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 3pnq_1_D DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGNEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGXXXXXXX XXXXXXLADN DATA SEQUENCE EMEFGVGIHG EPGIDRRPFS SLDQTVDEMF DTLLVNGSYH RTLRFWDYQQ DATA SEQUENCE GSWQEEQQTK QPLQSGDRVI ALVNNLGATP LSELYGVYNR LTTRCQQAGL DATA SEQUENCE TIERNLIGAY CTSLDMTGFS ITLLKVDDET LALWDAPVHT PALNWGK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.287 176.300 -0.022 0.000 2.045 10 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 10 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 11 V N 0.044 119.943 119.914 -0.025 0.000 2.332 11 V HA -0.173 3.945 4.120 -0.004 0.000 0.248 11 V C 2.224 178.302 176.094 -0.026 0.000 1.055 11 V CA 1.084 63.368 62.300 -0.026 0.000 1.038 11 V CB -0.682 31.123 31.823 -0.031 0.000 0.651 11 V HN 0.138 nan 8.190 nan 0.000 0.450 12 L N 1.220 122.426 121.223 -0.028 0.000 1.989 12 L HA -0.163 4.175 4.340 -0.004 0.000 0.211 12 L C 2.457 179.317 176.870 -0.016 0.000 1.071 12 L CA 2.693 57.519 54.840 -0.024 0.000 0.749 12 L CB -1.650 40.394 42.059 -0.024 0.000 0.890 12 L HN 0.404 nan 8.230 nan 0.000 0.431 13 D N -0.288 120.101 120.400 -0.017 0.000 2.133 13 D HA -0.220 4.418 4.640 -0.004 0.000 0.195 13 D C 2.135 178.425 176.300 -0.016 0.000 0.997 13 D CA 1.354 55.344 54.000 -0.016 0.000 0.840 13 D CB -0.010 40.780 40.800 -0.018 0.000 0.947 13 D HN 0.452 nan 8.370 nan 0.000 0.452 14 E N 0.177 120.366 120.200 -0.017 0.000 2.051 14 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 14 E C 2.225 178.816 176.600 -0.015 0.000 0.991 14 E CA 0.886 57.276 56.400 -0.017 0.000 0.799 14 E CB -0.074 29.616 29.700 -0.018 0.000 0.748 14 E HN 0.399 nan 8.360 nan 0.000 0.449 15 Q N 0.412 120.204 119.800 -0.013 0.000 2.084 15 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 15 Q C 2.347 178.346 176.000 -0.001 0.000 0.978 15 Q CA 1.054 56.852 55.803 -0.008 0.000 0.844 15 Q CB -0.123 28.609 28.738 -0.010 0.000 0.898 15 Q HN 0.289 nan 8.270 nan 0.000 0.426 16 L N 0.236 121.458 121.223 -0.002 0.000 2.017 16 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 16 L C 2.552 179.420 176.870 -0.004 0.000 1.073 16 L CA 0.945 55.787 54.840 0.003 0.000 0.745 16 L CB -0.610 41.450 42.059 0.002 0.000 0.894 16 L HN 0.246 nan 8.230 nan 0.000 0.432 17 A N 0.230 123.043 122.820 -0.013 0.000 1.917 17 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 17 A C 2.372 179.946 177.584 -0.017 0.000 1.182 17 A CA 1.931 53.956 52.037 -0.020 0.000 0.633 17 A CB -1.356 17.630 19.000 -0.023 0.000 0.819 17 A HN 0.474 nan 8.150 nan 0.000 0.448 18 G N -0.284 