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 1kaz_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAERL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 P HA 0.574 nan 4.420 nan 0.000 0.271 5 P C -0.197 177.113 177.300 0.016 0.000 1.233 5 P CA 0.387 63.493 63.100 0.011 0.000 0.789 5 P CB 1.200 32.911 31.700 0.018 0.000 0.951 6 A N 1.032 123.862 122.820 0.016 0.000 2.302 6 A HA 0.550 4.869 4.320 -0.001 0.000 0.285 6 A C 0.282 177.876 177.584 0.017 0.000 1.105 6 A CA -0.471 51.572 52.037 0.010 0.000 0.816 6 A CB 0.437 19.437 19.000 0.000 0.000 1.067 6 A HN 0.493 nan 8.150 nan 0.000 0.489 7 V N -1.015 118.905 119.914 0.010 0.000 3.019 7 V HA 0.955 5.074 4.120 -0.001 0.000 0.317 7 V C 0.252 176.345 176.094 -0.003 0.000 1.094 7 V CA -0.226 62.079 62.300 0.009 0.000 1.000 7 V CB 1.546 33.376 31.823 0.011 0.000 1.060 7 V HN 1.350 nan 8.190 nan 0.000 0.443 8 G N 1.701 110.496 108.800 -0.007 0.000 2.416 8 G HA2 0.728 4.687 3.960 -0.001 0.000 0.324 8 G HA3 0.728 4.687 3.960 -0.001 0.000 0.324 8 G C -1.028 173.866 174.900 -0.010 0.000 1.194 8 G CA -0.695 44.397 45.100 -0.013 0.000 0.922 8 G HN 0.795 nan 8.290 nan 0.000 0.467 9 I N 1.806 122.369 120.570 -0.012 0.000 2.436 9 I HA 0.231 4.400 4.170 -0.001 0.000 0.289 9 I C -1.228 174.882 176.117 -0.011 0.000 1.010 9 I CA -0.821 60.474 61.300 -0.007 0.000 1.098 9 I CB 2.478 40.475 38.000 -0.005 0.000 1.266 9 I HN 0.359 nan 8.210 nan 0.000 0.434 10 D N 7.097 127.496 120.400 -0.003 0.000 2.443 10 D HA 0.244 4.883 4.640 -0.001 0.000 0.221 10 D C -1.002 175.301 176.300 0.006 0.000 1.097 10 D CA -0.431 53.566 54.000 -0.007 0.000 0.865 10 D CB 1.215 42.018 40.800 0.006 0.000 1.034 10 D HN 0.243 nan 8.370 nan 0.000 0.511 11 L N 4.762 125.981 121.223 -0.008 0.000 2.302 11 L HA 0.579 4.919 4.340 -0.001 0.000 0.285 11 L C 0.472 177.346 176.870 0.007 0.000 1.090 11 L CA -0.104 54.740 54.840 0.007 0.000 0.866 11 L CB 0.589 42.650 42.059 0.003 0.000 1.244 11 L HN 0.420 nan 8.230 nan 0.000 0.435 12 G N 2.113 110.938 108.800 0.042 0.000 2.502 12 G HA2 0.369 4.329 3.960 -0.001 0.000 0.305 12 G HA3 0.369 4.329 3.960 -0.001 0.000 0.305 12 G C 0.587 175.530 174.900 0.073 0.000 1.190 12 G CA 0.091 45.225 45.100 0.057 0.000 0.933 12 G HN 0.603 nan 8.290 nan 0.000 0.503 13 T N -0.491 114.116 114.554 0.089 0.000 2.915 13 T HA -0.112 4.237 4.350 -0.001 0.000 0.269 13 T C 2.414 177.177 174.700 0.105 0.000 1.071 13 T CA 1.997 64.162 62.100 0.109 0.000 1.132 13 T CB -0.199 68.754 68.868 0.142 0.000 0.878 13 T HN 0.692 nan 8.240 nan 0.000 0.479 14 T N -2.060 112.565 114.554 0.120 0.000 3.038 14 T HA 0.278 4.627 4.350 -0.001 0.000 0.244 14 T C 0.059 174.682 174.700 -0.129 0.000 1.016 14 T CA -0.237 61.898 62.100 0.059 0.000 1.098 14 T CB 0.011 68.966 68.868 0.144 0.000 0.954 14 T HN 0.318 nan 8.240 nan 0.000 0.469 15 Y N 0.639 120.999 120.300 0.100 0.000 2.553 15 Y HA 0.699 5.248 4.550 -0.001 0.000 0.347 15 Y C -0.330 175.600 175.900 0.050 0.000 1.019 15 Y CA -1.115 57.031 58.100 0.075 0.000 1.032 15 Y CB 2.561 41.053 38.460 0.055 0.000 1.284 15 Y HN 0.018 nan 8.280 nan 0.000 0.466 16 S N 0.761 116.583 115.700 0.204 0.000 2.568 16 S HA 0.713 5.182 4.470 -0.001 0.000 0.302 16 S C -1.452 173.207 174.600 0.097 0.000 1.082 16 S CA -0.655 57.612 58.200 0.111 0.000 1.009 16 S CB 1.868 65.108 63.200 0.066 0.000 1.069 16 S HN 0.730 nan 8.310 nan 0.000 0.500 17 C N 2.294 121.627 119.300 0.056 0.000 2.783 17 C HA 0.832 5.291 4.460 -0.001 0.000 0.312 17 C C -0.883 174.113 174.990 0.011 0.000 1.182 17 C CA -0.301 58.737 59.018 0.033 0.000 1.432 17 C CB 0.677 28.437 27.740 0.033 0.000 1.933 17 C HN 0.747 nan 8.230 nan 0.000 0.473 18 V N 5.306 125.215 119.914 -0.007 0.000 2.656 18 V HA 0.971 5.090 4.120 -0.001 0.000 0.307 18 V C 0.143 176.207 176.094 -0.050 0.000 1.051 18 V CA 0.778 63.065 62.300 -0.020 0.000 0.893 18 V CB 1.735 33.548 31.823 -0.016 0.000 0.999 18 V HN 1.302 nan 8.190 nan 0.000 0.426 19 G N 3.475 112.247 108.800 -0.047 0.000 2.605 19 G HA2 0.704 4.663 3.960 -0.001 0.000 0.296 19 G HA3 0.704 4.663 3.960 -0.001 0.000 0.296 19 G C -1.819 173.048 174.900 -0.055 0.000 1.304 19 G CA -0.556 44.495 45.100 -0.082 0.000 0.941 19 G HN 1.172 nan 8.290 nan 0.000 0.475 20 V N 0.702 120.577 119.914 -0.064 0.000 2.733 20 V HA 0.696 4.815 4.120 -0.001 0.000 0.306 20 V C -1.701 174.405 176.094 0.019 0.000 1.084 20 V CA -1.021 61.284 62.300 0.007 0.000 0.905 20 V CB 1.694 33.546 31.823 0.049 0.000 1.010 20 V HN 0.726 nan 8.190 nan 0.000 0.424 21 F N 6.116 126.008 119.950 -0.097 0.000 2.411 21 F HA 0.673 5.199 4.527 -0.001 0.000 0.355 21 F C 0.110 175.865 175.800 -0.075 0.000 1.117 21 F CA 0.295 58.231 58.000 -0.106 0.000 1.139 21 F CB 0.894 39.835 39.000 -0.099 0.000 1.120 21 F HN 0.557 nan 8.300 nan 0.000 0.493 22 Q N 4.470 124.010 119.800 -0.433 0.000 2.340 22 Q HA 0.207 4.546 4.340 -0.001 0.000 0.276 22 Q C -0.999 174.750 176.000 -0.419 0.000 1.048 22 Q CA -1.115 54.486 55.803 -0.338 0.000 0.832 22 Q CB 2.172 30.809 28.738 -0.168 0.000 1.373 22 Q HN 0.839 nan 8.270 nan 0.000 0.409 23 H N 0.647 119.566 119.070 -0.253 0.000 2.604 23 H HA -0.231 4.325 4.556 -0.000 0.000 0.321 23 H C 1.011 176.153 175.328 -0.310 0.000 1.132 23 H CA 0.939 56.865 56.048 -0.204 0.000 1.129 23 H CB -1.146 28.535 29.762 -0.134 0.000 1.526 23 H HN 1.132 nan 8.280 nan 0.000 0.415 24 G N -0.028 108.540 108.800 -0.387 0.000 2.180 24 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.263 24 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.263 24 G C 0.137 174.704 174.900 -0.555 0.000 0.989 24 G CA 1.030 45.923 45.100 -0.346 0.000 0.692 24 G HN 0.603 nan 8.290 nan 0.000 0.526 25 K N -0.993 118.878 120.400 -0.880 0.000 2.469 25 K HA 0.624 4.944 4.320 -0.001 0.000 0.254 25 K C -0.481 175.761 176.600 -0.597 0.000 0.939 25 K CA -0.999 54.979 56.287 -0.514 0.000 0.812 25 K CB 3.002 35.359 32.500 -0.238 0.000 1.301 25 K HN 0.009 nan 8.250 nan 0.000 0.433 26 V N 1.967 121.642 119.914 -0.399 0.000 2.465 26 V HA 0.207 4.327 4.120 -0.001 0.000 0.279 26 V C -0.372 175.520 176.094 -0.338 0.000 1.045 26 V CA -0.361 61.684 62.300 -0.425 0.000 0.938 26 V CB 1.275 32.524 31.823 -0.958 0.000 0.986 26 V HN 0.719 nan 8.190 nan 0.000 0.467 27 E N 5.142 125.193 120.200 -0.247 0.000 2.114 27 E HA 0.375 4.725 4.350 -0.001 0.000 0.266 27 E C -0.921 175.529 176.600 -0.249 0.000 0.896 27 E CA -0.498 55.769 56.400 -0.222 0.000 0.750 27 E CB 0.848 30.428 29.700 -0.201 0.000 1.121 27 E HN 0.434 nan 8.360 nan 0.000 0.413 28 I N 6.325 126.777 120.570 -0.197 0.000 2.379 28 I HA 0.180 4.349 4.170 -0.001 0.000 0.290 28 I C 0.280 176.264 176.117 -0.221 0.000 1.063 28 I CA -0.385 60.823 61.300 -0.152 0.000 1.351 28 I CB 0.207 38.171 38.000 -0.061 0.000 1.410 28 I HN 0.655 nan 8.210 nan 0.000 0.505 29 I N 5.838 126.257 120.570 -0.252 0.000 2.416 29 I HA 0.248 4.417 4.170 -0.001 0.000 0.288 29 I C 0.890 176.910 176.117 -0.161 0.000 1.051 29 I CA -0.236 60.874 61.300 -0.316 0.000 1.375 29 I CB 0.909 38.716 38.000 -0.322 0.000 1.407 29 I HN 0.611 nan 8.210 nan 0.000 0.516 30 A N 5.829 128.565 122.820 -0.139 0.000 2.340 30 A HA 0.395 4.715 4.320 -0.001 0.000 0.268 30 A C 0.087 177.654 177.584 -0.028 0.000 1.100 30 A CA -0.613 51.388 52.037 -0.061 0.000 0.803 30 A CB 0.293 19.268 19.000 -0.042 0.000 1.043 30 A HN 0.845 nan 8.150 nan 0.000 0.488 31 N N 0.509 119.204 118.700 -0.008 0.000 2.418 31 N HA 0.133 4.872 4.740 -0.001 0.000 0.283 31 N C -0.039 175.478 175.510 0.011 0.000 1.267 31 N CA -0.203 52.850 53.050 0.006 0.000 0.975 31 N CB 0.028 38.521 38.487 0.010 0.000 1.167 31 N HN 0.448 nan 8.380 nan 0.000 0.581 32 D N -1.037 119.370 120.400 0.012 0.000 2.190 32 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 32 D C 0.900 177.205 176.300 0.008 0.000 0.992 32 D CA 1.562 55.568 54.000 0.011 0.000 0.854 32 D CB -0.180 40.625 40.800 0.007 0.000 0.936 32 D HN 0.550 nan 8.370 nan 0.000 0.462 33 Q N -0.951 118.853 119.800 0.006 0.000 2.320 33 Q HA 0.354 4.693 4.340 -0.001 0.000 0.201 33 Q C 1.303 177.305 176.000 0.002 0.000 0.910 33 Q CA 0.524 56.329 55.803 0.003 0.000 0.946 33 Q CB 0.492 29.232 28.738 0.003 0.000 1.062 33 Q HN 0.259 nan 8.270 nan 0.000 0.503 34 G N 0.378 109.179 108.800 0.003 0.000 2.148 34 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.254 34 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.254 34 G C -0.247 174.648 174.900 -0.008 0.000 0.981 34 G CA -0.075 45.024 45.100 -0.002 0.000 0.670 34 G HN 0.292 nan 8.290 nan 0.000 0.528 35 N N -0.091 118.607 118.700 -0.003 0.000 2.455 35 N HA 0.407 5.146 4.740 -0.001 0.000 0.280 35 N C 1.320 176.823 175.510 -0.011 0.000 1.055 35 N CA -0.407 52.640 53.050 -0.005 0.000 0.961 35 N CB 0.950 39.448 38.487 0.017 0.000 1.121 35 N HN 0.329 nan 8.380 nan 0.000 0.476 36 R N -0.273 120.210 120.500 -0.027 0.000 2.276 36 R HA 0.004 4.344 4.340 -0.001 0.000 0.203 36 R C 0.452 176.740 176.300 -0.019 0.000 1.017 36 R CA 0.639 56.718 56.100 -0.034 0.000 1.010 36 R CB 0.049 30.323 30.300 -0.042 0.000 0.900 36 R HN 0.650 nan 8.270 nan 0.000 0.469 37 T N -3.103 111.448 114.554 -0.004 0.000 2.906 37 T HA 0.447 4.797 4.350 -0.001 0.000 0.295 37 T C -0.367 174.427 174.700 0.157 0.000 1.061 37 T CA -0.792 61.339 62.100 0.051 0.000 1.000 37 T CB 2.726 71.579 68.868 -0.024 0.000 1.103 37 T HN -0.246 nan 8.240 nan 0.000 0.486 38 T N 3.625 118.310 114.554 0.218 0.000 2.824 38 T HA 0.572 4.922 4.350 -0.001 0.000 0.282 38 T C -2.829 171.983 174.700 0.186 0.000 0.993 38 T CA -1.265 60.948 62.100 0.188 0.000 0.967 38 T CB 1.585 70.502 68.868 0.083 0.000 0.960 38 T HN 0.442 nan 8.240 nan 0.000 0.441 39 P HA 0.105 nan 4.420 nan 0.000 0.264 39 P C -0.237 177.080 177.300 0.028 0.000 1.193 39 P CA -0.039 62.932 63.100 -0.215 0.000 0.763 39 P CB 0.277 31.800 31.700 -0.294 0.000 0.810 40 S N 2.577 118.316 115.700 0.065 0.000 3.811 40 S HA 0.158 4.627 4.470 -0.001 0.000 0.205 40 S C -0.344 174.291 174.600 0.058 0.000 1.445 40 S CA 0.137 58.371 58.200 0.057 0.000 1.097 40 S CB -1.201 62.011 63.200 0.020 0.000 1.350 40 S HN 0.323 nan 8.310 nan 0.000 0.471 41 Y N -0.011 120.233 120.300 -0.095 0.000 2.468 41 Y HA 0.633 5.182 4.550 -0.001 0.000 0.342 41 Y C 0.025 175.845 175.900 -0.132 0.000 1.021 41 Y CA -1.153 56.901 58.100 -0.077 0.000 1.079 41 Y CB 1.528 39.943 38.460 -0.074 0.000 1.226 41 Y HN -0.007 nan 8.280 nan 0.000 0.460 42 V N 2.037 121.913 119.914 -0.063 0.000 2.686 42 V HA 0.882 5.001 4.120 -0.001 0.000 0.306 42 V C -0.823 175.105 176.094 -0.278 0.000 1.065 42 V CA -0.957 61.196 62.300 -0.245 0.000 0.894 42 V CB 1.650 33.265 31.823 -0.347 0.000 1.004 42 V HN 0.862 nan 8.190 nan 0.000 0.424 43 A N 3.872 126.444 122.820 -0.413 0.000 2.435 43 A HA 0.985 5.304 4.320 -0.001 0.000 0.304 43 A C -1.521 175.736 177.584 -0.546 0.000 1.064 43 A CA -0.415 51.458 52.037 -0.273 0.000 0.727 43 A CB 1.390 20.355 19.000 -0.058 0.000 1.284 43 A HN 0.612 nan 8.150 nan 0.000 0.415 44 F N 0.812 120.769 119.950 0.011 0.000 2.507 44 F HA 0.668 5.193 4.527 -0.002 0.000 0.325 44 F C 0.902 176.813 175.800 0.185 0.000 1.116 44 F CA -0.067 57.993 58.000 0.100 0.000 0.930 44 F CB 2.729 41.788 39.000 0.099 0.000 1.146 44 F HN 0.745 nan 8.300 nan 0.000 0.447 45 T N -2.620 112.172 114.554 0.397 0.000 2.773 45 T HA 0.314 4.663 4.350 -0.001 0.000 0.278 45 T C 0.415 175.219 174.700 0.174 0.000 1.011 45 T CA -0.722 61.519 62.100 0.235 0.000 1.014 45 T CB 1.484 70.436 68.868 0.140 0.000 1.293 45 T HN 0.347 nan 8.240 nan 0.000 0.554 46 D N 0.719 121.164 120.400 0.075 0.000 2.263 46 D HA -0.006 4.634 4.640 -0.001 0.000 0.208 46 D C 1.897 178.153 176.300 -0.072 0.000 0.971 46 D CA 2.107 56.102 54.000 -0.008 0.000 0.867 46 D CB -0.101 40.700 40.800 0.002 0.000 0.929 46 D HN 0.834 nan 8.370 nan 0.000 0.492 47 T N -3.555 110.992 114.554 -0.011 0.000 2.969 47 T HA 0.161 4.511 4.350 -0.001 0.000 0.258 47 T C 0.470 175.215 174.700 0.075 0.000 0.962 47 T CA -0.428 61.662 62.100 -0.017 0.000 0.903 47 T CB 0.895 69.767 68.868 0.007 0.000 1.177 47 T HN 0.274 nan 8.240 nan 0.000 0.511 48 E N 0.236 120.561 120.200 0.208 0.000 2.437 48 E HA 0.510 4.859 4.350 -0.001 0.000 0.280 48 E C -1.455 175.319 176.600 0.289 0.000 1.044 48 E CA -1.336 55.234 56.400 0.283 0.000 0.826 48 E CB 1.625 31.392 29.700 0.112 0.000 1.358 48 E HN 0.129 nan 8.360 nan 0.000 0.459 49 R N 1.695 122.226 120.500 0.051 0.000 2.343 49 R HA 0.485 4.824 4.340 -0.001 0.000 0.320 49 R C -1.181 174.969 176.300 -0.249 0.000 0.956 49 R CA -0.523 55.394 56.100 -0.306 0.000 0.836 49 R CB 0.775 30.789 30.300 -0.477 0.000 1.151 49 R HN 0.555 nan 8.270 nan 0.000 0.450 50 L N 5.734 126.777 121.223 -0.299 0.000 2.334 50 L HA 0.612 4.951 4.340 -0.001 0.000 0.273 50 L C -0.521 176.213 176.870 -0.226 0.000 1.013 50 L CA -1.052 53.673 54.840 -0.191 0.000 0.816 50 L CB 1.949 43.939 42.059 -0.116 0.000 1.278 50 L HN 0.575 nan 8.230 nan 0.000 0.431 51 I N 0.775 121.256 120.570 -0.149 0.000 2.769 51 I HA 0.718 4.887 4.170 -0.001 0.000 0.298 51 I C 0.653 176.732 176.117 -0.063 0.000 1.128 51 I CA -0.187 61.039 61.300 -0.124 0.000 1.031 51 I CB 1.955 39.876 38.000 -0.132 0.000 1.235 51 I HN 0.796 nan 8.210 nan 0.000 0.423 52 G N 3.815 112.597 108.800 -0.029 0.000 2.527 52 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.268 52 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.268 52 G C 0.572 175.448 174.900 -0.041 0.000 1.175 52 G CA 0.501 45.592 45.100 -0.014 0.000 0.962 52 G HN 0.593 nan 8.290 nan 0.000 0.560 53 D N 