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 3dpc_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEMPVLENRA AQGDITAPGG ARRLTGDQTA ALRDSLSDKP AKNIILLIGD DATA SEQUENCE GMGDSEITAA RNYAEGAGGF FKGIDALPLT GQYTHYALNK KTGKPDYVTD DATA SEQUENCE LAASATAWST GVKTYNGALG VDIHEKDHPT ILEMAKAAGL ATGNVSTAEL DATA SEQUENCE QDATPAALVA HVTSRKcYGP SATSEKcPGN ALEKGGKGSI TEQLLNARAD DATA SEQUENCE VTLGGGAKTF AETATAGEWQ GKTLREQAQA RGYQLVSDAA SLNSVTEANQ DATA SEQUENCE QKPLLGLFAD GNMPVRWLGP KATYHGNIDK PAVTcTPNPQ RNDSVPTLAQ DATA SEQUENCE MTDKAIELLS KNEKGFFLQV EGASIDKQDH AANPcGQIGE TVDLDEAVQR DATA SEQUENCE ALEFAKKEGN TLVIVTADHA HASQIVAPDT KAPGLTQALN TKDGAVMVMS DATA SEQUENCE YGNSEEDSQE HTGSQLRIAA YGPHAANVVG LTDQTDLFYT MKAALGLKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 3 E N 2.328 122.528 120.200 -0.001 0.000 2.266 3 E HA 0.437 4.792 4.350 0.008 0.000 0.277 3 E C -0.439 176.180 176.600 0.032 0.000 1.018 3 E CA -0.685 55.721 56.400 0.010 0.000 0.840 3 E CB 1.041 30.752 29.700 0.019 0.000 1.082 3 E HN 0.351 nan 8.360 nan 0.000 0.395 4 M N 6.280 125.907 119.600 0.045 0.000 2.194 4 M HA 0.214 4.698 4.480 0.008 0.000 0.347 4 M C -2.008 174.457 176.300 0.275 0.000 1.439 4 M CA -1.594 53.763 55.300 0.094 0.000 1.131 4 M CB 0.853 33.408 32.600 -0.075 0.000 1.733 4 M HN 0.275 nan 8.290 nan 0.000 0.467 5 P HA 0.247 nan 4.420 nan 0.000 0.277 5 P C -1.085 176.299 177.300 0.139 0.000 1.240 5 P CA -0.447 62.739 63.100 0.144 0.000 0.798 5 P CB 1.016 32.763 31.700 0.079 0.000 0.979 6 V N 0.416 120.317 119.914 -0.021 0.000 2.555 6 V HA 0.407 4.531 4.120 0.008 0.000 0.302 6 V C 0.091 176.188 176.094 0.005 0.000 1.038 6 V CA -1.228 61.005 62.300 -0.112 0.000 0.887 6 V CB 1.205 32.861 31.823 -0.280 0.000 0.991 6 V HN 0.305 nan 8.190 nan 0.000 0.434 7 L N 2.837 124.100 121.223 0.066 0.000 2.654 7 L HA 0.129 4.474 4.340 0.008 0.000 0.271 7 L C 1.535 178.489 176.870 0.140 0.000 1.169 7 L CA 0.225 55.123 54.840 0.097 0.000 0.947 7 L CB -0.013 42.141 42.059 0.158 0.000 1.232 7 L HN 0.857 nan 8.230 nan 0.000 0.486 8 E N 2.449 122.671 120.200 0.038 0.000 2.047 8 E HA -0.125 4.230 4.350 0.008 0.000 0.191 8 E C 0.374 176.985 176.600 0.018 0.000 0.987 8 E CA 1.095 57.524 56.400 0.049 0.000 0.799 8 E CB 0.213 29.913 29.700 0.000 0.000 0.752 8 E HN 0.623 nan 8.360 nan 0.000 0.449 9 N N -0.570 117.968 118.700 -0.270 0.000 2.699 9 N HA 0.139 4.884 4.740 0.008 0.000 0.271 9 N C -1.555 173.427 175.510 -0.881 0.000 1.216 9 N CA -0.211 52.477 53.050 -0.603 0.000 0.844 9 N CB 0.601 38.952 38.487 -0.227 0.000 1.462 9 N HN -0.125 nan 8.380 nan 0.000 0.555 10 R N 1.852 121.260 120.500 -1.821 0.000 3.130 10 R HA 0.505 4.850 4.340 0.008 0.000 0.348 10 R C -0.452 175.552 176.300 -0.495 0.000 1.241 10 R CA -0.360 55.197 56.100 -0.906 0.000 1.141 10 R CB 0.677 30.633 30.300 -0.573 0.000 1.453 10 R HN 0.477 nan 8.270 nan 0.000 0.590 11 A N 0.482 123.096 122.820 -0.344 0.000 2.281 11 A HA 0.740 5.065 4.320 0.008 0.000 0.329 11 A C 0.041 177.580 177.584 -0.075 0.000 1.122 11 A CA -0.594 51.402 52.037 -0.069 0.000 0.850 11 A CB 0.829 19.837 19.000 0.013 0.000 1.207 11 A HN 0.420 nan 8.150 nan 0.000 0.495 12 A N 0.460 123.259 122.820 -0.034 0.000 2.567 12 A HA 0.248 4.573 4.320 0.008 0.000 0.240 12 A C 0.874 178.433 177.584 -0.041 0.000 1.053 12 A CA -0.019 51.997 52.037 -0.034 0.000 0.755 12 A CB 0.048 19.035 19.000 -0.021 0.000 0.978 12 A HN 0.758 nan 8.150 nan 0.000 0.507 13 Q N 1.394 121.167 119.800 -0.045 0.000 2.369 13 Q HA 0.060 4.405 4.340 0.008 0.000 0.206 13 Q C 1.090 177.072 176.000 -0.030 0.000 0.963 13 Q CA 1.354 57.131 55.803 -0.043 0.000 0.894 13 Q CB 0.084 28.796 28.738 -0.044 0.000 0.965 13 Q HN 0.988 nan 8.270 nan 0.000 0.475 14 G N -0.204 108.581 108.800 -0.025 0.000 2.899 14 G HA2 0.024 3.989 3.960 0.008 0.000 0.137 14 G HA3 0.024 3.989 3.960 0.008 0.000 0.137 14 G C -1.525 173.365 174.900 -0.017 0.000 1.198 14 G CA -0.423 44.665 45.100 -0.019 0.000 1.126 14 G HN 0.079 nan 8.290 nan 0.000 0.589 15 D N 1.727 122.118 120.400 -0.015 0.000 2.383 15 D HA 0.142 4.786 4.640 0.008 0.000 0.245 15 D C 2.092 178.385 176.300 -0.012 0.000 1.263 15 D CA -0.416 53.577 54.000 -0.013 0.000 0.936 15 D CB -0.129 40.664 40.800 -0.011 0.000 1.053 15 D HN 0.487 nan 8.370 nan 0.000 0.507 16 I N 1.154 121.717 120.570 -0.013 0.000 2.761 16 I HA -0.223 3.951 4.170 0.008 0.000 0.266 16 I C 1.306 177.417 176.117 -0.010 0.000 1.239 16 I CA 1.417 62.710 61.300 -0.012 0.000 1.451 16 I CB -0.757 37.235 38.000 -0.012 0.000 1.096 16 I HN 0.295 nan 8.210 nan 0.000 0.465 17 T N -1.424 113.124 114.554 -0.009 0.000 3.081 17 T HA 0.503 4.858 4.350 0.008 0.000 0.255 17 T C 0.863 175.559 174.700 -0.007 0.000 1.113 17 T CA 0.206 62.301 62.100 -0.008 0.000 1.082 17 T CB -0.128 68.735 68.868 -0.008 0.000 0.939 17 T HN 0.462 nan 8.240 nan 0.000 0.506 18 A N 1.949 124.764 122.820 -0.008 0.000 2.269 18 A HA 0.738 5.063 4.320 0.008 0.000 0.327 18 A C -2.690 174.889 177.584 -0.008 0.000 1.112 18 A CA -2.166 49.866 52.037 -0.008 0.000 0.865 18 A CB 0.158 19.153 19.000 -0.008 0.000 1.227 18 A HN 0.190 nan 8.150 nan 0.000 0.498 19 P HA 0.312 nan 4.420 nan 0.000 0.267 19 P C 0.874 178.169 177.300 -0.009 0.000 1.209 19 P CA 1.778 64.874 63.100 -0.007 0.000 0.763 19 P CB 0.685 32.381 31.700 -0.006 0.000 0.816 20 G N 3.154 111.948 108.800 -0.009 0.000 2.189 20 G HA2 -0.312 3.652 3.960 0.008 0.000 0.267 20 G HA3 -0.312 3.652 3.960 0.008 0.000 0.267 20 G C 1.285 176.176 174.900 -0.014 0.000 0.975 20 G CA 0.404 45.498 45.100 -0.012 0.000 0.644 20 G HN 0.726 nan 8.290 nan 0.000 0.537 21 G N 0.211 109.003 108.800 -0.013 0.000 2.471 21 G HA2 0.283 4.247 3.960 0.008 0.000 0.219 21 G HA3 0.283 4.247 3.960 0.008 0.000 0.219 21 G C 1.597 176.487 174.900 -0.017 0.000 1.125 21 G CA 1.875 46.966 45.100 -0.015 0.000 0.775 21 G HN 1.593 nan 8.290 nan 0.000 0.548 22 A N -0.029 122.782 122.820 -0.015 0.000 2.275 22 A HA 0.382 4.707 4.320 0.008 0.000 0.212 22 A C 1.303 178.876 177.584 -0.017 0.000 1.201 22 A CA -0.448 51.580 52.037 -0.014 0.000 0.843 22 A CB 0.003 18.997 19.000 -0.009 0.000 0.873 22 A HN 0.311 nan 8.150 nan 0.000 0.492 23 R N -0.052 120.436 120.500 -0.020 0.000 2.640 23 R HA 0.182 4.527 4.340 0.008 0.000 0.270 23 R C 0.577 176.854 176.300 -0.038 0.000 1.024 23 R CA 0.218 56.303 56.100 -0.025 0.000 1.085 23 R CB 0.361 30.646 30.300 -0.025 0.000 0.963 23 R HN 0.357 nan 8.270 nan 0.000 0.426 24 R N 1.745 122.219 120.500 -0.042 0.000 2.335 24 R HA 0.215 4.560 4.340 0.008 0.000 0.210 24 R C 0.072 176.319 176.300 -0.088 0.000 0.892 24 R CA 0.108 56.165 56.100 -0.072 0.000 1.048 24 R CB 0.427 30.694 30.300 -0.055 0.000 1.067 24 R HN 0.375 nan 8.270 nan 0.000 0.524 25 L N 0.242 121.430 121.223 -0.059 0.000 2.334 25 L HA 0.325 4.670 4.340 0.008 0.000 0.272 25 L C 1.113 177.954 176.870 -0.048 0.000 1.020 25 L CA -0.350 54.457 54.840 -0.054 0.000 0.812 25 L CB 1.959 43.999 42.059 -0.033 0.000 1.264 25 L HN 0.038 nan 8.230 nan 0.000 0.439 26 T N -2.837 111.689 114.554 -0.047 0.000 3.040 26 T HA 0.485 4.840 4.350 0.008 0.000 0.266 26 T C 0.395 175.078 174.700 -0.028 0.000 1.005 26 T CA 0.149 62.225 62.100 -0.039 0.000 0.906 26 T CB 0.644 69.485 68.868 -0.044 0.000 1.082 26 T HN 0.802 nan 8.240 nan 0.000 0.531 27 G N 0.358 109.143 108.800 -0.025 0.000 2.430 27 G HA2 0.415 4.380 3.960 0.008 0.000 0.300 27 G HA3 0.415 4.380 3.960 0.008 0.000 0.300 27 G C -2.070 172.821 174.900 -0.014 0.000 1.330 27 G CA -0.829 44.260 45.100 -0.018 0.000 0.813 27 G HN 0.169 nan 8.290 nan 0.000 0.487 28 D N -0.653 119.741 120.400 -0.010 0.000 2.449 28 D HA 0.289 4.934 4.640 0.008 0.000 0.236 28 D C 1.084 177.381 176.300 -0.005 0.000 1.149 28 D CA 0.381 54.378 54.000 -0.006 0.000 0.878 28 D CB 0.840 41.637 40.800 -0.004 0.000 1.198 28 D HN 0.204 nan 8.370 nan 0.000 0.446 29 Q N 1.546 121.345 119.800 -0.001 0.000 2.217 29 Q HA 0.036 4.381 4.340 0.008 0.000 0.217 29 Q C 1.636 177.640 176.000 0.006 0.000 0.844 29 Q CA 0.156 55.961 55.803 0.002 0.000 0.957 29 Q CB 0.397 29.138 28.738 0.005 0.000 1.127 29 Q HN 0.556 nan 8.270 nan 0.000 0.503 30 T N 1.453 116.009 114.554 0.005 0.000 2.699 30 T HA -0.212 4.143 4.350 0.008 0.000 0.268 30 T C 1.869 176.572 174.700 0.005 0.000 1.036 30 T CA 1.805 63.908 62.100 0.005 0.000 1.147 30 T CB -0.084 68.786 68.868 0.003 0.000 0.862 30 T HN 0.408 nan 8.240 nan 0.000 0.446 31 A N 1.407 124.229 122.820 0.003 0.000 1.898 31 A HA 0.219 4.543 4.320 0.008 0.000 0.216 31 A C 2.700 180.288 177.584 0.006 0.000 1.181 31 A CA 1.778 53.817 52.037 0.003 0.000 0.620 31 A CB -1.165 17.835 19.000 0.001 0.000 0.819 31 A HN 0.522 nan 8.150 nan 0.000 0.442 32 A N -0.700 122.125 122.820 0.009 0.000 1.908 32 A HA -0.054 4.270 4.320 0.008 0.000 0.218 32 A C 2.083 179.681 177.584 0.023 0.000 1.181 32 A CA 1.781 53.828 52.037 0.017 0.000 0.627 32 A CB -0.549 18.461 19.000 0.016 0.000 0.818 32 A HN 0.412 nan 8.150 nan 0.000 0.445 33 L N -0.610 120.624 121.223 0.019 0.000 2.027 33 L HA -0.081 4.264 4.340 0.008 0.000 0.206 33 L C 2.649 179.524 176.870 0.010 0.000 1.074 33 L CA 1.707 56.559 54.840 0.019 0.000 0.745 33 L CB -0.574 41.496 42.059 0.018 0.000 0.898 33 L HN 0.317 nan 8.230 nan 0.000 0.433 34 R N -0.394 120.108 120.500 0.004 0.000 2.091 34 R HA -0.184 4.160 4.340 0.008 0.000 0.238 34 R C 1.612 177.907 176.300 -0.009 0.000 1.136 34 R CA 1.634 57.731 56.100 -0.004 0.000 0.959 34 R CB -0.478 29.819 30.300 -0.004 0.000 0.856 34 R HN 0.375 nan 8.270 nan 0.000 0.437 35 D N -0.416 119.983 120.400 -0.002 0.000 2.350 35 D HA -0.045 4.600 4.640 0.008 0.000 0.216 35 D C 1.051 177.349 176.300 -0.003 0.000 0.968 35 D CA 0.912 54.911 54.000 -0.003 0.000 0.894 35 D CB 0.113 40.918 40.800 0.009 0.000 0.909 35 D HN 0.024 nan 8.370 nan 0.000 0.520 36 S N -0.550 115.151 115.700 0.002 0.000 2.556 36 S HA 0.200 4.675 4.470 0.008 0.000 0.216 36 S C 0.634 175.204 174.600 -0.050 0.000 0.970 36 S CA -0.207 57.992 58.200 -0.001 0.000 0.912 36 S CB 0.547 63.773 63.200 0.044 0.000 0.790 36 S HN 0.150 nan 8.310 nan 0.000 0.504 37 L N 1.446 122.638 121.223 -0.052 0.000 2.296 37 L HA 0.658 5.002 4.340 0.008 0.000 0.286 37 L C -0.154 176.656 176.870 -0.100 0.000 1.023 37 L CA -0.350 54.447 54.840 -0.071 0.000 0.812 37 L CB 1.729 43.762 42.059 -0.044 0.000 1.223 37 L HN -0.020 nan 8.230 nan 0.000 0.421 38 S N 0.726 116.337 115.700 -0.149 0.000 2.562 38 S HA 0.269 4.743 4.470 0.008 0.000 0.274 38 S C -0.585 173.835 174.600 -0.300 0.000 1.160 38 S CA -0.724 57.367 58.200 -0.182 0.000 0.933 38 S CB 1.356 64.449 63.200 -0.177 0.000 1.100 38 S HN 0.756 nan 8.310 nan 0.000 0.468 39 D N 2.930 123.157 120.400 -0.287 0.000 2.363 39 D HA 0.093 4.737 4.640 0.008 0.000 0.214 39 D C 0.567 176.628 176.300 -0.398 0.000 1.093 39 D CA -0.274 53.456 54.000 -0.451 0.000 0.837 39 D CB -0.048 40.652 40.800 -0.167 0.000 0.948 39 D HN 0.661 nan 8.370 nan 0.000 0.507 40 K N 1.325 121.565 120.400 -0.266 0.000 2.440 40 K HA 0.126 4.451 4.320 0.008 0.000 0.270 40 K C -2.225 174.326 176.600 -0.082 0.000 0.980 40 K CA -1.049 55.160 56.287 -0.129 0.000 0.953 40 K CB -0.090 32.346 32.500 -0.105 0.000 0.925 40 K HN -0.090 nan 8.250 nan 0.000 0.497 41 P HA -0.014 nan 4.420 nan 0.000 0.269 41 P C -0.956 176.383 177.300 0.065 0.000 1.209 41 P CA -0.161 63.016 63.100 0.129 0.000 0.776 41 P CB 0.866 32.606 31.700 0.067 0.000 0.876 42 A N 2.827 125.704 122.820 0.096 0.000 2.301 42 A HA 0.212 4.537 4.320 0.008 0.000 0.298 42 A C 1.372 178.942 177.584 -0.023 0.000 1.185 42 A CA -0.534 51.517 52.037 0.022 0.000 0.830 42 A CB 0.239 19.262 19.000 0.039 0.000 1.112 42 A HN 0.638 nan 8.150 nan 0.000 0.508 43 K N 1.520 121.886 120.400 -0.058 0.000 2.137 43 K HA 0.002 4.326 4.320 0.008 0.000 0.202 43 K C -0.048 176.468 176.600 -0.139 0.000 1.052 43 K CA 0.903 57.149 56.287 -0.069 0.000 0.961 43 K CB -0.005 32.460 32.500 -0.058 0.000 0.741 43 K HN 0.844 nan 8.250 nan 0.000 0.452 44 N N -0.166 118.402 118.700 -0.220 0.000 2.571 44 N HA 0.378 5.122 4.740 0.008 0.000 0.273 44 N C -1.154 174.202 175.510 -0.257 0.000 1.340 44 N CA -0.562 52.230 53.050 -0.431 0.000 0.789 44 N CB 1.975 39.861 38.487 -1.003 0.000 1.514 44 N HN -0.050 nan 8.380 nan 0.000 0.499 45 I N 1.170 121.593 120.570 -0.245 0.000 2.571 45 I HA 0.408 4.583 4.170 0.008 0.000 0.289 45 I C -0.929 175.081 176.117 -0.177 0.000 1.115 45 I CA -0.518 60.722 61.300 -0.100 0.000 1.045 45 I CB 2.270 40.315 38.000 0.075 0.000 1.238 45 I HN 0.294 nan 8.210 nan 0.000 0.424 46 I N 6.879 127.387 120.570 -0.104 0.000 2.411 46 I HA 0.278 4.453 4.170 0.008 0.000 0.284 46 I C -0.920 175.122 176.117 -0.125 0.000 1.012 46 I CA -0.717 60.518 61.300 -0.109 0.000 1.119 46 I CB 1.874 39.893 38.000 0.032 0.000 1.261 46 I HN 0.278 nan 8.210 nan 0.000 0.448 47 L N 8.238 129.337 121.223 -0.207 0.000 2.264 47 L HA 0.431 4.775 4.340 0.008 0.000 0.287 47 L C -0.809 175.968 176.870 -0.155 0.000 1.039 47 L CA -0.216 54.532 54.840 -0.154 0.000 0.829 47 L CB 0.584 42.578 42.059 -0.109 0.000 1.211 47 L HN 0.374 nan 8.230 nan 0.000 0.427 48 L N 6.536 127.675 121.223 -0.141 0.000 2.265 48 L HA 0.401 4.746 4.340 0.008 0.000 0.288 48 L C -0.174 176.593 176.870 -0.170 0.000 1.058 48 L CA -0.132 54.627 54.840 -0.135 0.000 0.809 48 L CB 1.171 43.162 42.059 -0.114 0.000 1.179 48 L HN 0.493 nan 8.230 nan 0.000 0.429 49 I N 3.037 123.513 120.570 -0.157 0.000 2.382 49 I HA 0.453 4.627 4.170 0.008 0.000 0.286 49 I C 0.564 176.616 176.117 -0.107 0.000 1.002 49 I CA -0.273 60.923 61.300 -0.174 0.000 1.135 49 I CB 1.648 39.539 38.000 -0.181 0.000 1.288 49 I HN 0.567 nan 8.210 nan 0.000 0.448 50 G N 4.652 113.389 108.800 -0.105 0.000 2.557 50 G HA2 0.350 4.315 3.960 0.008 0.000 0.310 50 G HA3 0.350 4.315 3.960 0.008 0.000 0.310 50 G C -0.735 174.121 174.900 -0.074 0.000 1.328 50 G CA -0.376 44.666 45.100 -0.097 0.000 0.945 50 G HN 0.583 nan 8.290 nan 0.000 0.494 51 D N 1.585 121.942 120.400 -0.071 0.000 2.458 51 D HA 0.373 5.018 4.640 0.008 0.000 0.243 51 D C 1.309 177.523 176.300 -0.144 0.000 1.146 51 D CA 1.164 55.106 54.000 -0.097 0.000 0.877 51 D CB 0.933 41.662 40.800 -0.118 0.000 1.176 51 D HN 1.248 nan 8.370 nan 0.000 0.461 52 G N 3.505 112.212 108.800 -0.156 0.000 2.246 52 G HA2 -0.280 3.684 3.960 0.008 0.000 0.273 52 G HA3 -0.280 3.684 3.960 0.008 0.000 0.273 52 G C 0.476 175.327 174.900 -0.081 0.000 1.055 52 G CA 0.555 45.583 45.100 -0.120 0.000 0.851 52 G HN 0.583 nan 8.290 nan 0.000 0.500 53 M N 0.954 120.519 119.600 -0.058 0.000 2.576 53 M HA 0.466 4.951 4.480 0.008 0.000 0.322 53 M C 1.284 177.582 176.300 -0.003 0.000 1.184 53 M CA 0.396 55.663 55.300 -0.055 0.000 0.967 53 M CB 0.130 32.690 32.600 -0.067 0.000 1.372 53 M HN 0.457 nan 8.290 nan 0.000 0.509 54 G N -0.464 108.339 108.800 0.006 0.000 2.537 54 G HA2 0.138 4.102 3.960 0.008 0.000 0.273 54 G HA3 0.138 4.102 3.960 0.008 0.000 0.273 54 G C 0.275 175.198 174.900 0.040 0.000 1.189 54 G CA -0.456 44.665 45.100 0.034 0.000 0.881 54 G HN 0.348 nan 8.290 nan 0.000 0.535 55 D N 0.046 120.476 120.400 0.049 0.000 2.133 55 D HA -0.173 4.472 4.640 0.008 0.000 0.195 55 D C 2.433 178.763 176.300 0.050 0.000 0.997 55 D CA 1.785 55.817 54.000 0.054 0.000 0.840 55 D CB 0.082 40.912 40.800 0.051 0.000 0.947 55 D HN 0.338 nan 8.370 nan 0.000 0.452 56 S N 0.093 115.815 115.700 0.037 0.000 2.371 56 S HA -0.137 4.338 4.470 0.008 0.000 0.224 56 S C 1.699 176.318 174.600 0.031 0.000 1.029 56 S CA 0.984 59.200 58.200 0.026 0.000 0.978 56 S CB 0.131 63.336 63.200 0.008 0.000 0.833 56 S HN 0.045 nan 8.310 nan 0.000 0.466 57 E N 1.241 121.458 120.200 0.029 0.000 2.152 57 E HA 0.082 4.437 4.350 0.008 0.000 0.192 57 E C 1.830 178.472 176.600 0.070 0.000 0.983 57 E CA 0.843 57.261 56.400 0.031 0.000 0.818 