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 2x8u_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADLLSKFDPL IAEREALLAT GVRDPYAIVM DKVLSPTEAM INGRKTILLG DATA SEQUENCE TYNYMGMTFD PDVIAAGKQA LDEFGSGTTG SRVLNGTYQG HKACEDALKE DATA SEQUENCE FYGTEHAIVF STGYQANLGM ISTLAGKGDY IILDADSHAS IYDGCWLGDA DATA SEQUENCE EIVRFRHNSV EDLDKRLGRL PAEAGKLVVL EGVYSMMGDI APLQEMVAVS DATA SEQUENCE KKHGAMILVD EAHGMGFFGE HGRGVFEEAG VEADVDFVVG TFSXSVGTVG DATA SEQUENCE GFCVSNHPKF EVLRLVCRPY VFTASLPPSV VATAATSIRK LMHAGDKRAH DATA SEQUENCE LWKNSRRLHQ GLRDMGYKLG TETAQSAIIA VILTDMAQAV ALWQGLLEAG DATA SEQUENCE LYVNTARPPA TPAGMFLLRC SLCAEHSDEQ VEQILGMFES AGRATGVIP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 D N 0.276 120.659 120.400 -0.027 0.000 2.867 3 D HA 0.476 5.125 4.640 0.016 0.000 0.308 3 D C 0.592 176.870 176.300 -0.037 0.000 1.202 3 D CA -0.508 53.478 54.000 -0.024 0.000 1.035 3 D CB -0.049 40.746 40.800 -0.009 0.000 1.427 3 D HN 0.311 nan 8.370 nan 0.000 0.570 4 L N -0.827 120.382 121.223 -0.024 0.000 2.362 4 L HA 0.019 4.368 4.340 0.016 0.000 0.219 4 L C 1.502 178.352 176.870 -0.034 0.000 1.134 4 L CA 0.635 55.454 54.840 -0.035 0.000 0.807 4 L CB -0.410 41.647 42.059 -0.004 0.000 0.927 4 L HN 0.231 nan 8.230 nan 0.000 0.447 5 L N -1.695 119.543 121.223 0.026 0.000 2.567 5 L HA 0.073 4.422 4.340 0.016 0.000 0.225 5 L C 2.354 179.241 176.870 0.030 0.000 1.119 5 L CA 0.611 55.532 54.840 0.135 0.000 0.871 5 L CB -0.169 42.001 42.059 0.186 0.000 1.036 5 L HN -0.007 nan 8.230 nan 0.000 0.459 6 S N 0.555 116.220 115.700 -0.057 0.000 2.399 6 S HA -0.209 4.270 4.470 0.016 0.000 0.231 6 S C 1.887 176.400 174.600 -0.145 0.000 1.022 6 S CA 1.369 59.527 58.200 -0.069 0.000 0.983 6 S CB -0.222 62.938 63.200 -0.066 0.000 0.803 6 S HN 0.597 nan 8.310 nan 0.000 0.480 7 K N 0.506 120.716 120.400 -0.317 0.000 2.360 7 K HA -0.043 4.286 4.320 0.016 0.000 0.201 7 K C 0.604 176.929 176.600 -0.458 0.000 1.046 7 K CA 1.159 57.185 56.287 -0.434 0.000 0.945 7 K CB -0.433 31.714 32.500 -0.589 0.000 0.750 7 K HN 0.315 nan 8.250 nan 0.000 0.464 8 F N 1.748 121.676 119.950 -0.035 0.000 2.732 8 F HA 0.156 4.693 4.527 0.016 0.000 0.303 8 F C 1.090 176.868 175.800 -0.037 0.000 1.110 8 F CA -0.438 57.538 58.000 -0.039 0.000 1.355 8 F CB 0.008 38.982 39.000 -0.043 0.000 1.081 8 F HN -0.043 nan 8.300 nan 0.000 0.565 9 D N 1.358 121.800 120.400 0.071 0.000 2.117 9 D HA -0.127 4.523 4.640 0.016 0.000 0.197 9 D C -0.317 176.003 176.300 0.033 0.000 0.987 9 D CA 1.481 55.507 54.000 0.043 0.000 0.829 9 D CB -1.457 39.347 40.800 0.007 0.000 0.961 9 D HN 0.175 nan 8.370 nan 0.000 0.460 10 P HA -0.108 nan 4.420 nan 0.000 0.215 10 P C 1.716 179.032 177.300 0.027 0.000 1.153 10 P CA 0.608 63.718 63.100 0.017 0.000 0.853 10 P CB 0.024 31.728 31.700 0.007 0.000 0.788 11 L N -0.593 120.659 121.223 0.049 0.000 2.017 11 L HA -0.124 4.225 4.340 0.016 0.000 0.208 11 L C 2.214 179.089 176.870 0.008 0.000 1.073 11 L CA 1.722 56.582 54.840 0.034 0.000 0.745 11 L CB -1.304 40.790 42.059 0.059 0.000 0.894 11 L HN -0.138 nan 8.230 nan 0.000 0.432 12 I N -0.291 120.292 120.570 0.023 0.000 2.163 12 I HA -0.334 3.846 4.170 0.016 0.000 0.243 12 I C 2.599 178.717 176.117 0.001 0.000 1.085 12 I CA 1.349 62.651 61.300 0.002 0.000 1.347 12 I CB -0.713 37.298 38.000 0.018 0.000 1.044 12 I HN 0.378 nan 8.210 nan 0.000 0.408 13 A N 0.073 122.898 122.820 0.009 0.000 1.902 13 A HA -0.269 4.061 4.320 0.016 0.000 0.217 13 A C 2.346 179.934 177.584 0.006 0.000 1.181 13 A CA 1.891 53.932 52.037 0.007 0.000 0.623 13 A CB -0.676 18.329 19.000 0.008 0.000 0.818 13 A HN 0.495 nan 8.150 nan 0.000 0.443 14 E N -0.486 119.718 120.200 0.007 0.000 2.110 14 E HA -0.247 4.112 4.350 0.016 0.000 0.193 14 E C 2.275 178.879 176.600 0.006 0.000 0.988 14 E CA 1.309 57.714 56.400 0.008 0.000 0.804 14 E CB -0.111 29.596 29.700 0.011 0.000 0.745 14 E HN 0.606 nan 8.360 nan 0.000 0.458 15 R N 0.474 120.970 120.500 -0.006 0.000 2.075 15 R HA -0.110 4.239 4.340 0.016 0.000 0.232 15 R C 2.137 178.439 176.300 0.002 0.000 1.126 15 R CA 1.583 57.677 56.100 -0.011 0.000 0.963 15 R CB 0.026 30.299 30.300 -0.045 0.000 0.858 15 R HN 0.171 nan 8.270 nan 0.000 0.435 16 E N -0.197 120.003 120.200 0.001 0.000 2.153 16 E HA -0.189 4.171 4.350 0.016 0.000 0.194 16 E C 1.844 178.451 176.600 0.011 0.000 0.988 16 E CA 1.110 57.514 56.400 0.006 0.000 0.811 16 E CB -0.045 29.657 29.700 0.004 0.000 0.746 16 E HN 0.467 nan 8.360 nan 0.000 0.466 17 A N 0.830 123.656 122.820 0.011 0.000 1.897 17 A HA -0.126 4.204 4.320 0.016 0.000 0.215 17 A C 2.077 179.671 177.584 0.016 0.000 1.181 17 A CA 0.819 52.863 52.037 0.012 0.000 0.620 17 A CB -0.309 18.698 19.000 0.011 0.000 0.821 17 A HN 0.078 nan 8.150 nan 0.000 0.443 18 L N -0.277 120.957 121.223 0.019 0.000 2.017 18 L HA -0.118 4.232 4.340 0.016 0.000 0.208 18 L C 2.451 179.341 176.870 0.033 0.000 1.073 18 L CA 1.491 56.346 54.840 0.026 0.000 0.745 18 L CB -0.718 41.359 42.059 0.031 0.000 0.894 18 L HN 0.355 nan 8.230 nan 0.000 0.432 19 L N -1.322 119.921 121.223 0.033 0.000 2.141 19 L HA -0.136 4.213 4.340 0.016 0.000 0.209 19 L C 2.573 179.462 176.870 0.032 0.000 1.094 19 L CA 0.854 55.718 54.840 0.040 0.000 0.763 19 L CB -0.731 41.350 42.059 0.037 0.000 0.908 19 L HN 0.264 nan 8.230 nan 0.000 0.437 20 A N 0.244 123.078 122.820 0.024 0.000 2.024 20 A HA -0.217 4.113 4.320 0.016 0.000 0.220 20 A C 2.344 179.940 177.584 0.019 0.000 1.164 20 A CA 2.096 54.145 52.037 0.019 0.000 0.643 20 A CB -0.874 18.134 19.000 0.014 0.000 0.806 20 A HN 0.525 nan 8.150 nan 0.000 0.451 21 T N -4.234 110.333 114.554 0.022 0.000 3.113 21 T HA 0.333 4.693 4.350 0.016 0.000 0.263 21 T C 1.464 176.179 174.700 0.025 0.000 1.143 21 T CA 1.178 63.290 62.100 0.021 0.000 1.090 21 T CB -0.214 68.665 68.868 0.020 0.000 0.922 21 T HN 1.718 nan 8.240 nan 0.000 0.521 22 G N 0.873 109.691 108.800 0.031 0.000 2.175 22 G HA2 -0.241 3.729 3.960 0.016 0.000 0.244 22 G HA3 -0.241 3.729 3.960 0.016 0.000 0.244 22 G C 0.217 175.146 174.900 0.047 0.000 0.982 22 G CA 0.100 45.220 45.100 0.034 0.000 0.641 22 G HN 1.501 nan 8.290 nan 0.000 0.527 23 V N -1.218 118.732 119.914 0.060 0.000 2.963 23 V HA 0.729 4.859 4.120 0.016 0.000 0.306 23 V C 1.018 177.188 176.094 0.126 0.000 1.077 23 V CA -0.333 62.022 62.300 0.091 0.000 1.124 23 V CB 0.954 32.836 31.823 0.098 0.000 0.987 23 V HN 0.582 nan 8.190 nan 0.000 0.487 24 R N 2.341 122.947 120.500 0.177 0.000 2.590 24 R HA 0.194 4.544 4.340 0.016 0.000 0.274 24 R C -0.278 176.224 176.300 0.336 0.000 1.061 24 R CA 0.241 56.479 56.100 0.229 0.000 1.081 24 R CB 0.160 30.572 30.300 0.187 0.000 0.984 24 R HN 1.016 nan 8.270 nan 0.000 0.448 25 D N 5.095 125.657 120.400 0.269 0.000 2.313 25 D HA 0.178 4.828 4.640 0.016 0.000 0.239 25 D C -1.682 174.783 176.300 0.274 0.000 1.142 25 D CA -2.237 51.901 54.000 0.231 0.000 0.847 25 D CB 1.454 42.359 40.800 0.176 0.000 1.082 25 D HN 0.362 nan 8.370 nan 0.000 0.480 26 P HA -0.088 nan 4.420 nan 0.000 0.233 26 P C 0.466 177.695 177.300 -0.118 0.000 1.167 26 P CA 0.663 63.692 63.100 -0.118 0.000 0.770 26 P CB 0.037 31.308 31.700 -0.714 0.000 0.837 27 Y N -0.320 120.001 120.300 0.035 0.000 2.461 27 Y HA 0.411 4.970 4.550 0.016 0.000 0.277 27 Y C 1.824 177.752 175.900 0.047 0.000 1.182 27 Y CA 0.095 58.213 58.100 0.030 0.000 1.276 27 Y CB -0.045 38.414 38.460 -0.001 0.000 1.087 27 Y HN -0.034 nan 8.280 nan 0.000 0.519 28 A N -0.163 122.768 122.820 0.186 0.000 2.616 28 A HA 0.328 4.657 4.320 0.016 0.000 0.294 28 A C -0.148 177.500 177.584 0.107 0.000 1.091 28 A CA -0.233 51.883 52.037 0.132 0.000 0.971 28 A CB -0.175 18.897 19.000 0.121 0.000 1.222 28 A HN 0.089 nan 8.150 nan 0.000 0.521 29 I N 1.682 122.317 120.570 0.108 0.000 2.452 29 I HA 0.213 4.393 4.170 0.016 0.000 0.287 29 I C -0.409 175.705 176.117 -0.005 0.000 1.079 29 I CA 0.165 61.501 61.300 0.059 0.000 1.387 29 I CB 0.913 38.947 38.000 0.057 0.000 1.404 29 I HN -0.030 nan 8.210 nan 0.000 0.522 30 V N 7.254 127.157 119.914 -0.018 0.000 2.487 30 V HA 0.346 4.476 4.120 0.016 0.000 0.298 30 V C 0.284 176.347 176.094 -0.052 0.000 1.028 30 V CA -0.826 61.457 62.300 -0.029 0.000 0.860 30 V CB 1.965 33.783 31.823 -0.008 0.000 0.991 30 V HN 0.513 nan 8.190 nan 0.000 0.427 31 M N 3.463 123.024 119.600 -0.064 0.000 2.383 31 M HA 0.240 4.730 4.480 0.016 0.000 0.337 31 M C 0.827 177.110 176.300 -0.028 0.000 1.422 31 M CA 0.026 55.290 55.300 -0.060 0.000 1.333 31 M CB -0.179 32.382 32.600 -0.065 0.000 1.488 31 M HN 0.569 nan 8.290 nan 0.000 0.454 32 D N 2.356 122.742 120.400 -0.023 0.000 2.144 32 D HA -0.015 4.635 4.640 0.016 0.000 0.200 32 D C 0.271 176.569 176.300 -0.003 0.000 0.978 32 D CA 1.312 55.306 54.000 -0.011 0.000 0.833 32 D CB 0.599 41.393 40.800 -0.011 0.000 0.961 32 D HN 0.482 nan 8.370 nan 0.000 0.470 33 K N -0.086 120.312 120.400 -0.003 0.000 2.523 33 K HA 0.449 4.779 4.320 0.016 0.000 0.257 33 K C -1.432 175.175 176.600 0.011 0.000 0.932 33 K CA -0.560 55.732 56.287 0.008 0.000 0.812 33 K CB 3.615 36.115 32.500 0.001 0.000 1.326 33 K HN -0.302 nan 8.250 nan 0.000 0.433 34 V N 4.999 124.939 119.914 0.043 0.000 2.350 34 V HA 0.215 4.345 4.120 0.016 0.000 0.285 34 V C 0.953 177.049 176.094 0.004 0.000 1.014 34 V CA -0.490 61.845 62.300 0.059 0.000 0.831 34 V CB 1.177 33.098 31.823 0.164 0.000 1.000 34 V HN 0.737 nan 8.190 nan 0.000 0.433 35 L N 3.040 124.214 121.223 -0.083 0.000 2.209 35 L HA 0.181 4.530 4.340 0.016 0.000 0.207 35 L C 1.041 177.681 176.870 -0.385 0.000 1.094 35 L CA 0.860 55.598 54.840 -0.170 0.000 0.790 35 L CB 0.012 42.004 42.059 -0.113 0.000 0.932 35 L HN 0.822 nan 8.230 nan 0.000 0.447 36 S N -3.145 112.316 115.700 -0.399 0.000 2.661 36 S HA 0.366 4.845 4.470 0.016 0.000 0.268 36 S C -2.513 171.937 174.600 -0.249 0.000 1.162 36 S CA -0.906 56.955 58.200 -0.565 0.000 0.817 36 S CB 1.130 64.146 63.200 -0.307 0.000 1.141 36 S HN -0.306 nan 8.310 nan 0.000 0.477 37 P HA 0.023 nan 4.420 nan 0.000 0.222 37 P C 1.150 178.425 177.300 -0.041 0.000 1.147 37 P CA 1.829 64.969 63.100 0.066 0.000 0.790 37 P CB -0.215 31.522 31.700 0.061 0.000 0.780 38 T N -5.471 109.032 114.554 -0.085 0.000 3.044 38 T HA 0.255 4.614 4.350 0.016 0.000 0.260 38 T C 0.274 174.985 174.700 0.019 0.000 1.019 38 T CA -0.235 61.824 62.100 -0.068 0.000 0.921 38 T CB -0.010 68.801 68.868 -0.094 0.000 1.053 38 T HN 0.006 nan 8.240 nan 0.000 0.533 39 E N 0.189 120.380 120.200 -0.016 0.000 2.331 39 E HA 0.707 5.067 4.350 0.016 0.000 0.275 39 E C -1.445 175.140 176.600 -0.024 0.000 0.895 39 E CA -1.097 55.297 56.400 -0.011 0.000 0.753 39 E CB 2.438 32.121 29.700 -0.028 0.000 1.216 39 E HN 0.362 nan 8.360 nan 0.000 0.434 40 A N 2.594 125.403 122.820 -0.018 0.000 2.587 40 A HA 0.661 4.991 4.320 0.016 0.000 0.293 40 A C -1.293 176.274 177.584 -0.028 0.000 1.087 40 A CA -0.827 51.195 52.037 -0.025 0.000 0.692 40 A CB 1.396 20.375 19.000 -0.035 0.000 1.291 40 A HN 0.458 nan 8.150 nan 0.000 0.407 41 M N 1.926 121.509 119.600 -0.027 0.000 2.108 41 M HA 0.431 4.920 4.480 0.016 0.000 0.354 41 M C -0.872 175.408 176.300 -0.034 0.000 1.229 41 M CA 0.174 55.457 55.300 -0.027 0.000 1.081 41 M CB -0.144 32.443 32.600 -0.021 0.000 1.606 41 M HN 0.488 nan 8.290 nan 0.000 0.467 42 I N 3.452 123.999 120.570 -0.038 0.000 2.410 42 I HA 0.227 4.406 4.170 0.016 0.000 0.286 42 I C 0.542 176.639 176.117 -0.032 0.000 1.009 42 I CA -0.613 60.662 61.300 -0.042 0.000 1.111 42 I CB 1.443 39.410 38.000 -0.055 0.000 1.262 42 I HN 0.730 nan 8.210 nan 0.000 0.443 43 N N 4.954 123.640 118.700 -0.023 0.000 2.727 43 N HA -0.214 4.536 4.740 0.016 0.000 0.249 43 N C 0.828 176.326 175.510 -0.020 0.000 1.048 43 N CA 1.404 54.444 53.050 -0.018 0.000 0.714 43 N CB -0.682 37.794 38.487 -0.017 0.000 0.959 43 N HN 1.147 nan 8.380 nan 0.000 0.544 44 G N -1.134 107.654 108.800 -0.020 0.000 2.179 44 G HA2 -0.359 3.610 3.960 0.016 0.000 0.260 44 G HA3 -0.359 3.610 3.960 0.016 0.000 0.260 44 G C 0.054 174.940 174.900 -0.023 0.000 0.977 44 G CA 0.540 45.628 45.100 -0.019 0.000 0.641 44 G HN 0.785 nan 8.290 nan 0.000 0.533 45 R N 0.505 120.987 120.500 -0.029 0.000 2.445 45 R HA 0.567 4.917 4.340 0.016 0.000 0.308 45 R C 0.180 176.461 176.300 -0.031 0.000 0.961 45 R CA -0.798 55.282 56.100 -0.033 0.000 0.862 45 R CB 0.702 30.976 30.300 -0.043 0.000 1.144 45 R HN 0.137 nan 8.270 nan 0.000 0.447 46 K N 2.735 123.118 120.400 -0.027 0.000 2.383 46 K HA 0.115 4.444 4.320 0.016 0.000 0.286 46 K C -1.244 175.343 176.600 -0.022 0.000 1.051 46 K CA 0.325 56.597 56.287 -0.024 0.000 0.974 46 K CB 0.810 33.297 32.500 -0.021 0.000 0.968 46 K HN 0.552 nan 8.250 nan 0.000 0.475 47 T N 5.183 119.728 114.554 -0.015 0.000 2.881 47 T HA 0.354 4.713 4.350 0.016 0.000 0.290 47 T C -0.093 174.621 174.700 0.024 0.000 1.000 47 T CA -0.662 61.436 62.100 -0.003 0.000 0.978 47 T CB 0.781 69.647 68.868 -0.004 0.000 0.997 47 T HN 0.464 nan 8.240 nan 0.000 0.443 48 I N 3.328 123.922 120.570 0.040 0.000 2.471 48 I HA 0.190 4.370 4.170 0.016 0.000 0.286 48 I C 0.044 176.244 176.117 0.138 0.000 1.079 48 I CA -0.415 60.937 61.300 0.087 0.000 1.398 48 I CB 0.516 38.564 38.000 0.080 0.000 1.403 48 I HN 0.362 nan 8.210 nan 0.000 0.530 49 L N 7.498 128.828 121.223 0.177 0.000 2.278 49 L HA 0.194 4.544 4.340 0.016 0.000 0.287 49 L C 0.223 177.280 176.870 0.312 0.000 1.072 49 L CA -0.176 54.796 54.840 0.221 0.000 0.819 49 L CB 0.976 43.107 42.059 0.121 0.000 1.176 49 L HN 0.566 nan 8.230 nan 0.000 0.435 50 L N 3.160 124.550 121.223 0.277 0.000 3.267 50 L HA 0.434 4.784 4.340 0.016 0.000 0.289 50 L C 0.712 177.680 176.870 0.163 0.000 1.260 50 L CA 0.345 55.317 54.840 0.219 0.000 1.034 50 L CB 0.761 42.887 42.059 0.111 0.000 1.413 50 L HN 0.555 nan 8.230 nan 0.000 0.594 51 G N -0.565 108.369 108.800 0.223 0.000 4.683 51 G HA2 0.352 4.322 3.960 0.016 0.000 0.273 51 G HA3 0.352 4.322 3.960 0.016 0.000 0.273 51 