287 -0.121 0.000 0.827 146 K CB 1.478 33.914 32.500 -0.105 0.000 1.128 146 K HN 0.856 nan 8.250 nan 0.000 0.429 147 G N 1.202 109.423 108.800 -0.964 0.000 2.511 147 G HA2 0.609 4.561 3.960 -0.013 0.000 0.316 147 G HA3 0.609 4.561 3.960 -0.013 0.000 0.316 147 G C 0.347 174.804 174.900 -0.739 0.000 1.210 147 G CA -0.282 43.975 45.100 -1.404 0.000 0.969 147 G HN 0.894 nan 8.290 nan 0.000 0.492 148 G N -1.458 107.025 108.800 -0.528 0.000 2.580 148 G HA2 0.371 4.323 3.960 -0.013 0.000 0.278 148 G HA3 0.371 4.323 3.960 -0.013 0.000 0.278 148 G C 1.048 175.818 174.900 -0.216 0.000 1.212 148 G CA -0.147 44.782 45.100 -0.285 0.000 0.939 148 G HN 0.521 nan 8.290 nan 0.000 0.513 149 K N -0.076 120.238 120.400 -0.144 0.000 2.103 149 K HA -0.103 4.209 4.320 -0.013 0.000 0.207 149 K C 2.458 179.026 176.600 -0.053 0.000 1.048 149 K CA 2.110 58.339 56.287 -0.097 0.000 0.930 149 K CB -0.502 31.956 32.500 -0.069 0.000 0.716 149 K HN 0.724 nan 8.250 nan 0.000 0.444 150 E N 0.954 121.133 120.200 -0.034 0.000 2.209 150 E HA -0.131 4.211 4.350 -0.013 0.000 0.196 150 E C 1.812 178.435 176.600 0.038 0.000 0.993 150 E CA 1.641 58.044 56.400 0.006 0.000 0.819 150 E CB -0.273 29.438 29.700 0.018 0.000 0.745 150 E HN 0.607 nan 8.360 nan 0.000 0.477 151 S N -0.826 114.903 115.700 0.048 0.000 2.578 151 S HA 0.178 4.640 4.470 -0.013 0.000 0.231 151 S C 1.634 176.321 174.600 0.144 0.000 0.994 151 S CA -0.286 57.990 58.200 0.126 0.000 0.956 151 S CB 0.131 63.466 63.200 0.225 0.000 0.870 151 S HN 0.037 nan 8.310 nan 0.000 0.494 152 V N 3.259 123.206 119.914 0.056 0.000 2.311 152 V HA -0.316 3.796 4.120 -0.013 0.000 0.256 152 V C 2.565 178.743 176.094 0.139 0.000 1.077 152 V CA 2.427 64.760 62.300 0.055 0.000 1.067 152 V CB -0.826 30.996 31.823 -0.002 0.000 0.659 152 V HN 0.643 nan 8.190 nan 0.000 0.451 153 N N -0.432 118.334 118.700 0.111 0.000 2.135 153 N HA -0.111 4.621 4.740 -0.013 0.000 0.186 153 N C 1.884 177.473 175.510 0.132 0.000 1.027 153 N CA 1.986 55.097 53.050 0.103 0.000 0.849 153 N CB -0.391 38.134 38.487 0.062 0.000 1.002 153 N HN 0.523 nan 8.380 nan 0.000 0.425 154 T N 1.129 115.776 114.554 0.156 0.000 2.777 154 T HA -0.092 4.250 4.350 -0.013 0.000 0.266 154 T C 1.714 176.534 174.700 0.199 0.000 1.040 154 T CA 0.618 62.819 62.100 0.168 0.000 1.141 154 T CB -0.497 68.480 68.868 0.181 0.000 0.868 154 T HN 0.147 nan 8.240 nan 0.000 0.444 155 F N 2.297 122.313 119.950 0.111 0.000 2.069 155 F HA -0.132 4.387 4.527 -0.013 0.000 0.298 155 F C 2.641 178.496 175.800 0.091 0.000 1.113 155 F CA 1.482 59.556 58.000 0.125 0.000 1.214 155 F CB -0.230 38.849 39.000 0.132 0.000 0.978 155 F HN -0.099 nan 8.300 nan 0.000 0.474 156 R N 0.502 121.205 120.500 0.339 0.000 2.115 156 R HA -0.182 4.150 4.340 -0.013 0.000 0.239 156 R C 1.138 177.484 176.300 0.077 0.000 1.133 156 R CA 1.546 57.762 56.100 0.193 0.000 0.935 156 R CB -0.580 29.813 30.300 0.156 0.000 0.853 156 R HN 0.225 nan 8.270 nan 0.000 0.433 160 K N 0.564 120.951 120.400 -0.021 0.000 2.074 160 K HA -0.104 4.208 4.320 -0.013 0.000 0.209 160 K C 1.685 178.292 176.600 0.012 0.000 1.048 160 K CA 2.243 58.534 56.287 0.007 0.000 0.926 160 K CB -0.319 32.194 32.500 0.021 0.000 0.713 160 K HN 0.577 nan 8.250 nan 0.000 0.444 161 I N 0.242 120.820 120.570 0.013 0.000 2.353 161 I HA -0.225 3.938 4.170 -0.013 0.000 0.248 161 I C 2.164 178.300 176.117 0.031 0.000 1.119 161 I CA 0.626 61.946 61.300 0.032 0.000 1.417 161 I CB -0.043 37.983 38.000 0.045 0.000 1.078 161 I HN -0.021 nan 8.210 nan 0.000 0.421 162 V N 1.002 120.918 119.914 0.004 0.000 2.323 162 V HA -0.215 3.897 4.120 -0.013 0.000 0.244 162 V C 2.200 178.304 176.094 0.017 0.000 1.041 162 V CA 1.709 64.011 62.300 0.003 0.000 1.025 162 V CB -0.764 31.037 31.823 -0.036 0.000 0.656 162 V HN 0.412 nan 8.190 nan 0.000 0.451 163 N N 0.674 119.378 118.700 0.006 0.000 2.025 163 N HA -0.185 4.547 4.740 -0.013 0.000 0.194 163 N C 1.565 177.089 175.510 0.025 0.000 1.044 163 N CA 1.940 54.998 53.050 0.014 0.000 0.851 163 N CB -0.611 37.883 38.487 0.010 0.000 1.036 163 N HN 0.451 nan 8.380 nan 0.000 0.422 164 D N -0.226 120.189 120.400 0.026 0.000 2.133 164 D HA -0.095 4.537 4.640 -0.013 0.000 0.195 164 D C 1.795 178.123 176.300 0.046 0.000 0.997 164 D CA 1.314 55.329 54.000 0.025 0.000 0.840 164 D CB -0.588 40.227 40.800 0.026 0.000 0.947 164 D HN 0.291 nan 8.370 nan 0.000 0.452 165 T N 0.412 115.023 114.554 0.096 0.000 2.812 165 T HA -0.010 4.332 4.350 -0.013 0.000 0.264 165 T C 2.179 177.015 174.700 0.227 0.000 1.042 165 T CA 0.446 62.671 62.100 0.208 0.000 1.140 165 T CB -0.140 68.852 68.868 0.207 0.000 0.870 165 T HN 0.155 nan 8.240 nan 0.000 0.445 166 I N 1.430 122.075 120.570 0.125 0.000 2.226 166 I HA -0.179 3.983 4.170 -0.013 0.000 0.245 166 I C 2.961 179.127 176.117 0.081 0.000 1.100 166 I CA 1.109 62.471 61.300 0.104 0.000 1.374 166 I CB -0.525 37.508 38.000 0.055 0.000 1.057 166 I HN 0.202 nan 8.210 nan 0.000 0.413 167 A N 0.153 122.997 122.820 0.040 0.000 1.877 167 A HA -0.296 4.017 4.320 -0.013 0.000 0.216 167 A C 2.321 179.880 177.584 -0.041 0.000 1.186 167 A CA 1.858 53.897 52.037 0.003 0.000 0.620 167 A CB -0.811 18.184 19.000 -0.009 0.000 0.822 167 A HN 0.492 nan 8.150 nan 0.000 0.443 168 Q N -1.926 117.814 119.800 -0.099 0.000 2.181 168 Q HA -0.156 4.176 4.340 -0.013 0.000 0.205 168 Q C 0.586 176.303 176.000 -0.472 0.000 0.980 168 Q CA 1.615 57.221 55.803 -0.328 0.000 0.862 168 Q CB -0.084 28.367 28.738 -0.478 0.000 0.905 168 Q HN 0.663 nan 8.270 nan 0.000 0.429 169 F N -0.542 119.416 119.950 0.012 0.000 2.654 169 F HA 0.207 4.736 4.527 0.003 0.000 0.303 169 F C 1.778 177.584 175.800 0.010 0.000 1.099 169 F CA -0.312 57.696 58.000 0.014 0.000 1.270 169 F CB 0.180 39.192 39.000 0.019 0.000 1.024 169 F HN 0.100 nan 8.300 nan 0.000 0.548 170 Q N 0.939 120.808 119.800 0.116 0.000 2.045 170 Q HA -0.225 4.107 4.340 -0.013 0.000 0.206 170 Q C 2.328 178.367 176.000 0.065 0.000 0.991 170 Q CA 2.800 58.649 55.803 0.076 0.000 0.851 170 Q CB -0.009 28.751 28.738 0.038 0.000 0.911 170 Q HN 0.428 nan 8.270 nan 0.000 0.418 171 S N -0.349 115.380 115.700 0.049 0.000 2.399 171 S HA -0.197 4.265 4.470 -0.013 0.000 0.231 171 S C 1.776 176.412 174.600 0.060 0.000 1.022 171 S CA 1.302 59.526 58.200 0.040 0.000 0.983 171 S CB -0.265 62.947 63.200 0.021 0.000 0.803 171 S HN 0.519 nan 8.310 nan 0.000 0.480 172 E N 1.320 121.581 120.200 0.101 0.000 2.112 172 E HA -0.114 4.228 4.350 -0.013 0.000 0.190 172 E C 1.957 178.611 176.600 0.090 0.000 0.979 172 E CA 1.541 58.011 56.400 0.116 0.000 0.814 172 E CB -0.067 29.756 29.700 0.206 0.000 0.762 172 E HN 0.828 nan 8.360 nan 0.000 0.460 173 T N -4.279 110.333 114.554 0.096 0.000 3.023 173 T HA 0.316 4.658 4.350 -0.013 0.000 0.249 173 T C 1.563 176.288 174.700 0.042 0.000 1.050 173 T CA 0.729 62.867 62.100 0.062 0.000 1.088 173 T CB 0.789 69.695 68.868 0.063 0.000 0.946 173 T HN 0.307 nan 8.240 nan 0.000 0.480 174 G N 0.988 109.814 108.800 0.044 0.000 2.268 174 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.240 174 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.240 174 G C 0.167 175.082 174.900 0.026 0.000 1.010 174 G CA -0.066 45.052 45.100 0.029 0.000 0.618 174 G HN 0.737 nan 8.290 nan 0.000 0.516 175 V N 4.600 124.532 119.914 0.031 0.000 2.425 175 V HA 0.333 4.445 4.120 -0.013 0.000 0.276 175 V C -1.023 175.088 176.094 0.028 0.000 1.017 175 V CA -0.459 61.856 62.300 0.024 0.000 1.062 175 V CB 0.750 32.586 31.823 0.021 0.000 0.997 175 V HN 0.346 nan 8.190 nan 0.000 0.476 176 P HA 0.179 nan 4.420 nan 0.000 0.275 176 P C -0.149 177.161 177.300 0.017 0.000 1.228 176 P CA -0.239 62.871 63.100 0.017 0.000 0.786 176 P CB 0.930 32.637 31.700 0.010 0.000 0.927 177 V N 2.210 122.134 119.914 0.016 0.000 2.644 177 V HA 0.193 4.306 4.120 -0.013 0.000 0.305 177 V C 1.841 177.941 176.094 0.009 0.000 1.053 177 V CA 2.192 64.500 62.300 0.014 0.000 1.186 177 V CB -0.547 31.281 31.823 0.010 0.000 0.895 177 V HN 1.092 nan 8.190 nan 0.000 0.490 178 G N 3.748 112.554 108.800 0.010 0.000 2.213 178 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.236 178 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.236 178 G C 1.090 175.995 174.900 