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 1th3_1_C DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.032 0.000 1.280 3 N CA 0.000 53.073 53.050 0.039 0.000 0.885 3 N CB 0.000 38.521 38.487 0.057 0.000 1.341 4 R N -0.752 119.771 120.500 0.037 0.000 2.795 4 R HA 0.510 4.850 4.340 -0.000 0.000 0.268 4 R C -1.326 175.001 176.300 0.045 0.000 1.041 4 R CA -1.172 54.946 56.100 0.030 0.000 0.927 4 R CB 0.553 30.861 30.300 0.013 0.000 1.235 4 R HN 0.639 nan 8.270 nan 0.000 0.463 5 D N 0.623 121.050 120.400 0.044 0.000 2.406 5 D HA -0.052 4.588 4.640 -0.000 0.000 0.234 5 D C -1.626 174.731 176.300 0.095 0.000 1.196 5 D CA -0.896 53.144 54.000 0.067 0.000 0.881 5 D CB 0.323 41.159 40.800 0.060 0.000 1.205 5 D HN 0.172 nan 8.370 nan 0.000 0.453 6 P HA -0.138 nan 4.420 nan 0.000 0.216 6 P C 1.325 178.783 177.300 0.264 0.000 1.150 6 P CA 2.371 65.617 63.100 0.243 0.000 0.837 6 P CB -0.035 31.819 31.700 0.257 0.000 0.786 7 A N -0.619 122.349 122.820 0.246 0.000 1.877 7 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 7 A C 2.387 179.930 177.584 -0.069 0.000 1.186 7 A CA 2.167 54.220 52.037 0.027 0.000 0.620 7 A CB -1.566 17.395 19.000 -0.065 0.000 0.822 7 A HN 0.115 nan 8.150 nan 0.000 0.443 8 S N -0.376 115.304 115.700 -0.034 0.000 2.383 8 S HA -0.160 4.309 4.470 -0.000 0.000 0.229 8 S C 1.254 175.800 174.600 -0.089 0.000 1.030 8 S CA 1.563 59.727 58.200 -0.059 0.000 1.002 8 S CB -0.370 62.811 63.200 -0.032 0.000 0.829 8 S HN 0.651 nan 8.310 nan 0.000 0.467 9 D N 0.764 121.088 120.400 -0.126 0.000 2.413 9 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 9 D C 1.652 177.737 176.300 -0.358 0.000 1.171 9 D CA -0.098 53.721 54.000 -0.301 0.000 0.839 9 D CB -0.039 40.607 40.800 -0.257 0.000 0.950 9 D HN 0.139 nan 8.370 nan 0.000 0.499 10 Q N 0.013 119.736 119.800 -0.129 0.000 2.002 10 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 10 Q C 1.687 177.723 176.000 0.059 0.000 0.988 10 Q CA 1.429 57.229 55.803 -0.006 0.000 0.843 10 Q CB -0.025 28.685 28.738 -0.046 0.000 0.908 10 Q HN 0.428 nan 8.270 nan 0.000 0.420 11 M N 0.141 119.747 119.600 0.009 0.000 2.132 11 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 11 M C 2.354 178.744 176.300 0.150 0.000 1.065 11 M CA 1.455 56.799 55.300 0.073 0.000 1.122 11 M CB -0.386 32.206 32.600 -0.013 0.000 1.365 11 M HN 0.102 nan 8.290 nan 0.000 0.411 12 K N 0.267 120.686 120.400 0.031 0.000 2.052 12 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 12 K C 1.598 178.294 176.600 0.161 0.000 1.053 12 K CA 2.092 58.404 56.287 0.041 0.000 0.934 12 K CB -0.223 32.230 32.500 -0.080 0.000 0.717 12 K HN 0.520 nan 8.250 nan 0.000 0.450 13 H N -2.264 116.892 119.070 0.144 0.000 2.363 13 H HA -0.130 4.426 4.556 -0.001 0.000 0.301 13 H C 1.795 177.210 175.328 0.144 0.000 1.074 13 H CA 0.934 57.057 56.048 0.125 0.000 1.354 13 H CB -0.170 29.668 29.762 0.126 0.000 1.397 13 H HN 0.428 nan 8.280 nan 0.000 0.516 14 W N 2.914 124.307 121.300 0.155 0.000 2.321 14 W HA -0.235 4.425 4.660 -0.001 0.000 0.306 14 W C 2.487 179.046 176.519 0.067 0.000 1.217 14 W CA 1.981 59.382 57.345 0.094 0.000 1.257 14 W CB 0.067 29.565 29.460 0.063 0.000 1.145 14 W HN 0.021 nan 8.180 nan 0.000 0.509 15 K N 0.349 120.950 120.400 0.334 0.000 1.991 15 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 15 K C 1.925 178.525 176.600 -0.000 0.000 1.045 15 K CA 1.893 58.279 56.287 0.165 0.000 0.937 15 K CB -0.542 32.103 32.500 0.241 0.000 0.720 15 K HN 0.126 nan 8.250 nan 0.000 0.438 16 E N 0.717 120.956 120.200 0.065 0.000 2.108 16 E HA -0.303 4.046 4.350 -0.000 0.000 0.203 16 E C 2.172 178.749 176.600 -0.038 0.000 1.022 16 E CA 2.266 58.685 56.400 0.032 0.000 0.823 16 E CB -0.123 29.628 29.700 0.085 0.000 0.744 16 E HN 0.572 nan 8.360 nan 0.000 0.456 17 Q N 0.052 119.807 119.800 -0.074 0.000 2.230 17 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 17 Q C 2.073 177.949 176.000 -0.206 0.000 0.963 17 Q CA 0.623 56.349 55.803 -0.127 0.000 0.866 17 Q CB -0.049 28.613 28.738 -0.127 0.000 0.931 17 Q HN 0.007 nan 8.270 nan 0.000 0.452 18 R N 1.016 121.322 120.500 -0.324 0.000 2.276 18 R HA 0.173 4.513 4.340 -0.000 0.000 0.203 18 R C 0.568 176.739 176.300 -0.214 0.000 1.017 18 R CA 0.632 56.491 56.100 -0.401 0.000 1.010 18 R CB -0.259 29.581 30.300 -0.767 0.000 0.900 18 R HN 0.363 nan 8.270 nan 0.000 0.469 19 A N 0.209 122.948 122.820 -0.135 0.000 2.454 19 A HA 0.242 4.561 4.320 -0.000 0.000 0.256 19 A C 1.106 178.649 177.584 -0.068 0.000 1.132 19 A CA 0.789 52.782 52.037 -0.074 0.000 0.810 19 A CB -0.236 18.738 19.000 -0.044 0.000 1.083 19 A HN 0.507 nan 8.150 nan 0.000 0.516 20 A N -1.535 121.259 122.820 -0.043 0.000 2.816 20 A HA -0.183 4.137 4.320 -0.000 0.000 0.270 20 A C 0.289 177.849 177.584 -0.041 0.000 1.413 20 A CA 1.970 53.985 52.037 -0.037 0.000 0.866 20 A CB -2.293 16.684 19.000 -0.039 0.000 1.032 20 A HN 0.923 nan 8.150 nan 0.000 0.642 21 Q N -1.092 118.680 119.800 -0.046 0.000 2.359 21 Q HA 0.464 4.803 4.340 -0.000 0.000 0.274 21 Q C -0.516 175.468 176.000 -0.026 0.000 1.074 21 Q CA -1.004 54.773 55.803 -0.044 0.000 0.810 21 Q CB 1.777 30.473 28.738 -0.071 0.000 1.342 21 Q HN 0.294 nan 8.270 nan 0.000 0.427 22 K N 3.096 123.488 120.400 -0.014 0.000 2.205 22 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 22 K C -2.242 174.364 176.600 0.011 0.000 1.027 22 K CA -1.550 54.737 56.287 0.000 0.000 0.932 22 K CB 0.712 33.213 32.500 0.001 0.000 1.032 22 K HN 0.444 nan 8.250 nan 0.000 0.466 23 P HA 0.037 nan 4.420 nan 0.000 0.268 23 P C -0.494 176.833 177.300 0.046 0.000 1.205 23 P CA -0.036 63.097 63.100 0.054 0.000 0.771 23 P CB 0.561 32.303 31.700 0.069 0.000 0.858 24 D N 0.749 121.185 120.400 0.059 0.000 2.378 24 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 24 D C 0.180 176.500 176.300 0.034 0.000 1.180 24 D CA 0.064 54.090 54.000 0.044 0.000 0.895 24 D CB 0.802 41.634 40.800 0.054 0.000 1.192 24 D HN 0.077 nan 8.370 nan 0.000 0.438 25 V N 2.418 122.346 119.914 0.022 0.000 2.488 25 V HA -0.025 4.094 4.120 -0.000 0.000 0.277 25 V C 0.540 176.641 176.094 0.012 0.000 1.046 25 V CA -0.709 61.600 62.300 0.015 0.000 0.986 25 V CB 1.037 32.866 31.823 0.010 0.000 0.989 25 V HN 0.312 nan 8.190 nan 0.000 0.475 26 L N 6.988 128.216 121.223 0.009 0.000 2.513 26 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 26 L C 0.540 177.407 176.870 -0.004 0.000 1.187 26 L CA 0.890 55.731 54.840 0.001 0.000 0.895 26 L CB 0.400 42.458 42.059 -0.002 0.000 1.147 26 L HN 1.022 nan 8.230 nan 0.000 0.483 27 T N 0.744 115.292 114.554 -0.010 0.000 2.831 27 T HA 0.756 5.105 4.350 -0.000 0.000 0.287 27 T C 0.149 174.837 174.700 -0.021 0.000 1.070 27 T CA -0.147 61.946 62.100 -0.011 0.000 1.010 27 T CB 1.208 70.070 68.868 -0.010 0.000 1.264 27 T HN 0.754 nan 8.240 nan 0.000 0.532 28 T N -2.108 112.436 114.554 -0.018 0.000 2.862 28 T HA 0.522 4.871 4.350 -0.000 0.000 0.276 28 T C 1.793 176.475 174.700 -0.029 0.000 0.974 28 T CA -0.170 61.916 62.100 -0.023 0.000 0.966 28 T CB 0.380 69.241 68.868 -0.011 0.000 1.072 28 T HN 0.976 nan 8.240 nan 0.000 0.538 29 G N -0.509 108.271 108.800 -0.033 0.000 2.479 29 G HA2 0.051 4.011 3.960 -0.000 0.000 0.220 29 G HA3 0.051 4.011 3.960 -0.000 0.000 0.220 29 G C 1.247 176.139 174.900 -0.013 0.000 1.115 29 G CA 0.409 45.491 45.100 -0.031 0.000 0.757 29 G HN 1.046 nan 8.290 nan 0.000 0.560 30 G N -1.123 107.672 108.800 -0.008 0.000 3.088 30 G HA2 0.398 4.357 3.960 -0.000 0.000 0.217 30 G HA3 0.398 4.357 3.960 -0.000 0.000 0.217 30 G C 1.195 176.092 174.900 -0.004 0.000 1.159 30 G CA 0.488 45.586 45.100 -0.003 0.000 0.760 30 G HN 1.317 nan 8.290 nan 0.000 0.550 31 G N -0.051 108.745 108.800 -0.008 0.000 2.175 31 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 31 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 31 G C 0.180 175.078 174.900 -0.004 0.000 0.982 31 G CA -0.036 45.060 45.100 -0.006 0.000 0.641 31 G HN 0.611 nan 8.290 nan 0.000 0.527 32 N N 3.111 121.810 118.700 -0.003 0.000 2.475 32 N HA 0.443 5.183 4.740 -0.000 0.000 0.267 32 N C -2.354 173.156 175.510 -0.001 0.000 1.169 32 N CA -0.953 52.097 53.050 -0.000 0.000 0.947 32 N CB 1.154 39.642 38.487 0.002 0.000 1.061 32 N HN 0.196 nan 8.380 nan 0.000 0.466 33 P HA -0.040 nan 4.420 nan 0.000 0.268 33 P C -0.377 176.924 177.300 0.002 0.000 1.205 33 P CA -0.214 62.887 63.100 0.001 0.000 0.771 33 P CB 0.870 32.572 31.700 0.003 0.000 0.858 34 V N 1.545 121.461 119.914 0.002 0.000 2.481 34 V HA 0.595 4.714 4.120 -0.000 0.000 0.286 34 V C 1.332 177.429 176.094 0.005 0.000 1.042 34 V CA 0.409 62.712 62.300 0.005 0.000 0.928 34 V CB 0.904 32.730 31.823 0.004 0.000 0.986 34 V HN 0.666 nan 8.190 nan 0.000 0.462 35 G N 3.626 112.430 108.800 0.007 0.000 2.394 35 G HA2 0.030 3.989 3.960 -0.000 0.000 0.215 35 G HA3 0.030 3.989 3.960 -0.000 0.000 0.215 35 G C 0.263 175.166 174.900 0.005 0.000 1.165 35 G CA 1.019 46.123 45.100 0.005 0.000 0.784 35 G HN 0.952 nan 8.290 nan 0.000 0.535 36 D N -1.627 118.777 120.400 0.006 0.000 2.861 36 D HA 0.188 4.828 4.640 -0.000 0.000 0.216 36 D C -0.373 175.933 176.300 0.009 0.000 1.323 36 D CA -0.592 53.411 54.000 0.005 0.000 0.917 36 D CB 1.330 42.131 40.800 0.002 0.000 1.582 36 D HN -0.043 nan 8.370 nan 0.000 0.576 37 K N 3.632 124.036 120.400 0.007 0.000 2.498 37 K HA 0.286 4.605 4.320 -0.000 0.000 0.207 37 K C 0.549 177.153 176.600 0.008 0.000 1.033 37 K CA -0.076 56.218 56.287 0.011 0.000 1.138 37 K CB 0.342 32.843 32.500 0.002 0.000 0.860 37 K HN 0.475 nan 8.250 nan 0.000 0.490 38 L N -0.237 120.988 121.223 0.003 0.000 2.781 38 L HA 0.229 4.568 4.340 -0.000 0.000 0.245 38 L C -0.204 176.660 176.870 -0.009 0.000 1.118 38 L CA -0.047 54.791 54.840 -0.004 0.000 0.918 38 L CB 0.454 42.508 42.059 -0.008 0.000 1.246 38 L HN 0.024 nan 8.230 nan 0.000 0.526 39 N N 0.114 118.810 118.700 -0.008 0.000 2.461 39 N HA 0.275 5.015 4.740 -0.000 0.000 0.284 39 N C -0.704 174.792 175.510 -0.023 0.000 1.049 39 N CA -0.151 52.887 53.050 -0.020 0.000 0.889 39 N CB 2.079 40.555 38.487 -0.019 0.000 1.365 39 N HN -0.137 nan 8.380 nan 0.000 0.499 40 S N 1.042 116.712 115.700 -0.050 0.000 2.598 40 S HA 0.105 4.574 4.470 -0.000 0.000 0.256 40 S C 0.293 174.856 174.600 -0.061 0.000 1.350 40 S CA -0.288 57.866 58.200 -0.076 0.000 0.984 40 S CB 0.507 63.591 63.200 -0.193 0.000 0.930 40 S HN 0.401 nan 8.310 nan 0.000 0.577 41 L N 2.530 123.718 121.223 -0.059 0.000 2.257 41 L HA 0.526 4.865 4.340 -0.000 0.000 0.290 41 L C 0.223 177.059 176.870 -0.056 0.000 1.044 41 L CA 0.368 55.185 54.840 -0.039 0.000 0.810 41 L CB 0.288 42.340 42.059 -0.013 0.000 1.193 41 L HN 0.888 nan 8.230 nan 0.000 0.425 42 T N 1.474 115.999 114.554 -0.048 0.000 2.883 42 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 42 T C -0.748 173.933 174.700 -0.033 0.000 1.117 42 T CA -0.752 61.319 62.100 -0.048 0.000 1.006 42 T CB 1.425 70.259 68.868 -0.058 0.000 1.191 42 T HN 0.407 nan 8.240 nan 0.000 0.508 43 V N 2.231 122.127 119.914 -0.029 0.000 2.372 43 V HA 0.634 4.753 4.120 -0.000 0.000 0.261 43 V C 0.667 176.748 176.094 -0.022 0.000 1.055 43 V CA 1.338 63.625 62.300 -0.022 0.000 0.930 43 V CB -0.573 31.239 31.823 -0.019 0.000 1.031 43 V HN 1.927 nan 8.190 nan 0.000 0.479 44 G N 7.024 115.812 108.800 -0.020 0.000 2.722 44 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 44 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 44 G C -1.773 173.114 174.900 -0.023 0.000 1.282 44 G CA -0.310 44.779 45.100 -0.019 0.000 0.817 44 G HN 0.614 nan 8.290 nan 0.000 0.605 45 P HA -0.077 nan 4.420 nan 0.000 0.217 45 P C 1.478 178.762 177.300 -0.026 0.000 1.148 45 P CA 1.279 64.366 63.100 -0.023 0.000 0.828 45 P CB 0.114 31.802 31.700 -0.019 0.000 0.783 46 R N -0.967 119.518 120.500 -0.025 0.000 2.652 46 R HA 0.381 4.721 4.340 -0.000 0.000 0.372 46 R C 0.654 176.936 176.300 -0.029 0.000 1.104 46 R CA -0.216 55.868 56.100 -0.027 0.000 1.072 46 R CB -0.133 30.154 30.300 -0.022 0.000 1.367 46 R HN 0.075 nan 8.270 nan 0.000 0.577 47 G N 0.408 109.189 108.800 -0.032 0.000 2.502 47 G HA2 0.477 4.437 3.960 -0.000 0.000 0.305 47 G HA3 0.477 4.437 3.960 -0.000 0.000 0.305 47 G C -2.415 172.460 174.900 -0.043 0.000 1.190 47 G CA -1.317 43.764 45.100 -0.033 0.000 0.933 47 G HN -0.022 nan 8.290 nan 0.000 0.503 48 P HA 0.220 nan 4.420 nan 0.000 0.272 48 P C -0.322 176.940 177.300 -0.063 0.000 1.230 48 P CA -0.693 62.377 63.100 -0.050 0.000 0.788 48 P CB 0.703 32.380 31.700 -0.038 0.000 0.949 49 L N 2.083 123.254 121.223 -0.087 0.000 2.380 49 L HA 0.207 4.546 4.340 -0.000 0.000 0.273 49 L C -0.701 176.124 176.870 -0.076 0.000 1.138 49 L CA 0.188 54.958 54.840 -0.117 0.000 0.832 49 L CB -0.333 41.607 42.059 -0.198 0.000 1.124 49 L HN 0.189 nan 8.230 nan 0.000 0.454 50 L N 5.622 126.809 121.223 -0.060 0.000 2.295 50 L HA 0.272 4.612 4.340 -0.000 0.000 0.285 50 L C 1.209 178.081 176.870 0.002 0.000 1.035 50 L CA -0.780 54.046 54.840 -0.024 0.000 0.806 50 L CB 1.590 43.640 42.059 -0.015 0.000 1.214 50 L HN 0.488 nan 8.230 nan 0.000 0.426 51 V N 2.185 122.110 119.914 0.019 0.000 2.439 51 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 51 V C 2.303 178.428 176.094 0.053 0.000 1.074 51 V CA 1.818 64.147 62.300 0.048 0.000 1.076 51 V CB -0.611 31.234 31.823 0.037 0.000 0.664 51 V HN 0.892 nan 8.190 nan 0.000 0.461 52 Q N -0.389 119.430 119.800 0.032 0.000 2.118 52 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 52 Q C 1.277 177.305 176.000 0.046 0.000 0.998 52 Q CA 1.679 57.500 55.803 0.030 0.000 0.872 52 Q CB -0.268 28.480 28.738 0.016 0.000 0.925 52 Q HN 0.560 nan 8.270 nan 0.000 0.414 53 D N 0.388 120.821 120.400 0.056 0.000 2.483 53 D HA -0.055 4.584 4.640 -0.000 0.000 0.261 53 D C 0.918 177.304 176.300 0.143 0.000 1.318 53 D CA 0.014 54.068 54.000 0.090 0.000 1.201 53 D CB 0.524 41.374 40.800 0.085 0.000 1.127 53 D HN 0.160 nan 8.370 nan 0.000 0.519 54 V N 1.407 121.375 119.914 0.090 0.000 3.041 54 V HA -0.091 4.029 4.120 -0.000 0.000 0.260 54 V C 2.071 178.198 176.094 0.056 0.000 1.105 54 V CA 0.400 62.742 62.300 0.070 0.000 1.125 54 V CB -0.151 31.696 31.823 0.040 0.000 0.730 54 V HN 0.247 nan 8.190 nan 0.000 0.479 55 V N 0.318 120.274 119.914 0.071 0.000 2.343 55 V HA -0.186 3.933 4.120 -0.000 0.000 0.247 55 V C 2.272 178.402 176.094 0.061 0.000 1.051 55 V CA 2.725 65.055 62.300 0.051 0.000 1.036 55 V CB -0.723 31.135 31.823 0.057 0.000 0.654 55 V HN 0.665 nan 8.190 nan 0.000 0.451 56 F N 1.635 121.578 119.950 -0.011 0.000 2.051 56 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 56 F C 2.511 178.309 175.800 -0.003 0.000 1.122 56 F CA 2.522 60.513 58.000 -0.015 0.000 1.201 56 F CB -0.999 37.990 39.000 -0.018 0.000 0.978 56 F HN 0.176 nan 8.300 nan 0.000 0.472 57 T N -0.261 114.155 114.554 -0.230 0.000 2.720 57 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 57 T C 1.475 176.034 174.700 -0.234 0.000 1.037 57 T CA 1.698 63.614 62.100 -0.307 0.000 1.144 57 T CB -0.693 68.155 68.868 -0.033 0.000 0.864 57 T HN 0.422 nan 8.240 nan 0.000 0.444 58 D N 1.017 121.343 120.400 -0.123 0.000 2.087 58 D HA -0.163 4.476 4.640 -0.000 0.000 0.192 58 D C 2.186 178.440 176.300 -0.076 0.000 0.993 58 D CA 1.699 55.658 54.000 -0.067 0.000 0.828 58 D CB -0.219 40.560 40.800 -0.036 0.000 0.968 58 D HN 0.569 nan 8.370 nan 0.000 0.448 59 E N -1.282 118.845 120.200 -0.123 0.000 2.051 59 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 59 E C 2.001 178.534 176.600 -0.111 0.000 0.991 59 E CA 1.065 57.403 56.400 -0.103 0.000 0.799 59 E CB -0.188 29.444 29.700 -0.113 0.000 0.748 59 E HN 0.215 nan 8.360 nan 0.000 0.449 60 M N 0.834 120.233 119.600 -0.334 0.000 2.099 60 M HA -0.019 4.460 4.480 -0.000 0.000 0.262 60 M C 2.086 178.336 176.300 -0.084 0.000 1.067 60 M CA 1.980 57.089 55.300 -0.318 0.000 1.124 60 M CB -0.705 31.407 32.600 -0.813 0.000 1.353 60 M HN 0.203 nan 8.290 nan 0.000 0.410 61 A N -1.036 121.709 122.820 -0.124 0.000 1.908 61 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 61 A C 2.350 179.927 177.584 -0.011 0.000 1.181 61 A CA 2.114 54.120 52.037 -0.051 0.000 0.627 61 A CB -1.343 17.624 19.000 -0.055 0.000 0.818 61 A HN 0.744 nan 8.150 nan 0.000 0.445 62 H N -1.642 117.404 119.070 -0.040 0.000 2.357 62 H HA -0.130 4.426 4.556 -0.000 0.000 0.301 62 H C 1.910 177.233 175.328 -0.008 0.000 1.082 62 H CA 1.915 57.944 56.048 -0.031 0.000 1.342 62 H CB -0.408 29.333 29.762 -0.035 0.000 1.389 62 H HN 0.522 nan 8.280 nan 0.000 0.511 63 F N 2.084 122.061 119.950 0.045 0.000 2.134 63 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 63 F C 1.837 177.599 175.800 -0.064 0.000 1.097 63 F CA 1.527 59.526 58.000 -0.002 0.000 1.264 63 F CB -0.254 38.728 39.000 -0.029 0.000 1.001 63 F HN 0.033 nan 8.300 nan 0.000 0.479 64 D N 0.456 120.903 120.400 0.078 0.000 2.384 64 D HA -0.122 4.518 4.640 -0.000 0.000 0.222 64 D C 1.466 177.661 176.300 -0.174 0.000 0.976 64 D CA 0.932 54.904 54.000 -0.046 0.000 0.915 64 D CB -0.223 40.597 40.800 0.033 0.000 0.896 64 D HN 0.510 nan 8.370 nan 0.000 0.523 65 R N -0.202 120.158 120.500 -0.232 0.000 2.535 65 R HA 0.188 4.527 4.340 -0.000 0.000 0.323 65 R C 1.281 177.399 176.300 -0.303 0.000 0.979 65 R CA -0.194 55.755 56.100 -0.253 0.000 1.120 65 R CB 0.496 30.642 30.300 -0.256 0.000 1.306 65 R HN 0.106 nan 8.270 nan 0.000 0.540 66 E N 1.387 121.379 120.200 -0.346 0.000 2.147 66 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 66 E C 0.247 176.668 176.600 -0.299 0.000 1.005 66 E CA 1.132 57.324 56.400 -0.347 0.000 