G C -0.024 174.892 174.900 0.028 0.000 1.065 51 G CA 0.490 45.678 45.100 0.147 0.000 0.837 51 G HN 0.305 nan 8.290 nan 0.000 0.526 52 T N -3.099 111.416 114.554 -0.065 0.000 2.942 52 T HA 0.534 4.893 4.350 0.016 0.000 0.289 52 T C -0.119 174.380 174.700 -0.335 0.000 1.044 52 T CA -0.768 61.208 62.100 -0.207 0.000 1.023 52 T CB 1.862 70.684 68.868 -0.075 0.000 1.123 52 T HN -0.007 nan 8.240 nan 0.000 0.512 53 Y N 0.618 120.815 120.300 -0.172 0.000 2.683 53 Y HA 0.404 4.963 4.550 0.015 0.000 0.297 53 Y C 1.195 176.834 175.900 -0.436 0.000 1.147 53 Y CA -1.420 56.390 58.100 -0.483 0.000 1.274 53 Y CB -0.636 37.670 38.460 -0.257 0.000 1.143 53 Y HN 0.604 nan 8.280 nan 0.000 0.527 54 N N 0.190 118.812 118.700 -0.129 0.000 3.243 54 N HA -0.044 4.706 4.740 0.016 0.000 0.310 54 N C 0.674 176.193 175.510 0.016 0.000 1.313 54 N CA 0.177 53.212 53.050 -0.024 0.000 1.204 54 N CB -0.478 38.006 38.487 -0.006 0.000 1.483 54 N HN 0.195 nan 8.380 nan 0.000 0.553 55 Y N 0.010 120.377 120.300 0.111 0.000 2.256 55 Y HA -0.100 4.459 4.550 0.015 0.000 0.288 55 Y C 1.702 177.553 175.900 -0.081 0.000 1.155 55 Y CA 1.113 59.201 58.100 -0.019 0.000 1.203 55 Y CB 0.105 38.551 38.460 -0.024 0.000 0.980 55 Y HN 0.364 nan 8.280 nan 0.000 0.530 56 M N -1.088 118.618 119.600 0.176 0.000 2.405 56 M HA 0.341 4.831 4.480 0.016 0.000 0.292 56 M C 1.194 177.548 176.300 0.089 0.000 1.111 56 M CA 0.489 55.862 55.300 0.121 0.000 0.979 56 M CB -0.449 32.258 32.600 0.179 0.000 1.426 56 M HN 0.321 nan 8.290 nan 0.000 0.509 57 G N 1.760 110.603 108.800 0.070 0.000 2.341 57 G HA2 -0.256 3.713 3.960 0.016 0.000 0.292 57 G HA3 -0.256 3.713 3.960 0.016 0.000 0.292 57 G C 0.713 175.661 174.900 0.080 0.000 1.021 57 G CA 0.255 45.391 45.100 0.059 0.000 0.905 57 G HN 0.350 nan 8.290 nan 0.000 0.508 58 M N 0.371 120.015 119.600 0.073 0.000 2.558 58 M HA 0.013 4.502 4.480 0.016 0.000 0.255 58 M C 2.657 178.970 176.300 0.022 0.000 1.113 58 M CA 1.742 57.075 55.300 0.054 0.000 1.097 58 M CB -1.327 31.300 32.600 0.045 0.000 1.426 58 M HN 0.556 nan 8.290 nan 0.000 0.488 59 T N -2.089 112.473 114.554 0.014 0.000 2.881 59 T HA -0.106 4.254 4.350 0.016 0.000 0.270 59 T C 1.171 175.689 174.700 -0.303 0.000 1.068 59 T CA 1.049 63.074 62.100 -0.125 0.000 1.131 59 T CB -0.453 68.338 68.868 -0.127 0.000 0.871 59 T HN 0.268 nan 8.240 nan 0.000 0.479 60 F N 1.361 121.308 119.950 -0.004 0.000 2.698 60 F HA 0.367 4.903 4.527 0.016 0.000 0.304 60 F C 0.732 176.531 175.800 -0.002 0.000 1.108 60 F CA -1.468 56.529 58.000 -0.005 0.000 1.263 60 F CB 0.316 39.310 39.000 -0.010 0.000 1.013 60 F HN 0.143 nan 8.300 nan 0.000 0.532 61 D N 3.120 123.583 120.400 0.106 0.000 2.450 61 D HA -0.011 4.638 4.640 0.016 0.000 0.247 61 D C -1.566 174.768 176.300 0.058 0.000 1.162 61 D CA -1.146 52.899 54.000 0.075 0.000 0.879 61 D CB 1.667 42.496 40.800 0.048 0.000 1.163 61 D HN 0.044 nan 8.370 nan 0.000 0.472 62 P HA -0.123 nan 4.420 nan 0.000 0.218 62 P C 0.709 178.027 177.300 0.030 0.000 1.149 62 P CA 0.868 63.997 63.100 0.049 0.000 0.817 62 P CB 0.408 32.135 31.700 0.044 0.000 0.785 63 D N -0.415 120.001 120.400 0.026 0.000 2.123 63 D HA -0.076 4.573 4.640 0.016 0.000 0.200 63 D C 2.137 178.442 176.300 0.007 0.000 0.976 63 D CA 0.870 54.880 54.000 0.018 0.000 0.831 63 D CB -0.570 40.243 40.800 0.021 0.000 0.974 63 D HN 0.002 nan 8.370 nan 0.000 0.469 64 V N 1.684 121.599 119.914 0.001 0.000 2.295 64 V HA -0.225 3.904 4.120 0.016 0.000 0.246 64 V C 2.596 178.674 176.094 -0.026 0.000 1.049 64 V CA 1.194 63.482 62.300 -0.021 0.000 1.024 64 V CB -0.361 31.443 31.823 -0.031 0.000 0.648 64 V HN 0.168 nan 8.190 nan 0.000 0.447 65 I N 0.306 120.864 120.570 -0.020 0.000 2.226 65 I HA -0.239 3.940 4.170 0.016 0.000 0.245 65 I C 2.675 178.789 176.117 -0.004 0.000 1.100 65 I CA 1.468 62.754 61.300 -0.023 0.000 1.374 65 I CB -0.596 37.398 38.000 -0.009 0.000 1.057 65 I HN 0.302 nan 8.210 nan 0.000 0.413 66 A N 0.784 123.609 122.820 0.008 0.000 1.908 66 A HA -0.191 4.138 4.320 0.016 0.000 0.218 66 A C 2.540 180.132 177.584 0.014 0.000 1.181 66 A CA 1.919 53.964 52.037 0.014 0.000 0.627 66 A CB -0.797 18.214 19.000 0.017 0.000 0.818 66 A HN 0.445 nan 8.150 nan 0.000 0.445 67 A N -0.514 122.311 122.820 0.007 0.000 1.902 67 A HA 0.130 4.459 4.320 0.016 0.000 0.217 67 A C 2.409 179.999 177.584 0.010 0.000 1.181 67 A CA 1.917 53.959 52.037 0.008 0.000 0.623 67 A CB -1.363 17.633 19.000 -0.007 0.000 0.818 67 A HN 0.720 nan 8.150 nan 0.000 0.443 68 G N -0.265 108.533 108.800 -0.004 0.000 2.421 68 G HA2 -0.233 3.737 3.960 0.016 0.000 0.216 68 G HA3 -0.233 3.737 3.960 0.016 0.000 0.216 68 G C 1.692 176.603 174.900 0.018 0.000 1.171 68 G CA 1.107 46.205 45.100 -0.003 0.000 0.775 68 G HN 0.569 nan 8.290 nan 0.000 0.543 69 K N -0.165 120.245 120.400 0.017 0.000 2.026 69 K HA -0.117 4.213 4.320 0.016 0.000 0.208 69 K C 2.577 179.201 176.600 0.040 0.000 1.048 69 K CA 1.479 57.781 56.287 0.025 0.000 0.929 69 K CB -0.170 32.342 32.500 0.020 0.000 0.713 69 K HN 0.334 nan 8.250 nan 0.000 0.439 70 Q N 0.932 120.759 119.800 0.044 0.000 2.084 70 Q HA -0.138 4.212 4.340 0.016 0.000 0.202 70 Q C 1.865 177.926 176.000 0.101 0.000 0.978 70 Q CA 1.813 57.651 55.803 0.058 0.000 0.844 70 Q CB -0.177 28.595 28.738 0.056 0.000 0.898 70 Q HN 0.317 nan 8.270 nan 0.000 0.426 71 A N 0.156 123.049 122.820 0.121 0.000 1.933 71 A HA -0.139 4.191 4.320 0.016 0.000 0.218 71 A C 2.072 179.778 177.584 0.204 0.000 1.175 71 A CA 1.332 53.494 52.037 0.207 0.000 0.628 71 A CB -0.736 18.335 19.000 0.117 0.000 0.814 71 A HN 0.473 nan 8.150 nan 0.000 0.444 72 L N -0.519 120.775 121.223 0.117 0.000 2.017 72 L HA -0.214 4.136 4.340 0.016 0.000 0.208 72 L C 2.204 179.126 176.870 0.086 0.000 1.073 72 L CA 1.584 56.483 54.840 0.098 0.000 0.745 72 L CB -0.555 41.539 42.059 0.059 0.000 0.894 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 D N -0.198 120.239 120.400 0.061 0.000 2.097 73 D HA -0.181 4.469 4.640 0.016 0.000 0.195 73 D C 2.149 178.444 176.300 -0.007 0.000 0.989 73 D CA 1.316 55.331 54.000 0.026 0.000 0.827 73 D CB -0.007 40.802 40.800 0.014 0.000 0.966 73 D HN 0.405 nan 8.370 nan 0.000 0.456 74 E N -1.201 118.993 120.200 -0.010 0.000 2.112 74 E HA -0.030 4.329 4.350 0.016 0.000 0.190 74 E C 1.168 177.533 176.600 -0.391 0.000 0.979 74 E CA 0.555 56.828 56.400 -0.210 0.000 0.814 74 E CB 0.150 29.713 29.700 -0.227 0.000 0.762 74 E HN 0.266 nan 8.360 nan 0.000 0.460 75 F N -0.737 119.255 119.950 0.070 0.000 2.767 75 F HA 0.307 4.836 4.527 0.003 0.000 0.323 75 F C 0.907 176.807 175.800 0.167 0.000 1.091 75 F CA 0.341 58.421 58.000 0.134 0.000 1.192 75 F CB 1.502 40.639 39.000 0.228 0.000 1.056 75 F HN 0.006 nan 8.300 nan 0.000 0.571 76 G N 0.741 109.682 108.800 0.234 0.000 2.728 76 G HA2 -0.229 3.740 3.960 0.016 0.000 0.294 76 G HA3 -0.229 3.740 3.960 0.016 0.000 0.294 76 G C 0.752 175.741 174.900 0.148 0.000 1.342 76 G CA -0.170 45.029 45.100 0.166 0.000 0.866 76 G HN 0.385 nan 8.290 nan 0.000 0.534 77 S N -0.816 114.945 115.700 0.101 0.000 2.489 77 S HA 0.495 4.975 4.470 0.016 0.000 0.228 77 S C 1.298 175.932 174.600 0.058 0.000 0.995 77 S CA 1.407 59.649 58.200 0.070 0.000 0.934 77 S CB 0.251 63.481 63.200 0.050 0.000 0.771 77 S HN 2.484 nan 8.310 nan 0.000 0.522 78 G N -0.059 108.784 108.800 0.070 0.000 2.523 78 G HA2 0.409 4.378 3.960 0.016 0.000 0.291 78 G HA3 0.409 4.378 3.960 0.016 0.000 0.291 78 G C 0.135 175.041 174.900 0.010 0.000 1.450 78 G CA 0.005 45.119 45.100 0.022 0.000 0.790 78 G HN 0.213 nan 8.290 nan 0.000 0.496 79 T N -3.084 111.407 114.554 -0.106 0.000 3.051 79 T HA 0.156 4.515 4.350 0.016 0.000 0.255 79 T C 1.690 176.375 174.700 -0.025 0.000 1.085 79 T CA 1.880 63.859 62.100 -0.202 0.000 1.109 79 T CB -0.414 68.160 68.868 -0.490 0.000 0.921 79 T HN 2.522 nan 8.240 nan 0.000 0.488 80 T N -1.298 113.242 114.554 -0.024 0.000 3.996 80 T HA 0.060 4.420 4.350 0.016 0.000 0.348 80 T C 0.482 175.173 174.700 -0.015 0.000 0.757 80 T CA 0.635 62.734 62.100 -0.002 0.000 1.898 80 T CB -2.422 66.466 68.868 0.032 0.000 1.861 80 T HN 1.745 nan 8.240 nan 0.000 0.821 81 G N -0.863 107.900 108.800 -0.061 0.000 2.547 81 G HA2 0.543 4.512 3.960 0.016 0.000 0.291 81 G HA3 0.543 4.512 3.960 0.016 0.000 0.291 81 G C -0.662 174.151 174.900 -0.145 0.000 1.471 81 G CA -0.041 45.014 45.100 -0.075 0.000 0.798 81 G HN 1.060 nan 8.290 nan 0.000 0.504 82 S N -0.602 115.005 115.700 -0.154 0.000 2.579 82 S HA 0.229 4.708 4.470 0.016 0.000 0.275 82 S C 1.784 176.210 174.600 -0.290 0.000 1.345 82 S CA -0.295 57.760 58.200 -0.241 0.000 1.031 82 S CB 0.761 63.816 63.200 -0.242 0.000 0.892 82 S HN 0.534 nan 8.310 nan 0.000 0.529 83 R N 1.733 121.977 120.500 -0.426 0.000 2.139 83 R HA -0.098 4.252 4.340 0.016 0.000 0.243 83 R C 1.997 178.161 176.300 -0.225 0.000 1.145 83 R CA 1.672 57.535 56.100 -0.396 0.000 0.976 83 R CB -1.523 28.416 30.300 -0.601 0.000 0.866 83 R HN 0.740 nan 8.270 nan 0.000 0.449 84 V N -2.523 117.256 119.914 -0.224 0.000 3.541 84 V HA 0.085 4.215 4.120 0.016 0.000 0.267 84 V C 1.620 177.655 176.094 -0.099 0.000 1.213 84 V CA 0.703 62.929 62.300 -0.123 0.000 1.149 84 V CB -0.267 31.476 31.823 -0.135 0.000 0.822 84 V HN 0.015 nan 8.190 nan 0.000 0.462 85 L N 0.992 122.150 121.223 -0.108 0.000 2.838 85 L HA 0.346 4.696 4.340 0.016 0.000 0.184 85 L C 2.029 178.877 176.870 -0.038 0.000 1.336 85 L CA 0.653 55.454 54.840 -0.064 0.000 2.330 85 L CB -0.413 41.610 42.059 -0.061 0.000 2.220 85 L HN 0.334 nan 8.230 nan 0.000 1.026 86 N N -0.085 118.601 118.700 -0.024 0.000 2.236 86 N HA 0.012 4.761 4.740 0.016 0.000 0.196 86 N C 1.022 176.574 175.510 0.070 0.000 1.114 86 N CA 0.697 53.766 53.050 0.033 0.000 0.859 86 N CB 0.625 39.142 38.487 0.050 0.000 0.982 86 N HN 0.431 nan 8.380 nan 0.000 0.493 87 G N -0.077 108.688 108.800 -0.058 0.000 3.189 87 G HA2 0.046 4.015 3.960 0.016 0.000 0.225 87 G HA3 0.046 4.015 3.960 0.016 0.000 0.225 87 G C -0.135 174.536 174.900 -0.381 0.000 1.159 87 G CA -0.031 44.945 45.100 -0.207 0.000 0.763 87 G HN 0.178 nan 8.290 nan 0.000 0.549 88 T N 1.744 116.214 114.554 -0.140 0.000 2.762 88 T HA 0.444 4.803 4.350 0.016 0.000 0.303 88 T C -0.989 173.859 174.700 0.247 0.000 0.977 88 T CA -0.223 61.806 62.100 -0.117 0.000 0.961 88 T CB 0.600 69.447 68.868 -0.035 0.000 0.944 88 T HN 0.081 nan 8.240 nan 0.000 0.481 89 Y N 1.996 122.364 120.300 0.113 0.000 2.519 89 Y HA 0.267 4.826 4.550 0.015 0.000 0.324 89 Y C 1.718 177.661 175.900 0.071 0.000 1.214 89 Y CA -2.112 56.063 58.100 0.126 0.000 1.260 89 Y CB 0.937 39.432 38.460 0.058 0.000 1.311 89 Y HN 0.547 nan 8.280 nan 0.000 0.505 90 Q N -0.011 119.850 119.800 0.102 0.000 2.152 90 Q HA -0.092 4.257 4.340 0.016 0.000 0.206 90 Q C 1.854 177.835 176.000 -0.031 0.000 0.985 90 Q CA 2.188 58.012 55.803 0.036 0.000 0.863 90 Q CB -1.082 27.685 28.738 0.049 0.000 0.904 90 Q HN 0.876 nan 8.270 nan 0.000 0.422 91 G N -0.318 108.367 108.800 -0.192 0.000 2.442 91 G HA2 -0.281 3.688 3.960 0.016 0.000 0.219 91 G HA3 -0.281 3.688 3.960 0.016 0.000 0.219 91 G C 0.744 175.513 174.900 -0.218 0.000 1.141 91 G CA 1.031 45.972 45.100 -0.265 0.000 0.763 91 G HN 0.604 nan 8.290 nan 0.000 0.554 92 H N 0.422 119.470 119.070 -0.036 0.000 2.357 92 H HA 0.077 4.643 4.556 0.018 0.000 0.301 92 H C 2.536 177.889 175.328 0.041 0.000 1.082 92 H CA 1.325 57.378 56.048 0.009 0.000 1.342 92 H CB 0.187 29.947 29.762 -0.004 0.000 1.389 92 H HN 0.113 nan 8.280 nan 0.000 0.511 93 K N 0.683 121.175 120.400 0.154 0.000 2.057 93 K HA 0.035 4.365 4.320 0.016 0.000 0.206 93 K C 2.361 179.005 176.600 0.073 0.000 1.050 93 K CA 1.031 57.383 56.287 0.109 0.000 0.935 93 K CB -0.535 32.022 32.500 0.094 0.000 0.715 93 K HN 0.318 nan 8.250 nan 0.000 0.439 94 A N 0.858 123.701 122.820 0.039 0.000 1.933 94 A HA -0.192 4.137 4.320 0.016 0.000 0.218 94 A C 2.623 180.216 177.584 0.014 0.000 1.175 94 A CA 1.685 53.733 52.037 0.018 0.000 0.628 94 A CB -1.080 17.916 19.000 -0.008 0.000 0.814 94 A HN 0.437 nan 8.150 nan 0.000 0.444 95 C N -0.214 119.092 119.300 0.010 0.000 2.446 95 C HA -0.077 4.393 4.460 0.016 0.000 0.277 95 C C 2.580 177.616 174.990 0.077 0.000 1.275 95 C CA 1.418 60.447 59.018 0.017 0.000 1.727 95 C CB -1.279 26.484 27.740 0.038 0.000 2.010 95 C HN 0.702 nan 8.230 nan 0.000 0.486 96 E N 0.270 120.537 120.200 0.112 0.000 2.110 96 E HA -0.189 4.171 4.350 0.016 0.000 0.193 96 E C 1.637 178.292 176.600 0.092 0.000 0.988 96 E CA 1.445 57.920 56.400 0.125 0.000 0.804 96 E CB -0.187 29.599 29.700 0.143 0.000 0.745 96 E HN 0.648 nan 8.360 nan 0.000 0.458 97 D N 0.568 121.011 120.400 0.071 0.000 2.144 97 D HA -0.125 4.525 4.640 0.016 0.000 0.199 97 D C 1.894 178.225 176.300 0.052 0.000 0.984 97 D CA 1.194 55.227 54.000 0.056 0.000 0.834 97 D CB -0.234 40.593 40.800 0.044 0.000 0.955 97 D HN 0.155 nan 8.370 nan 0.000 0.465 98 A N 0.670 123.513 122.820 0.039 0.000 1.902 98 A HA -0.131 4.198 4.320 0.016 0.000 0.217 98 A C 2.387 180.009 177.584 0.063 0.000 1.181 98 A CA 0.918 52.975 52.037 0.033 0.000 0.623 98 A CB -0.758 18.233 19.000 -0.014 0.000 0.818 98 A HN 0.206 nan 8.150 nan 0.000 0.443 99 L N -0.885 120.369 121.223 0.051 0.000 2.056 99 L HA -0.200 4.150 4.340 0.016 0.000 0.207 99 L C 2.584 179.581 176.870 0.212 0.000 1.078 99 L CA 1.711 56.607 54.840 0.094 0.000 0.749 99 L CB -0.393 41.649 42.059 -0.028 0.000 0.901 99 L HN 0.346 nan 8.230 nan 0.000 0.433 100 K N 0.077 120.557 120.400 0.134 0.000 2.063 100 K HA -0.208 4.121 4.320 0.016 0.000 0.208 100 K C 1.991 178.647 176.600 0.092 0.000 1.048 100 K CA 1.665 58.019 56.287 0.111 0.000 0.928 100 K CB -0.104 32.429 32.500 0.056 0.000 0.713 100 K HN 0.364 nan 8.250 nan 0.000 0.442 101 E N 0.054 120.297 120.200 0.072 0.000 2.072 101 E HA -0.172 4.188 4.350 0.016 0.000 0.191 101 E C 1.803 178.399 176.600 -0.006 0.000 0.985 101 E CA 1.004 57.418 56.400 0.023 0.000 0.801 101 E CB -0.174 