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 2wb4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SARILVVDDI EANVRLLEAK LTAEYYEVST AMDGPTALAM AARDLPDIIL DATA SEQUENCE LDVMMPGMDG FTVCRKLKDD PTTRHIPVVL ITALDGRGDR IQGLESGASD DATA SEQUENCE FLTKPIDDVM LFARVRSLTR FKLVIDELRQ REASGRRMGV IAGAAARLDG DATA SEQUENCE LGGRVLIVDD NERQAQRVAA ELGVEHRPVI ESDPEKAKIS AGGPVDLVIV DATA SEQUENCE NAAAKNFDGL RFTAALRSEE RTRQLPVLAM VDPDDRGRMV KALEIGVNDI DATA SEQUENCE LSRPIDPQEL SARVKTQIQR KRYTDYLRNN LDHSLELAVT DQLTGLHNRR DATA SEQUENCE YMTGQLDSLV KRATLGGDPV SALLIDIDFF KKINDTFGHD IGDEVLREFA DATA SEQUENCE LRLASNVRAI DLPCRYGGEE FVVIMPDTAL ADALRIAERI RMHVSGSPFT DATA SEQUENCE VAHGREMLNV TISIGVSATA GEGDTPEALL KRADEGVYQA KASGRNAVVG DATA SEQUENCE KAAHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.684 174.600 0.141 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 3 A N 1.287 124.288 122.820 0.301 0.000 2.549 3 A HA 0.841 5.163 4.320 0.003 0.000 0.297 3 A C -0.981 176.753 177.584 0.251 0.000 1.061 3 A CA -0.813 51.401 52.037 0.295 0.000 0.690 3 A CB 1.351 20.553 19.000 0.336 0.000 1.287 3 A HN 0.296 nan 8.150 nan 0.000 0.402 4 R N 0.908 121.491 120.500 0.139 0.000 2.229 4 R HA 0.607 4.949 4.340 0.003 0.000 0.328 4 R C -1.056 175.278 176.300 0.056 0.000 1.009 4 R CA 0.019 56.179 56.100 0.099 0.000 0.864 4 R CB 0.877 31.221 30.300 0.072 0.000 1.085 4 R HN 0.633 nan 8.270 nan 0.000 0.453 5 I N 4.022 124.617 120.570 0.041 0.000 2.509 5 I HA 0.267 4.439 4.170 0.003 0.000 0.293 5 I C -0.970 175.144 176.117 -0.005 0.000 1.020 5 I CA -1.170 60.123 61.300 -0.011 0.000 1.088 5 I CB 1.971 39.932 38.000 -0.065 0.000 1.267 5 I HN 0.299 nan 8.210 nan 0.000 0.430 6 L N 7.954 129.165 121.223 -0.020 0.000 2.280 6 L HA 0.544 4.886 4.340 0.003 0.000 0.287 6 L C -0.801 176.050 176.870 -0.031 0.000 1.023 6 L CA -0.303 54.526 54.840 -0.018 0.000 0.819 6 L CB 1.457 43.506 42.059 -0.016 0.000 1.212 6 L HN 0.300 nan 8.230 nan 0.000 0.420 7 V N 5.938 125.835 119.914 -0.028 0.000 2.427 7 V HA 0.604 4.726 4.120 0.003 0.000 0.286 7 V C -0.436 175.635 176.094 -0.038 0.000 1.034 7 V CA -0.545 61.732 62.300 -0.039 0.000 0.893 7 V CB 1.794 33.596 31.823 -0.034 0.000 0.982 7 V HN 0.539 nan 8.190 nan 0.000 0.452 8 V N 4.205 124.089 119.914 -0.049 0.000 2.577 8 V HA 0.672 4.794 4.120 0.003 0.000 0.303 8 V C -0.777 175.280 176.094 -0.060 0.000 1.042 8 V CA -0.443 61.828 62.300 -0.048 0.000 0.872 8 V CB 1.852 33.646 31.823 -0.049 0.000 0.998 8 V HN 0.968 nan 8.190 nan 0.000 0.423 9 D N 2.418 122.786 120.400 -0.054 0.000 2.745 9 D HA 0.114 4.756 4.640 0.003 0.000 0.221 9 D C -0.337 175.934 176.300 -0.048 0.000 1.237 9 D CA -0.224 53.741 54.000 -0.059 0.000 0.781 9 D CB 2.714 43.477 40.800 -0.061 0.000 1.575 9 D HN 0.662 nan 8.370 nan 0.000 0.482 10 D N 1.814 122.185 120.400 -0.049 0.000 2.323 10 D HA 0.012 4.654 4.640 0.003 0.000 0.209 10 D C 0.883 177.163 176.300 -0.034 0.000 0.973 10 D CA 0.343 54.319 54.000 -0.039 0.000 0.874 10 D CB 0.662 41.439 40.800 -0.039 0.000 0.930 10 D HN 0.342 nan 8.370 nan 0.000 0.521 11 I N 1.404 121.952 120.570 -0.036 0.000 2.321 11 I HA 0.083 4.255 4.170 0.003 0.000 0.291 11 I C 1.579 177.679 176.117 -0.029 0.000 0.998 11 I CA -0.526 60.756 61.300 -0.031 0.000 1.227 11 I CB 2.044 40.024 38.000 -0.032 0.000 1.368 11 I HN -0.155 nan 8.210 nan 0.000 0.466 12 E N 5.296 125.482 120.200 -0.023 0.000 2.110 12 E HA -0.233 4.119 4.350 0.003 0.000 0.193 12 E C 2.083 178.671 176.600 -0.020 0.000 0.988 12 E CA 1.480 57.868 56.400 -0.020 0.000 0.804 12 E CB 0.226 29.916 29.700 -0.016 0.000 0.745 12 E HN 0.862 nan 8.360 nan 0.000 0.458 13 A N 1.420 124.227 122.820 -0.020 0.000 1.917 13 A HA -0.251 4.071 4.320 0.003 0.000 0.219 13 A C 1.963 179.533 177.584 -0.024 0.000 1.182 13 A CA 1.767 53.793 52.037 -0.020 0.000 0.633 13 A CB -0.637 18.352 19.000 -0.019 0.000 0.819 13 A HN 0.285 nan 8.150 nan 0.000 0.448 14 N N -0.019 118.663 118.700 -0.030 0.000 2.142 14 N HA -0.106 4.636 4.740 0.003 0.000 0.186 14 N C 1.788 177.277 175.510 -0.036 0.000 1.023 14 N CA 1.584 54.612 53.050 -0.037 0.000 0.852 14 N CB -0.544 37.915 38.487 -0.046 0.000 0.998 14 N HN 0.273 nan 8.380 nan 0.000 0.424 15 V N 1.655 121.550 119.914 -0.032 0.000 2.261 15 V HA -0.205 3.917 4.120 0.003 0.000 0.246 15 V C 2.605 178.687 176.094 -0.020 0.000 1.047 15 V CA 1.568 63.851 62.300 -0.028 0.000 1.015 15 V CB -0.484 31.324 31.823 -0.025 0.000 0.642 15 V HN 0.294 nan 8.190 nan 0.000 0.446 16 R N -0.387 120.103 120.500 -0.017 0.000 2.096 16 R HA -0.238 4.104 4.340 0.003 0.000 0.240 16 R C 2.302 178.596 176.300 -0.009 0.000 1.139 16 R CA 2.225 58.318 56.100 -0.011 0.000 0.952 16 R CB -0.496 29.797 30.300 -0.011 0.000 0.854 16 R HN 0.413 nan 8.270 nan 0.000 0.436 17 L N 0.898 122.114 121.223 -0.013 0.000 1.989 17 L HA -0.165 4.177 4.340 0.003 0.000 0.211 17 L C 2.163 179.029 176.870 -0.006 0.000 1.071 17 L CA 1.642 56.476 54.840 -0.010 0.000 0.749 17 L CB -0.860 41.189 42.059 -0.017 0.000 0.890 17 L HN 0.336 nan 8.230 nan 0.000 0.431 18 L N -0.086 121.127 121.223 -0.017 0.000 2.017 18 L HA -0.215 4.127 4.340 0.003 0.000 0.208 18 L C 2.547 179.422 176.870 0.008 0.000 1.073 18 L CA 2.219 57.048 54.840 -0.019 0.000 0.745 18 L CB -0.939 41.095 42.059 -0.041 0.000 0.894 18 L HN 0.594 nan 8.230 nan 0.000 0.432 19 E N -0.455 119.748 120.200 0.005 0.000 2.070 19 E HA -0.305 4.047 4.350 0.003 0.000 0.197 19 E C 2.059 178.675 176.600 0.027 0.000 1.004 19 E CA 1.540 57.950 56.400 0.017 0.000 0.805 19 E CB -0.267 29.436 29.700 0.005 0.000 0.744 19 E HN 0.602 nan 8.360 nan 0.000 0.451 20 A N 1.166 123.996 122.820 0.017 0.000 1.883 20 A HA -0.247 4.075 4.320 0.003 0.000 0.217 20 A C 2.103 179.711 177.584 0.039 0.000 1.186 20 A CA 2.036 54.081 52.037 0.013 0.000 0.624 20 A CB -0.505 18.499 19.000 0.007 0.000 0.822 20 A HN 0.227 nan 8.150 nan 0.000 0.444 21 K N -0.592 119.853 120.400 0.075 0.000 2.057 21 K HA -0.042 4.280 4.320 0.003 0.000 0.207 21 K C 1.907 178.652 176.600 0.242 0.000 1.049 21 K CA 1.409 57.794 56.287 0.164 0.000 0.931 21 K CB -0.347 32.261 32.500 0.180 0.000 0.714 21 K HN 0.472 nan 8.250 nan 0.000 0.440 22 L N 0.610 121.960 121.223 0.212 0.000 2.072 22 L HA -0.144 4.198 4.340 0.003 0.000 0.205 22 L C 2.663 179.661 176.870 0.214 0.000 1.079 22 L CA 1.512 56.529 54.840 0.295 0.000 0.752 22 L CB -0.821 41.353 42.059 0.191 0.000 0.906 22 L HN 0.374 nan 8.230 nan 0.000 0.436 23 T N -2.686 111.913 114.554 0.076 0.000 2.915 23 T HA -0.074 4.278 4.350 0.003 0.000 0.269 23 T C 1.867 176.439 174.700 -0.214 0.000 1.071 23 T CA 0.827 62.904 62.100 -0.037 0.000 1.132 23 T CB -0.299 68.543 68.868 -0.043 0.000 0.878 23 T HN 0.291 nan 8.240 nan 0.000 0.479 24 A N 1.721 124.447 122.820 -0.157 0.000 2.015 24 A HA -0.007 4.315 4.320 0.003 0.000 0.219 24 A C 2.136 179.508 177.584 -0.355 0.000 1.163 24 A CA 0.894 52.776 52.037 -0.259 0.000 0.646 24 A CB -0.248 18.689 19.000 -0.105 0.000 0.806 24 A HN 0.471 nan 8.150 nan 0.000 0.448 25 E N -1.648 118.420 120.200 -0.220 0.000 2.444 25 E HA 0.181 4.533 4.350 0.003 0.000 0.191 25 E C -0.895 175.609 176.600 -0.161 0.000 1.041 25 E CA -0.313 55.978 56.400 -0.181 0.000 0.883 25 E CB -0.164 29.349 29.700 -0.312 0.000 1.024 25 E HN 0.625 nan 8.360 nan 0.000 0.470 26 Y N -2.114 118.052 120.300 -0.223 0.000 4.716 26 Y HA -0.274 4.278 4.550 0.003 0.000 0.245 26 Y C -0.323 175.367 175.900 -0.351 0.000 1.061 26 Y CA 0.013 57.957 58.100 -0.260 0.000 2.094 26 Y CB -2.909 35.392 38.460 -0.265 0.000 1.598 26 Y HN 0.130 nan 8.280 nan 0.000 0.687 27 Y N 0.688 121.026 120.300 0.064 0.000 2.301 27 Y HA 0.337 4.888 4.550 0.003 0.000 0.325 27 Y C 0.920 176.843 175.900 0.038 0.000 1.203 27 Y CA -1.160 56.975 58.100 0.059 0.000 1.255 27 Y CB 0.593 39.090 38.460 0.062 0.000 1.232 27 Y HN 0.127 nan 8.280 nan 0.000 0.501 28 E N 2.354 122.674 120.200 0.201 0.000 2.052 28 E HA 0.370 4.722 4.350 0.003 0.000 0.283 28 E C -1.506 175.159 176.600 0.108 0.000 1.071 28 E CA -0.310 56.161 56.400 0.119 0.000 0.851 28 E CB 0.396 30.151 29.700 0.090 0.000 1.066 28 E HN 0.428 nan 8.360 nan 0.000 0.396 29 V N 4.171 124.134 119.914 0.081 0.000 2.472 29 V HA 0.345 4.467 4.120 0.003 0.000 0.290 29 V C 0.019 176.133 176.094 0.034 0.000 1.037 29 V CA -0.595 61.740 62.300 0.057 0.000 0.908 29 V CB 1.501 33.356 31.823 0.053 0.000 0.985 29 V HN 0.753 nan 8.190 nan 0.000 0.454 30 S N 2.332 118.046 115.700 0.023 0.000 2.600 30 S HA 0.927 5.399 4.470 0.003 0.000 0.300 30 S C -0.324 174.278 174.600 0.003 0.000 1.087 30 S CA -0.570 57.638 58.200 0.013 0.000 0.965 30 S CB 2.210 65.418 63.200 0.014 0.000 1.089 30 S HN 0.994 nan 8.310 nan 0.000 0.496 31 T N -2.400 112.153 114.554 -0.001 0.000 2.883 31 T HA 0.875 5.227 4.350 0.003 0.000 0.296 31 T C -0.909 173.785 174.700 -0.010 0.000 1.117 31 T CA -0.729 61.366 62.100 -0.009 0.000 1.006 31 T CB 1.451 70.313 68.868 -0.009 0.000 1.191 31 T HN 1.724 nan 8.240 nan 0.000 0.508 32 A N 1.988 124.798 122.820 -0.016 0.000 2.517 32 A HA 0.643 4.965 4.320 0.003 0.000 0.297 32 A C 0.177 177.748 177.584 -0.022 0.000 1.050 32 A CA -0.799 51.228 52.037 -0.016 0.000 0.694 32 A CB 1.630 20.620 19.000 -0.017 0.000 1.277 32 A HN 0.736 nan 8.150 nan 0.000 0.400 33 M N 1.164 120.753 119.600 -0.020 0.000 2.428 33 M HA 0.196 4.678 4.480 0.003 0.000 0.239 33 M C -0.074 176.211 176.300 -0.025 0.000 1.121 33 M CA 0.528 55.815 55.300 -0.023 0.000 1.019 33 M CB -0.974 31.614 32.600 -0.018 0.000 1.485 33 M HN 0.908 nan 8.290 nan 0.000 0.484 34 D N -2.421 117.965 120.400 -0.023 0.000 2.768 34 D HA 0.405 5.047 4.640 0.003 0.000 0.327 34 D C 0.825 177.111 176.300 -0.023 0.000 1.302 34 D CA -0.172 53.813 54.000 -0.025 0.000 0.897 34 D CB -0.143 40.646 40.800 -0.019 0.000 1.420 34 D HN -0.075 nan 8.370 nan 0.000 0.494 35 G N -0.567 108.220 108.800 -0.021 0.000 2.454 35 G HA2 0.012 3.974 3.960 0.003 0.000 0.214 35 G HA3 0.012 3.974 3.960 0.003 0.000 0.214 35 G C -1.026 173.867 174.900 -0.010 0.000 1.217 35 G CA 0.887 45.977 45.100 -0.018 0.000 0.799 35 G HN 0.468 nan 8.290 nan 0.000 0.538 36 P HA -0.109 nan 4.420 nan 0.000 0.215 36 P C 2.080 179.378 177.300 -0.003 0.000 1.163 36 P CA 2.179 65.277 63.100 -0.003 0.000 0.894 36 P CB -0.371 31.328 31.700 -0.002 0.000 0.791 37 T N -0.651 113.900 114.554 -0.005 0.000 2.720 37 T HA -0.183 4.168 4.350 0.003 0.000 0.268 37 T C 1.890 176.587 174.700 -0.005 0.000 1.037 37 T CA 1.758 63.855 62.100 -0.005 0.000 1.144 37 T CB -1.004 67.859 68.868 -0.007 0.000 0.864 37 T HN 0.092 nan 8.240 nan 0.000 0.444 38 A N 1.219 124.034 122.820 -0.009 0.000 1.873 38 A HA 0.042 4.364 4.320 0.003 0.000 0.215 38 A C 2.336 179.917 177.584 -0.006 0.000 1.186 38 A CA 1.102 53.132 52.037 -0.011 0.000 0.616 38 A CB -0.846 18.143 19.000 -0.018 0.000 0.823 38 A HN 0.460 nan 8.150 nan 0.000 0.442 39 L N -0.692 120.528 121.223 -0.004 0.000 2.012 39 L HA -0.256 4.086 4.340 0.003 0.000 0.210 39 L C 3.161 180.034 176.870 0.005 0.000 1.073 39 L CA 1.264 56.105 54.840 0.001 0.000 0.748 39 L CB -0.717 41.344 42.059 0.003 0.000 0.891 39 L HN 0.462 nan 8.230 nan 0.000 0.431 40 A N -0.035 122.788 122.820 0.005 0.000 1.873 40 A HA -0.281 4.041 4.320 0.003 0.000 0.218 40 A C 2.307 179.897 177.584 0.009 0.000 1.193 40 A CA 2.174 54.215 52.037 0.008 0.000 0.629 40 A CB -0.615 18.389 19.000 0.006 0.000 0.826 40 A HN 0.358 nan 8.150 nan 0.000 0.447 41 M N -0.698 118.906 119.600 0.006 0.000 2.108 41 M HA -0.205 4.277 4.480 0.003 0.000 0.261 41 M C 2.539 178.847 176.300 0.012 0.000 1.066 41 M CA 1.565 56.870 55.300 0.008 0.000 1.107 41 M CB -0.509 32.094 32.600 0.004 0.000 1.356 41 M HN 0.530 nan 8.290 nan 0.000 0.406 42 A N 0.372 123.197 122.820 0.008 0.000 1.873 42 A HA -0.038 4.284 4.320 0.003 0.000 0.215 42 A C 2.397 179.995 177.584 0.025 0.000 1.186 42 A CA 1.866 53.909 52.037 0.010 0.000 0.616 42 A CB -1.032 17.968 19.000 -0.001 0.000 0.823 42 A HN 0.489 nan 8.150 nan 0.000 0.442 43 A N -0.264 122.571 122.820 0.024 0.000 1.892 43 A HA -0.246 4.076 4.320 0.003 0.000 0.218 43 A C 2.289 179.895 177.584 0.036 0.000 1.188 43 A CA 2.099 54.156 52.037 0.033 0.000 0.631 43 A CB -0.507 18.508 19.000 0.025 0.000 0.822 43 A HN 0.579 nan 8.150 nan 0.000 0.447 44 R N -1.219 119.299 120.500 0.029 0.000 2.075 44 R HA -0.095 4.247 4.340 0.003 0.000 0.226 44 R C 0.731 177.051 176.300 0.033 0.000 1.114 44 R CA 1.675 57.792 56.100 0.028 0.000 0.972 44 R CB -0.065 30.248 30.300 0.021 0.000 0.869 44 R HN 0.405 nan 8.270 nan 0.000 0.437 45 D N -0.242 120.178 120.400 0.034 0.000 2.417 45 D HA 0.138 4.780 4.640 0.003 0.000 0.207 45 D C 0.096 176.425 176.300 0.049 0.000 1.075 45 D CA 0.073 54.094 54.000 0.036 0.000 0.851 45 D CB 0.454 41.271 40.800 0.029 0.000 0.976 45 D HN 0.141 nan 8.370 nan 0.000 0.505 46 L N 1.359 122.617 121.223 0.057 0.000 3.746 46 L HA -0.152 4.190 4.340 0.003 0.000 0.542 46 L C -2.110 174.797 176.870 0.062 0.000 1.268 46 L CA -0.450 54.440 54.840 0.083 0.000 0.818 46 L CB -1.385 40.751 42.059 0.128 0.000 1.472 46 L HN 0.052 nan 8.230 nan 0.000 0.843 47 P HA 0.002 nan 4.420 nan 0.000 0.269 47 P C 0.536 177.838 177.300 0.004 0.000 1.215 47 P CA -0.076 63.035 63.100 0.018 0.000 0.780 47 P CB 0.797 32.496 31.700 -0.001 0.000 0.898 48 D N 0.529 120.943 120.400 0.022 0.000 2.149 48 D HA 0.023 4.665 4.640 0.003 0.000 0.201 48 D C 0.788 177.077 176.300 -0.017 0.000 0.972 48 D CA 1.473 55.486 54.000 0.022 0.000 0.835 48 D CB 0.314 41.147 40.800 0.055 0.000 0.966 48 D HN 0.366 nan 8.370 nan 0.000 0.476 49 I N 0.414 120.966 120.570 -0.030 0.000 2.722 49 I HA 0.298 4.470 4.170 0.003 0.000 0.295 49 I C -0.896 175.190 176.117 -0.052 0.000 1.161 49 I CA -0.683 60.589 61.300 -0.048 0.000 1.032 49 I CB 3.077 41.041 38.000 -0.060 0.000 1.244 49 I HN -0.310 nan 8.210 nan 0.000 0.421 50 I N 5.909 126.446 120.570 -0.055 0.000 2.406 50 I HA 0.435 4.607 4.170 0.003 0.000 0.290 50 I C -0.877 175.206 176.117 -0.057 0.000 0.999 50 I CA -0.552 60.717 61.300 -0.052 0.000 1.124 50 I CB 1.736 39.708 38.000 -0.048 0.000 1.289 50 I HN 0.231 nan 8.210 nan 0.000 0.441 51 L N 6.947 128.131 121.223 -0.064 0.000 2.296 51 L HA 0.575 4.917 4.340 0.003 0.000 0.286 51 L C -1.009 175.814 176.870 -0.078 0.000 1.023 51 L CA -0.710 54.084 54.840 -0.078 0.000 0.812 51 L CB 1.846 43.853 42.059 -0.086 0.000 1.223 51 L HN 0.397 nan 8.230 nan 0.000 0.421 52 L N 3.168 124.336 121.223 -0.093 0.000 2.441 52 L HA 0.458 4.800 4.340 0.003 0.000 0.270 52 L C -0.483 176.307 176.870 -0.134 0.000 0.973 52 L CA -0.211 54.572 54.840 -0.096 0.000 0.842 52 L CB 1.597 43.611 42.059 -0.075 0.000 1.239 52 L HN 0.432 nan 8.230 nan 0.000 0.406 53 D N 2.522 122.844 120.400 -0.130 0.000 2.362 53 D HA 0.144 4.786 4.640 0.003 0.000 0.238 53 D C 0.673 176.854 176.300 -0.198 0.000 1.212 53 D CA 0.202 54.108 54.000 -0.156 0.000 0.902 53 D CB 1.430 42.157 40.800 -0.121 0.000 1.180 53 D HN 0.346 nan 8.370 nan 0.000 0.445 54 V N 1.235 121.000 119.914 -0.248 0.000 2.690 54 V HA 0.097 4.219 4.120 0.003 0.000 0.240 54 V C 0.928 176.847 176.094 -0.292 0.000 1.078 54 V CA 0.621 62.698 62.300 -0.372 0.000 1.102 54 V CB -0.152 31.370 31.823 -0.501 0.000 0.800 54 V HN 0.539 nan 8.190 nan 0.000 0.479 55 M N 1.513 120.996 119.600 -0.195 0.000 2.105 55 M HA 0.521 5.003 4.480 0.003 0.000 0.350 55 M C -0.865 175.377 176.300 -0.095 0.000 1.308 55 M CA 1.009 56.233 55.300 -0.127 0.000 1.108 55 M CB 0.694 33.243 32.600 -0.085 0.000 1.622 55 M HN 0.222 nan 8.290 nan 0.000 0.468 56 M N 4.586 124.139 119.600 -0.079 0.000 2.413 56 M HA 0.445 4.927 4.480 0.003 0.000 0.287 56 M C -2.499 173.777 176.300 -0.041 0.000 1.186 56 M CA -1.720 53.545 55.300 -0.059 0.000 0.927 56 M CB 2.544 35.105 32.600 -0.063 0.000 1.715 56 M HN 0.349 nan 8.290 nan 0.000 0.478 57 P HA 0.247 nan 4.420 nan 0.000 0.269 57 P C 0.525 177.815 177.300 -0.017 0.000 1.209 57 P CA 0.782 63.870 63.100 -0.020 0.000 0.776 57 P CB 0.544 32.234 31.700 -0.017 0.000 0.876 58 G N 2.088 110.881 108.800 -0.010 0.000 2.531 58 G HA2 -0.314 3.648 3.960 0.003 0.000 0.274 58 G HA3 -0.314 3.648 3.960 0.003 0.000 0.274 58 G C -0.001 174.896 174.900 -0.006 