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 2aeu_1_A DATA FIRST_RESID 9 DATA SEQUENCE LRLEKARKII LEILNEKGRD ALYDLSGLSG GFLIDEKDKA LLNTYIGSSY DATA SEQUENCE FAEKVNEYGL KHLGGDENDK CVGFNRTSSA ILATILALKP KKVIHYLPEL DATA SEQUENCE PGHPSIERSC KIVNAKYFES DKVGEILNKI DKDTLVIITG STMDLKVIEL DATA SEQUENCE ENFKKVINTA KNKEAIVFVD DASGARVRLL FNQPPALKLG ADLVVTSTDK DATA SEQUENCE LMEGPRGGLL AGKKELVDKI YIEGTKFGLE AQPPLLAGIY RALKNFNLER DATA SEQUENCE IRKAFERAKN FDLSKIEKLN KELKAIDDNI NIVYERTPTG FVIKRVYKDD DATA SEQUENCE TINIKKLIEI GFNLLKNYGI ITITVAGMPG ASKSLRIDLT SRDAERIDDN DATA SEQUENCE YIIKAIVESI KMAFKS 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.877 176.870 0.012 0.000 1.165 9 L CA 0.000 54.844 54.840 0.007 0.000 0.813 9 L CB 0.000 42.061 42.059 0.004 0.000 0.961 10 R N 1.989 122.498 120.500 0.015 0.000 2.619 10 R HA 0.300 4.637 4.340 -0.005 0.000 0.268 10 R C 0.159 176.480 176.300 0.035 0.000 0.990 10 R CA 0.422 56.535 56.100 0.022 0.000 1.092 10 R CB 0.377 30.690 30.300 0.021 0.000 0.935 10 R HN 0.483 nan 8.270 nan 0.000 0.415 11 L N 2.916 124.167 121.223 0.047 0.000 2.869 11 L HA -0.124 4.213 4.340 -0.005 0.000 0.656 11 L C -0.112 176.799 176.870 0.067 0.000 1.328 11 L CA 0.156 55.043 54.840 0.079 0.000 1.185 11 L CB -0.332 41.792 42.059 0.108 0.000 1.974 11 L HN 0.911 nan 8.230 nan 0.000 0.851 12 E N 0.150 120.383 120.200 0.054 0.000 2.489 12 E HA -0.055 4.292 4.350 -0.005 0.000 0.193 12 E C 1.583 178.223 176.600 0.066 0.000 1.057 12 E CA 0.216 56.643 56.400 0.044 0.000 0.866 12 E CB 0.395 30.111 29.700 0.026 0.000 0.916 12 E HN 0.593 nan 8.360 nan 0.000 0.500 13 K N 1.131 121.595 120.400 0.107 0.000 2.097 13 K HA -0.071 4.246 4.320 -0.005 0.000 0.205 13 K C 1.971 178.711 176.600 0.234 0.000 1.050 13 K CA 1.019 57.397 56.287 0.152 0.000 0.938 13 K CB 0.087 32.676 32.500 0.149 0.000 0.718 13 K HN 0.034 nan 8.250 nan 0.000 0.442 14 A N 1.884 124.829 122.820 0.207 0.000 1.898 14 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 14 A C 2.159 179.769 177.584 0.043 0.000 1.181 14 A CA 1.355 53.438 52.037 0.075 0.000 0.620 14 A CB -0.604 18.359 19.000 -0.062 0.000 0.819 14 A HN 0.381 nan 8.150 nan 0.000 0.442 15 R N 0.078 120.600 120.500 0.037 0.000 2.083 15 R HA -0.214 4.123 4.340 -0.005 0.000 0.237 15 R C 2.200 178.516 176.300 0.027 0.000 1.137 15 R CA 2.128 58.240 56.100 0.021 0.000 0.951 15 R CB -0.344 29.965 30.300 0.016 0.000 0.851 15 R HN 0.525 nan 8.270 nan 0.000 0.434 16 K N 0.570 120.996 120.400 0.044 0.000 2.009 16 K HA -0.163 4.153 4.320 -0.005 0.000 0.210 16 K C 2.189 178.812 176.600 0.039 0.000 1.049 16 K CA 1.944 58.254 56.287 0.038 0.000 0.929 16 K CB -0.292 32.234 32.500 0.043 0.000 0.714 16 K HN 0.345 nan 8.250 nan 0.000 0.440 17 I N 0.476 121.084 120.570 0.063 0.000 2.353 17 I HA -0.196 3.971 4.170 -0.005 0.000 0.248 17 I C 1.809 177.945 176.117 0.031 0.000 1.119 17 I CA 1.122 62.458 61.300 0.059 0.000 1.417 17 I CB -0.013 38.053 38.000 0.109 0.000 1.078 17 I HN 0.253 nan 8.210 nan 0.000 0.421 18 I N 1.104 121.686 120.570 0.020 0.000 2.163 18 I HA -0.346 3.821 4.170 -0.005 0.000 0.243 18 I C 2.490 178.604 176.117 -0.006 0.000 1.085 18 I CA 1.545 62.844 61.300 -0.002 0.000 1.347 18 I CB -0.368 37.625 38.000 -0.011 0.000 1.044 18 I HN 0.264 nan 8.210 nan 0.000 0.408 19 L N 0.146 121.369 121.223 0.001 0.000 2.083 19 L HA -0.210 4.127 4.340 -0.005 0.000 0.209 19 L C 2.470 179.339 176.870 -0.002 0.000 1.083 19 L CA 1.382 56.221 54.840 -0.002 0.000 0.752 19 L CB -0.568 41.492 42.059 0.001 0.000 0.899 19 L HN 0.272 nan 8.230 nan 0.000 0.433 20 E N 0.346 120.548 120.200 0.004 0.000 2.051 20 E HA -0.212 4.135 4.350 -0.005 0.000 0.192 20 E C 2.279 178.877 176.600 -0.003 0.000 0.991 20 E CA 1.240 57.642 56.400 0.003 0.000 0.799 20 E CB -0.083 29.623 29.700 0.009 0.000 0.748 20 E HN 0.440 nan 8.360 nan 0.000 0.449 21 I N 1.009 121.576 120.570 -0.004 0.000 2.179 21 I HA -0.306 3.861 4.170 -0.005 0.000 0.242 21 I C 2.391 178.494 176.117 -0.023 0.000 1.088 21 I CA 1.032 62.324 61.300 -0.013 0.000 1.357 21 I CB -0.286 37.703 38.000 -0.018 0.000 1.051 21 I HN 0.135 nan 8.210 nan 0.000 0.409 22 L N 0.423 121.631 121.223 -0.026 0.000 2.013 22 L HA -0.283 4.054 4.340 -0.005 0.000 0.212 22 L C 2.217 179.075 176.870 -0.019 0.000 1.073 22 L CA 1.851 56.674 54.840 -0.028 0.000 0.753 22 L CB -0.725 41.319 42.059 -0.024 0.000 0.890 22 L HN 0.324 nan 8.230 nan 0.000 0.432 23 N N -0.469 118.223 118.700 -0.013 0.000 2.142 23 N HA -0.159 4.578 4.740 -0.005 0.000 0.186 23 N C 1.769 177.274 175.510 -0.009 0.000 1.023 23 N CA 1.126 54.171 53.050 -0.009 0.000 0.852 23 N CB 0.035 38.519 38.487 -0.006 0.000 0.998 23 N HN 0.315 nan 8.380 nan 0.000 0.424 24 E N -0.197 119.998 120.200 -0.009 0.000 2.112 24 E HA 0.013 4.360 4.350 -0.005 0.000 0.190 24 E C 1.352 177.948 176.600 -0.008 0.000 0.979 24 E CA 0.891 57.287 56.400 -0.007 0.000 0.814 24 E CB 0.279 29.976 29.700 -0.005 0.000 0.762 24 E HN 0.288 nan 8.360 nan 0.000 0.460 25 K N -1.369 119.024 120.400 -0.012 0.000 2.363 25 K HA 0.327 4.644 4.320 -0.005 0.000 0.215 25 K C 0.492 177.079 176.600 -0.022 0.000 1.179 25 K CA 0.458 56.737 56.287 -0.014 0.000 0.856 25 K CB 1.478 33.970 32.500 -0.013 0.000 1.371 25 K HN 0.125 nan 8.250 nan 0.000 0.455 26 G N 0.446 109.226 108.800 -0.034 0.000 2.353 26 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.424 26 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.424 26 G C -0.536 174.322 174.900 -0.070 0.000 1.320 26 G CA -0.301 44.774 45.100 -0.042 0.000 0.995 26 G HN 0.096 nan 8.290 nan 0.000 0.580 27 R N -0.406 120.053 120.500 -0.068 0.000 2.127 27 R HA -0.090 4.246 4.340 -0.005 0.000 0.238 27 R C 1.575 177.786 176.300 -0.147 0.000 1.134 27 R CA 2.136 58.181 56.100 -0.092 0.000 0.975 27 R CB -0.263 30.001 30.300 -0.059 0.000 0.865 27 R HN 0.471 nan 8.270 nan 0.000 0.447 28 D N -0.174 120.152 120.400 -0.123 0.000 2.350 28 D HA -0.062 4.574 4.640 -0.005 0.000 0.216 28 D C 0.986 177.117 176.300 -0.281 0.000 0.968 28 D CA 1.009 54.920 54.000 -0.148 0.000 0.894 28 D CB 0.203 40.968 40.800 -0.058 0.000 0.909 28 D HN 0.366 nan 8.370 nan 0.000 0.520 29 A N -0.340 122.315 122.820 -0.276 0.000 2.275 29 A HA 0.216 4.532 4.320 -0.005 0.000 0.212 29 A C 0.601 177.852 177.584 -0.555 0.000 1.201 29 A CA -0.048 51.802 52.037 -0.312 0.000 0.843 29 A CB -0.011 18.930 19.000 -0.098 0.000 0.873 29 A HN 0.127 nan 8.150 nan 0.000 0.492 30 L N -0.024 120.807 121.223 -0.653 0.000 2.322 30 L HA 0.500 4.837 4.340 -0.005 0.000 0.281 30 L C -1.408 175.037 176.870 -0.707 0.000 1.014 30 L CA -0.801 53.733 54.840 -0.509 0.000 0.815 30 L CB 1.463 43.387 42.059 -0.224 0.000 1.247 30 L HN 0.321 nan 8.230 nan 0.000 0.421 31 Y N 0.937 121.254 120.300 0.028 0.000 2.349 31 Y HA 0.238 4.785 4.550 -0.004 0.000 0.324 31 Y C -0.311 175.593 175.900 0.007 0.000 1.005 31 Y CA -1.007 57.103 58.100 0.017 0.000 1.240 31 Y CB 1.359 39.842 38.460 0.039 0.000 1.117 31 Y HN 0.428 nan 8.280 nan 0.000 0.463 32 D N 3.945 124.403 120.400 0.096 0.000 2.411 32 D HA 0.151 4.788 4.640 -0.005 0.000 0.225 32 D C -0.137 176.183 176.300 0.033 0.000 1.156 32 D CA -0.050 53.976 54.000 0.043 0.000 0.874 32 D CB 1.178 41.984 40.800 0.010 0.000 1.034 32 D HN 0.469 nan 8.370 nan 0.000 0.502 33 L N 3.224 124.456 121.223 0.015 0.000 2.628 33 L HA 0.035 4.372 4.340 -0.005 0.000 0.229 33 L C 2.295 179.117 176.870 -0.080 0.000 1.137 33 L CA 0.307 55.124 54.840 -0.039 0.000 0.909 33 L CB -0.656 41.366 42.059 -0.062 0.000 1.137 33 L HN 0.380 nan 8.230 nan 0.000 0.470 34 S N -1.408 114.257 115.700 -0.059 0.000 2.447 34 S HA 0.052 4.518 4.470 -0.005 0.000 0.233 34 S C 1.847 176.409 174.600 -0.064 0.000 1.006 34 S CA 0.868 59.028 58.200 -0.067 0.000 0.957 34 S CB -0.127 63.043 63.200 -0.050 0.000 0.773 34 S HN 0.502 nan 8.310 nan 0.000 0.507 35 G N 1.577 110.345 108.800 -0.053 0.000 2.299 35 G HA2 -0.292 3.664 3.960 -0.005 0.000 0.237 35 G HA3 -0.292 3.664 3.960 -0.005 0.000 0.237 35 G C 0.484 175.373 174.900 -0.019 0.000 1.027 35 G CA 0.192 45.266 45.100 -0.043 0.000 0.619 35 G HN 1.220 nan 8.290 nan 0.000 0.513 36 L N 0.033 121.246 121.223 -0.017 0.000 2.862 36 L HA 0.806 5.143 4.340 -0.005 0.000 0.240 36 L C 0.414 177.283 176.870 -0.001 0.000 1.283 36 L CA 0.325 55.162 54.840 -0.005 0.000 1.117 36 L CB 0.533 42.588 42.059 -0.007 0.000 1.444 36 L HN 0.179 nan 8.230 nan 0.000 0.456 37 S N 0.145 115.846 115.700 0.001 0.000 2.449 37 S HA 0.750 5.216 4.470 -0.005 0.000 0.310 37 S C 0.471 175.082 174.600 0.018 0.000 1.096 37 S CA -0.431 57.773 58.200 0.006 0.000 1.095 37 S CB 1.102 64.305 63.200 0.004 0.000 1.007 37 S HN 0.575 nan 8.310 nan 0.000 0.474 38 G N 2.455 111.267 108.800 0.021 0.000 2.406 38 G HA2 0.476 4.433 3.960 -0.005 0.000 0.251 38 G HA3 0.476 4.433 3.960 -0.005 0.000 0.251 38 G C 0.251 175.187 174.900 0.059 0.000 1.271 38 G CA -0.434 44.688 45.100 0.037 0.000 0.859 38 G HN 0.886 nan 8.290 nan 0.000 0.540 39 G N 0.723 109.567 108.800 0.074 0.000 2.655 39 G HA2 0.440 4.397 3.960 -0.005 0.000 0.334 39 G HA3 0.440 4.397 3.960 -0.005 0.000 0.334 39 G C -0.988 173.988 174.900 0.127 0.000 1.099 39 G CA -0.561 44.585 45.100 0.076 0.000 1.075 39 G HN 0.447 nan 8.290 nan 0.000 0.463 40 F N 4.217 124.146 119.950 -0.034 0.000 2.303 40 F HA 0.451 4.975 4.527 -0.005 0.000 0.368 40 F C -0.211 175.561 175.800 -0.046 0.000 1.105 40 F CA -1.479 56.496 58.000 -0.043 0.000 1.153 40 F CB 1.374 40.351 39.000 -0.039 0.000 1.362 40 F HN 0.180 nan 8.300 nan 0.000 0.511 41 L N 7.913 128.932 121.223 -0.341 0.000 3.096 41 L HA 0.339 4.675 4.340 -0.005 0.000 0.247 41 L C 0.115 176.777 176.870 -0.346 0.000 1.321 41 L CA -0.300 54.380 54.840 -0.268 0.000 1.044 41 L CB -0.680 41.274 42.059 -0.175 0.000 1.434 41 L HN 0.441 nan 8.230 nan 0.000 0.533 42 I N -2.542 117.728 120.570 -0.499 0.000 2.713 42 I HA 0.574 4.741 4.170 -0.005 0.000 0.300 42 I C 0.114 176.130 176.117 -0.168 0.000 1.009 42 I CA -0.613 60.467 61.300 -0.366 0.000 1.305 42 I CB 1.037 38.742 38.000 -0.493 0.000 1.430 42 I HN 0.182 nan 8.210 nan 0.000 0.546 43 D N 2.609 122.964 120.400 -0.076 0.000 2.569 43 D HA 0.237 4.874 4.640 -0.005 0.000 0.266 43 D C 0.497 176.802 176.300 0.009 0.000 1.164 43 D CA -0.433 53.551 54.000 -0.026 0.000 1.071 43 D CB 0.775 41.569 40.800 -0.011 0.000 1.183 43 D HN 0.609 nan 8.370 nan 0.000 0.613 44 E N -0.515 119.693 120.200 0.014 0.000 2.106 44 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 44 E C 1.727 178.348 176.600 0.035 0.000 0.984 44 E CA 1.179 57.592 56.400 0.022 0.000 0.806 44 E CB -0.079 29.629 29.700 0.013 0.000 0.750 44 E HN 0.491 nan 8.360 nan 0.000 0.458 45 K N 0.309 120.733 120.400 0.040 0.000 2.032 45 K HA -0.179 4.138 4.320 -0.005 0.000 0.209 45 K C 1.431 178.087 176.600 0.093 0.000 1.048 45 K CA 1.678 57.989 56.287 0.041 0.000 0.927 45 K CB 0.007 32.534 32.500 0.045 0.000 0.712 45 K HN 0.092 nan 8.250 nan 0.000 0.441 46 D N 0.405 120.910 120.400 0.176 0.000 2.097 46 D HA -0.204 4.433 4.640 -0.005 0.000 0.195 46 D C 1.769 178.206 176.300 0.229 0.000 0.989 46 D CA 1.288 55.496 54.000 0.347 0.000 0.827 46 D CB -0.138 40.798 40.800 0.225 0.000 0.966 46 D HN 0.306 nan 8.370 nan 0.000 0.456 47 K N 1.117 121.581 120.400 0.107 0.000 2.063 47 K HA -0.119 4.198 4.320 -0.005 0.000 0.208 47 K C 2.066 178.715 176.600 0.082 0.000 1.048 47 K CA 1.575 57.911 56.287 0.083 0.000 0.928 47 K CB -0.140 32.394 32.500 0.057 0.000 0.713 47 K HN 0.013 nan 8.250 nan 0.000 0.442 48 A N 1.360 124.216 122.820 0.061 0.000 1.865 48 A HA -0.156 4.160 4.320 -0.005 0.000 0.217 48 A C 2.093 179.694 177.584 0.029 0.000 1.191 48 A CA 1.516 53.571 52.037 0.029 0.000 0.623 48 A CB -0.707 18.293 19.000 -0.001 0.000 0.826 48 A HN 0.331 nan 8.150 nan 0.000 0.444 49 L N -0.409 120.840 121.223 0.044 0.000 2.083 49 L HA -0.103 4.233 4.340 -0.005 0.000 0.209 49 L C 2.400 179.361 176.870 0.151 0.000 1.083 49 L CA 1.386 56.238 54.840 0.020 0.000 0.752 49 L CB -1.135 40.894 42.059 -0.051 0.000 0.899 49 L HN 0.389 nan 8.230 nan 0.000 0.433 50 L N -0.782 120.588 121.223 0.244 0.000 2.362 50 L HA -0.133 4.203 4.340 -0.005 0.000 0.219 50 L C 1.421 178.365 176.870 0.122 0.000 1.134 50 L CA 0.601 55.568 54.840 0.212 0.000 0.807 50 L CB -0.376 41.775 42.059 0.153 0.000 0.927 50 L HN 0.373 nan 8.230 nan 0.000 0.447 51 N N -0.808 117.943 118.700 0.085 0.000 2.314 51 N HA 0.019 4.756 4.740 -0.005 0.000 0.200 51 N C 0.380 175.918 175.510 0.047 0.000 1.135 51 N CA 0.156 53.242 53.050 0.060 0.000 0.835 51 N CB 0.689 39.203 38.487 0.045 0.000 0.989 51 N HN 0.134 nan 8.380 nan 0.000 0.478 52 T N -0.746 113.831 114.554 0.038 0.000 2.924 52 T HA 0.193 4.539 4.350 -0.005 0.000 0.291 52 T C 1.058 175.782 174.700 0.040 0.000 1.045 52 T CA -0.703 61.400 62.100 0.004 0.000 1.015 52 T CB 1.044 69.850 68.868 -0.104 0.000 1.103 52 T HN 0.192 nan 8.240 nan 0.000 0.496 53 Y N 3.508 123.822 120.300 0.022 0.000 2.274 53 Y HA 0.024 4.571 4.550 -0.005 0.000 0.290 53 Y C 1.691 177.608 175.900 0.029 0.000 1.145 53 Y CA 