57 E CB -0.273 29.424 29.700 -0.004 0.000 0.758 57 E HN 0.567 nan 8.360 nan 0.000 0.467 58 I N 0.511 121.131 120.570 0.083 0.000 2.353 58 I HA -0.213 3.961 4.170 0.008 0.000 0.248 58 I C 1.814 178.063 176.117 0.220 0.000 1.119 58 I CA 1.178 62.578 61.300 0.166 0.000 1.417 58 I CB -0.278 37.807 38.000 0.141 0.000 1.078 58 I HN 0.103 nan 8.210 nan 0.000 0.421 59 T N 0.778 115.410 114.554 0.130 0.000 2.777 59 T HA -0.083 4.271 4.350 0.008 0.000 0.266 59 T C 2.125 176.887 174.700 0.104 0.000 1.040 59 T CA 1.287 63.446 62.100 0.099 0.000 1.141 59 T CB -0.297 68.609 68.868 0.065 0.000 0.868 59 T HN 0.436 nan 8.240 nan 0.000 0.444 60 A N 1.711 124.594 122.820 0.106 0.000 1.883 60 A HA 0.098 4.423 4.320 0.008 0.000 0.217 60 A C 2.665 180.366 177.584 0.194 0.000 1.186 60 A CA 1.955 54.066 52.037 0.122 0.000 0.624 60 A CB -1.212 17.842 19.000 0.091 0.000 0.822 60 A HN 0.509 nan 8.150 nan 0.000 0.444 61 A N -0.626 122.330 122.820 0.228 0.000 1.902 61 A HA -0.159 4.166 4.320 0.008 0.000 0.217 61 A C 2.276 180.066 177.584 0.344 0.000 1.181 61 A CA 1.720 53.961 52.037 0.340 0.000 0.623 61 A CB -0.503 18.713 19.000 0.360 0.000 0.818 61 A HN 0.554 nan 8.150 nan 0.000 0.443 62 R N -0.288 120.307 120.500 0.158 0.000 2.073 62 R HA -0.163 4.182 4.340 0.008 0.000 0.234 62 R C 1.843 178.089 176.300 -0.092 0.000 1.134 62 R CA 1.723 57.648 56.100 -0.291 0.000 0.952 62 R CB -0.362 29.735 30.300 -0.338 0.000 0.850 62 R HN 0.516 nan 8.270 nan 0.000 0.433 63 N N 0.016 118.726 118.700 0.018 0.000 2.094 63 N HA -0.236 4.509 4.740 0.008 0.000 0.191 63 N C 1.504 177.041 175.510 0.045 0.000 1.023 63 N CA 1.461 54.527 53.050 0.027 0.000 0.857 63 N CB -0.629 37.892 38.487 0.058 0.000 1.013 63 N HN 0.320 nan 8.380 nan 0.000 0.426 64 Y N 0.896 121.224 120.300 0.046 0.000 2.109 64 Y HA -0.041 4.514 4.550 0.007 0.000 0.285 64 Y C 2.273 178.222 175.900 0.083 0.000 1.131 64 Y CA 2.033 60.179 58.100 0.077 0.000 1.121 64 Y CB -0.442 38.105 38.460 0.146 0.000 0.987 64 Y HN 0.073 nan 8.280 nan 0.000 0.495 65 A N -0.740 122.295 122.820 0.358 0.000 1.984 65 A HA 0.036 4.360 4.320 0.008 0.000 0.214 65 A C 1.728 179.352 177.584 0.067 0.000 1.173 65 A CA 1.297 53.511 52.037 0.295 0.000 0.673 65 A CB -0.148 19.166 19.000 0.523 0.000 0.830 65 A HN 0.472 nan 8.150 nan 0.000 0.453 66 E N -0.900 119.268 120.200 -0.054 0.000 2.489 66 E HA 0.330 4.684 4.350 0.008 0.000 0.204 66 E C 0.846 177.388 176.600 -0.097 0.000 1.006 66 E CA 0.662 56.990 56.400 -0.119 0.000 0.936 66 E CB 0.300 29.823 29.700 -0.294 0.000 1.002 66 E HN 0.695 nan 8.360 nan 0.000 0.488 67 G N 1.032 109.779 108.800 -0.089 0.000 2.730 67 G HA2 -0.153 3.812 3.960 0.008 0.000 0.686 67 G HA3 -0.153 3.812 3.960 0.008 0.000 0.686 67 G C 0.843 175.707 174.900 -0.061 0.000 1.343 67 G CA -0.078 44.980 45.100 -0.071 0.000 0.826 67 G HN 0.221 nan 8.290 nan 0.000 0.582 68 A N 0.156 122.952 122.820 -0.039 0.000 1.892 68 A HA 0.222 4.546 4.320 0.008 0.000 0.218 68 A C 2.718 180.287 177.584 -0.025 0.000 1.188 68 A CA 2.739 54.761 52.037 -0.026 0.000 0.631 68 A CB -0.784 18.208 19.000 -0.014 0.000 0.822 68 A HN 2.453 nan 8.150 nan 0.000 0.447 69 G N -0.646 108.140 108.800 -0.024 0.000 3.124 69 G HA2 0.395 4.359 3.960 0.008 0.000 0.212 69 G HA3 0.395 4.359 3.960 0.008 0.000 0.212 69 G C 0.735 175.631 174.900 -0.008 0.000 1.181 69 G CA 0.561 45.653 45.100 -0.014 0.000 0.803 69 G HN 0.748 nan 8.290 nan 0.000 0.529 70 G N -0.464 108.316 108.800 -0.032 0.000 2.570 70 G HA2 0.420 4.385 3.960 0.008 0.000 0.276 70 G HA3 0.420 4.385 3.960 0.008 0.000 0.276 70 G C -1.013 173.915 174.900 0.046 0.000 1.346 70 G CA -0.537 44.541 45.100 -0.036 0.000 1.034 70 G HN 0.318 nan 8.290 nan 0.000 0.512 71 F N -0.979 118.861 119.950 -0.183 0.000 2.722 71 F HA 0.483 5.014 4.527 0.007 0.000 0.336 71 F C -1.685 174.065 175.800 -0.083 0.000 1.216 71 F CA -1.837 56.089 58.000 -0.123 0.000 1.065 71 F CB 1.061 40.035 39.000 -0.043 0.000 1.325 71 F HN 0.261 nan 8.300 nan 0.000 0.524 72 F N 6.420 125.999 119.950 -0.618 0.000 2.462 72 F HA 0.304 4.835 4.527 0.007 0.000 0.360 72 F C 1.453 176.668 175.800 -0.975 0.000 1.134 72 F CA -0.176 57.484 58.000 -0.568 0.000 1.148 72 F CB 0.989 39.792 39.000 -0.328 0.000 1.147 72 F HN 0.535 nan 8.300 nan 0.000 0.550 73 K N 1.725 121.853 120.400 -0.453 0.000 2.442 73 K HA -0.117 4.208 4.320 0.008 0.000 0.199 73 K C 1.831 178.299 176.600 -0.220 0.000 1.044 73 K CA 1.104 57.187 56.287 -0.340 0.000 0.941 73 K CB 0.026 32.489 32.500 -0.063 0.000 0.759 73 K HN 0.857 nan 8.250 nan 0.000 0.472 74 G N 0.447 109.126 108.800 -0.201 0.000 2.797 74 G HA2 0.008 3.972 3.960 0.008 0.000 0.211 74 G HA3 0.008 3.972 3.960 0.008 0.000 0.211 74 G C 1.318 176.126 174.900 -0.153 0.000 1.236 74 G CA -0.290 44.716 45.100 -0.157 0.000 0.833 74 G HN 0.022 nan 8.290 nan 0.000 0.624 75 I N 1.741 122.198 120.570 -0.188 0.000 2.194 75 I HA -0.150 4.025 4.170 0.008 0.000 0.246 75 I C 1.532 177.630 176.117 -0.031 0.000 1.093 75 I CA 1.383 62.598 61.300 -0.143 0.000 1.355 75 I CB -0.088 37.750 38.000 -0.270 0.000 1.046 75 I HN 0.094 nan 8.210 nan 0.000 0.413 76 D N 0.739 121.121 120.400 -0.029 0.000 2.340 76 D HA 0.091 4.736 4.640 0.008 0.000 0.220 76 D C 1.928 178.336 176.300 0.179 0.000 1.039 76 D CA 0.597 54.643 54.000 0.077 0.000 0.866 76 D CB 0.315 41.188 40.800 0.122 0.000 0.913 76 D HN 0.304 nan 8.370 nan 0.000 0.523 77 A N 0.245 123.096 122.820 0.052 0.000 2.167 77 A HA 0.046 4.370 4.320 0.008 0.000 0.214 77 A C 0.914 178.562 177.584 0.105 0.000 1.151 77 A CA 0.093 52.231 52.037 0.169 0.000 0.735 77 A CB -0.183 18.855 19.000 0.063 0.000 0.802 77 A HN 0.093 nan 8.150 nan 0.000 0.467 78 L N 1.172 122.441 121.223 0.077 0.000 2.360 78 L HA 0.198 4.543 4.340 0.008 0.000 0.276 78 L C -0.802 176.137 176.870 0.115 0.000 1.121 78 L CA -1.135 53.760 54.840 0.090 0.000 0.845 78 L CB 0.425 42.532 42.059 0.080 0.000 1.143 78 L HN 0.135 nan 8.230 nan 0.000 0.452 79 P HA -0.106 nan 4.420 nan 0.000 0.216 79 P C 0.176 177.530 177.300 0.091 0.000 1.153 79 P CA 0.943 64.110 63.100 0.112 0.000 0.844 79 P CB 0.430 32.207 31.700 0.128 0.000 0.787 80 L N 1.317 122.595 121.223 0.092 0.000 2.272 80 L HA 0.355 4.700 4.340 0.008 0.000 0.289 80 L C 0.754 177.666 176.870 0.070 0.000 1.032 80 L CA -0.161 54.721 54.840 0.070 0.000 0.810 80 L CB 0.485 42.578 42.059 0.056 0.000 1.205 80 L HN 0.060 nan 8.230 nan 0.000 0.422 81 T N -0.184 114.411 114.554 0.068 0.000 2.916 81 T HA 0.987 5.342 4.350 0.008 0.000 0.292 81 T C -0.079 174.668 174.700 0.077 0.000 1.055 81 T CA -0.577 61.567 62.100 0.074 0.000 1.009 81 T CB 2.651 71.565 68.868 0.077 0.000 1.118 81 T HN 0.769 nan 8.240 nan 0.000 0.497 82 G N 0.278 109.135 108.800 0.094 0.000 2.554 82 G HA2 0.574 4.539 3.960 0.008 0.000 0.306 82 G HA3 0.574 4.539 3.960 0.008 0.000 0.306 82 G C -2.191 172.796 174.900 0.145 0.000 1.320 82 G CA -0.967 44.196 45.100 0.105 0.000 0.800 82 G HN 0.766 nan 8.290 nan 0.000 0.481 83 Q N -0.913 118.975 119.800 0.147 0.000 2.345 83 Q HA 0.687 5.032 4.340 0.008 0.000 0.268 83 Q C -1.390 174.748 176.000 0.230 0.000 1.054 83 Q CA -0.734 55.165 55.803 0.160 0.000 0.835 83 Q CB 2.295 31.080 28.738 0.078 0.000 1.339 83 Q HN 0.754 nan 8.270 nan 0.000 0.447 84 Y N -2.462 117.901 120.300 0.105 0.000 2.457 84 Y HA 0.752 5.306 4.550 0.007 0.000 0.343 84 Y C -0.519 175.469 175.900 0.145 0.000 0.994 84 Y CA -1.310 56.863 58.100 0.122 0.000 1.031 84 Y CB 0.966 39.500 38.460 0.124 0.000 1.246 84 Y HN 0.602 nan 8.280 nan 0.000 0.449 85 T N -0.329 114.302 114.554 0.128 0.000 2.882 85 T HA 0.375 4.730 4.350 0.008 0.000 0.287 85 T C -0.286 174.474 174.700 0.100 0.000 1.014 85 T CA 0.008 62.118 62.100 0.016 0.000 1.049 85 T CB 0.639 69.623 68.868 0.193 0.000 1.001 85 T HN 1.035 nan 8.240 nan 0.000 0.525 86 H N -1.528 117.625 119.070 0.138 0.000 2.904 86 H HA 0.291 4.852 4.556 0.008 0.000 0.242 86 H C -0.332 175.016 175.328 0.034 0.000 1.193 86 H CA -1.206 54.897 56.048 0.092 0.000 0.946 86 H CB -1.444 28.414 29.762 0.161 0.000 2.135 86 H HN 0.708 nan 8.280 nan 0.000 0.652 87 Y N 0.790 121.097 120.300 0.011 0.000 2.652 87 Y HA 0.491 5.045 4.550 0.007 0.000 0.344 87 Y C 0.368 176.286 175.900 0.031 0.000 1.254 87 Y CA -0.716 57.401 58.100 0.029 0.000 1.480 87 Y CB 0.327 38.781 38.460 -0.010 0.000 1.345 87 Y HN 0.347 nan 8.280 nan 0.000 0.617 88 A N 3.761 126.639 122.820 0.097 0.000 2.352 88 A HA 0.824 5.149 4.320 0.008 0.000 0.299 88 A C -0.985 176.630 177.584 0.052 0.000 1.160 88 A CA -1.212 50.827 52.037 0.004 0.000 0.933 88 A CB 0.727 19.733 19.000 0.010 0.000 1.387 88 A HN 0.820 nan 8.150 nan 0.000 0.487 89 L N 0.793 122.030 121.223 0.024 0.000 2.346 89 L HA 0.372 4.717 4.340 0.008 0.000 0.274 89 L C -0.033 176.858 176.870 0.035 0.000 1.007 89 L CA -0.870 53.988 54.840 0.030 0.000 0.818 89 L CB 1.556 43.628 42.059 0.023 0.000 1.284 89 L HN 0.754 nan 8.230 nan 0.000 0.424 90 N N 2.715 121.418 118.700 0.004 0.000 2.401 90 N HA -0.001 4.743 4.740 0.008 0.000 0.255 90 N C 0.749 176.254 175.510 -0.008 0.000 1.110 90 N CA 0.178 53.231 53.050 0.004 0.000 0.949 90 N CB 1.165 39.642 38.487 -0.016 0.000 1.110 90 N HN 0.645 nan 8.380 nan 0.000 0.490 91 K N 3.835 124.225 120.400 -0.017 0.000 2.107 91 K HA -0.218 4.107 4.320 0.008 0.000 0.211 91 K C 1.228 177.760 176.600 -0.112 0.000 1.049 91 K CA 1.530 57.739 56.287 -0.130 0.000 0.927 91 K CB 0.245 32.522 32.500 -0.371 0.000 0.714 91 K HN 0.489 nan 8.250 nan 0.000 0.452 92 K N -0.553 119.802 120.400 -0.076 0.000 1.984 92 K HA -0.098 4.226 4.320 0.008 0.000 0.209 92 K C 2.334 178.920 176.600 -0.022 0.000 1.046 92 K CA 2.047 58.306 56.287 -0.048 0.000 0.934 92 K CB -0.777 31.702 32.500 -0.034 0.000 0.717 92 K HN 0.433 nan 8.250 nan 0.000 0.438 93 T N -2.444 112.101 114.554 -0.015 0.000 3.081 93 T HA 0.149 4.504 4.350 0.008 0.000 0.255 93 T C 1.523 176.224 174.700 0.002 0.000 1.113 93 T CA 1.000 63.099 62.100 -0.002 0.000 1.082 93 T CB 0.072 68.939 68.868 -0.001 0.000 0.939 93 T HN 0.435 nan 8.240 nan 0.000 0.506 94 G N 1.404 110.200 108.800 -0.007 0.000 2.184 94 G HA2 -0.289 3.676 3.960 0.008 0.000 0.264 94 G HA3 -0.289 3.676 3.960 0.008 0.000 0.264 94 G C 0.134 175.039 174.900 0.007 0.000 0.975 94 G CA 0.551 45.651 45.100 -0.000 0.000 0.642 94 G HN 0.690 nan 8.290 nan 0.000 0.536 95 K N 0.912 121.310 120.400 -0.004 0.000 2.138 95 K HA 0.443 4.768 4.320 0.008 0.000 0.251 95 K C -2.305 174.264 176.600 -0.053 0.000 1.015 95 K CA -1.721 54.554 56.287 -0.019 0.000 0.917 95 K CB 0.504 32.991 32.500 -0.021 0.000 1.021 95 K HN 0.027 nan 8.250 nan 0.000 0.485 96 P HA -0.024 nan 4.420 nan 0.000 0.271 96 P C -1.180 175.856 177.300 -0.440 0.000 1.218 96 P CA 0.118 63.086 63.100 -0.220 0.000 0.780 96 P CB 0.495 31.949 31.700 -0.410 0.000 0.901 97 D N 1.760 121.975 120.400 -0.309 0.000 2.471 97 D HA 0.118 4.763 4.640 0.008 0.000 0.245 97 D C 0.295 176.456 176.300 -0.232 0.000 1.116 97 D CA -0.460 53.384 54.000 -0.260 0.000 0.853 97 D CB 0.642 41.414 40.800 -0.047 0.000 1.123 97 D HN 0.246 nan 8.370 nan 0.000 0.540 98 Y N 1.605 121.970 120.300 0.108 0.000 2.333 98 Y HA -0.053 4.502 4.550 0.008 0.000 0.290 98 Y C 1.123 177.110 175.900 0.145 0.000 1.144 98 Y CA 0.525 58.689 58.100 0.107 0.000 1.228 98 Y CB 0.099 38.587 38.460 0.047 0.000 0.985 98 Y HN 0.151 nan 8.280 nan 0.000 0.542 99 V N 0.489 120.553 119.914 0.251 0.000 2.350 99 V HA 0.234 4.359 4.120 0.008 0.000 0.285 99 V C 0.187 176.427 176.094 0.242 0.000 1.014 99 V CA -0.982 61.480 62.300 0.270 0.000 0.831 99 V CB 1.298 33.261 31.823 0.233 0.000 1.000 99 V HN 0.055 nan 8.190 nan 0.000 0.433 100 T N 3.664 118.387 114.554 0.282 0.000 2.913 100 T HA 0.325 4.680 4.350 0.008 0.000 0.287 100 T C -0.210 174.529 174.700 0.064 0.000 1.008 100 T CA -0.591 61.598 62.100 0.148 0.000 1.067 100 T CB 0.890 69.829 68.868 0.118 0.000 0.996 100 T HN 0.920 nan 8.240 nan 0.000 0.513 101 D N 3.319 123.686 120.400 -0.055 0.000 2.466 101 D HA 0.113 4.758 4.640 0.008 0.000 0.262 101 D C 1.582 177.549 176.300 -0.556 0.000 1.177 101 D CA -0.754 53.154 54.000 -0.153 0.000 1.035 101 D CB 0.608 41.427 40.800 0.033 0.000 1.105 101 D HN 0.501 nan 8.370 nan 0.000 0.551 102 L N 0.064 120.941 121.223 -0.577 0.000 2.079 102 L HA -0.218 4.126 4.340 0.008 0.000 0.210 102 L C 2.465 179.154 176.870 -0.302 0.000 1.081 102 L CA 1.905 56.465 54.840 -0.466 0.000 0.752 102 L CB -0.483 41.487 42.059 -0.148 0.000 0.896 102 L HN 0.638 nan 8.230 nan 0.000 0.433 103 A N -0.521 122.156 122.820 -0.238 0.000 1.873 103 A HA -0.148 4.176 4.320 0.008 0.000 0.215 103 A C 2.440 179.835 177.584 -0.315 0.000 1.186 103 A CA 1.549 53.433 52.037 -0.256 0.000 0.616 103 A CB -0.731 18.147 19.000 -0.203 0.000 0.823 103 A HN 0.491 nan 8.150 nan 0.000 0.442 104 A N -0.913 121.738 122.820 -0.282 0.000 1.902 104 A HA -0.112 4.213 4.320 0.008 0.000 0.217 104 A C 2.482 179.909 177.584 -0.262 0.000 1.181 104 A CA 2.199 54.075 52.037 -0.269 0.000 0.623 104 A CB -0.974 17.913 19.000 -0.190 0.000 0.818 104 A HN 0.510 nan 8.150 nan 0.000 0.443 105 S N -0.573 114.981 115.700 -0.244 0.000 2.356 105 S HA -0.050 4.424 4.470 0.008 0.000 0.223 105 S C 2.214 176.591 174.600 -0.372 0.000 1.032 105 S CA 1.572 59.685 58.200 -0.145 0.000 1.005 105 S CB -0.468 62.669 63.200 -0.105 0.000 0.867 105 S HN 0.815 nan 8.310 nan 0.000 0.449 106 A N 0.277 122.686 122.820 -0.685 0.000 1.933 106 A HA -0.054 4.271 4.320 0.008 0.000 0.218 106 A C 2.310 179.195 177.584 -1.166 0.000 1.175 106 A CA 2.158 53.315 52.037 -1.468 0.000 0.628 106 A CB -1.362 17.128 19.000 -0.851 0.000 0.814 106 A HN 0.576 nan 8.150 nan 0.000 0.444 107 T N 0.276 114.433 114.554 -0.661 0.000 2.746 107 T HA -0.003 4.352 4.350 0.008 0.000 0.267 107 T C 2.242 176.656 174.700 -0.477 0.000 1.039 107 T CA 1.449 63.245 62.100 -0.507 0.000 1.142 107 T CB -0.436 68.210 68.868 -0.370 0.000 0.866 107 T HN 0.600 nan 8.240 nan 0.000 0.444 108 A N 1.507 124.094 122.820 -0.389 0.000 1.883 108 A HA -0.135 4.190 4.320 0.008 0.000 0.217 108 A C 2.151 179.653 177.584 -0.137 0.000 1.186 108 A CA 1.995 53.892 52.037 -0.234 0.000 0.624 108 A CB -1.084 17.854 19.000 -0.104 0.000 0.822 108 A HN 0.870 nan 8.150 nan 0.000 0.444 109 W N 0.726 121.977 121.300 -0.082 0.000 2.658 109 W HA 0.100 4.765 4.660 0.008 0.000 0.263 109 W C 1.770 178.305 176.519 0.028 0.000 1.274 109 W CA 1.082 58.415 57.345 -0.019 0.000 1.343 109 W CB -0.870 28.575 29.460 -0.025 0.000 1.106 109 W HN 0.331 nan 8.180 nan 0.000 0.615 110 S N -0.290 115.207 115.700 -0.337 0.000 2.528 110 S HA 0.036 4.510 4.470 0.008 0.000 0.219 110 S C 1.407 175.880 174.600 -0.212 0.000 0.985 110 S CA 0.967 59.079 58.200 -0.146 0.000 0.914 110 S CB -0.791 62.195 63.200 -0.357 0.000 0.776 110 S HN 0.395 nan 8.310 nan 0.000 0.526 111 T N -4.534 109.639 114.554 -0.636 0.000 3.046 111 T HA 0.499 4.853 4.350 0.008 0.000 0.270 111 T C 1.418 174.881 174.700 -2.061 0.000 0.920 111 T CA 0.687 62.082 62.100 -1.175 0.000 0.874 111 T CB 0.022 68.551 68.868 -0.565 0.000 1.214 111 T HN 1.215 nan 8.240 nan 0.000 0.536 112 G N 0.849 108.827 108.800 -1.370 0.000 2.143 112 G HA2 -0.125 3.840 3.960 0.008 0.000 0.248 112 G HA3 -0.125 3.840 3.960 0.008 0.000 0.248 112 G C 0.015 174.712 174.900 -0.339 0.000 0.991 112 G CA 0.207 44.846 45.100 -0.769 0.000 0.689 112 G HN 1.372 nan 8.290 nan 0.000 0.522 113 V N -0.195 119.476 119.914 -0.406 0.000 2.709 113 V HA 0.726 4.850 4.120 0.008 0.000 0.308 113 V C 0.038 175.984 176.094 -0.247 0.000 1.062 113 V CA -1.313 60.803 62.300 -0.307 0.000 0.901 113 V CB 1.737 33.260 31.823 -0.500 0.000 1.003 113 V HN 0.177 nan 8.190 nan 0.000 0.425 114 K N 2.552 122.845 120.400 -0.178 0.000 2.180 114 K HA 0.539 4.863 4.320 0.008 0.000 0.251 114 K C -0.008 176.502 176.600 -0.149 