0.009 0.000 0.991 178 G CA 0.521 45.626 45.100 0.008 0.000 0.629 178 G HN 0.707 nan 8.290 nan 0.000 0.517 179 S N -0.951 114.755 115.700 0.009 0.000 2.374 179 S HA 0.085 4.547 4.470 -0.013 0.000 0.227 179 S C 1.025 175.630 174.600 0.009 0.000 1.037 179 S CA 1.517 59.722 58.200 0.007 0.000 1.024 179 S CB 0.088 63.291 63.200 0.005 0.000 0.861 179 S HN 0.824 nan 8.310 nan 0.000 0.456 180 V N 2.018 121.938 119.914 0.011 0.000 2.483 180 V HA 0.359 4.472 4.120 -0.013 0.000 0.297 180 V C -0.792 175.317 176.094 0.025 0.000 1.027 180 V CA -0.662 61.647 62.300 0.015 0.000 0.855 180 V CB 1.643 33.466 31.823 0.000 0.000 0.995 180 V HN 0.255 nan 8.190 nan 0.000 0.424 181 Q N 4.969 124.796 119.800 0.045 0.000 2.333 181 Q HA 0.648 4.981 4.340 -0.013 0.000 0.265 181 Q C -1.335 174.730 176.000 0.110 0.000 0.989 181 Q CA -0.621 55.218 55.803 0.061 0.000 0.842 181 Q CB 2.596 31.367 28.738 0.054 0.000 1.262 181 Q HN 0.611 nan 8.270 nan 0.000 0.451 182 L N 3.723 125.021 121.223 0.125 0.000 2.283 182 L HA 0.315 4.648 4.340 -0.013 0.000 0.281 182 L C -0.598 176.492 176.870 0.367 0.000 1.033 182 L CA -0.566 54.422 54.840 0.247 0.000 0.848 182 L CB 0.594 42.645 42.059 -0.013 0.000 1.226 182 L HN 0.496 nan 8.230 nan 0.000 0.429 183 I N 3.194 123.972 120.570 0.346 0.000 2.406 183 I HA 0.035 4.197 4.170 -0.013 0.000 0.293 183 I C 0.783 176.960 176.117 0.101 0.000 1.101 183 I CA 0.185 61.586 61.300 0.169 0.000 1.334 183 I CB 0.002 38.042 38.000 0.067 0.000 1.421 183 I HN 0.651 nan 8.210 nan 0.000 0.513 184 E N 4.266 124.543 120.200 0.128 0.000 1.964 184 E HA 0.047 4.389 4.350 -0.013 0.000 0.264 184 E C 0.355 176.940 176.600 -0.026 0.000 1.120 184 E CA -0.214 56.221 56.400 0.058 0.000 1.061 184 E CB 0.071 29.864 29.700 0.154 0.000 1.190 184 E HN 0.599 nan 8.360 nan 0.000 0.459 185 T N 0.521 115.014 114.554 -0.102 0.000 2.980 185 T HA -0.284 4.058 4.350 -0.013 0.000 0.455 185 T C -0.228 174.449 174.700 -0.039 0.000 0.775 185 T CA 1.268 63.317 62.100 -0.086 0.000 2.318 185 T CB -0.913 67.894 68.868 -0.101 0.000 1.636 185 T HN 0.576 nan 8.240 nan 0.000 0.543 190 S N -1.442 114.247 115.700 -0.018 0.000 2.555 190 S HA -0.056 4.406 4.470 -0.013 0.000 0.230 190 S C 1.002 175.602 174.600 -0.000 0.000 0.978 190 S CA 1.369 59.562 58.200 -0.013 0.000 0.934 190 S CB -0.619 62.570 63.200 -0.018 0.000 0.766 190 S HN 0.861 nan 8.310 nan 0.000 0.533 191 D N 1.994 122.397 120.400 0.004 0.000 2.263 191 D HA 0.019 4.651 4.640 -0.013 0.000 0.208 191 D C 1.632 177.950 176.300 0.030 0.000 0.971 191 D CA 0.538 54.548 54.000 0.017 0.000 0.867 191 D CB -0.351 40.460 40.800 0.018 0.000 0.929 191 D HN 0.392 nan 8.370 nan 0.000 0.492 192 L N -0.095 121.145 121.223 0.028 0.000 2.131 192 L HA -0.141 4.191 4.340 -0.013 0.000 0.210 192 L C 2.221 179.118 176.870 0.045 0.000 1.092 192 L CA 0.576 55.441 54.840 0.041 0.000 0.759 192 L CB -0.199 41.880 42.059 0.034 0.000 0.903 192 L HN 0.089 nan 8.230 nan 0.000 0.435 193 L N -0.538 120.703 121.223 0.031 0.000 2.456 193 L HA -0.170 4.162 4.340 -0.013 0.000 0.224 193 L C 1.305 178.194 176.870 0.030 0.000 1.148 193 L CA 0.519 55.376 54.840 0.029 0.000 0.825 193 L CB -0.351 41.719 42.059 0.018 0.000 0.937 193 L HN 0.268 nan 8.230 nan 0.000 0.450 194 D N -1.057 119.363 120.400 0.034 0.000 2.339 194 D HA -0.035 4.597 4.640 -0.013 0.000 0.217 194 D C 1.019 177.344 176.300 0.041 0.000 1.050 194 D CA 0.419 54.438 54.000 0.031 0.000 0.856 194 D CB 0.191 41.008 40.800 0.028 0.000 0.922 194 D HN 0.212 nan 8.370 nan 0.000 0.518 195 Q N 1.492 121.332 119.800 0.068 0.000 2.642 195 Q HA 0.007 4.339 4.340 -0.013 0.000 0.319 195 Q C 0.684 176.724 176.000 0.066 0.000 1.030 195 Q CA 0.067 55.937 55.803 0.111 0.000 0.943 195 Q CB -0.040 28.818 28.738 0.200 0.000 1.323 195 Q HN 0.413 nan 8.270 nan 0.000 0.419 196 D N -0.553 119.852 120.400 0.008 0.000 2.378 196 D HA -0.157 4.475 4.640 -0.013 0.000 0.227 196 D C 0.363 176.619 176.300 -0.073 0.000 1.012 196 D CA 0.432 54.425 54.000 -0.011 0.000 0.905 196 D CB 0.406 41.203 40.800 -0.006 0.000 0.895 196 D HN 0.222 nan 8.370 nan 0.000 0.532 197 E N -0.675 119.409 120.200 -0.194 0.000 2.285 197 E HA -0.070 4.273 4.350 -0.013 0.000 0.194 197 E C 0.761 177.135 176.600 -0.378 0.000 0.997 197 E CA 0.846 57.027 56.400 -0.366 0.000 0.845 197 E CB -0.305 29.014 29.700 -0.635 0.000 0.782 197 E HN 0.430 nan 8.360 nan 0.000 0.491 198 Y N -0.532 119.779 120.300 0.018 0.000 2.526 198 Y HA 0.367 4.911 4.550 -0.010 0.000 0.265 198 Y C 0.577 176.488 175.900 0.019 0.000 1.092 198 Y CA -0.526 57.585 58.100 0.018 0.000 1.277 198 Y CB 0.746 39.217 38.460 0.018 0.000 1.228 198 Y HN -0.133 nan 8.280 nan 0.000 0.507 199 I N 1.459 122.121 120.570 0.154 0.000 2.354 199 I HA 0.166 4.328 4.170 -0.013 0.000 0.292 199 I C 0.084 176.239 176.117 0.063 0.000 0.989 199 I CA -0.214 61.147 61.300 0.103 0.000 1.188 199 I CB 1.637 39.693 38.000 0.095 0.000 1.342 199 I HN 0.128 nan 8.210 nan 0.000 0.457 200 D N 5.106 125.538 120.400 0.054 0.000 2.355 200 D HA 0.167 4.800 4.640 -0.013 0.000 0.206 200 D C -0.075 176.246 176.300 0.034 0.000 1.010 200 D CA 0.781 54.803 54.000 0.038 0.000 0.875 200 D CB 1.216 42.035 40.800 0.032 0.000 0.966 200 D HN 0.159 nan 8.370 nan 0.000 0.512 201 L N 0.781 122.027 121.223 0.038 0.000 2.513 201 L HA 0.265 4.597 4.340 -0.013 0.000 0.261 201 L C -1.566 175.331 176.870 0.046 0.000 0.945 201 L CA -0.763 54.099 54.840 0.037 0.000 0.848 201 L CB 2.429 44.505 42.059 0.027 0.000 1.334 201 L HN -0.352 nan 8.230 nan 0.000 0.407 202 V N 4.649 124.593 119.914 0.051 0.000 2.427 202 V HA 0.556 4.669 4.120 -0.013 0.000 0.286 202 V C -0.463 175.670 176.094 0.065 0.000 1.034 202 V CA -0.711 61.623 62.300 0.058 0.000 0.893 202 V CB 1.658 33.513 31.823 0.054 0.000 0.982 202 V HN 0.470 nan 8.190 nan 0.000 0.452 203 V N 7.520 127.477 119.914 0.071 0.000 2.293 203 V HA 0.361 4.474 4.120 -0.013 0.000 0.275 203 V C -2.247 173.903 176.094 0.094 0.000 1.021 203 V CA -1.625 60.721 62.300 0.076 0.000 0.815 203 V CB 1.535 33.394 31.823 0.060 0.000 1.025 203 V HN 0.754 nan 8.190 nan 0.000 0.448 204 P HA 0.442 nan 4.420 nan 0.000 0.292 204 P C -0.723 176.640 177.300 0.105 0.000 1.287 204 P CA -0.642 62.514 63.100 0.092 0.000 0.800 204 P CB 1.153 32.887 31.700 0.057 0.000 0.945 205 R N 2.574 123.156 120.500 0.136 0.000 2.564 205 R HA 0.631 4.963 4.340 -0.013 0.000 0.282 205 R C 0.431 176.817 176.300 0.143 0.000 1.573 205 R CA -0.288 55.894 56.100 0.137 0.000 1.588 205 R CB 1.088 31.475 30.300 0.146 0.000 1.154 205 R HN 0.797 nan 8.270 nan 0.000 0.606 206 G N -0.078 108.775 108.800 0.090 0.000 2.562 206 G HA2 0.099 4.051 3.960 -0.013 0.000 0.190 206 G HA3 0.099 4.051 3.960 -0.013 0.000 0.190 206 G C -0.820 174.102 174.900 0.036 0.000 1.196 206 G CA -0.213 44.927 45.100 0.067 0.000 0.986 206 G HN 0.286 nan 8.290 nan 0.000 0.512 207 S N -0.545 115.162 115.700 0.012 0.000 2.669 207 S HA 0.291 4.754 4.470 -0.013 0.000 0.270 207 S C 0.950 175.524 174.600 -0.044 0.000 1.225 207 S CA 0.353 58.547 58.200 -0.010 0.000 0.991 207 S CB 1.379 64.570 63.200 -0.016 0.000 0.987 207 S HN 0.607 nan 8.310 nan 0.000 0.552 208 N N 0.659 119.313 118.700 -0.077 0.000 2.223 208 N HA -0.077 4.655 4.740 -0.013 0.000 0.185 208 N C 1.935 177.360 175.510 -0.142 0.000 1.016 208 N CA 1.055 54.029 53.050 -0.127 0.000 0.863 208 N CB -0.415 37.957 38.487 -0.192 0.000 0.983 208 N HN 0.748 nan 8.380 nan 0.000 0.429 209 A N 1.093 123.836 122.820 -0.128 0.000 1.933 209 A HA -0.110 4.203 4.320 -0.013 0.000 0.218 209 A C 2.137 179.675 177.584 -0.076 0.000 1.175 209 A CA 0.945 52.922 52.037 -0.099 0.000 0.628 209 A CB -0.601 18.354 19.000 -0.074 0.000 0.814 209 A HN 0.271 nan 8.150 nan 0.000 0.444 210 L N -0.016 121.168 121.223 -0.066 0.000 2.027 210 L HA -0.106 4.226 4.340 -0.013 0.000 0.206 210 L C 2.370 179.197 176.870 -0.072 0.000 1.074 210 L CA 1.962 56.769 54.840 -0.055 0.000 0.745 210 L CB -0.504 41.533 42.059 -0.037 0.000 0.898 210 L HN 0.154 nan 8.230 nan 0.000 0.433 211 V N 0.051 119.900 119.914 -0.107 0.000 2.255 211 V HA -0.335 3.777 4.120 -0.013 0.000 0.247 211 V C 2.726 178.720 176.094 -0.165 0.000 1.051 211 V CA 2.321 64.511 62.300 -0.182 0.000 1.018 211 V CB -0.818 30.803 31.823 -0.338 0.000 