0.697 121.075 120.400 -0.036 0.000 2.116 53 D HA -0.074 4.566 4.640 -0.001 0.000 0.193 53 D C 2.843 179.105 176.300 -0.063 0.000 0.998 53 D CA 2.549 56.519 54.000 -0.051 0.000 0.836 53 D CB -0.789 39.999 40.800 -0.020 0.000 0.951 53 D HN 0.871 nan 8.370 nan 0.000 0.449 54 A N 0.863 123.655 122.820 -0.048 0.000 1.978 54 A HA -0.072 4.248 4.320 -0.001 0.000 0.220 54 A C 2.293 179.846 177.584 -0.051 0.000 1.170 54 A CA 2.290 54.300 52.037 -0.045 0.000 0.636 54 A CB -0.487 18.488 19.000 -0.041 0.000 0.810 54 A HN 0.270 nan 8.150 nan 0.000 0.448 55 A N -0.477 122.310 122.820 -0.055 0.000 1.874 55 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 55 A C 2.106 179.663 177.584 -0.044 0.000 1.189 55 A CA 1.715 53.734 52.037 -0.029 0.000 0.615 55 A CB -0.376 18.625 19.000 0.001 0.000 0.830 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 K N -0.144 120.148 120.400 -0.179 0.000 2.097 56 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 56 K C 1.211 177.675 176.600 -0.226 0.000 1.050 56 K CA 1.396 57.427 56.287 -0.426 0.000 0.938 56 K CB -0.156 31.929 32.500 -0.692 0.000 0.718 56 K HN 0.357 nan 8.250 nan 0.000 0.442 57 N N 1.142 119.760 118.700 -0.136 0.000 2.519 57 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 57 N C 0.756 176.239 175.510 -0.044 0.000 1.062 57 N CA 1.049 54.051 53.050 -0.079 0.000 0.910 57 N CB 0.152 38.607 38.487 -0.053 0.000 0.958 57 N HN 0.481 nan 8.380 nan 0.000 0.445 58 Q N -1.652 118.129 119.800 -0.031 0.000 2.127 58 Q HA 0.260 4.600 4.340 -0.001 0.000 0.222 58 Q C 1.150 177.172 176.000 0.038 0.000 0.794 58 Q CA -0.121 55.685 55.803 0.006 0.000 1.010 58 Q CB -0.317 28.430 28.738 0.016 0.000 1.170 58 Q HN -0.038 nan 8.270 nan 0.000 0.479 59 V N 0.721 120.654 119.914 0.032 0.000 2.392 59 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 59 V C 2.092 178.246 176.094 0.101 0.000 1.059 59 V CA 2.314 64.676 62.300 0.103 0.000 1.051 59 V CB -0.590 31.300 31.823 0.111 0.000 0.658 59 V HN 0.568 nan 8.190 nan 0.000 0.455 60 A N 0.447 123.301 122.820 0.056 0.000 2.024 60 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 60 A C 2.171 179.795 177.584 0.067 0.000 1.164 60 A CA 2.330 54.401 52.037 0.057 0.000 0.643 60 A CB -0.462 18.557 19.000 0.033 0.000 0.806 60 A HN 0.829 nan 8.150 nan 0.000 0.451 61 M N -3.620 116.019 119.600 0.065 0.000 2.414 61 M HA 0.335 4.814 4.480 -0.001 0.000 0.251 61 M C 0.482 176.831 176.300 0.082 0.000 1.116 61 M CA 0.873 56.211 55.300 0.064 0.000 1.056 61 M CB 0.263 32.892 32.600 0.049 0.000 1.388 61 M HN 0.166 nan 8.290 nan 0.000 0.487 62 N N 1.663 120.424 118.700 0.103 0.000 2.642 62 N HA 0.286 5.025 4.740 -0.001 0.000 0.308 62 N C -2.069 173.543 175.510 0.170 0.000 1.914 62 N CA -1.885 51.240 53.050 0.126 0.000 0.893 62 N CB 0.478 39.037 38.487 0.119 0.000 1.322 62 N HN 0.060 nan 8.380 nan 0.000 0.490 63 P HA -0.120 nan 4.420 nan 0.000 0.216 63 P C 0.874 178.338 177.300 0.273 0.000 1.150 63 P CA 1.350 64.594 63.100 0.240 0.000 0.837 63 P CB 0.221 32.042 31.700 0.202 0.000 0.786 64 T N -0.382 114.301 114.554 0.215 0.000 2.951 64 T HA 0.011 4.360 4.350 -0.001 0.000 0.268 64 T C 1.328 176.168 174.700 0.233 0.000 1.073 64 T CA 0.976 63.206 62.100 0.216 0.000 1.134 64 T CB -0.406 68.556 68.868 0.156 0.000 0.884 64 T HN 0.206 nan 8.240 nan 0.000 0.479 65 N N 1.003 119.836 118.700 0.221 0.000 2.235 65 N HA 0.097 4.836 4.740 -0.001 0.000 0.231 65 N C -0.560 175.102 175.510 0.253 0.000 1.177 65 N CA 0.107 53.299 53.050 0.237 0.000 0.874 65 N CB 1.091 39.728 38.487 0.250 0.000 1.097 65 N HN 0.201 nan 8.380 nan 0.000 0.518 66 T N 1.273 115.963 114.554 0.227 0.000 2.770 66 T HA 0.352 4.701 4.350 -0.001 0.000 0.297 66 T C 0.279 175.039 174.700 0.101 0.000 0.997 66 T CA -0.312 61.910 62.100 0.203 0.000 0.949 66 T CB 1.976 71.021 68.868 0.295 0.000 0.941 66 T HN -0.254 nan 8.240 nan 0.000 0.457 67 V N 5.829 125.645 119.914 -0.163 0.000 2.481 67 V HA 0.763 4.882 4.120 -0.001 0.000 0.286 67 V C -0.282 175.478 176.094 -0.556 0.000 1.042 67 V CA -0.612 61.267 62.300 -0.701 0.000 0.928 67 V CB 0.467 31.855 31.823 -0.725 0.000 0.986 67 V HN 0.860 nan 8.190 nan 0.000 0.462 68 F N 0.310 119.813 119.950 -0.745 0.000 2.745 68 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 68 F C 0.022 175.553 175.800 -0.448 0.000 1.155 68 F CA -1.320 56.260 58.000 -0.700 0.000 0.937 68 F CB 1.083 39.437 39.000 -1.076 0.000 1.361 68 F HN 0.400 nan 8.300 nan 0.000 0.472 69 D N -0.305 120.050 120.400 -0.075 0.000 3.041 69 D HA -0.191 4.448 4.640 -0.001 0.000 0.220 69 D C 1.310 177.524 176.300 -0.142 0.000 1.157 69 D CA 1.065 55.067 54.000 0.003 0.000 0.876 69 D CB -1.202 39.709 40.800 0.185 0.000 1.107 69 D HN 0.942 nan 8.370 nan 0.000 0.422 70 A N 0.092 122.786 122.820 -0.209 0.000 2.024 70 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 70 A C 2.035 179.623 177.584 0.007 0.000 1.164 70 A CA 2.131 54.074 52.037 -0.156 0.000 0.643 70 A CB -0.285 18.623 19.000 -0.153 0.000 0.806 70 A HN 0.400 nan 8.150 nan 0.000 0.451 71 E N -0.014 120.228 120.200 0.071 0.000 2.204 71 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 71 E C 1.995 178.746 176.600 0.251 0.000 0.990 71 E CA 1.063 57.572 56.400 0.182 0.000 0.821 71 E CB -0.088 29.721 29.700 0.181 0.000 0.750 71 E HN 0.628 nan 8.360 nan 0.000 0.477 72 R N -0.540 120.107 120.500 0.244 0.000 2.276 72 R HA 0.065 4.404 4.340 -0.001 0.000 0.203 72 R C 1.778 178.239 176.300 0.268 0.000 1.017 72 R CA 0.563 56.849 56.100 0.310 0.000 1.010 72 R CB 0.177 30.764 30.300 0.479 0.000 0.900 72 R HN 0.273 nan 8.270 nan 0.000 0.469 73 L N -0.052 121.289 121.223 0.197 0.000 2.537 73 L HA 0.230 4.569 4.340 -0.001 0.000 0.224 73 L C 1.022 177.941 176.870 0.081 0.000 1.065 73 L CA -0.310 54.626 54.840 0.159 0.000 0.860 73 L CB 0.334 42.476 42.059 0.137 0.000 1.086 73 L HN 0.085 nan 8.230 nan 0.000 0.482 74 I N 1.622 122.226 120.570 0.057 0.000 2.828 74 I HA -0.098 4.071 4.170 -0.001 0.000 0.292 74 I C 1.346 177.420 176.117 -0.072 0.000 1.206 74 I CA 1.290 62.602 61.300 0.021 0.000 1.420 74 I CB 0.339 38.377 38.000 0.063 0.000 1.368 74 I HN 0.461 nan 8.210 nan 0.000 0.556 75 G N 5.766 114.541 108.800 -0.042 0.000 2.184 75 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.264 75 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.264 75 G C 0.454 175.316 174.900 -0.062 0.000 0.975 75 G CA 0.095 45.149 45.100 -0.077 0.000 0.642 75 G HN 0.629 nan 8.290 nan 0.000 0.536 76 R N -0.130 120.356 120.500 -0.023 0.000 2.607 76 R HA 0.805 5.144 4.340 -0.001 0.000 0.261 76 R C 0.575 176.908 176.300 0.055 0.000 1.051 76 R CA -0.077 56.026 56.100 0.005 0.000 1.110 76 R CB 0.600 30.910 30.300 0.017 0.000 1.158 76 R HN 0.448 nan 8.270 nan 0.000 0.543 77 R N 0.759 121.295 120.500 0.059 0.000 2.536 77 R HA 0.170 4.509 4.340 -0.001 0.000 0.279 77 R C 0.463 176.848 176.300 0.140 0.000 1.001 77 R CA -0.431 55.731 56.100 0.103 0.000 1.027 77 R CB -0.169 30.177 30.300 0.077 0.000 1.096 77 R HN 0.813 nan 8.270 nan 0.000 0.502 78 F N 0.987 120.966 119.950 0.049 0.000 2.126 78 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 78 F C 0.897 176.719 175.800 0.036 0.000 1.096 78 F CA 2.400 60.431 58.000 0.052 0.000 1.255 78 F CB 0.374 39.401 39.000 0.046 0.000 0.997 78 F HN 0.710 nan 8.300 nan 0.000 0.479 79 D N 0.314 120.798 120.400 0.140 0.000 2.378 79 D HA -0.065 4.574 4.640 -0.001 0.000 0.227 79 D C 0.094 176.368 176.300 -0.042 0.000 1.012 79 D CA 0.514 54.534 54.000 0.032 0.000 0.905 79 D CB -0.745 40.114 40.800 0.099 0.000 0.895 79 D HN 0.271 nan 8.370 nan 0.000 0.532 80 D N -0.075 120.298 120.400 -0.044 0.000 2.488 80 D HA 0.072 4.712 4.640 -0.001 0.000 0.238 80 D C 1.299 177.552 176.300 -0.079 0.000 1.138 80 D CA 0.049 54.024 54.000 -0.042 0.000 0.873 80 D CB 1.130 41.918 40.800 -0.021 0.000 1.183 80 D HN -0.020 nan 8.370 nan 0.000 0.458 81 A N 2.817 125.602 122.820 -0.059 0.000 1.892 81 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 81 A C 2.223 179.757 177.584 -0.083 0.000 1.188 81 A CA 2.395 54.389 52.037 -0.071 0.000 0.631 81 A CB -0.937 18.034 19.000 -0.049 0.000 0.822 81 A HN 0.570 nan 8.150 nan 0.000 0.447 82 V N -2.306 117.578 119.914 -0.050 0.000 2.407 82 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 82 V C 2.178 178.232 176.094 -0.067 0.000 1.055 82 V CA 2.158 64.439 62.300 -0.031 0.000 1.049 82 V CB -1.365 30.477 31.823 0.032 0.000 0.662 82 V HN 0.220 nan 8.190 nan 0.000 0.455 83 V N 0.075 119.947 119.914 -0.070 0.000 2.307 83 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 83 V C 2.964 178.927 176.094 -0.219 0.000 1.045 83 V CA 2.264 64.513 62.300 -0.085 0.000 1.024 83 V CB -0.858 30.920 31.823 -0.075 0.000 0.651 83 V HN 0.503 nan 8.190 nan 0.000 0.449 84 Q N -0.016 119.627 119.800 -0.262 0.000 2.135 84 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 84 Q C 2.513 178.349 176.000 -0.272 0.000 0.981 84 Q CA 1.991 57.617 55.803 -0.293 0.000 0.856 84 Q CB -0.594 27.997 28.738 -0.245 0.000 0.902 84 Q HN 0.642 nan 8.270 nan 0.000 0.425 85 S N 1.217 116.773 115.700 -0.241 0.000 2.355 85 S HA -0.111 4.358 4.470 -0.001 0.000 0.222 85 S C 1.473 175.844 174.600 -0.382 0.000 1.031 85 S CA 1.100 59.144 58.200 -0.261 0.000 0.993 85 S CB -0.159 62.934 63.200 -0.179 0.000 0.859 85 S HN 0.331 nan 8.310 nan 0.000 0.453 86 D N 1.420 121.560 120.400 -0.433 0.000 2.144 86 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 86 D C 1.825 177.391 176.300 -1.224 0.000 0.984 86 D CA 0.923 54.426 54.000 -0.827 0.000 0.834 86 D CB -0.295 39.882 40.800 -1.038 0.000 0.955 86 D HN 0.356 nan 8.370 nan 0.000 0.465 87 M N 0.283 119.424 119.600 -0.765 0.000 2.195 87 M HA -0.183 4.297 4.480 -0.001 0.000 0.260 87 M C 1.858 177.925 176.300 -0.388 0.000 1.066 87 M CA 1.340 56.407 55.300 -0.388 0.000 1.089 87 M CB -0.165 32.336 32.600 -0.164 0.000 1.377 87 M HN -0.084 nan 8.290 nan 0.000 0.411 88 K N -0.887 119.206 120.400 -0.512 0.000 2.442 88 K HA -0.114 4.205 4.320 -0.001 0.000 0.198 88 K C 1.266 177.501 176.600 -0.609 0.000 1.042 88 K CA 0.669 56.636 56.287 -0.535 0.000 0.958 88 K CB -0.063 32.060 32.500 -0.628 0.000 0.766 88 K HN 0.501 nan 8.250 nan 0.000 0.474 89 H N -1.752 117.112 119.070 -0.343 0.000 2.740 89 H HA 0.073 4.628 4.556 -0.001 0.000 0.265 89 H C 0.081 175.336 175.328 -0.121 0.000 0.978 89 H CA -0.083 55.822 56.048 -0.240 0.000 1.198 89 H CB 0.304 29.904 29.762 -0.270 0.000 1.467 89 H HN 0.069 nan 8.280 nan 0.000 0.511 90 W N 3.669 124.855 121.300 -0.190 0.000 2.272 90 W HA 0.213 4.872 4.660 -0.001 0.000 0.318 90 W C -1.387 174.868 176.519 -0.440 0.000 1.255 90 W CA -2.499 54.532 57.345 -0.523 0.000 1.200 90 W CB 0.390 29.089 29.460 -1.268 0.000 1.170 90 W HN 0.040 nan 8.180 nan 0.000 0.549 91 P HA -0.053 nan 4.420 nan 0.000 0.236 91 P C -0.006 177.339 177.300 0.075 0.000 1.177 91 P CA 0.639 63.788 63.100 0.081 0.000 0.773 91 P CB 0.097 31.943 31.700 0.244 0.000 0.878 92 F N -0.994 119.013 119.950 0.096 0.000 2.440 92 F HA 0.604 5.130 4.527 -0.000 0.000 0.328 92 F C 0.508 176.343 175.800 0.059 0.000 1.070 92 F CA -1.988 56.032 58.000 0.033 0.000 1.011 92 F CB 0.102 39.057 39.000 -0.076 0.000 1.226 92 F HN -0.388 nan 8.300 nan 0.000 0.491 93 M N 2.066 121.826 119.600 0.267 0.000 2.249 93 M HA 0.505 4.984 4.480 -0.001 0.000 0.351 93 M C -1.081 175.374 176.300 0.257 0.000 1.180 93 M CA -0.780 54.633 55.300 0.188 0.000 1.127 93 M CB 1.688 34.360 32.600 0.121 0.000 1.546 93 M HN 0.465 nan 8.290 nan 0.000 0.461 94 V N 3.898 123.957 119.914 0.243 0.000 2.443 94 V HA 0.460 4.580 4.120 -0.001 0.000 0.293 94 V C -0.165 176.116 176.094 0.312 0.000 1.021 94 V CA -0.820 61.657 62.300 0.294 0.000 0.848 94 V CB 1.616 33.666 31.823 0.379 0.000 0.998 94 V HN 0.740 nan 8.190 nan 0.000 0.424 95 V N 1.875 121.891 119.914 0.171 0.000 2.975 95 V HA 0.717 4.837 4.120 -0.001 0.000 0.318 95 V C -0.231 175.717 176.094 -0.243 0.000 1.077 95 V CA -0.832 61.463 62.300 -0.009 0.000 1.000 95 V CB 2.097 33.867 31.823 -0.088 0.000 1.066 95 V HN 0.719 nan 8.190 nan 0.000 0.452 96 N N 1.826 120.124 118.700 -0.670 0.000 2.437 96 N HA 0.291 5.031 4.740 -0.001 0.000 0.259 96 N C -1.299 173.983 175.510 -0.380 0.000 0.983 96 N CA -0.177 52.338 53.050 -0.891 0.000 0.937 96 N CB 1.052 38.669 38.487 -1.451 0.000 1.122 96 N HN 0.921 nan 8.380 nan 0.000 0.499 97 D N 3.294 123.573 120.400 -0.201 0.000 2.464 97 D HA 0.327 4.967 4.640 -0.001 0.000 0.243 97 D C -0.213 176.072 176.300 -0.024 0.000 1.104 97 D CA -0.287 53.653 54.000 -0.100 0.000 0.883 97 D CB 0.385 41.140 40.800 -0.076 0.000 1.050 97 D HN 0.707 nan 8.370 nan 0.000 0.524 98 A N 2.829 125.619 122.820 -0.051 0.000 2.822 98 A HA -0.071 4.249 4.320 -0.001 0.000 0.287 98 A C 1.463 179.052 177.584 0.008 0.000 1.479 98 A CA 1.676 53.703 52.037 -0.016 0.000 0.779 98 A CB -1.954 17.052 19.000 0.009 0.000 1.022 98 A HN 1.457 nan 8.150 nan 0.000 0.532 99 G N -2.365 106.431 108.800 -0.006 0.000 2.195 99 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.246 99 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.246 99 G C 0.130 175.108 174.900 0.130 0.000 0.984 99 G CA 0.646 45.784 45.100 0.064 0.000 0.633 99 G HN 1.265 nan 8.290 nan 0.000 0.525 100 R N 1.455 122.025 120.500 0.118 0.000 2.407 100 R HA 0.481 4.820 4.340 -0.001 0.000 0.303 100 R C -2.555 173.876 176.300 0.219 0.000 0.981 100 R CA -1.752 54.464 56.100 0.192 0.000 0.905 100 R CB 1.976 32.423 30.300 0.246 0.000 1.099 100 R HN 0.169 nan 8.270 nan 0.000 0.459 101 P HA 0.183 nan 