0.810 66 E CB 0.147 29.633 29.700 -0.357 0.000 0.736 66 E HN 0.133 nan 8.360 nan 0.000 0.460 67 R N 1.223 121.595 120.500 -0.213 0.000 2.390 67 R HA 0.310 4.650 4.340 -0.000 0.000 0.291 67 R C 0.479 176.762 176.300 -0.029 0.000 1.070 67 R CA -0.104 55.942 56.100 -0.090 0.000 1.014 67 R CB 0.462 30.709 30.300 -0.088 0.000 1.007 67 R HN 0.192 nan 8.270 nan 0.000 0.466 68 I N -0.831 119.779 120.570 0.067 0.000 2.846 68 I HA 0.591 4.761 4.170 -0.000 0.000 0.307 68 I C -2.295 173.830 176.117 0.012 0.000 1.053 68 I CA -3.024 58.302 61.300 0.042 0.000 1.050 68 I CB 1.901 39.967 38.000 0.110 0.000 1.239 68 I HN 0.247 nan 8.210 nan 0.000 0.439 69 P HA 0.126 nan 4.420 nan 0.000 0.268 69 P C -0.998 176.291 177.300 -0.018 0.000 1.205 69 P CA -0.091 62.986 63.100 -0.038 0.000 0.771 69 P CB 0.433 32.076 31.700 -0.094 0.000 0.858 70 E N 2.453 122.659 120.200 0.011 0.000 2.371 70 E HA 0.216 4.565 4.350 -0.000 0.000 0.257 70 E C -0.443 176.168 176.600 0.019 0.000 1.134 70 E CA -0.883 55.530 56.400 0.021 0.000 0.919 70 E CB 0.614 30.337 29.700 0.038 0.000 1.025 70 E HN 0.256 nan 8.360 nan 0.000 0.438 71 R N 0.735 121.250 120.500 0.024 0.000 2.623 71 R HA -0.025 4.315 4.340 -0.000 0.000 0.271 71 R C 1.006 177.331 176.300 0.042 0.000 1.043 71 R CA -0.041 56.077 56.100 0.030 0.000 1.083 71 R CB 0.669 30.998 30.300 0.049 0.000 0.974 71 R HN 0.532 nan 8.270 nan 0.000 0.436 72 V N 3.643 123.577 119.914 0.033 0.000 2.594 72 V HA -0.118 4.001 4.120 -0.000 0.000 0.253 72 V C 0.489 176.609 176.094 0.042 0.000 1.069 72 V CA 1.607 63.926 62.300 0.031 0.000 1.082 72 V CB 0.210 32.045 31.823 0.021 0.000 0.680 72 V HN 0.540 nan 8.190 nan 0.000 0.469 73 V N -3.751 116.223 119.914 0.100 0.000 3.007 73 V HA 0.581 4.700 4.120 -0.000 0.000 0.311 73 V C 0.011 176.285 176.094 0.301 0.000 1.120 73 V CA -0.751 61.650 62.300 0.168 0.000 0.980 73 V CB 1.501 33.506 31.823 0.303 0.000 1.033 73 V HN 0.500 nan 8.190 nan 0.000 0.429 74 H N 0.582 119.679 119.070 0.044 0.000 2.826 74 H HA -0.217 4.339 4.556 -0.000 0.000 0.306 74 H C 1.433 176.785 175.328 0.041 0.000 1.235 74 H CA 0.571 56.649 56.048 0.051 0.000 1.150 74 H CB -1.193 28.599 29.762 0.050 0.000 1.409 74 H HN 1.176 nan 8.280 nan 0.000 0.420 75 A N 0.846 123.742 122.820 0.126 0.000 1.858 75 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 75 A C 1.603 179.252 177.584 0.108 0.000 1.190 75 A CA 0.975 53.070 52.037 0.096 0.000 0.617 75 A CB 0.064 19.102 19.000 0.064 0.000 0.827 75 A HN 0.150 nan 8.150 nan 0.000 0.443 76 K N 1.472 121.934 120.400 0.104 0.000 2.294 76 K HA 0.354 4.673 4.320 -0.000 0.000 0.288 76 K C -0.071 176.617 176.600 0.146 0.000 1.072 76 K CA 0.601 56.959 56.287 0.119 0.000 0.960 76 K CB -0.356 32.204 32.500 0.101 0.000 1.043 76 K HN 0.461 nan 8.250 nan 0.000 0.455 77 G N 0.861 109.761 108.800 0.167 0.000 2.866 77 G HA2 0.792 4.752 3.960 -0.000 0.000 0.289 77 G HA3 0.792 4.752 3.960 -0.000 0.000 0.289 77 G C -1.689 173.339 174.900 0.214 0.000 1.396 77 G CA -0.513 44.674 45.100 0.144 0.000 0.848 77 G HN 0.556 nan 8.290 nan 0.000 0.515 78 A N -1.661 121.240 122.820 0.135 0.000 2.572 78 A HA 0.979 5.299 4.320 -0.000 0.000 0.295 78 A C -0.232 177.441 177.584 0.147 0.000 1.072 78 A CA -0.011 52.176 52.037 0.249 0.000 0.691 78 A CB 1.849 21.031 19.000 0.303 0.000 1.291 78 A HN 2.076 nan 8.150 nan 0.000 0.404 79 G N -0.992 107.900 108.800 0.153 0.000 2.660 79 G HA2 0.909 4.869 3.960 -0.000 0.000 0.294 79 G HA3 0.909 4.869 3.960 -0.000 0.000 0.294 79 G C -0.751 174.194 174.900 0.076 0.000 1.369 79 G CA 0.153 45.259 45.100 0.010 0.000 0.912 79 G HN 2.009 nan 8.290 nan 0.000 0.479 80 A N -0.359 122.416 122.820 -0.076 0.000 2.588 80 A HA 0.905 5.225 4.320 -0.000 0.000 0.290 80 A C -1.971 175.459 177.584 -0.257 0.000 1.136 80 A CA -0.712 51.358 52.037 0.055 0.000 0.681 80 A CB 1.224 20.330 19.000 0.177 0.000 1.282 80 A HN 0.755 nan 8.150 nan 0.000 0.421 81 F N -0.661 119.300 119.950 0.018 0.000 2.561 81 F HA 0.825 5.351 4.527 -0.001 0.000 0.321 81 F C 0.890 176.678 175.800 -0.021 0.000 1.065 81 F CA 0.253 58.256 58.000 0.005 0.000 0.934 81 F CB 2.489 41.499 39.000 0.017 0.000 1.215 81 F HN 1.044 nan 8.300 nan 0.000 0.471 82 G N 0.350 109.233 108.800 0.139 0.000 2.726 82 G HA2 0.550 4.510 3.960 -0.000 0.000 0.198 82 G HA3 0.550 4.510 3.960 -0.000 0.000 0.198 82 G C -2.113 172.855 174.900 0.114 0.000 1.195 82 G CA -0.449 44.664 45.100 0.023 0.000 0.951 82 G HN 0.704 nan 8.290 nan 0.000 0.532 83 Y N -1.700 118.645 120.300 0.075 0.000 2.638 83 Y HA 0.810 5.360 4.550 -0.001 0.000 0.335 83 Y C -1.811 174.178 175.900 0.148 0.000 1.155 83 Y CA -2.444 55.716 58.100 0.101 0.000 1.046 83 Y CB 1.486 39.996 38.460 0.084 0.000 1.303 83 Y HN 0.702 nan 8.280 nan 0.000 0.460 84 F N 1.902 122.034 119.950 0.303 0.000 2.469 84 F HA 0.659 5.186 4.527 -0.000 0.000 0.332 84 F C -0.766 175.268 175.800 0.390 0.000 1.103 84 F CA -0.845 57.315 58.000 0.267 0.000 0.979 84 F CB 1.771 40.933 39.000 0.270 0.000 1.137 84 F HN 0.766 nan 8.300 nan 0.000 0.463 85 E N 4.994 124.871 120.200 -0.538 0.000 2.199 85 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 85 E C -1.592 174.576 176.600 -0.719 0.000 0.882 85 E CA -0.882 55.276 56.400 -0.402 0.000 0.759 85 E CB 1.900 31.602 29.700 0.003 0.000 1.148 85 E HN 0.565 nan 8.360 nan 0.000 0.412 86 V N 4.323 123.981 119.914 -0.426 0.000 2.508 86 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 86 V C 1.216 177.324 176.094 0.024 0.000 1.041 86 V CA 0.859 63.086 62.300 -0.123 0.000 1.016 86 V CB 1.032 32.941 31.823 0.143 0.000 0.984 86 V HN 0.968 nan 8.190 nan 0.000 0.478 87 T N 1.014 115.640 114.554 0.120 0.000 2.999 87 T HA 0.221 4.571 4.350 -0.000 0.000 0.247 87 T C 0.499 175.520 174.700 0.535 0.000 1.012 87 T CA 0.122 62.385 62.100 0.271 0.000 1.048 87 T CB 0.216 69.223 68.868 0.233 0.000 1.020 87 T HN 0.594 nan 8.240 nan 0.000 0.478 88 H N 0.746 119.889 119.070 0.121 0.000 2.731 88 H HA 0.660 5.216 4.556 -0.001 0.000 0.368 88 H C -1.323 174.090 175.328 0.143 0.000 1.168 88 H CA -1.735 54.390 56.048 0.129 0.000 1.181 88 H CB 1.264 31.108 29.762 0.137 0.000 1.743 88 H HN 0.098 nan 8.280 nan 0.000 0.547 89 D N 2.250 122.789 120.400 0.233 0.000 2.396 89 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 89 D C 0.217 176.627 176.300 0.183 0.000 1.121 89 D CA -0.337 53.775 54.000 0.188 0.000 0.853 89 D CB 0.358 41.242 40.800 0.139 0.000 1.043 89 D HN 0.645 nan 8.370 nan 0.000 0.500 90 I N 1.222 121.886 120.570 0.157 0.000 3.424 90 I HA 0.192 4.362 4.170 -0.000 0.000 0.339 90 I C 0.783 176.985 176.117 0.142 0.000 1.549 90 I CA -0.621 60.793 61.300 0.191 0.000 1.049 90 I CB 0.515 38.534 38.000 0.033 0.000 1.439 90 I HN -0.025 nan 8.210 nan 0.000 0.500 91 T N 1.865 116.489 114.554 0.116 0.000 2.833 91 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 91 T C 1.969 176.681 174.700 0.019 0.000 1.054 91 T CA 1.547 63.700 62.100 0.087 0.000 1.135 91 T CB -0.233 68.687 68.868 0.086 0.000 0.869 91 T HN 0.575 nan 8.240 nan 0.000 0.466 92 R N 0.205 120.667 120.500 -0.064 0.000 2.339 92 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 92 R C 0.698 176.764 176.300 -0.391 0.000 1.018 92 R CA 0.966 56.925 56.100 -0.236 0.000 1.036 92 R CB -0.627 29.468 30.300 -0.342 0.000 0.899 92 R HN 0.439 nan 8.270 nan 0.000 0.473 93 Y N -0.287 119.999 120.300 -0.024 0.000 2.664 93 Y HA 0.288 4.838 4.550 -0.001 0.000 0.278 93 Y C 0.920 176.794 175.900 -0.043 0.000 1.130 93 Y CA 0.194 58.268 58.100 -0.043 0.000 1.260 93 Y CB 0.533 38.948 38.460 -0.074 0.000 1.369 93 Y HN 0.005 nan 8.280 nan 0.000 0.499 94 S N 0.452 116.226 115.700 0.124 0.000 2.521 94 S HA 0.327 4.797 4.470 -0.000 0.000 0.295 94 S C 0.179 174.862 174.600 0.138 0.000 1.098 94 S CA -0.798 57.476 58.200 0.123 0.000 0.999 94 S CB 0.959 64.272 63.200 0.188 0.000 1.034 94 S HN 0.386 nan 8.310 nan 0.000 0.483 95 K N 2.706 123.160 120.400 0.089 0.000 2.404 95 K HA 0.452 4.772 4.320 -0.000 0.000 0.194 95 K C 0.527 177.151 176.600 0.040 0.000 1.023 95 K CA -0.050 56.271 56.287 0.057 0.000 1.094 95 K CB 0.128 32.642 32.500 0.023 0.000 0.841 95 K HN 0.477 nan 8.250 nan 0.000 0.523 96 A N 2.466 125.324 122.820 0.063 0.000 2.526 96 A HA -0.012 4.308 4.320 -0.000 0.000 0.267 96 A C 0.956 178.447 177.584 -0.156 0.000 1.095 96 A CA -0.028 51.951 52.037 -0.096 0.000 0.775 96 A CB 0.081 18.933 19.000 -0.247 0.000 1.036 96 A HN 0.423 nan 8.150 nan 0.000 0.510 97 K N 2.206 122.515 120.400 -0.152 0.000 2.242 97 K HA -0.184 4.135 4.320 -0.000 0.000 0.206 97 K C 1.674 178.178 176.600 -0.160 0.000 1.045 97 K CA 1.702 57.912 56.287 -0.130 0.000 0.930 97 K CB -0.168 32.272 32.500 -0.100 0.000 0.726 97 K HN 0.638 nan 8.250 nan 0.000 0.462 98 V N 0.410 120.119 119.914 -0.342 0.000 2.407 98 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 98 V C 1.291 177.273 176.094 -0.186 0.000 1.055 98 V CA 1.776 63.858 62.300 -0.363 0.000 1.049 98 V CB -0.304 31.062 31.823 -0.761 0.000 0.662 98 V HN 0.251 nan 8.190 nan 0.000 0.455 99 F N 0.155 120.154 119.950 0.081 0.000 2.765 99 F HA 0.257 4.783 4.527 -0.001 0.000 0.302 99 F C 1.818 177.656 175.800 0.063 0.000 1.111 99 F CA 0.210 58.296 58.000 0.143 0.000 1.359 99 F CB -0.811 38.251 39.000 0.103 0.000 1.097 99 F HN 0.230 nan 8.300 nan 0.000 0.577 100 E N 0.202 120.448 120.200 0.078 0.000 2.242 100 E HA -0.264 4.086 4.350 -0.000 0.000 0.247 100 E C 0.322 176.800 176.600 -0.202 0.000 1.056 100 E CA 2.033 58.337 56.400 -0.160 0.000 0.999 100 E CB -0.047 29.474 29.700 -0.297 0.000 0.891 100 E HN 0.290 nan 8.360 nan 0.000 0.512 101 H N -1.592 117.558 119.070 0.133 0.000 2.797 101 H HA 0.305 4.861 4.556 -0.000 0.000 0.362 101 H C -0.218 175.180 175.328 0.116 0.000 1.183 101 H CA -0.882 55.232 56.048 0.110 0.000 1.197 101 H CB 0.749 30.555 29.762 0.075 0.000 1.835 101 H HN 0.124 nan 8.280 nan 0.000 0.567 102 I N 1.434 122.152 120.570 0.247 0.000 2.436 102 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 102 I C 1.363 177.550 176.117 0.117 0.000 1.083 102 I CA 0.903 62.299 61.300 0.160 0.000 1.372 102 I CB 0.007 38.078 38.000 0.119 0.000 1.408 102 I HN 1.018 nan 8.210 nan 0.000 0.516 103 G N 5.639 114.491 108.800 0.087 0.000 2.201 103 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.212 103 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.212 103 G C 0.543 175.465 174.900 0.036 0.000 0.994 103 G CA -0.563 44.565 45.100 0.046 0.000 0.644 103 G HN 0.476 nan 8.290 nan 0.000 0.508 104 K N 1.539 121.986 120.400 0.079 0.000 2.430 104 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 104 K C 0.444 177.082 176.600 0.063 0.000 1.063 104 K CA 0.162 56.504 56.287 0.091 0.000 1.071 104 K CB 0.106 32.690 32.500 0.140 0.000 0.899 104 K HN 0.330 nan 8.250 nan 0.000 0.473 105 R N 2.432 122.963 120.500 0.052 0.000 2.312 105 R HA 0.284 4.624 4.340 -0.000 0.000 0.311 105 R C -0.512 175.881 176.300 0.156 0.000 1.004 105 R CA -0.308 55.827 56.100 0.059 0.000 0.902 105 R CB 1.374 31.631 30.300 -0.073 0.000 1.073 105 R HN 0.463 nan 8.270 nan 0.000 0.457 106 T N 5.285 120.008 114.554 0.282 0.000 2.881 106 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 106 T C -2.608 172.281 174.700 0.314 0.000 0.990 106 T CA -1.600 60.681 62.100 0.302 0.000 0.976 106 T CB 2.159 71.272 68.868 0.409 0.000 0.970 106 T HN 0.277 nan 8.240 nan 0.000 0.438 107 P HA 0.356 nan 4.420 nan 0.000 0.268 107 P C -0.518 176.974 177.300 0.320 0.000 1.205 107 P CA -0.341 62.939 63.100 0.301 0.000 0.771 107 P CB 0.301 32.168 31.700 0.278 0.000 0.858 108 I N -0.990 119.703 120.570 0.205 0.000 3.239 108 I HA 0.955 5.125 4.170 -0.000 0.000 0.314 108 I C -1.269 174.858 176.117 0.017 0.000 1.126 108 I CA -1.587 59.685 61.300 -0.046 0.000 0.973 108 I CB 2.466 40.224 38.000 -0.403 0.000 1.252 108 I HN 0.289 nan 8.210 nan 0.000 0.463 109 A N 2.175 124.860 122.820 -0.226 0.000 2.488 109 A HA 0.818 5.137 4.320 -0.000 0.000 0.298 109 A C -1.035 176.301 177.584 -0.413 0.000 1.044 109 A CA -0.412 51.368 52.037 -0.428 0.000 0.693 109 A CB 1.748 20.515 19.000 -0.388 0.000 1.272 109 A HN 1.595 nan 8.150 nan 0.000 0.402 110 V N -0.715 118.896 119.914 -0.505 0.000 2.888 110 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 110 V C -0.686 175.057 176.094 -0.585 0.000 1.114 110 V CA -0.866 61.096 62.300 -0.563 0.000 0.940 110 V CB 1.883 33.215 31.823 -0.818 0.000 1.021 110 V HN 1.078 nan 8.190 nan 0.000 0.426 111 R N 2.747 122.851 120.500 -0.660 0.000 2.532 111 R HA 0.680 5.020 4.340 -0.000 0.000 0.297 111 R C -1.796 174.064 176.300 -0.734 0.000 0.984 111 R CA -0.529 55.271 56.100 -0.499 0.000 0.884 111 R CB 1.716 31.928 30.300 -0.147 0.000 1.182 111 R HN 0.773 nan 8.270 nan 0.000 0.442 112 F N 1.450 121.097 119.950 -0.505 0.000 2.403 112 F HA 0.556 5.083 4.527 -0.000 0.000 0.326 112 F C 0.666 176.201 175.800 -0.441 0.000 1.081 112 F CA -0.215 57.425 58.000 -0.601 0.000 1.041 112 F CB 1.991 40.384 39.000 -1.011 0.000 1.234 112 F HN 0.573 nan 8.300 nan 0.000 0.503 113 S N -1.305 114.382 115.700 -0.021 0.000 2.615 113 S HA 0.621 5.091 4.470 -0.000 0.000 0.268 113 S C -0.671 174.033 174.600 0.174 0.000 1.146 113 S CA -0.743 57.516 58.200 0.097 0.000 0.818 113 S CB 1.227 64.525 63.200 0.164 0.000 1.111 113 S HN 0.781 nan 8.310 nan 0.000 0.465 114 T N -1.492 113.150 114.554 0.145 0.000 2.920 114 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 114 T C 0.735 175.410 174.700 -0.041 0.000 1.093 114 T CA -0.096 62.060 62.100 0.093 0.000 0.944 114 T CB 0.376 69.302 68.868 0.097 0.000 1.605 114 T HN 0.665 nan 8.240 nan 0.000 0.590 115 V N -0.079 119.786 119.914 -0.080 0.000 3.949 115 V HA 0.399 4.519 4.120 -0.000 0.000 0.195 115 V C 2.859 178.877 176.094 -0.128 0.000 1.114 115 V CA 0.561 62.739 62.300 -0.202 0.000 1.384 115 V CB -0.994 30.727 31.823 -0.170 0.000 1.685 115 V HN 1.023 nan 8.190 nan 0.000 0.492 116 A N 0.669 123.406 122.820 -0.138 0.000 1.873 116 A HA 0.004 4.323 4.320 -0.000 0.000 0.218 116 A C 1.658 179.182 177.584 -0.101 0.000 1.193 116 A CA 1.652 53.593 52.037 -0.160 0.000 0.629 116 A CB -1.537 17.336 19.000 -0.211 0.000 0.826 116 A HN 0.816 nan 8.150 nan 0.000 0.447 117 G N 0.065 108.827 108.800 -0.064 0.000 2.464 117 G HA2 0.313 4.273 3.960 -0.000 0.000 0.231 117 G HA3 0.313 4.273 3.960 -0.000 0.000 0.231 117 G C -0.161 174.730 174.900 -0.014 0.000 1.267 117 G CA 0.053 45.132 45.100 -0.035 0.000 0.863 117 G HN 0.571 nan 8.290 nan 0.000 0.559 118 E N 0.691 120.885 120.200 -0.011 0.000 2.405 118 E HA 0.267 4.616 4.350 -0.000 0.000 0.253 118 E C 1.794 178.413 176.600 0.031 0.000 1.257 118 E CA -0.048 56.358 56.400 0.009 0.000 0.960 118 E CB 0.419 30.123 29.700 0.008 0.000 1.077 118 E HN 0.294 nan 8.360 nan 0.000 0.512 119 S N -0.075 115.650 115.700 0.041 0.000 2.407 119 S HA -0.177 4.292 4.470 -0.000 0.000 0.235 119 S C 1.721 176.346 174.600 0.042 0.000 1.036 119 S CA 1.420 59.651 58.200 0.053 0.000 1.013 119 S CB -0.432 62.803 63.200 0.057 0.000 0.820 119 S HN 0.701 nan 8.310 nan 0.000 0.476 120 G N 1.233 110.052 108.800 0.032 0.000 2.880 120 G HA2 0.129 4.089 3.960 -0.000 0.000 0.209 120 G HA3 0.129 4.089 3.960 -0.000 0.000 0.209 120 G C 0.575 175.492 174.900 0.029 0.000 1.157 120 G CA 0.328 45.444 45.100 0.026 0.000 0.779 120 G HN 0.600 nan 8.290 nan 0.000 0.539 121 S N 0.019 115.738 115.700 0.032 0.000 2.587 121 S HA 0.568 5.037 4.470 -0.000 0.000 0.260 121 S C 0.399 175.028 174.600 0.048 0.000 1.353 121 S CA 0.031 58.251 58.200 0.034 0.000 0.995 121 S CB 1.317 64.534 63.200 0.028 0.000 0.912 121 S HN 0.668 nan 8.310 nan 0.000 0.568 122 A N 0.581 123.432 122.820 0.053 0.000 2.304 122 A HA 0.449 4.769 4.320 -0.000 0.000 0.301 122 A C 0.788 178.420 177.584 0.081 0.000 1.132 122 A CA -0.708 51.368 52.037 0.064 0.000 0.819 122 A CB 0.182 19.218 19.000 0.060 0.000 1.094 122 A HN 0.880 nan 8.150 nan 0.000 0.492 123 D N 0.766 121.226 120.400 0.100 0.000 2.117 123 D HA -0.088 4.551 4.640 -0.000 0.000 0.197 123 D C 1.195 177.563 176.300 0.113 0.000 0.987 123 D CA 2.240 56.314 54.000 0.124 0.000 0.829 123 D CB -0.208 40.668 40.800 0.127 0.000 0.961 123 D HN 0.682 nan 8.370 nan 0.000 0.460 124 T N -0.137 114.472 114.554 0.092 0.000 3.579 124 T HA 0.428 4.777 4.350 -0.000 0.000 0.328 124 T C 0.076 174.809 174.700 0.054 0.000 1.481 124 T CA -0.652 61.486 62.100 0.064 0.000 1.144 124 T CB -0.307 68.556 68.868 -0.009 0.000 1.205 124 T HN -0.042 nan 8.240 nan 0.000 0.812 125 V N 0.211 120.166 119.914 0.069 0.000 3.114 125 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 125 V C -0.295 175.837 176.094 0.064 0.000 1.168 125 V CA -1.821 60.517 62.300 0.064 0.000 1.015 125 V CB 1.882 33.741 31.823 0.060 0.000 1.050 125 V HN 0.679 nan 8.190 nan 0.000 0.433 126 R N 2.255 122.785 120.500 0.050 0.000 2.458 126 R HA 0.540 4.880 4.340 -0.000 0.000 0.303 126 R C -0.706 175.603 176.300 0.014 0.000 1.013 126 R CA 1.261 57.369 56.100 0.013 0.000 1.026 126 R CB -0.680 29.589 30.300 -0.052 0.000 0.948 126 R HN 1.100 nan 8.270 nan 0.000 0.417 127 D N 3.640 124.072 120.400 0.053 0.000 2.855 127 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 127 D C -2.880 173.510 176.300 0.150 0.000 1.066 127 D CA -0.959 53.093 54.000 0.087 0.000 0.758 127 D CB 1.256 42.090 40.800 0.057 0.000 2.338 127 D HN 0.295 nan 8.370 nan 0.000 0.460 128 P HA 0.464 nan 4.420 nan 0.000 0.274 128 P C -0.855 176.563 177.300 0.196 0.000 1.264 128 P CA -0.350 62.889 63.100 0.232 0.000 0.795 128 P CB 0.487 32.378 31.700 0.317 0.000 1.064 129 R N -0.638 119.997 120.500 0.225 0.000 2.502 129 R HA 0.590 4.930 4.340 -0.000 0.000 0.300 129 R C -0.216 176.239 176.300 0.258 0.000 0.984 129 R CA -0.353 55.893 56.100 0.243 0.000 0.882 129 R CB 1.075 31.553 30.300 0.296 0.000 1.180 129 R HN 0.605 nan 8.270 nan 0.000 0.444 130 G N 2.069 111.029 108.800 0.267 0.000 2.380 130 G HA2 0.328 4.287 3.960 -0.000 0.000 0.262 130 G HA3 0.328 4.287 3.960 -0.000 0.000 0.262 130 G C -1.090 173.868 174.900 0.097 0.000 1.243 130 G CA 0.040 45.295 45.100 0.259 0.000 0.865 130 G HN 0.458 nan 8.290 nan 0.000 0.513 131 F N 3.282 123.140 119.950 -0.154 0.000 2.660 131 F HA 0.610 5.137 4.527 -0.001 0.000 0.352 131 F C 0.333 175.832 175.800 -0.500 0.000 1.257 131 F CA -1.751 56.046 58.000 -0.338 0.000 1.200 131 F CB 0.589 39.495 39.000 -0.156 0.000 1.473 131 F HN 0.632 nan 8.300 nan 0.000 0.561 132 A N 2.978 125.496 122.820 -0.504 0.000 2.331 132 A HA 0.750 5.070 4.320 -0.000 0.000 0.283 132 A C -1.051 176.021 177.584 -0.852 0.000 1.142 132 A CA -0.412 51.123 52.037 -0.837 0.000 0.812 132 A CB 0.799 18.849 19.000 -1.583 0.000 1.074 132 A HN 0.337 nan 8.150 nan 0.000 0.497 133 V N 2.794 122.291 119.914 -0.694 0.000 2.531 133 V HA 0.432 4.551 4.120 -0.000 0.000 0.301 133 V C -0.030 175.737 176.094 -0.543 0.000 1.034 133 V CA -0.717 61.181 62.300 -0.670 0.000 0.865 133 V CB 1.623 32.904 31.823 -0.902 0.000 0.995 133 V HN 0.927 nan 8.190 nan 0.000 0.424 134 K N 4.268 124.412 120.400 -0.427 0.000 2.307 134 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 134 K C -1.709 174.495 176.600 -0.661 0.000 0.973 134 K CA -0.470 55.564 56.287 -0.423 0.000 0.846 134 K CB 0.892 33.131 32.500 -0.435 0.000 1.100 134 K HN 0.462 nan 8.250 nan 0.000 0.438 135 F N 4.052 123.651 119.950 -0.584 0.000 2.385 135 F HA 0.269 4.796 4.527 -0.000 0.000 0.360 135 F C -0.464 175.141 175.800 -0.326 0.000 1.122 135 F CA -0.642 57.128 58.000 -0.383 0.000 1.090 135 F CB 0.778 39.614 39.000 -0.274 0.000 1.150 135 F HN 0.428 nan 8.300 nan 0.000 0.472 136 Y N 1.774 122.070 120.300 -0.008 0.000 2.632 136 Y HA 0.229 4.779 4.550 -0.001 0.000 0.336 136 Y C 1.060 176.896 175.900 -0.108 0.000 1.237 136 Y CA -0.817 57.194 58.100 -0.149 0.000 1.595 136 Y CB -0.297 37.910 38.460 -0.420 0.000 1.508 136 Y HN 0.552 nan 8.280 nan 0.000 0.480 137 T N -2.739 111.852 114.554 0.063 0.000 2.847 137 T HA 0.195 4.545 4.350 -0.000 0.000 0.279 137 T C 0.989 175.680 174.700 -0.016 0.000 0.984 137 T CA -0.698 61.420 62.100 0.029 0.000 0.988 137 T CB 1.136 70.000 68.868 -0.007 0.000 1.040 137 T HN 0.547 nan 8.240 nan 0.000 0.528 138 E N -0.139 120.046 120.200 -0.023 0.000 2.409 138 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 138 E C 0.550 177.130 176.600 -0.034 0.000 1.024 138 E CA 0.619 57.002 56.400 -0.028 0.000 0.861 138 E CB 0.072 29.759 29.700 -0.020 0.000 0.788 138 E HN 0.542 nan 8.360 nan 0.000 0.521 139 D N 0.136 120.508 120.400 -0.046 0.000 2.525 139 D HA 0.218 4.857 4.640 -0.000 0.000 0.229 139 D C 0.318 176.594 176.300 -0.041 0.000 1.202 139 D CA 0.428 54.399 54.000 -0.049 0.000 0.828 139 D CB 0.426 41.182 40.800 -0.074 0.000 1.008 139 D HN 0.166 nan 8.370 nan 0.000 0.493 140 G N 0.949 109.731 108.800 -0.030 0.000 2.712 140 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.683 140 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.683 140 G C -0.335 174.560 174.900 -0.008 0.000 1.320 140 G CA -1.055 44.034 45.100 -0.019 0.000 0.847 140 G HN 0.112 nan 8.290 nan 0.000 0.553 141 N N -0.720 117.974 118.700 -0.011 0.000 2.482 141 N HA 0.468 5.208 4.740 -0.000 0.000 0.260 141 N C -0.467 175.079 175.510 0.059 0.000 1.236 141 N CA 0.343 53.373 53.050 -0.033 0.000 0.938 141 N CB 0.971 39.381 38.487 -0.129 0.000 1.128 141 N HN 0.761 nan 8.380 nan 0.000 0.448 142 W N 1.876 123.083 121.300 -0.154 0.000 2.619 142 W HA 0.364 5.024 4.660 -0.000 0.000 0.327 142 W C -1.650 174.808 176.519 -0.101 0.000 1.027 142 W CA -0.896 56.345 57.345 -0.173 0.000 1.233 142 W CB 0.733 29.998 29.460 -0.324 0.000 1.370 142 W HN 0.295 nan 8.180 nan 0.000 0.453 143 D N 5.952 126.297 120.400 -0.092 0.000 2.344 143 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 143 D C -0.861 175.199 176.300 -0.399 0.000 1.064 143 D CA -0.438 53.422 54.000 -0.234 0.000 0.829 143 D CB 2.184 42.974 40.800 -0.016 0.000 1.129 143 D HN 0.408 nan 8.370 nan 0.000 0.506 144 L N 4.035 124.870 121.223 -0.646 0.000 2.417 144 L HA 0.189 4.529 4.340 -0.000 0.000 0.258 144 L C -0.653 175.949 176.870 -0.448 0.000 1.088 144 L CA -0.606 53.859 54.840 -0.626 0.000 0.975 144 L CB 0.683 42.166 42.059 -0.959 0.000 1.341 144 L HN 0.090 nan 8.230 nan 0.000 0.431 145 V N 4.884 124.602 119.914 -0.327 0.000 2.180 145 V HA 0.311 4.430 4.120 -0.000 0.000 0.238 145 V C 1.355 177.314 176.094 -0.224 0.000 1.337 145 V CA 0.280 62.371 62.300 -0.347 0.000 1.338 145 V CB -1.123 30.471 31.823 -0.382 0.000 1.431 145 V HN 0.761 nan 8.190 nan 0.000 0.498 146 G N 3.358 112.044 108.800 -0.191 0.000 2.537 146 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 146 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 146 G C -0.341 174.554 174.900 -0.008 0.000 1.310 146 G CA -0.706 44.353 45.100 -0.068 0.000 1.027 146 G HN 0.676 nan 8.290 nan 0.000 0.505 147 N N -1.693 117.023 118.700 0.026 0.000 2.697 147 N HA 0.122 4.862 4.740 -0.000 0.000 0.272 147 N C -0.378 175.201 175.510 0.115 0.000 1.381 147 N CA -0.764 52.353 53.050 0.112 0.000 0.797 147 N CB 1.645 40.236 38.487 0.173 0.000 1.523 147 N HN 0.430 nan 8.380 nan 0.000 0.518 148 N N -0.073 118.746 118.700 0.198 0.000 2.375 148 N HA 0.012 4.752 4.740 -0.000 0.000 0.220 148 N C -0.771 174.937 175.510 0.330 0.000 1.170 148 N CA 0.073 53.265 53.050 0.236 0.000 0.833 148 N CB -0.190 38.483 38.487 0.311 0.000 1.069 148 N HN 0.618 nan 8.380 nan 0.000 0.479 149 T N -0.565 114.132 114.554 0.238 0.000 2.923 149 T HA 0.415 4.765 4.350 -0.000 0.000 0.311 149 T C -2.809 171.730 174.700 -0.268 0.000 1.183 149 T CA -1.333 60.644 62.100 -0.204 0.000 1.020 149 T CB 2.176 70.584 68.868 -0.767 0.000 1.165 149 T HN -0.164 nan 8.240 nan 0.000 0.482 150 P HA 0.318 nan 4.420 nan 0.000 0.257 150 P C 0.081 177.129 177.300 -0.420 0.000 1.281 150 P CA 0.008 62.767 63.100 -0.567 0.000 0.826 150 P CB -0.482 30.760 31.700 -0.763 0.000 1.237 151 I N -6.059 114.232 120.570 -0.465 0.000 3.174 151 I HA 0.706 4.875 4.170 -0.000 0.000 0.313 151 I C -1.483 174.498 176.117 -0.227 0.000 1.155 151 I CA -1.673 59.414 61.300 -0.355 0.000 0.977 151 I CB 2.228 39.931 38.000 -0.494 0.000 1.248 151 I HN -0.342 nan 8.210 nan 0.000 0.453 152 F N 1.224 120.993 119.950 -0.301 0.000 2.599 152 F HA 0.553 5.080 4.527 -0.000 0.000 0.311 152 F C 0.113 175.810 175.800 -0.172 0.000 1.076 152 F CA -1.176 56.702 58.000 -0.205 0.000 0.937 152 F CB 1.892 40.892 39.000 -0.001 0.000 1.282 152 F HN 0.513 nan 8.300 nan 0.000 0.460 153 F N 3.017 122.389 119.950 -0.963 0.000 2.225 153 F HA -0.148 4.379 4.527 -0.001 0.000 0.302 153 F C 0.860 176.470 175.800 -0.316 0.000 1.068 153 F CA 1.417 59.013 58.000 -0.673 0.000 1.327 153 F CB -0.650 37.761 39.000 -0.981 0.000 1.043 153 F HN 0.161 nan 8.300 nan 0.000 0.506 154 I N -2.063 118.550 120.570 0.072 0.000 3.145 154 I HA 0.496 4.666 4.170 -0.000 0.000 0.313 154 I C 0.172 176.449 176.117 0.267 0.000 1.122 154 I CA -1.337 60.089 61.300 0.209 0.000 0.987 154 I CB 2.329 40.516 38.000 0.312 0.000 1.236 154 I HN -0.148 nan 8.210 nan 0.000 0.453 155 R N 0.119 120.743 120.500 0.206 0.000 2.668 155 R HA 0.478 4.817 4.340 -0.000 0.000 0.435 155 R C -1.096 175.301 176.300 0.162 0.000 1.059 155 R CA -0.415 55.792 56.100 0.179 0.000 1.073 155 R CB 0.343 30.723 30.300 0.133 0.000 1.401 155 R HN 0.678 nan 8.270 nan 0.000 0.590 156 D N 0.127 120.640 120.400 0.189 0.000 2.738 156 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 156 D C 0.575 176.986 176.300 0.186 0.000 1.345 156 D CA -0.126 53.968 54.000 0.156 0.000 0.943 156 D CB 2.085 42.970 40.800 0.143 0.000 1.514 156 D HN 0.070 nan 8.370 nan 0.000 0.585 157 A N 3.995 126.900 122.820 0.141 0.000 1.940 157 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 157 A C 2.245 179.951 177.584 0.203 0.000 1.190 157 A CA 1.405 53.535 52.037 0.156 0.000 0.647 157 A CB -0.596 18.457 19.000 0.088 0.000 0.821 157 A HN 0.731 nan 8.150 nan 0.000 0.457 158 L N -0.976 120.338 121.223 0.151 0.000 2.189 158 L HA -0.194 4.145 4.340 -0.000 0.000 0.214 158 L C 2.131 179.098 176.870 0.162 0.000 1.097 158 L CA 0.604 55.523 54.840 0.133 0.000 0.764 158 L CB -0.412 41.706 42.059 0.098 0.000 0.900 158 L HN 0.349 nan 8.230 nan 0.000 0.436 159 L N -1.963 119.398 121.223 0.231 0.000 2.446 159 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 159 L C 2.209 179.256 176.870 0.295 0.000 1.116 159 L CA 1.178 56.187 54.840 0.282 0.000 0.844 159 L CB -0.862 41.413 42.059 0.359 0.000 0.970 159 L HN 0.198 nan 8.230 nan 0.000 0.457 160 F N 2.884 122.947 119.950 0.189 0.000 2.075 160 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 160 F C -0.271 175.536 175.800 0.012 0.000 1.113 160 F CA 1.639 59.766 58.000 0.212 0.000 1.218 160 F CB -1.463 37.655 39.000 0.198 0.000 0.984 160 F HN 0.083 nan 8.300 nan 0.000 0.472 161 P HA -0.166 nan 4.420 nan 0.000 0.216 161 P C 1.619 178.455 177.300 -0.774 0.000 1.150 161 P CA 2.244 65.107 63.100 -0.396 0.000 0.843 161 P CB -0.194 31.383 31.700 -0.205 0.000 0.787 162 S N -0.492 114.913 115.700 -0.491 0.000 2.371 162 S HA -0.107 4.362 4.470 -0.000 0.000 0.224 162 S C 1.689 175.858 174.600 -0.718 0.000 1.029 162 S CA 0.741 58.638 58.200 -0.506 0.000 0.978 162 S CB -1.250 61.823 63.200 -0.211 0.000 0.833 162 S HN 0.094 nan 8.310 nan 0.000 0.466 163 F N 3.815 123.215 119.950 -0.917 0.000 2.026 163 F HA -0.147 4.379 4.527 -0.001 0.000 0.296 163 F C 1.852 177.115 175.800 -0.894 0.000 1.133 163 F CA 1.059 58.314 58.000 -1.241 0.000 1.188 163 F CB -0.851 37.798 39.000 -0.585 0.000 0.968 163 F HN 0.025 nan 8.300 nan 0.000 0.476 164 I N 0.963 120.756 120.570 -1.295 0.000 2.236 164 I HA -0.369 3.801 4.170 -0.000 0.000 0.249 164 I C 2.611 178.313 176.117 -0.691 0.000 1.102 164 I CA 1.883 62.476 61.300 -1.178 0.000 1.365 164 I CB -1.988 35.443 38.000 -0.948 0.000 1.051 164 I HN 0.416 nan 8.210 nan 0.000 0.420 165 H N 0.516 119.209 119.070 -0.628 0.000 2.353 165 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 165 H C 2.523 177.575 175.328 -0.460 0.000 1.090 165 H CA 1.509 57.292 56.048 -0.443 0.000 1.327 165 H CB 0.154 29.721 29.762 -0.325 0.000 1.383 165 H HN 0.443 nan 8.280 nan 0.000 0.508 166 S N 0.946 116.373 115.700 -0.455 0.000 2.359 166 S HA -0.204 4.265 4.470 -0.000 0.000 0.224 166 S C 1.920 176.226 174.600 -0.490 0.000 1.035 166 S CA 1.038 58.966 58.200 -0.454 0.000 1.018 166 S CB -0.201 62.666 63.200 -0.555 0.000 0.876 166 S HN 0.393 nan 8.310 nan 0.000 0.448 167 Q N 1.246 120.647 119.800 -0.665 0.000 2.364 167 Q HA 0.164 4.504 4.340 -0.000 0.000 0.207 167 Q C 1.004 176.769 176.000 -0.393 0.000 0.970 167 Q CA 0.748 56.203 55.803 -0.581 0.000 0.888 167 Q CB -0.135 28.155 28.738 -0.747 0.000 0.951 167 Q HN 0.604 nan 8.270 nan 0.000 0.469 168 K N 0.773 120.955 120.400 -0.363 0.000 2.772 168 K HA 0.300 4.620 4.320 -0.000 0.000 0.312 168 K C 0.583 177.039 176.600 -0.242 0.000 0.981 168 K CA -0.502 55.620 56.287 -0.274 0.000 1.289 168 K CB 0.264 32.612 32.500 -0.254 0.000 1.516 168 K HN -0.054 nan 8.250 nan 0.000 0.674 169 R N 1.415 121.769 120.500 -0.244 0.000 2.549 169 R HA 0.147 4.487 4.340 -0.000 0.000 0.267 169 R C 0.468 176.663 176.300 -0.174 0.000 1.045 169 R CA -0.611 55.339 56.100 -0.250 0.000 1.115 169 R CB 0.375 30.412 30.300 -0.438 0.000 1.121 169 R HN 0.490 nan 8.270 nan 0.000 0.543 170 N N 1.977 120.602 118.700 -0.124 0.000 2.497 170 N HA 0.015 4.755 4.740 -0.000 0.000 0.268 170 N C -1.841 173.650 175.510 -0.032 0.000 1.171 170 N CA -1.322 51.686 53.050 -0.071 0.000 0.948 170 N CB 1.204 39.666 38.487 -0.041 0.000 1.069 170 N HN 0.230 nan 8.380 nan 0.000 0.460 171 P HA -0.172 nan 4.420 nan 0.000 0.218 171 P C 0.776 178.071 177.300 -0.009 0.000 1.146 171 P CA 1.426 64.501 63.100 -0.042 0.000 0.820 171 P CB 0.322 31.985 31.700 -0.061 0.000 0.778 172 Q N -1.447 118.354 119.800 0.000 0.000 2.548 172 Q HA -0.005 4.335 4.340 -0.000 0.000 0.230 172 Q C 1.615 177.630 176.000 0.024 0.000 0.899 172 Q CA 1.121 56.926 55.803 0.004 0.000 0.936 172 Q CB -0.015 28.721 28.738 -0.002 0.000 1.114 172 Q HN 0.197 nan 8.270 nan 0.000 0.606 173 T N -2.867 111.705 114.554 0.031 0.000 3.100 173 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 173 T C 0.366 175.125 174.700 0.097 0.000 1.118 173 T CA 0.701 62.826 62.100 0.042 0.000 1.058 173 T CB -0.174 68.705 68.868 0.019 0.000 0.953 173 T HN 0.566 nan 8.240 nan 0.000 0.515 174 H N 0.087 119.130 119.070 -0.045 0.000 2.971 174 H HA -0.137 4.419 4.556 -0.001 0.000 0.281 174 H C -0.493 174.808 175.328 -0.046 0.000 1.131 174 H CA 0.684 56.702 56.048 -0.051 0.000 1.166 174 H CB -2.269 27.467 29.762 -0.043 0.000 1.311 174 H HN 0.576 nan 8.280 nan 0.000 0.349 175 L N -0.364 120.808 121.223 -0.085 0.000 2.331 175 L HA 0.411 4.750 4.340 -0.000 0.000 0.268 175 L C 0.808 177.602 176.870 -0.127 0.000 1.015 175 L CA -1.291 53.485 54.840 -0.107 0.000 0.807 175 L CB 0.765 42.798 42.059 -0.044 0.000 1.293 175 L HN -0.117 nan 8.230 nan 0.000 0.451 176 K N 1.362 121.696 120.400 -0.109 0.000 2.382 176 K HA 0.113 4.433 4.320 -0.000 0.000 0.275 176 K C -0.921 175.637 176.600 -0.070 0.000 1.009 176 K CA 0.105 56.333 56.287 -0.098 0.000 0.970 176 K CB 0.554 33.015 32.500 -0.064 0.000 0.934 176 K HN 0.489 nan 8.250 nan 0.000 0.479 177 D N 3.740 124.095 120.400 -0.074 0.000 2.542 177 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 177 D C -1.870 174.417 176.300 -0.022 0.000 1.222 177 D CA -1.888 52.085 54.000 -0.045 0.000 0.895 177 D CB 1.705 42.475 40.800 -0.050 0.000 1.207 177 D HN 0.085 nan 8.370 nan 0.000 0.558 178 P HA -0.042 nan 4.420 nan 0.000 0.226 178 P C 0.814 178.243 177.300 0.216 0.000 1.153 178 P CA 0.427 63.623 63.100 0.160 0.000 0.777 178 P CB 0.862 32.635 31.700 0.122 0.000 0.794 179 D N -0.517 119.948 120.400 0.109 0.000 2.117 179 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 179 D C 2.071 178.423 176.300 0.088 0.000 0.982 179 D CA 1.167 55.229 54.000 0.103 0.000 0.828 179 D CB -0.230 40.615 40.800 0.076 0.000 0.967 179 D HN 0.173 nan 8.370 nan 0.000 0.464 180 M N -0.002 119.609 119.600 0.019 0.000 2.123 180 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 180 M C 2.369 178.605 176.300 -0.107 0.000 1.069 180 M CA 0.659 55.942 55.300 -0.029 0.000 1.133 180 M CB -0.261 32.284 32.600 -0.092 0.000 1.356 180 M HN -0.132 nan 8.290 nan 0.000 0.415 181 V N 0.138 119.913 119.914 -0.231 0.000 2.215 181 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 181 V C 1.958 177.731 176.094 -0.535 0.000 1.054 181 V CA 2.428 64.377 62.300 -0.585 0.000 1.012 181 V CB -1.154 30.269 31.823 -0.666 0.000 0.639 181 V HN 0.545 nan 8.190 nan 0.000 0.448 182 W N -0.017 121.324 121.300 0.068 0.000 2.354 182 W HA -0.146 4.513 4.660 -0.000 0.000 0.315 182 W C 2.491 179.084 176.519 0.123 0.000 1.206 182 W CA 1.307 58.762 57.345 0.183 0.000 1.290 182 W CB -0.756 28.790 29.460 0.144 0.000 1.152 182 W HN 0.271 nan 8.180 nan 0.000 0.489 183 D N 0.036 120.597 120.400 0.268 0.000 2.157 183 D HA -0.305 4.334 4.640 -0.000 0.000 0.191 183 D C 1.817 178.244 176.300 0.212 0.000 1.004 183 D CA 1.819 55.943 54.000 0.207 0.000 0.854 183 D CB -0.645 40.273 40.800 0.196 0.000 0.936 183 D HN 0.045 nan 8.370 nan 0.000 0.446 184 F N -0.018 119.960 119.950 0.046 0.000 2.051 184 F HA -0.155 4.372 4.527 -0.001 0.000 0.296 184 F C 2.048 177.943 175.800 0.159 0.000 1.122 184 F CA 1.551 59.570 58.000 0.032 0.000 1.201 184 F CB -0.761 38.173 39.000 -0.111 0.000 0.978 184 F HN 0.065 nan 8.300 nan 0.000 0.472 185 W N 1.117 122.360 121.300 -0.094 0.000 2.350 185 W HA -0.167 4.493 4.660 -0.001 0.000 0.289 185 W C 2.755 179.204 176.519 -0.118 0.000 1.215 185 W CA 1.543 58.797 57.345 -0.153 0.000 1.236 185 W CB -1.601 27.882 29.460 0.039 0.000 1.130 185 W HN 0.084 nan 8.180 nan 0.000 0.541 186 S N 0.616 116.442 115.700 0.210 0.000 2.338 186 S HA -0.146 4.324 4.470 -0.000 0.000 0.218 186 S C 1.886 176.483 174.600 -0.006 0.000 1.032 186 S CA 1.340 59.585 58.200 0.075 0.000 0.999 186 S CB -0.909 62.349 63.200 0.095 0.000 0.905 186 S HN 0.163 nan 8.310 nan 0.000 0.439 187 L N 0.485 121.707 121.223 -0.001 0.000 2.549 187 L HA 0.047 4.386 4.340 -0.000 0.000 0.229 187 L C 0.799 177.610 176.870 -0.099 0.000 1.158 187 L CA 0.674 55.500 54.840 -0.023 0.000 0.842 187 L CB -0.302 41.769 42.059 0.020 0.000 0.952 187 L HN 0.014 nan 8.230 nan 0.000 0.452 188 R N 0.305 120.695 120.500 -0.184 0.000 2.513 188 R HA 0.223 4.563 4.340 -0.000 0.000 0.283 188 R C -1.905 174.303 176.300 -0.152 0.000 1.535 188 R CA -1.377 54.585 56.100 -0.230 0.000 1.315 188 R CB 1.159 31.134 30.300 -0.543 0.000 1.163 188 R HN -0.119 nan 8.270 nan 0.000 0.573 189 P HA -0.136 nan 4.420 nan 0.000 0.222 189 P C 0.938 178.188 177.300 -0.083 0.000 1.153 189 P CA 0.852 63.889 63.100 -0.105 0.000 0.798 189 P CB 0.359 32.002 31.700 -0.094 0.000 0.796 190 E N 1.423 121.587 120.200 -0.060 0.000 2.333 190 E HA -0.167 4.182 4.350 -0.000 0.000 0.200 190 E C 1.579 178.147 176.600 -0.055 0.000 1.010 190 E CA 1.735 58.112 56.400 -0.038 0.000 0.841 190 E CB -1.085 28.610 29.700 -0.008 0.000 0.757 190 E HN 0.363 nan 8.360 nan 0.000 0.508 191 S N 0.870 116.523 115.700 -0.078 0.000 2.481 191 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 191 S C 2.170 