0.641 211 V HN 0.456 nan 8.190 nan 0.000 0.445 212 R N 0.035 120.450 120.500 -0.141 0.000 2.091 212 R HA -0.191 4.142 4.340 -0.013 0.000 0.238 212 R C 2.619 178.891 176.300 -0.047 0.000 1.136 212 R CA 1.944 57.985 56.100 -0.097 0.000 0.959 212 R CB -0.435 29.814 30.300 -0.086 0.000 0.856 212 R HN 0.399 nan 8.270 nan 0.000 0.437 213 K N 0.844 121.217 120.400 -0.044 0.000 2.026 213 K HA -0.069 4.243 4.320 -0.013 0.000 0.208 213 K C 2.022 178.611 176.600 -0.019 0.000 1.048 213 K CA 1.363 57.636 56.287 -0.024 0.000 0.929 213 K CB -0.490 31.992 32.500 -0.029 0.000 0.713 213 K HN 0.220 nan 8.250 nan 0.000 0.439 214 I N 0.674 121.226 120.570 -0.031 0.000 2.127 214 I HA -0.255 3.907 4.170 -0.013 0.000 0.241 214 I C 2.849 178.961 176.117 -0.008 0.000 1.075 214 I CA 1.528 62.816 61.300 -0.019 0.000 1.334 214 I CB -0.262 37.724 38.000 -0.023 0.000 1.040 214 I HN 0.184 nan 8.210 nan 0.000 0.405 215 K N 0.502 120.888 120.400 -0.023 0.000 2.074 215 K HA -0.228 4.085 4.320 -0.013 0.000 0.209 215 K C 1.482 178.102 176.600 0.034 0.000 1.048 215 K CA 1.678 57.966 56.287 0.001 0.000 0.926 215 K CB -0.451 32.034 32.500 -0.025 0.000 0.713 215 K HN 0.290 nan 8.250 nan 0.000 0.444 216 D N -0.721 119.703 120.400 0.040 0.000 2.355 216 D HA -0.020 4.612 4.640 -0.013 0.000 0.218 216 D C 0.480 176.802 176.300 0.036 0.000 1.004 216 D CA 0.729 54.768 54.000 0.064 0.000 0.880 216 D CB 0.370 41.222 40.800 0.088 0.000 0.911 216 D HN 0.168 nan 8.370 nan 0.000 0.528 217 T N -1.592 112.975 114.554 0.022 0.000 3.182 217 T HA 0.190 4.532 4.350 -0.013 0.000 0.277 217 T C 0.388 175.098 174.700 0.016 0.000 1.013 217 T CA -0.282 61.826 62.100 0.013 0.000 0.900 217 T CB 1.050 69.920 68.868 0.004 0.000 1.098 217 T HN -0.132 nan 8.240 nan 0.000 0.543 218 T N 0.646 115.214 114.554 0.024 0.000 2.932 218 T HA 0.367 4.709 4.350 -0.013 0.000 0.318 218 T C -0.369 174.349 174.700 0.030 0.000 1.265 218 T CA -0.667 61.448 62.100 0.025 0.000 1.036 218 T CB 1.426 70.309 68.868 0.026 0.000 1.209 218 T HN -0.269 nan 8.240 nan 0.000 0.484 219 K N 2.243 122.658 120.400 0.025 0.000 2.355 219 K HA 0.319 4.632 4.320 -0.013 0.000 0.198 219 K C 0.570 177.185 176.600 0.025 0.000 1.039 219 K CA 0.026 56.327 56.287 0.025 0.000 1.075 219 K CB 0.250 32.759 32.500 0.015 0.000 0.870 219 K HN 0.604 nan 8.250 nan 0.000 0.540 220 I N 4.491 125.078 120.570 0.028 0.000 2.598 220 I HA -0.015 4.147 4.170 -0.013 0.000 0.284 220 I C -2.026 174.114 176.117 0.038 0.000 1.140 220 I CA -1.684 59.635 61.300 0.032 0.000 1.420 220 I CB -0.017 38.005 38.000 0.037 0.000 1.387 220 I HN -0.163 nan 8.210 nan 0.000 0.553 221 P HA 0.002 nan 4.420 nan 0.000 0.265 221 P C -0.653 176.680 177.300 0.055 0.000 1.187 221 P CA 0.012 63.140 63.100 0.046 0.000 0.766 221 P CB 0.383 32.106 31.700 0.039 0.000 0.820 222 V N 4.588 124.546 119.914 0.073 0.000 2.370 222 V HA 0.131 4.243 4.120 -0.013 0.000 0.283 222 V C 0.556 176.719 176.094 0.114 0.000 1.023 222 V CA -0.973 61.386 62.300 0.098 0.000 0.857 222 V CB 1.248 33.139 31.823 0.113 0.000 0.985 222 V HN 0.410 nan 8.190 nan 0.000 0.443 223 L N 5.509 126.788 121.223 0.094 0.000 2.584 223 L HA 0.458 4.790 4.340 -0.013 0.000 0.272 223 L C 1.219 178.117 176.870 0.046 0.000 1.195 223 L CA 1.937 56.812 54.840 0.058 0.000 0.920 223 L CB -0.048 42.037 42.059 0.044 0.000 1.173 223 L HN 1.031 nan 8.230 nan 0.000 0.489 224 G N 3.336 112.102 108.800 -0.057 0.000 2.143 224 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.249 224 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.249 224 G C 0.130 174.702 174.900 -0.546 0.000 0.981 224 G CA 0.487 45.432 45.100 -0.258 0.000 0.665 224 G HN 0.919 nan 8.290 nan 0.000 0.528 225 H N -1.532 117.547 119.070 0.015 0.000 2.661 225 H HA 0.560 5.108 4.556 -0.013 0.000 0.243 225 H C 1.039 176.380 175.328 0.021 0.000 1.410 225 H CA 0.220 56.277 56.048 0.015 0.000 1.509 225 H CB 0.688 30.457 29.762 0.012 0.000 1.761 225 H HN 0.342 nan 8.280 nan 0.000 0.576 226 A N 0.726 123.597 122.820 0.085 0.000 1.968 226 A HA -0.037 4.275 4.320 -0.013 0.000 0.217 226 A C 0.849 178.481 177.584 0.081 0.000 1.169 226 A CA 0.823 52.902 52.037 0.071 0.000 0.638 226 A CB 0.200 19.227 19.000 0.045 0.000 0.812 226 A HN 0.454 nan 8.150 nan 0.000 0.446 227 D N -0.447 120.007 120.400 0.091 0.000 2.193 227 D HA 0.447 5.080 4.640 -0.013 0.000 0.249 227 D C 0.547 176.906 176.300 0.098 0.000 1.034 227 D CA 0.287 54.342 54.000 0.091 0.000 0.902 227 D CB 1.526 42.375 40.800 0.083 0.000 1.182 227 D HN 0.205 nan 8.370 nan 0.000 0.436 228 G N 0.507 109.377 108.800 0.117 0.000 2.588 228 G HA2 0.343 4.295 3.960 -0.013 0.000 0.278 228 G HA3 0.343 4.295 3.960 -0.013 0.000 0.278 228 G C 0.314 175.220 174.900 0.011 0.000 1.307 228 G CA -0.606 44.555 45.100 0.102 0.000 1.016 228 G HN 0.484 nan 8.290 nan 0.000 0.503 229 I N -0.143 120.329 120.570 -0.164 0.000 2.598 229 I HA 0.077 4.239 4.170 -0.013 0.000 0.284 229 I C 0.069 175.992 176.117 -0.323 0.000 1.140 229 I CA -0.079 61.023 61.300 -0.330 0.000 1.420 229 I CB 0.260 37.861 38.000 -0.665 0.000 1.387 229 I HN 0.099 nan 8.210 nan 0.000 0.553 230 C N 5.149 124.362 119.300 -0.144 0.000 2.295 230 C HA 0.477 4.929 4.460 -0.013 0.000 0.331 230 C C 0.528 175.490 174.990 -0.047 0.000 1.280 230 C CA -0.451 58.541 59.018 -0.043 0.000 1.746 230 C CB 0.258 28.011 27.740 0.020 0.000 2.328 230 C HN 0.751 nan 8.230 nan 0.000 0.521 231 S N 2.664 118.378 115.700 0.023 0.000 2.501 231 S HA 0.686 5.148 4.470 -0.013 0.000 0.301 231 S C -0.595 174.087 174.600 0.136 0.000 1.096 231 S CA -0.392 57.851 58.200 0.071 0.000 1.063 231 S CB 0.889 64.160 63.200 0.119 0.000 1.042 231 S HN 0.574 nan 8.310 nan 0.000 0.494 232 I N 3.039 123.670 120.570 0.101 0.000 2.382 232 I HA 0.277 4.439 4.170 -0.013 0.000 0.286 232 I C -1.187 175.006 176.117 0.126 0.000 1.002 232 I CA -0.744 60.611 61.300 0.092 0.000 1.135 232 I CB 0.979 38.989 38.000 0.018 0.000 1.288 232 I HN 0.602 nan 8.210 nan 0.000 0.448 233 Y N 7.693 127.970 120.300 -0.038 0.000 2.383 233 Y HA 0.482 5.024 4.550 -0.013 0.000 0.344 233 Y C -0.770 175.027 175.900 -0.170 0.000 0.986 233 Y CA -0.938 57.109 58.100 -0.088 0.000 1.175 233 Y CB 0.742 39.147 38.460 -0.091 0.000 1.152 233 Y HN 0.391 nan 8.280 nan 0.000 0.511 234 L N 6.933 127.853 121.223 -0.505 0.000 2.288 234 L HA 0.228 4.561 4.340 -0.013 0.000 0.283 234 L C 0.016 176.310 176.870 -0.960 0.000 1.072 234 L CA -0.547 53.904 54.840 -0.647 0.000 0.862 234 L CB 0.248 42.135 42.059 -0.287 0.000 1.245 234 L HN 0.619 nan 8.230 nan 0.000 0.432 235 D N 1.573 121.295 120.400 -1.130 0.000 2.360 235 D HA -0.072 4.560 4.640 -0.013 0.000 0.242 235 D C 1.219 177.264 176.300 -0.425 0.000 1.184 235 D CA 0.028 53.496 54.000 -0.886 0.000 0.930 235 D CB 1.052 41.512 40.800 -0.566 0.000 1.161 235 D HN 0.572 nan 8.370 nan 0.000 0.447 236 E N 0.255 120.373 120.200 -0.136 0.000 2.114 236 E HA -0.247 4.095 4.350 -0.013 0.000 0.199 236 E C 0.054 176.655 176.600 0.002 0.000 1.008 236 E CA 1.460 57.873 56.400 0.021 0.000 0.810 236 E CB 0.122 29.858 29.700 0.059 0.000 0.739 236 E HN 0.432 nan 8.360 nan 0.000 0.456 237 D N 0.097 120.448 120.400 -0.081 0.000 2.427 237 D HA 0.173 4.805 4.640 -0.013 0.000 0.224 237 D C -0.482 175.726 176.300 -0.153 0.000 1.157 237 D CA 0.234 54.198 54.000 -0.061 0.000 0.828 237 D CB 0.407 41.195 40.800 -0.019 0.000 0.974 237 D HN 0.208 nan 8.370 nan 0.000 0.498 238 A N 1.252 123.838 122.820 -0.391 0.000 2.566 238 A HA -0.052 4.261 4.320 -0.013 0.000 0.245 238 A C 0.587 177.992 177.584 -0.298 0.000 1.056 238 A CA 0.086 51.795 52.037 -0.548 0.000 0.757 238 A CB 0.249 18.506 19.000 -1.239 0.000 0.979 238 A HN 0.067 nan 8.150 nan 0.000 0.508 239 D N 2.111 122.423 120.400 -0.146 0.000 2.425 239 D HA 0.037 4.669 4.640 -0.013 0.000 0.247 239 D C 0.982 177.292 176.300 0.018 0.000 1.147 239 D CA -0.263 53.720 54.000 -0.028 0.000 0.879 239 D CB 0.763 41.548 40.800 -0.025 0.000 1.179 239 D HN 0.441 nan 8.370 nan 0.000 0.456 240 L N 5.165 126.472 121.223 0.139 0.000 2.109 240 L HA -0.055 4.277 4.340 -0.013 0.000 0.207 240 L C 2.067 178.995 176.870 0.096 0.000 1.086 240 L CA 1.256 56.225 54.840 0.216 0.000 0.760 240 L CB -0.210 41.936 42.059 0.146 0.000 0.910 240 L HN 0.583 nan 