0.000 1.159 58 G CA 0.154 45.251 45.100 -0.006 0.000 0.969 58 G HN 0.754 nan 8.290 nan 0.000 0.554 59 M N 2.678 122.275 119.600 -0.005 0.000 2.303 59 M HA 0.365 4.847 4.480 0.003 0.000 0.350 59 M C 0.705 176.995 176.300 -0.017 0.000 1.518 59 M CA 0.469 55.768 55.300 -0.002 0.000 1.070 59 M CB -0.051 32.549 32.600 -0.001 0.000 1.910 59 M HN 0.790 nan 8.290 nan 0.000 0.458 60 D N 3.564 123.955 120.400 -0.016 0.000 2.432 60 D HA 0.333 4.975 4.640 0.003 0.000 0.258 60 D C 1.081 177.333 176.300 -0.080 0.000 1.146 60 D CA -0.256 53.706 54.000 -0.063 0.000 1.015 60 D CB 0.478 41.232 40.800 -0.076 0.000 1.107 60 D HN 0.617 nan 8.370 nan 0.000 0.529 61 G N -0.799 107.889 108.800 -0.188 0.000 2.432 61 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 61 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 61 G C 1.094 175.955 174.900 -0.065 0.000 1.135 61 G CA 0.322 45.316 45.100 -0.176 0.000 0.767 61 G HN 0.391 nan 8.290 nan 0.000 0.550 62 F N 1.595 121.559 119.950 0.022 0.000 2.186 62 F HA 0.004 4.533 4.527 0.003 0.000 0.299 62 F C 2.987 178.795 175.800 0.013 0.000 1.090 62 F CA 1.367 59.383 58.000 0.027 0.000 1.307 62 F CB -1.054 37.965 39.000 0.032 0.000 1.019 62 F HN 0.038 nan 8.300 nan 0.000 0.489 63 T N -0.374 114.296 114.554 0.193 0.000 2.812 63 T HA -0.090 4.262 4.350 0.003 0.000 0.264 63 T C 2.363 177.102 174.700 0.065 0.000 1.042 63 T CA 1.137 63.300 62.100 0.104 0.000 1.140 63 T CB -0.592 68.319 68.868 0.071 0.000 0.870 63 T HN 0.014 nan 8.240 nan 0.000 0.445 64 V N 1.001 120.941 119.914 0.045 0.000 2.287 64 V HA -0.231 3.891 4.120 0.003 0.000 0.248 64 V C 2.826 178.938 176.094 0.031 0.000 1.053 64 V CA 1.748 64.061 62.300 0.022 0.000 1.027 64 V CB -0.719 31.103 31.823 -0.003 0.000 0.646 64 V HN 0.691 nan 8.190 nan 0.000 0.447 65 C N -0.135 119.199 119.300 0.056 0.000 2.435 65 C HA -0.094 4.368 4.460 0.003 0.000 0.279 65 C C 2.937 177.958 174.990 0.051 0.000 1.321 65 C CA 1.005 60.059 59.018 0.060 0.000 1.752 65 C CB -1.115 26.691 27.740 0.110 0.000 1.959 65 C HN 0.517 nan 8.230 nan 0.000 0.500 66 R N 0.513 121.050 120.500 0.062 0.000 2.070 66 R HA -0.102 4.240 4.340 0.003 0.000 0.233 66 R C 2.404 178.716 176.300 0.020 0.000 1.137 66 R CA 1.753 57.876 56.100 0.037 0.000 0.945 66 R CB -0.204 30.120 30.300 0.040 0.000 0.845 66 R HN 0.570 nan 8.270 nan 0.000 0.430 67 K N 0.368 120.782 120.400 0.023 0.000 2.147 67 K HA -0.131 4.191 4.320 0.003 0.000 0.205 67 K C 2.063 178.668 176.600 0.008 0.000 1.049 67 K CA 1.078 57.373 56.287 0.014 0.000 0.936 67 K CB -0.111 32.398 32.500 0.015 0.000 0.722 67 K HN 0.157 nan 8.250 nan 0.000 0.446 68 L N 0.878 122.105 121.223 0.007 0.000 2.093 68 L HA -0.180 4.162 4.340 0.003 0.000 0.208 68 L C 2.194 179.058 176.870 -0.009 0.000 1.085 68 L CA 1.075 55.914 54.840 -0.002 0.000 0.755 68 L CB -0.158 41.896 42.059 -0.010 0.000 0.904 68 L HN 0.058 nan 8.230 nan 0.000 0.435 69 K N -0.536 119.857 120.400 -0.011 0.000 2.243 69 K HA -0.050 4.272 4.320 0.003 0.000 0.201 69 K C 1.337 177.922 176.600 -0.026 0.000 1.051 69 K CA 0.821 57.093 56.287 -0.025 0.000 0.970 69 K CB -0.220 32.266 32.500 -0.023 0.000 0.755 69 K HN 0.212 nan 8.250 nan 0.000 0.465 70 D N 1.053 121.445 120.400 -0.013 0.000 2.363 70 D HA -0.073 4.569 4.640 0.003 0.000 0.220 70 D C -0.032 176.263 176.300 -0.007 0.000 0.994 70 D CA 0.576 54.569 54.000 -0.012 0.000 0.890 70 D CB -0.068 40.729 40.800 -0.006 0.000 0.906 70 D HN 0.185 nan 8.370 nan 0.000 0.530 71 D N -0.133 120.266 120.400 -0.001 0.000 2.233 71 D HA 0.121 4.762 4.640 0.003 0.000 0.240 71 D C -1.591 174.718 176.300 0.015 0.000 1.074 71 D CA -2.104 51.901 54.000 0.009 0.000 0.838 71 D CB 1.984 42.793 40.800 0.017 0.000 1.124 71 D HN -0.216 nan 8.370 nan 0.000 0.475 72 P HA -0.140 nan 4.420 nan 0.000 0.218 72 P C 1.070 178.403 177.300 0.055 0.000 1.148 72 P CA 1.035 64.149 63.100 0.023 0.000 0.822 72 P CB 0.158 31.874 31.700 0.027 0.000 0.784 73 T N -0.455 114.136 114.554 0.063 0.000 2.821 73 T HA -0.082 4.269 4.350 0.003 0.000 0.267 73 T C 1.703 176.516 174.700 0.188 0.000 1.046 73 T CA 2.280 64.435 62.100 0.092 0.000 1.139 73 T CB -0.795 68.116 68.868 0.071 0.000 0.871 73 T HN 0.363 nan 8.240 nan 0.000 0.454 74 T N -0.605 114.032 114.554 0.139 0.000 3.001 74 T HA 0.245 4.597 4.350 0.003 0.000 0.251 74 T C 1.731 176.462 174.700 0.053 0.000 1.040 74 T CA -0.187 61.973 62.100 0.101 0.000 0.985 74 T CB 0.033 68.919 68.868 0.029 0.000 1.011 74 T HN 0.194 nan 8.240 nan 0.000 0.509 75 R N 1.701 122.242 120.500 0.069 0.000 2.140 75 R HA -0.279 4.063 4.340 0.003 0.000 0.250 75 R C 2.293 178.564 176.300 -0.048 0.000 1.150 75 R CA 2.478 58.567 56.100 -0.018 0.000 0.966 75 R CB -0.566 29.695 30.300 -0.066 0.000 0.869 75 R HN 0.870 nan 8.270 nan 0.000 0.445 76 H N -1.645 117.355 119.070 -0.116 0.000 2.555 76 H HA 0.177 4.735 4.556 0.003 0.000 0.269 76 H C 0.337 175.664 175.328 -0.001 0.000 0.988 76 H CA 0.005 56.003 56.048 -0.083 0.000 1.178 76 H CB -0.096 29.688 29.762 0.037 0.000 1.373 76 H HN 0.136 nan 8.280 nan 0.000 0.588 77 I N 3.220 123.472 120.570 -0.531 0.000 2.396 77 I HA 0.157 4.329 4.170 0.003 0.000 0.289 77 I C -2.153 173.866 176.117 -0.162 0.000 1.056 77 I CA -2.302 58.757 61.300 -0.402 0.000 1.365 77 I CB 0.961 38.763 38.000 -0.331 0.000 1.407 77 I HN 0.090 nan 8.210 nan 0.000 0.509 78 P HA 0.116 nan 4.420 nan 0.000 0.271 78 P C -0.716 176.562 177.300 -0.036 0.000 1.220 78 P CA -0.076 63.004 63.100 -0.034 0.000 0.768 78 P CB 0.736 32.439 31.700 0.005 0.000 0.848 79 V N 4.899 124.800 119.914 -0.020 0.000 2.513 79 V HA 0.325 4.447 4.120 0.003 0.000 0.299 79 V C 0.084 176.176 176.094 -0.003 0.000 1.035 79 V CA -0.627 61.663 62.300 -0.017 0.000 0.889 79 V CB 2.199 34.019 31.823 -0.005 0.000 0.988 79 V HN 0.212 nan 8.190 nan 0.000 0.440 80 V N 6.235 126.135 119.914 -0.023 0.000 2.409 80 V HA 0.448 4.570 4.120 0.003 0.000 0.291 80 V C -0.148 175.908 176.094 -0.063 0.000 1.020 80 V CA -0.514 61.768 62.300 -0.030 0.000 0.848 80 V CB 1.619 33.412 31.823 -0.050 0.000 0.990 80 V HN 0.627 nan 8.190 nan 0.000 0.430 81 L N 6.064 127.245 121.223 -0.070 0.000 2.326 81 L HA 0.568 4.910 4.340 0.003 0.000 0.278 81 L C -0.493 176.187 176.870 -0.317 0.000 1.092 81 L CA -0.116 54.622 54.840 -0.171 0.000 0.810 81 L CB 1.120 43.103 42.059 -0.126 0.000 1.153 81 L HN 0.486 nan 8.230 nan 0.000 0.439 82 I N 2.541 122.930 120.570 -0.301 0.000 2.468 82 I HA 0.403 4.575 4.170 0.003 0.000 0.285 82 I C -0.343 175.599 176.117 -0.292 0.000 1.039 82 I CA -0.127 60.998 61.300 -0.292 0.000 1.074 82 I CB 2.127 40.012 38.000 -0.192 0.000 1.228 82 I HN 0.513 nan 8.210 nan 0.000 0.436 83 T N 3.137 117.494 114.554 -0.329 0.000 2.932 83 T HA 0.537 4.889 4.350 0.003 0.000 0.318 83 T C 0.545 175.151 174.700 -0.158 0.000 1.265 83 T CA 0.094 62.038 62.100 -0.261 0.000 1.036 83 T CB 1.837 70.496 68.868 -0.349 0.000 1.209 83 T HN 0.596 nan 8.240 nan 0.000 0.484 84 A N 3.426 126.188 122.820 -0.096 0.000 2.066 84 A HA 0.264 4.586 4.320 0.003 0.000 0.218 84 A C 0.893 178.476 177.584 -0.001 0.000 1.157 84 A CA 0.593 52.602 52.037 -0.046 0.000 0.670 84 A CB -0.424 18.553 19.000 -0.038 0.000 0.804 84 A HN 0.587 nan 8.150 nan 0.000 0.453 85 L N 1.375 122.612 121.223 0.023 0.000 2.499 85 L HA 0.085 4.427 4.340 0.003 0.000 0.273 85 L C 0.678 177.662 176.870 0.189 0.000 1.195 85 L CA 0.769 55.678 54.840 0.115 0.000 0.882 85 L CB 0.386 42.560 42.059 0.191 0.000 1.133 85 L HN 0.594 nan 8.230 nan 0.000 0.483 86 D N -0.478 120.014 120.400 0.154 0.000 2.500 86 D HA 0.077 4.719 4.640 0.003 0.000 0.218 86 D C 0.857 177.224 176.300 0.112 0.000 1.140 86 D CA -0.112 53.982 54.000 0.156 0.000 0.830 86 D CB -0.084 40.770 40.800 0.090 0.000 1.055 86 D HN 0.464 nan 8.370 nan 0.000 0.512 87 G N 1.043 109.898 108.800 0.092 0.000 2.414 87 G HA2 0.024 3.986 3.960 0.003 0.000 0.236 87 G HA3 0.024 3.986 3.960 0.003 0.000 0.236 87 G C 0.782 175.678 174.900 -0.007 0.000 1.293 87 G CA -0.247 44.878 45.100 0.042 0.000 0.869 87 G HN 0.230 nan 8.290 nan 0.000 0.556 88 R N 1.449 121.928 120.500 -0.035 0.000 2.075 88 R HA -0.050 4.292 4.340 0.003 0.000 0.232 88 R C 2.650 178.881 176.300 -0.117 0.000 1.126 88 R CA 1.816 57.865 56.100 -0.085 0.000 0.963 88 R CB -0.720 29.545 30.300 -0.059 0.000 0.858 88 R HN 0.618 nan 8.270 nan 0.000 0.435 89 G N 0.874 109.630 108.800 -0.073 0.000 2.513 89 G HA2 -0.318 3.644 3.960 0.003 0.000 0.219 89 G HA3 -0.318 3.644 3.960 0.003 0.000 0.219 89 G C 0.896 175.729 174.900 -0.111 0.000 1.160 89 G CA 1.342 46.394 45.100 -0.080 0.000 0.767 89 G HN 0.380 nan 8.290 nan 0.000 0.571 90 D N -0.271 120.100 120.400 -0.049 0.000 2.144 90 D HA -0.052 4.590 4.640 0.003 0.000 0.200 90 D C 2.392 178.572 176.300 -0.199 0.000 0.978 90 D CA 0.633 54.663 54.000 0.051 0.000 0.833 90 D CB -0.241 40.722 40.800 0.273 0.000 0.961 90 D HN 0.373 nan 8.370 nan 0.000 0.470 91 R N 0.529 120.694 120.500 -0.558 0.000 2.073 91 R HA -0.083 4.259 4.340 0.003 0.000 0.234 91 R C 2.305 178.230 176.300 -0.625 0.000 1.134 91 R CA 0.996 56.366 56.100 -1.217 0.000 0.952 91 R CB -0.274 29.532 30.300 -0.824 0.000 0.850 91 R HN 0.144 nan 8.270 nan 0.000 0.433 92 I N 0.542 120.897 120.570 -0.359 0.000 2.252 92 I HA -0.259 3.913 4.170 0.003 0.000 0.245 92 I C 2.751 178.721 176.117 -0.245 0.000 1.102 92 I CA 1.250 62.407 61.300 -0.238 0.000 1.385 92 I CB -0.350 37.549 38.000 -0.170 0.000 1.064 92 I HN 0.391 nan 8.210 nan 0.000 0.414 93 Q N 0.930 120.538 119.800 -0.320 0.000 2.181 93 Q HA -0.181 4.161 4.340 0.003 0.000 0.205 93 Q C 2.168 177.859 176.000 -0.514 0.000 0.980 93 Q CA 1.785 57.303 55.803 -0.475 0.000 0.862 93 Q CB -0.194 28.108 28.738 -0.726 0.000 0.905 93 Q HN 0.588 nan 8.270 nan 0.000 0.429 94 G N 0.849 109.476 108.800 -0.288 0.000 2.414 94 G HA2 -0.207 3.754 3.960 0.003 0.000 0.215 94 G HA3 -0.207 3.754 3.960 0.003 0.000 0.215 94 G C 1.360 176.312 174.900 0.087 0.000 1.188 94 G CA 0.617 45.815 45.100 0.163 0.000 0.783 94 G HN 0.307 nan 8.290 nan 0.000 0.537 95 L N 0.067 121.286 121.223 -0.007 0.000 2.141 95 L HA 0.012 4.354 4.340 0.003 0.000 0.209 95 L C 2.747 179.604 176.870 -0.021 0.000 1.094 95 L CA 0.947 55.790 54.840 0.005 0.000 0.763 95 L CB -0.397 41.646 42.059 -0.027 0.000 0.908 95 L HN 0.282 nan 8.230 nan 0.000 0.437 96 E N -0.015 120.145 120.200 -0.068 0.000 2.204 96 E HA -0.147 4.205 4.350 0.003 0.000 0.194 96 E C 2.043 178.612 176.600 -0.052 0.000 0.989 96 E CA 1.259 57.619 56.400 -0.066 0.000 0.824 96 E CB 0.077 29.719 29.700 -0.097 0.000 0.756 96 E HN 0.449 nan 8.360 nan 0.000 0.477 97 S N -1.214 114.457 115.700 -0.049 0.000 2.593 97 S HA 0.187 4.659 4.470 0.003 0.000 0.217 97 S C 1.336 175.948 174.600 0.021 0.000 0.966 97 S CA 0.335 58.527 58.200 -0.013 0.000 0.914 97 S CB 0.731 63.934 63.200 0.005 0.000 0.776 97 S HN 0.306 nan 8.310 nan 0.000 0.523 98 G N 0.117 108.929 108.800 0.020 0.000 2.175 98 G HA2 0.036 3.998 3.960 0.003 0.000 0.182 98 G HA3 0.036 3.998 3.960 0.003 0.000 0.182 98 G C 0.176 175.094 174.900 0.031 0.000 1.003 98 G CA -0.295 44.814 45.100 0.016 0.000 0.666 98 G HN 1.139 nan 8.290 nan 0.000 0.506 99 A N 0.501 123.360 122.820 0.065 0.000 2.425 99 A HA 0.737 5.059 4.320 0.003 0.000 0.249 99 A C 1.557 179.180 177.584 0.064 0.000 1.084 99 A CA 1.115 53.200 52.037 0.079 0.000 0.781 99 A CB 0.557 19.643 19.000 0.144 0.000 1.019 99 A HN 0.859 nan 8.150 nan 0.000 0.490 100 S N 0.527 116.257 115.700 0.049 0.000 2.406 100 S HA -0.009 4.463 4.470 0.003 0.000 0.228 100 S C 0.570 175.208 174.600 0.063 0.000 1.020 100 S CA 1.209 59.436 58.200 0.046 0.000 0.965 100 S CB -0.084 63.139 63.200 0.038 0.000 0.798 100 S HN 0.856 nan 8.310 nan 0.000 0.488 101 D N -1.672 118.775 120.400 0.079 0.000 2.615 101 D HA 0.427 5.069 4.640 0.003 0.000 0.267 101 D C -2.063 174.336 176.300 0.166 0.000 1.236 101 D CA -0.576 53.489 54.000 0.108 0.000 0.839 101 D CB 1.860 42.701 40.800 0.069 0.000 1.380 101 D HN 0.067 nan 8.370 nan 0.000 0.433 102 F N 2.255 122.214 119.950 0.015 0.000 2.659 102 F HA 0.478 5.007 4.527 0.003 0.000 0.342 102 F C -1.547 174.258 175.800 0.007 0.000 1.168 102 F CA -0.534 57.479 58.000 0.022 0.000 1.003 102 F CB 0.674 39.699 39.000 0.042 0.000 1.267 102 F HN 0.134 nan 8.300 nan 0.000 0.463 103 L N 5.353 126.444 121.223 -0.220 0.000 2.322 103 L HA 0.516 4.857 4.340 0.003 0.000 0.281 103 L C -0.005 176.726 176.870 -0.232 0.000 1.014 103 L CA -0.687 54.072 54.840 -0.135 0.000 0.815 103 L CB 2.097 44.082 42.059 -0.123 0.000 1.247 103 L HN 0.484 nan 8.230 nan 0.000 0.421 104 T N 2.709 117.218 114.554 -0.076 0.000 2.806 104 T HA 0.266 4.618 4.350 0.003 0.000 0.290 104 T C 0.037 174.696 174.700 -0.068 0.000 0.966 104 T CA -0.605 61.458 62.100 -0.062 0.000 1.060 104 T CB 0.938 69.836 68.868 0.050 0.000 0.927 104 T HN 0.387 nan 8.240 nan 0.000 0.485 105 K N 3.845 124.195 120.400 -0.083 0.000 2.295 105 K HA 0.280 4.602 4.320 0.003 0.000 0.270 105 K C -2.063 174.512 176.600 -0.040 0.000 1.011 105 K CA -1.287 54.959 56.287 -0.069 0.000 0.953 105 K CB 0.242 32.698 32.500 -0.074 0.000 0.956 105 K HN 0.381 nan 8.250 nan 0.000 0.477 106 P HA 0.173 nan 4.420 nan 0.000 0.286 106 P C -0.508 176.761 177.300 -0.052 0.000 1.269 106 P CA -0.573 62.500 63.100 -0.046 0.000 0.787 106 P CB 0.422 32.102 31.700 -0.034 0.000 0.920 107 I N -0.868 119.658 120.570 -0.072 0.000 2.638 107 I HA 0.318 4.490 4.170 0.003 0.000 0.286 107 I C 0.311 176.380 176.117 -0.081 0.000 1.088 107 I CA -0.419 60.830 61.300 -0.085 0.000 1.397 107 I CB 0.354 38.282 38.000 -0.121 0.000 1.414 107 I HN 0.140 nan 8.210 nan 0.000 0.566 108 D N 4.347 124.703 120.400 -0.072 0.000 2.338 108 D HA 0.005 4.647 4.640 0.003 0.000 0.255 108 D C 0.489 176.720 176.300 -0.116 0.000 1.237 108 D CA 0.055 54.016 54.000 -0.064 0.000 0.883 108 D CB 0.873 41.651 40.800 -0.036 0.000 1.087 108 D HN 0.587 nan 8.370 nan 0.000 0.485 109 D N 3.109 123.434 120.400 -0.125 0.000 2.117 109 D HA -0.142 4.500 4.640 0.003 0.000 0.197 109 D C 2.097 178.281 176.300 -0.193 0.000 0.987 109 D CA 0.806 54.656 54.000 -0.251 0.000 0.829 109 D CB 0.149 40.888 40.800 -0.102 0.000 0.961 109 D HN 0.281 nan 8.370 nan 0.000 0.460 110 V N 0.817 120.737 119.914 0.010 0.000 2.392 110 V HA -0.262 3.860 4.120 0.003 0.000 0.249 110 V C 2.348 178.481 176.094 0.065 0.000 1.059 110 V CA 1.355 63.720 62.300 0.108 0.000 1.051 110 V CB -0.342 31.531 31.823 0.082 0.000 0.658 110 V HN 0.131 nan 8.190 nan 0.000 0.455 111 M N -0.725 118.870 119.600 -0.008 0.000 2.123 111 M HA -0.028 4.454 4.480 0.003 0.000 0.263 111 M C 1.844 178.115 176.300 -0.048 0.000 1.069 111 M CA 1.575 56.868 55.300 -0.012 0.000 1.133 111 M CB -0.675 31.912 32.600 -0.022 0.000 1.356 111 M HN 0.276 nan 8.290 nan 0.000 0.415 112 L N -0.376 120.752 121.223 -0.159 0.000 1.990 112 L HA -0.196 4.146 4.340 0.003 0.000 0.213 112 L C 1.921 178.690 176.870 -0.168 0.000 1.072 112 L CA 2.099 56.797 54.840 -0.236 0.000 0.755 112 L CB -1.036 40.761 42.059 -0.438 0.000 0.889 112 L HN 0.272 nan 8.230 nan 0.000 0.432 113 F N -0.232 119.723 119.950 0.008 0.000 2.186 113 F HA -0.066 4.462 4.527 0.003 0.000 0.299 113 F C 2.522 178.342 175.800 0.033 0.000 1.090 113 F CA 0.931 58.949 58.000 0.030 0.000 1.307 113 F CB -1.545 37.495 39.000 0.065 0.000 1.019 113 F HN 0.192 nan 8.300 nan 0.000 0.489 114 A N -0.042 122.896 122.820 0.198 0.000 1.933 114 A HA -0.202 4.120 4.320 0.003 0.000 0.218 114 A C 2.269 179.905 177.584 0.087 0.000 1.175 114 A CA 1.841 53.952 52.037 0.123 0.000 0.628 114 A CB -0.606 18.448 19.000 0.090 0.000 0.814 114 A HN 0.251 nan 8.150 nan 0.000 0.444 115 R N -0.102 120.436 120.500 0.064 0.000 2.075 115 R HA -0.032 4.310 4.340 0.003 0.000 0.232 115 R C 1.772 178.100 176.300 0.046 0.000 1.126 115 R CA 2.036 58.165 56.100 0.049 0.000 0.963 115 R CB -1.188 29.125 30.300 0.022 0.000 0.858 115 R HN 0.213 nan 8.270 nan 0.000 0.435 116 V N 1.259 121.193 119.914 0.034 0.000 2.407 116 V HA -0.203 3.919 4.120 0.003 0.000 0.248 116 V C 2.464 178.585 176.094 0.044 0.000 1.055 116 V CA 2.138 64.438 62.300 0.001 0.000 1.049 116 V CB -0.502 31.274 31.823 -0.079 0.000 0.662 116 V HN 0.344 nan 