29.541 29.700 0.026 0.000 0.750 101 E HN 0.213 nan 8.360 nan 0.000 0.452 102 F N -0.060 119.826 119.950 -0.106 0.000 2.134 102 F HA -0.227 4.308 4.527 0.013 0.000 0.299 102 F C 1.511 177.108 175.800 -0.338 0.000 1.097 102 F CA 1.462 59.315 58.000 -0.245 0.000 1.264 102 F CB 0.063 38.875 39.000 -0.313 0.000 1.001 102 F HN 0.001 nan 8.300 nan 0.000 0.479 103 Y N -0.163 120.252 120.300 0.192 0.000 2.478 103 Y HA 0.285 4.844 4.550 0.015 0.000 0.261 103 Y C 1.700 177.609 175.900 0.014 0.000 1.127 103 Y CA 0.333 58.528 58.100 0.157 0.000 1.288 103 Y CB -0.075 38.535 38.460 0.250 0.000 1.084 103 Y HN 0.114 nan 8.280 nan 0.000 0.530 104 G N 1.661 110.493 108.800 0.052 0.000 2.246 104 G HA2 -0.276 3.693 3.960 0.016 0.000 0.273 104 G HA3 -0.276 3.693 3.960 0.016 0.000 0.273 104 G C 0.139 175.052 174.900 0.022 0.000 1.055 104 G CA 0.519 45.603 45.100 -0.026 0.000 0.851 104 G HN 0.431 nan 8.290 nan 0.000 0.500 105 T N -3.506 111.083 114.554 0.058 0.000 2.950 105 T HA 0.709 5.069 4.350 0.016 0.000 0.288 105 T C 0.946 175.611 174.700 -0.057 0.000 1.035 105 T CA -0.233 61.875 62.100 0.014 0.000 1.028 105 T CB 2.015 70.906 68.868 0.038 0.000 1.109 105 T HN 0.003 nan 8.240 nan 0.000 0.514 106 E N 0.282 120.391 120.200 -0.152 0.000 2.285 106 E HA 0.006 4.365 4.350 0.016 0.000 0.194 106 E C 0.200 176.453 176.600 -0.579 0.000 0.997 106 E CA 0.827 57.003 56.400 -0.373 0.000 0.845 106 E CB 0.045 29.446 29.700 -0.498 0.000 0.782 106 E HN 0.639 nan 8.360 nan 0.000 0.491 107 H N -0.901 118.185 119.070 0.027 0.000 2.895 107 H HA 0.652 5.217 4.556 0.016 0.000 0.373 107 H C -0.883 174.505 175.328 0.099 0.000 1.174 107 H CA -0.792 55.314 56.048 0.097 0.000 1.144 107 H CB 2.188 32.074 29.762 0.206 0.000 1.793 107 H HN -0.041 nan 8.280 nan 0.000 0.551 108 A N 2.801 125.812 122.820 0.318 0.000 2.465 108 A HA 0.532 4.862 4.320 0.016 0.000 0.292 108 A C -1.034 176.726 177.584 0.293 0.000 1.041 108 A CA -0.556 51.654 52.037 0.287 0.000 0.718 108 A CB 0.887 19.995 19.000 0.179 0.000 1.266 108 A HN 0.554 nan 8.150 nan 0.000 0.403 109 I N 2.903 123.672 120.570 0.331 0.000 2.362 109 I HA 0.347 4.527 4.170 0.016 0.000 0.289 109 I C -0.485 175.716 176.117 0.140 0.000 0.994 109 I CA -0.940 60.409 61.300 0.081 0.000 1.158 109 I CB 1.868 39.738 38.000 -0.216 0.000 1.315 109 I HN 0.341 nan 8.210 nan 0.000 0.451 110 V N 7.120 127.106 119.914 0.121 0.000 2.465 110 V HA 0.351 4.480 4.120 0.016 0.000 0.279 110 V C -0.127 175.999 176.094 0.053 0.000 1.045 110 V CA -0.120 62.278 62.300 0.164 0.000 0.938 110 V CB 1.109 33.060 31.823 0.213 0.000 0.986 110 V HN 0.386 nan 8.190 nan 0.000 0.467 111 F N 1.678 121.667 119.950 0.064 0.000 2.497 111 F HA 0.333 4.870 4.527 0.016 0.000 0.331 111 F C 1.616 177.401 175.800 -0.024 0.000 1.060 111 F CA -0.346 57.690 58.000 0.059 0.000 0.989 111 F CB 1.743 40.752 39.000 0.016 0.000 1.245 111 F HN 0.401 nan 8.300 nan 0.000 0.486 112 S N -0.794 115.018 115.700 0.186 0.000 2.481 112 S HA -0.005 4.474 4.470 0.016 0.000 0.231 112 S C 0.343 174.997 174.600 0.090 0.000 0.996 112 S CA 1.046 59.306 58.200 0.101 0.000 0.942 112 S CB -0.379 62.860 63.200 0.065 0.000 0.768 112 S HN 0.761 nan 8.310 nan 0.000 0.520 113 T N -3.459 111.157 114.554 0.102 0.000 2.868 113 T HA 0.585 4.945 4.350 0.016 0.000 0.306 113 T C 1.053 175.744 174.700 -0.016 0.000 1.224 113 T CA -0.275 61.859 62.100 0.058 0.000 1.012 113 T CB 1.325 70.254 68.868 0.102 0.000 1.221 113 T HN -0.064 nan 8.240 nan 0.000 0.499 114 G N -0.118 108.641 108.800 -0.068 0.000 2.442 114 G HA2 -0.196 3.774 3.960 0.016 0.000 0.219 114 G HA3 -0.196 3.774 3.960 0.016 0.000 0.219 114 G C 1.045 175.847 174.900 -0.164 0.000 1.141 114 G CA 1.067 46.058 45.100 -0.182 0.000 0.763 114 G HN 0.825 nan 8.290 nan 0.000 0.554 115 Y N 1.125 121.348 120.300 -0.128 0.000 2.081 115 Y HA -0.243 4.317 4.550 0.015 0.000 0.280 115 Y C 3.057 178.875 175.900 -0.136 0.000 1.163 115 Y CA 2.509 60.559 58.100 -0.083 0.000 1.135 115 Y CB -0.180 38.279 38.460 -0.002 0.000 0.970 115 Y HN 0.290 nan 8.280 nan 0.000 0.498 116 Q N -0.410 119.410 119.800 0.032 0.000 2.167 116 Q HA -0.150 4.200 4.340 0.016 0.000 0.202 116 Q C 2.487 178.191 176.000 -0.494 0.000 0.970 116 Q CA 1.137 56.899 55.803 -0.069 0.000 0.855 116 Q CB -0.305 28.520 28.738 0.145 0.000 0.911 116 Q HN 0.634 nan 8.270 nan 0.000 0.438 117 A N 1.397 123.752 122.820 -0.776 0.000 1.877 117 A HA -0.225 4.104 4.320 0.016 0.000 0.216 117 A C 1.820 178.864 177.584 -0.900 0.000 1.186 117 A CA 1.592 52.738 52.037 -1.485 0.000 0.620 117 A CB -0.491 17.939 19.000 -0.950 0.000 0.822 117 A HN 0.283 nan 8.150 nan 0.000 0.443 118 N N -0.298 118.045 118.700 -0.594 0.000 2.106 118 N HA -0.126 4.624 4.740 0.016 0.000 0.188 118 N C 1.695 176.948 175.510 -0.428 0.000 1.029 118 N CA 1.516 54.290 53.050 -0.461 0.000 0.848 118 N CB -0.596 37.655 38.487 -0.394 0.000 1.007 118 N HN 0.400 nan 8.380 nan 0.000 0.423 119 L N 0.968 121.909 121.223 -0.471 0.000 2.013 119 L HA -0.083 4.267 4.340 0.016 0.000 0.212 119 L C 2.089 178.816 176.870 -0.238 0.000 1.073 119 L CA 2.092 56.715 54.840 -0.362 0.000 0.753 119 L CB -1.045 40.793 42.059 -0.368 0.000 0.890 119 L HN 0.174 nan 8.230 nan 0.000 0.432 120 G N -1.269 107.381 108.800 -0.250 0.000 2.414 120 G HA2 -0.218 3.751 3.960 0.016 0.000 0.215 120 G HA3 -0.218 3.751 3.960 0.016 0.000 0.215 120 G C 1.475 176.281 174.900 -0.156 0.000 1.188 120 G CA 0.872 45.903 45.100 -0.115 0.000 0.783 120 G HN 0.263 nan 8.290 nan 0.000 0.537 121 M N 0.440 119.872 119.600 -0.280 0.000 2.080 121 M HA 0.064 4.553 4.480 0.016 0.000 0.260 121 M C 2.639 178.786 176.300 -0.254 0.000 1.068 121 M CA 1.073 56.212 55.300 -0.268 0.000 1.109 121 M CB -1.013 31.396 32.600 -0.317 0.000 1.342 121 M HN 0.227 nan 8.290 nan 0.000 0.405 122 I N -0.146 120.279 120.570 -0.242 0.000 2.286 122 I HA -0.232 3.948 4.170 0.016 0.000 0.245 122 I C 2.400 178.424 176.117 -0.154 0.000 1.104 122 I CA 1.378 62.556 61.300 -0.203 0.000 1.397 122 I CB -0.409 37.461 38.000 -0.218 0.000 1.072 122 I HN 0.322 nan 8.210 nan 0.000 0.417 123 S N -0.828 114.791 115.700 -0.136 0.000 2.481 123 S HA -0.058 4.421 4.470 0.016 0.000 0.231 123 S C 1.720 176.276 174.600 -0.074 0.000 0.996 123 S CA 1.202 59.351 58.200 -0.086 0.000 0.942 123 S CB -0.406 62.760 63.200 -0.057 0.000 0.768 123 S HN 0.346 nan 8.310 nan 0.000 0.520 124 T N 1.920 116.415 114.554 -0.098 0.000 3.033 124 T HA 0.355 4.715 4.350 0.016 0.000 0.248 124 T C 1.625 176.254 174.700 -0.118 0.000 1.040 124 T CA 0.277 62.321 62.100 -0.094 0.000 1.133 124 T CB -0.231 68.578 68.868 -0.099 0.000 0.895 124 T HN 0.227 nan 8.240 nan 0.000 0.465 125 L N 0.838 121.965 121.223 -0.161 0.000 2.056 125 L HA 0.176 4.526 4.340 0.016 0.000 0.207 125 L C 1.291 178.106 176.870 -0.092 0.000 1.078 125 L CA 0.438 55.179 54.840 -0.165 0.000 0.749 125 L CB -0.286 41.623 42.059 -0.250 0.000 0.901 125 L HN 0.162 nan 8.230 nan 0.000 0.433 126 A N -0.341 122.431 122.820 -0.080 0.000 2.271 126 A HA 0.609 4.939 4.320 0.016 0.000 0.317 126 A C 0.119 177.673 177.584 -0.050 0.000 1.245 126 A CA -0.046 51.962 52.037 -0.049 0.000 0.857 126 A CB 0.707 19.681 19.000 -0.044 0.000 1.175 126 A HN 0.221 nan 8.150 nan 0.000 0.512 127 G N 1.100 109.876 108.800 -0.040 0.000 3.107 127 G HA2 0.488 4.457 3.960 0.016 0.000 0.232 127 G HA3 0.488 4.457 3.960 0.016 0.000 0.232 127 G C -0.578 174.293 174.900 -0.049 0.000 1.339 127 G CA -0.826 44.250 45.100 -0.039 0.000 1.033 127 G HN 0.577 nan 8.290 nan 0.000 0.567 128 K N 0.408 120.783 120.400 -0.042 0.000 2.472 128 K HA 0.277 4.606 4.320 0.016 0.000 0.280 128 K C 1.109 177.676 176.600 -0.054 0.000 1.028 128 K CA 1.143 57.399 56.287 -0.051 0.000 1.045 128 K CB 0.633 33.114 32.500 -0.032 0.000 0.902 128 K HN 1.255 nan 8.250 nan 0.000 0.478 129 G N 2.971 111.714 108.800 -0.094 0.000 2.199 129 G HA2 -0.208 3.761 3.960 0.016 0.000 0.254 129 G HA3 -0.208 3.761 3.960 0.016 0.000 0.254 129 G C -0.020 174.840 174.900 -0.067 0.000 0.982 129 G CA 0.093 45.147 45.100 -0.077 0.000 0.632 129 G HN 0.609 nan 8.290 nan 0.000 0.529 130 D N -0.607 119.739 120.400 -0.090 0.000 2.388 130 D HA 0.642 5.292 4.640 0.016 0.000 0.254 130 D C -0.215 175.988 176.300 -0.161 0.000 1.111 130 D CA 0.046 54.042 54.000 -0.007 0.000 0.993 130 D CB 0.720 41.527 40.800 0.011 0.000 1.118 130 D HN 0.226 nan 8.370 nan 0.000 0.502 131 Y N -0.347 119.956 120.300 0.006 0.000 2.409 131 Y HA 0.463 5.023 4.550 0.016 0.000 0.343 131 Y C 0.004 175.902 175.900 -0.003 0.000 0.973 131 Y CA -0.833 57.270 58.100 0.005 0.000 1.064 131 Y CB 1.640 40.103 38.460 0.006 0.000 1.207 131 Y HN 0.024 nan 8.280 nan 0.000 0.452 132 I N 4.922 125.557 120.570 0.109 0.000 2.362 132 I HA 0.364 4.543 4.170 0.016 0.000 0.289 132 I C -1.083 175.077 176.117 0.072 0.000 0.994 132 I CA -0.598 60.731 61.300 0.048 0.000 1.158 132 I CB 1.091 39.068 38.000 -0.037 0.000 1.315 132 I HN 0.381 nan 8.210 nan 0.000 0.451 133 I N 7.859 128.479 120.570 0.083 0.000 2.355 133 I HA 0.475 4.655 4.170 0.016 0.000 0.288 133 I C -0.321 175.896 176.117 0.166 0.000 0.999 133 I CA -0.300 61.081 61.300 0.136 0.000 1.163 133 I CB 1.296 39.370 38.000 0.122 0.000 1.316 133 I HN 0.405 nan 8.210 nan 0.000 0.454 134 L N 2.198 123.488 121.223 0.111 0.000 2.415 134 L HA 0.719 5.068 4.340 0.016 0.000 0.256 134 L C -0.738 175.807 176.870 -0.543 0.000 1.010 134 L CA -0.924 53.870 54.840 -0.077 0.000 0.826 134 L CB 2.044 43.931 42.059 -0.286 0.000 1.405 134 L HN 0.358 nan 8.230 nan 0.000 0.410 135 D N 1.212 121.143 120.400 -0.781 0.000 2.455 135 D HA 0.119 4.769 4.640 0.016 0.000 0.241 135 D C 1.126 177.122 176.300 -0.506 0.000 1.138 135 D CA 0.857 54.211 54.000 -1.076 0.000 0.877 135 D CB 2.160 42.684 40.800 -0.459 0.000 1.187 135 D HN 0.812 nan 8.370 nan 0.000 0.451 136 A N 4.234 126.822 122.820 -0.386 0.000 1.986 136 A HA -0.201 4.129 4.320 0.016 0.000 0.220 136 A C 1.272 178.873 177.584 0.029 0.000 1.171 136 A CA 1.394 53.382 52.037 -0.081 0.000 0.640 136 A CB 0.028 18.992 19.000 -0.059 0.000 0.811 136 A HN 0.608 nan 8.150 nan 0.000 0.451 137 D N 0.088 120.443 120.400 -0.074 0.000 2.427 137 D HA 0.196 4.846 4.640 0.016 0.000 0.224 137 D C -0.098 176.199 176.300 -0.006 0.000 1.157 137 D CA 0.029 53.977 54.000 -0.087 0.000 0.828 137 D CB 0.151 40.734 40.800 -0.362 0.000 0.974 137 D HN 0.212 nan 8.370 nan 0.000 0.498 138 S N 0.463 116.176 115.700 0.020 0.000 2.566 138 S HA -0.077 4.402 4.470 0.016 0.000 0.280 138 S C 0.509 175.175 174.600 0.110 0.000 1.343 138 S CA -0.186 58.006 58.200 -0.013 0.000 1.036 138 S CB 0.808 63.832 63.200 -0.293 0.000 0.866 138 S HN 0.374 nan 8.310 nan 0.000 0.526 139 H N 1.249 120.326 119.070 0.013 0.000 3.016 139 H HA -0.006 4.560 4.556 0.016 0.000 0.345 139 H C 1.379 176.742 175.328 0.058 0.000 1.066 139 H CA 0.543 56.617 56.048 0.043 0.000 1.390 139 H CB 0.466 30.240 29.762 0.019 0.000 1.344 139 H HN 0.739 nan 8.280 nan 0.000 0.605 140 A N 3.516 126.161 122.820 -0.292 0.000 1.978 140 A HA -0.224 4.105 4.320 0.016 0.000 0.220 140 A C 2.531 180.134 177.584 0.031 0.000 1.170 140 A CA 1.965 53.959 52.037 -0.072 0.000 0.636 140 A CB -0.777 18.165 19.000 -0.097 0.000 0.810 140 A HN 0.813 nan 8.150 nan 0.000 0.448 141 S N -0.142 115.658 115.700 0.165 0.000 2.402 141 S HA -0.088 4.392 4.470 0.016 0.000 0.229 141 S C 1.829 176.291 174.600 -0.230 0.000 1.021 141 S CA 1.318 59.463 58.200 -0.091 0.000 0.974 141 S CB -0.675 62.489 63.200 -0.060 0.000 0.800 141 S HN 0.493 nan 8.310 nan 0.000 0.484 142 I N -0.034 120.453 120.570 -0.140 0.000 2.202 142 I HA -0.109 4.071 4.170 0.016 0.000 0.242 142 I C 2.396 178.270 176.117 -0.405 0.000 1.091 142 I CA 1.408 62.544 61.300 -0.273 0.000 1.368 142 I CB -0.449 37.396 38.000 -0.258 0.000 1.058 142 I HN 0.216 nan 8.210 nan 0.000 0.410 143 Y N 1.159 121.194 120.300 -0.440 0.000 2.165 143 Y HA -0.313 4.246 4.550 0.016 0.000 0.286 143 Y C 2.363 177.702 175.900 -0.934 0.000 1.155 143 Y CA 1.503 59.087 58.100 -0.861 0.000 1.164 143 Y CB -0.237 37.575 38.460 -1.080 0.000 0.978 143 Y HN 0.206 nan 8.280 nan 0.000 0.513 144 D N -0.935 119.279 120.400 -0.310 0.000 2.144 144 D HA -0.127 4.522 4.640 0.016 0.000 0.200 144 D C 2.342 178.581 176.300 -0.101 0.000 0.978 144 D CA 1.293 55.260 54.000 -0.055 0.000 0.833 144 D CB -0.801 40.038 40.800 0.065 0.000 0.961 144 D HN 0.421 nan 8.370 nan 0.000 0.470 145 G N 0.349 109.011 108.800 -0.230 0.000 2.446 145 G HA2 -0.299 3.671 3.960 0.016 0.000 0.217 145 G HA3 -0.299 3.671 3.960 0.016 0.000 0.217 145 G C 1.931 176.739 174.900 -0.154 0.000 1.168 145 G CA 1.126 46.105 45.100 -0.203 0.000 0.771 145 G HN 0.329 nan 8.290 nan 0.000 0.551 146 C N -0.600 118.556 119.300 -0.240 0.000 2.432 146 C HA -0.025 4.445 4.460 0.016 0.000 0.277 146 C C 2.546 177.545 174.990 0.015 0.000 1.249 146 C CA 0.328 59.237 59.018 -0.183 0.000 1.725 146 C CB -1.130 26.411 27.740 -0.331 0.000 2.028 146 C HN 0.660 nan 8.230 nan 0.000 0.477 147 W N 0.374 121.690 121.300 0.026 0.000 2.436 147 W HA 0.054 4.724 4.660 0.016 0.000 0.284 147 W C 2.256 178.778 176.519 0.006 0.000 1.225 147 W CA 0.372 57.733 57.345 0.027 0.000 1.271 147 W CB -1.452 28.036 29.460 0.048 0.000 1.114 147 W HN 0.266 nan 8.180 nan 0.000 0.559 148 L N 0.535 121.875 121.223 0.194 0.000 2.072 148 L HA 0.197 4.546 4.340 0.016 0.000 0.205 148 L C 1.554 178.461 176.870 0.062 0.000 1.079 148 L CA 1.741 56.645 54.840 0.107 0.000 0.752 148 L CB -1.273 40.824 42.059 0.063 0.000 0.906 148 L HN -0.178 nan 8.230 nan 0.000 0.436 149 G N -1.330 107.492 108.800 0.037 0.000 2.588 149 G HA2 0.158 4.127 3.960 0.016 0.000 0.278 149 G HA3 0.158 4.127 3.960 0.016 0.000 0.278 149 G C -0.309 174.602 174.900 0.018 0.000 1.307 149 G CA 0.008 45.113 45.100 0.008 0.000 1.016 149 G HN 0.298 nan 8.290 nan 0.000 0.503 150 D N -0.262 120.133 120.400 -0.008 0.000 2.538 150 D HA 0.349 4.999 4.640 0.016 0.000 0.231 150 D C 1.032 177.304 176.300 -0.047 