0.000 1.014 114 K CA 0.133 56.319 56.287 -0.168 0.000 0.913 114 K CB 1.316 33.734 32.500 -0.136 0.000 1.008 114 K HN 0.952 nan 8.250 nan 0.000 0.490 115 T N -0.474 114.000 114.554 -0.133 0.000 2.677 115 T HA 0.376 4.731 4.350 0.008 0.000 0.305 115 T C -1.532 173.135 174.700 -0.056 0.000 1.569 115 T CA -0.782 61.260 62.100 -0.096 0.000 0.984 115 T CB 0.103 68.856 68.868 -0.193 0.000 1.629 115 T HN 0.400 nan 8.240 nan 0.000 0.494 116 Y N 1.184 121.433 120.300 -0.086 0.000 2.316 116 Y HA 0.692 5.247 4.550 0.008 0.000 0.324 116 Y C 0.483 176.350 175.900 -0.056 0.000 1.267 116 Y CA -1.315 56.748 58.100 -0.063 0.000 1.311 116 Y CB 0.044 38.472 38.460 -0.053 0.000 1.267 116 Y HN 0.406 nan 8.280 nan 0.000 0.516 117 N N 1.025 119.736 118.700 0.017 0.000 2.454 117 N HA 0.291 5.035 4.740 0.008 0.000 0.260 117 N C 1.068 176.530 175.510 -0.080 0.000 1.218 117 N CA 1.313 54.332 53.050 -0.052 0.000 0.904 117 N CB 0.951 39.461 38.487 0.038 0.000 1.065 117 N HN 1.113 nan 8.380 nan 0.000 0.462 118 G N 0.316 109.022 108.800 -0.157 0.000 2.279 118 G HA2 -0.243 3.722 3.960 0.008 0.000 0.223 118 G HA3 -0.243 3.722 3.960 0.008 0.000 0.223 118 G C 0.238 174.982 174.900 -0.260 0.000 1.015 118 G CA 0.118 45.146 45.100 -0.119 0.000 0.621 118 G HN 0.909 nan 8.290 nan 0.000 0.506 119 A N 0.600 123.049 122.820 -0.618 0.000 2.488 119 A HA 0.639 4.964 4.320 0.008 0.000 0.249 119 A C 0.137 177.482 177.584 -0.399 0.000 1.083 119 A CA 0.531 52.136 52.037 -0.720 0.000 0.768 119 A CB 0.285 18.425 19.000 -1.433 0.000 1.017 119 A HN 0.987 nan 8.150 nan 0.000 0.496 120 L N 2.639 123.704 121.223 -0.263 0.000 2.372 120 L HA 0.534 4.878 4.340 0.008 0.000 0.273 120 L C 1.098 177.846 176.870 -0.204 0.000 0.989 120 L CA 0.301 54.999 54.840 -0.238 0.000 0.841 120 L CB 1.579 43.518 42.059 -0.199 0.000 1.225 120 L HN 1.230 nan 8.230 nan 0.000 0.414 121 G N 2.940 111.605 108.800 -0.226 0.000 2.153 121 G HA2 -0.216 3.749 3.960 0.008 0.000 0.252 121 G HA3 -0.216 3.749 3.960 0.008 0.000 0.252 121 G C -0.161 174.823 174.900 0.140 0.000 0.994 121 G CA 0.424 45.446 45.100 -0.131 0.000 0.698 121 G HN 0.745 nan 8.290 nan 0.000 0.521 122 V N -2.945 116.990 119.914 0.035 0.000 3.159 122 V HA 0.887 5.011 4.120 0.008 0.000 0.308 122 V C -0.091 176.052 176.094 0.082 0.000 1.190 122 V CA -0.414 61.956 62.300 0.117 0.000 1.037 122 V CB 2.105 33.996 31.823 0.112 0.000 1.060 122 V HN 0.443 nan 8.190 nan 0.000 0.437 123 D N 1.525 122.035 120.400 0.183 0.000 2.539 123 D HA 0.330 4.974 4.640 0.008 0.000 0.276 123 D C 1.316 177.704 176.300 0.146 0.000 1.206 123 D CA -0.246 53.818 54.000 0.108 0.000 1.081 123 D CB 0.618 41.498 40.800 0.132 0.000 1.142 123 D HN 0.877 nan 8.370 nan 0.000 0.595 124 I N -2.918 117.646 120.570 -0.011 0.000 3.241 124 I HA -0.060 4.115 4.170 0.008 0.000 0.280 124 I C 0.260 176.234 176.117 -0.237 0.000 1.320 124 I CA 0.786 62.035 61.300 -0.085 0.000 1.413 124 I CB -0.504 37.361 38.000 -0.224 0.000 1.060 124 I HN 0.229 nan 8.210 nan 0.000 0.500 125 H N 1.717 120.844 119.070 0.094 0.000 2.528 125 H HA 0.286 4.846 4.556 0.008 0.000 0.282 125 H C 0.141 175.500 175.328 0.052 0.000 1.097 125 H CA -0.135 55.939 56.048 0.044 0.000 1.121 125 H CB -0.005 29.783 29.762 0.042 0.000 1.590 125 H HN 0.507 nan 8.280 nan 0.000 0.553 126 E N 0.995 121.297 120.200 0.171 0.000 2.660 126 E HA -0.182 4.173 4.350 0.008 0.000 0.260 126 E C -0.440 176.222 176.600 0.103 0.000 1.122 126 E CA 0.461 56.955 56.400 0.156 0.000 0.755 126 E CB -0.626 29.138 29.700 0.108 0.000 1.345 126 E HN 0.337 nan 8.360 nan 0.000 0.421 127 K N 1.835 122.297 120.400 0.103 0.000 2.234 127 K HA 0.221 4.546 4.320 0.008 0.000 0.277 127 K C -0.182 176.358 176.600 -0.101 0.000 1.038 127 K CA -0.624 55.657 56.287 -0.010 0.000 0.888 127 K CB 0.963 33.448 32.500 -0.025 0.000 1.091 127 K HN -0.034 nan 8.250 nan 0.000 0.467 128 D N 2.035 122.342 120.400 -0.155 0.000 2.478 128 D HA -0.008 4.636 4.640 0.008 0.000 0.234 128 D C 0.007 176.081 176.300 -0.376 0.000 1.154 128 D CA 0.816 54.685 54.000 -0.219 0.000 0.874 128 D CB 0.385 40.942 40.800 -0.406 0.000 1.198 128 D HN 0.290 nan 8.370 nan 0.000 0.455 129 H N 0.924 119.944 119.070 -0.083 0.000 2.877 129 H HA 0.248 4.809 4.556 0.009 0.000 0.347 129 H C -2.284 173.039 175.328 -0.007 0.000 1.042 129 H CA -1.440 54.569 56.048 -0.066 0.000 1.276 129 H CB 2.130 31.839 29.762 -0.088 0.000 1.681 129 H HN 0.225 nan 8.280 nan 0.000 0.521 130 P HA -0.067 nan 4.420 nan 0.000 0.264 130 P C 0.342 177.697 177.300 0.092 0.000 1.183 130 P CA 0.098 63.255 63.100 0.095 0.000 0.763 130 P CB 0.783 32.525 31.700 0.070 0.000 0.807 131 T N -0.019 114.595 114.554 0.099 0.000 2.881 131 T HA 0.188 4.543 4.350 0.008 0.000 0.278 131 T C 1.288 176.018 174.700 0.050 0.000 0.982 131 T CA -0.705 61.409 62.100 0.023 0.000 0.989 131 T CB 0.593 69.433 68.868 -0.046 0.000 1.058 131 T HN 0.201 nan 8.240 nan 0.000 0.529 132 I N 0.840 121.429 120.570 0.032 0.000 2.264 132 I HA -0.028 4.147 4.170 0.008 0.000 0.248 132 I C 2.094 177.978 176.117 -0.389 0.000 1.111 132 I CA 1.259 62.455 61.300 -0.174 0.000 1.382 132 I CB -0.542 37.261 38.000 -0.329 0.000 1.060 132 I HN 0.776 nan 8.210 nan 0.000 0.418 133 L N -0.007 121.022 121.223 -0.324 0.000 2.072 133 L HA -0.185 4.160 4.340 0.008 0.000 0.205 133 L C 2.365 179.202 176.870 -0.055 0.000 1.079 133 L CA 1.525 56.251 54.840 -0.190 0.000 0.752 133 L CB -0.468 41.596 42.059 0.008 0.000 0.906 133 L HN 0.250 nan 8.230 nan 0.000 0.436 134 E N -0.326 119.863 120.200 -0.019 0.000 2.077 134 E HA -0.268 4.087 4.350 0.008 0.000 0.193 134 E C 2.189 178.793 176.600 0.007 0.000 0.989 134 E CA 1.813 58.226 56.400 0.021 0.000 0.800 134 E CB -0.192 29.542 29.700 0.056 0.000 0.746 134 E HN 0.563 nan 8.360 nan 0.000 0.452 135 M N 0.311 119.900 119.600 -0.018 0.000 2.132 135 M HA -0.098 4.386 4.480 0.008 0.000 0.263 135 M C 2.531 178.809 176.300 -0.037 0.000 1.065 135 M CA 1.314 56.599 55.300 -0.024 0.000 1.122 135 M CB -0.218 32.355 32.600 -0.045 0.000 1.365 135 M HN 0.125 nan 8.290 nan 0.000 0.411 136 A N 0.324 123.103 122.820 -0.068 0.000 1.972 136 A HA -0.189 4.135 4.320 0.008 0.000 0.219 136 A C 2.088 179.688 177.584 0.027 0.000 1.169 136 A CA 1.858 53.883 52.037 -0.020 0.000 0.635 136 A CB -0.499 18.504 19.000 0.006 0.000 0.810 136 A HN 0.325 nan 8.150 nan 0.000 0.446 137 K N 0.110 120.526 120.400 0.027 0.000 1.991 137 K HA -0.040 4.285 4.320 0.008 0.000 0.212 137 K C 1.978 178.597 176.600 0.032 0.000 1.049 137 K CA 1.589 57.900 56.287 0.041 0.000 0.932 137 K CB -0.505 32.019 32.500 0.040 0.000 0.717 137 K HN 0.336 nan 8.250 nan 0.000 0.441 138 A N -0.165 122.669 122.820 0.024 0.000 2.178 138 A HA -0.003 4.321 4.320 0.008 0.000 0.218 138 A C 1.898 179.496 177.584 0.022 0.000 1.157 138 A CA 1.687 53.738 52.037 0.023 0.000 0.689 138 A CB -0.586 18.427 19.000 0.023 0.000 0.787 138 A HN 0.398 nan 8.150 nan 0.000 0.465 139 A N -2.098 120.735 122.820 0.021 0.000 2.308 139 A HA 0.459 4.783 4.320 0.008 0.000 0.217 139 A C 1.639 179.240 177.584 0.029 0.000 1.216 139 A CA 0.987 53.036 52.037 0.021 0.000 0.864 139 A CB -0.643 18.365 19.000 0.013 0.000 0.902 139 A HN 1.760 nan 8.150 nan 0.000 0.499 140 G N -0.881 107.940 108.800 0.035 0.000 2.159 140 G HA2 -0.206 3.759 3.960 0.008 0.000 0.256 140 G HA3 -0.206 3.759 3.960 0.008 0.000 0.256 140 G C 0.112 175.047 174.900 0.058 0.000 0.977 140 G CA 0.327 45.451 45.100 0.041 0.000 0.652 140 G HN 0.428 nan 8.290 nan 0.000 0.531 141 L N 0.579 121.844 121.223 0.071 0.000 2.418 141 L HA 0.677 5.021 4.340 0.008 0.000 0.265 141 L C 1.191 178.142 176.870 0.135 0.000 1.143 141 L CA -0.341 54.565 54.840 0.110 0.000 0.809 141 L CB 1.139 43.270 42.059 0.120 0.000 1.124 141 L HN 0.301 nan 8.230 nan 0.000 0.456 142 A N 1.264 124.192 122.820 0.180 0.000 2.351 142 A HA 0.576 4.901 4.320 0.008 0.000 0.257 142 A C 0.072 177.785 177.584 0.216 0.000 1.087 142 A CA -0.232 51.899 52.037 0.157 0.000 0.798 142 A CB 0.378 19.453 19.000 0.125 0.000 1.033 142 A HN 0.744 nan 8.150 nan 0.000 0.488 143 T N -0.820 113.831 114.554 0.161 0.000 2.876 143 T HA 0.726 5.080 4.350 0.008 0.000 0.289 143 T C -0.184 174.596 174.700 0.134 0.000 1.014 143 T CA -0.047 62.186 62.100 0.221 0.000 0.986 143 T CB 1.830 70.828 68.868 0.218 0.000 1.021 143 T HN 1.357 nan 8.240 nan 0.000 0.458 144 G N 1.237 110.118 108.800 0.135 0.000 2.617 144 G HA2 0.553 4.518 3.960 0.008 0.000 0.306 144 G HA3 0.553 4.518 3.960 0.008 0.000 0.306 144 G C -1.389 173.550 174.900 0.066 0.000 1.360 144 G CA -0.749 44.372 45.100 0.036 0.000 0.983 144 G HN 0.729 nan 8.290 nan 0.000 0.496 145 N N 1.423 120.159 118.700 0.061 0.000 2.540 145 N HA 0.503 5.248 4.740 0.008 0.000 0.275 145 N C -1.189 174.346 175.510 0.042 0.000 1.053 145 N CA -0.257 52.838 53.050 0.075 0.000 0.876 145 N CB 1.942 40.486 38.487 0.094 0.000 1.284 145 N HN 0.227 nan 8.380 nan 0.000 0.518 146 V N 1.347 121.277 119.914 0.027 0.000 2.656 146 V HA 0.751 4.876 4.120 0.008 0.000 0.307 146 V C -0.284 175.823 176.094 0.022 0.000 1.051 146 V CA -0.706 61.606 62.300 0.021 0.000 0.893 146 V CB 1.638 33.456 31.823 -0.008 0.000 0.999 146 V HN 0.663 nan 8.190 nan 0.000 0.426 147 S N 1.641 117.360 115.700 0.031 0.000 2.535 147 S HA 0.395 4.870 4.470 0.008 0.000 0.272 147 S C 0.494 175.111 174.600 0.030 0.000 1.149 147 S CA 0.193 58.407 58.200 0.025 0.000 0.888 147 S CB 2.106 65.327 63.200 0.035 0.000 1.110 147 S HN 1.029 nan 8.310 nan 0.000 0.463 148 T N 1.223 115.781 114.554 0.007 0.000 3.129 148 T HA 0.540 4.895 4.350 0.008 0.000 0.251 148 T C 0.827 175.543 174.700 0.026 0.000 1.117 148 T CA 0.396 62.500 62.100 0.007 0.000 1.034 148 T CB -0.085 68.760 68.868 -0.039 0.000 0.968 148 T HN 0.820 nan 8.240 nan 0.000 0.526 149 A N 1.251 124.092 122.820 0.035 0.000 2.517 149 A HA 0.601 4.926 4.320 0.008 0.000 0.280 149 A C -0.047 177.572 177.584 0.059 0.000 1.353 149 A CA -0.932 51.137 52.037 0.053 0.000 0.907 149 A CB 0.531 19.564 19.000 0.055 0.000 1.495 149 A HN 0.473 nan 8.150 nan 0.000 0.506 150 E N -0.112 120.130 120.200 0.071 0.000 2.338 150 E HA 0.197 4.552 4.350 0.008 0.000 0.272 150 E C 0.332 176.939 176.600 0.013 0.000 1.029 150 E CA -0.208 56.232 56.400 0.067 0.000 0.872 150 E CB 0.780 30.552 29.700 0.121 0.000 1.015 150 E HN 0.506 nan 8.360 nan 0.000 0.417 151 L N 2.583 123.819 121.223 0.021 0.000 2.349 151 L HA -0.247 4.097 4.340 0.008 0.000 0.220 151 L C 1.824 178.636 176.870 -0.096 0.000 1.130 151 L CA 1.123 55.962 54.840 -0.001 0.000 0.791 151 L CB -0.234 41.860 42.059 0.059 0.000 0.918 151 L HN 0.512 nan 8.230 nan 0.000 0.444 152 Q N -1.015 118.657 119.800 -0.212 0.000 2.389 152 Q HA -0.000 4.345 4.340 0.008 0.000 0.204 152 Q C 0.627 176.283 176.000 -0.573 0.000 0.944 152 Q CA 0.278 55.773 55.803 -0.514 0.000 0.908 152 Q CB -0.119 28.040 28.738 -0.964 0.000 1.002 152 Q HN 0.265 nan 8.270 nan 0.000 0.493 153 D N -0.472 119.739 120.400 -0.316 0.000 2.378 153 D HA 0.050 4.695 4.640 0.008 0.000 0.238 153 D C 1.002 177.241 176.300 -0.101 0.000 1.180 153 D CA 0.608 54.532 54.000 -0.128 0.000 0.895 153 D CB 0.925 41.741 40.800 0.026 0.000 1.192 153 D HN 0.133 nan 8.370 nan 0.000 0.438 154 A N 2.842 125.632 122.820 -0.051 0.000 1.906 154 A HA -0.308 4.016 4.320 0.008 0.000 0.222 154 A C 2.193 179.723 177.584 -0.089 0.000 1.282 154 A CA 2.956 54.943 52.037 -0.084 0.000 0.675 154 A CB -1.234 17.721 19.000 -0.074 0.000 0.838 154 A HN 0.739 nan 8.150 nan 0.000 0.469 155 T N 0.197 114.746 114.554 -0.007 0.000 2.607 155 T HA -0.110 4.245 4.350 0.008 0.000 0.267 155 T C -0.113 174.628 174.700 0.068 0.000 1.049 155 T CA 2.020 64.166 62.100 0.077 0.000 1.162 155 T CB -1.081 67.888 68.868 0.169 0.000 0.863 155 T HN 0.608 nan 8.240 nan 0.000 0.424 156 P HA 0.206 nan 4.420 nan 0.000 0.227 156 P C 1.234 178.517 177.300 -0.029 0.000 1.161 156 P CA 0.876 63.995 63.100 0.031 0.000 0.788 156 P CB -0.048 31.666 31.700 0.022 0.000 0.822 157 A N 1.020 123.787 122.820 -0.089 0.000 1.929 157 A HA 0.068 4.393 4.320 0.008 0.000 0.216 157 A C 2.461 179.936 177.584 -0.182 0.000 1.176 157 A CA 1.606 53.556 52.037 -0.146 0.000 0.628 157 A CB -1.454 17.430 19.000 -0.193 0.000 0.816 157 A HN 0.193 nan 8.150 nan 0.000 0.444 158 A N -0.177 122.520 122.820 -0.205 0.000 2.024 158 A HA -0.043 4.281 4.320 0.008 0.000 0.220 158 A C 2.032 179.461 177.584 -0.258 0.000 1.164 158 A CA 1.414 53.279 52.037 -0.288 0.000 0.643 158 A CB -0.554 18.209 19.000 -0.394 0.000 0.806 158 A HN 0.492 nan 8.150 nan 0.000 0.451 159 L N -0.757 120.383 121.223 -0.138 0.000 2.313 159 L HA -0.056 4.289 4.340 0.008 0.000 0.214 159 L C 1.680 178.499 176.870 -0.085 0.000 1.119 159 L CA 1.206 56.005 54.840 -0.067 0.000 0.809 159 L CB 0.001 42.100 42.059 0.068 0.000 0.933 159 L HN 0.449 nan 8.230 nan 0.000 0.449 160 V N -5.308 114.532 119.914 -0.123 0.000 3.337 160 V HA 0.609 4.734 4.120 0.008 0.000 0.307 160 V C 0.221 176.218 176.094 -0.162 0.000 1.505 160 V CA -0.159 62.084 62.300 -0.096 0.000 1.072 160 V CB 0.118 31.925 31.823 -0.027 0.000 0.929 160 V HN 0.081 nan 8.190 nan 0.000 0.455 161 A N 0.085 122.715 122.820 -0.317 0.000 2.475 161 A HA 0.863 5.188 4.320 0.008 0.000 0.301 161 A C -1.115 176.148 177.584 -0.534 0.000 1.059 161 A CA -0.452 51.406 52.037 -0.300 0.000 0.710 161 A CB 1.246 20.131 19.000 -0.193 0.000 1.288 161 A HN 0.495 nan 8.150 nan 0.000 0.408 162 H N 1.657 120.691 119.070 -0.060 0.000 2.887 162 H HA 0.507 5.068 4.556 0.008 0.000 0.300 162 H C -0.808 174.496 175.328 -0.040 0.000 1.038 162 H CA -0.263 55.752 56.048 -0.055 0.000 1.352 162 H CB 1.235 30.971 29.762 -0.043 0.000 1.473 162 H HN 0.760 nan 8.280 nan 0.000 0.503 163 V N 0.066 119.992 119.914 0.020 0.000 3.007 163 V HA 0.363 4.488 4.120 0.008 0.000 0.311 163 V C 1.145 177.256 176.094 0.028 0.000 1.120 163 V CA -0.817 61.499 62.300 0.026 0.000 0.980 163 V CB 1.895 33.719 31.823 0.002 0.000 1.033 163 V HN 0.651 nan 8.190 nan 0.000 0.429 164 T N -1.454 113.142 114.554 0.070 0.000 3.160 164 T HA 0.199 4.554 4.350 0.008 0.000 0.257 164 T C 0.688 175.464 174.700 0.127 0.000 1.147 164 T CA 0.883 63.067 62.100 0.140 0.000 1.064 164 T CB -0.262 68.700 68.868 0.156 0.000 0.949 164 T HN 1.358 nan 8.240 nan 0.000 0.526 165 S N 0.529 116.261 115.700 0.054 0.000 2.592 165 S HA 0.337 4.811 4.470 0.008 0.000 0.275 165 S C 0.881 175.497 174.600 0.026 0.000 1.169 165 S CA -0.997 57.229 58.200 0.044 0.000 0.958 165 S CB 1.333 64.576 63.200 0.073 0.000 1.095 165 S HN 0.470 nan 8.310 nan 0.000 0.471 166 R N 3.540 124.046 120.500 0.010 0.000 2.200 166 R HA -0.055 4.289 4.340 0.008 0.000 0.234 166 R C 1.137 177.542 176.300 0.175 0.000 1.127 166 R CA 1.429 57.553 56.100 0.039 0.000 0.989 166 R CB -0.452 29.860 30.300 0.021 0.000 0.869 166 R HN 0.521 nan 8.270 nan 0.000 0.459 167 K N 0.536 121.022 120.400 0.143 0.000 2.283 167 K HA 0.012 4.337 4.320 0.008 0.000 0.202 167 K C 0.557 177.285 176.600 0.214 0.000 1.048 167 K CA 0.821 57.192 56.287 0.139 0.000 0.948 167 K CB 0.040 32.555 32.500 0.025 0.000 0.742 167 K HN 0.175 nan 8.250 nan 0.000 0.458 168 c N 2.601 121.305 118.600 0.172 0.000 3.585 168 c HA 0.064 4.638 4.570 0.008 0.000 0.575 168 c C 1.322 175.517 174.090 0.176 0.000 1.068 168 c CA -0.755 55.654 56.329 0.135 0.000 1.113 168 c CB -2.459 40.089 42.510 0.063 0.000 1.381 168 c HN 0.326 nan 8.230 nan 0.000 0.635 169 Y N 1.717 121.987 120.300 -0.050 0.000 2.097 169 Y HA 0.067 4.622 4.550 0.008 0.000 0.282 169 Y C 1.905 177.743 175.900 -0.103 0.000 1.152 169 Y CA 1.804 59.862 58.100 -0.071 0.000 1.136 169 Y CB -0.662 37.765 38.460 -0.054 0.000 0.975 169 Y HN 0.541 nan 8.280 nan 0.000 0.498 170 G N -3.105 105.753 108.800 0.096 0.000 3.086 170 G HA2 0.376 4.341 3.960 0.008 0.000 0.282 170 G HA3 0.376 4.341 