1.721 59.837 58.100 0.028 0.000 1.203 53 Y CB -1.058 37.413 38.460 0.018 0.000 0.984 53 Y HN 0.554 nan 8.280 nan 0.000 0.533 54 I N -0.004 120.301 120.570 -0.441 0.000 3.176 54 I HA 0.204 4.371 4.170 -0.005 0.000 0.275 54 I C 2.090 178.152 176.117 -0.093 0.000 1.298 54 I CA 1.117 62.236 61.300 -0.302 0.000 1.445 54 I CB -0.846 36.899 38.000 -0.425 0.000 1.075 54 I HN 0.180 nan 8.210 nan 0.000 0.482 55 G N 1.257 110.051 108.800 -0.009 0.000 2.422 55 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.218 55 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.218 55 G C 1.720 176.767 174.900 0.245 0.000 1.146 55 G CA 1.037 46.214 45.100 0.129 0.000 0.769 55 G HN 0.605 nan 8.290 nan 0.000 0.547 56 S N 1.540 117.355 115.700 0.192 0.000 2.348 56 S HA -0.198 4.268 4.470 -0.005 0.000 0.221 56 S C 2.576 177.256 174.600 0.133 0.000 1.033 56 S CA 2.117 60.427 58.200 0.184 0.000 1.010 56 S CB -0.851 62.439 63.200 0.151 0.000 0.891 56 S HN 0.623 nan 8.310 nan 0.000 0.442 57 S N 0.751 116.505 115.700 0.091 0.000 2.368 57 S HA -0.137 4.330 4.470 -0.005 0.000 0.224 57 S C 1.806 176.400 174.600 -0.011 0.000 1.029 57 S CA 0.934 59.157 58.200 0.039 0.000 0.988 57 S CB -1.179 62.046 63.200 0.042 0.000 0.838 57 S HN 0.594 nan 8.310 nan 0.000 0.462 58 Y N 1.926 122.120 120.300 -0.178 0.000 2.097 58 Y HA -0.102 4.445 4.550 -0.006 0.000 0.282 58 Y C 1.829 177.487 175.900 -0.402 0.000 1.152 58 Y CA 1.645 59.529 58.100 -0.360 0.000 1.136 58 Y CB -0.720 37.393 38.460 -0.578 0.000 0.975 58 Y HN 0.252 nan 8.280 nan 0.000 0.498 59 F N -0.261 119.626 119.950 -0.105 0.000 2.259 59 F HA 0.005 4.528 4.527 -0.006 0.000 0.298 59 F C 2.548 178.237 175.800 -0.185 0.000 1.088 59 F CA 0.928 58.796 58.000 -0.220 0.000 1.358 59 F CB -1.185 37.804 39.000 -0.019 0.000 1.040 59 F HN 0.147 nan 8.300 nan 0.000 0.505 60 A N -0.176 122.664 122.820 0.034 0.000 1.933 60 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 60 A C 2.323 179.851 177.584 -0.095 0.000 1.175 60 A CA 1.832 53.852 52.037 -0.027 0.000 0.628 60 A CB -0.675 18.303 19.000 -0.037 0.000 0.814 60 A HN 0.352 nan 8.150 nan 0.000 0.444 61 E N 0.131 120.237 120.200 -0.157 0.000 2.072 61 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 61 E C 1.586 178.071 176.600 -0.192 0.000 0.985 61 E CA 1.138 57.433 56.400 -0.174 0.000 0.801 61 E CB -0.178 29.410 29.700 -0.188 0.000 0.750 61 E HN 0.366 nan 8.360 nan 0.000 0.452 62 K N 0.545 120.744 120.400 -0.334 0.000 2.097 62 K HA -0.045 4.272 4.320 -0.005 0.000 0.205 62 K C 2.309 178.947 176.600 0.062 0.000 1.050 62 K CA 0.704 56.830 56.287 -0.270 0.000 0.938 62 K CB -0.609 31.353 32.500 -0.898 0.000 0.718 62 K HN 0.083 nan 8.250 nan 0.000 0.442 63 V N 2.593 122.523 119.914 0.027 0.000 2.343 63 V HA -0.248 3.869 4.120 -0.005 0.000 0.247 63 V C 2.405 178.552 176.094 0.088 0.000 1.051 63 V CA 1.742 64.107 62.300 0.109 0.000 1.036 63 V CB -0.571 31.302 31.823 0.084 0.000 0.654 63 V HN 0.468 nan 8.190 nan 0.000 0.451 64 N N 0.010 118.721 118.700 0.019 0.000 2.069 64 N HA -0.277 4.459 4.740 -0.005 0.000 0.191 64 N C 2.036 177.557 175.510 0.017 0.000 1.031 64 N CA 2.146 55.196 53.050 -0.000 0.000 0.852 64 N CB -0.011 38.448 38.487 -0.047 0.000 1.018 64 N HN 0.697 nan 8.380 nan 0.000 0.423 65 E N -0.660 119.547 120.200 0.011 0.000 2.017 65 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 65 E C 1.682 178.261 176.600 -0.034 0.000 0.997 65 E CA 1.209 57.583 56.400 -0.044 0.000 0.804 65 E CB -0.189 29.452 29.700 -0.098 0.000 0.757 65 E HN 0.488 nan 8.360 nan 0.000 0.448 66 Y N -0.219 120.116 120.300 0.058 0.000 2.395 66 Y HA 0.065 4.611 4.550 -0.007 0.000 0.293 66 Y C 2.299 178.254 175.900 0.092 0.000 1.123 66 Y CA 0.884 59.041 58.100 0.094 0.000 1.227 66 Y CB -0.197 38.347 38.460 0.139 0.000 1.012 66 Y HN 0.201 nan 8.280 nan 0.000 0.552 67 G N -0.051 108.878 108.800 0.216 0.000 2.404 67 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.215 67 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.215 67 G C 1.625 176.597 174.900 0.121 0.000 1.174 67 G CA 0.746 45.941 45.100 0.158 0.000 0.780 67 G HN 0.309 nan 8.290 nan 0.000 0.537 68 L N 0.168 121.433 121.223 0.070 0.000 2.042 68 L HA -0.093 4.244 4.340 -0.005 0.000 0.210 68 L C 2.852 179.740 176.870 0.030 0.000 1.076 68 L CA 1.565 56.423 54.840 0.031 0.000 0.749 68 L CB -0.308 41.753 42.059 0.002 0.000 0.893 68 L HN 0.206 nan 8.230 nan 0.000 0.432 69 K N -0.548 119.876 120.400 0.041 0.000 2.057 69 K HA -0.276 4.041 4.320 -0.005 0.000 0.207 69 K C 2.227 178.885 176.600 0.095 0.000 1.049 69 K CA 1.787 58.100 56.287 0.043 0.000 0.931 69 K CB -0.137 32.377 32.500 0.022 0.000 0.714 69 K HN 0.277 nan 8.250 nan 0.000 0.440 70 H N 0.361 119.459 119.070 0.046 0.000 2.387 70 H HA -0.026 4.526 4.556 -0.006 0.000 0.299 70 H C 1.467 176.790 175.328 -0.009 0.000 1.090 70 H CA 1.638 57.700 56.048 0.024 0.000 1.332 70 H CB 0.064 29.808 29.762 -0.030 0.000 1.386 70 H HN 0.147 nan 8.280 nan 0.000 0.516 71 L N -0.896 120.279 121.223 -0.080 0.000 2.607 71 L HA 0.243 4.579 4.340 -0.005 0.000 0.228 71 L C 1.219 178.031 176.870 -0.097 0.000 1.123 71 L CA 0.305 55.065 54.840 -0.134 0.000 0.890 71 L CB 0.284 42.315 42.059 -0.047 0.000 1.103 71 L HN 0.542 nan 8.230 nan 0.000 0.468 72 G N 0.943 109.702 108.800 -0.068 0.000 2.273 72 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.280 72 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.280 72 G C 0.518 175.395 174.900 -0.040 0.000 1.047 72 G CA 0.090 45.160 45.100 -0.051 0.000 0.869 72 G HN 0.493 nan 8.290 nan 0.000 0.502 73 G N -0.388 108.395 108.800 -0.028 0.000 2.537 73 G HA2 0.605 4.562 3.960 -0.005 0.000 0.273 73 G HA3 0.605 4.562 3.960 -0.005 0.000 0.273 73 G C 0.213 175.102 174.900 -0.019 0.000 1.189 73 G CA 0.380 45.467 45.100 -0.021 0.000 0.881 73 G HN 0.708 nan 8.290 nan 0.000 0.535 74 D N -1.819 118.571 120.400 -0.016 0.000 2.588 74 D HA 0.198 4.834 4.640 -0.005 0.000 0.268 74 D C 1.364 177.655 176.300 -0.014 0.000 1.176 74 D CA -0.510 53.481 54.000 -0.015 0.000 1.080 74 D CB 0.453 41.245 40.800 -0.013 0.000 1.186 74 D HN 0.365 nan 8.370 nan 0.000 0.619 75 E N 0.094 120.285 120.200 -0.014 0.000 2.333 75 E HA -0.216 4.130 4.350 -0.005 0.000 0.198 75 E C 0.193 176.787 176.600 -0.010 0.000 1.007 75 E CA 1.027 57.419 56.400 -0.014 0.000 0.845 75 E CB -0.959 28.732 29.700 -0.013 0.000 0.766 75 E HN 0.609 nan 8.360 nan 0.000 0.507 76 N N 0.681 119.377 118.700 -0.006 0.000 2.322 76 N HA 0.031 4.768 4.740 -0.005 0.000 0.194 76 N C -0.538 174.973 175.510 0.001 0.000 1.126 76 N CA -0.106 52.943 53.050 -0.001 0.000 0.845 76 N CB 0.344 38.832 38.487 0.002 0.000 0.976 76 N HN 0.061 nan 8.380 nan 0.000 0.475 77 D N 0.475 120.873 120.400 -0.003 0.000 2.340 77 D HA 0.321 4.958 4.640 -0.005 0.000 0.243 77 D C -0.392 175.905 176.300 -0.004 0.000 0.988 77 D CA -0.252 53.749 54.000 0.001 0.000 0.959 77 D CB 1.884 42.682 40.800 -0.002 0.000 1.226 77 D HN -0.113 nan 8.370 nan 0.000 0.509 78 K N -0.176 120.224 120.400 0.002 0.000 2.435 78 K HA 0.618 4.934 4.320 -0.005 0.000 0.251 78 K C -1.739 174.865 176.600 0.005 0.000 0.954 78 K CA -0.674 55.608 56.287 -0.009 0.000 0.820 78 K CB 2.194 34.681 32.500 -0.020 0.000 1.292 78 K HN 0.483 nan 8.250 nan 0.000 0.436 79 C N 3.935 123.235 119.300 -0.001 0.000 2.396 79 C HA 0.776 5.233 4.460 -0.005 0.000 0.321 79 C C -0.977 174.015 174.990 0.003 0.000 1.233 79 C CA -0.297 58.737 59.018 0.027 0.000 1.440 79 C CB 0.183 27.948 27.740 0.042 0.000 2.110 79 C HN 0.562 nan 8.230 nan 0.000 0.473 80 V N 3.583 123.523 119.914 0.044 0.000 3.001 80 V HA 0.996 5.113 4.120 -0.005 0.000 0.314 80 V C 0.148 176.310 176.094 0.114 0.000 1.099 80 V CA -0.117 62.174 62.300 -0.015 0.000 0.989 80 V CB 1.531 33.247 31.823 -0.178 0.000 1.040 80 V HN 1.201 nan 8.190 nan 0.000 0.434 81 G N 1.488 110.322 108.800 0.056 0.000 2.332 81 G HA2 0.671 4.628 3.960 -0.005 0.000 0.310 81 G HA3 0.671 4.628 3.960 -0.005 0.000 0.310 81 G C -1.396 173.505 174.900 0.000 0.000 1.123 81 G CA -0.402 44.762 45.100 0.106 0.000 0.873 81 G HN 0.560 nan 8.290 nan 0.000 0.460 82 F N 0.223 120.259 119.950 0.143 0.000 2.556 82 F HA 0.370 4.894 4.527 -0.006 0.000 0.327 82 F C 1.576 177.425 175.800 0.082 0.000 1.059 82 F CA -0.852 57.219 58.000 0.118 0.000 0.953 82 F CB 2.177 41.244 39.000 0.112 0.000 1.227 82 F HN 0.530 nan 8.300 nan 0.000 0.478 83 N N 0.176 119.027 118.700 0.253 0.000 2.166 83 N HA -0.092 4.644 4.740 -0.005 0.000 0.186 83 N C 0.065 175.655 175.510 0.133 0.000 1.019 83 N CA 1.009 54.147 53.050 0.147 0.000 0.856 83 N CB 0.229 38.783 38.487 0.112 0.000 0.993 83 N HN 0.326 nan 8.380 nan 0.000 0.426 84 R N -1.508 119.087 120.500 0.159 0.000 2.734 84 R HA 0.095 4.432 4.340 -0.005 0.000 0.271 84 R C 0.937 177.297 176.300 0.100 0.000 1.021 84 R CA -0.224 55.937 56.100 0.102 0.000 0.893 84 R CB 0.518 30.856 30.300 0.062 0.000 1.244 84 R HN 0.098 nan 8.270 nan 0.000 0.464 85 T N -2.036 112.551 114.554 0.055 0.000 2.746 85 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 85 T C 1.748 176.444 174.700 -0.007 0.000 1.039 85 T CA 2.075 64.193 62.100 0.029 0.000 1.142 85 T CB -0.270 68.604 68.868 0.010 0.000 0.866 85 T HN 0.603 nan 8.240 nan 0.000 0.444 86 S N 2.130 117.823 115.700 -0.012 0.000 2.374 86 S HA -0.183 4.284 4.470 -0.005 0.000 0.227 86 S C 2.294 176.864 174.600 -0.050 0.000 1.037 86 S CA 1.549 59.728 58.200 -0.033 0.000 1.024 86 S CB -1.183 62.007 63.200 -0.017 0.000 0.861 86 S HN 0.589 nan 8.310 nan 0.000 0.456 87 S N 2.773 118.469 115.700 -0.007 0.000 2.356 87 S HA 0.075 4.542 4.470 -0.005 0.000 0.223 87 S C 2.381 176.861 174.600 -0.200 0.000 1.032 87 S CA 1.061 59.275 58.200 0.023 0.000 1.005 87 S CB -0.972 62.349 63.200 0.203 0.000 0.867 87 S HN 0.818 nan 8.310 nan 0.000 0.449 88 A N 1.911 124.480 122.820 -0.420 0.000 1.933 88 A HA -0.057 4.259 4.320 -0.005 0.000 0.218 88 A C 2.027 179.359 177.584 -0.420 0.000 1.175 88 A CA 1.100 52.574 52.037 -0.939 0.000 0.628 88 A CB -0.639 18.003 19.000 -0.597 0.000 0.814 88 A HN 0.377 nan 8.150 nan 0.000 0.444 89 I N -0.534 119.908 120.570 -0.214 0.000 2.127 89 I HA -0.228 3.939 4.170 -0.005 0.000 0.241 89 I C 2.482 178.454 176.117 -0.242 0.000 1.075 89 I CA 1.519 62.676 61.300 -0.238 0.000 1.334 89 I CB -1.370 36.526 38.000 -0.174 0.000 1.040 89 I HN 0.406 nan 8.210 nan 0.000 0.405 90 L N 1.400 122.519 121.223 -0.173 0.000 1.994 90 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 90 L C 2.601 179.416 176.870 -0.092 0.000 1.071 90 L CA 2.346 57.112 54.840 -0.123 0.000 0.745 90 L CB -0.940 41.069 42.059 -0.084 0.000 0.892 90 L HN 0.201 nan 8.230 nan 0.000 0.431 91 A N -1.502 121.265 122.820 -0.089 0.000 1.883 91 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 91 A C 2.273 179.846 177.584 -0.018 0.000 1.186 91 A CA 2.491 54.529 52.037 0.002 0.000 0.624 91 A CB -1.341 17.683 19.000 0.039 0.000 0.822 91 A HN 0.546 nan 8.150 nan 0.000 0.444 92 T N 0.278 114.768 114.554 -0.107 0.000 2.684 92 T HA -0.127 4.219 4.350 -0.005 0.000 0.267 92 T C 1.804 176.452 174.700 -0.087 0.000 1.036 92 T CA 1.672 63.725 62.100 -0.078 0.000 1.148 92 T CB -0.415 68.356 68.868 -0.162 0.000 0.863 92 T HN 0.431 nan 8.240 nan 0.000 0.436 93 I N 0.537 121.025 120.570 -0.137 0.000 2.252 93 I HA -0.089 4.078 4.170 -0.005 0.000 0.245 93 I C 2.224 178.315 176.117 -0.043 0.000 1.102 93 I CA 0.991 62.228 61.300 -0.105 0.000 1.385 93 I CB -0.350 37.568 38.000 -0.137 0.000 1.064 93 I HN 0.187 nan 8.210 nan 0.000 0.414 94 L N 0.413 121.622 121.223 -0.024 0.000 2.083 94 L HA -0.211 4.126 4.340 -0.005 0.000 0.209 94 L C 2.758 179.656 176.870 0.046 0.000 1.083 94 L CA 1.370 56.223 54.840 0.022 0.000 0.752 94 L CB -0.652 41.447 42.059 0.065 0.000 0.899 94 L HN 0.261 nan 8.230 nan 0.000 0.433 95 A N -0.266 122.583 122.820 0.049 0.000 1.898 95 A HA -0.028 4.288 4.320 -0.005 0.000 0.214 95 A C 2.145 179.756 177.584 0.046 0.000 1.183 95 A CA 0.922 52.996 52.037 0.062 0.000 0.622 95 A CB -0.398 18.652 19.000 0.083 0.000 0.824 95 A HN 0.338 nan 8.150 nan 0.000 0.444 96 L N -1.355 119.886 121.223 0.030 0.000 2.341 96 L HA 0.031 4.367 4.340 -0.005 0.000 0.214 96 L C 0.146 177.027 176.870 0.018 0.000 1.115 96 L CA 0.365 55.220 54.840 0.026 0.000 0.820 96 L CB -0.347 41.724 42.059 0.020 0.000 0.944 96 L HN 0.324 nan 8.230 nan 0.000 0.452 97 K N 0.335 120.741 120.400 0.010 0.000 3.490 97 K HA -0.154 4.163 4.320 -0.005 0.000 0.273 97 K C -2.158 174.447 176.600 0.008 0.000 0.916 97 K CA -0.222 56.070 56.287 0.008 0.000 0.718 97 K CB -1.534 30.976 32.500 0.017 0.000 1.477 97 K HN 0.307 nan 8.250 nan 0.000 0.452 98 P HA 0.014 nan 4.420 nan 0.000 0.275 98 P C 0.230 177.537 177.300 0.012 0.000 1.228 98 P CA -0.169 62.937 63.100 0.008 0.000 0.786 98 P CB 0.928 32.631 31.700 0.004 0.000 0.927 99 K N 0.732 121.141 120.400 0.015 0.000 2.155 99 K HA -0.033 4.284 4.320 -0.005 0.000 0.203 99 K C 1.005 177.619 176.600 0.024 0.000 1.052 99 K CA 1.196 57.493 56.287 0.017 0.000 0.948 99 K CB 0.112 32.619 32.500 0.013 