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 2f1k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGVVGLGL IGASLAGDLR RRGHYLIGVS RQQSTCEKAV ERQLVDEAGQ DATA SEQUENCE DLSLLQTAKI IFLCTPIQLI LPTLEKLIPH LSPTAIVTDV ASVKTAIAEP DATA SEQUENCE ASQLWSGFIG GHPXAGTAAQ GIDGAEENLF VNAPYVLTPT EYTDPEQLAX DATA SEQUENCE LRSVLEPLGV KIYLCTPADH DQAVAWISHL PVMVSAALIQ ACAGEKDGDI DATA SEQUENCE LKLAQNLASS GFRDTSRVGG GNPELGTMMA TYNQRALLKS LQDYRQHLDQ DATA SEQUENCE LITLISNQQW PELHRLLQQT NGDRDKYVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.460 176.300 0.266 0.000 1.140 1 M CA 0.000 55.470 55.300 0.284 0.000 0.988 1 M CB 0.000 32.735 32.600 0.224 0.000 1.302 2 K N 2.339 122.843 120.400 0.173 0.000 2.316 2 K HA 0.626 4.947 4.320 0.001 0.000 0.289 2 K C -1.183 175.505 176.600 0.147 0.000 1.070 2 K CA 0.102 56.508 56.287 0.197 0.000 0.928 2 K CB 0.559 33.133 32.500 0.125 0.000 1.039 2 K HN 0.448 nan 8.250 nan 0.000 0.480 3 I N 1.742 122.405 120.570 0.154 0.000 2.465 3 I HA 0.273 4.443 4.170 0.001 0.000 0.291 3 I C 0.499 176.688 176.117 0.119 0.000 1.014 3 I CA -0.868 60.498 61.300 0.111 0.000 1.093 3 I CB 2.131 40.172 38.000 0.069 0.000 1.267 3 I HN 0.583 nan 8.210 nan 0.000 0.431 4 G N 4.813 113.685 108.800 0.119 0.000 2.389 4 G HA2 0.619 4.580 3.960 0.001 0.000 0.317 4 G HA3 0.619 4.580 3.960 0.001 0.000 0.317 4 G C -1.021 173.971 174.900 0.153 0.000 1.137 4 G CA -0.332 44.828 45.100 0.101 0.000 0.870 4 G HN 0.338 nan 8.290 nan 0.000 0.496 5 V N 1.869 121.841 119.914 0.097 0.000 2.525 5 V HA 0.355 4.476 4.120 0.001 0.000 0.299 5 V C -0.415 175.716 176.094 0.062 0.000 1.034 5 V CA -0.660 61.701 62.300 0.101 0.000 0.863 5 V CB 1.791 33.631 31.823 0.029 0.000 0.999 5 V HN 0.569 nan 8.190 nan 0.000 0.423 6 V N 3.363 123.321 119.914 0.073 0.000 2.347 6 V HA 0.877 4.997 4.120 0.001 0.000 0.280 6 V C 0.620 176.740 176.094 0.043 0.000 1.021 6 V CA 0.173 62.499 62.300 0.043 0.000 0.847 6 V CB 1.065 32.910 31.823 0.036 0.000 0.990 6 V HN 1.304 nan 8.190 nan 0.000 0.444 7 G N 4.886 113.702 108.800 0.026 0.000 2.860 7 G HA2 -0.138 3.823 3.960 0.001 0.000 0.547 7 G HA3 -0.138 3.823 3.960 0.001 0.000 0.547 7 G C -0.649 174.265 174.900 0.023 0.000 1.103 7 G CA -0.789 44.325 45.100 0.023 0.000 1.126 7 G HN 0.705 nan 8.290 nan 0.000 0.490 8 L N 2.621 123.852 121.223 0.014 0.000 2.648 8 L HA 0.462 4.803 4.340 0.001 0.000 0.238 8 L C 1.568 178.445 176.870 0.012 0.000 1.316 8 L CA 0.214 55.060 54.840 0.010 0.000 1.241 8 L CB -0.125 41.935 42.059 0.002 0.000 1.499 8 L HN 0.640 nan 8.230 nan 0.000 0.411 9 G N -0.364 108.448 108.800 0.019 0.000 2.695 9 G HA2 0.202 4.163 3.960 0.001 0.000 0.213 9 G HA3 0.202 4.163 3.960 0.001 0.000 0.213 9 G C 0.705 175.620 174.900 0.025 0.000 1.406 9 G CA -0.550 44.561 45.100 0.018 0.000 1.049 9 G HN 0.224 nan 8.290 nan 0.000 0.573 10 L N -0.327 120.911 121.223 0.025 0.000 1.990 10 L HA -0.100 4.240 4.340 0.001 0.000 0.213 10 L C 2.569 179.476 176.870 0.061 0.000 1.072 10 L CA 1.767 56.622 54.840 0.025 0.000 0.755 10 L CB -0.357 41.711 42.059 0.014 0.000 0.889 10 L HN 0.379 nan 8.230 nan 0.000 0.432 11 I N -0.114 120.513 120.570 0.095 0.000 2.193 11 I HA -0.125 4.046 4.170 0.001 0.000 0.240 11 I C 2.646 178.856 176.117 0.155 0.000 1.084 11 I CA 1.425 62.840 61.300 0.192 0.000 1.365 11 I CB -2.304 35.804 38.000 0.181 0.000 1.064 11 I HN 0.417 nan 8.210 nan 0.000 0.410 12 G N 0.803 109.647 108.800 0.075 0.000 2.476 12 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 12 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 12 G C 1.825 176.733 174.900 0.013 0.000 1.164 12 G CA 1.224 46.340 45.100 0.027 0.000 0.768 12 G HN 0.497 nan 8.290 nan 0.000 0.560 13 A N 0.422 123.259 122.820 0.028 0.000 1.929 13 A HA 0.107 4.428 4.320 0.001 0.000 0.216 13 A C 2.708 180.312 177.584 0.033 0.000 1.176 13 A CA 2.101 54.147 52.037 0.016 0.000 0.628 13 A CB -0.448 18.558 19.000 0.010 0.000 0.816 13 A HN 0.318 nan 8.150 nan 0.000 0.444 14 S N -0.195 115.550 115.700 0.075 0.000 2.355 14 S HA -0.110 4.361 4.470 0.001 0.000 0.222 14 S C 1.815 176.545 174.600 0.216 0.000 1.031 14 S CA 1.321 59.594 58.200 0.120 0.000 0.993 14 S CB -0.393 62.858 63.200 0.086 0.000 0.859 14 S HN 0.359 nan 8.310 nan 0.000 0.453 15 L N 1.979 123.334 121.223 0.219 0.000 2.012 15 L HA -0.060 4.281 4.340 0.001 0.000 0.210 15 L C 2.607 179.403 176.870 -0.122 0.000 1.073 15 L CA 1.878 56.690 54.840 -0.046 0.000 0.748 15 L CB -1.546 40.299 42.059 -0.356 0.000 0.891 15 L HN 0.298 nan 8.230 nan 0.000 0.431 16 A N -0.828 121.931 122.820 -0.102 0.000 1.892 16 A HA -0.183 4.138 4.320 0.001 0.000 0.218 16 A C 2.387 179.950 177.584 -0.035 0.000 1.188 16 A CA 1.975 53.964 52.037 -0.081 0.000 0.631 16 A CB -1.465 17.502 19.000 -0.055 0.000 0.822 16 A HN 0.489 nan 8.150 nan 0.000 0.447 17 G N -0.546 108.251 108.800 -0.005 0.000 2.421 17 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 17 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 17 G C 1.180 176.093 174.900 0.021 0.000 1.171 17 G CA 1.264 46.367 45.100 0.005 0.000 0.775 17 G HN 0.456 nan 8.290 nan 0.000 0.543 18 D N 0.416 120.842 120.400 0.045 0.000 2.117 18 D HA -0.048 4.593 4.640 0.001 0.000 0.197 18 D C 2.655 178.988 176.300 0.054 0.000 0.987 18 D CA 0.454 54.491 54.000 0.061 0.000 0.829 18 D CB -0.255 40.616 40.800 0.118 0.000 0.961 18 D HN 0.295 nan 8.370 nan 0.000 0.460 19 L N 0.116 121.359 121.223 0.032 0.000 2.093 19 L HA -0.083 4.258 4.340 0.001 0.000 0.208 19 L C 2.581 179.556 176.870 0.174 0.000 1.085 19 L CA 0.841 55.750 54.840 0.116 0.000 0.755 19 L CB -0.237 41.810 42.059 -0.020 0.000 0.904 19 L HN -0.054 nan 8.230 nan 0.000 0.435 20 R N 0.251 120.795 120.500 0.073 0.000 2.092 20 R HA -0.126 4.215 4.340 0.001 0.000 0.231 20 R C 2.416 178.731 176.300 0.024 0.000 1.119 20 R CA 1.194 57.321 56.100 0.045 0.000 0.970 20 R CB -0.015 30.280 30.300 -0.008 0.000 0.864 20 R HN 0.250 nan 8.270 nan 0.000 0.440 21 R N -0.344 120.169 120.500 0.023 0.000 2.189 21 R HA 0.004 4.345 4.340 0.001 0.000 0.223 21 R C 1.855 178.153 176.300 -0.003 0.000 1.092 21 R CA 0.722 56.828 56.100 0.009 0.000 0.989 21 R CB 0.037 30.345 30.300 0.013 0.000 0.876 21 R HN 0.094 nan 8.270 nan 0.000 0.457 22 R N -0.488 120.015 120.500 0.005 0.000 2.307 22 R HA 0.042 4.383 4.340 0.001 0.000 0.199 22 R C 1.065 177.260 176.300 -0.174 0.000 1.000 22 R CA 0.905 56.973 56.100 -0.053 0.000 1.023 22 R CB 0.412 30.712 30.300 0.000 0.000 0.908 22 R HN 0.478 nan 8.270 nan 0.000 0.473 23 G N 0.782 109.507 108.800 -0.125 0.000 2.179 23 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 23 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 23 G C 0.030 174.851 174.900 -0.132 0.000 0.990 23 G CA -0.294 44.729 45.100 -0.128 0.000 0.646 23 G HN 0.361 nan 8.290 nan 0.000 0.517 24 H N -0.802 118.294 119.070 0.043 0.000 2.771 24 H HA 0.296 4.852 4.556 0.001 0.000 0.364 24 H C -0.023 175.364 175.328 0.098 0.000 1.133 24 H CA 0.237 56.329 56.048 0.073 0.000 1.423 24 H CB 0.685 30.482 29.762 0.058 0.000 1.425 24 H HN 0.243 nan 8.280 nan 0.000 0.606 25 Y N 2.791 123.180 120.300 0.148 0.000 2.383 25 Y HA 0.137 4.688 4.550 0.001 0.000 0.344 25 Y C -0.825 175.124 175.900 0.081 0.000 0.986 25 Y CA -0.563 57.588 58.100 0.085 0.000 1.175 25 Y CB 0.262 38.758 38.460 0.060 0.000 1.152 25 Y HN 0.329 nan 8.280 nan 0.000 0.511 26 L N 8.548 129.610 121.223 -0.267 0.000 2.296 26 L HA 0.435 4.775 4.340 0.001 0.000 0.286 26 L C -0.640 176.111 176.870 -0.197 0.000 1.023 26 L CA -0.582 54.174 54.840 -0.139 0.000 0.812 26 L CB 1.333 43.332 42.059 -0.099 0.000 1.223 26 L HN 0.692 nan 8.230 nan 0.000 0.421 27 I N 2.799 123.353 120.570 -0.025 0.000 2.355 27 I HA 0.406 4.577 4.170 0.001 0.000 0.288 27 I C 0.677 176.796 176.117 0.003 0.000 0.999 27 I CA -0.329 60.973 61.300 0.004 0.000 1.163 27 I CB 1.899 39.954 38.000 0.092 0.000 1.316 27 I HN 0.593 nan 8.210 nan 0.000 0.454 28 G N 5.398 114.188 108.800 -0.017 0.000 2.371 28 G HA2 0.638 4.598 3.960 0.001 0.000 0.326 28 G HA3 0.638 4.598 3.960 0.001 0.000 0.326 28 G C -0.915 173.981 174.900 -0.006 0.000 1.127 28 G CA -0.372 44.723 45.100 -0.009 0.000 0.885 28 G HN 0.337 nan 8.290 nan 0.000 0.477 29 V N 0.886 120.800 119.914 -0.001 0.000 2.531 29 V HA 0.760 4.881 4.120 0.001 0.000 0.301 29 V C -0.039 176.053 176.094 -0.003 0.000 1.034 29 V CA -0.565 61.731 62.300 -0.008 0.000 0.865 29 V CB 1.543 33.356 31.823 -0.016 0.000 0.995 29 V HN 0.846 nan 8.190 nan 0.000 0.424 30 S N 2.380 118.077 115.700 -0.005 0.000 2.596 30 S HA 0.455 4.926 4.470 0.001 0.000 0.270 30 S C 0.637 175.235 174.600 -0.003 0.000 1.155 30 S CA -0.630 57.569 58.200 -0.002 0.000 0.827 30 S CB 2.211 65.411 63.200 -0.001 0.000 1.130 30 S HN 0.805 nan 8.310 nan 0.000 0.467 31 R N 0.912 121.411 120.500 -0.001 0.000 2.073 31 R HA 0.056 4.396 4.340 0.001 0.000 0.234 31 R C 0.065 176.364 176.300 -0.002 0.000 1.134 31 R CA 1.244 57.343 56.100 -0.002 0.000 0.952 31 R CB -0.133 30.168 30.300 0.000 0.000 0.850 31 R HN 0.639 nan 8.270 nan 0.000 0.433 32 Q N 0.297 120.096 119.800 -0.002 0.000 2.257 32 Q HA 0.013 4.353 4.340 0.001 0.000 0.255 32 Q C 0.153 176.151 176.000 -0.003 0.000 0.920 32 Q CA -0.478 55.324 55.803 -0.002 0.000 0.927 32 Q CB 2.005 30.742 28.738 -0.002 0.000 1.229 32 Q HN 0.082 nan 8.270 nan 0.000 0.433 33 Q N 1.285 121.083 119.800 -0.003 0.000 2.096 33 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 33 Q C 1.870 177.867 176.000 -0.004 0.000 0.982 33 Q CA 2.502 58.303 55.803 -0.004 0.000 0.850 33 Q CB -0.115 28.622 28.738 -0.003 0.000 0.901 33 Q HN 0.817 