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 3bp8_1_A DATA FIRST_RESID 11 DATA SEQUENCE DQIKQTNAGA VYRLIDQLGP VSRIDLSRLA QLAPASITKI VREMLEAHLV DATA SEQUENCE QELEXXXXXX XXXXXVGLVV ETEAWHYLSL RISRGEIFLA LRDLSSKLVV DATA SEQUENCE EESQELALKD DSPLLDRIIS HIDQFFIRHQ KKLERLTSIA ITLPGIIDTE DATA SEQUENCE NGIVHRMPFY EDVKEMPLGE ALEQHTGVPV YIQHDISAWT MAEALFGASR DATA SEQUENCE GARDVIQVVI DHNVGAGVIT DGHLLHAGSS SLVEIGHTQV DPYGKRCYCG DATA SEQUENCE NHGCLETIAS VDSILELAQL RLNQSMXXXX HGQPLTVDSL CQAALRGDLL DATA SEQUENCE AKDIITGVGA HVGRILAIMV NLFNPQKILI GSPLSKAADI LFPVISDSIR DATA SEQUENCE QQALPAYSQH ISVESTQFSN QGTMAGAALV KDAMYNGSLL IRLLQG 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.303 176.300 0.005 0.000 2.045 11 D CA 0.000 54.003 54.000 0.005 0.000 0.868 11 D CB 0.000 40.802 40.800 0.004 0.000 0.688 12 Q N -0.082 119.721 119.800 0.005 0.000 2.451 12 Q HA 0.181 4.520 4.340 -0.002 0.000 0.216 12 Q C 0.765 176.769 176.000 0.006 0.000 0.746 12 Q CA 0.311 56.117 55.803 0.006 0.000 0.940 12 Q CB 0.739 29.480 28.738 0.005 0.000 1.311 12 Q HN 0.530 nan 8.270 nan 0.000 0.481 13 I N 0.754 121.328 120.570 0.006 0.000 4.187 13 I HA 0.235 4.404 4.170 -0.002 0.000 0.326 13 I C 2.189 178.309 176.117 0.006 0.000 1.302 13 I CA 0.093 61.397 61.300 0.006 0.000 1.196 13 I CB 0.435 38.438 38.000 0.005 0.000 1.095 13 I HN 0.008 nan 8.210 nan 0.000 0.411 14 K N 1.360 121.764 120.400 0.006 0.000 2.288 14 K HA -0.172 4.147 4.320 -0.002 0.000 0.201 14 K C 2.102 178.706 176.600 0.006 0.000 1.048 14 K CA 1.128 57.418 56.287 0.006 0.000 0.956 14 K CB 0.160 32.663 32.500 0.006 0.000 0.746 14 K HN 0.292 nan 8.250 nan 0.000 0.461 15 Q N -0.000 119.803 119.800 0.005 0.000 2.020 15 Q HA -0.136 4.203 4.340 -0.002 0.000 0.198 15 Q C 1.813 177.819 176.000 0.010 0.000 0.974 15 Q CA 2.100 57.906 55.803 0.004 0.000 0.829 15 Q CB -0.037 28.704 28.738 0.005 0.000 0.894 15 Q HN 0.442 nan 8.270 nan 0.000 0.433 16 T N -1.929 112.633 114.554 0.012 0.000 2.896 16 T HA -0.084 4.265 4.350 -0.002 0.000 0.263 16 T C 1.588 176.297 174.700 0.016 0.000 1.050 16 T CA 1.225 63.335 62.100 0.017 0.000 1.140 16 T CB -0.557 68.320 68.868 0.014 0.000 0.877 16 T HN 0.373 nan 8.240 nan 0.000 0.457 17 N N 1.278 119.985 118.700 0.012 0.000 2.149 17 N HA -0.116 4.623 4.740 -0.002 0.000 0.188 17 N C 2.160 177.681 175.510 0.017 0.000 1.019 17 N CA 1.079 54.135 53.050 0.010 0.000 0.857 17 N CB -0.282 38.210 38.487 0.008 0.000 0.997 17 N HN 0.575 nan 8.380 nan 0.000 0.426 18 A N 0.442 123.273 122.820 0.020 0.000 1.872 18 A HA 0.053 4.372 4.320 -0.002 0.000 0.214 18 A C 2.201 179.818 177.584 0.055 0.000 1.187 18 A CA 1.517 53.571 52.037 0.028 0.000 0.614 18 A CB -1.106 17.900 19.000 0.010 0.000 0.826 18 A HN 0.423 nan 8.150 nan 0.000 0.442 19 G N -0.996 107.835 108.800 0.051 0.000 2.625 19 G HA2 0.153 4.112 3.960 -0.002 0.000 0.214 19 G HA3 0.153 4.112 3.960 -0.002 0.000 0.214 19 G C 1.340 176.300 174.900 0.100 0.000 1.132 19 G CA 1.187 46.348 45.100 0.102 0.000 0.782 19 G HN 0.727 nan 8.290 nan 0.000 0.538 20 A N -0.068 122.777 122.820 0.041 0.000 1.911 20 A HA 0.274 4.593 4.320 -0.002 0.000 0.212 20 A C 2.454 180.029 177.584 -0.015 0.000 1.189 20 A CA 1.112 53.139 52.037 -0.017 0.000 0.639 20 A CB -0.248 18.741 19.000 -0.019 0.000 0.839 20 A HN 0.169 nan 8.150 nan 0.000 0.449 21 V N -1.079 118.852 119.914 0.028 0.000 2.407 21 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 21 V C 2.335 178.466 176.094 0.060 0.000 1.055 21 V CA 2.080 64.398 62.300 0.031 0.000 1.049 21 V CB -1.006 30.845 31.823 0.046 0.000 0.662 21 V HN 0.688 nan 8.190 nan 0.000 0.455 22 Y N 1.241 121.534 120.300 -0.011 0.000 2.200 22 Y HA -0.206 4.343 4.550 -0.002 0.000 0.290 22 Y C 2.776 178.682 175.900 0.011 0.000 1.137 22 Y CA 2.109 60.224 58.100 0.026 0.000 1.163 22 Y CB -0.271 38.229 38.460 0.066 0.000 0.988 22 Y HN 0.089 nan 8.280 nan 0.000 0.518 23 R N 0.047 120.519 120.500 -0.047 0.000 2.105 23 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 23 R C 2.048 178.147 176.300 -0.335 0.000 1.135 23 R CA 1.912 57.733 56.100 -0.464 0.000 0.967 23 R CB -0.460 29.356 30.300 -0.806 0.000 0.861 23 R HN 0.461 nan 8.270 nan 0.000 0.442 24 L N 0.059 121.159 121.223 -0.204 0.000 2.156 24 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 24 L C 2.203 178.994 176.870 -0.132 0.000 1.095 24 L CA 0.927 55.677 54.840 -0.149 0.000 0.770 24 L CB -0.152 41.850 42.059 -0.095 0.000 0.914 24 L HN 0.250 nan 8.230 nan 0.000 0.439 25 I N -0.463 120.018 120.570 -0.148 0.000 2.876 25 I HA -0.173 3.996 4.170 -0.002 0.000 0.264 25 I C 1.859 177.861 176.117 -0.192 0.000 1.204 25 I CA 0.736 61.953 61.300 -0.139 0.000 1.485 25 I CB -0.099 37.839 38.000 -0.104 0.000 1.103 25 I HN 0.212 nan 8.210 nan 0.000 0.446 26 D N 0.459 120.686 120.400 -0.288 0.000 2.249 26 D HA -0.117 4.522 4.640 -0.002 0.000 0.205 26 D C 2.105 178.351 176.300 -0.090 0.000 0.962 26 D CA 1.228 55.086 54.000 -0.236 0.000 0.860 26 D CB 0.319 40.951 40.800 -0.279 0.000 0.955 26 D HN 0.311 nan 8.370 nan 0.000 0.505 27 Q N -0.862 118.879 119.800 -0.097 0.000 2.394 27 Q HA 0.244 4.583 4.340 -0.002 0.000 0.218 27 Q C 1.719 177.683 176.000 -0.060 0.000 0.907 27 Q CA 0.259 56.023 55.803 -0.065 0.000 0.919 27 Q CB 0.897 29.584 28.738 -0.085 0.000 1.051 27 Q HN 0.279 nan 8.270 nan 0.000 0.538 28 L N 0.313 121.494 121.223 -0.071 0.000 2.664 28 L HA 0.294 4.633 4.340 -0.002 0.000 0.233 28 L C 1.078 177.924 176.870 -0.041 0.000 1.113 28 L CA -0.422 54.387 54.840 -0.053 0.000 0.896 28 L CB 0.237 42.263 42.059 -0.057 0.000 1.163 28 L HN 0.071 nan 8.230 nan 0.000 0.497 29 G N 1.648 110.420 108.800 -0.046 0.000 2.568 29 G HA2 0.149 4.107 3.960 -0.002 0.000 0.231 29 G HA3 0.149 4.107 3.960 -0.002 0.000 0.231 29 G C -2.463 172.429 174.900 -0.014 0.000 1.261 29 G CA -0.411 44.671 45.100 -0.030 0.000 0.855 29 G HN 0.012 nan 8.290 nan 0.000 0.576 30 P HA 0.320 nan 4.420 nan 0.000 0.286 30 P C -0.119 177.176 177.300 -0.008 0.000 1.321 30 P CA -0.415 62.682 63.100 -0.004 0.000 0.790 30 P CB 1.143 32.845 31.700 0.004 0.000 0.897 31 V N 0.814 120.720 119.914 -0.012 0.000 2.975 31 V HA 0.669 4.788 4.120 -0.002 0.000 0.318 31 V C 0.374 176.464 176.094 -0.007 0.000 1.077 31 V CA -0.901 61.392 62.300 -0.013 0.000 1.000 31 V CB 1.732 33.542 31.823 -0.021 0.000 1.066 31 V HN 0.426 nan 8.190 nan 0.000 0.452 32 S N 0.658 116.354 115.700 -0.006 0.000 2.646 32 S HA 0.372 4.841 4.470 -0.002 0.000 0.276 32 S C 1.278 175.877 174.600 -0.002 0.000 1.222 32 S CA -0.717 57.481 58.200 -0.002 0.000 1.014 32 S CB 1.104 64.303 63.200 -0.002 0.000 0.991 32 S HN 0.773 nan 8.310 nan 0.000 0.533 33 R N 2.370 122.871 120.500 0.001 0.000 2.119 33 R HA -0.142 4.197 4.340 -0.002 0.000 0.246 33 R C 1.947 178.246 176.300 -0.000 0.000 1.146 33 R CA 1.871 57.973 56.100 0.002 0.000 0.962 33 R CB -1.133 29.169 30.300 0.004 0.000 0.863 33 R HN 0.727 nan 8.270 nan 0.000 0.442 34 I N 1.282 121.851 120.570 -0.001 0.000 2.179 34 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 34 I C 1.665 177.778 176.117 -0.006 0.000 1.088 34 I CA 1.470 62.768 61.300 -0.003 0.000 1.357 34 I CB -0.572 37.426 38.000 -0.003 0.000 1.051 34 I HN 0.004 nan 8.210 nan 0.000 0.409 35 D N 1.347 121.743 120.400 -0.007 0.000 2.158 35 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 35 D C 2.294 178.586 176.300 -0.014 0.000 0.995 35 D CA 1.326 55.319 54.000 -0.011 0.000 0.846 35 D CB -0.425 40.367 40.800 -0.013 0.000 0.941 35 D HN 0.318 nan 8.370 nan 0.000 0.456 36 L N -0.019 121.196 121.223 -0.012 0.000 2.093 36 L HA -0.089 4.249 4.340 -0.002 0.000 0.208 36 L C 2.374 179.237 176.870 -0.011 0.000 1.085 36 L CA 0.852 55.684 54.840 -0.013 0.000 0.755 36 L CB -0.322 41.733 42.059 -0.007 0.000 0.904 36 L HN -0.015 nan 8.230 nan 0.000 0.435 37 S N -0.648 115.048 115.700 -0.007 0.000 2.481 37 S HA -0.105 4.363 4.470 -0.002 0.000 0.231 37 S C 2.081 176.676 174.600 -0.008 0.000 0.996 37 S CA 0.856 59.052 58.200 -0.006 0.000 0.942 37 S CB -0.024 63.174 63.200 -0.003 0.000 0.768 37 S HN 0.304 nan 8.310 nan 0.000 0.520 38 R N -0.204 120.289 120.500 -0.010 0.000 2.128 38 R HA 0.265 4.603 4.340 -0.002 0.000 0.211 38 R C 1.993 178.283 176.300 -0.016 0.000 1.067 38 R CA 0.525 56.618 56.100 -0.012 0.000 1.010 38 R CB -0.066 30.227 30.300 -0.011 0.000 0.922 38 R HN 0.374 nan 8.270 nan 0.000 0.457 39 L N -0.253 120.958 121.223 -0.020 0.000 2.068 39 L HA 0.078 4.417 4.340 -0.002 0.000 0.204 39 L C 2.448 179.301 176.870 -0.029 0.000 1.076 39 L CA 1.146 55.970 54.840 -0.027 0.000 0.753 39 L CB -0.345 41.694 42.059 -0.034 0.000 0.910 39 L HN 0.197 nan 8.230 nan 0.000 0.439 40 A N -1.673 121.132 122.820 -0.026 0.000 2.119 40 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 40 A C 1.025 178.598 177.584 -0.018 0.000 1.152 40 A CA 0.259 52.281 52.037 -0.025 0.000 0.708 40 A CB -0.039 18.949 19.000 -0.020 0.000 0.805 40 A HN 0.521 nan 8.150 nan 0.000 0.460 41 Q N -1.660 118.131 119.800 -0.014 0.000 2.487 41 Q HA -0.179 4.160 4.340 -0.002 0.000 0.279 41 Q C -0.594 175.402 176.000 -0.007 0.000 1.228 41 Q CA 0.972 56.768 55.803 -0.011 0.000 0.873 41 Q CB -2.255 26.477 28.738 -0.011 0.000 1.260 41 Q HN 0.703 nan 8.270 nan 0.000 0.471 42 L N -1.068 120.151 121.223 -0.006 0.000 2.304 42 L HA 0.796 5.134 4.340 -0.002 0.000 0.268 42 L C 0.795 177.664 176.870 -0.002 0.000 1.010 42 L CA -0.838 54.001 54.840 -0.003 0.000 0.813 42 L CB 0.880 42.938 42.059 -0.001 0.000 1.315 42 L HN 0.116 nan 8.230 nan 0.000 0.445 43 A N 0.901 123.721 122.820 0.000 0.000 2.520 43 A HA 0.231 4.549 4.320 -0.002 0.000 0.245 43 A C -1.762 175.823 177.584 0.002 0.000 1.072 43 A CA -0.790 51.248 52.037 0.001 0.000 0.761 43 A CB -0.225 18.776 19.000 0.002 0.000 1.004 43 A HN 0.592 nan 8.150 nan 0.000 0.499 44 P HA -0.256 nan 4.420 nan 0.000 0.216 44 P C 1.592 178.894 177.300 0.003 0.000 1.157 44 P CA 2.665 65.766 63.100 0.002 0.000 0.880 44 P CB 0.186 31.886 31.700 0.001 0.000 0.791 45 A N -1.297 121.525 122.820 0.004 0.000 2.066 45 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 45 A C 2.392 179.980 177.584 0.006 0.000 1.157 45 A CA 1.674 53.713 52.037 0.005 0.000 0.670 45 A CB -1.371 17.632 19.000 0.004 0.000 0.804 45 A HN 0.193 nan 8.150 nan 0.000 0.453 46 S N -0.716 114.987 115.700 0.006 0.000 2.436 46 S HA -0.016 4.453 4.470 -0.002 0.000 0.228 46 S C 1.800 176.405 174.600 0.009 0.000 1.014 46 S CA 0.729 58.933 58.200 0.007 0.000 0.950 46 S CB -0.348 62.856 63.200 0.005 0.000 0.784 46 S HN 0.376 nan 8.310 nan 0.000 0.504 47 I N 2.363 122.938 120.570 0.008 0.000 2.193 47 I HA -0.085 4.083 4.170 -0.002 0.000 0.240 47 I C 2.824 178.949 176.117 0.012 0.000 1.084 47 I CA 1.960 63.266 61.300 0.010 0.000 1.365 47 I CB -1.959 36.044 38.000 0.006 0.000 1.064 47 I HN 0.508 nan 8.210 nan 0.000 0.410 48 T N -0.734 113.826 114.554 0.010 0.000 2.803 48 T HA -0.270 4.079 4.350 -0.002 0.000 0.269 48 T C 1.913 176.621 174.700 0.013 0.000 1.052 48 T CA 1.655 63.762 62.100 0.011 0.000 1.136 48 T CB -0.333 68.540 68.868 0.009 0.000 0.864 48 T HN 0.305 nan 8.240 nan 0.000 0.467 49 K N 1.105 121.513 120.400 0.013 0.000 1.984 49 K HA -0.017 4.301 4.320 -0.002 0.000 0.209 49 K C 2.391 179.001 176.600 0.018 0.000 1.046 49 K CA 1.494 57.789 56.287 0.014 0.000 0.934 49 K CB -0.404 32.103 32.500 0.012 0.000 0.717 49 K HN 0.444 nan 8.250 nan 0.000 0.438 50 I N 1.184 121.765 120.570 0.019 0.000 2.118 50 I HA -0.303 3.866 4.170 -0.002 0.000 0.241 50 I C 2.417 178.553 176.117 0.032 0.000 1.070 50 I CA 1.183 62.498 61.300 0.024 0.000 1.327 50 I CB -0.435 37.581 38.000 0.026 0.000 1.034 50 I HN 0.041 nan 8.210 nan 0.000 0.405 51 V N 1.026 120.959 119.914 0.032 0.000 2.282 51 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 51 V C 2.730 178.844 176.094 0.033 0.000 1.057 51 V CA 1.992 64.315 62.300 0.038 0.000 1.032 51 V CB -0.836 31.004 31.823 0.029 0.000 0.645 51 V HN 0.449 nan 8.190 nan 0.000 0.447 52 R N -0.035 120.479 120.500 0.023 0.000 2.127 52 R HA -0.192 4.147 4.340 -0.002 0.000 0.238 52 R C 2.166 178.479 176.300 0.022 0.000 1.134 52 R CA 1.916 58.027 56.100 0.018 0.000 0.975 52 R CB -0.263 30.046 30.300 0.015 0.000 0.865 52 R HN 0.666 nan 8.270 nan 0.000 0.447 53 E N -0.125 120.092 120.200 0.028 0.000 2.072 53 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 53 E C 2.150 178.778 176.600 0.046 0.000 0.985 53 E CA 1.612 58.032 56.400 0.034 0.000 0.801 53 E CB -0.119 29.598 29.700 0.028 0.000 0.750 53 E HN 0.363 nan 8.360 nan 0.000 0.452 54 M N 0.475 120.105 119.600 0.050 0.000 2.159 54 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 54 M C 2.313 178.657 176.300 0.073 0.000 1.063 54 M CA 1.223 56.566 55.300 0.072 0.000 1.110 54 M CB -0.249 32.407 32.600 0.092 0.000 1.374 54 M HN 0.086 nan 8.290 nan 0.000 0.411 55 L N -0.018 121.226 121.223 0.035 0.000 2.083 55 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 55 L C 2.290 179.113 176.870 -0.078 0.000 1.083 55 L CA 1.404 56.234 54.840 -0.017 0.000 0.752 55 L CB -0.424 41.627 42.059 -0.015 0.000 0.899 55 L HN 0.358 nan 8.230 nan 0.000 0.433 56 E N -0.504 119.687 120.200 -0.014 0.000 2.170 56 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 56 E C 1.937 178.600 176.600 0.104 0.000 0.981 56 E CA 0.794 57.199 56.400 0.007 0.000 0.830 56 E CB -0.016 29.706 29.700 0.037 0.000 0.775 56 E HN 0.434 nan 8.360 nan 0.000 0.470 57 A N 0.371 123.281 122.820 0.149 0.000 2.278 57 A HA 0.014 4.333 4.320 -0.002 