0.000 0.728 99 K HN 0.406 nan 8.250 nan 0.000 0.448 100 K N 0.383 120.800 120.400 0.027 0.000 2.502 100 K HA 0.296 4.613 4.320 -0.005 0.000 0.257 100 K C -1.761 174.866 176.600 0.046 0.000 0.938 100 K CA -0.536 55.776 56.287 0.041 0.000 0.819 100 K CB 2.422 34.938 32.500 0.026 0.000 1.333 100 K HN -0.272 nan 8.250 nan 0.000 0.434 101 V N 4.756 124.714 119.914 0.073 0.000 2.487 101 V HA 0.464 4.581 4.120 -0.005 0.000 0.298 101 V C -0.623 175.494 176.094 0.039 0.000 1.028 101 V CA -0.908 61.435 62.300 0.072 0.000 0.860 101 V CB 1.537 33.432 31.823 0.120 0.000 0.991 101 V HN 0.624 nan 8.190 nan 0.000 0.427 102 I N 4.535 125.133 120.570 0.047 0.000 2.339 102 I HA 0.397 4.564 4.170 -0.005 0.000 0.290 102 I C -0.499 175.680 176.117 0.104 0.000 0.994 102 I CA -0.413 60.927 61.300 0.067 0.000 1.191 102 I CB 1.189 39.242 38.000 0.089 0.000 1.343 102 I HN 0.663 nan 8.210 nan 0.000 0.458 103 H N 7.472 126.476 119.070 -0.110 0.000 2.685 103 H HA 0.312 4.864 4.556 -0.006 0.000 0.307 103 H C -1.521 173.814 175.328 0.011 0.000 1.017 103 H CA -0.539 55.483 56.048 -0.042 0.000 1.237 103 H CB 0.580 30.314 29.762 -0.048 0.000 1.409 103 H HN 0.380 nan 8.280 nan 0.000 0.488 104 Y N 7.376 127.648 120.300 -0.047 0.000 2.326 104 Y HA 0.443 4.990 4.550 -0.005 0.000 0.337 104 Y C -1.119 174.618 175.900 -0.271 0.000 1.023 104 Y CA -1.241 56.755 58.100 -0.175 0.000 1.143 104 Y CB 0.164 38.558 38.460 -0.109 0.000 1.183 104 Y HN 0.684 nan 8.280 nan 0.000 0.485 105 L N 5.076 126.018 121.223 -0.469 0.000 2.469 105 L HA 0.656 4.992 4.340 -0.005 0.000 0.256 105 L C -2.712 173.897 176.870 -0.434 0.000 1.006 105 L CA -2.405 52.140 54.840 -0.491 0.000 0.832 105 L CB 2.372 44.145 42.059 -0.477 0.000 1.421 105 L HN 0.165 nan 8.230 nan 0.000 0.410 106 P HA -0.038 nan 4.420 nan 0.000 0.221 106 P C -0.502 176.706 177.300 -0.154 0.000 1.150 106 P CA 1.154 64.106 63.100 -0.247 0.000 0.800 106 P CB 0.312 31.901 31.700 -0.186 0.000 0.787 107 E N -1.160 118.961 120.200 -0.131 0.000 2.352 107 E HA 0.308 4.655 4.350 -0.005 0.000 0.280 107 E C -1.260 175.285 176.600 -0.092 0.000 0.930 107 E CA -0.677 55.669 56.400 -0.090 0.000 0.765 107 E CB 1.039 30.701 29.700 -0.063 0.000 1.219 107 E HN -0.174 nan 8.360 nan 0.000 0.434 108 L N 3.977 125.152 121.223 -0.080 0.000 2.375 108 L HA 0.518 4.855 4.340 -0.005 0.000 0.271 108 L C -1.718 175.117 176.870 -0.059 0.000 1.107 108 L CA -1.593 53.201 54.840 -0.077 0.000 0.806 108 L CB 0.443 42.458 42.059 -0.075 0.000 1.146 108 L HN 0.534 nan 8.230 nan 0.000 0.447 109 P HA 0.305 nan 4.420 nan 0.000 0.283 109 P C -0.357 176.916 177.300 -0.046 0.000 1.271 109 P CA -0.423 62.648 63.100 -0.049 0.000 0.841 109 P CB 1.064 32.740 31.700 -0.039 0.000 1.122 110 G N -0.261 108.542 108.800 0.005 0.000 2.599 110 G HA2 0.158 4.115 3.960 -0.005 0.000 0.264 110 G HA3 0.158 4.115 3.960 -0.005 0.000 0.264 110 G C -0.116 174.813 174.900 0.048 0.000 1.200 110 G CA -0.441 44.714 45.100 0.091 0.000 0.896 110 G HN 0.555 nan 8.290 nan 0.000 0.536 111 H N 0.679 119.803 119.070 0.089 0.000 2.897 111 H HA 0.025 4.578 4.556 -0.006 0.000 0.347 111 H C -1.060 174.276 175.328 0.014 0.000 1.068 111 H CA -0.474 55.601 56.048 0.044 0.000 1.426 111 H CB 1.806 31.595 29.762 0.045 0.000 1.410 111 H HN 0.307 nan 8.280 nan 0.000 0.597 112 P HA -0.076 nan 4.420 nan 0.000 0.241 112 P C 1.296 178.546 177.300 -0.082 0.000 1.191 112 P CA 0.512 63.586 63.100 -0.042 0.000 0.771 112 P CB 0.246 31.915 31.700 -0.051 0.000 0.929 113 S N 0.135 115.814 115.700 -0.035 0.000 2.399 113 S HA -0.134 4.333 4.470 -0.005 0.000 0.231 113 S C 1.995 176.506 174.600 -0.148 0.000 1.022 113 S CA 0.747 58.898 58.200 -0.080 0.000 0.983 113 S CB -1.428 61.738 63.200 -0.055 0.000 0.803 113 S HN 0.084 nan 8.310 nan 0.000 0.480 114 I N 2.149 122.612 120.570 -0.178 0.000 2.163 114 I HA -0.143 4.024 4.170 -0.005 0.000 0.240 114 I C 3.089 178.996 176.117 -0.348 0.000 1.081 114 I CA 1.771 62.931 61.300 -0.233 0.000 1.353 114 I CB -0.470 37.403 38.000 -0.211 0.000 1.054 114 I HN 0.357 nan 8.210 nan 0.000 0.407 115 E N 1.934 121.746 120.200 -0.646 0.000 2.118 115 E HA -0.249 4.098 4.350 -0.005 0.000 0.195 115 E C 2.260 178.637 176.600 -0.372 0.000 0.992 115 E CA 1.551 57.438 56.400 -0.855 0.000 0.804 115 E CB -0.061 29.009 29.700 -1.048 0.000 0.741 115 E HN 0.430 nan 8.360 nan 0.000 0.458 116 R N 0.041 120.385 120.500 -0.259 0.000 2.092 116 R HA -0.013 4.324 4.340 -0.005 0.000 0.231 116 R C 2.768 178.984 176.300 -0.140 0.000 1.119 116 R CA 1.478 57.480 56.100 -0.163 0.000 0.970 116 R CB -0.154 30.072 30.300 -0.124 0.000 0.864 116 R HN 0.077 nan 8.270 nan 0.000 0.440 117 S N 0.174 115.784 115.700 -0.150 0.000 2.368 117 S HA -0.152 4.315 4.470 -0.005 0.000 0.224 117 S C 2.106 176.642 174.600 -0.107 0.000 1.029 117 S CA 1.073 59.197 58.200 -0.128 0.000 0.988 117 S CB -0.228 62.887 63.200 -0.142 0.000 0.838 117 S HN 0.430 nan 8.310 nan 0.000 0.462 118 C N 1.662 120.895 119.300 -0.112 0.000 2.413 118 C HA -0.043 4.413 4.460 -0.005 0.000 0.277 118 C C 2.619 177.581 174.990 -0.046 0.000 1.265 118 C CA 0.658 59.643 59.018 -0.055 0.000 1.752 118 C CB -0.960 26.775 27.740 -0.009 0.000 1.998 118 C HN 0.567 nan 8.230 nan 0.000 0.489 119 K N 0.382 120.739 120.400 -0.071 0.000 2.097 119 K HA -0.078 4.239 4.320 -0.005 0.000 0.206 119 K C 1.719 178.289 176.600 -0.049 0.000 1.049 119 K CA 1.275 57.530 56.287 -0.054 0.000 0.933 119 K CB -0.209 32.251 32.500 -0.067 0.000 0.717 119 K HN 0.498 nan 8.250 nan 0.000 0.442 120 I N 0.626 121.158 120.570 -0.065 0.000 2.286 120 I HA -0.224 3.943 4.170 -0.005 0.000 0.248 120 I C 1.836 177.924 176.117 -0.049 0.000 1.115 120 I CA 1.080 62.341 61.300 -0.066 0.000 1.392 120 I CB -0.037 37.909 38.000 -0.090 0.000 1.065 120 I HN 0.034 nan 8.210 nan 0.000 0.418 121 V N -2.281 117.608 119.914 -0.041 0.000 3.596 121 V HA 0.233 4.350 4.120 -0.005 0.000 0.289 121 V C 0.865 176.952 176.094 -0.012 0.000 1.336 121 V CA 0.120 62.406 62.300 -0.024 0.000 1.137 121 V CB -0.857 30.953 31.823 -0.022 0.000 0.966 121 V HN 0.620 nan 8.190 nan 0.000 0.428 122 N N 0.766 119.459 118.700 -0.012 0.000 2.727 122 N HA -0.197 4.540 4.740 -0.005 0.000 0.249 122 N C -0.019 175.497 175.510 0.011 0.000 1.048 122 N CA 0.913 53.963 53.050 -0.001 0.000 0.714 122 N CB -1.257 37.229 38.487 -0.001 0.000 0.959 122 N HN 1.131 nan 8.380 nan 0.000 0.544 123 A N 0.361 123.191 122.820 0.016 0.000 2.304 123 A HA 0.519 4.836 4.320 -0.005 0.000 0.301 123 A C 0.435 178.057 177.584 0.064 0.000 1.132 123 A CA -0.527 51.531 52.037 0.033 0.000 0.819 123 A CB 0.663 19.682 19.000 0.032 0.000 1.094 123 A HN 0.327 nan 8.150 nan 0.000 0.492 124 K N 0.208 120.652 120.400 0.072 0.000 2.258 124 K HA 0.273 4.590 4.320 -0.005 0.000 0.264 124 K C -1.235 175.473 176.600 0.181 0.000 1.007 124 K CA 0.398 56.749 56.287 0.107 0.000 0.941 124 K CB 0.595 33.138 32.500 0.072 0.000 0.966 124 K HN 0.656 nan 8.250 nan 0.000 0.480 125 Y N 2.264 122.605 120.300 0.068 0.000 2.406 125 Y HA 0.453 4.999 4.550 -0.006 0.000 0.340 125 Y C -1.748 174.259 175.900 0.178 0.000 0.975 125 Y CA -1.309 56.846 58.100 0.092 0.000 1.056 125 Y CB 1.127 39.615 38.460 0.046 0.000 1.210 125 Y HN 0.541 nan 8.280 nan 0.000 0.448 126 F N 6.152 125.732 119.950 -0.616 0.000 2.569 126 F HA 0.539 5.063 4.527 -0.005 0.000 0.312 126 F C -1.501 173.889 175.800 -0.682 0.000 1.109 126 F CA -0.483 57.227 58.000 -0.484 0.000 0.919 126 F CB 1.602 40.473 39.000 -0.215 0.000 1.211 126 F HN 0.624 nan 8.300 nan 0.000 0.446 127 E N 3.389 122.792 120.200 -1.327 0.000 2.312 127 E HA 0.718 5.065 4.350 -0.005 0.000 0.267 127 E C -1.686 174.255 176.600 -1.100 0.000 0.894 127 E CA -1.064 54.757 56.400 -0.966 0.000 0.773 127 E CB 2.252 31.687 29.700 -0.441 0.000 1.241 127 E HN 0.547 nan 8.360 nan 0.000 0.432 128 S N 0.483 115.844 115.700 -0.566 0.000 2.543 128 S HA 0.196 4.662 4.470 -0.005 0.000 0.274 128 S C -1.377 173.197 174.600 -0.042 0.000 1.149 128 S CA -0.399 57.631 58.200 -0.284 0.000 0.866 128 S CB 1.263 64.399 63.200 -0.108 0.000 1.111 128 S HN 0.707 nan 8.310 nan 0.000 0.457 129 D N 1.564 121.959 120.400 -0.008 0.000 2.342 129 D HA 0.218 4.855 4.640 -0.005 0.000 0.221 129 D C -0.218 176.200 176.300 0.197 0.000 1.101 129 D CA -0.039 54.000 54.000 0.065 0.000 0.837 129 D CB 0.204 40.976 40.800 -0.047 0.000 0.938 129 D HN 0.102 nan 8.370 nan 0.000 0.508 130 K N 0.992 121.478 120.400 0.142 0.000 2.316 130 K HA 0.169 4.485 4.320 -0.005 0.000 0.267 130 K C 0.733 177.304 176.600 -0.048 0.000 1.025 130 K CA -0.616 55.717 56.287 0.076 0.000 0.896 130 K CB 2.289 34.814 32.500 0.042 0.000 1.124 130 K HN -0.097 nan 8.250 nan 0.000 0.451 131 V N 3.571 123.410 119.914 -0.125 0.000 2.380 131 V HA -0.234 3.883 4.120 -0.005 0.000 0.251 131 V C 1.924 177.879 176.094 -0.231 0.000 1.063 131 V CA 2.792 64.858 62.300 -0.390 0.000 1.055 131 V CB -0.471 31.210 31.823 -0.236 0.000 0.657 131 V HN 0.988 nan 8.190 nan 0.000 0.455 132 G N -1.146 107.588 108.800 -0.109 0.000 2.442 132 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.219 132 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.219 132 G C 1.391 176.251 174.900 -0.066 0.000 1.141 132 G CA 0.902 45.958 45.100 -0.073 0.000 0.763 132 G HN 0.628 nan 8.290 nan 0.000 0.554 133 E N -0.410 119.770 120.200 -0.032 0.000 2.427 133 E HA 0.060 4.407 4.350 -0.005 0.000 0.196 133 E C 2.120 178.728 176.600 0.014 0.000 1.028 133 E CA -0.094 56.317 56.400 0.017 0.000 0.864 133 E CB 0.126 29.932 29.700 0.176 0.000 0.813 133 E HN 0.358 nan 8.360 nan 0.000 0.514 134 I N 0.173 120.711 120.570 -0.054 0.000 2.512 134 I HA -0.133 4.034 4.170 -0.005 0.000 0.247 134 I C 2.031 178.086 176.117 -0.103 0.000 1.094 134 I CA 0.508 61.762 61.300 -0.077 0.000 1.427 134 I CB -0.669 37.157 38.000 -0.290 0.000 1.149 134 I HN 0.159 nan 8.210 nan 0.000 0.438 135 L N 2.088 123.232 121.223 -0.132 0.000 2.043 135 L HA -0.232 4.105 4.340 -0.005 0.000 0.212 135 L C 2.062 178.886 176.870 -0.076 0.000 1.075 135 L CA 1.946 56.728 54.840 -0.095 0.000 0.752 135 L CB -1.551 40.454 42.059 -0.090 0.000 0.891 135 L HN 0.491 nan 8.230 nan 0.000 0.432 136 N N -1.003 117.645 118.700 -0.087 0.000 2.515 136 N HA -0.137 4.600 4.740 -0.005 0.000 0.185 136 N C 1.279 176.727 175.510 -0.103 0.000 1.109 136 N CA 0.769 53.767 53.050 -0.086 0.000 0.903 136 N CB -0.359 38.076 38.487 -0.087 0.000 0.969 136 N HN 0.333 nan 8.380 nan 0.000 0.450 137 K N -0.112 120.217 120.400 -0.118 0.000 2.367 137 K HA 0.261 4.578 4.320 -0.005 0.000 0.194 137 K C 0.032 176.591 176.600 -0.069 0.000 1.027 137 K CA -0.114 56.097 56.287 -0.127 0.000 1.075 137 K CB 0.533 32.910 32.500 -0.204 0.000 0.845 137 K HN 0.204 nan 8.250 nan 0.000 0.529 138 I N 3.276 123.818 120.570 -0.048 0.000 2.533 138 I HA -0.055 4.111 4.170 -0.005 0.000 0.284 138 I C -0.126 175.980 176.117 -0.019 0.000 1.109 138 I CA 0.064 61.351 61.300 -0.021 0.000 1.412 138 I CB 0.368 38.361 38.000 -0.011 0.000 1.396 138 I HN 0.209 nan 8.210 nan 0.000 0.543 139 D N 4.277 124.672 120.400 -0.009 0.000 2.759 139 D HA 0.172 4.809 4.640 -0.005 0.000 0.321 139 D C 0.307 176.610 176.300 0.004 0.000 1.267 139 D CA -0.932 53.064 54.000 -0.006 0.000 0.933 139 D CB 0.520 41.312 40.800 -0.014 0.000 1.431 139 D HN 0.411 nan 8.370 nan 0.000 0.504 140 K N -0.924 119.479 120.400 0.005 0.000 2.280 140 K HA -0.088 4.229 4.320 -0.005 0.000 0.202 140 K C -0.104 176.503 176.600 0.013 0.000 1.047 140 K CA 1.163 57.456 56.287 0.011 0.000 0.942 140 K CB -0.218 32.288 32.500 0.009 0.000 0.739 140 K HN 0.242 nan 8.250 nan 0.000 0.457 141 D N 1.820 122.225 120.400 0.009 0.000 2.340 141 D HA 0.002 4.638 4.640 -0.005 0.000 0.217 141 D C -0.105 176.203 176.300 0.014 0.000 1.081 141 D CA 0.470 54.477 54.000 0.011 0.000 0.842 141 D CB 0.735 41.539 40.800 0.006 0.000 0.934 141 D HN 0.402 nan 8.370 nan 0.000 0.511 142 T N -0.806 113.758 114.554 0.016 0.000 2.794 142 T HA 0.473 4.819 4.350 -0.005 0.000 0.280 142 T C -0.176 174.543 174.700 0.031 0.000 0.987 142 T CA -0.969 61.144 62.100 0.021 0.000 0.993 142 T CB 2.218 71.097 68.868 0.017 0.000 0.939 142 T HN -0.145 nan 8.240 nan 0.000 0.449 143 L N 4.265 125.507 121.223 0.030 0.000 2.290 143 L HA 0.574 4.911 4.340 -0.005 0.000 0.284 143 L C -0.684 176.218 176.870 0.053 0.000 1.078 143 L CA -0.321 54.540 54.840 0.036 0.000 0.815 143 L CB 0.750 42.808 42.059 -0.001 0.000 1.162 143 L HN 0.642 nan 8.230 nan 0.000 0.435 144 V N 7.314 127.280 119.914 0.087 0.000 2.370 144 V HA 0.421 4.537 4.120 -0.005 0.000 0.279 144 V C 0.214 176.410 176.094 0.169 0.000 1.029 144 V CA -0.353 62.015 62.300 0.112 0.000 0.870 144 V CB 1.140 33.027 31.823 0.106 0.000 0.984 144 V HN 0.597 nan 8.190 nan 0.000 0.451 145 I N 6.291 126.971 120.570 0.184 0.000 2.389 145 I HA 0.496 4.663 4.170 -0.005 0.000 0.288 145 I C -0.588 175.711 176.117 0.303 0.000 0.999 145 I CA -0.371 61.077 61.300 0.247 0.000 1.129 145 I CB 1.814 39.863 38.000 0.082 0.000 1.288 145 I HN 0.431 nan 8.210 nan 0.000 0.444 146 I N 5.377 126.088 120.570 0.236 