8.230 nan 0.000 0.437 241 I N -0.422 120.174 120.570 0.044 0.000 2.179 241 I HA -0.314 3.848 4.170 -0.013 0.000 0.242 241 I C 2.429 178.552 176.117 0.010 0.000 1.088 241 I CA 1.509 62.821 61.300 0.019 0.000 1.357 241 I CB -0.407 37.598 38.000 0.008 0.000 1.051 241 I HN 0.182 nan 8.210 nan 0.000 0.409 242 K N 0.776 121.175 120.400 -0.002 0.000 2.026 242 K HA -0.157 4.155 4.320 -0.013 0.000 0.208 242 K C 2.280 178.867 176.600 -0.022 0.000 1.048 242 K CA 1.562 57.837 56.287 -0.020 0.000 0.929 242 K CB -0.359 32.118 32.500 -0.039 0.000 0.713 242 K HN 0.330 nan 8.250 nan 0.000 0.439 243 A N 1.753 124.562 122.820 -0.018 0.000 1.940 243 A HA -0.220 4.092 4.320 -0.013 0.000 0.219 243 A C 1.921 179.524 177.584 0.032 0.000 1.176 243 A CA 1.615 53.645 52.037 -0.012 0.000 0.631 243 A CB -0.283 18.730 19.000 0.022 0.000 0.814 243 A HN 0.204 nan 8.150 nan 0.000 0.446 244 K N -0.587 119.839 120.400 0.044 0.000 2.031 244 K HA -0.146 4.167 4.320 -0.013 0.000 0.205 244 K C 2.443 179.045 176.600 0.003 0.000 1.049 244 K CA 1.463 57.767 56.287 0.029 0.000 0.939 244 K CB -0.201 32.313 32.500 0.023 0.000 0.717 244 K HN 0.691 nan 8.250 nan 0.000 0.438 245 R N 1.055 121.552 120.500 -0.007 0.000 2.062 245 R HA -0.068 4.264 4.340 -0.013 0.000 0.231 245 R C 2.180 178.455 176.300 -0.041 0.000 1.136 245 R CA 1.411 57.498 56.100 -0.021 0.000 0.948 245 R CB -0.883 29.406 30.300 -0.018 0.000 0.845 245 R HN 0.056 nan 8.270 nan 0.000 0.430 246 I N 2.628 123.172 120.570 -0.045 0.000 2.151 246 I HA -0.316 3.847 4.170 -0.013 0.000 0.243 246 I C 2.818 178.892 176.117 -0.072 0.000 1.080 246 I CA 2.085 63.343 61.300 -0.069 0.000 1.339 246 I CB -0.349 37.618 38.000 -0.056 0.000 1.039 246 I HN 0.466 nan 8.210 nan 0.000 0.409 247 S N 0.606 116.280 115.700 -0.042 0.000 2.406 247 S HA -0.135 4.327 4.470 -0.013 0.000 0.228 247 S C 1.966 176.547 174.600 -0.032 0.000 1.020 247 S CA 0.645 58.826 58.200 -0.032 0.000 0.965 247 S CB -0.572 62.626 63.200 -0.003 0.000 0.798 247 S HN 0.337 nan 8.310 nan 0.000 0.488 248 L N 2.487 123.694 121.223 -0.028 0.000 2.093 248 L HA 0.090 4.422 4.340 -0.013 0.000 0.208 248 L C 2.024 178.867 176.870 -0.044 0.000 1.085 248 L CA 2.137 56.962 54.840 -0.025 0.000 0.755 248 L CB -1.016 41.033 42.059 -0.016 0.000 0.904 248 L HN 0.342 nan 8.230 nan 0.000 0.435 249 D N -0.848 119.511 120.400 -0.069 0.000 2.263 249 D HA -0.157 4.476 4.640 -0.013 0.000 0.208 249 D C 2.057 178.290 176.300 -0.112 0.000 0.971 249 D CA 1.033 54.973 54.000 -0.100 0.000 0.867 249 D CB 0.108 40.820 40.800 -0.147 0.000 0.929 249 D HN 0.436 nan 8.370 nan 0.000 0.492 250 A N -0.450 122.309 122.820 -0.101 0.000 2.119 250 A HA 0.068 4.380 4.320 -0.013 0.000 0.217 250 A C 2.132 179.681 177.584 -0.058 0.000 1.153 250 A CA 1.796 53.776 52.037 -0.094 0.000 0.692 250 A CB -0.576 18.373 19.000 -0.085 0.000 0.799 250 A HN 0.315 nan 8.150 nan 0.000 0.458 251 K N -0.500 119.874 120.400 -0.043 0.000 2.108 251 K HA 0.046 4.358 4.320 -0.013 0.000 0.204 251 K C 1.550 178.136 176.600 -0.024 0.000 1.036 251 K CA 1.389 57.663 56.287 -0.022 0.000 0.965 251 K CB -1.665 30.829 32.500 -0.010 0.000 0.804 251 K HN 0.677 nan 8.250 nan 0.000 0.454 252 T N 0.163 114.700 114.554 -0.030 0.000 4.210 252 T HA 0.216 4.558 4.350 -0.013 0.000 0.229 252 T C -0.010 174.669 174.700 -0.035 0.000 0.813 252 T CA -0.443 61.641 62.100 -0.026 0.000 0.888 252 T CB -1.064 67.790 68.868 -0.024 0.000 1.327 252 T HN 0.392 nan 8.240 nan 0.000 0.739 259 N N 1.566 120.269 118.700 0.005 0.000 2.605 259 N HA 0.600 5.332 4.740 -0.013 0.000 0.258 259 N C -0.019 175.508 175.510 0.028 0.000 1.156 259 N CA 1.140 54.196 53.050 0.010 0.000 1.008 259 N CB 0.352 38.824 38.487 -0.025 0.000 1.354 259 N HN 1.513 nan 8.380 nan 0.000 0.509 263 T N 1.689 116.209 114.554 -0.057 0.000 2.829 263 T HA 0.465 4.807 4.350 -0.013 0.000 0.280 263 T C -0.552 174.140 174.700 -0.014 0.000 0.999 263 T CA -0.626 61.450 62.100 -0.039 0.000 0.983 263 T CB 1.178 70.017 68.868 -0.047 0.000 0.968 263 T HN 0.175 nan 8.240 nan 0.000 0.446 264 L N 3.911 125.123 121.223 -0.018 0.000 2.265 264 L HA 0.514 4.846 4.340 -0.013 0.000 0.289 264 L C -0.975 175.887 176.870 -0.013 0.000 1.033 264 L CA -0.387 54.450 54.840 -0.004 0.000 0.814 264 L CB 0.425 42.476 42.059 -0.012 0.000 1.203 264 L HN 0.570 nan 8.230 nan 0.000 0.423 265 L N 6.493 127.745 121.223 0.048 0.000 2.265 265 L HA 0.494 4.826 4.340 -0.013 0.000 0.289 265 L C -0.450 176.517 176.870 0.162 0.000 1.033 265 L CA -0.175 54.714 54.840 0.081 0.000 0.814 265 L CB 1.021 43.165 42.059 0.141 0.000 1.203 265 L HN 0.475 nan 8.230 nan 0.000 0.423 266 I N 3.423 124.051 120.570 0.097 0.000 2.362 266 I HA 0.229 4.391 4.170 -0.013 0.000 0.289 266 I C 0.070 176.290 176.117 0.172 0.000 0.994 266 I CA -0.517 60.841 61.300 0.096 0.000 1.158 266 I CB 1.586 39.553 38.000 -0.055 0.000 1.315 266 I HN 0.570 nan 8.210 nan 0.000 0.451 267 N N 8.411 127.195 118.700 0.141 0.000 2.442 267 N HA 0.148 4.881 4.740 -0.013 0.000 0.265 267 N C -1.868 173.629 175.510 -0.022 0.000 1.138 267 N CA -1.458 51.663 53.050 0.118 0.000 0.956 267 N CB 1.797 40.355 38.487 0.118 0.000 1.067 267 N HN 0.265 nan 8.380 nan 0.000 0.474 268 P HA -0.102 nan 4.420 nan 0.000 0.218 268 P C 0.427 177.744 177.300 0.028 0.000 1.148 268 P CA 1.523 64.394 63.100 -0.382 0.000 0.822 268 P CB 0.302 31.668 31.700 -0.556 0.000 0.784 269 K N -1.800 118.645 120.400 0.073 0.000 2.525 269 K HA 0.013 4.325 4.320 -0.013 0.000 0.192 269 K C 0.471 177.217 176.600 0.243 0.000 1.029 269 K CA -0.169 56.209 56.287 0.151 0.000 1.029 269 K CB -0.356 32.204 32.500 0.099 0.000 0.814 269 K HN 0.119 nan 8.250 nan 0.000 0.503 270 F N 2.539 122.549 119.950 0.101 0.000 2.502 270 F HA 0.084 4.603 4.527 -0.013 0.000 0.371 270 F C -0.089 175.820 175.800 0.181 0.000 1.083 270 F CA -0.898 57.159 58.000 0.095 0.000 1.174 270 F CB 0.197 39.218 39.000 0.035 0.000 1.096 270 F HN -0.223 nan 8.300 nan 0.000 0.545 271 S N 6.559 122.268 115.700 0.015 0.000 2.531 271 S HA 0.188 4.651 4.470 -0.013 0.000 0.279 271 S C 0.312 174.426 174.600 -0.810 0.000 1.305 271 S CA -0.325 57.723 58.200 -0.253 0.000 1.058 271 S CB 0.384 63.538 63.200 -0.077 0.000 0.899 271 S HN 0.695 nan 8.310 nan 0.000 0.493 272 K N 0.529 120.161 120.400 -1.280 0.000 3.230 272 K HA -0.153 4.159 4.320 -0.013 0.000 0.285 272 K C 0.862 176.399 176.600 -1.772 0.000 1.196 272 K CA 0.989 56.131 56.287 -1.908 0.000 0.838 272 K CB -1.683 30.252 32.500 -0.942 0.000 1.262 272 K HN 0.897 nan 8.250 nan 0.000 0.492 273 W N 0.194 120.596 121.300 -1.497 0.000 2.364 273 W HA -0.227 4.425 4.660 -0.013 0.000 0.281 273 W C 1.265 177.527 176.519 -0.429 0.000 1.219 273 W CA 1.358 58.118 57.345 -0.975 0.000 1.220 273 W CB -1.269 27.922 29.460 -0.447 0.000 1.127 273 W HN 0.486 nan 8.180 nan 0.000 0.556 274 W N 1.588 122.481 121.300 -0.678 0.000 2.467 274 W HA 0.096 4.748 4.660 -0.013 0.000 0.275 274 W C 1.712 178.159 176.519 -0.120 0.000 1.239 274 W CA 1.369 58.441 57.345 -0.455 0.000 1.266 274 W CB -1.370 27.777 29.460 -0.522 0.000 1.112 274 W HN -0.102 nan 8.180 nan 0.000 0.576 275 E N 0.983 120.913 120.200 -0.450 0.000 2.268 275 E HA -0.150 4.192 4.350 -0.013 0.000 0.195 275 E C 2.152 178.709 176.600 -0.071 0.000 0.995 275 E CA 1.377 57.672 56.400 -0.177 0.000 0.836 275 E CB -0.096 29.425 29.700 -0.298 0.000 0.763 275 E HN 0.257 nan 8.360 nan 0.000 0.491 276 V N 1.222 121.085 119.914 -0.085 0.000 2.323 276 V HA -0.223 3.889 4.120 -0.013 0.000 0.244 276 V C 2.231 178.342 176.094 0.028 0.000 1.041 276 V CA 1.291 63.599 62.300 0.014 0.000 1.025 276 V CB -0.316 31.569 31.823 0.103 0.000 0.656 276 V HN 0.271 nan 8.190 nan 0.000 0.451 277 L N 0.523 121.748 121.223 0.003 0.000 2.056 277 L HA -0.187 4.145 4.340 -0.013 0.000 0.207 277 L C 2.718 179.641 176.870 0.087 0.000 1.078 277 L CA 2.172 56.980 54.840 -0.053 0.000 0.749 277 L CB -0.816 40.994 42.059 -0.414 0.000 0.901 277 L HN 0.567 nan 8.230 nan 0.000 0.433 278 E N 0.577 120.897 120.200 0.200 0.000 2.150 278 E HA -0.276 4.066 4.350 -0.013 0.000 0.193 278 E C 1.785 178.456 176.600 0.118 0.000 0.985 278 E CA 1.630 58.172 56.400 0.237 0.000 0.814 278 E CB -0.402 29.457 29.700 0.265 0.000 0.752 278 E HN 0.461 nan 8.360 nan 0.000 0.466 