nan 8.270 nan 0.000 0.422 34 S N -1.579 114.119 115.700 -0.003 0.000 2.370 34 S HA -0.190 4.281 4.470 0.001 0.000 0.226 34 S C 2.043 176.640 174.600 -0.005 0.000 1.033 34 S CA 1.676 59.873 58.200 -0.004 0.000 1.011 34 S CB -1.063 62.135 63.200 -0.003 0.000 0.852 34 S HN 0.409 nan 8.310 nan 0.000 0.457 35 T N 1.738 116.289 114.554 -0.004 0.000 2.708 35 T HA -0.116 4.235 4.350 0.001 0.000 0.266 35 T C 2.092 176.787 174.700 -0.007 0.000 1.037 35 T CA 1.512 63.609 62.100 -0.005 0.000 1.146 35 T CB -0.995 67.871 68.868 -0.003 0.000 0.865 35 T HN 0.572 nan 8.240 nan 0.000 0.435 36 C N 1.385 120.681 119.300 -0.007 0.000 2.413 36 C HA -0.084 4.377 4.460 0.001 0.000 0.276 36 C C 2.787 177.770 174.990 -0.011 0.000 1.236 36 C CA 0.633 59.645 59.018 -0.010 0.000 1.735 36 C CB -1.069 26.666 27.740 -0.009 0.000 2.031 36 C HN 0.634 nan 8.230 nan 0.000 0.474 37 E N 0.526 120.721 120.200 -0.009 0.000 2.077 37 E HA -0.192 4.158 4.350 0.001 0.000 0.193 37 E C 2.208 178.802 176.600 -0.010 0.000 0.989 37 E CA 1.111 57.506 56.400 -0.009 0.000 0.800 37 E CB -0.108 29.589 29.700 -0.006 0.000 0.746 37 E HN 0.600 nan 8.360 nan 0.000 0.452 38 K N 0.462 120.856 120.400 -0.009 0.000 2.057 38 K HA -0.118 4.202 4.320 0.001 0.000 0.207 38 K C 2.168 178.760 176.600 -0.013 0.000 1.049 38 K CA 1.093 57.373 56.287 -0.010 0.000 0.931 38 K CB -0.127 32.368 32.500 -0.008 0.000 0.714 38 K HN 0.054 nan 8.250 nan 0.000 0.440 39 A N 0.901 123.712 122.820 -0.015 0.000 1.933 39 A HA -0.128 4.193 4.320 0.001 0.000 0.218 39 A C 2.347 179.915 177.584 -0.028 0.000 1.175 39 A CA 1.452 53.477 52.037 -0.021 0.000 0.628 39 A CB -0.579 18.409 19.000 -0.022 0.000 0.814 39 A HN 0.075 nan 8.150 nan 0.000 0.444 40 V N 0.143 120.041 119.914 -0.027 0.000 2.323 40 V HA -0.164 3.957 4.120 0.001 0.000 0.244 40 V C 2.507 178.586 176.094 -0.025 0.000 1.041 40 V CA 1.952 64.233 62.300 -0.032 0.000 1.025 40 V CB -0.680 31.127 31.823 -0.027 0.000 0.656 40 V HN 0.502 nan 8.190 nan 0.000 0.451 41 E N 0.514 120.704 120.200 -0.017 0.000 2.153 41 E HA -0.154 4.197 4.350 0.001 0.000 0.194 41 E C 2.170 178.761 176.600 -0.014 0.000 0.988 41 E CA 0.915 57.307 56.400 -0.013 0.000 0.811 41 E CB -0.264 29.430 29.700 -0.010 0.000 0.746 41 E HN 0.560 nan 8.360 nan 0.000 0.466 42 R N 0.700 121.190 120.500 -0.015 0.000 2.320 42 R HA 0.059 4.399 4.340 0.001 0.000 0.211 42 R C 0.130 176.419 176.300 -0.017 0.000 0.931 42 R CA -0.007 56.084 56.100 -0.014 0.000 1.071 42 R CB 0.160 30.452 30.300 -0.013 0.000 1.025 42 R HN 0.038 nan 8.270 nan 0.000 0.495 43 Q N -0.482 119.304 119.800 -0.023 0.000 2.494 43 Q HA -0.216 4.125 4.340 0.001 0.000 0.266 43 Q C 0.637 176.617 176.000 -0.033 0.000 1.053 43 Q CA 0.850 56.636 55.803 -0.028 0.000 1.029 43 Q CB -1.975 26.751 28.738 -0.021 0.000 1.423 43 Q HN 0.471 nan 8.270 nan 0.000 0.516 44 L N -1.110 120.093 121.223 -0.034 0.000 2.249 44 L HA 0.089 4.430 4.340 0.001 0.000 0.207 44 L C 1.285 178.123 176.870 -0.053 0.000 1.090 44 L CA 0.952 55.772 54.840 -0.033 0.000 0.802 44 L CB 0.219 42.264 42.059 -0.023 0.000 0.947 44 L HN 0.176 nan 8.230 nan 0.000 0.453 45 V N -5.116 114.755 119.914 -0.071 0.000 3.102 45 V HA 0.403 4.524 4.120 0.001 0.000 0.312 45 V C -0.273 175.725 176.094 -0.160 0.000 1.135 45 V CA -0.703 61.527 62.300 -0.116 0.000 1.022 45 V CB 2.008 33.774 31.823 -0.095 0.000 1.056 45 V HN -0.058 nan 8.190 nan 0.000 0.436 46 D N 0.744 120.968 120.400 -0.294 0.000 2.183 46 D HA 0.117 4.758 4.640 0.001 0.000 0.205 46 D C 0.396 176.579 176.300 -0.196 0.000 0.962 46 D CA 1.587 55.375 54.000 -0.352 0.000 0.849 46 D CB 0.283 40.536 40.800 -0.912 0.000 0.978 46 D HN 0.928 nan 8.370 nan 0.000 0.488 47 E N -0.602 119.500 120.200 -0.164 0.000 2.390 47 E HA 0.739 5.090 4.350 0.001 0.000 0.277 47 E C -1.556 175.021 176.600 -0.038 0.000 0.939 47 E CA -1.353 55.017 56.400 -0.050 0.000 0.769 47 E CB 2.276 31.991 29.700 0.026 0.000 1.251 47 E HN -0.046 nan 8.360 nan 0.000 0.450 48 A N 0.848 123.657 122.820 -0.019 0.000 2.574 48 A HA 0.930 5.251 4.320 0.001 0.000 0.297 48 A C -0.534 177.044 177.584 -0.009 0.000 1.062 48 A CA -0.097 51.931 52.037 -0.016 0.000 0.686 48 A CB 1.963 20.951 19.000 -0.020 0.000 1.285 48 A HN 1.004 nan 8.150 nan 0.000 0.403 49 G N -0.683 108.110 108.800 -0.011 0.000 2.554 49 G HA2 0.465 4.425 3.960 0.001 0.000 0.306 49 G HA3 0.465 4.425 3.960 0.001 0.000 0.306 49 G C -0.542 174.349 174.900 -0.017 0.000 1.320 49 G CA -0.245 44.847 45.100 -0.012 0.000 0.800 49 G HN 0.521 nan 8.290 nan 0.000 0.481 50 Q N -0.489 119.300 119.800 -0.019 0.000 2.396 50 Q HA 0.212 4.552 4.340 0.001 0.000 0.209 50 Q C 0.208 176.187 176.000 -0.035 0.000 0.906 50 Q CA 0.177 55.968 55.803 -0.020 0.000 0.927 50 Q CB 0.605 29.335 28.738 -0.013 0.000 1.069 50 Q HN 0.458 nan 8.270 nan 0.000 0.523 51 D N -0.099 120.272 120.400 -0.049 0.000 2.295 51 D HA 0.073 4.713 4.640 0.001 0.000 0.248 51 D C 0.619 176.831 176.300 -0.147 0.000 1.154 51 D CA -0.013 53.936 54.000 -0.086 0.000 0.857 51 D CB 1.085 41.841 40.800 -0.074 0.000 1.117 51 D HN 0.118 nan 8.370 nan 0.000 0.468 52 L N 2.666 123.757 121.223 -0.221 0.000 2.275 52 L HA -0.173 4.168 4.340 0.001 0.000 0.215 52 L C 2.369 178.915 176.870 -0.539 0.000 1.119 52 L CA 0.696 55.348 54.840 -0.313 0.000 0.790 52 L CB -0.319 41.590 42.059 -0.249 0.000 0.919 52 L HN 0.398 nan 8.230 nan 0.000 0.443 53 S N -0.231 115.053 115.700 -0.694 0.000 2.500 53 S HA -0.135 4.336 4.470 0.001 0.000 0.239 53 S C 1.796 176.297 174.600 -0.165 0.000 0.989 53 S CA 0.694 58.615 58.200 -0.465 0.000 0.951 53 S CB -0.583 62.493 63.200 -0.208 0.000 0.759 53 S HN 0.423 nan 8.310 nan 0.000 0.523 54 L N 0.235 121.378 121.223 -0.134 0.000 2.265 54 L HA 0.079 4.420 4.340 0.001 0.000 0.215 54 L C 1.767 178.625 176.870 -0.020 0.000 1.117 54 L CA 0.922 55.734 54.840 -0.047 0.000 0.782 54 L CB -0.441 41.600 42.059 -0.028 0.000 0.914 54 L HN 0.367 nan 8.230 nan 0.000 0.441 55 L N -0.418 120.774 121.223 -0.050 0.000 2.628 55 L HA 0.016 4.357 4.340 0.001 0.000 0.229 55 L C 2.228 179.100 176.870 0.004 0.000 1.137 55 L CA -0.081 54.751 54.840 -0.013 0.000 0.909 55 L CB -0.252 41.789 42.059 -0.029 0.000 1.137 55 L HN 0.365 nan 8.230 nan 0.000 0.470 56 Q N 0.143 119.950 119.800 0.012 0.000 2.297 56 Q HA -0.171 4.169 4.340 0.001 0.000 0.208 56 Q C 1.482 177.506 176.000 0.040 0.000 0.981 56 Q CA 1.925 57.754 55.803 0.044 0.000 0.876 56 Q CB -0.465 28.310 28.738 0.062 0.000 0.921 56 Q HN 0.480 nan 8.270 nan 0.000 0.446 57 T N -3.436 111.138 114.554 0.032 0.000 3.044 57 T HA 0.569 4.920 4.350 0.001 0.000 0.260 57 T C 0.625 175.348 174.700 0.037 0.000 1.019 57 T CA -0.073 62.045 62.100 0.030 0.000 0.921 57 T CB 0.486 69.361 68.868 0.011 0.000 1.053 57 T HN 0.382 nan 8.240 nan 0.000 0.533 58 A N 1.869 124.715 122.820 0.044 0.000 2.462 58 A HA 0.476 4.796 4.320 0.001 0.000 0.243 58 A C 1.326 178.938 177.584 0.046 0.000 1.076 58 A CA -0.468 51.602 52.037 0.055 0.000 0.773 58 A CB 0.470 19.503 19.000 0.054 0.000 1.010 58 A HN 0.206 nan 8.150 nan 0.000 0.493 59 K N 1.159 121.587 120.400 0.047 0.000 2.242 59 K HA 0.268 4.589 4.320 0.001 0.000 0.200 59 K C 0.085 176.692 176.600 0.012 0.000 1.050 59 K CA 1.033 57.343 56.287 0.038 0.000 0.981 59 K CB 0.077 32.601 32.500 0.039 0.000 0.795 59 K HN 0.736 nan 8.250 nan 0.000 0.477 60 I N 1.217 121.779 120.570 -0.014 0.000 2.582 60 I HA 0.353 4.524 4.170 0.001 0.000 0.292 60 I C -0.899 175.172 176.117 -0.077 0.000 1.066 60 I CA -0.894 60.346 61.300 -0.099 0.000 1.053 60 I CB 2.169 40.071 38.000 -0.163 0.000 1.241 60 I HN -0.204 nan 8.210 nan 0.000 0.421 61 I N 5.324 125.804 120.570 -0.149 0.000 2.466 61 I HA 0.369 4.540 4.170 0.001 0.000 0.289 61 I C -1.008 175.012 176.117 -0.161 0.000 1.026 61 I CA -0.259 61.007 61.300 -0.057 0.000 1.078 61 I CB 1.746 39.725 38.000 -0.035 0.000 1.249 61 I HN 0.287 nan 8.210 nan 0.000 0.429 62 F N 6.244 126.178 119.950 -0.028 0.000 2.410 62 F HA 0.470 4.998 4.527 0.001 0.000 0.349 62 F C -0.070 175.735 175.800 0.007 0.000 1.117 62 F CA -0.584 57.405 58.000 -0.018 0.000 1.104 62 F CB 1.044 40.030 39.000 -0.024 0.000 1.122 62 F HN 0.111 nan 8.300 nan 0.000 0.483 63 L N 4.238 125.565 121.223 0.172 0.000 2.257 63 L HA 0.306 4.647 4.340 0.001 0.000 0.290 63 L C -0.406 176.542 176.870 0.131 0.000 1.044 63 L CA -0.311 54.611 54.840 0.137 0.000 0.810 63 L CB 0.858 43.002 42.059 0.141 0.000 1.193 63 L HN 0.793 nan 8.230 nan 0.000 0.425 64 C N 0.547 119.907 119.300 0.100 0.000 2.969 64 C HA 0.162 4.622 4.460 0.001 0.000 0.260 64 C C 1.333 176.350 174.990 0.044 0.000 1.618 64 C CA -0.618 58.446 59.018 0.077 0.000 1.774 64 C CB -0.564 27.223 27.740 0.079 0.000 3.063 64 C HN 0.843 nan 8.230 nan 0.000 0.506 65 T N -0.778 113.796 114.554 0.032 0.000 2.788 65 T HA 0.375 4.725 4.350 0.001 0.000 0.287 65 T C -2.582 172.112 174.700 -0.011 0.000 1.007 65 T CA -0.936 61.170 62.100 0.010 0.000 1.005 65 T CB -0.090 68.781 68.868 0.007 0.000 1.012 65 T HN 0.023 nan 8.240 nan 0.000 0.530 66 P HA 0.105 nan 4.420 nan 0.000 0.266 66 P C 1.101 178.344 177.300 -0.095 0.000 1.186 66 P CA -0.074 62.996 63.100 -0.050 0.000 0.767 66 P CB 0.190 31.867 31.700 -0.037 0.000 0.820 67 I N 1.136 121.605 120.570 -0.169 0.000 2.145 67 I HA -0.343 3.828 4.170 0.001 0.000 0.244 67 I C 2.294 178.196 176.117 -0.357 0.000 1.075 67 I CA 1.696 62.800 61.300 -0.325 0.000 1.332 67 I CB -0.615 37.060 38.000 -0.541 0.000 1.033 67 I HN 0.526 nan 8.210 nan 0.000 0.410 68 Q N 0.478 120.126 119.800 -0.252 0.000 2.500 68 Q HA -0.143 4.198 4.340 0.001 0.000 0.213 68 Q C 1.536 177.541 