176.666 174.600 -0.172 0.000 0.996 191 S CA 0.402 58.532 58.200 -0.116 0.000 0.942 191 S CB -0.662 62.499 63.200 -0.065 0.000 0.768 191 S HN 0.252 nan 8.310 nan 0.000 0.520 192 L N 1.086 122.250 121.223 -0.098 0.000 2.030 192 L HA -0.298 4.042 4.340 -0.000 0.000 0.222 192 L C 2.848 179.756 176.870 0.063 0.000 1.082 192 L CA 2.431 57.273 54.840 0.003 0.000 0.785 192 L CB -1.010 41.062 42.059 0.021 0.000 0.895 192 L HN 0.532 nan 8.230 nan 0.000 0.439 193 H N -1.187 117.818 119.070 -0.109 0.000 2.289 193 H HA -0.232 4.324 4.556 -0.001 0.000 0.296 193 H C 2.462 177.634 175.328 -0.261 0.000 1.091 193 H CA 1.496 57.452 56.048 -0.154 0.000 1.274 193 H CB 0.303 29.956 29.762 -0.183 0.000 1.364 193 H HN 0.297 nan 8.280 nan 0.000 0.490 194 Q N 0.300 119.883 119.800 -0.362 0.000 2.083 194 Q HA -0.083 4.256 4.340 -0.000 0.000 0.198 194 Q C 2.624 178.341 176.000 -0.472 0.000 0.969 194 Q CA 0.953 56.346 55.803 -0.683 0.000 0.838 194 Q CB -0.099 27.857 28.738 -1.303 0.000 0.900 194 Q HN 0.375 nan 8.270 nan 0.000 0.436 195 V N 0.573 120.288 119.914 -0.332 0.000 2.392 195 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 195 V C 2.340 178.597 176.094 0.271 0.000 1.059 195 V CA 1.934 64.199 62.300 -0.059 0.000 1.051 195 V CB -0.689 30.997 31.823 -0.227 0.000 0.658 195 V HN 0.236 nan 8.190 nan 0.000 0.455 196 S N -0.339 115.499 115.700 0.231 0.000 2.348 196 S HA -0.165 4.304 4.470 -0.000 0.000 0.221 196 S C 1.790 176.609 174.600 0.364 0.000 1.033 196 S CA 1.747 60.174 58.200 0.379 0.000 1.010 196 S CB -0.483 62.993 63.200 0.460 0.000 0.891 196 S HN 0.558 nan 8.310 nan 0.000 0.442 197 F N 2.409 122.278 119.950 -0.136 0.000 2.091 197 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 197 F C 1.982 177.792 175.800 0.017 0.000 1.103 197 F CA 1.144 59.021 58.000 -0.206 0.000 1.228 197 F CB -0.760 37.937 39.000 -0.506 0.000 0.984 197 F HN 0.147 nan 8.300 nan 0.000 0.477 198 L N -0.115 121.303 121.223 0.325 0.000 1.956 198 L HA -0.241 4.098 4.340 -0.000 0.000 0.216 198 L C 2.119 179.050 176.870 0.102 0.000 1.073 198 L CA 2.093 57.053 54.840 0.200 0.000 0.762 198 L CB -1.344 40.771 42.059 0.093 0.000 0.889 198 L HN 0.107 nan 8.230 nan 0.000 0.433 199 F N 0.070 120.140 119.950 0.201 0.000 2.664 199 F HA -0.061 4.466 4.527 -0.001 0.000 0.297 199 F C 1.978 177.862 175.800 0.140 0.000 1.164 199 F CA 0.689 58.796 58.000 0.179 0.000 1.472 199 F CB -0.904 38.206 39.000 0.184 0.000 1.108 199 F HN 0.288 nan 8.300 nan 0.000 0.596 200 S N -0.048 115.808 115.700 0.259 0.000 2.602 200 S HA -0.037 4.433 4.470 -0.000 0.000 0.257 200 S C 1.352 176.005 174.600 0.089 0.000 1.250 200 S CA -0.074 58.217 58.200 0.151 0.000 0.986 200 S CB 0.484 63.762 63.200 0.129 0.000 1.040 200 S HN 0.162 nan 8.310 nan 0.000 0.562 201 D N 0.317 120.731 120.400 0.024 0.000 2.178 201 D HA 0.047 4.687 4.640 -0.000 0.000 0.202 201 D C 2.094 178.423 176.300 0.048 0.000 0.974 201 D CA 0.768 54.783 54.000 0.025 0.000 0.841 201 D CB -0.068 40.724 40.800 -0.012 0.000 0.953 201 D HN 0.322 nan 8.370 nan 0.000 0.478 202 R N 0.511 121.028 120.500 0.030 0.000 2.293 202 R HA -0.000 4.340 4.340 -0.000 0.000 0.219 202 R C 2.127 178.532 176.300 0.176 0.000 1.091 202 R CA 0.738 56.895 56.100 0.096 0.000 1.004 202 R CB -1.100 29.223 30.300 0.038 0.000 0.865 202 R HN 0.228 nan 8.270 nan 0.000 0.469 203 G N 1.277 110.164 108.800 0.145 0.000 2.507 203 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.221 203 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.221 203 G C 0.875 175.851 174.900 0.125 0.000 1.119 203 G CA 0.518 45.697 45.100 0.132 0.000 0.751 203 G HN 0.332 nan 8.290 nan 0.000 0.574 204 I N 1.411 122.051 120.570 0.116 0.000 2.698 204 I HA 0.246 4.415 4.170 -0.000 0.000 0.276 204 I C -2.591 173.598 176.117 0.120 0.000 1.166 204 I CA -2.017 59.349 61.300 0.108 0.000 1.101 204 I CB 2.141 40.187 38.000 0.077 0.000 1.305 204 I HN -0.136 nan 8.210 nan 0.000 0.526 205 P HA 0.096 nan 4.420 nan 0.000 0.271 205 P C 0.020 177.400 177.300 0.134 0.000 1.244 205 P CA 0.071 63.269 63.100 0.163 0.000 0.793 205 P CB 1.212 33.032 31.700 0.200 0.000 0.984 206 D N -0.304 120.183 120.400 0.145 0.000 1.850 206 D HA 0.083 4.723 4.640 -0.000 0.000 0.296 206 D C 1.496 177.790 176.300 -0.009 0.000 1.035 206 D CA 1.392 55.474 54.000 0.136 0.000 0.860 206 D CB -0.728 40.161 40.800 0.149 0.000 1.144 206 D HN 0.451 nan 8.370 nan 0.000 0.423 207 G N -1.382 107.271 108.800 -0.245 0.000 2.582 207 G HA2 0.118 4.077 3.960 -0.000 0.000 0.232 207 G HA3 0.118 4.077 3.960 -0.000 0.000 0.232 207 G C -0.688 173.949 174.900 -0.438 0.000 1.458 207 G CA -0.295 44.526 45.100 -0.465 0.000 1.062 207 G HN 0.411 nan 8.290 nan 0.000 0.566 208 H N 1.120 119.951 119.070 -0.400 0.000 2.702 208 H HA 0.461 5.017 4.556 -0.000 0.000 0.252 208 H C -0.203 174.812 175.328 -0.522 0.000 1.493 208 H CA 0.025 55.633 56.048 -0.733 0.000 1.273 208 H CB -0.432 28.484 29.762 -1.409 0.000 1.537 208 H HN 0.422 nan 8.280 nan 0.000 0.547 209 R N 1.475 121.926 120.500 -0.082 0.000 6.822 209 R HA 0.016 4.356 4.340 -0.000 0.000 0.254 209 R C -1.552 174.788 176.300 0.068 0.000 0.870 209 R CA -0.905 55.194 56.100 -0.000 0.000 1.744 209 R CB -0.038 30.142 30.300 -0.200 0.000 1.170 209 R HN 0.712 nan 8.270 nan 0.000 0.829 210 H N 2.024 121.122 119.070 0.047 0.000 3.194 210 H HA -0.121 4.434 4.556 -0.001 0.000 0.347 210 H C -0.440 174.994 175.328 0.177 0.000 1.106 210 H CA 1.127 57.229 56.048 0.090 0.000 1.110 210 H CB -1.147 28.645 29.762 0.050 0.000 1.586 210 H HN 0.843 nan 8.280 nan 0.000 0.391 211 M N 1.100 120.951 119.600 0.419 0.000 2.913 211 M HA 0.170 4.650 4.480 -0.000 0.000 0.233 211 M C -2.028 174.593 176.300 0.535 0.000 0.802 211 M CA -0.450 55.104 55.300 0.422 0.000 0.845 211 M CB 1.527 34.364 32.600 0.395 0.000 1.644 211 M HN 0.229 nan 8.290 nan 0.000 0.596 212 D N 1.438 122.023 120.400 0.307 0.000 2.332 212 D HA 0.822 5.462 4.640 -0.000 0.000 0.252 212 D C -0.249 175.834 176.300 -0.362 0.000 1.050 212 D CA 0.368 54.383 54.000 0.026 0.000 0.970 212 D CB 2.115 42.821 40.800 -0.157 0.000 1.141 212 D HN 0.778 nan 8.370 nan 0.000 0.485 213 G N 0.235 108.316 108.800 -1.198 0.000 2.542 213 G HA2 0.553 4.513 3.960 -0.000 0.000 0.311 213 G HA3 0.553 4.513 3.960 -0.000 0.000 0.311 213 G C -1.716 171.906 174.900 -2.130 0.000 1.298 213 G CA -0.395 43.542 45.100 -1.938 0.000 0.973 213 G HN 0.250 nan 8.290 nan 0.000 0.487 214 Y N 0.407 120.236 120.300 -0.786 0.000 2.406 214 Y HA 0.461 5.010 4.550 -0.001 0.000 0.340 214 Y C 1.285 177.073 175.900 -0.187 0.000 0.975 214 Y CA -0.321 57.537 58.100 -0.403 0.000 1.056 214 Y CB 2.588 40.905 38.460 -0.238 0.000 1.210 214 Y HN 0.634 nan 8.280 nan 0.000 0.448 215 G N 0.404 109.263 108.800 0.099 0.000 2.470 215 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.220 215 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.220 215 G C 1.361 176.336 174.900 0.125 0.000 1.121 215 G CA 1.268 46.441 45.100 0.123 0.000 0.766 215 G HN 0.806 nan 8.290 nan 0.000 0.553 216 S N -1.124 114.571 115.700 -0.009 0.000 3.844 216 S HA -0.291 4.179 4.470 -0.000 0.000 0.256 216 S C 1.032 175.530 174.600 -0.169 0.000 1.740 216 S CA 1.258 59.358 58.200 -0.166 0.000 3.913 216 S CB -1.815 61.214 63.200 -0.285 0.000 0.658 216 S HN 0.635 nan 8.310 nan 0.000 0.463 217 H N 1.913 121.006 119.070 0.038 0.000 2.730 217 H HA 0.330 4.886 4.556 -0.000 0.000 0.376 217 H C 0.631 175.869 175.328 -0.149 0.000 1.299 217 H CA 1.216 57.167 56.048 -0.161 0.000 1.447 217 H CB -0.171 29.318 29.762 -0.455 0.000 1.493 217 H HN 0.527 nan 8.280 nan 0.000 0.619 218 T N 2.072 116.525 114.554 -0.169 0.000 2.909 218 T HA 0.367 4.717 4.350 -0.000 0.000 0.286 218 T C 0.003 174.544 174.700 -0.265 0.000 1.002 218 T CA -0.201 61.803 62.100 -0.161 0.000 1.074 218 T CB 0.379 69.216 68.868 -0.051 0.000 0.984 218 T HN 0.225 nan 8.240 nan 0.000 0.495 219 F N 0.533 120.467 119.950 -0.027 0.000 2.979 219 F HA 0.703 5.229 4.527 -0.001 0.000 0.370 219 F C 0.344 176.254 175.800 0.183 0.000 1.320 219 F CA -1.185 56.858 58.000 0.072 0.000 1.095 219 F CB 1.145 40.265 39.000 0.201 0.000 1.553 219 F HN 0.242 nan 8.300 nan 0.000 0.493 220 K N 0.826 121.487 120.400 0.435 0.000 2.498 220 K HA 0.673 4.992 4.320 -0.000 0.000 0.254 220 K C -2.142 174.594 176.600 0.227 0.000 0.933 220 K CA -0.434 56.081 56.287 0.380 0.000 0.806 220 K CB 2.037 34.762 32.500 0.374 0.000 1.301 220 K HN 0.560 nan 8.250 nan 0.000 0.432 221 L N 3.232 124.545 121.223 0.149 0.000 2.362 221 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 221 L C -0.957 175.936 176.870 0.037 0.000 1.002 221 L CA -1.193 53.700 54.840 0.087 0.000 0.818 221 L CB 2.187 44.289 42.059 0.072 0.000 1.298 221 L HN 0.296 nan 8.230 nan 0.000 0.420 222 V N 1.458 121.386 119.914 0.024 0.000 2.588 222 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 222 V C -0.619 175.482 176.094 0.011 0.000 1.042 222 V CA -0.865 61.426 62.300 -0.015 0.000 0.877 222 V CB 1.946 33.766 31.823 -0.005 0.000 0.996 222 V HN 0.903 nan 8.190 nan 0.000 0.425 223 N N 3.092 121.788 118.700 -0.006 0.000 2.485 223 N HA 0.551 5.291 4.740 -0.000 0.000 0.280 223 N C 0.813 176.323 175.510 0.000 0.000 1.205 223 N CA -0.260 52.788 53.050 -0.002 0.000 0.959 223 N CB 1.193 39.660 38.487 -0.033 0.000 1.206 223 N HN 0.665 nan 8.380 nan 0.000 0.545 224 A N -0.953 121.869 122.820 0.002 0.000 2.292 224 A HA -0.097 4.223 4.320 -0.000 0.000 0.209 224 A C 0.176 177.761 177.584 0.001 0.000 1.209 224 A CA 0.962 53.002 52.037 0.005 0.000 0.746 224 A CB -0.677 18.327 19.000 0.007 0.000 0.764 224 A HN 0.659 nan 8.150 nan 0.000 0.492 225 D N -1.727 118.670 120.400 -0.006 0.000 2.599 225 D HA 0.295 4.935 4.640 -0.000 0.000 0.249 225 D C 1.283 177.582 176.300 -0.002 0.000 1.313 225 D CA 0.683 54.678 54.000 -0.008 0.000 0.815 225 D CB 0.204 40.992 40.800 -0.020 0.000 1.077 225 D HN 0.430 nan 8.370 nan 0.000 0.492 226 G N 1.683 110.492 108.800 0.015 0.000 2.205 226 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.269 226 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.269 226 G C 0.148 175.076 174.900 0.047 0.000 0.977 226 G CA 0.382 45.515 45.100 0.056 0.000 0.652 226 G HN 0.417 nan 8.290 nan 0.000 0.539 227 E N 0.781 120.962 120.200 -0.032 0.000 2.223 227 E HA 0.588 4.938 4.350 -0.000 0.000 0.282 227 E C 0.510 177.005 176.600 -0.175 0.000 1.046 227 E CA 0.182 56.526 56.400 -0.094 0.000 0.857 227 E CB 1.156 30.808 29.700 -0.081 0.000 1.055 227 E HN 0.618 nan 8.360 nan 0.000 0.409 228 A N 3.011 125.607 122.820 -0.373 0.000 2.306 228 A HA 0.711 5.030 4.320 -0.000 0.000 0.330 228 A C -0.287 177.236 177.584 -0.101 0.000 1.146 228 A CA -0.678 51.124 52.037 -0.391 0.000 0.827 228 A CB 1.149 19.548 19.000 -1.001 0.000 1.178 228 A HN 0.559 nan 8.150 nan 0.000 0.490 229 V N -1.134 118.808 119.914 0.048 0.000 3.087 229 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 229 V C -1.571 174.592 176.094 0.114 0.000 1.187 229 V CA -1.019 61.347 62.300 0.110 0.000 0.999 229 V CB 1.209 33.149 31.823 0.195 0.000 1.049 229 V HN 0.760 nan 8.190 nan 0.000 0.431 230 Y N 2.120 122.515 120.300 0.159 0.000 2.354 230 Y HA 0.863 5.412 4.550 -0.001 0.000 0.322 230 Y C 0.752 176.809 175.900 0.262 0.000 1.253 230 Y CA -0.495 57.717 58.100 0.186 0.000 1.272 230 Y CB 1.482 40.051 38.460 0.182 0.000 1.255 230 Y HN 1.308 nan 8.280 nan 0.000 0.500 231 C N 0.403 119.949 119.300 0.410 0.000 3.312 231 C HA 0.728 5.188 4.460 -0.000 0.000 0.332 231 C C -1.643 173.153 174.990 -0.323 0.000 1.340 231 C CA -1.387 57.677 59.018 0.078 0.000 1.265 231 C CB 1.927 29.547 27.740 -0.200 0.000 1.563 231 C HN 0.705 nan 8.230 nan 0.000 0.471 232 K N 1.154 121.238 120.400 -0.527 0.000 2.345 232 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 232 K C -1.381 174.913 176.600 -0.509 0.000 0.934 232 K CA -0.196 55.740 56.287 -0.585 0.000 0.801 232 K CB 1.563 33.600 32.500 -0.772 0.000 1.137 232 K HN 0.722 nan 8.250 nan 0.000 0.424 233 F N 2.314 122.069 119.950 -0.324 0.000 2.385 233 F HA 0.298 4.824 4.527 -0.001 0.000 0.336 233 F C 0.902 176.533 175.800 -0.281 0.000 1.100 233 F CA 0.094 57.974 58.000 -0.201 0.000 1.116 233 F CB 0.862 39.753 39.000 -0.182 0.000 1.166 233 F HN 0.275 nan 8.300 nan 0.000 0.511 234 H N 2.648 121.954 119.070 0.394 0.000 2.947 234 H HA 0.251 4.807 4.556 -0.000 0.000 0.354 234 H C -1.580 173.954 175.328 0.344 0.000 1.085 234 H CA -0.757 55.487 56.048 0.326 0.000 1.253 234 H CB 1.865 31.860 29.762 0.390 0.000 1.757 234 H HN 0.571 nan 8.280 nan 0.000 0.523 235 Y N 0.259 120.573 120.300 0.023 0.000 2.445 235 Y HA 0.412 4.961 4.550 -0.001 0.000 0.332 235 Y C -0.258 175.679 175.900 0.061 0.000 1.037 235 Y CA -1.184 56.894 58.100 -0.036 0.000 1.296 235 Y CB 0.421 38.744 38.460 -0.228 0.000 1.099 235 Y HN 0.162 nan 8.280 nan 0.000 0.496 236 K N 1.597 122.153 120.400 0.259 0.000 2.218 236 K HA 0.260 4.579 4.320 -0.000 0.000 0.276 236 K C 0.410 177.217 176.600 0.346 0.000 1.022 236 K CA -0.513 55.942 56.287 0.280 0.000 0.946 236 K CB 1.437 34.150 32.500 0.354 0.000 1.000 236 K HN 0.781 nan 8.250 nan 0.000 0.468 237 T N 0.698 115.430 114.554 0.297 0.000 2.926 237 T HA -0.010 4.340 4.350 -0.000 0.000 0.307 237 T C 0.360 175.015 174.700 -0.076 0.000 1.059 237 T CA -0.107 61.989 62.100 -0.007 0.000 1.122 237 T CB 0.344 69.260 68.868 0.080 0.000 0.972 237 T HN 0.415 nan 8.240 nan 0.000 0.545 238 D N 1.500 121.753 120.400 -0.244 0.000 2.349 238 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 238 D C 1.354 177.582 176.300 -0.120 0.000 1.063 238 D CA 0.220 54.145 54.000 -0.124 0.000 0.847 238 D CB 0.351 41.077 40.800 -0.124 0.000 0.933 238 D HN 0.577 nan 8.370 nan 0.000 0.513 239 Q N 0.119 119.829 119.800 -0.149 0.000 2.204 239 Q HA 0.290 4.630 4.340 -0.000 0.000 0.209 239 Q C 0.662 176.537 176.000 -0.208 0.000 0.861 239 Q CA -0.221 55.510 55.803 -0.120 0.000 0.971 239 Q CB 0.059 28.802 28.738 0.008 0.000 1.095 239 Q HN 0.033 nan 8.270 nan 0.000 0.486 240 G N 2.344 111.072 108.800 -0.121 0.000 3.255 240 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.673 240 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.673 240 G C -0.313 174.504 174.900 -0.139 0.000 0.995 240 G CA -0.673 44.362 45.100 -0.107 0.000 0.988 240 G HN 0.311 nan 8.290 nan 0.000 0.540 241 I N 1.761 122.324 120.570 -0.011 0.000 3.045 241 I HA 0.050 4.220 4.170 -0.000 0.000 0.306 241 I C 0.958 177.073 176.117 -0.003 0.000 1.232 241 I CA 1.390 62.718 61.300 0.047 0.000 1.415 241 I CB 0.396 38.447 38.000 0.084 0.000 1.364 241 I HN 0.574 nan 8.210 nan 0.000 0.538 242 K N 6.646 127.077 120.400 0.052 0.000 2.541 242 K HA 0.472 4.792 4.320 -0.000 0.000 0.250 242 K C -0.966 175.729 176.600 0.158 0.000 0.950 242 K CA -0.592 55.733 56.287 0.064 0.000 0.805 242 K CB 1.037 33.538 32.500 0.002 0.000 1.166 242 K HN 0.660 nan 8.250 nan 0.000 0.430 243 N N 3.063 121.827 118.700 0.106 0.000 2.518 243 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 243 N C -0.914 174.646 175.510 0.084 0.000 1.230 243 N CA -0.920 52.194 53.050 0.106 0.000 0.941 243 N CB 1.358 39.894 38.487 0.082 0.000 1.219 243 N HN 0.192 nan 8.380 nan 0.000 0.560 244 L N 0.542 121.806 121.223 0.069 0.000 2.331 244 L HA 0.366 4.705 4.340 -0.000 0.000 0.275 244 L C 0.444 177.330 176.870 0.027 0.000 1.022 244 L CA -0.553 54.308 54.840 0.034 0.000 0.812 244 L CB 1.795 43.857 42.059 0.005 0.000 1.257 244 L HN 0.528 nan 8.230 nan 0.000 0.435 245 S N 0.533 116.241 115.700 0.012 0.000 2.603 245 S HA 0.159 4.629 4.470 -0.000 0.000 0.268 245 S C 1.162 175.777 174.600 0.025 0.000 1.317 245 S CA -0.734 57.478 58.200 0.019 0.000 1.012 245 S CB 1.430 64.637 63.200 0.012 0.000 0.926 245 S HN 0.362 nan 8.310 nan 0.000 0.539 246 V N 3.988 123.928 119.914 0.043 0.000 2.255 246 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 246 V C 2.530 178.654 176.094 0.050 0.000 1.051 246 V CA 2.501 64.837 62.300 0.060 0.000 1.018 246 V CB -1.261 30.612 31.823 0.083 0.000 0.641 246 V HN 1.009 nan 8.190 nan 0.000 0.445 247 E N 0.446 120.671 120.200 0.042 0.000 2.047 247 E HA -0.259 4.091 4.350 -0.000 0.000 0.191 247 E C 1.732 178.343 176.600 0.018 0.000 0.987 247 E CA 1.728 58.151 56.400 0.038 0.000 0.799 247 E CB -0.588 29.133 29.700 0.035 0.000 0.752 247 E HN 0.596 nan 8.360 nan 0.000 0.449 248 D N 1.773 122.172 120.400 -0.002 0.000 2.156 248 D HA -0.224 4.415 4.640 -0.000 0.000 0.190 248 D C 2.078 178.336 176.300 -0.070 0.000 0.998 248 D CA 2.577 56.553 54.000 -0.039 0.000 0.842 248 D CB -0.408 40.364 40.800 -0.047 0.000 0.974 248 D HN 0.384 nan 8.370 nan 0.000 0.447 249 A N 0.283 123.065 122.820 -0.063 0.000 2.024 249 A HA -0.074 4.245 4.320 -0.000 0.000 0.220 249 A C 2.176 179.743 177.584 -0.028 0.000 1.164 249 A CA 2.101 54.091 52.037 -0.078 0.000 0.643 249 A CB -0.828 18.155 19.000 -0.028 0.000 0.806 249 A HN 0.273 nan 8.150 nan 0.000 0.451 250 A N 0.455 123.284 122.820 0.015 0.000 2.015 250 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 250 A C 2.169 179.815 177.584 0.103 0.000 1.163 250 A CA 1.526 53.599 52.037 0.059 0.000 0.646 250 A CB -0.359 18.682 19.000 0.068 0.000 0.806 250 A HN 0.762 nan 8.150 nan 0.000 0.448 251 R N -0.845 119.695 120.500 0.068 0.000 2.105 251 R HA 0.281 4.621 4.340 -0.000 0.000 0.214 251 R C 1.746 177.965 176.300 -0.136 0.000 1.091 251 R CA 0.754 56.920 56.100 0.110 0.000 1.007 251 R CB -0.709 29.630 30.300 0.066 0.000 0.912 251 R HN 0.304 nan 8.270 nan 0.000 0.450 252 L N 1.471 122.601 121.223 -0.155 0.000 2.129 252 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 