0.000 0.212 57 A C -0.481 177.380 177.584 0.463 0.000 1.213 57 A CA 0.123 52.325 52.037 0.275 0.000 0.840 57 A CB -0.472 18.659 19.000 0.218 0.000 0.866 57 A HN 0.351 nan 8.150 nan 0.000 0.489 58 H N -2.343 116.858 119.070 0.219 0.000 2.819 58 H HA -0.130 4.425 4.556 -0.002 0.000 0.323 58 H C 0.538 176.152 175.328 0.476 0.000 1.243 58 H CA 0.904 57.103 56.048 0.251 0.000 1.163 58 H CB -1.899 27.938 29.762 0.125 0.000 1.493 58 H HN 0.459 nan 8.280 nan 0.000 0.434 59 L N -1.282 120.193 121.223 0.419 0.000 2.717 59 L HA 0.303 4.642 4.340 -0.002 0.000 0.239 59 L C 0.271 177.340 176.870 0.332 0.000 1.086 59 L CA 0.207 55.278 54.840 0.384 0.000 0.897 59 L CB 0.808 42.926 42.059 0.098 0.000 1.214 59 L HN 0.076 nan 8.230 nan 0.000 0.508 60 V N -0.271 119.783 119.914 0.234 0.000 3.078 60 V HA 0.451 4.570 4.120 -0.002 0.000 0.311 60 V C -1.129 175.027 176.094 0.104 0.000 1.138 60 V CA -0.620 61.784 62.300 0.174 0.000 1.007 60 V CB 2.197 34.108 31.823 0.146 0.000 1.045 60 V HN 0.272 nan 8.190 nan 0.000 0.432 61 Q N 0.458 120.305 119.800 0.078 0.000 2.456 61 Q HA 0.664 5.003 4.340 -0.002 0.000 0.284 61 Q C -1.360 174.658 176.000 0.031 0.000 1.061 61 Q CA -0.949 54.878 55.803 0.039 0.000 0.799 61 Q CB 2.727 31.495 28.738 0.050 0.000 1.445 61 Q HN 0.652 nan 8.270 nan 0.000 0.411 62 E N 1.115 121.324 120.200 0.016 0.000 2.194 62 E HA 0.141 4.490 4.350 -0.002 0.000 0.284 62 E C -0.608 176.003 176.600 0.018 0.000 1.035 62 E CA -0.503 55.906 56.400 0.015 0.000 0.836 62 E CB 0.941 30.646 29.700 0.008 0.000 1.070 62 E HN 0.373 nan 8.360 nan 0.000 0.401 63 L N 4.586 125.820 121.223 0.019 0.000 2.697 63 L HA 0.016 4.355 4.340 -0.002 0.000 0.239 63 L C -0.285 176.595 176.870 0.016 0.000 1.430 63 L CA 1.123 55.975 54.840 0.020 0.000 1.193 63 L CB -0.984 41.086 42.059 0.018 0.000 1.516 63 L HN 0.493 nan 8.230 nan 0.000 0.439 77 G N 4.595 113.398 108.800 0.005 0.000 2.828 77 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.262 77 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.262 77 G C -1.209 173.697 174.900 0.011 0.000 1.033 77 G CA -0.311 44.794 45.100 0.007 0.000 1.248 77 G HN 0.796 nan 8.290 nan 0.000 0.551 78 L N 1.323 122.551 121.223 0.009 0.000 2.362 78 L HA 0.877 5.216 4.340 -0.002 0.000 0.275 78 L C 0.079 176.955 176.870 0.011 0.000 0.998 78 L CA -1.115 53.734 54.840 0.014 0.000 0.820 78 L CB 2.206 44.273 42.059 0.015 0.000 1.270 78 L HN 0.593 nan 8.230 nan 0.000 0.415 79 V N 4.309 124.237 119.914 0.024 0.000 2.711 79 V HA 0.504 4.623 4.120 -0.002 0.000 0.304 79 V C -0.295 175.827 176.094 0.048 0.000 1.097 79 V CA -0.874 61.438 62.300 0.020 0.000 0.906 79 V CB 2.523 34.360 31.823 0.024 0.000 1.015 79 V HN 0.607 nan 8.190 nan 0.000 0.427 80 V N 3.560 123.490 119.914 0.026 0.000 3.098 80 V HA 0.209 4.328 4.120 -0.002 0.000 0.298 80 V C 0.099 176.293 176.094 0.167 0.000 1.200 80 V CA 0.314 62.672 62.300 0.098 0.000 1.321 80 V CB 0.518 32.350 31.823 0.016 0.000 0.947 80 V HN 1.091 nan 8.190 nan 0.000 0.513 81 E N 2.273 122.630 120.200 0.263 0.000 2.155 81 E HA 0.480 4.829 4.350 -0.002 0.000 0.264 81 E C 0.556 177.402 176.600 0.410 0.000 0.886 81 E CA 0.122 56.698 56.400 0.294 0.000 0.752 81 E CB 1.734 31.622 29.700 0.313 0.000 1.133 81 E HN 1.062 nan 8.360 nan 0.000 0.414 82 T N 0.246 115.009 114.554 0.348 0.000 2.989 82 T HA 0.034 4.383 4.350 -0.002 0.000 0.250 82 T C 1.426 176.345 174.700 0.365 0.000 0.981 82 T CA -0.013 62.330 62.100 0.405 0.000 0.980 82 T CB -0.011 69.039 68.868 0.303 0.000 1.133 82 T HN 0.324 nan 8.240 nan 0.000 0.489 83 E N 2.698 123.044 120.200 0.242 0.000 2.065 83 E HA -0.086 4.263 4.350 -0.002 0.000 0.201 83 E C 2.207 178.877 176.600 0.117 0.000 1.016 83 E CA 2.011 58.523 56.400 0.186 0.000 0.818 83 E CB -0.813 28.958 29.700 0.118 0.000 0.749 83 E HN 0.675 nan 8.360 nan 0.000 0.453 84 A N -0.692 122.104 122.820 -0.041 0.000 2.119 84 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 84 A C 0.061 177.372 177.584 -0.455 0.000 1.153 84 A CA 0.490 52.340 52.037 -0.311 0.000 0.692 84 A CB -0.491 18.244 19.000 -0.442 0.000 0.799 84 A HN 0.293 nan 8.150 nan 0.000 0.458 85 W N 0.025 121.278 121.300 -0.078 0.000 2.433 85 W HA 0.602 5.261 4.660 -0.002 0.000 0.315 85 W C -0.128 176.473 176.519 0.136 0.000 1.087 85 W CA -0.451 56.880 57.345 -0.025 0.000 1.205 85 W CB 0.646 30.160 29.460 0.090 0.000 1.288 85 W HN 0.129 nan 8.180 nan 0.000 0.504 86 H N 1.508 120.785 119.070 0.344 0.000 2.731 86 H HA 0.450 5.005 4.556 -0.002 0.000 0.368 86 H C -0.818 174.695 175.328 0.308 0.000 1.168 86 H CA -1.553 54.637 56.048 0.237 0.000 1.181 86 H CB 1.718 31.559 29.762 0.133 0.000 1.743 86 H HN 0.525 nan 8.280 nan 0.000 0.547 87 Y N -0.400 120.074 120.300 0.290 0.000 2.581 87 Y HA 0.556 5.105 4.550 -0.002 0.000 0.345 87 Y C -1.530 174.473 175.900 0.172 0.000 1.036 87 Y CA -1.497 56.735 58.100 0.220 0.000 1.042 87 Y CB 1.122 39.679 38.460 0.161 0.000 1.289 87 Y HN 0.384 nan 8.280 nan 0.000 0.471 88 L N 2.705 124.105 121.223 0.295 0.000 2.265 88 L HA 0.591 4.930 4.340 -0.002 0.000 0.289 88 L C -0.465 176.495 176.870 0.151 0.000 1.033 88 L CA 0.020 54.923 54.840 0.105 0.000 0.814 88 L CB 1.125 43.255 42.059 0.119 0.000 1.203 88 L HN 0.733 nan 8.230 nan 0.000 0.423 89 S N 6.568 122.263 115.700 -0.008 0.000 2.438 89 S HA 0.757 5.226 4.470 -0.002 0.000 0.316 89 S C -0.816 173.733 174.600 -0.085 0.000 1.084 89 S CA -0.709 57.531 58.200 0.066 0.000 1.107 89 S CB 0.119 63.389 63.200 0.117 0.000 0.981 89 S HN 0.637 nan 8.310 nan 0.000 0.466 90 L N 3.602 124.787 121.223 -0.063 0.000 2.436 90 L HA 0.857 5.196 4.340 -0.002 0.000 0.268 90 L C -0.754 176.085 176.870 -0.051 0.000 0.974 90 L CA -1.190 53.587 54.840 -0.104 0.000 0.826 90 L CB 1.851 43.813 42.059 -0.161 0.000 1.291 90 L HN 0.661 nan 8.230 nan 0.000 0.406 91 R N 3.248 123.740 120.500 -0.013 0.000 2.534 91 R HA 0.795 5.133 4.340 -0.002 0.000 0.301 91 R C -1.647 174.726 176.300 0.121 0.000 0.961 91 R CA -0.675 55.434 56.100 0.014 0.000 0.871 91 R CB 1.878 32.134 30.300 -0.074 0.000 1.170 91 R HN 0.791 nan 8.270 nan 0.000 0.446 92 I N 2.970 123.572 120.570 0.052 0.000 2.328 92 I HA 0.274 4.443 4.170 -0.002 0.000 0.287 92 I C -0.590 175.596 176.117 0.114 0.000 1.012 92 I CA -0.546 60.777 61.300 0.038 0.000 1.195 92 I CB 1.952 39.913 38.000 -0.066 0.000 1.350 92 I HN 0.671 nan 8.210 nan 0.000 0.464 93 S N 6.645 122.437 115.700 0.154 0.000 2.652 93 S HA 0.395 4.864 4.470 -0.002 0.000 0.252 93 S C -0.393 174.129 174.600 -0.131 0.000 1.219 93 S CA -0.668 57.582 58.200 0.084 0.000 1.151 93 S CB 0.912 64.175 63.200 0.105 0.000 1.080 93 S HN 0.727 nan 8.310 nan 0.000 0.481 94 R N 2.046 122.329 120.500 -0.361 0.000 2.127 94 R HA -0.166 4.173 4.340 -0.002 0.000 0.352 94 R C 0.729 176.820 176.300 -0.347 0.000 1.151 94 R CA 0.865 56.538 56.100 -0.712 0.000 0.994 94 R CB -1.639 27.889 30.300 -1.286 0.000 2.901 94 R HN 1.460 nan 8.270 nan 0.000 0.493 95 G N 2.270 110.922 108.800 -0.246 0.000 2.280 95 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.282 95 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.282 95 G C -0.099 174.715 174.900 -0.143 0.000 1.000 95 G CA 1.246 46.253 45.100 -0.155 0.000 0.751 95 G HN 0.709 nan 8.290 nan 0.000 0.515 96 E N -1.087 119.008 120.200 -0.176 0.000 2.308 96 E HA 0.622 4.971 4.350 -0.002 0.000 0.275 96 E C -0.865 175.414 176.600 -0.535 0.000 0.890 96 E CA -0.859 55.298 56.400 -0.405 0.000 0.754 96 E CB 2.437 31.840 29.700 -0.495 0.000 1.207 96 E HN 0.242 nan 8.360 nan 0.000 0.426 97 I N 2.870 123.015 120.570 -0.709 0.000 2.498 97 I HA 0.440 4.609 4.170 -0.002 0.000 0.290 97 I C -1.666 174.000 176.117 -0.751 0.000 1.032 97 I CA -0.844 60.102 61.300 -0.589 0.000 1.073 97 I CB 0.729 38.418 38.000 -0.518 0.000 1.251 97 I HN 0.427 nan 8.210 nan 0.000 0.426 98 F N 7.729 127.541 119.950 -0.229 0.000 2.375 98 F HA 0.516 5.042 4.527 -0.002 0.000 0.361 98 F C -0.789 174.810 175.800 -0.335 0.000 1.117 98 F CA -0.701 57.153 58.000 -0.243 0.000 1.037 98 F CB 1.251 40.127 39.000 -0.206 0.000 1.192 98 F HN 0.144 nan 8.300 nan 0.000 0.452 99 L N 3.628 124.639 121.223 -0.354 0.000 2.322 99 L HA 0.921 5.260 4.340 -0.002 0.000 0.281 99 L C -0.136 176.284 176.870 -0.750 0.000 1.014 99 L CA -0.631 53.780 54.840 -0.715 0.000 0.815 99 L CB 1.680 42.967 42.059 -1.286 0.000 1.247 99 L HN 0.721 nan 8.230 nan 0.000 0.421 100 A N 3.256 125.779 122.820 -0.495 0.000 2.539 100 A HA 0.905 5.224 4.320 -0.002 0.000 0.296 100 A C -1.318 176.178 177.584 -0.146 0.000 1.073 100 A CA -0.549 51.369 52.037 -0.199 0.000 0.700 100 A CB 1.392 20.273 19.000 -0.198 0.000 1.296 100 A HN 0.597 nan 8.150 nan 0.000 0.405 101 L N 1.369 122.542 121.223 -0.084 0.000 2.307 101 L HA 0.699 5.038 4.340 -0.002 0.000 0.284 101 L C 0.172 176.788 176.870 -0.423 0.000 1.023 101 L CA -0.435 54.286 54.840 -0.200 0.000 0.810 101 L CB 1.648 43.615 42.059 -0.153 0.000 1.231 101 L HN 0.839 nan 8.230 nan 0.000 0.423 102 R N 0.811 120.936 120.500 -0.625 0.000 2.836 102 R HA 0.416 4.755 4.340 -0.002 0.000 0.269 102 R C -1.445 174.649 176.300 -0.343 0.000 1.010 102 R CA -1.149 54.588 56.100 -0.605 0.000 0.930 102 R CB 1.862 31.679 30.300 -0.805 0.000 1.218 102 R HN 0.444 nan 8.270 nan 0.000 0.473 103 D N 0.546 120.910 120.400 -0.061 0.000 2.371 103 D HA 0.077 4.716 4.640 -0.002 0.000 0.242 103 D C 1.005 177.536 176.300 0.385 0.000 1.218 103 D CA -0.043 54.103 54.000 0.244 0.000 0.945 103 D CB 0.690 41.607 40.800 0.195 0.000 1.137 103 D HN 0.327 nan 8.370 nan 0.000 0.464 104 L N 0.523 121.988 121.223 0.404 0.000 2.622 104 L HA -0.064 4.275 4.340 -0.002 0.000 0.233 104 L C 1.545 178.589 176.870 0.290 0.000 1.156 104 L CA 0.512 55.555 54.840 0.339 0.000 0.866 104 L CB -0.233 41.978 42.059 0.253 0.000 0.980 104 L HN 0.329 nan 8.230 nan 0.000 0.448 105 S N -3.681 112.185 115.700 0.278 0.000 2.511 105 S HA 0.073 4.541 4.470 -0.002 0.000 0.214 105 S C 1.064 175.795 174.600 0.219 0.000 0.997 105 S CA 0.294 58.651 58.200 0.260 0.000 0.908 105 S CB 0.724 64.052 63.200 0.214 0.000 0.803 105 S HN 0.258 nan 8.310 nan 0.000 0.504 106 S N 0.185 115.994 115.700 0.181 0.000 2.827 106 S HA -0.139 4.329 4.470 -0.002 0.000 0.269 106 S C 0.125 174.655 174.600 -0.117 0.000 1.323 106 S CA 0.786 59.000 58.200 0.023 0.000 1.176 106 S CB -1.605 61.379 63.200 -0.361 0.000 1.436 106 S HN 0.838 nan 8.310 nan 0.000 0.673 107 K N 2.181 122.561 120.400 -0.034 0.000 2.401 107 K HA 0.351 4.670 4.320 -0.002 0.000 0.278 107 K C 0.695 177.215 176.600 -0.133 0.000 1.018 107 K CA -0.294 55.959 56.287 -0.057 0.000 0.981 107 K CB 0.260 32.765 32.500 0.008 0.000 0.933 107 K HN 0.489 nan 8.250 nan 0.000 0.477 108 L N 1.553 122.682 121.223 -0.157 0.000 2.468 108 L HA 0.316 4.654 4.340 -0.002 0.000 0.254 108 L C 0.297 177.053 176.870 -0.190 0.000 1.171 108 L CA -0.929 53.787 54.840 -0.207 0.000 0.809 108 L CB 1.154 43.099 42.059 -0.191 0.000 1.155 108 L HN 0.485 nan 8.230 nan 0.000 0.473 109 V N 0.487 120.258 119.914 -0.238 0.000 3.058 109 V HA 0.206 4.324 4.120 -0.002 0.000 0.233 109 V C 0.285 176.262 176.094 -0.196 0.000 1.255 109 V CA 0.747 62.910 62.300 -0.229 0.000 1.267 109 V CB 1.360 32.967 31.823 -0.360 0.000 1.049 109 V HN 0.762 nan 8.190 nan 0.000 0.486 110 V N -1.674 118.113 119.914 -0.212 0.000 3.000 110 V HA 0.709 4.828 4.120 -0.002 0.000 0.300 110 V C -1.367 174.682 176.094 -0.076 0.000 1.251 110 V CA -0.666 61.514 62.300 -0.201 0.000 0.972 110 V CB 2.279 33.822 31.823 -0.465 0.000 1.065 110 V HN 0.305 nan 8.190 nan 0.000 0.431 111 E N 1.436 121.624 120.200 -0.021 0.000 2.343 111 E HA 0.768 5.117 4.350 -0.002 0.000 0.270 111 E C -1.354 175.307 176.600 0.101 0.000 0.895 111 E CA -0.624 55.791 56.400 0.025 0.000 0.767 111 E CB 2.661 32.339 29.700 -0.038 0.000 1.248 111 E HN 0.948 nan 8.360 nan 0.000 0.440 112 E N 1.135 121.395 120.200 0.100 0.000 2.363 112 E HA 0.295 4.643 4.350 -0.002 0.000 0.281 112 E C -1.900 174.712 176.600 0.019 0.000 0.953 112 E CA -0.614 55.860 56.400 0.123 0.000 0.778 112 E CB 1.557 31.444 29.700 0.312 0.000 1.220 112 E HN 0.409 nan 8.360 nan 0.000 0.431 113 S N 3.303 119.001 115.700 -0.003 0.000 2.478 113 S HA 0.525 4.994 4.470 -0.002 0.000 0.312 113 S C -0.272 174.206 174.600 -0.205 0.000 1.094 113 S CA -0.837 57.260 58.200 -0.172 0.000 1.081 113 S CB 1.871 65.013 63.200 -0.098 0.000 1.007 113 S HN 0.444 nan 8.310 nan 0.000 0.475 114 Q N 1.804 121.416 119.800 -0.313 0.000 3.018 114 Q HA 0.640 4.979 4.340 -0.002 0.000 0.209 114 Q C -0.469 175.367 176.000 -0.273 0.000 1.036 114 Q CA -0.697 54.989 55.803 -0.196 0.000 0.886 114 Q CB 0.358 29.047 28.738 -0.082 0.000 2.058 114 Q HN 0.838 nan 8.270 nan 0.000 0.452 115 E N -0.804 119.292 120.200 -0.173 0.000 2.412 115 E HA 0.585 4.934 4.350 -0.002 0.000 0.255 115 E C -0.479 176.035 176.600 -0.143 0.000 0.933 115 E CA -0.360 55.953 56.400 -0.144 0.000 0.823 115 E CB 1.257 30.932 29.700 -0.041 0.000 1.352 115 E HN 0.377 nan 8.360 nan 0.000 0.406 116 L N 0.334 121.529 121.223 -0.047 0.000 4.114 116 L HA 0.301 4.639 4.340 -0.002 0.000 0.398 116 L C 0.869 177.796 176.870 0.094 0.000 1.159 116 L CA 0.604 55.474 54.840 0.050 0.000 1.399 116 L CB 0.403 42.517 42.059 0.092 0.000 1.605 116 L HN 0.693 nan 8.230 nan 0.000 0.629 117 A N 0.395 123.225 122.820 0.016 0.000 3.310 117 A HA -0.395 3.924 4.320 -0.002 0.000 0.240 117 A C 1.297 178.847 177.584 -0.056 0.000 0.530 117 A CA 2.635 54.665 52.037 -0.011 0.000 1.129 117 A CB -1.038 17.973 