0.000 2.355 146 I HA 0.223 4.390 4.170 -0.005 0.000 0.288 146 I C 0.116 176.269 176.117 0.061 0.000 0.999 146 I CA -0.298 61.048 61.300 0.077 0.000 1.163 146 I CB 1.745 39.651 38.000 -0.155 0.000 1.316 146 I HN 0.477 nan 8.210 nan 0.000 0.454 147 T N 5.287 119.880 114.554 0.065 0.000 2.737 147 T HA 0.136 4.483 4.350 -0.005 0.000 0.296 147 T C 1.268 175.905 174.700 -0.106 0.000 0.922 147 T CA -0.196 61.941 62.100 0.062 0.000 1.079 147 T CB 1.341 70.303 68.868 0.158 0.000 0.892 147 T HN 0.884 nan 8.240 nan 0.000 0.514 148 G N 2.744 111.532 108.800 -0.020 0.000 2.430 148 G HA2 0.153 4.110 3.960 -0.005 0.000 0.216 148 G HA3 0.153 4.110 3.960 -0.005 0.000 0.216 148 G C 0.560 175.451 174.900 -0.014 0.000 1.146 148 G CA 0.480 45.589 45.100 0.015 0.000 0.793 148 G HN 0.809 nan 8.290 nan 0.000 0.537 149 S N -1.598 114.098 115.700 -0.006 0.000 2.643 149 S HA 0.615 5.082 4.470 -0.005 0.000 0.270 149 S C -0.681 173.926 174.600 0.012 0.000 1.166 149 S CA 0.025 58.218 58.200 -0.012 0.000 0.815 149 S CB 1.566 64.784 63.200 0.031 0.000 1.139 149 S HN 0.587 nan 8.310 nan 0.000 0.472 150 T N -1.199 113.365 114.554 0.016 0.000 2.950 150 T HA 0.525 4.871 4.350 -0.005 0.000 0.288 150 T C 0.951 175.698 174.700 0.078 0.000 1.035 150 T CA -1.015 61.116 62.100 0.052 0.000 1.028 150 T CB 1.063 69.952 68.868 0.034 0.000 1.109 150 T HN 0.486 nan 8.240 nan 0.000 0.514 151 M N 0.697 120.355 119.600 0.098 0.000 2.476 151 M HA 0.000 4.477 4.480 -0.005 0.000 0.262 151 M C 1.570 177.945 176.300 0.126 0.000 1.079 151 M CA 0.825 56.196 55.300 0.117 0.000 1.104 151 M CB -1.070 31.596 32.600 0.111 0.000 1.409 151 M HN 0.778 nan 8.290 nan 0.000 0.467 152 D N 0.821 121.278 120.400 0.097 0.000 2.378 152 D HA -0.082 4.554 4.640 -0.005 0.000 0.222 152 D C 1.032 177.388 176.300 0.094 0.000 0.980 152 D CA 0.463 54.515 54.000 0.087 0.000 0.907 152 D CB 0.311 41.142 40.800 0.052 0.000 0.899 152 D HN 0.435 nan 8.370 nan 0.000 0.527 153 L N -1.362 119.921 121.223 0.101 0.000 4.613 153 L HA -0.237 4.100 4.340 -0.005 0.000 0.409 153 L C 0.002 176.848 176.870 -0.040 0.000 1.100 153 L CA 0.454 55.363 54.840 0.116 0.000 1.029 153 L CB -1.621 40.566 42.059 0.214 0.000 2.137 153 L HN -0.039 nan 8.230 nan 0.000 0.713 154 K N 1.352 121.712 120.400 -0.067 0.000 2.249 154 K HA 0.586 4.903 4.320 -0.005 0.000 0.280 154 K C 0.182 176.669 176.600 -0.189 0.000 1.033 154 K CA -0.179 56.018 56.287 -0.150 0.000 0.946 154 K CB 1.931 34.373 32.500 -0.097 0.000 1.005 154 K HN 0.158 nan 8.250 nan 0.000 0.469 155 V N 0.100 119.846 119.914 -0.280 0.000 2.864 155 V HA 0.446 4.563 4.120 -0.005 0.000 0.314 155 V C -0.025 175.958 176.094 -0.186 0.000 1.073 155 V CA -1.317 60.846 62.300 -0.227 0.000 0.956 155 V CB 1.367 33.009 31.823 -0.302 0.000 1.023 155 V HN 0.501 nan 8.190 nan 0.000 0.435 156 I N 2.211 122.679 120.570 -0.170 0.000 2.752 156 I HA 0.090 4.257 4.170 -0.005 0.000 0.289 156 I C 1.038 177.149 176.117 -0.010 0.000 1.197 156 I CA 0.678 61.861 61.300 -0.194 0.000 1.432 156 I CB -0.058 37.696 38.000 -0.410 0.000 1.359 156 I HN 0.940 nan 8.210 nan 0.000 0.571 157 E N 5.684 125.887 120.200 0.006 0.000 2.465 157 E HA -0.068 4.278 4.350 -0.005 0.000 0.260 157 E C 1.040 177.733 176.600 0.155 0.000 0.980 157 E CA -0.094 56.342 56.400 0.060 0.000 0.927 157 E CB 0.767 30.502 29.700 0.057 0.000 0.934 157 E HN 0.540 nan 8.360 nan 0.000 0.459 158 L N 3.875 125.183 121.223 0.141 0.000 2.043 158 L HA -0.243 4.094 4.340 -0.005 0.000 0.212 158 L C 2.051 179.019 176.870 0.165 0.000 1.075 158 L CA 1.535 56.471 54.840 0.161 0.000 0.752 158 L CB -0.163 41.941 42.059 0.074 0.000 0.891 158 L HN 0.580 nan 8.230 nan 0.000 0.432 159 E N 0.184 120.454 120.200 0.117 0.000 2.106 159 E HA -0.170 4.177 4.350 -0.005 0.000 0.192 159 E C 1.809 178.485 176.600 0.127 0.000 0.984 159 E CA 1.231 57.691 56.400 0.099 0.000 0.806 159 E CB -0.143 29.596 29.700 0.065 0.000 0.750 159 E HN 0.516 nan 8.360 nan 0.000 0.458 160 N N -0.977 117.815 118.700 0.153 0.000 2.120 160 N HA -0.128 4.608 4.740 -0.005 0.000 0.188 160 N C 1.697 177.357 175.510 0.250 0.000 1.024 160 N CA 0.746 53.901 53.050 0.175 0.000 0.852 160 N CB -0.247 38.377 38.487 0.228 0.000 1.003 160 N HN 0.117 nan 8.380 nan 0.000 0.424 161 F N 1.961 122.004 119.950 0.154 0.000 2.091 161 F HA -0.226 4.298 4.527 -0.005 0.000 0.299 161 F C 2.278 178.131 175.800 0.088 0.000 1.103 161 F CA 1.297 59.378 58.000 0.135 0.000 1.228 161 F CB 0.121 39.166 39.000 0.074 0.000 0.984 161 F HN -0.061 nan 8.300 nan 0.000 0.477 162 K N 0.008 120.590 120.400 0.303 0.000 2.097 162 K HA -0.173 4.144 4.320 -0.005 0.000 0.205 162 K C 1.915 178.590 176.600 0.124 0.000 1.050 162 K CA 1.293 57.678 56.287 0.163 0.000 0.938 162 K CB -0.119 32.436 32.500 0.093 0.000 0.718 162 K HN 0.228 nan 8.250 nan 0.000 0.442 163 K N 0.492 120.958 120.400 0.110 0.000 2.057 163 K HA -0.105 4.212 4.320 -0.005 0.000 0.207 163 K C 2.050 178.678 176.600 0.046 0.000 1.049 163 K CA 1.179 57.501 56.287 0.057 0.000 0.931 163 K CB -0.074 32.443 32.500 0.028 0.000 0.714 163 K HN -0.060 nan 8.250 nan 0.000 0.440 164 V N 1.781 121.733 119.914 0.064 0.000 2.343 164 V HA -0.244 3.873 4.120 -0.005 0.000 0.247 164 V C 2.167 178.310 176.094 0.082 0.000 1.051 164 V CA 1.614 63.938 62.300 0.040 0.000 1.036 164 V CB -0.360 31.488 31.823 0.042 0.000 0.654 164 V HN 0.275 nan 8.190 nan 0.000 0.451 165 I N 0.523 121.175 120.570 0.137 0.000 2.226 165 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 165 I C 2.539 178.702 176.117 0.077 0.000 1.100 165 I CA 1.887 63.262 61.300 0.126 0.000 1.374 165 I CB -0.577 37.515 38.000 0.154 0.000 1.057 165 I HN 0.455 nan 8.210 nan 0.000 0.413 166 N N 0.619 119.358 118.700 0.064 0.000 2.084 166 N HA -0.183 4.554 4.740 -0.005 0.000 0.190 166 N C 1.742 177.270 175.510 0.029 0.000 1.030 166 N CA 2.212 55.287 53.050 0.041 0.000 0.849 166 N CB -0.013 38.495 38.487 0.034 0.000 1.012 166 N HN 0.257 nan 8.380 nan 0.000 0.423 167 T N 0.984 115.552 114.554 0.023 0.000 2.746 167 T HA -0.044 4.302 4.350 -0.005 0.000 0.267 167 T C 2.012 176.723 174.700 0.017 0.000 1.039 167 T CA 1.406 63.513 62.100 0.011 0.000 1.142 167 T CB -0.491 68.374 68.868 -0.006 0.000 0.866 167 T HN 0.460 nan 8.240 nan 0.000 0.444 168 A N 1.555 124.393 122.820 0.031 0.000 1.908 168 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 168 A C 2.219 179.824 177.584 0.035 0.000 1.181 168 A CA 2.114 54.173 52.037 0.038 0.000 0.627 168 A CB -0.580 18.456 19.000 0.059 0.000 0.818 168 A HN 0.505 nan 8.150 nan 0.000 0.445 169 K N -0.157 120.265 120.400 0.036 0.000 2.026 169 K HA -0.178 4.139 4.320 -0.005 0.000 0.208 169 K C 1.769 178.383 176.600 0.023 0.000 1.048 169 K CA 1.853 58.158 56.287 0.031 0.000 0.929 169 K CB -0.326 32.193 32.500 0.031 0.000 0.713 169 K HN 0.652 nan 8.250 nan 0.000 0.439 170 N N -0.297 118.414 118.700 0.018 0.000 2.289 170 N HA -0.095 4.642 4.740 -0.005 0.000 0.184 170 N C 0.812 176.328 175.510 0.010 0.000 1.016 170 N CA 0.699 53.756 53.050 0.012 0.000 0.872 170 N CB 0.196 38.688 38.487 0.008 0.000 0.973 170 N HN 0.069 nan 8.380 nan 0.000 0.433 171 K N 0.853 121.261 120.400 0.012 0.000 2.374 171 K HA 0.092 4.409 4.320 -0.005 0.000 0.196 171 K C -0.200 176.408 176.600 0.015 0.000 1.023 171 K CA 0.216 56.509 56.287 0.010 0.000 1.103 171 K CB 0.626 33.129 32.500 0.006 0.000 0.848 171 K HN 0.001 nan 8.250 nan 0.000 0.528 172 E N -0.314 119.898 120.200 0.020 0.000 2.389 172 E HA -0.198 4.148 4.350 -0.005 0.000 0.243 172 E C -0.663 175.954 176.600 0.028 0.000 1.154 172 E CA 0.822 57.236 56.400 0.024 0.000 0.723 172 E CB -1.824 27.888 29.700 0.020 0.000 1.261 172 E HN 0.421 nan 8.360 nan 0.000 0.390 173 A N 0.506 123.346 122.820 0.034 0.000 2.325 173 A HA 0.675 4.992 4.320 -0.005 0.000 0.333 173 A C 0.147 177.764 177.584 0.056 0.000 1.155 173 A CA -0.672 51.390 52.037 0.041 0.000 0.814 173 A CB 0.860 19.883 19.000 0.038 0.000 1.206 173 A HN 0.201 nan 8.150 nan 0.000 0.482 174 I N 2.250 122.859 120.570 0.066 0.000 2.496 174 I HA 0.159 4.325 4.170 -0.005 0.000 0.285 174 I C -0.226 175.960 176.117 0.116 0.000 1.080 174 I CA 0.174 61.527 61.300 0.088 0.000 1.404 174 I CB 1.024 39.079 38.000 0.092 0.000 1.403 174 I HN 0.249 nan 8.210 nan 0.000 0.539 175 V N 8.073 128.067 119.914 0.133 0.000 2.347 175 V HA 0.290 4.406 4.120 -0.005 0.000 0.280 175 V C -0.363 175.860 176.094 0.214 0.000 1.021 175 V CA -0.629 61.772 62.300 0.167 0.000 0.847 175 V CB 1.442 33.355 31.823 0.150 0.000 0.990 175 V HN 0.486 nan 8.190 nan 0.000 0.444 176 F N 5.703 125.696 119.950 0.072 0.000 2.426 176 F HA 0.681 5.205 4.527 -0.005 0.000 0.348 176 F C -0.318 175.529 175.800 0.077 0.000 1.124 176 F CA -0.593 57.443 58.000 0.060 0.000 1.008 176 F CB 1.496 40.513 39.000 0.029 0.000 1.139 176 F HN 0.262 nan 8.300 nan 0.000 0.452 177 V N 5.248 125.076 119.914 -0.143 0.000 2.383 177 V HA 0.108 4.225 4.120 -0.005 0.000 0.275 177 V C -0.500 175.496 176.094 -0.163 0.000 1.036 177 V CA -0.601 61.693 62.300 -0.011 0.000 0.889 177 V CB 1.232 33.120 31.823 0.109 0.000 0.985 177 V HN 0.674 nan 8.190 nan 0.000 0.459 178 D N 3.551 124.001 120.400 0.084 0.000 2.435 178 D HA 0.097 4.734 4.640 -0.005 0.000 0.230 178 D C 0.129 176.460 176.300 0.052 0.000 1.215 178 D CA -0.086 53.974 54.000 0.100 0.000 0.947 178 D CB 0.536 41.458 40.800 0.202 0.000 1.048 178 D HN 0.424 nan 8.370 nan 0.000 0.512 179 D N 2.713 123.116 120.400 0.004 0.000 2.722 179 D HA 0.249 4.886 4.640 -0.005 0.000 0.239 179 D C 1.564 177.877 176.300 0.021 0.000 1.249 179 D CA -0.079 53.938 54.000 0.028 0.000 0.830 179 D CB 0.400 41.209 40.800 0.014 0.000 1.025 179 D HN 0.469 nan 8.370 nan 0.000 0.486 180 A N 0.116 122.945 122.820 0.015 0.000 1.884 180 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 180 A C 2.207 179.804 177.584 0.022 0.000 1.197 180 A CA 2.544 54.583 52.037 0.003 0.000 0.637 180 A CB -0.334 18.643 19.000 -0.039 0.000 0.827 180 A HN 0.378 nan 8.150 nan 0.000 0.450 181 S N -1.820 113.902 115.700 0.036 0.000 2.483 181 S HA 0.247 4.714 4.470 -0.005 0.000 0.221 181 S C 1.958 176.607 174.600 0.081 0.000 1.030 181 S CA 0.854 59.094 58.200 0.067 0.000 0.925 181 S CB -0.574 62.676 63.200 0.082 0.000 0.795 181 S HN 0.717 nan 8.310 nan 0.000 0.511 182 G N 1.749 110.591 108.800 0.071 0.000 2.448 182 G HA2 0.058 4.015 3.960 -0.005 0.000 0.219 182 G HA3 0.058 4.015 3.960 -0.005 0.000 0.219 182 G C 1.526 176.469 174.900 0.072 0.000 1.127 182 G CA 0.638 45.790 45.100 0.086 0.000 0.766 182 G HN 0.733 nan 8.290 nan 0.000 0.552 183 A N 0.025 122.870 122.820 0.042 0.000 2.070 183 A HA 0.099 4.416 4.320 -0.005 0.000 0.220 183 A C 2.430 180.016 177.584 0.003 0.000 1.159 183 A CA 1.718 53.745 52.037 -0.018 0.000 0.656 183 A CB -0.179 18.793 19.000 -0.047 0.000 0.800 183 A HN 0.312 nan 8.150 nan 0.000 0.453 184 R N -1.539 119.017 120.500 0.093 0.000 2.084 184 R HA 0.163 4.500 4.340 -0.005 0.000 0.209 184 R C 2.027 178.429 176.300 0.171 0.000 1.173 184 R CA 1.106 57.309 56.100 0.173 0.000 1.053 184 R CB -0.752 29.686 30.300 0.230 0.000 0.948 184 R HN 0.224 nan 8.270 nan 0.000 0.460 185 V N 1.582 121.598 119.914 0.169 0.000 2.287 185 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 185 V C 2.129 178.390 176.094 0.277 0.000 1.053 185 V CA 2.019 64.444 62.300 0.209 0.000 1.027 185 V CB -0.440 31.502 31.823 0.198 0.000 0.646 185 V HN 0.280 nan 8.190 nan 0.000 0.447 186 R N -0.628 119.991 120.500 0.199 0.000 2.115 186 R HA -0.101 4.236 4.340 -0.005 0.000 0.230 186 R C 2.132 178.541 176.300 0.183 0.000 1.111 186 R CA 1.050 57.270 56.100 0.200 0.000 0.976 186 R CB -0.410 29.964 30.300 0.123 0.000 0.870 186 R HN 0.341 nan 8.270 nan 0.000 0.445 187 L N 0.552 121.848 121.223 0.121 0.000 2.141 187 L HA -0.100 4.237 4.340 -0.005 0.000 0.209 187 L C 2.139 179.042 176.870 0.055 0.000 1.094 187 L CA 1.374 56.261 54.840 0.078 0.000 0.763 187 L CB -0.424 41.676 42.059 0.069 0.000 0.908 187 L HN 0.135 nan 8.230 nan 0.000 0.437 188 L N -1.965 119.279 121.223 0.036 0.000 2.127 188 L HA -0.208 4.129 4.340 -0.005 0.000 0.211 188 L C 1.605 178.300 176.870 -0.292 0.000 1.089 188 L CA 1.152 55.901 54.840 -0.152 0.000 0.757 188 L CB -0.415 41.477 42.059 -0.277 0.000 0.899 188 L HN 0.189 nan 8.230 nan 0.000 0.434 189 F N -0.052 119.882 119.950 -0.027 0.000 2.664 189 F HA 0.098 4.624 4.527 -0.001 0.000 0.301 189 F C 0.792 176.584 175.800 -0.014 0.000 1.126 189 F CA -0.058 57.928 58.000 -0.022 0.000 1.373 189 F CB -0.780 38.211 39.000 -0.015 0.000 1.042 189 F HN 0.136 nan 8.300 nan 0.000 0.535 190 N N 0.286 119.036 118.700 0.085 0.000 2.747 190 N HA -0.224 4.513 4.740 -0.005 0.000 0.249 190 N C -0.327 175.211 175.510 0.046 0.000 1.107 190 N CA 0.141 53.219 53.050 0.047 0.000 0.707 190 N CB -0.987 37.517 38.487 0.029 0.000 1.054 190 N HN 0.464 nan 8.380 nan 0.000 0.555 191 Q N 0.027 119.861 119.800 0.055 0.000 2.227 191 Q HA 0.423 4.760 4.340 -0.005 0.000 0.245 191 Q C -2.345 173.630 176.000 -0.041 0.000 0.926 191 Q CA -1.661 54.143 55.803 0.002 0.000 0.895 