3.960 0.008 0.000 0.282 170 G C -2.183 172.717 174.900 -0.000 0.000 1.343 170 G CA -0.997 44.100 45.100 -0.004 0.000 0.895 170 G HN -0.215 nan 8.290 nan 0.000 0.557 171 P HA -0.202 nan 4.420 nan 0.000 0.214 171 P C 2.389 179.690 177.300 0.003 0.000 1.172 171 P CA 3.065 66.163 63.100 -0.003 0.000 0.925 171 P CB -0.064 31.634 31.700 -0.003 0.000 0.793 172 S N 0.093 115.794 115.700 0.001 0.000 2.378 172 S HA -0.256 4.218 4.470 0.008 0.000 0.221 172 S C 2.199 176.799 174.600 0.001 0.000 1.037 172 S CA 1.675 59.875 58.200 0.000 0.000 1.069 172 S CB -1.835 61.363 63.200 -0.004 0.000 1.006 172 S HN 0.205 nan 8.310 nan 0.000 0.423 173 A N 1.875 124.695 122.820 0.000 0.000 1.892 173 A HA -0.121 4.204 4.320 0.008 0.000 0.218 173 A C 2.463 180.056 177.584 0.014 0.000 1.188 173 A CA 2.435 54.472 52.037 -0.000 0.000 0.631 173 A CB -1.859 17.138 19.000 -0.005 0.000 0.822 173 A HN 0.613 nan 8.150 nan 0.000 0.447 174 T N -0.040 114.528 114.554 0.022 0.000 2.746 174 T HA -0.111 4.243 4.350 0.008 0.000 0.267 174 T C 2.230 176.940 174.700 0.016 0.000 1.039 174 T CA 1.695 63.809 62.100 0.023 0.000 1.142 174 T CB -0.336 68.542 68.868 0.018 0.000 0.866 174 T HN 0.500 nan 8.240 nan 0.000 0.444 175 S N 1.325 117.032 115.700 0.011 0.000 2.382 175 S HA -0.138 4.336 4.470 0.008 0.000 0.228 175 S C 2.142 176.747 174.600 0.008 0.000 1.027 175 S CA 1.451 59.657 58.200 0.009 0.000 0.991 175 S CB -0.246 62.958 63.200 0.007 0.000 0.823 175 S HN 0.839 nan 8.310 nan 0.000 0.469 176 E N 0.753 120.957 120.200 0.006 0.000 2.340 176 E HA 0.070 4.425 4.350 0.008 0.000 0.194 176 E C 1.488 178.093 176.600 0.008 0.000 0.996 176 E CA 0.536 56.939 56.400 0.005 0.000 0.869 176 E CB 0.016 29.715 29.700 -0.000 0.000 0.835 176 E HN 0.295 nan 8.360 nan 0.000 0.493 177 K N -0.594 119.814 120.400 0.013 0.000 2.391 177 K HA 0.258 4.582 4.320 0.008 0.000 0.197 177 K C -0.095 176.522 176.600 0.028 0.000 1.087 177 K CA 0.084 56.382 56.287 0.019 0.000 1.012 177 K CB 1.103 33.615 32.500 0.019 0.000 0.925 177 K HN 0.032 nan 8.250 nan 0.000 0.547 178 c N 1.864 120.480 118.600 0.027 0.000 3.290 178 c HA 0.271 4.846 4.570 0.008 0.000 0.206 178 c C -1.889 172.215 174.090 0.024 0.000 1.639 178 c CA -1.345 55.003 56.329 0.032 0.000 1.408 178 c CB 0.190 42.721 42.510 0.036 0.000 2.197 178 c HN 0.188 nan 8.230 nan 0.000 0.508 179 P HA -0.186 nan 4.420 nan 0.000 0.217 179 P C 1.769 179.078 177.300 0.015 0.000 1.158 179 P CA 2.293 65.402 63.100 0.014 0.000 0.887 179 P CB 0.123 31.830 31.700 0.011 0.000 0.792 180 G N -1.394 107.417 108.800 0.017 0.000 2.432 180 G HA2 -0.252 3.713 3.960 0.008 0.000 0.219 180 G HA3 -0.252 3.713 3.960 0.008 0.000 0.219 180 G C 1.270 176.181 174.900 0.018 0.000 1.135 180 G CA 0.978 46.088 45.100 0.017 0.000 0.767 180 G HN 0.356 nan 8.290 nan 0.000 0.550 181 N N 0.359 119.073 118.700 0.023 0.000 2.392 181 N HA 0.298 5.042 4.740 0.008 0.000 0.177 181 N C 1.098 176.620 175.510 0.020 0.000 1.066 181 N CA 0.094 53.159 53.050 0.024 0.000 0.895 181 N CB 0.218 38.723 38.487 0.030 0.000 0.988 181 N HN 0.309 nan 8.380 nan 0.000 0.457 182 A N 0.947 123.777 122.820 0.017 0.000 2.567 182 A HA -0.039 4.285 4.320 0.008 0.000 0.240 182 A C 1.267 178.860 177.584 0.015 0.000 1.053 182 A CA -0.137 51.909 52.037 0.015 0.000 0.755 182 A CB 0.069 19.077 19.000 0.013 0.000 0.978 182 A HN 0.245 nan 8.150 nan 0.000 0.507 183 L N 2.241 123.475 121.223 0.018 0.000 1.990 183 L HA -0.200 4.145 4.340 0.008 0.000 0.213 183 L C 2.692 179.572 176.870 0.017 0.000 1.072 183 L CA 2.760 57.614 54.840 0.023 0.000 0.755 183 L CB -0.656 41.423 42.059 0.033 0.000 0.889 183 L HN 0.894 nan 8.230 nan 0.000 0.432 184 E N -0.927 119.282 120.200 0.014 0.000 2.455 184 E HA -0.259 4.096 4.350 0.008 0.000 0.202 184 E C 1.213 177.816 176.600 0.006 0.000 1.045 184 E CA 1.092 57.497 56.400 0.009 0.000 0.872 184 E CB -0.236 29.469 29.700 0.008 0.000 0.792 184 E HN 0.341 nan 8.360 nan 0.000 0.542 185 K N -0.362 120.043 120.400 0.008 0.000 2.373 185 K HA 0.238 4.563 4.320 0.008 0.000 0.202 185 K C 0.701 177.304 176.600 0.004 0.000 1.025 185 K CA 0.536 56.826 56.287 0.005 0.000 1.115 185 K CB 0.823 33.327 32.500 0.006 0.000 0.858 185 K HN 0.271 nan 8.250 nan 0.000 0.525 186 G N -0.223 108.580 108.800 0.005 0.000 2.132 186 G HA2 -0.199 3.766 3.960 0.008 0.000 0.228 186 G HA3 -0.199 3.766 3.960 0.008 0.000 0.228 186 G C 0.403 175.306 174.900 0.006 0.000 1.000 186 G CA -0.135 44.967 45.100 0.004 0.000 0.693 186 G HN 0.510 nan 8.290 nan 0.000 0.515 187 G N -1.049 107.758 108.800 0.011 0.000 2.552 187 G HA2 0.597 4.561 3.960 0.008 0.000 0.318 187 G HA3 0.597 4.561 3.960 0.008 0.000 0.318 187 G C 0.737 175.649 174.900 0.019 0.000 1.240 187 G CA -0.184 44.923 45.100 0.013 0.000 1.002 187 G HN 0.240 nan 8.290 nan 0.000 0.493 188 K N -0.342 120.072 120.400 0.023 0.000 2.486 188 K HA 0.286 4.610 4.320 0.008 0.000 0.194 188 K C 1.210 177.830 176.600 0.035 0.000 1.033 188 K CA 0.701 57.008 56.287 0.033 0.000 1.004 188 K CB 0.039 32.563 32.500 0.040 0.000 0.798 188 K HN 0.937 nan 8.250 nan 0.000 0.495 189 G N 1.006 109.822 108.800 0.026 0.000 2.526 189 G HA2 -0.227 3.737 3.960 0.008 0.000 0.250 189 G HA3 -0.227 3.737 3.960 0.008 0.000 0.250 189 G C -0.342 174.559 174.900 0.001 0.000 1.289 189 G CA -0.435 44.675 45.100 0.016 0.000 0.947 189 G HN 0.232 nan 8.290 nan 0.000 0.517 190 S N -0.910 114.779 115.700 -0.018 0.000 2.624 190 S HA 0.594 5.068 4.470 0.008 0.000 0.263 190 S C 1.809 176.367 174.600 -0.070 0.000 1.287 190 S CA 0.078 58.257 58.200 -0.034 0.000 0.990 190 S CB 1.055 64.228 63.200 -0.044 0.000 0.950 190 S HN 0.912 nan 8.310 nan 0.000 0.561 191 I N 0.901 121.416 120.570 -0.091 0.000 2.163 191 I HA -0.219 3.955 4.170 0.008 0.000 0.243 191 I C 2.638 178.638 176.117 -0.195 0.000 1.085 191 I CA 1.753 62.965 61.300 -0.147 0.000 1.347 191 I CB -0.949 36.927 38.000 -0.206 0.000 1.044 191 I HN 0.751 nan 8.210 nan 0.000 0.408 192 T N -0.163 114.235 114.554 -0.261 0.000 2.777 192 T HA -0.158 4.197 4.350 0.008 0.000 0.266 192 T C 1.723 176.233 174.700 -0.317 0.000 1.040 192 T CA 1.239 63.097 62.100 -0.402 0.000 1.141 192 T CB -0.272 68.202 68.868 -0.657 0.000 0.868 192 T HN 0.403 nan 8.240 nan 0.000 0.444 193 E N 1.224 121.292 120.200 -0.221 0.000 2.058 193 E HA -0.171 4.184 4.350 0.008 0.000 0.194 193 E C 2.539 179.084 176.600 -0.092 0.000 0.997 193 E CA 1.076 57.389 56.400 -0.144 0.000 0.801 193 E CB -0.144 29.514 29.700 -0.069 0.000 0.746 193 E HN 0.556 nan 8.360 nan 0.000 0.450 194 Q N 0.462 120.220 119.800 -0.070 0.000 2.119 194 Q HA -0.126 4.219 4.340 0.008 0.000 0.201 194 Q C 2.433 178.412 176.000 -0.035 0.000 0.972 194 Q CA 0.737 56.524 55.803 -0.026 0.000 0.847 194 Q CB -0.136 28.596 28.738 -0.011 0.000 0.903 194 Q HN 0.323 nan 8.270 nan 0.000 0.433 195 L N 0.559 121.732 121.223 -0.084 0.000 2.042 195 L HA -0.210 4.134 4.340 0.008 0.000 0.210 195 L C 2.042 178.894 176.870 -0.029 0.000 1.076 195 L CA 1.179 55.981 54.840 -0.063 0.000 0.749 195 L CB -0.101 41.899 42.059 -0.099 0.000 0.893 195 L HN 0.247 nan 8.230 nan 0.000 0.432 196 L N -0.216 120.954 121.223 -0.089 0.000 2.156 196 L HA -0.168 4.176 4.340 0.008 0.000 0.208 196 L C 2.228 179.132 176.870 0.056 0.000 1.095 196 L CA 0.706 55.497 54.840 -0.082 0.000 0.770 196 L CB -0.617 41.302 42.059 -0.233 0.000 0.914 196 L HN 0.400 nan 8.230 nan 0.000 0.439 197 N N 0.334 119.053 118.700 0.033 0.000 2.216 197 N HA -0.103 4.642 4.740 0.008 0.000 0.183 197 N C 1.911 177.474 175.510 0.089 0.000 1.017 197 N CA 1.343 54.438 53.050 0.074 0.000 0.861 197 N CB -0.172 38.358 38.487 0.073 0.000 0.986 197 N HN 0.251 nan 8.380 nan 0.000 0.428 198 A N 0.984 123.851 122.820 0.079 0.000 1.940 198 A HA -0.134 4.190 4.320 0.008 0.000 0.219 198 A C 1.048 178.690 177.584 0.097 0.000 1.176 198 A CA 0.872 52.957 52.037 0.080 0.000 0.631 198 A CB -0.517 18.520 19.000 0.062 0.000 0.814 198 A HN 0.415 nan 8.150 nan 0.000 0.446 199 R N -1.506 119.086 120.500 0.154 0.000 3.127 199 R HA -0.170 4.175 4.340 0.008 0.000 0.247 199 R C 0.130 176.480 176.300 0.084 0.000 0.896 199 R CA 0.108 56.300 56.100 0.153 0.000 0.624 199 R CB -1.841 28.483 30.300 0.039 0.000 1.154 199 R HN 0.853 nan 8.270 nan 0.000 0.474 200 A N 1.127 124.020 122.820 0.122 0.000 2.366 200 A HA 0.136 4.461 4.320 0.008 0.000 0.249 200 A C 1.018 178.637 177.584 0.060 0.000 1.084 200 A CA -0.012 52.080 52.037 0.093 0.000 0.794 200 A CB 0.312 19.378 19.000 0.109 0.000 1.034 200 A HN 0.576 nan 8.150 nan 0.000 0.491 201 D N -0.510 119.911 120.400 0.036 0.000 2.144 201 D HA -0.007 4.637 4.640 0.008 0.000 0.200 201 D C 0.059 176.359 176.300 -0.001 0.000 0.978 201 D CA 1.535 55.532 54.000 -0.004 0.000 0.833 201 D CB 0.026 40.819 40.800 -0.011 0.000 0.961 201 D HN 0.179 nan 8.370 nan 0.000 0.470 202 V N 0.613 120.536 119.914 0.014 0.000 2.525 202 V HA 0.295 4.419 4.120 0.008 0.000 0.299 202 V C -0.485 175.627 176.094 0.031 0.000 1.034 202 V CA -0.494 61.810 62.300 0.006 0.000 0.863 202 V CB 2.280 34.077 31.823 -0.044 0.000 0.999 202 V HN -0.140 nan 8.190 nan 0.000 0.423 203 T N 6.659 121.233 114.554 0.034 0.000 2.906 203 T HA 0.631 4.986 4.350 0.008 0.000 0.302 203 T C -0.718 173.975 174.700 -0.012 0.000 1.002 203 T CA -0.295 61.820 62.100 0.025 0.000 0.988 203 T CB 0.680 69.572 68.868 0.039 0.000 0.972 203 T HN 0.375 nan 8.240 nan 0.000 0.447 204 L N 2.847 124.087 121.223 0.027 0.000 2.349 204 L HA 0.908 5.253 4.340 0.008 0.000 0.278 204 L C 0.595 177.536 176.870 0.118 0.000 0.996 204 L CA -0.619 54.282 54.840 0.101 0.000 0.825 204 L CB 1.777 43.981 42.059 0.241 0.000 1.243 204 L HN 0.867 nan 8.230 nan 0.000 0.412 205 G N 1.493 110.349 108.800 0.093 0.000 2.364 205 G HA2 0.550 4.514 3.960 0.008 0.000 0.286 205 G HA3 0.550 4.514 3.960 0.008 0.000 0.286 205 G C -1.174 173.770 174.900 0.074 0.000 1.241 205 G CA 0.072 45.239 45.100 0.111 0.000 0.887 205 G HN 0.749 nan 8.290 nan 0.000 0.484 206 G N -2.406 106.428 108.800 0.056 0.000 2.887 206 G HA2 0.663 4.628 3.960 0.008 0.000 0.277 206 G HA3 0.663 4.628 3.960 0.008 0.000 0.277 206 G C 0.751 175.672 174.900 0.035 0.000 1.346 206 G CA 0.189 45.315 45.100 0.043 0.000 1.058 206 G HN 2.279 nan 8.290 nan 0.000 0.535 207 G N -2.088 106.748 108.800 0.060 0.000 2.207 207 G HA2 0.193 4.158 3.960 0.008 0.000 0.216 207 G HA3 0.193 4.158 3.960 0.008 0.000 0.216 207 G C 0.957 175.951 174.900 0.157 0.000 1.053 207 G CA 0.814 45.987 45.100 0.121 0.000 0.764 207 G HN 1.634 nan 8.290 nan 0.000 0.495 208 A N -0.224 122.620 122.820 0.041 0.000 2.119 208 A HA 0.170 4.495 4.320 0.008 0.000 0.217 208 A C 2.138 179.803 177.584 0.134 0.000 1.153 208 A CA 2.187 54.221 52.037 -0.005 0.000 0.692 208 A CB -0.233 18.706 19.000 -0.101 0.000 0.799 208 A HN 0.642 nan 8.150 nan 0.000 0.458 209 K N -0.276 120.199 120.400 0.125 0.000 2.001 209 K HA -0.199 4.125 4.320 0.008 0.000 0.214 209 K C 1.901 178.583 176.600 0.135 0.000 1.050 209 K CA 2.165 58.518 56.287 0.110 0.000 0.934 209 K CB -0.485 32.071 32.500 0.094 0.000 0.718 209 K HN 0.417 nan 8.250 nan 0.000 0.443 210 T N 0.750 115.408 114.554 0.172 0.000 2.759 210 T HA -0.126 4.229 4.350 0.008 0.000 0.269 210 T C 1.430 176.148 174.700 0.030 0.000 1.042 210 T CA 1.418 63.572 62.100 0.090 0.000 1.140 210 T CB -0.318 68.581 68.868 0.051 0.000 0.864 210 T HN 0.188 nan 8.240 nan 0.000 0.455 211 F N 1.363 121.288 119.950 -0.041 0.000 2.583 211 F HA 0.172 4.704 4.527 0.007 0.000 0.297 211 F C 2.256 178.024 175.800 -0.054 0.000 1.131 211 F CA 0.078 58.035 58.000 -0.072 0.000 1.467 211 F CB -0.505 38.431 39.000 -0.108 0.000 1.097 211 F HN 0.146 nan 8.300 nan 0.000 0.586 212 A N -0.914 121.982 122.820 0.128 0.000 2.251 212 A HA 0.046 4.370 4.320 0.008 0.000 0.209 212 A C 0.936 178.542 177.584 0.037 0.000 1.187 212 A CA -0.018 52.060 52.037 0.068 0.000 0.823 212 A CB -0.449 18.584 19.000 0.055 0.000 0.846 212 A HN 0.242 nan 8.150 nan 0.000 0.486 213 E N 0.920 121.132 120.200 0.020 0.000 2.349 213 E HA 0.327 4.682 4.350 0.008 0.000 0.265 213 E C -0.094 176.506 176.600 -0.001 0.000 1.064 213 E CA 0.016 56.418 56.400 0.002 0.000 0.886 213 E CB 0.855 30.547 29.700 -0.015 0.000 1.036 213 E HN 0.407 nan 8.360 nan 0.000 0.413 214 T N -1.293 113.266 114.554 0.007 0.000 2.867 214 T HA 0.605 4.959 4.350 0.008 0.000 0.282 214 T C 0.055 174.766 174.700 0.018 0.000 1.000 214 T CA -1.041 61.069 62.100 0.018 0.000 1.042 214 T CB 1.586 70.469 68.868 0.025 0.000 0.973 214 T HN 0.464 nan 8.240 nan 0.000 0.465 215 A N 2.120 124.962 122.820 0.036 0.000 2.425 215 A HA 0.471 4.796 4.320 0.008 0.000 0.242 215 A C 1.583 179.191 177.584 0.039 0.000 1.077 215 A CA 0.041 52.105 52.037 0.044 0.000 0.781 215 A CB -0.072 18.982 19.000 0.090 0.000 1.020 215 A HN 1.237 nan 8.150 nan 0.000 0.494 216 T N -1.604 112.968 114.554 0.031 0.000 3.037 216 T HA 0.536 4.891 4.350 0.008 0.000 0.251 216 T C 0.529 175.243 174.700 0.023 0.000 1.079 216 T CA 1.022 63.135 62.100 0.023 0.000 1.067 216 T CB -0.233 68.644 68.868 0.015 0.000 0.948 216 T HN 1.818 nan 8.240 nan 0.000 0.496 217 A N -0.635 122.205 122.820 0.032 0.000 2.524 217 A HA 0.820 5.145 4.320 0.008 0.000 0.303 217 A C 0.323 177.931 177.584 0.040 0.000 1.195 217 A CA -0.275 51.776 52.037 0.025 0.000 0.651 217 A CB 0.616 19.626 19.000 0.016 0.000 1.323 217 A HN 1.583 nan 8.150 nan 0.000 0.479 218 G N -0.660 108.149 108.800 0.014 0.000 2.707 218 G HA2 0.088 4.052 3.960 0.008 0.000 0.686 218 G HA3 0.088 4.052 3.960 0.008 0.000 0.686 218 G C 0.241 175.095 174.900 -0.077 0.000 1.315 218 G CA 0.595 45.696 45.100 0.002 0.000 0.832 218 G HN 1.875 nan 8.290 nan 0.000 0.573 219 E N -0.954 119.099 120.200 -0.245 0.000 2.516 219 E HA -0.035 4.319 4.350 0.008 0.000 0.199 219 E C 0.526 176.809 176.600 -0.527 0.000 1.069 219 E CA 0.810 56.937 56.400 -0.456 0.000 0.876 219 E CB 0.121 29.388 29.700 -0.723 0.000 0.843 219 E HN 0.553 nan 8.360 nan 0.000 0.530 220 W N 2.212 123.515 121.300 0.004 0.000 2.771 220 W HA 0.273 4.938 4.660 0.008 0.000 0.412 220 W C 0.413 176.933 176.519 0.000 0.000 0.965 220 W CA -0.913 56.435 57.345 0.005 0.000 2.045 220 W CB -0.020 29.444 29.460 0.006 0.000 1.176 220 W HN 0.140 nan 8.180 nan 0.000 0.634 221 Q N 0.016 119.888 119.800 0.119 0.000 2.395 221 Q HA 0.294 4.639 4.340 0.008 0.000 0.271 221 Q C 1.462 177.508 176.000 0.077 0.000 1.026 221 Q CA 2.079 57.931 55.803 0.082 0.000 0.900 221 Q CB 0.807 29.565 28.738 0.033 0.000 1.266 221 Q HN 0.457 nan 8.270 nan 0.000 0.430 222 G N 2.661 111.498 108.800 0.062 0.000 2.284 222 G HA2 -0.307 3.658 3.960 0.008 0.000 0.247 222 G HA3 -0.307 3.658 3.960 0.008 0.000 0.247 222 G C -0.322 174.614 174.900 0.059 0.000 1.012 222 G CA 0.671 45.801 45.100 0.051 0.000 0.618 222 G HN 0.674 nan 8.290 nan 0.000 0.521 223 K N 0.929 121.380 120.400 0.086 0.000 2.166 223 K HA 0.675 5.000 4.320 0.008 0.000 0.245 223 K C 0.487 177.121 176.600 0.058 0.000 0.967 223 K CA -0.124 56.209 56.287 0.078 0.000 0.863 223 K CB 1.346 33.910 32.500 0.107 0.000 1.107 223 K HN 0.407 nan 8.250 nan 0.000 0.436 224 T N -0.883 113.694 114.554 0.039 0.000 2.855 224 T HA 0.067 4.422 4.350 0.008 0.000 0.314 224 T C 1.406 176.109 174.700 0.005 0.000 1.077 224 T CA -0.544 61.571 62.100 0.024 0.000 1.095 224 T CB 0.218 69.104 68.868 0.030 0.000 0.987 224 T HN 0.596 nan 8.240 nan 0.000 0.546 225 L N 0.544 121.757 121.223 -0.017 0.000 2.131 225 L HA -0.037 4.308 4.340 0.008 0.000 0.210 225 L C 3.173 180.050 176.870 0.012 0.000 1.092 225 L CA 1.313 56.107 54.840 -0.076 0.000 0.759 225 L CB -0.622 41.308 42.059 -0.215 0.000 0.903 225 L HN 0.788 nan 8.230 nan 0.000 0.435 226 R N 0.714 121.276 120.500 0.105 0.000 2.073 226 R HA -0.194 4.151 4.340 0.008 0.000 0.234 226 R C 2.129 178.423 176.300 -0.009 0.000 