4.420 nan 0.000 0.279 101 P C -1.187 176.223 177.300 0.183 0.000 1.239 101 P CA -0.302 62.997 63.100 0.331 0.000 0.789 101 P CB 1.200 33.109 31.700 0.348 0.000 0.933 102 K N 1.160 121.609 120.400 0.081 0.000 2.464 102 K HA 0.397 4.716 4.320 -0.001 0.000 0.253 102 K C -0.565 176.028 176.600 -0.013 0.000 0.933 102 K CA -1.149 55.094 56.287 -0.072 0.000 0.801 102 K CB 2.665 34.980 32.500 -0.309 0.000 1.271 102 K HN 0.285 nan 8.250 nan 0.000 0.430 103 V N -0.217 119.678 119.914 -0.031 0.000 2.498 103 V HA 0.331 4.451 4.120 -0.001 0.000 0.279 103 V C -0.322 175.744 176.094 -0.047 0.000 1.048 103 V CA -0.508 61.784 62.300 -0.013 0.000 0.967 103 V CB 1.214 32.935 31.823 -0.170 0.000 0.988 103 V HN 0.816 nan 8.190 nan 0.000 0.473 104 Q N 3.437 123.232 119.800 -0.009 0.000 2.307 104 Q HA 0.743 5.083 4.340 -0.001 0.000 0.262 104 Q C -0.748 175.232 176.000 -0.032 0.000 0.961 104 Q CA -0.596 55.170 55.803 -0.061 0.000 0.882 104 Q CB 1.950 30.663 28.738 -0.041 0.000 1.264 104 Q HN 1.142 nan 8.270 nan 0.000 0.446 105 V N -0.062 119.795 119.914 -0.094 0.000 3.182 105 V HA 0.627 4.747 4.120 -0.001 0.000 0.308 105 V C -1.216 174.857 176.094 -0.034 0.000 1.240 105 V CA -1.051 61.213 62.300 -0.060 0.000 1.063 105 V CB 2.251 33.966 31.823 -0.180 0.000 1.076 105 V HN 0.656 nan 8.190 nan 0.000 0.446 106 E N 1.265 121.497 120.200 0.053 0.000 2.175 106 E HA 0.526 4.875 4.350 -0.001 0.000 0.278 106 E C -1.912 174.819 176.600 0.217 0.000 0.969 106 E CA -0.191 56.264 56.400 0.092 0.000 0.796 106 E CB 1.959 31.712 29.700 0.087 0.000 1.104 106 E HN 0.779 nan 8.360 nan 0.000 0.395 107 Y N 1.763 122.096 120.300 0.055 0.000 2.354 107 Y HA 0.167 4.717 4.550 -0.001 0.000 0.330 107 Y C -0.110 175.846 175.900 0.094 0.000 1.011 107 Y CA -1.166 57.017 58.100 0.138 0.000 1.099 107 Y CB 0.915 39.493 38.460 0.197 0.000 1.179 107 Y HN 0.548 nan 8.280 nan 0.000 0.442 108 K N 4.643 124.777 120.400 -0.444 0.000 3.077 108 K HA -0.237 4.083 4.320 -0.001 0.000 0.264 108 K C 0.916 177.417 176.600 -0.166 0.000 1.008 108 K CA 1.122 57.173 56.287 -0.393 0.000 0.740 108 K CB -1.551 30.581 32.500 -0.612 0.000 1.273 108 K HN 1.423 nan 8.250 nan 0.000 0.477 109 G N -0.709 108.046 108.800 -0.074 0.000 2.184 109 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.264 109 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.264 109 G C -0.194 174.693 174.900 -0.021 0.000 0.975 109 G CA 0.750 45.830 45.100 -0.034 0.000 0.642 109 G HN 0.356 nan 8.290 nan 0.000 0.536 110 E N 0.465 120.654 120.200 -0.017 0.000 2.227 110 E HA 0.543 4.893 4.350 -0.001 0.000 0.268 110 E C -0.166 176.434 176.600 0.001 0.000 0.907 110 E CA -0.424 55.971 56.400 -0.010 0.000 0.786 110 E CB 1.281 30.972 29.700 -0.014 0.000 1.191 110 E HN 0.118 nan 8.360 nan 0.000 0.411 111 T N 2.357 116.896 114.554 -0.024 0.000 2.814 111 T HA 0.364 4.714 4.350 -0.001 0.000 0.297 111 T C 0.052 174.691 174.700 -0.101 0.000 0.956 111 T CA -0.151 61.919 62.100 -0.049 0.000 1.123 111 T CB 0.436 69.272 68.868 -0.054 0.000 0.902 111 T HN 0.139 nan 8.240 nan 0.000 0.528 112 K N 1.522 121.826 120.400 -0.160 0.000 2.477 112 K HA 0.654 4.973 4.320 -0.001 0.000 0.255 112 K C -0.758 175.553 176.600 -0.480 0.000 0.952 112 K CA -0.792 55.293 56.287 -0.337 0.000 0.826 112 K CB 2.047 34.339 32.500 -0.346 0.000 1.331 112 K HN 0.679 nan 8.250 nan 0.000 0.437 113 S N 0.803 116.082 115.700 -0.700 0.000 2.548 113 S HA 0.765 5.234 4.470 -0.001 0.000 0.286 113 S C -1.130 172.894 174.600 -0.959 0.000 1.098 113 S CA -0.833 56.995 58.200 -0.620 0.000 0.930 113 S CB 0.649 63.607 63.200 -0.404 0.000 1.070 113 S HN 0.334 nan 8.310 nan 0.000 0.480 114 F N 0.686 120.449 119.950 -0.312 0.000 2.565 114 F HA 0.525 5.050 4.527 -0.003 0.000 0.313 114 F C -0.528 175.123 175.800 -0.249 0.000 1.091 114 F CA -1.026 56.820 58.000 -0.257 0.000 0.915 114 F CB 1.164 40.062 39.000 -0.171 0.000 1.208 114 F HN 0.578 nan 8.300 nan 0.000 0.453 115 Y N 2.566 122.932 120.300 0.110 0.000 2.357 115 Y HA 0.184 4.735 4.550 0.001 0.000 0.340 115 Y C -1.404 174.529 175.900 0.055 0.000 1.260 115 Y CA -1.416 56.720 58.100 0.059 0.000 1.425 115 Y CB 0.114 38.598 38.460 0.040 0.000 1.326 115 Y HN 0.387 nan 8.280 nan 0.000 0.580 116 P HA -0.223 nan 4.420 nan 0.000 0.216 116 P C 1.210 178.555 177.300 0.075 0.000 1.150 116 P CA 2.088 65.236 63.100 0.081 0.000 0.843 116 P CB 0.195 31.940 31.700 0.075 0.000 0.787 117 E N 0.412 120.677 120.200 0.107 0.000 2.204 117 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 117 E C 1.553 178.198 176.600 0.076 0.000 0.989 117 E CA 1.273 57.717 56.400 0.072 0.000 0.824 117 E CB -0.875 28.854 29.700 0.048 0.000 0.756 117 E HN 0.388 nan 8.360 nan 0.000 0.477 118 E N 0.895 121.175 120.200 0.133 0.000 2.072 118 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 118 E C 2.361 178.973 176.600 0.021 0.000 0.982 118 E CA 1.113 57.589 56.400 0.127 0.000 0.803 118 E CB 0.073 29.939 29.700 0.276 0.000 0.755 118 E HN 0.084 nan 8.360 nan 0.000 0.453 119 V N 1.128 121.038 119.914 -0.007 0.000 2.295 119 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 119 V C 2.253 178.295 176.094 -0.086 0.000 1.049 119 V CA 1.891 64.127 62.300 -0.106 0.000 1.024 119 V CB -0.412 31.328 31.823 -0.139 0.000 0.648 119 V HN 0.189 nan 8.190 nan 0.000 0.447 120 S N 0.615 116.291 115.700 -0.040 0.000 2.402 120 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 120 S C 2.223 176.811 174.600 -0.021 0.000 1.021 120 S CA 1.529 59.713 58.200 -0.026 0.000 0.974 120 S CB -0.347 62.857 63.200 0.007 0.000 0.800 120 S HN 0.833 nan 8.310 nan 0.000 0.484 121 S N 1.778 117.470 115.700 -0.013 0.000 2.399 121 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 121 S C 1.828 176.408 174.600 -0.033 0.000 1.022 121 S CA 0.964 59.157 58.200 -0.010 0.000 0.983 121 S CB -0.516 62.689 63.200 0.008 0.000 0.803 121 S HN 0.426 nan 8.310 nan 0.000 0.480 122 M N 0.963 120.525 119.600 -0.064 0.000 2.132 122 M HA -0.029 4.450 4.480 -0.001 0.000 0.263 122 M C 2.273 178.524 176.300 -0.080 0.000 1.065 122 M CA 1.345 56.587 55.300 -0.097 0.000 1.122 122 M CB -0.606 31.892 32.600 -0.170 0.000 1.365 122 M HN 0.236 nan 8.290 nan 0.000 0.411 123 V N 0.667 120.540 119.914 -0.069 0.000 2.358 123 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 123 V C 2.272 178.351 176.094 -0.025 0.000 1.047 123 V CA 1.525 63.798 62.300 -0.045 0.000 1.035 123 V CB -0.647 31.155 31.823 -0.034 0.000 0.658 123 V HN 0.455 nan 8.190 nan 0.000 0.452 124 L N -0.335 120.876 121.223 -0.020 0.000 2.083 124 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 124 L C 2.641 179.504 176.870 -0.011 0.000 1.083 124 L CA 1.846 56.680 54.840 -0.010 0.000 0.752 124 L CB -0.934 41.122 42.059 -0.005 0.000 0.899 124 L HN 0.343 nan 8.230 nan 0.000 0.433 125 T N -0.608 113.935 114.554 -0.019 0.000 2.720 125 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 125 T C 1.894 176.584 174.700 -0.017 0.000 1.037 125 T CA 1.638 63.727 62.100 -0.018 0.000 1.144 125 T CB -0.097 68.755 68.868 -0.027 0.000 0.864 125 T HN 0.120 nan 8.240 nan 0.000 0.444 126 K N 1.186 121.572 120.400 -0.024 0.000 2.026 126 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 126 K C 2.068 178.665 176.600 -0.005 0.000 1.048 126 K CA 1.395 57.670 56.287 -0.019 0.000 0.929 126 K CB -0.414 32.071 32.500 -0.026 0.000 0.713 126 K HN 0.130 nan 8.250 nan 0.000 0.439 127 M N 1.053 120.651 119.600 -0.002 0.000 2.159 127 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 127 M C 2.097 178.400 176.300 0.006 0.000 1.063 127 M CA 1.631 56.933 55.300 0.003 0.000 1.110 127 M CB -1.020 31.583 32.600 0.004 0.000 1.374 127 M HN 0.255 nan 8.290 nan 0.000 0.411 128 K N 0.722 121.125 120.400 0.004 0.000 2.057 128 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 128 K C 1.757 178.366 176.600 0.014 0.000 1.049 128 K CA 1.478 57.770 56.287 0.008 0.000 0.931 128 K CB 0.056 32.559 32.500 0.004 0.000 0.714 128 K HN 0.394 nan 8.250 nan 0.000 0.440 129 E N 0.439 120.645 120.200 0.009 0.000 2.150 129 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 129 E C 2.050 178.664 176.600 0.024 0.000 0.985 129 E CA 1.002 57.410 56.400 0.013 0.000 0.814 129 E CB -0.033 29.669 29.700 0.004 0.000 0.752 129 E HN 0.343 nan 8.360 nan 0.000 0.466 130 I N 1.133 121.716 120.570 0.022 0.000 2.226 130 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 130 I C 2.508 178.660 176.117 0.057 0.000 1.100 130 I CA 0.992 62.310 61.300 0.030 0.000 1.374 130 I CB -0.228 37.779 38.000 0.013 0.000 1.057 130 I HN 0.095 nan 8.210 nan 0.000 0.413 131 A N 0.350 123.201 122.820 0.051 0.000 1.898 131 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 131 A C 2.193 179.848 177.584 0.118 0.000 1.181 131 A CA 1.595 53.684 52.037 0.087 0.000 0.620 131 A CB -0.565 18.467 19.000 0.053 0.000 0.819 131 A HN 0.436 nan 8.150 nan 0.000 0.442 132 E N -0.185 120.055 120.200 0.067 0.000 2.110 132 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 132 E C 2.282 178.908 176.600 0.044 0.000 0.988 132 E CA 0.898 57.326 56.400 0.046 0.000 0.804 132 E CB -0.291 29.424 29.700 0.025 0.000 0.745 132 E HN 0.620 nan 8.360 nan 0.000 0.458 133 A N 0.833 123.688 122.820 0.058 0.000 1.933 133 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 133 A C 2.027 179.655 177.584 0.073 0.000 1.175 133 A CA 1.362 53.431 52.037 0.052 0.000 0.628 133 A CB -0.643 18.389 19.000 0.054 0.000 0.814 133 A HN 0.409 nan 8.150 nan 0.000 0.444 134 Y N 0.321 120.615 120.300 -0.010 0.000 2.184 134 Y HA -0.030 4.519 4.550 -0.002 0.000 0.290 134 Y C 1.821 177.714 175.900 -0.012 0.000 1.129 134 Y CA 1.773 59.866 58.100 -0.011 0.000 1.144 134 Y CB -0.269 38.183 38.460 -0.014 0.000 0.995 134 Y HN 0.172 nan 8.280 nan 0.000 0.513 135 L N -0.275 120.894 121.223 -0.090 0.000 2.313 135 L HA 0.106 4.446 4.340 -0.001 0.000 0.214 135 L C 1.847 178.635 176.870 -0.137 0.000 1.119 135 L CA 0.838 55.574 54.840 -0.174 0.000 0.809 135 L CB -0.847 41.209 42.059 -0.005 0.000 0.933 135 L HN 0.509 nan 8.230 nan 0.000 0.449 136 G N 0.891 109.642 108.800 -0.082 0.000 2.198 136 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 136 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 136 G C 0.083 174.959 174.900 -0.041 0.000 1.025 136 G CA 0.503 45.567 45.100 -0.060 0.000 0.769 136 G HN 0.429 nan 8.290 nan 0.000 0.507 137 K N -0.855 119.529 120.400 -0.027 0.000 2.512 137 K HA 0.551 4.871 4.320 -0.001 0.000 0.263 137 K C -0.346 176.251 176.600 -0.004 0.000 0.966 137 K CA -0.853 55.424 56.287 -0.017 0.000 0.851 137 K CB 1.454 33.943 32.500 -0.020 0.000 1.395 137 K HN 0.018 nan 8.250 nan 0.000 0.440 138 T N 1.423 115.975 114.554 -0.002 0.000 2.870 138 T HA 0.169 4.519 4.350 -0.001 0.000 0.300 138 T C -0.276 174.427 174.700 0.006 0.000 0.989 138 T CA -0.321 61.781 62.100 0.003 0.000 1.139 138 T CB 0.477 69.346 68.868 0.001 0.000 0.920 138 T HN 0.141 nan 8.240 nan 0.000 0.537 139 V N 4.267 124.187 119.914 0.010 0.000 2.398 139 V HA 0.347 4.466 4.120 -0.001 0.000 0.286 139 V C 0.760 176.859 176.094 0.008 0.000 1.026 139 V CA -0.245 62.062 62.300 0.012 0.000 0.868 139 V CB 1.647 33.482 31.823 0.019 0.000 0.982 139 V HN 1.067 nan 8.190 nan 0.000 0.443 140 T N 2.403 116.960 114.554 0.006 0.000 3.174 140 T HA 0.153 4.502 4.350 -0.001 0.000 0.252 140 T C 0.691 175.392 174.700 0.002 0.000 0.984 140 T CA -0.135 61.967 62.100 0.003 0.000 1.113 140 T CB 0.205 69.075 68.868 0.002 0.000 1.088 140 T HN 0.527 nan 8.240 nan 0.000 0.442 141 N N 2.210 120.911 118.700 0.002 0.000 2.514 141 N HA 0.629 5.368 4.740 -0.001 0.000 0.277 141 N C -0.643 174.866 175.510 -0.001 0.000 1.126 141 N CA 0.061 53.111 53.050 -0.001 0.000 0.978 141 N CB 1.312 39.798 38.487 -0.002 0.000 1.106 141 N HN 0.489 nan 8.380 nan 0.000 0.461 142 A N 1.022 123.839 122.820 -0.005 0.000 2.612 142 A HA 0.549 4.869 4.320 -0.001 0.000 0.293 142 A C -1.256 176.321 177.584 -0.013 0.000 1.075 142 A CA -0.620 51.413 52.037 -0.007 0.000 0.680 142 A CB 1.178 20.175 19.000 -0.004 0.000 1.279 142 A HN 0.318 nan 8.150 nan 0.000 0.411 143 V N 1.376 121.279 119.914 -0.018 0.000 2.417 143 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 143 V C -0.492 175.586 176.094 -0.026 0.000 1.024 143 V CA -0.406 61.878 62.300 -0.026 0.000 0.861 143 V CB 1.476 33.277 31.823 -0.036 0.000 0.985 143 V HN 0.716 nan 8.190 nan 0.000 0.436 144 V N 4.328 124.225 119.914 -0.028 0.000 2.513 144 V HA 0.582 4.702 4.120 -0.001 0.000 0.299 144 V C 0.379 176.444 176.094 -0.048 0.000 1.035 144 V CA -0.521 61.761 62.300 -0.029 0.000 0.889 144 V CB 2.209 34.023 31.823 -0.016 0.000 0.988 144 V HN 0.983 nan 8.190 nan 0.000 0.440 145 T N 1.671 116.186 114.554 -0.065 0.000 2.934 145 T HA 0.860 5.210 4.350 -0.001 0.000 0.283 145 T C -0.394 174.211 174.700 -0.159 0.000 1.005 145 T CA -0.603 61.434 62.100 -0.105 0.000 1.041 145 T CB 1.818 70.624 68.868 -0.104 0.000 1.042 145 T HN 1.062 nan 8.240 nan 0.000 0.505 146 V N -2.637 117.130 119.914 -0.245 0.000 3.147 146 V HA 0.732 4.851 4.120 -0.001 0.000 0.306 146 V C -3.327 172.394 176.094 -0.622 0.000 1.209 146 V CA -3.179 58.833 62.300 -0.482 0.000 1.023 146 V CB 1.454 33.043 31.823 -0.390 0.000 1.059 146 V HN 0.690 nan 8.190 nan 0.000 0.435 147 P HA 0.268 nan 4.420 nan 0.000 0.268 147 P C 0.802 177.653 177.300 -0.747 0.000 1.205 147 P CA 0.704 63.251 63.100 -0.921 0.000 0.771 147 P CB 1.063 31.929 31.700 -1.391 0.000 0.858 148 A N 3.462 126.024 122.820 -0.429 0.000 2.024 148 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 