252 L C 2.805 179.592 176.870 -0.139 0.000 1.087 252 L CA 1.249 55.955 54.840 -0.222 0.000 0.757 252 L CB -0.588 41.265 42.059 -0.343 0.000 0.896 252 L HN 0.465 nan 8.230 nan 0.000 0.434 253 A N 0.207 123.004 122.820 -0.039 0.000 1.927 253 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 253 A C 2.105 179.732 177.584 0.073 0.000 1.185 253 A CA 2.369 54.432 52.037 0.043 0.000 0.639 253 A CB -0.776 18.283 19.000 0.097 0.000 0.820 253 A HN 0.730 nan 8.150 nan 0.000 0.451 254 H N -2.646 116.424 119.070 -0.000 0.000 2.729 254 H HA 0.272 4.828 4.556 -0.001 0.000 0.263 254 H C 1.463 176.793 175.328 0.004 0.000 0.961 254 H CA 0.600 56.651 56.048 0.005 0.000 1.217 254 H CB -0.211 29.554 29.762 0.005 0.000 1.447 254 H HN 0.570 nan 8.280 nan 0.000 0.496 255 E N 0.891 120.683 120.200 -0.680 0.000 2.028 255 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 255 E C -0.143 176.357 176.600 -0.167 0.000 0.988 255 E CA 1.354 57.489 56.400 -0.441 0.000 0.799 255 E CB 0.211 29.677 29.700 -0.391 0.000 0.755 255 E HN 0.322 nan 8.360 nan 0.000 0.447 256 D N -1.018 119.316 120.400 -0.110 0.000 2.381 256 D HA 0.084 4.724 4.640 -0.000 0.000 0.245 256 D C -2.132 174.190 176.300 0.036 0.000 1.297 256 D CA -1.739 52.256 54.000 -0.007 0.000 0.931 256 D CB 1.227 42.061 40.800 0.055 0.000 1.334 256 D HN -0.214 nan 8.370 nan 0.000 0.535 257 P HA -0.037 nan 4.420 nan 0.000 0.220 257 P C 0.071 177.415 177.300 0.074 0.000 1.148 257 P CA 0.751 63.882 63.100 0.052 0.000 0.803 257 P CB 0.459 32.184 31.700 0.043 0.000 0.782 258 D N -1.570 118.868 120.400 0.062 0.000 2.395 258 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 258 D C 1.419 177.757 176.300 0.063 0.000 1.146 258 D CA -0.455 53.575 54.000 0.051 0.000 0.830 258 D CB -0.757 40.044 40.800 0.003 0.000 0.958 258 D HN 0.102 nan 8.370 nan 0.000 0.501 259 Y N 2.251 122.531 120.300 -0.033 0.000 2.062 259 Y HA -0.330 4.220 4.550 -0.001 0.000 0.276 259 Y C 2.245 178.097 175.900 -0.081 0.000 1.189 259 Y CA 2.273 60.340 58.100 -0.055 0.000 1.130 259 Y CB -0.565 37.857 38.460 -0.064 0.000 0.959 259 Y HN 0.089 nan 8.280 nan 0.000 0.499 260 G N 0.609 109.289 108.800 -0.200 0.000 2.480 260 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 260 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 260 G C 1.655 176.439 174.900 -0.193 0.000 1.200 260 G CA 1.093 45.943 45.100 -0.417 0.000 0.782 260 G HN 0.400 nan 8.290 nan 0.000 0.554 261 L N 0.777 122.005 121.223 0.008 0.000 2.034 261 L HA -0.187 4.152 4.340 -0.000 0.000 0.217 261 L C 2.852 179.750 176.870 0.047 0.000 1.077 261 L CA 2.355 57.246 54.840 0.084 0.000 0.769 261 L CB -1.019 41.074 42.059 0.056 0.000 0.890 261 L HN 0.336 nan 8.230 nan 0.000 0.435 262 R N 0.038 120.513 120.500 -0.043 0.000 2.070 262 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 262 R C 2.235 178.508 176.300 -0.044 0.000 1.137 262 R CA 1.881 57.962 56.100 -0.031 0.000 0.945 262 R CB -0.483 29.779 30.300 -0.063 0.000 0.845 262 R HN 0.357 nan 8.270 nan 0.000 0.430 263 D N -0.097 120.162 120.400 -0.234 0.000 2.103 263 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 263 D C 1.831 178.058 176.300 -0.123 0.000 0.997 263 D CA 1.572 55.411 54.000 -0.268 0.000 0.833 263 D CB -0.078 40.402 40.800 -0.534 0.000 0.961 263 D HN 0.225 nan 8.370 nan 0.000 0.447 264 L N 0.116 121.286 121.223 -0.088 0.000 2.079 264 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 264 L C 2.263 179.190 176.870 0.096 0.000 1.081 264 L CA 1.414 56.257 54.840 0.005 0.000 0.752 264 L CB -1.014 41.083 42.059 0.063 0.000 0.896 264 L HN 0.054 nan 8.230 nan 0.000 0.433 265 F N 0.117 120.083 119.950 0.027 0.000 2.084 265 F HA -0.204 4.323 4.527 -0.001 0.000 0.296 265 F C 2.328 178.163 175.800 0.058 0.000 1.111 265 F CA 1.722 59.763 58.000 0.068 0.000 1.224 265 F CB -0.259 38.780 39.000 0.065 0.000 0.991 265 F HN 0.206 nan 8.300 nan 0.000 0.471 266 N N 0.817 119.637 118.700 0.200 0.000 2.166 266 N HA -0.158 4.581 4.740 -0.000 0.000 0.186 266 N C 1.947 177.461 175.510 0.006 0.000 1.019 266 N CA 1.294 54.408 53.050 0.107 0.000 0.856 266 N CB -0.866 37.681 38.487 0.101 0.000 0.993 266 N HN 0.408 nan 8.380 nan 0.000 0.426 267 A N 1.838 124.651 122.820 -0.013 0.000 1.841 267 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 267 A C 2.345 179.919 177.584 -0.017 0.000 1.199 267 A CA 1.165 53.185 52.037 -0.028 0.000 0.621 267 A CB -0.891 18.088 19.000 -0.034 0.000 0.835 267 A HN 0.197 nan 8.150 nan 0.000 0.445 268 I N -0.266 120.316 120.570 0.020 0.000 2.163 268 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 268 I C 2.985 179.137 176.117 0.057 0.000 1.085 268 I CA 1.223 62.600 61.300 0.128 0.000 1.347 268 I CB -0.503 37.531 38.000 0.057 0.000 1.044 268 I HN 0.406 nan 8.210 nan 0.000 0.408 269 A N 0.663 123.410 122.820 -0.122 0.000 1.978 269 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 269 A C 2.235 179.805 177.584 -0.024 0.000 1.170 269 A CA 2.376 54.343 52.037 -0.116 0.000 0.636 269 A CB -1.043 17.859 19.000 -0.163 0.000 0.810 269 A HN 0.563 nan 8.150 nan 0.000 0.448 270 T N -4.827 109.703 114.554 -0.041 0.000 3.144 270 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 270 T C 1.296 175.906 174.700 -0.150 0.000 1.089 270 T CA 1.002 63.067 62.100 -0.059 0.000 0.989 270 T CB 0.180 69.023 68.868 -0.042 0.000 0.992 270 T HN 1.687 nan 8.240 nan 0.000 0.540 271 G N 1.808 110.445 108.800 -0.272 0.000 2.175 271 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 271 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 271 G C 0.446 174.842 174.900 -0.840 0.000 0.982 271 G CA -0.016 44.680 45.100 -0.673 0.000 0.641 271 G HN 0.540 nan 8.290 nan 0.000 0.527 272 N N 0.863 119.308 118.700 -0.425 0.000 2.623 272 N HA 0.170 4.910 4.740 -0.000 0.000 0.263 272 N C -0.007 175.423 175.510 -0.133 0.000 1.218 272 N CA -0.257 52.639 53.050 -0.257 0.000 0.949 272 N CB -0.313 38.099 38.487 -0.125 0.000 1.270 272 N HN 0.354 nan 8.380 nan 0.000 0.507 273 Y N 1.306 121.594 120.300 -0.020 0.000 2.865 273 Y HA 0.009 4.559 4.550 -0.000 0.000 0.338 273 Y C -1.424 174.446 175.900 -0.051 0.000 1.269 273 Y CA -1.771 56.319 58.100 -0.018 0.000 1.585 273 Y CB -0.855 37.606 38.460 0.002 0.000 1.224 273 Y HN 0.268 nan 8.280 nan 0.000 0.554 274 P HA 0.353 nan 4.420 nan 0.000 0.276 274 P C -0.669 176.524 177.300 -0.179 0.000 1.252 274 P CA -0.494 62.516 63.100 -0.151 0.000 0.802 274 P CB 1.820 33.363 31.700 -0.262 0.000 1.035 275 S N -1.120 114.326 115.700 -0.423 0.000 2.638 275 S HA 0.741 5.210 4.470 -0.000 0.000 0.274 275 S C -1.689 172.733 174.600 -0.296 0.000 1.157 275 S CA -0.774 57.337 58.200 -0.148 0.000 0.826 275 S CB 1.500 64.693 63.200 -0.013 0.000 1.139 275 S HN 0.565 nan 8.310 nan 0.000 0.474 276 W N 0.086 121.461 121.300 0.124 0.000 3.127 276 W HA 0.468 5.128 4.660 -0.000 0.000 0.330 276 W C -1.172 175.386 176.519 0.064 0.000 1.187 276 W CA -0.708 56.716 57.345 0.132 0.000 1.198 276 W CB 2.376 31.969 29.460 0.223 0.000 1.408 276 W HN 0.653 nan 8.180 nan 0.000 0.529 277 T N 3.242 117.918 114.554 0.204 0.000 2.758 277 T HA 0.300 4.649 4.350 -0.000 0.000 0.285 277 T C -0.516 174.056 174.700 -0.214 0.000 0.981 277 T CA -0.511 61.553 62.100 -0.060 0.000 0.965 277 T CB 1.141 69.870 68.868 -0.231 0.000 0.927 277 T HN 0.124 nan 8.240 nan 0.000 0.448 278 L N 5.008 126.176 121.223 -0.092 0.000 2.331 278 L HA 0.507 4.846 4.340 -0.000 0.000 0.278 278 L C -1.373 175.406 176.870 -0.152 0.000 1.106 278 L CA -0.120 54.734 54.840 0.024 0.000 0.824 278 L CB -0.193 42.019 42.059 0.255 0.000 1.142 278 L HN 0.535 nan 8.230 nan 0.000 0.443 279 Y N 4.806 125.268 120.300 0.271 0.000 2.602 279 Y HA 0.709 5.259 4.550 -0.001 0.000 0.342 279 Y C -0.043 175.958 175.900 0.169 0.000 1.029 279 Y CA -1.135 57.082 58.100 0.194 0.000 1.080 279 Y CB 1.646 40.227 38.460 0.201 0.000 1.284 279 Y HN 0.533 nan 8.280 nan 0.000 0.485 280 I N -0.849 119.868 120.570 0.245 0.000 2.656 280 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 280 I C -1.490 174.652 176.117 0.042 0.000 1.144 280 I CA -1.102 60.200 61.300 0.003 0.000 1.038 280 I CB 2.397 40.242 38.000 -0.259 0.000 1.244 280 I HN 0.475 nan 8.210 nan 0.000 0.420 281 Q N 3.803 123.643 119.800 0.067 0.000 2.271 281 Q HA 0.649 4.989 4.340 -0.000 0.000 0.258 281 Q C -1.150 174.990 176.000 0.233 0.000 0.936 281 Q CA -0.865 55.062 55.803 0.206 0.000 0.909 281 Q CB 3.177 32.139 28.738 0.373 0.000 1.253 281 Q HN 0.586 nan 8.270 nan 0.000 0.440 282 V N 3.906 123.920 119.914 0.167 0.000 2.513 282 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 282 V C -0.455 175.714 176.094 0.124 0.000 1.035 282 V CA -0.550 61.814 62.300 0.107 0.000 0.889 282 V CB 1.806 33.525 31.823 -0.174 0.000 0.988 282 V HN 0.773 nan 8.190 nan 0.000 0.440 283 M N 4.726 124.340 119.600 0.023 0.000 2.263 283 M HA 0.449 4.929 4.480 -0.000 0.000 0.295 283 M C -0.094 176.182 176.300 -0.040 0.000 1.028 283 M CA -0.408 54.754 55.300 -0.229 0.000 0.921 283 M CB 2.139 34.082 32.600 -1.095 0.000 1.601 283 M HN 0.845 nan 8.290 nan 0.000 0.440 284 T N 0.762 115.333 114.554 0.028 0.000 2.868 284 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 284 T C 0.802 175.539 174.700 0.061 0.000 1.028 284 T CA -0.388 61.761 62.100 0.083 0.000 1.059 284 T CB 0.557 69.487 68.868 0.105 0.000 0.991 284 T HN 0.520 nan 8.240 nan 0.000 0.531 285 F N 0.950 120.819 119.950 -0.134 0.000 2.250 285 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 285 F C 2.882 178.672 175.800 -0.017 0.000 1.077 285 F CA 1.338 59.280 58.000 -0.096 0.000 1.348 285 F CB -0.907 38.017 39.000 -0.126 0.000 1.040 285 F HN 0.606 nan 8.300 nan 0.000 0.509 286 S N -0.124 115.670 115.700 0.156 0.000 2.344 286 S HA -0.206 4.263 4.470 -0.000 0.000 0.217 286 S C 1.900 176.542 174.600 0.071 0.000 1.033 286 S CA 1.503 59.759 58.200 0.093 0.000 1.017 286 S CB -0.541 62.700 63.200 0.068 0.000 0.941 286 S HN 0.425 nan 8.310 nan 0.000 0.430 287 E N 1.621 121.862 120.200 0.069 0.000 2.097 287 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 287 E C 2.316 178.941 176.600 0.041 0.000 1.000 287 E CA 1.088 57.540 56.400 0.085 0.000 0.804 287 E CB -0.366 29.417 29.700 0.138 0.000 0.740 287 E HN 0.517 nan 8.360 nan 0.000 0.454 288 A N 1.276 124.064 122.820 -0.054 0.000 1.986 288 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 288 A C 1.905 179.464 177.584 -0.043 0.000 1.171 288 A CA 1.660 53.611 52.037 -0.144 0.000 0.640 288 A CB -0.386 18.571 19.000 -0.071 0.000 0.811 288 A HN 0.226 nan 8.150 nan 0.000 0.451 289 E N -0.237 119.977 120.200 0.024 0.000 2.016 289 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 289 E C 2.111 178.735 176.600 0.041 0.000 0.985 289 E CA 1.310 57.732 56.400 0.036 0.000 0.802 289 E CB -0.377 29.355 29.700 0.052 0.000 0.762 289 E HN 0.869 nan 8.360 nan 0.000 0.448 290 I N -0.581 120.020 120.570 0.052 0.000 2.202 290 I HA -0.102 4.067 4.170 -0.000 0.000 0.242 290 I C 1.193 177.335 176.117 0.042 0.000 1.091 290 I CA 0.131 61.451 61.300 0.033 0.000 1.368 290 I CB -0.693 37.325 38.000 0.030 0.000 1.058 290 I HN -0.108 nan 8.210 nan 0.000 0.410 291 F N 5.134 125.046 119.950 -0.064 0.000 2.452 291 F HA -0.066 4.461 4.527 -0.001 0.000 0.403 291 F C -1.368 174.370 175.800 -0.103 0.000 0.972 291 F CA -1.085 56.873 58.000 -0.070 0.000 1.194 291 F CB 0.057 38.971 39.000 -0.144 0.000 0.908 291 F HN 0.047 nan 8.300 nan 0.000 0.555 292 P HA 0.005 nan 4.420 nan 0.000 0.245 292 P C -0.844 175.945 177.300 -0.851 0.000 1.212 292 P CA 0.706 63.341 63.100 -0.776 0.000 0.774 292 P CB -0.240 30.773 31.700 -1.145 0.000 0.999 293 F N -1.516 118.249 119.950 -0.307 0.000 2.598 293 F HA 0.464 4.990 4.527 -0.001 0.000 0.327 293 F C 0.546 176.446 175.800 0.167 0.000 1.057 293 F CA -3.054 54.928 58.000 -0.031 0.000 0.957 293 F CB -0.697 38.313 39.000 0.016 0.000 1.278 293 F HN -0.366 nan 8.300 nan 0.000 0.484 294 N N 3.413 122.310 118.700 0.328 0.000 2.301 294 N HA -0.002 4.738 4.740 -0.000 0.000 0.267 294 N C -1.607 173.996 175.510 0.156 0.000 1.304 294 N CA -1.195 51.950 53.050 0.159 0.000 0.851 294 N CB 0.525 39.080 38.487 0.113 0.000 1.070 294 N HN 0.339 nan 8.380 nan 0.000 0.483 295 P HA -0.025 nan 4.420 nan 0.000 0.242 295 P C 0.154 177.311 177.300 -0.239 0.000 1.197 295 P CA 0.826 63.671 63.100 -0.425 0.000 0.765 295 P CB 0.011 31.166 31.700 -0.909 0.000 0.936 296 F N -0.721 119.233 119.950 0.006 0.000 2.678 296 F HA 0.231 4.758 4.527 -0.000 0.000 0.305 296 F C 1.010 176.806 175.800 -0.007 0.000 1.090 296 F CA -1.529 56.434 58.000 -0.062 0.000 1.272 296 F CB -0.619 38.315 39.000 -0.109 0.000 1.060 296 F HN -0.096 nan 8.300 nan 0.000 0.576 297 D N 1.496 121.997 120.400 0.169 0.000 2.425 297 D HA -0.036 4.603 4.640 -0.000 0.000 0.247 297 D C 1.139 177.495 176.300 0.094 0.000 1.147 297 D CA 0.101 54.177 54.000 0.128 0.000 0.879 297 D CB 1.439 42.301 40.800 0.104 0.000 1.179 297 D HN 0.181 nan 8.370 nan 0.000 0.456 298 L N 4.097 125.377 121.223 0.096 0.000 2.418 298 L HA -0.021 4.318 4.340 -0.000 0.000 0.218 298 L C 2.121 179.003 176.870 0.020 0.000 1.125 298 L CA 1.304 56.184 54.840 0.067 0.000 0.835 298 L CB -0.374 41.767 42.059 0.136 0.000 0.953 298 L HN 0.618 nan 8.230 nan 0.000 0.454 299 T N -3.315 111.260 114.554 0.034 0.000 3.235 299 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 299 T C 0.568 175.320 174.700 0.087 0.000 1.060 299 T CA -0.345 61.771 62.100 0.026 0.000 0.949 299 T CB -0.189 68.690 68.868 0.017 0.000 1.020 299 T HN -0.044 nan 8.240 nan 0.000 0.564 300 K N 1.424 121.838 120.400 0.023 0.000 2.340 300 K HA 0.720 5.039 4.320 -0.000 0.000 0.244 300 K C -0.648 175.987 176.600 0.059 0.000 0.973 300 K CA -0.834 55.442 56.287 -0.017 0.000 0.828 300 K CB 2.472 34.903 32.500 -0.116 0.000 1.226 300 K HN 0.193 nan 8.250 nan 0.000 0.437 301 V N -2.149 117.853 119.914 0.147 0.000 2.925 301 V HA 0.602 4.721 4.120 -0.000 0.000 0.311 301 V C -1.343 175.007 176.094 0.426 0.000 1.104 301 V CA -1.123 61.276 62.300 0.165 0.000 0.954 301 V CB 1.742 33.640 31.823 0.125 0.000 1.022 301 V HN 0.555 nan 8.190 nan 0.000 0.427 302 W N 2.927 124.284 121.300 0.095 0.000 2.311 302 W HA 0.618 5.278 4.660 -0.001 0.000 0.310 302 W C -2.475 174.175 176.519 0.219 0.000 1.274 302 W CA -2.372 55.071 57.345 0.164 0.000 1.215 302 W CB 0.072 29.489 29.460 -0.072 0.000 1.227 302 W HN 0.410 nan 8.180 nan 0.000 0.523 303 P HA 0.133 nan 4.420 nan 0.000 0.293 303 P C 0.267 177.807 177.300 0.401 0.000 1.300 303 P CA -0.292 63.075 63.100 0.445 0.000 0.792 303 P CB 0.784 32.711 31.700 0.378 0.000 0.925 304 H N 1.712 120.902 119.070 0.199 0.000 2.538 304 H HA -0.128 4.428 4.556 -0.000 0.000 0.294 304 H C 2.150 177.532 175.328 0.090 0.000 1.083 304 H CA 1.676 57.802 56.048 0.130 0.000 1.233 304 H CB -1.226 28.563 29.762 0.046 0.000 1.360 304 H HN 0.583 nan 8.280 nan 0.000 0.571 305 G N 0.811 109.752 108.800 0.235 0.000 2.511 305 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 305 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 305 G C 1.049 175.957 174.900 0.013 0.000 1.218 305 G CA 1.446 46.611 45.100 0.109 0.000 0.788 305 G HN 0.457 nan 8.290 nan 0.000 0.560 306 D N -1.479 118.878 120.400 -0.072 0.000 2.277 306 D HA 0.133 4.773 4.640 -0.000 0.000 0.209 306 D C -0.134 175.833 176.300 -0.556 0.000 0.970 306 D CA 0.345 54.117 54.000 -0.380 0.000 0.874 306 D CB 0.130 40.566 40.800 -0.606 0.000 0.982 306 D HN 0.442 nan 8.370 nan 0.000 0.504 307 Y N 1.188 121.547 120.300 0.098 0.000 2.842 307 Y HA 0.327 4.876 4.550 -0.000 0.000 0.334 307 Y C -2.377 173.579 175.900 0.093 0.000 1.019 307 Y CA -3.072 55.081 58.100 0.088 0.000 1.258 307 Y CB 0.653 39.176 38.460 0.106 0.000 1.106 307 Y HN -0.147 nan 8.280 nan 0.000 0.545 308 P HA 0.016 nan 4.420 nan 0.000 0.271 308 P C -0.270 177.072 177.300 0.071 0.000 1.216 308 P CA -0.276 62.891 63.100 0.111 0.000 0.771 308 P CB 1.459 33.206 31.700 0.078 0.000 0.864 309 L N 4.375 125.601 121.223 0.004 0.000 2.559 309 L HA -0.013 4.327 4.340 -0.000 0.000 0.274 309 L C 0.681 177.526 176.870 -0.042 0.000 1.205 309 L CA 0.871 55.662 54.840 -0.081 0.000 0.907 309 L CB -0.698 41.172 42.059 -0.314 0.000 1.153 309 L HN 0.297 nan 8.230 nan 0.000 0.490 310 I N 6.508 127.128 120.570 0.084 0.000 2.460 310 I HA 0.416 4.585 4.170 -0.000 0.000 0.298 310 I C -2.125 174.220 176.117 0.379 0.000 0.989 310 I CA -1.987 59.410 61.300 0.163 0.000 1.173 310 I CB 1.408 39.457 38.000 0.082 0.000 1.338 310 I HN 0.457 nan 8.210 nan 0.000 0.456 311 P HA 0.264 nan 4.420 nan 0.000 0.285 311 P C -0.002 177.309 177.300 0.018 0.000 1.259 311 P CA -0.160 63.103 63.100 0.271 0.000 0.794 311 P CB 1.525 33.262 31.700 0.061 0.000 0.940 312 V N 1.571 121.458 119.914 -0.045 0.000 3.029 312 V HA 0.559 4.679 4.120 -0.000 0.000 0.230 312 V C 0.928 177.109 176.094 0.145 0.000 1.254 312 V CA 1.000 63.355 62.300 0.093 0.000 1.276 312 V CB -0.104 31.819 31.823 0.166 0.000 1.080 312 V HN 0.801 nan 8.190 nan 0.000 0.495 313 G N -0.338 108.551 108.800 0.147 0.000 2.495 313 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 313 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 313 G C -2.055 172.925 174.900 0.134 0.000 1.397 313 G CA -0.574 44.593 45.100 0.111 0.000 0.790 313 G HN -0.095 nan 8.290 nan 0.000 0.486 314 K N 0.331 120.739 120.400 0.015 0.000 2.159 314 K HA 0.541 4.861 4.320 -0.000 0.000 0.266 314 K C -0.621 176.101 176.600 0.205 0.000 0.975 314 K CA -0.561 55.793 56.287 0.111 0.000 0.865 314 K CB 1.820 34.366 32.500 0.076 0.000 1.087 314 K HN 0.348 nan 8.250 nan 0.000 0.446 315 