1.134 226 R CA 1.715 57.864 56.100 0.082 0.000 0.952 226 R CB -0.048 30.277 30.300 0.042 0.000 0.850 226 R HN 0.391 nan 8.270 nan 0.000 0.433 227 E N 0.090 120.286 120.200 -0.006 0.000 2.077 227 E HA -0.275 4.080 4.350 0.008 0.000 0.193 227 E C 2.065 178.634 176.600 -0.052 0.000 0.989 227 E CA 1.423 57.818 56.400 -0.008 0.000 0.800 227 E CB -0.072 29.641 29.700 0.022 0.000 0.746 227 E HN 0.421 nan 8.360 nan 0.000 0.452 228 Q N 0.584 120.313 119.800 -0.119 0.000 2.096 228 Q HA -0.234 4.111 4.340 0.008 0.000 0.204 228 Q C 2.103 177.878 176.000 -0.376 0.000 0.982 228 Q CA 1.605 57.189 55.803 -0.364 0.000 0.850 228 Q CB -0.145 28.316 28.738 -0.462 0.000 0.901 228 Q HN 0.255 nan 8.270 nan 0.000 0.422 229 A N 0.555 123.233 122.820 -0.236 0.000 1.877 229 A HA -0.255 4.069 4.320 0.008 0.000 0.216 229 A C 1.956 179.533 177.584 -0.012 0.000 1.186 229 A CA 1.737 53.650 52.037 -0.206 0.000 0.620 229 A CB -0.616 18.232 19.000 -0.254 0.000 0.822 229 A HN 0.566 nan 8.150 nan 0.000 0.443 230 Q N -0.837 118.949 119.800 -0.024 0.000 2.119 230 Q HA -0.051 4.293 4.340 0.008 0.000 0.201 230 Q C 2.349 178.374 176.000 0.041 0.000 0.972 230 Q CA 1.307 57.123 55.803 0.022 0.000 0.847 230 Q CB -0.353 28.389 28.738 0.006 0.000 0.903 230 Q HN 0.692 nan 8.270 nan 0.000 0.433 231 A N 1.013 123.847 122.820 0.023 0.000 1.969 231 A HA -0.136 4.189 4.320 0.008 0.000 0.218 231 A C 1.697 179.346 177.584 0.108 0.000 1.169 231 A CA 0.992 53.081 52.037 0.087 0.000 0.635 231 A CB -0.187 18.910 19.000 0.163 0.000 0.810 231 A HN 0.192 nan 8.150 nan 0.000 0.445 232 R N -1.280 119.243 120.500 0.039 0.000 2.320 232 R HA 0.233 4.578 4.340 0.008 0.000 0.211 232 R C 1.151 177.487 176.300 0.061 0.000 0.931 232 R CA 0.506 56.650 56.100 0.072 0.000 1.071 232 R CB -0.029 30.257 30.300 -0.024 0.000 1.025 232 R HN 0.648 nan 8.270 nan 0.000 0.495 233 G N 0.053 108.891 108.800 0.062 0.000 2.176 233 G HA2 -0.294 3.670 3.960 0.008 0.000 0.232 233 G HA3 -0.294 3.670 3.960 0.008 0.000 0.232 233 G C -0.139 174.734 174.900 -0.044 0.000 0.986 233 G CA -0.438 44.656 45.100 -0.010 0.000 0.643 233 G HN 0.254 nan 8.290 nan 0.000 0.522 234 Y N 1.076 121.345 120.300 -0.051 0.000 2.457 234 Y HA 0.406 4.961 4.550 0.008 0.000 0.341 234 Y C 1.336 177.201 175.900 -0.059 0.000 1.240 234 Y CA 0.353 58.419 58.100 -0.057 0.000 1.437 234 Y CB 0.543 38.959 38.460 -0.073 0.000 1.328 234 Y HN 0.166 nan 8.280 nan 0.000 0.588 235 Q N 2.518 122.375 119.800 0.095 0.000 2.349 235 Q HA 0.231 4.576 4.340 0.008 0.000 0.254 235 Q C -1.348 174.656 176.000 0.007 0.000 0.980 235 Q CA -0.738 55.083 55.803 0.029 0.000 0.924 235 Q CB 0.805 29.544 28.738 0.003 0.000 1.209 235 Q HN 0.405 nan 8.270 nan 0.000 0.445 236 L N 4.061 125.270 121.223 -0.024 0.000 2.278 236 L HA 0.296 4.640 4.340 0.008 0.000 0.287 236 L C -0.609 176.203 176.870 -0.097 0.000 1.072 236 L CA -0.006 54.779 54.840 -0.091 0.000 0.819 236 L CB 1.390 43.388 42.059 -0.101 0.000 1.176 236 L HN 0.315 nan 8.230 nan 0.000 0.435 237 V N 2.751 122.576 119.914 -0.149 0.000 2.604 237 V HA 0.502 4.627 4.120 0.008 0.000 0.305 237 V C 0.335 176.305 176.094 -0.206 0.000 1.043 237 V CA -0.074 62.164 62.300 -0.104 0.000 0.888 237 V CB 2.067 33.877 31.823 -0.022 0.000 0.995 237 V HN 0.850 nan 8.190 nan 0.000 0.429 238 S N 0.769 116.435 115.700 -0.056 0.000 2.819 238 S HA 0.373 4.848 4.470 0.008 0.000 0.249 238 S C -0.314 174.432 174.600 0.244 0.000 1.030 238 S CA -0.021 58.159 58.200 -0.033 0.000 1.052 238 S CB -0.028 63.135 63.200 -0.063 0.000 1.017 238 S HN 0.925 nan 8.310 nan 0.000 0.576 239 D N -1.040 119.566 120.400 0.344 0.000 2.710 239 D HA 0.622 5.267 4.640 0.008 0.000 0.276 239 D C 0.904 177.265 176.300 0.102 0.000 1.267 239 D CA -0.282 53.855 54.000 0.227 0.000 0.772 239 D CB 0.714 41.571 40.800 0.094 0.000 1.299 239 D HN -0.001 nan 8.370 nan 0.000 0.421 240 A N 0.430 123.217 122.820 -0.055 0.000 1.927 240 A HA 0.034 4.359 4.320 0.008 0.000 0.220 240 A C 2.180 179.743 177.584 -0.036 0.000 1.185 240 A CA 3.233 55.208 52.037 -0.104 0.000 0.639 240 A CB -1.423 17.508 19.000 -0.114 0.000 0.820 240 A HN 0.886 nan 8.150 nan 0.000 0.451 241 A N -0.720 122.095 122.820 -0.009 0.000 1.855 241 A HA -0.053 4.271 4.320 0.008 0.000 0.215 241 A C 2.455 180.047 177.584 0.014 0.000 1.191 241 A CA 2.079 54.115 52.037 -0.002 0.000 0.613 241 A CB -1.000 18.000 19.000 0.001 0.000 0.829 241 A HN 0.495 nan 8.150 nan 0.000 0.442 242 S N -0.266 115.456 115.700 0.036 0.000 2.370 242 S HA -0.185 4.290 4.470 0.008 0.000 0.226 242 S C 1.881 176.512 174.600 0.053 0.000 1.033 242 S CA 1.606 59.832 58.200 0.043 0.000 1.011 242 S CB -0.511 62.723 63.200 0.057 0.000 0.852 242 S HN 0.554 nan 8.310 nan 0.000 0.457 243 L N 2.760 124.038 121.223 0.092 0.000 2.093 243 L HA 0.034 4.379 4.340 0.008 0.000 0.208 243 L C 1.789 178.673 176.870 0.023 0.000 1.085 243 L CA 1.720 56.616 54.840 0.093 0.000 0.755 243 L CB -0.980 41.164 42.059 0.143 0.000 0.904 243 L HN 0.235 nan 8.230 nan 0.000 0.435 244 N N -0.852 117.848 118.700 -0.001 0.000 2.381 244 N HA -0.134 4.610 4.740 0.008 0.000 0.182 244 N C 1.534 177.036 175.510 -0.012 0.000 1.025 244 N CA 1.112 54.151 53.050 -0.018 0.000 0.888 244 N CB 0.143 38.614 38.487 -0.027 0.000 0.965 244 N HN 0.431 nan 8.380 nan 0.000 0.438 245 S N -0.035 115.662 115.700 -0.004 0.000 2.515 245 S HA 0.040 4.514 4.470 0.008 0.000 0.231 245 S C 0.679 175.274 174.600 -0.007 0.000 0.987 245 S CA -0.067 58.130 58.200 -0.005 0.000 0.936 245 S CB 0.265 63.465 63.200 -0.001 0.000 0.766 245 S HN 0.079 nan 8.310 nan 0.000 0.528 246 V N 3.070 122.980 119.914 -0.006 0.000 2.585 246 V HA 0.076 4.201 4.120 0.008 0.000 0.296 246 V C 1.486 177.568 176.094 -0.021 0.000 1.035 246 V CA 0.735 63.028 62.300 -0.012 0.000 1.084 246 V CB 1.019 32.837 31.823 -0.009 0.000 0.953 246 V HN 0.539 nan 8.190 nan 0.000 0.483 247 T N 0.572 115.113 114.554 -0.021 0.000 2.969 247 T HA 0.238 4.593 4.350 0.008 0.000 0.250 247 T C 0.288 174.970 174.700 -0.029 0.000 1.021 247 T CA 0.126 62.212 62.100 -0.024 0.000 1.003 247 T CB 0.186 69.043 68.868 -0.017 0.000 1.040 247 T HN 0.811 nan 8.240 nan 0.000 0.492 248 E N 0.214 120.396 120.200 -0.030 0.000 2.413 248 E HA 0.691 5.046 4.350 0.008 0.000 0.277 248 E C -1.894 174.682 176.600 -0.040 0.000 0.958 248 E CA -1.654 54.725 56.400 -0.035 0.000 0.779 248 E CB 1.947 31.631 29.700 -0.027 0.000 1.278 248 E HN 0.204 nan 8.360 nan 0.000 0.456 249 A N 2.105 124.896 122.820 -0.048 0.000 2.456 249 A HA 0.682 5.007 4.320 0.008 0.000 0.288 249 A C -1.357 176.196 177.584 -0.051 0.000 1.042 249 A CA -0.462 51.543 52.037 -0.052 0.000 0.738 249 A CB 0.748 19.714 19.000 -0.057 0.000 1.266 249 A HN 0.862 nan 8.150 nan 0.000 0.407 250 N N 0.594 119.260 118.700 -0.057 0.000 3.339 250 N HA 0.246 4.990 4.740 0.008 0.000 0.275 250 N C 0.299 175.764 175.510 -0.076 0.000 1.514 250 N CA -0.699 52.321 53.050 -0.050 0.000 0.879 250 N CB 0.315 38.781 38.487 -0.034 0.000 1.557 250 N HN 0.143 nan 8.380 nan 0.000 0.524 251 Q N -0.462 119.301 119.800 -0.061 0.000 2.124 251 Q HA -0.115 4.229 4.340 0.008 0.000 0.202 251 Q C 1.171 177.109 176.000 -0.103 0.000 0.977 251 Q CA 1.896 57.650 55.803 -0.082 0.000 0.850 251 Q CB -0.381 28.330 28.738 -0.044 0.000 0.901 251 Q HN 0.632 nan 8.270 nan 0.000 0.429 252 Q N 0.435 120.191 119.800 -0.073 0.000 2.123 252 Q HA -0.058 4.287 4.340 0.008 0.000 0.199 252 Q C 0.190 176.135 176.000 -0.090 0.000 0.966 252 Q CA 1.150 56.913 55.803 -0.067 0.000 0.845 252 Q CB 0.299 29.014 28.738 -0.039 0.000 0.907 252 Q HN -0.008 nan 8.270 nan 0.000 0.439 253 K N 0.378 120.721 120.400 -0.095 0.000 2.877 253 K HA 0.249 4.574 4.320 0.008 0.000 0.176 253 K C -2.652 173.873 176.600 -0.125 0.000 1.075 253 K CA -1.653 54.575 56.287 -0.099 0.000 0.939 253 K CB 1.338 33.803 32.500 -0.057 0.000 1.237 253 K HN 0.029 nan 8.250 nan 0.000 0.607 254 P HA 0.037 nan 4.420 nan 0.000 0.275 254 P C -0.643 176.603 177.300 -0.090 0.000 1.227 254 P CA -0.637 62.328 63.100 -0.225 0.000 0.781 254 P CB 1.089 32.496 31.700 -0.489 0.000 0.906 255 L N 4.304 125.529 121.223 0.003 0.000 2.307 255 L HA 0.498 4.842 4.340 0.008 0.000 0.282 255 L C -0.853 176.079 176.870 0.105 0.000 1.051 255 L CA -0.598 54.271 54.840 0.048 0.000 0.804 255 L CB 0.874 42.936 42.059 0.004 0.000 1.197 255 L HN 0.196 nan 8.230 nan 0.000 0.431 256 L N 5.350 126.603 121.223 0.050 0.000 2.427 256 L HA 0.708 5.053 4.340 0.008 0.000 0.264 256 L C -0.311 176.397 176.870 -0.270 0.000 0.989 256 L CA -0.127 54.663 54.840 -0.084 0.000 0.865 256 L CB 1.223 43.192 42.059 -0.149 0.000 1.209 256 L HN 0.645 nan 8.230 nan 0.000 0.430 257 G N 5.892 114.474 108.800 -0.363 0.000 2.377 257 G HA2 0.553 4.518 3.960 0.008 0.000 0.316 257 G HA3 0.553 4.518 3.960 0.008 0.000 0.316 257 G C -0.944 173.293 174.900 -1.105 0.000 1.115 257 G CA -0.423 44.196 45.100 -0.803 0.000 0.952 257 G HN 0.537 nan 8.290 nan 0.000 0.441 258 L N 3.013 123.629 121.223 -1.012 0.000 2.295 258 L HA 0.370 4.715 4.340 0.008 0.000 0.281 258 L C -0.060 176.429 176.870 -0.635 0.000 1.018 258 L CA -0.695 53.707 54.840 -0.729 0.000 0.841 258 L CB 1.071 42.759 42.059 -0.619 0.000 1.218 258 L HN 0.524 nan 8.230 nan 0.000 0.424 259 F N 1.483 121.371 119.950 -0.102 0.000 2.721 259 F HA 0.477 5.008 4.527 0.008 0.000 0.301 259 F C 1.035 176.806 175.800 -0.048 0.000 1.096 259 F CA -0.329 57.629 58.000 -0.070 0.000 1.308 259 F CB 0.404 39.368 39.000 -0.060 0.000 1.086 259 F HN 0.449 nan 8.300 nan 0.000 0.587 260 A N -0.647 122.224 122.820 0.085 0.000 2.606 260 A HA 0.462 4.787 4.320 0.008 0.000 0.293 260 A C -0.106 177.496 177.584 0.029 0.000 1.082 260 A CA -0.495 51.580 52.037 0.063 0.000 0.685 260 A CB 0.458 19.507 19.000 0.082 0.000 1.284 260 A HN -0.035 nan 8.150 nan 0.000 0.408 261 D N -0.048 120.373 120.400 0.034 0.000 2.117 261 D HA 0.190 4.835 4.640 0.008 0.000 0.198 261 D C 1.347 177.683 176.300 0.059 0.000 0.982 261 D CA 2.652 56.673 54.000 0.036 0.000 0.828 261 D CB 0.212 41.031 40.800 0.032 0.000 0.967 261 D HN 0.709 nan 8.370 nan 0.000 0.464 262 G N -1.063 107.776 108.800 0.065 0.000 3.387 262 G HA2 0.165 4.130 3.960 0.008 0.000 0.194 262 G HA3 0.165 4.130 3.960 0.008 0.000 0.194 262 G C -0.233 174.720 174.900 0.087 0.000 1.417 262 G CA -0.504 44.647 45.100 0.085 0.000 0.777 262 G HN 0.021 nan 8.290 nan 0.000 0.721 263 N N 0.796 119.553 118.700 0.094 0.000 2.482 263 N HA 0.209 4.954 4.740 0.008 0.000 0.260 263 N C 0.176 175.739 175.510 0.089 0.000 1.236 263 N CA 0.087 53.194 53.050 0.095 0.000 0.938 263 N CB 1.035 39.591 38.487 0.116 0.000 1.128 263 N HN 0.275 nan 8.380 nan 0.000 0.448 264 M N 1.813 121.456 119.600 0.071 0.000 2.232 264 M HA 0.137 4.622 4.480 0.008 0.000 0.321 264 M C -1.831 174.498 176.300 0.049 0.000 1.101 264 M CA -1.151 54.184 55.300 0.059 0.000 1.181 264 M CB 0.160 32.784 32.600 0.040 0.000 1.432 264 M HN 0.242 nan 8.290 nan 0.000 0.457 265 P HA 0.066 nan 4.420 nan 0.000 0.268 265 P C -0.681 176.611 177.300 -0.013 0.000 1.204 265 P CA -0.251 62.877 63.100 0.048 0.000 0.768 265 P CB 0.070 31.792 31.700 0.037 0.000 0.842 266 V N 2.128 122.025 119.914 -0.028 0.000 2.811 266 V HA 0.155 4.280 4.120 0.008 0.000 0.302 266 V C 1.973 178.019 176.094 -0.079 0.000 1.063 266 V CA -0.299 61.906 62.300 -0.159 0.000 1.088 266 V CB 0.378 31.988 31.823 -0.354 0.000 0.982 266 V HN 0.577 nan 8.190 nan 0.000 0.485 267 R N 2.211 122.617 120.500 -0.157 0.000 2.073 267 R HA -0.014 4.330 4.340 0.008 0.000 0.234 267 R C -0.043 176.310 176.300 0.089 0.000 1.134 267 R CA 1.309 57.312 56.100 -0.162 0.000 0.952 267 R CB 0.132 30.148 30.300 -0.474 0.000 0.850 267 R HN 0.757 nan 8.270 nan 0.000 0.433 268 W N 0.528 121.788 121.300 -0.067 0.000 2.761 268 W HA 0.454 5.118 4.660 0.007 0.000 0.340 268 W C -0.704 175.791 176.519 -0.040 0.000 1.072 268 W CA -0.979 56.336 57.345 -0.051 0.000 1.215 268 W CB 0.709 30.125 29.460 -0.073 0.000 1.420 268 W HN -0.064 nan 8.180 nan 0.000 0.519 269 L N 1.990 123.330 121.223 0.195 0.000 2.334 269 L HA 1.019 5.363 4.340 0.008 0.000 0.272 269 L C 0.623 177.528 176.870 0.059 0.000 1.020 269 L CA -0.715 54.192 54.840 0.111 0.000 0.812 269 L CB 1.657 43.766 42.059 0.083 0.000 1.264 269 L HN 0.528 nan 8.230 nan 0.000 0.439 270 G N 1.022 109.850 108.800 0.047 0.000 2.523 270 G HA2 0.545 4.510 3.960 0.008 0.000 0.291 270 G HA3 0.545 4.510 3.960 0.008 0.000 0.291 270 G C -3.214 171.696 174.900 0.018 0.000 1.450 270 G CA -0.574 44.538 45.100 0.020 0.000 0.790 270 G HN 0.317 nan 8.290 nan 0.000 0.496 271 P HA 0.325 nan 4.420 nan 0.000 0.278 271 P C -0.437 176.852 177.300 -0.017 0.000 1.258 271 P CA -0.523 62.577 63.100 -0.001 0.000 0.811 271 P CB 1.336 33.037 31.700 0.002 0.000 1.063 272 K N 0.236 120.614 120.400 -0.036 0.000 2.258 272 K HA 0.515 4.840 4.320 0.008 0.000 0.264 272 K C 0.055 176.610 176.600 -0.075 0.000 1.007 272 K CA -0.732 55.509 56.287 -0.076 0.000 0.941 272 K CB 0.170 32.618 32.500 -0.087 0.000 0.966 272 K HN 0.420 nan 8.250 nan 0.000 0.480 273 A N 1.822 124.574 122.820 -0.113 0.000 2.371 273 A HA 0.340 4.664 4.320 0.008 0.000 0.257 273 A C 0.102 177.619 177.584 -0.112 0.000 1.089 273 A CA -0.125 51.875 52.037 -0.061 0.000 0.794 273 A CB 0.125 19.126 19.000 0.001 0.000 1.029 273 A HN 0.875 nan 8.150 nan 0.000 0.488 274 T N -1.389 113.114 114.554 -0.085 0.000 2.887 274 T HA 0.582 4.936 4.350 0.008 0.000 0.292 274 T C -0.742 173.886 174.700 -0.119 0.000 1.087 274 T CA -0.612 61.401 62.100 -0.144 0.000 1.009 274 T CB 0.475 69.321 68.868 -0.036 0.000 1.203 274 T HN 0.332 nan 8.240 nan 0.000 0.518 275 Y N 2.187 122.480 120.300 -0.012 0.000 2.605 275 Y HA 0.204 4.758 4.550 0.007 0.000 0.336 275 Y C 1.496 177.365 175.900 -0.052 0.000 1.111 275 Y CA 0.712 58.743 58.100 -0.114 0.000 1.422 275 Y CB -0.704 37.704 38.460 -0.087 0.000 1.193 275 Y HN 0.820 nan 8.280 nan 0.000 0.526 276 H N 0.427 119.611 119.070 0.190 0.000 2.992 276 H HA -0.162 4.399 4.556 0.008 0.000 0.266 276 H C 1.598 176.978 175.328 0.086 0.000 1.200 276 H CA 0.588 56.706 56.048 0.117 0.000 1.135 276 H CB -1.416 28.407 29.762 0.103 0.000 1.282 276 H HN 0.954 nan 8.280 nan 0.000 0.351 277 G N 1.172 110.055 108.800 0.139 0.000 2.535 277 G HA2 -0.271 3.693 3.960 0.008 0.000 0.218 277 G HA3 -0.271 3.693 3.960 0.008 0.000 0.218 277 G C 1.639 176.593 174.900 0.091 0.000 1.122 277 G CA 0.777 45.937 45.100 0.100 0.000 0.769 277 G HN 0.685 nan 8.290 nan 0.000 0.549 278 N N 1.123 119.882 118.700 0.099 0.000 2.409 278 N HA -0.041 4.704 4.740 0.008 0.000 0.179 278 N C 2.047 177.603 175.510 0.076 0.000 1.032 278 N CA 1.407 54.506 53.050 0.082 0.000 0.898 278 N CB -0.176 38.359 38.487 0.079 0.000 0.971 278 N HN 0.625 nan 8.380 nan 0.000 0.441 279 I N -3.267 117.358 120.570 0.091 0.000 3.673 279 I HA 0.161 4.336 4.170 0.008 0.000 0.281 279 I C 1.928 178.083 176.117 0.063 0.000 1.182 279 I CA 0.077 61.418 61.300 0.068 0.000 1.391 279 I CB -0.177 37.861 38.000 0.064 0.000 1.383 279 I HN -0.260 nan 8.210 nan 0.000 0.456 280 D N 2.632 123.083 120.400 0.086 0.000 2.106 280 D HA -0.170 4.475 4.640 0.008 0.000 0.191 280 D C 0.790 177.125 176.300 0.059 0.000 0.997 280 D CA 1.521 55.567 54.000 0.077 0.000 0.834 280 D CB 0.207 41.078 40.800 0.118 0.000 0.956 280 D HN 0.433 nan 8.370 nan 0.000 0.448 281 K N 0.300 120.737 120.400 0.061 0.000 2.240 281 K HA 0.404 4.729 4.320 0.008 0.000 0.237 281 K C -2.152 174.472 176.600 0.041 0.000 1.027 281 K CA -1.540 54.775 56.287 0.046 0.000 0.937 281 K CB 1.174 33.701 32.500 0.045 0.000 1.171 281 K HN 0.126 nan 8.250 nan 0.000 0.479 282 P HA 0.185 nan 4.420 nan 0.000 0.283 282 P C -1.269 176.051 177.300 0.032 0.000 1.271 282 P CA -0.584 62.533 63.100 0.029 0.000 0.841 282 P CB 1.002 32.715 31.700 0.021 0.000 1.122 283 A