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 1jja_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.855 176.870 -0.024 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2 P HA 0.211 nan 4.420 nan 0.000 0.272 2 P C -1.353 175.915 177.300 -0.052 0.000 1.230 2 P CA -0.469 62.604 63.100 -0.045 0.000 0.788 2 P CB 0.431 32.099 31.700 -0.052 0.000 0.949 3 N N 1.850 120.510 118.700 -0.067 0.000 2.437 3 N HA 0.278 5.018 4.740 0.000 0.000 0.259 3 N C -0.729 174.712 175.510 -0.114 0.000 0.983 3 N CA -0.360 52.645 53.050 -0.075 0.000 0.937 3 N CB 0.989 39.434 38.487 -0.070 0.000 1.122 3 N HN 0.225 nan 8.380 nan 0.000 0.499 4 I N 1.819 122.328 120.570 -0.102 0.000 2.404 4 I HA 0.261 4.431 4.170 0.000 0.000 0.293 4 I C 0.543 176.598 176.117 -0.103 0.000 0.992 4 I CA -0.402 60.823 61.300 -0.125 0.000 1.149 4 I CB 1.581 39.529 38.000 -0.086 0.000 1.315 4 I HN 0.235 nan 8.210 nan 0.000 0.446 5 T N 6.981 121.453 114.554 -0.138 0.000 2.771 5 T HA 0.604 4.954 4.350 0.000 0.000 0.281 5 T C 0.217 174.954 174.700 0.061 0.000 0.982 5 T CA -0.326 61.752 62.100 -0.037 0.000 0.978 5 T CB 1.132 69.975 68.868 -0.042 0.000 0.930 5 T HN 0.234 nan 8.240 nan 0.000 0.447 6 I N 4.305 124.913 120.570 0.063 0.000 2.304 6 I HA 0.319 4.489 4.170 0.000 0.000 0.291 6 I C -0.341 175.835 176.117 0.097 0.000 1.018 6 I CA -0.647 60.700 61.300 0.079 0.000 1.260 6 I CB 0.868 38.894 38.000 0.043 0.000 1.390 6 I HN 0.356 nan 8.210 nan 0.000 0.475 7 L N 6.843 128.140 121.223 0.124 0.000 2.264 7 L HA 0.574 4.914 4.340 0.000 0.000 0.287 7 L C 0.478 177.392 176.870 0.073 0.000 1.039 7 L CA -0.395 54.505 54.840 0.101 0.000 0.829 7 L CB 1.064 43.185 42.059 0.103 0.000 1.211 7 L HN 0.641 nan 8.230 nan 0.000 0.427 8 A N 1.807 124.658 122.820 0.052 0.000 2.316 8 A HA 0.594 4.914 4.320 0.000 0.000 0.284 8 A C 0.855 178.456 177.584 0.028 0.000 1.115 8 A CA -0.118 51.941 52.037 0.038 0.000 0.812 8 A CB 0.652 19.665 19.000 0.021 0.000 1.064 8 A HN 0.806 nan 8.150 nan 0.000 0.489 9 T N -1.333 113.227 114.554 0.010 0.000 3.043 9 T HA 0.540 4.890 4.350 0.000 0.000 0.272 9 T C 0.727 175.391 174.700 -0.061 0.000 0.990 9 T CA 0.649 62.734 62.100 -0.024 0.000 0.897 9 T CB 0.106 68.945 68.868 -0.048 0.000 1.111 9 T HN 1.467 nan 8.240 nan 0.000 0.529 10 G N 0.346 109.119 108.800 -0.044 0.000 2.726 10 G HA2 0.594 4.554 3.960 0.000 0.000 0.198 10 G HA3 0.594 4.554 3.960 0.000 0.000 0.198 10 G C 0.000 174.889 174.900 -0.019 0.000 1.195 10 G CA -0.174 44.899 45.100 -0.045 0.000 0.951 10 G HN 0.406 nan 8.290 nan 0.000 0.532 11 G N -0.904 107.888 108.800 -0.013 0.000 2.716 11 G HA2 0.425 4.386 3.960 0.000 0.000 0.251 11 G HA3 0.425 4.386 3.960 0.000 0.000 0.251 11 G C 0.313 175.219 174.900 0.008 0.000 1.224 11 G CA 0.883 45.983 45.100 -0.001 0.000 0.891 11 G HN 0.902 nan 8.290 nan 0.000 0.561 12 T N -0.752 113.809 114.554 0.011 0.000 2.832 12 T HA 0.276 4.626 4.350 0.000 0.000 0.296 12 T C 1.570 176.285 174.700 0.026 0.000 0.968 12 T CA -0.162 61.949 62.100 0.018 0.000 1.107 12 T CB 0.292 69.168 68.868 0.014 0.000 0.916 12 T HN 0.557 nan 8.240 nan 0.000 0.517 13 I N 2.539 123.129 120.570 0.034 0.000 3.860 13 I HA 0.604 4.774 4.170 0.000 0.000 0.319 13 I C 0.613 176.758 176.117 0.046 0.000 1.279 13 I CA -0.552 60.774 61.300 0.043 0.000 1.220 13 I CB 0.023 38.052 38.000 0.049 0.000 1.027 13 I HN 0.542 nan 8.210 nan 0.000 0.428 14 A N 0.706 123.550 122.820 0.041 0.000 2.475 14 A HA 0.817 5.137 4.320 0.000 0.000 0.301 14 A C 0.132 177.736 177.584 0.032 0.000 1.059 14 A CA -0.039 52.024 52.037 0.043 0.000 0.710 14 A CB 0.863 19.896 19.000 0.055 0.000 1.288 14 A HN 0.775 nan 8.150 nan 0.000 0.408 15 G N 0.217 109.034 108.800 0.028 0.000 2.545 15 G HA2 0.285 4.245 3.960 0.000 0.000 0.216 15 G HA3 0.285 4.245 3.960 0.000 0.000 0.216 15 G C 0.881 175.791 174.900 0.016 0.000 1.314 15 G CA 0.423 45.535 45.100 0.020 0.000 0.906 15 G HN 1.985 nan 8.290 nan 0.000 0.563 16 G N -0.622 108.185 108.800 0.012 0.000 2.545 16 G HA2 0.632 4.592 3.960 0.000 0.000 0.212 16 G HA3 0.632 4.592 3.960 0.000 0.000 0.212 16 G C 1.498 176.403 174.900 0.008 0.000 1.144 16 G CA 1.661 46.767 45.100 0.009 0.000 0.813 16 G HN 2.710 nan 8.290 nan 0.000 0.531 17 G N -0.451 108.353 108.800 0.007 0.000 2.675 17 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 17 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 17 G C -0.226 174.675 174.900 0.002 0.000 1.215 17 G CA 0.112 45.215 45.100 0.005 0.000 0.777 17 G HN 0.034 nan 8.290 nan 0.000 0.638 18 D N -0.216 120.184 120.400 -0.001 0.000 2.490 18 D HA 0.198 4.838 4.640 0.000 0.000 0.244 18 D C 2.199 178.498 176.300 -0.002 0.000 0.979 18 D CA 2.540 56.539 54.000 -0.003 0.000 0.924 18 D CB 0.118 40.914 40.800 -0.006 0.000 1.075 18 D HN 1.813 nan 8.370 nan 0.000 0.488 19 S N -1.739 113.959 115.700 -0.002 0.000 2.659 19 S HA -0.179 4.291 4.470 0.000 0.000 0.264 19 S C 0.452 175.050 174.600 -0.003 0.000 1.310 19 S CA 0.727 58.926 58.200 -0.003 0.000 1.262 19 S CB -2.316 60.883 63.200 -0.002 0.000 1.548 19 S HN 0.445 nan 8.310 nan 0.000 0.657 20 A N 1.162 123.979 122.820 -0.004 0.000 2.371 20 A HA 0.687 5.007 4.320 0.000 0.000 0.257 20 A C 1.440 179.021 177.584 -0.005 0.000 1.089 20 A CA 0.523 52.557 52.037 -0.005 0.000 0.794 20 A CB 0.212 19.208 19.000 -0.007 0.000 1.029 20 A HN 0.748 nan 8.150 nan 0.000 0.488 21 T N 0.777 115.329 114.554 -0.003 0.000 2.867 21 T HA -0.065 4.285 4.350 0.000 0.000 0.268 21 T C 0.781 175.479 174.700 -0.003 0.000 1.057 21 T CA 1.509 63.608 62.100 -0.003 0.000 1.136 21 T CB -0.394 68.474 68.868 -0.000 0.000 0.874 21 T HN 0.814 nan 8.240 nan 0.000 0.466 22 K N -0.128 120.270 120.400 -0.003 0.000 3.274 22 K HA -0.193 4.128 4.320 0.000 0.000 0.300 22 K C 1.319 177.922 176.600 0.005 0.000 1.230 22 K CA 0.578 56.861 56.287 -0.006 0.000 0.884 22 K CB -1.761 30.732 32.500 -0.011 0.000 1.242 22 K HN 0.238 nan 8.250 nan 0.000 0.467 23 S N 0.477 116.184 115.700 0.011 0.000 2.436 23 S HA -0.068 4.402 4.470 0.000 0.000 0.228 23 S C 0.744 175.370 174.600 0.043 0.000 1.014 23 S CA 0.082 58.296 58.200 0.023 0.000 0.950 23 S CB -0.080 63.130 63.200 0.017 0.000 0.784 23 S HN 0.415 nan 8.310 nan 0.000 0.504 24 N N 0.464 119.188 118.700 0.039 0.000 2.470 24 N HA -0.028 4.712 4.740 0.000 0.000 0.268 24 N C 0.647 176.205 175.510 0.079 0.000 1.136 24 N CA -0.026 53.063 53.050 0.064 0.000 0.961 24 N CB 0.429 38.944 38.487 0.045 0.000 1.067 24 N HN 0.215 nan 8.380 nan 0.000 0.468 25 Y N 4.194 124.498 120.300 0.008 0.000 2.114 25 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 25 Y C 2.054 177.961 175.900 0.012 0.000 1.165 25 Y CA 2.211 60.317 58.100 0.011 0.000 1.148 25 Y CB -0.462 38.005 38.460 0.012 0.000 0.972 25 Y HN 0.567 nan 8.280 nan 0.000 0.504 26 T N -0.473 114.081 114.554 0.000 0.000 2.833 26 T HA -0.145 4.205 4.350 0.000 0.000 0.269 26 T C 1.983 176.608 174.700 -0.125 0.000 1.054 26 T CA 1.522 63.569 62.100 -0.088 0.000 1.135 26 T CB -0.527 68.371 68.868 0.052 0.000 0.869 26 T HN 0.232 nan 8.240 nan 0.000 0.466 27 V N 0.967 120.836 119.914 -0.074 0.000 2.407 27 V HA 0.027 4.148 4.120 0.000 0.000 0.245 27 V C 2.814 178.859 176.094 -0.081 0.000 1.041 27 V CA 1.705 63.971 62.300 -0.057 0.000 1.040 27 V CB -1.142 30.667 31.823 -0.023 0.000 0.671 27 V HN 0.544 nan 8.190 nan 0.000 0.455 28 G N -0.187 108.551 108.800 -0.103 0.000 2.446 28 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 28 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 28 G C 1.622 176.436 174.900 -0.144 0.000 1.168 28 G CA 1.218 46.257 45.100 -0.102 0.000 0.771 28 G HN 0.479 nan 8.290 nan 0.000 0.551 29 K N -0.071 120.171 120.400 -0.263 0.000 2.063 29 K HA -0.065 4.255 4.320 0.000 0.000 0.208 29 K C 2.539 179.059 176.600 -0.134 0.000 1.048 29 K CA 1.391 57.526 56.287 -0.254 0.000 0.928 29 K CB -0.285 31.969 32.500 -0.410 0.000 0.713 29 K HN 0.182 nan 8.250 nan 0.000 0.442 30 V N 0.635 120.484 119.914 -0.110 0.000 2.407 30 V HA -0.168 3.952 4.120 0.000 0.000 0.248 30 V C 2.344 178.412 176.094 -0.044 0.000 1.055 30 V CA 2.070 64.333 62.300 -0.061 0.000 1.049 30 V CB -0.703 31.092 31.823 -0.046 0.000 0.662 30 V HN 0.635 nan 8.190 nan 0.000 0.455 31 G N -0.431 108.341 108.800 -0.047 0.000 2.418 31 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 31 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 31 G C 1.616 176.502 174.900 -0.022 0.000 1.158 31 G CA 1.163 46.246 45.100 -0.029 0.000 0.771 31 G HN 0.406 nan 8.290 nan 0.000 0.545 32 V N 0.274 120.170 119.914 -0.030 0.000 2.809 32 V HA -0.059 4.061 4.120 0.000 0.000 0.256 32 V C 2.503 178.590 176.094 -0.011 0.000 1.080 32 V CA 1.829 64.119 62.300 -0.015 0.000 1.102 32 V CB -0.027 31.786 31.823 -0.016 0.000 0.705 32 V HN 0.455 nan 8.190 nan 0.000 0.475 33 E N 0.378 120.565 120.200 -0.020 0.000 2.072 33 E HA -0.171 4.179 4.350 0.000 0.000 0.190 33 E C 2.080 178.678 176.600 -0.003 0.000 0.982 33 E CA 1.061 57.454 56.400 -0.013 0.000 0.803 33 E CB -0.028 29.660 29.700 -0.020 0.000 0.755 33 E HN 0.564 nan 8.360 nan 0.000 0.453 34 N N 0.428 119.126 118.700 -0.005 0.000 2.223 34 N HA -0.162 4.578 4.740 0.000 0.000 0.185 34 N C 1.667 177.183 175.510 0.010 0.000 1.016 34 N CA 0.632 53.683 53.050 0.002 0.000 0.863 34 N CB -0.148 38.339 38.487 -0.001 0.000 0.983 34 N HN 0.112 nan 8.380 nan 0.000 0.429 35 L N 0.848 122.078 121.223 0.012 0.000 1.994 35 L HA -0.126 4.214 4.340 0.000 0.000 0.208 35 L C 2.309 179.196 176.870 0.029 0.000 1.071 35 L CA 1.059 55.912 54.840 0.022 0.000 0.745 35 L CB -0.825 41.248 42.059 0.023 0.000 0.892 35 L HN -0.080 nan 8.230 nan 0.000 0.431 36 V N 0.110 120.039 119.914 0.025 0.000 2.317 36 V HA -0.349 3.771 4.120 0.000 0.000 0.251 36 V C 2.146 178.258 176.094 0.031 0.000 1.065 36 V CA 2.037 64.355 62.300 0.030 0.000 1.049 36 V CB -0.939 30.896 31.823 0.020 0.000 0.651 36 V HN 0.518 nan 8.190 nan 0.000 0.450 37 N N 0.426 119.139 118.700 0.022 0.000 2.381 37 N HA -0.025 4.715 4.740 0.000 0.000 0.182 37 N C 1.650 177.173 175.510 0.022 0.000 1.025 37 N CA 1.329 54.390 53.050 0.019 0.000 0.888 37 N CB -0.420 38.074 38.487 0.012 0.000 0.965 37 N HN 0.543 nan 8.380 nan 0.000 0.438 38 A N -0.237 122.599 122.820 0.026 0.000 2.072 38 A HA 0.134 4.454 4.320 0.000 0.000 0.216 38 A C 0.636 178.242 177.584 0.036 0.000 1.156 38 A CA 0.449 52.502 52.037 0.027 0.000 0.701 38 A CB 0.376 19.392 19.000 0.028 0.000 0.816 38 A HN 0.047 nan 8.150 nan 0.000 0.458 39 V N 0.596 120.540 119.914 0.050 0.000 2.320 39 V HA 0.188 4.309 4.120 0.000 0.000 0.257 39 V C -2.083 174.055 176.094 0.074 0.000 0.996 39 V CA -0.910 61.432 62.300 0.070 0.000 0.928 39 V CB 0.941 32.830 31.823 0.109 0.000 1.169 39 V HN 0.143 nan 8.190 nan 0.000 0.475 40 P HA -0.211 nan 4.420 nan 0.000 0.216 40 P C 1.554 178.895 177.300 0.069 0.000 1.154 40 P CA 1.407 64.534 63.100 0.045 0.000 0.865 40 P CB 0.249 31.964 31.700 0.025 0.000 0.789 41 Q N -1.262 118.585 119.800 0.079 0.000 2.308 41 Q HA -0.158 4.182 4.340 0.000 0.000 0.209 41 Q C 1.927 178.070 176.000 0.239 0.000 0.985 41 Q CA 0.906 56.786 55.803 0.129 0.000 0.881 41 Q CB -1.081 27.683 28.738 0.043 0.000 0.917 41 Q HN 0.168 nan 8.270 nan 0.000 0.443 42 L N 0.610 121.963 121.223 0.218 0.000 2.261 42 L HA -0.180 4.160 4.340 0.000 0.000 0.216 42 L C 1.497 178.421 176.870 0.090 0.000 1.114 42 L CA 1.713 56.654 54.840 0.167 0.000 0.777 42 L CB -0.135 