0.000 1.229 150 D CA -0.079 53.912 54.000 -0.015 0.000 0.828 150 D CB 0.825 41.613 40.800 -0.019 0.000 1.035 150 D HN 0.455 nan 8.370 nan 0.000 0.495 151 A N 0.577 123.364 122.820 -0.056 0.000 2.272 151 A HA 0.288 4.618 4.320 0.016 0.000 0.275 151 A C 0.635 178.135 177.584 -0.139 0.000 1.096 151 A CA -0.353 51.616 52.037 -0.113 0.000 0.822 151 A CB 1.028 19.974 19.000 -0.091 0.000 1.088 151 A HN -0.106 nan 8.150 nan 0.000 0.495 152 E N 0.558 120.578 120.200 -0.299 0.000 2.338 152 E HA 0.259 4.619 4.350 0.016 0.000 0.272 152 E C -0.630 175.920 176.600 -0.084 0.000 1.029 152 E CA -0.128 56.102 56.400 -0.284 0.000 0.872 152 E CB 0.865 30.129 29.700 -0.726 0.000 1.015 152 E HN 0.343 nan 8.360 nan 0.000 0.417 153 I N 2.668 123.257 120.570 0.032 0.000 2.359 153 I HA 0.230 4.409 4.170 0.016 0.000 0.294 153 I C 0.048 176.244 176.117 0.131 0.000 0.987 153 I CA -0.962 60.387 61.300 0.082 0.000 1.225 153 I CB 1.274 39.341 38.000 0.111 0.000 1.366 153 I HN 0.095 nan 8.210 nan 0.000 0.466 154 V N 7.038 127.032 119.914 0.133 0.000 2.380 154 V HA 0.415 4.545 4.120 0.016 0.000 0.286 154 V C 0.214 176.381 176.094 0.122 0.000 1.015 154 V CA -0.829 61.557 62.300 0.144 0.000 0.834 154 V CB 1.328 33.248 31.823 0.162 0.000 1.009 154 V HN 0.617 nan 8.190 nan 0.000 0.428 155 R N 4.337 124.900 120.500 0.105 0.000 2.265 155 R HA 0.582 4.932 4.340 0.016 0.000 0.314 155 R C -0.540 175.822 176.300 0.103 0.000 1.053 155 R CA -0.252 55.877 56.100 0.049 0.000 0.931 155 R CB 1.076 31.416 30.300 0.066 0.000 1.024 155 R HN 0.707 nan 8.270 nan 0.000 0.457 156 F N -0.380 119.584 119.950 0.023 0.000 2.470 156 F HA 0.528 5.064 4.527 0.015 0.000 0.329 156 F C 0.380 176.197 175.800 0.028 0.000 1.072 156 F CA -1.588 56.422 58.000 0.016 0.000 0.989 156 F CB 0.756 39.755 39.000 -0.002 0.000 1.193 156 F HN 0.243 nan 8.300 nan 0.000 0.481 157 R N 1.414 122.036 120.500 0.203 0.000 2.640 157 R HA -0.024 4.325 4.340 0.016 0.000 0.270 157 R C -0.356 175.997 176.300 0.087 0.000 1.024 157 R CA -0.175 55.987 56.100 0.104 0.000 1.085 157 R CB -0.042 30.325 30.300 0.111 0.000 0.963 157 R HN 0.903 nan 8.270 nan 0.000 0.426 158 H N 4.071 123.087 119.070 -0.089 0.000 3.157 158 H HA -0.120 4.445 4.556 0.016 0.000 0.299 158 H C 0.310 175.606 175.328 -0.053 0.000 0.961 158 H CA 1.558 57.506 56.048 -0.167 0.000 1.428 158 H CB 0.161 29.795 29.762 -0.213 0.000 1.459 158 H HN 0.755 nan 8.280 nan 0.000 0.566 159 N N 2.045 120.454 118.700 -0.485 0.000 2.782 159 N HA -0.240 4.510 4.740 0.016 0.000 0.251 159 N C -1.103 174.409 175.510 0.004 0.000 1.101 159 N CA 1.144 54.019 53.050 -0.293 0.000 0.764 159 N CB -1.255 36.863 38.487 -0.614 0.000 1.122 159 N HN 0.490 nan 8.380 nan 0.000 0.561 160 S N -0.504 115.281 115.700 0.142 0.000 2.474 160 S HA 0.466 4.945 4.470 0.016 0.000 0.320 160 S C 1.393 176.016 174.600 0.037 0.000 1.067 160 S CA -0.360 57.899 58.200 0.099 0.000 1.127 160 S CB 0.798 64.067 63.200 0.115 0.000 0.971 160 S HN 0.127 nan 8.310 nan 0.000 0.472 161 V N 5.243 125.150 119.914 -0.012 0.000 2.332 161 V HA -0.142 3.988 4.120 0.016 0.000 0.248 161 V C 2.221 178.265 176.094 -0.084 0.000 1.055 161 V CA 2.092 64.345 62.300 -0.077 0.000 1.038 161 V CB -0.699 31.101 31.823 -0.037 0.000 0.651 161 V HN 0.724 nan 8.190 nan 0.000 0.450 162 E N 0.069 120.249 120.200 -0.033 0.000 2.051 162 E HA -0.233 4.127 4.350 0.016 0.000 0.192 162 E C 1.944 178.527 176.600 -0.028 0.000 0.991 162 E CA 1.645 58.032 56.400 -0.021 0.000 0.799 162 E CB -0.380 29.321 29.700 0.001 0.000 0.748 162 E HN 0.692 nan 8.360 nan 0.000 0.449 163 D N -0.599 119.796 120.400 -0.008 0.000 2.149 163 D HA -0.111 4.538 4.640 0.016 0.000 0.201 163 D C 1.777 178.043 176.300 -0.058 0.000 0.972 163 D CA 0.401 54.411 54.000 0.017 0.000 0.835 163 D CB -0.007 40.858 40.800 0.109 0.000 0.966 163 D HN 0.092 nan 8.370 nan 0.000 0.476 164 L N 0.708 121.784 121.223 -0.244 0.000 1.990 164 L HA -0.173 4.177 4.340 0.016 0.000 0.213 164 L C 1.788 178.483 176.870 -0.292 0.000 1.072 164 L CA 2.066 56.592 54.840 -0.523 0.000 0.755 164 L CB -0.978 40.519 42.059 -0.938 0.000 0.889 164 L HN 0.019 nan 8.230 nan 0.000 0.432 165 D N -0.429 119.861 120.400 -0.183 0.000 2.104 165 D HA -0.261 4.389 4.640 0.016 0.000 0.194 165 D C 2.244 178.487 176.300 -0.094 0.000 0.994 165 D CA 1.597 55.554 54.000 -0.071 0.000 0.830 165 D CB -0.055 40.752 40.800 0.011 0.000 0.959 165 D HN 0.406 nan 8.370 nan 0.000 0.452 166 K N -0.142 120.218 120.400 -0.067 0.000 2.032 166 K HA -0.134 4.196 4.320 0.016 0.000 0.209 166 K C 2.340 178.886 176.600 -0.089 0.000 1.048 166 K CA 1.070 57.327 56.287 -0.050 0.000 0.927 166 K CB 0.124 32.612 32.500 -0.020 0.000 0.712 166 K HN 0.030 nan 8.250 nan 0.000 0.441 167 R N 0.364 120.805 120.500 -0.098 0.000 2.075 167 R HA -0.094 4.256 4.340 0.016 0.000 0.232 167 R C 2.456 178.642 176.300 -0.190 0.000 1.126 167 R CA 1.095 57.140 56.100 -0.091 0.000 0.963 167 R CB -0.552 29.736 30.300 -0.018 0.000 0.858 167 R HN 0.273 nan 8.270 nan 0.000 0.435 168 L N 0.004 121.031 121.223 -0.326 0.000 2.083 168 L HA -0.102 4.248 4.340 0.016 0.000 0.209 168 L C 2.510 179.035 176.870 -0.575 0.000 1.083 168 L CA 1.396 55.922 54.840 -0.523 0.000 0.752 168 L CB -0.725 40.840 42.059 -0.823 0.000 0.899 168 L HN 0.341 nan 8.230 nan 0.000 0.433 169 G N -0.483 108.022 108.800 -0.493 0.000 2.443 169 G HA2 -0.206 3.763 3.960 0.016 0.000 0.219 169 G HA3 -0.206 3.763 3.960 0.016 0.000 0.219 169 G C 1.692 176.540 174.900 -0.086 0.000 1.131 169 G CA 0.224 45.241 45.100 -0.139 0.000 0.775 169 G HN 0.328 nan 8.290 nan 0.000 0.547 170 R N -0.578 119.850 120.500 -0.120 0.000 2.275 170 R HA 0.241 4.591 4.340 0.016 0.000 0.199 170 R C 0.508 176.728 176.300 -0.134 0.000 0.989 170 R CA -0.254 55.792 56.100 -0.090 0.000 1.016 170 R CB -0.099 30.162 30.300 -0.065 0.000 0.918 170 R HN 0.285 nan 8.270 nan 0.000 0.473 171 L N 2.275 123.364 121.223 -0.224 0.000 2.439 171 L HA 0.198 4.547 4.340 0.016 0.000 0.269 171 L C -1.961 174.764 176.870 -0.241 0.000 1.179 171 L CA -2.107 52.511 54.840 -0.370 0.000 0.828 171 L CB -0.052 41.656 42.059 -0.585 0.000 1.106 171 L HN -0.230 nan 8.230 nan 0.000 0.467 172 P HA -0.003 nan 4.420 nan 0.000 0.265 172 P C 0.170 177.436 177.300 -0.056 0.000 1.193 172 P CA 0.021 63.076 63.100 -0.076 0.000 0.765 172 P CB 0.873 32.578 31.700 0.008 0.000 0.823 173 A N 3.334 126.144 122.820 -0.017 0.000 1.908 173 A HA -0.232 4.098 4.320 0.016 0.000 0.218 173 A C 1.918 179.511 177.584 0.015 0.000 1.181 173 A CA 1.687 53.724 52.037 0.000 0.000 0.627 173 A CB -0.836 18.169 19.000 0.009 0.000 0.818 173 A HN 0.662 nan 8.150 nan 0.000 0.445 174 E N -0.881 119.335 120.200 0.027 0.000 2.472 174 E HA 0.343 4.703 4.350 0.016 0.000 0.196 174 E C 0.595 177.232 176.600 0.062 0.000 1.033 174 E CA 0.126 56.551 56.400 0.040 0.000 0.886 174 E CB 0.087 29.810 29.700 0.038 0.000 0.944 174 E HN 0.597 nan 8.360 nan 0.000 0.492 175 A N 0.786 123.656 122.820 0.083 0.000 2.462 175 A HA 0.423 4.753 4.320 0.016 0.000 0.243 175 A C 0.657 178.322 177.584 0.136 0.000 1.076 175 A CA 0.288 52.417 52.037 0.153 0.000 0.773 175 A CB 0.486 19.675 19.000 0.316 0.000 1.010 175 A HN 0.224 nan 8.150 nan 0.000 0.493 176 G N 1.076 109.959 108.800 0.138 0.000 2.441 176 G HA2 0.466 4.436 3.960 0.016 0.000 0.243 176 G HA3 0.466 4.436 3.960 0.016 0.000 0.243 176 G C -0.298 174.694 174.900 0.153 0.000 1.281 176 G CA -0.320 44.849 45.100 0.116 0.000 0.854 176 G HN 0.726 nan 8.290 nan 0.000 0.560 177 K N 0.967 121.437 120.400 0.117 0.000 2.507 177 K HA 0.395 4.724 4.320 0.016 0.000 0.251 177 K C -1.468 175.190 176.600 0.096 0.000 0.943 177 K CA -0.807 55.548 56.287 0.114 0.000 0.794 177 K CB 2.508 35.045 32.500 0.062 0.000 1.188 177 K HN 0.294 nan 8.250 nan 0.000 0.428 178 L N 3.550 124.827 121.223 0.091 0.000 2.316 178 L HA 0.369 4.718 4.340 0.016 0.000 0.280 178 L C -1.251 175.656 176.870 0.062 0.000 1.006 178 L CA -0.673 54.213 54.840 0.077 0.000 0.836 178 L CB 1.700 43.787 42.059 0.045 0.000 1.221 178 L HN 0.391 nan 8.230 nan 0.000 0.418 179 V N 6.093 126.045 119.914 0.064 0.000 2.406 179 V HA 0.391 4.520 4.120 0.016 0.000 0.272 179 V C -0.100 176.028 176.094 0.057 0.000 1.043 179 V CA -0.505 61.834 62.300 0.064 0.000 0.915 179 V CB 1.416 33.265 31.823 0.043 0.000 0.988 179 V HN 0.505 nan 8.190 nan 0.000 0.466 180 V N 7.358 127.301 119.914 0.049 0.000 2.384 180 V HA 0.538 4.668 4.120 0.016 0.000 0.287 180 V C -0.125 175.996 176.094 0.045 0.000 1.020 180 V CA -0.367 61.934 62.300 0.003 0.000 0.850 180 V CB 1.397 33.173 31.823 -0.078 0.000 0.987 180 V HN 0.638 nan 8.190 nan 0.000 0.436 181 L N 4.045 125.290 121.223 0.036 0.000 2.333 181 L HA 0.691 5.040 4.340 0.016 0.000 0.263 181 L C -0.334 176.550 176.870 0.023 0.000 1.014 181 L CA -0.726 54.162 54.840 0.081 0.000 0.820 181 L CB 2.685 44.797 42.059 0.089 0.000 1.352 181 L HN 0.542 nan 8.230 nan 0.000 0.421 182 E N -0.164 120.072 120.200 0.061 0.000 2.212 182 E HA 0.315 4.674 4.350 0.016 0.000 0.268 182 E C 0.346 176.885 176.600 -0.101 0.000 0.902 182 E CA -0.400 56.000 56.400 0.000 0.000 0.779 182 E CB 2.256 32.005 29.700 0.081 0.000 1.172 182 E HN 0.780 nan 8.360 nan 0.000 0.409 183 G N 1.613 110.329 108.800 -0.140 0.000 2.394 183 G HA2 -0.080 3.889 3.960 0.016 0.000 0.214 183 G HA3 -0.080 3.889 3.960 0.016 0.000 0.214 183 G C 0.391 175.060 174.900 -0.384 0.000 1.176 183 G CA 0.436 45.396 45.100 -0.233 0.000 0.786 183 G HN 0.305 nan 8.290 nan 0.000 0.533 184 V N 0.712 120.448 119.914 -0.297 0.000 2.495 184 V HA 0.388 4.518 4.120 0.016 0.000 0.298 184 V C -1.247 174.756 176.094 -0.153 0.000 1.031 184 V CA -1.224 60.913 62.300 -0.273 0.000 0.871 184 V CB 1.462 33.210 31.823 -0.125 0.000 0.988 184 V HN 0.242 nan 8.190 nan 0.000 0.432 185 Y N 2.965 123.284 120.300 0.032 0.000 2.486 185 Y HA 0.188 4.748 4.550 0.016 0.000 0.348 185 Y C 1.767 177.659 175.900 -0.013 0.000 1.000 185 Y CA -0.518 57.614 58.100 0.053 0.000 1.253 185 Y CB 0.862 39.413 38.460 0.150 0.000 1.140 185 Y HN 0.779 nan 8.280 nan 0.000 0.526 186 S N 1.519 117.251 115.700 0.053 0.000 2.447 186 S HA -0.217 4.262 4.470 0.016 0.000 0.233 186 S C 1.908 176.523 174.600 0.025 0.000 1.006 186 S CA 0.824 58.947 58.200 -0.129 0.000 0.957 186 S CB -0.172 62.838 63.200 -0.315 0.000 0.773 186 S HN 0.716 nan 8.310 nan 0.000 0.507 187 M N 1.581 121.222 119.600 0.069 0.000 2.059 187 M HA 0.154 4.644 4.480 0.016 0.000 0.259 187 M C 1.873 178.218 176.300 0.075 0.000 1.072 187 M CA 1.804 57.137 55.300 0.055 0.000 1.117 187 M CB -0.556 32.045 32.600 0.001 0.000 1.320 187 M HN 0.242 nan 8.290 nan 0.000 0.408 188 M N -1.793 117.869 119.600 0.102 0.000 2.414 188 M HA 0.333 4.822 4.480 0.016 0.000 0.251 188 M C 1.258 177.649 176.300 0.152 0.000 1.116 188 M CA 0.931 56.304 55.300 0.121 0.000 1.056 188 M CB -0.604 32.078 32.600 0.135 0.000 1.388 188 M HN 0.538 nan 8.290 nan 0.000 0.487 189 G N 2.974 111.866 108.800 0.155 0.000 2.160 189 G HA2 -0.201 3.768 3.960 0.016 0.000 0.251 189 G HA3 -0.201 3.768 3.960 0.016 0.000 0.251 189 G C -0.358 174.649 174.900 0.178 0.000 1.008 189 G CA 0.503 45.696 45.100 0.154 0.000 0.724 189 G HN 0.565 nan 8.290 nan 0.000 0.514 190 D N 0.017 120.543 120.400 0.210 0.000 2.294 190 D HA 0.591 5.240 4.640 0.016 0.000 0.250 190 D C 1.096 177.423 176.300 0.044 0.000 1.058 190 D CA -0.692 53.426 54.000 0.197 0.000 0.950 190 D CB 1.456 42.418 40.800 0.270 0.000 1.158 190 D HN 0.813 nan 8.370 nan 0.000 0.453 191 I N -2.986 117.565 120.570 -0.031 0.000 2.577 191 I HA 0.709 4.888 4.170 0.016 0.000 0.305 191 I C -0.186 175.718 176.117 -0.355 0.000 0.986 191 I CA -1.326 59.818 61.300 -0.261 0.000 1.189 191 I CB 1.740 39.645 38.000 -0.157 0.000 1.355 191 I HN 0.419 nan 8.210 nan 0.000 0.476 192 A N 5.064 127.546 122.820 -0.563 0.000 2.340 192 A HA 0.591 4.920 4.320 0.016 0.000 0.268 192 A C -2.217 175.309 177.584 -0.096 0.000 1.100 192 A CA -1.501 50.341 52.037 -0.325 0.000 0.803 192 A CB -0.298 18.516 19.000 -0.310 0.000 1.043 192 A HN 0.702 nan 8.150 nan 0.000 0.488 193 P HA 0.184 nan 4.420 nan 0.000 0.231 193 P C 0.497 177.800 177.300 0.004 0.000 1.811 193 P CA -0.047 63.056 63.100 0.006 0.000 1.051 193 P CB 0.061 31.776 31.700 0.025 0.000 1.951 194 L N 0.511 121.729 121.223 -0.008 0.000 2.131 194 L HA -0.194 4.156 4.340 0.016 0.000 0.210 194 L C 2.794 179.673 176.870 0.015 0.000 1.092 194 L CA 1.404 56.251 54.840 0.010 0.000 0.759 194 L CB -0.640 41.433 42.059 0.023 0.000 0.903 194 L HN 0.271 nan 8.230 nan 0.000 0.435 195 Q N 0.681 120.486 119.800 0.008 0.000 2.030 195 Q HA -0.260 4.089 4.340 0.016 0.000 0.204 195 Q C 1.992 177.991 176.000 -0.002 0.000 0.986 195 Q CA 2.022 57.827 55.803 0.004 0.000 0.843 195 Q CB 0.032 28.768 28.738 -0.002 0.000 0.904 195 Q HN 0.538 nan 8.270 nan 0.000 0.420 196 E N -0.166 120.031 120.200 -0.005 0.000 2.072 196 E HA -0.166 4.194 4.350 0.016 0.000 0.191 196 E C 2.112 178.700 176.600 -0.021 0.000 0.985 196 E CA 1.352 57.744 56.400 -0.012 0.000 0.801 196 E CB -0.064 29.629 29.700 -0.011 0.000 0.750 196 E HN 0.458 nan 8.360 nan 0.000 0.452 197 M N 0.297 119.884 119.600 -0.021 0.000 2.200 197 M HA -0.125 4.365 4.480 0.016 0.000 0.265 197 M C 2.375 178.657 176.300 -0.031 0.000 1.066 197 M CA 0.917 56.190 55.300 -0.045 0.000 1.127 197 M CB 0.040 32.621 32.600 -0.030 0.000 1.379 197 M HN 0.005 nan 8.290 nan 0.000 0.420 198 V N 0.358 120.269 119.914 -0.006 0.000 2.358 198 V HA -0.232 3.898 4.120 0.016 0.000 0.246 198 V C 2.614 178.706 176.094 -0.004 0.000 1.047 198 V CA 1.978 64.279 62.300 0.002 0.000 1.035 198 V CB -1.154 30.682 31.823 0.021 0.000 0.658 198 V HN 0.500 nan 8.190 nan 0.000 0.452 199 A N -0.311 122.504 122.820 -0.009 0.000 1.902 199 A HA -0.157 4.173 4.320 0.016 0.000 0.217 199 A C 2.407 179.979 177.584 -0.019 0.000 1.181 199 A CA 2.004 54.032 52.037 -0.016 0.000 0.623 199 A CB -0.692 18.297 19.000 -0.019 0.000 0.818 199 A HN 0.317 nan 8.150 nan 