176.000 0.009 0.000 0.974 68 Q CA 1.332 57.114 55.803 -0.034 0.000 0.918 68 Q CB -0.054 28.742 28.738 0.098 0.000 0.980 68 Q HN 0.414 nan 8.270 nan 0.000 0.505 69 L N 0.252 121.457 121.223 -0.031 0.000 2.664 69 L HA 0.148 4.489 4.340 0.001 0.000 0.233 69 L C 1.995 178.860 176.870 -0.009 0.000 1.113 69 L CA 0.051 54.886 54.840 -0.008 0.000 0.896 69 L CB -0.165 41.890 42.059 -0.007 0.000 1.163 69 L HN 0.066 nan 8.230 nan 0.000 0.497 70 I N -0.388 120.167 120.570 -0.025 0.000 2.127 70 I HA -0.302 3.869 4.170 0.001 0.000 0.241 70 I C 2.321 178.429 176.117 -0.015 0.000 1.075 70 I CA 1.710 63.006 61.300 -0.006 0.000 1.334 70 I CB -0.815 37.181 38.000 -0.007 0.000 1.040 70 I HN 0.218 nan 8.210 nan 0.000 0.405 71 L N 0.239 121.448 121.223 -0.024 0.000 2.027 71 L HA -0.113 4.228 4.340 0.001 0.000 0.206 71 L C -0.155 176.699 176.870 -0.026 0.000 1.074 71 L CA 1.310 56.124 54.840 -0.044 0.000 0.745 71 L CB -2.163 39.876 42.059 -0.034 0.000 0.898 71 L HN 0.159 nan 8.230 nan 0.000 0.433 72 P HA -0.141 nan 4.420 nan 0.000 0.216 72 P C 1.561 178.858 177.300 -0.004 0.000 1.150 72 P CA 1.469 64.567 63.100 -0.002 0.000 0.837 72 P CB -0.069 31.635 31.700 0.007 0.000 0.786 73 T N -0.258 114.294 114.554 -0.003 0.000 2.770 73 T HA -0.101 4.250 4.350 0.001 0.000 0.263 73 T C 1.673 176.367 174.700 -0.009 0.000 1.039 73 T CA 0.798 62.899 62.100 0.001 0.000 1.142 73 T CB -0.954 67.919 68.868 0.009 0.000 0.868 73 T HN -0.005 nan 8.240 nan 0.000 0.435 74 L N 1.733 122.945 121.223 -0.020 0.000 2.013 74 L HA -0.131 4.209 4.340 0.001 0.000 0.212 74 L C 2.260 179.094 176.870 -0.059 0.000 1.073 74 L CA 1.895 56.707 54.840 -0.046 0.000 0.753 74 L CB -0.701 41.310 42.059 -0.080 0.000 0.890 74 L HN 0.280 nan 8.230 nan 0.000 0.432 75 E N -0.619 119.555 120.200 -0.042 0.000 2.118 75 E HA -0.252 4.099 4.350 0.001 0.000 0.195 75 E C 2.095 178.679 176.600 -0.027 0.000 0.992 75 E CA 1.456 57.837 56.400 -0.033 0.000 0.804 75 E CB -0.132 29.555 29.700 -0.023 0.000 0.741 75 E HN 0.544 nan 8.360 nan 0.000 0.458 76 K N 0.272 120.667 120.400 -0.009 0.000 2.217 76 K HA -0.083 4.237 4.320 0.001 0.000 0.202 76 K C 2.064 178.706 176.600 0.070 0.000 1.051 76 K CA 0.443 56.743 56.287 0.023 0.000 0.952 76 K CB 0.031 32.553 32.500 0.036 0.000 0.736 76 K HN 0.032 nan 8.250 nan 0.000 0.453 77 L N 1.223 122.463 121.223 0.027 0.000 2.131 77 L HA -0.000 4.341 4.340 0.001 0.000 0.206 77 L C 1.776 178.606 176.870 -0.066 0.000 1.087 77 L CA 1.237 56.099 54.840 0.037 0.000 0.767 77 L CB -0.100 41.926 42.059 -0.056 0.000 0.917 77 L HN 0.075 nan 8.230 nan 0.000 0.441 78 I N 0.418 120.881 120.570 -0.178 0.000 2.151 78 I HA -0.238 3.932 4.170 0.001 0.000 0.243 78 I C -0.344 175.634 176.117 -0.232 0.000 1.080 78 I CA 1.332 62.441 61.300 -0.318 0.000 1.339 78 I CB -1.471 36.419 38.000 -0.182 0.000 1.039 78 I HN 0.271 nan 8.210 nan 0.000 0.409 79 P HA -0.172 nan 4.420 nan 0.000 0.221 79 P C 1.222 178.349 177.300 -0.287 0.000 1.145 79 P CA 1.499 64.451 63.100 -0.245 0.000 0.795 79 P CB -0.206 31.282 31.700 -0.354 0.000 0.775 80 H N -1.843 117.175 119.070 -0.086 0.000 2.551 80 H HA 0.171 4.727 4.556 0.001 0.000 0.266 80 H C 0.932 176.213 175.328 -0.078 0.000 0.964 80 H CA 0.137 56.145 56.048 -0.067 0.000 1.180 80 H CB -0.085 29.638 29.762 -0.064 0.000 1.408 80 H HN 0.192 nan 8.280 nan 0.000 0.563 81 L N 1.291 122.475 121.223 -0.065 0.000 2.397 81 L HA 0.067 4.408 4.340 0.001 0.000 0.271 81 L C 1.054 177.962 176.870 0.064 0.000 1.148 81 L CA -0.249 54.528 54.840 -0.105 0.000 0.825 81 L CB 0.978 42.728 42.059 -0.514 0.000 1.117 81 L HN 0.001 nan 8.230 nan 0.000 0.456 82 S N 3.729 119.493 115.700 0.107 0.000 2.558 82 S HA 0.081 4.551 4.470 0.001 0.000 0.288 82 S C -1.101 173.686 174.600 0.311 0.000 1.318 82 S CA -1.098 57.198 58.200 0.161 0.000 1.056 82 S CB 0.682 63.953 63.200 0.120 0.000 0.853 82 S HN 0.476 nan 8.310 nan 0.000 0.505 83 P HA -0.061 nan 4.420 nan 0.000 0.223 83 P C 0.865 178.271 177.300 0.176 0.000 1.144 83 P CA 1.092 64.348 63.100 0.260 0.000 0.783 83 P CB -0.002 31.766 31.700 0.113 0.000 0.771 84 T N -1.862 112.800 114.554 0.180 0.000 3.092 84 T HA 0.430 4.780 4.350 0.001 0.000 0.258 84 T C 0.627 175.437 174.700 0.184 0.000 1.031 84 T CA -0.315 61.854 62.100 0.116 0.000 0.925 84 T CB -0.562 68.342 68.868 0.059 0.000 1.036 84 T HN 0.020 nan 8.240 nan 0.000 0.544 85 A N 1.403 124.418 122.820 0.325 0.000 2.540 85 A HA 0.472 4.793 4.320 0.001 0.000 0.239 85 A C 0.043 177.836 177.584 0.348 0.000 1.061 85 A CA 0.080 52.284 52.037 0.279 0.000 0.758 85 A CB -0.194 18.929 19.000 0.206 0.000 0.991 85 A HN 0.623 nan 8.150 nan 0.000 0.502 86 I N 2.697 123.357 120.570 0.150 0.000 2.331 86 I HA 0.341 4.511 4.170 0.001 0.000 0.292 86 I C -0.468 175.646 176.117 -0.005 0.000 0.998 86 I CA -0.392 60.959 61.300 0.085 0.000 1.267 86 I CB 1.571 39.541 38.000 -0.050 0.000 1.386 86 I HN 0.312 nan 8.210 nan 0.000 0.476 87 V N 4.753 124.684 119.914 0.028 0.000 2.604 87 V HA 0.627 4.747 4.120 0.001 0.000 0.305 87 V C -0.127 175.707 176.094 -0.432 0.000 1.043 87 V CA -0.429 61.813 62.300 -0.098 0.000 0.888 87 V CB 1.991 33.873 31.823 0.100 0.000 0.995 87 V HN 0.791 nan 8.190 nan 0.000 0.429 88 T N 2.517 116.764 114.554 -0.512 0.000 2.894 88 T HA 0.508 4.858 4.350 0.001 0.000 0.309 88 T C -1.770 172.756 174.700 -0.290 0.000 1.208 88 T CA -0.586 61.102 62.100 -0.687 0.000 1.016 88 T CB 1.771 70.280 68.868 -0.598 0.000 1.192 88 T HN 0.980 nan 8.240 nan 0.000 0.491 89 D N 0.868 121.184 120.400 -0.140 0.000 2.553 89 D HA 0.453 5.094 4.640 0.001 0.000 0.249 89 D C 0.710 177.081 176.300 0.118 0.000 1.062 89 D CA -0.489 53.578 54.000 0.112 0.000 1.085 89 D CB 1.312 42.266 40.800 0.257 0.000 1.350 89 D HN 0.601 nan 8.370 nan 0.000 0.575 90 V N -4.081 115.900 119.914 0.113 0.000 3.330 90 V HA 0.570 4.691 4.120 0.001 0.000 0.309 90 V C 0.719 176.833 176.094 0.033 0.000 1.481 90 V CA 0.025 62.371 62.300 0.077 0.000 1.068 90 V CB -0.212 31.664 31.823 0.087 0.000 0.935 90 V HN 0.742 nan 8.190 nan 0.000 0.453 91 A N 1.518 124.331 122.820 -0.012 0.000 2.483 91 A HA 0.480 4.801 4.320 0.001 0.000 0.238 91 A C 1.424 178.831 177.584 -0.294 0.000 1.070 91 A CA 0.665 52.637 52.037 -0.110 0.000 0.770 91 A CB 0.376 19.312 19.000 -0.107 0.000 1.008 91 A HN 1.166 nan 8.150 nan 0.000 0.497 92 S N 0.093 115.559 115.700 -0.390 0.000 2.603 92 S HA 0.256 4.727 4.470 0.001 0.000 0.220 92 S C 0.397 174.893 174.600 -0.175 0.000 0.967 92 S CA 0.387 58.131 58.200 -0.761 0.000 0.920 92 S CB -1.294 61.667 63.200 -0.398 0.000 0.773 92 S HN 1.631 nan 8.310 nan 0.000 0.529 93 V N -2.406 117.475 119.914 -0.055 0.000 2.735 93 V HA 0.676 4.797 4.120 0.001 0.000 0.310 93 V C 0.050 176.163 176.094 0.031 0.000 1.061 93 V CA -0.927 61.447 62.300 0.124 0.000 0.913 93 V CB 2.202 34.103 31.823 0.131 0.000 1.005 93 V HN -0.040 nan 8.190 nan 0.000 0.428 94 K N 1.186 121.634 120.400 0.079 0.000 2.443 94 K HA 0.157 4.477 4.320 0.001 0.000 0.200 94 K C 1.797 178.447 176.600 0.084 0.000 1.278 94 K CA 0.972 57.263 56.287 0.007 0.000 0.925 94 K CB 0.278 32.675 32.500 -0.171 0.000 1.225 94 K HN 0.810 nan 8.250 nan 0.000 0.514 95 T N 2.180 116.804 114.554 0.117 0.000 2.720 95 T HA -0.146 4.205 4.350 0.001 0.000 0.268 95 T C 1.912 176.662 174.700 0.083 0.000 1.037 95 T CA 1.783 63.941 62.100 0.096 0.000 1.144 95 T CB -0.181 68.741 68.868 0.090 0.000 0.864 95 T HN 0.304 nan 8.240 nan 0.000 0.444 96 A N -0.160 122.728 122.820 0.113 0.000 2.119 96 A HA 0.164 4.484 4.320 0.001 0.000 0.217 96 A C 2.063 179.714 177.584 0.113 0.000 1.153 96 A CA 0.862 52.977 52.037 0.129 0.000 0.692 96 A CB -0.438 18.724 19.000 0.270 0.000 0.799 96 A HN 0.558 nan 8.150 nan 0.000 0.458 97 I N -2.099 118.520 120.570 0.082 0.000 3.345 97 I HA 0.084 4.254 4.170 0.001 0.000 0.258 97 I C 2.709 178.800 176.117 -0.044 0.000 1.134 97 I CA 0.723 62.033 61.300 0.017 0.000 1.457 97 I CB -0.292 37.732 38.000 0.041 0.000 1.425 97 I HN 0.189 nan 8.210 nan 0.000 0.461 98 A N 0.756 123.621 122.820 0.075 0.000 1.933 98 A HA -0.157 4.163 4.320 0.001 0.000 0.218 98 A C 2.141 179.769 177.584 0.073 0.000 1.175 98 A CA 1.443 53.582 52.037 0.171 0.000 0.628 98 A CB -0.387 18.750 19.000 0.229 0.000 0.814 98 A HN 0.338 nan 8.150 nan 0.000 0.444 99 E N -0.295 119.933 120.200 0.047 0.000 2.017 99 E HA -0.128 4.223 4.350 0.001 0.000 0.193 99 E C -0.280 176.313 176.600 -0.011 0.000 0.997 99 E CA 1.630 58.050 56.400 0.033 0.000 0.804 99 E CB -1.701 28.020 29.700 0.035 0.000 0.757 99 E HN 0.476 nan 8.360 nan 0.000 0.448 100 P HA -0.090 nan 4.420 nan 0.000 0.217 100 P C 1.239 178.466 177.300 -0.122 0.000 1.150 100 P CA 1.846 64.907 63.100 -0.065 0.000 0.832 100 P CB -0.089 31.575 31.700 -0.060 0.000 0.787 101 A N 0.021 122.687 122.820 -0.257 0.000 1.898 101 A HA -0.108 4.213 4.320 0.001 0.000 0.216 101 A C 2.384 179.832 177.584 -0.226 0.000 1.181 101 A CA 1.922 53.660 52.037 -0.499 0.000 0.620 101 A CB -1.464 16.663 19.000 -1.454 0.000 0.819 101 A HN 0.164 nan 8.150 nan 0.000 0.442 102 S N -0.232 115.443 115.700 -0.042 0.000 2.447 102 S HA -0.161 4.309 4.470 0.001 0.000 0.233 102 S C 1.903 176.548 174.600 0.075 0.000 1.006 102 S CA 1.393 59.687 58.200 0.157 0.000 0.957 102 S CB -0.223 63.107 63.200 0.216 0.000 0.773 102 S HN 0.697 nan 8.310 nan 0.000 0.507 103 Q N 0.283 120.090 119.800 0.010 0.000 2.245 103 Q HA 0.163 4.503 4.340 0.001 0.000 0.201 103 Q C 1.769 177.762 176.000 -0.011 0.000 0.955 103 Q CA 0.734 56.520 55.803 -0.028 0.000 0.870 103 Q CB -0.116 28.601 28.738 -0.036 0.000 0.945 103 Q HN 0.479 nan 8.270 nan 0.000 0.461 