41.994 42.059 0.116 0.000 0.910 42 L HN 0.107 nan 8.230 nan 0.000 0.440 43 K N -0.955 119.493 120.400 0.081 0.000 2.288 43 K HA -0.070 4.250 4.320 0.000 0.000 0.201 43 K C 1.095 177.724 176.600 0.048 0.000 1.048 43 K CA 0.914 57.231 56.287 0.049 0.000 0.956 43 K CB -0.044 32.480 32.500 0.040 0.000 0.746 43 K HN 0.318 nan 8.250 nan 0.000 0.461 44 D N 0.828 121.272 120.400 0.074 0.000 2.347 44 D HA -0.027 4.613 4.640 0.000 0.000 0.213 44 D C 1.601 177.932 176.300 0.051 0.000 0.985 44 D CA 0.779 54.818 54.000 0.066 0.000 0.879 44 D CB 0.266 41.119 40.800 0.088 0.000 0.919 44 D HN 0.413 nan 8.370 nan 0.000 0.526 45 I N -3.824 116.767 120.570 0.035 0.000 4.327 45 I HA 0.543 4.713 4.170 0.000 0.000 0.331 45 I C 0.371 176.469 176.117 -0.032 0.000 1.348 45 I CA -0.401 60.892 61.300 -0.011 0.000 1.152 45 I CB 0.725 38.684 38.000 -0.068 0.000 1.151 45 I HN -0.190 nan 8.210 nan 0.000 0.410 46 A N 1.137 123.945 122.820 -0.021 0.000 2.590 46 A HA 0.492 4.812 4.320 0.000 0.000 0.294 46 A C -1.585 175.988 177.584 -0.019 0.000 1.046 46 A CA -0.664 51.355 52.037 -0.030 0.000 0.684 46 A CB 0.706 19.675 19.000 -0.052 0.000 1.279 46 A HN 0.127 nan 8.150 nan 0.000 0.415 47 N N 0.867 119.553 118.700 -0.023 0.000 2.401 47 N HA 0.393 5.134 4.740 0.000 0.000 0.255 47 N C -0.741 174.755 175.510 -0.023 0.000 1.110 47 N CA 0.132 53.171 53.050 -0.017 0.000 0.949 47 N CB 1.361 39.838 38.487 -0.018 0.000 1.110 47 N HN 0.403 nan 8.380 nan 0.000 0.490 48 V N 3.362 123.268 119.914 -0.014 0.000 2.394 48 V HA 0.374 4.495 4.120 0.000 0.000 0.282 48 V C 0.494 176.583 176.094 -0.009 0.000 1.031 48 V CA -0.526 61.765 62.300 -0.015 0.000 0.881 48 V CB 1.299 33.119 31.823 -0.005 0.000 0.982 48 V HN 0.587 nan 8.190 nan 0.000 0.451 49 K N 3.536 123.930 120.400 -0.010 0.000 2.439 49 K HA 0.956 5.276 4.320 0.000 0.000 0.260 49 K C -0.376 176.228 176.600 0.007 0.000 1.032 49 K CA -0.364 55.922 56.287 -0.003 0.000 0.882 49 K CB 2.714 35.214 32.500 0.001 0.000 1.420 49 K HN 0.881 nan 8.250 nan 0.000 0.455 50 G N -0.035 108.769 108.800 0.006 0.000 2.342 50 G HA2 0.375 4.335 3.960 0.000 0.000 0.297 50 G HA3 0.375 4.335 3.960 0.000 0.000 0.297 50 G C -1.969 172.924 174.900 -0.013 0.000 1.313 50 G CA -0.660 44.452 45.100 0.020 0.000 0.830 50 G HN 0.870 nan 8.290 nan 0.000 0.506 51 E N -1.567 118.636 120.200 0.006 0.000 2.445 51 E HA 0.608 4.958 4.350 0.000 0.000 0.279 51 E C -1.249 175.350 176.600 -0.001 0.000 1.018 51 E CA -1.037 55.339 56.400 -0.040 0.000 0.816 51 E CB 2.021 31.738 29.700 0.029 0.000 1.356 51 E HN 0.404 nan 8.360 nan 0.000 0.462 52 Q N 0.931 120.721 119.800 -0.017 0.000 2.372 52 Q HA 0.296 4.637 4.340 0.000 0.000 0.259 52 Q C -0.467 175.559 176.000 0.043 0.000 0.993 52 Q CA -0.290 55.518 55.803 0.009 0.000 0.854 52 Q CB 1.651 30.381 28.738 -0.012 0.000 1.231 52 Q HN 0.558 nan 8.270 nan 0.000 0.462 53 V N 3.644 123.588 119.914 0.050 0.000 2.407 53 V HA 0.040 4.160 4.120 0.000 0.000 0.245 53 V C 0.651 176.768 176.094 0.038 0.000 1.041 53 V CA 1.350 63.685 62.300 0.057 0.000 1.040 53 V CB 0.028 31.884 31.823 0.055 0.000 0.671 53 V HN 0.705 nan 8.190 nan 0.000 0.455 54 V N -2.896 117.031 119.914 0.021 0.000 3.226 54 V HA 0.690 4.810 4.120 0.000 0.000 0.304 54 V C -1.362 174.725 176.094 -0.011 0.000 1.336 54 V CA -1.024 61.278 62.300 0.003 0.000 1.066 54 V CB 2.177 33.995 31.823 -0.009 0.000 1.087 54 V HN 0.151 nan 8.190 nan 0.000 0.451 55 N N 1.953 120.641 118.700 -0.020 0.000 2.653 55 N HA 0.643 5.383 4.740 0.000 0.000 0.261 55 N C -1.246 174.243 175.510 -0.036 0.000 1.216 55 N CA -0.374 52.660 53.050 -0.026 0.000 0.784 55 N CB 1.002 39.479 38.487 -0.016 0.000 1.327 55 N HN 1.074 nan 8.380 nan 0.000 0.539 56 I N -0.801 119.736 120.570 -0.054 0.000 3.006 56 I HA 0.749 4.919 4.170 0.000 0.000 0.306 56 I C 0.309 176.385 176.117 -0.069 0.000 1.250 56 I CA -0.907 60.358 61.300 -0.057 0.000 0.996 56 I CB 1.144 39.105 38.000 -0.064 0.000 1.261 56 I HN 0.281 nan 8.210 nan 0.000 0.442 57 G N 1.684 110.453 108.800 -0.051 0.000 2.544 57 G HA2 0.289 4.249 3.960 0.000 0.000 0.242 57 G HA3 0.289 4.249 3.960 0.000 0.000 0.242 57 G C 0.812 175.676 174.900 -0.059 0.000 1.247 57 G CA 0.238 45.311 45.100 -0.044 0.000 0.840 57 G HN 1.085 nan 8.290 nan 0.000 0.578 58 S N 0.260 115.931 115.700 -0.048 0.000 2.489 58 S HA -0.139 4.331 4.470 0.000 0.000 0.228 58 S C 2.008 176.622 174.600 0.024 0.000 0.995 58 S CA 1.204 59.383 58.200 -0.036 0.000 0.934 58 S CB -0.130 63.076 63.200 0.010 0.000 0.771 58 S HN 0.741 nan 8.310 nan 0.000 0.522 59 Q N 1.475 121.284 119.800 0.015 0.000 2.234 59 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 59 Q C 0.131 176.123 176.000 -0.014 0.000 0.980 59 Q CA 1.618 57.429 55.803 0.012 0.000 0.869 59 Q CB -0.787 27.953 28.738 0.003 0.000 0.912 59 Q HN 0.527 nan 8.270 nan 0.000 0.436 60 D N 0.542 120.920 120.400 -0.036 0.000 2.358 60 D HA 0.131 4.771 4.640 0.000 0.000 0.224 60 D C 0.088 176.328 176.300 -0.100 0.000 1.123 60 D CA -0.247 53.715 54.000 -0.063 0.000 0.833 60 D CB -0.145 40.618 40.800 -0.061 0.000 0.946 60 D HN 0.185 nan 8.370 nan 0.000 0.505 61 M N 2.188 121.733 119.600 -0.092 0.000 2.246 61 M HA 0.017 4.497 4.480 0.000 0.000 0.327 61 M C 0.065 176.174 176.300 -0.319 0.000 1.090 61 M CA 0.187 55.397 55.300 -0.150 0.000 1.087 61 M CB 0.054 32.653 32.600 -0.001 0.000 1.587 61 M HN 0.112 nan 8.290 nan 0.000 0.444 62 N N 0.670 119.064 118.700 -0.509 0.000 2.934 62 N HA 0.399 5.139 4.740 0.000 0.000 0.253 62 N C -0.525 174.480 175.510 -0.841 0.000 1.466 62 N CA -0.766 51.920 53.050 -0.606 0.000 0.858 62 N CB 0.345 38.633 38.487 -0.333 0.000 1.459 62 N HN 0.443 nan 8.380 nan 0.000 0.532 63 D N -0.158 119.844 120.400 -0.663 0.000 2.133 63 D HA -0.160 4.480 4.640 0.000 0.000 0.195 63 D C 0.915 177.024 176.300 -0.317 0.000 0.997 63 D CA 1.647 55.338 54.000 -0.516 0.000 0.840 63 D CB -0.434 40.202 40.800 -0.273 0.000 0.947 63 D HN 0.599 nan 8.370 nan 0.000 0.452 64 N N -0.472 118.086 118.700 -0.236 0.000 2.104 64 N HA -0.120 4.621 4.740 0.000 0.000 0.190 64 N C 1.829 177.282 175.510 -0.095 0.000 1.024 64 N CA 0.875 53.846 53.050 -0.130 0.000 0.853 64 N CB -0.052 38.371 38.487 -0.106 0.000 1.008 64 N HN -0.004 nan 8.380 nan 0.000 0.424 65 V N -0.312 119.518 119.914 -0.140 0.000 2.343 65 V HA -0.223 3.897 4.120 0.000 0.000 0.247 65 V C 1.702 177.857 176.094 0.101 0.000 1.051 65 V CA 1.313 63.595 62.300 -0.031 0.000 1.036 65 V CB -0.629 31.174 31.823 -0.033 0.000 0.654 65 V HN 0.445 nan 8.190 nan 0.000 0.451 66 W N 0.044 121.216 121.300 -0.214 0.000 2.355 66 W HA -0.059 4.601 4.660 0.000 0.000 0.309 66 W C 2.323 178.742 176.519 -0.167 0.000 1.206 66 W CA 0.706 57.837 57.345 -0.357 0.000 1.284 66 W CB -1.403 27.442 29.460 -1.025 0.000 1.145 66 W HN 0.220 nan 8.180 nan 0.000 0.502 67 L N -0.407 120.876 121.223 0.099 0.000 2.046 67 L HA -0.235 4.105 4.340 0.000 0.000 0.208 67 L C 2.390 179.335 176.870 0.125 0.000 1.077 67 L CA 1.780 56.713 54.840 0.156 0.000 0.747 67 L CB -1.311 40.801 42.059 0.088 0.000 0.896 67 L HN -0.081 nan 8.230 nan 0.000 0.432 68 T N 0.107 114.710 114.554 0.082 0.000 2.674 68 T HA -0.184 4.166 4.350 0.000 0.000 0.265 68 T C 1.962 176.700 174.700 0.064 0.000 1.039 68 T CA 1.278 63.414 62.100 0.061 0.000 1.150 68 T CB -0.277 68.616 68.868 0.041 0.000 0.864 68 T HN 0.162 nan 8.240 nan 0.000 0.427 69 L N 0.626 121.902 121.223 0.089 0.000 1.989 69 L HA -0.173 4.167 4.340 0.000 0.000 0.211 69 L C 3.058 179.943 176.870 0.025 0.000 1.071 69 L CA 1.482 56.357 54.840 0.058 0.000 0.749 69 L CB -0.748 41.370 42.059 0.099 0.000 0.890 69 L HN 0.268 nan 8.230 nan 0.000 0.431 70 A N 0.055 122.939 122.820 0.107 0.000 1.873 70 A HA -0.291 4.029 4.320 0.000 0.000 0.218 70 A C 2.297 179.886 177.584 0.008 0.000 1.193 70 A CA 2.236 54.315 52.037 0.071 0.000 0.629 70 A CB -0.524 18.599 19.000 0.205 0.000 0.826 70 A HN 0.346 nan 8.150 nan 0.000 0.447 71 K N -0.697 119.726 120.400 0.039 0.000 2.057 71 K HA -0.191 4.129 4.320 0.000 0.000 0.207 71 K C 2.234 178.831 176.600 -0.006 0.000 1.049 71 K CA 1.764 58.062 56.287 0.019 0.000 0.931 71 K CB -0.146 32.374 32.500 0.034 0.000 0.714 71 K HN 0.418 nan 8.250 nan 0.000 0.440 72 K N 1.410 121.802 120.400 -0.013 0.000 2.032 72 K HA -0.114 4.206 4.320 0.000 0.000 0.209 72 K C 1.787 178.329 176.600 -0.097 0.000 1.048 72 K CA 1.332 57.603 56.287 -0.026 0.000 0.927 72 K CB -0.177 32.313 32.500 -0.016 0.000 0.712 72 K HN 0.055 nan 8.250 nan 0.000 0.441 73 I N 0.978 121.415 120.570 -0.221 0.000 2.252 73 I HA -0.261 3.909 4.170 0.000 0.000 0.245 73 I C 1.688 177.692 176.117 -0.188 0.000 1.102 73 I CA 0.992 62.009 61.300 -0.471 0.000 1.385 73 I CB -0.311 37.320 38.000 -0.615 0.000 1.064 73 I HN 0.246 nan 8.210 nan 0.000 0.414 74 N N 0.023 118.667 118.700 -0.093 0.000 2.223 74 N HA -0.126 4.614 4.740 0.000 0.000 0.185 74 N C 1.811 177.331 175.510 0.016 0.000 1.016 74 N CA 1.463 54.498 53.050 -0.025 0.000 0.863 74 N CB -0.372 38.101 38.487 -0.025 0.000 0.983 74 N HN 0.299 nan 8.380 nan 0.000 0.429 75 T N 0.559 115.124 114.554 0.020 0.000 2.894 75 T HA -0.021 4.329 4.350 0.000 0.000 0.258 75 T C 0.665 175.410 174.700 0.076 0.000 1.043 75 T CA 0.888 63.012 62.100 0.039 0.000 1.141 75 T CB -0.041 68.846 68.868 0.031 0.000 0.873 75 T HN 0.125 nan 8.240 nan 0.000 0.449 76 D N 0.247 120.724 120.400 0.127 0.000 2.339 76 D HA 0.138 4.779 4.640 0.000 0.000 0.217 76 D C 1.767 178.236 176.300 0.282 0.000 1.050 76 D CA -0.093 54.029 54.000 0.204 0.000 0.856 76 D CB -0.578 40.391 40.800 0.282 0.000 0.922 76 D HN 0.269 nan 8.370 nan 0.000 0.518 77 c N 0.882 119.640 118.600 0.264 0.000 2.349 77 c HA -0.230 4.340 4.570 0.000 0.000 0.274 77 c C 2.156 176.316 174.090 0.116 0.000 1.178 77 c CA 1.247 57.730 56.329 0.256 0.000 1.769 77 c CB -0.487 42.118 42.510 0.160 0.000 2.047 77 c HN 0.334 nan 8.230 nan 0.000 0.448 78 D N 0.123 120.568 120.400 0.075 0.000 2.149 78 D HA -0.120 4.521 4.640 0.000 0.000 0.198 78 D C 2.109 178.415 176.300 0.011 0.000 0.990 78 D CA 1.226 55.245 54.000 0.033 0.000 0.839 78 D CB -0.497 40.320 40.800 0.028 0.000 0.948 78 D HN 0.663 nan 8.370 nan 0.000 0.460 79 K N -0.400 120.013 120.400 0.021 0.000 2.515 79 K HA -0.002 4.318 4.320 0.000 0.000 0.196 79 K C 1.017 177.586 176.600 -0.052 0.000 1.038 79 K CA 0.476 56.763 56.287 -0.001 0.000 0.967 79 K CB 0.277 32.793 32.500 0.027 0.000 0.780 79 K HN -0.012 nan 8.250 nan 0.000 0.483 80 T N -0.864 113.623 114.554 -0.111 0.000 2.816 80 T HA 0.116 4.466 4.350 0.000 0.000 0.299 80 T C -0.691 173.877 174.700 -0.220 0.000 1.230 80 T CA -0.809 61.169 62.100 -0.203 0.000 1.007 80 T CB 1.742 70.398 68.868 -0.353 0.000 1.289 80 T HN -0.152 nan 8.240 nan 0.000 0.508 81 D N 0.386 120.660 120.400 -0.211 0.000 2.271 81 D HA 0.288 4.928 4.640 0.000 0.000 0.206 81 D C 0.882 177.068 176.300 -0.190 0.000 0.967 81 D CA 0.912 54.817 54.000 -0.159 0.000 0.867 81 D CB 0.456 41.192 40.800 -0.106 0.000 0.960 81 D HN 0.771 nan 8.370 nan 0.000 0.509 82 G N -0.657 107.950 108.800 -0.322 0.000 2.466 82 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 82 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 82 G C -1.820 172.797 174.900 -0.472 0.000 1.460 82 G CA -0.888 44.040 45.100 -0.286 0.000 0.791 82 G HN -0.055 nan 8.290 nan 0.000 0.505 83 F N -0.529 119.411 119.950 -0.017 0.000 2.546 83 F HA 0.710 5.237 4.527 0.000 0.000 0.320 83 F C 