148 A C 1.509 179.043 177.584 -0.083 0.000 1.164 148 A CA 1.741 53.664 52.037 -0.191 0.000 0.643 148 A CB -1.647 17.312 19.000 -0.067 0.000 0.806 148 A HN 0.756 nan 8.150 nan 0.000 0.451 149 Y N -3.843 116.494 120.300 0.062 0.000 2.529 149 Y HA 0.449 4.998 4.550 -0.000 0.000 0.290 149 Y C 0.266 176.310 175.900 0.241 0.000 1.177 149 Y CA -1.696 56.477 58.100 0.121 0.000 1.305 149 Y CB -0.780 37.739 38.460 0.098 0.000 1.047 149 Y HN 0.067 nan 8.280 nan 0.000 0.522 150 F N 4.117 123.937 119.950 -0.217 0.000 2.607 150 F HA 0.057 4.582 4.527 -0.002 0.000 0.374 150 F C 0.765 176.563 175.800 -0.004 0.000 1.104 150 F CA -0.948 57.000 58.000 -0.085 0.000 1.296 150 F CB -0.017 38.890 39.000 -0.155 0.000 1.085 150 F HN 0.319 nan 8.300 nan 0.000 0.584 151 N N 1.150 119.890 118.700 0.068 0.000 2.476 151 N HA 0.128 4.867 4.740 -0.001 0.000 0.287 151 N C 0.452 175.973 175.510 0.018 0.000 1.262 151 N CA -0.445 52.628 53.050 0.038 0.000 0.980 151 N CB 0.225 38.717 38.487 0.009 0.000 1.163 151 N HN 0.345 nan 8.380 nan 0.000 0.592 152 D N -0.820 119.588 120.400 0.013 0.000 2.123 152 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 152 D C 1.563 177.858 176.300 -0.009 0.000 0.992 152 D CA 1.323 55.328 54.000 0.009 0.000 0.833 152 D CB -0.466 40.337 40.800 0.006 0.000 0.954 152 D HN 0.560 nan 8.370 nan 0.000 0.455 153 S N -0.079 115.603 115.700 -0.030 0.000 2.368 153 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 153 S C 1.861 176.418 174.600 -0.072 0.000 1.029 153 S CA 1.156 59.329 58.200 -0.046 0.000 0.988 153 S CB -0.039 63.131 63.200 -0.049 0.000 0.838 153 S HN 0.230 nan 8.310 nan 0.000 0.462 154 Q N 0.066 119.781 119.800 -0.141 0.000 2.119 154 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 154 Q C 2.491 178.479 176.000 -0.020 0.000 0.972 154 Q CA 1.234 56.882 55.803 -0.258 0.000 0.847 154 Q CB -0.115 28.134 28.738 -0.816 0.000 0.903 154 Q HN 0.493 nan 8.270 nan 0.000 0.433 155 R N 0.099 120.632 120.500 0.055 0.000 2.075 155 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 155 R C 2.298 178.629 176.300 0.051 0.000 1.126 155 R CA 1.315 57.478 56.100 0.106 0.000 0.963 155 R CB -0.117 30.232 30.300 0.082 0.000 0.858 155 R HN 0.139 nan 8.270 nan 0.000 0.435 156 Q N 0.922 120.733 119.800 0.018 0.000 2.050 156 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 156 Q C 1.951 177.952 176.000 0.002 0.000 0.980 156 Q CA 2.155 57.960 55.803 0.003 0.000 0.840 156 Q CB -0.309 28.422 28.738 -0.012 0.000 0.898 156 Q HN 0.321 nan 8.270 nan 0.000 0.424 157 A N -0.779 122.038 122.820 -0.004 0.000 1.933 157 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 157 A C 2.287 179.887 177.584 0.027 0.000 1.175 157 A CA 1.974 54.010 52.037 -0.002 0.000 0.628 157 A CB -0.999 17.994 19.000 -0.012 0.000 0.814 157 A HN 0.509 nan 8.150 nan 0.000 0.444 158 T N -0.530 114.059 114.554 0.058 0.000 2.777 158 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 158 T C 1.991 176.715 174.700 0.040 0.000 1.040 158 T CA 1.548 63.693 62.100 0.075 0.000 1.141 158 T CB -0.146 68.798 68.868 0.128 0.000 0.868 158 T HN 0.608 nan 8.240 nan 0.000 0.444 159 K N 0.830 121.248 120.400 0.030 0.000 2.057 159 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 159 K C 1.703 178.308 176.600 0.009 0.000 1.049 159 K CA 1.670 57.966 56.287 0.015 0.000 0.931 159 K CB -0.141 32.365 32.500 0.010 0.000 0.714 159 K HN 0.153 nan 8.250 nan 0.000 0.440 160 D N 0.577 120.980 120.400 0.006 0.000 2.149 160 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 160 D C 1.767 178.072 176.300 0.008 0.000 0.990 160 D CA 1.335 55.335 54.000 -0.000 0.000 0.839 160 D CB -0.240 40.551 40.800 -0.014 0.000 0.948 160 D HN 0.372 nan 8.370 nan 0.000 0.460 161 A N 0.721 123.551 122.820 0.016 0.000 1.908 161 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 161 A C 2.379 179.971 177.584 0.013 0.000 1.181 161 A CA 2.167 54.215 52.037 0.020 0.000 0.627 161 A CB -1.080 17.935 19.000 0.025 0.000 0.818 161 A HN 0.315 nan 8.150 nan 0.000 0.445 162 G N -1.102 107.705 108.800 0.010 0.000 2.414 162 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.215 162 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.215 162 G C 1.591 176.494 174.900 0.005 0.000 1.188 162 G CA 1.633 46.736 45.100 0.006 0.000 0.783 162 G HN 0.424 nan 8.290 nan 0.000 0.537 163 T N 1.562 116.119 114.554 0.005 0.000 2.684 163 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 163 T C 2.372 177.076 174.700 0.007 0.000 1.036 163 T CA 1.159 63.262 62.100 0.004 0.000 1.148 163 T CB -0.207 68.662 68.868 0.002 0.000 0.863 163 T HN 0.247 nan 8.240 nan 0.000 0.436 164 I N 1.340 121.916 120.570 0.011 0.000 2.264 164 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 164 I C 2.706 178.832 176.117 0.014 0.000 1.111 164 I CA 1.079 62.390 61.300 0.017 0.000 1.382 164 I CB -0.396 37.621 38.000 0.028 0.000 1.060 164 I HN 0.193 nan 8.210 nan 0.000 0.418 165 A N 0.258 123.083 122.820 0.008 0.000 2.239 165 A HA 0.222 4.541 4.320 -0.001 0.000 0.209 165 A C 1.833 179.420 177.584 0.003 0.000 1.171 165 A CA 0.913 52.951 52.037 0.003 0.000 0.768 165 A CB -0.659 18.340 19.000 -0.001 0.000 0.790 165 A HN 0.611 nan 8.150 nan 0.000 0.478 166 G N -1.701 107.102 108.800 0.005 0.000 2.131 166 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.223 166 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.223 166 G C -0.045 174.857 174.900 0.004 0.000 0.990 166 G CA 0.215 45.318 45.100 0.005 0.000 0.671 166 G HN 0.427 nan 8.290 nan 0.000 0.521 167 L N 0.202 121.427 121.223 0.003 0.000 2.334 167 L HA 0.547 4.886 4.340 -0.001 0.000 0.275 167 L C 0.343 177.213 176.870 0.001 0.000 1.036 167 L CA -1.161 53.680 54.840 0.002 0.000 0.807 167 L CB 1.558 43.618 42.059 0.001 0.000 1.231 167 L HN 0.160 nan 8.230 nan 0.000 0.438 168 N N 1.611 120.311 118.700 -0.000 0.000 2.527 168 N HA 0.203 4.942 4.740 -0.001 0.000 0.236 168 N C -0.971 174.537 175.510 -0.003 0.000 0.999 168 N CA -0.450 52.599 53.050 -0.001 0.000 0.935 168 N CB 1.100 39.586 38.487 -0.002 0.000 1.132 168 N HN 0.274 nan 8.380 nan 0.000 0.511 169 V N 6.011 125.923 119.914 -0.003 0.000 2.390 169 V HA 0.005 4.125 4.120 -0.001 0.000 0.260 169 V C 1.839 177.928 176.094 -0.008 0.000 1.043 169 V CA -0.051 62.246 62.300 -0.005 0.000 1.047 169 V CB -0.206 31.615 31.823 -0.003 0.000 1.066 169 V HN 0.733 nan 8.190 nan 0.000 0.481 170 L N 3.620 124.836 121.223 -0.011 0.000 2.083 170 L HA 0.005 4.344 4.340 -0.001 0.000 0.209 170 L C 1.331 178.192 176.870 -0.015 0.000 1.083 170 L CA 1.462 56.294 54.840 -0.013 0.000 0.752 170 L CB -0.150 41.899 42.059 -0.016 0.000 0.899 170 L HN 0.645 nan 8.230 nan 0.000 0.433 171 R N -0.936 119.553 120.500 -0.018 0.000 2.753 171 R HA 0.341 4.680 4.340 -0.001 0.000 0.272 171 R C -1.872 174.413 176.300 -0.025 0.000 1.034 171 R CA -0.697 55.391 56.100 -0.021 0.000 0.869 171 R CB 1.562 31.846 30.300 -0.027 0.000 1.264 171 R HN -0.197 nan 8.270 nan 0.000 0.481 172 I N 5.568 126.124 120.570 -0.024 0.000 2.355 172 I HA 0.385 4.554 4.170 -0.001 0.000 0.288 172 I C 0.294 176.382 176.117 -0.048 0.000 0.999 172 I CA -0.534 60.749 61.300 -0.028 0.000 1.163 172 I CB 1.082 39.077 38.000 -0.008 0.000 1.316 172 I HN 0.540 nan 8.210 nan 0.000 0.454 173 I N 3.772 124.298 120.570 -0.073 0.000 2.846 173 I HA 0.592 4.761 4.170 -0.001 0.000 0.307 173 I C -0.235 175.803 176.117 -0.132 0.000 1.053 173 I CA -0.947 60.292 61.300 -0.103 0.000 1.050 173 I CB 1.975 39.900 38.000 -0.124 0.000 1.239 173 I HN 0.256 nan 8.210 nan 0.000 0.439 174 N N 3.158 121.766 118.700 -0.152 0.000 2.513 174 N HA 0.073 4.812 4.740 -0.001 0.000 0.268 174 N C 0.545 175.949 175.510 -0.177 0.000 1.180 174 N CA 0.017 52.964 53.050 -0.172 0.000 0.948 174 N CB 1.167 39.565 38.487 -0.148 0.000 1.083 174 N HN 0.708 nan 8.380 nan 0.000 0.455 175 E N 2.215 122.305 120.200 -0.182 0.000 2.058 175 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 175 E C -0.778 175.760 176.600 -0.103 0.000 0.997 175 E CA 1.246 57.562 56.400 -0.140 0.000 0.801 175 E CB -0.536 29.074 29.700 -0.150 0.000 0.746 175 E HN 0.595 nan 8.360 nan 0.000 0.450 176 P HA -0.130 nan 4.420 nan 0.000 0.217 176 P C 1.182 178.435 177.300 -0.079 0.000 1.150 176 P CA 1.435 64.505 63.100 -0.050 0.000 0.832 176 P CB -0.014 31.670 31.700 -0.027 0.000 0.787 177 T N 0.250 114.685 114.554 -0.198 0.000 2.777 177 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 177 T C 2.107 176.588 174.700 -0.365 0.000 1.040 177 T CA 1.615 63.428 62.100 -0.478 0.000 1.141 177 T CB -0.800 67.653 68.868 -0.692 0.000 0.868 177 T HN 0.078 nan 8.240 nan 0.000 0.444 178 A N 1.590 124.280 122.820 -0.217 0.000 1.908 178 A HA 0.100 4.420 4.320 -0.001 0.000 0.218 178 A C 2.655 180.219 177.584 -0.033 0.000 1.181 178 A CA 1.911 53.878 52.037 -0.118 0.000 0.627 178 A CB -1.157 17.793 19.000 -0.083 0.000 0.818 178 A HN 0.506 nan 8.150 nan 0.000 0.445 179 A N -0.143 122.673 122.820 -0.006 0.000 1.908 179 A HA 0.119 4.438 4.320 -0.001 0.000 0.218 179 A C 2.523 180.200 177.584 0.155 0.000 1.181 179 A CA 2.267 54.349 52.037 0.074 0.000 0.627 179 A CB -1.066 17.985 19.000 0.084 0.000 0.818 179 A HN 1.106 nan 8.150 nan 0.000 0.445 180 A N -0.160 122.740 122.820 0.135 0.000 1.902 180 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 180 A C 2.111 179.842 177.584 0.246 0.000 1.181 180 A CA 1.522 53.700 52.037 0.235 0.000 0.623 180 A CB -0.612 18.605 19.000 0.361 0.000 0.818 180 A HN 0.505 nan 8.150 nan 0.000 0.443 181 I N -0.203 120.461 120.570 0.157 0.000 2.286 181 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 181 I C 2.920 179.104 176.117 0.112 0.000 1.115 181 I CA 0.898 62.283 61.300 0.142 0.000 1.392 181 I CB -0.313 37.712 38.000 0.043 0.000 1.065 181 I HN 0.364 nan 8.210 nan 0.000 0.418 182 A N 0.147 123.006 122.820 0.065 0.000 1.940 182 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 182 A C 1.833 179.242 177.584 -0.290 0.000 1.176 182 A CA 1.644 53.626 52.037 -0.092 0.000 0.631 182 A CB -0.843 17.965 19.000 -0.319 0.000 0.814 182 A HN 0.496 nan 8.150 nan 0.000 0.446 183 Y N -0.738 119.537 120.300 -0.041 0.000 2.461 183 Y HA 0.356 4.905 4.550 -0.001 0.000 0.277 183 Y C 1.755 177.673 175.900 0.030 0.000 1.182 183 Y CA 0.157 58.239 58.100 -0.029 0.000 1.276 183 Y CB -0.081 38.362 38.460 -0.029 0.000 1.087 183 Y HN 0.444 nan 8.280 nan 0.000 0.519 184 G N 0.395 109.290 108.800 0.159 0.000 2.153 184 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.252 184 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.252 184 G C 0.849 175.823 174.900 0.123 0.000 0.994 184 G CA 0.549 45.728 45.100 0.131 0.000 0.698 184 G HN 0.473 nan 8.290 nan 0.000 0.521 185 L N 0.741 122.059 121.223 0.158 0.000 2.622 185 L HA 0.099 4.438 4.340 -0.001 0.000 0.233 185 L C 2.172 179.062 176.870 0.034 0.000 1.156 185 L CA 1.109 56.008 54.840 0.100 0.000 0.866 185 L CB -0.184 41.951 42.059 0.127 0.000 0.980 185 L HN 0.484 nan 8.230 nan 0.000 0.448 186 D N -0.690 119.773 120.400 0.104 0.000 2.350 186 D HA -0.043 4.596 4.640 -0.001 0.000 0.213 186 D C 0.548 176.835 176.300 -0.021 0.000 1.031 186 D CA -0.087 53.933 54.000 0.034 0.000 0.861 186 D CB 0.149 41.137 40.800 0.313 0.000 0.926 186 D HN 0.181 nan 8.370 nan 0.000 0.520 187 K N 0.803 121.202 120.400 -0.001 0.000 2.355 187 K HA 0.329 4.648 4.320 -0.001 0.000 0.270 187 K C 0.599 177.171 176.600 -0.047 0.000 1.003 187 K CA 0.000 56.282 56.287 -0.010 0.000 0.957 187 K CB 0.473 32.978 32.500 0.009 0.000 0.939 187 K HN 0.087 nan 8.250 nan 0.000 0.482 188 K N 1.323 121.699 120.400 -0.039 0.000 2.297 188 K HA 0.213 4.533 4.320 -0.001 0.000 0.286 188 K C 0.478 177.051 176.600 -0.045 0.000 1.053 188 K CA -0.296 55.960 56.287 -0.051 0.000 0.940 188 K CB 0.234 32.711 32.500 -0.037 0.000 1.019 188 K HN 0.594 nan 8.250 nan 0.000 0.475 189 V N -0.846 119.031 119.914 -0.062 0.000 3.252 189 V HA 0.603 4.722 4.120 -0.001 0.000 0.320 189 V C 1.134 177.197 176.094 -0.051 0.000 1.459 189 V CA 0.618 62.885 62.300 -0.054 0.000 1.095 189 V CB -0.627 31.154 31.823 -0.070 0.000 0.997 189 V HN 1.711 nan 8.190 nan 0.000 0.469 190 G N 0.962 109.731 108.800 -0.051 0.000 4.731 190 G HA2 0.008 3.967 3.960 -0.001 0.000 0.266 190 G HA3 0.008 3.967 3.960 -0.001 0.000 0.266 190 G C 0.571 175.441 174.900 -0.051 0.000 1.635 190 G CA 0.043 45.118 45.100 -0.042 0.000 1.229 190 G HN 1.687 nan 8.290 nan 0.000 0.663 191 A N 1.188 123.973 122.820 -0.058 0.000 2.252 191 A HA 0.707 5.026 4.320 -0.001 0.000 0.305 191 A C 0.514 178.044 177.584 -0.089 0.000 1.097 191 A CA 0.796 52.796 52.037 -0.060 0.000 0.849 191 A CB 0.355 19.328 19.000 -0.046 0.000 1.142 191 A HN 1.397 nan 8.150 nan 0.000 0.499 192 E N 0.597 120.749 120.200 -0.079 0.000 2.390 192 E HA 0.452 4.801 4.350 -0.001 0.000 0.261 192 E C -0.724 175.807 176.600 -0.115 0.000 1.076 192 E CA -0.386 55.956 56.400 -0.097 0.000 0.905 192 E CB 0.595 30.255 29.700 -0.067 0.000 0.984 192 E HN 0.405 nan 8.360 nan 0.000 0.427 193 R N 2.118 122.532 120.500 -0.144 0.000 2.686 193 R HA 0.390 4.729 4.340 -0.001 0.000 0.283 193 R C -0.977 175.276 176.300 -0.078 0.000 0.978 193 R CA -1.060 54.944 56.100 -0.160 0.000 0.897 193 R CB 1.540 31.658 30.300 -0.304 0.000 1.192 193 R HN 0.622 nan 8.270 nan 0.000 0.457 194 N N 1.179 119.875 118.700 -0.007 0.000 2.425 194 N HA 0.348 5.088 4.740 -0.001 0.000 0.268 194 N C -0.755 174.786 175.510 0.051 0.000 0.991 194 N CA -0.358 52.711 53.050 0.031 0.000 0.931 194 N CB 2.339 40.861 38.487 0.058 0.000 1.130 194 