279 N N 0.711 119.456 118.700 0.076 0.000 2.244 279 N HA -0.112 4.620 4.740 -0.013 0.000 0.183 279 N C 1.846 177.380 175.510 0.039 0.000 1.016 279 N CA 0.893 53.969 53.050 0.044 0.000 0.866 279 N CB -0.085 38.416 38.487 0.025 0.000 0.980 279 N HN 0.219 nan 8.380 nan 0.000 0.430 280 L N -0.591 120.657 121.223 0.043 0.000 2.109 280 L HA -0.076 4.256 4.340 -0.013 0.000 0.207 280 L C 2.111 179.006 176.870 0.041 0.000 1.086 280 L CA 1.151 56.010 54.840 0.033 0.000 0.760 280 L CB -0.532 41.542 42.059 0.026 0.000 0.910 280 L HN 0.247 nan 8.230 nan 0.000 0.437 281 T N 0.525 115.118 114.554 0.065 0.000 2.698 281 T HA -0.077 4.265 4.350 -0.013 0.000 0.260 281 T C 1.274 176.004 174.700 0.049 0.000 1.044 281 T CA 1.290 63.431 62.100 0.068 0.000 1.149 281 T CB -0.158 68.777 68.868 0.112 0.000 0.864 281 T HN 0.224 nan 8.240 nan 0.000 0.419 282 L N -0.011 121.243 121.223 0.051 0.000 2.728 282 L HA 0.610 4.943 4.340 -0.013 0.000 0.235 282 L C 1.159 178.043 176.870 0.024 0.000 1.197 282 L CA 0.430 55.289 54.840 0.033 0.000 0.992 282 L CB -0.121 41.956 42.059 0.030 0.000 1.263 282 L HN 0.009 nan 8.230 nan 0.000 0.484 283 E N 0.168 120.383 120.200 0.024 0.000 2.555 283 E HA 0.276 4.619 4.350 -0.013 0.000 0.209 283 E C 1.760 178.367 176.600 0.013 0.000 0.847 283 E CA 0.773 57.183 56.400 0.016 0.000 1.438 283 E CB 0.292 30.000 29.700 0.015 0.000 1.420 283 E HN 0.253 nan 8.360 nan 0.000 0.755 284 G N -0.681 108.128 108.800 0.015 0.000 3.192 284 G HA2 0.341 4.293 3.960 -0.013 0.000 0.239 284 G HA3 0.341 4.293 3.960 -0.013 0.000 0.239 284 G C 0.943 175.852 174.900 0.015 0.000 1.084 284 G CA 0.037 45.144 45.100 0.011 0.000 0.784 284 G HN 0.476 nan 8.290 nan 0.000 0.540 285 G N -0.038 108.774 108.800 0.019 0.000 2.321 285 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.287 285 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.287 285 G C 0.264 175.177 174.900 0.022 0.000 1.018 285 G CA 0.421 45.533 45.100 0.020 0.000 0.855 285 G HN 0.717 nan 8.290 nan 0.000 0.507 286 V N 0.720 120.649 119.914 0.025 0.000 2.498 286 V HA 0.424 4.537 4.120 -0.013 0.000 0.279 286 V C 1.053 177.157 176.094 0.017 0.000 1.048 286 V CA 0.058 62.372 62.300 0.024 0.000 0.967 286 V CB 1.476 33.313 31.823 0.024 0.000 0.988 286 V HN 0.323 nan 8.190 nan 0.000 0.473 287 T N 6.640 121.193 114.554 -0.001 0.000 2.832 287 T HA 0.531 4.873 4.350 -0.013 0.000 0.296 287 T C -0.079 174.541 174.700 -0.133 0.000 0.968 287 T CA 0.097 62.152 62.100 -0.075 0.000 1.107 287 T CB 0.362 69.158 68.868 -0.120 0.000 0.916 287 T HN 0.391 nan 8.240 nan 0.000 0.517 288 I N 3.493 123.970 120.570 -0.155 0.000 2.355 288 I HA 0.229 4.391 4.170 -0.013 0.000 0.288 288 I C -0.284 175.710 176.117 -0.204 0.000 0.999 288 I CA -0.800 60.438 61.300 -0.103 0.000 1.163 288 I CB 0.899 38.892 38.000 -0.011 0.000 1.316 288 I HN 0.677 nan 8.210 nan 0.000 0.454 289 H N 5.613 124.682 119.070 -0.000 0.000 2.908 289 H HA 0.493 5.042 4.556 -0.013 0.000 0.269 289 H C 0.279 175.583 175.328 -0.040 0.000 1.303 289 H CA -0.281 55.760 56.048 -0.013 0.000 1.341 289 H CB 0.394 30.148 29.762 -0.013 0.000 1.519 289 H HN 0.670 nan 8.280 nan 0.000 0.505 290 A N 2.532 125.358 122.820 0.010 0.000 2.302 290 A HA 0.424 4.736 4.320 -0.013 0.000 0.285 290 A C 0.693 178.244 177.584 -0.054 0.000 1.105 290 A CA -0.628 51.377 52.037 -0.053 0.000 0.816 290 A CB 0.205 19.159 19.000 -0.076 0.000 1.067 290 A HN 0.681 nan 8.150 nan 0.000 0.489 291 T N -0.598 113.900 114.554 -0.094 0.000 2.868 291 T HA 0.224 4.566 4.350 -0.013 0.000 0.292 291 T C 1.183 175.839 174.700 -0.073 0.000 1.028 291 T CA 0.066 62.124 62.100 -0.070 0.000 1.059 291 T CB 1.098 69.923 68.868 -0.071 0.000 0.991 291 T HN 0.662 nan 8.240 nan 0.000 0.531 292 K N 1.153 121.529 120.400 -0.040 0.000 2.020 292 K HA -0.175 4.138 4.320 -0.013 0.000 0.212 292 K C 2.080 178.669 176.600 -0.019 0.000 1.050 292 K CA 2.302 58.568 56.287 -0.036 0.000 0.929 292 K CB -1.431 31.062 32.500 -0.013 0.000 0.714 292 K HN 0.965 nan 8.250 nan 0.000 0.443 293 D N 0.178 120.590 120.400 0.020 0.000 2.178 293 D HA -0.164 4.468 4.640 -0.013 0.000 0.201 293 D C 2.142 178.526 176.300 0.141 0.000 0.980 293 D CA 1.507 55.567 54.000 0.099 0.000 0.842 293 D CB -0.434 40.459 40.800 0.155 0.000 0.948 293 D HN 0.456 nan 8.370 nan 0.000 0.472 294 L N 0.213 121.391 121.223 -0.075 0.000 2.068 294 L HA -0.048 4.285 4.340 -0.013 0.000 0.204 294 L C 2.692 179.561 176.870 -0.001 0.000 1.076 294 L CA 1.199 55.838 54.840 -0.334 0.000 0.753 294 L CB -0.358 41.208 42.059 -0.821 0.000 0.910 294 L HN -0.138 nan 8.230 nan 0.000 0.439 295 K N -0.604 119.761 120.400 -0.059 0.000 2.044 295 K HA -0.229 4.083 4.320 -0.013 0.000 0.210 295 K C 1.985 178.488 176.600 -0.162 0.000 1.049 295 K CA 2.231 58.436 56.287 -0.137 0.000 0.927 295 K CB -0.337 31.970 32.500 -0.322 0.000 0.713 295 K HN 0.629 nan 8.250 nan 0.000 0.443 296 T N -1.937 112.583 114.554 -0.056 0.000 2.881 296 T HA -0.046 4.296 4.350 -0.013 0.000 0.270 296 T C 1.882 176.674 174.700 0.153 0.000 1.068 296 T CA 1.032 63.147 62.100 0.026 0.000 1.131 296 T CB -0.246 68.649 68.868 0.045 0.000 0.871 296 T HN 0.263 nan 8.240 nan 0.000 0.479 297 A N -0.018 122.969 122.820 0.278 0.000 1.935 297 A HA 0.190 4.502 4.320 -0.013 0.000 0.214 297 A C 2.109 179.969 177.584 0.460 0.000 1.178 297 A CA 0.851 53.137 52.037 0.415 0.000 0.640 297 A CB -0.916 18.483 19.000 0.664 0.000 0.825 297 A HN 0.536 nan 8.150 nan 0.000 0.447 298 Y N -0.245 120.282 120.300 0.379 0.000 2.163 298 Y HA -0.121 4.421 4.550 -0.013 0.000 0.288 298 Y C 1.813 177.846 175.900 0.223 0.000 1.136 298 Y CA 1.035 59.306 58.100 0.286 0.000 1.147 298 Y CB -0.684 38.002 38.460 0.376 0.000 0.987 298 Y HN 0.258 nan 8.280 nan 0.000 0.509 299 F N 1.157 121.025 119.950 -0.137 0.000 2.171 299 F HA -0.157 4.362 4.527 -0.013 0.000 0.300 299 F C 2.108 177.781 175.800 -0.211 0.000 1.090 299 F CA 1.539 59.383 58.000 -0.261 0.000 1.293 299 F CB -1.035 37.882 39.000 -0.138 0.000 1.013 299 F HN 0.124 nan 8.300 nan 0.000 0.486 300 D N -0.211 120.227 120.400 0.064 0.000 2.117 300 D HA -0.122 4.510 4.640 -0.013 0.000 0.198 300 D C 2.219 178.409 176.300 -0.183 0.000 0.982 300 D CA 0.923 54.900 54.000 -0.039 0.000 0.828 300 D CB -0.217 40.587 40.800 0.007 0.000 0.967 300 D HN 0.030 nan 8.370 nan 0.000 0.464 301 K N 0.311 120.527 120.400 -0.306 0.000 2.211 301 K HA 0.029 4.341 4.320 -0.013 0.000 0.203 301 K C 2.200 178.442 176.600 -0.595 0.000 1.050 301 K CA 0.288 56.190 56.287 -0.642 0.000 0.945 301 K CB -0.288 31.447 32.500 -1.274 0.000 0.732 301 K HN 0.270 nan 8.250 nan 0.000 0.451 302 L N 0.011 120.967 121.223 -0.446 0.000 2.068 302 L HA -0.091 4.242 4.340 -0.013 0.000 0.204 302 L C 2.031 178.734 176.870 -0.277 0.000 1.076 302 L CA 0.860 55.479 54.840 -0.367 0.000 0.753 302 L CB -0.411 41.394 42.059 -0.423 0.000 0.910 302 L HN 0.111 nan 8.230 nan 0.000 0.439 303 N N 0.113 118.663 118.700 -0.250 0.000 2.223 303 N HA -0.242 4.490 4.740 -0.013 0.000 0.185 303 N C 1.799 177.216 175.510 -0.155 0.000 1.016 303 N CA 0.993 53.932 53.050 -0.186 0.000 0.863 303 N CB 0.087 38.486 38.487 -0.146 0.000 0.983 303 N HN 0.261 nan 8.380 nan 0.000 0.429 304 E N -0.381 119.713 120.200 -0.176 0.000 2.204 304 E HA -0.088 4.254 4.350 -0.013 0.000 0.194 304 E C 1.137 177.652 176.600 -0.141 0.000 0.989 304 E CA 0.647 56.955 56.400 -0.152 0.000 0.824 304 E CB 0.096 29.690 29.700 -0.178 0.000 0.756 304 E HN 0.401 nan 8.360 nan 0.000 0.477 305 L N -1.026 120.098 121.223 -0.166 0.000 2.640 305 L HA 0.255 4.588 4.340 -0.013 0.000 0.230 305 L C 1.344 178.154 176.870 -0.100 0.000 1.123 305 L CA 0.415 55.182 54.840 -0.121 0.000 0.900 305 L CB 0.753 42.738 42.059 -0.124 0.000 1.146 305 L HN 0.332 nan 8.230 nan 0.000 0.484 306 G N 0.416 109.145 108.800 -0.117 0.000 2.168 306 G HA2 -0.377 3.575 3.960 -0.013 0.000 0.263 306 G HA3 -0.377 3.575 3.960 -0.013 0.000 0.263 306 G C 0.895 175.728 174.900 -0.113 0.000 0.977 306 G CA 0.717 45.754 45.100 -0.106 0.000 0.659 306 G HN 0.259 nan 8.290 nan 0.000 0.533 307 K N -0.464 119.860 120.400 -0.128 0.000 2.417 307 K HA 0.409 4.721 4.320 -0.013 0.000 0.196 307 K C 1.145 177.645 176.600 -0.167 0.000 1.023 307 K CA -0.229 55.990 56.287 -0.114 0.000 