0.128 175.916 175.800 -0.021 0.000 1.076 83 F CA -0.971 57.022 58.000 -0.012 0.000 0.928 83 F CB 2.792 41.788 39.000 -0.005 0.000 1.189 83 F HN 0.270 nan 8.300 nan 0.000 0.465 84 V N 4.347 124.367 119.914 0.176 0.000 2.483 84 V HA 0.440 4.560 4.120 0.000 0.000 0.297 84 V C -0.365 175.789 176.094 0.100 0.000 1.027 84 V CA -0.672 61.682 62.300 0.090 0.000 0.855 84 V CB 1.791 33.634 31.823 0.033 0.000 0.995 84 V HN 0.539 nan 8.190 nan 0.000 0.424 85 I N 4.582 125.197 120.570 0.073 0.000 2.362 85 I HA 0.404 4.574 4.170 0.000 0.000 0.289 85 I C 0.458 176.618 176.117 0.071 0.000 0.994 85 I CA -0.360 60.985 61.300 0.075 0.000 1.158 85 I CB 2.183 40.221 38.000 0.064 0.000 1.315 85 I HN 0.650 nan 8.210 nan 0.000 0.451 86 T N 2.304 116.905 114.554 0.079 0.000 2.806 86 T HA 0.427 4.777 4.350 0.000 0.000 0.290 86 T C -0.474 174.305 174.700 0.132 0.000 0.966 86 T CA -0.513 61.636 62.100 0.081 0.000 1.060 86 T CB 1.380 70.280 68.868 0.054 0.000 0.927 86 T HN 0.551 nan 8.240 nan 0.000 0.485 87 H N 0.795 119.869 119.070 0.008 0.000 3.046 87 H HA 0.461 5.017 4.556 0.000 0.000 0.363 87 H C 0.164 175.510 175.328 0.029 0.000 1.203 87 H CA -0.413 55.648 56.048 0.022 0.000 1.169 87 H CB 1.817 31.589 29.762 0.016 0.000 1.851 87 H HN 1.026 nan 8.280 nan 0.000 0.546 88 G N 0.512 109.363 108.800 0.085 0.000 2.544 88 G HA2 0.161 4.121 3.960 0.000 0.000 0.242 88 G HA3 0.161 4.121 3.960 0.000 0.000 0.242 88 G C 1.041 176.132 174.900 0.319 0.000 1.247 88 G CA 0.286 45.469 45.100 0.139 0.000 0.840 88 G HN 0.661 nan 8.290 nan 0.000 0.578 89 T N -1.358 113.352 114.554 0.261 0.000 3.088 89 T HA 0.016 4.366 4.350 0.000 0.000 0.259 89 T C 1.666 176.586 174.700 0.366 0.000 1.122 89 T CA 1.105 63.434 62.100 0.382 0.000 1.095 89 T CB 0.045 69.176 68.868 0.438 0.000 0.930 89 T HN 0.469 nan 8.240 nan 0.000 0.508 90 E N 2.223 122.569 120.200 0.243 0.000 2.051 90 E HA -0.061 4.289 4.350 0.000 0.000 0.192 90 E C 2.023 178.749 176.600 0.209 0.000 0.991 90 E CA 1.859 58.365 56.400 0.177 0.000 0.799 90 E CB -0.263 29.508 29.700 0.118 0.000 0.748 90 E HN 0.804 nan 8.360 nan 0.000 0.449 91 T N -2.777 111.942 114.554 0.275 0.000 3.200 91 T HA 0.244 4.594 4.350 0.000 0.000 0.284 91 T C 1.255 176.117 174.700 0.270 0.000 1.009 91 T CA -0.137 62.134 62.100 0.285 0.000 0.907 91 T CB -0.070 68.981 68.868 0.304 0.000 1.120 91 T HN -0.005 nan 8.240 nan 0.000 0.534 92 M N 2.887 122.614 119.600 0.211 0.000 2.108 92 M HA -0.225 4.255 4.480 0.000 0.000 0.257 92 M C 2.253 178.500 176.300 -0.089 0.000 1.071 92 M CA 2.492 57.709 55.300 -0.138 0.000 1.093 92 M CB -0.343 32.187 32.600 -0.117 0.000 1.345 92 M HN 0.507 nan 8.290 nan 0.000 0.403 93 E N -0.648 119.616 120.200 0.106 0.000 2.204 93 E HA -0.233 4.117 4.350 0.000 0.000 0.194 93 E C 1.528 178.178 176.600 0.083 0.000 0.989 93 E CA 1.627 58.086 56.400 0.097 0.000 0.824 93 E CB -0.535 29.263 29.700 0.163 0.000 0.756 93 E HN 0.740 nan 8.360 nan 0.000 0.477 94 E N 0.765 121.048 120.200 0.138 0.000 2.033 94 E HA -0.078 4.272 4.350 0.000 0.000 0.189 94 E C 2.173 178.735 176.600 -0.064 0.000 0.979 94 E CA 1.619 58.127 56.400 0.180 0.000 0.802 94 E CB -0.101 29.855 29.700 0.428 0.000 0.763 94 E HN 0.209 nan 8.360 nan 0.000 0.449 95 T N 1.269 115.808 114.554 -0.024 0.000 2.720 95 T HA -0.211 4.140 4.350 0.000 0.000 0.268 95 T C 2.015 176.538 174.700 -0.295 0.000 1.037 95 T CA 1.326 63.244 62.100 -0.303 0.000 1.144 95 T CB -0.309 68.534 68.868 -0.042 0.000 0.864 95 T HN 0.256 nan 8.240 nan 0.000 0.444 96 A N 0.452 123.157 122.820 -0.191 0.000 1.908 96 A HA -0.124 4.196 4.320 0.000 0.000 0.218 96 A C 2.133 179.684 177.584 -0.055 0.000 1.181 96 A CA 1.558 53.517 52.037 -0.131 0.000 0.627 96 A CB -0.933 18.000 19.000 -0.112 0.000 0.818 96 A HN 0.555 nan 8.150 nan 0.000 0.445 97 Y N -1.085 119.106 120.300 -0.181 0.000 2.263 97 Y HA -0.086 4.465 4.550 0.000 0.000 0.292 97 Y C 1.927 177.690 175.900 -0.227 0.000 1.130 97 Y CA 0.850 58.854 58.100 -0.161 0.000 1.179 97 Y CB -0.724 37.672 38.460 -0.107 0.000 0.998 97 Y HN 0.349 nan 8.280 nan 0.000 0.532 98 F N 0.180 119.796 119.950 -0.557 0.000 2.069 98 F HA -0.283 4.244 4.527 0.000 0.000 0.298 98 F C 2.023 177.531 175.800 -0.486 0.000 1.113 98 F CA 1.971 59.547 58.000 -0.708 0.000 1.214 98 F CB -0.571 37.701 39.000 -1.214 0.000 0.978 98 F HN 0.000 nan 8.300 nan 0.000 0.474 99 L N -0.181 120.888 121.223 -0.257 0.000 2.083 99 L HA -0.225 4.115 4.340 0.000 0.000 0.209 99 L C 2.114 178.835 176.870 -0.247 0.000 1.083 99 L CA 1.664 56.370 54.840 -0.223 0.000 0.752 99 L CB -0.938 41.043 42.059 -0.130 0.000 0.899 99 L HN 0.135 nan 8.230 nan 0.000 0.433 100 D N -0.039 120.239 120.400 -0.204 0.000 2.228 100 D HA -0.187 4.453 4.640 0.000 0.000 0.203 100 D C 1.864 178.066 176.300 -0.163 0.000 0.988 100 D CA 1.089 55.010 54.000 -0.131 0.000 0.864 100 D CB 0.231 41.030 40.800 -0.002 0.000 0.928 100 D HN 0.067 nan 8.370 nan 0.000 0.469 101 L N -0.758 120.251 121.223 -0.355 0.000 2.470 101 L HA 0.164 4.504 4.340 0.000 0.000 0.219 101 L C 2.162 178.842 176.870 -0.316 0.000 1.071 101 L CA 1.169 55.795 54.840 -0.357 0.000 0.850 101 L CB -0.403 41.283 42.059 -0.621 0.000 1.040 101 L HN 0.170 nan 8.230 nan 0.000 0.475 102 T N -5.495 108.789 114.554 -0.449 0.000 2.985 102 T HA 0.222 4.572 4.350 0.000 0.000 0.254 102 T C 0.670 175.240 174.700 -0.217 0.000 1.021 102 T CA -0.116 61.757 62.100 -0.379 0.000 0.957 102 T CB 0.044 68.525 68.868 -0.644 0.000 1.047 102 T HN -0.150 nan 8.240 nan 0.000 0.511 103 V N 2.922 122.725 119.914 -0.185 0.000 2.572 103 V HA 0.263 4.384 4.120 0.000 0.000 0.291 103 V C 0.892 176.942 176.094 -0.074 0.000 1.039 103 V CA -0.077 62.153 62.300 -0.116 0.000 1.055 103 V CB 1.159 32.916 31.823 -0.110 0.000 0.969 103 V HN 0.295 nan 8.190 nan 0.000 0.482 104 K N 2.025 122.393 120.400 -0.053 0.000 2.380 104 K HA 0.174 4.494 4.320 0.000 0.000 0.198 104 K C 0.563 177.161 176.600 -0.004 0.000 1.070 104 K CA 0.062 56.330 56.287 -0.032 0.000 1.040 104 K CB 0.153 32.632 32.500 -0.035 0.000 0.903 104 K HN 0.684 nan 8.250 nan 0.000 0.549 105 c N 3.704 122.309 118.600 0.008 0.000 2.702 105 c HA 0.004 4.574 4.570 0.000 0.000 0.411 105 c C 1.424 175.546 174.090 0.053 0.000 1.286 105 c CA 0.118 56.478 56.329 0.051 0.000 1.979 105 c CB 0.125 42.700 42.510 0.108 0.000 2.728 105 c HN 0.584 nan 8.230 nan 0.000 0.652 106 D N 1.414 121.849 120.400 0.058 0.000 2.398 106 D HA 0.132 4.772 4.640 0.000 0.000 0.210 106 D C 0.115 176.442 176.300 0.045 0.000 1.094 106 D CA 0.064 54.090 54.000 0.043 0.000 0.839 106 D CB -0.076 40.740 40.800 0.026 0.000 0.963 106 D HN 0.353 nan 8.370 nan 0.000 0.506 107 K N 1.262 121.705 120.400 0.073 0.000 2.118 107 K HA 0.467 4.787 4.320 0.000 0.000 0.264 107 K C -2.524 174.127 176.600 0.085 0.000 1.000 107 K CA -2.013 54.310 56.287 0.061 0.000 0.929 107 K CB 0.539 33.066 32.500 0.046 0.000 1.021 107 K HN -0.097 nan 8.250 nan 0.000 0.463 108 P HA 0.012 nan 4.420 nan 0.000 0.264 108 P C -1.082 176.286 177.300 0.114 0.000 1.193 108 P CA -0.134 62.993 63.100 0.045 0.000 0.763 108 P CB 0.531 32.242 31.700 0.018 0.000 0.810 109 V N 4.924 124.889 119.914 0.084 0.000 2.444 109 V HA 0.349 4.469 4.120 0.000 0.000 0.294 109 V C -0.124 175.986 176.094 0.027 0.000 1.022 109 V CA -0.527 61.837 62.300 0.106 0.000 0.850 109 V CB 2.154 33.993 31.823 0.028 0.000 0.992 109 V HN 0.199 nan 8.190 nan 0.000 0.426 110 V N 5.892 125.827 119.914 0.035 0.000 2.531 110 V HA 0.521 4.641 4.120 0.000 0.000 0.301 110 V C -0.096 175.983 176.094 -0.025 0.000 1.034 110 V CA -0.527 61.764 62.300 -0.014 0.000 0.865 110 V CB 1.891 33.702 31.823 -0.019 0.000 0.995 110 V HN 0.824 nan 8.190 nan 0.000 0.424 111 M N 4.614 124.173 119.600 -0.068 0.000 2.367 111 M HA 0.782 5.262 4.480 0.000 0.000 0.339 111 M C -0.736 175.499 176.300 -0.110 0.000 1.177 111 M CA -0.742 54.508 55.300 -0.085 0.000 1.068 111 M CB 2.038 34.551 32.600 -0.145 0.000 1.602 111 M HN 0.465 nan 8.290 nan 0.000 0.457 112 V N 1.039 120.907 119.914 -0.076 0.000 3.048 112 V HA 0.963 5.083 4.120 0.000 0.000 0.303 112 V C -0.871 175.206 176.094 -0.030 0.000 1.214 112 V CA -0.067 62.186 62.300 -0.078 0.000 0.984 112 V CB 2.385 34.182 31.823 -0.044 0.000 1.054 112 V HN 1.023 nan 8.190 nan 0.000 0.430 113 G N 2.745 111.527 108.800 -0.030 0.000 2.815 113 G HA2 0.991 4.951 3.960 0.000 0.000 0.305 113 G HA3 0.991 4.951 3.960 0.000 0.000 0.305 113 G C -1.146 173.789 174.900 0.059 0.000 1.277 113 G CA -0.172 44.948 45.100 0.033 0.000 0.795 113 G HN 1.766 nan 8.290 nan 0.000 0.528 114 A N -0.836 122.040 122.820 0.094 0.000 2.517 114 A HA 0.607 4.927 4.320 0.000 0.000 0.297 114 A C 0.175 177.828 177.584 0.116 0.000 1.050 114 A CA -0.463 51.634 52.037 0.100 0.000 0.694 114 A CB 1.597 20.644 19.000 0.078 0.000 1.277 114 A HN 0.481 nan 8.150 nan 0.000 0.400 115 M N 0.816 120.487 119.600 0.118 0.000 2.502 115 M HA 0.140 4.620 4.480 0.000 0.000 0.243 115 M C 0.487 176.829 176.300 0.069 0.000 1.130 115 M CA 0.930 56.291 55.300 0.101 0.000 1.055 115 M CB -0.640 32.019 32.600 0.099 0.000 1.457 115 M HN 0.664 nan 8.290 nan 0.000 0.488 116 R N 0.347 120.886 120.500 0.065 0.000 2.670 116 R HA 0.457 4.797 4.340 0.000 0.000 0.289 116 R C -2.502 173.825 176.300 0.045 0.000 0.965 116 R CA -1.768 54.362 56.100 0.049 0.000 0.899 116 R CB 0.993 31.321 30.300 0.046 0.000 1.173 116 R HN -0.113 nan 8.270 nan 0.000 0.456 117 P HA -0.061 nan 4.420 nan 0.000 0.265 117 P C 0.516 177.834 177.300 0.030 0.000 1.193 117 P CA 0.208 63.326 63.100 0.030 0.000 0.765 117 P CB 0.755 32.469 31.700 0.022 0.000 0.823 118 S N 0.564 116.282 115.700 0.030 0.000 2.507 118 S HA -0.122 4.349 4.470 0.000 0.000 0.235 118 S C 1.288 175.902 174.600 0.023 0.000 0.988 118 S CA 1.404 59.622 58.200 0.030 0.000 0.944 118 S CB -1.227 61.992 63.200 0.030 0.000 0.762 118 S HN 0.570 nan 8.310 nan 0.000 0.526 119 T N -0.884 113.681 114.554 0.018 0.000 3.122 119 T HA 0.291 4.642 4.350 0.000 0.000 0.250 119 T C 0.588 175.295 174.700 0.013 0.000 1.067 119 T CA 0.055 62.163 62.100 0.014 0.000 0.966 119 T CB -0.061 68.814 68.868 0.011 0.000 1.002 119 T HN 0.324 nan 8.240 nan 0.000 0.542 120 S N 0.760 116.470 115.700 0.016 0.000 2.632 120 S HA 0.551 5.021 4.470 0.000 0.000 0.267 120 S C 0.270 174.878 174.600 0.013 0.000 1.276 120 S CA -0.822 57.387 58.200 0.015 0.000 0.998 120 S CB 0.377 63.588 63.200 0.019 0.000 0.953 120 S HN 0.461 nan 8.310 nan 0.000 0.547 121 M N 2.841 122.447 119.600 0.010 0.000 2.252 121 M HA 0.066 4.546 4.480 0.000 0.000 0.348 121 M C 0.608 176.914 176.300 0.010 0.000 1.334 121 M CA 0.736 56.040 55.300 0.007 0.000 1.071 121 M CB 0.175 32.777 32.600 0.005 0.000 1.763 121 M HN 0.924 nan 8.290 nan 0.000 0.452 122 S N 1.592 117.296 115.700 0.007 0.000 3.631 122 S HA -0.161 4.309 4.470 0.000 0.000 0.366 122 S C 0.055 174.670 174.600 0.026 0.000 0.993 122 S CA 0.299 58.505 58.200 0.010 0.000 1.167 122 S CB -1.742 61.464 63.200 0.009 0.000 0.909 122 S HN 0.949 nan 8.310 nan 0.000 0.478 123 A N 1.386 124.223 122.820 0.029 0.000 2.511 123 A HA 0.380 4.700 4.320 0.000 0.000 0.242 123 A C 1.279 178.901 177.584 0.063 0.000 1.069 123 A CA 0.247 52.310 52.037 0.043 0.000 0.763 123 A CB 0.270 19.294 19.000 0.039 0.000 1.001 123 A HN 0.568 nan 8.150 nan 0.000 0.498 124 D N 2.626 123.073 120.400 0.078 0.000 2.333 124 D HA -0.013 4.628 4.640 0.000 0.000 0.208 124 D C 1.510 177.882 