N HN 0.151 nan 8.380 nan 0.000 0.493 195 V N 2.628 122.570 119.914 0.047 0.000 2.604 195 V HA 0.450 4.570 4.120 -0.001 0.000 0.305 195 V C -0.109 176.017 176.094 0.053 0.000 1.043 195 V CA -0.902 61.426 62.300 0.046 0.000 0.888 195 V CB 2.370 34.231 31.823 0.063 0.000 0.995 195 V HN 0.483 nan 8.190 nan 0.000 0.429 196 L N 5.529 126.765 121.223 0.021 0.000 2.313 196 L HA 0.633 4.972 4.340 -0.001 0.000 0.283 196 L C -1.042 175.861 176.870 0.056 0.000 1.013 196 L CA -0.401 54.471 54.840 0.053 0.000 0.816 196 L CB 1.129 43.227 42.059 0.065 0.000 1.236 196 L HN 0.448 nan 8.230 nan 0.000 0.419 197 I N 5.424 126.046 120.570 0.087 0.000 2.330 197 I HA 0.218 4.388 4.170 -0.001 0.000 0.289 197 I C -0.705 175.504 176.117 0.155 0.000 1.001 197 I CA -0.216 61.143 61.300 0.099 0.000 1.193 197 I CB 1.065 39.103 38.000 0.063 0.000 1.345 197 I HN 0.522 nan 8.210 nan 0.000 0.461 198 F N 6.456 126.438 119.950 0.053 0.000 2.308 198 F HA 0.367 4.894 4.527 -0.001 0.000 0.370 198 F C -0.124 175.771 175.800 0.158 0.000 1.100 198 F CA -0.503 57.576 58.000 0.131 0.000 1.108 198 F CB 0.547 39.643 39.000 0.160 0.000 1.293 198 F HN 0.369 nan 8.300 nan 0.000 0.478 199 D N 6.721 127.122 120.400 0.002 0.000 2.460 199 D HA 0.219 4.858 4.640 -0.001 0.000 0.232 199 D C -1.602 174.780 176.300 0.137 0.000 1.079 199 D CA -0.313 53.733 54.000 0.077 0.000 0.864 199 D CB 1.148 41.961 40.800 0.022 0.000 1.048 199 D HN 0.492 nan 8.370 nan 0.000 0.523 200 L N 4.682 126.029 121.223 0.206 0.000 2.313 200 L HA 0.654 4.993 4.340 -0.001 0.000 0.273 200 L C 0.489 177.468 176.870 0.181 0.000 1.028 200 L CA -0.266 54.706 54.840 0.221 0.000 0.871 200 L CB 1.105 43.277 42.059 0.189 0.000 1.242 200 L HN 0.393 nan 8.230 nan 0.000 0.434 201 G N 2.191 111.080 108.800 0.148 0.000 2.714 201 G HA2 0.394 4.353 3.960 -0.001 0.000 0.197 201 G HA3 0.394 4.353 3.960 -0.001 0.000 0.197 201 G C 0.714 175.686 174.900 0.120 0.000 1.449 201 G CA 0.038 45.217 45.100 0.131 0.000 1.065 201 G HN 0.643 nan 8.290 nan 0.000 0.575 202 G N -1.223 107.661 108.800 0.140 0.000 2.453 202 G HA2 0.312 4.272 3.960 -0.001 0.000 0.215 202 G HA3 0.312 4.272 3.960 -0.001 0.000 0.215 202 G C 1.198 176.138 174.900 0.066 0.000 1.147 202 G CA 1.427 46.607 45.100 0.133 0.000 0.802 202 G HN 1.037 nan 8.290 nan 0.000 0.535 203 G N -0.884 107.961 108.800 0.076 0.000 2.801 203 G HA2 0.373 4.332 3.960 -0.001 0.000 0.213 203 G HA3 0.373 4.332 3.960 -0.001 0.000 0.213 203 G C 0.441 175.360 174.900 0.031 0.000 1.052 203 G CA 0.962 46.094 45.100 0.053 0.000 0.868 203 G HN 0.700 nan 8.290 nan 0.000 0.589 204 T N -2.134 112.457 114.554 0.061 0.000 2.906 204 T HA 0.686 5.035 4.350 -0.001 0.000 0.295 204 T C -1.692 173.100 174.700 0.154 0.000 1.075 204 T CA -0.949 61.198 62.100 0.078 0.000 1.005 204 T CB 2.698 71.614 68.868 0.080 0.000 1.136 204 T HN 0.131 nan 8.240 nan 0.000 0.498 205 F N 1.764 121.687 119.950 -0.044 0.000 2.477 205 F HA 0.610 5.136 4.527 -0.001 0.000 0.335 205 F C -1.447 174.298 175.800 -0.092 0.000 1.130 205 F CA -1.584 56.358 58.000 -0.097 0.000 0.948 205 F CB 1.343 40.279 39.000 -0.107 0.000 1.154 205 F HN 0.658 nan 8.300 nan 0.000 0.439 206 D N 5.917 126.049 120.400 -0.446 0.000 2.629 206 D HA 0.438 5.077 4.640 -0.001 0.000 0.250 206 D C -1.204 174.746 176.300 -0.584 0.000 1.126 206 D CA -0.262 53.471 54.000 -0.444 0.000 0.852 206 D CB 3.022 43.756 40.800 -0.110 0.000 1.335 206 D HN 0.237 nan 8.370 nan 0.000 0.518 207 V N 1.655 121.240 119.914 -0.549 0.000 2.448 207 V HA 0.435 4.554 4.120 -0.001 0.000 0.295 207 V C -0.218 175.799 176.094 -0.129 0.000 1.025 207 V CA -0.361 61.741 62.300 -0.329 0.000 0.859 207 V CB 1.794 33.431 31.823 -0.311 0.000 0.988 207 V HN 0.506 nan 8.190 nan 0.000 0.431 208 S N 5.490 121.169 115.700 -0.034 0.000 2.538 208 S HA 0.690 5.159 4.470 -0.001 0.000 0.288 208 S C -0.656 173.975 174.600 0.052 0.000 1.108 208 S CA -0.476 57.731 58.200 0.011 0.000 0.971 208 S CB 1.739 64.946 63.200 0.012 0.000 1.041 208 S HN 0.533 nan 8.310 nan 0.000 0.483 209 I N 3.529 124.138 120.570 0.064 0.000 2.362 209 I HA 0.407 4.576 4.170 -0.001 0.000 0.289 209 I C -0.937 175.230 176.117 0.083 0.000 0.994 209 I CA -0.544 60.805 61.300 0.082 0.000 1.158 209 I CB 1.046 39.100 38.000 0.090 0.000 1.315 209 I HN 0.343 nan 8.210 nan 0.000 0.451 210 L N 5.604 126.885 121.223 0.097 0.000 2.334 210 L HA 0.603 4.943 4.340 -0.001 0.000 0.273 210 L C -0.238 176.676 176.870 0.073 0.000 1.013 210 L CA -0.585 54.328 54.840 0.122 0.000 0.816 210 L CB 2.028 44.220 42.059 0.222 0.000 1.278 210 L HN 0.446 nan 8.230 nan 0.000 0.431 211 T N 3.247 117.829 114.554 0.046 0.000 2.792 211 T HA 0.661 5.011 4.350 -0.001 0.000 0.280 211 T C -0.330 174.313 174.700 -0.096 0.000 0.990 211 T CA -0.256 61.834 62.100 -0.016 0.000 0.960 211 T CB 1.089 69.955 68.868 -0.003 0.000 0.939 211 T HN 0.271 nan 8.240 nan 0.000 0.439 212 I N 2.653 123.108 120.570 -0.191 0.000 2.465 212 I HA 0.599 4.768 4.170 -0.001 0.000 0.291 212 I C -0.095 175.866 176.117 -0.259 0.000 1.014 212 I CA -0.705 60.372 61.300 -0.372 0.000 1.093 212 I CB 2.081 39.719 38.000 -0.603 0.000 1.267 212 I HN 0.550 nan 8.210 nan 0.000 0.431 213 E N 4.654 124.714 120.200 -0.234 0.000 2.343 213 E HA 0.175 4.524 4.350 -0.001 0.000 0.286 213 E C -1.077 175.446 176.600 -0.129 0.000 0.915 213 E CA -0.457 55.850 56.400 -0.154 0.000 0.784 213 E CB 1.385 31.024 29.700 -0.101 0.000 1.251 213 E HN 0.689 nan 8.360 nan 0.000 0.407 214 D N 3.362 123.698 120.400 -0.106 0.000 2.772 214 D HA -0.202 4.438 4.640 -0.001 0.000 0.233 214 D C 0.691 176.947 176.300 -0.072 0.000 1.143 214 D CA 2.431 56.387 54.000 -0.073 0.000 0.700 214 D CB -1.170 39.601 40.800 -0.049 0.000 1.076 214 D HN 1.005 nan 8.370 nan 0.000 0.430 215 G N -1.187 107.544 108.800 -0.115 0.000 2.189 215 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.267 215 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.267 215 G C 0.473 175.336 174.900 -0.061 0.000 0.975 215 G CA 0.400 45.448 45.100 -0.087 0.000 0.644 215 G HN 0.661 nan 8.290 nan 0.000 0.537 216 I N 0.462 120.967 120.570 -0.109 0.000 2.336 216 I HA 0.553 4.723 4.170 -0.001 0.000 0.292 216 I C 0.024 176.077 176.117 -0.107 0.000 0.991 216 I CA -0.970 60.320 61.300 -0.018 0.000 1.227 216 I CB 0.903 38.899 38.000 -0.006 0.000 1.366 216 I HN -0.068 nan 8.210 nan 0.000 0.466 217 F N 4.352 124.299 119.950 -0.004 0.000 2.422 217 F HA 0.446 4.972 4.527 -0.001 0.000 0.333 217 F C 0.428 176.229 175.800 0.001 0.000 1.095 217 F CA -0.462 57.537 58.000 -0.002 0.000 1.038 217 F CB 1.246 40.245 39.000 -0.002 0.000 1.156 217 F HN 0.406 nan 8.300 nan 0.000 0.483 218 E N 2.033 122.338 120.200 0.174 0.000 2.246 218 E HA 0.403 4.752 4.350 -0.001 0.000 0.266 218 E C -1.745 174.923 176.600 0.112 0.000 0.880 218 E CA -0.619 55.847 56.400 0.109 0.000 0.762 218 E CB 1.976 31.710 29.700 0.056 0.000 1.180 218 E HN 0.403 nan 8.360 nan 0.000 0.416 219 V N 5.944 125.915 119.914 0.094 0.000 2.370 219 V HA 0.027 4.146 4.120 -0.001 0.000 0.257 219 V C 1.261 177.394 176.094 0.065 0.000 1.064 219 V CA -0.013 62.335 62.300 0.080 0.000 0.975 219 V CB 0.656 32.517 31.823 0.063 0.000 1.067 219 V HN 0.672 nan 8.190 nan 0.000 0.485 220 K N 3.606 124.044 120.400 0.064 0.000 2.103 220 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 220 K C 0.761 177.392 176.600 0.051 0.000 1.052 220 K CA 1.159 57.479 56.287 0.054 0.000 0.945 220 K CB 0.187 32.720 32.500 0.055 0.000 0.722 220 K HN 0.877 nan 8.250 nan 0.000 0.443 221 S N -2.239 113.493 115.700 0.053 0.000 2.595 221 S HA 0.499 4.968 4.470 -0.001 0.000 0.270 221 S C -0.984 173.639 174.600 0.039 0.000 1.145 221 S CA -0.619 57.608 58.200 0.045 0.000 0.825 221 S CB 1.433 64.659 63.200 0.044 0.000 1.107 221 S HN 0.161 nan 8.310 nan 0.000 0.461 222 T N -1.436 113.135 114.554 0.028 0.000 2.916 222 T HA 0.951 5.300 4.350 -0.001 0.000 0.305 222 T C -0.366 174.315 174.700 -0.031 0.000 1.119 222 T CA -0.340 61.767 62.100 0.012 0.000 1.008 222 T CB 1.215 70.122 68.868 0.066 0.000 1.129 222 T HN 2.076 nan 8.240 nan 0.000 0.480 223 A N 0.420 123.182 122.820 -0.096 0.000 2.581 223 A HA 1.084 5.403 4.320 -0.001 0.000 0.290 223 A C 0.125 177.542 177.584 -0.279 0.000 1.119 223 A CA -0.219 51.734 52.037 -0.140 0.000 0.670 223 A CB 1.086 20.024 19.000 -0.103 0.000 1.280 223 A HN 2.383 nan 8.150 nan 0.000 0.425 224 G N -0.732 107.909 108.800 -0.265 0.000 2.302 224 G HA2 0.466 4.425 3.960 -0.001 0.000 0.264 224 G HA3 0.466 4.425 3.960 -0.001 0.000 0.264 224 G C -2.252 172.601 174.900 -0.079 0.000 1.335 224 G CA 0.257 45.132 45.100 -0.374 0.000 0.982 224 G HN 1.288 nan 8.290 nan 0.000 0.473 225 D N -0.457 119.952 120.400 0.016 0.000 2.764 225 D HA 0.482 5.122 4.640 -0.001 0.000 0.227 225 D C 1.388 177.718 176.300 0.049 0.000 1.347 225 D CA 0.447 54.496 54.000 0.082 0.000 0.953 225 D CB 1.345 42.257 40.800 0.187 0.000 1.476 225 D HN 0.717 nan 8.370 nan 0.000 0.585 226 T N 0.398 114.938 114.554 -0.023 0.000 3.163 226 T HA -0.031 4.318 4.350 -0.001 0.000 0.260 226 T C 0.580 175.069 174.700 -0.353 0.000 1.156 226 T CA 0.892 62.907 62.100 -0.142 0.000 1.072 226 T CB -0.297 68.456 68.868 -0.191 0.000 0.937 226 T HN 0.424 nan 8.240 nan 0.000 0.528 227 H N -0.217 118.875 119.070 0.037 0.000 2.676 227 H HA 0.614 5.169 4.556 -0.001 0.000 0.238 227 H C -1.080 174.248 175.328 -0.001 0.000 1.276 227 H CA -0.692 55.364 56.048 0.014 0.000 0.983 227 H CB 0.496 30.245 29.762 -0.020 0.000 2.000 227 H HN 0.178 nan 8.280 nan 0.000 0.584 228 L N 0.574 121.837 121.223 0.067 0.000 2.476 228 L HA 0.801 5.140 4.340 -0.001 0.000 0.269 228 L C -0.248 176.596 176.870 -0.044 0.000 0.965 228 L CA -0.057 54.791 54.840 0.014 0.000 0.845 228 L CB 1.436 43.542 42.059 0.078 0.000 1.259 228 L HN 0.330 nan 8.230 nan 0.000 0.403 229 G N 1.939 110.595 108.800 -0.240 0.000 2.428 229 G HA2 0.400 4.360 3.960 -0.001 0.000 0.304 229 G HA3 0.400 4.360 3.960 -0.001 0.000 0.304 229 G C 0.286 174.772 174.900 -0.691 0.000 1.303 229 G CA -0.084 44.846 45.100 -0.284 0.000 0.825 229 G HN 0.866 nan 8.290 nan 0.000 0.484 230 G N -0.466 108.127 108.800 -0.345 0.000 2.469 230 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.220 230 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.220 230 G C 1.230 176.038 174.900 -0.153 0.000 1.136 230 G CA 1.714 46.700 45.100 -0.190 0.000 0.759 230 G HN 0.662 nan 8.290 nan 0.000 0.562 231 E N 0.406 120.543 120.200 -0.105 0.000 2.153 231 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 231 E C 1.919 178.483 176.600 -0.060 0.000 0.988 231 E CA 0.977 57.361 56.400 -0.026 0.000 0.811 231 E CB -0.022 29.683 29.700 0.008 0.000 0.746 231 E HN 0.431 nan 8.360 nan 0.000 0.466 232 D N -0.008 120.262 120.400 -0.216 0.000 2.183 232 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 232 D C 1.641 177.941 176.300 0.000 0.000 0.969 232 D CA 0.786 54.695 54.000 -0.153 0.000 0.842 232 D CB -0.060 40.608 40.800 -0.221 0.000 0.957 232 D HN 0.170 nan 8.370 nan 0.000 0.484 233 F N 1.845 121.859 119.950 0.108 0.000 2.206 233 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 233 F C 2.116 178.028 175.800 0.186 0.000 1.090 233 F CA 0.339 58.412 58.000 0.122 0.000 1.323 233 F CB -0.872 38.312 39.000 0.306 0.000 1.028 233 F HN -0.150 nan 8.300 nan 0.000 0.492 234 D N 0.152 120.749 120.400 0.328 0.000 2.117 234 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 234 D C 1.914 178.330 176.300 0.195 0.000 0.987 234 D CA 1.016 55.173 54.000 0.261 0.000 0.829 234 D CB -0.544 40.365 40.800 0.182 0.000 0.961 234 D HN 0.149 nan 8.370 nan 0.000 0.460 235 N N 0.771 119.550 118.700 0.132 0.000 2.069 235 N HA -0.122 4.618 4.740 -0.001 0.000 0.191 235 N C 1.756 177.319 175.510 0.088 0.000 1.031 235 N CA 0.744 53.848 53.050 0.090 0.000 0.852 235 N CB -0.127 38.388 38.487 0.046 0.000 1.018 235 N HN 0.120 nan 8.380 nan 0.000 0.423 236 R N 0.484 121.034 120.500 0.082 0.000 2.096 236 R HA 0.016 4.355 4.340 -0.001 0.000 0.235 236 R C 2.179 178.504 176.300 0.043 0.000 1.127 236 R CA 0.887 57.003 56.100 0.026 0.000 0.968 236 R CB -0.579 29.695 30.300 -0.044 0.000 0.861 236 R HN 0.424 nan 8.270 nan 0.000 0.440 237 M N -0.157 119.516 119.600 0.122 0.000 2.156 237 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 237 M C 2.344 178.772 176.300 0.213 0.000 1.067 237 M CA 1.152 56.543 55.300 0.151 0.000 1.131 237 M CB -0.290 32.505 32.600 0.325 0.000 1.368 237 M HN -0.148 nan 8.290 nan 0.000 0.416 238 V N 1.303 121.355 119.914 0.230 0.000 2.287 238 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 238 V C 1.726 177.919 176.094 0.165 0.000 1.053 238 V CA 2.269 64.706 62.300 0.229 0.000 1.027 238 V CB -1.023 30.890 31.823 0.150 0.000 0.646 238 V HN 0.539 nan 8.190 nan 0.000 0.447 239 N N -0.829 117.934 118.700 0.104 0.000 2.120 239 N HA -0.247 4.492 4.740 -0.001 0.000 0.188 239 N C 1.905 177.457 175.510 0.069 0.000 1.024 239 N CA 1.406 54.495 53.050 0.066 0.000 0.852 239 N CB -0.277 38.234 38.487 0.041 0.000 1.003 239 N HN 0.637 nan 8.380 nan 0.000 0.424 240 H N 0.189 119.214 119.070 -0.075 0.000 2.319 240 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 240 H C 1.411 176.665 175.328 -0.123 0.000 1.092 240 H CA 1.727 57.667 56.048 -0.179 0.000 1.302 240 H CB -0.200 29.339 29.762 -0.371 0.000 1.373 240 H HN 0.151 nan 8.280 nan 0.000 0.497 241 F N -0.146 119.883 119.950 0.131 0.000 2.325 241 F HA 0.013 4.539 4.527 -0.001 0.000 0.299 241 F C 2.413 178.228 175.800 0.026 0.000 1.090 241 F CA 0.591 58.684 58.000 