19.000 0.017 0.000 1.333 117 A HN 0.648 nan 8.150 nan 0.000 0.674 118 L N -4.467 116.733 121.223 -0.039 0.000 2.121 118 L HA -0.223 4.116 4.340 -0.002 0.000 0.486 118 L C 0.248 177.110 176.870 -0.012 0.000 0.777 118 L CA 2.260 56.982 54.840 -0.196 0.000 3.338 118 L CB -1.303 40.586 42.059 -0.283 0.000 0.608 118 L HN 0.947 nan 8.230 nan 0.000 0.803 119 K N 0.896 121.292 120.400 -0.007 0.000 2.221 119 K HA 0.535 4.854 4.320 -0.002 0.000 0.258 119 K C -1.273 175.345 176.600 0.030 0.000 0.944 119 K CA -0.005 56.293 56.287 0.019 0.000 0.823 119 K CB 1.504 34.003 32.500 -0.001 0.000 1.113 119 K HN 0.303 nan 8.250 nan 0.000 0.431 120 D N 1.344 121.767 120.400 0.039 0.000 2.683 120 D HA 0.045 4.684 4.640 -0.002 0.000 0.246 120 D C -0.361 175.955 176.300 0.026 0.000 1.238 120 D CA -0.421 53.599 54.000 0.033 0.000 0.759 120 D CB 1.773 42.600 40.800 0.045 0.000 1.349 120 D HN 0.572 nan 8.370 nan 0.000 0.426 121 D N -0.060 120.351 120.400 0.018 0.000 2.264 121 D HA 0.005 4.644 4.640 -0.002 0.000 0.208 121 D C -0.087 176.220 176.300 0.012 0.000 0.966 121 D CA 0.771 54.778 54.000 0.013 0.000 0.864 121 D CB 0.330 41.135 40.800 0.007 0.000 0.933 121 D HN 0.072 nan 8.370 nan 0.000 0.499 122 S N -0.466 115.243 115.700 0.015 0.000 2.451 122 S HA 0.498 4.967 4.470 -0.002 0.000 0.301 122 S C -2.536 172.076 174.600 0.019 0.000 1.116 122 S CA -1.800 56.406 58.200 0.011 0.000 1.093 122 S CB 1.111 64.314 63.200 0.005 0.000 1.017 122 S HN -0.112 nan 8.310 nan 0.000 0.482 123 P HA 0.021 nan 4.420 nan 0.000 0.269 123 P C 0.864 178.170 177.300 0.011 0.000 1.211 123 P CA -0.384 62.724 63.100 0.013 0.000 0.781 123 P CB 0.402 32.103 31.700 0.000 0.000 0.877 124 L N 2.783 124.009 121.223 0.005 0.000 2.056 124 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 124 L C 2.023 178.855 176.870 -0.064 0.000 1.078 124 L CA 1.455 56.274 54.840 -0.036 0.000 0.749 124 L CB -1.314 40.678 42.059 -0.112 0.000 0.901 124 L HN 0.348 nan 8.230 nan 0.000 0.433 125 L N -0.613 120.574 121.223 -0.059 0.000 2.021 125 L HA -0.299 4.039 4.340 -0.002 0.000 0.215 125 L C 1.839 178.675 176.870 -0.055 0.000 1.074 125 L CA 2.240 57.043 54.840 -0.061 0.000 0.760 125 L CB -0.495 41.536 42.059 -0.047 0.000 0.889 125 L HN 0.425 nan 8.230 nan 0.000 0.433 126 D N -1.250 119.125 120.400 -0.042 0.000 2.305 126 D HA -0.121 4.518 4.640 -0.002 0.000 0.206 126 D C 2.105 178.386 176.300 -0.032 0.000 0.974 126 D CA 0.534 54.504 54.000 -0.049 0.000 0.871 126 D CB 0.098 40.873 40.800 -0.041 0.000 0.947 126 D HN 0.377 nan 8.370 nan 0.000 0.516 127 R N 0.861 121.362 120.500 0.001 0.000 2.090 127 R HA -0.009 4.330 4.340 -0.002 0.000 0.228 127 R C 2.357 178.758 176.300 0.168 0.000 1.110 127 R CA 0.560 56.694 56.100 0.056 0.000 0.973 127 R CB -0.057 30.300 30.300 0.096 0.000 0.869 127 R HN 0.081 nan 8.270 nan 0.000 0.440 128 I N 0.575 121.191 120.570 0.077 0.000 2.179 128 I HA -0.302 3.866 4.170 -0.002 0.000 0.242 128 I C 2.156 178.309 176.117 0.061 0.000 1.088 128 I CA 1.376 62.711 61.300 0.057 0.000 1.357 128 I CB -0.273 37.689 38.000 -0.063 0.000 1.051 128 I HN 0.209 nan 8.210 nan 0.000 0.409 129 I N 0.130 120.688 120.570 -0.019 0.000 2.264 129 I HA -0.330 3.839 4.170 -0.002 0.000 0.248 129 I C 2.791 178.886 176.117 -0.036 0.000 1.111 129 I CA 1.407 62.658 61.300 -0.081 0.000 1.382 129 I CB -0.435 37.420 38.000 -0.243 0.000 1.060 129 I HN 0.271 nan 8.210 nan 0.000 0.418 130 S N 0.316 115.995 115.700 -0.035 0.000 2.348 130 S HA -0.242 4.227 4.470 -0.002 0.000 0.221 130 S C 1.978 176.546 174.600 -0.053 0.000 1.033 130 S CA 1.615 59.773 58.200 -0.070 0.000 1.010 130 S CB -0.346 62.757 63.200 -0.161 0.000 0.891 130 S HN 0.485 nan 8.310 nan 0.000 0.442 131 H N 1.181 120.245 119.070 -0.011 0.000 2.319 131 H HA -0.011 4.544 4.556 -0.002 0.000 0.297 131 H C 2.060 177.408 175.328 0.034 0.000 1.097 131 H CA 2.074 58.117 56.048 -0.007 0.000 1.285 131 H CB -0.395 29.327 29.762 -0.067 0.000 1.368 131 H HN 0.370 nan 8.280 nan 0.000 0.495 132 I N 0.423 121.081 120.570 0.146 0.000 2.208 132 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 132 I C 1.628 177.918 176.117 0.289 0.000 1.097 132 I CA 1.445 62.827 61.300 0.136 0.000 1.363 132 I CB -0.176 37.929 38.000 0.174 0.000 1.051 132 I HN 0.292 nan 8.210 nan 0.000 0.413 133 D N 0.354 120.920 120.400 0.277 0.000 2.103 133 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 133 D C 2.299 178.737 176.300 0.230 0.000 0.978 133 D CA 1.002 55.190 54.000 0.312 0.000 0.829 133 D CB -0.207 40.727 40.800 0.225 0.000 0.981 133 D HN 0.343 nan 8.370 nan 0.000 0.464 134 Q N -0.539 119.345 119.800 0.140 0.000 2.061 134 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 134 Q C 2.023 178.108 176.000 0.141 0.000 0.984 134 Q CA 1.021 56.880 55.803 0.094 0.000 0.846 134 Q CB -0.279 28.480 28.738 0.034 0.000 0.902 134 Q HN 0.266 nan 8.270 nan 0.000 0.421 135 F N 0.354 120.310 119.950 0.009 0.000 2.095 135 F HA -0.225 4.300 4.527 -0.002 0.000 0.298 135 F C 1.751 177.575 175.800 0.039 0.000 1.104 135 F CA 1.461 59.453 58.000 -0.014 0.000 1.232 135 F CB -0.358 38.558 39.000 -0.141 0.000 0.987 135 F HN -0.012 nan 8.300 nan 0.000 0.475 136 F N -0.117 119.940 119.950 0.179 0.000 2.134 136 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 136 F C 2.433 178.218 175.800 -0.026 0.000 1.097 136 F CA 1.186 59.222 58.000 0.060 0.000 1.264 136 F CB -0.491 38.577 39.000 0.115 0.000 1.001 136 F HN -0.070 nan 8.300 nan 0.000 0.479 137 I N 0.682 121.357 120.570 0.175 0.000 2.069 137 I HA -0.386 3.783 4.170 -0.002 0.000 0.237 137 I C 2.600 178.691 176.117 -0.044 0.000 1.053 137 I CA 2.004 63.337 61.300 0.055 0.000 1.311 137 I CB -0.469 37.551 38.000 0.034 0.000 1.030 137 I HN 0.135 nan 8.210 nan 0.000 0.398 138 R N 0.384 120.793 120.500 -0.150 0.000 2.200 138 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 138 R C 0.658 176.686 176.300 -0.453 0.000 1.127 138 R CA 1.665 57.571 56.100 -0.324 0.000 0.989 138 R CB -0.752 29.274 30.300 -0.455 0.000 0.869 138 R HN 0.513 nan 8.270 nan 0.000 0.459 139 H N 0.458 119.423 119.070 -0.175 0.000 2.502 139 H HA 0.122 4.676 4.556 -0.002 0.000 0.268 139 H C 0.456 175.748 175.328 -0.061 0.000 1.177 139 H CA -0.399 55.532 56.048 -0.196 0.000 0.961 139 H CB 0.815 30.305 29.762 -0.453 0.000 1.737 139 H HN 0.439 nan 8.280 nan 0.000 0.569 140 Q N 0.243 120.078 119.800 0.059 0.000 2.432 140 Q HA -0.034 4.305 4.340 -0.002 0.000 0.205 140 Q C 1.617 177.642 176.000 0.042 0.000 0.945 140 Q CA 0.741 56.584 55.803 0.066 0.000 0.924 140 Q CB 0.350 29.106 28.738 0.030 0.000 1.016 140 Q HN 0.292 nan 8.270 nan 0.000 0.503 141 K N 0.881 121.302 120.400 0.036 0.000 2.334 141 K HA 0.075 4.394 4.320 -0.002 0.000 0.195 141 K C 1.429 178.053 176.600 0.039 0.000 1.045 141 K CA 0.201 56.502 56.287 0.024 0.000 1.004 141 K CB 0.440 32.946 32.500 0.010 0.000 0.837 141 K HN 0.074 nan 8.250 nan 0.000 0.510 142 K N 0.398 120.834 120.400 0.060 0.000 2.166 142 K HA 0.033 4.351 4.320 -0.002 0.000 0.201 142 K C 0.553 177.228 176.600 0.124 0.000 1.052 142 K CA -0.116 56.207 56.287 0.059 0.000 0.969 142 K CB 0.022 32.526 32.500 0.007 0.000 0.761 142 K HN 0.012 nan 8.250 nan 0.000 0.459 143 L N 1.774 123.085 121.223 0.147 0.000 2.485 143 L HA -0.020 4.319 4.340 -0.002 0.000 0.275 143 L C 0.423 177.375 176.870 0.137 0.000 1.207 143 L CA 0.598 55.588 54.840 0.250 0.000 0.855 143 L CB 0.687 42.903 42.059 0.261 0.000 1.114 143 L HN 0.032 nan 8.230 nan 0.000 0.485 144 E N 2.582 122.815 120.200 0.055 0.000 3.846 144 E HA 0.444 4.792 4.350 -0.002 0.000 0.262 144 E C -0.548 175.954 176.600 -0.164 0.000 0.786 144 E CA -0.317 55.958 56.400 -0.208 0.000 1.620 144 E CB 0.548 29.918 29.700 -0.549 0.000 1.928 144 E HN 0.542 nan 8.360 nan 0.000 0.410 145 R N 1.278 121.632 120.500 -0.244 0.000 2.357 145 R HA 0.142 4.481 4.340 -0.002 0.000 0.330 145 R C -0.516 175.862 176.300 0.130 0.000 1.102 145 R CA -0.345 55.706 56.100 -0.081 0.000 0.974 145 R CB -0.449 29.727 30.300 -0.206 0.000 1.002 145 R HN 0.221 nan 8.270 nan 0.000 0.463 146 L N 3.848 125.144 121.223 0.122 0.000 2.534 146 L HA -0.042 4.297 4.340 -0.002 0.000 0.271 146 L C 1.411 178.419 176.870 0.229 0.000 1.178 146 L CA 1.055 56.011 54.840 0.194 0.000 0.907 146 L CB 0.998 43.110 42.059 0.088 0.000 1.164 146 L HN 0.679 nan 8.230 nan 0.000 0.482 147 T N -0.425 114.299 114.554 0.284 0.000 3.038 147 T HA 0.367 4.716 4.350 -0.002 0.000 0.244 147 T C 0.534 175.344 174.700 0.183 0.000 1.016 147 T CA 0.496 62.733 62.100 0.229 0.000 1.098 147 T CB -0.004 68.993 68.868 0.215 0.000 0.954 147 T HN 0.763 nan 8.240 nan 0.000 0.469 148 S N 0.593 116.439 115.700 0.243 0.000 2.660 148 S HA 0.575 5.044 4.470 -0.002 0.000 0.264 148 S C -1.733 173.026 174.600 0.264 0.000 1.131 148 S CA -0.877 57.440 58.200 0.195 0.000 0.846 148 S CB 0.813 64.146 63.200 0.222 0.000 1.151 148 S HN 1.115 nan 8.310 nan 0.000 0.486 149 I N -1.379 119.301 120.570 0.182 0.000 2.569 149 I HA 0.914 5.083 4.170 -0.002 0.000 0.290 149 I C -0.823 175.398 176.117 0.173 0.000 1.088 149 I CA -1.102 60.324 61.300 0.210 0.000 1.047 149 I CB 1.470 39.569 38.000 0.166 0.000 1.237 149 I HN 1.046 nan 8.210 nan 0.000 0.421 150 A N 7.569 130.519 122.820 0.216 0.000 2.330 150 A HA 0.890 5.209 4.320 -0.002 0.000 0.327 150 A C -0.811 176.834 177.584 0.102 0.000 1.155 150 A CA -0.650 51.494 52.037 0.179 0.000 0.803 150 A CB 1.029 20.126 19.000 0.161 0.000 1.208 150 A HN 0.749 nan 8.150 nan 0.000 0.477 151 I N 1.829 122.444 120.570 0.075 0.000 2.498 151 I HA 0.475 4.644 4.170 -0.002 0.000 0.290 151 I C -0.223 175.915 176.117 0.034 0.000 1.032 151 I CA -0.462 60.857 61.300 0.032 0.000 1.073 151 I CB 2.728 40.735 38.000 0.012 0.000 1.251 151 I HN 0.702 nan 8.210 nan 0.000 0.426 152 T N 5.311 119.871 114.554 0.010 0.000 2.824 152 T HA 0.856 5.205 4.350 -0.002 0.000 0.282 152 T C -0.628 174.072 174.700 0.001 0.000 0.993 152 T CA -0.756 61.348 62.100 0.008 0.000 0.967 152 T CB 1.664 70.522 68.868 -0.017 0.000 0.960 152 T HN 0.617 nan 8.240 nan 0.000 0.441 153 L N -0.239 120.992 121.223 0.013 0.000 2.622 153 L HA 0.850 5.189 4.340 -0.002 0.000 0.258 153 L C -3.203 173.695 176.870 0.048 0.000 0.996 153 L CA -2.589 52.275 54.840 0.041 0.000 0.858 153 L CB 1.962 44.051 42.059 0.050 0.000 1.449 153 L HN 0.308 nan 8.230 nan 0.000 0.411 154 P HA 0.565 nan 4.420 nan 0.000 0.274 154 P C -0.003 177.428 177.300 0.218 0.000 1.246 154 P CA 0.459 63.656 63.100 0.162 0.000 0.795 154 P CB 1.473 33.359 31.700 0.309 0.000 1.006 155 G N 0.156 109.121 108.800 0.276 0.000 2.371 155 G HA2 -0.034 3.924 3.960 -0.002 0.000 0.663 155 G HA3 -0.034 3.924 3.960 -0.002 0.000 0.663 155 G C -1.263 173.777 174.900 0.232 0.000 1.311 155 G CA -0.871 44.350 45.100 0.201 0.000 0.985 155 G HN 0.458 nan 8.290 nan 0.000 0.566 156 I N 1.270 121.936 120.570 0.161 0.000 2.337 156 I HA 0.338 4.507 4.170 -0.002 0.000 0.291 156 I C 0.028 176.275 176.117 0.216 0.000 1.046 156 I CA -0.528 60.863 61.300 0.152 0.000 1.324 156 I CB 0.756 38.830 38.000 0.123 0.000 1.409 156 I HN 0.235 nan 8.210 nan 0.000 0.494 157 I N 5.679 126.375 120.570 0.210 0.000 2.406 157 I HA 0.187 4.356 4.170 -0.002 0.000 0.290 157 I C -0.023 176.213 176.117 0.198 0.000 0.999 157 I CA -0.474 60.937 61.300 0.185 0.000 1.124 157 I CB 1.643 39.744 38.000 0.167 0.000 1.289 157 I HN 0.523 nan 8.210 nan 0.000 0.441 158 D N 4.734 125.231 120.400 0.162 0.000 2.453 158 D HA 0.008 4.647 4.640 -0.002 0.000 0.223 158 D C 1.215 177.566 176.300 0.086 0.000 1.183 158 D CA 0.129 54.232 54.000 0.171 0.000 0.933 158 D CB 1.006 41.919 40.800 0.187 0.000 1.038 158 D HN 0.647 nan 8.370 nan 0.000 0.513 159 T N 2.275 116.888 114.554 0.098 0.000 2.833 159 T HA -0.200 4.148 4.350 -0.002 0.000 0.269 159 T C 1.351 176.097 174.700 0.077 0.000 1.054 159 T CA 1.333 63.488 62.100 0.091 0.000 1.135 159 T CB 0.027 68.960 68.868 0.108 0.000 0.869 159 T HN 0.511 nan 8.240 nan 0.000 0.466 160 E N -0.442 119.796 120.200 0.064 0.000 2.511 160 E HA 0.006 4.355 4.350 -0.002 0.000 0.196 160 E C 1.189 177.814 176.600 0.041 0.000 1.066 160 E CA 0.392 56.824 56.400 0.054 0.000 0.871 160 E CB 0.163 29.886 29.700 0.039 0.000 0.863 160 E HN 0.438 nan 8.360 nan 0.000 0.520 161 N N -0.791 117.929 118.700 0.033 0.000 2.168 161 N HA 0.064 4.803 4.740 -0.002 0.000 0.216 161 N C 0.329 175.834 175.510 -0.008 0.000 1.259 161 N CA 0.731 53.788 53.050 0.011 0.000 0.902 161 N CB 1.545 40.038 38.487 0.011 0.000 1.079 161 N HN 0.160 nan 8.380 nan 0.000 0.507 162 G N 2.058 110.857 108.800 -0.001 0.000 2.314 162 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.292 162 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.292 162 G C -0.294 174.573 174.900 -0.055 0.000 1.059 162 G CA 0.125 45.215 45.100 -0.015 0.000 0.982 162 G HN 0.310 nan 8.290 nan 0.000 0.505 163 I N -0.025 120.482 120.570 -0.106 0.000 2.410 163 I HA 0.313 4.482 4.170 -0.002 0.000 0.286 163 I C 0.480 176.426 176.117 -0.285 0.000 1.009 163 I CA -1.203 59.975 61.300 -0.203 0.000 1.111 163 I CB 2.053 39.883 38.000 -0.284 0.000 1.262 163 I HN -0.100 nan 8.210 nan 0.000 0.443 164 V N 6.492 126.302 119.914 -0.173 0.000 2.439 164 V HA 0.053 4.172 4.120 -0.002 0.000 0.271 164 V C 1.184 177.199 176.094 -0.132 0.000 1.040 164 V CA -0.038 62.202 62.300 -0.101 0.000 1.002 164 V CB 0.185 31.985 31.823 -0.039 0.000 1.000 164 V HN 0.702 nan 8.190 nan 0.000 0.477 165 H N 4.704 123.791 119.070 0.028 0.000 2.317 165 H HA 0.206 