8.190 nan 0.000 0.455 117 R N -0.527 120.029 120.500 0.093 0.000 2.115 117 R HA -0.113 4.229 4.340 0.003 0.000 0.230 117 R C 2.659 178.958 176.300 -0.001 0.000 1.111 117 R CA 1.442 57.591 56.100 0.082 0.000 0.976 117 R CB -0.422 29.933 30.300 0.093 0.000 0.870 117 R HN 0.511 nan 8.270 nan 0.000 0.445 118 S N 0.905 116.603 115.700 -0.004 0.000 2.355 118 S HA -0.064 4.408 4.470 0.003 0.000 0.222 118 S C 1.971 176.532 174.600 -0.066 0.000 1.031 118 S CA 0.911 59.066 58.200 -0.075 0.000 0.993 118 S CB -0.060 63.170 63.200 0.050 0.000 0.859 118 S HN 0.204 nan 8.310 nan 0.000 0.453 119 L N 1.194 122.463 121.223 0.077 0.000 2.093 119 L HA -0.061 4.281 4.340 0.003 0.000 0.208 119 L C 2.941 179.873 176.870 0.102 0.000 1.085 119 L CA 1.659 56.592 54.840 0.155 0.000 0.755 119 L CB -1.061 41.063 42.059 0.107 0.000 0.904 119 L HN 0.529 nan 8.230 nan 0.000 0.435 120 T N -3.002 111.580 114.554 0.046 0.000 2.951 120 T HA -0.197 4.155 4.350 0.003 0.000 0.268 120 T C 1.993 176.700 174.700 0.011 0.000 1.073 120 T CA 0.678 62.811 62.100 0.054 0.000 1.134 120 T CB -0.221 68.696 68.868 0.082 0.000 0.884 120 T HN 0.222 nan 8.240 nan 0.000 0.479 121 R N -0.733 119.708 120.500 -0.099 0.000 2.148 121 R HA 0.122 4.464 4.340 0.003 0.000 0.223 121 R C 1.663 177.846 176.300 -0.194 0.000 1.088 121 R CA 0.844 56.826 56.100 -0.197 0.000 0.985 121 R CB -0.207 29.884 30.300 -0.348 0.000 0.880 121 R HN 0.416 nan 8.270 nan 0.000 0.451 122 F N 0.522 120.502 119.950 0.051 0.000 2.270 122 F HA 0.053 4.582 4.527 0.003 0.000 0.295 122 F C 2.173 178.010 175.800 0.061 0.000 1.087 122 F CA 0.785 58.817 58.000 0.052 0.000 1.365 122 F CB -0.223 38.809 39.000 0.054 0.000 1.056 122 F HN -0.177 nan 8.300 nan 0.000 0.506 123 K N 0.574 121.114 120.400 0.234 0.000 2.442 123 K HA -0.086 4.236 4.320 0.003 0.000 0.198 123 K C 1.949 178.631 176.600 0.138 0.000 1.042 123 K CA 0.480 56.877 56.287 0.183 0.000 0.958 123 K CB -0.245 32.345 32.500 0.149 0.000 0.766 123 K HN 0.329 nan 8.250 nan 0.000 0.474 124 L N -0.111 121.176 121.223 0.107 0.000 2.056 124 L HA -0.172 4.170 4.340 0.003 0.000 0.207 124 L C 2.198 179.112 176.870 0.074 0.000 1.078 124 L CA 0.894 55.778 54.840 0.074 0.000 0.749 124 L CB -0.217 41.868 42.059 0.044 0.000 0.901 124 L HN -0.024 nan 8.230 nan 0.000 0.433 125 V N -0.181 119.788 119.914 0.092 0.000 2.407 125 V HA -0.195 3.927 4.120 0.003 0.000 0.245 125 V C 2.197 178.329 176.094 0.064 0.000 1.041 125 V CA 1.361 63.704 62.300 0.072 0.000 1.040 125 V CB -0.017 31.856 31.823 0.084 0.000 0.671 125 V HN 0.276 nan 8.190 nan 0.000 0.455 126 I N 0.162 120.790 120.570 0.097 0.000 2.315 126 I HA -0.187 3.985 4.170 0.003 0.000 0.248 126 I C 2.133 178.301 176.117 0.084 0.000 1.117 126 I CA 1.306 62.658 61.300 0.087 0.000 1.404 126 I CB -0.400 37.694 38.000 0.158 0.000 1.071 126 I HN 0.283 nan 8.210 nan 0.000 0.419 127 D N 0.488 120.951 120.400 0.106 0.000 2.144 127 D HA -0.205 4.437 4.640 0.003 0.000 0.200 127 D C 2.062 178.390 176.300 0.047 0.000 0.978 127 D CA 1.096 55.152 54.000 0.094 0.000 0.833 127 D CB -0.133 40.731 40.800 0.107 0.000 0.961 127 D HN 0.271 nan 8.370 nan 0.000 0.470 128 E N 0.567 120.789 120.200 0.035 0.000 2.072 128 E HA -0.073 4.279 4.350 0.003 0.000 0.191 128 E C 2.166 178.762 176.600 -0.008 0.000 0.985 128 E CA 0.679 57.087 56.400 0.014 0.000 0.801 128 E CB -0.318 29.390 29.700 0.014 0.000 0.750 128 E HN 0.230 nan 8.360 nan 0.000 0.452 129 L N -0.183 121.028 121.223 -0.019 0.000 2.093 129 L HA -0.083 4.259 4.340 0.003 0.000 0.208 129 L C 2.740 179.570 176.870 -0.067 0.000 1.085 129 L CA 1.152 55.959 54.840 -0.056 0.000 0.755 129 L CB -0.330 41.679 42.059 -0.083 0.000 0.904 129 L HN 0.087 nan 8.230 nan 0.000 0.435 130 R N -0.317 120.156 120.500 -0.046 0.000 2.083 130 R HA -0.232 4.110 4.340 0.003 0.000 0.237 130 R C 2.360 178.640 176.300 -0.034 0.000 1.137 130 R CA 1.761 57.836 56.100 -0.041 0.000 0.951 130 R CB -0.285 30.002 30.300 -0.023 0.000 0.851 130 R HN 0.394 nan 8.270 nan 0.000 0.434 131 Q N 0.138 119.926 119.800 -0.019 0.000 2.084 131 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 131 Q C 1.945 177.933 176.000 -0.020 0.000 0.978 131 Q CA 1.308 57.103 55.803 -0.013 0.000 0.844 131 Q CB 0.146 28.885 28.738 0.001 0.000 0.898 131 Q HN 0.121 nan 8.270 nan 0.000 0.426 132 R N 0.567 121.050 120.500 -0.029 0.000 2.081 132 R HA -0.116 4.226 4.340 0.003 0.000 0.235 132 R C 2.051 178.323 176.300 -0.045 0.000 1.131 132 R CA 1.286 57.364 56.100 -0.036 0.000 0.960 132 R CB -0.662 29.611 30.300 -0.044 0.000 0.856 132 R HN 0.484 nan 8.270 nan 0.000 0.436 133 E N 0.474 120.640 120.200 -0.058 0.000 2.028 133 E HA -0.095 4.257 4.350 0.003 0.000 0.191 133 E C 1.784 178.361 176.600 -0.039 0.000 0.988 133 E CA 1.139 57.499 56.400 -0.067 0.000 0.799 133 E CB 0.050 29.697 29.700 -0.088 0.000 0.755 133 E HN 0.223 nan 8.360 nan 0.000 0.447 134 A N 0.845 123.648 122.820 -0.027 0.000 1.978 134 A HA -0.194 4.128 4.320 0.003 0.000 0.220 134 A C 2.327 179.904 177.584 -0.012 0.000 1.170 134 A CA 2.043 54.072 52.037 -0.014 0.000 0.636 134 A CB -0.729 18.262 19.000 -0.014 0.000 0.810 134 A HN 0.373 nan 8.150 nan 0.000 0.448 135 S N -0.346 115.344 115.700 -0.016 0.000 2.348 135 S HA -0.032 4.440 4.470 0.003 0.000 0.221 135 S C 2.157 176.747 174.600 -0.016 0.000 1.033 135 S CA 1.899 60.091 58.200 -0.013 0.000 1.010 135 S CB -0.980 62.211 63.200 -0.015 0.000 0.891 135 S HN 0.715 nan 8.310 nan 0.000 0.442 136 G N 1.660 110.446 108.800 -0.024 0.000 2.513 136 G HA2 -0.267 3.695 3.960 0.003 0.000 0.219 136 G HA3 -0.267 3.695 3.960 0.003 0.000 0.219 136 G C 1.653 176.542 174.900 -0.018 0.000 1.160 136 G CA 0.980 46.064 45.100 -0.026 0.000 0.767 136 G HN 0.625 nan 8.290 nan 0.000 0.571 137 R N -0.388 120.104 120.500 -0.013 0.000 2.075 137 R HA 0.062 4.404 4.340 0.003 0.000 0.232 137 R C 2.671 178.972 176.300 0.002 0.000 1.126 137 R CA 1.120 57.219 56.100 -0.002 0.000 0.963 137 R CB -0.315 29.990 30.300 0.008 0.000 0.858 137 R HN 0.287 nan 8.270 nan 0.000 0.435 138 R N 1.579 122.079 120.500 0.000 0.000 2.070 138 R HA -0.135 4.207 4.340 0.003 0.000 0.233 138 R C 2.477 178.777 176.300 -0.001 0.000 1.137 138 R CA 1.959 58.060 56.100 0.002 0.000 0.945 138 R CB -0.231 30.070 30.300 0.001 0.000 0.845 138 R HN 0.235 nan 8.270 nan 0.000 0.430 139 M N -1.443 118.154 119.600 -0.005 0.000 2.530 139 M HA 0.094 4.576 4.480 0.003 0.000 0.261 139 M C 0.900 177.197 176.300 -0.005 0.000 1.067 139 M CA 1.956 57.252 55.300 -0.006 0.000 1.071 139 M CB 0.231 32.825 32.600 -0.010 0.000 1.405 139 M HN 0.286 nan 8.290 nan 0.000 0.478 140 G N -0.161 108.638 108.800 -0.003 0.000 2.130 140 G HA2 -0.183 3.779 3.960 0.003 0.000 0.216 140 G HA3 -0.183 3.779 3.960 0.003 0.000 0.216 140 G C 0.308 175.206 174.900 -0.003 0.000 0.999 140 G CA 0.052 45.151 45.100 -0.001 0.000 0.686 140 G HN 0.395 nan 8.290 nan 0.000 0.515 141 V N 0.327 120.236 119.914 -0.008 0.000 2.635 141 V HA 0.355 4.477 4.120 0.003 0.000 0.233 141 V C 1.829 177.918 176.094 -0.009 0.000 1.097 141 V CA 1.013 63.306 62.300 -0.011 0.000 1.134 141 V CB -0.170 31.642 31.823 -0.018 0.000 0.841 141 V HN 0.394 nan 8.190 nan 0.000 0.496 142 I N 0.995 121.556 120.570 -0.016 0.000 2.618 142 I HA 0.369 4.541 4.170 0.003 0.000 0.284 142 I C 0.283 176.399 176.117 -0.002 0.000 1.146 142 I CA 0.345 61.632 61.300 -0.021 0.000 1.425 142 I CB 0.694 38.667 38.000 -0.045 0.000 1.383 142 I HN 0.342 nan 8.210 nan 0.000 0.562 143 A N 4.507 127.333 122.820 0.010 0.000 2.437 143 A HA 1.026 5.348 4.320 0.003 0.000 0.288 143 A C -0.147 177.471 177.584 0.058 0.000 1.201 143 A CA -0.148 51.910 52.037 0.035 0.000 0.795 143 A CB 1.788 20.810 19.000 0.037 0.000 1.359 143 A HN 0.954 nan 8.150 nan 0.000 0.435 144 G N -2.655 106.206 108.800 0.101 0.000 2.333 144 G HA2 0.612 4.574 3.960 0.003 0.000 0.330 144 G HA3 0.612 4.574 3.960 0.003 0.000 0.330 144 G C -0.831 174.195 174.900 0.211 0.000 1.465 144 G CA 0.060 45.274 45.100 0.190 0.000 0.996 144 G HN 2.197 nan 8.290 nan 0.000 0.655 145 A N -0.336 122.619 122.820 0.224 0.000 2.768 145 A HA 0.880 5.202 4.320 0.003 0.000 0.299 145 A C 0.960 178.509 177.584 -0.059 0.000 1.171 145 A CA 0.732 52.829 52.037 0.100 0.000 0.759 145 A CB 0.752 19.784 19.000 0.053 0.000 1.267 145 A HN 2.502 nan 8.150 nan 0.000 0.421 146 A N 1.452 124.149 122.820 -0.206 0.000 2.139 146 A HA 0.122 4.444 4.320 0.003 0.000 0.221 146 A C 2.240 179.664 177.584 -0.266 0.000 1.159 146 A CA 2.169 53.865 52.037 -0.569 0.000 0.662 146 A CB -0.464 18.337 19.000 -0.330 0.000 0.796 146 A HN 1.986 nan 8.150 nan 0.000 0.463 147 A N 0.778 123.517 122.820 -0.135 0.000 2.093 147 A HA -0.226 4.096 4.320 0.003 0.000 0.222 147 A C 1.946 179.477 177.584 -0.089 0.000 1.162 147 A CA 1.757 53.739 52.037 -0.091 0.000 0.655 147 A CB -0.543 18.429 19.000 -0.047 0.000 0.805 147 A HN 0.762 nan 8.150 nan 0.000 0.461 148 R N -1.107 119.330 120.500 -0.106 0.000 2.319 148 R HA 0.297 4.639 4.340 0.003 0.000 0.204 148 R C -0.126 176.127 176.300 -0.078 0.000 0.954 148 R CA -0.091 55.965 56.100 -0.073 0.000 1.066 148 R CB -0.211 30.061 30.300 -0.047 0.000 0.991 148 R HN 0.239 nan 8.270 nan 0.000 0.486 149 L N 2.343 123.501 121.223 -0.107 0.000 2.325 149 L HA 0.371 4.713 4.340 0.003 0.000 0.279 149 L C -0.205 176.639 176.870 -0.044 0.000 1.054 149 L CA -0.371 54.425 54.840 -0.074 0.000 0.804 149 L CB 1.172 43.180 42.059 -0.084 0.000 1.200 149 L HN 0.319 nan 8.230 nan 0.000 0.436 150 D N 0.396 120.785 120.400 -0.017 0.000 2.626 150 D HA 0.363 5.005 4.640 0.003 0.000 0.278 150 D C 0.302 176.610 176.300 0.014 0.000 1.211 150 D CA -0.433 53.562 54.000 -0.010 0.000 0.903 150 D CB 1.624 42.414 40.800 -0.017 0.000 1.408 150 D HN 0.446 nan 8.370 nan 0.000 0.454 151 G N -0.403 108.412 108.800 0.024 0.000 3.159 151 G HA2 0.283 4.245 3.960 0.003 0.000 0.232 151 G HA3 0.283 4.245 3.960 0.003 0.000 0.232 151 G C 0.644 175.611 174.900 0.112 0.000 1.116 151 G CA -0.240 44.901 45.100 0.068 0.000 0.767 151 G HN 0.332 nan 8.290 nan 0.000 0.547 152 L N -0.181 121.049 121.223 0.013 0.000 2.479 152 L HA 0.542 4.883 4.340 0.003 0.000 0.248 152 L C 1.533 178.336 176.870 -0.111 0.000 1.205 152 L CA 0.510 55.275 54.840 -0.126 0.000 0.817 152 L CB 0.367 42.342 42.059 -0.141 0.000 1.162 152 L HN 0.399 nan 8.230 nan 0.000 0.486 153 G N 0.192 108.848 108.800 -0.241 0.000 2.539 153 G HA2 0.147 4.109 3.960 0.003 0.000 0.256 153 G HA3 0.147 4.109 3.960 0.003 0.000 0.256 153 G C 0.183 175.126 174.900 0.072 0.000 1.233 153 G CA -0.196 44.851 45.100 -0.089 0.000 0.936 153 G HN 1.689 nan 8.290 nan 0.000 0.571 154 G N -1.447 107.417 108.800 0.107 0.000 3.322 154 G HA2 0.357 4.319 3.960 0.003 0.000 0.686 154 G HA3 0.357 4.319 3.960 0.003 0.000 0.686 154 G C -0.325 174.666 174.900 0.152 0.000 1.015 154 G CA 0.800 45.998 45.100 0.164 0.000 0.826 154 G HN 1.784 nan 8.290 nan 0.000 0.538 155 R N 1.259 121.810 120.500 0.085 0.000 2.234 155 R HA 0.611 4.953 4.340 0.003 0.000 0.324 155 R C -0.050 176.273 176.300 0.038 0.000 1.054 155 R CA -0.406 55.730 56.100 0.060 0.000 0.912 155 R CB 1.095 31.421 30.300 0.044 0.000 1.030 155 R HN 0.649 nan 8.270 nan 0.000 0.455 156 V N 6.728 126.656 119.914 0.024 0.000 2.378 156 V HA 0.309 4.431 4.120 0.003 0.000 0.288 156 V C -0.825 175.273 176.094 0.007 0.000 1.016 156 V CA -0.945 61.352 62.300 -0.006 0.000 0.840 156 V CB 1.361 33.150 31.823 -0.056 0.000 0.994 156 V HN 0.613 nan 8.190 nan 0.000 0.431 157 L N 7.211 128.444 121.223 0.017 0.000 2.255 157 L HA 0.564 4.906 4.340 0.003 0.000 0.289 157 L C -0.322 176.563 176.870 0.026 0.000 1.046 157 L CA 0.326 55.182 54.840 0.026 0.000 0.816 157 L CB 0.623 42.709 42.059 0.044 0.000 1.197 157 L HN 0.521 nan 8.230 nan 0.000 0.427 158 I N 6.174 126.751 120.570 0.013 0.000 2.297 158 I HA 0.243 4.415 4.170 0.003 0.000 0.291 158 I C -0.509 175.609 176.117 0.001 0.000 1.033 158 I CA -0.643 60.663 61.300 0.012 0.000 1.253 158 I CB 1.330 39.334 38.000 0.005 0.000 1.396 158 I HN 0.240 nan 8.210 nan 0.000 0.476 159 V N 5.464 125.382 119.914 0.006 0.000 2.259 159 V HA 0.309 4.431 4.120 0.003 0.000 0.267 159 V C -0.453 175.680 176.094 0.066 0.000 1.051 159 V CA -0.215 62.051 62.300 -0.056 0.000 0.830 159 V CB 0.760 32.457 31.823 -0.209 0.000 1.080 159 V HN 0.644 nan 8.190 nan 0.000 0.467 160 D N 1.974 122.427 120.400 0.088 0.000 2.601 160 D HA 0.339 4.981 4.640 0.003 0.000 0.230 160 D C 0.307 176.712 176.300 0.176 0.000 1.106 160 D CA -0.465 53.617 54.000 0.137 0.000 0.873 160 D CB 2.933 43.763 40.800 0.049 0.000 1.515 160 D HN 0.312 nan 8.370 nan 0.000 0.468 161 D N 0.098 120.598 120.400 0.167 0.000 2.277 161 D HA -0.022 4.620 4.640 0.003 0.000 0.209 161 D C 0.074 176.405 176.300 0.052 0.000 0.970 161 D CA 0.221 54.316 54.000 0.158 0.000 0.874 161 D CB 0.237 41.090 40.800 0.088 0.000 0.982 161 D HN 0.213 nan 8.370 nan 0.000 0.504 162 N N 1.187 119.893 118.700 0.011 0.000 2.448 162 N HA -0.026 4.716 4.740 0.003 0.000 0.250 162 N C 0.613 176.127 175.510 0.007 0.000 1.136 162 N CA 0.287 53.337 53.050 -0.001 0.000 0.953 162 N CB 0.423 38.900 38.487 -0.018 0.000 1.251 162 N HN 0.121 nan 8.380 nan 0.000 0.502 163 E N 1.895 122.101 120.200 0.010 0.000 2.097 163 E HA -0.273 4.079 4.350 0.003 0.000 0.196 163 E C 1.240 177.843 176.600 0.004 0.000 1.000 163 E CA 1.027 57.433 56.400 0.009 0.000 0.804 163 E CB 0.159 29.864 29.700 0.007 0.000 0.740 163 E HN 0.476 nan 8.360 nan 0.000 0.454 164 R N 1.353 121.854 120.500 0.001 0.000 2.081 164 R HA -0.143 4.199 4.340 0.003 0.000 0.235 164 R C 2.136 178.435 176.300 -0.002 0.000 1.131 164 R CA 1.708 57.808 56.100 -0.001 0.000 0.960 164 R CB -0.397 29.901 30.300 -0.002 0.000 0.856 164 R HN 0.148 nan 8.270 nan 0.000 0.436 165 Q N -0.801 118.997 119.800 -0.003 0.000 2.119 165 Q HA -0.066 4.276 4.340 0.003 0.000 0.201 165 Q C 1.796 177.795 176.000 -0.001 0.000 0.972 165 Q CA 1.519 57.320 55.803 -0.004 0.000 0.847 165 Q CB -0.114 28.619 28.738 -0.008 0.000 0.903 165 Q HN 0.455 nan 8.270 nan 0.000 0.433 166 A N 0.504 123.326 122.820 0.002 0.000 1.972 166 A HA -0.229 4.093 4.320 0.003 0.000 0.219 166 A C 1.877 179.463 177.584 0.003 0.000 1.169 166 A CA 1.475 53.514 52.037 0.004 0.000 0.635 166 A CB -0.390 18.614 19.000 0.008 0.000 0.810 166 A HN 0.465 nan 8.150 nan 0.000 0.446 167 Q N -0.934 118.867 119.800 0.002 0.000 2.123 167 Q HA -0.066 4.276 4.340 0.003 0.000 0.199 167 Q C 2.380 178.381 176.000 0.001 0.000 0.966 167 Q CA 1.122 56.927 55.803 0.002 0.000 0.845 167 Q CB -0.113 28.626 28.738 0.002 0.000 0.907 167 Q HN 0.580 nan 8.270 nan 0.000 0.439 168 R N -0.141 120.358 120.500 -0.000 0.000 2.081 168 R HA -0.107 4.235 4.340 0.003 0.000 0.235 168 R C 2.288 178.587 176.300 -0.002 0.000 1.131 168 R CA 1.126 57.225 56.100 -0.001 0.000 0.960 168 R CB -0.342 29.956 30.300 -0.003 0.000 0.856 168 R HN 0.120 nan 8.270 nan 0.000 0.436 169 V N 1.026 120.938 119.914 -0.003 0.000 2.220 169 V HA -0.295 3.827 4.120 0.003 0.000 0.246 169 V C 2.474 178.567 176.094 -0.002 0.000 1.049 169 V CA 2.134 64.431 62.300 -0.005 0.000 1.003 169 V CB -0.829 30.991 31.823 -0.006 0.000 0.634 169 V HN 0.435 nan 8.190 nan 0.000 0.444 170 A N -0.266 122.555 122.820 0.001 0.000 1.948 170 A HA -0.235 4.087 4.320 0.003 0.000 0.220 170 A C 2.402 179.993 177.584 0.012 0.000 1.177 170 A CA 2.519 54.560 52.037 0.007 0.000 0.636 170 A CB -0.925 18.080 19.000 0.008 0.000 0.815 170 A HN 0.671 nan 8.150 nan 0.000 0.449 171 A N -0.101 122.724 122.820 0.009 0.000 1.873 171 A HA -0.232 4.090 4.320 0.003 0.000 0.218 171 A C 2.007 179.599 177.584 0.014 0.000 1.193 171 A CA 2.354 54.397 52.037 0.010 0.000 0.629 171 A CB -0.594 18.409 19.000 0.005 0.000 0.826 171 A HN 0.594 nan 8.150 nan 0.000 0.447 172 E N 0.075 120.281 120.200 0.011 0.000 2.204 172 E HA -0.059 4.293 4.350 0.003 0.000 0.194 172 E C 1.663 178.284 176.600 0.035 0.000 0.989 172 E CA 0.990 57.399 56.400 0.015 0.000 0.824 172 E CB -0.387 29.316 29.700 0.006 0.000 0.756 172 E HN 0.602 nan 8.360 nan 0.000 0.477 173 L N -0.591 120.655 121.223 0.039 0.000 2.395 173 L HA 0.149 4.490 4.340 0.003 0.000 0.218 173 L C 2.270 179.213 176.870 