0.154 0.000 1.392 241 F CB -0.429 38.803 39.000 0.388 0.000 1.053 241 F HN 0.212 nan 8.300 nan 0.000 0.521 242 I N -0.307 120.344 120.570 0.135 0.000 2.226 242 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 242 I C 2.618 178.757 176.117 0.036 0.000 1.100 242 I CA 1.230 62.538 61.300 0.013 0.000 1.374 242 I CB -0.732 37.259 38.000 -0.014 0.000 1.057 242 I HN 0.086 nan 8.210 nan 0.000 0.413 243 A N 0.314 123.147 122.820 0.022 0.000 1.902 243 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 243 A C 2.316 179.908 177.584 0.014 0.000 1.181 243 A CA 1.965 54.004 52.037 0.003 0.000 0.623 243 A CB -0.653 18.333 19.000 -0.025 0.000 0.818 243 A HN 0.503 nan 8.150 nan 0.000 0.443 244 E N -1.387 118.831 120.200 0.031 0.000 2.051 244 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 244 E C 1.793 178.477 176.600 0.140 0.000 0.991 244 E CA 1.333 57.797 56.400 0.106 0.000 0.799 244 E CB -0.270 29.593 29.700 0.273 0.000 0.748 244 E HN 0.590 nan 8.360 nan 0.000 0.449 245 F N 1.684 121.605 119.950 -0.049 0.000 2.134 245 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 245 F C 2.338 178.096 175.800 -0.071 0.000 1.097 245 F CA 1.712 59.616 58.000 -0.160 0.000 1.264 245 F CB -0.038 38.685 39.000 -0.462 0.000 1.001 245 F HN -0.108 nan 8.300 nan 0.000 0.479 246 K N 0.128 120.604 120.400 0.127 0.000 2.057 246 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 246 K C 2.323 178.906 176.600 -0.028 0.000 1.049 246 K CA 1.338 57.662 56.287 0.061 0.000 0.931 246 K CB -0.097 32.430 32.500 0.046 0.000 0.714 246 K HN 0.239 nan 8.250 nan 0.000 0.440 247 R N 0.069 120.542 120.500 -0.046 0.000 2.070 247 R HA -0.122 4.217 4.340 -0.001 0.000 0.233 247 R C 2.631 178.846 176.300 -0.142 0.000 1.137 247 R CA 2.029 58.089 56.100 -0.068 0.000 0.945 247 R CB -0.340 29.932 30.300 -0.046 0.000 0.845 247 R HN 0.146 nan 8.270 nan 0.000 0.430 248 K N 0.620 120.862 120.400 -0.262 0.000 2.288 248 K HA -0.090 4.230 4.320 -0.001 0.000 0.201 248 K C 1.283 177.471 176.600 -0.687 0.000 1.048 248 K CA 1.356 57.352 56.287 -0.484 0.000 0.956 248 K CB -0.393 31.738 32.500 -0.615 0.000 0.746 248 K HN 0.392 nan 8.250 nan 0.000 0.461 249 H N -1.085 117.815 119.070 -0.285 0.000 3.398 249 H HA 0.266 4.822 4.556 -0.001 0.000 0.260 249 H C -0.283 174.974 175.328 -0.117 0.000 1.189 249 H CA -0.084 55.798 56.048 -0.276 0.000 1.145 249 H CB 0.792 30.198 29.762 -0.592 0.000 1.599 249 H HN 0.454 nan 8.280 nan 0.000 0.615 250 K N 1.359 121.761 120.400 0.003 0.000 3.035 250 K HA -0.208 4.111 4.320 -0.001 0.000 0.262 250 K C -0.432 176.218 176.600 0.083 0.000 1.024 250 K CA 0.795 57.103 56.287 0.034 0.000 0.748 250 K CB -0.907 31.611 32.500 0.029 0.000 1.247 250 K HN 0.306 nan 8.250 nan 0.000 0.482 251 K N 0.737 121.215 120.400 0.129 0.000 2.443 251 K HA 0.202 4.522 4.320 -0.001 0.000 0.252 251 K C -1.154 175.517 176.600 0.118 0.000 0.933 251 K CA -0.939 55.456 56.287 0.181 0.000 0.792 251 K CB 1.739 34.450 32.500 0.351 0.000 1.185 251 K HN -0.038 nan 8.250 nan 0.000 0.425 252 D N 3.612 123.996 120.400 -0.027 0.000 2.329 252 D HA 0.156 4.796 4.640 -0.001 0.000 0.232 252 D C 0.787 176.843 176.300 -0.407 0.000 1.088 252 D CA -0.556 53.369 54.000 -0.126 0.000 0.835 252 D CB 0.963 41.727 40.800 -0.061 0.000 1.078 252 D HN 0.597 nan 8.370 nan 0.000 0.495 253 I N 0.634 120.879 120.570 -0.541 0.000 3.728 253 I HA 0.018 4.188 4.170 -0.001 0.000 0.307 253 I C 1.333 177.242 176.117 -0.346 0.000 1.276 253 I CA -0.196 60.634 61.300 -0.782 0.000 1.285 253 I CB 0.141 37.637 38.000 -0.840 0.000 1.038 253 I HN 0.030 nan 8.210 nan 0.000 0.445 254 S N 1.826 117.400 115.700 -0.209 0.000 2.400 254 S HA -0.185 4.285 4.470 -0.001 0.000 0.234 254 S C 1.675 176.245 174.600 -0.049 0.000 1.049 254 S CA 1.860 60.001 58.200 -0.098 0.000 1.039 254 S CB -0.316 62.848 63.200 -0.060 0.000 0.856 254 S HN 0.583 nan 8.310 nan 0.000 0.465 255 E N 0.961 121.140 120.200 -0.036 0.000 2.489 255 E HA 0.109 4.459 4.350 -0.001 0.000 0.193 255 E C 0.333 176.962 176.600 0.049 0.000 1.057 255 E CA -0.041 56.369 56.400 0.016 0.000 0.866 255 E CB -0.290 29.429 29.700 0.032 0.000 0.916 255 E HN 0.304 nan 8.360 nan 0.000 0.500 256 N N 1.879 120.609 118.700 0.050 0.000 2.767 256 N HA 0.028 4.768 4.740 -0.001 0.000 0.238 256 N C 0.713 176.257 175.510 0.057 0.000 1.083 256 N CA 0.008 53.120 53.050 0.104 0.000 0.964 256 N CB 0.375 39.002 38.487 0.234 0.000 1.252 256 N HN -0.065 nan 8.380 nan 0.000 0.512 257 K N 1.565 121.999 120.400 0.057 0.000 2.107 257 K HA -0.257 4.063 4.320 -0.001 0.000 0.211 257 K C 1.734 178.365 176.600 0.052 0.000 1.049 257 K CA 1.521 57.841 56.287 0.055 0.000 0.927 257 K CB 0.142 32.683 32.500 0.068 0.000 0.714 257 K HN 0.443 nan 8.250 nan 0.000 0.452 258 R N 0.615 121.148 120.500 0.055 0.000 2.066 258 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 258 R C 2.292 178.612 176.300 0.035 0.000 1.131 258 R CA 1.408 57.537 56.100 0.047 0.000 0.955 258 R CB -0.280 30.048 30.300 0.046 0.000 0.851 258 R HN 0.214 nan 8.270 nan 0.000 0.432 259 A N 0.302 123.143 122.820 0.036 0.000 1.908 259 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 259 A C 2.276 179.842 177.584 -0.030 0.000 1.181 259 A CA 1.826 53.864 52.037 0.003 0.000 0.627 259 A CB -0.689 18.317 19.000 0.009 0.000 0.818 259 A HN 0.246 nan 8.150 nan 0.000 0.445 260 V N -0.233 119.668 119.914 -0.022 0.000 2.295 260 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 260 V C 2.673 178.779 176.094 0.020 0.000 1.049 260 V CA 2.379 64.672 62.300 -0.011 0.000 1.024 260 V CB -0.782 31.041 31.823 0.000 0.000 0.648 260 V HN 0.591 nan 8.190 nan 0.000 0.447 261 R N 0.323 120.840 120.500 0.028 0.000 2.096 261 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 261 R C 2.362 178.677 176.300 0.025 0.000 1.127 261 R CA 1.515 57.634 56.100 0.031 0.000 0.968 261 R CB -0.415 29.907 30.300 0.036 0.000 0.861 261 R HN 0.464 nan 8.270 nan 0.000 0.440 262 R N -0.527 119.987 120.500 0.022 0.000 2.090 262 R HA -0.073 4.267 4.340 -0.001 0.000 0.228 262 R C 2.036 178.356 176.300 0.034 0.000 1.110 262 R CA 1.198 57.311 56.100 0.022 0.000 0.973 262 R CB -0.501 29.812 30.300 0.021 0.000 0.869 262 R HN 0.159 nan 8.270 nan 0.000 0.440 263 L N 1.416 122.662 121.223 0.038 0.000 2.093 263 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 263 L C 2.399 179.331 176.870 0.105 0.000 1.085 263 L CA 1.668 56.553 54.840 0.075 0.000 0.755 263 L CB -0.476 41.620 42.059 0.062 0.000 0.904 263 L HN 0.002 nan 8.230 nan 0.000 0.435 264 R N -1.170 119.382 120.500 0.087 0.000 2.073 264 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 264 R C 1.985 178.334 176.300 0.081 0.000 1.134 264 R CA 2.048 58.206 56.100 0.098 0.000 0.952 264 R CB -0.505 29.838 30.300 0.070 0.000 0.850 264 R HN 0.405 nan 8.270 nan 0.000 0.433 265 T N 0.702 115.284 114.554 0.047 0.000 2.720 265 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 265 T C 1.804 176.526 174.700 0.036 0.000 1.037 265 T CA 1.460 63.578 62.100 0.029 0.000 1.144 265 T CB -0.293 68.578 68.868 0.004 0.000 0.864 265 T HN 0.490 nan 8.240 nan 0.000 0.444 266 A N 0.356 123.199 122.820 0.038 0.000 1.930 266 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 266 A C 2.690 180.303 177.584 0.047 0.000 1.175 266 A CA 1.363 53.412 52.037 0.019 0.000 0.627 266 A CB -1.224 17.777 19.000 0.003 0.000 0.815 266 A HN 0.627 nan 8.150 nan 0.000 0.443 267 C N -0.942 118.425 119.300 0.113 0.000 2.446 267 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 267 C C 2.691 177.763 174.990 0.137 0.000 1.275 267 C CA 1.120 60.250 59.018 0.186 0.000 1.727 267 C CB -0.855 27.052 27.740 0.278 0.000 2.010 267 C HN 0.688 nan 8.230 nan 0.000 0.486 268 E N 1.166 121.434 120.200 0.115 0.000 2.077 268 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 268 E C 2.325 178.955 176.600 0.051 0.000 0.989 268 E CA 1.280 57.741 56.400 0.102 0.000 0.800 268 E CB -0.346 29.414 29.700 0.099 0.000 0.746 268 E HN 0.615 nan 8.360 nan 0.000 0.452 269 R N -0.043 120.475 120.500 0.030 0.000 2.075 269 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 269 R C 2.328 178.612 176.300 -0.026 0.000 1.126 269 R CA 1.339 57.437 56.100 -0.002 0.000 0.963 269 R CB -0.274 30.021 30.300 -0.010 0.000 0.858 269 R HN 0.140 nan 8.270 nan 0.000 0.435 270 A N 1.471 124.281 122.820 -0.017 0.000 1.902 270 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 270 A C 2.086 179.603 177.584 -0.112 0.000 1.181 270 A CA 1.736 53.750 52.037 -0.037 0.000 0.623 270 A CB -0.587 18.426 19.000 0.021 0.000 0.818 270 A HN 0.425 nan 8.150 nan 0.000 0.443 271 K N -0.347 119.969 120.400 -0.141 0.000 2.032 271 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 271 K C 2.259 178.702 176.600 -0.262 0.000 1.048 271 K CA 1.598 57.670 56.287 -0.358 0.000 0.927 271 K CB -0.226 32.170 32.500 -0.172 0.000 0.712 271 K HN 0.461 nan 8.250 nan 0.000 0.441 272 R N -0.222 120.209 120.500 -0.115 0.000 2.081 272 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 272 R C 2.346 178.592 176.300 -0.091 0.000 1.131 272 R CA 1.887 57.939 56.100 -0.080 0.000 0.960 272 R CB -0.501 29.770 30.300 -0.048 0.000 0.856 272 R HN 0.283 nan 8.270 nan 0.000 0.436 273 T N 1.784 116.283 114.554 -0.092 0.000 2.788 273 T HA -0.060 4.289 4.350 -0.001 0.000 0.268 273 T C 1.761 176.408 174.700 -0.089 0.000 1.044 273 T CA 0.916 62.970 62.100 -0.077 0.000 1.139 273 T CB -0.092 68.737 68.868 -0.065 0.000 0.867 273 T HN 0.162 nan 8.240 nan 0.000 0.454 274 L N 0.978 122.113 121.223 -0.146 0.000 2.549 274 L HA -0.003 4.336 4.340 -0.001 0.000 0.229 274 L C 2.372 179.181 176.870 -0.101 0.000 1.158 274 L CA 0.534 55.285 54.840 -0.147 0.000 0.842 274 L CB -0.391 41.495 42.059 -0.290 0.000 0.952 274 L HN 0.209 nan 8.230 nan 0.000 0.452 275 S N -1.494 114.149 115.700 -0.095 0.000 2.496 275 S HA -0.008 4.461 4.470 -0.001 0.000 0.224 275 S C 1.923 176.501 174.600 -0.036 0.000 0.996 275 S CA 0.654 58.823 58.200 -0.053 0.000 0.927 275 S CB 0.297 63.469 63.200 -0.046 0.000 0.774 275 S HN 0.351 nan 8.310 nan 0.000 0.524 276 S N 0.204 115.881 115.700 -0.039 0.000 2.575 276 S HA 0.320 4.790 4.470 -0.001 0.000 0.230 276 S C 0.499 175.085 174.600 -0.022 0.000 1.062 276 S CA -0.334 57.849 58.200 -0.027 0.000 0.913 276 S CB 0.638 63.821 63.200 -0.028 0.000 0.837 276 S HN 0.252 nan 8.310 nan 0.000 0.487 277 S N 0.924 116.608 115.700 -0.026 0.000 2.634 277 S HA 0.378 4.847 4.470 -0.001 0.000 0.296 277 S C 0.767 175.360 174.600 -0.012 0.000 1.104 277 S CA -0.603 57.586 58.200 -0.018 0.000 0.920 277 S CB 1.700 64.888 63.200 -0.021 0.000 1.111 277 S HN 0.397 nan 8.310 nan 0.000 0.493 278 T N -1.190 113.364 114.554 -0.001 0.000 3.107 278 T HA 0.148 4.498 4.350 -0.001 0.000 0.249 278 T C 0.191 174.901 174.700 0.018 0.000 1.096 278 T CA -0.031 62.077 62.100 0.012 0.000 1.012 278 T CB -0.293 68.585 68.868 0.016 0.000 0.977 278 T HN 0.618 nan 8.240 nan 0.000 0.527 279 Q N 0.303 120.108 119.800 0.007 0.000 2.435 279 Q HA 0.737 5.076 4.340 -0.001 0.000 0.282 279 Q C -2.077 173.922 176.000 -0.002 0.000 1.020 279 Q CA -1.223 54.589 55.803 0.015 0.000 0.820 279 Q CB 1.701 30.451 28.738 0.018 0.000 1.436 279 Q HN 0.218 nan 8.270 nan 0.000 0.395 280 A N 0.992 123.814 122.820 0.004 0.000 2.515 280 A HA 0.775 5.094 4.320 -0.001 0.000 0.298 280 A C -1.081 176.490 177.584 -0.023 0.000 1.059 280 A CA -0.570 51.457 52.037 -0.018 0.000 0.698 280 A CB 2.035 21.017 19.000 -0.030 0.000 1.289 280 A HN 0.624 nan 8.150 nan 0.000 0.404 281 S N 0.715 116.380 115.700 -0.059 0.000 2.525 281 S HA 0.691 5.160 4.470 -0.001 0.000 0.290 281 S C -0.495 174.010 174.600 -0.159 0.000 1.152 281 S CA -0.296 57.841 58.200 -0.104 0.000 1.072 281 S CB 0.830 63.965 63.200 -0.108 0.000 1.027 281 S HN 0.509 nan 8.310 nan 0.000 0.500 282 I N 2.539 122.961 120.570 -0.246 0.000 2.418 282 I HA 0.334 4.503 4.170 -0.001 0.000 0.287 282 I C -0.464 175.423 176.117 -0.383 0.000 1.008 282 I CA -0.206 60.911 61.300 -0.305 0.000 1.104 282 I CB 1.559 39.300 38.000 -0.432 0.000 1.264 282 I HN 0.582 nan 8.210 nan 0.000 0.438 283 E N 7.888 127.860 120.200 -0.380 0.000 2.325 283 E HA 0.481 4.831 4.350 -0.001 0.000 0.248 283 E C -1.065 175.355 176.600 -0.300 0.000 0.912 283 E CA -0.362 55.660 56.400 -0.630 0.000 0.782 283 E CB 2.157 31.265 29.700 -0.987 0.000 1.264 283 E HN 0.455 nan 8.360 nan 0.000 0.417 284 I N 1.730 122.278 120.570 -0.037 0.000 2.460 284 I HA 0.314 4.483 4.170 -0.001 0.000 0.298 284 I C -0.192 176.066 176.117 0.235 0.000 0.989 284 I CA -0.928 60.434 61.300 0.104 0.000 1.173 284 I CB 1.475 39.574 38.000 0.164 0.000 1.338 284 I HN 0.251 nan 8.210 nan 0.000 0.456 285 D N 3.425 123.925 120.400 0.167 0.000 2.168 285 D HA 0.148 4.788 4.640 -0.001 0.000 0.246 285 D C 0.308 176.683 176.300 0.125 0.000 1.050 285 D CA 0.026 54.132 54.000 0.176 0.000 0.857 285 D CB 1.740 42.619 40.800 0.131 0.000 1.169 285 D HN 0.566 nan 8.370 nan 0.000 0.453 286 S N 1.288 117.059 115.700 0.119 0.000 3.550 286 S HA -0.218 4.252 4.470 -0.001 0.000 0.372 286 S C 1.045 175.691 174.600 0.077 0.000 0.966 286 S CA 0.039 58.286 58.200 0.079 0.000 1.229 286 S CB -0.944 62.283 63.200 0.045 0.000 0.917 286 S HN 0.488 nan 8.310 nan 0.000 0.496 287 L N 1.053 122.343 121.223 0.111 0.000 2.017 287 L HA 0.278 4.618 4.340 -0.001 0.000 0.208 287 L C 0.468 177.369 176.870 0.052 0.000 1.073 287 L CA 2.140 57.008 54.840 0.047 0.000 0.745 287 L CB -0.066 41.989 42.059 -0.006 0.000 0.894 287 L HN 0.747 nan 8.230 nan 0.000 0.432 288 Y N -0.258 119.983 