176.300 0.120 0.000 0.984 124 D CA 0.926 54.992 54.000 0.109 0.000 0.873 124 D CB -0.756 40.110 40.800 0.110 0.000 0.935 124 D HN 0.564 nan 8.370 nan 0.000 0.521 125 G N 2.329 111.185 108.800 0.094 0.000 2.553 125 G HA2 -0.256 3.705 3.960 0.000 0.000 0.218 125 G HA3 -0.256 3.705 3.960 0.000 0.000 0.218 125 G C -0.562 174.403 174.900 0.108 0.000 1.195 125 G CA 1.069 46.222 45.100 0.088 0.000 0.779 125 G HN 0.330 nan 8.290 nan 0.000 0.577 126 P HA -0.145 nan 4.420 nan 0.000 0.214 126 P C 1.606 179.046 177.300 0.232 0.000 1.163 126 P CA 0.937 64.120 63.100 0.140 0.000 0.889 126 P CB -0.141 31.621 31.700 0.104 0.000 0.790 127 F N 0.079 120.061 119.950 0.054 0.000 2.234 127 F HA -0.029 4.498 4.527 0.000 0.000 0.296 127 F C 1.847 177.717 175.800 0.117 0.000 1.089 127 F CA 1.114 59.162 58.000 0.080 0.000 1.343 127 F CB -1.257 37.765 39.000 0.037 0.000 1.040 127 F HN -0.126 nan 8.300 nan 0.000 0.498 128 N N 0.282 119.041 118.700 0.098 0.000 2.069 128 N HA -0.232 4.508 4.740 0.000 0.000 0.191 128 N C 2.108 177.605 175.510 -0.022 0.000 1.031 128 N CA 1.297 54.336 53.050 -0.019 0.000 0.852 128 N CB -0.281 38.221 38.487 0.024 0.000 1.018 128 N HN 0.283 nan 8.380 nan 0.000 0.423 129 L N 0.014 121.268 121.223 0.052 0.000 2.012 129 L HA -0.252 4.088 4.340 0.000 0.000 0.210 129 L C 2.289 179.190 176.870 0.052 0.000 1.073 129 L CA 1.471 56.342 54.840 0.052 0.000 0.748 129 L CB -0.377 41.733 42.059 0.084 0.000 0.891 129 L HN 0.308 nan 8.230 nan 0.000 0.431 130 Y N 1.007 121.294 120.300 -0.023 0.000 2.128 130 Y HA -0.317 4.234 4.550 0.000 0.000 0.284 130 Y C 2.451 178.274 175.900 -0.128 0.000 1.154 130 Y CA 2.164 60.245 58.100 -0.031 0.000 1.149 130 Y CB -0.270 38.235 38.460 0.075 0.000 0.976 130 Y HN 0.279 nan 8.280 nan 0.000 0.505 131 N N 0.334 118.918 118.700 -0.192 0.000 2.309 131 N HA -0.120 4.620 4.740 0.000 0.000 0.182 131 N C 1.855 177.221 175.510 -0.239 0.000 1.018 131 N CA 1.149 54.011 53.050 -0.313 0.000 0.876 131 N CB -0.538 37.710 38.487 -0.399 0.000 0.972 131 N HN 0.550 nan 8.380 nan 0.000 0.434 132 A N 0.448 123.167 122.820 -0.168 0.000 1.930 132 A HA -0.039 4.282 4.320 0.000 0.000 0.217 132 A C 2.437 179.944 177.584 -0.128 0.000 1.175 132 A CA 0.973 52.936 52.037 -0.123 0.000 0.627 132 A CB -0.575 18.379 19.000 -0.077 0.000 0.815 132 A HN 0.089 nan 8.150 nan 0.000 0.443 133 V N -0.361 119.457 119.914 -0.160 0.000 2.343 133 V HA -0.216 3.904 4.120 0.000 0.000 0.247 133 V C 2.566 178.538 176.094 -0.203 0.000 1.051 133 V CA 1.887 64.088 62.300 -0.164 0.000 1.036 133 V CB -0.709 31.022 31.823 -0.154 0.000 0.654 133 V HN 0.367 nan 8.190 nan 0.000 0.451 134 V N -0.077 119.654 119.914 -0.305 0.000 2.287 134 V HA -0.294 3.826 4.120 0.000 0.000 0.248 134 V C 2.579 178.577 176.094 -0.160 0.000 1.053 134 V CA 2.739 64.876 62.300 -0.272 0.000 1.027 134 V CB -0.972 30.647 31.823 -0.339 0.000 0.646 134 V HN 0.608 nan 8.190 nan 0.000 0.447 135 T N 0.238 114.705 114.554 -0.144 0.000 2.746 135 T HA -0.127 4.223 4.350 0.000 0.000 0.267 135 T C 2.000 176.678 174.700 -0.037 0.000 1.039 135 T CA 1.562 63.616 62.100 -0.077 0.000 1.142 135 T CB -0.399 68.429 68.868 -0.067 0.000 0.866 135 T HN 0.568 nan 8.240 nan 0.000 0.444 136 A N 1.027 123.813 122.820 -0.056 0.000 2.015 136 A HA 0.298 4.619 4.320 0.000 0.000 0.219 136 A C 2.386 179.943 177.584 -0.046 0.000 1.163 136 A CA 1.504 53.519 52.037 -0.037 0.000 0.646 136 A CB -0.627 18.350 19.000 -0.039 0.000 0.806 136 A HN 0.493 nan 8.150 nan 0.000 0.448 137 A N -0.984 121.798 122.820 -0.064 0.000 2.218 137 A HA 0.147 4.467 4.320 0.000 0.000 0.209 137 A C 0.737 178.299 177.584 -0.036 0.000 1.168 137 A CA 0.317 52.318 52.037 -0.059 0.000 0.804 137 A CB -0.116 18.837 19.000 -0.077 0.000 0.834 137 A HN 0.383 nan 8.150 nan 0.000 0.482 138 D N 0.704 121.092 120.400 -0.020 0.000 2.312 138 D HA 0.114 4.754 4.640 0.000 0.000 0.252 138 D C 1.178 177.498 176.300 0.034 0.000 1.150 138 D CA -0.117 53.889 54.000 0.011 0.000 0.870 138 D CB 1.140 41.956 40.800 0.027 0.000 1.153 138 D HN 0.428 nan 8.370 nan 0.000 0.457 139 K N 2.794 123.211 120.400 0.028 0.000 2.362 139 K HA -0.033 4.287 4.320 0.000 0.000 0.200 139 K C 1.237 177.861 176.600 0.040 0.000 1.046 139 K CA 0.990 57.291 56.287 0.023 0.000 0.952 139 K CB 0.102 32.610 32.500 0.014 0.000 0.753 139 K HN 0.207 nan 8.250 nan 0.000 0.466 140 A N 0.838 123.710 122.820 0.087 0.000 2.208 140 A HA 0.075 4.395 4.320 0.000 0.000 0.209 140 A C 1.636 179.270 177.584 0.084 0.000 1.161 140 A CA 0.691 52.798 52.037 0.116 0.000 0.782 140 A CB -0.207 18.933 19.000 0.234 0.000 0.816 140 A HN 0.338 nan 8.150 nan 0.000 0.477 141 S N 0.061 115.837 115.700 0.126 0.000 2.528 141 S HA 0.351 4.821 4.470 0.000 0.000 0.219 141 S C 1.149 175.714 174.600 -0.058 0.000 0.985 141 S CA 0.275 58.508 58.200 0.055 0.000 0.914 141 S CB -0.222 63.064 63.200 0.143 0.000 0.776 141 S HN 0.730 nan 8.310 nan 0.000 0.526 142 A N 2.349 125.150 122.820 -0.032 0.000 2.531 142 A HA 0.293 4.613 4.320 0.000 0.000 0.236 142 A C 0.799 178.349 177.584 -0.056 0.000 1.062 142 A CA -0.144 51.873 52.037 -0.033 0.000 0.760 142 A CB -0.150 18.842 19.000 -0.014 0.000 0.995 142 A HN 0.483 nan 8.150 nan 0.000 0.501 143 N N 0.081 118.766 118.700 -0.026 0.000 2.829 143 N HA -0.157 4.583 4.740 0.000 0.000 0.250 143 N C 0.366 175.874 175.510 -0.002 0.000 1.090 143 N CA 1.421 54.482 53.050 0.019 0.000 0.781 143 N CB -0.665 37.829 38.487 0.012 0.000 1.124 143 N HN 0.815 nan 8.380 nan 0.000 0.559 144 R N 0.764 121.177 120.500 -0.146 0.000 2.468 144 R HA 0.322 4.662 4.340 0.000 0.000 0.280 144 R C 1.234 177.228 176.300 -0.510 0.000 0.963 144 R CA 0.550 56.501 56.100 -0.248 0.000 1.083 144 R CB 0.645 30.773 30.300 -0.288 0.000 1.200 144 R HN 0.342 nan 8.270 nan 0.000 0.541 145 G N 0.719 109.047 108.800 -0.787 0.000 2.760 145 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 145 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 145 G C -0.281 174.406 174.900 -0.355 0.000 1.359 145 G CA -0.766 43.768 45.100 -0.943 0.000 0.861 145 G HN 0.004 nan 8.290 nan 0.000 0.541 146 V N 0.582 120.357 119.914 -0.232 0.000 2.963 146 V HA 0.496 4.616 4.120 0.000 0.000 0.306 146 V C 1.101 177.121 176.094 -0.123 0.000 1.077 146 V CA 0.317 62.536 62.300 -0.136 0.000 1.124 146 V CB 1.005 32.762 31.823 -0.110 0.000 0.987 146 V HN 0.677 nan 8.190 nan 0.000 0.487 147 L N 3.821 124.988 121.223 -0.094 0.000 2.370 147 L HA 0.645 4.985 4.340 0.000 0.000 0.266 147 L C -0.930 175.883 176.870 -0.096 0.000 1.002 147 L CA -0.837 53.952 54.840 -0.084 0.000 0.818 147 L CB 2.260 44.285 42.059 -0.057 0.000 1.325 147 L HN 0.295 nan 8.230 nan 0.000 0.418 148 V N 2.890 122.739 119.914 -0.109 0.000 2.409 148 V HA 0.423 4.543 4.120 0.000 0.000 0.291 148 V C -0.279 175.732 176.094 -0.138 0.000 1.020 148 V CA -0.598 61.606 62.300 -0.159 0.000 0.848 148 V CB 2.189 33.879 31.823 -0.221 0.000 0.990 148 V HN 0.413 nan 8.190 nan 0.000 0.430 149 V N 6.673 126.503 119.914 -0.140 0.000 2.384 149 V HA 0.642 4.763 4.120 0.000 0.000 0.287 149 V C -0.177 175.844 176.094 -0.121 0.000 1.020 149 V CA -0.280 61.948 62.300 -0.120 0.000 0.850 149 V CB 1.540 33.294 31.823 -0.115 0.000 0.987 149 V HN 0.752 nan 8.190 nan 0.000 0.436 150 M N 3.605 123.155 119.600 -0.083 0.000 2.421 150 M HA 0.417 4.897 4.480 0.000 0.000 0.287 150 M C 0.036 176.349 176.300 0.021 0.000 1.183 150 M CA -0.742 54.543 55.300 -0.024 0.000 0.916 150 M CB 1.374 33.987 32.600 0.022 0.000 1.701 150 M HN 0.710 nan 8.290 nan 0.000 0.470 151 N N 2.518 121.244 118.700 0.043 0.000 2.705 151 N HA -0.199 4.542 4.740 0.000 0.000 0.255 151 N C -0.672 174.866 175.510 0.046 0.000 1.008 151 N CA 1.522 54.616 53.050 0.072 0.000 0.742 151 N CB -0.786 37.767 38.487 0.109 0.000 0.906 151 N HN 0.767 nan 8.380 nan 0.000 0.541 152 D N -2.566 117.814 120.400 -0.033 0.000 3.077 152 D HA -0.175 4.465 4.640 0.000 0.000 0.217 152 D C -0.518 175.748 176.300 -0.057 0.000 1.162 152 D CA 1.818 55.772 54.000 -0.076 0.000 0.943 152 D CB -1.696 39.095 40.800 -0.016 0.000 1.122 152 D HN 0.568 nan 8.370 nan 0.000 0.413 153 T N -0.288 114.229 114.554 -0.062 0.000 2.861 153 T HA 0.589 4.939 4.350 0.000 0.000 0.287 153 T C 0.118 174.723 174.700 -0.157 0.000 1.003 153 T CA -0.643 61.376 62.100 -0.135 0.000 0.977 153 T CB 2.766 71.583 68.868 -0.086 0.000 0.996 153 T HN -0.146 nan 8.240 nan 0.000 0.448 154 V N 4.488 124.280 119.914 -0.204 0.000 2.383 154 V HA 0.504 4.624 4.120 0.000 0.000 0.275 154 V C -0.355 175.682 176.094 -0.095 0.000 1.036 154 V CA -0.616 61.615 62.300 -0.115 0.000 0.889 154 V CB 0.698 32.494 31.823 -0.045 0.000 0.985 154 V HN 0.660 nan 8.190 nan 0.000 0.459 155 L N 4.605 125.786 121.223 -0.070 0.000 2.333 155 L HA 0.600 4.940 4.340 0.000 0.000 0.269 155 L C 0.030 176.870 176.870 -0.049 0.000 1.010 155 L CA -0.647 54.161 54.840 -0.053 0.000 0.818 155 L CB 1.922 43.960 42.059 -0.036 0.000 1.306 155 L HN 0.719 nan 8.230 nan 0.000 0.430 156 D N 0.910 121.286 120.400 -0.041 0.000 2.255 156 D HA 0.090 4.730 4.640 0.000 0.000 0.249 156 D C 0.916 177.191 176.300 -0.041 0.000 1.078 156 D CA -0.349 53.619 54.000 -0.053 0.000 0.896 156 D CB 2.143 42.914 40.800 -0.050 0.000 1.194 156 D HN 0.631 nan 8.370 nan 0.000 0.429 157 G N 2.081 110.854 108.800 -0.044 0.000 2.479 157 G HA2 -0.302 3.659 3.960 0.000 0.000 0.220 157 G HA3 -0.302 3.659 3.960 0.000 0.000 0.220 157 G C 1.519 176.424 174.900 0.007 0.000 1.115 157 G CA 0.483 45.576 45.100 -0.011 0.000 0.757 157 G HN 0.612 nan 8.290 nan 0.000 0.560 158 R N -0.130 120.360 120.500 -0.016 0.000 2.055 158 R HA -0.011 4.330 4.340 0.000 0.000 0.226 158 R C 1.917 178.085 176.300 -0.221 0.000 1.135 158 R CA 1.538 57.510 56.100 -0.212 0.000 0.959 158 R CB -0.229 30.018 30.300 -0.089 0.000 0.854 158 R HN 0.257 nan 8.270 nan 0.000 0.431 159 D N -0.180 120.177 120.400 -0.071 0.000 2.348 159 D HA -0.010 4.630 4.640 0.000 0.000 0.211 159 D C -0.158 176.143 176.300 0.002 0.000 0.998 159 D CA 0.028 54.020 54.000 -0.014 0.000 0.873 159 D CB 0.408 41.256 40.800 0.079 0.000 0.925 159 D HN -0.056 nan 8.370 nan 0.000 0.524 160 V N 0.099 120.017 119.914 0.007 0.000 2.637 160 V HA 0.369 4.490 4.120 0.000 0.000 0.296 160 V C 0.128 176.284 176.094 0.104 0.000 1.046 160 V CA 0.643 62.983 62.300 0.067 0.000 1.066 160 V CB 1.245 33.105 31.823 0.062 0.000 0.968 160 V HN 0.169 nan 8.190 nan 0.000 0.483 161 T N 5.372 120.013 114.554 0.144 0.000 2.821 161 T HA 0.346 4.696 4.350 0.000 0.000 0.306 161 T C -0.995 173.714 174.700 0.015 0.000 1.313 161 T CA -0.798 61.370 62.100 0.113 0.000 1.012 161 T CB 1.488 70.379 68.868 0.038 0.000 1.298 161 T HN 0.840 nan 8.240 nan 0.000 0.502 162 K N 1.882 122.206 120.400 -0.127 0.000 2.285 162 K HA 0.362 4.682 4.320 0.000 0.000 0.286 162 K C 1.306 177.755 176.600 -0.252 0.000 1.072 162 K CA 0.014 56.009 56.287 -0.487 0.000 0.913 162 K CB 0.534 32.724 32.500 -0.515 0.000 1.067 162 K HN 0.738 nan 8.250 nan 0.000 0.479 163 T N 0.566 114.982 114.554 -0.230 0.000 3.057 163 T HA 0.054 4.404 4.350 0.000 0.000 0.254 163 T C 0.533 175.170 174.700 -0.105 0.000 1.094 163 T CA -0.001 62.028 62.100 -0.119 0.000 1.088 163 T CB 0.023 68.847 68.868 -0.073 0.000 0.934 163 T HN 0.506 nan 8.240 nan 0.000 0.497 164 N N 0.430 119.046 118.700 -0.140 0.000 2.284 164 N HA 0.188 4.928 4.740 0.000 0.000 0.289 164 N C 0.800 176.251 175.510 -0.100 0.000 1.179 164 N CA 