L N 3.346 124.729 121.223 0.265 0.000 2.276 315 L HA 0.371 4.711 4.340 -0.000 0.000 0.286 315 L C -0.523 176.459 176.870 0.186 0.000 1.024 315 L CA -0.981 54.005 54.840 0.242 0.000 0.826 315 L CB 1.376 43.600 42.059 0.274 0.000 1.211 315 L HN 0.105 nan 8.230 nan 0.000 0.422 316 V N 5.328 125.157 119.914 -0.142 0.000 2.495 316 V HA 0.425 4.544 4.120 -0.000 0.000 0.298 316 V C -0.043 175.912 176.094 -0.232 0.000 1.031 316 V CA -0.477 61.660 62.300 -0.272 0.000 0.871 316 V CB 2.198 33.552 31.823 -0.782 0.000 0.988 316 V HN 0.523 nan 8.190 nan 0.000 0.432 317 L N 5.673 126.897 121.223 0.002 0.000 2.324 317 L HA 0.490 4.830 4.340 -0.000 0.000 0.274 317 L C 0.529 177.351 176.870 -0.081 0.000 1.012 317 L CA -0.302 54.556 54.840 0.030 0.000 0.859 317 L CB 1.132 43.327 42.059 0.227 0.000 1.224 317 L HN 0.830 nan 8.230 nan 0.000 0.429 318 N N 2.485 121.011 118.700 -0.290 0.000 2.177 318 N HA 0.087 4.826 4.740 -0.000 0.000 0.218 318 N C 0.140 175.413 175.510 -0.395 0.000 1.182 318 N CA -0.365 52.202 53.050 -0.806 0.000 0.882 318 N CB 0.778 38.553 38.487 -1.185 0.000 1.052 318 N HN 0.455 nan 8.380 nan 0.000 0.519 319 R N 0.138 120.582 120.500 -0.093 0.000 2.686 319 R HA 0.380 4.719 4.340 -0.000 0.000 0.283 319 R C -1.286 175.083 176.300 0.116 0.000 0.978 319 R CA -0.583 55.519 56.100 0.004 0.000 0.897 319 R CB 1.251 31.564 30.300 0.021 0.000 1.192 319 R HN -0.037 nan 8.270 nan 0.000 0.457 320 N N 2.527 121.260 118.700 0.055 0.000 2.466 320 N HA 0.432 5.171 4.740 -0.000 0.000 0.294 320 N C -2.548 173.080 175.510 0.197 0.000 1.129 320 N CA -1.765 51.351 53.050 0.110 0.000 0.931 320 N CB 1.576 39.975 38.487 -0.145 0.000 1.193 320 N HN 0.367 nan 8.380 nan 0.000 0.500 321 P HA 0.121 nan 4.420 nan 0.000 0.276 321 P C 0.812 178.248 177.300 0.227 0.000 1.230 321 P CA -0.328 62.934 63.100 0.270 0.000 0.776 321 P CB 1.033 32.960 31.700 0.378 0.000 0.888 322 V N 1.912 121.887 119.914 0.101 0.000 2.273 322 V HA -0.066 4.053 4.120 -0.000 0.000 0.242 322 V C 1.089 177.280 176.094 0.161 0.000 1.035 322 V CA 1.502 63.881 62.300 0.131 0.000 1.013 322 V CB -0.505 31.355 31.823 0.063 0.000 0.652 322 V HN 0.677 nan 8.190 nan 0.000 0.452 323 N N -1.038 117.742 118.700 0.133 0.000 2.476 323 N HA 0.084 4.823 4.740 -0.000 0.000 0.257 323 N C 0.441 176.078 175.510 0.212 0.000 0.970 323 N CA -0.328 52.818 53.050 0.160 0.000 0.938 323 N CB 1.532 40.094 38.487 0.125 0.000 1.144 323 N HN 0.312 nan 8.380 nan 0.000 0.500 324 Y N 5.207 125.587 120.300 0.133 0.000 2.097 324 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 324 Y C 1.730 177.710 175.900 0.133 0.000 1.152 324 Y CA 1.882 60.065 58.100 0.139 0.000 1.136 324 Y CB -0.378 38.151 38.460 0.115 0.000 0.975 324 Y HN 0.642 nan 8.280 nan 0.000 0.498 325 F N 0.446 120.553 119.950 0.262 0.000 2.069 325 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 325 F C 2.384 178.184 175.800 -0.000 0.000 1.113 325 F CA 2.094 60.172 58.000 0.130 0.000 1.214 325 F CB -0.894 38.183 39.000 0.129 0.000 0.978 325 F HN 0.120 nan 8.300 nan 0.000 0.474 326 A N -0.154 122.800 122.820 0.224 0.000 1.902 326 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 326 A C 2.007 179.572 177.584 -0.033 0.000 1.181 326 A CA 2.055 54.156 52.037 0.106 0.000 0.623 326 A CB -0.762 18.322 19.000 0.140 0.000 0.818 326 A HN 0.613 nan 8.150 nan 0.000 0.443 327 E N -1.410 118.780 120.200 -0.017 0.000 2.415 327 E HA 0.135 4.484 4.350 -0.000 0.000 0.197 327 E C 1.372 177.953 176.600 -0.031 0.000 1.007 327 E CA 0.582 57.013 56.400 0.050 0.000 0.890 327 E CB 0.442 30.242 29.700 0.165 0.000 0.891 327 E HN 0.401 nan 8.360 nan 0.000 0.496 328 V N 0.087 119.819 119.914 -0.303 0.000 2.948 328 V HA -0.050 4.069 4.120 -0.000 0.000 0.234 328 V C 1.957 177.754 176.094 -0.495 0.000 1.205 328 V CA 0.623 62.645 62.300 -0.464 0.000 1.234 328 V CB 0.260 31.583 31.823 -0.834 0.000 1.020 328 V HN 0.003 nan 8.190 nan 0.000 0.491 329 E N 1.295 121.117 120.200 -0.631 0.000 2.038 329 E HA -0.257 4.092 4.350 -0.000 0.000 0.195 329 E C 2.087 178.396 176.600 -0.485 0.000 1.000 329 E CA 1.851 57.955 56.400 -0.494 0.000 0.803 329 E CB -0.283 29.055 29.700 -0.604 0.000 0.750 329 E HN 0.597 nan 8.360 nan 0.000 0.448 330 Q N -0.380 119.075 119.800 -0.575 0.000 2.515 330 Q HA 0.049 4.389 4.340 -0.000 0.000 0.212 330 Q C 0.050 175.845 176.000 -0.342 0.000 0.970 330 Q CA -0.250 55.295 55.803 -0.430 0.000 0.941 330 Q CB -0.049 28.474 28.738 -0.358 0.000 0.998 330 Q HN 0.291 nan 8.270 nan 0.000 0.518 331 L N 1.123 122.136 121.223 -0.351 0.000 2.499 331 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 331 L C -0.284 176.275 176.870 -0.519 0.000 1.195 331 L CA -0.343 54.239 54.840 -0.431 0.000 0.882 331 L CB 0.503 42.312 42.059 -0.417 0.000 1.133 331 L HN 0.031 nan 8.230 nan 0.000 0.483 332 A N 5.245 127.658 122.820 -0.679 0.000 2.359 332 A HA 0.717 5.037 4.320 -0.000 0.000 0.303 332 A C -1.259 175.983 177.584 -0.570 0.000 1.066 332 A CA -0.423 51.133 52.037 -0.801 0.000 0.730 332 A CB 0.696 19.023 19.000 -1.123 0.000 1.211 332 A HN 0.502 nan 8.150 nan 0.000 0.439 333 F N 1.490 121.449 119.950 0.016 0.000 2.482 333 F HA 0.451 4.978 4.527 -0.001 0.000 0.331 333 F C -0.261 175.654 175.800 0.192 0.000 1.115 333 F CA -0.403 57.615 58.000 0.031 0.000 0.955 333 F CB 2.324 41.258 39.000 -0.111 0.000 1.136 333 F HN 0.445 nan 8.300 nan 0.000 0.452 334 D N 5.167 125.696 120.400 0.216 0.000 2.471 334 D HA 0.226 4.865 4.640 -0.000 0.000 0.245 334 D C -2.064 174.200 176.300 -0.061 0.000 1.116 334 D CA -1.443 52.613 54.000 0.092 0.000 0.853 334 D CB 2.116 43.024 40.800 0.181 0.000 1.123 334 D HN 0.156 nan 8.370 nan 0.000 0.540 335 P HA -0.163 nan 4.420 nan 0.000 0.218 335 P C 1.361 178.643 177.300 -0.030 0.000 1.146 335 P CA 1.057 64.046 63.100 -0.184 0.000 0.813 335 P CB 0.224 31.706 31.700 -0.363 0.000 0.778 336 S N -2.057 113.623 115.700 -0.034 0.000 2.547 336 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 336 S C 0.816 175.445 174.600 0.049 0.000 0.980 336 S CA 0.349 58.559 58.200 0.018 0.000 0.941 336 S CB -1.333 61.885 63.200 0.030 0.000 0.763 336 S HN 0.244 nan 8.310 nan 0.000 0.532 337 N N 1.756 120.495 118.700 0.063 0.000 2.605 337 N HA 0.345 5.085 4.740 -0.000 0.000 0.258 337 N C -1.063 174.523 175.510 0.127 0.000 1.156 337 N CA 0.085 53.180 53.050 0.076 0.000 1.008 337 N CB 0.143 38.670 38.487 0.066 0.000 1.354 337 N HN 0.360 nan 8.380 nan 0.000 0.509 338 M N 2.453 122.092 119.600 0.066 0.000 2.142 338 M HA 0.402 4.881 4.480 -0.000 0.000 0.299 338 M C -2.458 173.790 176.300 -0.087 0.000 0.960 338 M CA -1.821 53.473 55.300 -0.009 0.000 0.920 338 M CB 1.973 34.579 32.600 0.010 0.000 1.541 338 M HN 0.145 nan 8.290 nan 0.000 0.429 339 P HA 0.291 nan 4.420 nan 0.000 0.274 339 P C -2.632 174.575 177.300 -0.154 0.000 1.260 339 P CA -1.085 61.919 63.100 -0.160 0.000 0.793 339 P CB -0.528 31.044 31.700 -0.214 0.000 1.048 340 P HA 0.161 nan 4.420 nan 0.000 0.266 340 P C 0.760 178.013 177.300 -0.078 0.000 1.215 340 P CA 1.034 64.095 63.100 -0.065 0.000 0.763 340 P CB -0.111 31.565 31.700 -0.040 0.000 0.806 341 G N 2.969 111.742 108.800 -0.045 0.000 2.545 341 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.195 341 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.195 341 G C -0.144 174.749 174.900 -0.012 0.000 1.009 341 G CA -0.456 44.634 45.100 -0.016 0.000 0.703 341 G HN 0.459 nan 8.290 nan 0.000 0.479 342 I N 1.460 121.983 120.570 -0.078 0.000 2.465 342 I HA 0.646 4.816 4.170 -0.000 0.000 0.291 342 I C -0.452 175.685 176.117 0.035 0.000 1.014 342 I CA -0.656 60.616 61.300 -0.048 0.000 1.093 342 I CB 1.993 39.817 38.000 -0.293 0.000 1.267 342 I HN 0.090 nan 8.210 nan 0.000 0.431 343 E N 6.682 126.967 120.200 0.143 0.000 2.408 343 E HA 0.427 4.777 4.350 -0.000 0.000 0.275 343 E C -2.567 174.133 176.600 0.167 0.000 0.935 343 E CA -1.836 54.650 56.400 0.144 0.000 0.775 343 E CB 2.704 32.492 29.700 0.145 0.000 1.277 343 E HN 0.269 nan 8.360 nan 0.000 0.455 344 P HA -0.053 nan 4.420 nan 0.000 0.273 344 P C -0.525 176.704 177.300 -0.119 0.000 1.258 344 P CA -0.108 62.945 63.100 -0.078 0.000 0.802 344 P CB 0.652 32.283 31.700 -0.115 0.000 1.040 345 S N -1.233 114.266 115.700 -0.336 0.000 2.570 345 S HA 0.496 4.966 4.470 -0.000 0.000 0.286 345 S C -2.232 172.002 174.600 -0.609 0.000 1.099 345 S CA -1.726 56.179 58.200 -0.491 0.000 0.913 345 S CB 1.202 64.019 63.200 -0.638 0.000 1.085 345 S HN 0.081 nan 8.310 nan 0.000 0.480 346 P HA -0.067 nan 4.420 nan 0.000 0.229 346 P C -0.160 176.869 177.300 -0.451 0.000 1.147 346 P CA 0.719 63.432 63.100 -0.645 0.000 0.766 346 P CB -0.275 31.005 31.700 -0.701 0.000 0.775 347 D N 0.269 120.391 120.400 -0.463 0.000 2.661 347 D HA -0.122 4.517 4.640 -0.000 0.000 0.244 347 D C 1.214 177.399 176.300 -0.193 0.000 1.196 347 D CA 0.585 54.446 54.000 -0.233 0.000 0.881 347 D CB 0.475 41.101 40.800 -0.289 0.000 1.141 347 D HN 0.098 nan 8.370 nan 0.000 0.530 348 K N 3.146 123.504 120.400 -0.070 0.000 2.113 348 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 348 K C 1.774 178.346 176.600 -0.047 0.000 1.047 348 K CA 1.130 57.396 56.287 -0.035 0.000 0.928 348 K CB -0.021 32.504 32.500 0.042 0.000 0.716 348 K HN 0.394 nan 8.250 nan 0.000 0.446 349 M N 0.717 120.298 119.600 -0.031 0.000 2.077 349 M HA -0.133 4.346 4.480 -0.000 0.000 0.261 349 M C 1.897 178.068 176.300 -0.215 0.000 1.070 349 M CA 1.223 56.513 55.300 -0.016 0.000 1.125 349 M CB -0.511 32.175 32.600 0.142 0.000 1.339 349 M HN 0.085 nan 8.290 nan 0.000 0.409 350 L N 0.473 121.373 121.223 -0.537 0.000 1.933 350 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 350 L C 2.245 178.884 176.870 -0.384 0.000 1.078 350 L CA 2.053 56.404 54.840 -0.814 0.000 0.773 350 L CB -1.408 40.078 42.059 -0.954 0.000 0.890 350 L HN 0.415 nan 8.230 nan 0.000 0.434 351 Q N -0.126 119.495 119.800 -0.298 0.000 2.146 351 Q HA -0.297 4.043 4.340 -0.000 0.000 0.217 351 Q C 2.061 178.008 176.000 -0.088 0.000 1.023 351 Q CA 2.294 57.991 55.803 -0.176 0.000 0.903 351 Q CB -1.554 27.091 28.738 -0.155 0.000 0.990 351 Q HN 0.757 nan 8.270 nan 0.000 0.413 352 G N 0.714 109.474 108.800 -0.065 0.000 2.476 352 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.218 352 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.218 352 G C 1.515 176.453 174.900 0.063 0.000 1.164 352 G CA 0.987 46.101 45.100 0.022 0.000 0.768 352 G HN 0.330 nan 8.290 nan 0.000 0.560 353 R N -0.219 120.275 120.500 -0.010 0.000 2.159 353 R HA 0.075 4.414 4.340 -0.000 0.000 0.237 353 R C 2.496 178.852 176.300 0.094 0.000 1.131 353 R CA 0.556 56.714 56.100 0.097 0.000 0.982 353 R CB -0.419 29.863 30.300 -0.030 0.000 0.868 353 R HN 0.342 nan 8.270 nan 0.000 0.453 354 L N -0.307 120.920 121.223 0.006 0.000 2.349 354 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 354 L C 1.937 178.885 176.870 0.130 0.000 1.130 354 L CA 1.109 55.964 54.840 0.025 0.000 0.791 354 L CB -0.183 41.870 42.059 -0.010 0.000 0.918 354 L HN 0.222 nan 8.230 nan 0.000 0.444 355 F N -0.710 119.245 119.950 0.009 0.000 2.490 355 F HA 0.216 4.743 4.527 -0.000 0.000 0.280 355 F C 2.384 178.187 175.800 0.004 0.000 1.030 355 F CA 0.666 58.670 58.000 0.007 0.000 1.367 355 F CB -0.188 38.805 39.000 -0.012 0.000 1.131 355 F HN -0.118 nan 8.300 nan 0.000 0.632 356 A N 0.823 123.450 122.820 -0.322 0.000 1.884 356 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 356 A C 1.950 179.197 177.584 -0.562 0.000 1.197 356 A CA 2.300 54.005 52.037 -0.554 0.000 0.637 356 A CB -1.718 17.095 19.000 -0.310 0.000 0.827 356 A HN 0.604 nan 8.150 nan 0.000 0.450 357 Y N 0.148 120.190 120.300 -0.430 0.000 2.070 357 Y HA -0.136 4.414 4.550 -0.001 0.000 0.280 357 Y C 0.008 175.446 175.900 -0.770 0.000 1.148 357 Y CA 2.253 60.008 58.100 -0.575 0.000 1.125 357 Y CB -1.823 36.410 38.460 -0.379 0.000 0.975 357 Y HN 0.319 nan 8.280 nan 0.000 0.492 358 P HA -0.110 nan 4.420 nan 0.000 0.216 358 P C 1.004 178.189 177.300 -0.191 0.000 1.153 358 P CA 2.005 65.056 63.100 -0.081 0.000 0.844 358 P CB -0.013 31.755 31.700 0.113 0.000 0.787 359 D N -1.188 119.008 120.400 -0.340 0.000 2.106 359 D HA -0.187 4.452 4.640 -0.000 0.000 0.191 359 D C 2.020 178.153 176.300 -0.278 0.000 0.997 359 D CA 1.835 55.607 54.000 -0.381 0.000 0.834 359 D CB -0.772 39.458 40.800 -0.950 0.000 0.956 359 D HN -0.014 nan 8.370 nan 0.000 0.448 360 T N -1.976 112.355 114.554 -0.373 0.000 2.904 360 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 360 T C 1.549 176.167 174.700 -0.136 0.000 1.059 360 T CA 1.243 63.212 62.100 -0.219 0.000 1.137 360 T CB -0.379 68.320 68.868 -0.282 0.000 0.879 360 T HN 0.358 nan 8.240 nan 0.000 0.467 361 H N 0.116 118.980 119.070 -0.344 0.000 2.387 361 H HA 0.050 4.606 4.556 -0.001 0.000 0.299 361 H C 2.578 177.621 175.328 -0.475 0.000 1.090 361 H CA 0.934 56.612 56.048 -0.617 0.000 1.332 361 H CB 0.156 29.117 29.762 -1.335 0.000 1.386 361 H HN 0.239 nan 8.280 nan 0.000 0.516 362 R N -0.457 119.985 120.500 -0.096 0.000 2.189 362 R HA -0.124 4.215 4.340 -0.000 0.000 0.223 362 R C 1.957 178.299 176.300 0.070 0.000 1.092 362 R CA 1.220 57.376 56.100 0.093 0.000 0.989 362 R CB -0.070 30.321 30.300 0.151 0.000 0.876 362 R HN 0.471 nan 8.270 nan 0.000 0.457 363 H N 0.413 119.454 119.070 -0.050 0.000 2.320 363 H HA 0.101 4.657 4.556 -0.001 0.000 0.309 363 H C 2.104 177.410 175.328 -0.037 0.000 1.057 363 H CA 1.210 57.235 56.048 -0.039 0.000 1.374 363 H CB 0.111 29.839 29.762 -0.057 0.000 1.421 363 H HN -0.109 nan 8.280 nan 0.000 0.532 364 R N -0.280 120.011 120.500 -0.349 0.000 2.075 364 R HA -0.008 4.331 4.340 -0.000 0.000 0.232 364 R C 1.804 177.973 176.300 -0.218 0.000 1.126 364 R CA 1.759 57.648 56.100 -0.353 0.000 0.963 364 R CB 0.021 30.223 30.300 -0.163 0.000 0.858 364 R HN 0.415 nan 8.270 nan 0.000 0.435 365 L N -1.582 119.545 121.223 -0.161 0.000 2.425 365 L HA 0.351 4.691 4.340 -0.000 0.000 0.215 365 L C 0.689 177.554 176.870 -0.009 0.000 1.065 365 L CA 0.231 55.014 54.840 -0.094 0.000 0.842 365 L CB 0.732 42.719 42.059 -0.120 0.000 1.033 365 L HN 0.422 nan 8.230 nan 0.000 0.474 366 G N -0.612 108.200 108.800 0.020 0.000 2.428 366 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.681 366 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.681 366 G C -2.637 172.366 174.900 0.172 0.000 1.340 366 G CA -0.756 44.388 45.100 0.073 0.000 0.915 366 G HN -0.219 nan 8.290 nan 0.000 0.645 367 P HA -0.103 nan 4.420 nan 0.000 0.216 367 P C 1.160 178.534 177.300 0.124 0.000 1.157 367 P CA 1.397 64.584 63.100 0.145 0.000 0.880 367 P CB 0.082 31.833 31.700 0.084 0.000 0.791 368 N N -0.845 117.897 118.700 0.070 0.000 2.410 368 N HA -0.004 4.735 4.740 -0.000 0.000 0.231 368 N C 1.069 176.569 175.510 -0.017 0.000 1.172 368 N CA -0.054 52.992 53.050 -0.007 0.000 0.849 368 N CB -0.684 37.800 38.487 -0.006 0.000 1.116 368 N HN 0.397 nan 8.380 nan 0.000 0.485 369 Y N -0.499 119.793 120.300 -0.014 0.000 2.256 369 Y HA -0.076 4.473 4.550 -0.001 0.000 0.288 369 Y C 1.555 177.424 175.900 -0.051 0.000 1.155 369 Y CA 0.910 58.984 58.100 -0.043 0.000 1.203 369 Y CB -0.658 37.765 38.460 -0.061 0.000 0.980 369 Y HN 0.007 nan 8.280 nan 0.000 0.530 370 L N 0.543 121.391 121.223 -0.625 0.000 2.633 370 L HA -0.104 4.235 4.340 -0.000 0.000 0.235 370 L C 1.796 178.571 176.870 -0.158 0.000 1.163 370 L CA 0.956 55.556 54.840 -0.401 0.000 0.859 370 L CB -0.526 41.263 42.059 -0.449 0.000 0.973 370 L HN 0.400 nan 8.230 nan 0.000 0.451 371 Q N -0.445 119.289 119.800 -0.110 0.000 2.282 371 Q HA 0.237 4.576 4.340 -0.000 0.000 0.206 371 Q C 0.389 176.377 176.000 -0.021 0.000 0.878 371 Q CA -0.170 55.602 55.803 -0.051 0.000 0.944 371 Q CB 0.719 29.431 28.738 -0.043 0.000 1.100 371 Q HN 0.455 nan 8.270 nan 0.000 0.509 372 I N 1.972 122.535 120.570 -0.011 0.000 2.496 372 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 372 I C -1.584 174.531 176.117 -0.002 0.000 1.080 372 I CA -1.817 59.482 61.300 -0.001 0.000 1.404 372 I CB 0.912 38.912 38.000 -0.001 0.000 1.403 372 I HN -0.043 nan 8.210 nan 0.000 0.539 373 P HA -0.288 nan 4.420 nan 0.000 0.216 373 P C 1.601 178.907 177.300 0.010 0.000 1.151 373 P CA 1.750 64.833 63.100 -0.029 0.000 0.953 373 P CB -0.114 31.552 31.700 -0.057 0.000 0.789 374 V N -3.468 116.464 119.914 0.030 0.000 3.026 374 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 374 V C 1.553 177.751 176.094 0.175 0.000 1.121 374 V CA 2.011 64.389 62.300 0.130 0.000 1.142 374 V CB -1.249 30.648 31.823 0.123 0.000 0.730 374 V HN 0.109 nan 8.190 nan 0.000 0.503 375 N N -0.594 118.153 118.700 0.077 0.000 2.322 375 N HA 0.120 4.859 4.740 -0.000 0.000 0.181 375 N C 0.832 176.401 175.510 0.097 0.000 1.088 375 N CA 0.674 53.742 53.050 0.030 0.000 0.885 375 N CB 0.387 38.860 38.487 -0.022 0.000 1.013 375 N HN 0.586 nan 8.380 nan 0.000 0.472 376 C N 3.963 123.346 119.300 0.138 0.000 2.657 376 C HA 0.149 4.609 4.460 -0.000 0.000 0.420 376 C C -1.919 173.228 174.990 0.262 0.000 1.323 376 C CA -0.944 58.156 59.018 0.137 0.000 1.894 376 C CB 0.172 27.974 27.740 0.104 0.000 2.681 376 C HN 0.221 nan 8.230 nan 0.000 0.613 377 P HA 0.159 nan 4.420 nan 0.000 0.219 377 P C -0.101 177.249 177.300 0.084 0.000 1.832 377 P CA -0.063 63.111 63.100 0.123 0.000 1.014 377 P CB -0.728 30.993 31.700 0.036 0.000 1.939 378 Y N 0.328 120.662 120.300 0.057 0.000 2.403 378 Y HA 0.034 4.583 4.550 -0.000 0.000 0.291 378 Y C 1.398 177.292 175.900 -0.011 0.000 1.143 378 Y CA 0.553 58.640 58.100 -0.021 0.000 1.257 378 Y CB -0.585 37.814 38.460 -0.102 0.000 