104 L N -1.608 119.633 121.223 0.030 0.000 2.298 104 L HA 0.120 4.461 4.340 0.001 0.000 0.209 104 L C 0.583 177.601 176.870 0.247 0.000 1.084 104 L CA 0.151 55.042 54.840 0.086 0.000 0.816 104 L CB 0.341 42.428 42.059 0.048 0.000 0.967 104 L HN 0.272 nan 8.230 nan 0.000 0.460 105 W N 0.260 121.564 121.300 0.008 0.000 2.934 105 W HA 0.128 4.788 4.660 0.001 0.000 0.333 105 W C 0.919 177.514 176.519 0.126 0.000 1.035 105 W CA -0.388 56.997 57.345 0.067 0.000 1.256 105 W CB 1.645 31.162 29.460 0.095 0.000 1.306 105 W HN 0.021 nan 8.180 nan 0.000 0.430 106 S N 2.084 117.612 115.700 -0.286 0.000 2.420 106 S HA -0.170 4.301 4.470 0.001 0.000 0.237 106 S C 1.627 176.143 174.600 -0.140 0.000 1.023 106 S CA 1.816 59.945 58.200 -0.119 0.000 0.991 106 S CB -0.329 62.853 63.200 -0.029 0.000 0.792 106 S HN 0.640 nan 8.310 nan 0.000 0.488 107 G N -0.144 108.393 108.800 -0.438 0.000 3.026 107 G HA2 0.206 4.167 3.960 0.001 0.000 0.208 107 G HA3 0.206 4.167 3.960 0.001 0.000 0.208 107 G C -0.040 175.048 174.900 0.313 0.000 1.169 107 G CA -0.503 44.588 45.100 -0.014 0.000 0.788 107 G HN 0.522 nan 8.290 nan 0.000 0.533 108 F N 1.273 121.383 119.950 0.265 0.000 2.420 108 F HA 0.599 5.127 4.527 0.001 0.000 0.352 108 F C -0.188 175.669 175.800 0.096 0.000 1.108 108 F CA -1.062 57.067 58.000 0.214 0.000 1.162 108 F CB 0.734 39.869 39.000 0.225 0.000 1.118 108 F HN -0.173 nan 8.300 nan 0.000 0.510 109 I N 6.120 126.316 120.570 -0.624 0.000 2.439 109 I HA 0.305 4.475 4.170 0.001 0.000 0.285 109 I C 0.507 176.274 176.117 -0.584 0.000 1.021 109 I CA -0.897 60.186 61.300 -0.362 0.000 1.091 109 I CB 1.427 39.294 38.000 -0.222 0.000 1.242 109 I HN 0.736 nan 8.210 nan 0.000 0.439 110 G N 4.010 112.714 108.800 -0.160 0.000 2.414 110 G HA2 0.458 4.418 3.960 0.001 0.000 0.236 110 G HA3 0.458 4.418 3.960 0.001 0.000 0.236 110 G C 0.071 174.954 174.900 -0.028 0.000 1.293 110 G CA 0.067 45.178 45.100 0.019 0.000 0.869 110 G HN 0.805 nan 8.290 nan 0.000 0.556 111 G N -0.213 108.594 108.800 0.011 0.000 2.694 111 G HA2 0.646 4.607 3.960 0.001 0.000 0.290 111 G HA3 0.646 4.607 3.960 0.001 0.000 0.290 111 G C -1.553 173.386 174.900 0.063 0.000 1.386 111 G CA -0.685 44.476 45.100 0.102 0.000 0.872 111 G HN 0.951 nan 8.290 nan 0.000 0.475 112 H N 1.004 119.965 119.070 -0.181 0.000 3.289 112 H HA 0.323 4.880 4.556 0.001 0.000 0.330 112 H C -2.851 172.199 175.328 -0.464 0.000 1.187 112 H CA -1.417 54.490 56.048 -0.235 0.000 1.601 112 H CB 3.017 32.742 29.762 -0.062 0.000 1.997 112 H HN 0.429 nan 8.280 nan 0.000 0.489 116 G N -0.565 108.209 108.800 -0.045 0.000 2.340 116 G HA2 0.759 4.719 3.960 0.001 0.000 0.298 116 G HA3 0.759 4.719 3.960 0.001 0.000 0.298 116 G C -0.581 174.292 174.900 -0.045 0.000 1.498 116 G CA 0.913 45.993 45.100 -0.034 0.000 0.847 116 G HN 2.259 nan 8.290 nan 0.000 0.594 117 T N -2.371 112.160 114.554 -0.039 0.000 2.762 117 T HA 0.746 5.096 4.350 0.001 0.000 0.272 117 T C 1.573 176.262 174.700 -0.018 0.000 0.982 117 T CA 0.650 62.729 62.100 -0.035 0.000 1.013 117 T CB 1.511 70.350 68.868 -0.047 0.000 1.309 117 T HN 1.861 nan 8.240 nan 0.000 0.572 118 A N -0.031 122.779 122.820 -0.016 0.000 2.119 118 A HA 0.593 4.913 4.320 0.001 0.000 0.216 118 A C 1.499 179.078 177.584 -0.008 0.000 1.152 118 A CA 0.684 52.716 52.037 -0.009 0.000 0.708 118 A CB -1.287 17.708 19.000 -0.009 0.000 0.805 118 A HN 1.289 nan 8.150 nan 0.000 0.460 119 A N -0.476 122.337 122.820 -0.012 0.000 2.366 119 A HA 0.496 4.816 4.320 0.001 0.000 0.249 119 A C 0.290 177.871 177.584 -0.005 0.000 1.084 119 A CA -0.138 51.893 52.037 -0.010 0.000 0.794 119 A CB 0.272 19.263 19.000 -0.015 0.000 1.034 119 A HN 0.376 nan 8.150 nan 0.000 0.491 120 Q N 0.258 120.056 119.800 -0.003 0.000 2.377 120 Q HA 0.539 4.880 4.340 0.001 0.000 0.271 120 Q C -0.045 175.955 176.000 -0.000 0.000 1.077 120 Q CA 0.435 56.238 55.803 0.000 0.000 0.820 120 Q CB 1.793 30.531 28.738 0.000 0.000 1.347 120 Q HN 2.294 nan 8.270 nan 0.000 0.444 121 G N 2.513 111.315 108.800 0.003 0.000 2.795 121 G HA2 -0.260 3.701 3.960 0.001 0.000 0.664 121 G HA3 -0.260 3.701 3.960 0.001 0.000 0.664 121 G C 0.476 175.377 174.900 0.002 0.000 1.381 121 G CA -0.138 44.963 45.100 0.003 0.000 0.853 121 G HN 0.788 nan 8.290 nan 0.000 0.545 122 I N -0.282 120.289 120.570 0.001 0.000 2.335 122 I HA -0.122 4.049 4.170 0.001 0.000 0.251 122 I C 1.966 178.080 176.117 -0.004 0.000 1.129 122 I CA 2.219 63.519 61.300 -0.000 0.000 1.402 122 I CB -0.080 37.919 38.000 -0.002 0.000 1.069 122 I HN 0.547 nan 8.210 nan 0.000 0.424 123 D N 0.617 121.014 120.400 -0.005 0.000 2.350 123 D HA -0.062 4.579 4.640 0.001 0.000 0.216 123 D C 1.816 178.110 176.300 -0.010 0.000 0.968 123 D CA 1.173 55.169 54.000 -0.007 0.000 0.894 123 D CB -0.093 40.703 40.800 -0.006 0.000 0.909 123 D HN 0.550 nan 8.370 nan 0.000 0.520 124 G N 0.100 108.894 108.800 -0.010 0.000 3.189 124 G HA2 0.305 4.266 3.960 0.001 0.000 0.225 124 G HA3 0.305 4.266 3.960 0.001 0.000 0.225 124 G C 0.641 175.528 174.900 -0.022 0.000 1.159 124 G CA 0.112 45.202 45.100 -0.016 0.000 0.763 124 G HN 0.273 nan 8.290 nan 0.000 0.549 125 A N 0.456 123.266 122.820 -0.017 0.000 2.520 125 A HA 0.506 4.827 4.320 0.001 0.000 0.235 125 A C 0.207 177.772 177.584 -0.033 0.000 1.065 125 A CA 0.346 52.372 52.037 -0.019 0.000 0.764 125 A CB 0.436 19.432 19.000 -0.007 0.000 1.002 125 A HN 0.251 nan 8.150 nan 0.000 0.502 126 E N 0.954 121.123 120.200 -0.051 0.000 2.312 126 E HA 0.335 4.685 4.350 0.001 0.000 0.267 126 E C -0.928 175.638 176.600 -0.057 0.000 0.894 126 E CA -0.592 55.768 56.400 -0.068 0.000 0.773 126 E CB 1.796 31.426 29.700 -0.117 0.000 1.241 126 E HN 0.762 nan 8.360 nan 0.000 0.432 127 E N 1.461 121.635 120.200 -0.044 0.000 2.249 127 E HA 0.207 4.557 4.350 0.001 0.000 0.280 127 E C -0.350 176.227 176.600 -0.039 0.000 1.016 127 E CA -0.460 55.927 56.400 -0.023 0.000 0.830 127 E CB 0.566 30.259 29.700 -0.011 0.000 1.081 127 E HN 0.366 nan 8.360 nan 0.000 0.395 128 N N 1.731 120.426 118.700 -0.008 0.000 2.747 128 N HA -0.216 4.525 4.740 0.001 0.000 0.249 128 N C 0.567 176.020 175.510 -0.094 0.000 1.107 128 N CA 0.329 53.377 53.050 -0.003 0.000 0.707 128 N CB -1.038 37.450 38.487 0.002 0.000 1.054 128 N HN 0.447 nan 8.380 nan 0.000 0.555 129 L N -0.871 120.189 121.223 -0.272 0.000 2.191 129 L HA 0.032 4.373 4.340 0.001 0.000 0.212 129 L C 1.391 177.919 176.870 -0.571 0.000 1.103 129 L CA 1.804 56.325 54.840 -0.533 0.000 0.769 129 L CB -0.270 41.262 42.059 -0.877 0.000 0.908 129 L HN 0.228 nan 8.230 nan 0.000 0.438 130 F N -1.588 118.380 119.950 0.031 0.000 2.727 130 F HA 0.259 4.787 4.527 0.002 0.000 0.302 130 F C 0.938 176.768 175.800 0.051 0.000 1.097 130 F CA -0.587 57.447 58.000 0.058 0.000 1.330 130 F CB -0.671 38.388 39.000 0.098 0.000 1.084 130 F HN -0.330 nan 8.300 nan 0.000 0.578 131 V N 2.676 122.663 119.914 0.122 0.000 2.493 131 V HA -0.043 4.078 4.120 0.001 0.000 0.292 131 V C 0.653 176.792 176.094 0.075 0.000 1.016 131 V CA 0.207 62.560 62.300 0.089 0.000 1.097 131 V CB -0.205 31.646 31.823 0.046 0.000 0.947 131 V HN 0.583 nan 8.190 nan 0.000 0.479 132 N N 1.338 120.086 118.700 0.081 0.000 2.863 132 N HA -0.186 4.554 4.740 0.001 0.000 0.245 132 N C 0.300 175.871 175.510 0.101 0.000 1.001 132 N CA 1.268 54.362 53.050 0.074 0.000 0.901 132 N CB -0.999 37.519 38.487 0.051 0.000 1.124 132 N HN 0.944 nan 8.380 nan 0.000 0.582 133 A N 0.782 123.686 122.820 0.141 0.000 2.363 133 A HA 0.532 4.853 4.320 0.001 0.000 0.270 133 A C -2.071 175.634 177.584 0.201 0.000 1.121 133 A CA -0.909 51.228 52.037 0.166 0.000 0.800 133 A CB 0.399 19.535 19.000 0.227 0.000 1.052 133 A HN -0.074 nan 8.150 nan 0.000 0.493 134 P HA 0.164 nan 4.420 nan 0.000 0.268 134 P C -1.154 176.299 177.300 0.255 0.000 1.205 134 P CA 0.613 63.900 63.100 0.311 0.000 0.771 134 P CB 0.124 31.993 31.700 0.281 0.000 0.858 135 Y N 2.513 122.906 120.300 0.154 0.000 2.322 135 Y HA 0.370 4.921 4.550 0.001 0.000 0.324 135 Y C -0.880 175.093 175.900 0.123 0.000 1.027 135 Y CA -1.011 57.138 58.100 0.082 0.000 1.179 135 Y CB 1.277 39.753 38.460 0.028 0.000 1.136 135 Y HN 0.019 nan 8.280 nan 0.000 0.449 136 V N 7.202 127.285 119.914 0.282 0.000 2.498 136 V HA 0.316 4.437 4.120 0.001 0.000 0.279 136 V C -0.138 176.130 176.094 0.289 0.000 1.048 136 V CA -0.389 62.093 62.300 0.303 0.000 0.967 136 V CB 1.252 33.253 31.823 0.296 0.000 0.988 136 V HN 0.621 nan 8.190 nan 0.000 0.473 137 L N 4.408 125.767 121.223 0.227 0.000 2.346 137 L HA 0.596 4.936 4.340 0.001 0.000 0.276 137 L C 0.185 177.117 176.870 0.104 0.000 1.006 137 L CA -0.450 54.473 54.840 0.139 0.000 0.817 137 L CB 2.333 44.441 42.059 0.082 0.000 1.272 137 L HN 0.759 nan 8.230 nan 0.000 0.421 138 T N -0.332 114.265 114.554 0.071 0.000 3.253 138 T HA 0.441 4.792 4.350 0.001 0.000 0.391 138 T C -2.544 172.203 174.700 0.078 0.000 1.527 138 T CA -2.001 60.147 62.100 0.080 0.000 1.268 138 T CB 0.431 69.342 68.868 0.070 0.000 1.126 138 T HN 0.146 nan 8.240 nan 0.000 0.620 139 P HA 0.235 nan 4.420 nan 0.000 0.269 139 P C 0.593 177.940 177.300 0.079 0.000 1.209 139 P CA 0.016 63.152 63.100 0.059 0.000 0.776 139 P CB 0.687 32.411 31.700 0.039 0.000 0.876 140 T N -1.864 112.746 114.554 0.094 0.000 2.844 140 T HA 0.258 4.608 4.350 0.001 0.000 0.274 140 T C 1.201 175.958 174.700 0.094 0.000 0.991 140 T CA -0.651 61.510 62.100 0.102 0.000 0.983 140 T CB 0.627 69.571 68.868 0.127 0.000 1.310 140 T HN 0.270 nan 8.240 nan 0.000 0.596 141 E N -0.057 120.207 120.200 0.107 0.000 2.086 141 E HA -0.202 4.148 4.350 0.001 