0.225 53.218 53.050 -0.094 0.000 0.774 164 N CB 2.427 40.874 38.487 -0.068 0.000 1.548 164 N HN 0.192 nan 8.380 nan 0.000 0.473 165 T N -2.179 112.338 114.554 -0.062 0.000 2.985 165 T HA -0.056 4.294 4.350 0.000 0.000 0.266 165 T C 1.379 176.056 174.700 -0.037 0.000 1.076 165 T CA 1.905 63.975 62.100 -0.050 0.000 1.135 165 T CB -0.243 68.605 68.868 -0.034 0.000 0.890 165 T HN 0.671 nan 8.240 nan 0.000 0.480 166 T N -2.849 111.687 114.554 -0.030 0.000 3.028 166 T HA 0.189 4.539 4.350 0.000 0.000 0.262 166 T C 0.210 174.909 174.700 -0.002 0.000 0.916 166 T CA -0.278 61.817 62.100 -0.010 0.000 0.873 166 T CB -0.190 68.676 68.868 -0.003 0.000 1.232 166 T HN 0.224 nan 8.240 nan 0.000 0.529 167 D N 3.100 123.493 120.400 -0.012 0.000 2.458 167 D HA 0.038 4.679 4.640 0.000 0.000 0.243 167 D C 1.875 178.187 176.300 0.021 0.000 1.146 167 D CA 0.372 54.373 54.000 0.003 0.000 0.877 167 D CB 1.826 42.622 40.800 -0.007 0.000 1.176 167 D HN 0.194 nan 8.370 nan 0.000 0.461 168 V N 2.660 122.600 119.914 0.045 0.000 2.828 168 V HA -0.118 4.002 4.120 0.000 0.000 0.260 168 V C 1.530 177.678 176.094 0.091 0.000 1.101 168 V CA 1.782 64.128 62.300 0.076 0.000 1.123 168 V CB -0.917 30.955 31.823 0.081 0.000 0.704 168 V HN 0.548 nan 8.190 nan 0.000 0.493 169 A N -0.448 122.410 122.820 0.063 0.000 2.370 169 A HA 0.192 4.512 4.320 0.000 0.000 0.238 169 A C 1.991 179.599 177.584 0.039 0.000 1.289 169 A CA 0.801 52.880 52.037 0.071 0.000 0.885 169 A CB -0.689 18.348 19.000 0.062 0.000 0.961 169 A HN 0.512 nan 8.150 nan 0.000 0.499 170 T N -0.603 113.939 114.554 -0.020 0.000 2.803 170 T HA -0.063 4.288 4.350 0.000 0.000 0.269 170 T C 0.157 174.705 174.700 -0.253 0.000 1.052 170 T CA 0.924 62.925 62.100 -0.166 0.000 1.136 170 T CB -0.588 68.108 68.868 -0.286 0.000 0.864 170 T HN 0.317 nan 8.240 nan 0.000 0.467 171 F N 2.791 122.753 119.950 0.020 0.000 2.466 171 F HA 0.408 4.935 4.527 0.000 0.000 0.363 171 F C 0.698 176.503 175.800 0.008 0.000 1.109 171 F CA -0.157 57.849 58.000 0.010 0.000 1.161 171 F CB 0.483 39.485 39.000 0.003 0.000 1.117 171 F HN -0.102 nan 8.300 nan 0.000 0.539 172 K N 1.502 121.972 120.400 0.118 0.000 2.435 172 K HA 0.473 4.793 4.320 0.000 0.000 0.251 172 K C -0.837 175.807 176.600 0.072 0.000 0.954 172 K CA -1.031 55.304 56.287 0.081 0.000 0.820 172 K CB 2.203 34.728 32.500 0.042 0.000 1.292 172 K HN 0.242 nan 8.250 nan 0.000 0.436 173 S N 1.785 117.518 115.700 0.055 0.000 2.464 173 S HA 0.034 4.504 4.470 0.000 0.000 0.313 173 S C 1.250 175.869 174.600 0.032 0.000 1.078 173 S CA -0.640 57.589 58.200 0.047 0.000 1.096 173 S CB 0.324 63.554 63.200 0.050 0.000 1.032 173 S HN 0.531 nan 8.310 nan 0.000 0.498 174 V N 0.991 120.913 119.914 0.013 0.000 3.217 174 V HA 0.009 4.129 4.120 0.000 0.000 0.264 174 V C 1.234 177.295 176.094 -0.056 0.000 1.135 174 V CA 1.006 63.299 62.300 -0.012 0.000 1.142 174 V CB -0.406 31.409 31.823 -0.014 0.000 0.754 174 V HN 0.611 nan 8.190 nan 0.000 0.484 175 N N -0.731 117.920 118.700 -0.082 0.000 2.482 175 N HA 0.112 4.852 4.740 0.000 0.000 0.179 175 N C 1.117 176.375 175.510 -0.419 0.000 1.039 175 N CA 1.160 54.051 53.050 -0.266 0.000 0.884 175 N CB 0.224 38.519 38.487 -0.321 0.000 1.113 175 N HN 0.623 nan 8.380 nan 0.000 0.440 176 Y N 0.167 120.470 120.300 0.006 0.000 2.527 176 Y HA 0.396 4.946 4.550 0.000 0.000 0.247 176 Y C 1.141 177.049 175.900 0.014 0.000 1.138 176 Y CA 0.073 58.179 58.100 0.010 0.000 1.228 176 Y CB 0.847 39.309 38.460 0.004 0.000 1.252 176 Y HN 0.014 nan 8.280 nan 0.000 0.531 177 G N 1.020 109.891 108.800 0.118 0.000 2.746 177 G HA2 -0.144 3.816 3.960 0.000 0.000 0.685 177 G HA3 -0.144 3.816 3.960 0.000 0.000 0.685 177 G C -2.966 171.964 174.900 0.049 0.000 1.350 177 G CA -1.274 43.876 45.100 0.085 0.000 0.837 177 G HN -0.032 nan 8.290 nan 0.000 0.564 178 P HA 0.549 nan 4.420 nan 0.000 0.277 178 P C 0.838 178.096 177.300 -0.071 0.000 1.271 178 P CA -0.633 62.400 63.100 -0.111 0.000 0.795 178 P CB 0.526 32.009 31.700 -0.361 0.000 1.101 179 L N -1.038 120.152 121.223 -0.056 0.000 2.357 179 L HA 0.417 4.757 4.340 0.000 0.000 0.211 179 L C 1.324 178.292 176.870 0.163 0.000 1.075 179 L CA 1.123 56.001 54.840 0.063 0.000 0.830 179 L CB -1.020 41.099 42.059 0.099 0.000 0.996 179 L HN 0.574 nan 8.230 nan 0.000 0.467 180 G N -2.773 106.010 108.800 -0.029 0.000 2.646 180 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 180 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 180 G C -2.105 172.581 174.900 -0.356 0.000 1.445 180 G CA -0.360 44.660 45.100 -0.134 0.000 0.814 180 G HN -0.217 nan 8.290 nan 0.000 0.495 181 Y N -0.677 119.560 120.300 -0.105 0.000 2.485 181 Y HA 0.655 5.205 4.550 0.000 0.000 0.345 181 Y C 0.377 176.140 175.900 -0.228 0.000 0.998 181 Y CA -0.796 57.217 58.100 -0.144 0.000 1.059 181 Y CB 2.410 40.830 38.460 -0.066 0.000 1.234 181 Y HN 0.373 nan 8.280 nan 0.000 0.461 182 I N 3.837 124.307 120.570 -0.166 0.000 2.355 182 I HA 0.349 4.519 4.170 0.000 0.000 0.288 182 I C -0.804 175.137 176.117 -0.294 0.000 0.999 182 I CA -0.592 60.596 61.300 -0.186 0.000 1.163 182 I CB 0.793 38.684 38.000 -0.180 0.000 1.316 182 I HN 0.520 nan 8.210 nan 0.000 0.454 183 H N 5.304 124.408 119.070 0.057 0.000 2.529 183 H HA 0.267 4.823 4.556 0.000 0.000 0.348 183 H C -0.190 175.195 175.328 0.094 0.000 1.079 183 H CA -0.812 55.288 56.048 0.087 0.000 1.198 183 H CB 1.661 31.459 29.762 0.060 0.000 1.521 183 H HN 0.579 nan 8.280 nan 0.000 0.514 184 N N 1.512 120.360 118.700 0.246 0.000 2.708 184 N HA -0.223 4.517 4.740 0.000 0.000 0.251 184 N C 1.088 176.709 175.510 0.184 0.000 1.017 184 N CA 1.380 54.556 53.050 0.210 0.000 0.742 184 N CB -0.896 37.684 38.487 0.154 0.000 0.943 184 N HN 1.122 nan 8.380 nan 0.000 0.539 185 G N -2.339 106.568 108.800 0.178 0.000 2.143 185 G HA2 -0.337 3.623 3.960 0.000 0.000 0.249 185 G HA3 -0.337 3.623 3.960 0.000 0.000 0.249 185 G C -0.054 174.864 174.900 0.029 0.000 0.981 185 G CA 0.704 45.868 45.100 0.107 0.000 0.665 185 G HN 0.399 nan 8.290 nan 0.000 0.528 186 K N -0.191 120.231 120.400 0.036 0.000 2.316 186 K HA 0.813 5.133 4.320 0.000 0.000 0.251 186 K C 0.033 176.613 176.600 -0.034 0.000 0.934 186 K CA -0.766 55.526 56.287 0.008 0.000 0.802 186 K CB 1.550 34.077 32.500 0.045 0.000 1.171 186 K HN 0.217 nan 8.250 nan 0.000 0.426 187 I N 1.097 121.601 120.570 -0.110 0.000 2.378 187 I HA 0.238 4.408 4.170 0.000 0.000 0.291 187 I C -0.411 175.592 176.117 -0.189 0.000 0.992 187 I CA -0.825 60.328 61.300 -0.244 0.000 1.154 187 I CB 1.753 39.420 38.000 -0.555 0.000 1.315 187 I HN 0.386 nan 8.210 nan 0.000 0.448 188 D N 5.991 126.339 120.400 -0.087 0.000 2.468 188 D HA 0.136 4.776 4.640 0.000 0.000 0.218 188 D C -1.035 175.269 176.300 0.007 0.000 1.155 188 D CA -0.163 53.850 54.000 0.021 0.000 0.924 188 D CB 0.155 41.041 40.800 0.143 0.000 1.029 188 D HN 0.143 nan 8.370 nan 0.000 0.515 189 Y N 2.070 122.402 120.300 0.053 0.000 2.404 189 Y HA 0.202 4.752 4.550 0.000 0.000 0.344 189 Y C 1.307 177.229 175.900 0.037 0.000 0.995 189 Y CA -0.149 57.967 58.100 0.026 0.000 1.201 189 Y CB 1.248 39.712 38.460 0.007 0.000 1.151 189 Y HN 0.356 nan 8.280 nan 0.000 0.517 190 Q N 3.158 123.093 119.800 0.225 0.000 2.149 190 Q HA 0.294 4.634 4.340 0.000 0.000 0.221 190 Q C -0.130 175.929 176.000 0.098 0.000 0.807 190 Q CA -0.039 55.849 55.803 0.142 0.000 1.000 190 Q CB 1.211 30.029 28.738 0.133 0.000 1.157 190 Q HN 0.487 nan 8.270 nan 0.000 0.487 191 R N -0.383 120.169 120.500 0.086 0.000 2.734 191 R HA 0.556 4.896 4.340 0.000 0.000 0.271 191 R C -1.053 175.231 176.300 -0.027 0.000 1.021 191 R CA -0.400 55.719 56.100 0.032 0.000 0.893 191 R CB 1.695 32.020 30.300 0.041 0.000 1.244 191 R HN -0.083 nan 8.270 nan 0.000 0.464 192 T N 1.314 115.839 114.554 -0.048 0.000 2.923 192 T HA 0.557 4.907 4.350 0.000 0.000 0.311 192 T C -2.655 172.014 174.700 -0.051 0.000 1.183 192 T CA -1.320 60.731 62.100 -0.082 0.000 1.020 192 T CB 1.495 70.307 68.868 -0.093 0.000 1.165 192 T HN 0.277 nan 8.240 nan 0.000 0.482 193 P HA 0.403 nan 4.420 nan 0.000 0.269 193 P C -0.098 177.194 177.300 -0.014 0.000 1.209 193 P CA -0.344 62.743 63.100 -0.023 0.000 0.776 193 P CB 0.637 32.356 31.700 0.031 0.000 0.876 194 A N 2.567 125.342 122.820 -0.074 0.000 2.169 194 A HA 0.071 4.391 4.320 0.000 0.000 0.210 194 A C 0.998 178.536 177.584 -0.075 0.000 1.168 194 A CA 0.243 52.232 52.037 -0.079 0.000 0.813 194 A CB -0.030 18.901 19.000 -0.114 0.000 0.861 194 A HN 0.359 nan 8.150 nan 0.000 0.481 195 R N 1.630 122.097 120.500 -0.055 0.000 2.543 195 R HA 0.193 4.533 4.340 0.000 0.000 0.277 195 R C -0.463 175.828 176.300 -0.014 0.000 1.074 195 R CA -0.086 55.985 56.100 -0.047 0.000 1.076 195 R CB 0.452 30.754 30.300 0.004 0.000 0.993 195 R HN 0.348 nan 8.270 nan 0.000 0.459 196 K N 3.055 123.409 120.400 -0.077 0.000 2.448 196 K HA 0.009 4.329 4.320 0.000 0.000 0.278 196 K C 0.141 176.793 176.600 0.087 0.000 1.009 196 K CA 0.350 56.589 56.287 -0.079 0.000 0.995 196 K CB 0.296 32.783 32.500 -0.021 0.000 0.917 196 K HN 0.684 nan 8.250 nan 0.000 0.481 197 H N -1.145 117.971 119.070 0.076 0.000 2.960 197 H HA 0.310 4.866 4.556 0.000 0.000 0.303 197 H C 0.704 176.021 175.328 -0.019 0.000 1.412 197 H CA -0.225 55.846 56.048 0.039 0.000 1.227 197 H CB 0.140 29.911 29.762 0.016 0.000 1.912 197 H HN 0.705 nan 8.280 nan 0.000 0.583 198 T N -1.385 113.293 114.554 0.206 0.000 8.188 198 T HA -0.391 3.959 4.350 0.000 0.000 0.253 198 T C 1.753 176.449 174.700 -0.006 0.000 1.618 198 T CA 3.173 65.326 62.100 0.089 0.000 1.500 198 T CB -2.228 66.739 68.868 0.165 0.000 1.763 198 T HN 1.341 nan 8.240 nan 0.000 0.450 199 S N 1.393 117.092 115.700 -0.001 0.000 2.555 199 S HA 0.077 4.548 4.470 0.000 0.000 0.230 199 S C 1.086 175.638 174.600 -0.081 0.000 0.978 199 S CA 1.009 59.181 58.200 -0.046 0.000 0.934 199 S CB -0.142 63.041 63.200 -0.027 0.000 0.766 199 S HN 0.680 nan 8.310 nan 0.000 0.533 200 D N 2.016 122.354 120.400 -0.104 0.000 2.349 200 D HA 0.124 4.764 4.640 0.000 0.000 0.214 200 D C 0.875 177.130 176.300 -0.076 0.000 1.063 200 D CA 0.439 54.375 54.000 -0.106 0.000 0.847 200 D CB 0.613 41.320 40.800 -0.155 0.000 0.933 200 D HN 0.653 nan 8.370 nan 0.000 0.513 201 T N -1.802 112.664 114.554 -0.146 0.000 2.944 201 T HA 0.472 4.822 4.350 0.000 0.000 0.284 201 T C -2.313 172.095 174.700 -0.488 0.000 1.010 201 T CA -1.640 60.241 62.100 -0.365 0.000 1.025 201 T CB 2.535 71.089 68.868 -0.524 0.000 1.079 201 T HN -0.289 nan 8.240 nan 0.000 0.516 202 P HA 0.309 nan 4.420 nan 0.000 0.258 202 P C -0.820 176.093 177.300 -0.645 0.000 1.416 202 P CA -0.374 62.354 63.100 -0.620 0.000 0.927 202 P CB -0.390 30.972 31.700 -0.564 0.000 1.444 203 F N 0.790 120.593 119.950 -0.245 0.000 2.405 203 F HA 0.439 4.966 4.527 0.000 0.000 0.355 203 F C 0.685 176.371 175.800 -0.189 0.000 1.121 203 F CA -1.166 56.694 58.000 -0.232 0.000 1.112 203 F CB 0.617 39.423 39.000 -0.324 0.000 1.126 203 F HN -0.228 nan 8.300 nan 0.000 0.481 204 D N 2.549 122.974 120.400 0.042 0.000 2.481 204 D HA 0.357 4.997 4.640 0.000 0.000 0.246 204 D C 0.289 176.601 176.300 0.021 0.000 1.109 204 D CA -0.355 53.645 54.000 -0.000 0.000 0.845 204 D CB 1.776 42.569 40.800 -0.012 0.000 1.160 204 D HN 0.306 nan 8.370 nan 0.000 0.534 205 V N 1.611 121.534 119.914 0.015 0.000 3.621 205 V HA 0.101 4.222 4.120 0.000 0.000 0.285 205 V C 1.852 