4.761 4.556 -0.002 0.000 0.304 165 H C 0.822 176.162 175.328 0.020 0.000 1.067 165 H CA 1.031 57.092 56.048 0.022 0.000 1.352 165 H CB 0.509 30.285 29.762 0.022 0.000 1.398 165 H HN 0.493 nan 8.280 nan 0.000 0.510 166 R N -0.595 119.999 120.500 0.157 0.000 2.774 166 R HA 0.552 4.891 4.340 -0.002 0.000 0.272 166 R C -1.101 175.242 176.300 0.073 0.000 1.000 166 R CA -0.570 55.582 56.100 0.087 0.000 0.906 166 R CB 2.917 33.256 30.300 0.065 0.000 1.227 166 R HN 0.025 nan 8.270 nan 0.000 0.468 167 M N 2.489 122.118 119.600 0.048 0.000 2.322 167 M HA 0.394 4.873 4.480 -0.002 0.000 0.285 167 M C -2.701 173.592 176.300 -0.010 0.000 1.119 167 M CA -1.820 53.516 55.300 0.059 0.000 0.953 167 M CB 2.783 35.450 32.600 0.112 0.000 1.701 167 M HN 0.396 nan 8.290 nan 0.000 0.479 168 P HA 0.274 nan 4.420 nan 0.000 0.272 168 P C -0.211 176.806 177.300 -0.472 0.000 1.223 168 P CA 0.462 63.228 63.100 -0.557 0.000 0.784 168 P CB 0.535 31.666 31.700 -0.948 0.000 0.923 169 F N -2.011 117.899 119.950 -0.066 0.000 2.528 169 F HA -0.279 4.247 4.527 -0.002 0.000 0.684 169 F C 0.368 175.977 175.800 -0.317 0.000 0.489 169 F CA 0.920 58.795 58.000 -0.208 0.000 0.863 169 F CB -1.931 36.925 39.000 -0.240 0.000 1.704 169 F HN 0.212 nan 8.300 nan 0.000 0.265 170 Y N 2.370 122.742 120.300 0.120 0.000 2.804 170 Y HA 0.336 4.885 4.550 -0.002 0.000 0.330 170 Y C 1.142 177.049 175.900 0.011 0.000 1.092 170 Y CA -0.259 57.876 58.100 0.058 0.000 1.315 170 Y CB 0.502 38.997 38.460 0.058 0.000 1.188 170 Y HN 0.180 nan 8.280 nan 0.000 0.512 171 E N 1.408 121.654 120.200 0.076 0.000 2.048 171 E HA -0.244 4.105 4.350 -0.002 0.000 0.202 171 E C -0.098 176.535 176.600 0.055 0.000 1.021 171 E CA 1.562 57.983 56.400 0.035 0.000 0.825 171 E CB 0.131 29.836 29.700 0.009 0.000 0.756 171 E HN 0.549 nan 8.360 nan 0.000 0.454 172 D N 0.994 121.436 120.400 0.070 0.000 2.600 172 D HA 0.008 4.647 4.640 -0.002 0.000 0.226 172 D C 0.675 177.012 176.300 0.061 0.000 1.119 172 D CA 0.112 54.147 54.000 0.057 0.000 1.051 172 D CB 0.810 41.641 40.800 0.051 0.000 1.106 172 D HN 0.119 nan 8.370 nan 0.000 0.491 173 V N -0.887 119.059 119.914 0.053 0.000 3.405 173 V HA 0.227 4.346 4.120 -0.002 0.000 0.211 173 V C 0.790 176.898 176.094 0.024 0.000 1.151 173 V CA -0.604 61.718 62.300 0.036 0.000 1.323 173 V CB -0.886 30.963 31.823 0.043 0.000 1.357 173 V HN 0.372 nan 8.190 nan 0.000 0.506 174 K N 1.500 121.920 120.400 0.034 0.000 5.778 174 K HA -0.224 4.095 4.320 -0.002 0.000 0.585 174 K C -0.321 176.295 176.600 0.026 0.000 1.547 174 K CA 0.835 57.146 56.287 0.039 0.000 1.421 174 K CB -0.831 31.689 32.500 0.034 0.000 1.834 174 K HN 0.757 nan 8.250 nan 0.000 0.313 175 E N 1.241 121.459 120.200 0.031 0.000 2.273 175 E HA -0.269 4.080 4.350 -0.002 0.000 0.177 175 E C -0.138 176.433 176.600 -0.048 0.000 1.511 175 E CA 1.708 58.097 56.400 -0.018 0.000 0.675 175 E CB -0.950 28.767 29.700 0.028 0.000 1.094 175 E HN 0.576 nan 8.360 nan 0.000 0.348 176 M N 3.040 122.596 119.600 -0.072 0.000 2.063 176 M HA 0.228 4.706 4.480 -0.002 0.000 0.348 176 M C -1.904 174.348 176.300 -0.080 0.000 1.180 176 M CA -1.944 53.318 55.300 -0.064 0.000 1.059 176 M CB 1.233 33.798 32.600 -0.058 0.000 1.544 176 M HN -0.221 nan 8.290 nan 0.000 0.447 177 P HA -0.027 nan 4.420 nan 0.000 0.261 177 P C -0.193 177.077 177.300 -0.049 0.000 1.650 177 P CA 0.059 63.124 63.100 -0.058 0.000 0.846 177 P CB -0.415 31.261 31.700 -0.040 0.000 1.758 178 L N 0.538 121.728 121.223 -0.055 0.000 2.388 178 L HA 0.226 4.565 4.340 -0.002 0.000 0.252 178 L C 0.657 177.505 176.870 -0.038 0.000 1.357 178 L CA 0.813 55.624 54.840 -0.048 0.000 1.214 178 L CB -1.309 40.714 42.059 -0.060 0.000 1.392 178 L HN 0.232 nan 8.230 nan 0.000 0.432 179 G N 1.994 110.774 108.800 -0.032 0.000 4.094 179 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.177 179 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.177 179 G C 0.893 175.776 174.900 -0.030 0.000 1.135 179 G CA 0.357 45.438 45.100 -0.032 0.000 0.922 179 G HN 0.437 nan 8.290 nan 0.000 0.533 180 E N 0.815 121.000 120.200 -0.025 0.000 2.060 180 E HA 0.198 4.547 4.350 -0.002 0.000 0.189 180 E C 2.567 179.165 176.600 -0.003 0.000 0.974 180 E CA 1.077 57.467 56.400 -0.017 0.000 0.808 180 E CB 0.003 29.692 29.700 -0.017 0.000 0.768 180 E HN 0.303 nan 8.360 nan 0.000 0.453 181 A N 1.222 124.040 122.820 -0.003 0.000 1.930 181 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 181 A C 2.060 179.667 177.584 0.039 0.000 1.175 181 A CA 0.903 52.946 52.037 0.010 0.000 0.627 181 A CB -0.418 18.577 19.000 -0.009 0.000 0.815 181 A HN 0.363 nan 8.150 nan 0.000 0.443 182 L N -0.353 120.886 121.223 0.027 0.000 2.313 182 L HA 0.074 4.413 4.340 -0.002 0.000 0.214 182 L C 1.928 178.850 176.870 0.087 0.000 1.119 182 L CA 1.893 56.773 54.840 0.068 0.000 0.809 182 L CB -0.461 41.620 42.059 0.036 0.000 0.933 182 L HN 0.553 nan 8.230 nan 0.000 0.449 183 E N -1.510 118.710 120.200 0.035 0.000 2.112 183 E HA -0.195 4.154 4.350 -0.002 0.000 0.190 183 E C 2.005 178.618 176.600 0.022 0.000 0.979 183 E CA 0.474 56.879 56.400 0.008 0.000 0.814 183 E CB 0.045 29.728 29.700 -0.028 0.000 0.762 183 E HN 0.478 nan 8.360 nan 0.000 0.460 184 Q N 0.016 119.839 119.800 0.038 0.000 2.049 184 Q HA -0.205 4.133 4.340 -0.002 0.000 0.198 184 Q C 1.778 177.811 176.000 0.054 0.000 0.971 184 Q CA 1.618 57.442 55.803 0.035 0.000 0.833 184 Q CB -0.226 28.534 28.738 0.036 0.000 0.896 184 Q HN 0.413 nan 8.270 nan 0.000 0.434 185 H N -0.073 118.997 119.070 -0.001 0.000 2.560 185 H HA -0.057 4.498 4.556 -0.002 0.000 0.283 185 H C 1.381 176.713 175.328 0.005 0.000 1.028 185 H CA 1.989 58.040 56.048 0.006 0.000 1.221 185 H CB 0.252 30.025 29.762 0.018 0.000 1.363 185 H HN 0.409 nan 8.280 nan 0.000 0.594 186 T N -6.391 108.134 114.554 -0.048 0.000 3.105 186 T HA 0.235 4.584 4.350 -0.002 0.000 0.257 186 T C 1.666 176.323 174.700 -0.071 0.000 0.949 186 T CA 0.429 62.469 62.100 -0.100 0.000 0.959 186 T CB -0.111 68.769 68.868 0.020 0.000 1.205 186 T HN 0.424 nan 8.240 nan 0.000 0.496 187 G N 1.428 110.209 108.800 -0.031 0.000 2.132 187 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.228 187 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.228 187 G C 0.074 174.962 174.900 -0.019 0.000 1.000 187 G CA 0.391 45.474 45.100 -0.029 0.000 0.693 187 G HN 1.715 nan 8.290 nan 0.000 0.515 188 V N -3.700 116.206 119.914 -0.013 0.000 3.001 188 V HA 0.951 5.069 4.120 -0.002 0.000 0.314 188 V C -2.474 173.585 176.094 -0.059 0.000 1.099 188 V CA -2.994 59.302 62.300 -0.006 0.000 0.989 188 V CB 2.112 33.959 31.823 0.040 0.000 1.040 188 V HN 0.022 nan 8.190 nan 0.000 0.434 189 P HA 0.364 nan 4.420 nan 0.000 0.271 189 P C -0.913 176.104 177.300 -0.471 0.000 1.218 189 P CA -0.084 62.818 63.100 -0.330 0.000 0.780 189 P CB 0.878 32.323 31.700 -0.424 0.000 0.901 190 V N 3.928 123.539 119.914 -0.506 0.000 2.378 190 V HA 0.311 4.430 4.120 -0.002 0.000 0.288 190 V C -0.779 175.052 176.094 -0.439 0.000 1.016 190 V CA -0.449 61.636 62.300 -0.358 0.000 0.840 190 V CB 0.529 32.270 31.823 -0.137 0.000 0.994 190 V HN 0.414 nan 8.190 nan 0.000 0.431 191 Y N 5.125 125.435 120.300 0.017 0.000 2.331 191 Y HA 0.668 5.217 4.550 -0.002 0.000 0.338 191 Y C 0.128 176.038 175.900 0.017 0.000 0.976 191 Y CA -0.673 57.432 58.100 0.009 0.000 1.137 191 Y CB 1.540 39.992 38.460 -0.012 0.000 1.172 191 Y HN 0.436 nan 8.280 nan 0.000 0.478 192 I N 3.838 124.500 120.570 0.154 0.000 2.418 192 I HA 0.339 4.508 4.170 -0.002 0.000 0.287 192 I C -0.717 175.471 176.117 0.118 0.000 1.008 192 I CA -0.580 60.783 61.300 0.105 0.000 1.104 192 I CB 1.922 39.958 38.000 0.060 0.000 1.264 192 I HN 0.596 nan 8.210 nan 0.000 0.438 193 Q N 3.821 123.692 119.800 0.118 0.000 2.451 193 Q HA 0.335 4.674 4.340 -0.002 0.000 0.281 193 Q C -0.832 175.265 176.000 0.161 0.000 1.099 193 Q CA -0.975 54.916 55.803 0.146 0.000 0.806 193 Q CB 2.458 31.279 28.738 0.140 0.000 1.419 193 Q HN 0.624 nan 8.270 nan 0.000 0.427 194 H N 1.865 121.002 119.070 0.111 0.000 3.038 194 H HA -0.091 4.464 4.556 -0.002 0.000 0.338 194 H C 0.642 176.047 175.328 0.129 0.000 1.041 194 H CA 1.155 57.273 56.048 0.117 0.000 1.394 194 H CB 0.725 30.559 29.762 0.120 0.000 1.357 194 H HN 0.727 nan 8.280 nan 0.000 0.600 195 D N 3.615 123.736 120.400 -0.464 0.000 2.103 195 D HA -0.206 4.433 4.640 -0.002 0.000 0.190 195 D C 2.139 178.407 176.300 -0.053 0.000 0.997 195 D CA 2.093 55.956 54.000 -0.228 0.000 0.833 195 D CB 0.124 40.813 40.800 -0.185 0.000 0.961 195 D HN 0.695 nan 8.370 nan 0.000 0.447 196 I N 0.322 120.810 120.570 -0.137 0.000 2.202 196 I HA -0.237 3.931 4.170 -0.002 0.000 0.242 196 I C 2.570 178.808 176.117 0.203 0.000 1.091 196 I CA 0.766 62.167 61.300 0.168 0.000 1.368 196 I CB -0.363 37.756 38.000 0.198 0.000 1.058 196 I HN -0.054 nan 8.210 nan 0.000 0.410 197 S N 1.173 117.026 115.700 0.256 0.000 2.359 197 S HA -0.227 4.242 4.470 -0.002 0.000 0.224 197 S C 2.294 176.993 174.600 0.164 0.000 1.035 197 S CA 1.515 59.822 58.200 0.180 0.000 1.018 197 S CB -0.536 62.791 63.200 0.211 0.000 0.876 197 S HN 0.554 nan 8.310 nan 0.000 0.448 198 A N 1.133 124.060 122.820 0.179 0.000 1.883 198 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 198 A C 1.862 179.593 177.584 0.245 0.000 1.186 198 A CA 1.652 53.791 52.037 0.169 0.000 0.624 198 A CB -1.060 18.015 19.000 0.125 0.000 0.822 198 A HN 0.689 nan 8.150 nan 0.000 0.444 199 W N 1.480 122.807 121.300 0.045 0.000 2.355 199 W HA -0.128 4.531 4.660 -0.002 0.000 0.309 199 W C 2.204 178.773 176.519 0.085 0.000 1.206 199 W CA 2.178 59.565 57.345 0.070 0.000 1.284 199 W CB -1.211 28.276 29.460 0.045 0.000 1.145 199 W HN 0.340 nan 8.180 nan 0.000 0.502 200 T N 1.283 115.939 114.554 0.170 0.000 2.665 200 T HA -0.277 4.071 4.350 -0.002 0.000 0.268 200 T C 1.965 176.695 174.700 0.050 0.000 1.035 200 T CA 2.442 64.529 62.100 -0.022 0.000 1.151 200 T CB -0.486 68.349 68.868 -0.056 0.000 0.862 200 T HN 0.145 nan 8.240 nan 0.000 0.438 201 M N 0.528 120.192 119.600 0.106 0.000 2.419 201 M HA 0.170 4.649 4.480 -0.002 0.000 0.264 201 M C 2.728 179.136 176.300 0.180 0.000 1.082 201 M CA 0.693 56.054 55.300 0.101 0.000 1.119 201 M CB -0.304 32.350 32.600 0.089 0.000 1.398 201 M HN 0.270 nan 8.290 nan 0.000 0.453 202 A N 0.363 123.355 122.820 0.287 0.000 1.969 202 A HA -0.097 4.221 4.320 -0.002 0.000 0.218 202 A C 2.060 179.979 177.584 0.558 0.000 1.169 202 A CA 1.216 53.514 52.037 0.435 0.000 0.635 202 A CB -0.284 18.963 19.000 0.412 0.000 0.810 202 A HN 0.339 nan 8.150 nan 0.000 0.445 203 E N -0.109 120.340 120.200 0.415 0.000 2.112 203 E HA -0.033 4.316 4.350 -0.002 0.000 0.190 203 E C 2.263 178.934 176.600 0.118 0.000 0.979 203 E CA 1.054 57.602 56.400 0.247 0.000 0.814 203 E CB -0.432 29.285 29.700 0.029 0.000 0.762 203 E HN 0.554 nan 8.360 nan 0.000 0.460 204 A N 0.546 123.412 122.820 0.077 0.000 2.067 204 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 204 A C 2.151 179.721 177.584 -0.023 0.000 1.158 204 A CA 0.934 52.974 52.037 0.004 0.000 0.661 204 A CB -0.253 18.738 19.000 -0.014 0.000 0.801 204 A HN 0.136 nan 8.150 nan 0.000 0.452 205 L N -3.028 118.184 121.223 -0.018 0.000 2.388 205 L HA 0.274 4.613 4.340 -0.002 0.000 0.209 205 L C -0.268 176.371 176.870 -0.385 0.000 1.061 205 L CA 0.242 54.916 54.840 -0.278 0.000 0.834 205 L CB 0.250 42.026 42.059 -0.472 0.000 1.029 205 L HN 0.290 nan 8.230 nan 0.000 0.473 206 F N 0.565 120.622 119.950 0.179 0.000 2.443 206 F HA 0.654 5.180 4.527 -0.002 0.000 0.369 206 F C 0.668 176.592 175.800 0.206 0.000 1.090 206 F CA -0.693 57.456 58.000 0.249 0.000 1.129 206 F CB 0.846 40.069 39.000 0.373 0.000 1.367 206 F HN 0.038 nan 8.300 nan 0.000 0.465 207 G N 0.737 109.629 108.800 0.153 0.000 2.434 207 G HA2 0.316 4.275 3.960 -0.002 0.000 0.671 207 G HA3 0.316 4.275 3.960 -0.002 0.000 0.671 207 G C 0.592 175.418 174.900 -0.123 0.000 1.280 207 G CA -0.344 44.703 45.100 -0.087 0.000 0.975 207 G HN 1.118 nan 8.290 nan 0.000 0.510 208 A N -0.685 122.021 122.820 -0.191 0.000 1.534 208 A HA -0.287 4.032 4.320 -0.002 0.000 0.355 208 A C 2.445 179.963 177.584 -0.110 0.000 4.590 208 A CA 4.502 56.449 52.037 -0.150 0.000 1.005 208 A CB -1.702 17.184 19.000 -0.188 0.000 0.635 208 A HN 2.689 nan 8.150 nan 0.000 0.506 209 S N -0.219 115.417 115.700 -0.108 0.000 2.596 209 S HA 0.498 4.967 4.470 -0.002 0.000 0.248 209 S C 0.205 174.764 174.600 -0.068 0.000 1.162 209 S CA -0.263 57.883 58.200 -0.092 0.000 1.185 209 S CB -0.108 63.027 63.200 -0.109 0.000 0.833 209 S HN 0.529 nan 8.310 nan 0.000 0.472 210 R N 0.674 121.140 120.500 -0.057 0.000 2.390 210 R HA 0.475 4.814 4.340 -0.002 0.000 0.291 210 R C 1.092 177.362 176.300 -0.050 0.000 1.070 210 R CA 0.750 56.820 56.100 -0.050 0.000 1.014 210 R CB 0.546 30.823 30.300 -0.039 0.000 1.007 210 R HN 0.662 nan 8.270 nan 0.000 0.466 211 G N 1.114 109.881 108.800 -0.054 0.000 2.137 211 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.237 211 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.237 211 G C -0.366 174.502 174.900 -0.053 0.000 1.002 211 G CA 0.037 45.107 45.100 -0.050 0.000 0.702 211 G HN 0.804 nan 8.290 nan 0.000 0.515 212 A N -0.779 122.004 122.820 -0.062 0.000 2.371 212 A HA 0.855 5.174 4.320 -0.002 0.000 0.311 212 A C 0.822 178.359 177.584 -0.078 0.000 1.068 212 A CA -0.199 51.798 52.037 -0.066 0.000 0.744 212 A CB 1.027 19.985 19.000 -0.070 0.000 1.239 212 A