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 3o05_1_A DATA FIRST_RESID 15 DATA SEQUENCE MLKGGVIMDV VTPEQAKIAE KSGACAVMAL ESIPADMRKS GKVCRMSDPK DATA SEQUENCE MIKDIMNSVS IPVMAKVRIG HFVEAQIIEA LEVDYIDESE VLTPADWTHH DATA SEQUENCE IEKDKFKVPF VCGAKDLGEA LRRINEGAAM IRTKGEAGTG DVSEAVKHIR DATA SEQUENCE RITEEIKACQ QLKSEDDIAK VAEEMRVPVS LLKDVLEKGK LPVVNFAAGG DATA SEQUENCE VATPADAALL MQLGCDGVFV GSGIFKSSNP VRLATAVVEA TTHFDNPSKL DATA SEQUENCE LEVSSDLGEL M 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.340 176.300 0.066 0.000 1.140 15 M CA 0.000 55.343 55.300 0.072 0.000 0.988 15 M CB 0.000 32.655 32.600 0.092 0.000 1.302 16 L N 1.458 122.725 121.223 0.073 0.000 2.529 16 L HA 0.232 4.573 4.340 0.002 0.000 0.223 16 L C 0.703 177.710 176.870 0.229 0.000 1.113 16 L CA 0.022 54.909 54.840 0.079 0.000 0.861 16 L CB -0.167 41.837 42.059 -0.091 0.000 1.012 16 L HN 0.251 nan 8.230 nan 0.000 0.461 17 K N 1.159 121.680 120.400 0.202 0.000 2.530 17 K HA 0.051 4.373 4.320 0.002 0.000 0.280 17 K C 1.147 177.751 176.600 0.007 0.000 1.004 17 K CA 1.147 57.515 56.287 0.134 0.000 1.071 17 K CB 0.142 32.697 32.500 0.091 0.000 0.876 17 K HN 0.232 nan 8.250 nan 0.000 0.487 18 G N 2.199 110.919 108.800 -0.132 0.000 2.148 18 G HA2 -0.221 3.741 3.960 0.002 0.000 0.254 18 G HA3 -0.221 3.741 3.960 0.002 0.000 0.254 18 G C 0.279 175.105 174.900 -0.124 0.000 0.981 18 G CA 0.008 45.028 45.100 -0.134 0.000 0.670 18 G HN 0.983 nan 8.290 nan 0.000 0.528 19 G N -1.641 107.086 108.800 -0.121 0.000 2.537 19 G HA2 0.728 4.690 3.960 0.002 0.000 0.323 19 G HA3 0.728 4.690 3.960 0.002 0.000 0.323 19 G C -0.653 174.186 174.900 -0.101 0.000 1.207 19 G CA -0.215 44.845 45.100 -0.066 0.000 0.976 19 G HN 0.890 nan 8.290 nan 0.000 0.487 20 V N 0.588 120.457 119.914 -0.076 0.000 2.417 20 V HA 0.393 4.515 4.120 0.002 0.000 0.291 20 V C -0.488 175.543 176.094 -0.104 0.000 1.024 20 V CA -0.465 61.781 62.300 -0.090 0.000 0.861 20 V CB 1.280 33.067 31.823 -0.059 0.000 0.985 20 V HN 0.514 nan 8.190 nan 0.000 0.436 21 I N 5.825 126.274 120.570 -0.201 0.000 2.336 21 I HA 0.481 4.652 4.170 0.002 0.000 0.292 21 I C 0.088 176.180 176.117 -0.042 0.000 0.991 21 I CA 0.080 61.254 61.300 -0.210 0.000 1.227 21 I CB 1.423 39.101 38.000 -0.536 0.000 1.366 21 I HN 0.448 nan 8.210 nan 0.000 0.466 22 M N 4.468 124.090 119.600 0.036 0.000 2.311 22 M HA 0.376 4.857 4.480 0.002 0.000 0.325 22 M C -1.032 175.360 176.300 0.153 0.000 1.061 22 M CA -0.933 54.438 55.300 0.118 0.000 0.957 22 M CB 1.501 34.189 32.600 0.146 0.000 1.646 22 M HN 0.366 nan 8.290 nan 0.000 0.434 23 D N 2.836 123.345 120.400 0.182 0.000 2.425 23 D HA 0.341 4.983 4.640 0.002 0.000 0.247 23 D C -0.578 175.804 176.300 0.136 0.000 1.147 23 D CA 0.208 54.295 54.000 0.146 0.000 0.879 23 D CB 0.916 41.798 40.800 0.137 0.000 1.179 23 D HN 0.406 nan 8.370 nan 0.000 0.456 24 V N -0.022 119.907 119.914 0.025 0.000 2.841 24 V HA 0.537 4.658 4.120 0.002 0.000 0.310 24 V C 0.438 176.462 176.094 -0.118 0.000 1.090 24 V CA -0.896 61.333 62.300 -0.118 0.000 0.930 24 V CB 1.763 33.507 31.823 -0.132 0.000 1.014 24 V HN 0.298 nan 8.190 nan 0.000 0.425 25 V N 0.172 119.976 119.914 -0.183 0.000 3.528 25 V HA 0.519 4.640 4.120 0.002 0.000 0.294 25 V C 0.563 176.586 176.094 -0.119 0.000 1.404 25 V CA 1.032 63.261 62.300 -0.118 0.000 1.065 25 V CB -0.380 31.387 31.823 -0.094 0.000 0.904 25 V HN 1.391 nan 8.190 nan 0.000 0.435 26 T N -4.488 109.972 114.554 -0.158 0.000 2.843 26 T HA 0.604 4.955 4.350 0.002 0.000 0.302 26 T C -2.579 172.053 174.700 -0.113 0.000 1.232 26 T CA -1.122 60.906 62.100 -0.120 0.000 1.009 26 T CB 1.627 70.423 68.868 -0.121 0.000 1.254 26 T HN -0.090 nan 8.240 nan 0.000 0.504 27 P HA -0.025 nan 4.420 nan 0.000 0.217 27 P C 1.434 178.701 177.300 -0.056 0.000 1.150 27 P CA 0.907 63.974 63.100 -0.054 0.000 0.832 27 P CB 0.149 31.827 31.700 -0.036 0.000 0.787 28 E N -0.298 119.863 120.200 -0.065 0.000 2.106 28 E HA -0.166 4.185 4.350 0.002 0.000 0.192 28 E C 2.065 178.620 176.600 -0.075 0.000 0.984 28 E CA 1.061 57.430 56.400 -0.051 0.000 0.806 28 E CB -0.493 29.183 29.700 -0.040 0.000 0.750 28 E HN 0.459 nan 8.360 nan 0.000 0.458 29 Q N 0.172 119.855 119.800 -0.195 0.000 2.079 29 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 29 Q C 2.192 178.105 176.000 -0.146 0.000 0.974 29 Q CA 1.263 56.830 55.803 -0.392 0.000 0.840 29 Q CB -0.156 28.050 28.738 -0.886 0.000 0.898 29 Q HN 0.213 nan 8.270 nan 0.000 0.430 30 A N 1.797 124.556 122.820 -0.101 0.000 1.908 30 A HA -0.222 4.099 4.320 0.002 0.000 0.218 30 A C 1.968 179.570 177.584 0.029 0.000 1.181 30 A CA 1.432 53.461 52.037 -0.014 0.000 0.627 30 A CB -0.296 18.691 19.000 -0.023 0.000 0.818 30 A HN 0.157 nan 8.150 nan 0.000 0.445 31 K N -0.341 120.070 120.400 0.018 0.000 2.057 31 K HA -0.082 4.239 4.320 0.002 0.000 0.207 31 K C 1.905 178.545 176.600 0.066 0.000 1.049 31 K CA 1.431 57.739 56.287 0.034 0.000 0.931 31 K CB -0.533 31.981 32.500 0.023 0.000 0.714 31 K HN 0.578 nan 8.250 nan 0.000 0.440 32 I N 1.497 122.129 120.570 0.105 0.000 2.163 32 I HA -0.299 3.872 4.170 0.002 0.000 0.243 32 I C 2.652 178.862 176.117 0.155 0.000 1.085 32 I CA 1.227 62.621 61.300 0.156 0.000 1.347 32 I CB -0.501 37.674 38.000 0.291 0.000 1.044 32 I HN 0.118 nan 8.210 nan 0.000 0.408 33 A N 0.243 123.187 122.820 0.207 0.000 1.892 33 A HA -0.309 4.012 4.320 0.002 0.000 0.218 33 A C 2.317 179.950 177.584 0.080 0.000 1.188 33 A CA 2.216 54.348 52.037 0.159 0.000 0.631 33 A CB -0.773 18.332 19.000 0.175 0.000 0.822 33 A HN 0.517 nan 8.150 nan 0.000 0.447 34 E N -0.261 119.979 120.200 0.065 0.000 2.031 34 E HA -0.235 4.116 4.350 0.002 0.000 0.193 34 E C 2.053 178.674 176.600 0.035 0.000 0.994 34 E CA 1.536 57.961 56.400 0.041 0.000 0.800 34 E CB -0.145 29.575 29.700 0.033 0.000 0.752 34 E HN 0.603 nan 8.360 nan 0.000 0.447 35 K N -0.009 120.415 120.400 0.040 0.000 2.103 35 K HA -0.103 4.218 4.320 0.002 0.000 0.207 35 K C 2.251 178.867 176.600 0.027 0.000 1.048 35 K CA 1.435 57.741 56.287 0.032 0.000 0.930 35 K CB -0.077 32.444 32.500 0.036 0.000 0.716 35 K HN -0.004 nan 8.250 nan 0.000 0.444 36 S N -0.867 114.852 115.700 0.031 0.000 2.474 36 S HA -0.024 4.447 4.470 0.002 0.000 0.235 36 S C 1.173 175.781 174.600 0.014 0.000 0.997 36 S CA 1.016 59.227 58.200 0.017 0.000 0.949 36 S CB 0.264 63.469 63.200 0.008 0.000 0.766 36 S HN 0.644 nan 8.310 nan 0.000 0.517 37 G N 0.673 109.483 108.800 0.017 0.000 2.148 37 G HA2 -0.088 3.873 3.960 0.002 0.000 0.203 37 G HA3 -0.088 3.873 3.960 0.002 0.000 0.203 37 G C 0.122 175.025 174.900 0.005 0.000 0.993 37 G CA -0.207 44.900 45.100 0.011 0.000 0.661 37 G HN 0.794 nan 8.290 nan 0.000 0.518 38 A N -0.149 122.676 122.820 0.009 0.000 2.561 38 A HA 0.408 4.729 4.320 0.002 0.000 0.234 38 A C 2.016 179.596 177.584 -0.006 0.000 1.055 38 A CA 1.062 53.099 52.037 0.000 0.000 0.756 38 A CB -0.156 18.855 19.000 0.018 0.000 0.986 38 A HN 1.846 nan 8.150 nan 0.000 0.505 39 C N 0.656 119.943 119.300 -0.022 0.000 2.514 39 C HA 0.571 5.032 4.460 0.002 0.000 0.271 39 C C 1.007 175.977 174.990 -0.032 0.000 1.399 39 C CA 0.190 59.196 59.018 -0.021 0.000 1.765 39 C CB -1.809 25.918 27.740 -0.021 0.000 1.893 39 C HN 1.681 nan 8.230 nan 0.000 0.531 40 A N -0.805 121.987 122.820 -0.047 0.000 2.566 40 A HA 0.671 4.992 4.320 0.002 0.000 0.290 40 A C -1.427 176.142 177.584 -0.025 0.000 1.071 40 A CA -0.032 51.978 52.037 -0.045 0.000 0.658 40 A CB 0.636 19.573 19.000 -0.105 0.000 1.285 40 A HN 0.822 nan 8.150 nan 0.000 0.427 41 V N 0.713 120.628 119.914 0.001 0.000 2.769 41 V HA 0.812 4.933 4.120 0.002 0.000 0.312 41 V C -0.876 175.240 176.094 0.036 0.000 1.061 41 V CA -0.633 61.683 62.300 0.027 0.000 0.931 41 V CB 1.851 33.693 31.823 0.031 0.000 1.010 41 V HN 1.179 nan 8.190 nan 0.000 0.433 42 M N 6.522 126.159 119.600 0.061 0.000 2.044 42 M HA 0.737 5.218 4.480 0.002 0.000 0.333 42 M C -0.204 176.119 176.300 0.038 0.000 1.004 42 M CA -0.202 55.139 55.300 0.069 0.000 0.954 42 M CB 0.783 33.459 32.600 0.128 0.000 1.468 42 M HN 0.790 nan 8.290 nan 0.000 0.414 43 A N 5.800 128.628 122.820 0.015 0.000 2.404 43 A HA 0.624 4.945 4.320 0.002 0.000 0.273 43 A C -1.046 176.530 177.584 -0.013 0.000 1.144 43 A CA -0.410 51.623 52.037 -0.007 0.000 0.806 43 A CB -0.417 18.574 19.000 -0.014 0.000 1.080 43 A HN 1.092 nan 8.150 nan 0.000 0.509 44 L N 0.312 121.524 121.223 -0.019 0.000 2.472 44 L HA 0.577 4.918 4.340 0.002 0.000 0.260 44 L C 0.404 177.256 176.870 -0.030 0.000 0.963 44 L CA -0.529 54.298 54.840 -0.022 0.000 0.829 44 L CB 1.574 43.625 42.059 -0.013 0.000 1.348 44 L HN 0.754 nan 8.230 nan 0.000 0.408 45 E N 0.656 120.838 120.200 -0.030 0.000 2.435 45 E HA 0.133 4.484 4.350 0.002 0.000 0.195 45 E C 0.161 176.745 176.600 -0.026 0.000 1.029 45 E CA 0.560 56.942 56.400 -0.031 0.000 0.865 45 E CB 0.367 30.050 29.700 -0.030 0.000 0.833 45 E HN 0.566 nan 8.360 nan 0.000 0.510 46 S N 0.011 115.699 115.700 -0.021 0.000 2.533 46 S HA 0.395 4.866 4.470 0.002 0.000 0.271 46 S C -0.969 173.627 174.600 -0.006 0.000 1.143 46 S CA -0.871 57.321 58.200 -0.014 0.000 0.891 46 S CB 1.064 64.257 63.200 -0.013 0.000 1.105 46 S HN 0.235 nan 8.310 nan 0.000 0.468 47 I N 5.467 126.038 120.570 0.002 0.000 2.406 47 I HA 0.258 4.429 4.170 0.002 0.000 0.293 47 I C -1.627 174.496 176.117 0.009 0.000 1.101 47 I CA -1.905 59.402 61.300 0.012 0.000 1.334 47 I CB 1.115 39.128 38.000 0.022 0.000 1.421 47 I HN 0.527 nan 8.210 nan 0.000 0.513 48 P HA -0.182 nan 4.420 nan 0.000 0.220 48 P C 1.461 178.767 177.300 0.010 0.000 1.148 48 P CA 0.927 64.029 63.100 0.003 0.000 0.803 48 P CB 0.263 31.960 31.700 -0.004 0.000 0.782 49 A N 0.405 123.234 122.820 0.015 0.000 1.883 49 A HA -0.243 4.078 4.320 0.002 0.000 0.217 49 A C 1.938 179.534 177.584 0.018 0.000 1.186 49 A CA 2.271 54.319 52.037 0.019 0.000 0.624 49 A CB -1.387 17.627 19.000 0.023 0.000 0.822 49 A HN 0.118 nan 8.150 nan 0.000 0.444 50 D N -0.352 120.058 120.400 0.017 0.000 2.097 50 D HA -0.122 4.519 4.640 0.002 0.000 0.197 50 D C 2.106 178.414 176.300 0.014 0.000 0.984 50 D CA 1.219 55.229 54.000 0.016 0.000 0.826 50 D CB -0.450 40.359 40.800 0.015 0.000 0.973 50 D HN 0.324 nan 8.370 nan 0.000 0.460 51 M N 0.389 119.996 119.600 0.011 0.000 2.082 51 M HA -0.157 4.324 4.480 0.002 0.000 0.258 51 M C 2.302 178.611 176.300 0.015 0.000 1.069 51 M CA 1.200 56.506 55.300 0.010 0.000 1.102 51 M CB -0.771 31.833 32.600 0.006 0.000 1.336 51 M HN 0.020 nan 8.290 nan 0.000 0.404 52 R N 0.708 121.218 120.500 0.017 0.000 2.096 52 R HA -0.163 4.178 4.340 0.002 0.000 0.240 52 R C 1.961 178.275 176.300 0.024 0.000 1.139 52 R CA 1.628 57.742 56.100 0.023 0.000 0.952 52 R CB -0.079 30.235 30.300 0.024 0.000 0.854 52 R HN 0.362 nan 8.270 nan 0.000 0.436 53 K N -0.495 119.917 120.400 0.020 0.000 2.504 53 K HA 0.017 4.338 4.320 0.002 0.000 0.195 53 K C 1.418 178.028 176.600 0.017 0.000 1.036 53 K CA 0.738 57.036 56.287 0.019 0.000 0.984 53 K CB 0.316 32.826 32.500 0.017 0.000 0.788 53 K HN 0.058 nan 8.250 nan 0.000 0.488 54 S N -0.502 115.208 115.700 0.016 0.000 2.535 54 S HA 0.098 4.569 4.470 0.002 0.000 0.214 54 S C 1.238 175.847 174.600 0.016 0.000 0.980 54 S CA 0.474 58.683 58.200 0.014 0.000 0.907 54 S CB 0.786 63.993 63.200 0.012 0.000 0.790 54 S HN 0.577 nan 8.310 nan 0.000 0.510 55 G N 1.910 110.722 108.800 0.020 0.000 2.184 55 G HA2 -0.254 3.707 3.960 0.002 0.000 0.264 55 G HA3 -0.254 3.707 3.960 0.002 0.000 0.264 55 G C 0.068 174.983 174.900 0.025 0.000 0.975 55 G CA 0.114 45.229 45.100 0.024 0.000 0.642 55 G HN 0.334 nan 8.290 nan 0.000 0.536 56 K N 0.328 120.740 120.400 0.020 0.000 2.319 56 K HA 0.430 4.751 4.320 0.002 0.000 0.265 56 K C 0.799 177.411 176.600 0.020 0.000 1.000 56 K CA -0.365 55.933 56.287 0.017 0.000 0.943 56 K CB 1.222 33.729 32.500 0.011 0.000 0.950 56 K HN 0.137 nan 8.250 nan 0.000 0.485 57 V N 2.606 122.531 119.914 0.019 0.000 2.488 57 V HA 0.046 4.167 4.120 0.002 0.000 0.277 57 V C 0.094 176.192 176.094 0.006 0.000 1.046 57 V CA -0.582 61.730 62.300 0.019 0.000 0.986 57 V CB 0.533 32.369 31.823 0.023 0.000 0.989 57 V HN 0.712 nan 8.190 nan 0.000 0.475 58 C N 6.894 126.194 119.300 -0.001 0.000 2.303 58 C HA 0.718 5.179 4.460 0.002 0.000 0.326 58 C C 0.534 175.506 174.990 -0.029 0.000 1.285 58 C CA -1.029 57.980 59.018 -0.015 0.000 1.675 58 C CB 0.066 27.797 27.740 -0.015 0.000 2.289 58 C HN 0.924 nan 8.230 nan 0.000 0.512 59 R N 1.727 122.203 120.500 -0.040 0.000 2.960 59 R HA 0.587 4.928 4.340 0.002 0.000 0.249 59 R C -0.184 176.066 176.300 -0.083 0.000 1.192 59 R CA -1.092 54.968 56.100 -0.067 0.000 1.035 59 R CB 0.782 31.041 30.300 -0.069 0.000 1.234 59 R HN 0.745 nan 8.270 nan 0.000 0.493 60 M N 1.555 121.080 119.600 -0.124 0.000 2.226 60 M HA -0.044 4.437 4.480 0.002 0.000 0.352 60 M C -0.531 175.719 176.300 -0.083 0.000 1.226 60 M CA 1.032 56.262 55.300 -0.117 0.000 0.943 60 M CB 0.483 32.984 32.600 -0.166 0.000 1.805 60 M HN 0.548 nan 8.290 nan 0.000 0.465 61 S N 3.227 118.887 115.700 -0.065 0.000 2.593 61 S HA 0.035 4.506 4.470 0.002 0.000 0.269 61 S C -0.235 174.336 174.600 -0.049 0.000 1.334 61 S CA -0.643 57.527 58.200 -0.050 0.000 1.015 61 S CB 0.564 63.739 63.200 -0.042 0.000 0.912 61 S HN 0.753 nan 8.310 nan 0.000 0.541 62 D N 1.655 122.031 120.400 -0.040 0.000 2.472 62 D HA 0.045 4.687 4.640 0.002 0.000 0.248 62 D C -1.627 174.654 176.300 -0.032 0.000 1.174 62 D CA -1.462 52.517 54.000 -0.034 0.000 0.883 62 D CB 0.959 41.743 40.800 -0.028 0.000 1.149 62 D HN 0.088 nan 8.370 nan 0.000 0.488 63 P HA -0.176 nan 4.420 nan 0.000 0.217 63 P C 1.225 178.512 177.300 -0.022 0.000 1.148 63 P CA 1.438 64.522 63.100 -0.027 0.000 0.828 63 P CB 0.178 31.864 31.700 -0.022 0.000 0.783 64 K N -0.510 119.878 120.400 -0.020 0.000 2.057 64 K HA -0.136 4.185 4.320 0.002 0.000 0.207 64 K C 2.030 178.618 176.600 -0.020 0.000 1.049 64 K CA 1.383 57.659 56.287 -0.018 0.000 0.931 64 K CB -0.614 31.877 32.500 -0.016 0.000 0.714 64 K HN -0.022 nan 8.250 nan 0.000 0.440 65 M N 1.101 120.687 119.600 -0.024 0.000 2.175 65 M HA -0.112 4.369 4.480 0.002 0.000 0.264 65 M C 1.734 178.017 176.300 -0.027 0.000 1.063 65 M CA 1.561 56.845 55.300 -0.027 0.000 1.119 65 M CB -0.272 32.310 32.600 -0.030 0.000 1.377 65 M HN 0.271 nan 8.290 nan 0.000 0.415 66 I N 0.477 121.032 120.570 -0.026 0.000 2.252 66 I HA -0.269 3.902 4.170 0.002 0.000 0.245 66 I C 2.352 178.457 176.117 -0.020 0.000 1.102 66 I CA 1.091 62.376 61.300 -0.024 0.000 1.385 66 I CB -0.527 37.457 38.000 -0.026 0.000 1.064 66 I HN 0.233 nan 8.210 nan 0.000 0.414 67 K N 1.252 121.641 120.400 -0.018 0.000 2.097 67 K HA -0.180 4.141 4.320 0.002 0.000 0.205 67 K C 1.547 178.139 176.600 -0.014 0.000 1.050 67 K CA 1.584 57.862 56.287 -0.014 0.000 0.938 67 K CB -0.241 32.251 32.500 -0.013 0.000 0.718 67 K HN 0.167 nan 8.250 nan 0.000 0.442 68 D N 0.076 120.465 120.400 -0.017 0.000 2.178 68 D HA -0.110 4.531 4.640 0.002 0.000 0.201 68 D C 1.812 178.100 176.300 -0.019 0.000 0.980 68 D CA 1.044 55.034 54.000 -0.017 0.000 0.842 68 D CB -0.001 40.787 40.800 -0.021 0.000 0.948 68 D HN 0.284 nan 8.370 nan 0.000 0.472 69 I N 0.115 120.672 120.570 -0.021 0.000 2.333 69 I HA -0.182 3.989 4.170 0.002 0.000 0.246 69 I C 2.358 178.469 176.117 -0.011 0.000 1.106 69 I CA 0.606 61.894 61.300 -0.020 0.000 1.411 69 I CB -0.051 37.934 38.000 -0.025 0.000 1.082 69 I HN -0.095 nan 8.210 nan 0.000 0.420 70 M N 0.213 119.808 119.600 -0.009 0.000 2.202 70 M HA -0.220 4.261 4.480 0.002 0.000 0.262 70 M C 1.561 177.860 176.300 -0.003 0.000 1.063 70 M CA 1.574 56.872 55.300 -0.003 0.000 1.097 70 M CB -0.473 32.124 32.600 -0.005 0.000 1.382 70 M HN 0.215 nan 8.290 nan 0.000 0.413 71 N N -0.309 118.388 118.700 -0.005 0.000 2.494 71 N HA -0.035 4.706 4.740 0.002 0.000 0.182 71 N C 1.574 177.081 175.510 -0.003 0.000 1.076 71 N CA 1.289 54.337 53.050 -0.004 0.000 0.908 71 N CB -0.113 38.370 38.487 -0.006 0.000 0.967 71 N HN 0.397 nan 8.380 nan 0.000 0.449 72 S N -1.216 114.481 115.700 -0.004 0.000 2.524 72 S HA 0.194 4.665 4.470 0.002 0.000 0.215 72 S C 0.580 175.181 174.600 0.002 0.000 0.986 72 S CA -0.315 57.883 58.200 -0.004 0.000 0.911 72 S CB -0.152 63.042 63.200 -0.010 0.000 0.805 72 S HN -0.012 nan 8.310 nan 0.000 0.501 73 V N -1.334 118.583 119.914 0.004 0.000 3.159 73 V HA 0.791 4.912 4.120 0.002 0.000 0.308 73 V C 0.213 176.314 176.094 0.011 0.000 1.190 73 V CA -0.260 62.046 62.300 0.009 0.000 1.037 73 V CB 1.498 33.329 31.823 0.013 0.000 1.060 73 V HN 0.180 nan 8.190 nan 0.000 0.437 74 S N 0.978 116.686 115.700 0.013 0.000 2.559 74 S HA 0.395 4.866 4.470 0.002 0.000 0.226 74 S C 0.567 175.178 174.600 0.018 0.000 1.000 74 S CA 0.199 58.407 58.200 0.014 0.000 0.948 74 S CB -0.591 62.616 63.200 0.012 0.000 0.870 74 S HN 1.058 nan 8.310 nan 0.000 0.497 75 I N -0.697 119.885 120.570 0.020 0.000 2.886 75 I HA 0.544 4.716 4.170 0.002 0.000 0.299 75 I C -2.857 173.280 176.117 0.032 0.000 1.044 75 I CA -2.666 58.648 61.300 0.024 0.000 1.310 75 I CB -0.237 37.774 38.000 0.019 0.000 1.441 75 I HN -0.216 nan 8.210 nan 0.000 0.578 76 P HA 0.137 nan 4.420 nan 0.000 0.267 76 P C -0.809 176.529 177.300 0.063 0.000 1.200 76 P CA -0.124 63.023 63.100 0.078 0.000 0.772 76 P CB 0.732 32.521 31.700 0.149 0.000 0.855 77 V N 3.884 123.840 119.914 0.070 0.000 2.495 77 V HA 0.418 4.539 4.120 0.002 0.000 0.298 77 V C 0.310 176.449 176.094 0.075 0.000 1.031 77 V CA -0.410 61.921 62.300 0.051 0.000 0.871 77 V CB 1.354 33.192 31.823 0.025 0.000 0.988 77 V HN 0.468 nan 8.190 nan 0.000 0.432 78 M N 3.509 123.146 119.600 0.061 0.000 2.598 78 M HA 0.880 5.361 4.480 0.002 0.000 0.317 78 M C -0.264 176.048 176.300 0.019 0.000 1.201 78 M CA -0.588 54.751 55.300 0.064 0.000 0.971 78 M CB 2.160 34.806 32.600 0.078 0.000 1.657 78 M HN 0.697 nan 8.290 nan 0.000 0.470 79 A N 1.471 124.282 122.820 -0.015 0.000 2.539 79 A HA 0.724 5.045 4.320 0.002 0.000 0.296 79 A C -1.232 176.317 177.584 -0.059 0.000 1.073 79 A CA -0.935 51.081 52.037 -0.036 0.000 0.700 79 A CB 1.701 20.671 19.000 -0.050 0.000 1.296 79 A HN 0.819 nan 8.150 nan 0.000 0.405 80 K N 0.275 120.642 120.400 -0.055 0.000 2.110 80 K HA 0.634 4.956 4.320 0.002 0.000 0.263 80 K C -0.414 176.141 176.600 -0.074 0.000 0.975 80 K CA -0.584 55.665 