N 1.389 124.227 122.820 0.030 0.000 2.546 283 A HA 0.265 4.590 4.320 0.008 0.000 0.243 283 A C 0.285 177.891 177.584 0.037 0.000 1.063 283 A CA 0.065 52.124 52.037 0.036 0.000 0.757 283 A CB -0.555 18.461 19.000 0.027 0.000 0.991 283 A HN 0.356 nan 8.150 nan 0.000 0.503 284 V N 2.668 122.615 119.914 0.054 0.000 2.612 284 V HA 0.551 4.676 4.120 0.008 0.000 0.301 284 V C 0.429 176.572 176.094 0.081 0.000 1.046 284 V CA -0.209 62.123 62.300 0.054 0.000 0.946 284 V CB 1.903 33.758 31.823 0.053 0.000 1.003 284 V HN 0.939 nan 8.190 nan 0.000 0.459 285 T N 2.829 117.412 114.554 0.049 0.000 2.840 285 T HA 0.305 4.659 4.350 0.008 0.000 0.287 285 T C -0.158 174.535 174.700 -0.011 0.000 0.991 285 T CA -0.354 61.780 62.100 0.057 0.000 0.964 285 T CB 0.848 69.710 68.868 -0.009 0.000 0.954 285 T HN 0.773 nan 8.240 nan 0.000 0.438 286 c N 3.373 121.942 118.600 -0.052 0.000 2.741 286 c HA 0.543 5.118 4.570 0.008 0.000 0.403 286 c C 1.427 175.351 174.090 -0.277 0.000 1.282 286 c CA -0.574 55.623 56.329 -0.219 0.000 2.053 286 c CB -0.622 41.606 42.510 -0.469 0.000 2.731 286 c HN 0.991 nan 8.230 nan 0.000 0.680 287 T N -0.938 113.494 114.554 -0.204 0.000 2.900 287 T HA 0.546 4.901 4.350 0.008 0.000 0.295 287 T C -3.156 171.500 174.700 -0.073 0.000 1.044 287 T CA -1.810 60.203 62.100 -0.144 0.000 0.995 287 T CB 1.577 70.412 68.868 -0.055 0.000 1.072 287 T HN 0.362 nan 8.240 nan 0.000 0.473 288 P HA 0.187 nan 4.420 nan 0.000 0.267 288 P C -0.477 176.892 177.300 0.116 0.000 1.205 288 P CA -0.276 62.899 63.100 0.126 0.000 0.765 288 P CB 0.267 32.024 31.700 0.094 0.000 0.828 289 N N 5.569 124.364 118.700 0.158 0.000 2.405 289 N HA 0.050 4.794 4.740 0.008 0.000 0.260 289 N C -1.275 174.278 175.510 0.073 0.000 1.152 289 N CA -2.167 50.947 53.050 0.106 0.000 0.948 289 N CB 0.207 38.759 38.487 0.109 0.000 1.111 289 N HN 0.233 nan 8.380 nan 0.000 0.485 290 P HA -0.180 nan 4.420 nan 0.000 0.220 290 P C 0.490 177.809 177.300 0.032 0.000 1.144 290 P CA 1.253 64.376 63.100 0.037 0.000 0.800 290 P CB 0.404 32.121 31.700 0.029 0.000 0.772 291 Q N -0.909 118.913 119.800 0.037 0.000 2.515 291 Q HA 0.004 4.349 4.340 0.008 0.000 0.212 291 Q C 0.988 177.002 176.000 0.023 0.000 0.970 291 Q CA 0.227 56.048 55.803 0.030 0.000 0.941 291 Q CB -0.121 28.640 28.738 0.039 0.000 0.998 291 Q HN 0.216 nan 8.270 nan 0.000 0.518 292 R N 2.236 122.750 120.500 0.024 0.000 2.233 292 R HA 0.152 4.497 4.340 0.008 0.000 0.334 292 R C -0.584 175.717 176.300 0.001 0.000 1.037 292 R CA -0.073 56.031 56.100 0.007 0.000 0.920 292 R CB 0.273 30.579 30.300 0.010 0.000 1.137 292 R HN 0.278 nan 8.270 nan 0.000 0.492 293 N N 1.087 119.780 118.700 -0.012 0.000 3.091 293 N HA 0.170 4.915 4.740 0.008 0.000 0.329 293 N C -0.596 174.895 175.510 -0.033 0.000 1.430 293 N CA -0.798 52.244 53.050 -0.014 0.000 0.755 293 N CB 0.739 39.221 38.487 -0.007 0.000 1.626 293 N HN 0.138 nan 8.380 nan 0.000 0.614 294 D N -0.292 120.091 120.400 -0.029 0.000 2.378 294 D HA -0.041 4.604 4.640 0.008 0.000 0.227 294 D C 1.338 177.609 176.300 -0.049 0.000 1.012 294 D CA 0.688 54.664 54.000 -0.041 0.000 0.905 294 D CB -0.128 40.654 40.800 -0.029 0.000 0.895 294 D HN 0.548 nan 8.370 nan 0.000 0.532 295 S N -1.114 114.561 115.700 -0.041 0.000 2.535 295 S HA 0.104 4.579 4.470 0.008 0.000 0.214 295 S C 0.526 175.090 174.600 -0.060 0.000 0.980 295 S CA -0.386 57.792 58.200 -0.036 0.000 0.907 295 S CB 0.443 63.636 63.200 -0.013 0.000 0.790 295 S HN -0.095 nan 8.310 nan 0.000 0.510 296 V N 4.820 124.681 119.914 -0.089 0.000 2.350 296 V HA 0.479 4.603 4.120 0.008 0.000 0.285 296 V C -2.375 173.582 176.094 -0.228 0.000 1.014 296 V CA -2.167 60.046 62.300 -0.145 0.000 0.831 296 V CB 1.469 33.244 31.823 -0.081 0.000 1.000 296 V HN 0.294 nan 8.190 nan 0.000 0.433 297 P HA 0.136 nan 4.420 nan 0.000 0.268 297 P C 0.065 177.185 177.300 -0.301 0.000 1.205 297 P CA 0.168 63.037 63.100 -0.385 0.000 0.771 297 P CB 0.785 32.122 31.700 -0.604 0.000 0.858 298 T N -0.123 114.303 114.554 -0.212 0.000 2.874 298 T HA 0.120 4.474 4.350 0.008 0.000 0.281 298 T C 1.319 175.919 174.700 -0.168 0.000 0.994 298 T CA -0.778 61.219 62.100 -0.170 0.000 1.015 298 T CB 0.507 69.292 68.868 -0.138 0.000 1.028 298 T HN 0.199 nan 8.240 nan 0.000 0.523 299 L N 1.626 122.761 121.223 -0.147 0.000 2.081 299 L HA 0.001 4.345 4.340 0.008 0.000 0.212 299 L C 2.682 179.477 176.870 -0.126 0.000 1.080 299 L CA 2.435 57.197 54.840 -0.129 0.000 0.754 299 L CB -1.365 40.615 42.059 -0.131 0.000 0.893 299 L HN 0.944 nan 8.230 nan 0.000 0.433 300 A N -1.340 121.403 122.820 -0.128 0.000 1.898 300 A HA -0.227 4.097 4.320 0.008 0.000 0.216 300 A C 2.179 179.696 177.584 -0.111 0.000 1.181 300 A CA 1.686 53.655 52.037 -0.114 0.000 0.620 300 A CB -0.487 18.449 19.000 -0.106 0.000 0.819 300 A HN 0.644 nan 8.150 nan 0.000 0.442 301 Q N -0.895 118.831 119.800 -0.124 0.000 2.123 301 Q HA -0.050 4.294 4.340 0.008 0.000 0.199 301 Q C 2.199 178.120 176.000 -0.132 0.000 0.966 301 Q CA 1.484 57.212 55.803 -0.125 0.000 0.845 301 Q CB -0.272 28.381 28.738 -0.140 0.000 0.907 301 Q HN 0.685 nan 8.270 nan 0.000 0.439 302 M N -0.064 119.449 119.600 -0.145 0.000 2.117 302 M HA -0.158 4.327 4.480 0.008 0.000 0.262 302 M C 2.117 178.356 176.300 -0.102 0.000 1.065 302 M CA 1.401 56.633 55.300 -0.114 0.000 1.114 302 M CB -0.441 32.103 32.600 -0.092 0.000 1.361 302 M HN 0.198 nan 8.290 nan 0.000 0.408 303 T N -0.099 114.391 114.554 -0.108 0.000 2.674 303 T HA -0.181 4.174 4.350 0.008 0.000 0.265 303 T C 1.329 175.944 174.700 -0.142 0.000 1.039 303 T CA 1.841 63.872 62.100 -0.115 0.000 1.150 303 T CB -0.452 68.355 68.868 -0.102 0.000 0.864 303 T HN 0.369 nan 8.240 nan 0.000 0.427 304 D N 0.496 120.820 120.400 -0.126 0.000 2.106 304 D HA -0.122 4.522 4.640 0.008 0.000 0.191 304 D C 2.185 178.391 176.300 -0.157 0.000 0.997 304 D CA 1.177 55.098 54.000 -0.131 0.000 0.834 304 D CB -0.077 40.665 40.800 -0.098 0.000 0.956 304 D HN 0.067 nan 8.370 nan 0.000 0.448 305 K N 0.224 120.544 120.400 -0.134 0.000 2.097 305 K HA 0.054 4.379 4.320 0.008 0.000 0.205 305 K C 1.748 178.247 176.600 -0.169 0.000 1.050 305 K CA 1.331 57.541 56.287 -0.128 0.000 0.938 305 K CB -0.677 31.769 32.500 -0.090 0.000 0.718 305 K HN 0.130 nan 8.250 nan 0.000 0.442 306 A N 0.640 123.351 122.820 -0.181 0.000 1.902 306 A HA -0.123 4.202 4.320 0.008 0.000 0.217 306 A C 2.268 179.610 177.584 -0.404 0.000 1.181 306 A CA 1.711 53.607 52.037 -0.234 0.000 0.623 306 A CB -0.660 18.224 19.000 -0.193 0.000 0.818 306 A HN 0.327 nan 8.150 nan 0.000 0.443 307 I N -0.548 119.758 120.570 -0.440 0.000 2.226 307 I HA -0.272 3.903 4.170 0.008 0.000 0.245 307 I C 2.600 178.354 176.117 -0.605 0.000 1.100 307 I CA 1.794 62.689 61.300 -0.675 0.000 1.374 307 I CB -0.353 37.260 38.000 -0.646 0.000 1.057 307 I HN 0.592 nan 8.210 nan 0.000 0.413 308 E N 1.564 121.537 120.200 -0.378 0.000 2.038 308 E HA -0.246 4.108 4.350 0.008 0.000 0.195 308 E C 2.337 178.805 176.600 -0.219 0.000 1.000 308 E CA 1.523 57.776 56.400 -0.244 0.000 0.803 308 E CB -0.100 29.506 29.700 -0.157 0.000 0.750 308 E HN 0.468 nan 8.360 nan 0.000 0.448 309 L N 0.395 121.480 121.223 -0.229 0.000 2.109 309 L HA -0.129 4.215 4.340 0.008 0.000 0.207 309 L C 2.568 179.304 176.870 -0.223 0.000 1.086 309 L CA 0.640 55.370 54.840 -0.183 0.000 0.760 309 L CB -0.225 41.745 42.059 -0.148 0.000 0.910 309 L HN 0.236 nan 8.230 nan 0.000 0.437 310 L N -0.628 120.349 121.223 -0.409 0.000 2.341 310 L HA -0.057 4.288 4.340 0.008 0.000 0.214 310 L C 2.619 179.287 176.870 -0.337 0.000 1.115 310 L CA 0.775 55.322 54.840 -0.489 0.000 0.820 310 L CB -0.387 41.076 42.059 -0.993 0.000 0.944 310 L HN 0.305 nan 8.230 nan 0.000 0.452 311 S N -1.073 114.433 115.700 -0.322 0.000 2.515 311 S HA -0.053 4.421 4.470 0.008 0.000 0.231 311 S C 1.796 176.465 174.600 0.116 0.000 0.987 311 S CA 0.283 58.532 58.200 0.082 0.000 0.936 311 S CB -0.135 63.093 63.200 0.047 0.000 0.766 311 S HN 0.271 nan 8.310 nan 0.000 0.528 312 K N 2.202 122.618 120.400 0.027 0.000 2.103 312 K HA 0.103 4.428 4.320 0.008 0.000 0.204 312 K C 0.785 177.425 176.600 0.067 0.000 1.052 312 K CA 0.241 56.551 56.287 0.039 0.000 0.945 312 K CB -0.963 31.538 32.500 0.001 0.000 0.722 312 K HN 0.449 nan 8.250 nan 0.000 0.443 313 N N 2.800 121.549 118.700 0.081 0.000 2.429 313 N HA -0.080 4.664 4.740 0.008 0.000 0.271 313 N C 0.314 175.895 175.510 0.117 0.000 1.272 313 N CA 0.398 53.504 53.050 0.094 0.000 0.921 313 N CB 0.614 39.169 38.487 0.113 0.000 1.128 313 N HN 0.151 nan 8.380 nan 0.000 0.481 314 E N 2.827 123.077 120.200 0.083 0.000 2.209 314 E HA -0.215 4.139 4.350 0.008 0.000 0.196 314 E C 1.187 177.831 176.600 0.073 0.000 0.993 314 E CA 1.089 57.535 56.400 0.076 0.000 0.819 314 E CB 0.205 29.937 29.700 0.053 0.000 0.745 314 E HN 0.529 nan 8.360 nan 0.000 0.477 315 K N -0.184 120.259 120.400 0.072 0.000 2.148 315 K HA -0.014 4.310 4.320 0.008 0.000 0.204 315 K C 0.445 177.084 176.600 0.064 0.000 1.050 315 K CA 0.897 57.220 56.287 0.060 0.000 0.942 315 K CB 0.331 32.866 32.500 0.057 0.000 0.724 315 K HN 0.215 nan 8.250 nan 0.000 0.446 316 G N -1.053 107.810 108.800 0.105 0.000 2.392 316 G HA2 0.135 4.100 3.960 0.008 0.000 0.677 316 G HA3 0.135 4.100 3.960 0.008 0.000 0.677 316 G C -1.134 173.867 174.900 0.168 0.000 1.334 316 G CA -0.554 44.594 45.100 0.080 0.000 0.961 316 G HN 0.257 nan 8.290 nan 0.000 0.616 317 F N -1.452 118.550 119.950 0.087 0.000 2.643 317 F HA 0.894 5.425 4.527 0.008 0.000 0.314 317 F C -1.084 174.793 175.800 0.129 0.000 1.096 317 F CA -2.356 55.699 58.000 0.092 0.000 0.953 317 F CB 1.707 40.733 39.000 0.044 0.000 1.345 317 F HN 0.782 nan 8.300 nan 0.000 0.468 318 F N 3.589 123.713 119.950 0.290 0.000 2.482 318 F HA 0.794 5.325 4.527 0.007 0.000 0.331 318 F C -1.940 174.038 175.800 0.297 0.000 1.115 318 F CA -1.148 56.963 58.000 0.186 0.000 0.955 318 F CB 1.666 40.723 39.000 0.095 0.000 1.136 318 F HN 0.711 nan 8.300 nan 0.000 0.452 319 L N 5.920 126.722 121.223 -0.701 0.000 2.431 319 L HA 0.503 4.847 4.340 0.008 0.000 0.266 319 L C -1.590 174.859 176.870 -0.702 0.000 0.978 319 L CA -0.315 54.250 54.840 -0.459 0.000 0.822 319 L CB 2.094 44.131 42.059 -0.037 0.000 1.310 319 L HN 0.759 nan 8.230 nan 0.000 0.409 320 Q N 3.632 123.210 119.800 -0.370 0.000 2.330 320 Q HA 0.745 5.090 4.340 0.008 0.000 0.269 320 Q C -2.064 173.896 176.000 -0.067 0.000 1.022 320 Q CA -0.705 54.995 55.803 -0.172 0.000 0.796 320 Q CB 2.136 30.928 28.738 0.089 0.000 1.271 320 Q HN 0.610 nan 8.270 nan 0.000 0.450 321 V N 4.004 123.873 119.914 -0.074 0.000 2.444 321 V HA 0.388 4.513 4.120 0.008 0.000 0.294 321 V C -0.753 175.311 176.094 -0.050 0.000 1.022 321 V CA -0.640 61.625 62.300 -0.058 0.000 0.850 321 V CB 1.643 33.417 31.823 -0.081 0.000 0.992 321 V HN 0.816 nan 8.190 nan 0.000 0.426 322 E N 3.450 123.635 120.200 -0.024 0.000 2.176 322 E HA 0.619 4.973 4.350 0.008 0.000 0.267 322 E C -0.096 176.480 176.600 -0.040 0.000 0.893 322 E CA -0.629 55.759 56.400 -0.020 0.000 0.761 322 E CB 1.903 31.622 29.700 0.033 0.000 1.133 322 E HN 0.806 nan 8.360 nan 0.000 0.409 323 G N 2.716 111.475 108.800 -0.067 0.000 2.504 323 G HA2 0.545 4.510 3.960 0.008 0.000 0.326 323 G HA3 0.545 4.510 3.960 0.008 0.000 0.326 323 G C -0.277 174.575 174.900 -0.080 0.000 1.073 323 G CA -0.192 44.853 45.100 -0.091 0.000 1.030 323 G HN 0.457 nan 8.290 nan 0.000 0.448 324 A N 2.322 125.108 122.820 -0.057 0.000 3.448 324 A HA 0.472 4.797 4.320 0.008 0.000 0.232 324 A C 1.310 178.873 177.584 -0.034 0.000 1.018 324 A CA 0.309 52.320 52.037 -0.042 0.000 0.996 324 A CB -0.151 18.852 19.000 0.004 0.000 1.283 324 A HN 1.126 nan 8.150 nan 0.000 0.586 325 S N 0.115 115.769 115.700 -0.076 0.000 2.555 325 S HA 0.068 4.543 4.470 0.008 0.000 0.230 325 S C 0.964 175.510 174.600 -0.089 0.000 0.978 325 S CA 0.424 58.583 58.200 -0.069 0.000 0.934 325 S CB -0.922 62.209 63.200 -0.114 0.000 0.766 325 S HN 0.645 nan 8.310 nan 0.000 0.533 326 I N 0.522 121.022 120.570 -0.117 0.000 3.194 326 I HA 0.382 4.556 4.170 0.008 0.000 0.283 326 I C 0.828 177.017 176.117 0.120 0.000 1.199 326 I CA -0.627 60.621 61.300 -0.087 0.000 1.328 326 I CB 0.138 38.078 38.000 -0.099 0.000 1.404 326 I HN 0.069 nan 8.210 nan 0.000 0.618 327 D N 0.638 121.182 120.400 0.240 0.000 2.602 327 D HA 0.457 5.102 4.640 0.008 0.000 0.228 327 D C -0.393 175.982 176.300 0.124 0.000 1.202 327 D CA -0.319 53.793 54.000 0.187 0.000 1.084 327 D CB 1.286 42.189 40.800 0.170 0.000 1.204 327 D HN 0.365 nan 8.370 nan 0.000 0.629 328 K N -0.214 120.237 120.400 0.086 0.000 2.296 328 K HA 0.253 4.578 4.320 0.008 0.000 0.243 328 K C -0.526 176.082 176.600 0.012 0.000 1.082 328 K CA -0.627 55.693 56.287 0.056 0.000 0.929 328 K CB 0.140 32.673 32.500 0.054 0.000 1.353 328 K HN 0.245 nan 8.250 nan 0.000 0.536 329 Q N 1.631 121.428 119.800 -0.006 0.000 2.815 329 Q HA -0.019 4.326 4.340 0.008 0.000 0.235 329 Q C -0.497 175.473 176.000 -0.050 0.000 1.354 329 Q CA 0.453 56.242 55.803 -0.024 0.000 0.953 329 Q CB 0.012 28.732 28.738 -0.030 0.000 1.613 329 Q HN 0.377 nan 8.270 nan 0.000 0.572 330 D N 0.097 120.449 120.400 -0.080 0.000 2.995 330 D HA 0.001 4.645 4.640 0.008 0.000 0.289 330 D C 0.821 177.066 176.300 -0.093 0.000 1.116 330 D CA 0.667 54.594 54.000 -0.121 0.000 0.994 330 D CB 0.124 40.803 40.800 -0.201 0.000 1.209 330 D HN 0.626 nan 8.370 nan 0.000 0.458 331 H N 1.163 120.214 119.070 -0.032 0.000 2.265 331 H HA -0.061 4.500 4.556 0.008 0.000 0.293 331 H C 1.632 176.914 175.328 -0.077 0.000 1.089 331 H CA 1.654 57.677 56.048 -0.042 0.000 1.244 331 H CB -0.070 29.674 29.762 -0.030 0.000 1.355 331 H HN 0.237 nan 8.280 nan 0.000 0.485 332 A N 0.635 123.491 122.820 0.060 0.000 5.395 332 A HA -0.352 3.973 4.320 0.008 0.000 0.332 332 A C 1.602 179.080 177.584 -0.178 0.000 1.754 332 A CA 1.452 53.460 52.037 -0.047 0.000 0.716 332 A CB -1.879 17.078 19.000 -0.071 0.000 1.411 332 A HN 0.898 nan 8.150 nan 0.000 0.398 333 A N 0.575 123.227 122.820 -0.280 0.000 2.810 333 A HA 0.402 4.727 4.320 0.008 0.000 0.247 333 A C 0.500 177.758 177.584 -0.543 0.000 1.576 333 A CA 0.766 52.439 52.037 -0.607 0.000 1.294 333 A CB -1.052 17.681 19.000 -0.444 0.000 0.976 333 A HN 0.669 nan 8.150 nan 0.000 0.631 334 N N 0.834 119.327 118.700 -0.345 0.000 2.609 334 N HA 0.220 4.965 4.740 0.008 0.000 0.234 334 N C -2.188 173.267 175.510 -0.093 0.000 1.001 334 N CA -1.677 51.276 53.050 -0.161 0.000 0.926 334 N CB 1.399 39.858 38.487 -0.047 0.000 1.130 334 N HN -0.002 nan 8.380 nan 0.000 0.510 335 P HA -0.141 nan 4.420 nan 0.000 0.215 335 P C 1.317 178.633 177.300 0.026 0.000 1.163 335 P CA 1.240 64.402 63.100 0.102 0.000 0.894 335 P CB 0.338 32.120 31.700 0.137 0.000 0.791 336 c N -1.202 117.399 118.600 0.000 0.000 2.413 336 c HA -0.079 4.495 4.570 0.008 0.000 0.276 336 c C 2.941 177.074 174.090 0.071 0.000 1.248 336 c CA 1.573 57.916 56.329 0.024 0.000 1.742 336 c CB -2.066 40.464 42.510 0.033 0.000 2.017 336 c HN 0.340 nan 8.230 nan 0.000 0.481 337 G N -0.977 107.832 108.800 0.015 0.000 2.422 337 G HA2 -0.277 3.687 3.960 0.008 0.000 0.218 337 G HA3 -0.277 3.687 3.960 0.008 0.000 0.218 337 G C 1.581 176.413 174.900 -0.114 0.000 1.146 337 G CA 0.898 45.956 45.100 -0.070 0.000 0.769 337 G HN 0.681 nan 8.290 nan 0.000 0.547 338 Q N -0.238 119.524 119.800 -0.065 0.000 2.046 338 Q HA -0.029 4.315 4.340 0.008 0.000 0.200 338 Q C 2.588 178.542 176.000 -0.076 0.000 0.975 338 Q CA 1.074 56.841 55.803 -0.060 0.000 0.836 338 Q CB -0.170 28.582 28.738 0.025 0.000 0.896 338 Q HN 0.566 nan 8.270 nan 0.000 0.428 339 I N -0.011 120.533 120.570 -0.043 0.000 2.252 339 I HA -0.157 4.017 4.170 0.008 0.000 0.245 339 I C 2.344 178.336 176.117 -0.207 