0.123 0.000 1.130 173 L CA 0.531 55.422 54.840 0.085 0.000 0.826 173 L CB -0.472 41.601 42.059 0.023 0.000 0.941 173 L HN 0.295 nan 8.230 nan 0.000 0.451 174 G N 0.186 109.026 108.800 0.067 0.000 2.469 174 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 174 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 174 G C 1.541 176.464 174.900 0.038 0.000 1.136 174 G CA 0.987 46.117 45.100 0.050 0.000 0.759 174 G HN 0.216 nan 8.290 nan 0.000 0.562 175 V N 0.249 120.181 119.914 0.031 0.000 2.548 175 V HA -0.056 4.066 4.120 0.003 0.000 0.249 175 V C 2.391 178.466 176.094 -0.030 0.000 1.055 175 V CA 2.008 64.310 62.300 0.003 0.000 1.065 175 V CB -0.183 31.639 31.823 -0.001 0.000 0.681 175 V HN 0.472 nan 8.190 nan 0.000 0.462 176 E N -2.216 117.960 120.200 -0.040 0.000 2.473 176 E HA 0.167 4.519 4.350 0.003 0.000 0.204 176 E C 0.286 176.571 176.600 -0.525 0.000 0.994 176 E CA 0.071 56.322 56.400 -0.249 0.000 0.945 176 E CB 0.443 29.980 29.700 -0.273 0.000 0.990 176 E HN 0.660 nan 8.360 nan 0.000 0.493 177 H N -0.454 118.615 119.070 -0.002 0.000 2.959 177 H HA 0.455 5.013 4.556 0.003 0.000 0.296 177 H C -0.352 174.978 175.328 0.002 0.000 1.421 177 H CA -0.843 55.206 56.048 0.001 0.000 1.206 177 H CB 1.263 31.026 29.762 0.002 0.000 1.891 177 H HN -0.160 nan 8.280 nan 0.000 0.573 178 R N 1.715 122.308 120.500 0.155 0.000 2.477 178 R HA 0.272 4.614 4.340 0.003 0.000 0.285 178 R C -2.697 173.643 176.300 0.066 0.000 1.415 178 R CA -1.622 54.527 56.100 0.081 0.000 1.446 178 R CB 1.126 31.459 30.300 0.055 0.000 1.110 178 R HN 0.278 nan 8.270 nan 0.000 0.590 179 P HA 0.246 nan 4.420 nan 0.000 0.281 179 P C -0.498 176.816 177.300 0.022 0.000 1.249 179 P CA -0.451 62.668 63.100 0.032 0.000 0.810 179 P CB 1.819 33.533 31.700 0.024 0.000 1.008 180 V N 3.654 123.577 119.914 0.015 0.000 2.655 180 V HA 0.294 4.416 4.120 0.003 0.000 0.301 180 V C 0.242 176.339 176.094 0.005 0.000 1.082 180 V CA -0.550 61.756 62.300 0.011 0.000 0.899 180 V CB 1.832 33.663 31.823 0.013 0.000 1.014 180 V HN 0.421 nan 8.190 nan 0.000 0.429 181 I N 3.724 124.295 120.570 0.001 0.000 2.532 181 I HA 0.574 4.746 4.170 0.003 0.000 0.292 181 I C -0.168 175.940 176.117 -0.015 0.000 1.014 181 I CA -0.131 61.167 61.300 -0.005 0.000 1.340 181 I CB 1.499 39.498 38.000 -0.002 0.000 1.422 181 I HN 0.592 nan 8.210 nan 0.000 0.528 182 E N 2.257 122.439 120.200 -0.030 0.000 2.367 182 E HA 0.182 4.534 4.350 0.003 0.000 0.292 182 E C -0.165 176.380 176.600 -0.092 0.000 0.900 182 E CA -0.271 56.094 56.400 -0.058 0.000 0.807 182 E CB 1.381 31.043 29.700 -0.063 0.000 1.337 182 E HN 0.500 nan 8.360 nan 0.000 0.394 183 S N 2.429 118.081 115.700 -0.081 0.000 2.497 183 S HA 0.100 4.572 4.470 0.003 0.000 0.221 183 S C 0.629 175.127 174.600 -0.169 0.000 1.037 183 S CA -0.043 58.114 58.200 -0.072 0.000 0.920 183 S CB 0.060 63.257 63.200 -0.007 0.000 0.800 183 S HN 0.403 nan 8.310 nan 0.000 0.505 184 D N 3.990 124.292 120.400 -0.162 0.000 2.346 184 D HA 0.234 4.875 4.640 0.003 0.000 0.260 184 D C -1.284 174.821 176.300 -0.324 0.000 1.252 184 D CA -2.046 51.837 54.000 -0.195 0.000 0.895 184 D CB 1.686 42.420 40.800 -0.109 0.000 1.097 184 D HN 0.135 nan 8.370 nan 0.000 0.489 185 P HA -0.124 nan 4.420 nan 0.000 0.217 185 P C 1.048 178.218 177.300 -0.217 0.000 1.151 185 P CA 0.662 63.376 63.100 -0.643 0.000 0.828 185 P CB 0.583 31.764 31.700 -0.867 0.000 0.788 186 E N 0.746 120.868 120.200 -0.130 0.000 2.085 186 E HA -0.163 4.189 4.350 0.003 0.000 0.194 186 E C 1.957 178.549 176.600 -0.013 0.000 0.994 186 E CA 1.238 57.620 56.400 -0.031 0.000 0.801 186 E CB -0.253 29.429 29.700 -0.029 0.000 0.743 186 E HN 0.393 nan 8.360 nan 0.000 0.453 187 K N 0.052 120.424 120.400 -0.045 0.000 2.116 187 K HA 0.044 4.366 4.320 0.003 0.000 0.203 187 K C 2.105 178.701 176.600 -0.007 0.000 1.052 187 K CA 0.804 57.075 56.287 -0.026 0.000 0.952 187 K CB -0.022 32.455 32.500 -0.040 0.000 0.729 187 K HN 0.004 nan 8.250 nan 0.000 0.446 188 A N 1.785 124.581 122.820 -0.041 0.000 2.019 188 A HA -0.191 4.131 4.320 0.003 0.000 0.219 188 A C 1.854 179.552 177.584 0.190 0.000 1.164 188 A CA 1.464 53.507 52.037 0.009 0.000 0.644 188 A CB -0.249 18.640 19.000 -0.186 0.000 0.805 188 A HN 0.164 nan 8.150 nan 0.000 0.449 189 K N -0.438 120.104 120.400 0.235 0.000 2.097 189 K HA -0.039 4.283 4.320 0.003 0.000 0.206 189 K C 1.673 178.320 176.600 0.079 0.000 1.049 189 K CA 1.475 57.868 56.287 0.176 0.000 0.933 189 K CB -0.290 32.283 32.500 0.123 0.000 0.717 189 K HN 0.563 nan 8.250 nan 0.000 0.442 190 I N 0.321 120.925 120.570 0.056 0.000 2.133 190 I HA -0.290 3.882 4.170 0.003 0.000 0.238 190 I C 2.092 178.229 176.117 0.034 0.000 1.074 190 I CA 1.194 62.513 61.300 0.032 0.000 1.342 190 I CB -0.248 37.764 38.000 0.020 0.000 1.053 190 I HN 0.069 nan 8.210 nan 0.000 0.404 191 S N 1.157 116.879 115.700 0.036 0.000 2.374 191 S HA -0.268 4.204 4.470 0.003 0.000 0.227 191 S C 2.258 176.884 174.600 0.043 0.000 1.037 191 S CA 1.372 59.592 58.200 0.034 0.000 1.024 191 S CB -0.662 62.556 63.200 0.029 0.000 0.861 191 S HN 0.558 nan 8.310 nan 0.000 0.456 192 A N 1.599 124.459 122.820 0.066 0.000 1.948 192 A HA -0.042 4.280 4.320 0.003 0.000 0.220 192 A C 2.333 179.937 177.584 0.034 0.000 1.177 192 A CA 1.834 53.910 52.037 0.065 0.000 0.636 192 A CB -1.441 17.610 19.000 0.085 0.000 0.815 192 A HN 0.560 nan 8.150 nan 0.000 0.449 193 G N -0.872 107.945 108.800 0.027 0.000 2.471 193 G HA2 0.262 4.224 3.960 0.003 0.000 0.219 193 G HA3 0.262 4.224 3.960 0.003 0.000 0.219 193 G C 0.961 175.871 174.900 0.017 0.000 1.125 193 G CA 0.978 46.087 45.100 0.016 0.000 0.775 193 G HN 0.802 nan 8.290 nan 0.000 0.548 194 G N 0.605 109.418 108.800 0.021 0.000 2.485 194 G HA2 0.415 4.377 3.960 0.003 0.000 0.260 194 G HA3 0.415 4.377 3.960 0.003 0.000 0.260 194 G C -1.891 173.022 174.900 0.021 0.000 1.459 194 G CA -0.465 44.647 45.100 0.019 0.000 1.060 194 G HN 0.125 nan 8.290 nan 0.000 0.546 195 P HA 0.300 nan 4.420 nan 0.000 0.244 195 P C -0.825 176.491 177.300 0.027 0.000 1.769 195 P CA -0.033 63.081 63.100 0.024 0.000 1.102 195 P CB 0.374 32.088 31.700 0.024 0.000 1.937 196 V N 2.446 122.376 119.914 0.027 0.000 2.628 196 V HA 0.244 4.366 4.120 0.003 0.000 0.306 196 V C 0.914 177.024 176.094 0.027 0.000 1.045 196 V CA -0.265 62.053 62.300 0.029 0.000 0.905 196 V CB 2.275 34.117 31.823 0.033 0.000 0.997 196 V HN 0.244 nan 8.190 nan 0.000 0.436 197 D N 1.881 122.298 120.400 0.028 0.000 2.388 197 D HA 0.249 4.891 4.640 0.003 0.000 0.208 197 D C -0.153 176.154 176.300 0.013 0.000 1.035 197 D CA 0.688 54.703 54.000 0.026 0.000 0.875 197 D CB 1.522 42.345 40.800 0.038 0.000 0.984 197 D HN 0.288 nan 8.370 nan 0.000 0.508 198 L N 0.402 121.630 121.223 0.010 0.000 2.592 198 L HA 0.285 4.627 4.340 0.003 0.000 0.258 198 L C -1.894 174.985 176.870 0.015 0.000 0.926 198 L CA -0.681 54.159 54.840 0.000 0.000 0.885 198 L CB 2.176 44.220 42.059 -0.026 0.000 1.380 198 L HN -0.341 nan 8.230 nan 0.000 0.415 199 V N 5.573 125.507 119.914 0.032 0.000 2.398 199 V HA 0.526 4.648 4.120 0.003 0.000 0.286 199 V C 0.056 176.187 176.094 0.062 0.000 1.026 199 V CA -0.355 61.985 62.300 0.067 0.000 0.868 199 V CB 1.484 33.379 31.823 0.121 0.000 0.982 199 V HN 0.598 nan 8.190 nan 0.000 0.443 200 I N 5.417 126.018 120.570 0.051 0.000 2.312 200 I HA 0.445 4.617 4.170 0.003 0.000 0.290 200 I C -0.437 175.723 176.117 0.072 0.000 1.008 200 I CA -0.465 60.862 61.300 0.045 0.000 1.226 200 I CB 1.636 39.644 38.000 0.014 0.000 1.371 200 I HN 0.338 nan 8.210 nan 0.000 0.468 201 V N 5.018 124.990 119.914 0.096 0.000 2.667 201 V HA 0.366 4.488 4.120 0.003 0.000 0.308 201 V C -0.010 176.131 176.094 0.078 0.000 1.048 201 V CA -0.933 61.440 62.300 0.123 0.000 0.928 201 V CB 1.924 33.874 31.823 0.211 0.000 1.004 201 V HN 0.629 nan 8.190 nan 0.000 0.444 202 N N 2.213 120.948 118.700 0.058 0.000 2.437 202 N HA 0.382 5.124 4.740 0.003 0.000 0.243 202 N C 0.734 176.210 175.510 -0.057 0.000 1.041 202 N CA 0.189 53.231 53.050 -0.014 0.000 0.940 202 N CB 1.665 40.119 38.487 -0.055 0.000 1.133 202 N HN 0.819 nan 8.380 nan 0.000 0.506 203 A N 3.348 126.154 122.820 -0.023 0.000 2.015 203 A HA 0.064 4.386 4.320 0.003 0.000 0.219 203 A C 1.388 178.926 177.584 -0.077 0.000 1.163 203 A CA 1.360 53.383 52.037 -0.023 0.000 0.646 203 A CB -0.199 18.807 19.000 0.010 0.000 0.806 203 A HN 0.652 nan 8.150 nan 0.000 0.448 204 A N -0.457 122.308 122.820 -0.092 0.000 2.640 204 A HA 0.669 4.991 4.320 0.003 0.000 0.282 204 A C 0.899 178.386 177.584 -0.162 0.000 1.357 204 A CA 0.332 52.308 52.037 -0.101 0.000 0.946 204 A CB -1.080 17.883 19.000 -0.063 0.000 1.065 204 A HN 0.797 nan 8.150 nan 0.000 0.541 205 A N 0.110 122.757 122.820 -0.288 0.000 2.406 205 A HA 0.431 4.753 4.320 0.003 0.000 0.243 205 A C 1.119 178.507 177.584 -0.327 0.000 1.082 205 A CA -0.022 51.751 52.037 -0.439 0.000 0.786 205 A CB 0.386 18.739 19.000 -1.079 0.000 1.029 205 A HN 0.472 nan 8.150 nan 0.000 0.495 206 K N 0.205 120.457 120.400 -0.247 0.000 2.244 206 K HA 0.022 4.344 4.320 0.003 0.000 0.200 206 K C 0.399 176.943 176.600 -0.094 0.000 1.052 206 K CA 0.627 56.835 56.287 -0.132 0.000 0.980 206 K CB 0.106 32.563 32.500 -0.072 0.000 0.838 206 K HN 0.626 nan 8.250 nan 0.000 0.481 207 N N 0.297 118.956 118.700 -0.068 0.000 2.280 207 N HA 0.100 4.842 4.740 0.003 0.000 0.192 207 N C -0.386 175.257 175.510 0.222 0.000 1.109 207 N CA 0.202 53.301 53.050 0.082 0.000 0.855 207 N CB 0.340 38.914 38.487 0.145 0.000 0.974 207 N HN 0.112 nan 8.380 nan 0.000 0.482 208 F N -2.962 116.981 119.950 -0.013 0.000 2.741 208 F HA 0.417 4.948 4.527 0.006 0.000 0.313 208 F C -1.222 174.586 175.800 0.013 0.000 1.153 208 F CA -1.490 56.509 58.000 -0.001 0.000 0.931 208 F CB 0.817 39.806 39.000 -0.018 0.000 1.335 208 F HN -0.358 nan 8.300 nan 0.000 0.460 209 D N 1.166 121.676 120.400 0.184 0.000 2.441 209 D HA 0.275 4.917 4.640 0.003 0.000 0.221 209 D C 1.310 177.732 176.300 0.203 0.000 1.156 209 D CA 0.441 54.494 54.000 0.089 0.000 0.896 209 D CB 1.342 42.206 40.800 0.106 0.000 1.028 209 D HN 0.861 nan 8.370 nan 0.000 0.509 210 G N 3.631 112.454 108.800 0.038 0.000 2.606 210 G HA2 -0.287 3.675 3.960 0.003 0.000 0.221 210 G HA3 -0.287 3.675 3.960 0.003 0.000 0.221 210 G C 1.586 176.644 174.900 0.264 0.000 1.152 210 G CA 0.692 45.902 45.100 0.182 0.000 0.765 210 G HN 0.571 nan 8.290 nan 0.000 0.595 211 L N -0.348 120.969 121.223 0.157 0.000 2.056 211 L HA 0.001 4.343 4.340 0.003 0.000 0.207 211 L C 2.922 179.876 176.870 0.141 0.000 1.078 211 L CA 1.318 56.238 54.840 0.134 0.000 0.749 211 L CB -0.434 41.675 42.059 0.083 0.000 0.901 211 L HN 0.241 nan 8.230 nan 0.000 0.433 212 R N 0.318 120.910 120.500 0.155 0.000 2.080 212 R HA -0.263 4.079 4.340 0.003 0.000 0.236 212 R C 2.414 178.812 176.300 0.164 0.000 1.137 212 R CA 2.067 58.251 56.100 0.140 0.000 0.943 212 R CB -0.584 29.804 30.300 0.147 0.000 0.846 212 R HN 0.213 nan 8.270 nan 0.000 0.431 213 F N 1.387 121.409 119.950 0.120 0.000 2.120 213 F HA -0.223 4.305 4.527 0.002 0.000 0.300 213 F C 1.918 177.762 175.800 0.074 0.000 1.095 213 F CA 2.333 60.392 58.000 0.099 0.000 1.249 213 F CB -0.587 38.501 39.000 0.145 0.000 0.995 213 F HN 0.039 nan 8.300 nan 0.000 0.480 214 T N 0.681 115.267 114.554 0.052 0.000 2.821 214 T HA -0.123 4.229 4.350 0.003 0.000 0.267 214 T C 2.253 176.895 174.700 -0.096 0.000 1.046 214 T CA 1.233 63.295 62.100 -0.063 0.000 1.139 214 T CB -0.864 68.061 68.868 0.094 0.000 0.871 214 T HN 0.400 nan 8.240 nan 0.000 0.454 215 A N 1.754 124.555 122.820 -0.032 0.000 1.883 215 A HA 0.078 4.400 4.320 0.003 0.000 0.217 215 A C 2.700 180.239 177.584 -0.075 0.000 1.186 215 A CA 1.950 53.971 52.037 -0.027 0.000 0.624 215 A CB -1.252 17.753 19.000 0.007 0.000 0.822 215 A HN 0.516 nan 8.150 nan 0.000 0.444 216 A N -0.245 122.502 122.820 -0.122 0.000 1.908 216 A HA -0.119 4.203 4.320 0.003 0.000 0.218 216 A C 2.194 179.664 177.584 -0.190 0.000 1.181 216 A CA 1.643 53.592 52.037 -0.146 0.000 0.627 216 A CB -0.661 18.242 19.000 -0.160 0.000 0.818 216 A HN 0.500 nan 8.150 nan 0.000 0.445 217 L N -1.219 119.822 121.223 -0.304 0.000 2.017 217 L HA -0.200 4.142 4.340 0.003 0.000 0.208 217 L C 2.914 179.719 176.870 -0.108 0.000 1.073 217 L CA 1.287 55.987 54.840 -0.233 0.000 0.745 217 L CB -0.555 41.338 42.059 -0.276 0.000 0.894 217 L HN 0.328 nan 8.230 nan 0.000 0.432 218 R N 0.154 120.608 120.500 -0.076 0.000 2.096 218 R HA -0.121 4.221 4.340 0.003 0.000 0.235 218 R C 2.574 178.862 176.300 -0.021 0.000 1.127 218 R CA 1.701 57.788 56.100 -0.020 0.000 0.968 218 R CB -0.840 29.464 30.300 0.007 0.000 0.861 218 R HN 0.534 nan 8.270 nan 0.000 0.440 219 S N 0.577 116.256 115.700 -0.035 0.000 2.368 219 S HA -0.107 4.365 4.470 0.003 0.000 0.225 219 S C 0.798 175.384 174.600 -0.024 0.000 1.030 219 S CA 0.499 58.684 58.200 -0.025 0.000 0.999 219 S CB -0.239 62.945 63.200 -0.027 0.000 0.844 219 S HN 0.280 nan 8.310 nan 0.000 0.459 220 E N 1.411 121.588 120.200 -0.038 0.000 2.344 220 E HA 0.119 4.471 4.350 0.003 0.000 0.270 220 E C 0.713 177.301 176.600 -0.020 0.000 1.021 220 E CA -0.086 56.296 56.400 -0.031 0.000 0.887 220 E CB 0.612 30.286 29.700 -0.043 0.000 0.997 220 E HN 0.497 nan 8.360 nan 0.000 0.429 221 E N 2.577 122.770 120.200 -0.012 0.000 2.072 221 E HA -0.214 4.138 4.350 0.003 0.000 0.191 221 E C 1.957 178.554 176.600 -0.004 0.000 0.985 221 E CA 0.754 57.151 56.400 -0.005 0.000 0.801 221 E CB 0.073 29.772 29.700 -0.002 0.000 0.750 221 E HN 0.366 nan 8.360 nan 0.000 0.452 222 R N 0.681 121.177 120.500 -0.006 0.000 2.152 222 R HA -0.100 4.242 4.340 0.003 0.000 0.232 222 R C 1.646 177.944 176.300 -0.004 0.000 1.117 222 R CA 1.783 57.881 56.100 -0.003 0.000 0.981 222 R CB 0.046 30.344 30.300 -0.003 0.000 0.870 222 R HN 0.204 nan 8.270 nan 0.000 0.451 223 T N -3.675 110.873 114.554 -0.011 0.000 3.040 223 T HA 0.156 4.508 4.350 0.003 0.000 0.266 223 T C 1.457 176.152 174.700 -0.008 0.000 1.005 223 T CA -0.408 61.684 62.100 -0.013 0.000 0.906 223 T CB 0.086 68.934 68.868 -0.033 0.000 1.082 223 T HN 0.176 nan 8.240 nan 0.000 0.531 224 R N 1.132 121.632 120.500 0.001 0.000 2.159 224 R HA -0.078 4.264 4.340 0.003 0.000 0.237 224 R C 1.893 178.219 176.300 0.043 0.000 1.131 224 R CA 1.338 57.450 56.100 0.019 0.000 0.982 224 R CB -0.118 30.195 30.300 0.021 0.000 0.868 224 R HN 0.281 nan 8.270 nan 0.000 0.453 225 Q N 0.189 120.008 119.800 0.031 0.000 2.424 225 Q HA 0.013 4.355 4.340 0.003 0.000 0.204 225 Q C 0.120 176.122 176.000 0.003 0.000 0.933 225 Q CA -0.028 55.793 55.803 0.031 0.000 0.929 225 Q CB 0.003 28.755 28.738 0.022 0.000 1.037 225 Q HN 0.184 nan 8.270 nan 0.000 0.511 226 L N 3.486 124.710 121.223 0.002 0.000 2.601 226 L HA 0.057 4.399 4.340 0.003 0.000 0.277 226 L C -2.341 174.516 176.870 -0.023 0.000 1.219 226 L CA -1.151 53.685 54.840 -0.006 0.000 0.915 226 L CB 0.077 42.137 42.059 0.001 0.000 1.160 226 L HN -0.123 nan 8.230 nan 0.000 0.494 227 P HA 0.180 nan 4.420 nan 0.000 0.271 227 P C -1.175 176.110 177.300 -0.024 0.000 1.216 227 P CA -0.077 62.980 63.100 -0.071 0.000 0.771 227 P CB 0.924 32.578 31.700 -0.077 0.000 0.864 228 V N 4.630 124.535 119.914 -0.015 0.000 2.604 228 V HA 0.428 4.550 4.120 0.003 0.000 0.305 228 V C -0.434 175.677 176.094 0.029 0.000 1.043 228 V CA -0.656 61.663 62.300 0.032 0.000 0.888 228 V CB 2.039 33.902 31.823 0.067 0.000 0.995 228 V HN 0.308 nan 8.190 nan 0.000 0.429 229 L N 4.301 125.547 121.223 0.039 0.000 2.343 229 L HA 0.880 5.222 4.340 0.003 0.000 0.278 229 L C 0.057 176.956 176.870 0.048 0.000 0.996 229 L CA -0.318 54.540 54.840 0.031 0.000 0.831 229 L CB 1.194 43.257 42.059 0.007 0.000 1.232 229 L HN 0.779 nan 8.230 nan 0.000 0.413 230 A N 6.166 129.017 122.820 0.053 0.000 2.305 230 A HA 0.755 5.077 4.320 0.003 0.000 0.322 230 A C -0.416 177.190 177.584 0.037 0.000 1.187 230 A CA -0.590 51.481 52.037 0.058 0.000 0.825 230 A CB 0.500 19.541 19.000 0.067 0.000 1.164 230 A HN 0.741 nan 8.150 nan 0.000 0.498 231 M N 3.178 122.796 119.600 0.029 0.000 2.108 231 M HA 0.443 4.925 4.480 0.003 0.000 