0.000 0.200 141 E C 1.116 177.804 176.600 0.146 0.000 1.012 141 E CA 1.701 58.172 56.400 0.118 0.000 0.812 141 E CB -0.391 29.392 29.700 0.138 0.000 0.743 141 E HN 0.693 nan 8.360 nan 0.000 0.453 142 Y N 1.417 121.723 120.300 0.011 0.000 2.532 142 Y HA 0.086 4.636 4.550 0.001 0.000 0.283 142 Y C 0.193 176.085 175.900 -0.012 0.000 1.181 142 Y CA 0.052 58.148 58.100 -0.007 0.000 1.256 142 Y CB 0.288 38.738 38.460 -0.016 0.000 1.112 142 Y HN -0.220 nan 8.280 nan 0.000 0.521 143 T N 1.328 115.895 114.554 0.022 0.000 2.834 143 T HA -0.044 4.306 4.350 0.001 0.000 0.298 143 T C -0.213 174.435 174.700 -0.087 0.000 0.966 143 T CA -0.322 61.770 62.100 -0.013 0.000 1.141 143 T CB 0.406 69.284 68.868 0.015 0.000 0.905 143 T HN 0.194 nan 8.240 nan 0.000 0.535 144 D N 3.843 124.185 120.400 -0.096 0.000 2.317 144 D HA 0.113 4.754 4.640 0.001 0.000 0.252 144 D C -1.577 174.677 176.300 -0.076 0.000 1.174 144 D CA -2.127 51.807 54.000 -0.111 0.000 0.866 144 D CB 1.689 42.423 40.800 -0.110 0.000 1.127 144 D HN 0.147 nan 8.370 nan 0.000 0.467 145 P HA -0.144 nan 4.420 nan 0.000 0.218 145 P C 1.206 178.477 177.300 -0.048 0.000 1.149 145 P CA 0.896 63.965 63.100 -0.052 0.000 0.817 145 P CB 0.140 31.811 31.700 -0.049 0.000 0.785 146 E N 0.316 120.485 120.200 -0.051 0.000 2.107 146 E HA -0.210 4.140 4.350 0.001 0.000 0.191 146 E C 1.761 178.336 176.600 -0.043 0.000 0.982 146 E CA 1.088 57.462 56.400 -0.043 0.000 0.809 146 E CB -0.653 29.023 29.700 -0.040 0.000 0.756 146 E HN 0.306 nan 8.360 nan 0.000 0.459 147 Q N 0.273 120.044 119.800 -0.049 0.000 2.123 147 Q HA -0.080 4.260 4.340 0.001 0.000 0.199 147 Q C 2.372 178.336 176.000 -0.061 0.000 0.966 147 Q CA 1.072 56.845 55.803 -0.050 0.000 0.845 147 Q CB -0.097 28.612 28.738 -0.048 0.000 0.907 147 Q HN 0.245 nan 8.270 nan 0.000 0.439 148 L N 0.927 122.116 121.223 -0.058 0.000 2.012 148 L HA -0.053 4.287 4.340 0.001 0.000 0.210 148 L C 1.016 177.851 176.870 -0.059 0.000 1.073 148 L CA 1.419 56.223 54.840 -0.059 0.000 0.748 148 L CB -0.862 41.170 42.059 -0.044 0.000 0.891 148 L HN 0.064 nan 8.230 nan 0.000 0.431 152 R N 0.349 120.785 120.500 -0.108 0.000 2.103 152 R HA -0.130 4.210 4.340 0.001 0.000 0.242 152 R C 2.074 178.320 176.300 -0.090 0.000 1.142 152 R CA 1.927 57.959 56.100 -0.112 0.000 0.960 152 R CB -0.612 29.637 30.300 -0.086 0.000 0.858 152 R HN 0.679 nan 8.270 nan 0.000 0.439 153 S N 0.264 115.929 115.700 -0.058 0.000 2.419 153 S HA -0.072 4.399 4.470 0.001 0.000 0.233 153 S C 2.031 176.626 174.600 -0.009 0.000 1.016 153 S CA 1.178 59.360 58.200 -0.029 0.000 0.974 153 S CB -0.169 63.024 63.200 -0.012 0.000 0.786 153 S HN 0.091 nan 8.310 nan 0.000 0.492 154 V N 1.178 121.079 119.914 -0.021 0.000 2.649 154 V HA 0.124 4.244 4.120 0.001 0.000 0.248 154 V C 2.383 178.456 176.094 -0.035 0.000 1.054 154 V CA 1.192 63.492 62.300 -0.001 0.000 1.073 154 V CB -0.545 31.252 31.823 -0.042 0.000 0.699 154 V HN 0.454 nan 8.190 nan 0.000 0.463 155 L N -0.429 120.729 121.223 -0.108 0.000 2.202 155 L HA 0.008 4.348 4.340 0.001 0.000 0.205 155 L C 2.648 179.424 176.870 -0.157 0.000 1.083 155 L CA 0.952 55.666 54.840 -0.210 0.000 0.790 155 L CB -0.523 41.272 42.059 -0.440 0.000 0.942 155 L HN 0.301 nan 8.230 nan 0.000 0.452 156 E N 1.337 121.467 120.200 -0.116 0.000 2.097 156 E HA -0.231 4.120 4.350 0.001 0.000 0.196 156 E C -0.574 176.006 176.600 -0.034 0.000 1.000 156 E CA 1.688 58.042 56.400 -0.075 0.000 0.804 156 E CB -1.022 28.640 29.700 -0.063 0.000 0.740 156 E HN 0.300 nan 8.360 nan 0.000 0.454 157 P HA -0.090 nan 4.420 nan 0.000 0.223 157 P C 1.152 178.466 177.300 0.023 0.000 1.144 157 P CA 0.866 63.972 63.100 0.010 0.000 0.783 157 P CB -0.155 31.563 31.700 0.030 0.000 0.771 158 L N -2.607 118.626 121.223 0.017 0.000 2.610 158 L HA 0.174 4.515 4.340 0.001 0.000 0.232 158 L C 1.536 178.461 176.870 0.092 0.000 1.149 158 L CA 0.851 55.728 54.840 0.061 0.000 0.872 158 L CB -0.998 41.090 42.059 0.047 0.000 0.992 158 L HN 0.156 nan 8.230 nan 0.000 0.447 159 G N 0.417 109.249 108.800 0.053 0.000 2.159 159 G HA2 -0.249 3.712 3.960 0.001 0.000 0.227 159 G HA3 -0.249 3.712 3.960 0.001 0.000 0.227 159 G C 0.357 175.299 174.900 0.070 0.000 0.986 159 G CA 0.098 45.233 45.100 0.058 0.000 0.651 159 G HN 0.216 nan 8.290 nan 0.000 0.523 160 V N -2.129 117.826 119.914 0.067 0.000 3.003 160 V HA 0.772 4.893 4.120 0.001 0.000 0.305 160 V C 0.163 176.266 176.094 0.016 0.000 1.078 160 V CA -1.026 61.330 62.300 0.093 0.000 1.083 160 V CB 1.478 33.375 31.823 0.124 0.000 1.039 160 V HN 0.119 nan 8.190 nan 0.000 0.481 161 K N 4.364 124.774 120.400 0.017 0.000 2.292 161 K HA 0.533 4.854 4.320 0.001 0.000 0.270 161 K C -0.587 175.846 176.600 -0.278 0.000 1.062 161 K CA -0.524 55.675 56.287 -0.148 0.000 0.916 161 K CB 0.979 33.409 32.500 -0.117 0.000 1.166 161 K HN 0.611 nan 8.250 nan 0.000 0.458 162 I N 3.921 124.316 120.570 -0.292 0.000 2.441 162 I HA 0.125 4.296 4.170 0.001 0.000 0.287 162 I C -0.239 175.648 176.117 -0.383 0.000 1.049 162 I CA -0.465 60.718 61.300 -0.196 0.000 1.381 162 I CB 0.004 37.925 38.000 -0.131 0.000 1.409 162 I HN 0.388 nan 8.210 nan 0.000 0.523 163 Y N 6.102 126.456 120.300 0.090 0.000 2.350 163 Y HA 0.490 5.041 4.550 0.001 0.000 0.338 163 Y C -0.029 175.923 175.900 0.086 0.000 0.961 163 Y CA -0.709 57.438 58.100 0.078 0.000 1.100 163 Y CB 1.652 40.162 38.460 0.083 0.000 1.179 163 Y HN 0.289 nan 8.280 nan 0.000 0.454 164 L N 4.811 126.159 121.223 0.208 0.000 2.295 164 L HA 0.776 5.117 4.340 0.001 0.000 0.285 164 L C -0.242 176.720 176.870 0.153 0.000 1.035 164 L CA -0.638 54.291 54.840 0.147 0.000 0.806 164 L CB 0.832 42.944 42.059 0.088 0.000 1.214 164 L HN 0.859 nan 8.230 nan 0.000 0.426 165 C N -0.625 118.762 119.300 0.145 0.000 3.320 165 C HA 0.713 5.173 4.460 0.001 0.000 0.335 165 C C 0.396 175.461 174.990 0.125 0.000 1.430 165 C CA -0.790 58.309 59.018 0.135 0.000 1.271 165 C CB 1.368 29.201 27.740 0.155 0.000 1.609 165 C HN 0.862 nan 8.230 nan 0.000 0.457 166 T N -1.476 113.148 114.554 0.117 0.000 2.899 166 T HA 0.448 4.799 4.350 0.001 0.000 0.295 166 T C -1.773 173.010 174.700 0.139 0.000 1.033 166 T CA -0.562 61.604 62.100 0.111 0.000 1.084 166 T CB 0.605 69.530 68.868 0.095 0.000 0.979 166 T HN 0.616 nan 8.240 nan 0.000 0.532 167 P HA -0.107 nan 4.420 nan 0.000 0.216 167 P C 1.667 179.068 177.300 0.167 0.000 1.153 167 P CA 1.644 64.825 63.100 0.134 0.000 0.858 167 P CB -0.251 31.512 31.700 0.105 0.000 0.789 168 A N -0.341 122.555 122.820 0.126 0.000 1.898 168 A HA -0.210 4.111 4.320 0.001 0.000 0.216 168 A C 2.006 179.658 177.584 0.113 0.000 1.181 168 A CA 2.068 54.169 52.037 0.108 0.000 0.620 168 A CB -1.449 17.599 19.000 0.079 0.000 0.819 168 A HN 0.083 nan 8.150 nan 0.000 0.442 169 D N -1.238 119.234 120.400 0.121 0.000 2.117 169 D HA -0.171 4.470 4.640 0.001 0.000 0.197 169 D C 1.827 178.201 176.300 0.123 0.000 0.987 169 D CA 1.487 55.556 54.000 0.115 0.000 0.829 169 D CB -0.548 40.317 40.800 0.109 0.000 0.961 169 D HN 0.678 nan 8.370 nan 0.000 0.460 170 H N 1.247 120.366 119.070 0.082 0.000 2.290 170 H HA -0.133 4.424 4.556 0.002 0.000 0.298 170 H C 1.044 176.416 175.328 0.074 0.000 1.087 170 H CA 1.769 57.870 56.048 0.089 0.000 1.291 170 H CB 0.091 29.921 29.762 0.115 0.000 1.369 170 H HN 0.011 nan 8.280 nan 0.000 0.492 171 D N 0.212 120.712 120.400 0.168 0.000 2.144 171 D HA -0.136 4.505 4.640 0.001 0.000 0.199 171 D C 2.350 178.613 176.300 -0.062 0.000 0.984 171 D CA 1.061 55.108 54.000 0.078 0.000 0.834 171 D CB -0.335 40.560 40.800 0.159 0.000 0.955 171 D HN 0.387 nan 8.370 nan 0.000 0.465 172 Q N 0.566 120.340 119.800 -0.044 0.000 2.123 172 Q HA 0.044 4.385 4.340 0.001 0.000 0.199 172 Q C 1.863 177.797 176.000 -0.110 0.000 0.966 172 Q CA 1.493 57.222 55.803 -0.124 0.000 0.845 172 Q CB -0.331 28.394 28.738 -0.021 0.000 0.907 172 Q HN 0.177 nan 8.270 nan 0.000 0.439 173 A N -0.101 122.719 122.820 0.000 0.000 1.877 173 A HA -0.148 4.173 4.320 0.001 0.000 0.216 173 A C 2.156 179.714 177.584 -0.043 0.000 1.186 173 A CA 2.093 54.174 52.037 0.075 0.000 0.620 173 A CB -1.228 17.769 19.000 -0.006 0.000 0.822 173 A HN 0.483 nan 8.150 nan 0.000 0.443 174 V N -2.452 117.308 119.914 -0.257 0.000 2.626 174 V HA 0.015 4.136 4.120 0.001 0.000 0.252 174 V C 2.474 178.315 176.094 -0.421 0.000 1.067 174 V CA 1.639 63.730 62.300 -0.348 0.000 1.081 174 V CB -1.466 30.087 31.823 -0.451 0.000 0.686 174 V HN 0.530 nan 8.190 nan 0.000 0.468 175 A N 0.131 122.767 122.820 -0.307 0.000 1.908 175 A HA -0.185 4.136 4.320 0.001 0.000 0.218 175 A C 1.883 179.338 177.584 -0.214 0.000 1.181 175 A CA 2.073 53.955 52.037 -0.259 0.000 0.627 175 A CB -1.096 17.698 19.000 -0.343 0.000 0.818 175 A HN 0.755 nan 8.150 nan 0.000 0.445 176 W N -0.006 121.256 121.300 -0.062 0.000 2.379 176 W HA -0.080 4.580 4.660 0.000 0.000 0.307 176 W C 1.886 178.355 176.519 -0.084 0.000 1.200 176 W CA 1.034 58.353 57.345 -0.043 0.000 1.297 176 W CB -0.205 29.255 29.460 0.000 0.000 1.140 176 W HN 0.497 nan 8.180 nan 0.000 0.507 177 I N -3.908 116.748 120.570 0.144 0.000 3.956 177 I HA 0.291 4.462 4.170 0.001 0.000 0.333 177 I C 1.272 177.373 176.117 -0.028 0.000 1.302 177 I CA 0.553 61.880 61.300 0.045 0.000 1.122 177 I CB -0.063 37.986 38.000 0.082 0.000 1.013 177 I HN -0.272 nan 8.210 nan 0.000 0.405 178 S N -0.461 115.180 115.700 -0.099 0.000 3.313 178 S HA 0.176 4.647 4.470 0.001 0.000 0.247 178 S C 1.651 176.251 174.600 -0.000 0.000 1.058 178 S CA 0.098 58.238 58.200 -0.099 0.000 0.794 178 S CB -0.233 62.841 63.200 -0.210 0.000 0.842 