120.300 -0.099 0.000 2.399 288 Y HA 0.289 4.838 4.550 -0.001 0.000 0.327 288 Y C -0.118 175.792 175.900 0.018 0.000 1.111 288 Y CA -1.394 56.654 58.100 -0.087 0.000 1.047 288 Y CB 0.852 39.175 38.460 -0.230 0.000 1.259 288 Y HN 0.325 nan 8.280 nan 0.000 0.434 289 E N 3.870 123.841 120.200 -0.381 0.000 2.328 289 E HA -0.274 4.075 4.350 -0.001 0.000 0.233 289 E C 1.046 177.599 176.600 -0.080 0.000 1.219 289 E CA 1.066 57.308 56.400 -0.263 0.000 0.717 289 E CB -1.280 28.250 29.700 -0.283 0.000 1.210 289 E HN 1.275 nan 8.360 nan 0.000 0.381 290 G N -0.240 108.536 108.800 -0.040 0.000 2.155 290 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 290 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 290 G C 0.299 175.215 174.900 0.028 0.000 0.983 290 G CA 0.494 45.593 45.100 -0.002 0.000 0.676 290 G HN 0.457 nan 8.290 nan 0.000 0.528 291 I N 1.441 122.054 120.570 0.071 0.000 2.325 291 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 291 I C -0.220 176.017 176.117 0.200 0.000 1.019 291 I CA -0.909 60.436 61.300 0.076 0.000 1.302 291 I CB 0.899 38.907 38.000 0.013 0.000 1.401 291 I HN -0.087 nan 8.210 nan 0.000 0.485 292 D N 5.367 125.868 120.400 0.168 0.000 2.339 292 D HA 0.192 4.832 4.640 -0.001 0.000 0.245 292 D C -0.754 175.847 176.300 0.502 0.000 1.115 292 D CA 0.203 54.372 54.000 0.282 0.000 0.917 292 D CB 1.370 42.245 40.800 0.126 0.000 1.192 292 D HN 0.204 nan 8.370 nan 0.000 0.428 293 F N 2.840 123.029 119.950 0.398 0.000 2.434 293 F HA 0.247 4.773 4.527 -0.001 0.000 0.367 293 F C -1.575 174.468 175.800 0.405 0.000 1.093 293 F CA -0.920 57.323 58.000 0.405 0.000 1.085 293 F CB 0.122 39.323 39.000 0.334 0.000 1.322 293 F HN 0.086 nan 8.300 nan 0.000 0.452 294 Y N 3.538 123.757 120.300 -0.134 0.000 2.328 294 Y HA 0.629 5.179 4.550 -0.001 0.000 0.337 294 Y C 0.584 176.257 175.900 -0.378 0.000 0.966 294 Y CA -0.841 57.120 58.100 -0.231 0.000 1.136 294 Y CB 1.708 40.120 38.460 -0.080 0.000 1.170 294 Y HN 0.593 nan 8.280 nan 0.000 0.470 295 T N 0.939 115.285 114.554 -0.347 0.000 2.649 295 T HA 0.727 5.076 4.350 -0.001 0.000 0.305 295 T C -1.335 173.238 174.700 -0.212 0.000 1.409 295 T CA -0.229 61.688 62.100 -0.304 0.000 1.021 295 T CB 0.802 69.355 68.868 -0.526 0.000 1.726 295 T HN 0.640 nan 8.240 nan 0.000 0.475 296 S N 0.112 115.771 115.700 -0.067 0.000 2.625 296 S HA 0.827 5.296 4.470 -0.001 0.000 0.271 296 S C -1.605 173.121 174.600 0.209 0.000 1.161 296 S CA -0.797 57.417 58.200 0.024 0.000 0.820 296 S CB 1.461 64.672 63.200 0.017 0.000 1.137 296 S HN 1.042 nan 8.310 nan 0.000 0.470 297 I N 1.527 122.226 120.570 0.215 0.000 2.722 297 I HA 0.604 4.774 4.170 -0.001 0.000 0.295 297 I C -0.460 175.745 176.117 0.147 0.000 1.161 297 I CA -0.384 61.077 61.300 0.267 0.000 1.032 297 I CB 2.324 40.576 38.000 0.420 0.000 1.244 297 I HN 1.091 nan 8.210 nan 0.000 0.421 298 T N 2.678 117.305 114.554 0.122 0.000 2.902 298 T HA 0.355 4.705 4.350 -0.001 0.000 0.280 298 T C 1.012 175.778 174.700 0.110 0.000 0.992 298 T CA -0.509 61.643 62.100 0.088 0.000 1.015 298 T CB 1.719 70.627 68.868 0.068 0.000 1.044 298 T HN 0.820 nan 8.240 nan 0.000 0.520 299 R N 0.603 121.159 120.500 0.094 0.000 2.081 299 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 299 R C 2.473 178.872 176.300 0.164 0.000 1.131 299 R CA 1.531 57.716 56.100 0.142 0.000 0.960 299 R CB -1.038 29.316 30.300 0.091 0.000 0.856 299 R HN 0.829 nan 8.270 nan 0.000 0.436 300 A N 1.143 124.018 122.820 0.091 0.000 1.883 300 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 300 A C 2.183 179.782 177.584 0.025 0.000 1.186 300 A CA 1.776 53.844 52.037 0.053 0.000 0.624 300 A CB -0.585 18.433 19.000 0.031 0.000 0.822 300 A HN 0.359 nan 8.150 nan 0.000 0.444 301 R N -1.027 119.490 120.500 0.028 0.000 2.073 301 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 301 R C 1.820 178.074 176.300 -0.076 0.000 1.134 301 R CA 2.008 58.081 56.100 -0.044 0.000 0.952 301 R CB -0.964 29.319 30.300 -0.029 0.000 0.850 301 R HN 0.498 nan 8.270 nan 0.000 0.433 302 F N 1.528 121.415 119.950 -0.105 0.000 2.126 302 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 302 F C 1.651 177.374 175.800 -0.128 0.000 1.096 302 F CA 2.058 60.000 58.000 -0.098 0.000 1.255 302 F CB -0.216 38.785 39.000 0.001 0.000 0.997 302 F HN 0.174 nan 8.300 nan 0.000 0.479 303 E N -0.188 119.927 120.200 -0.141 0.000 2.072 303 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 303 E C 2.180 178.570 176.600 -0.350 0.000 0.985 303 E CA 1.316 57.592 56.400 -0.206 0.000 0.801 303 E CB -0.353 29.375 29.700 0.047 0.000 0.750 303 E HN 0.590 nan 8.360 nan 0.000 0.452 304 E N 0.933 120.988 120.200 -0.242 0.000 2.072 304 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 304 E C 2.105 178.515 176.600 -0.318 0.000 0.985 304 E CA 0.585 56.846 56.400 -0.232 0.000 0.801 304 E CB 0.024 29.632 29.700 -0.155 0.000 0.750 304 E HN 0.206 nan 8.360 nan 0.000 0.452 305 L N 0.394 121.388 121.223 -0.382 0.000 2.191 305 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 305 L C 1.104 177.697 176.870 -0.462 0.000 1.103 305 L CA 1.181 55.791 54.840 -0.384 0.000 0.769 305 L CB -0.179 41.643 42.059 -0.396 0.000 0.908 305 L HN 0.154 nan 8.230 nan 0.000 0.438 306 N N -1.469 116.783 118.700 -0.746 0.000 2.177 306 N HA 0.191 4.931 4.740 -0.001 0.000 0.218 306 N C 1.540 176.436 175.510 -1.024 0.000 1.182 306 N CA 0.455 52.893 53.050 -1.020 0.000 0.882 306 N CB 0.510 37.882 38.487 -1.859 0.000 1.052 306 N HN 0.107 nan 8.380 nan 0.000 0.519 307 A N 1.978 124.427 122.820 -0.617 0.000 1.896 307 A HA -0.319 4.001 4.320 -0.001 0.000 0.220 307 A C 1.914 179.374 177.584 -0.207 0.000 1.206 307 A CA 2.315 54.149 52.037 -0.337 0.000 0.647 307 A CB -0.630 18.252 19.000 -0.197 0.000 0.828 307 A HN 0.522 nan 8.150 nan 0.000 0.455 308 D N 0.258 120.548 120.400 -0.183 0.000 2.117 308 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 308 D C 1.950 178.218 176.300 -0.053 0.000 0.987 308 D CA 1.584 55.529 54.000 -0.092 0.000 0.829 308 D CB -0.818 39.935 40.800 -0.079 0.000 0.961 308 D HN 0.517 nan 8.370 nan 0.000 0.460 309 L N -0.819 120.351 121.223 -0.088 0.000 2.056 309 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 309 L C 2.775 179.744 176.870 0.165 0.000 1.078 309 L CA 0.813 55.683 54.840 0.049 0.000 0.749 309 L CB -0.499 41.646 42.059 0.144 0.000 0.901 309 L HN -0.101 nan 8.230 nan 0.000 0.433 310 F N 0.464 120.342 119.950 -0.119 0.000 2.075 310 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 310 F C 2.831 178.579 175.800 -0.087 0.000 1.113 310 F CA 1.270 59.176 58.000 -0.156 0.000 1.218 310 F CB -1.059 37.799 39.000 -0.236 0.000 0.984 310 F HN 0.002 nan 8.300 nan 0.000 0.472 311 R N 0.295 120.876 120.500 0.135 0.000 2.105 311 R HA -0.115 4.224 4.340 -0.001 0.000 0.239 311 R C 2.385 178.713 176.300 0.048 0.000 1.135 311 R CA 1.375 57.514 56.100 0.067 0.000 0.967 311 R CB -0.823 29.499 30.300 0.037 0.000 0.861 311 R HN 0.337 nan 8.270 nan 0.000 0.442 312 G N -0.654 108.174 108.800 0.047 0.000 2.498 312 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 312 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 312 G C 1.332 176.260 174.900 0.046 0.000 1.119 312 G CA 1.107 46.233 45.100 0.042 0.000 0.766 312 G HN 0.554 nan 8.290 nan 0.000 0.552 313 T N -0.655 113.899 114.554 0.000 0.000 3.007 313 T HA 0.067 4.416 4.350 -0.001 0.000 0.270 313 T C 2.238 177.059 174.700 0.200 0.000 1.107 313 T CA 0.588 62.642 62.100 -0.077 0.000 1.118 313 T CB -0.179 68.533 68.868 -0.260 0.000 0.889 313 T HN 0.238 nan 8.240 nan 0.000 0.506 314 L N 0.458 121.719 121.223 0.064 0.000 2.313 314 L HA 0.055 4.394 4.340 -0.001 0.000 0.214 314 L C 2.476 179.271 176.870 -0.125 0.000 1.119 314 L CA 0.739 55.504 54.840 -0.124 0.000 0.809 314 L CB -0.461 41.455 42.059 -0.239 0.000 0.933 314 L HN 0.162 nan 8.230 nan 0.000 0.449 315 D N 0.613 121.018 120.400 0.009 0.000 2.084 315 D HA -0.127 4.513 4.640 -0.001 0.000 0.194 315 D C -0.402 175.922 176.300 0.040 0.000 0.990 315 D CA 1.425 55.440 54.000 0.025 0.000 0.826 315 D CB -1.274 39.557 40.800 0.051 0.000 0.971 315 D HN 0.229 nan 8.370 nan 0.000 0.453 316 P HA -0.058 nan 4.420 nan 0.000 0.220 316 P C 1.709 179.021 177.300 0.021 0.000 1.148 316 P CA 0.508 63.640 63.100 0.053 0.000 0.803 316 P CB 0.217 31.950 31.700 0.054 0.000 0.782 317 V N 0.195 120.135 119.914 0.044 0.000 2.307 317 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 317 V C 2.239 178.339 176.094 0.010 0.000 1.045 317 V CA 1.834 64.151 62.300 0.030 0.000 1.024 317 V CB -1.086 30.688 31.823 -0.082 0.000 0.651 317 V HN 0.189 nan 8.190 nan 0.000 0.449 318 E N -0.011 120.157 120.200 -0.053 0.000 2.077 318 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 318 E C 2.274 178.918 176.600 0.074 0.000 0.989 318 E CA 1.406 57.852 56.400 0.076 0.000 0.800 318 E CB -0.158 29.595 29.700 0.087 0.000 0.746 318 E HN 0.518 nan 8.360 nan 0.000 0.452 319 K N 0.793 121.219 120.400 0.044 0.000 2.057 319 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 319 K C 2.157 178.782 176.600 0.042 0.000 1.049 319 K CA 1.151 57.460 56.287 0.038 0.000 0.931 319 K CB -0.099 32.414 32.500 0.021 0.000 0.714 319 K HN 0.075 nan 8.250 nan 0.000 0.440 320 A N 1.283 124.128 122.820 0.042 0.000 1.902 320 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 320 A C 2.121 179.753 177.584 0.081 0.000 1.181 320 A CA 1.378 53.445 52.037 0.050 0.000 0.623 320 A CB -0.656 18.373 19.000 0.047 0.000 0.818 320 A HN 0.322 nan 8.150 nan 0.000 0.443 321 L N -1.191 120.100 121.223 0.113 0.000 2.017 321 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 321 L C 2.805 179.730 176.870 0.092 0.000 1.073 321 L CA 1.886 56.804 54.840 0.130 0.000 0.745 321 L CB -0.453 41.710 42.059 0.173 0.000 0.894 321 L HN 0.483 nan 8.230 nan 0.000 0.432 322 R N 0.274 120.821 120.500 0.078 0.000 2.080 322 R HA -0.200 4.139 4.340 -0.001 0.000 0.236 322 R C 1.875 178.204 176.300 0.049 0.000 1.137 322 R CA 2.141 58.276 56.100 0.059 0.000 0.943 322 R CB -0.193 30.138 30.300 0.051 0.000 0.846 322 R HN 0.274 nan 8.270 nan 0.000 0.431 323 D N -0.036 120.392 120.400 0.046 0.000 2.218 323 D HA -0.110 4.530 4.640 -0.001 0.000 0.204 323 D C 1.353 177.679 176.300 0.043 0.000 0.976 323 D CA 1.458 55.481 54.000 0.039 0.000 0.853 323 D CB -0.071 40.749 40.800 0.033 0.000 0.939 323 D HN 0.442 nan 8.370 nan 0.000 0.481 324 A N 0.084 122.936 122.820 0.053 0.000 2.251 324 A HA 0.004 4.324 4.320 -0.001 0.000 0.209 324 A C 0.495 178.110 177.584 0.052 0.000 1.187 324 A CA 0.088 52.159 52.037 0.055 0.000 0.823 324 A CB 0.018 19.059 19.000 0.069 0.000 0.846 324 A HN -0.068 nan 8.150 nan 0.000 0.486 325 K N -1.097 119.333 120.400 0.050 0.000 3.150 325 K HA -0.156 4.163 4.320 -0.001 0.000 0.267 325 K C -0.792 175.839 176.600 0.050 0.000 1.028 325 K CA 0.784 57.097 56.287 0.045 0.000 0.753 325 K CB -2.364 30.157 32.500 0.035 0.000 1.288 325 K HN 0.566 nan 8.250 nan 0.000 0.473 326 L N -0.327 120.935 121.223 0.065 0.000 2.388 326 L HA 0.410 4.750 4.340 -0.001 0.000 0.264 326 L C 0.306 177.226 176.870 0.083 0.000 0.998 326 L CA -1.121 53.764 54.840 0.075 0.000 0.817 326 L CB 2.084 44.199 42.059 0.094 0.000 1.338 326 L HN 0.035 nan 8.230 nan 0.000 0.414 327 D N 0.228 120.672 120.400 0.073 0.000 2.340 327 D HA 0.212 4.852 4.640 -0.001 0.000 0.251 327 D C 0.824 177.184 176.300 0.100 0.000 1.080 327 D CA -0.383 53.652 54.000 0.059 0.000 0.971 327 D CB 1.367 42.184 40.800 0.030 0.000 1.137 327 D HN 0.382 nan 8.370 nan 0.000 0.475 328 K N -0.037 120.401 120.400 0.063 0.000 2.044 328 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 328 K C 1.976 178.716 176.600 0.232 0.000 1.049 328 K CA 1.700 58.076 56.287 0.149 0.000 0.927 328 K CB -0.302 32.102 32.500 -0.160 0.000 0.713 328 K HN 0.509 nan 8.250 nan 0.000 0.443 329 S N 1.203 116.965 115.700 0.103 0.000 2.465 329 S HA -0.199 4.271 4.470 -0.001 0.000 0.241 329 S C 1.707 176.356 174.600 0.082 0.000 1.000 329 S CA 1.071 59.319 58.200 0.080 0.000 0.964 329 S CB -0.263 62.956 63.200 0.032 0.000 0.763 329 S HN 0.340 nan 8.310 nan 0.000 0.512 330 Q N 0.034 119.894 119.800 0.100 0.000 2.403 330 Q HA 0.254 4.594 4.340 -0.001 0.000 0.203 330 Q C -0.329 175.735 176.000 0.106 0.000 0.932 330 Q CA 0.055 55.912 55.803 0.091 0.000 0.945 330 Q CB 0.092 28.878 28.738 0.080 0.000 1.045 330 Q HN 0.489 nan 8.270 nan 0.000 0.511 331 I N 0.868 121.513 120.570 0.125 0.000 2.337 331 I HA -0.014 4.155 4.170 -0.001 0.000 0.291 331 I C 1.059 177.197 176.117 0.034 0.000 1.046 331 I CA 0.377 61.728 61.300 0.084 0.000 1.324 331 I CB 0.638 38.675 38.000 0.061 0.000 1.409 331 I HN 0.152 nan 8.210 nan 0.000 0.494 332 H N 4.982 124.030 119.070 -0.037 0.000 2.403 332 H HA 0.036 4.592 4.556 -0.001 0.000 0.298 332 H C -0.412 174.863 175.328 -0.087 0.000 1.059 332 H CA 1.208 57.226 56.048 -0.050 0.000 1.363 332 H CB 0.561 30.301 29.762 -0.038 0.000 1.410 332 H HN 0.640 nan 8.280 nan 0.000 0.528 333 D N -0.949 119.461 120.400 0.017 0.000 2.756 333 D HA 0.349 4.989 4.640 -0.001 0.000 0.226 333 D C -1.157 175.044 176.300 -0.164 0.000 1.186 333 D CA -0.435 53.514 54.000 -0.084 0.000 0.845 333 D CB 2.576 43.364 40.800 -0.020 0.000 1.610 333 D HN 0.056 nan 8.370 nan 0.000 0.465 334 I N 1.584 122.010 120.570 -0.241 0.000 2.382 334 I HA 0.389 4.559 4.170 -0.001 0.000 0.286 334 I C -0.897 175.091 176.117 -0.214 0.000 1.002 334 I CA -0.958 60.186 61.300 -0.260 0.000 1.135 334 I CB 1.668 39.433 38.000 -0.392 0.000 1.288 334 