0.354 231 M C -0.353 175.952 176.300 0.008 0.000 1.229 231 M CA -0.519 54.789 55.300 0.013 0.000 1.081 231 M CB 1.059 33.662 32.600 0.004 0.000 1.606 231 M HN 0.575 nan 8.290 nan 0.000 0.467 232 V N -0.456 119.463 119.914 0.009 0.000 2.823 232 V HA 0.557 4.679 4.120 0.003 0.000 0.312 232 V C -0.762 175.334 176.094 0.002 0.000 1.072 232 V CA -1.039 61.265 62.300 0.007 0.000 0.937 232 V CB 2.002 33.836 31.823 0.017 0.000 1.013 232 V HN 0.748 nan 8.190 nan 0.000 0.430 233 D N 5.029 125.428 120.400 -0.002 0.000 2.382 233 D HA 0.283 4.925 4.640 0.003 0.000 0.259 233 D C -1.072 175.231 176.300 0.004 0.000 1.224 233 D CA -1.701 52.298 54.000 -0.002 0.000 0.894 233 D CB 1.715 42.511 40.800 -0.006 0.000 1.127 233 D HN 0.484 nan 8.370 nan 0.000 0.487 234 P HA -0.081 nan 4.420 nan 0.000 0.221 234 P C 0.034 177.339 177.300 0.009 0.000 1.150 234 P CA 0.653 63.758 63.100 0.010 0.000 0.800 234 P CB 0.373 32.079 31.700 0.009 0.000 0.787 235 D N 0.119 120.523 120.400 0.006 0.000 2.413 235 D HA 0.067 4.709 4.640 0.003 0.000 0.237 235 D C -0.135 176.169 176.300 0.006 0.000 1.171 235 D CA 0.608 54.611 54.000 0.006 0.000 0.839 235 D CB -0.536 40.266 40.800 0.004 0.000 0.950 235 D HN 0.117 nan 8.370 nan 0.000 0.499 236 D N 0.272 120.677 120.400 0.008 0.000 2.364 236 D HA 0.085 4.727 4.640 0.003 0.000 0.251 236 D C 0.979 177.287 176.300 0.014 0.000 1.282 236 D CA -0.417 53.588 54.000 0.009 0.000 0.927 236 D CB 0.554 41.357 40.800 0.006 0.000 1.267 236 D HN -0.144 nan 8.370 nan 0.000 0.531 237 R N 1.659 122.168 120.500 0.015 0.000 2.075 237 R HA -0.018 4.324 4.340 0.003 0.000 0.232 237 R C 1.837 178.151 176.300 0.023 0.000 1.126 237 R CA 1.602 57.713 56.100 0.019 0.000 0.963 237 R CB -0.157 30.154 30.300 0.018 0.000 0.858 237 R HN 0.400 nan 8.270 nan 0.000 0.435 238 G N 0.352 109.165 108.800 0.022 0.000 2.462 238 G HA2 -0.292 3.670 3.960 0.003 0.000 0.220 238 G HA3 -0.292 3.670 3.960 0.003 0.000 0.220 238 G C 1.539 176.454 174.900 0.025 0.000 1.121 238 G CA 0.590 45.705 45.100 0.024 0.000 0.758 238 G HN 0.308 nan 8.290 nan 0.000 0.559 239 R N -0.662 119.851 120.500 0.022 0.000 2.161 239 R HA 0.243 4.585 4.340 0.003 0.000 0.213 239 R C 2.527 178.845 176.300 0.029 0.000 1.055 239 R CA 0.402 56.516 56.100 0.023 0.000 0.996 239 R CB -0.175 30.135 30.300 0.016 0.000 0.901 239 R HN 0.337 nan 8.270 nan 0.000 0.456 240 M N -0.402 119.216 119.600 0.030 0.000 2.077 240 M HA -0.153 4.329 4.480 0.003 0.000 0.261 240 M C 2.121 178.447 176.300 0.042 0.000 1.070 240 M CA 1.426 56.747 55.300 0.036 0.000 1.125 240 M CB -0.150 32.469 32.600 0.032 0.000 1.339 240 M HN 0.009 nan 8.290 nan 0.000 0.409 241 V N 0.723 120.661 119.914 0.040 0.000 2.287 241 V HA -0.313 3.809 4.120 0.003 0.000 0.248 241 V C 2.384 178.504 176.094 0.043 0.000 1.053 241 V CA 1.896 64.223 62.300 0.045 0.000 1.027 241 V CB -0.794 31.056 31.823 0.045 0.000 0.646 241 V HN 0.468 nan 8.190 nan 0.000 0.447 242 K N -0.200 120.224 120.400 0.039 0.000 2.063 242 K HA -0.218 4.104 4.320 0.003 0.000 0.208 242 K C 2.215 178.842 176.600 0.044 0.000 1.048 242 K CA 1.590 57.900 56.287 0.038 0.000 0.928 242 K CB -0.306 32.215 32.500 0.034 0.000 0.713 242 K HN 0.467 nan 8.250 nan 0.000 0.442 243 A N 1.265 124.115 122.820 0.050 0.000 1.858 243 A HA -0.147 4.175 4.320 0.003 0.000 0.216 243 A C 2.106 179.733 177.584 0.072 0.000 1.190 243 A CA 1.304 53.379 52.037 0.062 0.000 0.617 243 A CB -0.668 18.369 19.000 0.063 0.000 0.827 243 A HN 0.297 nan 8.150 nan 0.000 0.443 244 L N -0.719 120.545 121.223 0.070 0.000 2.127 244 L HA -0.219 4.123 4.340 0.003 0.000 0.211 244 L C 2.565 179.463 176.870 0.047 0.000 1.089 244 L CA 1.605 56.491 54.840 0.078 0.000 0.757 244 L CB -0.515 41.587 42.059 0.071 0.000 0.899 244 L HN 0.497 nan 8.230 nan 0.000 0.434 245 E N 0.275 120.496 120.200 0.036 0.000 2.152 245 E HA -0.184 4.168 4.350 0.003 0.000 0.192 245 E C 2.181 178.788 176.600 0.011 0.000 0.983 245 E CA 1.280 57.689 56.400 0.014 0.000 0.818 245 E CB -0.047 29.665 29.700 0.020 0.000 0.758 245 E HN 0.659 nan 8.360 nan 0.000 0.467 246 I N -3.423 117.166 120.570 0.032 0.000 2.928 246 I HA 0.176 4.348 4.170 0.003 0.000 0.266 246 I C 1.252 177.398 176.117 0.048 0.000 1.234 246 I CA 1.017 62.338 61.300 0.034 0.000 1.483 246 I CB 0.283 38.309 38.000 0.043 0.000 1.097 246 I HN 0.095 nan 8.210 nan 0.000 0.455 247 G N 1.203 110.050 108.800 0.078 0.000 2.165 247 G HA2 -0.107 3.855 3.960 0.003 0.000 0.144 247 G HA3 -0.107 3.855 3.960 0.003 0.000 0.144 247 G C -0.130 174.945 174.900 0.292 0.000 1.049 247 G CA -0.182 45.012 45.100 0.156 0.000 0.741 247 G HN 0.162 nan 8.290 nan 0.000 0.493 248 V N 0.855 120.898 119.914 0.215 0.000 2.572 248 V HA 0.151 4.273 4.120 0.003 0.000 0.291 248 V C 1.634 177.873 176.094 0.242 0.000 1.039 248 V CA 0.763 63.176 62.300 0.188 0.000 1.055 248 V CB 1.136 33.035 31.823 0.127 0.000 0.969 248 V HN 0.418 nan 8.190 nan 0.000 0.482 249 N N 2.652 121.416 118.700 0.106 0.000 2.270 249 N HA -0.001 4.741 4.740 0.003 0.000 0.181 249 N C 0.028 175.565 175.510 0.045 0.000 1.016 249 N CA 0.902 53.934 53.050 -0.029 0.000 0.870 249 N CB 0.118 38.466 38.487 -0.231 0.000 0.979 249 N HN 0.763 nan 8.380 nan 0.000 0.431 250 D N -1.561 118.869 120.400 0.050 0.000 2.648 250 D HA 0.379 5.021 4.640 0.003 0.000 0.244 250 D C -1.599 174.730 176.300 0.048 0.000 1.244 250 D CA -0.541 53.488 54.000 0.049 0.000 0.772 250 D CB 1.495 42.308 40.800 0.021 0.000 1.379 250 D HN -0.207 nan 8.370 nan 0.000 0.428 251 I N 1.936 122.535 120.570 0.047 0.000 2.465 251 I HA 0.419 4.591 4.170 0.003 0.000 0.291 251 I C -0.658 175.478 176.117 0.031 0.000 1.014 251 I CA -0.698 60.627 61.300 0.042 0.000 1.093 251 I CB 1.742 39.770 38.000 0.047 0.000 1.267 251 I HN 0.207 nan 8.210 nan 0.000 0.431 252 L N 5.068 126.305 121.223 0.024 0.000 2.341 252 L HA 0.426 4.768 4.340 0.003 0.000 0.278 252 L C -0.051 176.827 176.870 0.013 0.000 1.005 252 L CA -0.224 54.624 54.840 0.014 0.000 0.818 252 L CB 1.990 44.053 42.059 0.006 0.000 1.259 252 L HN 0.504 nan 8.230 nan 0.000 0.418 253 S N 2.544 118.250 115.700 0.011 0.000 2.565 253 S HA 0.423 4.895 4.470 0.003 0.000 0.274 253 S C -0.032 174.569 174.600 0.002 0.000 1.309 253 S CA -0.599 57.606 58.200 0.008 0.000 1.043 253 S CB 0.672 63.879 63.200 0.011 0.000 0.939 253 S HN 0.430 nan 8.310 nan 0.000 0.504 254 R N 2.889 123.389 120.500 -0.001 0.000 2.441 254 R HA 0.334 4.676 4.340 0.003 0.000 0.284 254 R C -2.176 174.121 176.300 -0.004 0.000 1.070 254 R CA -1.476 54.621 56.100 -0.005 0.000 1.047 254 R CB 0.148 30.443 30.300 -0.008 0.000 1.016 254 R HN 0.435 nan 8.270 nan 0.000 0.477 255 P HA 0.132 nan 4.420 nan 0.000 0.276 255 P C -0.443 176.851 177.300 -0.009 0.000 1.244 255 P CA -0.363 62.732 63.100 -0.008 0.000 0.801 255 P CB 0.730 32.425 31.700 -0.008 0.000 1.006 256 I N 2.187 122.751 120.570 -0.010 0.000 2.363 256 I HA 0.058 4.230 4.170 0.003 0.000 0.292 256 I C 0.891 176.999 176.117 -0.014 0.000 1.075 256 I CA -0.191 61.103 61.300 -0.011 0.000 1.333 256 I CB -0.893 37.101 38.000 -0.011 0.000 1.415 256 I HN 0.349 nan 8.210 nan 0.000 0.502 257 D N 9.956 130.345 120.400 -0.018 0.000 2.371 257 D HA 0.100 4.742 4.640 0.003 0.000 0.256 257 D C -1.639 174.646 176.300 -0.024 0.000 1.193 257 D CA -1.650 52.336 54.000 -0.024 0.000 0.881 257 D CB 1.789 42.569 40.800 -0.033 0.000 1.143 257 D HN 0.212 nan 8.370 nan 0.000 0.473 258 P HA -0.103 nan 4.420 nan 0.000 0.217 258 P C 1.179 178.466 177.300 -0.022 0.000 1.150 258 P CA 1.138 64.227 63.100 -0.018 0.000 0.832 258 P CB 0.316 32.008 31.700 -0.014 0.000 0.787 259 Q N -0.391 119.391 119.800 -0.030 0.000 2.123 259 Q HA -0.167 4.175 4.340 0.003 0.000 0.199 259 Q C 2.246 178.220 176.000 -0.043 0.000 0.966 259 Q CA 1.079 56.860 55.803 -0.037 0.000 0.845 259 Q CB -0.384 28.324 28.738 -0.050 0.000 0.907 259 Q HN 0.413 nan 8.270 nan 0.000 0.439 260 E N 0.911 121.082 120.200 -0.050 0.000 2.110 260 E HA -0.216 4.135 4.350 0.003 0.000 0.193 260 E C 2.007 178.586 176.600 -0.035 0.000 0.988 260 E CA 0.674 57.043 56.400 -0.051 0.000 0.804 260 E CB 0.019 29.688 29.700 -0.052 0.000 0.745 260 E HN 0.172 nan 8.360 nan 0.000 0.458 261 L N 0.636 121.841 121.223 -0.030 0.000 2.017 261 L HA -0.151 4.191 4.340 0.003 0.000 0.208 261 L C 2.245 179.097 176.870 -0.031 0.000 1.073 261 L CA 1.954 56.777 54.840 -0.029 0.000 0.745 261 L CB -0.706 41.337 42.059 -0.025 0.000 0.894 261 L HN 0.026 nan 8.230 nan 0.000 0.432 262 S N 0.083 115.773 115.700 -0.017 0.000 2.354 262 S HA -0.223 4.249 4.470 0.003 0.000 0.219 262 S C 2.108 176.711 174.600 0.005 0.000 1.035 262 S CA 1.414 59.618 58.200 0.007 0.000 1.037 262 S CB -0.925 62.289 63.200 0.023 0.000 0.956 262 S HN 0.699 nan 8.310 nan 0.000 0.428 263 A N 1.834 124.649 122.820 -0.010 0.000 1.892 263 A HA -0.203 4.119 4.320 0.003 0.000 0.218 263 A C 2.165 179.743 177.584 -0.010 0.000 1.188 263 A CA 1.816 53.846 52.037 -0.013 0.000 0.631 263 A CB -0.594 18.386 19.000 -0.033 0.000 0.822 263 A HN 0.458 nan 8.150 nan 0.000 0.447 264 R N -1.028 119.461 120.500 -0.017 0.000 2.115 264 R HA -0.023 4.319 4.340 0.003 0.000 0.230 264 R C 1.985 178.270 176.300 -0.025 0.000 1.111 264 R CA 1.226 57.317 56.100 -0.015 0.000 0.976 264 R CB -0.407 29.886 30.300 -0.012 0.000 0.870 264 R HN 0.405 nan 8.270 nan 0.000 0.445 265 V N 1.330 121.217 119.914 -0.045 0.000 2.427 265 V HA -0.235 3.887 4.120 0.003 0.000 0.248 265 V C 2.329 178.396 176.094 -0.045 0.000 1.051 265 V CA 1.562 63.811 62.300 -0.086 0.000 1.048 265 V CB -0.390 31.316 31.823 -0.195 0.000 0.666 265 V HN 0.282 nan 8.190 nan 0.000 0.456 266 K N 0.013 120.420 120.400 0.012 0.000 2.001 266 K HA -0.226 4.096 4.320 0.003 0.000 0.214 266 K C 2.236 178.853 176.600 0.028 0.000 1.050 266 K CA 2.266 58.590 56.287 0.063 0.000 0.934 266 K CB -0.461 32.076 32.500 0.061 0.000 0.718 266 K HN 0.455 nan 8.250 nan 0.000 0.443 267 T N 1.380 115.939 114.554 0.008 0.000 2.665 267 T HA -0.165 4.187 4.350 0.003 0.000 0.268 267 T C 1.814 176.512 174.700 -0.004 0.000 1.035 267 T CA 1.415 63.515 62.100 0.001 0.000 1.151 267 T CB -0.195 68.672 68.868 -0.001 0.000 0.862 267 T HN 0.301 nan 8.240 nan 0.000 0.438 268 Q N 0.167 119.958 119.800 -0.015 0.000 2.167 268 Q HA 0.097 4.439 4.340 0.003 0.000 0.202 268 Q C 2.364 178.357 176.000 -0.012 0.000 0.970 268 Q CA 0.972 56.758 55.803 -0.028 0.000 0.855 268 Q CB -0.439 28.272 28.738 -0.045 0.000 0.911 268 Q HN 0.547 nan 8.270 nan 0.000 0.438 269 I N 0.393 120.967 120.570 0.007 0.000 2.333 269 I HA -0.263 3.909 4.170 0.003 0.000 0.246 269 I C 2.654 178.798 176.117 0.044 0.000 1.106 269 I CA 0.870 62.189 61.300 0.031 0.000 1.411 269 I CB -0.117 37.921 38.000 0.063 0.000 1.082 269 I HN 0.213 nan 8.210 nan 0.000 0.420 270 Q N 0.706 120.530 119.800 0.039 0.000 2.135 270 Q HA -0.245 4.097 4.340 0.003 0.000 0.204 270 Q C 2.404 178.446 176.000 0.070 0.000 0.981 270 Q CA 1.509 57.335 55.803 0.038 0.000 0.856 270 Q CB 0.018 28.762 28.738 0.009 0.000 0.902 270 Q HN 0.237 nan 8.270 nan 0.000 0.425 271 R N 0.581 121.116 120.500 0.059 0.000 2.066 271 R HA -0.096 4.246 4.340 0.003 0.000 0.232 271 R C 2.204 178.574 176.300 0.117 0.000 1.131 271 R CA 1.416 57.576 56.100 0.100 0.000 0.955 271 R CB -0.360 29.962 30.300 0.036 0.000 0.851 271 R HN 0.255 nan 8.270 nan 0.000 0.432 272 K N 0.688 121.122 120.400 0.056 0.000 2.057 272 K HA -0.138 4.184 4.320 0.003 0.000 0.207 272 K C 2.052 178.694 176.600 0.071 0.000 1.049 272 K CA 1.253 57.565 56.287 0.042 0.000 0.931 272 K CB -0.005 32.506 32.500 0.019 0.000 0.714 272 K HN 0.110 nan 8.250 nan 0.000 0.440 273 R N -0.583 119.970 120.500 0.088 0.000 2.096 273 R HA -0.180 4.162 4.340 0.003 0.000 0.235 273 R C 2.352 178.749 176.300 0.162 0.000 1.127 273 R CA 1.491 57.653 56.100 0.103 0.000 0.968 273 R CB -0.574 29.777 30.300 0.084 0.000 0.861 273 R HN 0.306 nan 8.270 nan 0.000 0.440 274 Y N 1.878 122.205 120.300 0.044 0.000 2.207 274 Y HA -0.229 4.324 4.550 0.004 0.000 0.287 274 Y C 2.214 178.198 175.900 0.141 0.000 1.156 274 Y CA 1.595 59.740 58.100 0.076 0.000 1.182 274 Y CB -0.485 38.004 38.460 0.048 0.000 0.979 274 Y HN -0.085 nan 8.280 nan 0.000 0.521 275 T N 0.046 114.590 114.554 -0.017 0.000 2.737 275 T HA -0.141 4.211 4.350 0.003 0.000 0.265 275 T C 1.392 176.045 174.700 -0.079 0.000 1.038 275 T CA 1.554 63.587 62.100 -0.112 0.000 1.144 275 T CB -0.304 68.550 68.868 -0.022 0.000 0.866 275 T HN 0.313 nan 8.240 nan 0.000 0.434 276 D N 0.159 120.557 120.400 -0.003 0.000 2.144 276 D HA -0.080 4.562 4.640 0.003 0.000 0.199 276 D C 1.620 177.919 176.300 -0.001 0.000 0.984 276 D CA 0.822 54.822 54.000 -0.000 0.000 0.834 276 D CB -0.381 40.440 40.800 0.035 0.000 0.955 276 D HN 0.489 nan 8.370 nan 0.000 0.465 277 Y N 1.161 121.406 120.300 -0.093 0.000 2.224 277 Y HA -0.137 4.415 4.550 0.003 0.000 0.289 277 Y C 1.999 177.807 175.900 -0.153 0.000 1.146 277 Y CA 1.271 59.318 58.100 -0.089 0.000 1.182 277 Y CB -0.288 38.159 38.460 -0.023 0.000 0.983 277 Y HN -0.068 nan 8.280 nan 0.000 0.524 278 L N -0.280 120.782 121.223 -0.268 0.000 2.072 278 L HA -0.154 4.188 4.340 0.003 0.000 0.205 278 L C 2.699 179.388 176.870 -0.302 0.000 1.079 278 L CA 1.155 55.774 54.840 -0.368 0.000 0.752 278 L CB -0.527 41.342 42.059 -0.316 0.000 0.906 278 L HN 0.109 nan 8.230 nan 0.000 0.436 279 R N 0.426 120.793 120.500 -0.221 0.000 2.091 279 R HA -0.180 4.162 4.340 0.003 0.000 0.238 279 R C 1.884 178.022 176.300 -0.271 0.000 1.136 279 R CA 1.951 57.937 56.100 -0.190 0.000 0.959 279 R CB -0.605 29.618 30.300 -0.128 0.000 0.856 279 R HN 0.476 nan 8.270 nan 0.000 0.437 280 N N 0.231 118.720 118.700 -0.351 0.000 2.396 280 N HA -0.073 4.669 4.740 0.003 0.000 0.180 280 N C 1.396 176.465 175.510 -0.735 0.000 1.028 280 N CA 0.489 53.153 53.050 -0.643 0.000 0.893 280 N CB -0.011 38.154 38.487 -0.538 0.000 0.967 280 N HN 0.162 nan 8.380 nan 0.000 0.440 281 N N 0.763 119.158 118.700 -0.508 0.000 2.080 281 N HA -0.018 4.724 4.740 0.003 0.000 0.189 281 N C 1.454 176.810 175.510 -0.256 0.000 1.036 281 N CA 0.808 53.628 53.050 -0.383 0.000 0.846 281 N CB -0.286 37.933 38.487 -0.447 0.000 1.015 281 N HN 0.231 nan 8.380 nan 0.000 0.423 282 L N 0.597 121.675 121.223 -0.241 0.000 2.362 282 L HA -0.127 4.215 4.340 0.003 0.000 0.219 282 L C 1.166 177.962 176.870 -0.124 0.000 1.134 282 L CA 0.819 55.566 54.840 -0.154 0.000 0.807 282 L CB -0.191 41.788 42.059 -0.133 0.000 0.927 282 L HN 0.046 nan 8.230 nan 0.000 0.447 283 D N -1.621 118.676 120.400 -0.172 0.000 2.290 283 D HA -0.084 4.558 4.640 0.003 0.000 0.224 283 D C 2.150 178.469 176.300 0.033 0.000 0.967 283 D CA 0.889 54.839 54.000 -0.083 0.000 0.893 283 D CB -0.146 40.591 40.800 -0.105 0.000 1.037 283 D HN 0.211 nan 8.370 nan 0.000 0.477 284 H N 0.542 119.579 119.070 -0.055 0.000 2.421 284 H HA 0.067 4.625 4.556 0.003 0.000 0.298 284 H C 2.044 177.347 175.328 -0.042 0.000 1.087 284 H CA 0.835 56.857 56.048 -0.043 0.000 1.330 284 H CB -0.473 29.263 29.762 -0.043 0.000 1.388 284 H HN -0.003 nan 8.280 nan 0.000 0.526 285 S N 0.359 116.091 115.700 0.054 0.000 2.447 285 S HA -0.012 4.460 4.470 0.003 0.000 0.233 285 S C 2.142 176.744 174.600 0.002 0.000 1.006 285 S CA 0.398 58.605 58.200 0.012 0.000 0.957 285 S CB -0.089 63.097 63.200 -0.024 0.000 0.773 285 S HN 0.312 nan 8.310 nan 0.000 0.507 286 L N 0.974 122.200 121.223 0.004 0.000 2.552 286 L HA 0.107 4.449 4.340 0.003 0.000 0.227 286 L C 0.860 177.731 176.870 0.002 0.000 1.146 286 L CA 0.459 55.297 54.840 -0.003 0.000 0.858 286 L CB -0.322 41.734 42.059 -0.004 0.000 0.969 286 L HN 0.290 nan 8.230 nan 0.000 0.451 287 E N 0.580 120.789 120.200 0.014 0.000 2.392 287 E HA 0.209 4.561 4.350 0.003 0.000 0.256 287 E C -0.719 175.875 176.600 -0.010 0.000 1.145 287 E CA -0.337 56.066 56.400 0.004 0.000 0.929 287 E CB 1.227 30.930 29.700 0.005 0.000 0.998 287 E HN -0.148 nan 8.360 nan 0.000 0.442 288 L N 2.100 123.314 121.223 -0.015 0.000 2.492 288 L HA 0.340 4.682 4.340 0.003 0.000 0.258 288 L C 0.048 176.906 176.870 -0.021 0.000 1.028 288 L CA -0.004 54.821 54.840 -0.026 0.000 0.900 288 L CB 0.354 42.397 42.059 -0.026 0.000 1.191 288 