56.287 -0.063 0.000 0.895 80 K CB 1.813 34.281 32.500 -0.054 0.000 1.060 80 K HN 0.756 nan 8.250 nan 0.000 0.448 81 V N -1.247 118.629 119.914 -0.064 0.000 3.040 81 V HA 0.527 4.648 4.120 0.002 0.000 0.312 81 V C -0.476 175.587 176.094 -0.052 0.000 1.115 81 V CA -1.403 60.855 62.300 -0.070 0.000 0.998 81 V CB 1.707 33.504 31.823 -0.044 0.000 1.042 81 V HN 0.674 nan 8.190 nan 0.000 0.433 82 R N 1.581 122.044 120.500 -0.060 0.000 2.590 82 R HA 0.454 4.795 4.340 0.002 0.000 0.274 82 R C -0.122 176.141 176.300 -0.061 0.000 1.061 82 R CA -0.328 55.736 56.100 -0.061 0.000 1.081 82 R CB 0.512 30.794 30.300 -0.031 0.000 0.984 82 R HN 0.705 nan 8.270 nan 0.000 0.448 83 I N 2.278 122.750 120.570 -0.162 0.000 2.906 83 I HA -0.209 3.962 4.170 0.002 0.000 0.301 83 I C 1.490 177.473 176.117 -0.223 0.000 1.221 83 I CA 1.556 62.701 61.300 -0.258 0.000 1.435 83 I CB 0.203 37.922 38.000 -0.469 0.000 1.345 83 I HN 1.033 nan 8.210 nan 0.000 0.558 84 G N 4.271 112.993 108.800 -0.131 0.000 2.205 84 G HA2 -0.346 3.616 3.960 0.002 0.000 0.261 84 G HA3 -0.346 3.616 3.960 0.002 0.000 0.261 84 G C 0.358 175.289 174.900 0.052 0.000 0.980 84 G CA 0.208 45.304 45.100 -0.007 0.000 0.632 84 G HN 0.822 nan 8.290 nan 0.000 0.533 85 H N 0.597 119.630 119.070 -0.062 0.000 2.982 85 H HA 0.454 5.011 4.556 0.002 0.000 0.261 85 H C 1.707 176.995 175.328 -0.066 0.000 1.603 85 H CA -0.386 55.575 56.048 -0.145 0.000 1.398 85 H CB -0.485 29.196 29.762 -0.135 0.000 1.693 85 H HN 0.373 nan 8.280 nan 0.000 0.535 86 F N 1.135 121.224 119.950 0.230 0.000 2.502 86 F HA -0.021 4.507 4.527 0.002 0.000 0.298 86 F C 1.243 177.270 175.800 0.378 0.000 1.111 86 F CA 0.064 58.251 58.000 0.312 0.000 1.445 86 F CB -0.684 38.497 39.000 0.302 0.000 1.081 86 F HN 0.228 nan 8.300 nan 0.000 0.558 87 V N 0.937 120.914 119.914 0.105 0.000 2.407 87 V HA -0.188 3.934 4.120 0.002 0.000 0.245 87 V C 2.352 178.546 176.094 0.167 0.000 1.041 87 V CA 1.890 64.306 62.300 0.195 0.000 1.040 87 V CB -0.637 31.233 31.823 0.079 0.000 0.671 87 V HN 0.330 nan 8.190 nan 0.000 0.455 88 E N 0.562 120.793 120.200 0.051 0.000 2.085 88 E HA -0.252 4.100 4.350 0.002 0.000 0.194 88 E C 2.314 178.915 176.600 0.003 0.000 0.994 88 E CA 1.476 57.775 56.400 -0.167 0.000 0.801 88 E CB -0.310 29.114 29.700 -0.462 0.000 0.743 88 E HN 0.605 nan 8.360 nan 0.000 0.453 89 A N 1.043 123.930 122.820 0.112 0.000 1.930 89 A HA -0.237 4.084 4.320 0.002 0.000 0.217 89 A C 2.029 179.780 177.584 0.278 0.000 1.175 89 A CA 1.315 53.410 52.037 0.097 0.000 0.627 89 A CB -0.380 18.634 19.000 0.023 0.000 0.815 89 A HN 0.174 nan 8.150 nan 0.000 0.443 90 Q N -0.479 119.599 119.800 0.464 0.000 2.084 90 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 90 Q C 1.977 178.096 176.000 0.199 0.000 0.978 90 Q CA 1.580 57.627 55.803 0.407 0.000 0.844 90 Q CB -0.324 28.596 28.738 0.304 0.000 0.898 90 Q HN 0.746 nan 8.270 nan 0.000 0.426 91 I N 0.235 120.881 120.570 0.127 0.000 2.179 91 I HA -0.259 3.912 4.170 0.002 0.000 0.242 91 I C 1.935 178.071 176.117 0.032 0.000 1.088 91 I CA 0.721 62.055 61.300 0.057 0.000 1.357 91 I CB -0.191 37.819 38.000 0.017 0.000 1.051 91 I HN 0.246 nan 8.210 nan 0.000 0.409 92 I N 0.646 121.224 120.570 0.014 0.000 2.315 92 I HA -0.256 3.915 4.170 0.002 0.000 0.248 92 I C 2.512 178.620 176.117 -0.015 0.000 1.117 92 I CA 1.470 62.755 61.300 -0.025 0.000 1.404 92 I CB -1.213 36.742 38.000 -0.075 0.000 1.071 92 I HN 0.388 nan 8.210 nan 0.000 0.419 93 E N 1.192 121.412 120.200 0.033 0.000 2.077 93 E HA -0.198 4.153 4.350 0.002 0.000 0.193 93 E C 2.274 178.902 176.600 0.047 0.000 0.989 93 E CA 1.391 57.826 56.400 0.059 0.000 0.800 93 E CB 0.085 29.910 29.700 0.208 0.000 0.746 93 E HN 0.404 nan 8.360 nan 0.000 0.452 94 A N 0.918 123.771 122.820 0.055 0.000 2.019 94 A HA -0.136 4.185 4.320 0.002 0.000 0.219 94 A C 2.064 179.657 177.584 0.015 0.000 1.164 94 A CA 0.947 53.005 52.037 0.034 0.000 0.644 94 A CB -0.455 18.567 19.000 0.037 0.000 0.805 94 A HN 0.380 nan 8.150 nan 0.000 0.449 95 L N -0.308 120.919 121.223 0.007 0.000 2.376 95 L HA -0.001 4.341 4.340 0.002 0.000 0.219 95 L C 0.497 177.361 176.870 -0.010 0.000 1.133 95 L CA 1.645 56.483 54.840 -0.005 0.000 0.816 95 L CB -0.631 41.420 42.059 -0.012 0.000 0.933 95 L HN 0.587 nan 8.230 nan 0.000 0.449 96 E N -0.793 119.400 120.200 -0.012 0.000 2.596 96 E HA -0.178 4.173 4.350 0.002 0.000 0.272 96 E C 0.291 176.872 176.600 -0.031 0.000 1.039 96 E CA 0.451 56.838 56.400 -0.021 0.000 0.804 96 E CB -2.620 27.072 29.700 -0.014 0.000 1.373 96 E HN 0.466 nan 8.360 nan 0.000 0.404 97 V N -2.168 117.723 119.914 -0.039 0.000 3.237 97 V HA 0.028 4.149 4.120 0.002 0.000 0.305 97 V C 1.277 177.333 176.094 -0.063 0.000 1.096 97 V CA 0.493 62.770 62.300 -0.038 0.000 1.130 97 V CB 1.067 32.864 31.823 -0.044 0.000 1.048 97 V HN 0.089 nan 8.190 nan 0.000 0.484 98 D N 0.209 120.592 120.400 -0.028 0.000 2.271 98 D HA 0.120 4.761 4.640 0.002 0.000 0.206 98 D C -0.277 175.837 176.300 -0.311 0.000 0.967 98 D CA 1.599 55.537 54.000 -0.102 0.000 0.867 98 D CB 0.262 41.100 40.800 0.062 0.000 0.960 98 D HN 0.707 nan 8.370 nan 0.000 0.509 99 Y N -0.635 119.597 120.300 -0.113 0.000 2.571 99 Y HA 0.433 4.985 4.550 0.002 0.000 0.341 99 Y C -0.439 175.316 175.900 -0.241 0.000 1.076 99 Y CA -0.868 57.135 58.100 -0.162 0.000 1.029 99 Y CB 2.128 40.526 38.460 -0.102 0.000 1.308 99 Y HN -0.336 nan 8.280 nan 0.000 0.461 100 I N 2.124 122.534 120.570 -0.266 0.000 2.406 100 I HA 0.231 4.402 4.170 0.002 0.000 0.290 100 I C -1.170 174.805 176.117 -0.237 0.000 0.999 100 I CA -0.662 60.388 61.300 -0.416 0.000 1.124 100 I CB 1.621 39.031 38.000 -0.985 0.000 1.289 100 I HN 0.543 nan 8.210 nan 0.000 0.441 101 D N 6.500 126.837 120.400 -0.105 0.000 2.373 101 D HA 0.066 4.707 4.640 0.002 0.000 0.227 101 D C -0.187 176.111 176.300 -0.004 0.000 1.091 101 D CA -0.252 53.723 54.000 -0.042 0.000 0.840 101 D CB 0.981 41.733 40.800 -0.079 0.000 1.060 101 D HN 0.467 nan 8.370 nan 0.000 0.502 102 E N 3.045 123.304 120.200 0.098 0.000 1.932 102 E HA 0.159 4.510 4.350 0.002 0.000 0.275 102 E C -1.027 175.584 176.600 0.018 0.000 1.159 102 E CA -0.234 56.227 56.400 0.102 0.000 0.905 102 E CB 0.274 30.090 29.700 0.195 0.000 1.059 102 E HN 0.199 nan 8.360 nan 0.000 0.400 103 S N 3.654 119.334 115.700 -0.033 0.000 2.449 103 S HA 0.058 4.529 4.470 0.002 0.000 0.310 103 S C 0.895 175.447 174.600 -0.080 0.000 1.096 103 S CA -0.801 57.362 58.200 -0.063 0.000 1.095 103 S CB 1.158 64.314 63.200 -0.074 0.000 1.007 103 S HN 0.669 nan 8.310 nan 0.000 0.474 104 E N 4.699 124.855 120.200 -0.073 0.000 2.472 104 E HA -0.057 4.295 4.350 0.002 0.000 0.200 104 E C 1.231 177.793 176.600 -0.063 0.000 1.046 104 E CA 0.765 57.114 56.400 -0.085 0.000 0.871 104 E CB -0.395 29.277 29.700 -0.048 0.000 0.806 104 E HN 0.490 nan 8.360 nan 0.000 0.533 105 V N 1.391 121.274 119.914 -0.052 0.000 2.548 105 V HA -0.064 4.057 4.120 0.002 0.000 0.249 105 V C 1.808 177.880 176.094 -0.036 0.000 1.055 105 V CA 0.794 63.074 62.300 -0.034 0.000 1.065 105 V CB -0.479 31.326 31.823 -0.030 0.000 0.681 105 V HN 0.170 nan 8.190 nan 0.000 0.462 106 L N -0.025 121.165 121.223 -0.055 0.000 2.475 106 L HA 0.220 4.561 4.340 0.002 0.000 0.253 106 L C 0.661 177.487 176.870 -0.073 0.000 1.198 106 L CA -0.168 54.638 54.840 -0.056 0.000 0.814 106 L CB 0.145 42.165 42.059 -0.066 0.000 1.134 106 L HN 0.071 nan 8.230 nan 0.000 0.478 107 T N 1.873 116.394 114.554 -0.055 0.000 2.769 107 T HA 0.159 4.510 4.350 0.002 0.000 0.293 107 T C -2.289 172.322 174.700 -0.148 0.000 0.931 107 T CA -0.880 61.186 62.100 -0.056 0.000 1.139 107 T CB 0.331 69.201 68.868 0.004 0.000 0.881 107 T HN 0.299 nan 8.240 nan 0.000 0.532 108 P HA 0.163 nan 4.420 nan 0.000 0.265 108 P C 0.173 177.241 177.300 -0.386 0.000 1.193 108 P CA -0.111 62.657 63.100 -0.553 0.000 0.765 108 P CB 0.520 31.449 31.700 -1.285 0.000 0.823 109 A N 2.388 125.048 122.820 -0.266 0.000 2.044 109 A HA 0.058 4.379 4.320 0.002 0.000 0.213 109 A C 0.665 178.157 177.584 -0.154 0.000 1.169 109 A CA 1.010 52.959 52.037 -0.145 0.000 0.724 109 A CB -0.077 18.871 19.000 -0.087 0.000 0.840 109 A HN 0.488 nan 8.150 nan 0.000 0.463 110 D N -2.152 118.114 120.400 -0.223 0.000 2.620 110 D HA 0.312 4.953 4.640 0.002 0.000 0.252 110 D C -0.654 175.539 176.300 -0.179 0.000 1.207 110 D CA -0.614 53.331 54.000 -0.092 0.000 0.884 110 D CB 0.713 41.516 40.800 0.005 0.000 1.262 110 D HN 0.284 nan 8.370 nan 0.000 0.552 111 W N 2.158 123.435 121.300 -0.037 0.000 3.180 111 W HA 0.062 4.723 4.660 0.001 0.000 0.254 111 W C 1.727 178.205 176.519 -0.067 0.000 1.318 111 W CA 0.118 57.432 57.345 -0.052 0.000 1.608 111 W CB 0.698 30.138 29.460 -0.034 0.000 1.124 111 W HN 0.339 nan 8.180 nan 0.000 0.694 112 T N -2.656 111.943 114.554 0.075 0.000 3.056 112 T HA 0.090 4.442 4.350 0.002 0.000 0.243 112 T C 0.102 174.630 174.700 -0.286 0.000 0.995 112 T CA 0.503 62.522 62.100 -0.135 0.000 1.091 112 T CB 0.053 68.768 68.868 -0.254 0.000 0.990 112 T HN -0.185 nan 8.240 nan 0.000 0.464 113 H N 1.317 120.431 119.070 0.073 0.000 2.529 113 H HA 0.398 4.955 4.556 0.002 0.000 0.348 