178 S HN 0.400 nan 8.310 nan 0.000 0.526 179 H N 1.511 120.562 119.070 -0.032 0.000 2.372 179 H HA 0.202 4.758 4.556 0.001 0.000 0.301 179 H C 2.087 177.370 175.328 -0.075 0.000 1.065 179 H CA 0.866 56.883 56.048 -0.053 0.000 1.364 179 H CB -0.697 29.027 29.762 -0.063 0.000 1.406 179 H HN 0.195 nan 8.280 nan 0.000 0.521 180 L N 1.623 122.863 121.223 0.027 0.000 2.027 180 L HA 0.001 4.341 4.340 0.001 0.000 0.206 180 L C -0.851 175.965 176.870 -0.090 0.000 1.074 180 L CA 1.411 56.221 54.840 -0.049 0.000 0.745 180 L CB -1.216 40.832 42.059 -0.020 0.000 0.898 180 L HN 0.056 nan 8.230 nan 0.000 0.433 181 P HA -0.201 nan 4.420 nan 0.000 0.216 181 P C 2.091 179.348 177.300 -0.071 0.000 1.157 181 P CA 1.894 64.950 63.100 -0.074 0.000 0.880 181 P CB -0.114 31.558 31.700 -0.047 0.000 0.791 182 V N -1.105 118.791 119.914 -0.029 0.000 2.287 182 V HA -0.285 3.836 4.120 0.001 0.000 0.248 182 V C 2.375 178.434 176.094 -0.057 0.000 1.053 182 V CA 1.912 64.195 62.300 -0.029 0.000 1.027 182 V CB -1.049 30.777 31.823 0.005 0.000 0.646 182 V HN 0.099 nan 8.190 nan 0.000 0.447 183 M N -0.908 118.649 119.600 -0.072 0.000 2.156 183 M HA -0.067 4.414 4.480 0.001 0.000 0.264 183 M C 2.267 178.490 176.300 -0.129 0.000 1.067 183 M CA 1.393 56.640 55.300 -0.089 0.000 1.131 183 M CB -1.245 31.302 32.600 -0.089 0.000 1.368 183 M HN 0.255 nan 8.290 nan 0.000 0.416 184 V N -0.216 119.572 119.914 -0.211 0.000 2.332 184 V HA -0.250 3.870 4.120 0.001 0.000 0.248 184 V C 2.686 178.700 176.094 -0.133 0.000 1.055 184 V CA 2.146 64.284 62.300 -0.270 0.000 1.038 184 V CB -0.845 30.718 31.823 -0.434 0.000 0.651 184 V HN 0.512 nan 8.190 nan 0.000 0.450 185 S N -0.612 115.018 115.700 -0.117 0.000 2.371 185 S HA -0.090 4.381 4.470 0.001 0.000 0.224 185 S C 2.148 176.702 174.600 -0.077 0.000 1.029 185 S CA 1.324 59.462 58.200 -0.105 0.000 0.978 185 S CB -0.263 62.872 63.200 -0.108 0.000 0.833 185 S HN 0.597 nan 8.310 nan 0.000 0.466 186 A N 1.446 124.231 122.820 -0.059 0.000 1.908 186 A HA 0.130 4.450 4.320 0.001 0.000 0.218 186 A C 2.424 180.002 177.584 -0.011 0.000 1.181 186 A CA 1.898 53.916 52.037 -0.031 0.000 0.627 186 A CB -1.343 17.640 19.000 -0.028 0.000 0.818 186 A HN 0.748 nan 8.150 nan 0.000 0.445 187 A N -0.699 122.112 122.820 -0.016 0.000 2.019 187 A HA 0.016 4.337 4.320 0.001 0.000 0.219 187 A C 2.102 179.708 177.584 0.036 0.000 1.164 187 A CA 1.641 53.684 52.037 0.012 0.000 0.644 187 A CB -0.517 18.490 19.000 0.012 0.000 0.805 187 A HN 0.725 nan 8.150 nan 0.000 0.449 188 L N -0.063 121.175 121.223 0.025 0.000 2.027 188 L HA -0.070 4.271 4.340 0.001 0.000 0.206 188 L C 2.188 179.130 176.870 0.120 0.000 1.074 188 L CA 1.770 56.646 54.840 0.060 0.000 0.745 188 L CB -0.450 41.607 42.059 -0.005 0.000 0.898 188 L HN 0.406 nan 8.230 nan 0.000 0.433 189 I N -0.569 120.054 120.570 0.089 0.000 2.163 189 I HA -0.344 3.827 4.170 0.001 0.000 0.243 189 I C 2.589 178.774 176.117 0.113 0.000 1.085 189 I CA 1.558 62.950 61.300 0.154 0.000 1.347 189 I CB -0.506 37.551 38.000 0.097 0.000 1.044 189 I HN 0.408 nan 8.210 nan 0.000 0.408 190 Q N 0.582 120.423 119.800 0.069 0.000 2.096 190 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 190 Q C 2.500 178.534 176.000 0.057 0.000 0.982 190 Q CA 1.857 57.691 55.803 0.052 0.000 0.850 190 Q CB -0.337 28.423 28.738 0.037 0.000 0.901 190 Q HN 0.617 nan 8.270 nan 0.000 0.422 191 A N 0.412 123.272 122.820 0.067 0.000 1.877 191 A HA -0.196 4.124 4.320 0.001 0.000 0.216 191 A C 2.379 180.001 177.584 0.064 0.000 1.186 191 A CA 1.390 53.465 52.037 0.064 0.000 0.620 191 A CB -0.997 18.046 19.000 0.073 0.000 0.822 191 A HN 0.501 nan 8.150 nan 0.000 0.443 192 C N -0.939 118.415 119.300 0.091 0.000 2.429 192 C HA 0.033 4.493 4.460 0.001 0.000 0.277 192 C C 3.260 178.268 174.990 0.029 0.000 1.262 192 C CA 0.849 59.904 59.018 0.061 0.000 1.733 192 C CB -1.369 26.424 27.740 0.088 0.000 2.010 192 C HN 0.695 nan 8.230 nan 0.000 0.483 193 A N 0.347 123.194 122.820 0.045 0.000 2.121 193 A HA 0.148 4.469 4.320 0.001 0.000 0.218 193 A C 2.235 179.831 177.584 0.019 0.000 1.154 193 A CA 1.661 53.715 52.037 0.027 0.000 0.679 193 A CB -0.781 18.242 19.000 0.038 0.000 0.795 193 A HN 0.598 nan 8.150 nan 0.000 0.458 194 G N -0.508 108.307 108.800 0.024 0.000 2.813 194 G HA2 0.129 4.090 3.960 0.001 0.000 0.209 194 G HA3 0.129 4.090 3.960 0.001 0.000 0.209 194 G C 0.510 175.419 174.900 0.014 0.000 1.150 194 G CA 0.408 45.520 45.100 0.019 0.000 0.785 194 G HN 0.525 nan 8.290 nan 0.000 0.535 195 E N 0.933 121.139 120.200 0.010 0.000 2.558 195 E HA 0.050 4.401 4.350 0.001 0.000 0.255 195 E C 1.338 177.939 176.600 0.001 0.000 0.968 195 E CA 0.381 56.783 56.400 0.004 0.000 0.939 195 E CB 0.484 30.181 29.700 -0.005 0.000 0.921 195 E HN 0.230 nan 8.360 nan 0.000 0.477 196 K N 3.079 123.480 120.400 0.003 0.000 2.262 196 K HA -0.021 4.300 4.320 0.001 0.000 0.200 196 K C 0.138 176.737 176.600 -0.001 0.000 1.049 196 K CA 0.400 56.688 56.287 0.002 0.000 0.979 196 K CB 0.243 32.746 32.500 0.004 0.000 0.773 196 K HN 0.560 nan 8.250 nan 0.000 0.474 197 D N 0.250 120.649 120.400 -0.002 0.000 2.317 197 D HA 0.024 4.665 4.640 0.001 0.000 0.252 197 D C 0.850 177.145 176.300 -0.008 0.000 1.174 197 D CA 0.021 54.019 54.000 -0.004 0.000 0.866 197 D CB 1.593 42.391 40.800 -0.004 0.000 1.127 197 D HN 0.177 nan 8.370 nan 0.000 0.467 198 G N 3.864 112.659 108.800 -0.008 0.000 2.422 198 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 198 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 198 G C 1.126 176.017 174.900 -0.014 0.000 1.146 198 G CA 0.355 45.449 45.100 -0.010 0.000 0.769 198 G HN 0.500 nan 8.290 nan 0.000 0.547 199 D N 0.805 121.197 120.400 -0.013 0.000 2.097 199 D HA -0.081 4.560 4.640 0.001 0.000 0.195 199 D C 2.570 178.858 176.300 -0.020 0.000 0.989 199 D CA 0.580 54.571 54.000 -0.015 0.000 0.827 199 D CB -0.220 40.573 40.800 -0.012 0.000 0.966 199 D HN 0.367 nan 8.370 nan 0.000 0.456 200 I N 0.429 120.988 120.570 -0.019 0.000 2.226 200 I HA -0.234 3.936 4.170 0.001 0.000 0.245 200 I C 2.421 178.517 176.117 -0.035 0.000 1.100 200 I CA 0.436 61.721 61.300 -0.024 0.000 1.374 200 I CB -0.164 37.826 38.000 -0.017 0.000 1.057 200 I HN -0.013 nan 8.210 nan 0.000 0.413 201 L N 1.272 122.476 121.223 -0.031 0.000 1.989 201 L HA -0.262 4.078 4.340 0.001 0.000 0.211 201 L C 2.528 179.367 176.870 -0.051 0.000 1.071 201 L CA 2.005 56.821 54.840 -0.040 0.000 0.749 201 L CB -0.638 41.405 42.059 -0.027 0.000 0.890 201 L HN 0.108 nan 8.230 nan 0.000 0.431 202 K N -0.999 119.377 120.400 -0.039 0.000 2.026 202 K HA -0.227 4.094 4.320 0.001 0.000 0.208 202 K C 2.178 178.749 176.600 -0.048 0.000 1.048 202 K CA 1.870 58.133 56.287 -0.040 0.000 0.929 202 K CB -0.376 32.107 32.500 -0.028 0.000 0.713 202 K HN 0.303 nan 8.250 nan 0.000 0.439 203 L N 1.056 122.253 121.223 -0.044 0.000 2.042 203 L HA -0.113 4.228 4.340 0.001 0.000 0.210 203 L C 2.200 179.030 176.870 -0.067 0.000 1.076 203 L CA 2.138 56.951 54.840 -0.046 0.000 0.749 203 L CB -0.755 41.282 42.059 -0.036 0.000 0.893 203 L HN 0.252 nan 8.230 nan 0.000 0.432 204 A N -1.188 121.581 122.820 -0.084 0.000 1.933 204 A HA -0.262 4.058 4.320 0.001 0.000 0.218 204 A C 2.182 179.657 177.584 -0.182 0.000 1.175 204 A CA 1.804 53.762 52.037 -0.131 0.000 0.628 204 A CB -0.575 18.339 19.000 -0.142 0.000 0.814 204 A HN 0.660 nan 8.150 nan 0.000 0.444 205 Q N -0.359 119.350 119.800 -0.152 0.000 2.096 205 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 205 Q C 1.886 177.822 176.000 -0.107 0.000 0.982 205 Q CA 1.848 57.564 55.803 -0.146 0.000 0.850 205 Q CB -0.299 28.383 28.738 -0.093 0.000 0.901 205 Q HN 0.819 nan 8.270 nan 0.000 0.422 206 N N -0.182 118.472 118.700 -0.077 0.000 2.244 206 N HA -0.075 4.665 4.740 0.001 0.000 0.183 206 N C 1.431 176.910 175.510 -0.051 0.000 1.016 206 N CA 0.610 53.629 53.050 -0.052 0.000 0.866 206 N CB 0.134 38.598 38.487 -0.039 0.000 0.980 206 N HN 0.155 nan 8.380 nan 0.000 0.430 207 L N 0.383 121.566 121.223 -0.067 0.000 2.416 207 L HA 0.243 4.584 4.340 0.001 0.000 0.216 207 L C 0.719 177.556 176.870 -0.054 0.000 1.098 207 L CA -0.521 54.287 54.840 -0.053 0.000 0.840 207 L CB -0.200 41.828 42.059 -0.051 0.000 0.981 207 L HN 0.042 nan 8.230 nan 0.000 0.462 208 A N 0.129 122.888 122.820 -0.101 0.000 2.567 208 A HA 0.237 4.558 4.320 0.001 0.000 0.240 208 A C 0.490 178.084 177.584 0.016 0.000 1.053 208 A CA 0.750 52.734 52.037 -0.089 0.000 0.755 208 A CB 0.386 19.239 19.000 -0.245 0.000 0.978 208 A HN 0.248 nan 8.150 nan 0.000 0.507 209 S N 0.748 116.494 115.700 0.077 0.000 3.516 209 S HA 0.467 4.938 4.470 0.001 0.000 0.288 209 S C 1.652 176.313 174.600 0.102 0.000 1.051 209 S CA 0.387 58.631 58.200 0.073 0.000 1.109 209 S CB 0.549 63.774 63.200 0.042 0.000 1.338 209 S HN 0.756 nan 8.310 nan 0.000 0.743 210 S N 0.689 116.428 115.700 0.064 0.000 2.374 210 S HA -0.046 4.424 4.470 0.001 0.000 0.227 210 S C 1.904 176.534 174.600 0.052 0.000 1.037 210 S CA 1.688 59.918 58.200 0.050 0.000 1.024 210 S CB -1.175 62.042 63.200 0.028 0.000 0.861 210 S HN 0.808 nan 8.310 nan 0.000 0.456 211 G N 0.634 109.471 108.800 0.062 0.000 2.459 211 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 211 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 211 G C 1.261 176.198 174.900 0.062 0.000 1.183 211 G CA 0.880 46.011 45.100 0.053 0.000 0.776 211 G HN 0.499 nan 8.290 nan 0.000 0.552 212 F N 1.321 121.270 119.950 -0.001 0.000 2.146 212 F HA 0.053 4.574 4.527 -0.009 0.000 0.298 212 F C 2.740 178.540 175.800 -0.000 0.000 