L HN 0.653 nan 8.230 nan 0.000 0.459 289 A N 3.547 126.356 122.820 -0.019 0.000 1.835 289 A HA 0.058 4.379 4.320 0.003 0.000 0.213 289 A C 1.377 178.964 177.584 0.005 0.000 1.210 289 A CA 1.638 53.674 52.037 -0.002 0.000 0.605 289 A CB -0.080 18.925 19.000 0.008 0.000 0.860 289 A HN 0.421 nan 8.150 nan 0.000 0.447 290 V N 0.226 120.128 119.914 -0.021 0.000 3.643 290 V HA 0.098 4.220 4.120 0.003 0.000 0.280 290 V C 1.050 177.093 176.094 -0.085 0.000 1.351 290 V CA 1.218 63.510 62.300 -0.013 0.000 1.073 290 V CB -0.001 31.787 31.823 -0.058 0.000 0.863 290 V HN 0.781 nan 8.190 nan 0.000 0.436 291 T N -2.687 111.789 114.554 -0.131 0.000 2.949 291 T HA 0.533 4.885 4.350 0.003 0.000 0.287 291 T C -0.787 173.866 174.700 -0.078 0.000 1.034 291 T CA -0.610 61.384 62.100 -0.177 0.000 1.018 291 T CB 2.375 71.087 68.868 -0.261 0.000 1.135 291 T HN 0.122 nan 8.240 nan 0.000 0.532 292 D N -0.400 119.964 120.400 -0.060 0.000 2.210 292 D HA 0.239 4.881 4.640 0.003 0.000 0.249 292 D C 1.090 177.376 176.300 -0.023 0.000 1.078 292 D CA -0.477 53.508 54.000 -0.025 0.000 0.875 292 D CB 1.783 42.581 40.800 -0.002 0.000 1.175 292 D HN 0.683 nan 8.370 nan 0.000 0.440 293 Q N 2.580 122.372 119.800 -0.014 0.000 2.049 293 Q HA -0.077 4.264 4.340 0.003 0.000 0.198 293 Q C 1.671 177.675 176.000 0.007 0.000 0.971 293 Q CA 0.801 56.599 55.803 -0.008 0.000 0.833 293 Q CB -0.044 28.692 28.738 -0.004 0.000 0.896 293 Q HN 0.643 nan 8.270 nan 0.000 0.434 294 L N 0.363 121.598 121.223 0.021 0.000 1.994 294 L HA -0.164 4.178 4.340 0.003 0.000 0.208 294 L C 2.434 179.339 176.870 0.058 0.000 1.071 294 L CA 2.649 57.516 54.840 0.044 0.000 0.745 294 L CB -0.822 41.272 42.059 0.058 0.000 0.892 294 L HN 0.507 nan 8.230 nan 0.000 0.431 295 T N -4.656 109.942 114.554 0.075 0.000 3.044 295 T HA 0.288 4.640 4.350 0.003 0.000 0.255 295 T C 1.575 176.306 174.700 0.052 0.000 1.073 295 T CA 0.579 62.741 62.100 0.104 0.000 1.125 295 T CB 0.066 69.059 68.868 0.208 0.000 0.908 295 T HN 0.650 nan 8.240 nan 0.000 0.480 296 G N 1.384 110.192 108.800 0.013 0.000 2.199 296 G HA2 -0.218 3.744 3.960 0.003 0.000 0.254 296 G HA3 -0.218 3.744 3.960 0.003 0.000 0.254 296 G C 0.053 174.908 174.900 -0.074 0.000 0.982 296 G CA 0.275 45.351 45.100 -0.039 0.000 0.632 296 G HN 0.647 nan 8.290 nan 0.000 0.529 297 L N 0.355 121.576 121.223 -0.002 0.000 2.472 297 L HA 0.450 4.792 4.340 0.003 0.000 0.260 297 L C 1.354 178.190 176.870 -0.056 0.000 1.209 297 L CA -0.964 53.890 54.840 0.023 0.000 0.817 297 L CB 0.187 42.345 42.059 0.164 0.000 1.106 297 L HN 0.214 nan 8.230 nan 0.000 0.479 298 H N 0.034 119.111 119.070 0.012 0.000 2.852 298 H HA 0.037 4.595 4.556 0.003 0.000 0.362 298 H C -0.054 175.308 175.328 0.056 0.000 1.122 298 H CA -0.077 55.964 56.048 -0.013 0.000 1.419 298 H CB 0.263 30.019 29.762 -0.009 0.000 1.401 298 H HN 0.532 nan 8.280 nan 0.000 0.609 299 N N 0.511 119.308 118.700 0.162 0.000 2.413 299 N HA 0.074 4.816 4.740 0.003 0.000 0.266 299 N C 1.104 176.717 175.510 0.171 0.000 1.238 299 N CA -0.752 52.371 53.050 0.121 0.000 0.972 299 N CB 0.706 39.230 38.487 0.063 0.000 1.210 299 N HN 0.600 nan 8.380 nan 0.000 0.547 300 R N -0.334 120.230 120.500 0.106 0.000 2.081 300 R HA -0.105 4.237 4.340 0.003 0.000 0.235 300 R C 2.111 178.482 176.300 0.117 0.000 1.131 300 R CA 1.300 57.472 56.100 0.120 0.000 0.960 300 R CB -0.167 30.137 30.300 0.008 0.000 0.856 300 R HN 0.727 nan 8.270 nan 0.000 0.436 301 R N -0.738 119.817 120.500 0.093 0.000 2.080 301 R HA -0.245 4.097 4.340 0.003 0.000 0.236 301 R C 2.168 178.537 176.300 0.115 0.000 1.137 301 R CA 2.116 58.266 56.100 0.084 0.000 0.943 301 R CB -0.677 29.668 30.300 0.075 0.000 0.846 301 R HN 0.381 nan 8.270 nan 0.000 0.431 302 Y N 0.596 120.930 120.300 0.057 0.000 2.181 302 Y HA -0.263 4.289 4.550 0.003 0.000 0.288 302 Y C 2.377 178.293 175.900 0.028 0.000 1.146 302 Y CA 2.171 60.303 58.100 0.055 0.000 1.164 302 Y CB -0.192 38.336 38.460 0.113 0.000 0.982 302 Y HN 0.124 nan 8.280 nan 0.000 0.515 303 M N 0.147 119.850 119.600 0.172 0.000 2.108 303 M HA -0.207 4.275 4.480 0.003 0.000 0.261 303 M C 2.191 178.473 176.300 -0.030 0.000 1.066 303 M CA 2.649 57.989 55.300 0.067 0.000 1.107 303 M CB -1.044 31.644 32.600 0.147 0.000 1.356 303 M HN 0.533 nan 8.290 nan 0.000 0.406 304 T N -2.212 112.347 114.554 0.008 0.000 2.821 304 T HA -0.021 4.331 4.350 0.003 0.000 0.267 304 T C 1.991 176.653 174.700 -0.064 0.000 1.046 304 T CA 1.468 63.566 62.100 -0.005 0.000 1.139 304 T CB -1.390 67.497 68.868 0.031 0.000 0.871 304 T HN 0.491 nan 8.240 nan 0.000 0.454 305 G N 0.933 109.668 108.800 -0.108 0.000 2.469 305 G HA2 -0.221 3.741 3.960 0.003 0.000 0.219 305 G HA3 -0.221 3.741 3.960 0.003 0.000 0.219 305 G C 1.788 176.570 174.900 -0.198 0.000 1.150 305 G CA 0.736 45.745 45.100 -0.152 0.000 0.763 305 G HN 0.467 nan 8.290 nan 0.000 0.561 306 Q N -0.595 119.033 119.800 -0.286 0.000 2.096 306 Q HA 0.082 4.424 4.340 0.003 0.000 0.197 306 Q C 2.583 178.501 176.000 -0.137 0.000 0.964 306 Q CA 0.467 56.118 55.803 -0.253 0.000 0.838 306 Q CB -0.459 28.079 28.738 -0.334 0.000 0.906 306 Q HN 0.444 nan 8.270 nan 0.000 0.444 307 L N 1.786 122.946 121.223 -0.106 0.000 2.191 307 L HA -0.164 4.178 4.340 0.003 0.000 0.212 307 L C 1.377 178.214 176.870 -0.054 0.000 1.103 307 L CA 1.711 56.513 54.840 -0.064 0.000 0.769 307 L CB -0.435 41.599 42.059 -0.043 0.000 0.908 307 L HN 0.038 nan 8.230 nan 0.000 0.438 308 D N -1.234 119.131 120.400 -0.059 0.000 2.103 308 D HA -0.101 4.541 4.640 0.003 0.000 0.199 308 D C 2.250 178.522 176.300 -0.046 0.000 0.978 308 D CA 1.516 55.489 54.000 -0.045 0.000 0.829 308 D CB 0.028 40.802 40.800 -0.043 0.000 0.981 308 D HN 0.303 nan 8.370 nan 0.000 0.464 309 S N 0.339 116.004 115.700 -0.058 0.000 2.383 309 S HA -0.037 4.435 4.470 0.003 0.000 0.227 309 S C 2.206 176.780 174.600 -0.042 0.000 1.026 309 S CA 0.418 58.588 58.200 -0.049 0.000 0.981 309 S CB -0.106 63.059 63.200 -0.058 0.000 0.818 309 S HN 0.218 nan 8.310 nan 0.000 0.472 310 L N 0.887 122.081 121.223 -0.048 0.000 2.027 310 L HA -0.059 4.283 4.340 0.003 0.000 0.206 310 L C 2.364 179.215 176.870 -0.032 0.000 1.074 310 L CA 0.937 55.753 54.840 -0.039 0.000 0.745 310 L CB -0.590 41.444 42.059 -0.042 0.000 0.898 310 L HN 0.194 nan 8.230 nan 0.000 0.433 311 V N 0.014 119.908 119.914 -0.032 0.000 2.427 311 V HA -0.293 3.829 4.120 0.003 0.000 0.248 311 V C 2.527 178.607 176.094 -0.023 0.000 1.051 311 V CA 1.781 64.065 62.300 -0.027 0.000 1.048 311 V CB -0.464 31.342 31.823 -0.027 0.000 0.666 311 V HN 0.425 nan 8.190 nan 0.000 0.456 312 K N 0.548 120.935 120.400 -0.023 0.000 2.009 312 K HA -0.256 4.066 4.320 0.003 0.000 0.210 312 K C 2.379 178.969 176.600 -0.017 0.000 1.049 312 K CA 2.039 58.314 56.287 -0.019 0.000 0.929 312 K CB -0.264 32.224 32.500 -0.020 0.000 0.714 312 K HN 0.306 nan 8.250 nan 0.000 0.440 313 R N 0.083 120.572 120.500 -0.019 0.000 2.127 313 R HA -0.142 4.200 4.340 0.003 0.000 0.238 313 R C 2.037 178.328 176.300 -0.014 0.000 1.134 313 R CA 1.398 57.488 56.100 -0.016 0.000 0.975 313 R CB -0.315 29.975 30.300 -0.018 0.000 0.865 313 R HN 0.331 nan 8.270 nan 0.000 0.447 314 A N 0.202 123.013 122.820 -0.016 0.000 1.877 314 A HA -0.178 4.144 4.320 0.003 0.000 0.216 314 A C 2.250 179.827 177.584 -0.012 0.000 1.186 314 A CA 2.060 54.088 52.037 -0.015 0.000 0.620 314 A CB -1.128 17.861 19.000 -0.018 0.000 0.822 314 A HN 0.641 nan 8.150 nan 0.000 0.443 315 T N -1.767 112.780 114.554 -0.011 0.000 2.915 315 T HA 0.036 4.388 4.350 0.003 0.000 0.269 315 T C 1.349 176.046 174.700 -0.005 0.000 1.071 315 T CA 1.248 63.344 62.100 -0.007 0.000 1.132 315 T CB -0.440 68.424 68.868 -0.006 0.000 0.878 315 T HN 0.260 nan 8.240 nan 0.000 0.479 316 L N 1.436 122.655 121.223 -0.007 0.000 2.645 316 L HA 0.387 4.729 4.340 0.003 0.000 0.234 316 L C 1.139 178.006 176.870 -0.005 0.000 1.165 316 L CA -0.025 54.812 54.840 -0.006 0.000 0.944 316 L CB -0.986 41.069 42.059 -0.007 0.000 1.149 316 L HN 0.636 nan 8.230 nan 0.000 0.446 317 G N -0.332 108.464 108.800 -0.006 0.000 3.399 317 G HA2 0.230 4.192 3.960 0.003 0.000 0.685 317 G HA3 0.230 4.192 3.960 0.003 0.000 0.685 317 G C -0.106 174.790 174.900 -0.007 0.000 0.952 317 G CA -0.512 44.585 45.100 -0.005 0.000 0.793 317 G HN 0.685 nan 8.290 nan 0.000 0.492 318 G N 1.660 110.455 108.800 -0.007 0.000 2.359 318 G HA2 0.484 4.446 3.960 0.003 0.000 0.303 318 G HA3 0.484 4.446 3.960 0.003 0.000 0.303 318 G C -0.789 174.105 174.900 -0.010 0.000 1.293 318 G CA -0.016 45.079 45.100 -0.009 0.000 0.964 318 G HN 1.003 nan 8.290 nan 0.000 0.531 319 D N 2.453 122.846 120.400 -0.011 0.000 2.487 319 D HA 0.341 4.983 4.640 0.003 0.000 0.243 319 D C -1.482 174.809 176.300 -0.014 0.000 1.154 319 D CA 0.030 54.023 54.000 -0.012 0.000 0.876 319 D CB 1.066 41.859 40.800 -0.012 0.000 1.161 319 D HN 0.282 nan 8.370 nan 0.000 0.478 320 P HA 0.088 nan 4.420 nan 0.000 0.272 320 P C -0.537 176.752 177.300 -0.019 0.000 1.230 320 P CA -0.376 62.714 63.100 -0.018 0.000 0.788 320 P CB 0.891 32.581 31.700 -0.018 0.000 0.949 321 V N 0.801 120.702 119.914 -0.022 0.000 2.735 321 V HA 0.441 4.563 4.120 0.003 0.000 0.310 321 V C 0.247 176.326 176.094 -0.025 0.000 1.061 321 V CA -0.468 61.818 62.300 -0.023 0.000 0.913 321 V CB 1.877 33.684 31.823 -0.027 0.000 1.005 321 V HN 0.540 nan 8.190 nan 0.000 0.428 322 S N 1.687 117.373 115.700 -0.023 0.000 2.607 322 S HA 0.915 5.387 4.470 0.003 0.000 0.303 322 S C -0.298 174.286 174.600 -0.027 0.000 1.086 322 S CA -0.385 57.800 58.200 -0.024 0.000 0.995 322 S CB 1.899 65.088 63.200 -0.018 0.000 1.084 322 S HN 1.189 nan 8.310 nan 0.000 0.507 323 A N 1.827 124.628 122.820 -0.031 0.000 2.374 323 A HA 0.758 5.080 4.320 0.003 0.000 0.305 323 A C -1.643 175.920 177.584 -0.035 0.000 1.053 323 A CA -0.506 51.506 52.037 -0.041 0.000 0.726 323 A CB 0.598 19.561 19.000 -0.062 0.000 1.229 323 A HN 0.536 nan 8.150 nan 0.000 0.431 324 L N 1.999 123.206 121.223 -0.027 0.000 2.309 324 L HA 0.609 4.951 4.340 0.003 0.000 0.282 324 L C -0.582 176.270 176.870 -0.029 0.000 1.036 324 L CA -0.441 54.391 54.840 -0.013 0.000 0.806 324 L CB 1.447 43.514 42.059 0.013 0.000 1.220 324 L HN 0.647 nan 8.230 nan 0.000 0.429 325 L N 5.407 126.614 121.223 -0.027 0.000 2.343 325 L HA 0.613 4.955 4.340 0.003 0.000 0.278 325 L C -0.871 176.015 176.870 0.026 0.000 0.996 325 L CA -0.062 54.754 54.840 -0.041 0.000 0.831 325 L CB 1.019 43.024 42.059 -0.091 0.000 1.232 325 L HN 0.409 nan 8.230 nan 0.000 0.413 326 I N 4.369 124.992 120.570 0.088 0.000 2.378 326 I HA 0.411 4.583 4.170 0.003 0.000 0.291 326 I C -0.860 175.316 176.117 0.098 0.000 0.992 326 I CA -0.533 60.835 61.300 0.113 0.000 1.154 326 I CB 1.898 40.025 38.000 0.212 0.000 1.315 326 I HN 0.503 nan 8.210 nan 0.000 0.448 327 D N 7.550 127.959 120.400 0.013 0.000 2.593 327 D HA 0.402 5.044 4.640 0.003 0.000 0.251 327 D C -0.477 175.756 176.300 -0.110 0.000 1.140 327 D CA -0.438 53.543 54.000 -0.032 0.000 0.855 327 D CB 1.874 42.659 40.800 -0.026 0.000 1.267 327 D HN 0.318 nan 8.370 nan 0.000 0.532 328 I N 2.889 123.357 120.570 -0.170 0.000 2.556 328 I HA 0.013 4.185 4.170 0.003 0.000 0.284 328 I C 0.511 176.571 176.117 -0.095 0.000 1.114 328 I CA -0.196 60.983 61.300 -0.202 0.000 1.418 328 I CB 0.621 38.451 38.000 -0.283 0.000 1.394 328 I HN 0.177 nan 8.210 nan 0.000 0.552 329 D N 6.928 127.265 120.400 -0.105 0.000 2.350 329 D HA 0.130 4.772 4.640 0.003 0.000 0.249 329 D C 0.257 176.558 176.300 0.001 0.000 1.119 329 D CA 0.025 53.906 54.000 -0.197 0.000 0.886 329 D CB 0.771 41.430 40.800 -0.235 0.000 1.195 329 D HN 0.350 nan 8.370 nan 0.000 0.437 330 F N 0.419 120.401 119.950 0.053 0.000 3.093 330 F HA -0.262 4.267 4.527 0.003 0.000 0.287 330 F C 1.183 177.029 175.800 0.076 0.000 0.882 330 F CA -0.211 57.819 58.000 0.050 0.000 1.063 330 F CB -2.410 36.603 39.000 0.021 0.000 1.097 330 F HN 0.393 nan 8.300 nan 0.000 0.604 331 F N 0.439 120.444 119.950 0.092 0.000 2.451 331 F HA -0.083 4.446 4.527 0.003 0.000 0.299 331 F C 1.950 177.800 175.800 0.083 0.000 1.101 331 F CA 1.696 59.731 58.000 0.057 0.000 1.436 331 F CB -0.147 38.852 39.000 -0.001 0.000 1.074 331 F HN 0.054 nan 8.300 nan 0.000 0.553 332 K N 0.238 120.677 120.400 0.065 0.000 2.021 332 K HA -0.109 4.213 4.320 0.003 0.000 0.205 332 K C 1.960 178.540 176.600 -0.033 0.000 1.047 332 K CA 1.312 57.597 56.287 -0.003 0.000 0.943 332 K CB -0.267 32.279 32.500 0.076 0.000 0.725 332 K HN 0.153 nan 8.250 nan 0.000 0.439 333 K N 1.072 121.489 120.400 0.029 0.000 2.127 333 K HA -0.169 4.153 4.320 0.003 0.000 0.208 333 K C 2.090 178.676 176.600 -0.025 0.000 1.047 333 K CA 1.427 57.709 56.287 -0.009 0.000 0.927 333 K CB -0.303 32.192 32.500 -0.009 0.000 0.716 333 K HN 0.130 nan 8.250 nan 0.000 0.450 334 I N 1.212 121.772 120.570 -0.017 0.000 2.113 334 I HA -0.308 3.864 4.170 0.003 0.000 0.238 334 I C 1.988 178.113 176.117 0.013 0.000 1.070 334 I CA 1.132 62.467 61.300 0.058 0.000 1.332 334 I CB -0.359 37.556 38.000 -0.142 0.000 1.044 334 I HN 0.182 nan 8.210 nan 0.000 0.402 335 N N 0.886 119.480 118.700 -0.175 0.000 2.149 335 N HA -0.200 4.542 4.740 0.003 0.000 0.188 335 N C 1.403 176.920 175.510 0.011 0.000 1.019 335 N CA 1.616 54.664 53.050 -0.003 0.000 0.857 335 N CB -0.435 38.094 38.487 0.070 0.000 0.997 335 N HN 0.389 nan 8.380 nan 0.000 0.426 336 D N -1.162 119.218 120.400 -0.034 0.000 2.123 336 D HA -0.022 4.620 4.640 0.003 0.000 0.200 336 D C 1.752 177.965 176.300 -0.146 0.000 0.976 336 D CA 1.220 55.176 54.000 -0.073 0.000 0.831 336 D CB -0.085 40.681 40.800 -0.058 0.000 0.974 336 D HN 0.198 nan 8.370 nan 0.000 0.469 337 T N -0.496 113.927 114.554 -0.219 0.000 2.770 337 T HA -0.038 4.314 4.350 0.003 0.000 0.258 337 T C 1.236 175.639 174.700 -0.494 0.000 1.039 337 T CA 0.830 62.653 62.100 -0.462 0.000 1.143 337 T CB -0.269 68.120 68.868 -0.799 0.000 0.866 337 T HN 0.096 nan 8.240 nan 0.000 0.428 338 F N 1.088 120.994 119.950 -0.073 0.000 2.721 338 F HA 0.487 5.015 4.527 0.003 0.000 0.301 338 F C 1.527 177.287 175.800 -0.066 0.000 1.096 338 F CA -0.046 57.917 58.000 -0.060 0.000 1.308 338 F CB -0.095 38.875 39.000 -0.050 0.000 1.086 338 F HN 0.366 nan 8.300 nan 0.000 0.587 339 G N -0.017 108.811 108.800 0.046 0.000 2.690 339 G HA2 -0.205 3.757 3.960 0.003 0.000 0.686 339 G HA3 -0.205 3.757 3.960 0.003 0.000 0.686 339 G C -0.058 174.866 174.900 0.039 0.000 1.277 339 G CA -0.670 44.400 45.100 -0.050 0.000 0.799 339 G HN 0.212 nan 8.290 nan 0.000 0.613 340 H N 0.263 119.338 119.070 0.009 0.000 2.524 340 H HA 0.023 4.581 4.556 0.003 0.000 0.282 340 H C 2.194 177.543 175.328 0.035 0.000 1.016 340 H CA 1.377 57.434 56.048 0.014 0.000 1.270 340 H CB 0.152 29.931 29.762 0.028 0.000 1.394 340 H HN 0.608 nan 8.280 nan 0.000 0.568 341 D N 0.329 120.809 120.400 0.132 0.000 2.149 341 D HA -0.074 4.568 4.640 0.003 0.000 0.201 341 D C 2.126 178.464 176.300 0.064 0.000 0.972 341 D CA 0.688 54.738 54.000 0.084 0.000 0.835 341 D CB 0.233 41.059 40.800 0.044 0.000 0.966 341 D HN 0.381 nan 8.370 nan 0.000 0.476 342 I N 1.252 121.857 120.570 0.058 0.000 2.406 342 I HA -0.072 4.100 4.170 0.003 0.000 0.249 342 I C 2.650 178.799 176.117 0.053 0.000 1.122 342 I CA 0.667 61.983 61.300 0.026 0.000 1.431 342 I CB -0.319 37.678 38.000 -0.005 0.000 1.087 342 I HN -0.037 nan 8.210 nan 0.000 0.424 343 G N 0.805 109.646 108.800 0.068 0.000 2.469 343 G HA2 -0.285 3.677 3.960 0.003 0.000 0.219 343 G HA3 -0.285 3.677 3.960 0.003 0.000 0.219 343 G C 1.239 176.308 174.900 0.282 0.000 1.150 343 G CA 1.102 46.257 45.100 0.091 0.000 0.763 343 G HN 0.273 nan 8.290 nan 0.000 0.561 344 D N 0.220 120.744 120.400 0.207 0.000 2.178 344 D HA -0.050 4.592 4.640 0.003 0.000 0.201 344 D C 2.432 178.835 176.300 0.171 0.000 0.980 344 D CA 0.643 54.756 54.000 0.188 0.000 0.842 344 D CB -0.060 40.818 40.800 0.129 0.000 0.948 344 D HN 0.205 nan 8.370 nan 0.000 0.472 345 E N 0.224 120.505 120.200 0.136 0.000 2.107 345 E HA -0.058 4.294 4.350 0.003 0.000 0.191 345 E C 2.368 179.088 176.600 0.199 0.000 0.982 345 E CA 0.111 56.586 56.400 0.124 