HN 0.224 nan 8.150 nan 0.000 0.435 213 R N 0.559 121.012 120.500 -0.079 0.000 2.140 213 R HA 0.057 4.396 4.340 -0.002 0.000 0.213 213 R C -0.660 175.579 176.300 -0.102 0.000 1.059 213 R CA 0.789 56.831 56.100 -0.096 0.000 1.000 213 R CB 0.257 30.504 30.300 -0.089 0.000 0.910 213 R HN 0.751 nan 8.270 nan 0.000 0.455 214 D N 0.768 121.115 120.400 -0.089 0.000 2.308 214 D HA 0.324 4.963 4.640 -0.002 0.000 0.242 214 D C -0.954 175.281 176.300 -0.107 0.000 1.059 214 D CA -0.216 53.726 54.000 -0.097 0.000 0.830 214 D CB 2.782 43.545 40.800 -0.062 0.000 1.161 214 D HN -0.220 nan 8.370 nan 0.000 0.494 215 V N 2.777 122.604 119.914 -0.144 0.000 2.777 215 V HA 0.384 4.503 4.120 -0.002 0.000 0.306 215 V C -0.292 175.691 176.094 -0.184 0.000 1.112 215 V CA -0.779 61.433 62.300 -0.146 0.000 0.917 215 V CB 2.458 34.197 31.823 -0.139 0.000 1.018 215 V HN 0.436 nan 8.190 nan 0.000 0.426 216 I N 3.713 124.188 120.570 -0.157 0.000 2.378 216 I HA 0.565 4.734 4.170 -0.002 0.000 0.291 216 I C -0.359 175.653 176.117 -0.175 0.000 0.992 216 I CA -0.394 60.811 61.300 -0.158 0.000 1.154 216 I CB 1.801 39.749 38.000 -0.087 0.000 1.315 216 I HN 0.676 nan 8.210 nan 0.000 0.448 217 Q N 6.085 125.767 119.800 -0.196 0.000 2.320 217 Q HA 0.461 4.800 4.340 -0.002 0.000 0.268 217 Q C -1.792 174.078 176.000 -0.216 0.000 1.023 217 Q CA -0.520 55.131 55.803 -0.253 0.000 0.744 217 Q CB 2.269 30.802 28.738 -0.342 0.000 1.246 217 Q HN 0.532 nan 8.270 nan 0.000 0.462 218 V N 3.857 123.659 119.914 -0.186 0.000 2.567 218 V HA 0.423 4.542 4.120 -0.002 0.000 0.289 218 V C -0.267 175.748 176.094 -0.133 0.000 1.049 218 V CA -0.461 61.769 62.300 -0.118 0.000 0.969 218 V CB 1.739 33.519 31.823 -0.072 0.000 0.995 218 V HN 0.591 nan 8.190 nan 0.000 0.471 219 V N 6.208 126.083 119.914 -0.064 0.000 2.487 219 V HA 0.515 4.633 4.120 -0.002 0.000 0.298 219 V C -0.398 175.728 176.094 0.053 0.000 1.028 219 V CA -0.340 61.955 62.300 -0.008 0.000 0.860 219 V CB 1.751 33.613 31.823 0.064 0.000 0.991 219 V HN 0.684 nan 8.190 nan 0.000 0.427 220 I N 4.336 124.949 120.570 0.071 0.000 2.495 220 I HA 0.537 4.706 4.170 -0.002 0.000 0.277 220 I C -0.262 175.887 176.117 0.054 0.000 1.045 220 I CA 0.037 61.376 61.300 0.064 0.000 1.135 220 I CB 1.370 39.404 38.000 0.058 0.000 1.241 220 I HN 0.564 nan 8.210 nan 0.000 0.469 221 D N 1.229 121.657 120.400 0.046 0.000 4.137 221 D HA 0.214 4.853 4.640 -0.002 0.000 0.235 221 D C 1.246 177.505 176.300 -0.067 0.000 1.592 221 D CA -0.116 53.844 54.000 -0.065 0.000 1.092 221 D CB 0.650 41.415 40.800 -0.060 0.000 1.405 221 D HN 0.317 nan 8.370 nan 0.000 0.611 222 H N -0.027 119.147 119.070 0.174 0.000 2.521 222 H HA 0.164 4.719 4.556 -0.002 0.000 0.286 222 H C -0.065 175.428 175.328 0.275 0.000 1.034 222 H CA 0.881 57.070 56.048 0.236 0.000 1.278 222 H CB 0.031 29.968 29.762 0.291 0.000 1.386 222 H HN 0.054 nan 8.280 nan 0.000 0.567 223 N N 0.084 118.970 118.700 0.311 0.000 2.369 223 N HA 0.161 4.900 4.740 -0.002 0.000 0.287 223 N C -0.919 174.685 175.510 0.156 0.000 1.067 223 N CA -0.332 52.865 53.050 0.244 0.000 0.888 223 N CB 3.375 42.026 38.487 0.273 0.000 1.616 223 N HN -0.213 nan 8.380 nan 0.000 0.482 224 V N 0.544 120.509 119.914 0.085 0.000 2.617 224 V HA 0.936 5.054 4.120 -0.002 0.000 0.298 224 V C 0.849 176.953 176.094 0.016 0.000 1.048 224 V CA -0.262 62.062 62.300 0.040 0.000 0.964 224 V CB 1.326 33.149 31.823 0.001 0.000 1.004 224 V HN 0.876 nan 8.190 nan 0.000 0.466 225 G N 1.783 110.602 108.800 0.031 0.000 2.368 225 G HA2 0.775 4.733 3.960 -0.002 0.000 0.293 225 G HA3 0.775 4.733 3.960 -0.002 0.000 0.293 225 G C -1.494 173.421 174.900 0.026 0.000 1.467 225 G CA 0.057 45.178 45.100 0.034 0.000 0.804 225 G HN 1.207 nan 8.290 nan 0.000 0.535 226 A N -1.260 121.567 122.820 0.013 0.000 2.606 226 A HA 0.986 5.305 4.320 -0.002 0.000 0.293 226 A C -0.119 177.442 177.584 -0.039 0.000 1.082 226 A CA 0.044 52.063 52.037 -0.030 0.000 0.685 226 A CB 1.730 20.703 19.000 -0.045 0.000 1.284 226 A HN 2.189 nan 8.150 nan 0.000 0.408 227 G N -0.475 108.273 108.800 -0.086 0.000 2.448 227 G HA2 0.756 4.715 3.960 -0.002 0.000 0.324 227 G HA3 0.756 4.715 3.960 -0.002 0.000 0.324 227 G C -0.638 174.155 174.900 -0.179 0.000 1.203 227 G CA -0.043 44.993 45.100 -0.106 0.000 0.954 227 G HN 1.969 nan 8.290 nan 0.000 0.480 228 V N -0.729 119.042 119.914 -0.239 0.000 2.876 228 V HA 0.802 4.921 4.120 -0.002 0.000 0.312 228 V C -0.642 175.251 176.094 -0.335 0.000 1.085 228 V CA -1.199 60.888 62.300 -0.355 0.000 0.945 228 V CB 1.792 33.234 31.823 -0.634 0.000 1.017 228 V HN 0.655 nan 8.190 nan 0.000 0.428 229 I N 2.747 123.132 120.570 -0.307 0.000 2.436 229 I HA 0.655 4.823 4.170 -0.002 0.000 0.289 229 I C -0.310 175.676 176.117 -0.217 0.000 1.010 229 I CA -0.275 60.895 61.300 -0.218 0.000 1.098 229 I CB 2.399 40.308 38.000 -0.152 0.000 1.266 229 I HN 0.836 nan 8.210 nan 0.000 0.434 230 T N 1.497 115.956 114.554 -0.159 0.000 2.841 230 T HA 0.327 4.676 4.350 -0.002 0.000 0.283 230 T C 0.158 174.818 174.700 -0.066 0.000 1.000 230 T CA -0.468 61.580 62.100 -0.087 0.000 0.977 230 T CB 2.124 70.987 68.868 -0.010 0.000 0.979 230 T HN 0.850 nan 8.240 nan 0.000 0.446 231 D N 1.509 121.868 120.400 -0.068 0.000 2.845 231 D HA -0.229 4.410 4.640 -0.002 0.000 0.167 231 D C 1.133 177.305 176.300 -0.214 0.000 1.672 231 D CA 2.977 56.919 54.000 -0.095 0.000 1.924 231 D CB -1.180 39.599 40.800 -0.035 0.000 1.372 231 D HN 1.281 nan 8.370 nan 0.000 0.423 232 G N -1.971 106.650 108.800 -0.300 0.000 3.268 232 G HA2 0.000 3.959 3.960 -0.002 0.000 0.220 232 G HA3 0.000 3.959 3.960 -0.002 0.000 0.220 232 G C -0.498 174.088 174.900 -0.524 0.000 0.942 232 G CA -0.062 44.799 45.100 -0.399 0.000 0.918 232 G HN 0.445 nan 8.290 nan 0.000 0.658 233 H N -0.330 118.725 119.070 -0.025 0.000 2.637 233 H HA 0.542 5.097 4.556 -0.002 0.000 0.363 233 H C -0.274 175.019 175.328 -0.057 0.000 1.131 233 H CA -0.914 55.127 56.048 -0.011 0.000 1.183 233 H CB 2.215 31.990 29.762 0.022 0.000 1.637 233 H HN 0.221 nan 8.280 nan 0.000 0.531 234 L N 2.696 123.961 121.223 0.069 0.000 2.453 234 L HA 0.088 4.427 4.340 -0.002 0.000 0.272 234 L C -0.400 176.336 176.870 -0.224 0.000 1.182 234 L CA -0.278 54.496 54.840 -0.109 0.000 0.858 234 L CB 0.191 42.176 42.059 -0.122 0.000 1.120 234 L HN 0.444 nan 8.230 nan 0.000 0.474 235 L N 5.251 126.307 121.223 -0.280 0.000 2.319 235 L HA 0.375 4.714 4.340 -0.002 0.000 0.280 235 L C -0.573 176.096 176.870 -0.336 0.000 1.099 235 L CA 0.400 55.105 54.840 -0.224 0.000 0.828 235 L CB 0.477 42.415 42.059 -0.202 0.000 1.150 235 L HN 0.730 nan 8.230 nan 0.000 0.442 236 H N 2.976 122.047 119.070 0.001 0.000 2.754 236 H HA 0.932 5.487 4.556 -0.002 0.000 0.352 236 H C -0.573 174.761 175.328 0.010 0.000 1.213 236 H CA -0.294 55.755 56.048 0.002 0.000 1.244 236 H CB 1.678 31.441 29.762 0.002 0.000 1.843 236 H HN 0.781 nan 8.280 nan 0.000 0.587 237 A N -0.251 122.655 122.820 0.144 0.000 2.524 237 A HA 0.645 4.964 4.320 -0.002 0.000 0.286 237 A C 1.170 178.787 177.584 0.056 0.000 1.203 237 A CA -0.288 51.798 52.037 0.081 0.000 0.736 237 A CB 0.385 19.420 19.000 0.059 0.000 1.322 237 A HN 0.937 nan 8.150 nan 0.000 0.424 238 G N 0.332 109.153 108.800 0.036 0.000 2.767 238 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.360 238 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.360 238 G C 1.765 176.671 174.900 0.010 0.000 1.050 238 G CA 2.908 48.019 45.100 0.018 0.000 0.914 238 G HN 1.945 nan 8.290 nan 0.000 0.805 239 S N -1.778 113.924 115.700 0.003 0.000 2.400 239 S HA 0.211 4.680 4.470 -0.002 0.000 0.170 239 S C 2.381 176.976 174.600 -0.007 0.000 0.917 239 S CA 1.870 60.064 58.200 -0.010 0.000 1.028 239 S CB 0.027 63.215 63.200 -0.020 0.000 0.810 239 S HN 1.111 nan 8.310 nan 0.000 0.504 240 S N 0.038 115.740 115.700 0.003 0.000 2.527 240 S HA 0.220 4.689 4.470 -0.002 0.000 0.227 240 S C 0.704 175.346 174.600 0.071 0.000 1.059 240 S CA 1.009 59.227 58.200 0.031 0.000 0.919 240 S CB -0.459 62.758 63.200 0.028 0.000 0.805 240 S HN 0.700 nan 8.310 nan 0.000 0.500 241 S N 2.445 118.162 115.700 0.028 0.000 3.290 241 S HA -0.168 4.301 4.470 -0.002 0.000 0.236 241 S C 0.369 174.984 174.600 0.026 0.000 0.622 241 S CA 0.483 58.695 58.200 0.021 0.000 1.360 241 S CB -2.207 61.007 63.200 0.022 0.000 0.818 241 S HN 0.551 nan 8.310 nan 0.000 0.366 242 L N 0.374 121.595 121.223 -0.004 0.000 2.535 242 L HA 0.207 4.546 4.340 -0.002 0.000 0.301 242 L C 0.821 177.683 176.870 -0.013 0.000 1.275 242 L CA -0.711 54.108 54.840 -0.034 0.000 0.843 242 L CB -0.031 41.931 42.059 -0.162 0.000 1.094 242 L HN 0.049 nan 8.230 nan 0.000 0.532 243 V N 1.086 120.990 119.914 -0.016 0.000 2.617 243 V HA -0.044 4.074 4.120 -0.002 0.000 0.304 243 V C 0.768 176.875 176.094 0.022 0.000 1.040 243 V CA 0.526 62.829 62.300 0.006 0.000 1.149 243 V CB 0.538 32.353 31.823 -0.013 0.000 0.914 243 V HN 0.870 nan 8.190 nan 0.000 0.487 244 E N 3.534 123.757 120.200 0.039 0.000 3.388 244 E HA 0.269 4.617 4.350 -0.002 0.000 0.214 244 E C 1.094 177.709 176.600 0.025 0.000 1.040 244 E CA -0.184 56.248 56.400 0.054 0.000 1.327 244 E CB 0.093 29.859 29.700 0.111 0.000 1.243 244 E HN 0.759 nan 8.360 nan 0.000 0.444 245 I N -2.923 117.653 120.570 0.010 0.000 3.164 245 I HA 0.083 4.252 4.170 -0.002 0.000 0.278 245 I C 1.537 177.621 176.117 -0.056 0.000 1.320 245 I CA 0.863 62.162 61.300 -0.002 0.000 1.422 245 I CB 0.063 38.069 38.000 0.012 0.000 1.066 245 I HN 0.221 nan 8.210 nan 0.000 0.503 246 G N 0.697 109.421 108.800 -0.127 0.000 2.443 246 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.219 246 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.219 246 G C 0.832 175.456 174.900 -0.461 0.000 1.131 246 G CA 0.297 45.222 45.100 -0.292 0.000 0.775 246 G HN 0.603 nan 8.290 nan 0.000 0.547 247 H N 0.708 119.758 119.070 -0.034 0.000 2.375 247 H HA 0.325 4.880 4.556 -0.002 0.000 0.230 247 H C -0.485 174.804 175.328 -0.065 0.000 1.511 247 H CA -0.082 55.921 56.048 -0.075 0.000 1.215 247 H CB -0.029 29.677 29.762 -0.094 0.000 1.580 247 H HN -0.037 nan 8.280 nan 0.000 0.537 248 T N 1.355 115.912 114.554 0.005 0.000 2.977 248 T HA 0.049 4.398 4.350 -0.002 0.000 0.346 248 T C 0.589 175.275 174.700 -0.024 0.000 1.140 248 T CA -0.604 61.493 62.100 -0.004 0.000 1.040 248 T CB 1.316 70.184 68.868 0.001 0.000 1.046 248 T HN 0.437 nan 8.240 nan 0.000 0.494 249 Q N 3.272 123.045 119.800 -0.045 0.000 2.477 249 Q HA -0.021 4.318 4.340 -0.002 0.000 0.276 249 Q C 1.319 177.297 176.000 -0.037 0.000 1.317 249 Q CA -0.097 55.666 55.803 -0.068 0.000 0.963 249 Q CB -0.010 28.655 28.738 -0.121 0.000 1.451 249 Q HN 0.748 nan 8.270 nan 0.000 0.492 250 V N -0.021 119.875 119.914 -0.030 0.000 3.129 250 V HA 0.069 4.187 4.120 -0.002 0.000 0.259 250 V C 0.463 176.584 176.094 0.046 0.000 1.116 250 V CA 0.849 63.166 62.300 0.029 0.000 1.127 250 V CB 0.120 31.976 31.823 0.055 0.000 0.742 250 V HN 0.532 nan 8.190 nan 0.000 0.474 251 D N 1.497 121.893 120.400 -0.006 0.000 2.440 251 D HA 0.352 4.991 4.640 -0.002 0.000 0.252 251 D C -1.908 174.411 176.300 0.032 0.000 1.180 251 D CA -2.430 51.604 54.000 0.057 0.000 0.894 251 D CB 2.038 42.868 40.800 0.051 0.000 1.111 251 D HN 0.081 nan 8.370 nan 0.000 0.544 252 P HA -0.125 nan 4.420 nan 0.000 0.238 252 P C -0.211 176.696 177.300 -0.655 0.000 1.175 252 P CA 1.015 63.915 63.100 -0.333 0.000 0.757 252 P CB 0.028 31.460 31.700 -0.445 0.000 0.839 253 Y N -1.368 119.033 120.300 0.167 0.000 3.280 253 Y HA 0.329 4.878 4.550 -0.002 0.000 0.195 253 Y C 2.023 177.986 175.900 0.104 0.000 0.916 253 Y CA 0.529 58.671 58.100 0.070 0.000 1.655 253 Y CB -0.840 37.613 38.460 -0.012 0.000 1.472 253 Y HN 0.006 nan 8.280 nan 0.000 0.384 254 G N 2.240 111.180 108.800 0.233 0.000 2.546 254 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.346 254 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.346 254 G C -0.017 174.949 174.900 0.109 0.000 1.334 254 G CA 0.538 45.717 45.100 0.131 0.000 0.925 254 G HN 0.322 nan 8.290 nan 0.000 0.537 255 K N -0.562 119.887 120.400 0.082 0.000 2.627 255 K HA 0.590 4.909 4.320 -0.002 0.000 0.269 255 K C 0.493 177.148 176.600 0.091 0.000 1.029 255 K CA -0.764 55.566 56.287 0.072 0.000 1.026 255 K CB 0.474 33.008 32.500 0.057 0.000 1.350 255 K HN 0.470 nan 8.250 nan 0.000 0.506 256 R N 0.107 120.651 120.500 0.073 0.000 2.368 256 R HA 0.233 4.572 4.340 -0.002 0.000 0.302 256 R C -1.208 175.113 176.300 0.036 0.000 1.002 256 R CA -0.293 55.849 56.100 0.071 0.000 0.929 256 R CB 0.937 31.273 30.300 0.060 0.000 1.073 256 R HN 0.636 nan 8.270 nan 0.000 0.464 257 C N 5.444 124.734 119.300 -0.016 0.000 2.366 257 C HA 0.358 4.817 4.460 -0.002 0.000 0.345 257 C C 1.130 176.045 174.990 -0.126 0.000 1.209 257 C CA -0.823 58.124 59.018 -0.118 0.000 2.050 257 C CB 0.175 27.794 27.740 -0.202 0.000 2.359 257 C HN 0.973 nan 8.230 nan 0.000 0.527 258 Y N 2.797 123.105 120.300 0.015 0.000 2.688 258 Y HA 0.098 4.646 4.550 -0.002 0.000 0.311 258 Y C 1.595 177.454 175.900 -0.069 0.000 1.185 258 Y CA 0.656 58.748 58.100 -0.013 0.000 1.336 258 Y CB -1.583 36.877 38.460 0.000 0.000 1.015 258 Y HN 0.718 nan 8.280 nan 0.000 0.522 259 C N -2.296 116.805 119.300 -0.332 0.000 2.520 259 C HA 0.855 5.314 4.460 -0.002 0.000 0.291 259 C C 2.071 176.948 174.990 -0.189 0.000 1.364 259 C CA 0.725 59.544 59.018 -0.331 0.000 1.781 259 C CB 0.378 27.644 27.740 -0.791 0.000 2.171 259 C HN 