113 H C -0.376 174.987 175.328 0.059 0.000 1.079 113 H CA -0.522 55.583 56.048 0.094 0.000 1.198 113 H CB 1.041 30.851 29.762 0.080 0.000 1.521 113 H HN 0.306 nan 8.280 nan 0.000 0.514 114 H N 1.885 121.012 119.070 0.095 0.000 2.544 114 H HA 0.195 4.753 4.556 0.002 0.000 0.365 114 H C 0.794 176.156 175.328 0.057 0.000 1.268 114 H CA -0.458 55.613 56.048 0.038 0.000 1.400 114 H CB 1.665 31.415 29.762 -0.021 0.000 1.538 114 H HN 0.419 nan 8.280 nan 0.000 0.597 115 I N 1.202 121.850 120.570 0.130 0.000 2.752 115 I HA -0.114 4.058 4.170 0.002 0.000 0.287 115 I C 0.722 176.818 176.117 -0.035 0.000 1.188 115 I CA 0.680 62.025 61.300 0.074 0.000 1.427 115 I CB 0.253 38.226 38.000 -0.045 0.000 1.365 115 I HN 0.412 nan 8.210 nan 0.000 0.585 116 E N 6.178 126.382 120.200 0.006 0.000 1.802 116 E HA 0.030 4.381 4.350 0.002 0.000 0.265 116 E C 0.465 177.077 176.600 0.020 0.000 1.168 116 E CA -0.079 56.308 56.400 -0.021 0.000 1.033 116 E CB 0.327 29.995 29.700 -0.053 0.000 1.095 116 E HN 0.430 nan 8.360 nan 0.000 0.436 117 K N 1.137 121.419 120.400 -0.197 0.000 2.211 117 K HA -0.128 4.194 4.320 0.002 0.000 0.203 117 K C 1.178 177.798 176.600 0.034 0.000 1.050 117 K CA 1.172 57.204 56.287 -0.425 0.000 0.945 117 K CB 0.126 32.110 32.500 -0.860 0.000 0.732 117 K HN 0.361 nan 8.250 nan 0.000 0.451 118 D N 0.788 121.203 120.400 0.026 0.000 2.378 118 D HA -0.125 4.516 4.640 0.002 0.000 0.227 118 D C 0.760 177.105 176.300 0.074 0.000 1.012 118 D CA 0.748 54.784 54.000 0.060 0.000 0.905 118 D CB -0.023 40.785 40.800 0.015 0.000 0.895 118 D HN 0.110 nan 8.370 nan 0.000 0.532 119 K N -0.640 119.821 120.400 0.102 0.000 2.374 119 K HA 0.159 4.480 4.320 0.002 0.000 0.196 119 K C -0.178 176.356 176.600 -0.110 0.000 1.023 119 K CA -0.124 56.139 56.287 -0.039 0.000 1.103 119 K CB 0.373 32.781 32.500 -0.154 0.000 0.848 119 K HN 0.144 nan 8.250 nan 0.000 0.528 120 F N 0.748 120.742 119.950 0.073 0.000 2.483 120 F HA 0.271 4.799 4.527 0.002 0.000 0.329 120 F C 1.537 177.400 175.800 0.106 0.000 1.064 120 F CA -0.867 57.217 58.000 0.141 0.000 0.986 120 F CB 1.381 40.590 39.000 0.347 0.000 1.218 120 F HN -0.337 nan 8.300 nan 0.000 0.484 121 K N 0.453 121.006 120.400 0.255 0.000 2.202 121 K HA 0.098 4.419 4.320 0.002 0.000 0.201 121 K C 0.266 176.930 176.600 0.106 0.000 1.051 121 K CA 0.394 56.762 56.287 0.136 0.000 0.977 121 K CB 0.376 32.917 32.500 0.068 0.000 0.792 121 K HN 0.362 nan 8.250 nan 0.000 0.469 122 V N 4.341 124.323 119.914 0.113 0.000 2.655 122 V HA 0.053 4.174 4.120 0.002 0.000 0.300 122 V C -2.412 173.664 176.094 -0.030 0.000 1.044 122 V CA -1.698 60.575 62.300 -0.046 0.000 1.095 122 V CB 0.724 32.472 31.823 -0.126 0.000 0.952 122 V HN 0.071 nan 8.190 nan 0.000 0.485 123 P HA 0.317 nan 4.420 nan 0.000 0.275 123 P C -1.182 176.118 177.300 -0.001 0.000 1.228 123 P CA 0.071 63.161 63.100 -0.017 0.000 0.786 123 P CB 0.376 31.989 31.700 -0.144 0.000 0.927 124 F N 0.480 120.442 119.950 0.020 0.000 2.492 124 F HA 0.473 5.001 4.527 0.002 0.000 0.327 124 F C 0.424 176.257 175.800 0.054 0.000 1.079 124 F CA -0.981 57.029 58.000 0.018 0.000 0.967 124 F CB 1.904 40.877 39.000 -0.045 0.000 1.169 124 F HN 0.034 nan 8.300 nan 0.000 0.472 125 V N 3.022 123.055 119.914 0.200 0.000 2.513 125 V HA 0.635 4.756 4.120 0.002 0.000 0.299 125 V C -1.106 175.032 176.094 0.074 0.000 1.035 125 V CA -0.444 61.915 62.300 0.098 0.000 0.889 125 V CB 1.110 32.943 31.823 0.016 0.000 0.988 125 V HN 0.894 nan 8.190 nan 0.000 0.440 126 C N 4.521 123.843 119.300 0.037 0.000 2.707 126 C HA 0.843 5.304 4.460 0.002 0.000 0.313 126 C C 0.766 175.741 174.990 -0.025 0.000 1.209 126 C CA -0.502 58.525 59.018 0.015 0.000 1.635 126 C CB 1.296 29.043 27.740 0.013 0.000 2.206 126 C HN 1.163 nan 8.230 nan 0.000 0.485 127 G N 0.742 109.523 108.800 -0.032 0.000 2.507 127 G HA2 0.647 4.608 3.960 0.002 0.000 0.271 127 G HA3 0.647 4.608 3.960 0.002 0.000 0.271 127 G C -0.722 174.151 174.900 -0.044 0.000 1.189 127 G CA 0.101 45.178 45.100 -0.039 0.000 0.859 127 G HN 1.365 nan 8.290 nan 0.000 0.542 128 A N 0.912 123.698 122.820 -0.056 0.000 2.547 128 A HA 0.661 4.983 4.320 0.002 0.000 0.297 128 A C 0.258 177.725 177.584 -0.195 0.000 1.056 128 A CA -0.695 51.283 52.037 -0.099 0.000 0.688 128 A CB 1.593 20.555 19.000 -0.063 0.000 1.282 128 A HN 0.607 nan 8.150 nan 0.000 0.400 129 K N 0.160 120.377 120.400 -0.306 0.000 2.354 129 K HA 0.201 4.522 4.320 0.002 0.000 0.194 129 K C -0.418 176.028 176.600 -0.258 0.000 1.045 129 K CA 1.105 57.020 56.287 -0.620 0.000 1.026 129 K CB 0.359 32.517 32.500 -0.571 0.000 0.866 129 K HN 0.886 nan 8.250 nan 0.000 0.530 130 D N -1.811 118.512 120.400 -0.128 0.000 2.768 130 D HA -0.000 4.641 4.640 0.002 0.000 0.327 130 D C 0.336 176.613 176.300 -0.037 0.000 1.302 130 D CA -0.806 53.163 54.000 -0.052 0.000 0.897 130 D CB 0.243 41.020 40.800 -0.038 0.000 1.420 130 D HN -0.202 nan 8.370 nan 0.000 0.494 131 L N 0.691 121.903 121.223 -0.019 0.000 2.027 131 L HA 0.221 4.562 4.340 0.002 0.000 0.206 131 L C 2.181 179.037 176.870 -0.024 0.000 1.074 131 L CA 2.676 57.507 54.840 -0.015 0.000 0.745 131 L CB -1.137 40.919 42.059 -0.006 0.000 0.898 131 L HN 0.725 nan 8.230 nan 0.000 0.433 132 G N -0.966 107.818 108.800 -0.026 0.000 2.491 132 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 132 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 132 G C 1.462 176.333 174.900 -0.048 0.000 1.180 132 G CA 0.959 46.040 45.100 -0.031 0.000 0.774 132 G HN 0.529 nan 8.290 nan 0.000 0.562 133 E N 0.445 120.609 120.200 -0.060 0.000 2.058 133 E HA -0.114 4.238 4.350 0.002 0.000 0.194 133 E C 2.980 179.526 176.600 -0.089 0.000 0.997 133 E CA 0.844 57.193 56.400 -0.086 0.000 0.801 133 E CB -0.231 29.413 29.700 -0.093 0.000 0.746 133 E HN 0.418 nan 8.360 nan 0.000 0.450 134 A N 1.172 123.955 122.820 -0.062 0.000 1.902 134 A HA -0.173 4.148 4.320 0.002 0.000 0.217 134 A C 2.198 179.756 177.584 -0.044 0.000 1.181 134 A CA 1.132 53.142 52.037 -0.045 0.000 0.623 134 A CB -0.643 18.346 19.000 -0.020 0.000 0.818 134 A HN 0.137 nan 8.150 nan 0.000 0.443 135 L N -1.242 119.958 121.223 -0.039 0.000 2.093 135 L HA -0.168 4.174 4.340 0.002 0.000 0.208 135 L C 2.866 179.707 176.870 -0.048 0.000 1.085 135 L CA 1.326 56.146 54.840 -0.033 0.000 0.755 135 L CB -0.538 41.507 42.059 -0.023 0.000 0.904 135 L HN 0.371 nan 8.230 nan 0.000 0.435 136 R N -0.375 120.083 120.500 -0.068 0.000 2.081 136 R HA -0.096 4.245 4.340 0.002 0.000 0.235 136 R C 2.463 178.692 176.300 -0.119 0.000 1.131 136 R CA 0.872 56.918 56.100 -0.089 0.000 0.960 136 R CB -0.218 30.017 30.300 -0.108 0.000 0.856 136 R HN 0.290 nan 8.270 nan 0.000 0.436 137 R N 0.737 121.152 120.500 -0.142 0.000 2.075 137 R HA -0.046 4.295 4.340 0.002 0.000 0.232 137 R C 2.256 178.507 176.300 -0.081 0.000 1.126 137 R CA 1.159 57.171 56.100 -0.146 0.000 0.963 137 R CB -0.628 29.591 30.300 -0.136 0.000 0.858 137 R HN 0.293 nan 8.270 nan 0.000 0.435 138 I N 1.323 121.862 120.570 -0.052 0.000 2.202 138 I HA -0.277 3.895 4.170 0.002 0.000 0.242 138 I C 2.185 178.286 176.117 -0.027 0.000 1.091 138 I CA 1.247 62.532 61.300 -0.024 0.000 1.368 138 I CB -0.376 37.618 38.000 -0.009 0.000 1.058 138 I HN 0.132 nan 8.210 nan 0.000 0.410 139 N N 1.197 119.876 118.700 -0.035 0.000 2.149 139 N HA -0.236 4.505 4.740 0.002 0.000 0.188 139 N C 1.649 177.138 175.510 -0.036 0.000 1.019 139 N CA 1.603 54.635 53.050 -0.030 0.000 0.857 139 N CB -0.053 38.416 38.487 -0.030 0.000 0.997 139 N HN 0.341 nan 8.380 nan 0.000 0.426 140 E N -1.755 118.412 120.200 -0.055 0.000 2.347 140 E HA 0.104 4.455 4.350 0.002 0.000 0.196 140 E C 0.856 177.412 176.600 -0.073 0.000 1.008 140 E CA 0.638 57.000 56.400 -0.063 0.000 0.852 140 E CB 0.026 29.675 29.700 -0.084 0.000 0.783 140 E HN 0.518 nan 8.360 nan 0.000 0.505 141 G N 0.209 108.975 108.800 -0.057 0.000 2.198 141 G HA2 -0.160 3.801 3.960 0.002 0.000 0.156 141 G HA3 -0.160 3.801 3.960 0.002 0.000 0.156 141 G C 0.268 175.160 174.900 -0.014 0.000 1.012 141 G CA -0.320 44.759 45.100 -0.034 0.000 0.692 141 G HN 0.409 nan 8.290 nan 0.000 0.492 142 A N 0.406 123.212 122.820 -0.024 0.000 2.540 142 A HA 0.652 4.973 4.320 0.002 0.000 0.239 142 A C 1.615 179.246 177.584 0.078 0.000 1.061 142 A CA 1.364 53.426 52.037 0.042 0.000 0.758 142 A CB 0.568 19.581 19.000 0.021 0.000 0.991 142 A HN 1.754 nan 8.150 nan 0.000 0.502 143 A N 2.514 125.413 122.820 0.132 0.000 2.178 143 A HA 0.455 4.776 4.320 0.002 0.000 0.211 143 A C 0.745 178.391 177.584 0.104 0.000 1.157 143 A CA 1.188 53.297 52.037 0.120 0.000 0.780 143 A CB -0.108 18.983 19.000 0.151 0.000 0.828 143 A HN 1.095 nan 8.150 nan 0.000 0.476 144 M N 0.083 119.738 119.600 0.093 0.000 2.414 144 M HA 0.489 4.970 4.480 0.002 0.000 0.287 144 M C -2.455 173.875 176.300 0.050 0.000 1.181 144 M CA -0.658 54.674 55.300 0.054 0.000 0.933 144 M CB 1.499 34.089 32.600 -0.018 0.000 1.732 144 M HN -0.053 nan 8.290 nan 0.000 0.486 145 I N 3.707 124.316 120.570 0.066 0.000 2.562 145 I HA 0.642 4.813 4.170 0.002 0.000 0.301 145 I C -0.402 175.781 176.117 0.109 0.000 1.003 145 I CA -0.396 60.941 61.300 0.061 0.000 1.127 