177.979 176.094 0.055 0.000 1.346 205 V CA 0.609 62.944 62.300 0.058 0.000 1.104 205 V CB -0.296 31.596 31.823 0.116 0.000 0.913 205 V HN 0.480 nan 8.190 nan 0.000 0.432 206 S N 1.841 117.559 115.700 0.030 0.000 2.400 206 S HA -0.217 4.253 4.470 0.000 0.000 0.232 206 S C 1.727 176.342 174.600 0.025 0.000 1.025 206 S CA 1.786 60.001 58.200 0.024 0.000 0.993 206 S CB -0.497 62.709 63.200 0.010 0.000 0.808 206 S HN 0.744 nan 8.310 nan 0.000 0.478 207 K N 0.406 120.820 120.400 0.024 0.000 2.353 207 K HA 0.374 4.694 4.320 0.000 0.000 0.195 207 K C 0.042 176.658 176.600 0.026 0.000 1.031 207 K CA -0.203 56.096 56.287 0.021 0.000 1.079 207 K CB 0.095 32.604 32.500 0.015 0.000 0.857 207 K HN 0.359 nan 8.250 nan 0.000 0.535 208 L N 1.705 122.951 121.223 0.038 0.000 2.426 208 L HA 0.065 4.405 4.340 0.000 0.000 0.271 208 L C 0.967 177.860 176.870 0.038 0.000 1.169 208 L CA -0.094 54.771 54.840 0.042 0.000 0.836 208 L CB 0.396 42.493 42.059 0.065 0.000 1.112 208 L HN 0.160 nan 8.230 nan 0.000 0.465 209 N N 0.783 119.497 118.700 0.024 0.000 2.210 209 N HA 0.061 4.801 4.740 0.000 0.000 0.203 209 N C -0.402 175.111 175.510 0.004 0.000 1.175 209 N CA 0.179 53.237 53.050 0.014 0.000 0.894 209 N CB 1.012 39.502 38.487 0.005 0.000 1.041 209 N HN 0.782 nan 8.380 nan 0.000 0.506 210 E N -0.532 119.672 120.200 0.006 0.000 2.423 210 E HA 0.394 4.745 4.350 0.000 0.000 0.280 210 E C -1.507 175.095 176.600 0.004 0.000 1.030 210 E CA -0.731 55.662 56.400 -0.011 0.000 0.812 210 E CB 1.174 30.856 29.700 -0.029 0.000 1.313 210 E HN -0.158 nan 8.360 nan 0.000 0.456 211 L N 0.750 121.969 121.223 -0.007 0.000 2.341 211 L HA 0.576 4.916 4.340 0.000 0.000 0.267 211 L C -2.314 174.544 176.870 -0.021 0.000 1.009 211 L CA -2.491 52.359 54.840 0.017 0.000 0.819 211 L CB 1.772 43.870 42.059 0.064 0.000 1.323 211 L HN 0.497 nan 8.230 nan 0.000 0.425 212 P HA -0.026 nan 4.420 nan 0.000 0.266 212 P C -1.153 176.101 177.300 -0.076 0.000 1.186 212 P CA 0.113 63.190 63.100 -0.038 0.000 0.767 212 P CB 0.284 31.984 31.700 -0.000 0.000 0.820 213 K N 1.715 122.003 120.400 -0.186 0.000 2.258 213 K HA 0.402 4.722 4.320 0.000 0.000 0.284 213 K C -0.748 175.776 176.600 -0.126 0.000 1.051 213 K CA -0.494 55.580 56.287 -0.355 0.000 0.923 213 K CB 0.832 32.769 32.500 -0.937 0.000 1.046 213 K HN 0.173 nan 8.250 nan 0.000 0.474 214 V N 1.922 121.905 119.914 0.115 0.000 2.623 214 V HA 0.450 4.570 4.120 0.000 0.000 0.304 214 V C 0.260 176.563 176.094 0.349 0.000 1.054 214 V CA -0.902 61.568 62.300 0.283 0.000 0.882 214 V CB 1.934 33.865 31.823 0.181 0.000 1.002 214 V HN 0.975 nan 8.190 nan 0.000 0.424 215 G N 3.752 112.728 108.800 0.293 0.000 2.644 215 G HA2 0.868 4.828 3.960 0.000 0.000 0.307 215 G HA3 0.868 4.828 3.960 0.000 0.000 0.307 215 G C -1.171 173.762 174.900 0.055 0.000 1.250 215 G CA -0.738 44.419 45.100 0.095 0.000 0.996 215 G HN 0.578 nan 8.290 nan 0.000 0.489 216 I N 0.569 121.157 120.570 0.030 0.000 2.499 216 I HA 0.380 4.551 4.170 0.000 0.000 0.288 216 I C -0.271 175.873 176.117 0.044 0.000 1.048 216 I CA -1.055 60.274 61.300 0.049 0.000 1.062 216 I CB 2.057 40.106 38.000 0.082 0.000 1.238 216 I HN 0.379 nan 8.210 nan 0.000 0.426 217 V N 2.861 122.802 119.914 0.045 0.000 2.769 217 V HA 0.534 4.655 4.120 0.000 0.000 0.312 217 V C -1.211 174.975 176.094 0.153 0.000 1.058 217 V CA -0.795 61.552 62.300 0.079 0.000 0.952 217 V CB 1.982 33.822 31.823 0.028 0.000 1.019 217 V HN 0.589 nan 8.190 nan 0.000 0.445 218 Y N 2.431 122.773 120.300 0.069 0.000 2.387 218 Y HA 0.545 5.096 4.550 0.000 0.000 0.330 218 Y C 0.376 176.390 175.900 0.190 0.000 1.133 218 Y CA -0.613 57.560 58.100 0.121 0.000 1.152 218 Y CB 1.773 40.312 38.460 0.132 0.000 1.215 218 Y HN 0.810 nan 8.280 nan 0.000 0.466 219 N N 3.965 122.596 118.700 -0.116 0.000 2.319 219 N HA 0.430 5.170 4.740 0.000 0.000 0.305 219 N C -1.849 173.696 175.510 0.059 0.000 1.103 219 N CA -0.360 52.645 53.050 -0.076 0.000 0.815 219 N CB 2.536 40.945 38.487 -0.130 0.000 1.288 219 N HN 0.616 nan 8.380 nan 0.000 0.493 220 Y N -2.246 117.994 120.300 -0.100 0.000 2.814 220 Y HA 0.519 5.069 4.550 0.000 0.000 0.348 220 Y C -1.005 174.810 175.900 -0.142 0.000 1.245 220 Y CA -1.563 56.496 58.100 -0.069 0.000 1.086 220 Y CB 0.044 38.520 38.460 0.027 0.000 1.373 220 Y HN 0.478 nan 8.280 nan 0.000 0.451 221 A N 1.639 124.480 122.820 0.035 0.000 2.546 221 A HA 0.271 4.591 4.320 0.000 0.000 0.243 221 A C 0.698 178.094 177.584 -0.313 0.000 1.063 221 A CA 0.967 52.950 52.037 -0.090 0.000 0.757 221 A CB -1.098 17.922 19.000 0.033 0.000 0.991 221 A HN 1.178 nan 8.150 nan 0.000 0.503 222 N N -0.863 117.433 118.700 -0.674 0.000 2.782 222 N HA -0.167 4.573 4.740 0.000 0.000 0.251 222 N C 0.232 175.175 175.510 -0.946 0.000 1.101 222 N CA 0.600 53.226 53.050 -0.707 0.000 0.764 222 N CB -1.326 37.046 38.487 -0.192 0.000 1.122 222 N HN 1.362 nan 8.380 nan 0.000 0.561 223 A N 0.039 121.915 122.820 -1.573 0.000 2.561 223 A HA 0.327 4.647 4.320 0.000 0.000 0.234 223 A C 0.758 178.001 177.584 -0.569 0.000 1.055 223 A CA 0.908 52.120 52.037 -1.375 0.000 0.756 223 A CB 0.420 18.581 19.000 -1.397 0.000 0.986 223 A HN 0.440 nan 8.150 nan 0.000 0.505 224 S N 0.004 115.551 115.700 -0.254 0.000 2.584 224 S HA 0.329 4.799 4.470 0.000 0.000 0.273 224 S C 0.732 175.322 174.600 -0.017 0.000 1.311 224 S CA -0.011 58.154 58.200 -0.058 0.000 1.034 224 S CB 0.592 63.803 63.200 0.018 0.000 0.939 224 S HN 0.741 nan 8.310 nan 0.000 0.513 225 D N 3.591 124.004 120.400 0.023 0.000 2.349 225 D HA 0.006 4.646 4.640 0.000 0.000 0.214 225 D C 1.505 177.817 176.300 0.021 0.000 1.063 225 D CA -0.035 53.983 54.000 0.030 0.000 0.847 225 D CB -0.158 40.669 40.800 0.047 0.000 0.933 225 D HN 0.362 nan 8.370 nan 0.000 0.513 226 L N 0.773 122.008 121.223 0.020 0.000 2.042 226 L HA -0.003 4.337 4.340 0.000 0.000 0.210 226 L C -0.424 176.447 176.870 0.003 0.000 1.076 226 L CA 1.562 56.410 54.840 0.013 0.000 0.749 226 L CB -1.807 40.261 42.059 0.015 0.000 0.893 226 L HN 0.094 nan 8.230 nan 0.000 0.432 227 P HA -0.113 nan 4.420 nan 0.000 0.216 227 P C 1.562 178.841 177.300 -0.034 0.000 1.153 227 P CA 1.719 64.812 63.100 -0.010 0.000 0.848 227 P CB 0.008 31.720 31.700 0.019 0.000 0.787 228 A N -0.116 122.694 122.820 -0.017 0.000 1.898 228 A HA -0.183 4.137 4.320 0.000 0.000 0.216 228 A C 2.086 179.656 177.584 -0.023 0.000 1.181 228 A CA 1.624 53.645 52.037 -0.026 0.000 0.620 228 A CB -1.005 17.989 19.000 -0.010 0.000 0.819 228 A HN 0.100 nan 8.150 nan 0.000 0.442 229 K N -0.186 120.210 120.400 -0.007 0.000 2.147 229 K HA -0.010 4.310 4.320 0.000 0.000 0.205 229 K C 2.193 178.786 176.600 -0.011 0.000 1.049 229 K CA 0.969 57.257 56.287 0.001 0.000 0.936 229 K CB -0.267 32.239 32.500 0.011 0.000 0.722 229 K HN 0.449 nan 8.250 nan 0.000 0.446 230 A N 1.184 123.986 122.820 -0.030 0.000 1.898 230 A HA -0.113 4.207 4.320 0.000 0.000 0.216 230 A C 2.053 179.590 177.584 -0.079 0.000 1.181 230 A CA 1.159 53.170 52.037 -0.043 0.000 0.620 230 A CB -0.513 18.456 19.000 -0.052 0.000 0.819 230 A HN 0.150 nan 8.150 nan 0.000 0.442 231 L N -0.601 120.533 121.223 -0.149 0.000 2.093 231 L HA -0.134 4.206 4.340 0.000 0.000 0.208 231 L C 2.533 179.370 176.870 -0.056 0.000 1.085 231 L CA 0.900 55.570 54.840 -0.284 0.000 0.755 231 L CB -0.545 41.268 42.059 -0.410 0.000 0.904 231 L HN 0.248 nan 8.230 nan 0.000 0.435 232 V N -0.162 119.748 119.914 -0.006 0.000 2.261 232 V HA -0.292 3.828 4.120 0.000 0.000 0.246 232 V C 2.018 178.152 176.094 0.067 0.000 1.047 232 V CA 1.955 64.287 62.300 0.053 0.000 1.015 232 V CB -0.549 31.301 31.823 0.045 0.000 0.642 232 V HN 0.430 nan 8.190 nan 0.000 0.446 233 D N 0.525 120.951 120.400 0.044 0.000 2.271 233 D HA -0.128 4.512 4.640 0.000 0.000 0.207 233 D C 1.834 178.174 176.300 0.066 0.000 0.983 233 D CA 1.537 55.565 54.000 0.047 0.000 0.878 233 D CB -0.155 40.664 40.800 0.031 0.000 0.920 233 D HN 0.510 nan 8.370 nan 0.000 0.479 234 A N -0.396 122.482 122.820 0.096 0.000 2.275 234 A HA 0.448 4.768 4.320 0.000 0.000 0.212 234 A C 1.542 179.230 177.584 0.174 0.000 1.201 234 A CA 0.722 52.844 52.037 0.141 0.000 0.843 234 A CB 0.016 19.131 19.000 0.193 0.000 0.873 234 A HN 0.188 nan 8.150 nan 0.000 0.492 235 G N -1.246 107.653 108.800 0.166 0.000 2.291 235 G HA2 -0.261 3.699 3.960 0.000 0.000 0.271 235 G HA3 -0.261 3.699 3.960 0.000 0.000 0.271 235 G C -0.279 174.714 174.900 0.155 0.000 1.099 235 G CA -0.075 45.105 45.100 0.133 0.000 0.919 235 G HN 0.331 nan 8.290 nan 0.000 0.496 236 Y N 0.829 121.143 120.300 0.024 0.000 2.425 236 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 236 Y C 1.799 177.718 175.900 0.032 0.000 1.157 236 Y CA -0.095 58.021 58.100 0.025 0.000 1.372 236 Y CB 0.700 39.175 38.460 0.025 0.000 1.253 236 Y HN 0.275 nan 8.280 nan 0.000 0.536 237 D N 1.876 122.291 120.400 0.025 0.000 2.144 237 D HA -0.028 4.612 4.640 0.000 0.000 0.199 237 D C 0.768 177.133 176.300 0.109 0.000 0.984 237 D CA 1.371 55.403 54.000 0.053 0.000 0.834 237 D CB 0.250 41.055 40.800 0.008 0.000 0.955 237 D HN 0.656 nan 8.370 nan 0.000 0.465 238 G N -0.363 108.530 108.800 0.156 0.000 2.690 238 G HA2 0.603 4.564 3.960 0.000 0.000 0.293 238 G HA3 0.603 4.564 3.960 0.000 0.000 0.293 238 G C -1.342 173.659 174.900 0.167 0.000 1.399 238 G CA -0.609 44.580 45.100 0.147 0.000 0.890 238 G HN -0.009 nan 8.290 nan 0.000 0.485 239 I N 0.780 121.406 120.570 0.095 0.000 2.466 239 I HA 0.350 4.520 4.170 0.000 0.000 0.289 239 I C -0.438 175.685 176.117 0.011 0.000 1.026 239 I CA -1.061 60.270 61.300 0.052 0.000 1.078 239 I CB 2.441 40.443 38.000 0.004 0.000 1.249 239 I HN 0.123 nan 8.210 nan 0.000 0.429 240 V N 4.507 124.439 119.914 0.029 0.000 2.407 240 V HA 0.289 4.409 4.120 0.000 0.000 0.278 240 V C 0.298 176.374 176.094 -0.029 0.000 1.037 240 V CA -0.374 61.931 62.300 0.008 0.000 0.900 240 V CB 1.597 33.465 31.823 0.074 0.000 0.983 240 V HN 0.789 nan 8.190 nan 0.000 0.459 241 S N 4.492 120.137 115.700 -0.092 0.000 2.429 241 S HA 0.647 5.117 4.470 0.000 0.000 0.302 241 S C 0.123 174.671 174.600 -0.088 0.000 1.115 241 S CA -0.381 57.752 58.200 -0.110 0.000 1.095 241 S CB 0.954 64.026 63.200 -0.213 0.000 0.987 241 S HN 1.071 nan 8.310 nan 0.000 0.474 242 A N 4.905 127.692 122.820 -0.055 0.000 2.527 242 A HA 0.623 4.943 4.320 0.000 0.000 0.313 242 A C 0.845 178.311 177.584 -0.197 0.000 1.410 242 A CA -0.264 51.721 52.037 -0.087 0.000 1.060 242 A CB -0.614 18.379 19.000 -0.011 0.000 1.137 242 A HN 1.017 nan 8.150 nan 0.000 0.542 243 G N 0.600 109.299 108.800 -0.167 0.000 2.588 243 G HA2 0.519 4.479 3.960 0.000 0.000 0.281 243 G HA3 0.519 4.479 3.960 0.000 0.000 0.281 243 G C 0.135 174.934 174.900 -0.167 0.000 1.236 243 G CA 0.107 45.103 45.100 -0.173 0.000 0.969 243 G HN 1.446 nan 8.290 nan 0.000 0.504 244 V N -1.277 118.563 119.914 -0.124 0.000 2.539 244 V HA 0.828 4.949 4.120 0.000 0.000 0.292 244 V C 1.153 177.213 176.094 -0.057 0.000 1.045 244 V CA 0.274 62.521 62.300 -0.088 0.000 0.945 244 V CB 0.296 32.089 31.823 -0.050 0.000 0.993 244 V HN 2.234 nan 8.190 nan 0.000 0.464 245 G N 3.360 112.136 108.800 -0.041 0.000 2.582 245 G HA2 -0.363 3.597 3.960 0.000 0.000 0.288 245 G HA3 -0.363 3.597 3.960 0.000 0.000 0.288 245 G C 0.365 175.247 174.900 -0.029 0.000 1.247 245 G CA 0.634 45.719 45.100 -0.026 0.000 0.972 245 G HN 1.437 nan 8.290 nan 0.000 0.557 