0.675 nan 8.230 nan 0.000 0.516 260 G N 0.602 109.296 108.800 -0.176 0.000 4.373 260 G HA2 0.014 3.972 3.960 -0.002 0.000 0.195 260 G HA3 0.014 3.972 3.960 -0.002 0.000 0.195 260 G C 0.102 174.943 174.900 -0.099 0.000 1.377 260 G CA 0.074 45.112 45.100 -0.104 0.000 0.858 260 G HN 0.354 nan 8.290 nan 0.000 0.307 261 N N 1.255 119.855 118.700 -0.167 0.000 2.255 261 N HA 0.419 5.158 4.740 -0.002 0.000 0.260 261 N C -0.124 175.280 175.510 -0.177 0.000 1.288 261 N CA 1.131 54.032 53.050 -0.248 0.000 0.894 261 N CB -0.040 38.251 38.487 -0.325 0.000 1.033 261 N HN 0.771 nan 8.380 nan 0.000 0.477 262 H N -4.723 114.308 119.070 -0.065 0.000 2.954 262 H HA 0.492 5.047 4.556 -0.002 0.000 0.361 262 H C 0.253 175.551 175.328 -0.050 0.000 1.122 262 H CA -0.496 55.524 56.048 -0.047 0.000 1.217 262 H CB 0.958 30.702 29.762 -0.030 0.000 1.776 262 H HN 0.695 nan 8.280 nan 0.000 0.533 263 G N 0.723 109.576 108.800 0.088 0.000 2.149 263 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.235 263 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.235 263 G C 0.099 174.978 174.900 -0.036 0.000 1.018 263 G CA -0.193 44.932 45.100 0.043 0.000 0.728 263 G HN 0.855 nan 8.290 nan 0.000 0.508 264 C N 0.143 119.418 119.300 -0.041 0.000 2.676 264 C HA 0.319 4.778 4.460 -0.002 0.000 0.416 264 C C 2.451 177.402 174.990 -0.066 0.000 1.299 264 C CA 0.135 59.130 59.018 -0.037 0.000 2.048 264 C CB 0.255 28.024 27.740 0.047 0.000 2.713 264 C HN 0.603 nan 8.230 nan 0.000 0.624 265 L N 1.534 122.709 121.223 -0.080 0.000 2.030 265 L HA -0.195 4.144 4.340 -0.002 0.000 0.222 265 L C 1.875 178.696 176.870 -0.082 0.000 1.082 265 L CA 1.704 56.488 54.840 -0.093 0.000 0.785 265 L CB -0.308 41.711 42.059 -0.067 0.000 0.895 265 L HN 0.792 nan 8.230 nan 0.000 0.439 266 E N -0.727 119.417 120.200 -0.093 0.000 2.222 266 E HA -0.058 4.291 4.350 -0.002 0.000 0.312 266 E C 0.243 176.836 176.600 -0.010 0.000 1.263 266 E CA 0.245 56.614 56.400 -0.052 0.000 1.356 266 E CB 0.024 29.665 29.700 -0.097 0.000 1.180 266 E HN 0.266 nan 8.360 nan 0.000 0.494 267 T N 1.240 115.788 114.554 -0.010 0.000 3.339 267 T HA 0.181 4.530 4.350 -0.002 0.000 0.280 267 T C 0.902 175.602 174.700 0.001 0.000 0.857 267 T CA -0.129 61.977 62.100 0.010 0.000 0.838 267 T CB 0.241 69.109 68.868 -0.001 0.000 1.241 267 T HN 0.340 nan 8.240 nan 0.000 0.713 268 I N -0.069 120.483 120.570 -0.029 0.000 4.033 268 I HA 0.421 4.590 4.170 -0.002 0.000 0.296 268 I C 2.346 178.466 176.117 0.005 0.000 1.210 268 I CA 0.492 61.772 61.300 -0.034 0.000 1.341 268 I CB 0.063 37.974 38.000 -0.148 0.000 1.369 268 I HN 0.122 nan 8.210 nan 0.000 0.453 269 A N 0.963 123.784 122.820 0.001 0.000 2.132 269 A HA 0.088 4.407 4.320 -0.002 0.000 0.213 269 A C 1.299 178.907 177.584 0.041 0.000 1.154 269 A CA 0.380 52.436 52.037 0.033 0.000 0.753 269 A CB -0.461 18.559 19.000 0.033 0.000 0.826 269 A HN 0.444 nan 8.150 nan 0.000 0.469 270 S N -0.122 115.606 115.700 0.046 0.000 2.537 270 S HA 0.230 4.699 4.470 -0.002 0.000 0.286 270 S C 1.102 175.740 174.600 0.064 0.000 1.299 270 S CA -0.091 58.151 58.200 0.070 0.000 1.067 270 S CB 1.134 64.399 63.200 0.109 0.000 0.864 270 S HN 0.203 nan 8.310 nan 0.000 0.494 271 V N 2.477 122.414 119.914 0.037 0.000 2.370 271 V HA -0.247 3.872 4.120 -0.002 0.000 0.252 271 V C 1.980 178.113 176.094 0.066 0.000 1.068 271 V CA 2.489 64.799 62.300 0.016 0.000 1.061 271 V CB -0.887 30.884 31.823 -0.087 0.000 0.656 271 V HN 0.860 nan 8.190 nan 0.000 0.455 272 D N -0.691 119.785 120.400 0.126 0.000 2.144 272 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 272 D C 2.417 178.779 176.300 0.102 0.000 0.978 272 D CA 1.496 55.585 54.000 0.150 0.000 0.833 272 D CB -0.255 40.669 40.800 0.207 0.000 0.961 272 D HN 0.395 nan 8.370 nan 0.000 0.470 273 S N 0.186 115.941 115.700 0.090 0.000 2.335 273 S HA -0.033 4.436 4.470 -0.002 0.000 0.217 273 S C 2.162 176.794 174.600 0.053 0.000 1.032 273 S CA 0.335 58.576 58.200 0.068 0.000 0.985 273 S CB -0.224 63.011 63.200 0.059 0.000 0.896 273 S HN 0.226 nan 8.310 nan 0.000 0.445 274 I N 1.571 122.171 120.570 0.050 0.000 2.290 274 I HA -0.242 3.926 4.170 -0.002 0.000 0.253 274 I C 1.875 178.012 176.117 0.034 0.000 1.112 274 I CA 1.212 62.536 61.300 0.040 0.000 1.377 274 I CB -0.363 37.660 38.000 0.038 0.000 1.060 274 I HN 0.246 nan 8.210 nan 0.000 0.428 275 L N -0.339 120.910 121.223 0.043 0.000 2.270 275 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 275 L C 2.287 179.178 176.870 0.035 0.000 1.104 275 L CA 0.791 55.655 54.840 0.040 0.000 0.804 275 L CB -0.313 41.781 42.059 0.058 0.000 0.937 275 L HN 0.223 nan 8.230 nan 0.000 0.450 276 E N -0.124 120.100 120.200 0.041 0.000 2.216 276 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 276 E C 1.961 178.575 176.600 0.024 0.000 0.988 276 E CA 0.568 56.989 56.400 0.036 0.000 0.834 276 E CB 0.180 29.907 29.700 0.044 0.000 0.772 276 E HN 0.233 nan 8.360 nan 0.000 0.479 277 L N 0.770 122.007 121.223 0.023 0.000 2.095 277 L HA 0.028 4.367 4.340 -0.002 0.000 0.204 277 L C 2.179 179.049 176.870 0.001 0.000 1.080 277 L CA 1.552 56.401 54.840 0.016 0.000 0.759 277 L CB -0.452 41.621 42.059 0.024 0.000 0.914 277 L HN -0.017 nan 8.230 nan 0.000 0.439 278 A N -1.036 121.779 122.820 -0.007 0.000 1.902 278 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 278 A C 2.220 179.772 177.584 -0.053 0.000 1.181 278 A CA 1.765 53.779 52.037 -0.038 0.000 0.623 278 A CB -0.596 18.375 19.000 -0.048 0.000 0.818 278 A HN 0.542 nan 8.150 nan 0.000 0.443 279 Q N -0.323 119.460 119.800 -0.030 0.000 1.941 279 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 279 Q C 1.359 177.350 176.000 -0.016 0.000 0.982 279 Q CA 1.448 57.237 55.803 -0.024 0.000 0.839 279 Q CB -0.585 28.154 28.738 0.002 0.000 0.904 279 Q HN 0.408 nan 8.270 nan 0.000 0.427 280 L N 0.823 122.044 121.223 -0.002 0.000 2.879 280 L HA -0.075 4.264 4.340 -0.002 0.000 0.254 280 L C 0.929 177.796 176.870 -0.004 0.000 1.157 280 L CA 1.412 56.253 54.840 0.001 0.000 0.886 280 L CB -0.324 41.740 42.059 0.008 0.000 1.076 280 L HN 0.186 nan 8.230 nan 0.000 0.446 281 R N -2.167 118.325 120.500 -0.014 0.000 2.538 281 R HA 0.286 4.625 4.340 -0.002 0.000 0.372 281 R C 1.135 177.417 176.300 -0.029 0.000 0.950 281 R CA -0.062 56.028 56.100 -0.017 0.000 1.168 281 R CB 0.478 30.769 30.300 -0.014 0.000 1.542 281 R HN 0.255 nan 8.270 nan 0.000 0.536 282 L N -0.021 121.180 121.223 -0.037 0.000 2.642 282 L HA 0.165 4.504 4.340 -0.002 0.000 0.233 282 L C 1.110 177.966 176.870 -0.023 0.000 1.077 282 L CA 0.152 54.962 54.840 -0.050 0.000 0.879 282 L CB 0.241 42.245 42.059 -0.092 0.000 1.151 282 L HN 0.121 nan 8.230 nan 0.000 0.495 283 N N 0.652 119.344 118.700 -0.013 0.000 2.520 283 N HA -0.124 4.615 4.740 -0.002 0.000 0.185 283 N C 0.278 175.786 175.510 -0.002 0.000 1.068 283 N CA 0.833 53.881 53.050 -0.003 0.000 0.911 283 N CB 0.079 38.566 38.487 0.001 0.000 0.961 283 N HN 0.366 nan 8.380 nan 0.000 0.446 284 Q N 0.203 120.000 119.800 -0.006 0.000 2.647 284 Q HA 0.325 4.664 4.340 -0.002 0.000 0.400 284 Q C -0.705 175.292 176.000 -0.005 0.000 0.959 284 Q CA -0.189 55.611 55.803 -0.004 0.000 1.079 284 Q CB 0.943 29.678 28.738 -0.004 0.000 1.351 284 Q HN 0.105 nan 8.270 nan 0.000 0.411 285 S N -0.311 115.386 115.700 -0.004 0.000 3.663 285 S HA -0.190 4.279 4.470 -0.002 0.000 0.779 285 S C -0.494 174.101 174.600 -0.008 0.000 1.254 285 S CA 0.207 58.406 58.200 -0.002 0.000 1.164 285 S CB -0.172 63.028 63.200 -0.000 0.000 0.532 285 S HN 0.670 nan 8.310 nan 0.000 0.505 292 G N 0.636 109.366 108.800 -0.117 0.000 4.077 292 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.199 292 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.199 292 G C -0.165 174.631 174.900 -0.173 0.000 1.302 292 G CA 0.276 45.310 45.100 -0.109 0.000 0.918 292 G HN 0.525 nan 8.290 nan 0.000 0.369 293 Q N 1.722 121.331 119.800 -0.319 0.000 2.204 293 Q HA 0.579 4.918 4.340 -0.002 0.000 0.254 293 Q C -2.146 173.698 176.000 -0.259 0.000 0.981 293 Q CA -2.048 53.622 55.803 -0.223 0.000 0.897 293 Q CB 2.072 30.707 28.738 -0.172 0.000 1.273 293 Q HN 0.251 nan 8.270 nan 0.000 0.464 294 P HA -0.131 nan 4.420 nan 0.000 0.267 294 P C -0.801 176.542 177.300 0.071 0.000 1.195 294 P CA 0.068 63.173 63.100 0.009 0.000 0.773 294 P CB 0.375 32.084 31.700 0.016 0.000 0.837 295 L N 3.082 124.438 121.223 0.221 0.000 2.315 295 L HA 0.306 4.645 4.340 -0.002 0.000 0.283 295 L C 0.325 177.277 176.870 0.136 0.000 1.089 295 L CA 0.809 55.813 54.840 0.274 0.000 0.833 295 L CB -0.252 41.923 42.059 0.193 0.000 1.170 295 L HN 0.599 nan 8.230 nan 0.000 0.442 296 T N 0.653 115.282 114.554 0.125 0.000 2.896 296 T HA 0.403 4.752 4.350 -0.002 0.000 0.297 296 T C 1.087 175.830 174.700 0.073 0.000 1.108 296 T CA -0.515 61.634 62.100 0.081 0.000 1.004 296 T CB 1.159 70.061 68.868 0.057 0.000 1.159 296 T HN 0.114 nan 8.240 nan 0.000 0.499 297 V N 0.780 120.727 119.914 0.055 0.000 2.324 297 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 297 V C 2.501 178.616 176.094 0.034 0.000 1.060 297 V CA 2.488 64.811 62.300 0.039 0.000 1.042 297 V CB -1.029 30.808 31.823 0.023 0.000 0.650 297 V HN 1.087 nan 8.190 nan 0.000 0.450 298 D N 0.843 121.263 120.400 0.034 0.000 2.117 298 D HA -0.166 4.472 4.640 -0.002 0.000 0.197 298 D C 2.261 178.579 176.300 0.030 0.000 0.987 298 D CA 1.708 55.723 54.000 0.025 0.000 0.829 298 D CB -0.142 40.671 40.800 0.022 0.000 0.961 298 D HN 0.564 nan 8.370 nan 0.000 0.460 299 S N -0.572 115.155 115.700 0.046 0.000 2.453 299 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 299 S C 2.183 176.842 174.600 0.098 0.000 1.005 299 S CA 0.177 58.412 58.200 0.058 0.000 0.949 299 S CB -0.480 62.752 63.200 0.053 0.000 0.774 299 S HN 0.371 nan 8.310 nan 0.000 0.510 300 L N 0.941 122.219 121.223 0.091 0.000 1.973 300 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 300 L C 2.579 179.471 176.870 0.037 0.000 1.073 300 L CA 1.687 56.568 54.840 0.068 0.000 0.746 300 L CB -0.805 41.280 42.059 0.043 0.000 0.891 300 L HN 0.398 nan 8.230 nan 0.000 0.433 301 C N -0.181 119.131 119.300 0.019 0.000 2.391 301 C HA -0.214 4.245 4.460 -0.002 0.000 0.276 301 C C 2.792 177.781 174.990 -0.002 0.000 1.217 301 C CA 0.628 59.645 59.018 -0.003 0.000 1.766 301 C CB -1.083 26.649 27.740 -0.014 0.000 2.046 301 C HN 0.588 nan 8.230 nan 0.000 0.475 302 Q N 0.306 120.112 119.800 0.010 0.000 2.124 302 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 302 Q C 2.565 178.574 176.000 0.015 0.000 0.977 302 Q CA 1.918 57.725 55.803 0.008 0.000 0.850 302 Q CB -0.536 28.208 28.738 0.011 0.000 0.901 302 Q HN 0.772 nan 8.270 nan 0.000 0.429 303 A N 0.911 123.751 122.820 0.034 0.000 1.902 303 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 303 A C 2.297 179.892 177.584 0.019 0.000 1.181 303 A CA 1.794 53.856 52.037 0.041 0.000 0.623 303 A CB -0.608 18.438 19.000 0.077 0.000 0.818 303 A HN 0.374 nan 8.150 nan 0.000 0.443 304 A N -0.618 122.207 122.820 0.009 0.000 1.969 304 A HA 0.050 4.369 4.320 -0.002 0.000 0.218 304 A C 2.090 179.666 177.584 -0.013 0.000 1.169 304 A CA 1.234 53.268 52.037 -0.005 0.000 0.635 304 A CB -0.415 18.577 19.000 -0.014 0.000 0.810 304 A HN 0.417 nan 8.150 nan 0.000 0.445 305 L N -0.600 120.614 121.223 -0.015 0.000 2.017 305 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 305 L C 2.750 179.613 176.870 -0.012 0.000 1.073 305 L CA 1.837 56.665 54.840 -0.021 0.000 0.745 305 L CB -0.887 41.160 42.059 -0.021 0.000 0.894 305 L HN 0.461 nan 8.230 nan 0.000 0.432 306 R N -0.840 119.657 120.500 -0.004 0.000 2.096 306 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 306 R C 1.420 177.719 176.300 -0.001 0.000 1.127 306 R CA 1.197 57.297 56.100 -0.001 0.000 0.968 306 R CB -0.150 30.154 30.300 0.005 0.000 0.861 306 R HN 0.569 nan 8.270 nan 0.000 0.440 307 G N 0.355 109.154 108.800 -0.001 0.000 2.870 307 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.216 307 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.216 307 G C -0.729 174.172 174.900 0.001 0.000 0.973 307 G CA -0.253 44.846 45.100 -0.002 0.000 0.807 307 G HN 0.307 nan 8.290 nan 0.000 0.573 308 D N 0.682 121.085 120.400 0.005 0.000 2.455 308 D HA 0.336 4.975 4.640 -0.002 0.000 0.241 308 D C 1.815 178.116 176.300 0.001 0.000 1.138 308 D CA -0.050 53.954 54.000 0.007 0.000 0.877 308 D CB 0.570 41.379 40.800 0.014 0.000 1.187 308 D HN 0.109 nan 8.370 nan 0.000 0.451 309 L N 3.428 124.651 121.223 -0.000 0.000 2.341 309 L HA 0.041 4.380 4.340 -0.002 0.000 0.214 309 L C 2.197 179.064 176.870 -0.005 0.000 1.115 309 L CA 0.084 54.922 54.840 -0.003 0.000 0.820 309 L CB -0.202 41.856 42.059 -0.002 0.000 0.944 309 L HN 0.543 nan 8.230 nan 0.000 0.452 310 L N -0.114 121.105 121.223 -0.007 0.000 2.095 310 L HA -0.079 4.259 4.340 -0.002 0.000 0.204 310 L C 2.684 179.545 176.870 -0.014 0.000 1.080 310 L CA 1.176 56.008 54.840 -0.013 0.000 0.759 310 L CB -0.092 41.953 42.059 -0.023 0.000 0.914 310 L HN 0.217 nan 8.230 nan 0.000 0.439 311 A N -0.354 122.458 122.820 -0.013 0.000 1.930 311 A HA -0.215 4.104 4.320 -0.002 0.000 0.215 311 A C 2.311 179.892 177.584 -0.006 0.000 1.176 311 A CA 1.533 53.564 52.037 -0.010 0.000 0.632 311 A CB -0.403 18.596 19.000 -0.002 0.000 0.819 311 A HN 0.379 nan 8.150 nan 0.000 0.445 312 K N -0.363 120.033 120.400 -0.007 0.000 2.152 312 K HA -0.238 4.081 4.320 -0.002 0.000 0.206 312 K C 1.552 178.149 176.600 -0.005 0.000 1.048 312 K CA 1.806 58.088 56.287 -0.009 0.000 0.933 312 K CB -0.178 32.316 32.500 -0.009 0.000 0.721 312 K HN 0.438 nan 8.250 nan 0.000 0.447 313 D N 0.002 120.401 120.400 -0.002 0.000 2.224 313 D HA -0.093 4.546 4.640 -0.002 0.000 0.205 313 D C 1.646 177.953 176.300 0.011 0.000 0.965 313 D CA 0.699 54.700 54.000 0.003 0.000 0.852 313 D CB 0.220 41.022 40.800 0.002 0.000 0.947 313 D HN 0.136 nan 8.370 nan 0.000 0.494 314 I N 0.130 120.706 120.570 0.011 0.000 2.277 314 I HA -0.125 4.044 4.170 -0.002 0.000 0.243 314 I C 2.070 178.203 176.117 0.027 0.000 1.094 314 I CA 0.543 61.856 61.300 0.021 0.000 1.393 314 I CB -0.878 37.130 38.000 0.013 0.000 1.078 314 I HN 0.057 nan 8.210 nan 0.000 0.417 315 I N 1.268 121.846 120.570 0.013 0.000 2.179 315 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 315 I C 2.619 178.746 176.117 0.017 0.000 1.088 315 I CA 1.694 63.000 61.300 0.010 0.000 1.357 315 I CB -0.940 37.052 38.000 -0.014 0.000 1.051 315 I HN 0.148 nan 8.210 nan 0.000 0.409 316 T N 0.151 114.710 114.554 0.009 0.000 2.720 316 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 316 T C 1.992 176.699 174.700 0.011 0.000 1.037 316 T CA 1.519 63.623 62.100 0.007 0.000 1.144 316 T CB -0.987 67.880 68.868 -0.002 0.000 0.864 316 T HN 0.560 nan 8.240 nan 0.000 0.444 317 G N 1.093 109.907 108.800 0.023 0.000 2.469 317 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 317 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 317 G C 1.690 176.649 174.900 0.099 0.000 1.150 317 G CA 1.092 46.217 45.100 0.041 0.000 0.763 317 G HN 0.457 nan 8.290 nan 0.000 0.561 318 V N 1.492 121.472 119.914 0.109 0.000 2.261 318 V HA -0.055 4.064 4.120 -0.002 0.000 0.246 318 V C 3.152 179.313 176.094 0.111 0.000 1.047 318 V CA 1.956 64.340 62.300 0.140 0.000 1.015 318 V CB -1.202 30.678 31.823 0.095 0.000 0.642 318 V HN 0.436 nan 8.190 nan 0.000 0.446 319 G N -0.562 108.281 108.800 0.071 0.000 2.479 319 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.220 319 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.220 319 G C 1.682 176.593 174.900 0.019 0.000 1.115 319 G CA 1.107 46.244 45.100 0.062 0.000 0.757 319 G HN 0.614 nan 8.290 nan 0.000 0.560 320 A N 0.482 123.280 122.820 -0.037 0.000 1.855 320 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 320 A C 2.177 179.673 177.584 -0.147 0.000 1.191 320 A CA 1.577 53.534 52.037 -0.134 0.000 0.613 320 A CB -0.680 18.165 19.000 -0.259 0.000 0.829 320 A HN 0.412 nan 8.150 nan 0.000 0.442 321 H N -0.390 118.695 119.070 0.025 0.000 2.256 321 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 321 H C 2.417 177.756 175.328 0.019 0.000 1.071 321 H CA 1.853 57.914 56.048 0.022 0.000 1.280 321 H CB -0.891 28.885 29.762 0.022 0.000 1.370 321 H HN 0.237 nan 8.280 nan 0.000 0.490 322 V N 0.862 120.866 119.914 0.149 0.000 2.278 322 V HA -0.280 3.839 4.120 -0.002 0.000 0.251 322 V C 2.798 178.925 176.094 0.054 0.000 1.062 322 V CA 1.997 64.347 62.300 0.084 0.000 1.038 322 V CB -1.341 30.524 31.823 0.070 0.000 0.646 322 V HN 0.587 nan 8.190 nan 0.000 0.447 323 G N -0.371 108.454 108.800 0.042 0.000 2.476 323 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.218 323 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.218 323 G C 1.690 176.602 174.900 0.019 0.000 1.164 323 G CA 1.121 46.235 45.100 0.023 0.000 0.768 323 G HN 0.432 nan 8.290 nan 0.000 0.560 324 R N 0.315 120.827 120.500 0.021 0.000 2.094 324 R HA -0.090 4.249 4.340 -0.002 0.000 0.239 324 R C 2.610 178.927 176.300 0.028 0.000 1.137 324 R CA 1.770 57.883 56.100 0.022 0.000 0.943 324 R CB -0.449 29.870 30.300 0.032 0.000 0.850 324 R HN 0.464 nan 8.270 nan 0.000 0.433 325 I N 0.666 121.259 120.570 0.038 0.000 2.252 325 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 325 I C 2.230 178.364 176.117 0.028 0.000 1.102 325 I CA 0.604 61.924 61.300 0.033 0.000 1.385 325 I CB -0.204 37.819 38.000 0.038 0.000 1.064 325 I HN 0.187 nan 8.210 nan 0.000 0.414 326 L N 0.853 122.091 121.223 0.026 0.000 2.549 326 L HA -0.037 4.301 4.340 -0.002 0.000 0.229 326 L C 2.311 179.193 176.870 0.019 0.000 1.158 326 L CA 1.196 56.049 54.840 0.022 0.000 0.842 326 L CB -0.675 41.388 42.059 0.006 0.000 0.952 326 L HN 0.152 nan 8.230 nan 0.000 0.452 327 A N -0.333 122.497 122.820 0.017 0.000 1.855 327 A HA -0.146 4.172 4.320 -0.002 0.000 0.213 327 A C 2.249 179.839 177.584 0.011 0.000 1.195 327 A CA 1.596 53.642 52.037 0.016 0.000 0.610 327 A CB -0.688 18.320 19.000 0.014 0.000 0.837 327 A HN 0.446 nan 8.150 nan 0.000 0.444 328 I N -1.298 119.273 120.570 0.003 0.000 2.546 328 I HA -0.158 4.011 4.170 -0.002 0.000 0.255 328 I C 2.044 178.130 176.117 -0.051 0.000 1.163 328 I CA 1.255 62.544 61.300 -0.019 0.000 1.457 328 I CB -0.092 37.896 38.000 -0.020 0.000 1.092 328 I HN 0.307 nan 8.210 nan 0.000 0.434 329 M N -0.152 119.441 119.600 -0.011 0.000 2.460 329 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 329 M C 1.885 178.191 176.300 0.010 0.000 1.071 329 M CA 0.900 56.212 55.300 0.020 0.000 1.096 329 M CB 0.035 32.716 32.600 0.135 0.000 1.408 329 M HN 0.210 nan 8.290 nan 0.000 0.463 330 V N 0.144 120.052 119.914 -0.010 0.000 2.599 330 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 330 V C 1.796 177.838 176.094 -0.086 0.000 1.046 330 V CA 1.215 63.501 62.300 -0.023 0.000 1.065 330 V CB -0.445 31.386 31.823 0.013 0.000 0.703 330 V HN 0.470 nan 8.190 nan 0.000 0.464 331 N N 0.052 118.734 118.700 -0.030 0.000 2.520 331 N HA -0.012 4.727 4.740 -0.002 0.000 0.185 331 N C 1.596 177.042 175.510 -0.105 0.000 1.068 331 N CA 0.979 54.055 53.050 0.044 0.000 0.911 331 N CB 0.215 38.739 38.487 0.062 0.000 0.961 331 N HN 0.404 nan 8.380 nan 0.000 0.446 332 L N -1.255 119.780 121.223 -0.313 0.000 2.200 332 L HA 0.103 4.442 4.340 -0.002 0.000 0.200 332 L C 1.458 177.927 176.870 -0.668 0.000 1.072 332 L CA 0.737 55.227 54.840 -0.584 0.000 0.787 332 L CB -0.057 41.396 42.059 -1.010 0.000 0.957 332 L HN -0.003 nan 8.230 nan 0.000 0.459 333 F N -1.941 117.941 119.950 -0.114 0.000 2.419 333 F HA 0.156 4.683 4.527 -0.001 0.000 0.283 333 F C 1.041 176.704 175.800 -0.228 0.000 1.044 333 F CA -0.030 57.887 58.000 -0.138 0.000 1.376 333 F CB 0.097 39.033 39.000 -0.105 0.000 1.131 333 F HN 0.052 nan 8.300 nan 0.000 0.585 334 N N 1.681 120.292 118.700 -0.149 0.000 2.725 334 N HA -0.109 4.630 4.740 -0.002 0.000 0.256 334 N C -2.840 172.585 175.510 -0.143 0.000 1.087 334 N CA -0.279 52.571 53.050 -0.333 0.000 0.690 334 N CB -0.536 37.527 38.487 -0.707 0.000 0.891 334 N HN 0.068 nan 8.380 nan 0.000 0.553 335 P HA 0.094 nan 4.420 nan 0.000 0.274 335 P C 0.177 177.442 177.300 -0.058 0.000 1.246 335 P CA 0.080 63.148 63.100 -0.055 0.000 0.795 335 P CB 0.663 32.332 31.700 -0.052 0.000 1.006 336 Q N -0.347 119.419 119.800 -0.056 0.000 2.331 336 Q HA 0.099 4.437 4.340 -0.002 0.000 0.203 336 Q C 0.286 176.258 176.000 -0.048 0.000 0.944 336 Q CA 1.374 57.153 55.803 -0.041 0.000 0.892 336 Q CB 0.107 28.821 28.738 -0.040 0.000 0.983 336 Q HN 0.417 nan 8.270 nan 0.000 0.482 337 K N -0.056 120.302 120.400 -0.070 0.000 2.464 337 K HA 0.505 4.823 4.320 -0.002 0.000 0.253 337 K C -1.106 175.427 176.600 -0.112 0.000 0.933 337 K CA -0.517 55.716 56.287 -0.090 0.000 0.801 337 K CB 2.449 34.891 32.500 -0.098 0.000 1.271 337 K HN -0.071 nan 8.250 nan 0.000 0.430 338 I N 3.971 124.460 120.570 -0.135 0.000 2.436 338 I HA 0.402 4.571 4.170 -0.002 0.000 0.289 338 I C -0.826 175.158 176.117 -0.221 0.000 1.010 338 I CA -0.860 60.344 61.300 -0.158 0.000 1.098 338 I CB 1.356 39.271 38.000 -0.141 0.000 1.266 338 I HN 0.316 nan 8.210 nan 0.000 0.434 339 L N 6.505 127.586 121.223 -0.237 0.000 2.381 339 L HA 0.603 4.942 4.340 -0.002 0.000 0.268 339 L C -0.888 175.809 176.870 -0.287 0.000 0.997 339 L CA -0.973 53.697 54.840 -0.283 0.000 0.818 339 L CB 2.605 44.495 42.059 -0.281 0.000 1.310 339 L HN 0.349 nan 8.230 nan 0.000 0.416 340 I N 1.932 122.329 120.570 -0.287 0.000 2.382 340 I HA 0.346 4.515 4.170 -0.002 0.000 0.285 340 I C 0.464 176.524 176.117 -0.095 0.000 1.007 340 I CA -0.184 61.015 61.300 -0.169 0.000 1.142 340 I CB 1.423 39.370 38.000 -0.089 0.000 1.289 340 I HN 0.659 nan 8.210 nan 0.000 0.453 341 G N 4.623 113.327 108.800 -0.160 0.000 2.428 341 G HA2 0.552 4.510 3.960 -0.002 0.000 0.320 341 G HA3 0.552 4.510 3.960 -0.002 0.000 0.320 341 G C -0.291 174.697 174.900 0.146 0.000 1.098 341 G CA -0.196 44.856 45.100 -0.080 0.000 0.984 341 G HN 0.716 nan 8.290 nan 0.000 0.444 342 S N 2.116 117.937 115.700 0.201 0.000 2.614 342 S HA 0.454 4.923 4.470 -0.002 0.000 0.280 342 S C -2.778 171.892 174.600 0.116 0.000 1.111 342 S CA -0.843 57.447 58.200 0.148 0.000 0.847 342 S CB 1.894 65.158 63.200 0.108 0.000 1.079 342 S HN 0.068 nan 8.310 nan 0.000 0.452 343 P HA 0.068 nan 4.420 nan 0.000 0.223 343 P C 1.031 178.348 177.300 0.029 0.000 1.144 343 P CA 0.828 63.950 63.100 0.037 0.000 0.783 343 P CB -0.084 31.619 31.700 0.004 0.000 0.771 344 L N -1.707 119.536 121.223 0.034 0.000 2.610 344 L HA 0.011 4.349 4.340 -0.002 0.000 0.232 344 L C 1.769 178.618 176.870 -0.035 0.000 1.149 344 L CA 0.582 55.424 54.840 0.003 0.000 0.872 344 L CB -0.709 41.361 42.059 0.017 0.000 0.992 344 L HN -0.088 nan 8.230 nan 0.000 0.447 345 S N -0.367 115.351 115.700 0.030 0.000 2.547 345 S HA -0.057 4.412 4.470 -0.002 0.000 0.235 345 S C 1.842 176.391 174.600 -0.085 0.000 0.980 345 S CA 0.609 58.825 58.200 0.025 0.000 0.941 345 S CB -0.087 63.224 63.200 0.185 0.000 0.763 345 S HN 0.343 nan 8.310 nan 0.000 0.532 346 K N 2.021 122.383 120.400 -0.064 0.000 2.062 346 K HA 0.117 4.436 4.320 -0.002 0.000 0.205 346 K C 1.616 178.144 176.600 -0.120 0.000 1.051 346 K CA 1.007 57.257 56.287 -0.062 0.000 0.941 346 K CB -0.502 31.980 32.500 -0.031 0.000 0.719 346 K HN 0.336 nan 8.250 nan 0.000 0.440 347 A N 1.189 123.913 122.820 -0.160 0.000 2.412 347 A HA 0.357 4.676 4.320 -0.002 0.000 0.253 347 A C 1.855 179.230 177.584 -0.348 0.000 1.334 347 A CA 0.747 52.672 52.037 -0.186 0.000 0.929 347 A CB -0.552 18.369 19.000 -0.132 0.000 0.983 347 A HN 0.213 nan 8.150 nan 0.000 0.508 348 A N 0.947 123.466 122.820 -0.502 0.000 1.923 348 A HA -0.337 3.982 4.320 -0.002 0.000 0.222 348 A C 1.627 178.883 177.584 -0.548 0.000 1.258 348 A CA 2.494 53.980 52.037 -0.918 0.000 0.670 348 A CB -0.769 17.935 19.000 -0.493 0.000 0.834 348 A HN 0.511 nan 8.150 nan 0.000 0.470 349 D N -0.997 119.252 120.400 -0.251 0.000 2.265 349 D HA -0.091 4.548 4.640 -0.002 0.000 0.208 349 D C 1.433 177.675 176.300 -0.097 0.000 0.977 349 D CA 1.473 55.401 54.000 -0.121 0.000 0.871 349 D CB -0.175 40.579 40.800 -0.076 0.000 0.925 349 D HN 0.573 nan 8.370 nan 0.000 0.485 350 I N -0.990 119.501 120.570 -0.133 0.000 3.445 350 I HA 0.066 4.235 4.170 -0.002 0.000 0.288 350 I C 1.947 178.026 176.117 -0.063 0.000 1.198 350 I CA 0.206 61.459 61.300 -0.078 0.000 1.417 350 I CB -0.008 37.953 38.000 -0.066 0.000 1.205 350 I HN -0.049 nan 8.210 nan 0.000 0.448 351 L N -0.368 120.780 121.223 -0.124 0.000 2.102 351 L HA 0.004 4.343 4.340 -0.002 0.000 0.202 351 L C 2.492 179.453 176.870 0.152 0.000 1.076 351 L CA 1.248 56.074 54.840 -0.023 0.000 0.761 351 L CB -0.180 41.846 42.059 -0.056 0.000 0.921 351 L HN 0.131 nan 8.230 nan 0.000 0.444 352 F N 0.431 120.377 119.950 -0.007 0.000 2.046 352 F HA -0.207 4.319 4.527 -0.002 0.000 0.297 352 F C -0.083 175.710 175.800 -0.012 0.000 1.123 352 F CA 0.652 58.645 58.000 -0.011 0.000 1.199 352 F CB -1.899 37.093 39.000 -0.014 0.000 0.972 352 F HN 0.156 nan 8.300 nan 0.000 0.474 353 P HA -0.187 nan 4.420 nan 0.000 0.218 353 P C 1.655 178.993 177.300 0.063 0.000 1.152 353 P CA 1.461 64.614 63.100 0.087 0.000 0.857 353 P CB -0.117 31.612 31.700 0.048 0.000 0.787 354 V N -0.741 119.212 119.914 0.064 0.000 2.307 354 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 354 V C 2.318 178.437 176.094 0.042 0.000 1.045 354 V CA 1.647 63.971 62.300 0.040 0.000 1.024 354 V CB -1.052 30.791 31.823 0.033 0.000 0.651 354 V HN 0.077 nan 8.190 nan 0.000 0.449 355 I N -0.082 120.530 120.570 0.069 0.000 2.315 355 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 355 I C 2.568 178.699 176.117 0.023 0.000 1.117 355 I CA 1.382 62.710 61.300 0.046 0.000 1.404 355 I CB -0.398 37.633 38.000 0.051 0.000 1.071 355 I HN 0.240 nan 8.210 nan 0.000 0.419 356 S N 0.348 116.066 115.700 0.031 0.000 2.356 356 S HA -0.241 4.227 4.470 -0.002 0.000 0.223 356 S C 1.643 176.250 174.600 0.011 0.000 1.032 356 S CA 1.844 60.052 58.200 0.014 0.000 1.005 356 S CB -0.370 62.842 63.200 0.020 0.000 0.867 356 S HN 0.522 nan 8.310 nan 0.000 0.449 357 D N 1.109 121.518 120.400 0.015 0.000 2.108 357 D HA -0.127 4.511 4.640 -0.002 0.000 0.190 357 D C 2.016 178.319 176.300 0.005 0.000 0.995 357 D CA 1.920 55.925 54.000 0.008 0.000 0.834 357 D CB -0.307 40.497 40.800 0.006 0.000 0.967 357 D HN 0.229 nan 8.370 nan 0.000 0.446 358 S N -0.420 115.283 115.700 0.005 0.000 2.380 358 S HA -0.240 4.229 4.470 -0.002 0.000 0.229 358 S C 2.152 176.756 174.600 0.007 0.000 1.050 358 S CA 1.570 59.771 58.200 0.002 0.000 1.100 358 S CB -0.613 62.588 63.200 0.001 0.000 0.984 358 S HN 0.363 nan 8.310 nan 0.000 0.434 359 I N 0.771 121.346 120.570 0.009 0.000 2.335 359 I HA -0.190 3.979 4.170 -0.002 0.000 0.251 359 I C 2.649 178.777 176.117 0.018 0.000 1.129 359 I CA 1.184 62.492 61.300 0.013 0.000 1.402 359 I CB -0.264 37.741 38.000 0.009 0.000 