0.000 0.809 345 E CB -0.077 29.659 29.700 0.060 0.000 0.756 345 E HN 0.119 nan 8.360 nan 0.000 0.459 346 V N 1.431 121.478 119.914 0.220 0.000 2.287 346 V HA -0.260 3.862 4.120 0.003 0.000 0.248 346 V C 2.502 178.811 176.094 0.358 0.000 1.053 346 V CA 1.479 63.948 62.300 0.283 0.000 1.027 346 V CB -0.497 31.442 31.823 0.193 0.000 0.646 346 V HN 0.216 nan 8.190 nan 0.000 0.447 347 L N -0.949 120.469 121.223 0.325 0.000 2.141 347 L HA -0.110 4.232 4.340 0.003 0.000 0.209 347 L C 2.674 179.748 176.870 0.339 0.000 1.094 347 L CA 1.380 56.423 54.840 0.339 0.000 0.763 347 L CB -0.473 41.755 42.059 0.281 0.000 0.908 347 L HN 0.191 nan 8.230 nan 0.000 0.437 348 R N -0.098 120.553 120.500 0.252 0.000 2.093 348 R HA -0.156 4.186 4.340 0.003 0.000 0.224 348 R C 2.243 178.624 176.300 0.134 0.000 1.101 348 R CA 1.223 57.426 56.100 0.173 0.000 0.979 348 R CB 0.086 30.461 30.300 0.126 0.000 0.877 348 R HN 0.328 nan 8.270 nan 0.000 0.441 349 E N -0.150 120.157 120.200 0.179 0.000 2.046 349 E HA -0.207 4.145 4.350 0.003 0.000 0.190 349 E C 1.662 178.305 176.600 0.072 0.000 0.982 349 E CA 1.116 57.571 56.400 0.092 0.000 0.800 349 E CB -0.252 29.506 29.700 0.098 0.000 0.756 349 E HN 0.280 nan 8.360 nan 0.000 0.449 350 F N 1.227 121.285 119.950 0.180 0.000 2.120 350 F HA -0.244 4.285 4.527 0.003 0.000 0.300 350 F C 2.073 177.789 175.800 -0.139 0.000 1.095 350 F CA 1.866 59.924 58.000 0.098 0.000 1.249 350 F CB -0.468 38.596 39.000 0.107 0.000 0.995 350 F HN 0.154 nan 8.300 nan 0.000 0.480 351 A N 0.218 122.928 122.820 -0.183 0.000 1.940 351 A HA -0.178 4.144 4.320 0.003 0.000 0.219 351 A C 1.994 179.415 177.584 -0.272 0.000 1.176 351 A CA 2.049 53.929 52.037 -0.262 0.000 0.631 351 A CB -1.042 17.986 19.000 0.047 0.000 0.814 351 A HN 0.467 nan 8.150 nan 0.000 0.446 352 L N -1.000 120.103 121.223 -0.200 0.000 2.179 352 L HA 0.017 4.359 4.340 0.003 0.000 0.208 352 L C 2.581 179.299 176.870 -0.255 0.000 1.096 352 L CA 1.139 55.871 54.840 -0.180 0.000 0.779 352 L CB -0.383 41.605 42.059 -0.117 0.000 0.922 352 L HN 0.263 nan 8.230 nan 0.000 0.443 353 R N -0.792 119.504 120.500 -0.339 0.000 2.115 353 R HA -0.121 4.221 4.340 0.003 0.000 0.230 353 R C 2.091 178.104 176.300 -0.479 0.000 1.111 353 R CA 1.034 56.902 56.100 -0.387 0.000 0.976 353 R CB -0.457 29.616 30.300 -0.379 0.000 0.870 353 R HN 0.216 nan 8.270 nan 0.000 0.445 354 L N 0.654 121.512 121.223 -0.609 0.000 2.007 354 L HA -0.013 4.329 4.340 0.003 0.000 0.205 354 L C 2.309 178.985 176.870 -0.324 0.000 1.073 354 L CA 1.942 56.453 54.840 -0.549 0.000 0.744 354 L CB -0.806 40.813 42.059 -0.732 0.000 0.898 354 L HN 0.077 nan 8.230 nan 0.000 0.435 355 A N -0.885 121.779 122.820 -0.259 0.000 1.948 355 A HA -0.249 4.073 4.320 0.003 0.000 0.220 355 A C 2.369 179.870 177.584 -0.138 0.000 1.177 355 A CA 2.298 54.245 52.037 -0.150 0.000 0.636 355 A CB -1.119 17.816 19.000 -0.108 0.000 0.815 355 A HN 0.677 nan 8.150 nan 0.000 0.449 356 S N -1.233 114.364 115.700 -0.172 0.000 2.558 356 S HA 0.066 4.538 4.470 0.003 0.000 0.217 356 S C 0.881 175.387 174.600 -0.157 0.000 0.975 356 S CA 0.363 58.478 58.200 -0.142 0.000 0.912 356 S CB -0.214 62.904 63.200 -0.137 0.000 0.776 356 S HN 0.527 nan 8.310 nan 0.000 0.526 357 N N 1.128 119.694 118.700 -0.222 0.000 2.321 357 N HA 0.365 5.107 4.740 0.003 0.000 0.242 357 N C -1.045 174.386 175.510 -0.131 0.000 1.141 357 N CA 0.152 53.069 53.050 -0.221 0.000 0.864 357 N CB 1.376 39.578 38.487 -0.475 0.000 1.100 357 N HN 0.205 nan 8.380 nan 0.000 0.510 358 V N 0.533 120.389 119.914 -0.098 0.000 3.048 358 V HA 0.290 4.412 4.120 0.003 0.000 0.303 358 V C -0.219 175.848 176.094 -0.044 0.000 1.214 358 V CA -0.910 61.352 62.300 -0.064 0.000 0.984 358 V CB 3.189 34.968 31.823 -0.073 0.000 1.054 358 V HN 0.059 nan 8.190 nan 0.000 0.430 359 R N 1.728 122.212 120.500 -0.027 0.000 2.707 359 R HA 0.459 4.801 4.340 0.003 0.000 0.270 359 R C 1.281 177.572 176.300 -0.015 0.000 1.083 359 R CA 0.320 56.408 56.100 -0.019 0.000 1.182 359 R CB 0.474 30.767 30.300 -0.012 0.000 1.084 359 R HN 0.886 nan 8.270 nan 0.000 0.528 360 A N 1.690 124.504 122.820 -0.010 0.000 2.014 360 A HA -0.124 4.198 4.320 0.003 0.000 0.218 360 A C 1.869 179.454 177.584 0.003 0.000 1.163 360 A CA 0.971 53.007 52.037 -0.003 0.000 0.652 360 A CB -0.291 18.709 19.000 -0.001 0.000 0.808 360 A HN 0.630 nan 8.150 nan 0.000 0.449 361 I N 0.429 120.999 120.570 -0.000 0.000 2.756 361 I HA -0.064 4.108 4.170 0.003 0.000 0.262 361 I C 0.021 176.137 176.117 -0.001 0.000 1.225 361 I CA -0.016 61.284 61.300 0.000 0.000 1.472 361 I CB -0.490 37.508 38.000 -0.002 0.000 1.094 361 I HN 0.185 nan 8.210 nan 0.000 0.454 362 D N 0.292 120.691 120.400 -0.003 0.000 2.371 362 D HA 0.183 4.825 4.640 0.003 0.000 0.242 362 D C -0.334 175.970 176.300 0.007 0.000 1.218 362 D CA -0.039 53.961 54.000 -0.002 0.000 0.945 362 D CB 1.084 41.880 40.800 -0.006 0.000 1.137 362 D HN -0.080 nan 8.370 nan 0.000 0.464 363 L N 2.162 123.393 121.223 0.013 0.000 2.462 363 L HA 0.325 4.667 4.340 0.003 0.000 0.255 363 L C -2.688 174.219 176.870 0.062 0.000 1.076 363 L CA -1.696 53.161 54.840 0.029 0.000 0.920 363 L CB 1.577 43.644 42.059 0.013 0.000 1.214 363 L HN 0.045 nan 8.230 nan 0.000 0.472 364 P HA 0.458 nan 4.420 nan 0.000 0.285 364 P C -1.025 176.391 177.300 0.193 0.000 1.259 364 P CA -0.314 62.854 63.100 0.114 0.000 0.794 364 P CB 1.279 33.016 31.700 0.063 0.000 0.940 365 C N 1.467 120.909 119.300 0.237 0.000 3.241 365 C HA 0.748 5.210 4.460 0.003 0.000 0.312 365 C C -0.286 174.866 174.990 0.270 0.000 1.350 365 C CA -1.187 57.988 59.018 0.261 0.000 1.415 365 C CB 1.373 29.257 27.740 0.240 0.000 1.770 365 C HN 0.546 nan 8.230 nan 0.000 0.466 366 R N 1.119 121.699 120.500 0.133 0.000 2.248 366 R HA 0.367 4.709 4.340 0.003 0.000 0.328 366 R C -0.059 176.209 176.300 -0.053 0.000 1.067 366 R CA -0.102 55.899 56.100 -0.166 0.000 0.924 366 R CB -0.146 30.064 30.300 -0.151 0.000 1.013 366 R HN 0.873 nan 8.270 nan 0.000 0.454 367 Y N 3.116 123.261 120.300 -0.257 0.000 2.314 367 Y HA 0.450 5.003 4.550 0.004 0.000 0.294 367 Y C 0.684 176.493 175.900 -0.151 0.000 1.139 367 Y CA 1.287 59.307 58.100 -0.132 0.000 1.162 367 Y CB 0.332 38.743 38.460 -0.081 0.000 1.121 367 Y HN 0.605 nan 8.280 nan 0.000 0.529 368 G N -1.738 106.926 108.800 -0.227 0.000 2.921 368 G HA2 0.397 4.359 3.960 0.003 0.000 0.291 368 G HA3 0.397 4.359 3.960 0.003 0.000 0.291 368 G C 0.684 175.425 174.900 -0.265 0.000 1.370 368 G CA -0.343 44.588 45.100 -0.282 0.000 0.847 368 G HN 0.373 nan 8.290 nan 0.000 0.532 369 G N 0.221 108.897 108.800 -0.206 0.000 2.681 369 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 369 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 369 G C 1.063 175.785 174.900 -0.296 0.000 1.210 369 G CA 1.744 46.729 45.100 -0.190 0.000 0.783 369 G HN 0.882 nan 8.290 nan 0.000 0.609 370 E N -0.030 119.987 120.200 -0.304 0.000 2.651 370 E HA 0.373 4.725 4.350 0.003 0.000 0.208 370 E C -0.248 176.207 176.600 -0.242 0.000 0.997 370 E CA -0.253 55.881 56.400 -0.444 0.000 1.020 370 E CB 0.321 29.739 29.700 -0.470 0.000 1.052 370 E HN 0.462 nan 8.360 nan 0.000 0.465 371 E N 0.406 120.469 120.200 -0.228 0.000 2.256 371 E HA 0.544 4.896 4.350 0.003 0.000 0.267 371 E C -1.381 175.117 176.600 -0.170 0.000 0.892 371 E CA -0.712 55.668 56.400 -0.033 0.000 0.775 371 E CB 1.682 31.456 29.700 0.123 0.000 1.207 371 E HN 0.057 nan 8.360 nan 0.000 0.420 372 F N 0.581 120.594 119.950 0.106 0.000 2.603 372 F HA 0.604 5.133 4.527 0.004 0.000 0.317 372 F C -0.621 175.216 175.800 0.062 0.000 1.066 372 F CA -0.999 57.087 58.000 0.143 0.000 0.941 372 F CB 1.719 40.850 39.000 0.219 0.000 1.291 372 F HN 0.127 nan 8.300 nan 0.000 0.472 373 V N 2.404 122.453 119.914 0.224 0.000 2.709 373 V HA 0.584 4.706 4.120 0.003 0.000 0.308 373 V C -1.082 175.062 176.094 0.084 0.000 1.062 373 V CA -0.814 61.508 62.300 0.037 0.000 0.901 373 V CB 2.236 33.970 31.823 -0.147 0.000 1.003 373 V HN 0.503 nan 8.190 nan 0.000 0.425 374 V N 5.364 125.304 119.914 0.043 0.000 2.495 374 V HA 0.552 4.674 4.120 0.003 0.000 0.298 374 V C -0.510 175.586 176.094 0.004 0.000 1.031 374 V CA -0.643 61.678 62.300 0.034 0.000 0.871 374 V CB 1.905 33.743 31.823 0.025 0.000 0.988 374 V HN 0.571 nan 8.190 nan 0.000 0.432 375 I N 5.263 125.836 120.570 0.005 0.000 2.354 375 I HA 0.491 4.663 4.170 0.003 0.000 0.292 375 I C -0.164 175.947 176.117 -0.009 0.000 0.989 375 I CA -0.627 60.667 61.300 -0.010 0.000 1.188 375 I CB 1.462 39.454 38.000 -0.014 0.000 1.342 375 I HN 0.580 nan 8.210 nan 0.000 0.457 376 M N 8.285 127.877 119.600 -0.014 0.000 2.027 376 M HA 0.342 4.824 4.480 0.003 0.000 0.329 376 M C -2.435 173.856 176.300 -0.015 0.000 0.971 376 M CA -1.555 53.738 55.300 -0.012 0.000 0.933 376 M CB 1.504 34.098 32.600 -0.011 0.000 1.392 376 M HN 0.202 nan 8.290 nan 0.000 0.394 377 P HA 0.017 nan 4.420 nan 0.000 0.270 377 P C -0.073 177.219 177.300 -0.013 0.000 1.223 377 P CA 0.201 63.292 63.100 -0.016 0.000 0.785 377 P CB 0.436 32.127 31.700 -0.015 0.000 0.923 378 D N -0.895 119.497 120.400 -0.013 0.000 2.686 378 D HA -0.143 4.499 4.640 0.003 0.000 0.235 378 D C -1.031 175.263 176.300 -0.011 0.000 1.160 378 D CA 1.200 55.193 54.000 -0.011 0.000 0.645 378 D CB -1.534 39.260 40.800 -0.009 0.000 1.039 378 D HN 0.285 nan 8.370 nan 0.000 0.423 379 T N -0.127 114.420 114.554 -0.012 0.000 2.937 379 T HA 0.740 5.092 4.350 0.003 0.000 0.297 379 T C 0.071 174.763 174.700 -0.013 0.000 0.991 379 T CA -0.077 62.017 62.100 -0.011 0.000 0.990 379 T CB 1.719 70.581 68.868 -0.010 0.000 0.991 379 T HN 0.302 nan 8.240 nan 0.000 0.440 380 A N 1.949 124.762 122.820 -0.012 0.000 2.242 380 A HA 0.739 5.061 4.320 0.003 0.000 0.304 380 A C 1.414 178.989 177.584 -0.014 0.000 1.100 380 A CA -0.550 51.478 52.037 -0.015 0.000 0.860 380 A CB 0.161 19.153 19.000 -0.014 0.000 1.168 380 A HN 0.806 nan 8.150 nan 0.000 0.503 381 L N 0.123 121.336 121.223 -0.017 0.000 2.083 381 L HA -0.073 4.269 4.340 0.003 0.000 0.209 381 L C 2.540 179.406 176.870 -0.008 0.000 1.083 381 L CA 2.826 57.657 54.840 -0.015 0.000 0.752 381 L CB -0.896 41.151 42.059 -0.020 0.000 0.899 381 L HN 0.762 nan 8.230 nan 0.000 0.433 382 A N -0.724 122.092 122.820 -0.007 0.000 1.858 382 A HA -0.229 4.093 4.320 0.003 0.000 0.216 382 A C 2.024 179.608 177.584 -0.000 0.000 1.190 382 A CA 1.939 53.974 52.037 -0.002 0.000 0.617 382 A CB -0.904 18.095 19.000 -0.002 0.000 0.827 382 A HN 0.511 nan 8.150 nan 0.000 0.443 383 D N 0.004 120.403 120.400 -0.002 0.000 2.178 383 D HA -0.051 4.591 4.640 0.003 0.000 0.201 383 D C 2.146 178.446 176.300 0.001 0.000 0.980 383 D CA 1.425 55.425 54.000 -0.000 0.000 0.842 383 D CB -0.370 40.429 40.800 -0.002 0.000 0.948 383 D HN 0.443 nan 8.370 nan 0.000 0.472 384 A N 0.417 123.237 122.820 -0.001 0.000 1.930 384 A HA -0.074 4.248 4.320 0.003 0.000 0.217 384 A C 2.338 179.925 177.584 0.005 0.000 1.175 384 A CA 0.670 52.706 52.037 -0.000 0.000 0.627 384 A CB -0.627 18.370 19.000 -0.005 0.000 0.815 384 A HN 0.192 nan 8.150 nan 0.000 0.443 385 L N -1.417 119.809 121.223 0.006 0.000 2.141 385 L HA -0.106 4.236 4.340 0.003 0.000 0.209 385 L C 2.751 179.629 176.870 0.014 0.000 1.094 385 L CA 1.406 56.252 54.840 0.010 0.000 0.763 385 L CB -0.288 41.776 42.059 0.009 0.000 0.908 385 L HN 0.367 nan 8.230 nan 0.000 0.437 386 R N 0.210 120.718 120.500 0.012 0.000 2.062 386 R HA -0.044 4.298 4.340 0.003 0.000 0.226 386 R C 2.315 178.627 176.300 0.021 0.000 1.125 386 R CA 1.057 57.166 56.100 0.015 0.000 0.966 386 R CB -0.124 30.182 30.300 0.011 0.000 0.861 386 R HN 0.205 nan 8.270 nan 0.000 0.433 387 I N 0.566 121.147 120.570 0.017 0.000 2.194 387 I HA -0.311 3.860 4.170 0.003 0.000 0.246 387 I C 2.448 178.582 176.117 0.029 0.000 1.093 387 I CA 1.447 62.759 61.300 0.020 0.000 1.355 387 I CB -0.372 37.633 38.000 0.009 0.000 1.046 387 I HN 0.284 nan 8.210 nan 0.000 0.413 388 A N 0.358 123.195 122.820 0.028 0.000 1.873 388 A HA -0.256 4.066 4.320 0.003 0.000 0.215 388 A C 2.233 179.847 177.584 0.050 0.000 1.186 388 A CA 1.999 54.059 52.037 0.037 0.000 0.616 388 A CB -0.554 18.464 19.000 0.030 0.000 0.823 388 A HN 0.406 nan 8.150 nan 0.000 0.442 389 E N 0.127 120.352 120.200 0.042 0.000 2.077 389 E HA -0.200 4.152 4.350 0.003 0.000 0.193 389 E C 2.120 178.755 176.600 0.058 0.000 0.989 389 E CA 1.578 58.004 56.400 0.043 0.000 0.800 389 E CB -0.284 29.433 29.700 0.029 0.000 0.746 389 E HN 0.560 nan 8.360 nan 0.000 0.452 390 R N 0.043 120.582 120.500 0.064 0.000 2.080 390 R HA -0.130 4.212 4.340 0.003 0.000 0.236 390 R C 2.427 178.849 176.300 0.203 0.000 1.137 390 R CA 2.008 58.168 56.100 0.100 0.000 0.943 390 R CB -0.474 29.881 30.300 0.093 0.000 0.846 390 R HN 0.288 nan 8.270 nan 0.000 0.431 391 I N 0.287 120.950 120.570 0.156 0.000 2.286 391 I HA -0.287 3.885 4.170 0.003 0.000 0.248 391 I C 2.830 179.064 176.117 0.195 0.000 1.115 391 I CA 1.188 62.581 61.300 0.155 0.000 1.392 391 I CB -0.375 37.657 38.000 0.053 0.000 1.065 391 I HN 0.289 nan 8.210 nan 0.000 0.418 392 R N 0.905 121.492 120.500 0.145 0.000 2.083 392 R HA -0.188 4.154 4.340 0.003 0.000 0.237 392 R C 2.352 178.734 176.300 0.136 0.000 1.137 392 R CA 1.700 57.879 56.100 0.133 0.000 0.951 392 R CB -0.144 30.207 30.300 0.085 0.000 0.851 392 R HN 0.306 nan 8.270 nan 0.000 0.434 393 M N -0.820 118.840 119.600 0.100 0.000 2.175 393 M HA -0.153 4.329 4.480 0.003 0.000 0.264 393 M C 2.039 178.359 176.300 0.033 0.000 1.063 393 M CA 1.224 56.548 55.300 0.041 0.000 1.119 393 M CB -0.393 32.195 32.600 -0.019 0.000 1.377 393 M HN 0.283 nan 8.290 nan 0.000 0.415 394 H N -0.486 118.610 119.070 0.043 0.000 2.422 394 H HA -0.123 4.435 4.556 0.003 0.000 0.298 394 H C 2.253 177.630 175.328 0.083 0.000 1.098 394 H CA 2.071 58.141 56.048 0.036 0.000 1.315 394 H CB -0.134 29.633 29.762 0.008 0.000 1.382 394 H HN 0.402 nan 8.280 nan 0.000 0.523 395 V N -0.418 119.686 119.914 0.317 0.000 2.535 395 V HA -0.080 4.042 4.120 0.003 0.000 0.246 395 V C 2.324 178.619 176.094 0.335 0.000 1.045 395 V CA 1.579 64.114 62.300 0.392 0.000 1.058 395 V CB -0.348 31.778 31.823 0.505 0.000 0.689 395 V HN 0.350 nan 8.190 nan 0.000 0.461 396 S N 0.741 116.569 115.700 0.212 0.000 2.489 396 S HA 0.153 4.625 4.470 0.003 0.000 0.228 396 S C 1.963 176.634 174.600 0.119 0.000 0.995 396 S CA 0.869 59.160 58.200 0.152 0.000 0.934 396 S CB -0.420 62.843 63.200 0.103 0.000 0.771 396 S HN 0.802 nan 8.310 nan 0.000 0.522 397 G N 1.500 110.357 108.800 0.097 0.000 2.430 397 G HA2 0.189 4.151 3.960 0.003 0.000 0.216 397 G HA3 0.189 4.151 3.960 0.003 0.000 0.216 397 G C 0.539 175.468 174.900 0.048 0.000 1.146 397 G CA 0.608 45.733 45.100 0.043 0.000 0.793 397 G HN 0.780 nan 8.290 nan 0.000 0.537 398 S N 0.358 116.104 115.700 0.075 0.000 2.549 398 S HA 0.707 5.179 4.470 0.003 0.000 0.280 398 S C -3.087 171.588 174.600 0.124 0.000 1.109 398 S CA -1.354 56.885 58.200 0.065 0.000 0.905 398 S CB 3.180 66.391 63.200 0.018 0.000 1.081 398 S HN 0.010 nan 8.310 nan 0.000 0.477 399 P HA 0.350 nan 4.420 nan 0.000 0.274 399 P C -1.111 176.320 177.300 0.218 0.000 1.246 399 P CA -0.479 62.746 63.100 0.208 0.000 0.795 399 P CB 0.305 32.079 31.700 0.123 0.000 1.006 400 F N -0.613 119.345 119.950 0.013 0.000 2.408 400 F HA 0.206 4.735 4.527 0.003 0.000 0.344 400 F C 1.423 177.213 175.800 -0.016 0.000 1.112 400 F CA -0.444 57.562 58.000 0.010 0.000 1.096 400 F CB 1.323 40.333 39.000 0.017 0.000 1.129 400 F HN 0.091 nan 8.300 nan 0.000 0.486 401 T N 3.318 117.931 114.554 0.098 0.000 2.919 401 T HA 0.500 4.852 4.350 0.003 0.000 0.302 401 T C -0.338 174.395 174.700 0.054 0.000 1.031 401 T CA -0.105 62.026 62.100 0.052 0.000 1.127 401 T CB 0.842 69.718 68.868 0.014 0.000 0.952 401 T HN 0.333 nan 8.240 nan 0.000 0.540 402 V N 1.225 121.144 119.914 0.009 0.000 3.253 402 V HA 0.669 4.791 4.120 0.003 0.000 0.300 402 V C -0.313 175.757 176.094 -0.039 0.000 1.398 402 V CA -0.647 61.634 62.300 -0.032 0.000 1.067 402 V CB 1.706 33.472 31.823 -0.095 0.000 1.102 402 V HN 1.165 nan 8.190 nan 0.000 0.455 403 A N 2.293 125.072 