191 Q CB 1.007 29.746 28.738 0.002 0.000 1.230 191 Q HN 0.050 nan 8.270 nan 0.000 0.450 192 P HA 0.156 nan 4.420 nan 0.000 0.274 192 P C -2.492 174.725 177.300 -0.138 0.000 1.237 192 P CA -1.343 61.696 63.100 -0.101 0.000 0.793 192 P CB -0.239 31.394 31.700 -0.113 0.000 0.977 193 P HA -0.087 nan 4.420 nan 0.000 0.266 193 P C 0.668 177.870 177.300 -0.162 0.000 1.193 193 P CA 0.469 63.489 63.100 -0.134 0.000 0.770 193 P CB 0.224 31.852 31.700 -0.120 0.000 0.836 194 A N 3.424 126.153 122.820 -0.150 0.000 1.903 194 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 194 A C 1.971 179.493 177.584 -0.103 0.000 1.191 194 A CA 1.822 53.775 52.037 -0.139 0.000 0.638 194 A CB -1.507 17.465 19.000 -0.048 0.000 0.823 194 A HN 0.576 nan 8.150 nan 0.000 0.451 195 L N -1.146 120.027 121.223 -0.083 0.000 2.141 195 L HA -0.132 4.205 4.340 -0.005 0.000 0.209 195 L C 2.365 179.201 176.870 -0.058 0.000 1.094 195 L CA 1.029 55.835 54.840 -0.057 0.000 0.763 195 L CB -0.393 41.637 42.059 -0.049 0.000 0.908 195 L HN 0.239 nan 8.230 nan 0.000 0.437 196 K N 0.374 120.728 120.400 -0.077 0.000 2.211 196 K HA -0.021 4.295 4.320 -0.005 0.000 0.203 196 K C 1.942 178.493 176.600 -0.081 0.000 1.050 196 K CA 0.958 57.203 56.287 -0.071 0.000 0.945 196 K CB -0.123 32.333 32.500 -0.075 0.000 0.732 196 K HN 0.356 nan 8.250 nan 0.000 0.451 197 L N -0.441 120.710 121.223 -0.120 0.000 2.478 197 L HA -0.002 4.335 4.340 -0.005 0.000 0.223 197 L C 1.138 177.975 176.870 -0.055 0.000 1.140 197 L CA 0.726 55.487 54.840 -0.132 0.000 0.842 197 L CB -0.128 41.756 42.059 -0.291 0.000 0.953 197 L HN 0.392 nan 8.230 nan 0.000 0.452 198 G N -0.554 108.226 108.800 -0.033 0.000 2.168 198 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.197 198 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.197 198 G C 0.361 175.276 174.900 0.025 0.000 0.997 198 G CA -0.193 44.907 45.100 0.001 0.000 0.658 198 G HN 0.427 nan 8.290 nan 0.000 0.513 199 A N 0.316 123.151 122.820 0.025 0.000 2.498 199 A HA 0.491 4.808 4.320 -0.005 0.000 0.239 199 A C 1.253 178.857 177.584 0.033 0.000 1.068 199 A CA 0.956 53.024 52.037 0.052 0.000 0.766 199 A CB 0.278 19.307 19.000 0.047 0.000 1.003 199 A HN 0.259 nan 8.150 nan 0.000 0.497 200 D N 0.695 121.128 120.400 0.055 0.000 2.194 200 D HA 0.086 4.723 4.640 -0.005 0.000 0.204 200 D C 0.197 176.519 176.300 0.037 0.000 0.964 200 D CA 1.248 55.279 54.000 0.052 0.000 0.846 200 D CB 0.106 40.954 40.800 0.079 0.000 0.962 200 D HN 0.455 nan 8.370 nan 0.000 0.490 201 L N 0.141 121.371 121.223 0.012 0.000 2.434 201 L HA 0.481 4.818 4.340 -0.005 0.000 0.260 201 L C -1.031 175.671 176.870 -0.280 0.000 0.983 201 L CA -0.808 53.986 54.840 -0.077 0.000 0.820 201 L CB 3.513 45.595 42.059 0.039 0.000 1.361 201 L HN -0.304 nan 8.230 nan 0.000 0.410 202 V N 2.383 122.101 119.914 -0.327 0.000 2.841 202 V HA 0.708 4.825 4.120 -0.005 0.000 0.310 202 V C -1.525 174.332 176.094 -0.395 0.000 1.090 202 V CA -0.500 61.563 62.300 -0.395 0.000 0.930 202 V CB 2.689 34.405 31.823 -0.179 0.000 1.014 202 V HN 0.448 nan 8.190 nan 0.000 0.425 203 V N 5.269 124.928 119.914 -0.426 0.000 2.680 203 V HA 0.896 5.012 4.120 -0.005 0.000 0.309 203 V C -0.304 175.747 176.094 -0.071 0.000 1.052 203 V CA 0.355 62.548 62.300 -0.178 0.000 0.908 203 V CB 2.374 34.144 31.823 -0.087 0.000 1.001 203 V HN 1.152 nan 8.190 nan 0.000 0.431 204 T N 3.206 117.758 114.554 -0.003 0.000 2.883 204 T HA 0.529 4.876 4.350 -0.005 0.000 0.296 204 T C -0.933 173.786 174.700 0.032 0.000 1.117 204 T CA -0.095 62.016 62.100 0.018 0.000 1.006 204 T CB 1.832 70.723 68.868 0.039 0.000 1.191 204 T HN 1.003 nan 8.240 nan 0.000 0.508 205 S N 0.431 116.145 115.700 0.023 0.000 2.541 205 S HA 0.428 4.895 4.470 -0.005 0.000 0.283 205 S C 1.291 175.898 174.600 0.010 0.000 1.196 205 S CA 0.022 58.236 58.200 0.023 0.000 1.062 205 S CB 0.882 64.090 63.200 0.014 0.000 1.009 205 S HN 0.889 nan 8.310 nan 0.000 0.502 206 T N 0.122 114.685 114.554 0.015 0.000 3.169 206 T HA 0.131 4.478 4.350 -0.005 0.000 0.250 206 T C 0.585 175.285 174.700 -0.002 0.000 1.111 206 T CA 0.455 62.550 62.100 -0.009 0.000 1.010 206 T CB -0.240 68.634 68.868 0.010 0.000 0.984 206 T HN 0.747 nan 8.240 nan 0.000 0.537 207 D N -0.266 120.143 120.400 0.015 0.000 2.527 207 D HA 0.025 4.662 4.640 -0.005 0.000 0.224 207 D C -0.096 176.225 176.300 0.035 0.000 1.217 207 D CA -0.436 53.579 54.000 0.026 0.000 0.819 207 D CB 0.227 41.046 40.800 0.031 0.000 1.061 207 D HN 0.117 nan 8.370 nan 0.000 0.515 208 K N 1.849 122.271 120.400 0.036 0.000 2.266 208 K HA 0.282 4.599 4.320 -0.005 0.000 0.274 208 K C 0.649 177.301 176.600 0.087 0.000 1.090 208 K CA -0.534 55.789 56.287 0.059 0.000 0.925 208 K CB 1.437 33.971 32.500 0.057 0.000 1.225 208 K HN 0.196 nan 8.250 nan 0.000 0.458 209 L N 1.384 122.674 121.223 0.111 0.000 3.717 209 L HA -0.260 4.077 4.340 -0.005 0.000 0.414 209 L C -0.182 176.807 176.870 0.199 0.000 1.228 209 L CA 0.594 55.537 54.840 0.171 0.000 0.918 209 L CB -1.451 40.752 42.059 0.240 0.000 1.865 209 L HN 0.736 nan 8.230 nan 0.000 0.922 210 M N -0.593 119.078 119.600 0.118 0.000 2.413 210 M HA 0.300 4.776 4.480 -0.005 0.000 0.287 210 M C -0.560 175.775 176.300 0.059 0.000 1.186 210 M CA -0.515 54.843 55.300 0.096 0.000 0.927 210 M CB 1.875 34.435 32.600 -0.066 0.000 1.715 210 M HN 0.068 nan 8.290 nan 0.000 0.478 211 E N 2.359 122.592 120.200 0.056 0.000 2.368 211 E HA 0.333 4.680 4.350 -0.005 0.000 0.283 211 E C -0.004 176.596 176.600 -0.001 0.000 1.476 211 E CA -0.338 56.077 56.400 0.024 0.000 1.786 211 E CB 0.518 30.226 29.700 0.014 0.000 1.518 211 E HN 0.719 nan 8.360 nan 0.000 0.456 212 G N 1.583 110.388 108.800 0.008 0.000 3.013 212 G HA2 0.466 4.422 3.960 -0.005 0.000 0.278 212 G HA3 0.466 4.422 3.960 -0.005 0.000 0.278 212 G C -2.738 172.198 174.900 0.060 0.000 1.353 212 G CA -1.428 43.682 45.100 0.016 0.000 1.043 212 G HN -0.069 nan 8.290 nan 0.000 0.523 213 P HA 0.227 nan 4.420 nan 0.000 0.274 213 P C -0.359 176.978 177.300 0.063 0.000 1.256 213 P CA -0.459 62.705 63.100 0.107 0.000 0.795 213 P CB 0.960 32.755 31.700 0.159 0.000 1.038 214 R N -0.254 120.274 120.500 0.045 0.000 2.679 214 R HA 0.545 4.882 4.340 -0.005 0.000 0.268 214 R C 0.792 177.123 176.300 0.052 0.000 1.044 214 R CA 0.547 56.671 56.100 0.040 0.000 1.105 214 R CB -0.256 30.062 30.300 0.029 0.000 0.989 214 R HN 0.819 nan 8.270 nan 0.000 0.447 215 G N -0.370 108.466 108.800 0.060 0.000 2.325 215 G HA2 0.416 4.373 3.960 -0.005 0.000 0.297 215 G HA3 0.416 4.373 3.960 -0.005 0.000 0.297 215 G C -1.501 173.457 174.900 0.097 0.000 1.448 215 G CA -0.484 44.667 45.100 0.086 0.000 0.838 215 G HN 0.722 nan 8.290 nan 0.000 0.579 216 G N -0.854 108.037 108.800 0.152 0.000 2.495 216 G HA2 0.696 4.653 3.960 -0.005 0.000 0.318 216 G HA3 0.696 4.653 3.960 -0.005 0.000 0.318 216 G C -0.880 174.148 174.900 0.213 0.000 1.257 216 G CA -0.712 44.490 45.100 0.170 0.000 0.962 216 G HN 0.646 nan 8.290 nan 0.000 0.483 217 L N 1.297 122.619 121.223 0.164 0.000 2.341 217 L HA 0.555 4.892 4.340 -0.005 0.000 0.278 217 L C -0.911 176.062 176.870 0.172 0.000 1.005 217 L CA -0.964 53.981 54.840 0.174 0.000 0.818 217 L CB 2.154 44.280 42.059 0.112 0.000 1.259 217 L HN 0.357 nan 8.230 nan 0.000 0.418 218 L N 3.572 124.943 121.223 0.246 0.000 2.349 218 L HA 0.885 5.222 4.340 -0.005 0.000 0.278 218 L C -0.579 176.368 176.870 0.128 0.000 0.996 218 L CA 0.030 54.978 54.840 0.179 0.000 0.825 218 L CB 1.500 43.746 42.059 0.312 0.000 1.243 218 L HN 0.677 nan 8.230 nan 0.000 0.412 219 A N 3.004 125.847 122.820 0.040 0.000 2.469 219 A HA 1.044 5.361 4.320 -0.005 0.000 0.299 219 A C -0.155 177.432 177.584 0.005 0.000 1.098 219 A CA 0.031 52.085 52.037 0.029 0.000 0.737 219 A CB 1.584 20.593 19.000 0.015 0.000 1.312 219 A HN 1.426 nan 8.150 nan 0.000 0.414 220 G N -0.008 108.801 108.800 0.015 0.000 2.350 220 G HA2 0.293 4.249 3.960 -0.005 0.000 0.282 220 G HA3 0.293 4.249 3.960 -0.005 0.000 0.282 220 G C -1.398 173.518 174.900 0.027 0.000 1.314 220 G CA -0.796 44.313 45.100 0.015 0.000 0.915 220 G HN 0.852 nan 8.290 nan 0.000 0.499 221 K N 0.918 121.337 120.400 0.032 0.000 2.491 221 K HA 0.016 4.333 4.320 -0.005 0.000 0.279 221 K C 1.348 177.972 176.600 0.039 0.000 1.026 221 K CA 0.439 56.746 56.287 0.033 0.000 1.070 221 K CB 1.349 33.872 32.500 0.038 0.000 0.887 221 K HN 0.670 nan 8.250 nan 0.000 0.481 222 K N 3.423 123.840 120.400 0.028 0.000 2.052 222 K HA -0.318 3.999 4.320 -0.005 0.000 0.215 222 K C 1.755 178.379 176.600 0.040 0.000 1.053 222 K CA 2.040 58.342 56.287 0.026 0.000 0.934 222 K CB 0.034 32.542 32.500 0.013 0.000 0.717 222 K HN 0.661 nan 8.250 nan 0.000 0.450 223 E N -0.055 120.170 120.200 0.041 0.000 2.070 223 E HA -0.223 4.123 4.350 -0.005 0.000 0.197 223 E C 2.079 178.719 176.600 0.067 0.000 1.004 223 E CA 1.304 57.733 56.400 0.048 0.000 0.805 223 E CB 0.031 29.756 29.700 0.041 0.000 0.744 223 E HN 0.179 nan 8.360 nan 0.000 0.451 224 L N 0.159 121.425 121.223 0.073 0.000 2.027 224 L HA -0.151 4.186 4.340 -0.005 0.000 0.206 224 L C 2.486 179.431 176.870 0.125 0.000 1.074 224 L CA 1.048 55.945 54.840 0.095 0.000 0.745 224 L CB -1.051 41.065 42.059 0.096 0.000 0.898 224 L HN 0.057 nan 8.230 nan 0.000 0.433 225 V N -0.168 119.819 119.914 0.121 0.000 2.332 225 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 225 V C 2.239 178.443 176.094 0.183 0.000 1.055 225 V CA 1.749 64.145 62.300 0.160 0.000 1.038 225 V CB -0.607 31.285 31.823 0.114 0.000 0.651 225 V HN 0.395 nan 8.190 nan 0.000 0.450 226 D N -0.081 120.395 120.400 0.126 0.000 2.104 226 D HA -0.193 4.444 4.640 -0.005 0.000 0.194 226 D C 2.164 178.568 176.300 0.173 0.000 0.994 226 D CA 1.588 55.668 54.000 0.133 0.000 0.830 226 D CB -0.239 40.609 40.800 0.080 0.000 0.959 226 D HN 0.426 nan 8.370 nan 0.000 0.452 227 K N 0.408 120.891 120.400 0.139 0.000 2.032 227 K HA -0.115 4.202 4.320 -0.005 0.000 0.209 227 K C 2.237 178.934 176.600 0.162 0.000 1.048 227 K CA 0.986 57.349 56.287 0.126 0.000 0.927 227 K CB -0.164 32.396 32.500 0.100 0.000 0.712 227 K HN 0.090 nan 8.250 nan 0.000 0.441 228 I N -0.129 120.564 120.570 0.205 0.000 2.252 228 I HA -0.258 3.909 4.170 -0.005 0.000 0.245 228 I C 2.234 178.574 176.117 0.371 0.000 1.102 228 I CA 1.065 62.517 61.300 0.253 0.000 1.385 228 I CB -0.332 37.821 38.000 0.255 0.000 1.064 228 I HN 0.231 nan 8.210 nan 0.000 0.414 229 Y N 1.640 122.098 120.300 0.263 0.000 2.145 229 Y HA -0.238 4.309 4.550 -0.005 0.000 0.286 229 Y C 2.373 178.328 175.900 0.091 0.000 1.145 229 Y CA 1.635 59.842 58.100 0.178 0.000 1.148 229 Y CB -0.201 38.295 38.460 0.059 0.000 0.981 229 Y HN 0.013 nan 8.280 nan 0.000 0.507 230 I N -0.012 120.658 120.570 0.167 0.000 2.208 230 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 230 I C 2.411 178.512 176.117 -0.028 0.000 1.097 230 I CA 1.844 63.168 61.300 0.040 0.000 1.363 230 I CB -0.395 37.652 38.000 0.079 0.000 1.051 230 I HN 0.216 nan 8.210 nan 0.000 0.413 231 E N 1.373 121.601 120.200 0.046 0.000 2.051 231 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 231 E C 2.173 178.810 176.600 0.062 0.000 0.991 231 E CA 1.775 58.209 56.400 0.058 0.000 0.799 231 E CB -0.630 29.144 29.700 0.123 0.000 0.748 231 E HN 0.400 nan 8.360 nan 0.000 0.449 232 G N -0.577 108.291 108.800 0.113 0.000 2.422 232 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.218 232 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.218 232 G C 1.720 176.586 174.900 -0.057 0.000 1.146 232 G CA 1.721 46.924 45.100 0.171 0.000 0.769 232 G HN 0.498 nan 8.290 nan 0.000 0.547 233 T N -0.675 113.717 114.554 -0.269 0.000 2.962 233 T HA 0.015 4.362 4.350 -0.005 0.000 0.270 233 T C 2.081 176.622 174.700 -0.264 0.000 1.088 233 T CA 1.345 63.263 62.100 -0.304 0.000 1.127 233 T CB -0.220 68.434 68.868 -0.355 0.000 0.883 233 T HN 0.362 nan 8.240 nan 0.000 0.493 234 K N 0.292 120.466 120.400 -0.377 0.000 2.211 234 K HA 0.014 4.331 4.320 -0.005 0.000 0.204 234 K C 0.643 176.742 176.600 -0.836 0.000 1.047 234 K CA 1.243 57.103 56.287 -0.712 0.000 0.935 234 K CB -0.190 31.626 32.500 -1.141 0.000 0.728 234 K HN 0.532 nan 8.250 nan 0.000 0.452 235 F N -0.785 119.150 119.950 -0.025 0.000 2.775 235 F HA 0.274 4.797 4.527 -0.006 0.000 0.313 235 F C 0.856 176.648 175.800 -0.013 0.000 1.121 235 F CA -0.347 57.645 58.000 -0.013 0.000 1.206 235 F CB 1.348 40.348 39.000 -0.000 0.000 1.052 235 F HN 0.027 nan 8.300 nan 0.000 0.524 236 G N 1.313 110.149 108.800 0.060 0.000 2.221 236 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.265 236 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.265 236 G C 0.813 175.748 174.900 0.057 0.000 1.041 236 G CA 0.484 45.600 45.100 0.026 0.000 0.807 236 G HN 0.478 nan 8.290 nan 0.000 0.502 237 L N 0.100 121.383 121.223 0.099 0.000 2.395 237 L HA 0.133 4.469 4.340 -0.005 0.000 0.218 237 L C 1.959 178.910 176.870 0.136 0.000 1.130 237 L CA 0.912 55.864 54.840 0.186 0.000 0.826 237 L CB -0.185 42.066 42.059 0.321 0.000 0.941 