0.984 378 Y HN -0.064 nan 8.280 nan 0.000 0.550 379 R N 1.238 121.542 120.500 -0.327 0.000 2.449 379 R HA 0.513 4.853 4.340 -0.000 0.000 0.262 379 R C -0.146 176.113 176.300 -0.068 0.000 1.006 379 R CA 0.475 56.470 56.100 -0.175 0.000 1.104 379 R CB 0.085 30.228 30.300 -0.261 0.000 1.206 379 R HN 0.478 nan 8.270 nan 0.000 0.538 380 A N 0.751 123.549 122.820 -0.036 0.000 2.548 380 A HA 0.684 5.003 4.320 -0.000 0.000 0.282 380 A C -1.030 176.550 177.584 -0.007 0.000 1.288 380 A CA -0.726 51.300 52.037 -0.020 0.000 0.748 380 A CB 1.263 20.250 19.000 -0.023 0.000 1.339 380 A HN 0.174 nan 8.150 nan 0.000 0.475 381 R N 0.016 120.507 120.500 -0.016 0.000 2.513 381 R HA 0.483 4.822 4.340 -0.000 0.000 0.283 381 R C -1.880 174.399 176.300 -0.036 0.000 1.535 381 R CA -0.187 55.901 56.100 -0.020 0.000 1.315 381 R CB 0.339 30.626 30.300 -0.022 0.000 1.163 381 R HN 0.433 nan 8.270 nan 0.000 0.573 382 V N 3.424 123.317 119.914 -0.035 0.000 2.409 382 V HA 0.435 4.555 4.120 -0.000 0.000 0.270 382 V C 0.153 176.200 176.094 -0.078 0.000 1.019 382 V CA 0.719 62.987 62.300 -0.053 0.000 1.066 382 V CB 0.388 32.183 31.823 -0.047 0.000 1.021 382 V HN 0.789 nan 8.190 nan 0.000 0.476 383 A N 5.498 128.255 122.820 -0.106 0.000 2.381 383 A HA 0.882 5.201 4.320 -0.000 0.000 0.299 383 A C -0.341 177.104 177.584 -0.230 0.000 1.049 383 A CA -0.599 51.343 52.037 -0.160 0.000 0.715 383 A CB 1.544 20.456 19.000 -0.147 0.000 1.222 383 A HN 0.953 nan 8.150 nan 0.000 0.428 384 N N -0.323 118.181 118.700 -0.326 0.000 3.575 384 N HA 0.334 5.074 4.740 -0.000 0.000 0.343 384 N C -1.092 174.030 175.510 -0.647 0.000 1.574 384 N CA -0.558 52.233 53.050 -0.431 0.000 0.832 384 N CB 0.281 38.672 38.487 -0.161 0.000 2.151 384 N HN 0.262 nan 8.380 nan 0.000 0.552 385 Y N -0.485 119.773 120.300 -0.069 0.000 2.736 385 Y HA 0.459 5.010 4.550 0.001 0.000 0.293 385 Y C -0.388 175.509 175.900 -0.004 0.000 1.062 385 Y CA -0.449 57.633 58.100 -0.030 0.000 1.247 385 Y CB 0.395 38.844 38.460 -0.018 0.000 1.200 385 Y HN 0.222 nan 8.280 nan 0.000 0.552 386 Q N 1.131 120.960 119.800 0.048 0.000 2.282 386 Q HA 0.631 4.971 4.340 -0.000 0.000 0.260 386 Q C -0.272 175.740 176.000 0.020 0.000 0.964 386 Q CA -0.922 54.906 55.803 0.042 0.000 0.880 386 Q CB 2.031 30.778 28.738 0.014 0.000 1.286 386 Q HN 0.187 nan 8.270 nan 0.000 0.445 387 R N 1.424 121.943 120.500 0.033 0.000 2.855 387 R HA 0.385 4.725 4.340 -0.000 0.000 0.266 387 R C -0.479 175.833 176.300 0.021 0.000 1.034 387 R CA -0.610 55.503 56.100 0.022 0.000 0.944 387 R CB 0.995 31.316 30.300 0.036 0.000 1.219 387 R HN 0.738 nan 8.270 nan 0.000 0.474 388 D N -0.028 120.381 120.400 0.015 0.000 3.245 388 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 388 D C 0.437 176.746 176.300 0.015 0.000 1.370 388 D CA 2.254 56.264 54.000 0.015 0.000 1.087 388 D CB -1.003 39.810 40.800 0.021 0.000 0.612 388 D HN 0.880 nan 8.370 nan 0.000 0.704 389 G N -0.725 108.087 108.800 0.020 0.000 2.692 389 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 389 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 389 G C -2.797 172.115 174.900 0.021 0.000 1.243 389 G CA -0.259 44.856 45.100 0.024 0.000 0.782 389 G HN 0.529 nan 8.290 nan 0.000 0.625 390 P HA 0.296 nan 4.420 nan 0.000 0.270 390 P C 0.876 178.187 177.300 0.020 0.000 1.223 390 P CA 0.130 63.243 63.100 0.021 0.000 0.785 390 P CB 0.420 32.134 31.700 0.024 0.000 0.923 391 M N -1.956 117.653 119.600 0.016 0.000 2.253 391 M HA -0.167 4.313 4.480 -0.000 0.000 0.199 391 M C -0.020 176.287 176.300 0.011 0.000 0.342 391 M CA 0.016 55.325 55.300 0.015 0.000 0.417 391 M CB -2.738 29.874 32.600 0.019 0.000 1.338 391 M HN 0.436 nan 8.290 nan 0.000 0.920 392 C N 2.290 121.595 119.300 0.008 0.000 2.657 392 C HA 0.293 4.753 4.460 -0.000 0.000 0.404 392 C C 1.181 176.171 174.990 -0.001 0.000 1.369 392 C CA -0.486 58.533 59.018 0.002 0.000 1.665 392 C CB -0.361 27.380 27.740 0.002 0.000 2.453 392 C HN 0.534 nan 8.230 nan 0.000 0.599 393 M N 6.596 126.193 119.600 -0.005 0.000 2.310 393 M HA 0.495 4.975 4.480 -0.000 0.000 0.241 393 M C 0.973 177.266 176.300 -0.011 0.000 1.162 393 M CA -0.230 55.066 55.300 -0.007 0.000 0.958 393 M CB 0.364 32.959 32.600 -0.008 0.000 1.348 393 M HN 0.716 nan 8.290 nan 0.000 0.541 394 M N -0.015 119.578 119.600 -0.013 0.000 7.319 394 M HA -0.301 4.178 4.480 -0.000 0.000 0.307 394 M C 0.142 176.434 176.300 -0.013 0.000 0.480 394 M CA 1.580 56.871 55.300 -0.015 0.000 1.311 394 M CB -1.857 30.731 32.600 -0.020 0.000 0.421 394 M HN 0.822 nan 8.290 nan 0.000 0.740 395 D N 0.135 120.525 120.400 -0.016 0.000 2.582 395 D HA 0.244 4.884 4.640 -0.000 0.000 0.246 395 D C 0.300 176.591 176.300 -0.015 0.000 1.334 395 D CA 0.595 54.587 54.000 -0.013 0.000 0.805 395 D CB -0.110 40.681 40.800 -0.014 0.000 1.087 395 D HN 0.606 nan 8.370 nan 0.000 0.499 396 N N 1.683 120.373 118.700 -0.017 0.000 2.708 396 N HA -0.278 4.461 4.740 -0.000 0.000 0.251 396 N C -0.480 175.015 175.510 -0.025 0.000 1.123 396 N CA 1.563 54.603 53.050 -0.017 0.000 0.739 396 N CB -0.927 37.556 38.487 -0.007 0.000 1.113 396 N HN 0.393 nan 8.380 nan 0.000 0.561 397 Q N -3.903 115.878 119.800 -0.033 0.000 2.493 397 Q HA -0.161 4.179 4.340 -0.000 0.000 0.260 397 Q C 0.872 176.850 176.000 -0.036 0.000 0.873 397 Q CA 0.896 56.671 55.803 -0.046 0.000 1.150 397 Q CB -1.907 26.789 28.738 -0.070 0.000 1.393 397 Q HN 1.023 nan 8.270 nan 0.000 0.607 398 G N -0.508 108.278 108.800 -0.023 0.000 2.581 398 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.289 398 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.289 398 G C 0.667 175.560 174.900 -0.011 0.000 1.303 398 G CA 0.308 45.399 45.100 -0.015 0.000 0.931 398 G HN 0.845 nan 8.290 nan 0.000 0.555 399 G N 0.317 109.113 108.800 -0.006 0.000 2.916 399 G HA2 0.522 4.482 3.960 -0.000 0.000 0.205 399 G HA3 0.522 4.482 3.960 -0.000 0.000 0.205 399 G C 0.937 175.836 174.900 -0.001 0.000 1.163 399 G CA 1.351 46.450 45.100 -0.002 0.000 0.821 399 G HN 1.864 nan 8.290 nan 0.000 0.515 400 A N 0.723 123.538 122.820 -0.008 0.000 2.483 400 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 400 A C -1.806 175.785 177.584 0.012 0.000 1.070 400 A CA -0.800 51.231 52.037 -0.010 0.000 0.770 400 A CB 0.191 19.160 19.000 -0.052 0.000 1.008 400 A HN 0.203 nan 8.150 nan 0.000 0.497 401 P HA 0.085 nan 4.420 nan 0.000 0.266 401 P C -0.035 177.335 177.300 0.117 0.000 1.195 401 P CA 0.305 63.430 63.100 0.041 0.000 0.768 401 P CB 0.270 31.955 31.700 -0.026 0.000 0.838 402 N N 0.938 119.769 118.700 0.218 0.000 2.282 402 N HA 0.120 4.859 4.740 -0.000 0.000 0.240 402 N C -0.811 174.935 175.510 0.393 0.000 1.182 402 N CA -0.616 52.638 53.050 0.339 0.000 0.874 402 N CB -0.013 38.614 38.487 0.233 0.000 1.126 402 N HN 0.341 nan 8.380 nan 0.000 0.516 403 Y N -2.526 117.887 120.300 0.189 0.000 2.442 403 Y HA 0.609 5.158 4.550 -0.001 0.000 0.344 403 Y C -1.689 174.068 175.900 -0.237 0.000 0.976 403 Y CA -2.010 56.073 58.100 -0.028 0.000 1.040 403 Y CB 0.592 39.057 38.460 0.009 0.000 1.228 403 Y HN -0.063 nan 8.280 nan 0.000 0.451 404 Y N 5.702 125.647 120.300 -0.591 0.000 2.364 404 Y HA 0.712 5.263 4.550 0.001 0.000 0.340 404 Y C -2.238 173.543 175.900 -0.198 0.000 0.975 404 Y CA -2.799 54.923 58.100 -0.629 0.000 1.089 404 Y CB 1.498 39.423 38.460 -0.892 0.000 1.192 404 Y HN 0.763 nan 8.280 nan 0.000 0.454 405 P HA 0.393 nan 4.420 nan 0.000 0.279 405 P C -1.716 175.460 177.300 -0.207 0.000 1.282 405 P CA -0.448 62.308 63.100 -0.574 0.000 0.788 405 P CB 1.353 32.757 31.700 -0.493 0.000 1.139 406 N N -3.519 115.087 118.700 -0.157 0.000 3.127 406 N HA 0.236 4.976 4.740 -0.000 0.000 0.239 406 N C -1.455 174.083 175.510 0.046 0.000 1.407 406 N CA -0.853 52.206 53.050 0.014 0.000 0.891 406 N CB 0.397 38.686 38.487 -0.331 0.000 1.447 406 N HN 0.083 nan 8.380 nan 0.000 0.507 407 S N 0.255 116.016 115.700 0.103 0.000 2.449 407 S HA 0.387 4.856 4.470 -0.000 0.000 0.237 407 S C -1.064 173.190 174.600 -0.577 0.000 1.214 407 S CA -0.409 57.658 58.200 -0.222 0.000 1.226 407 S CB -0.999 62.008 63.200 -0.323 0.000 0.904 407 S HN 0.503 nan 8.310 nan 0.000 0.490 408 F N 0.606 120.564 119.950 0.015 0.000 2.777 408 F HA 0.285 4.812 4.527 -0.001 0.000 0.361 408 F C 0.957 176.767 175.800 0.016 0.000 1.254 408 F CA -0.583 57.431 58.000 0.024 0.000 1.181 408 F CB 0.019 39.045 39.000 0.043 0.000 1.082 408 F HN 0.168 nan 8.300 nan 0.000 0.510 409 S N 0.336 116.089 115.700 0.089 0.000 3.476 409 S HA -0.203 4.267 4.470 -0.000 0.000 0.309 409 S C 0.739 175.388 174.600 0.082 0.000 1.222 409 S CA 0.370 58.610 58.200 0.066 0.000 0.922 409 S CB -1.562 61.667 63.200 0.047 0.000 1.023 409 S HN 0.619 nan 8.310 nan 0.000 0.591 410 A N 1.357 124.254 122.820 0.129 0.000 2.386 410 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 410 A C -1.836 175.819 177.584 0.118 0.000 1.089 410 A CA -1.111 50.996 52.037 0.116 0.000 0.790 410 A CB -0.307 18.846 19.000 0.255 0.000 1.042 410 A HN 0.201 nan 8.150 nan 0.000 0.497 411 P HA -0.008 nan 4.420 nan 0.000 0.259 411 P C -0.563 176.779 177.300 0.069 0.000 1.163 411 P CA 0.852 63.918 63.100 -0.057 0.000 0.760 411 P CB 0.211 31.759 31.700 -0.254 0.000 0.762 412 E N 2.723 122.947 120.200 0.039 0.000 2.204 412 E HA 0.219 4.569 4.350 -0.000 0.000 0.276 412 E C 0.247 176.816 176.600 -0.051 0.000 0.974 412 E CA -0.787 55.633 56.400 0.034 0.000 0.815 412 E CB 0.716 30.409 29.700 -0.011 0.000 1.119 412 E HN 0.580 nan 8.360 nan 0.000 0.393 413 H N 0.023 119.181 119.070 0.147 0.000 2.607 413 H HA 0.125 4.680 4.556 -0.001 0.000 0.367 413 H C -0.324 175.044 175.328 0.067 0.000 1.181 413 H CA -0.634 55.454 56.048 0.067 0.000 1.402 413 H CB 0.710 30.524 29.762 0.088 0.000 1.474 413 H HN 0.282 nan 8.280 nan 0.000 0.596 414 Q N 2.969 122.968 119.800 0.332 0.000 2.372 414 Q HA 0.195 4.535 4.340 -0.000 0.000 0.259 414 Q C -1.989 174.107 176.000 0.160 0.000 0.993 414 Q CA -2.200 53.733 55.803 0.216 0.000 0.854 414 Q CB 1.522 30.318 28.738 0.097 0.000 1.231 414 Q HN 0.654 nan 8.270 nan 0.000 0.462 415 P HA -0.159 nan 4.420 nan 0.000 0.216 415 P C 1.240 178.554 177.300 0.023 0.000 1.150 415 P CA 1.001 64.122 63.100 0.036 0.000 0.837 415 P CB 0.269 32.003 31.700 0.056 0.000 0.786 416 S N 0.651 116.374 115.700 0.039 0.000 2.372 416 S HA -0.229 4.240 4.470 -0.000 0.000 0.227 416 S C 1.971 176.582 174.600 0.018 0.000 1.044 416 S CA 1.720 59.936 58.200 0.026 0.000 1.050 416 S CB -1.087 62.129 63.200 0.027 0.000 0.901 416 S HN 0.227 nan 8.310 nan 0.000 0.447 417 A N 0.790 123.622 122.820 0.019 0.000 2.255 417 A HA 0.336 4.656 4.320 -0.000 0.000 0.206 417 A C 0.836 178.425 177.584 0.007 0.000 1.193 417 A CA -0.047 51.996 52.037 0.011 0.000 0.794 417 A CB -0.565 18.442 19.000 0.011 0.000 0.794 417 A HN 0.611 nan 8.150 nan 0.000 0.481 418 L N 0.829 122.053 121.223 0.002 0.000 2.485 418 L HA 0.051 4.391 4.340 -0.000 0.000 0.275 418 L C 0.146 177.027 176.870 0.018 0.000 1.207 418 L CA -0.197 54.639 54.840 -0.006 0.000 0.855 418 L CB 0.540 42.586 42.059 -0.022 0.000 1.114 418 L HN 0.445 nan 8.230 nan 0.000 0.485 419 E N 2.521 122.735 120.200 0.023 0.000 2.366 419 E HA 0.065 4.414 4.350 -0.000 0.000 0.266 419 E C -0.241 176.407 176.600 0.079 0.000 1.051 419 E CA -0.293 56.143 56.400 0.060 0.000 0.884 419 E CB 0.420 30.153 29.700 0.055 0.000 1.006 419 E HN 0.393 nan 8.360 nan 0.000 0.417 420 H N 3.355 122.444 119.070 0.031 0.000 2.886 420 H HA 0.076 4.632 4.556 0.000 0.000 0.329 420 H C -0.488 174.866 175.328 0.044 0.000 1.044 420 H CA -0.059 56.004 56.048 0.026 0.000 1.456 420 H CB 0.475 30.257 29.762 0.034 0.000 1.464 420 H HN 0.418 nan 8.280 nan 0.000 0.573 421 R N 3.923 124.097 120.500 -0.543 0.000 2.349 421 R HA 0.318 4.658 4.340 -0.000 0.000 0.299 421 R C -0.338 175.687 176.300 -0.459 0.000 1.027 421 R CA -0.656 55.235 56.100 -0.348 0.000 0.958 421 R CB 1.184 31.362 30.300 -0.203 0.000 1.047 421 R HN 0.530 nan 8.270 nan 0.000 0.468 422 T N 0.801 115.303 114.554 -0.087 0.000 2.924 422 T HA 0.227 4.577 4.350 -0.000 0.000 0.291 422 T C -0.949 173.745 174.700 -0.010 0.000 1.045 422 T CA -0.675 61.421 62.100 -0.007 0.000 1.015 422 T CB 1.598 70.621 68.868 0.258 0.000 1.103 422 T HN 0.433 nan 8.240 nan 0.000 0.496 423 H N 0.782 119.701 119.070 -0.251 0.000 2.458 423 H HA 0.547 5.103 4.556 -0.000 0.000 0.330 423 H C -1.659 173.401 175.328 -0.446 0.000 1.111 423 H CA -0.876 55.061 56.048 -0.186 0.000 1.245 423 H CB 0.571 30.257 29.762 -0.126 0.000 1.456 423 H HN 0.452 nan 8.280 nan 0.000 0.488 424 F N 2.082 122.133 119.950 0.168 0.000 2.745 424 F HA 0.170 4.696 4.527 -0.001 0.000 0.343 424 F C 0.196 176.101 175.800 0.175 0.000 1.196 424 F CA -0.379 57.736 58.000 0.191 0.000 1.021 424 F CB 1.831 40.887 39.000 0.093 0.000 1.297 424 F HN 0.296 nan 8.300 nan 0.000 0.486 425 S N 2.160 118.080 115.700 0.366 0.000 2.593 425 S HA 0.929 5.399 4.470 -0.000 0.000 0.297 425 S C -0.208 174.508 174.600 0.193 0.000 1.112 425 S CA 0.092 58.451 58.200 0.265 0.000 1.043 425 S CB 1.574 64.914 63.200 0.234 0.000 1.054 425 S HN 1.293 nan 8.310 nan 0.000 0.516 426 G N 2.926 111.826 108.800 0.167 0.000 2.453 426 G HA2 0.100 4.059 3.960 -0.000 0.000 0.665 426 G HA3 0.100 4.059 3.960 -0.000 0.000 0.665 426 G C -1.631 173.402 174.900 0.223 0.000 1.411 426 G CA -1.071 44.127 45.100 0.163 0.000 0.889 426 G HN 0.699 nan 8.290 nan 0.000 0.651 427 D N -0.674 119.887 120.400 0.268 0.000 2.506 427 D HA 0.281 4.921 4.640 -0.000 0.000 0.234 427 D C 0.868 177.346 176.300 0.296 0.000 1.143 427 D CA 0.420 54.563 54.000 0.238 0.000 0.871 427 D CB 1.236 42.155 40.800 0.200 0.000 1.190 427 D HN 0.367 nan 8.370 nan 0.000 0.459 428 V N 4.109 124.110 119.914 0.145 0.000 2.356 428 V HA 0.225 4.344 4.120 -0.000 0.000 0.258 428 V C 0.440 176.520 176.094 -0.024 0.000 1.065 428 V CA 0.272 62.634 62.300 0.104 0.000 0.935 428 V CB -0.443 31.413 31.823 0.055 0.000 1.061 428 V HN 0.538 nan 8.190 nan 0.000 0.484 429 Q N 4.394 124.095 119.800 -0.164 0.000 2.832 429 Q HA 0.554 4.893 4.340 -0.000 0.000 0.331 429 Q C -1.050 174.639 176.000 -0.517 0.000 0.833 429 Q CA -1.267 54.312 55.803 -0.372 0.000 0.794 429 Q CB 1.818 30.271 28.738 -0.474 0.000 1.387 429 Q HN 0.445 nan 8.270 nan 0.000 0.508 430 R N 0.779 121.024 120.500 -0.423 0.000 2.296 430 R HA 0.353 4.693 4.340 -0.000 0.000 0.327 430 R C -1.078 175.024 176.300 -0.331 0.000 1.137 430 R CA -0.161 55.782 56.100 -0.262 0.000 1.020 430 R CB -0.012 30.212 30.300 -0.126 0.000 1.110 430 R HN 0.260 nan 8.270 nan 0.000 0.499 431 F N 1.575 121.545 119.950 0.034 0.000 2.438 431 F HA 0.122 4.648 4.527 -0.001 0.000 0.356 431 F C 1.209 177.036 175.800 0.046 0.000 1.099 431 F CA -0.537 57.489 58.000 0.043 0.000 1.185 431 F CB 0.580 39.611 39.000 0.052 0.000 1.115 431 F HN 0.414 nan 8.300 nan 0.000 0.526 432 N N 1.034 119.850 118.700 0.193 0.000 2.475 432 N HA 0.092 4.832 4.740 -0.000 0.000 0.267 432 N C 0.381 175.977 175.510 0.143 0.000 1.169 432 N CA 0.030 53.160 53.050 0.133 0.000 0.947 432 N CB 0.551 39.094 38.487 0.094 0.000 1.061 432 N HN 0.708 nan 8.380 nan 0.000 0.466 433 S N 1.858 117.631 115.700 0.122 0.000 2.666 433 S HA 0.165 4.634 4.470 -0.000 0.000 0.239 433 S C 1.523 176.175 174.600 0.086 0.000 1.031 433 S CA -0.095 58.171 58.200 0.111 0.000 1.015 433 S CB 0.476 63.748 63.200 0.121 0.000 0.981 433 S HN 0.589 nan 8.310 nan 0.000 0.547 434 A N 2.326 125.190 122.820 0.074 0.000 2.093 434 A HA -0.052 4.268 4.320 -0.000 0.000 0.222 434 A C 0.710 178.319 177.584 0.043 0.000 1.162 434 A CA 1.064 53.133 52.037 0.053 0.000 0.655 434 A CB -0.692 18.334 19.000 0.044 0.000 0.805 434 A HN 0.762 nan 8.150 nan 0.000 0.461 435 N N -0.178 118.553 118.700 0.052 0.000 2.626 435 N HA 0.432 5.171 4.740 -0.000 0.000 0.249 435 N C -1.639 173.908 175.510 0.061 0.000 1.021 435 N CA -0.280 52.798 53.050 0.047 0.000 0.886 435 N CB 1.057 39.569 38.487 0.042 0.000 1.149 435 N HN 0.085 nan 8.380 nan 0.000 0.517 436 D N 0.916 121.354 120.400 0.065 0.000 2.785 436 D HA 0.046 4.686 4.640 -0.000 0.000 0.324 436 D C -1.410 174.951 176.300 0.102 0.000 1.523 436 D CA -0.013 54.041 54.000 0.091 0.000 0.789 436 D CB 0.268 41.126 40.800 0.096 0.000 1.171 436 D HN 0.518 nan 8.370 nan 0.000 0.447 437 D N 0.976 121.422 120.400 0.078 0.000 4.736 437 D HA -0.170 4.470 4.640 -0.000 0.000 0.234 437 D C -0.946 175.362 176.300 0.014 0.000 1.210 437 D CA 0.406 54.451 54.000 0.075 0.000 1.126 437 D CB -1.244 39.666 40.800 0.184 0.000 0.669 437 D HN 0.402 nan 8.370 nan 0.000 0.319 438 N N 2.320 121.017 118.700 -0.004 0.000 2.458 438 N HA 0.336 5.076 4.740 -0.000 0.000 0.274 438 N C 1.008 176.495 175.510 -0.039 0.000 1.242 438 N CA 0.153 53.183 53.050 -0.033 0.000 0.904 438 N CB 1.085 39.554 38.487 -0.029 0.000 1.206 438 N HN 0.326 nan 8.380 nan 0.000 0.510 439 V N -6.064 113.830 119.914 -0.034 0.000 3.154 439 V HA 0.086 4.206 4.120 -0.000 0.000 0.221 439 V C 1.788 177.879 176.094 -0.006 0.000 1.504 439 V CA 0.071 62.364 62.300 -0.012 0.000 1.243 439 V CB -0.145 31.684 31.823 0.011 0.000 1.115 439 V HN -0.010 nan 8.190 nan 0.000 0.481 440 T N 1.361 115.931 114.554 0.026 0.000 2.450 440 T HA -0.349 4.000 4.350 -0.000 0.000 0.250 440 T C 1.885 176.599 174.700 0.024 0.000 1.264 440 T CA 3.239 65.383 62.100 0.073 0.000 1.191 440 T CB -0.654 68.340 68.868 0.209 0.000 0.862 440 T HN 0.650 nan 8.240 nan 0.000 0.411 441 Q N 0.199 119.944 119.800 -0.093 0.000 2.133 441 Q HA -0.136 4.204 4.340 -0.000 0.000 0.208 441 Q C 2.572 178.455 176.000 -0.196 0.000 0.991 441 Q CA 1.543 57.225 55.803 -0.203 0.000 0.867 441 Q CB -0.705 27.707 28.738 -0.543 0.000 0.911 441 Q HN 0.413 nan 8.270 nan 0.000 0.417 442 V N 0.949 120.708 119.914 -0.258 0.000 2.287 442 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 442 V C 2.362 178.603 176.094 0.246 0.000 1.053 442 V CA 2.176 64.493 62.300 0.029 0.000 1.027 442 V CB -0.669 31.191 31.823 0.063 0.000 0.646 442 V HN 0.341 nan 8.190 nan 0.000 0.447 443 R N -0.248 120.361 120.500 0.181 0.000 2.120 443 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 443 R C 2.189 178.639 176.300 0.251 0.000 1.123 443 R CA 1.849 58.084 56.100 0.226 0.000 0.975 443 R CB -0.328 30.067 30.300 0.159 0.000 0.866 443 R HN 0.541 nan 8.270 nan 0.000 0.446 444 T N 0.251 114.934 114.554 0.215 0.000 3.035 444 T HA -0.085 4.264 4.350 -0.000 0.000 0.268 444 T C 0.964 175.819 174.700 0.259 0.000 1.109 444 T CA 0.748 62.972 62.100 0.205 0.000 1.119 444 T CB -0.148 68.828 68.868 0.181 0.000 0.900 444 T HN 0.216 nan 8.240 nan 0.000 0.503 445 F N 0.512 120.556 119.950 0.157 0.000 2.147 445 F HA 0.122 4.649 4.527 -0.000 0.000 0.291 445 F C 2.018 177.877 175.800 0.098 0.000 1.093 445 F CA 0.137 58.223 58.000 0.143 0.000 1.263 445 F CB -0.620 38.512 39.000 0.219 0.000 1.036 445 F HN 0.099 nan 8.300 nan 0.000 0.481 446 Y N 0.740 121.076 120.300 0.059 0.000 2.151 446 Y HA -0.272 4.278 4.550 -0.001 0.000 0.284 446 Y C 1.751 177.534 175.900 -0.194 0.000 1.166 446 Y CA 2.352 60.359 58.100 -0.155 0.000 1.163 446 Y CB -0.270 38.142 38.460 -0.079 0.000 0.974 446 Y HN 0.113 nan 8.280 nan 0.000 0.511 447 L N -1.321 119.961 121.223 0.099 0.000 2.370 447 L HA 0.011 4.350 4.340 -0.000 0.000 0.191 447 L C 2.310 179.149 176.870 -0.052 0.000 1.203 447 L CA 0.551 55.403 54.840 0.020 0.000 0.825 447 L CB -0.819 41.327 42.059 0.145 0.000 1.048 447 L HN -0.127 nan 8.230 nan 0.000 0.487 448 K N 0.570 120.977 120.400 0.012 0.000 2.000 448 K HA -0.186 4.134 4.320 -0.000 0.000 0.218 448 K C 1.772 178.334 176.600 -0.063 0.000 1.053 448 K CA 2.104 58.388 56.287 -0.005 0.000 0.946 448 K CB -0.746 31.782 32.500 0.048 0.000 0.723 448 K HN 0.101 nan 8.250 nan 0.000 0.446 449 V N 0.173 120.041 119.914 -0.076 0.000 2.270 449 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 449 V C 1.082 176.980 176.094 -0.327 0.000 1.043 449 V CA 0.819 63.025 62.300 -0.158 0.000 1.014 449 V CB -0.455 31.313 31.823 -0.091 0.000 0.645 449 V HN 0.156 nan 8.190 nan 0.000 0.447 450 L N 2.442 123.355 121.223 -0.516 0.000 2.380 450 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 450 L C 0.438 177.082 176.870 -0.376 0.000 1.138 450 L CA 0.310 54.824 54.840 -0.543 0.000 0.832 450 L CB 0.295 41.912 42.059 -0.737 0.000 1.124 450 L HN 0.517 nan 8.230 nan 0.000 0.454 451 N N 1.951 120.467 118.700 -0.307 0.000 2.489 451 N HA 0.024 4.764 4.740 -0.000 0.000 0.284 451 N C 0.618 175.974 175.510 -0.256 0.000 1.158 451 N CA -0.431 52.479 53.050 -0.233 0.000 0.965 451 N CB 1.096 39.482 38.487 -0.169 0.000 1.195 451 N HN 0.542 nan 8.380 nan 0.000 0.506 452 E N 0.890 120.964 120.200 -0.210 0.000 2.253 452 E HA -0.262 4.087 4.350 -0.000 0.000 0.202 452 E C 0.795 177.282 176.600 -0.188 0.000 1.014 452 E CA 1.795 58.073 56.400 -0.203 0.000 0.823 452 E CB 0.049 29.667 29.700 -0.137 0.000 0.736 452 E HN 0.690 nan 8.360 nan 0.000 0.478 453 E N 0.105 120.208 120.200 -0.161 0.000 2.015 453 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 453 E C 2.217 178.728 176.600 -0.149 0.000 0.991 453 E CA 1.451 57.772 56.400 -0.132 0.000 0.802 453 E CB -0.383 29.264 29.700 -0.088 0.000 0.759 453 E HN 0.360 nan 8.360 nan 0.000 0.447 454 Q N 0.123 119.814 119.800 -0.181 0.000 2.124 454 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 454 Q C 2.277 178.132 176.000 -0.242 0.000 0.977 454 Q CA 0.923 56.614 55.803 -0.187 0.000 0.850 454 Q CB -0.089 28.488 28.738 -0.267 0.000 0.901 454 Q HN 0.107 nan 8.270 nan 0.000 0.429 455 R N 0.887 121.177 120.500 -0.351 0.000 2.170 455 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 455 R C 2.164 178.263 176.300 -0.335 0.000 1.145 455 R CA 1.454 57.257 56.100 -0.496 0.000 0.984 455 R CB 0.017 29.916 30.300 -0.669 0.000 0.869 455 R HN 0.066 nan 8.270 nan 0.000 0.455 456 K N 0.252 120.520 120.400 -0.219 0.000 2.062 456 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 456 K C 1.826 178.380 176.600 -0.077 0.000 1.051 456 K CA 1.140 57.349 56.287 -0.129 0.000 0.941 456 K CB 0.100 32.541 32.500 -0.097 0.000 0.719 456 K HN 0.120 nan 8.250 nan 0.000 0.440 457 R N 0.432 120.892 120.500 -0.067 0.000 2.193 457 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 457 R C 2.279 178.592 176.300 0.020 0.000 1.055 457 R CA 0.496 56.592 56.100 -0.007 0.000 0.995 457 R CB -0.211 30.089 30.300 0.000 0.000 0.893 457 R HN 0.187 nan 8.270 nan 0.000 0.459 458 L N 0.468 121.670 121.223 -0.035 0.000 1.988 458 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 458 L C 2.037 178.907 176.870 -0.001 0.000 1.071 458 L CA 1.776 56.619 54.840 0.006 0.000 0.744 458 L CB -0.783 41.216 42.059 -0.100 0.000 0.893 458 L HN 0.092 nan 8.230 nan 0.000 0.433 459 C N 0.148 119.406 119.300 -0.071 0.000 2.413 459 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 459 C C 2.629 177.629 174.990 0.018 0.000 1.265 459 C CA 1.153 60.151 59.018 -0.034 0.000 1.752 459 C CB -0.985 26.742 27.740 -0.021 0.000 1.998 459 C HN 0.626 nan 8.230 nan 0.000 0.489 460 E N 0.543 120.770 120.200 0.044 0.000 2.077 460 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 460 E C 1.778 178.468 176.600 0.149 0.000 0.989 460 E CA 1.258 57.719 56.400 0.103 0.000 0.800 460 E CB -0.304 29.448 29.700 0.088 0.000 0.746 460 E HN 0.714 nan 8.360 nan 0.000 0.452 461 N N 0.448 119.247 118.700 0.164 0.000 2.166 461 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 461 N C 1.927 177.609 175.510 0.287 0.000 1.019 461 N CA 0.664 53.885 53.050 0.285 0.000 0.856 461 N CB 0.000 38.716 38.487 0.382 0.000 0.993 461 N HN 0.083 nan 8.380 nan 0.000 0.426 462 I N 1.080 121.663 120.570 0.023 0.000 2.163 462 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 462 I C 2.497 178.544 176.117 -0.116 0.000 1.081 462 I CA 0.827 61.932 61.300 -0.324 0.000 1.353 462 I CB -0.347 37.395 38.000 -0.430 0.000 1.054 462 I HN 0.152 nan 8.210 nan 0.000 0.407 463 A N 0.885 123.665 122.820 -0.067 0.000 1.933 463 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 463 A C 2.406 179.844 177.584 -0.245 0.000 1.175 463 A CA 1.818 53.796 52.037 -0.099 0.000 0.628 463 A CB -1.459 17.576 19.000 0.058 0.000 0.814 463 A HN 0.486 nan 8.150 nan 0.000 0.444 464 G N -1.777 106.975 108.800 -0.079 0.000 2.462 464 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 464 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 464 G C 1.580 176.434 174.900 -0.077 0.000 1.121 464 G CA 1.378 46.388 45.100 -0.150 0.000 0.758 464 G HN 0.721 nan 8.290 nan 0.000 0.559 465 H N -0.433 118.664 119.070 0.045 0.000 2.393 465 H HA 0.133 4.689 4.556 -0.000 0.000 0.307 465 H C 2.348 177.794 175.328 0.196 0.000 1.038 465 H CA 0.637 56.827 56.048 0.236 0.000 1.351 465 H CB -0.234 29.879 29.762 0.586 0.000 1.464 465 H HN 0.150 nan 8.280 nan 0.000 0.575 466 L N 2.807 124.191 121.223 0.268 0.000 2.263 466 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 466 L C 2.008 178.703 176.870 -0.292 0.000 1.111 466 L CA 1.951 56.592 54.840 -0.332 0.000 0.773 466 L CB -0.650 40.853 42.059 -0.927 0.000 0.906 466 L HN 0.304 nan 8.230 nan 0.000 0.439 467 K N -2.014 118.219 120.400 -0.278 0.000 2.574 467 K HA -0.063 4.257 4.320 -0.000 0.000 0.193 467 K C 0.993 177.487 176.600 -0.178 0.000 1.035 467 K CA 1.383 57.499 56.287 -0.284 0.000 0.982 467 K CB -0.393 31.756 32.500 -0.584 0.000 0.795 467 K HN 0.324 nan 8.250 nan 0.000 0.491 468 D N 0.214 120.530 120.400 -0.140 0.000 2.398 468 D HA 0.161 4.800 4.640 -0.000 0.000 0.210 468 D C -0.334 175.945 176.300 -0.036 0.000 1.094 468 D CA 0.114 54.064 54.000 -0.083 0.000 0.839 468 D CB 0.771 41.507 40.800 -0.106 0.000 0.963 468 D HN 0.384 nan 8.370 nan 0.000 0.506 469 A N 0.710 123.505 122.820 -0.041 0.000 2.312 469 A HA 0.385 4.705 4.320 -0.000 0.000 0.328 469 A C 0.302 177.825 177.584 -0.102 0.000 1.158 469 A CA -0.452 51.568 52.037 -0.028 0.000 0.821 469 A CB 1.131 20.157 19.000 0.043 0.000 1.170 469 A HN -0.046 nan 8.150 nan 0.000 0.490 470 Q N 0.102 119.841 119.800 -0.102 0.000 2.380 470 Q HA -0.087 4.252 4.340 -0.000 0.000 0.338 470 Q C 0.664 176.556 176.000 -0.180 0.000 1.193 470 Q CA -0.024 55.724 55.803 -0.093 0.000 1.023 470 Q CB 0.115 28.840 28.738 -0.022 0.000 1.252 470 Q HN 0.666 nan 8.270 nan 0.000 0.422 471 L N 2.523 123.714 121.223 -0.054 0.000 2.017 471 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 471 L C 1.836 178.672 176.870 -0.058 0.000 1.073 471 L CA 1.655 56.469 54.840 -0.044 0.000 0.745 471 L CB -1.145 40.930 42.059 0.027 0.000 0.894 471 L HN 0.844 nan 8.230 nan 0.000 0.432 472 F N -0.936 119.016 119.950 0.004 0.000 2.287 472 F HA -0.190 4.337 4.527 -0.001 0.000 0.301 472 F C 2.041 177.844 175.800 0.006 0.000 1.069 472 F CA 1.231 59.234 58.000 0.005 0.000 1.372 472 F CB -0.945 38.063 39.000 0.013 0.000 1.056 472 F HN 0.072 nan 8.300 nan 0.000 0.523 473 I N 0.253 120.282 120.570 -0.902 0.000 2.385 473 I HA -0.175 3.994 4.170 -0.000 0.000 0.244 473 I C 2.523 178.459 176.117 -0.303 0.000 1.089 473 I CA 0.805 61.704 61.300 -0.668 0.000 1.410 473 I CB -0.785 36.806 38.000 -0.683 0.000 1.117 473 I HN 0.134 nan 8.210 nan 0.000 0.429 474 Q N 1.269 120.898 119.800 -0.286 0.000 2.156 474 Q HA -0.288 4.051 4.340 -0.000 0.000 0.211 474 Q C 2.156 178.056 176.000 -0.167 0.000 0.995 474 Q CA 1.802 57.463 55.803 -0.238 0.000 0.877 474 Q CB -0.267 28.363 28.738 -0.180 0.000 0.920 474 Q HN 0.490 nan 8.270 nan 0.000 0.416 475 K N 0.823 121.159 120.400 -0.106 0.000 1.991 475 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 475 K C 2.089 178.644 176.600 -0.076 0.000 1.049 475 K CA 1.239 57.492 56.287 -0.056 0.000 0.932 475 K CB -0.117 32.384 32.500 0.002 0.000 0.717 475 K HN 0.121 nan 8.250 nan 0.000 0.441 476 K N 0.412 120.774 120.400 -0.063 0.000 2.103 476 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 476 K C 2.234 178.734 176.600 -0.166 0.000 1.048 476 K CA 1.272 57.518 56.287 -0.068 0.000 0.930 476 K CB -0.168 32.330 32.500 -0.004 0.000 0.716 476 K HN 0.163 nan 8.250 nan 0.000 0.444 477 A N 1.081 123.771 122.820 -0.216 0.000 1.873 477 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 477 A C 2.378 179.640 177.584 -0.537 0.000 1.186 477 A CA 1.365 53.161 52.037 -0.400 0.000 0.616 477 A CB -0.593 18.165 19.000 -0.404 0.000 0.823 477 A HN 0.073 nan 8.150 nan 0.000 0.442 478 V N 0.666 120.435 119.914 -0.241 0.000 2.515 478 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 478 V C 2.542 178.573 176.094 -0.106 0.000 1.058 478 V CA 2.312 64.567 62.300 -0.075 0.000 1.064 478 V CB -0.643 31.174 31.823 -0.011 0.000 0.675 478 V HN 0.747 nan 8.190 nan 0.000 0.461 479 K N 1.664 121.980 120.400 -0.140 0.000 2.057 479 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 479 K C 1.594 178.107 176.600 -0.144 0.000 1.049 479 K CA 2.319 58.543 56.287 -0.106 0.000 0.931 479 K CB -0.657 31.794 32.500 -0.082 0.000 0.714 479 K HN 0.612 nan 8.250 nan 0.000 0.440 480 N N -0.723 117.821 118.700 -0.259 0.000 2.171 480 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 480 N C 1.651 177.011 175.510 -0.251 0.000 1.021 480 N CA 1.287 54.171 53.050 -0.275 0.000 0.854 480 N CB -0.213 38.043 38.487 -0.385 0.000 0.994 480 N HN 0.109 nan 8.380 nan 0.000 0.426 481 F N 1.250 121.007 119.950 -0.321 0.000 2.102 481 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 481 F C 2.435 178.013 175.800 -0.370 0.000 1.105 481 F CA 0.471 58.107 58.000 -0.607 0.000 1.239 481 F CB -0.129 38.387 39.000 -0.807 0.000 0.991 481 F HN 0.016 nan 8.300 nan 0.000 0.474 482 S N -0.550 115.150 115.700 0.001 0.000 2.474 482 S HA -0.154 4.315 4.470 -0.000 0.000 0.235 482 S C 1.120 175.720 174.600 0.001 0.000 0.997 482 S CA 1.057 59.273 58.200 0.027 0.000 0.949 482 S CB -0.341 62.875 63.200 0.027 0.000 0.766 482 S HN 0.356 nan 8.310 nan 0.000 0.517 483 D N 1.095 121.475 120.400 -0.032 0.000 2.347 483 D HA 0.031 4.671 4.640 -0.000 0.000 0.215 483 D C 1.724 178.018 176.300 -0.010 0.000 0.976 483 D CA 0.436 54.418 54.000 -0.031 0.000 0.884 483 D CB -0.005 40.776 40.800 -0.033 0.000 0.915 483 D HN 0.315 nan 8.370 nan 0.000 0.526 484 V N -0.410 119.507 119.914 0.006 0.000 2.492 484 V HA -0.001 4.119 4.120 -0.000 0.000 0.241 484 V C 0.746 176.900 176.094 0.101 0.000 1.041 484 V CA 0.656 62.991 62.300 0.058 0.000 1.057 484 V CB -0.065 31.818 31.823 0.101 0.000 0.711 484 V HN 0.263 nan 8.190 nan 0.000 0.468 485 H N -0.585 118.454 119.070 -0.051 0.000 3.163 485 H HA 0.201 4.757 4.556 -0.001 0.000 0.322 485 H C -2.608 172.683 175.328 -0.063 0.000 1.047 485 H CA -1.383 54.618 56.048 -0.079 0.000 1.418 485 H CB 1.978 31.627 29.762 -0.188 0.000 2.016 485 H HN -0.130 nan 8.280 nan 0.000 0.454 486 P HA -0.302 nan 4.420 nan 0.000 0.225 486 P C 1.306 178.757 177.300 0.252 0.000 1.154 486 P CA 2.289 65.481 63.100 0.153 0.000 0.933 486 P CB 0.310 32.029 31.700 0.033 0.000 0.790 487 E N -1.954 118.498 120.200 0.422 0.000 2.106 487 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 487 E C 2.094 178.760 176.600 0.111 0.000 0.984 487 E CA 0.495 57.003 56.400 0.179 0.000 0.806 487 E CB -0.554 29.220 29.700 0.123 0.000 0.750 487 E HN 0.059 nan 8.360 nan 0.000 0.458 488 Y N 1.257 121.404 120.300 -0.255 0.000 1.993 488 Y HA -0.213 4.337 4.550 -0.000 0.000 0.267 488 Y C 2.324 178.170 175.900 -0.090 0.000 1.155 488 Y CA 2.223 60.117 58.100 -0.344 0.000 1.105 488 Y CB -1.068 36.997 38.460 -0.658 0.000 0.960 488 Y HN 0.116 nan 8.280 nan 0.000 0.486 489 G N -1.673 107.259 108.800 0.220 0.000 2.408 489 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 489 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 489 G C 1.992 176.969 174.900 0.128 0.000 1.150 489 G CA 1.053 46.252 45.100 0.166 0.000 0.776 489 G HN 0.486 nan 8.290 nan 0.000 0.542 490 S N 0.172 115.942 115.700 0.118 0.000 2.359 490 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 490 S C 2.495 177.147 174.600 0.086 0.000 1.039 490 S CA 1.736 59.991 58.200 0.091 0.000 1.042 490 S CB -0.234 63.023 63.200 0.096 0.000 0.915 490 S HN 0.446 nan 8.310 nan 0.000 0.439 491 R N 0.197 120.758 120.500 0.101 0.000 2.073 491 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 491 R C 2.342 178.688 176.300 0.077 0.000 1.134 491 R CA 1.657 57.806 56.100 0.080 0.000 0.952 491 R CB -0.409 29.939 30.300 0.080 0.000 0.850 491 R HN 0.418 nan 8.270 nan 0.000 0.433 492 I N 0.950 121.578 120.570 0.097 0.000 2.118 492 I HA -0.314 3.855 4.170 -0.000 0.000 0.241 492 I C 2.448 178.602 176.117 0.062 0.000 1.070 492 I CA 1.504 62.847 61.300 0.072 0.000 1.327 492 I CB -1.197 36.852 38.000 0.082 0.000 1.034 492 I HN 0.206 nan 8.210 nan 0.000 0.405 493 Q N 1.211 121.047 119.800 0.061 0.000 2.096 493 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 493 Q C 2.234 178.263 176.000 0.047 0.000 0.993 493 Q CA 2.694 58.523 55.803 0.043 0.000 0.862 493 Q CB -0.554 28.209 28.738 0.041 0.000 0.915 493 Q HN 0.506 nan 8.270 nan 0.000 0.416 494 A N 0.041 122.891 122.820 0.050 0.000 1.865 494 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 494 A C 2.224 179.841 177.584 0.055 0.000 1.191 494 A CA 1.742 53.805 52.037 0.043 0.000 0.623 494 A CB -1.016 18.005 19.000 0.036 0.000 0.826 494 A HN 0.456 nan 8.150 nan 0.000 0.444 495 L N -0.589 120.680 121.223 0.077 0.000 2.013 495 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 495 L C 2.588 179.594 176.870 0.227 0.000 1.073 495 L CA 0.978 55.897 54.840 0.132 0.000 0.753 495 L CB -0.675 41.486 42.059 0.169 0.000 0.890 495 L HN 0.326 nan 8.230 nan 0.000 0.432 496 L N -0.052 121.268 121.223 0.162 0.000 2.013 496 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 496 L C 2.342 179.293 176.870 0.135 0.000 1.073 496 L CA 2.026 56.947 54.840 0.135 0.000 0.753 496 L CB -1.353 40.721 42.059 0.026 0.000 0.890 496 L HN 0.384 nan 8.230 nan 0.000 0.432 497 D N -0.655 119.795 120.400 0.083 0.000 2.218 497 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 497 D C 2.164 178.496 176.300 0.054 0.000 0.976 497 D CA 0.916 54.951 54.000 0.057 0.000 0.853 497 D CB -0.008 40.813 40.800 0.035 0.000 0.939 497 D HN 0.321 nan 8.370 nan 0.000 0.481 498 K N -0.522 119.905 120.400 0.046 0.000 2.076 498 K HA -0.103 4.216 4.320 -0.000 0.000 0.204 498 K C 1.909 178.501 176.600 -0.013 0.000 1.051 498 K CA 0.564 56.839 56.287 -0.019 0.000 0.949 498 K CB -0.054 32.390 32.500 -0.092 0.000 0.726 498 K HN 0.057 nan 8.250 nan 0.000 0.443 499 Y N 1.427 121.728 120.300 0.002 0.000 2.224 499 Y HA -0.105 4.444 4.550 -0.000 0.000 0.289 499 Y C 1.308 177.208 175.900 0.001 0.000 1.146 499 Y CA 1.071 59.173 58.100 0.003 0.000 1.182 499 Y CB -0.009 38.453 38.460 0.002 0.000 0.983 499 Y HN 0.104 nan 8.280 nan 0.000 0.524 500 N N 2.006 120.801 118.700 0.160 0.000 2.482 500 N HA -0.035 4.704 4.740 -0.000 0.000 0.220 500 N C 0.028 175.572 175.510 0.057 0.000 1.255 500 N CA 0.681 53.783 53.050 0.087 0.000 0.850 500 N CB -0.625 37.898 38.487 0.059 0.000 1.127 500 N HN 0.416 nan 8.380 nan 0.000 0.475 501 E N 0.000 120.231 120.200 0.052 0.000 2.725 501 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 501 E CA 0.000 56.416 56.400 0.026 0.000 0.976 501 E CB 0.000 29.714 29.700 0.023 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440