122.820 -0.068 0.000 2.610 403 A HA -0.160 4.162 4.320 0.003 0.000 0.299 403 A C 0.586 178.199 177.584 0.050 0.000 1.487 403 A CA 1.347 53.363 52.037 -0.036 0.000 0.743 403 A CB -2.042 16.970 19.000 0.020 0.000 1.070 403 A HN 1.982 nan 8.150 nan 0.000 0.439 404 H N -2.658 116.422 119.070 0.018 0.000 2.826 404 H HA -0.166 4.391 4.556 0.003 0.000 0.306 404 H C 1.741 177.077 175.328 0.012 0.000 1.235 404 H CA 2.011 58.069 56.048 0.016 0.000 1.150 404 H CB -1.578 28.194 29.762 0.016 0.000 1.409 404 H HN 2.471 nan 8.280 nan 0.000 0.420 405 G N 0.179 109.030 108.800 0.085 0.000 2.203 405 G HA2 -0.404 3.558 3.960 0.003 0.000 0.263 405 G HA3 -0.404 3.558 3.960 0.003 0.000 0.263 405 G C 1.053 175.983 174.900 0.052 0.000 1.012 405 G CA 0.984 46.118 45.100 0.057 0.000 0.749 405 G HN 0.665 nan 8.290 nan 0.000 0.512 406 R N -0.261 120.274 120.500 0.058 0.000 2.373 406 R HA 0.360 4.702 4.340 0.003 0.000 0.221 406 R C 0.573 176.893 176.300 0.034 0.000 0.893 406 R CA 0.603 56.733 56.100 0.050 0.000 1.049 406 R CB 0.433 30.773 30.300 0.067 0.000 1.119 406 R HN 0.475 nan 8.270 nan 0.000 0.535 407 E N 0.122 120.333 120.200 0.019 0.000 2.288 407 E HA 0.337 4.689 4.350 0.003 0.000 0.268 407 E C -1.226 175.366 176.600 -0.013 0.000 0.885 407 E CA -0.799 55.601 56.400 -0.001 0.000 0.767 407 E CB 1.450 31.135 29.700 -0.024 0.000 1.220 407 E HN -0.062 nan 8.360 nan 0.000 0.427 408 M N 3.068 122.664 119.600 -0.007 0.000 2.456 408 M HA 0.500 4.982 4.480 0.003 0.000 0.324 408 M C -1.361 174.932 176.300 -0.012 0.000 1.124 408 M CA -0.964 54.342 55.300 0.011 0.000 0.959 408 M CB 1.240 33.859 32.600 0.031 0.000 1.692 408 M HN 0.486 nan 8.290 nan 0.000 0.444 409 L N 3.450 124.680 121.223 0.011 0.000 2.455 409 L HA 0.530 4.872 4.340 0.003 0.000 0.264 409 L C -1.066 175.824 176.870 0.034 0.000 0.968 409 L CA -0.240 54.577 54.840 -0.037 0.000 0.827 409 L CB 1.951 43.902 42.059 -0.181 0.000 1.317 409 L HN 0.598 nan 8.230 nan 0.000 0.407 410 N N 3.166 121.875 118.700 0.015 0.000 2.479 410 N HA 0.613 5.354 4.740 0.003 0.000 0.285 410 N C -1.267 174.216 175.510 -0.045 0.000 1.075 410 N CA -0.276 52.797 53.050 0.039 0.000 0.967 410 N CB 2.325 40.841 38.487 0.050 0.000 1.137 410 N HN 0.335 nan 8.380 nan 0.000 0.472 411 V N 0.976 120.844 119.914 -0.078 0.000 2.623 411 V HA 0.422 4.544 4.120 0.003 0.000 0.304 411 V C 0.099 176.162 176.094 -0.051 0.000 1.054 411 V CA -0.788 61.389 62.300 -0.206 0.000 0.882 411 V CB 1.847 33.208 31.823 -0.771 0.000 1.002 411 V HN 0.845 nan 8.190 nan 0.000 0.424 412 T N 2.947 117.494 114.554 -0.012 0.000 2.940 412 T HA 0.894 5.246 4.350 0.003 0.000 0.288 412 T C -0.507 174.170 174.700 -0.038 0.000 1.033 412 T CA -0.691 61.420 62.100 0.019 0.000 1.033 412 T CB 2.000 70.898 68.868 0.051 0.000 1.079 412 T HN 0.721 nan 8.240 nan 0.000 0.496 413 I N -1.230 119.329 120.570 -0.018 0.000 2.785 413 I HA 0.786 4.958 4.170 0.003 0.000 0.302 413 I C -0.733 175.366 176.117 -0.031 0.000 1.069 413 I CA -1.094 60.172 61.300 -0.057 0.000 1.045 413 I CB 2.476 40.452 38.000 -0.039 0.000 1.236 413 I HN 0.542 nan 8.210 nan 0.000 0.429 414 S N 4.809 120.478 115.700 -0.051 0.000 2.472 414 S HA 0.729 5.201 4.470 0.003 0.000 0.303 414 S C -0.409 174.186 174.600 -0.008 0.000 1.099 414 S CA -0.575 57.604 58.200 -0.035 0.000 1.077 414 S CB 1.515 64.672 63.200 -0.071 0.000 1.031 414 S HN 0.453 nan 8.310 nan 0.000 0.487 415 I N 1.543 122.118 120.570 0.008 0.000 2.608 415 I HA 0.612 4.784 4.170 0.003 0.000 0.295 415 I C 0.319 176.446 176.117 0.016 0.000 1.049 415 I CA -0.818 60.496 61.300 0.023 0.000 1.063 415 I CB 2.309 40.332 38.000 0.038 0.000 1.248 415 I HN 0.721 nan 8.210 nan 0.000 0.424 416 G N 4.342 113.151 108.800 0.015 0.000 2.461 416 G HA2 0.672 4.634 3.960 0.003 0.000 0.323 416 G HA3 0.672 4.634 3.960 0.003 0.000 0.323 416 G C -1.140 173.762 174.900 0.003 0.000 1.229 416 G CA -0.390 44.718 45.100 0.012 0.000 0.941 416 G HN 0.322 nan 8.290 nan 0.000 0.477 417 V N 0.694 120.611 119.914 0.004 0.000 2.680 417 V HA 0.849 4.971 4.120 0.003 0.000 0.309 417 V C 0.068 176.157 176.094 -0.008 0.000 1.052 417 V CA -0.737 61.562 62.300 -0.002 0.000 0.908 417 V CB 1.681 33.506 31.823 0.003 0.000 1.001 417 V HN 0.838 nan 8.190 nan 0.000 0.431 418 S N 1.402 117.091 115.700 -0.017 0.000 2.596 418 S HA 0.929 5.401 4.470 0.003 0.000 0.270 418 S C -1.272 173.311 174.600 -0.028 0.000 1.155 418 S CA 0.165 58.351 58.200 -0.023 0.000 0.827 418 S CB 1.975 65.159 63.200 -0.028 0.000 1.130 418 S HN 1.518 nan 8.310 nan 0.000 0.467 419 A N 1.630 124.429 122.820 -0.034 0.000 2.520 419 A HA 0.721 5.043 4.320 0.003 0.000 0.298 419 A C -0.108 177.450 177.584 -0.042 0.000 1.051 419 A CA -0.435 51.581 52.037 -0.035 0.000 0.690 419 A CB 0.895 19.876 19.000 -0.032 0.000 1.281 419 A HN 1.189 nan 8.150 nan 0.000 0.402 420 T N -0.391 114.140 114.554 -0.037 0.000 2.939 420 T HA 0.454 4.806 4.350 0.003 0.000 0.319 420 T C 0.381 175.055 174.700 -0.043 0.000 1.082 420 T CA 0.437 62.514 62.100 -0.038 0.000 1.133 420 T CB 0.891 69.741 68.868 -0.030 0.000 1.019 420 T HN 2.102 nan 8.240 nan 0.000 0.548 421 A N 1.688 124.479 122.820 -0.048 0.000 3.409 421 A HA 0.743 5.065 4.320 0.003 0.000 0.282 421 A C 0.656 178.218 177.584 -0.037 0.000 1.064 421 A CA -0.077 51.924 52.037 -0.059 0.000 0.889 421 A CB -0.155 18.782 19.000 -0.104 0.000 1.251 421 A HN 2.243 nan 8.150 nan 0.000 0.538 422 G N 0.330 109.123 108.800 -0.011 0.000 2.712 422 G HA2 -0.102 3.860 3.960 0.003 0.000 0.683 422 G HA3 -0.102 3.860 3.960 0.003 0.000 0.683 422 G C 0.078 174.991 174.900 0.021 0.000 1.320 422 G CA -0.085 45.027 45.100 0.019 0.000 0.847 422 G HN 0.554 nan 8.290 nan 0.000 0.553 423 E N 0.023 120.240 120.200 0.029 0.000 2.515 423 E HA 0.178 4.530 4.350 0.003 0.000 0.201 423 E C 1.837 178.450 176.600 0.022 0.000 1.071 423 E CA 0.660 57.071 56.400 0.018 0.000 0.880 423 E CB 0.099 29.807 29.700 0.013 0.000 0.828 423 E HN 0.870 nan 8.360 nan 0.000 0.540 424 G N 0.603 109.426 108.800 0.039 0.000 3.651 424 G HA2 -0.016 3.946 3.960 0.003 0.000 0.279 424 G HA3 -0.016 3.946 3.960 0.003 0.000 0.279 424 G C -0.278 174.634 174.900 0.020 0.000 1.024 424 G CA -0.402 44.720 45.100 0.038 0.000 0.813 424 G HN -0.017 nan 8.290 nan 0.000 0.518 425 D N 1.207 121.609 120.400 0.004 0.000 2.348 425 D HA 0.595 5.237 4.640 0.003 0.000 0.249 425 D C 0.454 176.746 176.300 -0.013 0.000 1.110 425 D CA 0.187 54.178 54.000 -0.014 0.000 0.967 425 D CB 1.792 42.576 40.800 -0.027 0.000 1.139 425 D HN 0.171 nan 8.370 nan 0.000 0.466 426 T N -1.564 112.980 114.554 -0.018 0.000 2.864 426 T HA 0.489 4.841 4.350 0.003 0.000 0.299 426 T C -2.316 172.374 174.700 -0.018 0.000 1.166 426 T CA -1.467 60.624 62.100 -0.015 0.000 1.007 426 T CB 1.836 70.698 68.868 -0.011 0.000 1.219 426 T HN 0.004 nan 8.240 nan 0.000 0.506 427 P HA -0.006 nan 4.420 nan 0.000 0.216 427 P C 1.151 178.446 177.300 -0.008 0.000 1.153 427 P CA 1.088 64.179 63.100 -0.015 0.000 0.848 427 P CB 0.091 31.783 31.700 -0.012 0.000 0.787 428 E N 0.078 120.277 120.200 -0.002 0.000 2.049 428 E HA -0.195 4.157 4.350 0.003 0.000 0.198 428 E C 2.184 178.782 176.600 -0.002 0.000 1.007 428 E CA 1.859 58.263 56.400 0.005 0.000 0.809 428 E CB -1.286 28.417 29.700 0.005 0.000 0.749 428 E HN 0.142 nan 8.360 nan 0.000 0.450 429 A N 0.586 123.400 122.820 -0.011 0.000 1.902 429 A HA -0.159 4.163 4.320 0.003 0.000 0.217 429 A C 2.185 179.756 177.584 -0.022 0.000 1.181 429 A CA 1.342 53.368 52.037 -0.018 0.000 0.623 429 A CB -0.693 18.291 19.000 -0.026 0.000 0.818 429 A HN 0.251 nan 8.150 nan 0.000 0.443 430 L N -0.167 121.041 121.223 -0.026 0.000 2.012 430 L HA -0.143 4.199 4.340 0.003 0.000 0.210 430 L C 2.312 179.161 176.870 -0.035 0.000 1.073 430 L CA 1.828 56.649 54.840 -0.032 0.000 0.748 430 L CB -0.450 41.588 42.059 -0.036 0.000 0.891 430 L HN 0.417 nan 8.230 nan 0.000 0.431 431 L N -0.912 120.291 121.223 -0.033 0.000 2.109 431 L HA -0.194 4.148 4.340 0.003 0.000 0.207 431 L C 2.570 179.429 176.870 -0.018 0.000 1.086 431 L CA 1.298 56.111 54.840 -0.045 0.000 0.760 431 L CB -0.513 41.527 42.059 -0.032 0.000 0.910 431 L HN 0.287 nan 8.230 nan 0.000 0.437 432 K N 0.243 120.642 120.400 -0.002 0.000 2.148 432 K HA -0.165 4.157 4.320 0.003 0.000 0.204 432 K C 2.241 178.841 176.600 -0.000 0.000 1.050 432 K CA 1.023 57.312 56.287 0.004 0.000 0.942 432 K CB 0.108 32.609 32.500 0.002 0.000 0.724 432 K HN 0.064 nan 8.250 nan 0.000 0.446 433 R N -0.441 120.055 120.500 -0.006 0.000 2.092 433 R HA -0.020 4.322 4.340 0.003 0.000 0.231 433 R C 2.078 178.380 176.300 0.002 0.000 1.119 433 R CA 1.271 57.371 56.100 -0.000 0.000 0.970 433 R CB -0.115 30.180 30.300 -0.008 0.000 0.864 433 R HN 0.214 nan 8.270 nan 0.000 0.440 434 A N 0.657 123.469 122.820 -0.013 0.000 1.929 434 A HA -0.136 4.186 4.320 0.003 0.000 0.216 434 A C 1.460 179.047 177.584 0.005 0.000 1.176 434 A CA 1.494 53.523 52.037 -0.015 0.000 0.628 434 A CB -0.270 18.701 19.000 -0.048 0.000 0.816 434 A HN 0.172 nan 8.150 nan 0.000 0.444 435 D N 0.063 120.470 120.400 0.011 0.000 2.149 435 D HA -0.131 4.511 4.640 0.003 0.000 0.198 435 D C 1.868 178.207 176.300 0.066 0.000 0.990 435 D CA 1.188 55.213 54.000 0.041 0.000 0.839 435 D CB -0.117 40.708 40.800 0.041 0.000 0.948 435 D HN 0.465 nan 8.370 nan 0.000 0.460 436 E N 0.159 120.387 120.200 0.047 0.000 2.072 436 E HA -0.070 4.282 4.350 0.003 0.000 0.190 436 E C 2.267 178.930 176.600 0.104 0.000 0.982 436 E CA 0.834 57.273 56.400 0.066 0.000 0.803 436 E CB -0.631 29.088 29.700 0.031 0.000 0.755 436 E HN 0.302 nan 8.360 nan 0.000 0.453 437 G N 1.673 110.512 108.800 0.065 0.000 2.491 437 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 437 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 437 G C 1.865 176.799 174.900 0.058 0.000 1.180 437 G CA 1.344 46.476 45.100 0.054 0.000 0.774 437 G HN 0.200 nan 8.290 nan 0.000 0.562 438 V N -0.192 119.758 119.914 0.060 0.000 2.343 438 V HA -0.210 3.912 4.120 0.003 0.000 0.247 438 V C 2.293 178.420 176.094 0.054 0.000 1.051 438 V CA 1.940 64.266 62.300 0.044 0.000 1.036 438 V CB -0.678 31.173 31.823 0.047 0.000 0.654 438 V HN 0.516 nan 8.190 nan 0.000 0.451 439 Y N 0.447 120.740 120.300 -0.012 0.000 2.181 439 Y HA -0.263 4.289 4.550 0.003 0.000 0.288 439 Y C 2.724 178.615 175.900 -0.015 0.000 1.146 439 Y CA 2.239 60.331 58.100 -0.014 0.000 1.164 439 Y CB -0.120 38.336 38.460 -0.007 0.000 0.982 439 Y HN 0.237 nan 8.280 nan 0.000 0.515 440 Q N -0.256 119.612 119.800 0.114 0.000 2.046 440 Q HA -0.177 4.165 4.340 0.003 0.000 0.200 440 Q C 2.462 178.429 176.000 -0.055 0.000 0.975 440 Q CA 1.350 57.174 55.803 0.034 0.000 0.836 440 Q CB -0.342 28.445 28.738 0.082 0.000 0.896 440 Q HN 0.611 nan 8.270 nan 0.000 0.428 441 A N 1.311 124.108 122.820 -0.037 0.000 1.917 441 A HA -0.245 4.077 4.320 0.003 0.000 0.219 441 A C 1.908 179.432 177.584 -0.100 0.000 1.182 441 A CA 1.831 53.837 52.037 -0.052 0.000 0.633 441 A CB -0.425 18.555 19.000 -0.032 0.000 0.819 441 A HN 0.283 nan 8.150 nan 0.000 0.448 442 K N -0.568 119.738 120.400 -0.155 0.000 2.211 442 K HA 0.026 4.348 4.320 0.003 0.000 0.203 442 K C 2.141 178.606 176.600 -0.224 0.000 1.050 442 K CA 0.872 57.035 56.287 -0.206 0.000 0.945 442 K CB -0.228 32.123 32.500 -0.247 0.000 0.732 442 K HN 0.472 nan 8.250 nan 0.000 0.451 443 A N 1.428 124.088 122.820 -0.266 0.000 1.970 443 A HA -0.098 4.224 4.320 0.003 0.000 0.216 443 A C 2.055 179.575 177.584 -0.107 0.000 1.170 443 A CA 1.497 53.403 52.037 -0.219 0.000 0.645 443 A CB -0.361 18.490 19.000 -0.249 0.000 0.816 443 A HN 0.333 nan 8.150 nan 0.000 0.447 444 S N -1.448 114.202 115.700 -0.083 0.000 2.595 444 S HA 0.393 4.865 4.470 0.003 0.000 0.235 444 S C 1.144 175.727 174.600 -0.029 0.000 0.974 444 S CA 1.027 59.202 58.200 -0.042 0.000 0.942 444 S CB -0.719 62.463 63.200 -0.030 0.000 0.766 444 S HN 1.962 nan 8.310 nan 0.000 0.536 445 G N 0.490 109.267 108.800 -0.037 0.000 2.337 445 G HA2 0.074 4.036 3.960 0.003 0.000 0.197 445 G HA3 0.074 4.036 3.960 0.003 0.000 0.197 445 G C -0.663 174.212 174.900 -0.041 0.000 1.238 445 G CA -0.568 44.524 45.100 -0.013 0.000 1.119 445 G HN 0.542 nan 8.290 nan 0.000 0.514 446 R N -1.003 119.482 120.500 -0.025 0.000 3.080 446 R HA 0.655 4.997 4.340 0.003 0.000 0.248 446 R C 0.272 176.557 176.300 -0.025 0.000 1.324 446 R CA -0.161 55.899 56.100 -0.066 0.000 1.036 446 R CB 0.743 30.966 30.300 -0.129 0.000 1.360 446 R HN 1.217 nan 8.270 nan 0.000 0.479 447 N N -0.593 118.091 118.700 -0.027 0.000 2.727 447 N HA -0.190 4.552 4.740 0.003 0.000 0.251 447 N C -2.113 173.403 175.510 0.010 0.000 1.040 447 N CA 0.884 53.938 53.050 0.006 0.000 0.712 447 N CB -0.713 37.792 38.487 0.030 0.000 0.912 447 N HN 0.638 nan 8.380 nan 0.000 0.545 448 A N -0.922 121.898 122.820 0.000 0.000 2.587 448 A HA 0.761 5.083 4.320 0.003 0.000 0.293 448 A C -0.745 176.844 177.584 0.007 0.000 1.087 448 A CA -0.382 51.657 52.037 0.004 0.000 0.692 448 A CB 1.876 20.873 19.000 -0.005 0.000 1.291 448 A HN 0.302 nan 8.150 nan 0.000 0.407 449 V N 0.926 120.848 119.914 0.014 0.000 2.459 449 V HA 0.620 4.742 4.120 0.003 0.000 0.295 449 V C -0.610 175.493 176.094 0.014 0.000 1.029 449 V CA -0.475 61.836 62.300 0.017 0.000 0.874 449 V CB 1.390 33.226 31.823 0.022 0.000 0.985 449 V HN 0.680 nan 8.190 nan 0.000 0.438 450 V N 3.626 123.549 119.914 0.015 0.000 2.525 450 V HA 0.705 4.827 4.120 0.003 0.000 0.299 450 V C 0.521 176.627 176.094 0.020 0.000 1.034 450 V CA -0.364 61.947 62.300 0.018 0.000 0.863 450 V CB 1.885 33.720 31.823 0.020 0.000 0.999 450 V HN 0.968 nan 8.190 nan 0.000 0.423 451 G N 3.668 112.480 108.800 0.020 0.000 2.425 451 G HA2 0.675 4.637 3.960 0.003 0.000 0.302 451 G HA3 0.675 4.637 3.960 0.003 0.000 0.302 451 G C -0.783 174.134 174.900 0.028 0.000 1.159 451 G CA -0.510 44.601 45.100 0.018 0.000 0.865 451 G HN 0.451 nan 8.290 nan 0.000 0.515 452 K N 0.519 120.934 120.400 0.026 0.000 2.541 452 K HA 0.558 4.880 4.320 0.003 0.000 0.250 452 K C -0.355 176.260 176.600 0.025 0.000 0.950 452 K CA -0.518 55.797 56.287 0.046 0.000 0.805 452 K CB 2.220 34.749 32.500 0.048 0.000 1.166 452 K HN 0.629 nan 8.250 nan 0.000 0.430 453 A N 1.773 124.609 122.820 0.027 0.000 2.279 453 A HA 0.739 5.061 4.320 0.003 0.000 0.303 453 A C -0.049 177.438 177.584 -0.161 0.000 1.108 453 A CA -0.468 51.513 52.037 -0.094 0.000 0.830 453 A CB 0.655 19.551 19.000 -0.174 0.000 1.106 453 A HN 0.753 nan 8.150 nan 0.000 0.493 454 A N 0.622 123.305 122.820 -0.229 0.000 2.407 454 A HA 0.535 4.857 4.320 0.003 0.000 0.248 454 A C -0.404 176.904 177.584 -0.461 0.000 1.082 454 A CA 0.105 52.003 52.037 -0.231 0.000 0.785 454 A CB -0.247 18.622 19.000 -0.218 0.000 1.020 454 A HN 0.916 nan 8.150 nan 0.000 0.489 455 H N 0.197 119.181 119.070 -0.144 0.000 2.924 455 H HA 0.373 4.931 4.556 0.003 0.000 0.333 455 H C -0.769 174.487 175.328 -0.121 0.000 0.979 455 H CA -0.331 55.656 56.048 -0.102 0.000 1.326 455 H CB 0.874 30.618 29.762 -0.030 0.000 1.600 455 H HN 0.881 nan 8.280 nan 0.000 0.520 456 H N 1.014 120.144 119.070 0.099 0.000 2.690 456 H HA 0.109 4.667 4.556 0.003 0.000 0.365 456 H C 0.283 175.713 175.328 0.171 0.000 1.142 456 H CA 0.035 56.130 56.048 0.078 0.000 1.417 456 H CB 0.710 30.492 29.762 0.033 0.000 1.446 456 H HN 0.625 nan 8.280 nan 0.000 0.599 457 H N 0.351 119.512 119.070 0.152 0.000 2.603 457 H HA -0.021 4.537 4.556 0.003 0.000 0.370 457 H C 0.861 176.213 175.328 0.040 0.000 1.225 457 H CA -0.393 55.688 56.048 0.054 0.000 1.410 457 H CB 0.918 30.731 29.762 0.085 0.000 1.495 457 H HN 0.796 nan 8.280 nan 0.000 0.602 458 H N -0.201 118.919 119.070 0.082 0.000 2.390 458 H HA -0.120 4.438 4.556 0.003 0.000 0.298 458 H C 0.139 175.281 175.328 -0.311 0.000 1.106 458 H CA 1.885 57.822 56.048 -0.186 0.000 1.297 458 H CB 0.203 29.763 29.762 -0.337 0.000 1.375 458 H HN 0.604 nan 8.280 nan 0.000 0.509 459 H N 0.000 119.205 119.070 0.225 0.000 2.539 459 H HA 0.000 4.558 4.556 0.003 0.000 0.296 459 H CA 0.000 56.127 56.048 0.133 0.000 1.023 459 H CB 0.000 29.813 29.762 0.086 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496