237 L HN 0.622 nan 8.230 nan 0.000 0.451 238 E N 1.744 121.854 120.200 -0.150 0.000 2.374 238 E HA 0.209 4.555 4.350 -0.005 0.000 0.260 238 E C -0.272 176.254 176.600 -0.123 0.000 1.101 238 E CA -0.295 55.864 56.400 -0.402 0.000 0.907 238 E CB 1.193 30.517 29.700 -0.626 0.000 1.014 238 E HN 0.022 nan 8.360 nan 0.000 0.427 239 A N 3.510 126.286 122.820 -0.073 0.000 2.450 239 A HA 0.095 4.412 4.320 -0.005 0.000 0.255 239 A C 0.372 177.977 177.584 0.034 0.000 1.096 239 A CA -0.495 51.556 52.037 0.023 0.000 0.778 239 A CB 0.153 19.186 19.000 0.056 0.000 1.031 239 A HN 0.564 nan 8.150 nan 0.000 0.494 240 Q N 2.260 122.082 119.800 0.036 0.000 2.443 240 Q HA 0.149 4.486 4.340 -0.005 0.000 0.232 240 Q C -1.647 174.393 176.000 0.066 0.000 1.026 240 Q CA -1.894 53.938 55.803 0.047 0.000 0.924 240 Q CB -0.240 28.517 28.738 0.033 0.000 1.256 240 Q HN 0.453 nan 8.270 nan 0.000 0.519 241 P HA -0.120 nan 4.420 nan 0.000 0.216 241 P C -1.443 175.862 177.300 0.008 0.000 1.150 241 P CA 1.561 64.726 63.100 0.108 0.000 0.843 241 P CB -0.705 31.104 31.700 0.182 0.000 0.787 242 P HA -0.140 nan 4.420 nan 0.000 0.215 242 P C 1.626 179.016 177.300 0.149 0.000 1.153 242 P CA 0.911 64.051 63.100 0.067 0.000 0.853 242 P CB -0.388 31.364 31.700 0.087 0.000 0.788 243 L N -1.015 120.271 121.223 0.105 0.000 2.017 243 L HA -0.123 4.213 4.340 -0.005 0.000 0.208 243 L C 2.302 179.222 176.870 0.083 0.000 1.073 243 L CA 1.649 56.569 54.840 0.133 0.000 0.745 243 L CB -1.280 40.825 42.059 0.077 0.000 0.894 243 L HN -0.140 nan 8.230 nan 0.000 0.432 244 L N -1.011 120.237 121.223 0.041 0.000 2.079 244 L HA -0.252 4.085 4.340 -0.005 0.000 0.210 244 L C 2.610 179.457 176.870 -0.038 0.000 1.081 244 L CA 1.188 56.054 54.840 0.044 0.000 0.752 244 L CB -0.914 41.208 42.059 0.105 0.000 0.896 244 L HN 0.366 nan 8.230 nan 0.000 0.433 245 A N 0.233 122.847 122.820 -0.344 0.000 1.898 245 A HA -0.095 4.222 4.320 -0.005 0.000 0.216 245 A C 2.427 179.841 177.584 -0.283 0.000 1.181 245 A CA 1.636 53.274 52.037 -0.666 0.000 0.620 245 A CB -1.166 17.090 19.000 -1.240 0.000 0.819 245 A HN 0.430 nan 8.150 nan 0.000 0.442 246 G N 0.089 108.745 108.800 -0.240 0.000 2.418 246 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.217 246 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.217 246 G C 1.528 176.369 174.900 -0.098 0.000 1.158 246 G CA 1.108 46.058 45.100 -0.251 0.000 0.771 246 G HN 0.472 nan 8.290 nan 0.000 0.545 247 I N -0.409 120.159 120.570 -0.003 0.000 2.179 247 I HA -0.191 3.976 4.170 -0.005 0.000 0.242 247 I C 2.496 178.618 176.117 0.008 0.000 1.088 247 I CA 1.375 62.683 61.300 0.014 0.000 1.357 247 I CB -0.384 37.651 38.000 0.057 0.000 1.051 247 I HN 0.253 nan 8.210 nan 0.000 0.409 248 Y N 2.333 122.584 120.300 -0.083 0.000 2.081 248 Y HA -0.271 4.276 4.550 -0.004 0.000 0.280 248 Y C 2.644 178.416 175.900 -0.212 0.000 1.163 248 Y CA 1.577 59.606 58.100 -0.117 0.000 1.135 248 Y CB -0.411 38.047 38.460 -0.004 0.000 0.970 248 Y HN -0.020 nan 8.280 nan 0.000 0.498 249 R N 0.672 120.878 120.500 -0.490 0.000 2.096 249 R HA -0.077 4.260 4.340 -0.005 0.000 0.235 249 R C 2.554 178.640 176.300 -0.357 0.000 1.127 249 R CA 1.169 56.925 56.100 -0.575 0.000 0.968 249 R CB -1.526 28.530 30.300 -0.406 0.000 0.861 249 R HN 0.536 nan 8.270 nan 0.000 0.440 250 A N 1.109 123.796 122.820 -0.222 0.000 1.902 250 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 250 A C 2.393 179.912 177.584 -0.107 0.000 1.181 250 A CA 1.202 53.164 52.037 -0.125 0.000 0.623 250 A CB -0.556 18.394 19.000 -0.084 0.000 0.818 250 A HN 0.199 nan 8.150 nan 0.000 0.443 251 L N -0.878 120.253 121.223 -0.153 0.000 2.072 251 L HA -0.148 4.189 4.340 -0.005 0.000 0.205 251 L C 2.604 179.440 176.870 -0.058 0.000 1.079 251 L CA 1.789 56.573 54.840 -0.093 0.000 0.752 251 L CB -0.384 41.665 42.059 -0.017 0.000 0.906 251 L HN 0.478 nan 8.230 nan 0.000 0.436 252 K N 0.260 120.426 120.400 -0.391 0.000 2.063 252 K HA -0.184 4.133 4.320 -0.005 0.000 0.208 252 K C 1.796 178.325 176.600 -0.120 0.000 1.048 252 K CA 1.610 57.620 56.287 -0.462 0.000 0.928 252 K CB 0.017 31.985 32.500 -0.888 0.000 0.713 252 K HN 0.275 nan 8.250 nan 0.000 0.442 253 N N -0.014 118.609 118.700 -0.129 0.000 2.446 253 N HA -0.086 4.651 4.740 -0.005 0.000 0.179 253 N C 0.005 175.522 175.510 0.012 0.000 1.054 253 N CA 0.189 53.204 53.050 -0.058 0.000 0.905 253 N CB -0.073 38.359 38.487 -0.091 0.000 0.973 253 N HN 0.108 nan 8.380 nan 0.000 0.448 254 F N 2.832 122.743 119.950 -0.065 0.000 2.578 254 F HA 0.051 4.578 4.527 -0.000 0.000 0.376 254 F C 0.508 176.322 175.800 0.024 0.000 1.085 254 F CA -0.013 57.968 58.000 -0.032 0.000 1.260 254 F CB 0.320 39.271 39.000 -0.081 0.000 1.095 254 F HN -0.046 nan 8.300 nan 0.000 0.573 255 N N 7.053 125.150 118.700 -1.004 0.000 2.369 255 N HA 0.093 4.830 4.740 -0.005 0.000 0.287 255 N C -0.108 174.821 175.510 -0.970 0.000 1.067 255 N CA -0.664 51.936 53.050 -0.751 0.000 0.888 255 N CB 1.468 39.777 38.487 -0.296 0.000 1.616 255 N HN 0.845 nan 8.380 nan 0.000 0.482 256 L N 1.891 122.738 121.223 -0.627 0.000 2.083 256 L HA -0.125 4.212 4.340 -0.005 0.000 0.209 256 L C 2.099 178.882 176.870 -0.145 0.000 1.083 256 L CA 1.558 56.237 54.840 -0.269 0.000 0.752 256 L CB -0.141 41.928 42.059 0.016 0.000 0.899 256 L HN 0.711 nan 8.230 nan 0.000 0.433 257 E N 0.539 120.658 120.200 -0.135 0.000 2.118 257 E HA -0.282 4.064 4.350 -0.005 0.000 0.195 257 E C 2.204 178.769 176.600 -0.058 0.000 0.992 257 E CA 1.349 57.707 56.400 -0.071 0.000 0.804 257 E CB -0.196 29.468 29.700 -0.060 0.000 0.741 257 E HN 0.221 nan 8.360 nan 0.000 0.458 258 R N 0.088 120.523 120.500 -0.108 0.000 2.091 258 R HA -0.149 4.187 4.340 -0.005 0.000 0.238 258 R C 1.966 178.256 176.300 -0.015 0.000 1.136 258 R CA 1.673 57.728 56.100 -0.074 0.000 0.959 258 R CB -0.287 29.941 30.300 -0.120 0.000 0.856 258 R HN 0.258 nan 8.270 nan 0.000 0.437 259 I N 1.078 121.652 120.570 0.007 0.000 2.202 259 I HA -0.227 3.940 4.170 -0.005 0.000 0.242 259 I C 2.445 178.714 176.117 0.254 0.000 1.091 259 I CA 1.352 62.739 61.300 0.144 0.000 1.368 259 I CB -1.127 37.008 38.000 0.225 0.000 1.058 259 I HN 0.244 nan 8.210 nan 0.000 0.410 260 R N 0.789 121.383 120.500 0.156 0.000 2.091 260 R HA -0.193 4.143 4.340 -0.005 0.000 0.238 260 R C 2.250 178.633 176.300 0.140 0.000 1.136 260 R CA 1.369 57.551 56.100 0.137 0.000 0.959 260 R CB -0.318 30.000 30.300 0.031 0.000 0.856 260 R HN 0.397 nan 8.270 nan 0.000 0.437 261 K N 0.231 120.678 120.400 0.078 0.000 2.097 261 K HA -0.086 4.231 4.320 -0.005 0.000 0.206 261 K C 2.178 178.815 176.600 0.062 0.000 1.049 261 K CA 1.317 57.637 56.287 0.055 0.000 0.933 261 K CB -0.118 32.395 32.500 0.021 0.000 0.717 261 K HN 0.159 nan 8.250 nan 0.000 0.442 262 A N 0.754 123.600 122.820 0.043 0.000 1.898 262 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 262 A C 1.933 179.483 177.584 -0.057 0.000 1.181 262 A CA 1.151 53.168 52.037 -0.032 0.000 0.620 262 A CB -0.718 18.215 19.000 -0.112 0.000 0.819 262 A HN 0.194 nan 8.150 nan 0.000 0.442 263 F N 0.252 120.217 119.950 0.025 0.000 2.126 263 F HA -0.172 4.349 4.527 -0.010 0.000 0.299 263 F C 2.617 178.439 175.800 0.035 0.000 1.096 263 F CA 1.607 59.624 58.000 0.027 0.000 1.255 263 F CB -0.055 38.950 39.000 0.008 0.000 0.997 263 F HN 0.180 nan 8.300 nan 0.000 0.479 264 E N 0.163 120.481 120.200 0.196 0.000 2.051 264 E HA -0.224 4.123 4.350 -0.005 0.000 0.192 264 E C 2.322 178.989 176.600 0.112 0.000 0.991 264 E CA 0.852 57.327 56.400 0.125 0.000 0.799 264 E CB -0.475 29.275 29.700 0.083 0.000 0.748 264 E HN 0.344 nan 8.360 nan 0.000 0.449 265 R N 0.449 121.010 120.500 0.101 0.000 2.103 265 R HA -0.162 4.174 4.340 -0.005 0.000 0.242 265 R C 2.151 178.565 176.300 0.190 0.000 1.142 265 R CA 1.539 57.713 56.100 0.125 0.000 0.960 265 R CB -0.159 30.205 30.300 0.107 0.000 0.858 265 R HN 0.121 nan 8.270 nan 0.000 0.439 266 A N 1.024 123.929 122.820 0.141 0.000 1.898 266 A HA -0.179 4.137 4.320 -0.005 0.000 0.216 266 A C 2.087 179.783 177.584 0.186 0.000 1.181 266 A CA 1.551 53.679 52.037 0.152 0.000 0.620 266 A CB -0.440 18.593 19.000 0.057 0.000 0.819 266 A HN 0.381 nan 8.150 nan 0.000 0.442 267 K N -0.230 120.267 120.400 0.162 0.000 2.103 267 K HA -0.160 4.157 4.320 -0.005 0.000 0.207 267 K C 1.392 178.070 176.600 0.129 0.000 1.048 267 K CA 1.912 58.284 56.287 0.141 0.000 0.930 267 K CB -0.222 32.352 32.500 0.123 0.000 0.716 267 K HN 0.636 nan 8.250 nan 0.000 0.444 268 N N -0.885 117.892 118.700 0.129 0.000 2.373 268 N HA 0.020 4.757 4.740 -0.005 0.000 0.181 268 N C -0.355 175.213 175.510 0.097 0.000 1.082 268 N CA -0.403 52.702 53.050 0.091 0.000 0.885 268 N CB 0.149 38.669 38.487 0.055 0.000 0.977 268 N HN 0.025 nan 8.380 nan 0.000 0.462 269 F N 2.265 122.222 119.950 0.012 0.000 2.612 269 F HA -0.096 4.429 4.527 -0.004 0.000 0.389 269 F C 0.649 176.406 175.800 -0.072 0.000 1.055 269 F CA -0.089 57.899 58.000 -0.019 0.000 1.232 269 F CB 0.330 39.337 39.000 0.012 0.000 1.044 269 F HN -0.005 nan 8.300 nan 0.000 0.560 270 D N 6.838 127.049 120.400 -0.316 0.000 2.336 270 D HA 0.108 4.745 4.640 -0.005 0.000 0.249 270 D C 0.335 176.544 176.300 -0.151 0.000 1.213 270 D CA 0.173 54.051 54.000 -0.203 0.000 0.870 270 D CB 0.538 41.188 40.800 -0.252 0.000 1.076 270 D HN 0.641 nan 8.370 nan 0.000 0.483 271 L N 2.846 124.023 121.223 -0.078 0.000 2.769 271 L HA 0.028 4.364 4.340 -0.005 0.000 0.240 271 L C 2.151 178.861 176.870 -0.268 0.000 1.163 271 L CA -0.099 54.592 54.840 -0.248 0.000 0.962 271 L CB 0.078 41.902 42.059 -0.392 0.000 1.258 271 L HN 0.318 nan 8.230 nan 0.000 0.513 272 S N -0.525 115.098 115.700 -0.128 0.000 2.423 272 S HA -0.171 4.295 4.470 -0.005 0.000 0.231 272 S C 1.806 176.350 174.600 -0.093 0.000 1.014 272 S CA 0.756 58.914 58.200 -0.070 0.000 0.965 272 S CB -0.149 63.028 63.200 -0.038 0.000 0.785 272 S HN 0.394 nan 8.310 nan 0.000 0.495 273 K N 0.859 121.183 120.400 -0.127 0.000 2.280 273 K HA 0.126 4.443 4.320 -0.005 0.000 0.202 273 K C 1.852 178.383 176.600 -0.116 0.000 1.047 273 K CA 1.249 57.473 56.287 -0.106 0.000 0.942 273 K CB -0.392 32.045 32.500 -0.104 0.000 0.739 273 K HN 0.487 nan 8.250 nan 0.000 0.457 274 I N 0.728 121.174 120.570 -0.207 0.000 2.202 274 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 274 I C 2.525 178.606 176.117 -0.060 0.000 1.091 274 I CA 1.303 62.474 61.300 -0.214 0.000 1.368 274 I CB -0.283 37.395 38.000 -0.537 0.000 1.058 274 I HN 0.249 nan 8.210 nan 0.000 0.410 275 E N 1.625 121.828 120.200 0.006 0.000 2.077 275 E HA -0.244 4.103 4.350 -0.005 0.000 0.193 275 E C 2.173 178.793 176.600 0.033 0.000 0.989 275 E CA 1.335 57.799 56.400 0.107 0.000 0.800 275 E CB 0.126 29.916 29.700 0.150 0.000 0.746 275 E HN 0.373 nan 8.360 nan 0.000 0.452 276 K N 0.190 120.591 120.400 0.000 0.000 2.032 276 K HA -0.196 4.121 4.320 -0.005 0.000 0.209 276 K C 2.284 178.877 176.600 -0.011 0.000 1.048 276 K CA 1.223 57.504 56.287 -0.010 0.000 0.927 276 K CB -0.291 32.196 32.500 -0.023 0.000 0.712 276 K HN 0.142 nan 8.250 nan 0.000 0.441 277 L N 2.173 123.387 121.223 -0.016 0.000 2.017 277 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 277 L C 1.963 178.823 176.870 -0.016 0.000 1.073 277 L CA 1.774 56.608 54.840 -0.011 0.000 0.745 277 L CB -0.827 41.228 42.059 -0.006 0.000 0.894 277 L HN 0.153 nan 8.230 nan 0.000 0.432 278 N N -0.210 118.486 118.700 -0.007 0.000 2.037 278 N HA -0.274 4.462 4.740 -0.005 0.000 0.196 278 N C 1.849 177.338 175.510 -0.035 0.000 1.034 278 N CA 2.001 55.040 53.050 -0.019 0.000 0.861 278 N CB -0.102 38.399 38.487 0.023 0.000 1.039 278 N HN 0.248 nan 8.380 nan 0.000 0.427 279 K N 0.693 121.083 120.400 -0.018 0.000 2.057 279 K HA -0.088 4.228 4.320 -0.005 0.000 0.207 279 K C 1.968 178.553 176.600 -0.026 0.000 1.049 279 K CA 1.160 57.433 56.287 -0.022 0.000 0.931 279 K CB -0.297 32.196 32.500 -0.012 0.000 0.714 279 K HN 0.377 nan 8.250 nan 0.000 0.440 280 E N 0.576 120.763 120.200 -0.021 0.000 2.085 280 E HA -0.194 4.152 4.350 -0.005 0.000 0.194 280 E C 1.672 178.257 176.600 -0.024 0.000 0.994 280 E CA 1.121 57.511 56.400 -0.017 0.000 0.801 280 E CB -0.007 29.687 29.700 -0.010 0.000 0.743 280 E HN 0.251 nan 8.360 nan 0.000 0.453 281 L N 0.422 121.619 121.223 -0.044 0.000 2.395 281 L HA -0.063 4.274 4.340 -0.005 0.000 0.218 281 L C 2.337 179.156 176.870 -0.085 0.000 1.130 281 L CA 0.589 55.387 54.840 -0.069 0.000 0.826 281 L CB -0.159 41.818 42.059 -0.137 0.000 0.941 281 L HN 0.031 nan 8.230 nan 0.000 0.451 282 K N 0.450 120.803 120.400 -0.079 0.000 2.360 282 K HA -0.113 4.203 4.320 -0.005 0.000 0.201 282 K C 2.188 178.764 176.600 -0.039 0.000 1.046 282 K CA 1.017 57.262 56.287 -0.070 0.000 0.945 282 K CB -0.159 32.302 32.500 -0.066 0.000 0.750 282 K HN 0.282 nan 8.250 nan 0.000 0.464 283 A N 1.791 124.595 122.820 -0.026 0.000 1.908 283 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 283 A C 2.036 179.621 177.584 0.001 0.000 1.181 283 A CA 1.267 53.298 52.037 -0.010 