1.122 307 K CB -0.042 32.413 32.500 -0.074 0.000 0.850 307 K HN 0.334 nan 8.250 nan 0.000 0.521 308 L N 2.375 123.460 121.223 -0.230 0.000 2.376 308 L HA 0.104 4.436 4.340 -0.013 0.000 0.250 308 L C -0.036 176.674 176.870 -0.267 0.000 1.335 308 L CA 0.170 54.809 54.840 -0.335 0.000 1.214 308 L CB -1.241 40.559 42.059 -0.433 0.000 1.395 308 L HN 0.199 nan 8.230 nan 0.000 0.424 309 T N -1.616 112.820 114.554 -0.196 0.000 2.701 309 T HA 0.073 4.415 4.350 -0.013 0.000 0.303 309 T C 1.078 175.690 174.700 -0.147 0.000 1.030 309 T CA 0.192 62.209 62.100 -0.139 0.000 1.010 309 T CB 0.774 69.590 68.868 -0.088 0.000 1.007 309 T HN 0.482 nan 8.240 nan 0.000 0.532 310 E N 0.972 121.111 120.200 -0.101 0.000 2.058 310 E HA -0.112 4.230 4.350 -0.013 0.000 0.194 310 E C 2.229 178.791 176.600 -0.063 0.000 0.997 310 E CA 1.869 58.220 56.400 -0.080 0.000 0.801 310 E CB -1.076 28.592 29.700 -0.053 0.000 0.746 310 E HN 0.806 nan 8.360 nan 0.000 0.450 311 A N 0.294 123.086 122.820 -0.048 0.000 2.125 311 A HA -0.084 4.228 4.320 -0.013 0.000 0.219 311 A C 1.970 179.547 177.584 -0.010 0.000 1.156 311 A CA 1.272 53.296 52.037 -0.022 0.000 0.671 311 A CB -0.461 18.532 19.000 -0.013 0.000 0.794 311 A HN 0.356 nan 8.150 nan 0.000 0.459 312 I N -0.912 119.632 120.570 -0.044 0.000 2.628 312 I HA -0.109 4.053 4.170 -0.013 0.000 0.255 312 I C 2.399 178.514 176.117 -0.005 0.000 1.119 312 I CA 0.968 62.254 61.300 -0.023 0.000 1.448 312 I CB -1.600 36.325 38.000 -0.124 0.000 1.133 312 I HN 0.410 nan 8.210 nan 0.000 0.438 313 Q N 0.460 120.197 119.800 -0.105 0.000 2.124 313 Q HA -0.209 4.123 4.340 -0.013 0.000 0.202 313 Q C 2.506 178.556 176.000 0.084 0.000 0.977 313 Q CA 2.216 57.991 55.803 -0.047 0.000 0.850 313 Q CB -0.224 28.430 28.738 -0.138 0.000 0.901 313 Q HN 0.725 nan 8.270 nan 0.000 0.429 314 C N -0.449 118.874 119.300 0.038 0.000 2.467 314 C HA 0.128 4.580 4.460 -0.013 0.000 0.279 314 C C 1.595 176.611 174.990 0.045 0.000 1.347 314 C CA -0.161 58.881 59.018 0.041 0.000 1.748 314 C CB -0.377 27.374 27.740 0.019 0.000 1.977 314 C HN 0.143 nan 8.230 nan 0.000 0.501 315 K N 1.481 121.912 120.400 0.052 0.000 2.675 315 K HA 0.207 4.519 4.320 -0.013 0.000 0.213 315 K C -0.554 176.080 176.600 0.057 0.000 1.074 315 K CA 0.156 56.464 56.287 0.036 0.000 1.172 315 K CB 0.233 32.754 32.500 0.035 0.000 0.927 315 K HN 0.489 nan 8.250 nan 0.000 0.471 316 T N 0.345 114.960 114.554 0.102 0.000 3.050 316 T HA 0.313 4.655 4.350 -0.013 0.000 0.310 316 T C -0.522 174.206 174.700 0.046 0.000 0.978 316 T CA -0.507 61.671 62.100 0.130 0.000 1.013 316 T CB 1.735 70.833 68.868 0.383 0.000 1.000 316 T HN -0.204 nan 8.240 nan 0.000 0.447 332 L N 2.312 123.560 121.223 0.041 0.000 2.322 332 L HA 0.631 4.964 4.340 -0.013 0.000 0.279 332 L C 0.835 177.744 176.870 0.065 0.000 1.036 332 L CA -0.287 54.579 54.840 0.042 0.000 0.807 332 L CB 1.500 43.576 42.059 0.029 0.000 1.226 332 L HN 0.707 nan 8.230 nan 0.000 0.433 333 D N 2.607 123.038 120.400 0.051 0.000 2.087 333 D HA -0.075 4.557 4.640 -0.013 0.000 0.210 333 D C 0.276 176.654 176.300 0.131 0.000 0.973 333 D CA 1.160 55.191 54.000 0.053 0.000 0.882 333 D CB 0.076 40.860 40.800 -0.027 0.000 1.019 333 D HN 0.559 nan 8.370 nan 0.000 0.450 334 L N -0.945 120.323 121.223 0.074 0.000 2.827 334 L HA -0.154 4.178 4.340 -0.013 0.000 0.637 334 L C -0.763 176.185 176.870 0.130 0.000 1.007 334 L CA 0.396 55.283 54.840 0.078 0.000 1.336 334 L CB -0.956 41.141 42.059 0.063 0.000 1.826 334 L HN 0.211 nan 8.230 nan 0.000 0.871 335 A N 3.598 126.451 122.820 0.055 0.000 2.282 335 A HA 0.977 5.289 4.320 -0.013 0.000 0.319 335 A C 0.205 177.784 177.584 -0.009 0.000 1.121 335 A CA 0.179 52.243 52.037 0.044 0.000 0.836 335 A CB 1.471 20.471 19.000 0.001 0.000 1.146 335 A HN 1.835 nan 8.150 nan 0.000 0.494 336 A N 1.447 124.241 122.820 -0.044 0.000 2.398 336 A HA 0.723 5.035 4.320 -0.013 0.000 0.301 336 A C -0.543 176.929 177.584 -0.186 0.000 1.041 336 A CA -0.615 51.355 52.037 -0.110 0.000 0.711 336 A CB 1.049 19.974 19.000 -0.125 0.000 1.240 336 A HN 1.077 nan 8.150 nan 0.000 0.420 337 K N 1.017 121.281 120.400 -0.227 0.000 2.533 337 K HA 0.734 5.046 4.320 -0.013 0.000 0.272 337 K C -1.567 174.859 176.600 -0.290 0.000 0.985 337 K CA -0.803 55.305 56.287 -0.298 0.000 0.876 337 K CB 0.995 33.378 32.500 -0.194 0.000 1.452 337 K HN 0.255 nan 8.250 nan 0.000 0.439 338 F N 0.235 120.097 119.950 -0.146 0.000 2.410 338 F HA 0.498 5.017 4.527 -0.013 0.000 0.334 338 F C 0.593 176.342 175.800 -0.084 0.000 1.134 338 F CA -0.131 57.784 58.000 -0.142 0.000 1.227 338 F CB 1.341 40.264 39.000 -0.129 0.000 1.194 338 F HN 0.508 nan 8.300 nan 0.000 0.571 339 V N 0.807 120.857 119.914 0.226 0.000 2.655 339 V HA 0.374 4.487 4.120 -0.013 0.000 0.301 339 V C 0.255 176.464 176.094 0.190 0.000 1.082 339 V CA -0.377 62.033 62.300 0.183 0.000 0.899 339 V CB 1.734 33.627 31.823 0.116 0.000 1.014 339 V HN 0.756 nan 8.190 nan 0.000 0.429 340 T N -0.212 114.413 114.554 0.119 0.000 3.107 340 T HA 0.484 4.826 4.350 -0.013 0.000 0.249 340 T C 0.664 175.419 174.700 0.092 0.000 1.096 340 T CA 0.599 62.745 62.100 0.076 0.000 1.012 340 T CB -0.346 68.536 68.868 0.024 0.000 0.977 340 T HN 2.067 nan 8.240 nan 0.000 0.527 341 S N -1.172 114.582 115.700 0.089 0.000 2.636 341 S HA 0.393 4.855 4.470 -0.013 0.000 0.268 341 S C 0.587 175.166 174.600 -0.035 0.000 1.159 341 S CA -0.442 57.806 58.200 0.080 0.000 0.815 341 S CB 1.011 64.231 63.200 0.033 0.000 1.130 341 S HN -0.064 nan 8.310 nan 0.000 0.471 342 T N 1.534 116.098 114.554 0.016 0.000 2.708 342 T HA -0.047 4.296 4.350 -0.013 0.000 0.266 342 T C 1.380 176.027 174.700 -0.088 0.000 1.037 342 T CA 2.215 64.284 62.100 -0.052 0.000 1.146 342 T CB -0.668 68.272 68.868 0.120 0.000 0.865 342 T HN 0.747 nan 8.240 nan 0.000 0.435 343 E N 1.263 121.435 120.200 -0.047 0.000 2.085 343 E HA -0.111 4.231 4.350 -0.013 0.000 0.194 343 E C 2.396 178.948 176.600 -0.080 0.000 0.994 343 E CA 1.284 57.649 56.400 -0.058 0.000 0.801 343 E CB -0.416 29.260 29.700 -0.040 0.000 0.743 343 E HN 0.383 nan 8.360 nan 0.000 0.453 344 S N -0.188 115.468 115.700 -0.075 0.000 2.368 344 S HA -0.089 4.373 4.470 -0.013 0.000 0.224 344 S C 2.079 176.685 174.600 0.010 0.000 1.029 344 S CA 1.025 59.195 58.200 -0.050 0.000 0.988 344 S CB -0.313 62.892 63.200 0.009 0.000 0.838 344 S HN 0.327 nan 8.310 nan 0.000 0.462 345 A N 1.633 124.375 122.820 -0.130 0.000 1.908 345 A HA -0.050 4.262 4.320 -0.013 0.000 0.218 345 A C 2.129 179.696 177.584 -0.027 0.000 1.181 345 A CA 1.695 53.643 52.037 -0.148 0.000 0.627 345 A CB -0.900 17.653 19.000 -0.745 0.000 0.818 345 A HN 0.633 nan 8.150 nan 0.000 0.445 346 I N -0.728 119.780 120.570 -0.103 0.000 2.127 346 I HA -0.357 3.805 4.170 -0.013 0.000 0.241 346 I C 2.872 178.920 176.117 -0.116 0.000 1.075 346 I CA 1.857 63.058 61.300 -0.165 0.000 1.334 346 I CB -0.510 37.386 38.000 -0.174 0.000 1.040 346 I HN 0.451 nan 8.210 nan 0.000 0.405 347 Q N -0.274 119.457 119.800 -0.116 0.000 2.077 347 Q HA -0.285 4.047 4.340 -0.013 0.000 0.206 347 Q C 2.175 178.074 176.000 -0.169 0.000 0.989 347 Q CA 2.090 57.801 55.803 -0.153 0.000 0.853 347 Q CB -0.307 28.314 28.738 -0.196 0.000 0.907 347 Q HN 0.611 nan 8.270 nan 0.000 0.418 348 H N -0.145 118.856 119.070 -0.116 0.000 2.319 348 H HA -0.115 4.433 4.556 -0.013 0.000 0.299 348 H C 1.967 177.175 175.328 -0.200 0.000 1.092 348 H CA 1.633 57.602 56.048 -0.132 0.000 1.302 348 H CB 0.023 29.753 29.762 -0.054 0.000 1.373 348 H HN 0.175 nan 8.280 nan 0.000 0.497 349 I N 0.467 121.057 120.570 0.034 0.000 2.286 349 I HA -0.241 3.921 4.170 -0.013 0.000 0.248 349 I C 1.343 177.438 176.117 -0.038 0.000 1.115 349 I CA 0.939 62.264 61.300 0.042 0.000 1.392 349 I CB -0.129 37.892 38.000 0.035 0.000 1.065 349 I HN 0.304 nan 8.210 nan 0.000 0.418 350 N N 0.193 118.852 118.700 -0.069 0.000 2.571 350 N HA -0.087 4.645 4.740 -0.013 0.000 0.189 350 N C 1.613 177.070 175.510 -0.089 0.000 1.154 350 N CA 1.280 54.302 53.050 -0.046 0.000 0.907 350 N CB -0.338 38.110 38.487 -0.065 0.000 0.977 350 N HN 0.465 nan 8.380 nan 0.000 0.449 351 T N -3.071 111.350 114.554 -0.220 0.000 3.081 351 T HA 0.043 4.385 4.350 -0.013 0.000 0.250 351 T C 0.499 175.044 