I HN 0.042 nan 8.210 nan 0.000 0.448 335 V N 7.178 127.012 119.914 -0.134 0.000 2.417 335 V HA 0.389 4.509 4.120 -0.001 0.000 0.291 335 V C 0.154 176.250 176.094 0.003 0.000 1.024 335 V CA -0.617 61.593 62.300 -0.150 0.000 0.861 335 V CB 1.825 33.587 31.823 -0.101 0.000 0.985 335 V HN 0.491 nan 8.190 nan 0.000 0.436 336 L N 5.661 126.886 121.223 0.003 0.000 2.290 336 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 336 L C -0.497 176.462 176.870 0.149 0.000 1.078 336 L CA -0.243 54.664 54.840 0.112 0.000 0.815 336 L CB 1.444 43.539 42.059 0.059 0.000 1.162 336 L HN 0.380 nan 8.230 nan 0.000 0.435 337 V N 1.422 121.451 119.914 0.191 0.000 2.925 337 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 337 V C 0.082 176.268 176.094 0.154 0.000 1.104 337 V CA -0.523 61.865 62.300 0.146 0.000 0.954 337 V CB 1.874 33.765 31.823 0.114 0.000 1.022 337 V HN 0.979 nan 8.190 nan 0.000 0.427 338 G N 2.156 111.025 108.800 0.115 0.000 2.895 338 G HA2 0.201 4.160 3.960 -0.001 0.000 0.686 338 G HA3 0.201 4.160 3.960 -0.001 0.000 0.686 338 G C 0.707 175.672 174.900 0.108 0.000 1.108 338 G CA -0.052 45.117 45.100 0.115 0.000 0.761 338 G HN 1.522 nan 8.290 nan 0.000 0.611 339 G N 0.502 109.347 108.800 0.076 0.000 2.475 339 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.220 339 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.220 339 G C 2.046 177.004 174.900 0.098 0.000 1.125 339 G CA 2.008 47.138 45.100 0.050 0.000 0.755 339 G HN 1.411 nan 8.290 nan 0.000 0.565 340 S N 0.346 116.143 115.700 0.161 0.000 2.474 340 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 340 S C 2.494 177.194 174.600 0.167 0.000 0.997 340 S CA 1.568 59.908 58.200 0.234 0.000 0.949 340 S CB -0.324 63.098 63.200 0.370 0.000 0.766 340 S HN 0.728 nan 8.310 nan 0.000 0.517 341 T N -0.005 114.645 114.554 0.160 0.000 3.160 341 T HA 0.108 4.457 4.350 -0.001 0.000 0.257 341 T C 1.358 176.082 174.700 0.041 0.000 1.147 341 T CA 0.263 62.442 62.100 0.132 0.000 1.064 341 T CB -0.219 68.772 68.868 0.205 0.000 0.949 341 T HN 0.305 nan 8.240 nan 0.000 0.526 342 R N 0.342 120.865 120.500 0.038 0.000 2.276 342 R HA 0.315 4.654 4.340 -0.001 0.000 0.203 342 R C 0.369 176.657 176.300 -0.019 0.000 1.017 342 R CA 0.110 56.214 56.100 0.007 0.000 1.010 342 R CB -0.288 30.018 30.300 0.010 0.000 0.900 342 R HN 0.454 nan 8.270 nan 0.000 0.469 343 I N 2.720 123.270 120.570 -0.032 0.000 2.587 343 I HA -0.010 4.159 4.170 -0.001 0.000 0.284 343 I C -1.514 174.533 176.117 -0.115 0.000 1.134 343 I CA -1.548 59.708 61.300 -0.073 0.000 1.410 343 I CB 0.927 38.827 38.000 -0.167 0.000 1.392 343 I HN -0.184 nan 8.210 nan 0.000 0.545 344 P HA -0.222 nan 4.420 nan 0.000 0.216 344 P C 1.511 178.753 177.300 -0.097 0.000 1.153 344 P CA 1.164 64.226 63.100 -0.063 0.000 0.858 344 P CB 0.200 31.886 31.700 -0.024 0.000 0.789 345 K N -0.404 119.924 120.400 -0.119 0.000 2.097 345 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 345 K C 1.908 178.361 176.600 -0.246 0.000 1.049 345 K CA 1.263 57.467 56.287 -0.138 0.000 0.933 345 K CB -1.030 31.432 32.500 -0.063 0.000 0.717 345 K HN -0.024 nan 8.250 nan 0.000 0.442 346 I N 1.106 121.432 120.570 -0.407 0.000 2.202 346 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 346 I C 2.117 178.080 176.117 -0.257 0.000 1.091 346 I CA 1.471 62.545 61.300 -0.375 0.000 1.368 346 I CB -1.049 36.727 38.000 -0.374 0.000 1.058 346 I HN 0.365 nan 8.210 nan 0.000 0.410 347 Q N 0.348 120.026 119.800 -0.202 0.000 2.124 347 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 347 Q C 2.247 178.175 176.000 -0.120 0.000 0.977 347 Q CA 1.504 57.208 55.803 -0.164 0.000 0.850 347 Q CB -0.136 28.535 28.738 -0.111 0.000 0.901 347 Q HN 0.439 nan 8.270 nan 0.000 0.429 348 K N 1.016 121.358 120.400 -0.096 0.000 2.026 348 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 348 K C 2.043 178.622 176.600 -0.035 0.000 1.048 348 K CA 0.891 57.147 56.287 -0.052 0.000 0.929 348 K CB -0.072 32.405 32.500 -0.038 0.000 0.713 348 K HN 0.120 nan 8.250 nan 0.000 0.439 349 L N 0.893 122.083 121.223 -0.055 0.000 2.012 349 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 349 L C 2.541 179.420 176.870 0.015 0.000 1.073 349 L CA 0.826 55.656 54.840 -0.017 0.000 0.748 349 L CB -0.470 41.566 42.059 -0.038 0.000 0.891 349 L HN 0.273 nan 8.230 nan 0.000 0.431 350 L N -0.408 120.768 121.223 -0.078 0.000 2.027 350 L HA -0.244 4.096 4.340 -0.001 0.000 0.206 350 L C 2.554 179.535 176.870 0.185 0.000 1.074 350 L CA 1.769 56.591 54.840 -0.029 0.000 0.745 350 L CB -0.591 41.245 42.059 -0.372 0.000 0.898 350 L HN 0.268 nan 8.230 nan 0.000 0.433 351 Q N -0.970 118.872 119.800 0.070 0.000 2.084 351 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 351 Q C 1.760 177.833 176.000 0.121 0.000 0.978 351 Q CA 1.951 57.812 55.803 0.098 0.000 0.844 351 Q CB -0.008 28.738 28.738 0.014 0.000 0.898 351 Q HN 0.521 nan 8.270 nan 0.000 0.426 352 D N -0.247 120.203 120.400 0.083 0.000 2.117 352 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 352 D C 1.455 177.791 176.300 0.060 0.000 0.987 352 D CA 0.853 54.887 54.000 0.057 0.000 0.829 352 D CB -0.349 40.477 40.800 0.044 0.000 0.961 352 D HN 0.266 nan 8.370 nan 0.000 0.460 353 F N 0.235 120.161 119.950 -0.041 0.000 2.126 353 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 353 F C 1.453 177.109 175.800 -0.239 0.000 1.096 353 F CA 1.113 59.026 58.000 -0.145 0.000 1.255 353 F CB -0.223 38.668 39.000 -0.183 0.000 0.997 353 F HN -0.157 nan 8.300 nan 0.000 0.479 354 F N 1.636 121.607 119.950 0.036 0.000 2.676 354 F HA 0.177 4.703 4.527 -0.001 0.000 0.300 354 F C 0.593 176.342 175.800 -0.084 0.000 1.160 354 F CA -0.145 57.826 58.000 -0.048 0.000 1.401 354 F CB -1.031 37.997 39.000 0.048 0.000 1.037 354 F HN -0.026 nan 8.300 nan 0.000 0.522 355 N N 0.827 119.523 118.700 -0.007 0.000 2.727 355 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 355 N C 1.311 176.829 175.510 0.014 0.000 1.048 355 N CA 1.074 54.112 53.050 -0.020 0.000 0.714 355 N CB -1.392 37.062 38.487 -0.054 0.000 0.959 355 N HN 0.641 nan 8.380 nan 0.000 0.544 356 G N -0.928 107.892 108.800 0.034 0.000 2.176 356 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.253 356 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.253 356 G C 0.076 174.983 174.900 0.011 0.000 0.979 356 G CA 0.664 45.774 45.100 0.017 0.000 0.641 356 G HN 0.689 nan 8.290 nan 0.000 0.530 357 K N 1.155 121.575 120.400 0.034 0.000 2.489 357 K HA 0.224 4.543 4.320 -0.001 0.000 0.278 357 K C 0.409 176.980 176.600 -0.049 0.000 1.000 357 K CA -0.034 56.244 56.287 -0.014 0.000 1.012 357 K CB 0.309 32.798 32.500 -0.018 0.000 0.903 357 K HN 0.197 nan 8.250 nan 0.000 0.485 358 E N 3.298 123.453 120.200 -0.074 0.000 2.390 358 E HA 0.088 4.438 4.350 -0.001 0.000 0.261 358 E C -0.184 176.342 176.600 -0.123 0.000 1.076 358 E CA -0.084 56.266 56.400 -0.083 0.000 0.905 358 E CB 0.638 30.294 29.700 -0.072 0.000 0.984 358 E HN 0.437 nan 8.360 nan 0.000 0.427 359 L N 2.051 123.203 121.223 -0.118 0.000 2.322 359 L HA 0.328 4.667 4.340 -0.001 0.000 0.279 359 L C 0.670 177.438 176.870 -0.169 0.000 1.036 359 L CA -0.564 54.184 54.840 -0.154 0.000 0.807 359 L CB 0.845 42.825 42.059 -0.131 0.000 1.226 359 L HN 0.191 nan 8.230 nan 0.000 0.433 360 N N 3.390 121.930 118.700 -0.266 0.000 2.415 360 N HA 0.100 4.840 4.740 -0.001 0.000 0.250 360 N C -0.038 175.316 175.510 -0.260 0.000 1.127 360 N CA -0.061 52.733 53.050 -0.425 0.000 0.945 360 N CB 0.718 38.637 38.487 -0.947 0.000 1.196 360 N HN 0.620 nan 8.380 nan 0.000 0.499 361 K N -0.570 119.803 120.400 -0.044 0.000 2.665 361 K HA 0.107 4.426 4.320 -0.001 0.000 0.194 361 K C 0.695 177.363 176.600 0.113 0.000 1.135 361 K CA -0.297 56.026 56.287 0.060 0.000 1.089 361 K CB 0.110 32.611 32.500 0.001 0.000 0.817 361 K HN 0.220 nan 8.250 nan 0.000 0.506 362 S N 0.678 116.487 115.700 0.182 0.000 2.428 362 S HA 0.072 4.541 4.470 -0.001 0.000 0.230 362 S C 0.962 175.588 174.600 0.045 0.000 1.014 362 S CA 0.096 58.361 58.200 0.108 0.000 0.957 362 S CB -0.534 62.736 63.200 0.118 0.000 0.784 362 S HN 0.317 nan 8.310 nan 0.000 0.499 363 I N 2.954 123.540 120.570 0.026 0.000 2.342 363 I HA 0.201 4.371 4.170 -0.001 0.000 0.291 363 I C -0.356 175.755 176.117 -0.010 0.000 1.010 363 I CA -0.747 60.477 61.300 -0.126 0.000 1.308 363 I CB 0.499 38.196 38.000 -0.504 0.000 1.400 363 I HN 0.002 nan 8.210 nan 0.000 0.488 364 N N 8.578 127.277 118.700 -0.002 0.000 2.315 364 N HA -0.059 4.680 4.740 -0.001 0.000 0.270 364 N C -1.639 173.887 175.510 0.026 0.000 1.329 364 N CA -0.818 52.240 53.050 0.014 0.000 0.860 364 N CB 0.492 38.983 38.487 0.007 0.000 1.095 364 N HN 0.346 nan 8.380 nan 0.000 0.487 365 P HA -0.173 nan 4.420 nan 0.000 0.217 365 P C 0.545 177.878 177.300 0.056 0.000 1.151 365 P CA 1.281 64.423 63.100 0.070 0.000 0.849 365 P CB 0.157 31.905 31.700 0.081 0.000 0.787 366 D N -1.049 119.369 120.400 0.030 0.000 2.363 366 D HA -0.101 4.539 4.640 -0.001 0.000 0.226 366 D C 1.049 177.361 176.300 0.019 0.000 1.020 366 D CA 0.697 54.706 54.000 0.016 0.000 0.892 366 D CB -0.571 40.207 40.800 -0.037 0.000 0.900 366 D HN 0.304 nan 8.370 nan 0.000 0.531 367 E N -0.510 119.708 120.200 0.030 0.000 2.541 367 E HA 0.291 4.641 4.350 -0.001 0.000 0.219 367 E C 1.797 178.443 176.600 0.077 0.000 0.922 367 E CA 0.225 56.654 56.400 0.049 0.000 1.095 367 E CB 0.583 30.316 29.700 0.055 0.000 1.112 367 E HN 0.221 nan 8.360 nan 0.000 0.516 368 A N 1.220 124.065 122.820 0.041 0.000 1.908 368 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 368 A C 2.374 179.988 177.584 0.050 0.000 1.181 368 A CA 1.377 53.418 52.037 0.006 0.000 0.627 368 A CB -0.671 18.352 19.000 0.038 0.000 0.818 368 A HN 0.109 nan 8.150 nan 0.000 0.445 369 V N -0.325 119.617 119.914 0.046 0.000 2.295 369 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 369 V C 3.054 179.171 176.094 0.038 0.000 1.049 369 V CA 1.971 64.286 62.300 0.026 0.000 1.024 369 V CB -1.240 30.583 31.823 0.000 0.000 0.648 369 V HN 0.626 nan 8.190 nan 0.000 0.447 370 A N -1.152 121.698 122.820 0.051 0.000 1.933 370 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 370 A C 2.154 179.786 177.584 0.080 0.000 1.175 370 A CA 1.918 53.981 52.037 0.044 0.000 0.628 370 A CB -0.742 18.277 19.000 0.031 0.000 0.814 370 A HN 0.607 nan 8.150 nan 0.000 0.444 371 Y N 0.800 121.081 120.300 -0.031 0.000 2.097 371 Y HA -0.110 4.440 4.550 -0.001 0.000 0.282 371 Y C 2.528 178.412 175.900 -0.026 0.000 1.152 371 Y CA 1.551 59.633 58.100 -0.029 0.000 1.136 371 Y CB -0.860 37.563 38.460 -0.063 0.000 0.975 371 Y HN 0.232 nan 8.280 nan 0.000 0.498 372 G N -0.649 108.296 108.800 0.242 0.000 2.408 372 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 372 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 372 G C 1.822 176.739 174.900 0.029 0.000 1.150 372 G CA 0.913 46.086 45.100 0.123 0.000 0.776 372 G HN 0.598 nan 8.290 nan 0.000 0.542 373 A N 1.129 123.956 122.820 0.012 0.000 1.933 373 A HA 0.296 4.615 4.320 -0.001 0.000 0.218 373 A C 2.787 180.354 177.584 -0.027 0.000 1.175 373 A CA 2.116 54.139 52.037 -0.024 0.000 0.628 373 A CB -0.672 18.314 19.000 -0.024 0.000 0.814 373 A HN 0.721 nan 8.150 nan 0.000 0.444 374 A N -0.514 122.299 122.820 -0.013 0.000 1.902 374 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 374 A C 2.222 179.778 177.584 -0.047 0.000 1.181 374 A CA 1.732 53.760 52.037 -0.014 0.000 0.623 374 A CB -0.886 18.101 19.000 -0.022 0.000 0.818 374 A HN 0.368 nan 8.150 nan 0.000 0.443 375 V N -0.235 119.626 119.914 -0.088 0.000 2.295 375 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 375 V C 2.753 178.690 176.094 -0.261 0.000 1.049 375 V CA 2.370 64.497 62.300 -0.289 0.000 1.024 375 V CB -0.776 30.947 31.823 -0.167 0.000 0.648 375 V HN 0.661 nan 8.190 nan 0.000 0.447 376 Q N 0.406 120.124 119.800 -0.135 0.000 2.084 376 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 376 Q C 2.151 178.094 176.000 -0.096 0.000 0.978 376 Q CA 2.107 57.846 55.803 -0.107 0.000 0.844 376 Q CB -0.700 27.990 28.738 -0.079 0.000 0.898 376 Q HN 0.603 nan 8.270 nan 0.000 0.426 377 A N 0.154 122.927 122.820 -0.078 0.000 1.908 377 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 377 A C 2.264 179.814 177.584 -0.057 0.000 1.181 377 A CA 1.990 53.996 52.037 -0.052 0.000 0.627 377 A CB -1.146 17.837 19.000 -0.029 0.000 0.818 377 A HN 0.498 nan 8.150 nan 0.000 0.445 378 A N -0.002 122.763 122.820 -0.093 0.000 1.877 378 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 378 A C 2.125 179.645 177.584 -0.106 0.000 1.186 378 A CA 1.520 53.503 52.037 -0.090 0.000 0.620 378 A CB -0.643 18.242 19.000 -0.191 0.000 0.822 378 A HN 0.493 nan 8.150 nan 0.000 0.443 379 I N -0.179 120.298 120.570 -0.156 0.000 2.208 379 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 379 I C 2.007 178.087 176.117 -0.061 0.000 1.097 379 I CA 1.253 62.487 61.300 -0.110 0.000 1.363 379 I CB -0.293 37.640 38.000 -0.111 0.000 1.051 379 I HN 0.274 nan 8.210 nan 0.000 0.413 380 L N -0.388 120.802 121.223 -0.054 0.000 2.552 380 L HA 0.003 4.342 4.340 -0.001 0.000 0.227 380 L C 1.235 178.091 176.870 -0.025 0.000 1.146 380 L CA 0.033 54.853 54.840 -0.034 0.000 0.858 380 L CB -0.444 41.596 42.059 -0.032 0.000 0.969 380 L HN 0.114 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.685 115.700 -0.025 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 381 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517