0.000 0.443 200 V N -0.007 119.900 119.914 -0.013 0.000 2.343 200 V HA -0.232 3.897 4.120 0.016 0.000 0.247 200 V C 2.825 178.967 176.094 0.079 0.000 1.051 200 V CA 2.390 64.700 62.300 0.017 0.000 1.036 200 V CB -0.701 31.120 31.823 -0.004 0.000 0.654 200 V HN 0.582 nan 8.190 nan 0.000 0.451 201 S N -0.717 115.002 115.700 0.031 0.000 2.368 201 S HA -0.166 4.313 4.470 0.016 0.000 0.225 201 S C 2.045 176.674 174.600 0.049 0.000 1.030 201 S CA 1.091 59.317 58.200 0.043 0.000 0.999 201 S CB -0.253 62.951 63.200 0.006 0.000 0.844 201 S HN 0.432 nan 8.310 nan 0.000 0.459 202 K N 1.552 121.961 120.400 0.014 0.000 2.148 202 K HA -0.011 4.318 4.320 0.016 0.000 0.204 202 K C 2.074 178.659 176.600 -0.025 0.000 1.050 202 K CA 0.852 57.138 56.287 -0.002 0.000 0.942 202 K CB -0.338 32.154 32.500 -0.013 0.000 0.724 202 K HN 0.357 nan 8.250 nan 0.000 0.446 203 K N 0.380 120.743 120.400 -0.062 0.000 2.152 203 K HA -0.161 4.168 4.320 0.016 0.000 0.206 203 K C 1.292 177.748 176.600 -0.240 0.000 1.048 203 K CA 1.282 57.472 56.287 -0.162 0.000 0.933 203 K CB 0.019 32.382 32.500 -0.228 0.000 0.721 203 K HN 0.252 nan 8.250 nan 0.000 0.447 204 H N -1.158 117.890 119.070 -0.036 0.000 2.539 204 H HA 0.118 4.683 4.556 0.016 0.000 0.269 204 H C 0.823 176.135 175.328 -0.027 0.000 0.980 204 H CA 0.774 56.799 56.048 -0.038 0.000 1.152 204 H CB 0.884 30.615 29.762 -0.052 0.000 1.407 204 H HN 0.535 nan 8.280 nan 0.000 0.564 205 G N 1.122 109.957 108.800 0.059 0.000 2.147 205 G HA2 -0.253 3.717 3.960 0.016 0.000 0.244 205 G HA3 -0.253 3.717 3.960 0.016 0.000 0.244 205 G C 0.431 175.363 174.900 0.054 0.000 1.005 205 G CA 0.297 45.422 45.100 0.042 0.000 0.713 205 G HN 0.655 nan 8.290 nan 0.000 0.515 206 A N -0.124 122.733 122.820 0.062 0.000 2.340 206 A HA 0.808 5.138 4.320 0.016 0.000 0.268 206 A C 0.771 178.388 177.584 0.056 0.000 1.100 206 A CA -0.089 51.983 52.037 0.059 0.000 0.803 206 A CB 0.430 19.460 19.000 0.050 0.000 1.043 206 A HN 0.534 nan 8.150 nan 0.000 0.488 207 M N 1.193 120.842 119.600 0.082 0.000 2.255 207 M HA 0.385 4.874 4.480 0.016 0.000 0.336 207 M C -0.741 175.617 176.300 0.097 0.000 1.135 207 M CA 0.479 55.836 55.300 0.094 0.000 1.145 207 M CB 0.676 33.397 32.600 0.201 0.000 1.473 207 M HN 0.494 nan 8.290 nan 0.000 0.462 208 I N 2.910 123.516 120.570 0.060 0.000 2.466 208 I HA 0.437 4.617 4.170 0.016 0.000 0.289 208 I C -1.091 175.084 176.117 0.095 0.000 1.026 208 I CA -0.577 60.755 61.300 0.052 0.000 1.078 208 I CB 1.997 39.996 38.000 -0.001 0.000 1.249 208 I HN 0.562 nan 8.210 nan 0.000 0.429 209 L N 7.663 128.954 121.223 0.113 0.000 2.333 209 L HA 0.697 5.046 4.340 0.016 0.000 0.280 209 L C -1.255 175.595 176.870 -0.034 0.000 1.004 209 L CA -0.541 54.356 54.840 0.095 0.000 0.820 209 L CB 1.552 43.664 42.059 0.088 0.000 1.247 209 L HN 0.330 nan 8.230 nan 0.000 0.416 210 V N 3.498 123.339 119.914 -0.122 0.000 2.495 210 V HA 0.345 4.474 4.120 0.016 0.000 0.298 210 V C -0.754 175.219 176.094 -0.203 0.000 1.031 210 V CA -0.626 61.576 62.300 -0.163 0.000 0.871 210 V CB 1.894 33.578 31.823 -0.231 0.000 0.988 210 V HN 0.687 nan 8.190 nan 0.000 0.432 211 D N 3.086 123.390 120.400 -0.159 0.000 2.295 211 D HA 0.359 5.009 4.640 0.016 0.000 0.248 211 D C 0.206 176.423 176.300 -0.138 0.000 1.154 211 D CA -0.028 53.863 54.000 -0.182 0.000 0.857 211 D CB 0.910 41.610 40.800 -0.166 0.000 1.117 211 D HN 0.456 nan 8.370 nan 0.000 0.468 212 E N 2.229 122.349 120.200 -0.133 0.000 3.582 212 E HA 0.205 4.565 4.350 0.016 0.000 0.217 212 E C 0.340 176.931 176.600 -0.015 0.000 1.092 212 E CA -0.248 56.139 56.400 -0.023 0.000 1.365 212 E CB 1.113 30.889 29.700 0.128 0.000 1.278 212 E HN 0.468 nan 8.360 nan 0.000 0.439 213 A N 0.100 122.854 122.820 -0.110 0.000 1.970 213 A HA -0.093 4.236 4.320 0.016 0.000 0.216 213 A C 1.381 178.857 177.584 -0.180 0.000 1.170 213 A CA 0.892 52.820 52.037 -0.182 0.000 0.645 213 A CB -0.114 18.683 19.000 -0.339 0.000 0.816 213 A HN 0.268 nan 8.150 nan 0.000 0.447 214 H N -1.422 117.650 119.070 0.004 0.000 2.505 214 H HA 0.284 4.850 4.556 0.017 0.000 0.286 214 H C 1.197 176.441 175.328 -0.139 0.000 1.072 214 H CA 0.701 56.786 56.048 0.061 0.000 1.141 214 H CB 0.419 30.200 29.762 0.031 0.000 1.550 214 H HN 0.490 nan 8.280 nan 0.000 0.547 215 G N 0.014 108.705 108.800 -0.182 0.000 3.815 215 G HA2 0.066 4.035 3.960 0.016 0.000 0.265 215 G HA3 0.066 4.035 3.960 0.016 0.000 0.265 215 G C 0.304 174.876 174.900 -0.547 0.000 1.026 215 G CA -0.302 44.457 45.100 -0.568 0.000 0.868 215 G HN 0.148 nan 8.290 nan 0.000 0.476 216 M N 1.668 121.199 119.600 -0.116 0.000 2.307 216 M HA 0.422 4.912 4.480 0.016 0.000 0.346 216 M C 1.371 177.846 176.300 0.292 0.000 1.552 216 M CA 1.784 57.189 55.300 0.175 0.000 1.116 216 M CB 0.347 33.098 32.600 0.253 0.000 1.889 216 M HN 0.413 nan 8.290 nan 0.000 0.460 217 G N 4.509 113.537 108.800 0.380 0.000 2.213 217 G HA2 -0.308 3.661 3.960 0.016 0.000 0.236 217 G HA3 -0.308 3.661 3.960 0.016 0.000 0.236 217 G C -0.057 175.116 174.900 0.454 0.000 0.991 217 G CA 0.410 45.779 45.100 0.449 0.000 0.629 217 G HN 0.945 nan 8.290 nan 0.000 0.517 218 F N -1.670 118.409 119.950 0.216 0.000 2.936 218 F HA 0.763 5.298 4.527 0.015 0.000 0.334 218 F C -0.231 175.654 175.800 0.141 0.000 1.170 218 F CA -2.082 56.021 58.000 0.171 0.000 1.104 218 F CB -0.122 38.877 39.000 -0.001 0.000 1.216 218 F HN -0.013 nan 8.300 nan 0.000 0.518 219 F N 1.241 121.216 119.950 0.043 0.000 2.565 219 F HA 0.748 5.284 4.527 0.015 0.000 0.313 219 F C 0.663 176.453 175.800 -0.016 0.000 1.091 219 F CA -0.811 57.217 58.000 0.047 0.000 0.915 219 F CB 1.897 40.882 39.000 -0.026 0.000 1.208 219 F HN 0.383 nan 8.300 nan 0.000 0.453 220 G N 2.187 111.063 108.800 0.127 0.000 2.712 220 G HA2 -0.206 3.763 3.960 0.016 0.000 0.686 220 G HA3 -0.206 3.763 3.960 0.016 0.000 0.686 220 G C 0.361 175.214 174.900 -0.078 0.000 1.321 220 G CA -0.084 45.008 45.100 -0.012 0.000 0.813 220 G HN 0.875 nan 8.290 nan 0.000 0.599 221 E N -0.300 119.808 120.200 -0.154 0.000 2.097 221 E HA -0.211 4.149 4.350 0.016 0.000 0.196 221 E C 1.688 178.040 176.600 -0.413 0.000 1.000 221 E CA 1.988 58.212 56.400 -0.294 0.000 0.804 221 E CB -0.013 29.453 29.700 -0.389 0.000 0.740 221 E HN 0.737 nan 8.360 nan 0.000 0.454 222 H N -2.037 116.919 119.070 -0.191 0.000 2.549 222 H HA 0.306 4.871 4.556 0.015 0.000 0.279 222 H C 0.759 175.859 175.328 -0.380 0.000 1.018 222 H CA 0.408 56.272 56.048 -0.308 0.000 1.175 222 H CB 1.265 30.791 29.762 -0.393 0.000 1.485 222 H HN 0.335 nan 8.280 nan 0.000 0.543 223 G N 1.281 110.026 108.800 -0.092 0.000 2.147 223 G HA2 -0.367 3.603 3.960 0.016 0.000 0.244 223 G HA3 -0.367 3.603 3.960 0.016 0.000 0.244 223 G C 1.207 176.189 174.900 0.137 0.000 1.005 223 G CA 0.397 45.521 45.100 0.041 0.000 0.713 223 G HN 0.456 nan 8.290 nan 0.000 0.515 224 R N -0.085 120.449 120.500 0.057 0.000 2.240 224 R HA 0.421 4.770 4.340 0.016 0.000 0.203 224 R C 1.564 178.166 176.300 0.503 0.000 1.011 224 R CA 1.030 57.288 56.100 0.264 0.000 1.007 224 R CB 0.159 30.554 30.300 0.158 0.000 0.911 224 R HN 1.375 nan 8.270 nan 0.000 0.468 225 G N -1.289 107.671 108.800 0.267 0.000 2.359 225 G HA2 -0.150 3.820 3.960 0.016 0.000 0.303 225 G HA3 -0.150 3.820 3.960 0.016 0.000 0.303 225 G C 0.262 175.218 174.900 0.094 0.000 1.293 225 G CA -0.572 44.676 45.100 0.247 0.000 0.964 225 G HN -0.174 nan 8.290 nan 0.000 0.531 226 V N 0.667 120.518 119.914 -0.106 0.000 2.407 226 V HA -0.080 4.050 4.120 0.016 0.000 0.248 226 V C 2.664 178.751 176.094 -0.011 0.000 1.055 226 V CA 3.156 65.319 62.300 -0.227 0.000 1.049 226 V CB -1.257 30.311 31.823 -0.425 0.000 0.662 226 V HN 0.898 nan 8.190 nan 0.000 0.455 227 F N 1.482 121.393 119.950 -0.065 0.000 2.171 227 F HA -0.129 4.407 4.527 0.015 0.000 0.300 227 F C 2.223 178.032 175.800 0.015 0.000 1.090 227 F CA 1.972 59.959 58.000 -0.021 0.000 1.293 227 F CB -0.827 38.170 39.000 -0.004 0.000 1.013 227 F HN 0.242 nan 8.300 nan 0.000 0.486 228 E N 0.479 120.129 120.200 -0.916 0.000 2.046 228 E HA -0.256 4.103 4.350 0.016 0.000 0.190 228 E C 2.157 178.604 176.600 -0.254 0.000 0.982 228 E CA 1.189 57.185 56.400 -0.674 0.000 0.800 228 E CB -0.225 29.120 29.700 -0.592 0.000 0.756 228 E HN 0.580 nan 8.360 nan 0.000 0.449 229 E N 0.360 120.483 120.200 -0.128 0.000 2.085 229 E HA -0.183 4.176 4.350 0.016 0.000 0.194 229 E C 1.646 178.222 176.600 -0.040 0.000 0.994 229 E CA 1.557 57.941 56.400 -0.028 0.000 0.801 229 E CB -0.221 29.545 29.700 0.110 0.000 0.743 229 E HN 0.316 nan 8.360 nan 0.000 0.453 230 A N -0.567 122.228 122.820 -0.043 0.000 2.209 230 A HA 0.226 4.556 4.320 0.016 0.000 0.212 230 A C 1.790 179.356 177.584 -0.030 0.000 1.158 230 A CA 1.010 53.033 52.037 -0.024 0.000 0.742 230 A CB -0.685 18.314 19.000 -0.003 0.000 0.790 230 A HN 0.558 nan 8.150 nan 0.000 0.472 231 G N -1.447 107.317 108.800 -0.059 0.000 2.137 231 G HA2 -0.191 3.778 3.960 0.016 0.000 0.237 231 G HA3 -0.191 3.778 3.960 0.016 0.000 0.237 231 G C 0.637 175.522 174.900 -0.025 0.000 1.002 231 G CA 0.771 45.840 45.100 -0.052 0.000 0.702 231 G HN 1.653 nan 8.290 nan 0.000 0.515 232 V N -2.880 117.034 119.914 0.001 0.000 3.085 232 V HA 0.538 4.667 4.120 0.016 0.000 0.345 232 V C 1.509 177.683 176.094 0.133 0.000 1.397 232 V CA 1.138 63.473 62.300 0.058 0.000 1.165 232 V CB 0.590 32.459 31.823 0.077 0.000 1.153 232 V HN 0.366 nan 8.190 nan 0.000 0.495 233 E N 2.071 122.321 120.200 0.084 0.000 2.097 233 E HA -0.237 4.122 4.350 0.016 0.000 0.196 233 E C 2.101 178.796 176.600 0.158 0.000 1.000 233 E CA 2.148 58.657 56.400 0.182 0.000 0.804 233 E CB -0.134 29.558 29.700 -0.014 0.000 0.740 233 E HN 0.765 nan 8.360 nan 0.000 0.454 234 A N 0.343 123.202 122.820 0.065 0.000 2.119 234 A HA -0.121 4.209 4.320 0.016 0.000 0.217 234 A C 1.293 178.885 177.584 0.013 0.000 1.153 234 A CA 1.353 53.407 52.037 0.028 0.000 0.692 234 A CB 0.056 19.060 19.000 0.005 0.000 0.799 234 A HN 0.215 nan 8.150 nan 0.000 0.458 235 D N -0.989 119.428 120.400 0.028 0.000 2.369 235 D HA 0.177 4.827 4.640 0.016 0.000 0.211 235 D C -0.181 176.110 176.300 -0.015 0.000 1.077 235 D CA 0.259 54.260 54.000 0.002 0.000 0.842 235 D CB 0.635 41.440 40.800 0.008 0.000 0.947 235 D HN 0.129 nan 8.370 nan 0.000 0.509 236 V N 2.265 122.180 119.914 0.002 0.000 2.383 236 V HA 0.073 4.203 4.120 0.016 0.000 0.275 236 V C 1.062 177.042 176.094 -0.191 0.000 1.036 236 V CA -0.318 61.939 62.300 -0.072 0.000 0.889 236 V CB 2.108 33.889 31.823 -0.070 0.000 0.985 236 V HN -0.047 nan 8.190 nan 0.000 0.459 237 D N 3.491 123.691 120.400 -0.333 0.000 2.162 237 D HA 0.043 4.692 4.640 0.016 0.000 0.203 237 D C -0.123 175.597 176.300 -0.966 0.000 0.967 237 D CA 1.619 55.182 54.000 -0.729 0.000 0.840 237 D CB 0.338 40.518 40.800 -1.034 0.000 0.972 237 D HN 0.450 nan 8.370 nan 0.000 0.482 238 F N 0.063 119.942 119.950 -0.119 0.000 2.569 238 F HA 0.368 4.904 4.527 0.015 0.000 0.312 238 F C -0.355 175.298 175.800 -0.246 0.000 1.109 238 F CA -1.089 56.816 58.000 -0.160 0.000 0.919 238 F CB 2.002 40.966 39.000 -0.060 0.000 1.211 238 F HN -0.438 nan 8.300 nan 0.000 0.446 239 V N 3.843 123.680 119.914 -0.128 0.000 2.409 239 V HA 0.540 4.670 4.120 0.016 0.000 0.291 239 V C -0.461 175.496 176.094 -0.229 0.000 1.020 239 V CA -0.798 61.324 62.300 -0.297 0.000 0.848 239 V CB 1.777 33.296 31.823 -0.507 0.000 0.990 239 V HN 0.589 nan 8.190 nan 0.000 0.430 240 V N 4.144 123.885 119.914 -0.287 0.000 2.532 240 V HA 0.946 5.076 4.120 0.016 0.000 0.295 240 V C 0.720 176.432 176.094 -0.636 0.000 1.041 240 V CA 0.310 62.350 62.300 -0.433 0.000 0.926 240 V CB 1.593 33.192 31.823 -0.374 0.000 0.992 240 V HN 1.024 nan 8.190 nan 0.000 0.457 241 G N 1.876 109.934 108.800 -1.237 0.000 2.827 241 G HA2 0.661 4.631 3.960 0.016 0.000 0.296 241 G HA3 0.661 4.631 3.960 0.016 0.000 0.296 241 G C -1.064 173.208 174.900 -1.046 0.000 1.362 241 G CA -0.232 44.171 45.100 -1.161 0.000 0.809 241 G HN 0.701 nan 8.290 nan 0.000 0.522 242 T N -1.244 113.079 114.554 -0.385 0.000 2.906 242 T HA 0.551 4.910 4.350 0.016 0.000 0.295 242 T C -0.506 174.418 174.700 0.374 0.000 1.075 242 T CA -0.511 61.536 62.100 -0.089 0.000 1.005 242 T CB 1.145 69.960 68.868 -0.088 0.000 1.136 242 T HN 0.190 nan 8.240 nan 0.000 0.498 243 F N 1.743 121.796 119.950 0.172 0.000 2.727 243 F HA 0.308 4.847 4.527 0.019 0.000 0.302 243 F C 1.739 177.593 175.800 0.090 0.000 1.097 243 F CA -0.540 57.550 58.000 0.149 0.000 1.330 243 F CB -0.620 38.459 39.000 0.132 0.000 1.084 243 F HN 0.558 nan 8.300 nan 0.000 0.578 247 V N 2.021 122.019 119.914 0.140 0.000 2.515 247 V HA 0.150 4.280 4.120 0.016 0.000 0.250 247 V C 1.837 177.946 176.094 0.025 0.000 1.058 247 V CA 1.807 64.132 62.300 0.041 0.000 1.064 247 V CB -1.023 30.799 31.823 -0.002 0.000 0.675 247 V HN 0.953 nan 8.190 nan 0.000 0.461 248 G N 0.459 109.299 108.800 0.067 0.000 2.149 248 G HA2 -0.248 3.722 3.960 0.016 0.000 0.235 248 G HA3 -0.248 3.722 3.960 0.016 0.000 0.235 248 G C 0.357 175.263 174.900 0.011 0.000 1.018 248 G CA 1.134 46.253 45.100 0.033 0.000 0.728 248 G HN 0.814 nan 8.290 nan 0.000 0.508 249 T N -4.335 110.251 114.554 0.054 0.000 1.999 249 T HA 0.794 5.153 4.350 0.016 0.000 0.176 249 T C -0.020 174.753 174.700 0.122 0.000 0.685 249 T CA 0.374 62.508 62.100 0.057 0.000 1.245 249 T CB 2.109 70.994 68.868 0.028 0.000 2.785 249 T HN 1.541 nan 8.240 nan 0.000 0.425 250 V N -0.117 119.910 119.914 0.189 0.000 3.048 250 V HA 0.728 4.857 4.120 0.016 0.000 0.303 250 V C -0.503 175.757 176.094 0.275 0.000 1.214 250 V CA 0.790 63.202 62.300 0.186 0.000 0.984 250 V CB 1.211 33.100 31.823 0.110 0.000 1.054 250 V HN 1.915 nan 8.190 nan 0.000 0.430 251 G N 2.808 111.699 108.800 0.151 0.000 2.340 251 G HA2 0.538 4.508 3.960 0.016 0.000 0.527 251 G HA3 0.538 4.508 3.960 0.016 0.000 0.527 251 G C -0.464 174.287 174.900 -0.247 0.000 1.381 251 G CA 0.074 45.157 45.100 -0.028 0.000 1.001 251 G HN 1.706 nan 8.290 nan 0.000 0.626 252 G N -1.392 107.213 108.800 -0.325 0.000 2.733 252 G HA2 1.173 5.142 3.960 0.016 0.000 0.288 252 G HA3 1.173 5.142 3.960 0.016 0.000 0.288 252 G C -0.931 173.876 174.900 -0.155 0.000 1.373 252 G CA 0.030 44.947 45.100 -0.305 0.000 0.895 252 G HN 2.022 nan 8.290 nan 0.000 0.479 253 F N -2.384 117.490 119.950 -0.125 0.000 2.741 253 F HA 0.727 5.265 4.527 0.019 0.000 0.311 253 F C -1.218 174.639 175.800 0.095 0.000 1.149 253 F CA -1.765 56.283 58.000 0.080 0.000 0.930 253 F CB 1.117 40.116 39.000 -0.001 0.000 1.312 253 F HN 0.680 nan 8.300 nan 0.000 0.450 254 C N 3.019 122.608 119.300 0.482 0.000 2.535 254 C HA 0.896 5.365 4.460 0.016 0.000 0.319 254 C C -0.756 174.490 174.990 0.426 0.000 1.171 254 C CA -0.245 58.988 59.018 0.358 0.000 1.394 254 C CB 0.677 28.658 27.740 0.402 0.000 1.990 254 C HN 1.125 nan 8.230 nan 0.000 0.466 255 V N 3.389 123.406 119.914 0.171 0.000 2.815 255 V HA 1.004 5.133 4.120 0.016 0.000 0.314 255 V C -0.275 175.657 176.094 -0.270 0.000 1.064 255 V CA -0.164 62.120 62.300 -0.026 0.000 0.952 255 V CB 1.637 33.421 31.823 -0.064 0.000 1.020 255 V HN 1.076 nan 8.190 nan 0.000 0.439 256 S N 1.213 116.660 115.700 -0.421 0.000 2.565 256 S HA 0.447 4.927 4.470 0.016 0.000 0.274 256 S C -0.447 174.028 174.600 -0.208 0.000 1.144 256 S CA -0.583 57.329 58.200 -0.481 0.000 0.849 256 S CB 1.885 64.470 63.200 -1.024 0.000 1.103 256 S HN 0.859 nan 8.310 nan 0.000 0.455 257 N N 1.365 120.003 118.700 -0.104 0.000 2.236 257 N HA 0.065 4.815 4.740 0.016 0.000 0.196 257 N C -0.136 175.442 175.510 0.113 0.000 1.114 257 N CA -0.051 53.014 53.050 0.025 0.000 0.859 257 N CB -0.101 38.367 38.487 -0.033 0.000 0.982 257 N HN 0.654 nan 8.380 nan 0.000 0.493 258 H N 3.322 122.388 119.070 -0.007 0.000 2.964 258 H HA 0.026 4.591 4.556 0.015 0.000 0.328 258 H C -1.367 174.039 175.328 0.131 0.000 1.030 258 H CA -0.629 55.452 56.048 0.054 0.000 1.445 258 H CB 1.424 31.257 29.762 0.119 0.000 1.449 258 H HN 0.034 nan 8.280 nan 0.000 0.581 259 P HA -0.054 nan 4.420 nan 0.000 0.226 259 P C 0.345 177.761 177.300 0.193 0.000 1.153 259 P CA 1.134 64.330 63.100 0.161 0.000 0.777 259 P CB 0.315 32.035 31.700 0.034 0.000 0.794 260 K N -1.804 118.845 120.400 0.415 0.000 2.387 260 K HA 0.111 4.440 4.320 0.016 0.000 0.198 260 K C 1.358 178.009 176.600 0.086 0.000 1.022 260 K CA -0.281 56.138 56.287 0.221 0.000 1.128 260 K CB -0.346 32.296 32.500 0.237 0.000 0.853 260 K HN -0.031 nan 8.250 nan 0.000 0.523 261 F N 2.879 122.756 119.950 -0.121 0.000 2.171 261 F HA -0.173 4.363 4.527 0.015 0.000 0.300 261 F C 1.894 177.553 175.800 -0.235 0.000 1.090 261 F CA 1.554 59.442 58.000 -0.187 0.000 1.293 261 F CB 0.275 39.152 39.000 -0.206 0.000 1.013 261 F HN 0.025 nan 8.300 nan 0.000 0.486 262 E N -0.306 119.749 120.200 -0.243 0.000 2.265 262 E HA -0.163 4.196 4.350 0.016 0.000 0.196 262 E C 2.525 178.973 176.600 -0.253 0.000 0.996 262 E CA 0.876 57.137 56.400 -0.232 0.000 0.832 262 E CB -0.903 28.742 29.700 -0.091 0.000 0.756 262 E HN 0.373 nan 8.360 nan 0.000 0.491 263 V N 1.196 120.984 119.914 -0.209 0.000 2.688 263 V HA -0.214 3.915 4.120 0.016 0.000 0.256 263 V C 2.108 178.055 176.094 -0.246 0.000 1.084 263 V CA 1.052 63.246 62.300 -0.176 0.000 1.103 263 V CB -0.337 31.416 31.823 -0.116 0.000 0.688 263 V HN 0.229 nan 8.190 nan 0.000 0.480 264 L N -0.572 120.420 121.223 -0.387 0.000 2.191 264 L HA -0.156 4.194 4.340 0.016 0.000 0.212 264 L C 2.655 179.257 176.870 -0.446 0.000 1.103 264 L CA 1.445 56.028 54.840 -0.429 0.000 0.769 264 L CB -0.601 41.087 42.059 -0.619 0.000 0.908 264 L HN 0.273 nan 8.230 nan 0.000 0.438 265 R N -0.423 119.767 120.500 -0.515 0.000 2.152 265 R HA -0.146 4.204 4.340 0.016 0.000 0.232 265 R C 1.873 178.088 176.300 -0.143 0.000 1.117 265 R CA 0.944 56.734 56.100 -0.516 0.000 0.981 265 R CB -0.211 29.873 30.300 -0.359 0.000 0.870 265 R HN 0.223 nan 8.270 nan 0.000 0.451 266 L N -0.607 120.532 121.223 -0.141 0.000 2.307 266 L HA -0.035 4.315 4.340 0.016 0.000 0.211 266 L C 1.978 178.807 176.870 -0.068 0.000 1.099 266 L CA 1.090 55.880 54.840 -0.083 0.000 0.816 266 L CB 0.053 42.068 42.059 -0.072 0.000 0.952 266 L HN 0.061 nan 8.230 nan 0.000 0.455 267 V N -6.083 113.783 119.914 -0.080 0.000 3.612 267 V HA 0.228 4.357 4.120 0.016 0.000 0.268 267 V C 0.826 176.918 176.094 -0.004 0.000 1.365 267 V CA -0.710 61.569 62.300 -0.035 0.000 1.044 267 V CB -0.180 31.613 31.823 -0.049 0.000 0.820 267 V HN 0.228 nan 8.190 nan 0.000 0.444 268 C N 2.905 122.187 119.300 -0.029 0.000 2.520 268 C HA 0.421 4.891 4.460 0.016 0.000 0.369 268 C C 2.132 177.209 174.990 0.144 0.000 1.244 268 C CA -0.085 58.955 59.018 0.036 0.000 1.677 268 C CB -0.617 27.124 27.740 0.001 0.000 2.324 268 C HN 0.615 nan 8.230 nan 0.000 0.557 269 R N 3.876 124.487 120.500 0.185 0.000 2.096 269 R HA -0.045 4.304 4.340 0.016 0.000 0.235 269 R C -0.888 175.603 176.300 0.318 0.000 1.127 269 R CA 1.631 57.929 56.100 0.329 0.000 0.968 269 R CB -0.754 29.731 30.300 0.308 0.000 0.861 269 R HN 0.603 nan 8.270 nan 0.000 0.440 270 P HA -0.098 nan 4.420 nan 0.000 0.237 270 P C 0.176 177.669 177.300 0.323 0.000 1.178 270 P CA 0.849 64.108 63.100 0.264 0.000 0.766 270 P CB 0.047 31.875 31.700 0.214 0.000 0.876 271 Y N -0.520 119.858 120.300 0.131 0.000 2.301 271 Y HA -0.028 4.531 4.550 0.015 0.000 0.295 271 Y C 2.027 177.834 175.900 -0.154 0.000 1.126 271 Y CA 0.947 58.990 58.100 -0.095 0.000 1.154 271 Y CB -0.537 37.720 38.460 -0.338 0.000 1.075 271 Y HN -0.340 nan 8.280 nan 0.000 0.534 272 V N -0.120 119.737 119.914 -0.096 0.000 2.358 272 V HA -0.235 3.895 4.120 0.016 0.000 0.246 272 V C 0.857 176.631 176.094 -0.532 0.000 1.047 272 V CA 1.645 63.686 62.300 -0.432 0.000 1.035 272 V CB -0.694 30.733 31.823 -0.660 0.000 0.658 272 V HN 0.275 nan 8.190 nan 0.000 0.452 273 F N 0.190 120.118 119.950 -0.037 0.000 2.986 273 F HA 0.468 5.005 4.527 0.017 0.000 0.297 273 F C 0.482 176.261 175.800 -0.034 0.000 1.210 273 F CA 0.181 58.163 58.000 -0.030 0.000 1.346 273 F CB 0.287 39.286 39.000 -0.002 0.000 1.007 273 F HN -0.019 nan 8.300 nan 0.000 0.512 274 T N -0.146 114.415 114.554 0.013 0.000 2.889 274 T HA 0.738 5.098 4.350 0.016 0.000 0.315 274 T C -0.716 173.927 174.700 -0.094 0.000 1.291 274 T CA -0.652 61.444 62.100 -0.005 0.000 1.028 274 T CB 1.156 70.037 68.868 0.022 0.000 1.235 274 T HN 0.145 nan 8.240 nan 0.000 0.491 275 A N 2.524 125.302 122.820 -0.070 0.000 2.445 275 A HA 0.583 4.912 4.320 0.016 0.000 0.242 275 A C 0.900 178.398 177.584 -0.144 0.000 1.075 275 A CA 0.110 52.083 52.037 -0.108 0.000 0.777 275 A CB -0.214 18.746 19.000 -0.067 0.000 1.013 275 A HN 1.268 nan 8.150 nan 0.000 0.493 276 S N 1.954 117.524 115.700 -0.216 0.000 2.589 276 S HA 0.433 4.913 4.470 0.016 0.000 0.265 276 S C 0.181 174.747 174.600 -0.056 0.000 1.342 276 S CA -0.548 57.519 58.200 -0.221 0.000 1.005 276 S CB 0.032 62.935 63.200 -0.495 0.000 0.909 276 S HN 0.549 nan 8.310 nan 0.000 0.555 277 L N 1.632 122.909 121.223 0.090 0.000 2.467 277 L HA 0.327 4.677 4.340 0.016 0.000 0.270 277 L C -2.062 174.862 176.870 0.090 0.000 1.205 277 L CA -2.013 52.889 54.840 0.103 0.000 0.828 277 L CB -0.080 42.058 42.059 0.132 0.000 1.101 277 L HN 0.497 nan 8.230 nan 0.000 0.479 278 P HA 0.056 nan 4.420 nan 0.000 0.269 278 P C -2.121 175.135 177.300 -0.074 0.000 1.209 278 P CA -1.047 62.042 63.100 -0.018 0.000 0.776 278 P CB 0.117 31.819 31.700 0.004 0.000 0.876 279 P HA -0.244 nan 4.420 nan 0.000 0.216 279 P C 1.581 178.831 177.300 -0.083 0.000 1.153 279 P CA 2.019 65.044 63.100 -0.124 0.000 0.858 279 P CB -0.361 31.385 31.700 0.076 0.000 0.789 280 S N -1.433 114.259 115.700 -0.013 0.000 2.399 280 S HA -0.125 4.355 4.470 0.016 0.000 0.231 280 S C 1.974 176.551 174.600 -0.038 0.000 1.022 280 S CA 1.484 59.678 58.200 -0.010 0.000 0.983 280 S CB -1.675 61.531 63.200 0.010 0.000 0.803 280 S HN -0.028 nan 8.310 nan 0.000 0.480 281 V N 2.448 122.340 119.914 -0.036 0.000 2.379 281 V HA -0.106 4.024 4.120 0.016 0.000 0.245 281 V C 2.810 178.873 176.094 -0.052 0.000 1.044 281 V CA 1.519 63.809 62.300 -0.017 0.000 1.036 281 V CB -0.719 31.127 31.823 0.038 0.000 0.664 281 V HN 0.650 nan 8.190 nan 0.000 0.453 282 V N -1.122 118.726 119.914 -0.110 0.000 2.667 282 V HA -0.010 4.119 4.120 0.016 0.000 0.252 282 V C 2.391 178.382 176.094 -0.172 0.000 1.065 282 V CA 1.580 63.786 62.300 -0.156 0.000 1.083 282 V CB -1.179 30.448 31.823 -0.327 0.000 0.692 282 V HN 0.361 nan 8.190 nan 0.000 0.468 283 A N 2.194 124.926 122.820 -0.147 0.000 1.872 283 A HA -0.118 4.212 4.320 0.016 0.000 0.214 283 A C 2.534 180.059 177.584 -0.098 0.000 1.187 283 A CA 2.563 54.537 52.037 -0.105 0.000 0.614 283 A CB -1.298 17.667 19.000 -0.058 0.000 0.826 283 A HN 0.715 nan 8.150 nan 0.000 0.442 284 T N -1.692 112.805 114.554 -0.094 0.000 2.746 284 T HA 0.021 4.381 4.350 0.016 0.000 0.267 284 T C 1.980 176.585 174.700 -0.158 0.000 1.039 284 T CA 1.742 63.783 62.100 -0.098 0.000 1.142 284 T CB -0.684 68.135 68.868 -0.080 0.000 0.866 284 T HN 0.554 nan 8.240 nan 0.000 0.444 285 A N 2.136 124.813 122.820 -0.239 0.000 1.877 285 A HA 0.285 4.614 4.320 0.016 0.000 0.216 285 A C 2.861 180.202 177.584 -0.405 0.000 1.186 285 A CA 2.067 53.822 52.037 -0.470 0.000 0.620 285 A CB -1.475 16.993 19.000 -0.887 0.000 0.822 285 A HN 0.767 nan 8.150 nan 0.000 0.443 286 A N -1.094 121.560 122.820 -0.276 0.000 1.902 286 A HA -0.087 4.243 4.320 0.016 0.000 0.217 286 A C 2.307 179.822 177.584 -0.116 0.000 1.181 286 A CA 2.325 54.255 52.037 -0.179 0.000 0.623 286 A CB -1.246 17.686 19.000 -0.112 0.000 0.818 286 A HN 0.441 nan 8.150 nan 0.000 0.443 287 T N -0.754 113.743 114.554 -0.095 0.000 2.777 287 T HA -0.108 4.251 4.350 0.016 0.000 0.266 287 T C 2.279 176.954 174.700 -0.040 0.000 1.040 287 T CA 1.614 63.687 62.100 -0.046 0.000 1.141 287 T CB -0.290 68.557 68.868 -0.034 0.000 0.868 287 T HN 0.520 nan 8.240 nan 0.000 0.444 288 S N 0.673 116.324 115.700 -0.081 0.000 2.355 288 S HA -0.032 4.447 4.470 0.016 0.000 0.222 288 S C 2.060 176.625 174.600 -0.058 0.000 1.031 288 S CA 0.813 58.976 58.200 -0.062 0.000 0.993 288 S CB -0.495 62.649 63.200 -0.093 0.000 0.859 288 S HN 0.442 nan 8.310 nan 0.000 0.453 289 I N 1.161 121.648 120.570 -0.138 0.000 2.163 289 I HA -0.205 3.974 4.170 0.016 0.000 0.243 289 I C 2.835 178.973 176.117 0.036 0.000 1.085 289 I CA 1.379 62.585 61.300 -0.156 0.000 1.347 289 I CB -0.311 37.532 38.000 -0.262 0.000 1.044 289 I HN 0.259 nan 8.210 nan 0.000 0.408 290 R N 0.694 121.216 120.500 0.037 0.000 2.081 290 R HA -0.147 4.202 4.340 0.016 0.000 0.235 290 R C 2.286 178.674 176.300 0.148 0.000 1.131 290 R CA 1.209 57.368 56.100 0.099 0.000 0.960 290 R CB -0.240 30.108 30.300 0.080 0.000 0.856 290 R HN 0.369 nan 8.270 nan 0.000 0.436 291 K N 0.646 121.121 120.400 0.125 0.000 2.097 291 K HA -0.080 4.249 4.320 0.016 0.000 0.205 291 K C 2.060 178.755 176.600 0.158 0.000 1.050 291 K CA 0.971 57.352 56.287 0.156 0.000 0.938 291 K CB -0.110 32.452 32.500 0.103 0.000 0.718 291 K HN 0.166 nan 8.250 nan 0.000 0.442 292 L N 0.680 121.999 121.223 0.160 0.000 2.265 292 L HA -0.138 4.211 4.340 0.016 0.000 0.215 292 L C 2.355 179.362 176.870 0.229 0.000 1.117 292 L CA 0.852 55.834 54.840 0.236 0.000 0.782 292 L CB -0.342 41.882 42.059 0.275 0.000 0.914 292 L HN 0.253 nan 8.230 nan 0.000 0.441 293 M N -1.171 118.475 119.600 0.077 0.000 2.279 293 M HA -0.165 4.324 4.480 0.016 0.000 0.264 293 M C 0.996 176.994 176.300 -0.503 0.000 1.062 293 M CA 1.379 56.464 55.300 -0.358 0.000 1.099 293 M CB -0.184 32.064 32.600 -0.586 0.000 1.394 293 M HN 0.317 nan 8.290 nan 0.000 0.426 294 H N -1.815 117.290 119.070 0.058 0.000 2.567 294 H HA 0.392 4.957 4.556 0.015 0.000 0.267 294 H C 0.223 175.584 175.328 0.054 0.000 1.148 294 H CA -0.057 56.015 56.048 0.040 0.000 1.031 294 H CB 0.211 29.992 29.762 0.032 0.000 1.691 294 H HN 0.178 nan 8.280 nan 0.000 0.588 295 A N 1.302 124.206 122.820 0.141 0.000 3.105 295 A HA 0.342 4.671 4.320 0.016 0.000 0.272 295 A C 2.037 179.693 177.584 0.121 0.000 1.466 295 A CA 0.230 52.348 52.037 0.135 0.000 1.101 295 A CB -0.800 18.288 19.000 0.145 0.000 1.065 295 A HN 0.422 nan 8.150 nan 0.000 0.643 296 G N 1.131 109.993 108.800 0.103 0.000 2.442 296 G HA2 -0.294 3.675 3.960 0.016 0.000 0.219 296 G HA3 -0.294 3.675 3.960 0.016 0.000 0.219 296 G C 1.135 176.093 174.900 0.097 0.000 1.141 296 G CA 1.283 46.437 45.100 0.089 0.000 0.763 296 G HN 0.685 nan 8.290 nan 0.000 0.554 297 D N 1.208 121.661 120.400 0.088 0.000 2.084 297 D HA -0.105 4.544 4.640 0.016 0.000 0.194 297 D C 2.155 178.521 176.300 0.110 0.000 0.990 297 D CA 1.212 55.263 54.000 0.085 0.000 0.826 297 D CB -0.655 40.179 40.800 0.057 0.000 0.971 297 D HN 0.327 nan 8.370 nan 0.000 0.453 298 K N 0.073 120.534 120.400 0.103 0.000 2.063 298 K HA -0.125 4.204 4.320 0.016 0.000 0.208 298 K C 2.444 179.116 176.600 0.121 0.000 1.048 298 K CA 1.337 57.689 56.287 0.110 0.000 0.928 298 K CB -0.126 32.432 32.500 0.096 0.000 0.713 298 K HN 0.083 nan 8.250 nan 0.000 0.442 299 R N 0.929 121.513 120.500 0.140 0.000 2.083 299 R HA -0.171 4.179 4.340 0.016 0.000 0.237 299 R C 2.235 178.674 176.300 0.231 0.000 1.137 299 R CA 1.669 57.878 56.100 0.182 0.000 0.951 299 R CB -0.332 30.110 30.300 0.236 0.000 0.851 299 R HN 0.211 nan 8.270 nan 0.000 0.434 300 A N -0.175 122.766 122.820 0.203 0.000 1.902 300 A HA -0.227 4.103 4.320 0.016 0.000 0.217 300 A C 2.001 179.696 177.584 0.184 0.000 1.181 300 A CA 1.881 54.035 52.037 0.195 0.000 0.623 300 A CB -0.830 18.250 19.000 0.133 0.000 0.818 300 A HN 0.638 nan 8.150 nan 0.000 0.443 301 H N -1.124 117.993 119.070 0.079 0.000 2.428 301 H HA 0.005 4.570 4.556 0.016 0.000 0.296 301 H C 1.755 177.098 175.328 0.026 0.000 1.062 301 H CA 1.384 57.465 56.048 0.056 0.000 1.350 301 H CB -0.097 29.690 29.762 0.042 0.000 1.403 301 