1.096 212 F CA 1.713 59.713 58.000 0.001 0.000 1.275 212 F CB -0.139 38.862 39.000 0.001 0.000 1.008 212 F HN 0.073 nan 8.300 nan 0.000 0.480 213 R N 0.349 120.912 120.500 0.105 0.000 2.083 213 R HA -0.192 4.149 4.340 0.001 0.000 0.237 213 R C 1.908 178.159 176.300 -0.082 0.000 1.137 213 R CA 2.282 58.399 56.100 0.028 0.000 0.951 213 R CB -0.552 29.789 30.300 0.068 0.000 0.851 213 R HN 0.235 nan 8.270 nan 0.000 0.434 214 D N -0.642 119.717 120.400 -0.067 0.000 2.097 214 D HA -0.102 4.539 4.640 0.001 0.000 0.197 214 D C 1.824 178.044 176.300 -0.133 0.000 0.984 214 D CA 1.928 55.882 54.000 -0.076 0.000 0.826 214 D CB -0.463 40.309 40.800 -0.046 0.000 0.973 214 D HN 0.287 nan 8.370 nan 0.000 0.460 215 T N -0.045 114.398 114.554 -0.185 0.000 2.867 215 T HA -0.098 4.252 4.350 0.001 0.000 0.268 215 T C 1.943 176.470 174.700 -0.288 0.000 1.057 215 T CA 1.413 63.389 62.100 -0.207 0.000 1.136 215 T CB -0.146 68.609 68.868 -0.188 0.000 0.874 215 T HN 0.178 nan 8.240 nan 0.000 0.466 216 S N 0.925 116.349 115.700 -0.459 0.000 2.548 216 S HA 0.147 4.618 4.470 0.001 0.000 0.215 216 S C 1.832 176.300 174.600 -0.220 0.000 0.976 216 S CA -0.238 57.691 58.200 -0.453 0.000 0.908 216 S CB -0.131 62.555 63.200 -0.855 0.000 0.781 216 S HN 0.385 nan 8.310 nan 0.000 0.519 217 R N 1.651 122.054 120.500 -0.162 0.000 2.070 217 R HA -0.089 4.251 4.340 0.001 0.000 0.233 217 R C 2.245 178.507 176.300 -0.063 0.000 1.137 217 R CA 2.165 58.213 56.100 -0.087 0.000 0.945 217 R CB -0.676 29.586 30.300 -0.063 0.000 0.845 217 R HN 0.485 nan 8.270 nan 0.000 0.430 218 V N -1.924 117.952 119.914 -0.063 0.000 2.809 218 V HA 0.127 4.248 4.120 0.001 0.000 0.256 218 V C 2.012 178.082 176.094 -0.040 0.000 1.080 218 V CA 1.644 63.921 62.300 -0.039 0.000 1.102 218 V CB -0.808 30.997 31.823 -0.029 0.000 0.705 218 V HN 0.420 nan 8.190 nan 0.000 0.475 219 G N 0.732 109.495 108.800 -0.061 0.000 2.509 219 G HA2 0.069 4.030 3.960 0.001 0.000 0.218 219 G HA3 0.069 4.030 3.960 0.001 0.000 0.218 219 G C 1.228 176.109 174.900 -0.032 0.000 1.124 219 G CA 0.611 45.679 45.100 -0.052 0.000 0.776 219 G HN 0.825 nan 8.290 nan 0.000 0.547 220 G N -0.011 108.771 108.800 -0.030 0.000 3.605 220 G HA2 0.492 4.453 3.960 0.001 0.000 0.277 220 G HA3 0.492 4.453 3.960 0.001 0.000 0.277 220 G C 0.728 175.623 174.900 -0.007 0.000 1.093 220 G CA 0.381 45.476 45.100 -0.010 0.000 0.821 220 G HN 0.535 nan 8.290 nan 0.000 0.532 221 G N 0.131 108.924 108.800 -0.011 0.000 2.516 221 G HA2 0.181 4.141 3.960 0.001 0.000 0.276 221 G HA3 0.181 4.141 3.960 0.001 0.000 0.276 221 G C 0.052 174.949 174.900 -0.004 0.000 1.390 221 G CA -0.721 44.376 45.100 -0.006 0.000 1.050 221 G HN 0.209 nan 8.290 nan 0.000 0.519 222 N N 1.116 119.814 118.700 -0.003 0.000 2.434 222 N HA 0.059 4.800 4.740 0.001 0.000 0.268 222 N C -1.158 174.348 175.510 -0.007 0.000 1.256 222 N CA -1.237 51.811 53.050 -0.003 0.000 0.914 222 N CB 1.660 40.146 38.487 -0.002 0.000 1.088 222 N HN 0.032 nan 8.380 nan 0.000 0.478 223 P HA -0.037 nan 4.420 nan 0.000 0.222 223 P C 0.470 177.764 177.300 -0.010 0.000 1.153 223 P CA 1.054 64.149 63.100 -0.008 0.000 0.798 223 P CB 0.561 32.258 31.700 -0.005 0.000 0.796 224 E N 0.303 120.499 120.200 -0.007 0.000 2.047 224 E HA -0.087 4.263 4.350 0.001 0.000 0.191 224 E C 2.227 178.820 176.600 -0.012 0.000 0.987 224 E CA 0.989 57.385 56.400 -0.007 0.000 0.799 224 E CB -1.151 28.547 29.700 -0.004 0.000 0.752 224 E HN 0.217 nan 8.360 nan 0.000 0.449 225 L N -0.013 121.200 121.223 -0.016 0.000 2.046 225 L HA -0.073 4.268 4.340 0.001 0.000 0.208 225 L C 2.455 179.301 176.870 -0.040 0.000 1.077 225 L CA 1.286 56.111 54.840 -0.025 0.000 0.747 225 L CB -0.882 41.168 42.059 -0.015 0.000 0.896 225 L HN 0.271 nan 8.230 nan 0.000 0.432 226 G N -0.487 108.293 108.800 -0.034 0.000 2.418 226 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 226 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 226 G C 1.586 176.446 174.900 -0.066 0.000 1.158 226 G CA 1.344 46.412 45.100 -0.052 0.000 0.771 226 G HN 0.298 nan 8.290 nan 0.000 0.545 227 T N 1.283 115.813 114.554 -0.039 0.000 2.746 227 T HA -0.052 4.299 4.350 0.001 0.000 0.267 227 T C 2.507 177.198 174.700 -0.014 0.000 1.039 227 T CA 1.183 63.267 62.100 -0.028 0.000 1.142 227 T CB -0.180 68.681 68.868 -0.012 0.000 0.866 227 T HN 0.154 nan 8.240 nan 0.000 0.444 228 M N 0.311 119.910 119.600 -0.002 0.000 2.132 228 M HA -0.015 4.466 4.480 0.001 0.000 0.263 228 M C 2.416 178.735 176.300 0.033 0.000 1.065 228 M CA 1.551 56.885 55.300 0.056 0.000 1.122 228 M CB -0.536 32.063 32.600 -0.001 0.000 1.365 228 M HN 0.301 nan 8.290 nan 0.000 0.411 229 M N -0.205 119.323 119.600 -0.120 0.000 2.117 229 M HA -0.157 4.324 4.480 0.001 0.000 0.262 229 M C 2.459 178.587 176.300 -0.287 0.000 1.065 229 M CA 1.824 56.928 55.300 -0.327 0.000 1.114 229 M CB -0.671 31.511 32.600 -0.696 0.000 1.361 229 M HN 0.330 nan 8.290 nan 0.000 0.408 230 A N 0.010 122.713 122.820 -0.195 0.000 1.902 230 A HA -0.152 4.169 4.320 0.001 0.000 0.217 230 A C 2.217 179.763 177.584 -0.063 0.000 1.181 230 A CA 2.266 54.230 52.037 -0.121 0.000 0.623 230 A CB -1.180 17.768 19.000 -0.086 0.000 0.818 230 A HN 0.473 nan 8.150 nan 0.000 0.443 231 T N -1.480 113.060 114.554 -0.023 0.000 2.708 231 T HA -0.145 4.205 4.350 0.001 0.000 0.266 231 T C 1.636 176.281 174.700 -0.092 0.000 1.037 231 T CA 1.850 63.920 62.100 -0.049 0.000 1.146 231 T CB -0.398 68.460 68.868 -0.017 0.000 0.865 231 T HN 0.557 nan 8.240 nan 0.000 0.435 232 Y N 0.584 120.842 120.300 -0.069 0.000 2.517 232 Y HA 0.258 4.808 4.550 0.001 0.000 0.281 232 Y C 1.758 177.642 175.900 -0.026 0.000 1.125 232 Y CA 0.183 58.258 58.100 -0.043 0.000 1.283 232 Y CB 0.188 38.626 38.460 -0.037 0.000 1.042 232 Y HN 0.088 nan 8.280 nan 0.000 0.547 233 N N -0.211 118.535 118.700 0.077 0.000 2.416 233 N HA 0.006 4.747 4.740 0.001 0.000 0.267 233 N C 1.337 176.851 175.510 0.006 0.000 1.294 233 N CA 0.001 53.089 53.050 0.063 0.000 0.891 233 N CB -0.024 38.543 38.487 0.133 0.000 1.238 233 N HN 0.197 nan 8.380 nan 0.000 0.508 234 Q N 0.404 120.190 119.800 -0.023 0.000 2.061 234 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 234 Q C 1.270 177.247 176.000 -0.038 0.000 0.984 234 Q CA 1.482 57.261 55.803 -0.040 0.000 0.846 234 Q CB 0.219 28.926 28.738 -0.052 0.000 0.902 234 Q HN 0.443 nan 8.270 nan 0.000 0.421 235 R N -0.371 120.110 120.500 -0.030 0.000 2.070 235 R HA -0.098 4.243 4.340 0.001 0.000 0.233 235 R C 2.392 178.661 176.300 -0.051 0.000 1.137 235 R CA 1.311 57.392 56.100 -0.032 0.000 0.945 235 R CB -0.444 29.844 30.300 -0.019 0.000 0.845 235 R HN 0.272 nan 8.270 nan 0.000 0.430 236 A N 1.212 123.998 122.820 -0.056 0.000 1.898 236 A HA -0.141 4.180 4.320 0.001 0.000 0.216 236 A C 2.092 179.566 177.584 -0.183 0.000 1.181 236 A CA 1.020 52.986 52.037 -0.119 0.000 0.620 236 A CB -0.441 18.498 19.000 -0.101 0.000 0.819 236 A HN 0.231 nan 8.150 nan 0.000 0.442 237 L N -0.564 120.593 121.223 -0.109 0.000 2.056 237 L HA -0.080 4.261 4.340 0.001 0.000 0.207 237 L C 2.128 178.930 176.870 -0.113 0.000 1.078 237 L CA 1.468 56.242 54.840 -0.111 0.000 0.749 237 L CB -0.498 41.533 42.059 -0.046 0.000 0.901 237 L HN 0.262 nan 8.230 nan 0.000 0.433 238 L N -0.159 121.017 121.223 -0.078 0.000 2.042 238 L HA -0.231 4.109 4.340 0.001 0.000 0.210 238 L C 2.628 179.464 176.870 -0.056 0.000 1.076 238 L CA 1.835 56.644 54.840 -0.052 0.000 0.749 238 L CB -1.245 40.793 42.059 -0.035 0.000 0.893 238 L HN 0.402 nan 8.230 nan 0.000 0.432 239 K N 0.042 120.389 120.400 -0.089 0.000 2.026 239 K HA -0.114 4.207 4.320 0.001 0.000 0.208 239 K C 2.188 178.716 176.600 -0.119 0.000 1.048 239 K CA 1.913 58.152 56.287 -0.081 0.000 0.929 239 K CB -0.410 32.032 32.500 -0.097 0.000 0.713 239 K HN 0.121 nan 8.250 nan 0.000 0.439 240 S N 0.658 116.155 115.700 -0.337 0.000 2.370 240 S HA -0.086 4.385 4.470 0.001 0.000 0.226 240 S C 1.878 176.484 174.600 0.010 0.000 1.033 240 S CA 1.406 59.326 58.200 -0.467 0.000 1.011 240 S CB -0.341 62.371 63.200 -0.813 0.000 0.852 240 S HN 0.260 nan 8.310 nan 0.000 0.457 241 L N 1.158 122.378 121.223 -0.004 0.000 2.046 241 L HA -0.204 4.137 4.340 0.001 0.000 0.208 241 L C 2.743 179.712 176.870 0.166 0.000 1.077 241 L CA 1.329 56.224 54.840 0.092 0.000 0.747 241 L CB -0.506 41.568 42.059 0.024 0.000 0.896 241 L HN 0.354 nan 8.230 nan 0.000 0.432 242 Q N -0.364 119.498 119.800 0.103 0.000 2.050 242 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 242 Q C 1.854 177.939 176.000 0.142 0.000 0.980 242 Q CA 1.749 57.613 55.803 0.102 0.000 0.840 242 Q CB -0.102 28.671 28.738 0.059 0.000 0.898 242 Q HN 0.443 nan 8.270 nan 0.000 0.424 243 D N -0.380 120.146 120.400 0.209 0.000 2.117 243 D HA -0.171 4.469 4.640 0.001 0.000 0.197 243 D C 1.543 178.051 176.300 0.347 0.000 0.987 243 D CA 0.941 55.107 54.000 0.276 0.000 0.829 243 D CB -0.327 40.767 40.800 0.490 0.000 0.961 243 D HN 0.259 nan 8.370 nan 0.000 0.460 244 Y N 1.474 121.950 120.300 0.294 0.000 2.128 244 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 244 Y C 2.444 178.453 175.900 0.181 0.000 1.154 244 Y CA 1.836 60.096 58.100 0.266 0.000 1.149 244 Y CB -0.043 38.529 38.460 0.188 0.000 0.976 244 Y HN -0.186 nan 8.280 nan 0.000 0.505 245 R N 0.094 120.719 120.500 0.209 0.000 2.096 245 R HA -0.196 4.145 4.340 0.001 0.000 0.235 245 R C 2.205 178.492 176.300 -0.023 0.000 1.127 245 R CA 1.895 58.051 56.100 0.092 0.000 0.968 245 R CB -0.194 30.184 30.300 0.130 0.000 0.861 245 R HN 0.512 nan 8.270 nan 0.000 0.440 246 Q N -1.107 118.674 