174.700 -0.257 0.000 1.100 351 T CA 0.068 62.020 62.100 -0.247 0.000 1.038 351 T CB -0.108 68.581 68.868 -0.299 0.000 0.962 351 T HN 0.082 nan 8.240 nan 0.000 0.516 352 H N 1.775 120.830 119.070 -0.025 0.000 2.580 352 H HA 0.462 5.011 4.556 -0.013 0.000 0.322 352 H C 0.162 175.556 175.328 0.111 0.000 1.082 352 H CA -0.680 55.347 56.048 -0.035 0.000 1.383 352 H CB 1.177 30.773 29.762 -0.277 0.000 1.450 352 H HN 0.148 nan 8.280 nan 0.000 0.505 353 S N 2.075 117.907 115.700 0.220 0.000 2.552 353 S HA 0.021 4.484 4.470 -0.013 0.000 0.289 353 S C 0.752 175.509 174.600 0.261 0.000 1.304 353 S CA -0.362 57.945 58.200 0.177 0.000 1.063 353 S CB 0.216 63.485 63.200 0.116 0.000 0.848 353 S HN 0.784 nan 8.310 nan 0.000 0.499 354 S N 3.775 119.567 115.700 0.153 0.000 2.617 354 S HA 0.551 5.014 4.470 -0.013 0.000 0.255 354 S C 0.718 175.331 174.600 0.021 0.000 1.318 354 S CA 0.226 58.446 58.200 0.033 0.000 0.978 354 S CB 0.173 63.347 63.200 -0.043 0.000 0.961 354 S HN 1.835 nan 8.310 nan 0.000 0.582 355 R N -0.286 120.151 120.500 -0.105 0.000 3.122 355 R HA -0.026 4.306 4.340 -0.013 0.000 0.262 355 R C -0.328 175.988 176.300 0.027 0.000 1.035 355 R CA 1.345 57.421 56.100 -0.039 0.000 0.685 355 R CB -3.321 26.994 30.300 0.025 0.000 1.254 355 R HN 2.035 nan 8.270 nan 0.000 0.398 356 H N -2.122 116.984 119.070 0.059 0.000 2.930 356 H HA 0.853 5.401 4.556 -0.013 0.000 0.371 356 H C 0.220 175.606 175.328 0.097 0.000 1.169 356 H CA -0.421 55.665 56.048 0.063 0.000 1.157 356 H CB 1.491 31.278 29.762 0.042 0.000 1.789 356 H HN 0.739 nan 8.280 nan 0.000 0.547 357 T N 0.030 114.744 114.554 0.267 0.000 2.943 357 T HA 0.569 4.911 4.350 -0.013 0.000 0.284 357 T C -0.798 174.103 174.700 0.335 0.000 1.015 357 T CA -0.935 61.350 62.100 0.309 0.000 1.042 357 T CB 1.550 70.644 68.868 0.376 0.000 1.055 357 T HN 0.686 nan 8.240 nan 0.000 0.500 358 D N -0.022 120.618 120.400 0.399 0.000 2.756 358 D HA 0.583 5.215 4.640 -0.013 0.000 0.226 358 D C -1.087 175.524 176.300 0.517 0.000 1.186 358 D CA -0.548 53.695 54.000 0.405 0.000 0.845 358 D CB 2.402 43.442 40.800 0.400 0.000 1.610 358 D HN 0.888 nan 8.370 nan 0.000 0.465 359 A N 1.379 124.443 122.820 0.407 0.000 2.401 359 A HA 0.740 5.052 4.320 -0.013 0.000 0.310 359 A C -1.072 176.536 177.584 0.039 0.000 1.075 359 A CA -0.743 51.476 52.037 0.303 0.000 0.746 359 A CB 1.476 20.565 19.000 0.148 0.000 1.277 359 A HN 0.583 nan 8.150 nan 0.000 0.425 360 I N 2.238 122.706 120.570 -0.170 0.000 2.433 360 I HA 0.595 4.757 4.170 -0.013 0.000 0.292 360 I C -1.329 174.716 176.117 -0.121 0.000 1.001 360 I CA -0.871 60.147 61.300 -0.470 0.000 1.119 360 I CB 1.730 39.089 38.000 -1.069 0.000 1.289 360 I HN 0.338 nan 8.210 nan 0.000 0.438 361 V N 6.518 126.305 119.914 -0.211 0.000 2.328 361 V HA 0.560 4.672 4.120 -0.013 0.000 0.278 361 V C -0.036 175.922 176.094 -0.226 0.000 1.021 361 V CA -0.186 62.026 62.300 -0.147 0.000 0.838 361 V CB 0.878 32.573 31.823 -0.213 0.000 0.999 361 V HN 0.835 nan 8.190 nan 0.000 0.447 362 T N 2.680 117.229 114.554 -0.008 0.000 2.830 362 T HA 0.344 4.686 4.350 -0.013 0.000 0.322 362 T C -0.012 174.804 174.700 0.194 0.000 1.501 362 T CA -0.395 61.692 62.100 -0.023 0.000 1.036 362 T CB 2.137 70.939 68.868 -0.110 0.000 1.379 362 T HN 0.584 nan 8.240 nan 0.000 0.493 363 E N 1.362 121.622 120.200 0.100 0.000 2.472 363 E HA 0.127 4.469 4.350 -0.013 0.000 0.196 363 E C 0.394 177.094 176.600 0.167 0.000 1.033 363 E CA -0.009 56.482 56.400 0.152 0.000 0.886 363 E CB 0.180 29.920 29.700 0.066 0.000 0.944 363 E HN 0.434 nan 8.360 nan 0.000 0.492 364 N N 1.984 120.739 118.700 0.091 0.000 2.401 364 N HA 0.014 4.747 4.740 -0.013 0.000 0.255 364 N C 0.627 176.127 175.510 -0.018 0.000 1.110 364 N CA 0.162 53.235 53.050 0.039 0.000 0.949 364 N CB 0.691 39.176 38.487 -0.003 0.000 1.110 364 N HN -0.039 nan 8.380 nan 0.000 0.490 365 K N 2.450 122.863 120.400 0.022 0.000 2.155 365 K HA -0.031 4.281 4.320 -0.013 0.000 0.203 365 K C 1.776 178.264 176.600 -0.186 0.000 1.052 365 K CA 1.123 57.353 56.287 -0.094 0.000 0.948 365 K CB 0.093 32.657 32.500 0.106 0.000 0.728 365 K HN 0.533 nan 8.250 nan 0.000 0.448 366 A N 2.009 124.778 122.820 -0.085 0.000 1.933 366 A HA -0.195 4.117 4.320 -0.013 0.000 0.218 366 A C 1.755 179.283 177.584 -0.093 0.000 1.175 366 A CA 1.706 53.701 52.037 -0.071 0.000 0.628 366 A CB -0.444 18.539 19.000 -0.028 0.000 0.814 366 A HN 0.205 nan 8.150 nan 0.000 0.444 367 N N 0.357 118.997 118.700 -0.100 0.000 2.171 367 N HA -0.030 4.703 4.740 -0.013 0.000 0.184 367 N C 1.864 177.285 175.510 -0.149 0.000 1.021 367 N CA 1.513 54.518 53.050 -0.075 0.000 0.854 367 N CB -0.594 37.873 38.487 -0.033 0.000 0.994 367 N HN 0.445 nan 8.380 nan 0.000 0.426 368 A N 1.489 124.062 122.820 -0.411 0.000 1.877 368 A HA -0.129 4.183 4.320 -0.013 0.000 0.216 368 A C 2.021 179.360 177.584 -0.408 0.000 1.186 368 A CA 1.296 52.897 52.037 -0.726 0.000 0.620 368 A CB -0.329 17.501 19.000 -1.951 0.000 0.822 368 A HN 0.142 nan 8.150 nan 0.000 0.443 369 E N -0.225 119.770 120.200 -0.342 0.000 2.106 369 E HA -0.173 4.169 4.350 -0.013 0.000 0.192 369 E C 1.977 178.542 176.600 -0.060 0.000 0.984 369 E CA 1.330 57.635 56.400 -0.159 0.000 0.806 369 E CB -0.308 29.321 29.700 -0.118 0.000 0.750 369 E HN 0.747 nan 8.360 nan 0.000 0.458 370 K N -0.009 120.364 120.400 -0.044 0.000 2.026 370 K HA -0.119 4.193 4.320 -0.013 0.000 0.208 370 K C 1.183 177.805 176.600 0.037 0.000 1.048 370 K CA 0.304 56.588 56.287 -0.005 0.000 0.929 370 K CB -0.172 32.328 32.500 0.001 0.000 0.713 370 K HN -0.071 nan 8.250 nan 0.000 0.439 374 G N 1.051 109.785 108.800 -0.111 0.000 2.545 374 G HA2 0.147 4.099 3.960 -0.013 0.000 0.212 374 G HA3 0.147 4.099 3.960 -0.013 0.000 0.212 374 G C 0.420 175.216 174.900 -0.173 0.000 1.144 374 G CA 0.599 45.620 45.100 -0.133 0.000 0.813 374 G HN 0.117 nan 8.290 nan 0.000 0.531 375 V N -0.637 119.122 119.914 -0.258 0.000 2.775 375 V HA 0.395 4.508 4.120 -0.013 0.000 0.299 375 V C -0.984 175.045 176.094 -0.109 0.000 1.062 375 V CA -1.096 61.057 62.300 -0.244 0.000 1.063 375 V CB 1.487 33.060 31.823 -0.416 0.000 0.994 375 V HN -0.037 nan 8.190 nan 0.000 0.483 376 D N 3.399 123.772 120.400 -0.045 0.000 2.468 376 D HA 0.544 5.176 4.640 -0.013 0.000 0.218 376 D C -0.292 175.998 176.300 -0.018 0.000 1.155 376 D CA 0.394 54.383 54.000 -0.020 0.000 0.924 376 D CB 0.792 41.598 40.800 0.010 0.000 1.029 376 D HN 0.776 nan 8.370 nan 0.000 0.515 377 S N -0.164 115.496 115.700 -0.068 0.000 2.533 377 S HA 0.200 4.662 4.470 -0.013 0.000 0.271 377 S C 1.073 175.622 174.600 -0.085 0.000 1.143 377 S CA -0.759 57.374 58.200 -0.112 0.000 0.891 377 S CB 1.912 65.136 63.200 0.041 0.000 1.105 377 S HN 0.212 nan 8.310 nan 0.000 0.468 378 S N 1.490 117.124 115.700 -0.109 0.000 2.359 378 S HA 0.089 4.551 4.470 -0.013 0.000 0.224 378 S C 1.020 175.617 174.600 -0.005 0.000 1.035 378 S CA 0.924 59.096 58.200 -0.047 0.000 1.018 378 S CB -0.220 62.961 63.200 -0.032 0.000 0.876 378 S HN 1.004 nan 8.310 nan 0.000 0.448 379 G N 0.233 109.058 108.800 0.041 0.000 2.662 379 G HA2 0.573 4.526 3.960 -0.013 0.000 0.302 379 G HA3 0.573 4.526 3.960 -0.013 0.000 0.302 379 G C -1.890 173.084 174.900 0.124 0.000 1.389 379 G CA -0.447 44.679 45.100 0.044 0.000 0.998 379 G HN 0.250 nan 8.290 nan 0.000 0.502 380 V N 2.361 122.298 119.914 0.037 0.000 2.709 380 V HA 0.791 4.903 4.120 -0.013 0.000 0.308 380 V C -1.720 174.435 176.094 0.102 0.000 1.062 380 V CA -0.957 61.466 62.300 0.205 0.000 0.901 380 V CB 1.617 33.566 31.823 0.210 0.000 1.003 380 V HN 0.639 nan 8.190 nan 0.000 0.425 381 Y N 5.154 125.615 120.300 0.269 0.000 2.393 381 Y HA 0.587 5.129 4.550 -0.013 0.000 0.341 381 Y C -0.677 175.408 175.900 0.308 0.000 0.988 381 Y CA -0.576 57.676 58.100 0.254 0.000 1.078 381 Y CB 1.838 40.425 38.460 0.211 0.000 1.203 381 Y HN 0.789 nan 8.280 nan 0.000 0.453 382 W N 5.839 127.252 121.300 0.188 0.000 2.424 382 W HA 0.408 5.060 4.660 -0.013 0.000 0.318 382 W C -0.516 176.050 176.519 0.078 0.000 1.016 382 W CA -1.704 55.696 57.345 0.090 0.000 1.268 382 W CB 0.416 29.912 29.460 0.061 0.000 1.297 382 W HN 0.671 nan 8.180 nan 0.000 0.428 383 N N 2.937 121.743 118.700 0.177 0.000 2.735 383 N