246 N N 2.751 121.439 118.700 -0.020 0.000 3.103 246 N HA 0.411 5.151 4.740 0.000 0.000 0.305 246 N C 1.413 176.903 175.510 -0.032 0.000 1.232 246 N CA 1.591 54.630 53.050 -0.018 0.000 1.190 246 N CB -1.065 37.420 38.487 -0.004 0.000 1.461 246 N HN 2.061 nan 8.380 nan 0.000 0.538 247 G N 1.029 109.797 108.800 -0.054 0.000 2.198 247 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 247 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 247 G C 0.307 175.136 174.900 -0.118 0.000 1.025 247 G CA -0.051 44.997 45.100 -0.087 0.000 0.769 247 G HN 0.593 nan 8.290 nan 0.000 0.507 248 N N -0.603 118.041 118.700 -0.093 0.000 2.381 248 N HA 0.650 5.391 4.740 0.000 0.000 0.254 248 N C 0.437 175.863 175.510 -0.139 0.000 1.264 248 N CA -0.005 52.984 53.050 -0.101 0.000 0.942 248 N CB 0.521 38.987 38.487 -0.035 0.000 1.190 248 N HN 0.322 nan 8.380 nan 0.000 0.495 249 L N 1.419 122.549 121.223 -0.156 0.000 2.370 249 L HA 0.356 4.696 4.340 0.000 0.000 0.266 249 L C -0.410 176.467 176.870 0.013 0.000 1.002 249 L CA -1.025 53.726 54.840 -0.148 0.000 0.818 249 L CB 1.341 43.173 42.059 -0.378 0.000 1.325 249 L HN 0.443 nan 8.230 nan 0.000 0.418 250 Y N 1.804 122.054 120.300 -0.084 0.000 2.397 250 Y HA -0.009 4.541 4.550 0.000 0.000 0.335 250 Y C 1.496 177.410 175.900 0.022 0.000 1.213 250 Y CA 0.071 58.137 58.100 -0.056 0.000 1.391 250 Y CB 0.877 39.249 38.460 -0.146 0.000 1.293 250 Y HN 0.664 nan 8.280 nan 0.000 0.557 251 K N 1.393 121.336 120.400 -0.761 0.000 2.032 251 K HA -0.266 4.054 4.320 0.000 0.000 0.218 251 K C 1.832 178.316 176.600 -0.193 0.000 1.054 251 K CA 2.589 58.602 56.287 -0.457 0.000 0.941 251 K CB -0.355 31.796 32.500 -0.582 0.000 0.720 251 K HN 0.789 nan 8.250 nan 0.000 0.449 252 S N 0.098 115.712 115.700 -0.144 0.000 2.402 252 S HA -0.078 4.392 4.470 0.000 0.000 0.229 252 S C 1.922 176.579 174.600 0.094 0.000 1.021 252 S CA 1.149 59.382 58.200 0.054 0.000 0.974 252 S CB -0.005 63.295 63.200 0.167 0.000 0.800 252 S HN 0.181 nan 8.310 nan 0.000 0.484 253 V N 1.157 121.151 119.914 0.132 0.000 2.379 253 V HA -0.103 4.017 4.120 0.000 0.000 0.245 253 V C 1.929 178.072 176.094 0.081 0.000 1.044 253 V CA 1.383 63.728 62.300 0.076 0.000 1.036 253 V CB -0.696 31.150 31.823 0.040 0.000 0.664 253 V HN 0.386 nan 8.190 nan 0.000 0.453 254 F N 1.778 121.684 119.950 -0.073 0.000 2.043 254 F HA -0.213 4.314 4.527 0.000 0.000 0.297 254 F C 2.297 178.069 175.800 -0.047 0.000 1.121 254 F CA 1.954 59.905 58.000 -0.082 0.000 1.199 254 F CB -0.774 38.150 39.000 -0.126 0.000 0.968 254 F HN 0.254 nan 8.300 nan 0.000 0.478 255 D N -0.702 119.804 120.400 0.177 0.000 2.116 255 D HA -0.185 4.455 4.640 0.000 0.000 0.193 255 D C 2.274 178.635 176.300 0.101 0.000 0.998 255 D CA 2.248 56.289 54.000 0.069 0.000 0.836 255 D CB -0.873 39.932 40.800 0.009 0.000 0.951 255 D HN 0.272 nan 8.370 nan 0.000 0.449 256 T N 0.914 115.522 114.554 0.090 0.000 2.708 256 T HA -0.101 4.249 4.350 0.000 0.000 0.266 256 T C 1.904 176.664 174.700 0.100 0.000 1.037 256 T CA 0.459 62.605 62.100 0.076 0.000 1.146 256 T CB -0.211 68.687 68.868 0.050 0.000 0.865 256 T HN -0.012 nan 8.240 nan 0.000 0.435 257 L N 1.162 122.447 121.223 0.104 0.000 2.093 257 L HA 0.100 4.440 4.340 0.000 0.000 0.208 257 L C 2.752 179.813 176.870 0.318 0.000 1.085 257 L CA 1.299 56.200 54.840 0.102 0.000 0.755 257 L CB -1.382 40.605 42.059 -0.119 0.000 0.904 257 L HN 0.227 nan 8.230 nan 0.000 0.435 258 A N -1.129 121.926 122.820 0.392 0.000 1.865 258 A HA -0.291 4.029 4.320 0.000 0.000 0.217 258 A C 2.502 180.233 177.584 0.245 0.000 1.191 258 A CA 2.592 54.852 52.037 0.371 0.000 0.623 258 A CB -1.179 17.964 19.000 0.237 0.000 0.826 258 A HN 0.465 nan 8.150 nan 0.000 0.444 259 T N -1.188 113.470 114.554 0.172 0.000 2.821 259 T HA 0.033 4.384 4.350 0.000 0.000 0.267 259 T C 1.916 176.691 174.700 0.125 0.000 1.046 259 T CA 1.989 64.164 62.100 0.125 0.000 1.139 259 T CB -0.504 68.415 68.868 0.086 0.000 0.871 259 T HN 0.599 nan 8.240 nan 0.000 0.454 260 A N 1.247 124.148 122.820 0.135 0.000 1.933 260 A HA 0.306 4.626 4.320 0.000 0.000 0.218 260 A C 2.790 180.459 177.584 0.143 0.000 1.175 260 A CA 1.945 54.054 52.037 0.120 0.000 0.628 260 A CB -1.349 17.712 19.000 0.102 0.000 0.814 260 A HN 0.807 nan 8.150 nan 0.000 0.444 261 A N -0.858 122.087 122.820 0.207 0.000 1.968 261 A HA -0.045 4.276 4.320 0.000 0.000 0.217 261 A C 2.021 179.692 177.584 0.145 0.000 1.169 261 A CA 2.010 54.179 52.037 0.220 0.000 0.638 261 A CB -0.269 18.956 19.000 0.373 0.000 0.812 261 A HN 0.377 nan 8.150 nan 0.000 0.446 262 K N 0.089 120.565 120.400 0.126 0.000 2.296 262 K HA -0.029 4.291 4.320 0.000 0.000 0.200 262 K C 1.143 177.784 176.600 0.069 0.000 1.048 262 K CA 1.457 57.794 56.287 0.083 0.000 0.966 262 K CB -0.144 32.401 32.500 0.074 0.000 0.754 262 K HN 0.533 nan 8.250 nan 0.000 0.466 263 T N -3.567 111.033 114.554 0.077 0.000 3.258 263 T HA 0.430 4.781 4.350 0.000 0.000 0.259 263 T C 0.962 175.701 174.700 0.066 0.000 0.963 263 T CA -0.045 62.093 62.100 0.064 0.000 0.919 263 T CB 0.473 69.377 68.868 0.061 0.000 1.110 263 T HN 0.225 nan 8.240 nan 0.000 0.550 264 G N 0.996 109.838 108.800 0.070 0.000 2.254 264 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 264 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 264 G C 0.220 175.168 174.900 0.081 0.000 1.003 264 G CA -0.133 45.008 45.100 0.069 0.000 0.622 264 G HN 0.719 nan 8.290 nan 0.000 0.507 265 T N 1.958 116.568 114.554 0.094 0.000 2.869 265 T HA 0.612 4.963 4.350 0.000 0.000 0.295 265 T C 0.589 175.354 174.700 0.109 0.000 0.987 265 T CA 0.539 62.701 62.100 0.102 0.000 1.109 265 T CB 1.668 70.599 68.868 0.105 0.000 0.932 265 T HN 1.323 nan 8.240 nan 0.000 0.518 266 A N 3.184 126.065 122.820 0.102 0.000 2.366 266 A HA 0.573 4.893 4.320 0.000 0.000 0.272 266 A C -0.186 177.445 177.584 0.079 0.000 1.135 266 A CA -0.529 51.568 52.037 0.099 0.000 0.804 266 A CB 0.300 19.359 19.000 0.098 0.000 1.064 266 A HN 0.685 nan 8.150 nan 0.000 0.499 267 V N 4.115 124.075 119.914 0.076 0.000 2.407 267 V HA 0.338 4.458 4.120 0.000 0.000 0.291 267 V C -0.401 175.635 176.094 -0.097 0.000 1.018 267 V CA -0.442 61.847 62.300 -0.019 0.000 0.842 267 V CB 1.563 33.352 31.823 -0.056 0.000 0.996 267 V HN 0.639 nan 8.190 nan 0.000 0.426 268 V N 6.151 125.973 119.914 -0.153 0.000 2.370 268 V HA 0.459 4.579 4.120 0.000 0.000 0.283 268 V C 0.296 176.246 176.094 -0.240 0.000 1.023 268 V CA -0.784 61.376 62.300 -0.233 0.000 0.857 268 V CB 1.625 33.297 31.823 -0.252 0.000 0.985 268 V HN 0.781 nan 8.190 nan 0.000 0.443 269 R N 2.941 123.285 120.500 -0.261 0.000 2.216 269 R HA 0.512 4.852 4.340 0.000 0.000 0.332 269 R C 0.233 176.445 176.300 -0.147 0.000 1.056 269 R CA 0.089 56.044 56.100 -0.242 0.000 0.901 269 R CB 1.206 31.369 30.300 -0.227 0.000 1.039 269 R HN 0.757 nan 8.270 nan 0.000 0.456 270 S N 1.278 116.914 115.700 -0.107 0.000 2.788 270 S HA 0.590 5.061 4.470 0.000 0.000 0.291 270 S C -0.780 173.784 174.600 -0.059 0.000 1.061 270 S CA -0.576 57.597 58.200 -0.044 0.000 0.923 270 S CB 1.705 64.913 63.200 0.012 0.000 1.339 270 S HN 0.425 nan 8.310 nan 0.000 0.591 271 S N -1.066 114.613 115.700 -0.035 0.000 2.546 271 S HA 0.427 4.897 4.470 0.000 0.000 0.274 271 S C 0.297 174.867 174.600 -0.050 0.000 1.121 271 S CA -0.678 57.487 58.200 -0.057 0.000 0.887 271 S CB 1.278 64.454 63.200 -0.039 0.000 1.094 271 S HN 0.739 nan 8.310 nan 0.000 0.474 272 R N 1.917 122.354 120.500 -0.104 0.000 2.235 272 R HA 0.203 4.543 4.340 0.000 0.000 0.213 272 R C 0.206 176.498 176.300 -0.013 0.000 1.059 272 R CA 0.386 56.443 56.100 -0.073 0.000 0.997 272 R CB -0.802 29.346 30.300 -0.253 0.000 0.884 272 R HN 0.316 nan 8.270 nan 0.000 0.462 273 V N 4.087 123.985 119.914 -0.027 0.000 2.529 273 V HA 0.044 4.164 4.120 0.000 0.000 0.292 273 V C -1.127 174.966 176.094 -0.001 0.000 1.028 273 V CA -1.103 61.190 62.300 -0.010 0.000 1.074 273 V CB 1.156 32.968 31.823 -0.018 0.000 0.958 273 V HN 0.263 nan 8.190 nan 0.000 0.481 274 P HA 0.001 nan 4.420 nan 0.000 0.233 274 P C 0.462 177.758 177.300 -0.006 0.000 1.167 274 P CA 0.752 63.855 63.100 0.004 0.000 0.770 274 P CB 0.190 31.892 31.700 0.003 0.000 0.837 275 T N -4.663 109.883 114.554 -0.014 0.000 2.865 275 T HA 0.648 4.999 4.350 0.000 0.000 0.294 275 T C -0.037 174.644 174.700 -0.031 0.000 1.119 275 T CA -0.102 61.981 62.100 -0.029 0.000 1.007 275 T CB 1.957 70.801 68.868 -0.040 0.000 1.225 275 T HN 0.264 nan 8.240 nan 0.000 0.515 276 G N -0.111 108.660 108.800 -0.048 0.000 2.699 276 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 276 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 276 G C -0.209 174.682 174.900 -0.015 0.000 1.301 276 G CA -0.296 44.778 45.100 -0.042 0.000 0.816 276 G HN 1.723 nan 8.290 nan 0.000 0.595 277 A N 0.181 123.000 122.820 -0.002 0.000 2.304 277 A HA 0.851 5.171 4.320 0.000 0.000 0.301 277 A C 0.642 178.238 177.584 0.020 0.000 1.132 277 A CA 0.519 52.571 52.037 0.026 0.000 0.819 277 A CB 0.964 19.991 19.000 0.046 0.000 1.094 277 A HN 1.551 nan 8.150 nan 0.000 0.492 278 T N 2.566 117.135 114.554 0.026 0.000 2.727 278 T HA 0.469 4.819 4.350 0.000 0.000 0.298 278 T C 0.492 175.206 174.700 0.024 0.000 0.942 278 T CA 0.097 62.204 62.100 0.011 0.000 0.997 278 T CB 0.068 68.933 68.868 -0.004 0.000 0.917 278 T HN 0.854 nan 8.240 nan 0.000 0.487 279 T N 2.023 116.591 114.554 0.023 0.000 2.928 279 T HA 0.412 4.763 4.350 0.000 0.000 0.284 279 T C 0.096 174.816 174.700 0.033 0.000 1.008 279 T CA -1.063 61.057 62.100 0.034 0.000 1.057 279 T CB 0.950 69.838 68.868 0.033 0.000 1.018 279 T HN 0.450 nan 8.240 nan 0.000 0.493 280 Q N 1.432 121.256 119.800 0.040 0.000 2.263 280 Q HA 0.001 4.341 4.340 0.000 0.000 0.289 280 Q C -0.019 176.008 176.000 0.045 0.000 1.061 280 Q CA 0.504 56.333 55.803 0.043 0.000 0.927 280 Q CB 0.139 28.904 28.738 0.045 0.000 1.154 280 Q HN 0.781 nan 8.270 nan 0.000 0.378 281 D N 0.874 121.307 120.400 0.056 0.000 3.018 281 D HA -0.295 4.345 4.640 0.000 0.000 0.224 281 D C 0.460 176.792 176.300 0.053 0.000 1.185 281 D CA 1.069 55.104 54.000 0.059 0.000 0.858 281 D CB -0.948 39.879 40.800 0.045 0.000 1.112 281 D HN 0.659 nan 8.370 nan 0.000 0.415 282 A N 0.422 123.270 122.820 0.048 0.000 1.849 282 A HA -0.079 4.241 4.320 0.000 0.000 0.214 282 A C 2.030 179.643 177.584 0.049 0.000 1.269 282 A CA 0.915 52.976 52.037 0.041 0.000 0.605 282 A CB 0.079 19.098 19.000 0.031 0.000 0.937 282 A HN 0.084 nan 8.150 nan 0.000 0.461 283 E N -0.677 119.551 120.200 0.046 0.000 2.250 283 E HA 0.158 4.508 4.350 0.000 0.000 0.192 283 E C -0.282 176.371 176.600 0.089 0.000 0.986 283 E CA 0.385 56.817 56.400 0.053 0.000 0.849 283 E CB 0.308 30.025 29.700 0.029 0.000 0.797 283 E HN 0.255 nan 8.360 nan 0.000 0.482 284 V N 1.821 121.796 119.914 0.101 0.000 2.656 284 V HA 0.121 4.241 4.120 0.000 0.000 0.307 284 V C -0.414 175.799 176.094 0.199 0.000 1.051 284 V CA -1.019 61.387 62.300 0.176 0.000 0.893 284 V CB 2.215 34.113 31.823 0.124 0.000 0.999 284 V HN -0.108 nan 8.190 nan 0.000 0.426 285 D N 2.860 123.421 120.400 0.269 0.000 2.489 285 D HA 0.055 4.695 4.640 0.000 0.000 0.237 285 D C 0.973 177.371 176.300 0.164 0.000 1.212 285 D CA 0.179 54.286 54.000 0.179 0.000 1.058 285 D CB 0.460 41.342 40.800 0.136 0.000 1.098 285 D HN 0.496 nan 8.370 nan 0.000 0.509 286 D N 2.159 122.636 120.400 0.128 