H HN 0.332 nan 8.280 nan 0.000 0.533 302 L N -0.579 120.642 121.223 -0.004 0.000 2.012 302 L HA -0.151 4.199 4.340 0.016 0.000 0.210 302 L C 1.712 178.417 176.870 -0.275 0.000 1.073 302 L CA 1.784 56.501 54.840 -0.205 0.000 0.748 302 L CB -0.858 40.947 42.059 -0.424 0.000 0.891 302 L HN 0.377 nan 8.230 nan 0.000 0.431 303 W N 0.250 121.474 121.300 -0.126 0.000 2.381 303 W HA -0.161 4.508 4.660 0.015 0.000 0.301 303 W C 2.770 179.224 176.519 -0.109 0.000 1.205 303 W CA 1.591 58.868 57.345 -0.113 0.000 1.285 303 W CB -0.222 29.178 29.460 -0.100 0.000 1.133 303 W HN 0.113 nan 8.180 nan 0.000 0.521 304 K N 0.485 120.933 120.400 0.080 0.000 2.032 304 K HA -0.246 4.084 4.320 0.016 0.000 0.209 304 K C 1.720 178.264 176.600 -0.093 0.000 1.048 304 K CA 1.883 58.150 56.287 -0.033 0.000 0.927 304 K CB -0.389 32.035 32.500 -0.127 0.000 0.712 304 K HN 0.064 nan 8.250 nan 0.000 0.441 305 N N 0.502 119.086 118.700 -0.192 0.000 2.069 305 N HA -0.125 4.625 4.740 0.016 0.000 0.191 305 N C 1.871 177.346 175.510 -0.058 0.000 1.031 305 N CA 1.704 54.671 53.050 -0.138 0.000 0.852 305 N CB -0.525 37.893 38.487 -0.115 0.000 1.018 305 N HN 0.147 nan 8.380 nan 0.000 0.423 306 S N 0.816 116.483 115.700 -0.054 0.000 2.356 306 S HA -0.032 4.447 4.470 0.016 0.000 0.223 306 S C 1.940 176.583 174.600 0.071 0.000 1.032 306 S CA 0.870 59.062 58.200 -0.012 0.000 1.005 306 S CB -0.080 63.061 63.200 -0.097 0.000 0.867 306 S HN 0.338 nan 8.310 nan 0.000 0.449 307 R N 0.721 121.276 120.500 0.092 0.000 2.092 307 R HA 0.020 4.369 4.340 0.016 0.000 0.231 307 R C 2.560 178.907 176.300 0.078 0.000 1.119 307 R CA 1.189 57.345 56.100 0.094 0.000 0.970 307 R CB -0.186 30.167 30.300 0.088 0.000 0.864 307 R HN 0.136 nan 8.270 nan 0.000 0.440 308 R N 1.136 121.659 120.500 0.040 0.000 2.062 308 R HA -0.106 4.244 4.340 0.016 0.000 0.231 308 R C 1.978 178.292 176.300 0.023 0.000 1.136 308 R CA 1.352 57.467 56.100 0.025 0.000 0.948 308 R CB -0.875 29.423 30.300 -0.002 0.000 0.845 308 R HN 0.163 nan 8.270 nan 0.000 0.430 309 L N 0.496 121.721 121.223 0.004 0.000 2.046 309 L HA -0.175 4.175 4.340 0.016 0.000 0.208 309 L C 2.392 179.241 176.870 -0.034 0.000 1.077 309 L CA 2.174 56.990 54.840 -0.041 0.000 0.747 309 L CB -0.956 41.060 42.059 -0.072 0.000 0.896 309 L HN 0.434 nan 8.230 nan 0.000 0.432 310 H N -0.754 118.284 119.070 -0.052 0.000 2.321 310 H HA -0.181 4.385 4.556 0.016 0.000 0.300 310 H C 2.093 177.411 175.328 -0.017 0.000 1.087 310 H CA 2.051 58.079 56.048 -0.033 0.000 1.319 310 H CB 0.030 29.800 29.762 0.014 0.000 1.379 310 H HN 0.474 nan 8.280 nan 0.000 0.501 311 Q N 0.634 120.560 119.800 0.210 0.000 2.050 311 Q HA -0.089 4.261 4.340 0.016 0.000 0.202 311 Q C 2.444 178.478 176.000 0.057 0.000 0.980 311 Q CA 1.622 57.510 55.803 0.141 0.000 0.840 311 Q CB -0.612 28.188 28.738 0.103 0.000 0.898 311 Q HN 0.581 nan 8.270 nan 0.000 0.424 312 G N 1.284 110.101 108.800 0.027 0.000 2.418 312 G HA2 -0.214 3.755 3.960 0.016 0.000 0.217 312 G HA3 -0.214 3.755 3.960 0.016 0.000 0.217 312 G C 1.630 176.532 174.900 0.004 0.000 1.158 312 G CA 0.780 45.888 45.100 0.013 0.000 0.771 312 G HN 0.339 nan 8.290 nan 0.000 0.545 313 L N 0.715 121.898 121.223 -0.067 0.000 2.017 313 L HA -0.092 4.258 4.340 0.016 0.000 0.208 313 L C 3.174 180.073 176.870 0.048 0.000 1.073 313 L CA 1.734 56.536 54.840 -0.063 0.000 0.745 313 L CB -0.393 41.460 42.059 -0.344 0.000 0.894 313 L HN 0.352 nan 8.230 nan 0.000 0.432 314 R N -0.402 120.079 120.500 -0.031 0.000 2.092 314 R HA -0.143 4.207 4.340 0.016 0.000 0.231 314 R C 1.524 177.842 176.300 0.030 0.000 1.119 314 R CA 1.658 57.759 56.100 0.002 0.000 0.970 314 R CB -0.596 29.695 30.300 -0.014 0.000 0.864 314 R HN 0.186 nan 8.270 nan 0.000 0.440 315 D N 1.582 122.003 120.400 0.033 0.000 2.178 315 D HA -0.138 4.511 4.640 0.016 0.000 0.201 315 D C 1.946 178.260 176.300 0.023 0.000 0.980 315 D CA 1.764 55.782 54.000 0.031 0.000 0.842 315 D CB -0.054 40.766 40.800 0.034 0.000 0.948 315 D HN 0.540 nan 8.370 nan 0.000 0.472 316 M N -3.189 116.431 119.600 0.033 0.000 2.561 316 M HA 0.314 4.804 4.480 0.016 0.000 0.238 316 M C 1.057 177.318 176.300 -0.064 0.000 1.131 316 M CA 1.043 56.349 55.300 0.010 0.000 1.046 316 M CB 0.933 33.566 32.600 0.056 0.000 1.532 316 M HN -0.010 nan 8.290 nan 0.000 0.497 317 G N -0.011 108.753 108.800 -0.059 0.000 2.205 317 G HA2 -0.178 3.792 3.960 0.016 0.000 0.180 317 G HA3 -0.178 3.792 3.960 0.016 0.000 0.180 317 G C -0.499 174.315 174.900 -0.144 0.000 1.004 317 G CA -0.622 44.410 45.100 -0.114 0.000 0.670 317 G HN 0.474 nan 8.290 nan 0.000 0.496 318 Y N 1.689 121.973 120.300 -0.027 0.000 2.397 318 Y HA 0.526 5.086 4.550 0.016 0.000 0.335 318 Y C 0.873 176.745 175.900 -0.046 0.000 1.213 318 Y CA -0.030 58.048 58.100 -0.036 0.000 1.391 318 Y CB 0.748 39.158 38.460 -0.083 0.000 1.293 318 Y HN -0.156 nan 8.280 nan 0.000 0.557 319 K N 4.629 125.124 120.400 0.158 0.000 2.211 319 K HA 0.451 4.781 4.320 0.016 0.000 0.275 319 K C -0.825 175.811 176.600 0.059 0.000 1.024 319 K CA -0.253 56.084 56.287 0.083 0.000 0.887 319 K CB 0.942 33.488 32.500 0.076 0.000 1.084 319 K HN 0.605 nan 8.250 nan 0.000 0.463 320 L N 0.039 121.268 121.223 0.009 0.000 2.322 320 L HA 0.426 4.776 4.340 0.016 0.000 0.269 320 L C 1.654 178.548 176.870 0.040 0.000 1.012 320 L CA -0.851 53.970 54.840 -0.031 0.000 0.815 320 L CB 1.579 43.519 42.059 -0.199 0.000 1.295 320 L HN 0.761 nan 8.230 nan 0.000 0.438 321 G N 0.008 108.844 108.800 0.060 0.000 2.559 321 G HA2 -0.042 3.927 3.960 0.016 0.000 0.216 321 G HA3 -0.042 3.927 3.960 0.016 0.000 0.216 321 G C 0.491 175.475 174.900 0.139 0.000 1.126 321 G CA 0.834 45.992 45.100 0.096 0.000 0.778 321 G HN 0.632 nan 8.290 nan 0.000 0.543 322 T N -3.616 111.053 114.554 0.192 0.000 2.909 322 T HA 0.496 4.856 4.350 0.016 0.000 0.299 322 T C 0.354 175.241 174.700 0.311 0.000 1.073 322 T CA -0.732 61.512 62.100 0.240 0.000 0.999 322 T CB 2.451 71.476 68.868 0.261 0.000 1.098 322 T HN -0.133 nan 8.240 nan 0.000 0.477 323 E N 1.331 121.654 120.200 0.206 0.000 2.208 323 E HA 0.052 4.411 4.350 0.016 0.000 0.193 323 E C 1.194 177.902 176.600 0.180 0.000 0.988 323 E CA 1.208 57.724 56.400 0.193 0.000 0.828 323 E CB 0.004 29.770 29.700 0.111 0.000 0.763 323 E HN 0.922 nan 8.360 nan 0.000 0.478 324 T N -3.187 111.359 114.554 -0.013 0.000 2.883 324 T HA 0.662 5.021 4.350 0.016 0.000 0.296 324 T C -0.441 173.908 174.700 -0.584 0.000 1.117 324 T CA -0.726 61.155 62.100 -0.365 0.000 1.006 324 T CB 2.134 70.921 68.868 -0.134 0.000 1.191 324 T HN -0.010 nan 8.240 nan 0.000 0.508 325 A N 1.290 123.691 122.820 -0.698 0.000 2.473 325 A HA 0.286 4.615 4.320 0.016 0.000 0.282 325 A C 1.029 178.701 177.584 0.146 0.000 1.163 325 A CA -0.311 51.610 52.037 -0.194 0.000 0.827 325 A CB -0.427 18.566 19.000 -0.013 0.000 1.098 325 A HN 0.869 nan 8.150 nan 0.000 0.515 326 Q N 1.339 121.270 119.800 0.218 0.000 2.384 326 Q HA 0.101 4.451 4.340 0.016 0.000 0.207 326 Q C 0.631 176.979 176.000 0.581 0.000 0.904 326 Q CA 0.784 56.791 55.803 0.341 0.000 0.933 326 Q CB 0.256 29.135 28.738 0.235 0.000 1.077 326 Q HN 0.960 nan 8.270 nan 0.000 0.522 327 S N -2.081 113.870 115.700 0.418 0.000 2.800 327 S HA 0.563 5.043 4.470 0.016 0.000 0.293 327 S C -0.164 174.392 174.600 -0.073 0.000 1.209 327 S CA -0.352 58.032 58.200 0.305 0.000 0.884 327 S CB 0.729 64.149 63.200 0.367 0.000 1.244 327 S HN -0.032 nan 8.310 nan 0.000 0.540 328 A N -0.162 122.580 122.820 -0.130 0.000 2.251 328 A HA 0.501 4.831 4.320 0.016 0.000 0.209 328 A C 0.408 178.081 177.584 0.149 0.000 1.187 328 A CA -0.025 51.914 52.037 -0.164 0.000 0.823 328 A CB -0.842 17.917 19.000 -0.401 0.000 0.846 328 A HN 0.617 nan 8.150 nan 0.000 0.486 329 I N 0.795 121.484 120.570 0.200 0.000 2.359 329 I HA 0.380 4.559 4.170 0.016 0.000 0.294 329 I C -0.749 175.469 176.117 0.169 0.000 0.987 329 I CA -0.368 61.069 61.300 0.228 0.000 1.225 329 I CB 1.622 39.761 38.000 0.233 0.000 1.366 329 I HN 0.066 nan 8.210 nan 0.000 0.466 330 I N 5.851 126.499 120.570 0.130 0.000 2.447 330 I HA 0.508 4.687 4.170 0.016 0.000 0.287 330 I C -0.155 175.984 176.117 0.037 0.000 1.023 330 I CA -0.602 60.750 61.300 0.086 0.000 1.083 330 I CB 1.921 39.935 38.000 0.024 0.000 1.245 330 I HN 0.554 nan 8.210 nan 0.000 0.434 331 A N 6.656 129.501 122.820 0.041 0.000 2.271 331 A HA 0.702 5.032 4.320 0.016 0.000 0.317 331 A C -0.507 177.071 177.584 -0.011 0.000 1.245 331 A CA -0.475 51.580 52.037 0.030 0.000 0.857 331 A CB 0.991 20.027 19.000 0.060 0.000 1.175 331 A HN 0.459 nan 8.150 nan 0.000 0.512 332 V N 4.600 124.500 119.914 -0.022 0.000 2.407 332 V HA 0.258 4.388 4.120 0.016 0.000 0.278 332 V C 0.065 176.199 176.094 0.066 0.000 1.037 332 V CA -0.068 62.221 62.300 -0.018 0.000 0.900 332 V CB 0.973 32.742 31.823 -0.089 0.000 0.983 332 V HN 0.723 nan 8.190 nan 0.000 0.459 333 I N 6.490 127.114 120.570 0.090 0.000 2.331 333 I HA 0.445 4.624 4.170 0.016 0.000 0.292 333 I C -0.366 175.841 176.117 0.149 0.000 0.998 333 I CA -0.123 61.241 61.300 0.107 0.000 1.267 333 I CB 1.066 39.116 38.000 0.082 0.000 1.386 333 I HN 0.375 nan 8.210 nan 0.000 0.476 334 L N 4.788 126.120 121.223 0.183 0.000 2.354 334 L HA 0.430 4.780 4.340 0.016 0.000 0.264 334 L C 0.710 177.750 176.870 0.283 0.000 1.008 334 L CA -0.373 54.590 54.840 0.205 0.000 0.819 334 L CB 2.166 44.340 42.059 0.191 0.000 1.339 334 L HN 0.460 nan 8.230 nan 0.000 0.420 335 T N -1.556 113.135 114.554 0.228 0.000 3.044 335 T HA 0.112 4.472 4.350 0.016 0.000 0.260 335 T C -0.522 174.328 174.700 0.250 0.000 1.019 335 T CA 0.093 62.352 62.100 0.265 0.000 0.921 335 T CB -0.075 68.880 68.868 0.146 0.000 1.053 335 T HN 0.609 nan 8.240 nan 0.000 0.533 336 D N 0.355 120.781 120.400 0.044 0.000 2.629 336 D HA 0.335 4.984 4.640 0.016 0.000 0.250 336 D C 0.995 176.939 176.300 -0.594 0.000 1.126 336 D CA -0.505 53.384 54.000 -0.186 0.000 0.852 336 D CB 1.418 42.168 40.800 -0.083 0.000 1.335 336 D HN -0.013 nan 8.370 nan 0.000 0.518 337 M N 3.614 122.617 119.600 -0.996 0.000 2.086 337 M HA -0.108 4.381 4.480 0.016 0.000 0.261 337 M C 1.615 177.656 176.300 -0.430 0.000 1.067 337 M CA 1.988 56.643 55.300 -1.076 0.000 1.116 337 M CB -0.029 32.121 32.600 -0.749 0.000 1.348 337 M HN 0.555 nan 8.290 nan 0.000 0.407 338 A N -0.173 122.491 122.820 -0.260 0.000 1.908 338 A HA -0.277 4.052 4.320 0.016 0.000 0.218 338 A C 1.971 179.503 177.584 -0.086 0.000 1.181 338 A CA 2.106 54.068 52.037 -0.125 0.000 0.627 338 A CB -0.939 18.013 19.000 -0.081 0.000 0.818 338 A HN 0.735 nan 8.150 nan 0.000 0.445 339 Q N -0.819 118.923 119.800 -0.097 0.000 2.079 339 Q HA -0.058 4.291 4.340 0.016 0.000 0.200 339 Q C 2.213 178.209 176.000 -0.007 0.000 0.974 339 Q CA 1.460 57.242 55.803 -0.035 0.000 0.840 339 Q CB -0.348 28.378 28.738 -0.021 0.000 0.898 339 Q HN 0.625 nan 8.270 nan 0.000 0.430 340 A N 0.158 122.940 122.820 -0.062 0.000 1.902 340 A HA -0.174 4.156 4.320 0.016 0.000 0.217 340 A C 2.180 179.798 177.584 0.056 0.000 1.181 340 A CA 1.817 53.854 52.037 0.001 0.000 0.623 340 A CB -1.093 17.876 19.000 -0.051 0.000 0.818 340 A HN 0.454 nan 8.150 nan 0.000 0.443 341 V N -2.510 117.413 119.914 0.016 0.000 2.379 341 V HA 0.018 4.147 4.120 0.016 0.000 0.245 341 V C 2.519 178.713 176.094 0.167 0.000 1.044 341 V CA 1.768 64.136 62.300 0.115 0.000 1.036 341 V CB -1.412 30.447 31.823 0.060 0.000 0.664 341 V HN 0.516 nan 8.190 nan 0.000 0.453 342 A N 0.622 123.490 122.820 0.080 0.000 1.908 342 A HA -0.129 4.201 4.320 0.016 0.000 0.218 342 A C 2.190 179.807 177.584 0.056 0.000 1.181 342 A CA 2.257 54.329 52.037 0.057 0.000 0.627 342 A CB -0.739 18.277 19.000 0.026 0.000 0.818 342 A HN 0.611 nan 8.150 nan 0.000 0.445 343 L N -1.711 119.561 121.223 0.081 0.000 2.027 343 L HA -0.068 4.281 4.340 0.016 0.000 0.206 343 L C 2.168 179.063 176.870 0.042 0.000 1.074 343 L CA 2.235 57.116 54.840 0.068 0.000 0.745 343 L CB -0.929 41.206 42.059 0.127 0.000 0.898 343 L HN 0.650 nan 8.230 nan 0.000 0.433 344 W N 0.473 121.729 121.300 -0.072 0.000 2.335 344 W HA -0.274 4.395 4.660 0.015 0.000 0.311 344 W C 2.723 179.183 176.519 -0.099 0.000 1.213 344 W CA 2.307 59.588 57.345 -0.108 0.000 1.274 344 W CB -0.411 28.996 29.460 -0.087 0.000 1.148 344 W HN 0.364 nan 8.180 nan 0.000 0.498 345 Q N -0.349 119.403 119.800 -0.080 0.000 2.084 345 Q HA -0.098 4.251 4.340 0.016 0.000 0.202 345 Q C 2.408 178.243 176.000 -0.276 0.000 0.978 345 Q CA 2.106 57.728 55.803 -0.302 0.000 0.844 345 Q CB -0.851 27.874 28.738 -0.023 0.000 0.898 345 Q HN 0.377 nan 8.270 nan 0.000 0.426 346 G N 0.975 109.679 108.800 -0.159 0.000 2.446 346 G HA2 -0.255 3.714 3.960 0.016 0.000 0.217 346 G HA3 -0.255 3.714 3.960 0.016 0.000 0.217 346 G C 1.369 176.144 174.900 -0.209 0.000 1.168 346 G CA 0.870 45.884 45.100 -0.144 0.000 0.771 346 G HN 0.316 nan 8.290 nan 0.000 0.551 347 L N -0.521 120.532 121.223 -0.282 0.000 2.017 347 L HA -0.052 4.297 4.340 0.016 0.000 0.208 347 L C 2.738 179.404 176.870 -0.339 0.000 1.073 347 L CA 0.559 55.188 54.840 -0.352 0.000 0.745 347 L CB -0.451 41.321 42.059 -0.479 0.000 0.894 347 L HN 0.204 nan 8.230 nan 0.000 0.432 348 L N 0.024 120.974 121.223 -0.455 0.000 2.017 348 L HA -0.223 4.127 4.340 0.016 0.000 0.208 348 L C 2.417 179.133 176.870 -0.258 0.000 1.073 348 L CA 1.821 56.411 54.840 -0.417 0.000 0.745 348 L CB -0.420 41.224 42.059 -0.692 0.000 0.894 348 L HN 0.209 nan 8.230 nan 0.000 0.432 349 E N -0.968 119.088 120.200 -0.238 0.000 2.204 349 E HA -0.117 4.242 4.350 0.016 0.000 0.194 349 E C 1.940 178.467 176.600 -0.121 0.000 0.989 349 E CA 0.804 57.111 56.400 -0.154 0.000 0.824 349 E CB -0.194 29.428 29.700 -0.130 0.000 0.756 349 E HN 0.603 nan 8.360 nan 0.000 0.477 350 A N 0.234 122.973 122.820 -0.136 0.000 2.208 350 A HA 0.260 4.589 4.320 0.016 0.000 0.209 350 A C 1.552 179.079 177.584 -0.095 0.000 1.161 350 A CA 0.780 52.753 52.037 -0.106 0.000 