1.069 359 I HN 0.190 nan 8.210 nan 0.000 0.424 360 R N 0.348 120.856 120.500 0.012 0.000 2.200 360 R HA -0.131 4.207 4.340 -0.002 0.000 0.208 360 R C 2.180 178.485 176.300 0.009 0.000 1.033 360 R CA 0.861 56.968 56.100 0.012 0.000 1.000 360 R CB 0.131 30.434 30.300 0.006 0.000 0.906 360 R HN 0.205 nan 8.270 nan 0.000 0.462 361 Q N -0.483 119.320 119.800 0.006 0.000 2.376 361 Q HA 0.046 4.385 4.340 -0.002 0.000 0.206 361 Q C 1.180 177.182 176.000 0.003 0.000 0.921 361 Q CA 1.019 56.824 55.803 0.002 0.000 0.911 361 Q CB 0.732 29.470 28.738 -0.001 0.000 1.032 361 Q HN 0.346 nan 8.270 nan 0.000 0.510 362 Q N -1.447 118.357 119.800 0.007 0.000 2.391 362 Q HA 0.395 4.734 4.340 -0.002 0.000 0.243 362 Q C -0.156 175.853 176.000 0.014 0.000 0.874 362 Q CA 0.264 56.072 55.803 0.008 0.000 0.950 362 Q CB 1.046 29.788 28.738 0.007 0.000 1.103 362 Q HN 0.211 nan 8.270 nan 0.000 0.544 363 A N 0.848 123.684 122.820 0.026 0.000 2.248 363 A HA 0.480 4.799 4.320 -0.002 0.000 0.316 363 A C -0.566 177.043 177.584 0.043 0.000 1.101 363 A CA -0.627 51.438 52.037 0.047 0.000 0.875 363 A CB 0.356 19.400 19.000 0.073 0.000 1.207 363 A HN 0.250 nan 8.150 nan 0.000 0.504 364 L N 0.901 122.159 121.223 0.057 0.000 2.559 364 L HA 0.210 4.548 4.340 -0.002 0.000 0.274 364 L C -1.698 175.153 176.870 -0.031 0.000 1.205 364 L CA -0.783 54.036 54.840 -0.035 0.000 0.907 364 L CB 0.388 42.342 42.059 -0.176 0.000 1.153 364 L HN 0.443 nan 8.230 nan 0.000 0.490 365 P HA -0.191 nan 4.420 nan 0.000 0.216 365 P C 1.032 178.319 177.300 -0.023 0.000 1.150 365 P CA 1.993 65.079 63.100 -0.024 0.000 0.843 365 P CB 0.080 31.761 31.700 -0.033 0.000 0.787 366 A N -2.740 120.013 122.820 -0.112 0.000 2.216 366 A HA -0.153 4.166 4.320 -0.002 0.000 0.214 366 A C 1.387 178.983 177.584 0.021 0.000 1.160 366 A CA 1.245 53.218 52.037 -0.107 0.000 0.725 366 A CB -1.177 17.682 19.000 -0.236 0.000 0.784 366 A HN 0.150 nan 8.150 nan 0.000 0.472 367 Y N -0.540 119.770 120.300 0.016 0.000 2.472 367 Y HA 0.020 4.569 4.550 -0.002 0.000 0.288 367 Y C 2.808 178.725 175.900 0.028 0.000 1.154 367 Y CA 0.288 58.399 58.100 0.019 0.000 1.238 367 Y CB -0.903 37.560 38.460 0.005 0.000 1.287 367 Y HN 0.350 nan 8.280 nan 0.000 0.524 368 S N 0.268 116.085 115.700 0.196 0.000 2.537 368 S HA -0.197 4.271 4.470 -0.002 0.000 0.240 368 S C 1.747 176.393 174.600 0.078 0.000 0.981 368 S CA 1.088 59.350 58.200 0.104 0.000 0.948 368 S CB -0.339 62.901 63.200 0.066 0.000 0.759 368 S HN 0.526 nan 8.310 nan 0.000 0.531 369 Q N 0.807 120.673 119.800 0.110 0.000 1.942 369 Q HA -0.129 4.210 4.340 -0.002 0.000 0.203 369 Q C 0.112 176.147 176.000 0.059 0.000 0.987 369 Q CA 1.510 57.374 55.803 0.102 0.000 0.844 369 Q CB -0.113 28.742 28.738 0.196 0.000 0.911 369 Q HN 0.745 nan 8.270 nan 0.000 0.423 370 H N -0.305 118.784 119.070 0.032 0.000 2.726 370 H HA 0.454 5.009 4.556 -0.002 0.000 0.244 370 H C -0.975 174.357 175.328 0.006 0.000 1.669 370 H CA 0.031 56.088 56.048 0.016 0.000 1.293 370 H CB 0.024 29.796 29.762 0.016 0.000 1.640 370 H HN 0.198 nan 8.280 nan 0.000 0.553 371 I N 1.637 122.227 120.570 0.034 0.000 2.750 371 I HA 0.189 4.358 4.170 -0.002 0.000 0.283 371 I C -1.296 174.804 176.117 -0.029 0.000 1.464 371 I CA -0.276 61.028 61.300 0.005 0.000 1.093 371 I CB 0.852 38.860 38.000 0.014 0.000 1.417 371 I HN 0.427 nan 8.210 nan 0.000 0.424 372 S N 6.401 122.071 115.700 -0.051 0.000 2.482 372 S HA 0.666 5.135 4.470 -0.002 0.000 0.303 372 S C -0.603 173.928 174.600 -0.116 0.000 1.091 372 S CA -0.689 57.471 58.200 -0.067 0.000 1.057 372 S CB 2.023 65.189 63.200 -0.057 0.000 1.031 372 S HN 0.410 nan 8.310 nan 0.000 0.485 373 V N 4.459 124.286 119.914 -0.145 0.000 2.403 373 V HA 0.227 4.345 4.120 -0.002 0.000 0.265 373 V C 0.714 176.542 176.094 -0.442 0.000 1.034 373 V CA -0.000 62.126 62.300 -0.290 0.000 1.036 373 V CB -0.940 30.711 31.823 -0.286 0.000 1.032 373 V HN 0.985 nan 8.190 nan 0.000 0.478 374 E N 3.300 123.240 120.200 -0.433 0.000 2.264 374 E HA 0.635 4.984 4.350 -0.002 0.000 0.260 374 E C -0.367 175.948 176.600 -0.476 0.000 0.961 374 E CA -0.821 55.355 56.400 -0.374 0.000 0.834 374 E CB 1.716 31.315 29.700 -0.169 0.000 1.230 374 E HN 0.420 nan 8.360 nan 0.000 0.412 375 S N 0.100 115.697 115.700 -0.171 0.000 2.601 375 S HA 0.126 4.595 4.470 -0.002 0.000 0.271 375 S C -0.038 174.528 174.600 -0.057 0.000 1.305 375 S CA -0.362 57.842 58.200 0.007 0.000 1.022 375 S CB 1.118 64.468 63.200 0.249 0.000 0.940 375 S HN 0.540 nan 8.310 nan 0.000 0.525 376 T N 1.866 116.405 114.554 -0.025 0.000 2.907 376 T HA 0.168 4.517 4.350 -0.002 0.000 0.298 376 T C 0.991 175.690 174.700 -0.002 0.000 1.017 376 T CA -0.144 61.922 62.100 -0.058 0.000 1.118 376 T CB 0.899 69.746 68.868 -0.035 0.000 0.948 376 T HN 0.825 nan 8.240 nan 0.000 0.531 377 Q N 3.037 122.755 119.800 -0.137 0.000 2.331 377 Q HA 0.156 4.495 4.340 -0.002 0.000 0.203 377 Q C -0.516 175.394 176.000 -0.151 0.000 0.944 377 Q CA 0.620 56.274 55.803 -0.248 0.000 0.892 377 Q CB 0.202 28.625 28.738 -0.525 0.000 0.983 377 Q HN 0.742 nan 8.270 nan 0.000 0.482 378 F N 1.096 121.209 119.950 0.270 0.000 2.469 378 F HA 0.295 4.821 4.527 -0.002 0.000 0.332 378 F C 0.604 176.497 175.800 0.156 0.000 1.103 378 F CA -1.455 56.650 58.000 0.174 0.000 0.979 378 F CB 1.515 40.604 39.000 0.149 0.000 1.137 378 F HN -0.037 nan 8.300 nan 0.000 0.463 379 S N 1.495 117.296 115.700 0.168 0.000 2.580 379 S HA 0.018 4.487 4.470 -0.002 0.000 0.266 379 S C 0.812 175.265 174.600 -0.244 0.000 1.354 379 S CA -0.805 57.407 58.200 0.020 0.000 1.008 379 S CB 0.542 63.709 63.200 -0.055 0.000 0.898 379 S HN 0.703 nan 8.310 nan 0.000 0.555 380 N N 0.991 119.572 118.700 -0.198 0.000 2.585 380 N HA -0.088 4.651 4.740 -0.002 0.000 0.188 380 N C 1.119 176.304 175.510 -0.542 0.000 1.102 380 N CA 0.863 53.679 53.050 -0.390 0.000 0.920 380 N CB -0.097 38.334 38.487 -0.093 0.000 0.963 380 N HN 0.685 nan 8.380 nan 0.000 0.447 381 Q N -0.372 119.086 119.800 -0.570 0.000 2.280 381 Q HA 0.141 4.480 4.340 -0.002 0.000 0.228 381 Q C 0.783 176.261 176.000 -0.868 0.000 0.857 381 Q CA -0.304 54.928 55.803 -0.952 0.000 0.939 381 Q CB 0.831 29.052 28.738 -0.862 0.000 1.114 381 Q HN 0.123 nan 8.270 nan 0.000 0.514 382 G N 1.245 109.704 108.800 -0.568 0.000 2.305 382 G HA2 0.025 3.984 3.960 -0.002 0.000 0.243 382 G HA3 0.025 3.984 3.960 -0.002 0.000 0.243 382 G C 0.969 175.572 174.900 -0.495 0.000 1.288 382 G CA 0.177 45.001 45.100 -0.461 0.000 0.901 382 G HN 0.243 nan 8.290 nan 0.000 0.516 383 T N 0.884 115.205 114.554 -0.389 0.000 3.098 383 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 383 T C 2.044 176.548 174.700 -0.325 0.000 1.145 383 T CA 0.891 62.807 62.100 -0.307 0.000 1.092 383 T CB -0.131 68.597 68.868 -0.234 0.000 0.908 383 T HN 0.301 nan 8.240 nan 0.000 0.526 384 M N 1.395 120.711 119.600 -0.475 0.000 2.706 384 M HA 0.305 4.784 4.480 -0.002 0.000 0.251 384 M C 2.090 178.181 176.300 -0.348 0.000 1.070 384 M CA 0.423 55.382 55.300 -0.569 0.000 1.073 384 M CB -0.646 31.235 32.600 -1.198 0.000 1.449 384 M HN 0.438 nan 8.290 nan 0.000 0.531 385 A N -1.022 121.632 122.820 -0.277 0.000 2.014 385 A HA 0.147 4.465 4.320 -0.002 0.000 0.218 385 A C 2.103 179.680 177.584 -0.012 0.000 1.163 385 A CA 1.305 53.272 52.037 -0.117 0.000 0.652 385 A CB -1.052 17.828 19.000 -0.200 0.000 0.808 385 A HN 0.554 nan 8.150 nan 0.000 0.449 386 G N -1.410 107.371 108.800 -0.031 0.000 3.042 386 G HA2 0.306 4.265 3.960 -0.002 0.000 0.212 386 G HA3 0.306 4.265 3.960 -0.002 0.000 0.212 386 G C 1.334 176.227 174.900 -0.012 0.000 1.166 386 G CA 0.819 45.929 45.100 0.016 0.000 0.767 386 G HN 0.620 nan 8.290 nan 0.000 0.546 387 A N 1.018 123.822 122.820 -0.026 0.000 1.986 387 A HA 0.147 4.466 4.320 -0.002 0.000 0.220 387 A C 2.643 180.269 177.584 0.070 0.000 1.171 387 A CA 2.272 54.262 52.037 -0.078 0.000 0.640 387 A CB -0.368 18.411 19.000 -0.369 0.000 0.811 387 A HN 0.649 nan 8.150 nan 0.000 0.451 388 A N -0.653 122.239 122.820 0.120 0.000 1.935 388 A HA 0.198 4.517 4.320 -0.002 0.000 0.214 388 A C 2.062 179.601 177.584 -0.075 0.000 1.178 388 A CA 0.964 53.058 52.037 0.094 0.000 0.640 388 A CB -0.488 18.589 19.000 0.129 0.000 0.825 388 A HN 0.421 nan 8.150 nan 0.000 0.447 389 L N -0.279 120.887 121.223 -0.096 0.000 2.021 389 L HA -0.235 4.104 4.340 -0.002 0.000 0.215 389 L C 2.451 179.056 176.870 -0.442 0.000 1.074 389 L CA 1.518 56.238 54.840 -0.200 0.000 0.760 389 L CB -0.584 41.426 42.059 -0.081 0.000 0.889 389 L HN 0.250 nan 8.230 nan 0.000 0.433 390 V N -1.018 118.633 119.914 -0.438 0.000 2.548 390 V HA -0.176 3.942 4.120 -0.002 0.000 0.249 390 V C 2.506 178.344 176.094 -0.427 0.000 1.055 390 V CA 1.283 63.266 62.300 -0.528 0.000 1.065 390 V CB -0.457 30.894 31.823 -0.786 0.000 0.681 390 V HN 0.333 nan 8.190 nan 0.000 0.462 391 K N -0.164 120.026 120.400 -0.350 0.000 2.103 391 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 391 K C 1.949 178.217 176.600 -0.553 0.000 1.052 391 K CA 1.082 57.096 56.287 -0.454 0.000 0.945 391 K CB -0.478 31.806 32.500 -0.360 0.000 0.722 391 K HN 0.426 nan 8.250 nan 0.000 0.443 392 D N 0.534 120.730 120.400 -0.339 0.000 2.178 392 D HA -0.076 4.563 4.640 -0.002 0.000 0.202 392 D C 1.560 177.734 176.300 -0.210 0.000 0.974 392 D CA 0.885 54.767 54.000 -0.198 0.000 0.841 392 D CB 0.381 41.100 40.800 -0.134 0.000 0.953 392 D HN 0.095 nan 8.370 nan 0.000 0.478 393 A N 0.680 123.276 122.820 -0.374 0.000 1.898 393 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 393 A C 2.204 179.671 177.584 -0.195 0.000 1.181 393 A CA 1.149 52.966 52.037 -0.366 0.000 0.620 393 A CB -0.365 18.240 19.000 -0.658 0.000 0.819 393 A HN 0.185 nan 8.150 nan 0.000 0.442 394 M N -1.564 117.908 119.600 -0.214 0.000 2.254 394 M HA -0.027 4.451 4.480 -0.002 0.000 0.265 394 M C 1.938 178.315 176.300 0.127 0.000 1.066 394 M CA 1.147 56.361 55.300 -0.143 0.000 1.123 394 M CB -1.171 31.340 32.600 -0.148 0.000 1.388 394 M HN 0.643 nan 8.290 nan 0.000 0.425 395 Y N 0.747 121.055 120.300 0.013 0.000 2.206 395 Y HA -0.194 4.355 4.550 -0.002 0.000 0.292 395 Y C 2.197 178.101 175.900 0.006 0.000 1.123 395 Y CA 0.986 59.113 58.100 0.046 0.000 1.142 395 Y CB -0.379 38.101 38.460 0.032 0.000 1.006 395 Y HN 0.420 nan 8.280 nan 0.000 0.518 396 N N 0.037 118.823 118.700 0.144 0.000 2.520 396 N HA -0.008 4.731 4.740 -0.002 0.000 0.185 396 N C 1.444 176.978 175.510 0.039 0.000 1.068 396 N CA 1.327 54.419 53.050 0.069 0.000 0.911 396 N CB -0.138 38.368 38.487 0.031 0.000 0.961 396 N HN 0.387 nan 8.380 nan 0.000 0.446 397 G N -0.630 108.187 108.800 0.028 0.000 2.284 397 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.247 397 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.247 397 G C 0.728 175.614 174.900 -0.023 0.000 1.012 397 G CA 0.537 45.634 45.100 -0.005 0.000 0.618 397 G HN 0.962 nan 8.290 nan 0.000 0.521 398 S N -0.106 115.590 115.700 -0.006 0.000 3.110 398 S HA 0.469 4.938 4.470 -0.002 0.000 0.253 398 S C 1.104 175.721 174.600 0.029 0.000 1.074 398 S CA 1.302 59.513 58.200 0.018 0.000 1.201 398 S CB 0.328 63.559 63.200 0.051 0.000 0.889 398 S HN 1.429 nan 8.310 nan 0.000 0.490 399 L N -0.961 120.245 121.223 -0.029 0.000 1.967 399 L HA 0.345 4.684 4.340 -0.002 0.000 0.222 399 L C 1.053 177.834 176.870 -0.148 0.000 1.189 399 L CA 0.622 55.432 54.840 -0.049 0.000 1.303 399 L CB -0.714 41.319 42.059 -0.044 0.000 2.607 399 L HN 0.307 nan 8.230 nan 0.000 0.524 400 L N 0.574 121.673 121.223 -0.206 0.000 2.265 400 L HA -0.023 4.316 4.340 -0.002 0.000 0.215 400 L C 2.070 178.834 176.870 -0.178 0.000 1.117 400 L CA 2.190 56.853 54.840 -0.295 0.000 0.782 400 L CB -0.477 41.376 42.059 -0.343 0.000 0.914 400 L HN 0.464 nan 8.230 nan 0.000 0.441 401 I N -1.111 119.397 120.570 -0.104 0.000 2.333 401 I HA -0.196 3.973 4.170 -0.002 0.000 0.246 401 I C 2.476 178.566 176.117 -0.045 0.000 1.106 401 I CA 0.791 62.057 61.300 -0.057 0.000 1.411 401 I CB -0.074 37.908 38.000 -0.029 0.000 1.082 401 I HN 0.285 nan 8.210 nan 0.000 0.420 402 R N 0.438 120.910 120.500 -0.047 0.000 2.073 402 R HA -0.075 4.263 4.340 -0.002 0.000 0.229 402 R C 2.193 178.476 176.300 -0.028 0.000 1.120 402 R CA 1.212 57.298 56.100 -0.024 0.000 0.967 402 R CB -0.373 29.920 30.300 -0.011 0.000 0.862 402 R HN 0.359 nan 8.270 nan 0.000 0.436 403 L N 0.895 122.057 121.223 -0.102 0.000 2.275 403 L HA -0.105 4.234 4.340 -0.002 0.000 0.215 403 L C 2.345 179.189 176.870 -0.044 0.000 1.119 403 L CA 0.537 55.286 54.840 -0.151 0.000 0.790 403 L CB -0.350 41.389 42.059 -0.533 0.000 0.919 403 L HN 0.196 nan 8.230 nan 0.000 0.443 404 L N -0.322 120.873 121.223 -0.048 0.000 2.261 404 L HA -0.257 4.082 4.340 -0.002 0.000 0.216 404 L C 2.437 179.353 176.870 0.077 0.000 1.114 404 L CA 1.319 56.168 54.840 0.015 0.000 0.777 404 L CB -0.069 41.985 42.059 -0.008 0.000 0.910 404 L HN 0.397 nan 8.230 nan 0.000 0.440 405 Q N -0.927 118.917 119.800 0.074 0.000 2.389 405 Q HA 0.196 4.535 4.340 -0.002 0.000 0.204 405 Q C 0.731 176.805 176.000 0.123 0.000 0.944 405 Q CA 0.449 56.302 55.803 0.082 0.000 0.908 405 Q CB 0.525 29.296 28.738 0.055 0.000 1.002 405 Q HN 0.568 nan 8.270 nan 0.000 0.493 406 G N 0.000 108.923 108.800 0.205 0.000 5.446 406 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 406 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 406 G CA 0.000 45.251 45.100 0.252 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925