HA -0.193 4.539 4.740 -0.013 0.000 0.248 383 N C -0.845 174.686 175.510 0.035 0.000 1.083 383 N CA 1.645 54.679 53.050 -0.025 0.000 0.703 383 N CB -1.423 36.896 38.487 -0.281 0.000 1.005 383 N HN 0.602 nan 8.380 nan 0.000 0.550 384 A N -1.098 121.823 122.820 0.167 0.000 2.572 384 A HA 0.701 5.014 4.320 -0.013 0.000 0.295 384 A C -0.127 177.555 177.584 0.164 0.000 1.072 384 A CA -0.201 51.998 52.037 0.270 0.000 0.691 384 A CB 1.648 20.931 19.000 0.471 0.000 1.291 384 A HN 0.191 nan 8.150 nan 0.000 0.404 385 S N 0.080 115.746 115.700 -0.056 0.000 2.528 385 S HA 0.340 4.803 4.470 -0.013 0.000 0.277 385 S C 1.603 175.813 174.600 -0.650 0.000 1.297 385 S CA 0.398 58.376 58.200 -0.370 0.000 1.052 385 S CB 0.363 63.255 63.200 -0.515 0.000 0.917 385 S HN 1.561 nan 8.310 nan 0.000 0.492 386 T N 3.354 117.444 114.554 -0.773 0.000 2.946 386 T HA -0.072 4.270 4.350 -0.013 0.000 0.271 386 T C 1.455 175.844 174.700 -0.518 0.000 1.104 386 T CA 0.621 62.070 62.100 -1.085 0.000 1.114 386 T CB -0.232 68.327 68.868 -0.514 0.000 0.867 386 T HN 0.608 nan 8.240 nan 0.000 0.513 387 R N 0.231 120.502 120.500 -0.382 0.000 2.316 387 R HA 0.147 4.479 4.340 -0.013 0.000 0.202 387 R C 1.088 177.342 176.300 -0.076 0.000 1.029 387 R CA 0.115 56.091 56.100 -0.207 0.000 1.018 387 R CB -1.034 29.131 30.300 -0.224 0.000 0.888 387 R HN 0.456 nan 8.270 nan 0.000 0.471 388 F N 1.036 120.999 119.950 0.023 0.000 2.722 388 F HA 0.034 4.553 4.527 -0.013 0.000 0.298 388 F C 1.436 177.347 175.800 0.185 0.000 1.175 388 F CA -0.260 57.826 58.000 0.144 0.000 1.462 388 F CB -0.528 38.640 39.000 0.280 0.000 1.111 388 F HN -0.102 nan 8.300 nan 0.000 0.592 389 A N 0.249 123.261 122.820 0.320 0.000 3.202 389 A HA 0.334 4.646 4.320 -0.013 0.000 0.258 389 A C 0.020 177.695 177.584 0.152 0.000 1.572 389 A CA -0.314 51.870 52.037 0.245 0.000 1.241 389 A CB -0.939 18.203 19.000 0.236 0.000 1.127 389 A HN 0.315 nan 8.150 nan 0.000 0.648 414 G N 1.713 110.496 108.800 -0.028 0.000 3.016 414 G HA2 0.649 4.601 3.960 -0.013 0.000 0.270 414 G HA3 0.649 4.601 3.960 -0.013 0.000 0.270 414 G C 0.352 175.230 174.900 -0.036 0.000 1.352 414 G CA -0.755 44.326 45.100 -0.033 0.000 1.060 414 G HN 0.693 nan 8.290 nan 0.000 0.538 415 L N 0.051 121.250 121.223 -0.039 0.000 2.549 415 L HA -0.001 4.331 4.340 -0.013 0.000 0.229 415 L C 2.028 178.868 176.870 -0.049 0.000 1.158 415 L CA 0.490 55.303 54.840 -0.045 0.000 0.842 415 L CB -0.452 41.579 42.059 -0.047 0.000 0.952 415 L HN 0.530 nan 8.230 nan 0.000 0.452 416 D N 0.675 121.051 120.400 -0.040 0.000 2.205 416 D HA -0.228 4.404 4.640 -0.013 0.000 0.190 416 D C 1.900 178.167 176.300 -0.055 0.000 1.002 416 D CA 1.765 55.741 54.000 -0.040 0.000 0.848 416 D CB -0.340 40.443 40.800 -0.028 0.000 0.975 416 D HN 0.329 nan 8.370 nan 0.000 0.449 417 G N -0.712 108.061 108.800 -0.046 0.000 3.314 417 G HA2 0.202 4.154 3.960 -0.013 0.000 0.238 417 G HA3 0.202 4.154 3.960 -0.013 0.000 0.238 417 G C 0.800 175.668 174.900 -0.052 0.000 1.184 417 G CA -0.149 44.923 45.100 -0.048 0.000 0.806 417 G HN 0.168 nan 8.290 nan 0.000 0.536 418 L N 0.367 121.553 121.223 -0.061 0.000 2.590 418 L HA 0.232 4.565 4.340 -0.013 0.000 0.227 418 L C 0.704 177.524 176.870 -0.083 0.000 1.099 418 L CA 0.054 54.860 54.840 -0.057 0.000 0.872 418 L CB 0.444 42.476 42.059 -0.045 0.000 1.088 418 L HN 0.149 nan 8.230 nan 0.000 0.479 419 V N -1.769 118.071 119.914 -0.124 0.000 2.435 419 V HA 0.672 4.784 4.120 -0.013 0.000 0.290 419 V C 0.252 176.171 176.094 -0.292 0.000 1.030 419 V CA -0.459 61.733 62.300 -0.180 0.000 0.881 419 V CB 1.607 33.318 31.823 -0.187 0.000 0.983 419 V HN 0.227 nan 8.190 nan 0.000 0.445 420 S N 4.574 120.103 115.700 -0.285 0.000 2.618 420 S HA 0.803 5.265 4.470 -0.013 0.000 0.284 420 S C -0.926 173.368 174.600 -0.510 0.000 1.102 420 S CA -0.697 57.280 58.200 -0.372 0.000 0.984 420 S CB 1.116 64.233 63.200 -0.138 0.000 1.280 420 S HN 0.818 nan 8.310 nan 0.000 0.525 421 Y N 0.100 120.365 120.300 -0.058 0.000 2.512 421 Y HA 0.637 5.179 4.550 -0.012 0.000 0.348 421 Y C -0.074 175.739 175.900 -0.146 0.000 0.990 421 Y CA -0.764 57.250 58.100 -0.143 0.000 1.033 421 Y CB 2.023 40.347 38.460 -0.226 0.000 1.259 421 Y HN 0.774 nan 8.280 nan 0.000 0.461 422 Q N 1.763 121.560 119.800 -0.005 0.000 2.356 422 Q HA 0.465 4.797 4.340 -0.013 0.000 0.270 422 Q C -1.909 173.999 176.000 -0.153 0.000 1.058 422 Q CA -0.847 54.948 55.803 -0.012 0.000 0.802 422 Q CB 1.646 30.402 28.738 0.030 0.000 1.303 422 Q HN 0.734 nan 8.270 nan 0.000 0.444 423 Y N 1.373 121.725 120.300 0.088 0.000 2.334 423 Y HA 0.325 4.867 4.550 -0.013 0.000 0.328 423 Y C -0.091 175.859 175.900 0.083 0.000 1.130 423 Y CA -0.269 57.877 58.100 0.075 0.000 1.163 423 Y CB 1.515 40.003 38.460 0.045 0.000 1.207 423 Y HN 0.416 nan 8.280 nan 0.000 0.471 424 Q N 3.719 123.668 119.800 0.248 0.000 2.304 424 Q HA 0.569 4.901 4.340 -0.013 0.000 0.270 424 Q C -1.332 174.805 176.000 0.229 0.000 1.035 424 Q CA -0.558 55.369 55.803 0.206 0.000 0.781 424 Q CB 2.755 31.605 28.738 0.186 0.000 1.261 424 Q HN 0.606 nan 8.270 nan 0.000 0.444 425 I N 2.502 123.167 120.570 0.159 0.000 2.378 425 I HA 0.465 4.628 4.170 -0.013 0.000 0.291 425 I C -0.372 175.816 176.117 0.118 0.000 0.992 425 I CA -0.718 60.654 61.300 0.119 0.000 1.154 425 I CB 1.472 39.512 38.000 0.067 0.000 1.315 425 I HN 0.407 nan 8.210 nan 0.000 0.448 426 R N 4.565 125.143 120.500 0.131 0.000 2.422 426 R HA 0.574 4.906 4.340 -0.013 0.000 0.307 426 R C -0.113 176.235 176.300 0.081 0.000 1.004 426 R CA -0.434 55.739 56.100 0.121 0.000 0.882 426 R CB 2.049 32.463 30.300 0.190 0.000 1.164 426 R HN 0.816 nan 8.270 nan 0.000 0.489 427 G N 0.197 109.029 108.800 0.054 0.000 3.175 427 G HA2 0.231 4.184 3.960 -0.013 0.000 0.255 427 G HA3 0.231 4.184 3.960 -0.013 0.000 0.255 427 G C -0.912 174.007 174.900 0.031 0.000 1.352 427 G CA -0.269 44.852 45.100 0.036 0.000 1.037 427 G HN 0.418 nan 8.290 nan 0.000 0.556 428 D N -1.410 119.003 120.400 0.022 0.000 2.963 428 D HA 0.449 5.081 4.640 -0.013 0.000 0.361 428 D C 0.860 177.169 176.300 0.014 0.000 1.317 428 D CA 0.652 54.664 54.000 0.019 0.000 0.832 428 D CB -0.225 40.586 40.800 0.018 0.000 1.135 428 D HN 1.014 nan 8.370 nan 0.000 0.476 429 G N 1.134 109.943 108.800 0.015 0.000 2.134 429 G HA2 -0.255 3.698 3.960 -0.013 0.000 0.209 429 G HA3 -0.255 3.698 3.960 -0.013 0.000 0.209 429 G C 0.162 175.067 174.900 0.009 0.000 0.993 429 G CA -0.551 44.556 45.100 0.011 0.000 0.669 429 G HN 0.335 nan 8.290 nan 0.000 0.519 430 Q N -0.038 119.768 119.800 0.009 0.000 2.288 430 Q HA 0.599 4.931 4.340 -0.013 0.000 0.254 430 Q C 0.614 176.616 176.000 0.005 0.000 0.932 430 Q CA 0.044 55.850 55.803 0.005 0.000 0.902 430 Q CB 2.201 30.941 28.738 0.004 0.000 1.203 430 Q HN 0.981 nan 8.270 nan 0.000 0.415 431 V N -1.393 118.522 119.914 0.002 0.000 2.960 431 V HA 0.771 4.883 4.120 -0.013 0.000 0.315 431 V C 0.530 176.623 176.094 -0.002 0.000 1.087 431 V CA -0.625 61.675 62.300 0.001 0.000 0.982 431 V CB 1.578 33.402 31.823 0.001 0.000 1.039 431 V HN 0.810 nan 8.190 nan 0.000 0.437 432 A N 1.484 124.302 122.820 -0.003 0.000 2.259 432 A HA 0.087 4.400 4.320 -0.013 0.000 0.212 432 A C 1.267 178.847 177.584 -0.006 0.000 1.178 432 A CA 1.086 53.119 52.037 -0.006 0.000 0.734 432 A CB -0.989 18.006 19.000 -0.007 0.000 0.774 432 A HN 1.451 nan 8.150 nan 0.000 0.481 433 S N 1.437 117.134 115.700 -0.004 0.000 2.921 433 S HA 0.450 4.912 4.470 -0.013 0.000 0.244 433 S C -1.104 173.493 174.600 -0.004 0.000 1.291 433 S CA -0.595 57.602 58.200 -0.004 0.000 1.010 433 S CB 0.036 63.234 63.200 -0.003 0.000 1.255 433 S HN 0.396 nan 8.310 nan 0.000 0.492 434 D N 0.469 120.866 120.400 -0.006 0.000 2.425 434 D HA 0.479 5.111 4.640 -0.013 0.000 0.240 434 D C 0.819 177.115 176.300 -0.006 0.000 1.080 434 D CA -0.689 53.308 54.000 -0.005 0.000 0.836 434 D CB -0.332 40.464 40.800 -0.006 0.000 1.125 434 D HN 0.564 nan 8.370 nan 0.000 0.525 435 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 435 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 435 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 435 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 435 Y HN 0.000 nan 8.280 nan 0.000 0.758