0.782 350 A CB -0.009 18.923 19.000 -0.114 0.000 0.816 350 A HN 0.297 nan 8.150 nan 0.000 0.477 351 G N -1.751 106.985 108.800 -0.107 0.000 2.145 351 G HA2 -0.008 3.961 3.960 0.016 0.000 0.176 351 G HA3 -0.008 3.961 3.960 0.016 0.000 0.176 351 G C -0.437 174.423 174.900 -0.068 0.000 1.013 351 G CA 0.109 45.164 45.100 -0.075 0.000 0.689 351 G HN 1.000 nan 8.290 nan 0.000 0.506 352 L N 0.482 121.638 121.223 -0.112 0.000 2.409 352 L HA 0.802 5.151 4.340 0.016 0.000 0.272 352 L C -0.795 176.013 176.870 -0.103 0.000 0.980 352 L CA -1.823 52.957 54.840 -0.099 0.000 0.826 352 L CB 1.476 43.425 42.059 -0.182 0.000 1.268 352 L HN 0.266 nan 8.230 nan 0.000 0.407 353 Y N 6.008 126.248 120.300 -0.100 0.000 2.335 353 Y HA 0.672 5.232 4.550 0.016 0.000 0.339 353 Y C -0.650 175.263 175.900 0.021 0.000 0.987 353 Y CA -0.474 57.587 58.100 -0.064 0.000 1.140 353 Y CB 1.234 39.682 38.460 -0.020 0.000 1.173 353 Y HN 0.520 nan 8.280 nan 0.000 0.486 354 V N 3.147 122.646 119.914 -0.690 0.000 3.074 354 V HA 0.628 4.757 4.120 0.016 0.000 0.314 354 V C -0.828 174.900 176.094 -0.610 0.000 1.117 354 V CA -1.224 60.798 62.300 -0.463 0.000 1.014 354 V CB 1.953 33.730 31.823 -0.077 0.000 1.057 354 V HN 0.793 nan 8.190 nan 0.000 0.438 355 N N 1.571 120.094 118.700 -0.296 0.000 2.493 355 N HA 0.632 5.382 4.740 0.016 0.000 0.275 355 N C -0.069 175.352 175.510 -0.149 0.000 1.186 355 N CA 0.203 53.143 53.050 -0.185 0.000 0.978 355 N CB 1.628 40.076 38.487 -0.064 0.000 1.184 355 N HN 1.133 nan 8.380 nan 0.000 0.487 356 T N -2.772 111.639 114.554 -0.239 0.000 2.916 356 T HA 0.865 5.224 4.350 0.016 0.000 0.292 356 T C -0.818 173.794 174.700 -0.145 0.000 1.055 356 T CA -0.921 61.042 62.100 -0.229 0.000 1.009 356 T CB 1.892 70.482 68.868 -0.463 0.000 1.118 356 T HN 0.499 nan 8.240 nan 0.000 0.497 357 A N 1.482 124.261 122.820 -0.069 0.000 2.498 357 A HA 0.929 5.258 4.320 0.016 0.000 0.298 357 A C -0.532 177.049 177.584 -0.005 0.000 1.075 357 A CA -1.054 50.961 52.037 -0.037 0.000 0.714 357 A CB 1.762 20.751 19.000 -0.017 0.000 1.299 357 A HN 1.010 nan 8.150 nan 0.000 0.407 358 R N 0.613 121.104 120.500 -0.015 0.000 2.739 358 R HA 0.603 4.953 4.340 0.016 0.000 0.271 358 R C -3.102 173.155 176.300 -0.073 0.000 1.010 358 R CA -1.837 54.267 56.100 0.008 0.000 0.897 358 R CB 2.547 32.891 30.300 0.074 0.000 1.236 358 R HN 0.460 nan 8.270 nan 0.000 0.466 359 P HA 0.103 nan 4.420 nan 0.000 0.271 359 P C -2.078 175.202 177.300 -0.033 0.000 1.218 359 P CA -0.798 62.234 63.100 -0.114 0.000 0.780 359 P CB 0.480 32.086 31.700 -0.157 0.000 0.901 360 P HA 0.127 nan 4.420 nan 0.000 0.257 360 P C 0.741 178.005 177.300 -0.060 0.000 1.281 360 P CA 0.239 63.307 63.100 -0.052 0.000 0.826 360 P CB -0.001 31.677 31.700 -0.037 0.000 1.237 361 A N 0.711 123.501 122.820 -0.050 0.000 1.898 361 A HA -0.011 4.319 4.320 0.016 0.000 0.216 361 A C 1.443 178.981 177.584 -0.077 0.000 1.181 361 A CA 1.656 53.663 52.037 -0.051 0.000 0.620 361 A CB -1.340 17.645 19.000 -0.027 0.000 0.819 361 A HN 0.410 nan 8.150 nan 0.000 0.442 362 T N -3.117 111.377 114.554 -0.099 0.000 2.912 362 T HA 0.581 4.941 4.350 0.016 0.000 0.280 362 T C -2.987 171.626 174.700 -0.145 0.000 0.989 362 T CA -2.276 59.747 62.100 -0.127 0.000 0.995 362 T CB 1.187 69.965 68.868 -0.151 0.000 1.077 362 T HN -0.005 nan 8.240 nan 0.000 0.531 363 P HA 0.382 nan 4.420 nan 0.000 0.274 363 P C -0.410 176.788 177.300 -0.171 0.000 1.231 363 P CA -0.470 62.552 63.100 -0.131 0.000 0.790 363 P CB 0.013 31.652 31.700 -0.103 0.000 0.951 364 A N 2.153 124.892 122.820 -0.135 0.000 2.587 364 A HA 0.339 4.668 4.320 0.016 0.000 0.235 364 A C 1.525 179.006 177.584 -0.172 0.000 1.044 364 A CA 0.925 52.877 52.037 -0.142 0.000 0.754 364 A CB -1.632 17.324 19.000 -0.073 0.000 0.968 364 A HN 0.935 nan 8.150 nan 0.000 0.509 365 G N 0.789 109.441 108.800 -0.246 0.000 2.148 365 G HA2 -0.232 3.737 3.960 0.016 0.000 0.254 365 G HA3 -0.232 3.737 3.960 0.016 0.000 0.254 365 G C 0.050 174.769 174.900 -0.301 0.000 0.981 365 G CA 0.711 45.705 45.100 -0.176 0.000 0.670 365 G HN 1.164 nan 8.290 nan 0.000 0.528 366 M N -0.018 119.223 119.600 -0.599 0.000 2.259 366 M HA 0.739 5.228 4.480 0.016 0.000 0.304 366 M C -1.272 174.628 176.300 -0.666 0.000 1.019 366 M CA -0.841 54.211 55.300 -0.414 0.000 0.922 366 M CB 1.038 33.518 32.600 -0.200 0.000 1.600 366 M HN 0.034 nan 8.290 nan 0.000 0.433 367 F N 5.233 125.189 119.950 0.009 0.000 2.518 367 F HA 0.607 5.143 4.527 0.016 0.000 0.323 367 F C -0.876 174.930 175.800 0.010 0.000 1.129 367 F CA -0.721 57.280 58.000 0.002 0.000 0.920 367 F CB 1.336 40.339 39.000 0.005 0.000 1.160 367 F HN 0.321 nan 8.300 nan 0.000 0.440 368 L N 4.212 125.516 121.223 0.135 0.000 2.346 368 L HA 0.606 4.955 4.340 0.016 0.000 0.274 368 L C -0.810 176.101 176.870 0.068 0.000 1.007 368 L CA -0.948 53.943 54.840 0.085 0.000 0.818 368 L CB 2.181 44.265 42.059 0.042 0.000 1.284 368 L HN 0.501 nan 8.230 nan 0.000 0.424 369 L N 3.014 124.283 121.223 0.078 0.000 2.296 369 L HA 0.539 4.888 4.340 0.016 0.000 0.286 369 L C -0.278 176.628 176.870 0.059 0.000 1.023 369 L CA -0.558 54.328 54.840 0.075 0.000 0.812 369 L CB 1.514 43.659 42.059 0.144 0.000 1.223 369 L HN 0.570 nan 8.230 nan 0.000 0.421 370 R N 2.219 122.746 120.500 0.045 0.000 2.310 370 R HA 0.474 4.824 4.340 0.016 0.000 0.324 370 R C -1.161 175.179 176.300 0.067 0.000 0.955 370 R CA -0.527 55.609 56.100 0.060 0.000 0.830 370 R CB 1.600 31.944 30.300 0.074 0.000 1.154 370 R HN 0.588 nan 8.270 nan 0.000 0.458 371 C N 2.046 121.392 119.300 0.077 0.000 2.341 371 C HA 0.527 4.997 4.460 0.016 0.000 0.338 371 C C 0.272 175.343 174.990 0.134 0.000 1.257 371 C CA -0.756 58.315 59.018 0.087 0.000 1.883 371 C CB 0.936 28.701 27.740 0.041 0.000 2.334 371 C HN 0.827 nan 8.230 nan 0.000 0.524 372 S N 3.866 119.660 115.700 0.158 0.000 2.756 372 S HA 0.576 5.055 4.470 0.016 0.000 0.303 372 S C -0.750 173.991 174.600 0.236 0.000 1.135 372 S CA -0.691 57.656 58.200 0.244 0.000 1.066 372 S CB 0.477 63.840 63.200 0.272 0.000 1.008 372 S HN 0.492 nan 8.310 nan 0.000 0.482 373 L N 1.971 123.332 121.223 0.231 0.000 2.464 373 L HA 0.429 4.779 4.340 0.016 0.000 0.264 373 L C 0.594 177.615 176.870 0.251 0.000 1.199 373 L CA -0.360 54.628 54.840 0.247 0.000 0.818 373 L CB 1.011 43.127 42.059 0.096 0.000 1.102 373 L HN 1.003 nan 8.230 nan 0.000 0.473 374 C N 0.981 120.452 119.300 0.285 0.000 2.455 374 C HA 0.651 5.120 4.460 0.016 0.000 0.320 374 C C 1.542 176.560 174.990 0.046 0.000 1.226 374 C CA -0.289 58.740 59.018 0.018 0.000 1.569 374 C CB 1.016 28.560 27.740 -0.328 0.000 2.200 374 C HN 0.988 nan 8.230 nan 0.000 0.491 375 A N 2.604 125.438 122.820 0.024 0.000 2.024 375 A HA -0.099 4.231 4.320 0.016 0.000 0.220 375 A C 1.788 179.451 177.584 0.131 0.000 1.164 375 A CA 1.728 53.816 52.037 0.085 0.000 0.643 375 A CB -0.254 18.779 19.000 0.055 0.000 0.806 375 A HN 0.925 nan 8.150 nan 0.000 0.451 376 E N -0.307 119.905 120.200 0.020 0.000 2.479 376 E HA 0.023 4.382 4.350 0.016 0.000 0.193 376 E C -0.488 176.116 176.600 0.007 0.000 1.049 376 E CA -0.099 56.294 56.400 -0.012 0.000 0.870 376 E CB -0.264 29.406 29.700 -0.049 0.000 0.944 376 E HN 0.801 nan 8.360 nan 0.000 0.492 377 H N 1.319 120.455 119.070 0.109 0.000 3.046 377 H HA 0.018 4.584 4.556 0.017 0.000 0.303 377 H C 0.833 176.275 175.328 0.191 0.000 1.002 377 H CA -0.048 56.067 56.048 0.111 0.000 1.460 377 H CB 0.505 30.321 29.762 0.090 0.000 1.493 377 H HN -0.010 nan 8.280 nan 0.000 0.559 378 S N 2.436 118.291 115.700 0.257 0.000 2.603 378 S HA -0.015 4.465 4.470 0.016 0.000 0.268 378 S C 0.952 175.697 174.600 0.242 0.000 1.317 378 S CA -0.902 57.429 58.200 0.217 0.000 1.012 378 S CB 1.114 64.375 63.200 0.102 0.000 0.926 378 S HN 0.614 nan 8.310 nan 0.000 0.539 379 D N 1.367 121.911 120.400 0.241 0.000 2.133 379 D HA -0.135 4.514 4.640 0.016 0.000 0.195 379 D C 1.687 178.042 176.300 0.092 0.000 0.997 379 D CA 1.791 55.882 54.000 0.152 0.000 0.840 379 D CB -0.326 40.556 40.800 0.137 0.000 0.947 379 D HN 0.734 nan 8.370 nan 0.000 0.452 380 E N 0.572 120.822 120.200 0.083 0.000 2.106 380 E HA -0.103 4.256 4.350 0.016 0.000 0.192 380 E C 2.190 178.822 176.600 0.054 0.000 0.984 380 E CA 0.645 57.080 56.400 0.057 0.000 0.806 380 E CB -0.177 29.551 29.700 0.047 0.000 0.750 380 E HN 0.374 nan 8.360 nan 0.000 0.458 381 Q N -0.069 119.774 119.800 0.072 0.000 2.124 381 Q HA -0.114 4.236 4.340 0.016 0.000 0.202 381 Q C 2.176 178.187 176.000 0.018 0.000 0.977 381 Q CA 1.348 57.188 55.803 0.062 0.000 0.850 381 Q CB -0.007 28.806 28.738 0.124 0.000 0.901 381 Q HN 0.171 nan 8.270 nan 0.000 0.429 382 V N 1.346 121.269 119.914 0.015 0.000 2.407 382 V HA -0.230 3.900 4.120 0.016 0.000 0.248 382 V C 2.066 178.164 176.094 0.006 0.000 1.055 382 V CA 1.617 63.903 62.300 -0.022 0.000 1.049 382 V CB -0.471 31.341 31.823 -0.018 0.000 0.662 382 V HN 0.315 nan 8.190 nan 0.000 0.455 383 E N 0.047 120.261 120.200 0.024 0.000 2.077 383 E HA -0.227 4.132 4.350 0.016 0.000 0.193 383 E C 2.262 178.883 176.600 0.036 0.000 0.989 383 E CA 1.208 57.626 56.400 0.031 0.000 0.800 383 E CB -0.303 29.416 29.700 0.032 0.000 0.746 383 E HN 0.688 nan 8.360 nan 0.000 0.452 384 Q N 0.273 120.091 119.800 0.031 0.000 2.050 384 Q HA -0.106 4.244 4.340 0.016 0.000 0.202 384 Q C 2.449 178.473 176.000 0.039 0.000 0.980 384 Q CA 1.057 56.878 55.803 0.029 0.000 0.840 384 Q CB -0.197 28.555 28.738 0.022 0.000 0.898 384 Q HN 0.275 nan 8.270 nan 0.000 0.424 385 I N 0.637 121.230 120.570 0.039 0.000 2.118 385 I HA -0.344 3.835 4.170 0.016 0.000 0.241 385 I C 2.210 178.440 176.117 0.188 0.000 1.070 385 I CA 1.263 62.614 61.300 0.084 0.000 1.327 385 I CB -0.278 37.751 38.000 0.047 0.000 1.034 385 I HN 0.221 nan 8.210 nan 0.000 0.405 386 L N 0.215 121.516 121.223 0.130 0.000 2.079 386 L HA -0.173 4.177 4.340 0.016 0.000 0.210 386 L C 2.638 179.603 176.870 0.160 0.000 1.081 386 L CA 1.604 56.530 54.840 0.143 0.000 0.752 386 L CB -1.081 41.018 42.059 0.067 0.000 0.896 386 L HN 0.351 nan 8.230 nan 0.000 0.433 387 G N -0.637 108.224 108.800 0.102 0.000 2.422 387 G HA2 -0.251 3.719 3.960 0.016 0.000 0.218 387 G HA3 -0.251 3.719 3.960 0.016 0.000 0.218 387 G C 1.624 176.569 174.900 0.075 0.000 1.146 387 G CA 0.634 45.780 45.100 0.078 0.000 0.769 387 G HN 0.204 nan 8.290 nan 0.000 0.547 388 M N -0.664 118.972 119.600 0.059 0.000 2.099 388 M HA 0.141 4.630 4.480 0.016 0.000 0.262 388 M C 2.302 178.592 176.300 -0.015 0.000 1.067 388 M CA 1.024 56.315 55.300 -0.014 0.000 1.124 388 M CB -0.315 32.233 32.600 -0.086 0.000 1.353 388 M HN 0.207 nan 8.290 nan 0.000 0.410 389 F N 0.661 120.621 119.950 0.017 0.000 2.126 389 F HA -0.262 4.274 4.527 0.015 0.000 0.299 389 F C 2.562 178.477 175.800 0.191 0.000 1.096 389 F CA 1.818 59.860 58.000 0.070 0.000 1.255 389 F CB -0.303 38.692 39.000 -0.008 0.000 0.997 389 F HN 0.248 nan 8.300 nan 0.000 0.479 390 E N -0.642 119.746 120.200 0.313 0.000 2.047 390 E HA -0.214 4.145 4.350 0.016 0.000 0.191 390 E C 2.430 179.101 176.600 0.119 0.000 0.987 390 E CA 1.283 57.804 56.400 0.203 0.000 0.799 390 E CB -0.213 29.566 29.700 0.132 0.000 0.752 390 E HN 0.251 nan 8.360 nan 0.000 0.449 391 S N -0.278 115.470 115.700 0.080 0.000 2.343 391 S HA -0.174 4.305 4.470 0.016 0.000 0.219 391 S C 2.040 176.658 174.600 0.030 0.000 1.033 391 S CA 1.444 59.666 58.200 0.037 0.000 1.014 391 S CB -0.337 62.870 63.200 0.012 0.000 0.915 391 S HN 0.426 nan 8.310 nan 0.000 0.435 392 A N 0.738 123.570 122.820 0.019 0.000 1.933 392 A HA 0.099 4.429 4.320 0.016 0.000 0.218 392 A C 2.329 179.950 177.584 0.063 0.000 1.175 392 A CA 1.870 53.908 52.037 0.003 0.000 0.628 392 A CB -1.584 17.373 19.000 -0.072 0.000 0.814 392 A HN 0.636 nan 8.150 nan 0.000 0.444 393 G N -0.634 108.256 108.800 0.151 0.000 2.422 393 G HA2 -0.228 3.741 3.960 0.016 0.000 0.218 393 G HA3 -0.228 3.741 3.960 0.016 0.000 0.218 393 G C 1.793 176.714 174.900 0.035 0.000 1.146 393 G CA 0.917 46.113 45.100 0.160 0.000 0.769 393 G HN 0.568 nan 8.290 nan 0.000 0.547 394 R N 0.298 120.812 120.500 0.024 0.000 2.073 394 R HA 0.128 4.477 4.340 0.016 0.000 0.229 394 R C 3.026 179.328 176.300 0.002 0.000 1.120 394 R CA 0.932 57.032 56.100 -0.001 0.000 0.967 394 R CB -0.324 29.977 30.300 0.002 0.000 0.862 394 R HN 0.330 nan 8.270 nan 0.000 0.436 395 A N 0.757 123.582 122.820 0.008 0.000 1.978 395 A HA -0.151 4.178 4.320 0.016 0.000 0.220 395 A C 2.022 179.609 177.584 0.004 0.000 1.170 395 A CA 1.996 54.034 52.037 0.003 0.000 0.636 395 A CB -0.550 18.449 19.000 -0.002 0.000 0.810 395 A HN 0.485 nan 8.150 nan 0.000 0.448 396 T N -5.055 109.507 114.554 0.014 0.000 3.069 396 T HA 0.425 4.784 4.350 0.016 0.000 0.252 396 T C 1.300 176.007 174.700 0.011 0.000 1.053 396 T CA 0.995 63.105 62.100 0.017 0.000 0.964 396 T CB 0.192 69.081 68.868 0.035 0.000 1.005 396 T HN 1.660 nan 8.240 nan 0.000 0.532 397 G N 0.895 109.696 108.800 0.001 0.000 2.153 397 G HA2 -0.293 3.677 3.960 0.016 0.000 0.252 397 G HA3 -0.293 3.677 3.960 0.016 0.000 0.252 397 G C 0.787 175.676 174.900 -0.019 0.000 0.994 397 G CA 0.271 45.365 45.100 -0.011 0.000 0.698 397 G HN 0.546 nan 8.290 nan 0.000 0.521 398 V N 0.342 120.246 119.914 -0.017 0.000 2.591 398 V HA 0.201 4.331 4.120 0.016 0.000 0.249 398 V C 1.557 177.561 176.094 -0.150 0.000 1.053 398 V CA 2.000 64.278 62.300 -0.036 0.000 1.068 398 V CB -0.433 31.419 31.823 0.048 0.000 0.689 398 V HN 0.782 nan 8.190 nan 0.000 0.462 399 I N -3.257 117.201 120.570 -0.186 0.000 2.934 399 I HA 0.648 4.828 4.170 0.016 0.000 0.306 399 I C -2.785 173.264 176.117 -0.114 0.000 1.110 399 I CA -2.572 58.596 61.300 -0.219 0.000 1.019 399 I CB 1.636 39.409 38.000 -0.378 0.000 1.227 399 I HN -0.139 nan 8.210 nan 0.000 0.434 400 P HA 0.000 nan 4.420 nan 0.000 0.216 400 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 400 P CB 0.000 31.675 31.700 -0.041 0.000 0.726