145 I CB 1.946 39.979 38.000 0.055 0.000 1.304 145 I HN 0.818 nan 8.210 nan 0.000 0.446 146 R N 1.305 121.846 120.500 0.068 0.000 2.740 146 R HA 0.648 4.989 4.340 0.002 0.000 0.273 146 R C -0.589 175.752 176.300 0.069 0.000 0.998 146 R CA -0.711 55.455 56.100 0.110 0.000 0.900 146 R CB 1.339 31.635 30.300 -0.006 0.000 1.223 146 R HN 0.633 nan 8.270 nan 0.000 0.466 147 T N -0.698 113.926 114.554 0.117 0.000 2.855 147 T HA 0.121 4.472 4.350 0.002 0.000 0.314 147 T C 0.673 175.459 174.700 0.145 0.000 1.077 147 T CA -0.453 61.745 62.100 0.164 0.000 1.095 147 T CB 0.925 69.909 68.868 0.193 0.000 0.987 147 T HN 0.740 nan 8.240 nan 0.000 0.546 148 K N 0.921 121.478 120.400 0.261 0.000 2.361 148 K HA 0.227 4.548 4.320 0.002 0.000 0.196 148 K C 1.694 178.410 176.600 0.192 0.000 1.039 148 K CA 0.396 56.785 56.287 0.170 0.000 1.001 148 K CB -0.624 31.934 32.500 0.098 0.000 0.795 148 K HN 0.953 nan 8.250 nan 0.000 0.495 149 G N 1.984 110.903 108.800 0.199 0.000 2.530 149 G HA2 -0.325 3.636 3.960 0.002 0.000 0.405 149 G HA3 -0.325 3.636 3.960 0.002 0.000 0.405 149 G C -0.315 174.607 174.900 0.036 0.000 1.363 149 G CA 0.248 45.348 45.100 -0.001 0.000 0.927 149 G HN 0.334 nan 8.290 nan 0.000 0.525 150 E N -0.344 119.861 120.200 0.007 0.000 2.580 150 E HA 0.620 4.971 4.350 0.002 0.000 0.248 150 E C 0.391 177.003 176.600 0.019 0.000 1.018 150 E CA 0.359 56.770 56.400 0.019 0.000 0.775 150 E CB 0.550 30.253 29.700 0.004 0.000 1.378 150 E HN 1.047 nan 8.360 nan 0.000 0.401 151 A N 1.979 124.813 122.820 0.023 0.000 2.477 151 A HA 0.505 4.826 4.320 0.002 0.000 0.246 151 A C 1.419 179.016 177.584 0.023 0.000 1.078 151 A CA 0.663 52.713 52.037 0.021 0.000 0.770 151 A CB -0.122 18.887 19.000 0.015 0.000 1.011 151 A HN 1.168 nan 8.150 nan 0.000 0.494 152 G N 1.317 110.133 108.800 0.026 0.000 2.184 152 G HA2 -0.314 3.647 3.960 0.002 0.000 0.264 152 G HA3 -0.314 3.647 3.960 0.002 0.000 0.264 152 G C 0.962 175.875 174.900 0.021 0.000 0.975 152 G CA 1.622 46.738 45.100 0.026 0.000 0.642 152 G HN 2.020 nan 8.290 nan 0.000 0.536 153 T N -2.588 111.977 114.554 0.017 0.000 3.057 153 T HA 0.417 4.768 4.350 0.002 0.000 0.254 153 T C 2.469 177.175 174.700 0.010 0.000 1.094 153 T CA 1.568 63.675 62.100 0.013 0.000 1.088 153 T CB 0.159 69.033 68.868 0.009 0.000 0.934 153 T HN 2.144 nan 8.240 nan 0.000 0.497 154 G N 1.647 110.453 108.800 0.010 0.000 2.187 154 G HA2 -0.240 3.722 3.960 0.002 0.000 0.261 154 G HA3 -0.240 3.722 3.960 0.002 0.000 0.261 154 G C -0.238 174.662 174.900 0.000 0.000 1.000 154 G CA 0.329 45.433 45.100 0.007 0.000 0.718 154 G HN 0.757 nan 8.290 nan 0.000 0.519 155 D N -0.241 120.157 120.400 -0.003 0.000 2.392 155 D HA 0.463 5.104 4.640 0.002 0.000 0.228 155 D C 1.097 177.385 176.300 -0.020 0.000 1.074 155 D CA -0.246 53.748 54.000 -0.010 0.000 0.838 155 D CB 1.396 42.190 40.800 -0.010 0.000 1.067 155 D HN 0.077 nan 8.370 nan 0.000 0.511 156 V N 3.726 123.627 119.914 -0.022 0.000 3.217 156 V HA -0.125 3.996 4.120 0.002 0.000 0.264 156 V C 1.992 178.055 176.094 -0.053 0.000 1.135 156 V CA 2.024 64.305 62.300 -0.030 0.000 1.142 156 V CB -0.388 31.422 31.823 -0.022 0.000 0.754 156 V HN 0.675 nan 8.190 nan 0.000 0.484 157 S N -0.981 114.687 115.700 -0.053 0.000 2.423 157 S HA -0.167 4.304 4.470 0.002 0.000 0.231 157 S C 1.802 176.331 174.600 -0.119 0.000 1.014 157 S CA 1.201 59.362 58.200 -0.065 0.000 0.965 157 S CB -0.337 62.837 63.200 -0.043 0.000 0.785 157 S HN 0.653 nan 8.310 nan 0.000 0.495 158 E N 1.880 121.988 120.200 -0.154 0.000 2.072 158 E HA 0.040 4.391 4.350 0.002 0.000 0.191 158 E C 2.490 178.759 176.600 -0.552 0.000 0.985 158 E CA 1.193 57.401 56.400 -0.319 0.000 0.801 158 E CB -0.751 28.811 29.700 -0.230 0.000 0.750 158 E HN 0.658 nan 8.360 nan 0.000 0.452 159 A N 0.966 123.613 122.820 -0.289 0.000 1.908 159 A HA -0.154 4.168 4.320 0.002 0.000 0.218 159 A C 2.610 180.114 177.584 -0.135 0.000 1.181 159 A CA 1.530 53.458 52.037 -0.182 0.000 0.627 159 A CB -0.723 18.243 19.000 -0.056 0.000 0.818 159 A HN 0.139 nan 8.150 nan 0.000 0.445 160 V N 0.343 120.189 119.914 -0.113 0.000 2.343 160 V HA -0.277 3.844 4.120 0.002 0.000 0.247 160 V C 2.571 178.631 176.094 -0.057 0.000 1.051 160 V CA 2.397 64.659 62.300 -0.064 0.000 1.036 160 V CB -0.621 31.172 31.823 -0.049 0.000 0.654 160 V HN 0.733 nan 8.190 nan 0.000 0.451 161 K N -0.533 119.802 120.400 -0.109 0.000 2.063 161 K HA -0.237 4.085 4.320 0.002 0.000 0.208 161 K C 2.046 178.683 176.600 0.061 0.000 1.048 161 K CA 2.091 58.349 56.287 -0.048 0.000 0.928 161 K CB -0.280 32.174 32.500 -0.076 0.000 0.713 161 K HN 0.691 nan 8.250 nan 0.000 0.442 162 H N -0.538 118.537 119.070 0.008 0.000 2.363 162 H HA -0.088 4.469 4.556 0.002 0.000 0.301 162 H C 2.160 177.492 175.328 0.008 0.000 1.074 162 H CA 0.938 56.991 56.048 0.009 0.000 1.354 162 H CB 0.084 29.853 29.762 0.011 0.000 1.397 162 H HN 0.157 nan 8.280 nan 0.000 0.516 163 I N 1.108 121.749 120.570 0.120 0.000 2.252 163 I HA -0.213 3.959 4.170 0.002 0.000 0.245 163 I C 2.188 178.332 176.117 0.045 0.000 1.102 163 I CA 1.172 62.511 61.300 0.065 0.000 1.385 163 I CB -0.140 37.879 38.000 0.031 0.000 1.064 163 I HN 0.071 nan 8.210 nan 0.000 0.414 164 R N 0.124 120.646 120.500 0.037 0.000 2.091 164 R HA -0.176 4.165 4.340 0.002 0.000 0.238 164 R C 2.454 178.776 176.300 0.036 0.000 1.136 164 R CA 1.466 57.583 56.100 0.028 0.000 0.959 164 R CB -0.843 29.469 30.300 0.020 0.000 0.856 164 R HN 0.429 nan 8.270 nan 0.000 0.437 165 R N 0.657 121.190 120.500 0.056 0.000 2.066 165 R HA -0.039 4.303 4.340 0.002 0.000 0.232 165 R C 2.404 178.725 176.300 0.035 0.000 1.131 165 R CA 1.162 57.292 56.100 0.050 0.000 0.955 165 R CB -0.215 30.127 30.300 0.070 0.000 0.851 165 R HN 0.144 nan 8.270 nan 0.000 0.432 166 I N 0.150 120.743 120.570 0.038 0.000 2.163 166 I HA -0.283 3.888 4.170 0.002 0.000 0.243 166 I C 2.126 178.256 176.117 0.020 0.000 1.085 166 I CA 1.682 62.997 61.300 0.025 0.000 1.347 166 I CB -0.421 37.596 38.000 0.029 0.000 1.044 166 I HN 0.246 nan 8.210 nan 0.000 0.408 167 T N -0.101 114.466 114.554 0.022 0.000 2.684 167 T HA -0.263 4.088 4.350 0.002 0.000 0.267 167 T C 1.810 176.519 174.700 0.015 0.000 1.036 167 T CA 1.754 63.864 62.100 0.017 0.000 1.148 167 T CB -0.312 68.565 68.868 0.015 0.000 0.863 167 T HN 0.465 nan 8.240 nan 0.000 0.436 168 E N 1.008 121.218 120.200 0.017 0.000 2.077 168 E HA -0.198 4.153 4.350 0.002 0.000 0.193 168 E C 2.053 178.661 176.600 0.012 0.000 0.989 168 E CA 1.214 57.623 56.400 0.015 0.000 0.800 168 E CB -0.038 29.672 29.700 0.016 0.000 0.746 168 E HN 0.587 nan 8.360 nan 0.000 0.452 169 E N 0.361 120.568 120.200 0.013 0.000 2.106 169 E HA -0.148 4.203 4.350 0.002 0.000 0.192 169 E C 2.231 178.835 176.600 0.008 0.000 0.984 169 E CA 0.998 57.404 56.400 0.009 0.000 0.806 169 E CB -0.042 29.663 29.700 0.007 0.000 0.750 169 E HN 0.380 nan 8.360 nan 0.000 0.458 170 I N 1.347 121.922 120.570 0.009 0.000 2.179 170 I HA -0.314 3.857 4.170 0.002 0.000 0.242 170 I C 2.617 178.739 176.117 0.008 0.000 1.088 170 I CA 1.261 62.566 61.300 0.008 0.000 1.357 170 I CB -0.235 37.771 38.000 0.010 0.000 1.051 170 I HN 0.050 nan 8.210 nan 0.000 0.409 171 K N 1.519 121.924 120.400 0.009 0.000 2.057 171 K HA -0.180 4.141 4.320 0.002 0.000 0.207 171 K C 2.191 178.795 176.600 0.007 0.000 1.049 171 K CA 1.533 57.825 56.287 0.008 0.000 0.931 171 K CB -0.144 32.361 32.500 0.009 0.000 0.714 171 K HN 0.261 nan 8.250 nan 0.000 0.440 172 A N 0.889 123.713 122.820 0.007 0.000 1.902 172 A HA -0.168 4.153 4.320 0.002 0.000 0.217 172 A C 2.390 179.977 177.584 0.005 0.000 1.181 172 A CA 1.670 53.711 52.037 0.006 0.000 0.623 172 A CB -1.028 17.976 19.000 0.007 0.000 0.818 172 A HN 0.592 nan 8.150 nan 0.000 0.443 173 C N -0.903 118.400 119.300 0.005 0.000 2.435 173 C HA -0.086 4.375 4.460 0.002 0.000 0.279 173 C C 2.741 177.734 174.990 0.005 0.000 1.321 173 C CA 1.075 60.096 59.018 0.004 0.000 1.752 173 C CB -1.386 26.356 27.740 0.004 0.000 1.959 173 C HN 0.658 nan 8.230 nan 0.000 0.500 174 Q N -0.017 119.786 119.800 0.005 0.000 2.364 174 Q HA -0.160 4.182 4.340 0.002 0.000 0.207 174 Q C 2.094 178.097 176.000 0.005 0.000 0.970 174 Q CA 0.993 56.800 55.803 0.006 0.000 0.888 174 Q CB -0.097 28.645 28.738 0.006 0.000 0.951 174 Q HN 0.739 nan 8.270 nan 0.000 0.469 175 Q N -0.104 119.699 119.800 0.005 0.000 2.389 175 Q HA 0.050 4.391 4.340 0.002 0.000 0.204 175 Q C 0.035 176.037 176.000 0.004 0.000 0.944 175 Q CA 0.135 55.941 55.803 0.005 0.000 0.908 175 Q CB 0.242 28.982 28.738 0.005 0.000 1.002 175 Q HN 0.325 nan 8.270 nan 0.000 0.493 176 L N 1.082 122.308 121.223 0.004 0.000 2.416 176 L HA 0.061 4.403 4.340 0.002 0.000 0.272 176 L C 0.901 177.773 176.870 0.003 0.000 1.161 176 L CA 0.440 55.282 54.840 0.003 0.000 0.845 176 L CB 0.471 42.532 42.059 0.003 0.000 1.119 176 L HN -0.018 nan 8.230 nan 0.000 0.464 177 K N 0.464 120.866 120.400 0.003 0.000 2.438 177 K HA 0.093 4.414 4.320 0.002 0.000 0.206 177 K C 0.312 176.913 176.600 0.003 0.000 1.081 177 K CA -0.092 56.197 56.287 0.003 0.000 1.053 177 K CB 1.149 33.651 32.500 0.003 0.000 0.908 177 K HN 0.523 nan 