0.000 1.102 339 I CA 0.984 62.259 61.300 -0.042 0.000 1.385 339 I CB -0.611 37.390 38.000 0.003 0.000 1.064 339 I HN 0.334 nan 8.210 nan 0.000 0.414 340 G N 0.362 108.976 108.800 -0.310 0.000 2.442 340 G HA2 -0.315 3.650 3.960 0.008 0.000 0.219 340 G HA3 -0.315 3.650 3.960 0.008 0.000 0.219 340 G C 1.524 176.084 174.900 -0.567 0.000 1.141 340 G CA 0.979 45.580 45.100 -0.831 0.000 0.763 340 G HN 0.319 nan 8.290 nan 0.000 0.554 341 E N 0.208 120.198 120.200 -0.349 0.000 2.047 341 E HA -0.066 4.289 4.350 0.008 0.000 0.191 341 E C 2.745 179.174 176.600 -0.285 0.000 0.987 341 E CA 1.560 57.788 56.400 -0.286 0.000 0.799 341 E CB -0.474 29.096 29.700 -0.217 0.000 0.752 341 E HN 0.307 nan 8.360 nan 0.000 0.449 342 T N -0.134 114.264 114.554 -0.260 0.000 2.759 342 T HA -0.150 4.205 4.350 0.008 0.000 0.269 342 T C 1.862 176.319 174.700 -0.405 0.000 1.042 342 T CA 1.359 63.285 62.100 -0.291 0.000 1.140 342 T CB -0.322 68.425 68.868 -0.202 0.000 0.864 342 T HN -0.003 nan 8.240 nan 0.000 0.455 343 V N 1.915 121.601 119.914 -0.380 0.000 2.295 343 V HA -0.167 3.957 4.120 0.008 0.000 0.246 343 V C 2.406 178.289 176.094 -0.351 0.000 1.049 343 V CA 1.715 63.793 62.300 -0.371 0.000 1.024 343 V CB -0.552 30.991 31.823 -0.467 0.000 0.648 343 V HN 0.421 nan 8.190 nan 0.000 0.447 344 D N -0.040 120.143 120.400 -0.362 0.000 2.123 344 D HA -0.153 4.491 4.640 0.008 0.000 0.196 344 D C 2.143 178.296 176.300 -0.245 0.000 0.992 344 D CA 1.038 54.869 54.000 -0.281 0.000 0.833 344 D CB -0.266 40.377 40.800 -0.262 0.000 0.954 344 D HN 0.171 nan 8.370 nan 0.000 0.455 345 L N 1.166 122.230 121.223 -0.266 0.000 2.012 345 L HA -0.207 4.138 4.340 0.008 0.000 0.210 345 L C 2.103 178.814 176.870 -0.266 0.000 1.073 345 L CA 1.732 56.424 54.840 -0.247 0.000 0.748 345 L CB -1.261 40.643 42.059 -0.258 0.000 0.891 345 L HN 0.041 nan 8.230 nan 0.000 0.431 346 D N -0.676 119.506 120.400 -0.364 0.000 2.149 346 D HA -0.212 4.432 4.640 0.008 0.000 0.198 346 D C 1.999 178.170 176.300 -0.215 0.000 0.990 346 D CA 1.333 55.115 54.000 -0.362 0.000 0.839 346 D CB 0.210 40.684 40.800 -0.544 0.000 0.948 346 D HN 0.448 nan 8.370 nan 0.000 0.460 347 E N -0.012 120.077 120.200 -0.184 0.000 2.047 347 E HA -0.141 4.213 4.350 0.008 0.000 0.191 347 E C 2.252 178.783 176.600 -0.115 0.000 0.987 347 E CA 0.954 57.278 56.400 -0.126 0.000 0.799 347 E CB -0.240 29.389 29.700 -0.119 0.000 0.752 347 E HN 0.375 nan 8.360 nan 0.000 0.449 348 A N 1.223 123.965 122.820 -0.130 0.000 1.933 348 A HA -0.139 4.186 4.320 0.008 0.000 0.218 348 A C 2.508 180.035 177.584 -0.096 0.000 1.175 348 A CA 1.135 53.106 52.037 -0.111 0.000 0.628 348 A CB -0.614 18.314 19.000 -0.120 0.000 0.814 348 A HN 0.113 nan 8.150 nan 0.000 0.444 349 V N -0.151 119.693 119.914 -0.116 0.000 2.427 349 V HA -0.288 3.837 4.120 0.008 0.000 0.248 349 V C 2.616 178.663 176.094 -0.077 0.000 1.051 349 V CA 2.124 64.365 62.300 -0.099 0.000 1.048 349 V CB -0.811 30.934 31.823 -0.130 0.000 0.666 349 V HN 0.639 nan 8.190 nan 0.000 0.456 350 Q N -0.478 119.270 119.800 -0.086 0.000 2.020 350 Q HA -0.198 4.147 4.340 0.008 0.000 0.202 350 Q C 2.582 178.563 176.000 -0.031 0.000 0.982 350 Q CA 1.391 57.156 55.803 -0.064 0.000 0.838 350 Q CB -0.257 28.444 28.738 -0.061 0.000 0.899 350 Q HN 0.488 nan 8.270 nan 0.000 0.423 351 R N 0.535 121.018 120.500 -0.028 0.000 2.094 351 R HA -0.147 4.198 4.340 0.008 0.000 0.239 351 R C 2.230 178.562 176.300 0.054 0.000 1.137 351 R CA 1.515 57.616 56.100 0.001 0.000 0.943 351 R CB -1.250 29.032 30.300 -0.031 0.000 0.850 351 R HN 0.315 nan 8.270 nan 0.000 0.433 352 A N 1.381 124.222 122.820 0.035 0.000 1.892 352 A HA -0.148 4.177 4.320 0.008 0.000 0.218 352 A C 2.481 180.145 177.584 0.133 0.000 1.188 352 A CA 1.488 53.584 52.037 0.099 0.000 0.631 352 A CB -0.651 18.374 19.000 0.042 0.000 0.822 352 A HN 0.226 nan 8.150 nan 0.000 0.447 353 L N -1.083 120.158 121.223 0.030 0.000 2.109 353 L HA -0.151 4.194 4.340 0.008 0.000 0.207 353 L C 2.567 179.413 176.870 -0.041 0.000 1.086 353 L CA 1.376 56.183 54.840 -0.055 0.000 0.760 353 L CB -0.603 41.363 42.059 -0.155 0.000 0.910 353 L HN 0.467 nan 8.230 nan 0.000 0.437 354 E N -0.235 119.971 120.200 0.010 0.000 2.110 354 E HA -0.255 4.100 4.350 0.008 0.000 0.193 354 E C 1.965 178.613 176.600 0.080 0.000 0.988 354 E CA 1.393 57.808 56.400 0.025 0.000 0.804 354 E CB -0.146 29.577 29.700 0.038 0.000 0.745 354 E HN 0.369 nan 8.360 nan 0.000 0.458 355 F N 1.476 121.431 119.950 0.009 0.000 2.098 355 F HA -0.048 4.483 4.527 0.008 0.000 0.294 355 F C 2.232 178.072 175.800 0.068 0.000 1.107 355 F CA 1.415 59.441 58.000 0.042 0.000 1.234 355 F CB -0.476 38.561 39.000 0.063 0.000 1.002 355 F HN -0.076 nan 8.300 nan 0.000 0.472 356 A N 0.091 122.867 122.820 -0.073 0.000 2.070 356 A HA -0.191 4.134 4.320 0.008 0.000 0.220 356 A C 2.294 179.882 177.584 0.007 0.000 1.159 356 A CA 1.617 53.596 52.037 -0.098 0.000 0.656 356 A CB -0.859 18.262 19.000 0.201 0.000 0.800 356 A HN 0.501 nan 8.150 nan 0.000 0.453 357 K N 0.455 120.854 120.400 -0.002 0.000 2.103 357 K HA -0.140 4.184 4.320 0.008 0.000 0.204 357 K C 1.817 178.400 176.600 -0.028 0.000 1.052 357 K CA 1.607 57.910 56.287 0.027 0.000 0.945 357 K CB -0.109 32.354 32.500 -0.062 0.000 0.722 357 K HN 0.650 nan 8.250 nan 0.000 0.443 358 K N -0.682 119.653 120.400 -0.107 0.000 2.393 358 K HA 0.020 4.345 4.320 0.008 0.000 0.193 358 K C 1.600 178.100 176.600 -0.167 0.000 1.026 358 K CA 0.406 56.630 56.287 -0.106 0.000 1.064 358 K CB 0.517 32.976 32.500 -0.068 0.000 0.833 358 K HN -0.003 nan 8.250 nan 0.000 0.521 359 E N 1.360 121.380 120.200 -0.300 0.000 2.201 359 E HA -0.025 4.330 4.350 0.008 0.000 0.193 359 E C 1.114 177.609 176.600 -0.176 0.000 0.957 359 E CA 1.136 57.353 56.400 -0.305 0.000 0.858 359 E CB 0.219 29.554 29.700 -0.607 0.000 0.816 359 E HN 0.458 nan 8.360 nan 0.000 0.475 360 G N 1.641 110.353 108.800 -0.147 0.000 2.168 360 G HA2 -0.254 3.711 3.960 0.008 0.000 0.263 360 G HA3 -0.254 3.711 3.960 0.008 0.000 0.263 360 G C 0.522 175.352 174.900 -0.116 0.000 0.977 360 G CA 0.681 45.721 45.100 -0.099 0.000 0.659 360 G HN 0.334 nan 8.290 nan 0.000 0.533 361 N N 0.079 118.703 118.700 -0.127 0.000 2.305 361 N HA 0.150 4.895 4.740 0.008 0.000 0.248 361 N C -0.445 174.998 175.510 -0.112 0.000 1.290 361 N CA 0.218 53.203 53.050 -0.108 0.000 0.873 361 N CB 1.125 39.565 38.487 -0.080 0.000 1.261 361 N HN 0.256 nan 8.380 nan 0.000 0.504 362 T N 1.583 116.066 114.554 -0.120 0.000 2.792 362 T HA 0.325 4.679 4.350 0.008 0.000 0.280 362 T C -0.332 174.332 174.700 -0.061 0.000 0.990 362 T CA -0.452 61.597 62.100 -0.085 0.000 0.960 362 T CB 1.883 70.733 68.868 -0.030 0.000 0.939 362 T HN 0.021 nan 8.240 nan 0.000 0.439 363 L N 5.835 127.027 121.223 -0.051 0.000 2.260 363 L HA 0.582 4.927 4.340 0.008 0.000 0.289 363 L C -0.791 176.090 176.870 0.018 0.000 1.057 363 L CA -0.195 54.626 54.840 -0.032 0.000 0.811 363 L CB 0.400 42.452 42.059 -0.012 0.000 1.184 363 L HN 0.394 nan 8.230 nan 0.000 0.429 364 V N 7.119 127.081 119.914 0.080 0.000 2.394 364 V HA 0.468 4.593 4.120 0.008 0.000 0.282 364 V C 0.216 176.339 176.094 0.048 0.000 1.031 364 V CA -0.335 62.017 62.300 0.086 0.000 0.881 364 V CB 1.323 33.242 31.823 0.160 0.000 0.982 364 V HN 0.637 nan 8.190 nan 0.000 0.451 365 I N 5.040 125.604 120.570 -0.009 0.000 2.466 365 I HA 0.513 4.688 4.170 0.008 0.000 0.289 365 I C -0.770 175.299 176.117 -0.081 0.000 1.026 365 I CA -0.754 60.522 61.300 -0.042 0.000 1.078 365 I CB 2.200 40.157 38.000 -0.071 0.000 1.249 365 I HN 0.267 nan 8.210 nan 0.000 0.429 366 V N 4.807 124.678 119.914 -0.071 0.000 2.495 366 V HA 0.666 4.791 4.120 0.008 0.000 0.298 366 V C -0.048 175.985 176.094 -0.102 0.000 1.031 366 V CA -0.265 61.979 62.300 -0.093 0.000 0.871 366 V CB 1.897 33.680 31.823 -0.068 0.000 0.988 366 V HN 0.854 nan 8.190 nan 0.000 0.432 367 T N 2.860 117.327 114.554 -0.144 0.000 2.754 367 T HA 0.765 5.120 4.350 0.008 0.000 0.296 367 T C -1.340 173.316 174.700 -0.073 0.000 1.205 367 T CA 0.105 62.139 62.100 -0.110 0.000 1.009 367 T CB 2.002 70.711 68.868 -0.264 0.000 1.368 367 T HN 1.007 nan 8.240 nan 0.000 0.509 368 A N 2.863 125.714 122.820 0.051 0.000 2.842 368 A HA 0.654 4.979 4.320 0.008 0.000 0.339 368 A C 0.204 177.866 177.584 0.130 0.000 1.177 368 A CA -0.269 51.803 52.037 0.059 0.000 0.797 368 A CB -0.621 18.418 19.000 0.065 0.000 1.094 368 A HN 0.974 nan 8.150 nan 0.000 0.474 369 D N 0.698 121.160 120.400 0.105 0.000 3.287 369 D HA -0.217 4.428 4.640 0.008 0.000 0.177 369 D C 0.594 177.076 176.300 0.304 0.000 1.205 369 D CA 2.424 56.571 54.000 0.245 0.000 1.054 369 D CB -0.503 40.452 40.800 0.259 0.000 0.550 369 D HN 0.888 nan 8.370 nan 0.000 0.595 370 H N -0.782 118.266 119.070 -0.037 0.000 2.850 370 H HA 0.826 5.386 4.556 0.007 0.000 0.297 370 H C -0.175 175.066 175.328 -0.145 0.000 1.508 370 H CA -0.307 55.532 56.048 -0.349 0.000 1.513 370 H CB -0.138 29.326 29.762 -0.496 0.000 1.803 370 H HN 0.479 nan 8.280 nan 0.000 0.830 371 A N 0.279 122.938 122.820 -0.268 0.000 2.340 371 A HA 0.462 4.786 4.320 0.008 0.000 0.268 371 A C -0.741 176.733 177.584 -0.183 0.000 1.100 371 A CA -0.137 51.864 52.037 -0.061 0.000 0.803 371 A CB -0.196 18.862 19.000 0.096 0.000 1.043 371 A HN 0.790 nan 8.150 nan 0.000 0.488 372 H N -0.553 118.465 119.070 -0.086 0.000 2.869 372 H HA 0.647 5.207 4.556 0.007 0.000 0.342 372 H C 0.758 176.100 175.328 0.023 0.000 1.250 372 H CA 0.114 56.152 56.048 -0.017 0.000 1.217 372 H CB 1.811 31.570 29.762 -0.004 0.000 1.917 372 H HN 0.623 nan 8.280 nan 0.000 0.586 373 A N 0.109 123.032 122.820 0.172 0.000 2.275 373 A HA 0.164 4.489 4.320 0.008 0.000 0.212 373 A C 0.130 177.713 177.584 -0.002 0.000 1.201 373 A CA -0.109 51.980 52.037 0.086 0.000 0.843 373 A CB -0.393 18.661 19.000 0.090 0.000 0.873 373 A HN 0.455 nan 8.150 nan 0.000 0.492 374 S N 1.383 117.068 115.700 -0.025 0.000 2.558 374 S HA 0.328 4.803 4.470 0.008 0.000 0.288 374 S C -0.050 174.425 174.600 -0.209 0.000 1.318 374 S CA 0.159 58.183 58.200 -0.293 0.000 1.056 374 S CB 0.403 63.504 63.200 -0.166 0.000 0.853 374 S HN 0.542 nan 8.310 nan 0.000 0.505 375 Q N 0.926 120.556 119.800 -0.283 0.000 2.418 375 Q HA 0.475 4.820 4.340 0.008 0.000 0.282 375 Q C -1.018 174.906 176.000 -0.126 0.000 1.044 375 Q CA -0.449 55.267 55.803 -0.145 0.000 0.813 375 Q CB 1.978 30.656 28.738 -0.100 0.000 1.428 375 Q HN 0.624 nan 8.270 nan 0.000 0.402 376 I N 1.930 122.464 120.570 -0.059 0.000 2.321 376 I HA 0.437 4.612 4.170 0.008 0.000 0.291 376 I C 0.346 176.452 176.117 -0.018 0.000 0.998 376 I CA -0.839 60.444 61.300 -0.028 0.000 1.227 376 I CB 1.162 39.162 38.000 -0.000 0.000 1.368 376 I HN 0.305 nan 8.210 nan 0.000 0.466 377 V N 2.973 122.880 119.914 -0.011 0.000 3.158 377 V HA 0.830 4.954 4.120 0.008 0.000 0.315 377 V C 0.334 176.435 176.094 0.012 0.000 1.148 377 V CA -1.121 61.179 62.300 -0.000 0.000 1.042 377 V CB 1.538 33.361 31.823 -0.001 0.000 1.101 377 V HN 0.726 nan 8.190 nan 0.000 0.448 378 A N 1.971 124.800 122.820 0.015 0.000 2.511 378 A HA 0.528 4.853 4.320 0.008 0.000 0.242 378 A C -1.692 175.907 177.584 0.025 0.000 1.069 378 A CA -0.850 51.198 52.037 0.019 0.000 0.763 378 A CB -0.419 18.593 19.000 0.018 0.000 1.001 378 A HN 0.846 nan 8.150 nan 0.000 0.498 379 P HA 0.200 nan 4.420 nan 0.000 0.212 379 P C -1.324 175.994 177.300 0.031 0.000 1.816 379 P CA -0.014 63.104 63.100 0.030 0.000 0.944 379 P CB -0.299 31.418 31.700 0.027 0.000 1.896 380 D N -2.342 118.078 120.400 0.034 0.000 2.732 380 D HA 0.208 4.852 4.640 0.008 0.000 0.292 380 D C 1.159 177.487 176.300 0.047 0.000 1.135 380 D CA -0.663 53.357 54.000 0.034 0.000 1.071 380 D CB -0.218 40.598 40.800 0.027 0.000 1.457 380 D HN -0.308 nan 8.370 nan 0.000 0.547 381 T N -0.625 113.957 114.554 0.046 0.000 2.564 381 T HA -0.221 4.133 4.350 0.008 0.000 0.264 381 T C 0.602 175.358 174.700 0.093 0.000 1.100 381 T CA 1.623 63.762 62.100 0.064 0.000 1.171 381 T CB -0.577 68.319 68.868 0.046 0.000 0.863 381 T HN 0.291 nan 8.240 nan 0.000 0.430 382 K N 0.825 121.269 120.400 0.073 0.000 2.472 382 K HA 0.309 4.634 4.320 0.008 0.000 0.280 382 K C 0.638 177.282 176.600 0.072 0.000 1.028 382 K CA 0.222 56.555 56.287 0.078 0.000 1.045 382 K CB 0.618 33.149 32.500 0.052 0.000 0.902 382 K HN 0.319 nan 8.250 nan 0.000 0.478 383 A N 5.706 128.572 122.820 0.077 0.000 2.010 383 A HA 0.231 4.556 4.320 0.008 0.000 0.210 383 A C -1.432 176.170 177.584 0.030 0.000 1.479 383 A CA 0.002 52.069 52.037 0.050 0.000 0.748 383 A CB -0.757 18.266 19.000 0.038 0.000 1.125 383 A HN 0.684 nan 8.150 nan 0.000 0.522 384 P HA 0.421 nan 4.420 nan 0.000 0.342 384 P C 1.004 178.325 177.300 0.036 0.000 1.397 384 P CA 0.872 63.978 63.100 0.010 0.000 0.838 384 P CB -0.436 31.273 31.700 0.014 0.000 2.030 385 G N -0.768 108.084 108.800 0.087 0.000 2.569 385 G HA2 -0.217 3.747 3.960 0.008 0.000 0.259 385 G HA3 -0.217 3.747 3.960 0.008 0.000 0.259 385 G C -0.642 174.315 174.900 0.095 0.000 1.263 385 G CA -0.091 45.102 45.100 0.155 0.000 0.928 385 G HN 0.587 nan 8.290 nan 0.000 0.572 386 L N 1.971 123.193 121.223 -0.002 0.000 2.281 386 L HA 0.590 4.934 4.340 0.008 0.000 0.285 386 L C 1.097 178.021 176.870 0.092 0.000 1.074 386 L CA 0.120 54.916 54.840 -0.074 0.000 0.817 386 L CB 1.064 43.059 42.059 -0.105 0.000 1.168 386 L HN 1.036 nan 8.230 nan 0.000 0.434 387 T N 0.584 115.173 114.554 0.059 0.000 2.887 387 T HA 0.642 4.996 4.350 0.008 0.000 0.292 387 T C -0.854 173.903 174.700 0.095 0.000 1.087 387 T CA -0.870 61.287 62.100 0.095 0.000 1.009 387 T CB 2.562 71.468 68.868 0.062 0.000 1.203 387 T HN 0.591 nan 8.240 nan 0.000 0.518 388 Q N -0.143 119.719 119.800 0.104 0.000 2.378 388 Q HA 0.575 4.920 4.340 0.008 0.000 0.262 388 Q C -1.849 174.204 176.000 0.088 0.000 0.978 388 Q CA -0.879 54.980 55.803 0.093 0.000 0.918 388 Q CB 2.026 30.825 28.738 0.101 0.000 1.415 388 Q HN 1.184 nan 8.270 nan 0.000 0.409 389 A N 3.801 126.666 122.820 0.076 0.000 2.309 389 A HA 0.756 5.081 4.320 0.008 0.000 0.298 389 A C -1.129 176.506 177.584 0.086 0.000 1.165 389 A CA -0.287 51.794 52.037 0.073 0.000 0.821 389 A CB 0.425 19.460 19.000 0.058 0.000 1.102 389 A HN 0.627 nan 8.150 nan 0.000 0.500 390 L N 1.901 123.187 121.223 0.104 0.000 2.381 390 L HA 0.371 4.715 4.340 0.008 0.000 0.268 390 L C -0.358 176.571 176.870 0.099 0.000 0.997 390 L CA -0.560 54.371 54.840 0.152 0.000 0.818 390 L CB 2.318 44.538 42.059 0.268 0.000 1.310 390 L HN 0.763 nan 8.230 nan 0.000 0.416 391 N N 0.269 119.009 118.700 0.067 0.000 2.444 391 N HA 0.447 5.191 4.740 0.008 0.000 0.271 391 N C -0.325 175.068 175.510 -0.194 0.000 1.069 391 N CA -0.382 52.645 53.050 -0.040 0.000 0.965 391 N CB 1.298 39.758 38.487 -0.046 0.000 1.092 391 N HN 0.688 nan 8.380 nan 0.000 0.476 392 T N -1.578 112.844 114.554 -0.220 0.000 2.910 392 T HA 0.246 4.600 4.350 0.008 0.000 0.279 392 T C 1.103 175.607 174.700 -0.327 0.000 0.989 392 T CA -0.730 61.140 62.100 -0.384 0.000 0.968 392 T CB 1.384 70.137 68.868 -0.192 0.000 1.135 392 T HN 0.407 nan 8.240 nan 0.000 0.562 393 K N -0.163 120.044 120.400 -0.321 0.000 2.147 393 K HA -0.130 4.194 4.320 0.008 0.000 0.205 393 K C 1.119 177.643 176.600 -0.126 0.000 1.049 393 K CA 1.518 57.685 56.287 -0.200 0.000 0.936 393 K CB -0.293 32.119 32.500 -0.146 0.000 0.722 393 K HN 0.563 nan 8.250 nan 0.000 0.446 394 D N -0.178 120.156 120.400 -0.110 0.000 2.371 394 D HA -0.033 4.612 4.640 0.008 0.000 0.221 394 D C 0.792 177.052 176.300 -0.066 0.000 0.986 394 D CA 1.171 55.127 54.000 -0.072 0.000 0.899 394 D CB 0.183 40.949 40.800 -0.056 0.000 0.902 394 D HN 0.518 nan 8.370 nan 0.000 0.530 395 G N 0.565 109.315 108.800 -0.084 0.000 2.212 395 G HA2 -0.065 