119.800 -0.032 0.000 2.050 246 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 246 Q C 1.894 177.790 176.000 -0.174 0.000 0.980 246 Q CA 2.070 57.804 55.803 -0.115 0.000 0.840 246 Q CB -0.152 28.491 28.738 -0.159 0.000 0.898 246 Q HN 0.600 nan 8.270 nan 0.000 0.424 247 H N -0.101 118.896 119.070 -0.122 0.000 2.353 247 H HA -0.129 4.428 4.556 0.002 0.000 0.300 247 H C 1.914 177.118 175.328 -0.206 0.000 1.090 247 H CA 1.254 57.206 56.048 -0.160 0.000 1.327 247 H CB 0.022 29.670 29.762 -0.190 0.000 1.383 247 H HN 0.115 nan 8.280 nan 0.000 0.508 248 L N 0.784 121.887 121.223 -0.200 0.000 2.017 248 L HA -0.187 4.154 4.340 0.001 0.000 0.208 248 L C 1.449 178.278 176.870 -0.068 0.000 1.073 248 L CA 1.791 56.522 54.840 -0.182 0.000 0.745 248 L CB -0.357 41.559 42.059 -0.239 0.000 0.894 248 L HN 0.173 nan 8.230 nan 0.000 0.432 249 D N -0.650 119.717 120.400 -0.055 0.000 2.133 249 D HA -0.237 4.404 4.640 0.001 0.000 0.195 249 D C 2.219 178.501 176.300 -0.029 0.000 0.997 249 D CA 1.547 55.529 54.000 -0.031 0.000 0.840 249 D CB -0.159 40.623 40.800 -0.031 0.000 0.947 249 D HN 0.542 nan 8.370 nan 0.000 0.452 250 Q N -0.405 119.372 119.800 -0.038 0.000 2.084 250 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 250 Q C 2.146 178.141 176.000 -0.008 0.000 0.978 250 Q CA 0.522 56.310 55.803 -0.025 0.000 0.844 250 Q CB -0.093 28.630 28.738 -0.025 0.000 0.898 250 Q HN 0.166 nan 8.270 nan 0.000 0.426 251 L N 0.742 121.963 121.223 -0.002 0.000 2.046 251 L HA -0.148 4.192 4.340 0.001 0.000 0.208 251 L C 1.941 178.824 176.870 0.021 0.000 1.077 251 L CA 1.559 56.407 54.840 0.014 0.000 0.747 251 L CB -0.387 41.675 42.059 0.006 0.000 0.896 251 L HN 0.229 nan 8.230 nan 0.000 0.432 252 I N -1.227 119.350 120.570 0.012 0.000 2.208 252 I HA -0.345 3.825 4.170 0.001 0.000 0.245 252 I C 2.199 178.320 176.117 0.007 0.000 1.097 252 I CA 1.730 63.042 61.300 0.019 0.000 1.363 252 I CB -0.704 37.305 38.000 0.015 0.000 1.051 252 I HN 0.267 nan 8.210 nan 0.000 0.413 253 T N 1.417 115.965 114.554 -0.009 0.000 2.684 253 T HA -0.155 4.196 4.350 0.001 0.000 0.267 253 T C 1.952 176.624 174.700 -0.047 0.000 1.036 253 T CA 1.312 63.396 62.100 -0.026 0.000 1.148 253 T CB -0.357 68.493 68.868 -0.030 0.000 0.863 253 T HN 0.243 nan 8.240 nan 0.000 0.436 254 L N 0.143 121.344 121.223 -0.037 0.000 2.012 254 L HA -0.087 4.254 4.340 0.001 0.000 0.210 254 L C 2.479 179.285 176.870 -0.107 0.000 1.073 254 L CA 1.366 56.167 54.840 -0.065 0.000 0.748 254 L CB -0.607 41.448 42.059 -0.007 0.000 0.891 254 L HN 0.279 nan 8.230 nan 0.000 0.431 255 I N -0.873 119.699 120.570 0.003 0.000 2.252 255 I HA -0.251 3.919 4.170 0.001 0.000 0.245 255 I C 2.613 178.727 176.117 -0.005 0.000 1.102 255 I CA 1.075 62.427 61.300 0.087 0.000 1.385 255 I CB -0.266 37.840 38.000 0.176 0.000 1.064 255 I HN 0.143 nan 8.210 nan 0.000 0.414 256 S N 0.547 116.237 115.700 -0.017 0.000 2.400 256 S HA -0.190 4.280 4.470 0.001 0.000 0.232 256 S C 1.409 175.953 174.600 -0.093 0.000 1.025 256 S CA 1.536 59.719 58.200 -0.028 0.000 0.993 256 S CB -0.534 62.654 63.200 -0.021 0.000 0.808 256 S HN 0.529 nan 8.310 nan 0.000 0.478 257 N N 0.408 119.008 118.700 -0.167 0.000 2.235 257 N HA 0.162 4.902 4.740 0.001 0.000 0.209 257 N C -0.634 174.638 175.510 -0.396 0.000 1.122 257 N CA -0.111 52.812 53.050 -0.212 0.000 0.845 257 N CB 0.269 38.657 38.487 -0.164 0.000 1.004 257 N HN 0.255 nan 8.380 nan 0.000 0.499 258 Q N 0.254 119.655 119.800 -0.664 0.000 2.475 258 Q HA -0.190 4.151 4.340 0.001 0.000 0.280 258 Q C -0.813 174.257 176.000 -1.550 0.000 1.234 258 Q CA 0.383 55.305 55.803 -1.470 0.000 0.873 258 Q CB -1.075 27.201 28.738 -0.771 0.000 1.256 258 Q HN 0.410 nan 8.270 nan 0.000 0.475 259 Q N -0.695 118.536 119.800 -0.949 0.000 3.181 259 Q HA 0.009 4.350 4.340 0.001 0.000 0.293 259 Q C 0.220 176.096 176.000 -0.207 0.000 1.406 259 Q CA 0.262 55.792 55.803 -0.455 0.000 1.026 259 Q CB -0.389 28.214 28.738 -0.225 0.000 1.630 259 Q HN 0.507 nan 8.270 nan 0.000 0.553 260 W N 1.055 122.369 121.300 0.024 0.000 2.381 260 W HA -0.077 4.590 4.660 0.010 0.000 0.301 260 W C -0.572 175.979 176.519 0.053 0.000 1.205 260 W CA 0.154 57.522 57.345 0.039 0.000 1.285 260 W CB -1.147 28.333 29.460 0.033 0.000 1.133 260 W HN 0.445 nan 8.180 nan 0.000 0.521 261 P HA -0.234 nan 4.420 nan 0.000 0.215 261 P C 1.224 178.602 177.300 0.130 0.000 1.153 261 P CA 1.990 65.165 63.100 0.125 0.000 0.853 261 P CB -0.031 31.701 31.700 0.054 0.000 0.788 262 E N -0.491 119.765 120.200 0.094 0.000 2.107 262 E HA -0.139 4.212 4.350 0.001 0.000 0.191 262 E C 1.788 178.457 176.600 0.115 0.000 0.982 262 E CA 0.668 57.115 56.400 0.078 0.000 0.809 262 E CB -1.155 28.562 29.700 0.028 0.000 0.756 262 E HN -0.002 nan 8.360 nan 0.000 0.459 263 L N 0.192 121.512 121.223 0.161 0.000 2.046 263 L HA -0.116 4.224 4.340 0.001 0.000 0.208 263 L C 2.301 179.274 176.870 0.171 0.000 1.077 263 L CA 2.512 57.458 54.840 0.177 0.000 0.747 263 L CB -0.898 41.329 42.059 0.280 0.000 0.896 263 L HN 0.397 nan 8.230 nan 0.000 0.432 264 H N -0.721 118.418 119.070 0.115 0.000 2.319 264 H HA -0.203 4.355 4.556 0.003 0.000 0.299 264 H C 2.522 177.880 175.328 0.050 0.000 1.092 264 H CA 2.083 58.175 56.048 0.074 0.000 1.302 264 H CB -0.035 29.771 29.762 0.074 0.000 1.373 264 H HN 0.262 nan 8.280 nan 0.000 0.497 265 R N 0.461 121.126 120.500 0.275 0.000 2.083 265 R HA -0.153 4.187 4.340 0.001 0.000 0.237 265 R C 2.550 178.899 176.300 0.082 0.000 1.137 265 R CA 1.650 57.856 56.100 0.177 0.000 0.951 265 R CB -0.535 29.836 30.300 0.118 0.000 0.851 265 R HN 0.523 nan 8.270 nan 0.000 0.434 266 L N 0.972 122.235 121.223 0.066 0.000 2.042 266 L HA -0.198 4.142 4.340 0.001 0.000 0.210 266 L C 2.198 179.069 176.870 0.000 0.000 1.076 266 L CA 1.440 56.299 54.840 0.032 0.000 0.749 266 L CB -0.172 41.911 42.059 0.039 0.000 0.893 266 L HN 0.284 nan 8.230 nan 0.000 0.432 267 L N -0.658 120.554 121.223 -0.019 0.000 2.156 267 L HA -0.183 4.158 4.340 0.001 0.000 0.208 267 L C 2.585 179.406 176.870 -0.081 0.000 1.095 267 L CA 0.945 55.749 54.840 -0.061 0.000 0.770 267 L CB -0.438 41.567 42.059 -0.091 0.000 0.914 267 L HN 0.388 nan 8.230 nan 0.000 0.439 268 Q N 0.481 120.229 119.800 -0.086 0.000 2.079 268 Q HA -0.262 4.079 4.340 0.001 0.000 0.200 268 Q C 2.159 178.150 176.000 -0.016 0.000 0.974 268 Q CA 1.711 57.482 55.803 -0.053 0.000 0.840 268 Q CB -0.150 28.590 28.738 0.005 0.000 0.898 268 Q HN 0.421 nan 8.270 nan 0.000 0.430 269 Q N -0.653 119.145 119.800 -0.003 0.000 2.084 269 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 269 Q C 1.808 177.799 176.000 -0.014 0.000 0.978 269 Q CA 2.224 58.025 55.803 -0.002 0.000 0.844 269 Q CB -0.199 28.540 28.738 0.002 0.000 0.898 269 Q HN 0.670 nan 8.270 nan 0.000 0.426 270 T N -0.897 113.641 114.554 -0.027 0.000 2.867 270 T HA -0.148 4.202 4.350 0.001 0.000 0.268 270 T C 1.667 176.352 174.700 -0.024 0.000 1.057 270 T CA 1.188 63.266 62.100 -0.035 0.000 1.136 270 T CB -0.471 68.368 68.868 -0.049 0.000 0.874 270 T HN 0.301 nan 8.240 nan 0.000 0.466 271 N N 2.465 121.150 118.700 -0.025 0.000 2.043 271 N HA -0.083 4.658 4.740 0.001 0.000 0.193 271 N C 2.293 177.802 175.510 -0.002 0.000 1.037 271 N CA 2.012 55.051 53.050 -0.018 0.000 0.851 271 N CB -1.005 37.465 38.487 -0.029 0.000 1.027 271 N HN 0.554 nan 8.380 nan 0.000 0.422 272 G N 0.052 108.852 108.800 0.001 0.000 2.422 272 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 272 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 272 G C 1.244 176.156 174.900 0.021 0.000 1.140 272 G CA 0.648 45.754 45.100 0.008 0.000 0.775 272 G HN 0.328 nan 8.290 nan 0.000 0.545 273 D N -0.003 120.412 120.400 0.025 0.000 2.144 273 D HA -0.051 4.589 4.640 0.001 0.000 0.200 273 D C 2.370 178.762 176.300 0.152 0.000 0.978 273 D CA 0.474 54.511 54.000 0.061 0.000 0.833 273 D CB -0.192 40.631 40.800 0.037 0.000 0.961 273 D HN 0.287 nan 8.370 nan 0.000 0.470 274 R N 0.738 121.295 120.500 0.095 0.000 2.120 274 R HA -0.133 4.208 4.340 0.001 0.000 0.234 274 R C 1.179 177.572 176.300 0.154 0.000 1.123 274 R CA 1.230 57.401 56.100 0.119 0.000 0.975 274 R CB 0.079 30.390 30.300 0.018 0.000 0.866 274 R HN 0.008 nan 8.270 nan 0.000 0.446 275 D N 0.642 121.091 120.400 0.082 0.000 2.182 275 D HA -0.162 4.479 4.640 0.001 0.000 0.201 275 D C 1.460 177.783 176.300 0.039 0.000 0.986 275 D CA 1.302 55.332 54.000 0.050 0.000 0.847 275 D CB -0.004 40.810 40.800 0.022 0.000 0.942 275 D HN 0.336 nan 8.370 nan 0.000 0.467 276 K N -0.521 119.893 120.400 0.024 0.000 2.283 276 K HA -0.097 4.224 4.320 0.001 0.000 0.202 276 K C 1.591 178.073 176.600 -0.197 0.000 1.048 276 K CA 0.594 56.818 56.287 -0.105 0.000 0.948 276 K CB -0.028 32.358 32.500 -0.191 0.000 0.742 276 K HN 0.292 nan 8.250 nan 0.000 0.458 277 Y N -0.393 119.884 120.300 -0.040 0.000 2.517 277 Y HA -0.056 4.495 4.550 0.002 0.000 0.281 277 Y C 1.818 177.703 175.900 -0.025 0.000 1.125 277 Y CA 0.166 58.243 58.100 -0.038 0.000 1.283 277 Y CB 0.585 39.019 38.460 -0.043 0.000 1.042 277 Y HN -0.096 nan 8.280 nan 0.000 0.547 278 V N -4.033 115.946 119.914 0.108 0.000 3.477 278 V HA 0.232 4.352 4.120 0.001 0.000 0.297 278 V C 0.456 176.569 176.094 0.032 0.000 1.433 278 V CA -0.431 61.907 62.300 0.064 0.000 1.052 278 V CB -0.204 31.652 31.823 0.055 0.000 0.895 278 V HN 0.029 nan 8.190 nan 0.000 0.438 279 E N 0.000 120.209 120.200 0.015 0.000 2.725 279 E HA 0.000 4.351 4.350 0.001 0.000 0.291 279 E CA 0.000 56.401 56.400 0.003 0.000 0.976 279 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440