8.250 nan 0.000 0.556 178 S N 1.798 117.500 115.700 0.002 0.000 2.474 178 S HA 0.044 4.516 4.470 0.002 0.000 0.276 178 S C 1.052 175.654 174.600 0.002 0.000 1.227 178 S CA -0.415 57.786 58.200 0.002 0.000 1.050 178 S CB 0.654 63.855 63.200 0.002 0.000 0.939 178 S HN 0.092 nan 8.310 nan 0.000 0.490 179 E N 3.754 123.955 120.200 0.002 0.000 2.204 179 E HA -0.133 4.218 4.350 0.002 0.000 0.195 179 E C 1.041 177.642 176.600 0.001 0.000 0.990 179 E CA 1.051 57.452 56.400 0.002 0.000 0.821 179 E CB -0.113 29.588 29.700 0.002 0.000 0.750 179 E HN 0.714 nan 8.360 nan 0.000 0.477 180 D N 1.168 121.569 120.400 0.001 0.000 2.097 180 D HA -0.129 4.512 4.640 0.002 0.000 0.197 180 D C 1.494 177.795 176.300 0.001 0.000 0.984 180 D CA 0.855 54.856 54.000 0.001 0.000 0.826 180 D CB -0.204 40.596 40.800 0.001 0.000 0.973 180 D HN 0.118 nan 8.370 nan 0.000 0.460 181 D N 0.622 121.023 120.400 0.001 0.000 2.104 181 D HA -0.111 4.530 4.640 0.002 0.000 0.194 181 D C 2.344 178.644 176.300 0.001 0.000 0.994 181 D CA 0.416 54.417 54.000 0.001 0.000 0.830 181 D CB -0.289 40.512 40.800 0.002 0.000 0.959 181 D HN 0.269 nan 8.370 nan 0.000 0.452 182 I N 1.197 121.768 120.570 0.001 0.000 2.127 182 I HA -0.306 3.865 4.170 0.002 0.000 0.241 182 I C 2.505 178.622 176.117 0.000 0.000 1.075 182 I CA 1.271 62.572 61.300 0.001 0.000 1.334 182 I CB -0.281 37.720 38.000 0.001 0.000 1.040 182 I HN -0.063 nan 8.210 nan 0.000 0.405 183 A N 0.569 123.389 122.820 0.000 0.000 1.933 183 A HA -0.274 4.047 4.320 0.002 0.000 0.218 183 A C 2.361 179.944 177.584 -0.000 0.000 1.175 183 A CA 2.045 54.082 52.037 -0.000 0.000 0.628 183 A CB -0.539 18.461 19.000 0.000 0.000 0.814 183 A HN 0.408 nan 8.150 nan 0.000 0.444 184 K N -0.328 120.072 120.400 -0.000 0.000 2.097 184 K HA -0.068 4.253 4.320 0.002 0.000 0.205 184 K C 1.716 178.316 176.600 -0.001 0.000 1.050 184 K CA 1.486 57.773 56.287 -0.000 0.000 0.938 184 K CB -0.240 32.260 32.500 0.000 0.000 0.718 184 K HN 0.202 nan 8.250 nan 0.000 0.442 185 V N 1.314 121.228 119.914 -0.001 0.000 2.343 185 V HA -0.238 3.883 4.120 0.002 0.000 0.247 185 V C 2.440 178.532 176.094 -0.003 0.000 1.051 185 V CA 1.992 64.291 62.300 -0.002 0.000 1.036 185 V CB -0.715 31.107 31.823 -0.001 0.000 0.654 185 V HN 0.521 nan 8.190 nan 0.000 0.451 186 A N -0.353 122.465 122.820 -0.003 0.000 1.933 186 A HA -0.279 4.043 4.320 0.002 0.000 0.218 186 A C 2.300 179.881 177.584 -0.005 0.000 1.175 186 A CA 2.024 54.059 52.037 -0.004 0.000 0.628 186 A CB -0.483 18.515 19.000 -0.003 0.000 0.814 186 A HN 0.667 nan 8.150 nan 0.000 0.444 187 E N -0.252 119.946 120.200 -0.003 0.000 2.047 187 E HA -0.264 4.087 4.350 0.002 0.000 0.191 187 E C 1.957 178.555 176.600 -0.003 0.000 0.987 187 E CA 1.454 57.852 56.400 -0.002 0.000 0.799 187 E CB -0.179 29.520 29.700 -0.001 0.000 0.752 187 E HN 0.570 nan 8.360 nan 0.000 0.449 188 E N 0.560 120.758 120.200 -0.003 0.000 2.118 188 E HA -0.184 4.167 4.350 0.002 0.000 0.195 188 E C 1.908 178.504 176.600 -0.006 0.000 0.992 188 E CA 1.695 58.093 56.400 -0.004 0.000 0.804 188 E CB -0.175 29.523 29.700 -0.003 0.000 0.741 188 E HN 0.368 nan 8.360 nan 0.000 0.458 189 M N -0.637 118.958 119.600 -0.008 0.000 2.562 189 M HA 0.136 4.617 4.480 0.002 0.000 0.257 189 M C 0.067 176.358 176.300 -0.015 0.000 1.099 189 M CA 0.511 55.804 55.300 -0.013 0.000 1.099 189 M CB 0.176 32.767 32.600 -0.014 0.000 1.427 189 M HN -0.070 nan 8.290 nan 0.000 0.489 190 R N -0.181 120.313 120.500 -0.010 0.000 3.418 190 R HA -0.107 4.234 4.340 0.002 0.000 0.274 190 R C -1.057 175.236 176.300 -0.012 0.000 1.108 190 R CA 0.539 56.634 56.100 -0.009 0.000 0.741 190 R CB -2.339 27.956 30.300 -0.008 0.000 1.223 190 R HN 0.404 nan 8.270 nan 0.000 0.434 191 V N -4.221 115.686 119.914 -0.011 0.000 3.040 191 V HA 0.850 4.972 4.120 0.002 0.000 0.312 191 V C -2.440 173.649 176.094 -0.008 0.000 1.115 191 V CA -2.798 59.495 62.300 -0.012 0.000 0.998 191 V CB 2.370 34.183 31.823 -0.016 0.000 1.042 191 V HN -0.135 nan 8.190 nan 0.000 0.433 192 P HA 0.151 nan 4.420 nan 0.000 0.268 192 P C 0.828 178.126 177.300 -0.004 0.000 1.204 192 P CA 0.186 63.283 63.100 -0.005 0.000 0.768 192 P CB 1.218 32.915 31.700 -0.005 0.000 0.842 193 V N 3.236 123.148 119.914 -0.003 0.000 2.469 193 V HA -0.257 3.865 4.120 0.002 0.000 0.251 193 V C 2.015 178.108 176.094 -0.001 0.000 1.064 193 V CA 2.811 65.110 62.300 -0.002 0.000 1.066 193 V CB -1.003 30.819 31.823 -0.001 0.000 0.667 193 V HN 0.731 nan 8.190 nan 0.000 0.461 194 S N -0.275 115.425 115.700 -0.000 0.000 2.399 194 S HA -0.194 4.277 4.470 0.002 0.000 0.231 194 S C 1.933 176.534 174.600 0.001 0.000 1.022 194 S CA 1.633 59.833 58.200 0.001 0.000 0.983 194 S CB -0.607 62.593 63.200 0.001 0.000 0.803 194 S HN 0.496 nan 8.310 nan 0.000 0.480 195 L N 1.205 122.428 121.223 -0.000 0.000 1.994 195 L HA 0.133 4.474 4.340 0.002 0.000 0.208 195 L C 2.291 179.161 176.870 0.001 0.000 1.071 195 L CA 1.616 56.456 54.840 -0.000 0.000 0.745 195 L CB -1.176 40.881 42.059 -0.004 0.000 0.892 195 L HN 0.411 nan 8.230 nan 0.000 0.431 196 L N -0.397 120.825 121.223 -0.001 0.000 2.046 196 L HA -0.201 4.140 4.340 0.002 0.000 0.208 196 L C 2.452 179.323 176.870 0.002 0.000 1.077 196 L CA 1.834 56.674 54.840 -0.000 0.000 0.747 196 L CB -0.747 41.311 42.059 -0.002 0.000 0.896 196 L HN 0.251 nan 8.230 nan 0.000 0.432 197 K N -0.615 119.786 120.400 0.002 0.000 2.097 197 K HA -0.197 4.124 4.320 0.002 0.000 0.205 197 K C 1.874 178.477 176.600 0.005 0.000 1.050 197 K CA 1.438 57.727 56.287 0.003 0.000 0.938 197 K CB -0.270 32.231 32.500 0.003 0.000 0.718 197 K HN 0.411 nan 8.250 nan 0.000 0.442 198 D N 0.314 120.717 120.400 0.005 0.000 2.104 198 D HA -0.151 4.490 4.640 0.002 0.000 0.194 198 D C 1.646 177.952 176.300 0.009 0.000 0.994 198 D CA 1.076 55.081 54.000 0.007 0.000 0.830 198 D CB 0.039 40.844 40.800 0.008 0.000 0.959 198 D HN -0.088 nan 8.370 nan 0.000 0.452 199 V N 0.617 120.535 119.914 0.008 0.000 2.343 199 V HA -0.224 3.897 4.120 0.002 0.000 0.247 199 V C 2.669 178.768 176.094 0.009 0.000 1.051 199 V CA 1.350 63.655 62.300 0.009 0.000 1.036 199 V CB -0.525 31.302 31.823 0.007 0.000 0.654 199 V HN 0.348 nan 8.190 nan 0.000 0.451 200 L N -0.468 120.759 121.223 0.007 0.000 2.141 200 L HA -0.172 4.169 4.340 0.002 0.000 0.209 200 L C 2.511 179.386 176.870 0.008 0.000 1.094 200 L CA 1.574 56.418 54.840 0.007 0.000 0.763 200 L CB -0.646 41.417 42.059 0.005 0.000 0.908 200 L HN 0.422 nan 8.230 nan 0.000 0.437 201 E N 0.430 120.635 120.200 0.008 0.000 2.046 201 E HA -0.153 4.199 4.350 0.002 0.000 0.190 201 E C 1.893 178.499 176.600 0.010 0.000 0.982 201 E CA 0.932 57.337 56.400 0.008 0.000 0.800 201 E CB 0.099 29.803 29.700 0.008 0.000 0.756 201 E HN 0.405 nan 8.360 nan 0.000 0.449 202 K N -0.374 120.032 120.400 0.011 0.000 2.426 202 K HA 0.100 4.422 4.320 0.002 0.000 0.193 202 K C 0.918 177.526 176.600 0.013 0.000 1.028 202 K CA 0.519 56.813 56.287 0.013 0.000 1.047 202 K CB 0.700 33.209 32.500 0.014 0.000 0.821 202 K HN 0.242 nan 8.250 nan 0.000 0.513 203 G N 3.118 111.925 108.800 0.012 0.000 2.203 203 G HA2 -0.331 3.630 3.960 0.002 0.000 0.263 203 G HA3 -0.331 3.630 3.960 0.002 0.000 0.263 203 G C -0.187 174.721 174.900 0.014 0.000 1.012 203 G CA 1.266 46.373 45.100 0.012 0.000 0.749 203 G HN 0.465 nan 8.290 nan 0.000 0.512 204 K N -1.485 118.924 120.400 0.015 0.000 2.607 204 K HA 0.639 4.961 4.320 0.002 0.000 0.287 204 K C -0.286 176.326 176.600 0.020 0.000 0.996 204 K CA -1.401 54.897 56.287 0.018 0.000 0.876 204 K CB 0.837 33.349 32.500 0.020 0.000 1.496 204 K HN 0.118 nan 8.250 nan 0.000 0.415 205 L N 1.691 122.928 121.223 0.024 0.000 2.461 205 L HA 0.173 4.514 4.340 0.002 0.000 0.272 205 L C -1.206 175.682 176.870 0.031 0.000 1.197 205 L CA -1.595 53.261 54.840 0.026 0.000 0.836 205 L CB 0.323 42.402 42.059 0.033 0.000 1.105 205 L HN 0.644 nan 8.230 nan 0.000 0.477 206 P HA -0.020 nan 4.420 nan 0.000 0.242 206 P C -0.173 177.151 177.300 0.041 0.000 1.197 206 P CA 0.578 63.697 63.100 0.031 0.000 0.765 206 P CB 0.030 31.744 31.700 0.024 0.000 0.936 207 V N -3.372 116.572 119.914 0.049 0.000 3.141 207 V HA 0.567 4.688 4.120 0.002 0.000 0.312 207 V C 0.239 176.384 176.094 0.086 0.000 1.157 207 V CA -1.586 60.753 62.300 0.065 0.000 1.041 207 V CB 1.661 33.522 31.823 0.063 0.000 1.071 207 V HN -0.137 nan 8.190 nan 0.000 0.441 208 V N 0.337 120.320 119.914 0.115 0.000 2.872 208 V HA 0.433 4.554 4.120 0.002 0.000 0.307 208 V C 0.061 176.284 176.094 0.215 0.000 1.072 208 V CA 0.117 62.526 62.300 0.180 0.000 1.148 208 V CB 0.493 32.485 31.823 0.282 0.000 0.954 208 V HN 1.050 nan 8.190 nan 0.000 0.490 209 N N 3.001 121.842 118.700 0.234 0.000 2.479 209 N HA 0.463 5.204 4.740 0.002 0.000 0.261 209 N C -1.266 174.439 175.510 0.326 0.000 0.979 209 N CA -0.549 52.641 53.050 0.233 0.000 0.930 209 N CB 0.813 39.371 38.487 0.118 0.000 1.172 209 N HN 0.725 nan 8.380 nan 0.000 0.499 210 F N 1.057 121.064 119.950 0.095 0.000 2.399 210 F HA 0.624 5.151 4.527 0.002 0.000 0.328 210 F C 1.059 176.944 175.800 0.142 0.000 1.084 210 F CA -1.148 56.930 58.000 0.130 0.000 1.053 210 F CB 1.411 