3.899 3.960 0.008 0.000 0.255 395 G HA3 -0.065 3.899 3.960 0.008 0.000 0.255 395 G C 0.132 175.001 174.900 -0.051 0.000 1.062 395 G CA 0.247 45.307 45.100 -0.067 0.000 0.815 395 G HN 0.636 nan 8.290 nan 0.000 0.497 396 A N -1.412 121.375 122.820 -0.054 0.000 2.498 396 A HA 0.964 5.288 4.320 0.008 0.000 0.298 396 A C 0.073 177.639 177.584 -0.029 0.000 1.075 396 A CA 0.012 52.029 52.037 -0.033 0.000 0.714 396 A CB 2.132 21.116 19.000 -0.026 0.000 1.299 396 A HN 1.881 nan 8.150 nan 0.000 0.407 397 V N 2.287 122.196 119.914 -0.008 0.000 2.607 397 V HA 0.761 4.886 4.120 0.008 0.000 0.289 397 V C -0.111 175.997 176.094 0.024 0.000 1.053 397 V CA -0.486 61.819 62.300 0.010 0.000 0.996 397 V CB 1.178 33.012 31.823 0.019 0.000 0.995 397 V HN 1.033 nan 8.190 nan 0.000 0.476 398 M N 6.403 126.032 119.600 0.047 0.000 2.321 398 M HA 0.654 5.139 4.480 0.008 0.000 0.315 398 M C -1.705 174.636 176.300 0.068 0.000 1.052 398 M CA -0.539 54.796 55.300 0.058 0.000 0.936 398 M CB 1.897 34.545 32.600 0.080 0.000 1.639 398 M HN 0.588 nan 8.290 nan 0.000 0.433 399 V N 5.939 125.883 119.914 0.051 0.000 2.532 399 V HA 0.567 4.692 4.120 0.008 0.000 0.295 399 V C -0.308 175.805 176.094 0.033 0.000 1.041 399 V CA -0.463 61.867 62.300 0.049 0.000 0.926 399 V CB 1.885 33.733 31.823 0.042 0.000 0.992 399 V HN 0.962 nan 8.190 nan 0.000 0.457 400 M N 3.624 123.244 119.600 0.033 0.000 2.457 400 M HA 0.571 5.055 4.480 0.008 0.000 0.300 400 M C -0.596 175.672 176.300 -0.055 0.000 1.141 400 M CA -0.258 55.022 55.300 -0.033 0.000 0.901 400 M CB 2.619 35.210 32.600 -0.014 0.000 1.687 400 M HN 0.760 nan 8.290 nan 0.000 0.449 401 S N 0.872 116.462 115.700 -0.183 0.000 2.542 401 S HA 0.592 5.067 4.470 0.008 0.000 0.293 401 S C -0.660 173.724 174.600 -0.360 0.000 1.089 401 S CA -0.649 57.473 58.200 -0.129 0.000 0.961 401 S CB 1.217 64.388 63.200 -0.048 0.000 1.062 401 S HN 0.710 nan 8.310 nan 0.000 0.483 402 Y N 1.531 121.832 120.300 0.002 0.000 2.559 402 Y HA 0.410 4.965 4.550 0.009 0.000 0.279 402 Y C 2.225 178.136 175.900 0.017 0.000 1.117 402 Y CA 0.443 58.548 58.100 0.009 0.000 1.263 402 Y CB -0.151 38.305 38.460 -0.006 0.000 1.230 402 Y HN 1.096 nan 8.280 nan 0.000 0.528 403 G N 0.979 109.856 108.800 0.129 0.000 2.155 403 G HA2 -0.350 3.614 3.960 0.008 0.000 0.257 403 G HA3 -0.350 3.614 3.960 0.008 0.000 0.257 403 G C -0.170 174.788 174.900 0.097 0.000 0.983 403 G CA 0.641 45.798 45.100 0.095 0.000 0.676 403 G HN 0.564 nan 8.290 nan 0.000 0.528 404 N N -0.937 117.829 118.700 0.109 0.000 2.741 404 N HA 0.728 5.472 4.740 0.008 0.000 0.310 404 N C -0.381 175.169 175.510 0.066 0.000 1.295 404 N CA -0.380 52.716 53.050 0.076 0.000 0.893 404 N CB 1.042 39.569 38.487 0.068 0.000 1.247 404 N HN 0.028 nan 8.380 nan 0.000 0.596 405 S N -1.045 114.686 115.700 0.052 0.000 2.489 405 S HA 0.162 4.637 4.470 0.008 0.000 0.291 405 S C -0.551 174.044 174.600 -0.009 0.000 1.151 405 S CA -0.719 57.518 58.200 0.062 0.000 1.082 405 S CB 0.569 63.835 63.200 0.109 0.000 1.019 405 S HN 0.614 nan 8.310 nan 0.000 0.492 406 E N 1.498 121.645 120.200 -0.087 0.000 2.413 406 E HA 0.000 4.355 4.350 0.008 0.000 0.263 406 E C -0.427 176.161 176.600 -0.019 0.000 1.015 406 E CA 0.331 56.666 56.400 -0.109 0.000 0.916 406 E CB 0.248 29.831 29.700 -0.196 0.000 0.947 406 E HN 0.603 nan 8.360 nan 0.000 0.440 407 E N 1.207 121.394 120.200 -0.022 0.000 2.759 407 E HA -0.187 4.168 4.350 0.008 0.000 0.280 407 E C -1.654 174.948 176.600 0.003 0.000 1.009 407 E CA 1.301 57.700 56.400 -0.001 0.000 0.849 407 E CB -0.999 28.712 29.700 0.019 0.000 1.415 407 E HN 0.572 nan 8.360 nan 0.000 0.412 408 D N -1.141 119.254 120.400 -0.007 0.000 2.746 408 D HA 0.122 4.766 4.640 0.008 0.000 0.211 408 D C -1.014 175.279 176.300 -0.012 0.000 1.242 408 D CA -0.148 53.850 54.000 -0.004 0.000 0.790 408 D CB 1.489 42.295 40.800 0.009 0.000 1.744 408 D HN 0.018 nan 8.370 nan 0.000 0.520 409 S N 1.500 117.194 115.700 -0.009 0.000 2.592 409 S HA 0.151 4.626 4.470 0.008 0.000 0.271 409 S C 0.252 174.856 174.600 0.007 0.000 1.326 409 S CA -0.550 57.650 58.200 0.001 0.000 1.024 409 S CB 0.757 63.967 63.200 0.016 0.000 0.921 409 S HN 0.349 nan 8.310 nan 0.000 0.527 410 Q N 2.967 122.796 119.800 0.048 0.000 2.304 410 Q HA 0.092 4.437 4.340 0.008 0.000 0.301 410 Q C -0.291 175.730 176.000 0.034 0.000 1.063 410 Q CA 0.387 56.250 55.803 0.100 0.000 0.947 410 Q CB 0.249 29.117 28.738 0.217 0.000 1.201 410 Q HN 0.604 nan 8.270 nan 0.000 0.389 411 E N 2.211 122.408 120.200 -0.005 0.000 2.345 411 E HA 0.161 4.515 4.350 0.008 0.000 0.259 411 E C -0.549 175.993 176.600 -0.097 0.000 1.117 411 E CA -0.388 55.932 56.400 -0.133 0.000 0.913 411 E CB 0.611 30.275 29.700 -0.060 0.000 1.057 411 E HN 0.617 nan 8.360 nan 0.000 0.432 412 H N -0.488 118.499 119.070 -0.140 0.000 2.525 412 H HA 0.344 4.905 4.556 0.008 0.000 0.340 412 H C 0.003 175.287 175.328 -0.072 0.000 1.168 412 H CA -0.824 55.071 56.048 -0.255 0.000 1.247 412 H CB 1.533 31.222 29.762 -0.122 0.000 1.568 412 H HN 0.450 nan 8.280 nan 0.000 0.536 413 T N -1.526 113.078 114.554 0.083 0.000 2.916 413 T HA 0.382 4.736 4.350 0.008 0.000 0.292 413 T C 1.031 175.880 174.700 0.249 0.000 1.064 413 T CA -0.730 61.449 62.100 0.132 0.000 1.011 413 T CB 1.634 70.555 68.868 0.089 0.000 1.152 413 T HN 0.669 nan 8.240 nan 0.000 0.510 414 G N 0.089 109.022 108.800 0.221 0.000 3.189 414 G HA2 0.242 4.206 3.960 0.008 0.000 0.225 414 G HA3 0.242 4.206 3.960 0.008 0.000 0.225 414 G C 0.531 175.469 174.900 0.065 0.000 1.159 414 G CA -0.131 45.105 45.100 0.227 0.000 0.763 414 G HN 0.862 nan 8.290 nan 0.000 0.549 415 S N 1.086 116.858 115.700 0.119 0.000 2.537 415 S HA 0.155 4.630 4.470 0.008 0.000 0.286 415 S C 1.007 175.638 174.600 0.052 0.000 1.299 415 S CA -0.511 57.724 58.200 0.059 0.000 1.067 415 S CB 0.211 63.453 63.200 0.070 0.000 0.864 415 S HN 0.617 nan 8.310 nan 0.000 0.494 416 Q N 3.929 123.692 119.800 -0.062 0.000 2.369 416 Q HA 0.265 4.610 4.340 0.008 0.000 0.295 416 Q C -0.591 175.355 176.000 -0.091 0.000 1.075 416 Q CA 0.164 55.891 55.803 -0.128 0.000 0.941 416 Q CB 0.243 28.930 28.738 -0.085 0.000 1.260 416 Q HN 0.628 nan 8.270 nan 0.000 0.417 417 L N 0.806 121.852 121.223 -0.295 0.000 2.303 417 L HA 0.556 4.901 4.340 0.008 0.000 0.266 417 L C 0.203 177.057 176.870 -0.026 0.000 1.011 417 L CA -1.204 53.515 54.840 -0.203 0.000 0.818 417 L CB 1.797 43.703 42.059 -0.255 0.000 1.326 417 L HN 0.674 nan 8.230 nan 0.000 0.435 418 R N 1.769 122.340 120.500 0.118 0.000 2.490 418 R HA 0.575 4.920 4.340 0.008 0.000 0.280 418 R C -1.213 175.248 176.300 0.269 0.000 1.077 418 R CA -0.156 56.049 56.100 0.175 0.000 1.065 418 R CB 0.846 31.212 30.300 0.110 0.000 1.003 418 R HN 0.661 nan 8.270 nan 0.000 0.470 419 I N 2.391 123.091 120.570 0.217 0.000 2.722 419 I HA 0.601 4.775 4.170 0.008 0.000 0.295 419 I C -1.740 174.420 176.117 0.071 0.000 1.161 419 I CA -0.500 60.870 61.300 0.117 0.000 1.032 419 I CB 2.195 40.228 38.000 0.056 0.000 1.244 419 I HN 0.838 nan 8.210 nan 0.000 0.421 420 A N 5.214 128.053 122.820 0.032 0.000 2.539 420 A HA 1.011 5.335 4.320 0.008 0.000 0.296 420 A C -1.466 176.137 177.584 0.033 0.000 1.073 420 A CA -0.096 51.967 52.037 0.043 0.000 0.700 420 A CB 1.805 20.836 19.000 0.051 0.000 1.296 420 A HN 1.169 nan 8.150 nan 0.000 0.405 421 A N -0.106 122.749 122.820 0.058 0.000 2.564 421 A HA 0.883 5.207 4.320 0.008 0.000 0.288 421 A C -1.681 175.989 177.584 0.143 0.000 1.164 421 A CA -0.451 51.628 52.037 0.070 0.000 0.712 421 A CB 1.301 20.321 19.000 0.034 0.000 1.303 421 A HN 2.082 nan 8.150 nan 0.000 0.418 422 Y N -0.414 119.884 120.300 -0.004 0.000 2.519 422 Y HA 0.565 5.119 4.550 0.007 0.000 0.336 422 Y C 0.135 176.027 175.900 -0.013 0.000 1.089 422 Y CA 0.494 58.591 58.100 -0.005 0.000 1.025 422 Y CB 1.471 39.929 38.460 -0.003 0.000 1.318 422 Y HN 2.457 nan 8.280 nan 0.000 0.452 423 G N 4.409 112.579 108.800 -1.050 0.000 2.631 423 G HA2 -0.080 3.885 3.960 0.008 0.000 0.504 423 G HA3 -0.080 3.885 3.960 0.008 0.000 0.504 423 G C -3.100 171.580 174.900 -0.367 0.000 1.306 423 G CA -0.757 43.884 45.100 -0.765 0.000 0.897 423 G HN 0.617 nan 8.290 nan 0.000 0.520 424 P HA 0.122 nan 4.420 nan 0.000 0.262 424 P C 0.329 177.543 177.300 -0.144 0.000 1.182 424 P CA 1.296 64.241 63.100 -0.258 0.000 0.761 424 P CB 0.053 31.628 31.700 -0.208 0.000 0.795 425 H N 0.810 119.829 119.070 -0.085 0.000 3.415 425 H HA -0.208 4.353 4.556 0.007 0.000 0.213 425 H C 1.453 176.751 175.328 -0.050 0.000 1.091 425 H CA 1.065 57.079 56.048 -0.057 0.000 1.182 425 H CB -2.103 27.629 29.762 -0.050 0.000 1.160 425 H HN 0.607 nan 8.280 nan 0.000 0.319 426 A N 0.978 123.795 122.820 -0.005 0.000 1.978 426 A HA -0.001 4.324 4.320 0.008 0.000 0.220 426 A C 2.617 180.213 177.584 0.019 0.000 1.170 426 A CA 2.485 54.521 52.037 -0.003 0.000 0.636 426 A CB -0.702 18.273 19.000 -0.043 0.000 0.810 426 A HN 0.637 nan 8.150 nan 0.000 0.448 427 A N 0.608 123.435 122.820 0.011 0.000 1.958 427 A HA -0.243 4.082 4.320 0.008 0.000 0.221 427 A C 1.668 179.277 177.584 0.042 0.000 1.178 427 A CA 1.729 53.779 52.037 0.022 0.000 0.642 427 A CB -0.734 18.273 19.000 0.011 0.000 0.816 427 A HN 0.593 nan 8.150 nan 0.000 0.453 428 N N 0.006 118.739 118.700 0.056 0.000 2.666 428 N HA -0.075 4.670 4.740 0.008 0.000 0.194 428 N C 1.278 176.820 175.510 0.054 0.000 1.220 428 N CA 1.395 54.480 53.050 0.059 0.000 0.928 428 N CB 0.112 38.639 38.487 0.067 0.000 0.997 428 N HN 0.655 nan 8.380 nan 0.000 0.447 429 V N -3.766 116.177 119.914 0.049 0.000 3.645 429 V HA 0.221 4.346 4.120 0.008 0.000 0.275 429 V C 0.842 176.977 176.094 0.068 0.000 1.356 429 V CA -0.163 62.167 62.300 0.051 0.000 1.051 429 V CB -0.020 31.820 31.823 0.029 0.000 0.828 429 V HN -0.225 nan 8.190 nan 0.000 0.441 430 V N 2.859 122.809 119.914 0.060 0.000 2.843 430 V HA 0.610 4.735 4.120 0.008 0.000 0.305 430 V C 1.462 177.596 176.094 0.066 0.000 1.065 430 V CA 1.106 63.443 62.300 0.061 0.000 1.116 430 V CB -0.302 31.550 31.823 0.049 0.000 0.968 430 V HN 1.129 nan 8.190 nan 0.000 0.487 431 G N 3.027 111.867 108.800 0.067 0.000 2.598 431 G HA2 -0.163 3.802 3.960 0.008 0.000 0.244 431 G HA3 -0.163 3.802 3.960 0.008 0.000 0.244 431 G C -0.711 174.238 174.900 0.083 0.000 1.302 431 G CA 0.086 45.225 45.100 0.066 0.000 0.903 431 G HN 1.284 nan 8.290 nan 0.000 0.575 432 L N 1.671 122.941 121.223 0.079 0.000 2.290 432 L HA 0.734 5.079 4.340 0.008 0.000 0.284 432 L C 1.020 177.957 176.870 0.111 0.000 1.078 432 L CA 1.098 55.995 54.840 0.095 0.000 0.815 432 L CB 1.008 43.112 42.059 0.076 0.000 1.162 432 L HN 1.552 nan 8.230 nan 0.000 0.435 433 T N 0.354 114.999 114.554 0.152 0.000 2.804 433 T HA 0.564 4.918 4.350 0.008 0.000 0.290 433 T C -0.955 173.875 174.700 0.216 0.000 1.099 433 T CA -0.853 61.343 62.100 0.160 0.000 1.011 433 T CB 1.351 70.307 68.868 0.146 0.000 1.291 433 T HN 0.577 nan 8.240 nan 0.000 0.523 434 D N -0.966 119.557 120.400 0.205 0.000 2.272 434 D HA 0.313 4.957 4.640 0.008 0.000 0.247 434 D C 1.236 177.684 176.300 0.247 0.000 0.990 434 D CA -0.635 53.505 54.000 0.233 0.000 0.931 434 D CB 2.101 43.007 40.800 0.176 0.000 1.195 434 D HN 0.685 nan 8.370 nan 0.000 0.477 435 Q N 0.366 120.353 119.800 0.313 0.000 2.135 435 Q HA -0.186 4.159 4.340 0.008 0.000 0.204 435 Q C 1.443 177.556 176.000 0.189 0.000 0.981 435 Q CA 2.176 58.143 55.803 0.274 0.000 0.856 435 Q CB -0.045 28.929 28.738 0.393 0.000 0.902 435 Q HN 0.734 nan 8.270 nan 0.000 0.425 436 T N -2.053 112.594 114.554 0.155 0.000 2.962 436 T HA -0.103 4.251 4.350 0.008 0.000 0.270 436 T C 1.235 176.121 174.700 0.309 0.000 1.088 436 T CA 1.063 63.270 62.100 0.178 0.000 1.127 436 T CB -0.158 68.787 68.868 0.127 0.000 0.883 436 T HN 0.242 nan 8.240 nan 0.000 0.493 437 D N 1.018 121.570 120.400 0.253 0.000 2.178 437 D HA -0.037 4.607 4.640 0.008 0.000 0.201 437 D C 1.971 178.402 176.300 0.218 0.000 0.980 437 D CA 0.669 54.825 54.000 0.260 0.000 0.842 437 D CB -0.158 40.740 40.800 0.164 0.000 0.948 437 D HN 0.278 nan 8.370 nan 0.000 0.472 438 L N 0.595 121.908 121.223 0.150 0.000 2.079 438 L HA -0.170 4.174 4.340 0.008 0.000 0.210 438 L C 2.019 178.955 176.870 0.110 0.000 1.081 438 L CA 1.342 56.232 54.840 0.082 0.000 0.752 438 L CB -0.862 41.201 42.059 0.006 0.000 0.896 438 L HN -0.058 nan 8.230 nan 0.000 0.433 439 F N -0.675 119.277 119.950 0.004 0.000 2.075 439 F HA -0.277 4.254 4.527 0.007 0.000 0.297 439 F C 2.118 177.772 175.800 -0.244 0.000 1.113 439 F CA 1.799 59.713 58.000 -0.143 0.000 1.218 439 F CB -0.737 38.093 39.000 -0.284 0.000 0.984 439 F HN 0.133 nan 8.300 nan 0.000 0.472 440 Y N 0.356 120.633 120.300 -0.038 0.000 2.333 440 Y HA -0.167 4.387 4.550 0.008 0.000 0.290 440 Y C 2.623 178.399 175.900 -0.206 0.000 1.144 440 Y CA 1.708 59.698 58.100 -0.182 0.000 1.228 440 Y CB -1.243 37.213 38.460 -0.006 0.000 0.985 440 Y HN 0.068 nan 8.280 nan 0.000 0.542 441 T N -0.263 114.280 114.554 -0.018 0.000 2.770 441 T HA -0.152 4.203 4.350 0.008 0.000 0.263 441 T C 1.937 176.547 174.700 -0.150 0.000 1.039 441 T CA 1.477 63.541 62.100 -0.059 0.000 1.142 441 T CB -0.231 68.636 68.868 -0.002 0.000 0.868 441 T HN 0.277 nan 8.240 nan 0.000 0.435 442 M N 0.831 120.332 119.600 -0.165 0.000 2.156 442 M HA -0.019 4.466 4.480 0.008 0.000 0.264 442 M C 2.449 178.590 176.300 -0.265 0.000 1.067 442 M CA 1.382 56.588 55.300 -0.157 0.000 1.131 442 M CB -0.395 32.158 32.600 -0.079 0.000 1.368 442 M HN 0.096 nan 8.290 nan 0.000 0.416 443 K N 0.998 121.125 120.400 -0.455 0.000 2.032 443 K HA -0.185 4.140 4.320 0.008 0.000 0.209 443 K C 1.954 178.366 176.600 -0.314 0.000 1.048 443 K CA 1.779 57.770 56.287 -0.493 0.000 0.927 443 K CB -0.116 31.895 32.500 -0.815 0.000 0.712 443 K HN 0.282 nan 8.250 nan 0.000 0.441 444 A N 0.962 123.611 122.820 -0.284 0.000 1.898 444 A HA -0.031 4.294 4.320 0.008 0.000 0.216 444 A C 2.341 179.717 177.584 -0.347 0.000 1.181 444 A CA 1.708 53.596 52.037 -0.248 0.000 0.620 444 A CB -0.745 18.129 19.000 -0.210 0.000 0.819 444 A HN 0.502 nan 8.150 nan 0.000 0.442 445 A N -0.408 122.148 122.820 -0.440 0.000 1.940 445 A HA -0.030 4.295 4.320 0.008 0.000 0.219 445 A C 2.020 179.502 177.584 -0.170 0.000 1.176 445 A CA 1.499 53.244 52.037 -0.488 0.000 0.631 445 A CB -0.496 18.356 19.000 -0.247 0.000 0.814 445 A HN 0.462 nan 8.150 nan 0.000 0.446 446 L N -1.447 119.693 121.223 -0.137 0.000 2.558 446 L HA 0.160 4.505 4.340 0.008 0.000 0.225 446 L C 1.687 178.517 176.870 -0.067 0.000 1.128 446 L CA 0.525 55.320 54.840 -0.075 0.000 0.868 446 L CB -0.222 41.801 42.059 -0.061 0.000 1.006 446 L HN 0.610 nan 8.230 nan 0.000 0.454 447 G N 0.775 109.520 108.800 -0.092 0.000 2.153 447 G HA2 -0.284 3.680 3.960 0.008 0.000 0.252 447 G HA3 -0.284 3.680 3.960 0.008 0.000 0.252 447 G C 0.307 175.182 174.900 -0.041 0.000 0.994 447 G CA -0.167 44.901 45.100 -0.054 0.000 0.698 447 G HN 0.248 nan 8.290 nan 0.000 0.521 448 L N 0.244 121.418 121.223 -0.080 0.000 2.490 448 L HA 0.243 4.588 4.340 0.008 0.000 0.274 448 L C 0.730 177.587 176.870 -0.022 0.000 1.201 448 L CA 0.134 54.933 54.840 -0.069 0.000 0.869 448 L CB 0.391 42.368 42.059 -0.137 0.000 1.123 448 L HN -0.044 nan 8.230 nan 0.000 0.484 449 K N 2.603 123.036 120.400 0.056 0.000 2.183 449 K HA 0.279 4.603 4.320 0.008 0.000 0.274 449 K C -0.038 176.712 176.600 0.250 0.000 1.009 449 K CA -0.779 55.636 56.287 0.214 0.000 0.888 449 K CB 1.104 33.686 32.500 0.137 0.000 1.078 449 K HN 0.398 nan 8.250 nan 0.000 0.459 450 H N 0.000 119.084 119.070 0.024 0.000 2.539 450 H HA 0.000 4.561 4.556 0.008 0.000 0.296 450 H CA 0.000 56.081 56.048 0.055 0.000 1.023 450 H CB 0.000 29.807 29.762 0.075 0.000 1.292 450 H HN 0.000 nan 8.280 nan 0.000 0.496