0.000 2.117 286 D HA -0.175 4.465 4.640 0.000 0.000 0.197 286 D C 1.743 178.042 176.300 -0.002 0.000 0.987 286 D CA 1.036 55.101 54.000 0.108 0.000 0.829 286 D CB 0.134 41.011 40.800 0.129 0.000 0.961 286 D HN 0.515 nan 8.370 nan 0.000 0.460 287 A N 1.103 123.912 122.820 -0.018 0.000 1.972 287 A HA -0.189 4.131 4.320 0.000 0.000 0.219 287 A C 2.096 179.601 177.584 -0.132 0.000 1.169 287 A CA 1.453 53.458 52.037 -0.053 0.000 0.635 287 A CB -0.409 18.569 19.000 -0.036 0.000 0.810 287 A HN 0.133 nan 8.150 nan 0.000 0.446 288 K N -1.729 118.540 120.400 -0.219 0.000 2.155 288 K HA -0.119 4.201 4.320 0.000 0.000 0.203 288 K C 1.193 177.456 176.600 -0.561 0.000 1.052 288 K CA 1.363 57.407 56.287 -0.407 0.000 0.948 288 K CB -0.185 31.976 32.500 -0.565 0.000 0.728 288 K HN 0.552 nan 8.250 nan 0.000 0.448 289 Y N -0.473 119.635 120.300 -0.320 0.000 2.478 289 Y HA 0.239 4.790 4.550 0.000 0.000 0.261 289 Y C 1.210 176.820 175.900 -0.482 0.000 1.127 289 Y CA 0.414 58.188 58.100 -0.543 0.000 1.288 289 Y CB 0.810 38.599 38.460 -1.119 0.000 1.084 289 Y HN 0.290 nan 8.280 nan 0.000 0.530 290 G N 0.086 108.774 108.800 -0.187 0.000 2.182 290 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 290 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 290 G C -0.351 174.628 174.900 0.131 0.000 1.042 290 G CA -0.351 44.735 45.100 -0.023 0.000 0.775 290 G HN 0.083 nan 8.290 nan 0.000 0.501 291 F N -0.754 119.240 119.950 0.073 0.000 2.403 291 F HA 0.704 5.231 4.527 0.000 0.000 0.326 291 F C 0.730 176.510 175.800 -0.034 0.000 1.081 291 F CA -2.034 55.972 58.000 0.011 0.000 1.041 291 F CB 1.675 40.669 39.000 -0.010 0.000 1.234 291 F HN -0.025 nan 8.300 nan 0.000 0.503 292 V N 1.795 121.771 119.914 0.105 0.000 2.435 292 V HA 0.691 4.811 4.120 0.000 0.000 0.290 292 V C -0.032 175.962 176.094 -0.167 0.000 1.030 292 V CA -1.138 61.112 62.300 -0.083 0.000 0.881 292 V CB 1.295 32.961 31.823 -0.262 0.000 0.983 292 V HN 0.891 nan 8.190 nan 0.000 0.445 293 A N 3.028 125.772 122.820 -0.126 0.000 2.301 293 A HA 0.522 4.842 4.320 0.000 0.000 0.298 293 A C 1.125 178.623 177.584 -0.144 0.000 1.185 293 A CA 0.240 52.218 52.037 -0.099 0.000 0.830 293 A CB 0.819 19.812 19.000 -0.010 0.000 1.112 293 A HN 1.146 nan 8.150 nan 0.000 0.508 294 S N 2.563 118.210 115.700 -0.088 0.000 2.562 294 S HA 0.385 4.855 4.470 0.000 0.000 0.221 294 S C 1.225 175.987 174.600 0.268 0.000 0.975 294 S CA 0.879 59.140 58.200 0.101 0.000 0.918 294 S CB -0.966 62.324 63.200 0.150 0.000 0.772 294 S HN 2.594 nan 8.310 nan 0.000 0.531 295 G N 1.619 110.510 108.800 0.152 0.000 2.569 295 G HA2 -0.367 3.593 3.960 0.000 0.000 0.259 295 G HA3 -0.367 3.593 3.960 0.000 0.000 0.259 295 G C 0.720 175.691 174.900 0.119 0.000 1.263 295 G CA 0.851 46.038 45.100 0.145 0.000 0.928 295 G HN 1.162 nan 8.290 nan 0.000 0.572 296 T N -0.618 114.005 114.554 0.116 0.000 3.155 296 T HA 0.257 4.607 4.350 0.000 0.000 0.264 296 T C 1.417 176.154 174.700 0.061 0.000 1.160 296 T CA 1.101 63.248 62.100 0.080 0.000 1.075 296 T CB -0.284 68.645 68.868 0.103 0.000 0.921 296 T HN 0.647 nan 8.240 nan 0.000 0.533 297 L N 3.633 124.911 121.223 0.091 0.000 2.477 297 L HA 0.220 4.560 4.340 0.000 0.000 0.272 297 L C 0.686 177.608 176.870 0.087 0.000 1.157 297 L CA -0.664 54.217 54.840 0.068 0.000 0.889 297 L CB -0.121 42.028 42.059 0.149 0.000 1.158 297 L HN 0.428 nan 8.230 nan 0.000 0.473 298 N N 4.871 123.600 118.700 0.049 0.000 2.354 298 N HA 0.152 4.892 4.740 0.000 0.000 0.246 298 N C -2.153 173.415 175.510 0.097 0.000 1.285 298 N CA -1.576 51.510 53.050 0.061 0.000 0.925 298 N CB 0.001 38.516 38.487 0.046 0.000 1.174 298 N HN 0.129 nan 8.380 nan 0.000 0.478 299 P HA -0.165 nan 4.420 nan 0.000 0.214 299 P C 1.024 178.411 177.300 0.145 0.000 1.163 299 P CA 1.946 65.114 63.100 0.113 0.000 0.889 299 P CB 0.078 31.842 31.700 0.105 0.000 0.790 300 Q N -0.262 119.623 119.800 0.142 0.000 2.084 300 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 300 Q C 2.016 178.142 176.000 0.211 0.000 0.978 300 Q CA 1.585 57.492 55.803 0.173 0.000 0.844 300 Q CB -0.635 28.199 28.738 0.161 0.000 0.898 300 Q HN 0.304 nan 8.270 nan 0.000 0.426 301 K N -0.063 120.441 120.400 0.173 0.000 2.116 301 K HA 0.078 4.398 4.320 0.000 0.000 0.203 301 K C 2.091 178.859 176.600 0.280 0.000 1.052 301 K CA 0.969 57.374 56.287 0.196 0.000 0.952 301 K CB -0.108 32.370 32.500 -0.037 0.000 0.729 301 K HN 0.180 nan 8.250 nan 0.000 0.446 302 A N 1.966 124.941 122.820 0.258 0.000 1.969 302 A HA -0.170 4.150 4.320 0.000 0.000 0.218 302 A C 2.142 179.940 177.584 0.357 0.000 1.169 302 A CA 1.283 53.552 52.037 0.387 0.000 0.635 302 A CB -0.442 18.809 19.000 0.418 0.000 0.810 302 A HN 0.253 nan 8.150 nan 0.000 0.445 303 R N -0.123 120.540 120.500 0.272 0.000 2.096 303 R HA -0.139 4.201 4.340 0.000 0.000 0.240 303 R C 1.776 178.221 176.300 0.242 0.000 1.139 303 R CA 2.133 58.381 56.100 0.246 0.000 0.952 303 R CB -0.634 29.802 30.300 0.228 0.000 0.854 303 R HN 0.238 nan 8.270 nan 0.000 0.436 304 V N 1.160 121.230 119.914 0.260 0.000 2.392 304 V HA -0.232 3.888 4.120 0.000 0.000 0.249 304 V C 2.221 178.313 176.094 -0.003 0.000 1.059 304 V CA 1.700 64.119 62.300 0.198 0.000 1.051 304 V CB -0.511 31.407 31.823 0.158 0.000 0.658 304 V HN 0.388 nan 8.190 nan 0.000 0.455 305 L N -0.702 120.506 121.223 -0.026 0.000 2.209 305 L HA 0.058 4.398 4.340 0.000 0.000 0.207 305 L C 2.029 178.825 176.870 -0.124 0.000 1.094 305 L CA 1.495 56.178 54.840 -0.261 0.000 0.790 305 L CB -0.453 41.332 42.059 -0.456 0.000 0.932 305 L HN 0.274 nan 8.230 nan 0.000 0.447 306 L N -0.656 120.659 121.223 0.154 0.000 2.056 306 L HA -0.173 4.167 4.340 0.000 0.000 0.207 306 L C 2.428 179.358 176.870 0.100 0.000 1.078 306 L CA 1.657 56.648 54.840 0.253 0.000 0.749 306 L CB -0.647 41.604 42.059 0.319 0.000 0.901 306 L HN 0.380 nan 8.230 nan 0.000 0.433 307 Q N -0.929 118.916 119.800 0.074 0.000 2.045 307 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 307 Q C 2.134 178.098 176.000 -0.059 0.000 0.991 307 Q CA 1.821 57.651 55.803 0.045 0.000 0.851 307 Q CB -0.328 28.478 28.738 0.113 0.000 0.911 307 Q HN 0.379 nan 8.270 nan 0.000 0.418 308 L N 0.060 121.142 121.223 -0.234 0.000 2.056 308 L HA -0.116 4.224 4.340 0.000 0.000 0.207 308 L C 2.308 178.885 176.870 -0.489 0.000 1.078 308 L CA 1.841 56.344 54.840 -0.561 0.000 0.749 308 L CB -1.474 39.842 42.059 -1.237 0.000 0.901 308 L HN 0.169 nan 8.230 nan 0.000 0.433 309 A N -0.944 121.693 122.820 -0.304 0.000 1.972 309 A HA -0.148 4.172 4.320 0.000 0.000 0.219 309 A C 2.240 179.869 177.584 0.076 0.000 1.169 309 A CA 1.246 53.291 52.037 0.012 0.000 0.635 309 A CB -0.667 18.413 19.000 0.135 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.446 310 L N 0.234 121.483 121.223 0.042 0.000 2.551 310 L HA -0.071 4.269 4.340 0.000 0.000 0.228 310 L C 2.529 179.429 176.870 0.049 0.000 1.153 310 L CA 1.278 56.153 54.840 0.060 0.000 0.851 310 L CB -0.380 41.713 42.059 0.056 0.000 0.959 310 L HN 0.650 nan 8.230 nan 0.000 0.451 311 T N -4.903 109.676 114.554 0.041 0.000 3.067 311 T HA -0.035 4.315 4.350 0.000 0.000 0.257 311 T C 1.673 176.421 174.700 0.080 0.000 1.105 311 T CA 0.284 62.416 62.100 0.054 0.000 1.104 311 T CB 0.173 69.071 68.868 0.050 0.000 0.925 311 T HN 0.228 nan 8.240 nan 0.000 0.498 312 Q N 0.469 120.336 119.800 0.112 0.000 2.349 312 Q HA 0.267 4.607 4.340 0.000 0.000 0.209 312 Q C 0.931 176.986 176.000 0.090 0.000 0.920 312 Q CA 0.792 56.664 55.803 0.116 0.000 0.901 312 Q CB 0.886 29.731 28.738 0.178 0.000 1.021 312 Q HN 0.590 nan 8.270 nan 0.000 0.519 313 T N -1.137 113.474 114.554 0.095 0.000 2.733 313 T HA 0.354 4.704 4.350 0.000 0.000 0.312 313 T C -1.147 173.605 174.700 0.086 0.000 1.590 313 T CA -0.512 61.638 62.100 0.085 0.000 1.005 313 T CB 1.248 70.172 68.868 0.094 0.000 1.528 313 T HN -0.055 nan 8.240 nan 0.000 0.496 314 K N 0.560 121.006 120.400 0.076 0.000 2.520 314 K HA 0.225 4.545 4.320 0.000 0.000 0.206 314 K C -0.824 175.822 176.600 0.077 0.000 1.122 314 K CA -0.403 55.930 56.287 0.076 0.000 1.045 314 K CB 0.643 33.180 32.500 0.063 0.000 0.932 314 K HN 0.487 nan 8.250 nan 0.000 0.571 315 D N 1.720 122.166 120.400 0.077 0.000 2.325 315 D HA 0.098 4.738 4.640 0.000 0.000 0.251 315 D C -1.839 174.511 176.300 0.084 0.000 1.196 315 D CA -2.358 51.685 54.000 0.071 0.000 0.866 315 D CB 1.602 42.439 40.800 0.062 0.000 1.101 315 D HN -0.183 nan 8.370 nan 0.000 0.476 316 P HA -0.214 nan 4.420 nan 0.000 0.216 316 P C 1.128 178.476 177.300 0.080 0.000 1.153 316 P CA 1.711 64.861 63.100 0.082 0.000 0.858 316 P CB 0.023 31.769 31.700 0.076 0.000 0.789 317 Q N -0.582 119.258 119.800 0.068 0.000 2.167 317 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 317 Q C 2.231 178.282 176.000 0.084 0.000 0.970 317 Q CA 1.166 57.008 55.803 0.065 0.000 0.855 317 Q CB -0.831 27.935 28.738 0.047 0.000 0.911 317 Q HN 0.276 nan 8.270 nan 0.000 0.438 318 Q N 0.836 120.691 119.800 0.092 0.000 2.123 318 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 318 Q C 2.001 178.096 176.000 0.158 0.000 0.966 318 Q CA 1.016 56.885 55.803 0.109 0.000 0.845 318 Q CB 0.088 28.885 28.738 0.099 0.000 0.907 318 Q HN 0.457 nan 8.270 nan 0.000 0.439 319 I N 0.286 120.957 120.570 0.168 0.000 2.286 319 I HA -0.276 3.894 4.170 0.000 0.000 0.248 319 I C 2.351 178.643 176.117 0.292 0.000 1.115 319 I CA 1.024 62.468 61.300 0.241 0.000 1.392 319 I CB -0.097 38.023 38.000 0.199 0.000 1.065 319 I HN 0.278 nan 8.210 nan 0.000 0.418 320 Q N 0.906 120.816 119.800 0.183 0.000 2.119 320 Q HA -0.225 4.116 4.340 0.000 0.000 0.201 320 Q C 2.143 178.267 176.000 0.207 0.000 0.972 320 Q CA 1.627 57.531 55.803 0.168 0.000 0.847 320 Q CB -0.157 28.635 28.738 0.091 0.000 0.903 320 Q HN 0.436 nan 8.270 nan 0.000 0.433 321 Q N -0.391 119.510 119.800 0.168 0.000 2.135 321 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 321 Q C 2.000 178.105 176.000 0.174 0.000 0.981 321 Q CA 1.534 57.419 55.803 0.136 0.000 0.856 321 Q CB -0.107 28.692 28.738 0.101 0.000 0.902 321 Q HN 0.503 nan 8.270 nan 0.000 0.425 322 I N -0.489 120.245 120.570 0.274 0.000 2.286 322 I HA -0.252 3.919 4.170 0.000 0.000 0.248 322 I C 1.517 177.832 176.117 0.331 0.000 1.115 322 I CA 1.000 62.527 61.300 0.378 0.000 1.392 322 I CB -0.153 38.101 38.000 0.423 0.000 1.065 322 I HN 0.151 nan 8.210 nan 0.000 0.418 323 F N 0.946 121.006 119.950 0.183 0.000 2.604 323 F HA -0.082 4.445 4.527 0.000 0.000 0.298 323 F C 1.858 177.720 175.800 0.104 0.000 1.131 323 F CA 1.192 59.287 58.000 0.159 0.000 1.457 323 F CB -0.623 38.453 39.000 0.127 0.000 1.095 323 F HN 0.137 nan 8.300 nan 0.000 0.574 324 N N -1.207 117.617 118.700 0.206 0.000 2.299 324 N HA 0.003 4.743 4.740 0.000 0.000 0.187 324 N C 1.329 176.814 175.510 -0.041 0.000 1.099 324 N CA 0.118 53.221 53.050 0.087 0.000 0.867 324 N CB 0.190 38.722 38.487 0.076 0.000 0.974 324 N HN 0.360 nan 8.380 nan 0.000 0.477 325 Q N -0.819 118.892 119.800 -0.148 0.000 2.391 325 Q HA 0.136 4.476 4.340 0.000 0.000 0.243 325 Q C -0.355 175.233 176.000 -0.687 0.000 0.874 325 Q CA 0.403 55.911 55.803 -0.491 0.000 0.950 325 Q CB 0.735 29.015 28.738 -0.763 0.000 1.103 325 Q HN 0.246 nan 8.270 nan 0.000 0.544 326 Y N 0.000 120.321 120.300 0.035 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 326 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758