40.588 39.000 0.295 0.000 1.209 210 F HN 0.392 nan 8.300 nan 0.000 0.502 211 A N 2.063 125.003 122.820 0.200 0.000 2.363 211 A HA 0.759 5.080 4.320 0.002 0.000 0.270 211 A C -0.735 177.015 177.584 0.276 0.000 1.121 211 A CA -0.113 52.016 52.037 0.154 0.000 0.800 211 A CB 0.168 19.186 19.000 0.030 0.000 1.052 211 A HN 0.898 nan 8.150 nan 0.000 0.493 212 A N 1.253 124.184 122.820 0.185 0.000 2.547 212 A HA 0.836 5.157 4.320 0.002 0.000 0.297 212 A C 0.067 177.693 177.584 0.071 0.000 1.056 212 A CA 0.071 52.200 52.037 0.154 0.000 0.688 212 A CB 0.938 19.942 19.000 0.006 0.000 1.282 212 A HN 2.803 nan 8.150 nan 0.000 0.400 213 G N 0.107 108.944 108.800 0.062 0.000 3.383 213 G HA2 0.518 4.480 3.960 0.002 0.000 0.685 213 G HA3 0.518 4.480 3.960 0.002 0.000 0.685 213 G C 1.264 176.177 174.900 0.021 0.000 1.104 213 G CA 0.898 46.019 45.100 0.034 0.000 0.957 213 G HN 2.947 nan 8.290 nan 0.000 0.461 214 G N -0.732 108.082 108.800 0.023 0.000 2.141 214 G HA2 0.011 3.972 3.960 0.002 0.000 0.242 214 G HA3 0.011 3.972 3.960 0.002 0.000 0.242 214 G C 0.577 175.483 174.900 0.010 0.000 0.982 214 G CA 0.496 45.602 45.100 0.010 0.000 0.662 214 G HN 1.985 nan 8.290 nan 0.000 0.527 215 V N 0.833 120.760 119.914 0.023 0.000 2.397 215 V HA 0.528 4.649 4.120 0.002 0.000 0.262 215 V C 1.304 177.405 176.094 0.011 0.000 1.047 215 V CA 0.999 63.309 62.300 0.017 0.000 1.003 215 V CB 0.627 32.467 31.823 0.029 0.000 1.037 215 V HN 0.840 nan 8.190 nan 0.000 0.480 216 A N 4.184 127.005 122.820 0.002 0.000 2.127 216 A HA 0.343 4.664 4.320 0.002 0.000 0.204 216 A C 1.112 178.689 177.584 -0.012 0.000 1.243 216 A CA 0.774 52.809 52.037 -0.003 0.000 0.887 216 A CB 0.368 19.366 19.000 -0.002 0.000 0.933 216 A HN 0.734 nan 8.150 nan 0.000 0.479 217 T N -4.744 109.805 114.554 -0.010 0.000 2.916 217 T HA 0.545 4.896 4.350 0.002 0.000 0.292 217 T C -2.459 172.235 174.700 -0.009 0.000 1.064 217 T CA -1.738 60.355 62.100 -0.012 0.000 1.011 217 T CB 1.829 70.692 68.868 -0.008 0.000 1.152 217 T HN -0.155 nan 8.240 nan 0.000 0.510 218 P HA -0.110 nan 4.420 nan 0.000 0.216 218 P C 1.700 179.006 177.300 0.009 0.000 1.154 218 P CA 1.868 64.969 63.100 0.001 0.000 0.865 218 P CB -0.306 31.396 31.700 0.003 0.000 0.789 219 A N -0.205 122.619 122.820 0.007 0.000 1.908 219 A HA -0.244 4.077 4.320 0.002 0.000 0.218 219 A C 2.028 179.617 177.584 0.007 0.000 1.181 219 A CA 2.184 54.228 52.037 0.012 0.000 0.627 219 A CB -1.448 17.556 19.000 0.007 0.000 0.818 219 A HN 0.107 nan 8.150 nan 0.000 0.445 220 D N 0.078 120.477 120.400 -0.001 0.000 2.123 220 D HA -0.082 4.559 4.640 0.002 0.000 0.196 220 D C 2.268 178.560 176.300 -0.014 0.000 0.992 220 D CA 1.591 55.587 54.000 -0.007 0.000 0.833 220 D CB -0.493 40.302 40.800 -0.007 0.000 0.954 220 D HN 0.429 nan 8.370 nan 0.000 0.455 221 A N 1.072 123.885 122.820 -0.013 0.000 1.877 221 A HA -0.079 4.242 4.320 0.002 0.000 0.216 221 A C 2.330 179.891 177.584 -0.038 0.000 1.186 221 A CA 2.476 54.495 52.037 -0.029 0.000 0.620 221 A CB -0.812 18.174 19.000 -0.022 0.000 0.822 221 A HN 0.246 nan 8.150 nan 0.000 0.443 222 A N -0.648 122.179 122.820 0.011 0.000 1.930 222 A HA 0.001 4.322 4.320 0.002 0.000 0.217 222 A C 2.138 179.737 177.584 0.025 0.000 1.175 222 A CA 1.649 53.724 52.037 0.063 0.000 0.627 222 A CB -0.629 18.441 19.000 0.116 0.000 0.815 222 A HN 0.737 nan 8.150 nan 0.000 0.443 223 L N -0.264 120.963 121.223 0.007 0.000 2.012 223 L HA -0.154 4.187 4.340 0.002 0.000 0.210 223 L C 2.255 179.099 176.870 -0.043 0.000 1.073 223 L CA 1.875 56.713 54.840 -0.005 0.000 0.748 223 L CB -0.413 41.642 42.059 -0.006 0.000 0.891 223 L HN 0.391 nan 8.230 nan 0.000 0.431 224 L N -1.539 119.642 121.223 -0.069 0.000 2.093 224 L HA -0.187 4.155 4.340 0.002 0.000 0.208 224 L C 2.509 179.266 176.870 -0.187 0.000 1.085 224 L CA 0.813 55.594 54.840 -0.099 0.000 0.755 224 L CB -0.540 41.471 42.059 -0.081 0.000 0.904 224 L HN 0.306 nan 8.230 nan 0.000 0.435 225 M N -0.601 118.825 119.600 -0.290 0.000 2.086 225 M HA -0.235 4.247 4.480 0.002 0.000 0.261 225 M C 2.255 178.241 176.300 -0.522 0.000 1.067 225 M CA 1.761 56.698 55.300 -0.605 0.000 1.116 225 M CB -1.167 30.813 32.600 -1.033 0.000 1.348 225 M HN 0.325 nan 8.290 nan 0.000 0.407 226 Q N -0.123 119.550 119.800 -0.212 0.000 2.226 226 Q HA -0.063 4.278 4.340 0.002 0.000 0.204 226 Q C 1.987 177.968 176.000 -0.032 0.000 0.975 226 Q CA 0.865 56.669 55.803 0.002 0.000 0.866 226 Q CB -0.191 28.614 28.738 0.112 0.000 0.915 226 Q HN 0.498 nan 8.270 nan 0.000 0.440 227 L N -0.976 120.207 121.223 -0.067 0.000 2.552 227 L HA 0.046 4.388 4.340 0.002 0.000 0.227 227 L C 1.104 177.938 176.870 -0.059 0.000 1.146 227 L CA 0.594 55.407 54.840 -0.045 0.000 0.858 227 L CB 0.103 42.139 42.059 -0.038 0.000 0.969 227 L HN 0.435 nan 8.230 nan 0.000 0.451 228 G N -1.636 107.097 108.800 -0.111 0.000 2.175 228 G HA2 -0.202 3.759 3.960 0.002 0.000 0.182 228 G HA3 -0.202 3.759 3.960 0.002 0.000 0.182 228 G C 0.233 175.055 174.900 -0.130 0.000 1.003 228 G CA -0.286 44.752 45.100 -0.103 0.000 0.666 228 G HN 0.226 nan 8.290 nan 0.000 0.506 229 C N 0.924 120.117 119.300 -0.179 0.000 2.705 229 C HA 0.436 4.897 4.460 0.002 0.000 0.382 229 C C 1.420 176.229 174.990 -0.302 0.000 1.322 229 C CA 0.232 59.136 59.018 -0.191 0.000 2.290 229 C CB 0.699 28.323 27.740 -0.193 0.000 2.650 229 C HN 0.482 nan 8.230 nan 0.000 0.695 230 D N -0.084 120.115 120.400 -0.336 0.000 2.369 230 D HA 0.280 4.921 4.640 0.002 0.000 0.211 230 D C 0.685 176.445 176.300 -0.900 0.000 1.077 230 D CA 0.632 54.387 54.000 -0.408 0.000 0.842 230 D CB 0.600 41.339 40.800 -0.102 0.000 0.947 230 D HN 0.852 nan 8.370 nan 0.000 0.509 231 G N 0.141 108.155 108.800 -1.310 0.000 2.322 231 G HA2 0.394 4.355 3.960 0.002 0.000 0.295 231 G HA3 0.394 4.355 3.960 0.002 0.000 0.295 231 G C -1.779 172.539 174.900 -0.970 0.000 1.369 231 G CA -0.302 43.849 45.100 -1.581 0.000 0.821 231 G HN 0.129 nan 8.290 nan 0.000 0.536 232 V N -1.997 117.643 119.914 -0.458 0.000 2.841 232 V HA 0.881 5.003 4.120 0.002 0.000 0.310 232 V C -1.265 174.817 176.094 -0.020 0.000 1.090 232 V CA -1.300 60.948 62.300 -0.087 0.000 0.930 232 V CB 1.578 33.355 31.823 -0.077 0.000 1.014 232 V HN 0.725 nan 8.190 nan 0.000 0.425 233 F N 4.420 124.455 119.950 0.140 0.000 2.404 233 F HA 0.734 5.262 4.527 0.002 0.000 0.345 233 F C 0.506 176.338 175.800 0.052 0.000 1.110 233 F CA -0.328 57.731 58.000 0.098 0.000 1.130 233 F CB 1.976 41.027 39.000 0.085 0.000 1.129 233 F HN 0.706 nan 8.300 nan 0.000 0.500 234 V N 0.746 120.771 119.914 0.186 0.000 2.769 234 V HA 0.979 5.100 4.120 0.002 0.000 0.312 234 V C 0.006 176.183 176.094 0.139 0.000 1.061 234 V CA -0.633 61.742 62.300 0.124 0.000 0.931 234 V CB 1.058 32.912 31.823 0.052 0.000 1.010 234 V HN 0.815 nan 8.190 nan 0.000 0.433 235 G N 1.445 110.311 108.800 0.111 0.000 2.531 235 G HA2 0.419 4.380 3.960 0.002 0.000 0.281 235 G HA3 0.419 4.380 3.960 0.002 0.000 0.281 235 G C 0.659 175.641 174.900 0.137 0.000 1.382 235 G CA 0.055 45.225 45.100 0.116 0.000 1.045 235 G HN 0.883 nan 8.290 nan 0.000 0.533 236 S N -0.421 115.364 115.700 0.142 0.000 2.507 236 S HA -0.052 4.419 4.470 0.002 0.000 0.235 236 S C 2.441 177.140 174.600 0.164 0.000 0.988 236 S CA 0.982 59.303 58.200 0.201 0.000 0.944 236 S CB -0.325 62.957 63.200 0.137 0.000 0.762 236 S HN 0.803 nan 8.310 nan 0.000 0.526 237 G N 2.722 111.575 108.800 0.088 0.000 2.503 237 G HA2 -0.232 3.730 3.960 0.002 0.000 0.221 237 G HA3 -0.232 3.730 3.960 0.002 0.000 0.221 237 G C 1.250 176.150 174.900 0.001 0.000 1.131 237 G CA 0.793 45.920 45.100 0.045 0.000 0.756 237 G HN 0.429 nan 8.290 nan 0.000 0.572 238 I N 0.379 120.915 120.570 -0.057 0.000 2.185 238 I HA -0.152 4.019 4.170 0.002 0.000 0.246 238 I C 2.321 178.230 176.117 -0.347 0.000 1.088 238 I CA 1.036 62.178 61.300 -0.263 0.000 1.347 238 I CB -1.178 36.535 38.000 -0.479 0.000 1.041 238 I HN 0.144 nan 8.210 nan 0.000 0.415 239 F N 0.368 120.326 119.950 0.012 0.000 2.789 239 F HA 0.050 4.578 4.527 0.001 0.000 0.300 239 F C 2.124 177.929 175.800 0.009 0.000 1.132 239 F CA 0.350 58.356 58.000 0.010 0.000 1.404 239 F CB -0.364 38.642 39.000 0.010 0.000 1.114 239 F HN -0.027 nan 8.300 nan 0.000 0.584 240 K N 0.086 120.560 120.400 0.124 0.000 2.393 240 K HA 0.058 4.379 4.320 0.002 0.000 0.193 240 K C 1.071 177.693 176.600 0.036 0.000 1.026 240 K CA 0.117 56.451 56.287 0.077 0.000 1.064 240 K CB 0.175 32.713 32.500 0.063 0.000 0.833 240 K HN 0.179 nan 8.250 nan 0.000 0.521 241 S N -0.051 115.652 115.700 0.005 0.000 2.600 241 S HA 0.002 4.473 4.470 0.002 0.000 0.265 241 S C 1.245 175.843 174.600 -0.003 0.000 1.325 241 S CA -0.188 58.004 58.200 -0.013 0.000 1.002 241 S CB 1.530 64.703 63.200 -0.046 0.000 0.921 241 S HN 0.201 nan 8.310 nan 0.000 0.554 242 S N 0.331 116.029 115.700 -0.004 0.000 2.515 242 S HA 0.015 4.487 4.470 0.002 0.000 0.231 242 S C 0.586 175.186 174.600 -0.001 0.000 0.987 242 S CA 0.477 58.679 58.200 0.003 0.000 0.936 242 S CB -0.693 62.508 63.200 0.001 0.000 0.766 242 S HN 0.794 nan 8.310 nan 0.000 0.528 243 N N 1.000 119.691 118.700 -0.015 0.000 2.722 243 N HA 0.357 