0.000 0.627 283 A CB -0.322 18.676 19.000 -0.004 0.000 0.818 283 A HN 0.093 nan 8.150 nan 0.000 0.445 284 I N -0.989 119.583 120.570 0.004 0.000 2.286 284 I HA -0.003 4.164 4.170 -0.005 0.000 0.245 284 I C 0.141 176.280 176.117 0.037 0.000 1.104 284 I CA 1.198 62.515 61.300 0.029 0.000 1.397 284 I CB -0.792 37.236 38.000 0.047 0.000 1.072 284 I HN 0.315 nan 8.210 nan 0.000 0.417 285 D N 0.200 120.607 120.400 0.012 0.000 2.484 285 D HA -0.005 4.631 4.640 -0.005 0.000 0.206 285 D C 0.136 176.407 176.300 -0.047 0.000 1.322 285 D CA -0.254 53.760 54.000 0.025 0.000 0.913 285 D CB 1.081 41.953 40.800 0.119 0.000 1.559 285 D HN 0.085 nan 8.370 nan 0.000 0.565 286 D N 2.269 122.637 120.400 -0.053 0.000 2.378 286 D HA -0.111 4.526 4.640 -0.005 0.000 0.222 286 D C 0.574 176.777 176.300 -0.162 0.000 0.980 286 D CA 0.304 54.250 54.000 -0.089 0.000 0.907 286 D CB 0.193 40.957 40.800 -0.060 0.000 0.899 286 D HN 0.177 nan 8.370 nan 0.000 0.527 287 N N 0.264 118.823 118.700 -0.235 0.000 2.463 287 N HA 0.077 4.814 4.740 -0.005 0.000 0.181 287 N C 0.568 175.624 175.510 -0.757 0.000 1.078 287 N CA -0.005 52.729 53.050 -0.526 0.000 0.902 287 N CB 0.503 38.566 38.487 -0.707 0.000 0.970 287 N HN 0.357 nan 8.380 nan 0.000 0.451 288 I N 1.569 121.882 120.570 -0.429 0.000 2.618 288 I HA -0.061 4.105 4.170 -0.005 0.000 0.284 288 I C 0.269 176.239 176.117 -0.246 0.000 1.146 288 I CA 0.229 61.325 61.300 -0.340 0.000 1.425 288 I CB 0.160 37.878 38.000 -0.471 0.000 1.383 288 I HN -0.034 nan 8.210 nan 0.000 0.562 289 N N 7.427 126.035 118.700 -0.153 0.000 2.664 289 N HA 0.343 5.080 4.740 -0.005 0.000 0.268 289 N C -1.139 174.371 175.510 0.001 0.000 1.222 289 N CA -0.389 52.612 53.050 -0.081 0.000 0.805 289 N CB 0.726 39.158 38.487 -0.091 0.000 1.399 289 N HN 0.410 nan 8.380 nan 0.000 0.547 290 I N 2.408 122.992 120.570 0.022 0.000 2.379 290 I HA 0.267 4.433 4.170 -0.005 0.000 0.290 290 I C -0.232 175.960 176.117 0.126 0.000 1.063 290 I CA -0.739 60.621 61.300 0.100 0.000 1.351 290 I CB 0.983 39.051 38.000 0.114 0.000 1.410 290 I HN 0.124 nan 8.210 nan 0.000 0.505 291 V N 8.015 128.003 119.914 0.125 0.000 2.350 291 V HA 0.369 4.486 4.120 -0.005 0.000 0.285 291 V C -0.514 175.667 176.094 0.144 0.000 1.014 291 V CA -0.611 61.730 62.300 0.068 0.000 0.831 291 V CB 0.781 32.620 31.823 0.027 0.000 1.000 291 V HN 0.600 nan 8.190 nan 0.000 0.433 292 Y N 1.776 122.104 120.300 0.046 0.000 2.630 292 Y HA 0.896 5.443 4.550 -0.006 0.000 0.337 292 Y C -0.419 175.519 175.900 0.062 0.000 1.051 292 Y CA -1.342 56.799 58.100 0.070 0.000 1.121 292 Y CB 1.807 40.307 38.460 0.067 0.000 1.299 292 Y HN 0.552 nan 8.280 nan 0.000 0.498 293 E N 1.871 122.216 120.200 0.241 0.000 2.321 293 E HA 0.266 4.613 4.350 -0.005 0.000 0.281 293 E C -1.559 175.188 176.600 0.245 0.000 0.910 293 E CA -0.975 55.503 56.400 0.130 0.000 0.770 293 E CB 1.959 31.703 29.700 0.072 0.000 1.225 293 E HN 0.864 nan 8.360 nan 0.000 0.417 294 R N 2.135 122.761 120.500 0.210 0.000 2.543 294 R HA 0.265 4.602 4.340 -0.005 0.000 0.277 294 R C -0.727 175.668 176.300 0.157 0.000 1.074 294 R CA 0.496 56.724 56.100 0.212 0.000 1.076 294 R CB 1.120 31.524 30.300 0.174 0.000 0.993 294 R HN 0.438 nan 8.270 nan 0.000 0.459 295 T N 4.283 118.928 114.554 0.152 0.000 2.924 295 T HA 0.300 4.647 4.350 -0.005 0.000 0.291 295 T C -1.943 172.833 174.700 0.127 0.000 1.045 295 T CA -1.649 60.519 62.100 0.113 0.000 1.015 295 T CB 1.917 70.827 68.868 0.071 0.000 1.103 295 T HN 0.461 nan 8.240 nan 0.000 0.496 296 P HA -0.086 nan 4.420 nan 0.000 0.217 296 P C 1.328 178.740 177.300 0.186 0.000 1.148 296 P CA 1.184 64.436 63.100 0.254 0.000 0.828 296 P CB 0.061 31.962 31.700 0.336 0.000 0.783 297 T N -6.188 108.376 114.554 0.018 0.000 3.040 297 T HA 0.501 4.848 4.350 -0.005 0.000 0.250 297 T C 1.024 175.626 174.700 -0.163 0.000 1.058 297 T CA 0.572 62.546 62.100 -0.210 0.000 0.988 297 T CB 0.335 69.075 68.868 -0.213 0.000 0.993 297 T HN 0.210 nan 8.240 nan 0.000 0.519 298 G N 1.340 110.097 108.800 -0.071 0.000 2.570 298 G HA2 0.435 4.392 3.960 -0.005 0.000 0.072 298 G HA3 0.435 4.392 3.960 -0.005 0.000 0.072 298 G C -1.409 173.537 174.900 0.078 0.000 1.030 298 G CA -0.270 44.775 45.100 -0.091 0.000 1.277 298 G HN 0.747 nan 8.290 nan 0.000 0.559 299 F N -1.395 118.470 119.950 -0.142 0.000 2.741 299 F HA 0.833 5.356 4.527 -0.007 0.000 0.311 299 F C -1.360 174.411 175.800 -0.047 0.000 1.149 299 F CA -1.380 56.577 58.000 -0.071 0.000 0.930 299 F CB 1.627 40.573 39.000 -0.090 0.000 1.312 299 F HN 0.478 nan 8.300 nan 0.000 0.450 300 V N 2.386 122.417 119.914 0.195 0.000 2.656 300 V HA 0.490 4.607 4.120 -0.005 0.000 0.307 300 V C -0.526 175.711 176.094 0.237 0.000 1.051 300 V CA -0.749 61.615 62.300 0.106 0.000 0.893 300 V CB 2.090 33.949 31.823 0.060 0.000 0.999 300 V HN 0.704 nan 8.190 nan 0.000 0.426 301 I N 4.531 125.214 120.570 0.188 0.000 2.307 301 I HA 0.371 4.538 4.170 -0.005 0.000 0.289 301 I C 1.034 177.233 176.117 0.137 0.000 1.021 301 I CA -0.190 61.235 61.300 0.208 0.000 1.224 301 I CB 1.231 39.352 38.000 0.201 0.000 1.376 301 I HN 0.633 nan 8.210 nan 0.000 0.470 302 K N 5.444 125.923 120.400 0.130 0.000 2.211 302 K HA 0.106 4.422 4.320 -0.005 0.000 0.201 302 K C 0.533 177.189 176.600 0.093 0.000 1.052 302 K CA 0.618 56.959 56.287 0.091 0.000 0.973 302 K CB 0.363 32.906 32.500 0.071 0.000 0.766 302 K HN 0.598 nan 8.250 nan 0.000 0.466 303 R N -1.283 119.284 120.500 0.112 0.000 2.692 303 R HA 0.202 4.538 4.340 -0.005 0.000 0.269 303 R C -0.059 176.335 176.300 0.156 0.000 1.030 303 R CA -0.635 55.541 56.100 0.125 0.000 0.882 303 R CB 1.240 31.601 30.300 0.101 0.000 1.250 303 R HN -0.111 nan 8.270 nan 0.000 0.465 304 V N -2.588 117.451 119.914 0.209 0.000 3.426 304 V HA 0.469 4.586 4.120 -0.005 0.000 0.279 304 V C -0.565 175.716 176.094 0.311 0.000 1.544 304 V CA 0.029 62.488 62.300 0.265 0.000 1.017 304 V CB 0.008 32.074 31.823 0.405 0.000 0.821 304 V HN 0.662 nan 8.190 nan 0.000 0.432 305 Y N 0.270 120.647 120.300 0.128 0.000 2.544 305 Y HA 0.537 5.084 4.550 -0.006 0.000 0.342 305 Y C 1.018 176.959 175.900 0.067 0.000 1.062 305 Y CA -1.092 57.072 58.100 0.106 0.000 1.023 305 Y CB 2.421 40.997 38.460 0.194 0.000 1.308 305 Y HN -0.189 nan 8.280 nan 0.000 0.457 306 K N 0.937 121.192 120.400 -0.242 0.000 2.062 306 K HA -0.094 4.223 4.320 -0.005 0.000 0.205 306 K C -0.252 176.375 176.600 0.044 0.000 1.051 306 K CA 1.382 57.598 56.287 -0.118 0.000 0.941 306 K CB -0.058 32.309 32.500 -0.221 0.000 0.719 306 K HN 0.596 nan 8.250 nan 0.000 0.440 307 D N 0.979 121.491 120.400 0.186 0.000 2.371 307 D HA -0.046 4.590 4.640 -0.005 0.000 0.256 307 D C 0.348 176.782 176.300 0.224 0.000 1.193 307 D CA 0.015 54.159 54.000 0.239 0.000 0.881 307 D CB 0.864 41.864 40.800 0.333 0.000 1.143 307 D HN -0.011 nan 8.370 nan 0.000 0.473 308 D N 2.255 122.733 120.400 0.130 0.000 2.144 308 D HA -0.124 4.513 4.640 -0.005 0.000 0.199 308 D C 1.679 178.034 176.300 0.091 0.000 0.984 308 D CA 1.209 55.271 54.000 0.102 0.000 0.834 308 D CB -0.105 40.736 40.800 0.068 0.000 0.955 308 D HN 0.478 nan 8.370 nan 0.000 0.465 309 T N 0.951 115.551 114.554 0.077 0.000 2.812 309 T HA -0.007 4.340 4.350 -0.005 0.000 0.264 309 T C 2.262 176.982 174.700 0.033 0.000 1.042 309 T CA 0.437 62.566 62.100 0.048 0.000 1.140 309 T CB -0.075 68.815 68.868 0.037 0.000 0.870 309 T HN 0.145 nan 8.240 nan 0.000 0.445 310 I N 1.713 122.304 120.570 0.035 0.000 2.315 310 I HA -0.157 4.010 4.170 -0.005 0.000 0.248 310 I C 2.679 178.784 176.117 -0.022 0.000 1.117 310 I CA 0.853 62.117 61.300 -0.060 0.000 1.404 310 I CB -0.469 37.409 38.000 -0.204 0.000 1.071 310 I HN 0.364 nan 8.210 nan 0.000 0.419 311 N N 1.650 120.420 118.700 0.117 0.000 2.036 311 N HA -0.231 4.506 4.740 -0.005 0.000 0.195 311 N C 2.017 177.583 175.510 0.094 0.000 1.037 311 N CA 1.524 54.674 53.050 0.168 0.000 0.855 311 N CB 0.125 38.727 38.487 0.192 0.000 1.033 311 N HN 0.108 nan 8.380 nan 0.000 0.423 312 I N 1.868 122.478 120.570 0.066 0.000 2.091 312 I HA -0.286 3.881 4.170 -0.005 0.000 0.239 312 I C 2.560 178.695 176.117 0.030 0.000 1.061 312 I CA 1.394 62.722 61.300 0.047 0.000 1.317 312 I CB -1.414 36.609 38.000 0.038 0.000 1.031 312 I HN 0.285 nan 8.210 nan 0.000 0.401 313 K N 1.104 121.507 120.400 0.004 0.000 2.044 313 K HA -0.227 4.089 4.320 -0.005 0.000 0.210 313 K C 2.143 178.720 176.600 -0.039 0.000 1.049 313 K CA 1.882 58.155 56.287 -0.023 0.000 0.927 313 K CB -0.029 32.435 32.500 -0.059 0.000 0.713 313 K HN 0.191 nan 8.250 nan 0.000 0.443 314 K N 0.281 120.641 120.400 -0.066 0.000 2.097 314 K HA -0.060 4.256 4.320 -0.005 0.000 0.205 314 K C 2.091 178.680 176.600 -0.019 0.000 1.050 314 K CA 1.170 57.389 56.287 -0.114 0.000 0.938 314 K CB -0.054 32.340 32.500 -0.177 0.000 0.718 314 K HN 0.123 nan 8.250 nan 0.000 0.442 315 L N 0.735 121.984 121.223 0.043 0.000 2.046 315 L HA -0.207 4.129 4.340 -0.005 0.000 0.208 315 L C 2.232 179.136 176.870 0.057 0.000 1.077 315 L CA 1.250 56.129 54.840 0.064 0.000 0.747 315 L CB -0.367 41.735 42.059 0.071 0.000 0.896 315 L HN 0.184 nan 8.230 nan 0.000 0.432 316 I N -0.551 120.060 120.570 0.068 0.000 2.252 316 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 316 I C 2.425 178.678 176.117 0.226 0.000 1.102 316 I CA 1.278 62.655 61.300 0.128 0.000 1.385 316 I CB -0.306 37.784 38.000 0.150 0.000 1.064 316 I HN 0.260 nan 8.210 nan 0.000 0.414 317 E N 0.936 121.217 120.200 0.134 0.000 2.077 317 E HA -0.212 4.134 4.350 -0.005 0.000 0.193 317 E C 2.298 178.965 176.600 0.112 0.000 0.989 317 E CA 1.313 57.779 56.400 0.110 0.000 0.800 317 E CB -0.100 29.576 29.700 -0.039 0.000 0.746 317 E HN 0.491 nan 8.360 nan 0.000 0.452 318 I N 0.737 121.341 120.570 0.057 0.000 2.226 318 I HA -0.196 3.971 4.170 -0.005 0.000 0.245 318 I C 2.552 178.714 176.117 0.075 0.000 1.100 318 I CA 1.152 62.490 61.300 0.063 0.000 1.374 318 I CB -0.542 37.497 38.000 0.064 0.000 1.057 318 I HN 0.168 nan 8.210 nan 0.000 0.413 319 G N 0.570 109.399 108.800 0.048 0.000 2.440 319 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.218 319 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.218 319 G C 1.565 176.412 174.900 -0.088 0.000 1.154 319 G CA 0.618 45.691 45.100 -0.045 0.000 0.767 319 G HN 0.253 nan 8.290 nan 0.000 0.552 320 F N 1.117 121.076 119.950 0.015 0.000 2.186 320 F HA -0.009 4.515 4.527 -0.005 0.000 0.299 320 F C 2.632 178.448 175.800 0.026 0.000 1.090 320 F CA 1.359 59.367 58.000 0.014 0.000 1.307 320 F CB -0.224 38.773 39.000 -0.004 0.000 1.019 320 F HN 0.158 nan 8.300 nan 0.000 0.489 321 N N 0.304 119.127 118.700 0.206 0.000 2.120 321 N HA -0.172 4.565 4.740 -0.005 0.000 0.188 321 N C 1.875 177.491 175.510 0.178 0.000 1.024 321 N CA 0.920 54.062 53.050 0.152 0.000 0.852 321 N CB -0.258 38.303 38.487 0.124 0.000 1.003 321 N HN 0.227 nan 8.380 nan 0.000 0.424 322 L N 1.032 122.355 121.223 0.165 0.000 2.046 322 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 322 L C 2.380 179.364 176.870 0.191 0.000 1.077 322 L CA 0.879 55.840 54.840 0.203 0.000 0.747 322 L CB -0.298 41.824 42.059 0.106 0.000 0.896 322 L HN 0.289 nan 8.230 nan 0.000 0.432 323 L N -0.317 120.964 121.223 0.098 0.000 1.988 323 L HA -0.247 4.090 4.340 -0.005 0.000 0.207 323 L C 2.684 179.608 176.870 0.090 0.000 1.071 323 L CA 1.632 56.514 54.840 0.069 0.000 0.744 323 L CB -0.193 41.849 42.059 -0.027 0.000 0.893 323 L HN 0.229 nan 8.230 nan 0.000 0.433 324 K N -0.070 120.389 120.400 0.098 0.000 2.032 324 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 324 K C 1.615 178.210 176.600 -0.009 0.000 1.048 324 K CA 2.266 58.590 56.287 0.062 0.000 0.927 324 K CB -0.201 32.343 32.500 0.074 0.000 0.712 324 K HN 0.439 nan 8.250 nan 0.000 0.441 325 N N -1.536 117.127 118.700 -0.062 0.000 2.405 325 N HA 0.014 4.751 4.740 -0.005 0.000 0.175 325 N C 0.579 175.736 175.510 -0.588 0.000 1.051 325 N CA 0.494 53.340 53.050 -0.340 0.000 0.899 325 N CB 0.425 38.643 38.487 -0.448 0.000 1.000 325 N HN 0.154 nan 8.380 nan 0.000 0.451 326 Y N -1.404 118.965 120.300 0.115 0.000 2.563 326 Y HA 0.333 4.880 4.550 -0.005 0.000 0.250 326 Y C 1.411 177.529 175.900 0.363 0.000 1.126 326 Y CA -0.244 57.979 58.100 0.205 0.000 1.231 326 Y CB 1.170 39.659 38.460 0.048 0.000 1.288 326 Y HN -0.023 nan 8.280 nan 0.000 0.537 327 G N 1.601 110.590 108.800 0.316 0.000 2.166 327 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.260 327 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.260 327 G C 0.079 175.158 174.900 0.298 0.000 0.986 327 G CA 0.310 45.550 45.100 0.235 0.000 0.683 327 G HN 0.350 nan 8.290 nan 0.000 0.527 328 I N 1.047 121.822 120.570 0.342 0.000 2.396 328 I HA 0.324 4.491 4.170 -0.005 0.000 0.289 328 I C 0.815 176.998 176.117 0.109 0.000 1.056 328 I CA -0.427 61.029 61.300 0.260 0.000 1.365 328 I CB 0.774 38.904 38.000 0.216 0.000 1.407 328 I HN 0.006 nan 8.210 nan 0.000 0.509 329 I N 6.806 127.417 120.570 0.068 0.000 2.331 329 I HA 0.312 4.479 4.170 -0.005 0.000 0.292 329 I C 0.589 176.688 176.117 -0.030 0.000 0.998 329 I CA -0.018 61.278 61.300 -0.007 0.000 1.267 329 I CB 1.237 39.228 38.000 -0.015 0.000 1.386 329 I HN 0.654 nan 8.210 nan 0.000 0.476 330 T N 1.879 116.392 114.554 -0.068 0.000 2.669 330 T HA 0.556 4.903 4.350 -0.005 0.000 0.283 330 T C 0.717 175.362 174.700 -0.091 0.000 1.019 330 T CA -0.661 61.392 62.100 -0.078 0.000 1.039 330 T CB 1.212 70.032 68.868 -0.080 0.000 1.374 330 T HN 0.324 nan 8.240 nan 0.000 0.523 331 I N 1.075 121.598 120.570 -0.078 0.000 2.494 331 I HA -0.003 4.164 4.170 -0.005 0.000 0.250 331 I C 3.018 179.091 176.117 -0.073 0.000 1.112 331 I CA 1.301 62.561 61.300 -0.066 0.000 1.438 331 I CB -0.562 37.411 38.000 -0.045 0.000 1.111 331 I HN 0.977 nan 8.210 nan 0.000 0.431 332 T N -1.156 113.359 114.554 -0.066 0.000 2.848 332 T HA -0.214 4.133 4.350 -0.005 0.000 0.269 332 T C 1.832 176.470 174.700 -0.103 0.000 1.081 332 T CA 1.394 63.464 62.100 -0.051 0.000 1.125 332 T CB -0.979 67.873 68.868 -0.027 0.000 0.848 332 T HN 0.212 nan 8.240 nan 0.000 0.503 333 V N 0.886 120.657 119.914 -0.239 0.000 3.141 333 V HA 0.348 4.464 4.120 -0.005 0.000 0.265 333 V C 1.731 177.641 176.094 -0.308 0.000 1.126 333 V CA 0.548 62.514 62.300 -0.556 0.000 1.141 333 V CB -1.144 30.262 31.823 -0.695 0.000 0.743 333 V HN 0.873 nan 8.190 nan 0.000 0.492 334 A N -0.363 122.386 122.820 -0.117 0.000 2.249 334 A HA 0.634 4.951 4.320 -0.005 0.000 0.281 334 A C 0.789 178.398 177.584 0.040 0.000 1.127 334 A CA 0.193 52.218 52.037 -0.021 0.000 0.833 334 A CB 0.070 19.056 19.000 -0.023 0.000 1.140 334 A HN 0.519 nan 8.150 nan 0.000 0.502 335 G N 0.651 109.481 108.800 0.049 0.000 2.394 335 G HA2 0.535 4.491 3.960 -0.005 0.000 0.298 335 G HA3 0.535 4.491 3.960 -0.005 0.000 0.298 335 G C 0.369 175.290 174.900 0.035 0.000 1.087 335 G CA 0.341 45.474 45.100 0.055 0.000 1.035 335 G HN 1.650 nan 8.290 nan 0.000 0.420 336 M N 1.457 121.080 119.600 0.039 0.000 7.319 336 M HA -0.193 4.283 4.480 -0.005 0.000 0.218 336 M C -2.374 173.938 176.300 0.021 0.000 0.480 336 M CA 0.261 55.579 55.300 0.029 0.000 1.311 336 M CB -2.061 30.553 32.600 0.025 0.000 0.421 336 M HN 0.391 nan 8.290 nan 0.000 0.206 337 P HA 0.507 nan 4.420 nan 0.000 0.330 337 P C 1.091 178.396 177.300 0.009 0.000 1.414 337 P CA 1.336 64.444 63.100 0.013 0.000 0.878 337 P CB 0.237 31.946 31.700 0.015 0.000 2.176 338 G N -1.353 107.452 108.800 0.008 0.000 2.345 338 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.218 338 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.218 338 G C 0.131 175.033 174.900 0.003 0.000 1.058 338 G CA 0.179 45.282 45.100 0.005 0.000 0.632 338 G HN 0.863 nan 8.290 nan 0.000 0.508 339 A N -0.574 122.247 122.820 0.003 0.000 2.402 339 A HA 0.919 5.236 4.320 -0.005 0.000 0.291 339 A C 1.237 178.821 177.584 0.000 0.000 1.051 339 A CA 1.385 53.422 52.037 0.001 0.000 0.716 339 A CB 0.990 19.990 19.000 -0.001 0.000 1.223 339 A HN 2.336 nan 8.150 nan 0.000 0.425 340 S N 2.586 118.287 115.700 0.002 0.000 1.988 340 S HA -0.467 4.000 4.470 -0.005 0.000 0.231 340 S C 1.525 176.130 174.600 0.008 0.000 0.994 340 S CA 2.966 61.167 58.200 0.003 0.000 1.876 340 S CB -1.400 61.797 63.200 -0.006 0.000 2.008 340 S HN 2.623 nan 8.310 nan 0.000 0.530 341 K N 0.692 121.096 120.400 0.007 0.000 5.503 341 K HA -0.242 4.074 4.320 -0.005 0.000 0.447 341 K C 0.564 177.175 176.600 0.018 0.000 0.396 341 K CA 3.073 59.368 56.287 0.014 0.000 1.904 341 K CB -2.406 30.107 32.500 0.022 0.000 0.786 341 K HN 1.985 nan 8.250 nan 0.000 0.639 342 S N 0.547 116.260 115.700 0.021 0.000 2.576 342 S HA 0.235 4.702 4.470 -0.005 0.000 0.272 342 S C 0.348 174.953 174.600 0.009 0.000 1.352 342 S CA -0.132 58.086 58.200 0.029 0.000 1.021 342 S CB 0.961 64.183 63.200 0.037 0.000 0.887 342 S HN 0.453 nan 8.310 nan 0.000 0.542 343 L N 2.155 123.389 121.223 0.018 0.000 2.342 343 L HA 0.393 4.729 4.340 -0.005 0.000 0.285 343 L C 0.427 177.258 176.870 -0.065 0.000 1.095 343 L CA 0.106 54.937 54.840 -0.015 0.000 0.843 343 L CB 0.057 42.126 42.059 0.017 0.000 1.201 343 L HN 0.794 nan 8.230 nan 0.000 0.445 344 R N 5.702 126.135 120.500 -0.112 0.000 2.393 344 R HA 0.546 4.883 4.340 -0.005 0.000 0.310 344 R C -1.299 174.824 176.300 -0.294 0.000 0.968 344 R CA -0.786 55.202 56.100 -0.188 0.000 0.867 344 R CB 0.974 31.201 30.300 -0.122 0.000 1.124 344 R HN 0.551 nan 8.270 nan 0.000 0.450 345 I N 3.885 124.138 120.570 -0.528 0.000 2.355 345 I HA 0.195 4.362 4.170 -0.005 0.000 0.288 345 I C -0.560 175.274 176.117 -0.472 0.000 0.999 345 I CA -0.616 60.320 61.300 -0.607 0.000 1.163 345 I CB 1.410 38.738 38.000 -1.120 0.000 1.316 345 I HN 0.625 nan 8.210 nan 0.000 0.454 346 D N 7.139 127.367 120.400 -0.287 0.000 2.454 346 D HA 0.274 4.911 4.640 -0.005 0.000 0.225 346 D C 0.809 176.996 176.300 -0.188 0.000 1.081 346 D CA -0.368 53.503 54.000 -0.214 0.000 0.864 346 D CB 1.205 41.918 40.800 -0.146 0.000 1.040 346 D HN 0.408 nan 8.370 nan 0.000 0.517 347 L N 2.734 123.838 121.223 -0.198 0.000 2.622 347 L HA -0.039 4.298 4.340 -0.005 0.000 0.233 347 L C 2.257 179.043 176.870 -0.141 0.000 1.156 347 L CA 0.840 55.596 54.840 -0.139 0.000 0.866 347 L CB -0.339 41.667 42.059 -0.089 0.000 0.980 347 L HN 0.438 nan 8.230 nan 0.000 0.448 348 T N -4.876 109.563 114.554 -0.192 0.000 3.088 348 T HA 0.042 4.389 4.350 -0.005 0.000 0.259 348 T C 1.013 175.663 174.700 -0.083 0.000 1.122 348 T CA -0.155 61.842 62.100 -0.172 0.000 1.095 348 T CB -0.139 68.581 68.868 -0.246 0.000 0.930 348 T HN 0.118 nan 8.240 nan 0.000 0.508 349 S N 1.841 117.498 115.700 -0.071 0.000 2.552 349 S HA 0.168 4.635 4.470 -0.005 0.000 0.289 349 S C 1.318 175.910 174.600 -0.013 0.000 1.304 349 S CA -0.536 57.644 58.200 -0.033 0.000 1.063 349 S CB 0.956 64.138 63.200 -0.030 0.000 0.848 349 S HN 0.478 nan 8.310 nan 0.000 0.499 350 R N 2.034 122.535 120.500 0.002 0.000 2.103 350 R HA -0.188 4.149 4.340 -0.005 0.000 0.242 350 R C 0.866 177.182 176.300 0.026 0.000 1.142 350 R CA 1.890 57.995 56.100 0.009 0.000 0.960 350 R CB -0.209 30.096 30.300 0.009 0.000 0.858 350 R HN 0.625 nan 8.270 nan 0.000 0.439 351 D N -0.063 120.367 120.400 0.050 0.000 2.219 351 D HA -0.097 4.540 4.640 -0.005 0.000 0.205 351 D C 1.591 177.954 176.300 0.104 0.000 0.970 351 D CA 1.188 55.258 54.000 0.117 0.000 0.851 351 D CB -0.156 40.745 40.800 0.168 0.000 0.943 351 D HN 0.384 nan 8.370 nan 0.000 0.488 352 A N 0.964 123.807 122.820 0.038 0.000 2.076 352 A HA -0.210 4.107 4.320 -0.005 0.000 0.220 352 A C 1.912 179.491 177.584 -0.008 0.000 1.160 352 A CA 1.201 53.238 52.037 -0.001 0.000 0.653 352 A CB -0.479 18.512 19.000 -0.014 0.000 0.801 352 A HN 0.253 nan 8.150 nan 0.000 0.455 353 E N -0.604 119.597 120.200 0.002 0.000 2.338 353 E HA -0.100 4.246 4.350 -0.005 0.000 0.197 353 E C 1.569 178.163 176.600 -0.010 0.000 1.007 353 E CA 0.435 56.833 56.400 -0.004 0.000 0.849 353 E CB -0.024 29.675 29.700 -0.003 0.000 0.774 353 E HN 0.407 nan 8.360 nan 0.000 0.506 354 R N 0.638 121.137 120.500 -0.002 0.000 2.317 354 R HA 0.200 4.536 4.340 -0.005 0.000 0.208 354 R C 0.837 177.059 176.300 -0.131 0.000 0.914 354 R CA 0.278 56.377 56.100 -0.002 0.000 1.060 354 R CB 0.086 30.465 30.300 0.132 0.000 1.015 354 R HN 0.269 nan 8.270 nan 0.000 0.498 355 I N -1.304 119.146 120.570 -0.200 0.000 2.686 355 I HA 0.374 4.541 4.170 -0.005 0.000 0.295 355 I C -0.904 175.151 176.117 -0.103 0.000 1.114 355 I CA -1.515 59.604 61.300 -0.302 0.000 1.038 355 I CB 2.217 39.849 38.000 -0.615 0.000 1.238 355 I HN -0.241 nan 8.210 nan 0.000 0.420 356 D N 2.347 122.718 120.400 -0.048 0.000 2.387 356 D HA 0.181 4.818 4.640 -0.005 0.000 0.251 356 D C 0.298 176.639 176.300 0.069 0.000 1.141 356 D CA -0.273 53.733 54.000 0.010 0.000 0.987 356 D CB 0.741 41.538 40.800 -0.005 0.000 1.116 356 D HN 0.534 nan 8.370 nan 0.000 0.491 357 D N -0.596 119.812 120.400 0.014 0.000 2.123 357 D HA -0.168 4.469 4.640 -0.005 0.000 0.196 357 D C 1.444 177.695 176.300 -0.082 0.000 0.992 357 D CA 0.912 54.867 54.000 -0.076 0.000 0.833 357 D CB -0.218 40.299 40.800 -0.471 0.000 0.954 357 D HN 0.334 nan 8.370 nan 0.000 0.455 358 N N -0.261 118.393 118.700 -0.077 0.000 2.094 358 N HA -0.205 4.532 4.740 -0.005 0.000 0.191 358 N C 1.742 177.254 175.510 0.003 0.000 1.023 358 N CA 0.723 53.742 53.050 -0.053 0.000 0.857 358 N CB -0.496 37.971 38.487 -0.034 0.000 1.013 358 N HN 0.313 nan 8.380 nan 0.000 0.426 359 Y N 1.328 121.588 120.300 -0.066 0.000 2.181 359 Y HA -0.072 4.474 4.550 -0.007 0.000 0.288 359 Y C 2.265 178.103 175.900 -0.102 0.000 1.146 359 Y CA 1.398 59.448 58.100 -0.084 0.000 1.164 359 Y CB -0.254 38.145 38.460 -0.101 0.000 0.982 359 Y HN 0.019 nan 8.280 nan 0.000 0.515 360 I N -0.903 119.754 120.570 0.146 0.000 2.202 360 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 360 I C 2.273 178.441 176.117 0.084 0.000 1.091 360 I CA 1.359 62.745 61.300 0.143 0.000 1.368 360 I CB -0.368 37.833 38.000 0.334 0.000 1.058 360 I HN 0.252 nan 8.210 nan 0.000 0.410 361 I N 0.922 121.582 120.570 0.150 0.000 2.252 361 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 361 I C 2.486 178.541 176.117 -0.103 0.000 1.102 361 I CA 1.676 63.013 61.300 0.061 0.000 1.385 361 I CB -0.422 37.585 38.000 0.012 0.000 1.064 361 I HN 0.054 nan 8.210 nan 0.000 0.414 362 K N 0.953 121.240 120.400 -0.189 0.000 2.057 362 K HA -0.124 4.192 4.320 -0.005 0.000 0.207 362 K C 2.036 178.349 176.600 -0.478 0.000 1.049 362 K CA 1.498 57.623 56.287 -0.271 0.000 0.931 362 K CB -0.316 32.032 32.500 -0.254 0.000 0.714 362 K HN 0.408 nan 8.250 nan 0.000 0.440 363 A N 1.453 123.820 122.820 -0.754 0.000 1.902 363 A HA -0.127 4.189 4.320 -0.005 0.000 0.217 363 A C 2.296 179.606 177.584 -0.457 0.000 1.181 363 A CA 1.411 52.760 52.037 -1.147 0.000 0.623 363 A CB -0.497 17.902 19.000 -1.002 0.000 0.818 363 A HN 0.321 nan 8.150 nan 0.000 0.443 364 I N -0.632 119.805 120.570 -0.220 0.000 2.142 364 I HA -0.215 3.952 4.170 -0.005 0.000 0.240 364 I C 2.409 178.504 176.117 -0.035 0.000 1.078 364 I CA 1.218 62.485 61.300 -0.054 0.000 1.343 364 I CB -0.329 37.697 38.000 0.044 0.000 1.046 364 I HN 0.162 nan 8.210 nan 0.000 0.405 365 V N 0.440 120.315 119.914 -0.066 0.000 2.255 365 V HA -0.296 3.821 4.120 -0.005 0.000 0.247 365 V C 2.466 178.563 176.094 0.004 0.000 1.051 365 V CA 2.013 64.295 62.300 -0.030 0.000 1.018 365 V CB -0.590 31.202 31.823 -0.051 0.000 0.641 365 V HN 0.360 nan 8.190 nan 0.000 0.445 366 E N 0.277 120.462 120.200 -0.025 0.000 2.110 366 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 366 E C 2.407 179.073 176.600 0.109 0.000 0.988 366 E CA 1.473 57.905 56.400 0.054 0.000 0.804 366 E CB -0.326 29.432 29.700 0.096 0.000 0.745 366 E HN 0.563 nan 8.360 nan 0.000 0.458 367 S N -0.299 115.461 115.700 0.099 0.000 2.402 367 S HA -0.048 4.419 4.470 -0.005 0.000 0.229 367 S C 1.918 176.582 174.600 0.107 0.000 1.021 367 S CA 0.759 59.035 58.200 0.126 0.000 0.974 367 S CB -0.134 63.139 63.200 0.122 0.000 0.800 367 S HN 0.246 nan 8.310 nan 0.000 0.484 368 I N 1.162 121.806 120.570 0.123 0.000 2.233 368 I HA -0.144 4.022 4.170 -0.005 0.000 0.243 368 I C 2.461 178.741 176.117 0.272 0.000 1.093 368 I CA 1.064 62.489 61.300 0.207 0.000 1.380 368 I CB -0.263 37.869 38.000 0.221 0.000 1.067 368 I HN 0.163 nan 8.210 nan 0.000 0.413 369 K N 0.431 120.949 120.400 0.196 0.000 2.074 369 K HA -0.222 4.095 4.320 -0.005 0.000 0.209 369 K C 2.250 178.945 176.600 0.157 0.000 1.048 369 K CA 1.661 58.060 56.287 0.187 0.000 0.926 369 K CB -0.126 32.443 32.500 0.114 0.000 0.713 369 K HN 0.243 nan 8.250 nan 0.000 0.444 370 M N -0.232 119.430 119.600 0.104 0.000 2.159 370 M HA -0.156 4.321 4.480 -0.005 0.000 0.263 370 M C 1.974 178.272 176.300 -0.003 0.000 1.063 370 M CA 1.531 56.866 55.300 0.057 0.000 1.110 370 M CB -0.103 32.532 32.600 0.059 0.000 1.374 370 M HN 0.213 nan 8.290 nan 0.000 0.411 371 A N -1.103 121.679 122.820 -0.063 0.000 2.119 371 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 371 A C 1.002 178.265 177.584 -0.536 0.000 1.153 371 A CA 0.885 52.736 52.037 -0.309 0.000 0.692 371 A CB -0.555 18.187 19.000 -0.431 0.000 0.799 371 A HN 0.553 nan 8.150 nan 0.000 0.458 372 F N 0.213 120.184 119.950 0.034 0.000 2.791 372 F HA 0.244 4.767 4.527 -0.006 0.000 0.308 372 F C 0.360 176.179 175.800 0.033 0.000 1.138 372 F CA -0.551 57.472 58.000 0.037 0.000 1.294 372 F CB 0.456 39.494 39.000 0.062 0.000 0.975 372 F HN -0.097 nan 8.300 nan 0.000 0.512 373 K N 1.102 121.573 120.400 0.118 0.000 2.447 373 K HA 0.167 4.483 4.320 -0.005 0.000 0.281 373 K C 0.735 177.382 176.600 0.079 0.000 1.031 373 K CA -0.040 56.298 56.287 0.084 0.000 1.019 373 K CB 0.709 33.234 32.500 0.041 0.000 0.918 373 K HN 0.112 nan 8.250 nan 0.000 0.476 374 S N 0.000 115.748 115.700 0.080 0.000 2.498 374 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 374 S CA 0.000 58.242 58.200 0.069 0.000 1.107 374 S CB 0.000 63.238 63.200 0.063 0.000 0.593 374 S HN 0.000 nan 8.310 nan 0.000 0.517