5.098 4.740 0.002 0.000 0.242 243 N C -2.798 172.682 175.510 -0.051 0.000 1.398 243 N CA -1.702 51.336 53.050 -0.020 0.000 0.755 243 N CB 1.425 39.901 38.487 -0.018 0.000 1.268 243 N HN -0.077 nan 8.380 nan 0.000 0.522 244 P HA -0.109 nan 4.420 nan 0.000 0.215 244 P C 1.499 178.698 177.300 -0.169 0.000 1.157 244 P CA 0.840 63.837 63.100 -0.171 0.000 0.868 244 P CB 0.571 32.213 31.700 -0.097 0.000 0.788 245 V N 0.168 120.043 119.914 -0.065 0.000 2.332 245 V HA -0.261 3.860 4.120 0.002 0.000 0.248 245 V C 2.657 178.722 176.094 -0.050 0.000 1.055 245 V CA 1.997 64.273 62.300 -0.039 0.000 1.038 245 V CB -1.108 30.717 31.823 0.003 0.000 0.651 245 V HN 0.083 nan 8.190 nan 0.000 0.450 246 R N -0.327 120.147 120.500 -0.044 0.000 2.073 246 R HA -0.159 4.182 4.340 0.002 0.000 0.234 246 R C 2.315 178.584 176.300 -0.053 0.000 1.134 246 R CA 1.731 57.808 56.100 -0.038 0.000 0.952 246 R CB -0.343 29.940 30.300 -0.028 0.000 0.850 246 R HN 0.435 nan 8.270 nan 0.000 0.433 247 L N 0.848 122.024 121.223 -0.078 0.000 2.027 247 L HA -0.033 4.308 4.340 0.002 0.000 0.206 247 L C 2.295 179.104 176.870 -0.102 0.000 1.074 247 L CA 2.140 56.927 54.840 -0.089 0.000 0.745 247 L CB -0.863 41.129 42.059 -0.112 0.000 0.898 247 L HN 0.249 nan 8.230 nan 0.000 0.433 248 A N -1.498 121.234 122.820 -0.147 0.000 1.883 248 A HA -0.238 4.083 4.320 0.002 0.000 0.217 248 A C 2.262 179.807 177.584 -0.064 0.000 1.186 248 A CA 2.492 54.449 52.037 -0.134 0.000 0.624 248 A CB -1.288 17.612 19.000 -0.168 0.000 0.822 248 A HN 0.520 nan 8.150 nan 0.000 0.444 249 T N 0.239 114.766 114.554 -0.046 0.000 2.746 249 T HA -0.006 4.345 4.350 0.002 0.000 0.267 249 T C 2.194 176.888 174.700 -0.009 0.000 1.039 249 T CA 1.561 63.650 62.100 -0.018 0.000 1.142 249 T CB -0.439 68.422 68.868 -0.011 0.000 0.866 249 T HN 0.611 nan 8.240 nan 0.000 0.444 250 A N 0.929 123.738 122.820 -0.019 0.000 1.898 250 A HA -0.024 4.297 4.320 0.002 0.000 0.216 250 A C 2.577 180.160 177.584 -0.002 0.000 1.181 250 A CA 1.208 53.240 52.037 -0.008 0.000 0.620 250 A CB -0.940 18.049 19.000 -0.017 0.000 0.819 250 A HN 0.356 nan 8.150 nan 0.000 0.442 251 V N -0.394 119.509 119.914 -0.018 0.000 2.358 251 V HA -0.215 3.907 4.120 0.002 0.000 0.246 251 V C 2.575 178.665 176.094 -0.006 0.000 1.047 251 V CA 1.889 64.180 62.300 -0.015 0.000 1.035 251 V CB -0.701 31.102 31.823 -0.033 0.000 0.658 251 V HN 0.371 nan 8.190 nan 0.000 0.452 252 V N -0.253 119.657 119.914 -0.007 0.000 2.295 252 V HA -0.227 3.894 4.120 0.002 0.000 0.246 252 V C 2.622 178.732 176.094 0.027 0.000 1.049 252 V CA 1.930 64.229 62.300 -0.001 0.000 1.024 252 V CB -0.629 31.194 31.823 -0.001 0.000 0.648 252 V HN 0.549 nan 8.190 nan 0.000 0.447 253 E N 0.339 120.573 120.200 0.058 0.000 2.058 253 E HA -0.233 4.118 4.350 0.002 0.000 0.194 253 E C 2.366 179.064 176.600 0.163 0.000 0.997 253 E CA 1.652 58.137 56.400 0.143 0.000 0.801 253 E CB -0.528 29.241 29.700 0.115 0.000 0.746 253 E HN 0.582 nan 8.360 nan 0.000 0.450 254 A N 0.751 123.629 122.820 0.095 0.000 1.933 254 A HA -0.145 4.176 4.320 0.002 0.000 0.218 254 A C 2.436 180.091 177.584 0.119 0.000 1.175 254 A CA 2.005 54.102 52.037 0.100 0.000 0.628 254 A CB -0.760 18.274 19.000 0.058 0.000 0.814 254 A HN 0.230 nan 8.150 nan 0.000 0.444 255 T N -0.390 114.202 114.554 0.064 0.000 2.821 255 T HA -0.089 4.262 4.350 0.002 0.000 0.267 255 T C 2.001 176.764 174.700 0.104 0.000 1.046 255 T CA 1.841 63.966 62.100 0.042 0.000 1.139 255 T CB -0.420 68.420 68.868 -0.046 0.000 0.871 255 T HN 0.554 nan 8.240 nan 0.000 0.454 256 T N 1.022 115.584 114.554 0.013 0.000 2.737 256 T HA -0.075 4.276 4.350 0.002 0.000 0.265 256 T C 0.965 175.516 174.700 -0.248 0.000 1.038 256 T CA 0.902 62.916 62.100 -0.144 0.000 1.144 256 T CB -0.213 68.461 68.868 -0.323 0.000 0.866 256 T HN 0.470 nan 8.240 nan 0.000 0.434 257 H N 1.262 120.345 119.070 0.021 0.000 2.540 257 H HA 0.199 4.757 4.556 0.002 0.000 0.264 257 H C 0.760 176.028 175.328 -0.100 0.000 1.427 257 H CA -0.467 55.529 56.048 -0.087 0.000 1.103 257 H CB -0.671 29.053 29.762 -0.063 0.000 1.572 257 H HN 0.517 nan 8.280 nan 0.000 0.511 258 F N -0.824 119.134 119.950 0.014 0.000 2.641 258 F HA 0.055 4.583 4.527 0.002 0.000 0.298 258 F C 0.777 176.581 175.800 0.006 0.000 1.146 258 F CA 0.274 58.274 58.000 -0.000 0.000 1.464 258 F CB 0.251 39.228 39.000 -0.037 0.000 1.101 258 F HN -0.047 nan 8.300 nan 0.000 0.585 259 D N 0.293 120.467 120.400 -0.377 0.000 2.501 259 D HA 0.067 4.708 4.640 0.002 0.000 0.224 259 D C -0.588 175.632 176.300 -0.135 0.000 1.202 259 D CA 0.045 53.898 54.000 -0.246 0.000 0.829 259 D CB -0.256 40.278 40.800 -0.444 0.000 1.023 259 D HN 0.168 nan 8.370 nan 0.000 0.499 260 N N 0.862 119.514 118.700 -0.080 0.000 2.706 260 N HA 0.219 4.960 4.740 0.002 0.000 0.240 260 N C -2.092 173.401 175.510 -0.028 0.000 1.039 260 N CA -1.873 51.146 53.050 -0.050 0.000 0.888 260 N CB 1.931 40.395 38.487 -0.039 0.000 1.128 260 N HN -0.205 nan 8.380 nan 0.000 0.512 261 P HA -0.132 nan 4.420 nan 0.000 0.215 261 P C 1.289 178.576 177.300 -0.021 0.000 1.153 261 P CA 1.357 64.449 63.100 -0.014 0.000 0.853 261 P CB 0.266 31.958 31.700 -0.012 0.000 0.788 262 S N -0.642 115.039 115.700 -0.032 0.000 2.383 262 S HA -0.151 4.320 4.470 0.002 0.000 0.227 262 S C 2.026 176.596 174.600 -0.049 0.000 1.026 262 S CA 1.253 59.431 58.200 -0.037 0.000 0.981 262 S CB -0.840 62.336 63.200 -0.041 0.000 0.818 262 S HN -0.030 nan 8.310 nan 0.000 0.472 263 K N 1.748 122.108 120.400 -0.068 0.000 2.057 263 K HA 0.154 4.475 4.320 0.002 0.000 0.206 263 K C 1.994 178.566 176.600 -0.045 0.000 1.050 263 K CA 1.278 57.509 56.287 -0.093 0.000 0.935 263 K CB -0.855 31.543 32.500 -0.169 0.000 0.715 263 K HN 0.476 nan 8.250 nan 0.000 0.439 264 L N 0.330 121.543 121.223 -0.017 0.000 2.046 264 L HA -0.173 4.168 4.340 0.002 0.000 0.208 264 L C 2.300 179.166 176.870 -0.006 0.000 1.077 264 L CA 0.839 55.682 54.840 0.004 0.000 0.747 264 L CB -0.645 41.425 42.059 0.019 0.000 0.896 264 L HN 0.236 nan 8.230 nan 0.000 0.432 265 L N 0.189 121.404 121.223 -0.013 0.000 1.989 265 L HA -0.245 4.096 4.340 0.002 0.000 0.211 265 L C 2.501 179.360 176.870 -0.018 0.000 1.071 265 L CA 1.956 56.788 54.840 -0.014 0.000 0.749 265 L CB -0.746 41.303 42.059 -0.016 0.000 0.890 265 L HN 0.306 nan 8.230 nan 0.000 0.431 266 E N -0.547 119.637 120.200 -0.027 0.000 2.058 266 E HA -0.225 4.127 4.350 0.002 0.000 0.194 266 E C 2.058 178.644 176.600 -0.024 0.000 0.997 266 E CA 2.353 58.735 56.400 -0.030 0.000 0.801 266 E CB -0.201 29.473 29.700 -0.044 0.000 0.746 266 E HN 0.542 nan 8.360 nan 0.000 0.450 267 V N -1.537 118.365 119.914 -0.021 0.000 3.041 267 V HA -0.017 4.104 4.120 0.002 0.000 0.260 267 V C 1.884 177.972 176.094 -0.011 0.000 1.105 267 V CA 1.588 63.880 62.300 -0.014 0.000 1.125 267 V CB 0.144 31.964 31.823 -0.004 0.000 0.730 267 V HN 0.071 nan 8.190 nan 0.000 0.479 268 S N 0.442 116.136 115.700 -0.009 0.000 2.527 268 S HA 0.147 4.618 4.470 0.002 0.000 0.222 268 S C 1.097 175.691 174.600 -0.011 0.000 0.985 268 S CA 0.500 58.695 58.200 -0.009 0.000 0.921 268 S CB -0.199 62.998 63.200 -0.005 0.000 0.772 268 S HN 0.653 nan 8.310 nan 0.000 0.529 269 S N 2.540 118.233 115.700 -0.012 0.000 2.523 269 S HA 0.226 4.697 4.470 0.002 0.000 0.275 269 S C 0.090 174.683 174.600 -0.012 0.000 1.281 269 S CA -0.424 57.769 58.200 -0.012 0.000 1.050 269 S CB 0.525 63.717 63.200 -0.013 0.000 0.937 269 S HN 0.355 nan 8.310 nan 0.000 0.492 270 D N 1.114 121.508 120.400 -0.011 0.000 2.705 270 D HA -0.148 4.494 4.640 0.002 0.000 0.240 270 D C 0.251 176.544 176.300 -0.012 0.000 1.137 270 D CA 0.332 54.326 54.000 -0.010 0.000 0.677 270 D CB -1.252 39.542 40.800 -0.010 0.000 1.049 270 D HN 0.591 nan 8.370 nan 0.000 0.427 271 L N -0.444 120.771 121.223 -0.013 0.000 2.446 271 L HA 0.246 4.587 4.340 0.002 0.000 0.219 271 L C 1.833 178.693 176.870 -0.017 0.000 1.116 271 L CA 0.797 55.626 54.840 -0.017 0.000 0.844 271 L CB -0.402 41.646 42.059 -0.019 0.000 0.970 271 L HN 0.583 nan 8.230 nan 0.000 0.457 272 G N 0.647 109.439 108.800 -0.013 0.000 2.660 272 G HA2 -0.292 3.669 3.960 0.002 0.000 0.215 272 G HA3 -0.292 3.669 3.960 0.002 0.000 0.215 272 G C -0.427 174.467 174.900 -0.010 0.000 1.345 272 G CA -0.442 44.652 45.100 -0.010 0.000 0.877 272 G HN 0.191 nan 8.290 nan 0.000 0.549 273 E N -0.359 119.836 120.200 -0.007 0.000 2.257 273 E HA 0.541 4.893 4.350 0.002 0.000 0.278 273 E C 0.574 177.169 176.600 -0.008 0.000 1.049 273 E CA -0.279 56.118 56.400 -0.005 0.000 0.876 273 E CB 0.570 30.269 29.700 -0.001 0.000 1.035 273 E HN 0.559 nan 8.360 nan 0.000 0.419 274 L N 3.443 124.661 121.223 -0.008 0.000 2.874 274 L HA 0.387 4.729 4.340 0.002 0.000 0.229 274 L C 0.668 177.536 176.870 -0.003 0.000 1.200 274 L CA -0.582 54.252 54.840 -0.010 0.000 0.976 274 L CB -0.208 41.843 42.059 -0.012 0.000 1.887 274 L HN 0.633 nan 8.230 nan 0.000 0.543 275 M N 0.000 119.599 119.600 -0.001 0.000 2.572 275 M HA 0.000 4.481 4.480 0.002 0.000 0.227 275 M CA 0.000 55.303 55.300 0.006 0.000 0.988 275 M CB 0.000 32.603 32.600 0.006 0.000 1.302 275 M HN 0.000 nan 8.290 nan 0.000 0.411