108.509 108.800 -0.012 0.000 2.418 18 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.217 18 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.217 18 G C 1.504 176.404 174.900 0.000 0.000 1.158 18 G CA 1.215 46.307 45.100 -0.013 0.000 0.771 18 G HN 0.553 nan 8.290 nan 0.000 0.545 19 L N 1.354 122.593 121.223 0.027 0.000 1.994 19 L HA 0.104 4.442 4.340 -0.004 0.000 0.208 19 L C 3.059 179.981 176.870 0.087 0.000 1.071 19 L CA 2.460 57.351 54.840 0.085 0.000 0.745 19 L CB -0.728 41.372 42.059 0.067 0.000 0.892 19 L HN 0.215 nan 8.230 nan 0.000 0.431 20 A N -0.729 122.111 122.820 0.033 0.000 1.933 20 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 20 A C 2.334 179.912 177.584 -0.009 0.000 1.175 20 A CA 2.107 54.151 52.037 0.012 0.000 0.628 20 A CB -0.545 18.442 19.000 -0.022 0.000 0.814 20 A HN 0.544 nan 8.150 nan 0.000 0.444 21 K N -0.407 119.976 120.400 -0.028 0.000 2.057 21 K HA 0.054 4.372 4.320 -0.004 0.000 0.206 21 K C 2.267 178.809 176.600 -0.097 0.000 1.050 21 K CA 1.048 57.303 56.287 -0.053 0.000 0.935 21 K CB -0.293 32.178 32.500 -0.050 0.000 0.715 21 K HN 0.418 nan 8.250 nan 0.000 0.439 22 A N 0.898 123.632 122.820 -0.143 0.000 1.972 22 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 22 A C 0.425 177.669 177.584 -0.567 0.000 1.169 22 A CA 1.132 52.956 52.037 -0.356 0.000 0.635 22 A CB -0.236 18.509 19.000 -0.426 0.000 0.810 22 A HN 0.265 nan 8.150 nan 0.000 0.446 23 H N -1.024 118.033 119.070 -0.022 0.000 2.791 23 H HA 0.226 4.780 4.556 -0.004 0.000 0.272 23 H C -2.200 173.115 175.328 -0.021 0.000 1.188 23 H CA -1.706 54.330 56.048 -0.020 0.000 1.436 23 H CB 0.902 30.654 29.762 -0.017 0.000 1.467 23 H HN 0.288 nan 8.280 nan 0.000 0.500 24 P HA -0.102 nan 4.420 nan 0.000 0.234 24 P C 1.336 178.654 177.300 0.030 0.000 1.167 24 P CA 0.593 63.703 63.100 0.017 0.000 0.763 24 P CB 0.208 31.904 31.700 -0.008 0.000 0.835 25 S N -1.278 114.457 115.700 0.058 0.000 2.555 25 S HA 0.025 4.493 4.470 -0.004 0.000 0.230 25 S C 0.897 175.523 174.600 0.043 0.000 0.978 25 S CA 0.145 58.371 58.200 0.044 0.000 0.934 25 S CB -0.787 62.441 63.200 0.047 0.000 0.766 25 S HN 0.080 nan 8.310 nan 0.000 0.533 26 L N 1.170 122.424 121.223 0.053 0.000 2.334 26 L HA 0.535 4.873 4.340 -0.004 0.000 0.272 26 L C -0.524 176.353 176.870 0.011 0.000 1.020 26 L CA -0.651 54.215 54.840 0.044 0.000 0.812 26 L CB 1.884 43.974 42.059 0.052 0.000 1.264 26 L HN -0.028 nan 8.230 nan 0.000 0.439 27 T N 2.790 117.346 114.554 0.002 0.000 2.815 27 T HA 0.369 4.716 4.350 -0.004 0.000 0.289 27 T C -0.578 174.021 174.700 -0.168 0.000 1.000 27 T CA -0.365 61.663 62.100 -0.121 0.000 0.958 27 T CB 1.518 70.275 68.868 -0.186 0.000 0.944 27 T HN 0.227 nan 8.240 nan 0.000 0.442 28 L N 5.708 126.813 121.223 -0.197 0.000 2.283 28 L HA 0.337 4.675 4.340 -0.004 0.000 0.287 28 L C -0.110 176.566 176.870 -0.324 0.000 1.073 28 L CA -0.058 54.682 54.840 -0.167 0.000 0.822 28 L CB -0.221 41.781 42.059 -0.095 0.000 1.186 28 L HN 0.626 nan 8.230 nan 0.000 0.436 29 H N 4.667 123.537 119.070 -0.333 0.000 2.481 29 H HA 0.460 5.014 4.556 -0.003 0.000 0.339 29 H C -0.764 174.357 175.328 -0.345 0.000 1.131 29 H CA -0.649 55.121 56.048 -0.464 0.000 1.301 29 H CB 1.418 30.537 29.762 -1.073 0.000 1.476 29 H HN 0.558 nan 8.280 nan 0.000 0.529 30 Q N 1.128 120.857 119.800 -0.119 0.000 2.394 30 Q HA 0.131 4.469 4.340 -0.004 0.000 0.273 30 Q C -0.453 175.537 176.000 -0.017 0.000 1.089 30 Q CA -0.782 54.983 55.803 -0.063 0.000 0.812 30 Q CB 2.403 31.110 28.738 -0.052 0.000 1.353 30 Q HN 0.693 nan 8.270 nan 0.000 0.438 31 D N 1.678 122.084 120.400 0.010 0.000 2.828 31 D HA -0.103 4.535 4.640 -0.004 0.000 0.241 31 D C -2.191 174.158 176.300 0.081 0.000 1.142 31 D CA 0.307 54.329 54.000 0.037 0.000 0.755 31 D CB -0.147 40.666 40.800 0.023 0.000 1.014 31 D HN 0.444 nan 8.370 nan 0.000 0.420 32 P HA 0.441 nan 4.420 nan 0.000 0.289 32 P C -0.268 177.101 177.300 0.115 0.000 1.300 32 P CA -0.743 62.431 63.100 0.122 0.000 0.828 32 P CB 0.999 32.789 31.700 0.151 0.000 1.235 33 V N 1.207 121.177 119.914 0.093 0.000 2.649 33 V HA 0.358 4.476 4.120 -0.004 0.000 0.292 33 V C -0.128 176.075 176.094 0.181 0.000 1.055 33 V CA 0.598 62.925 62.300 0.045 0.000 1.023 33 V CB -0.597 31.243 31.823 0.029 0.000 0.992 33 V HN 0.799 nan 8.190 nan 0.000 0.480 34 Y N 1.742 122.086 120.300 0.074 0.000 2.841 34 Y HA 0.670 5.218 4.550 -0.003 0.000 0.373 34 Y C -1.558 174.424 175.900 0.137 0.000 1.170 34 Y CA -1.514 56.623 58.100 0.062 0.000 1.196 34 Y CB 0.878 39.336 38.460 -0.003 0.000 1.433 34 Y HN 0.259 nan 8.280 nan 0.000 0.479 35 V N 1.831 121.933 119.914 0.313 0.000 2.735 35 V HA 0.885 5.003 4.120 -0.004 0.000 0.310 35 V C -0.301 175.973 176.094 0.300 0.000 1.061 35 V CA -0.031 62.417 62.300 0.246 0.000 0.913 35 V CB 1.718 33.626 31.823 0.142 0.000 1.005 35 V HN 1.163 nan 8.190 nan 0.000 0.428 36 T N 0.912 115.642 114.554 0.294 0.000 2.865 36 T HA 0.634 4.982 4.350 -0.004 0.000 0.294 36 T C -0.331 174.458 174.700 0.149 0.000 1.119 36 T CA -1.063 61.171 62.100 0.224 0.000 1.007 36 T CB 1.533 70.561 68.868 0.268 0.000 1.225 36 T HN 0.511 nan 8.240 nan 0.000 0.515 37 R N 0.250 120.813 120.500 0.106 0.000 2.640 37 R HA 0.393 4.731 4.340 -0.004 0.000 0.270 37 R C 1.672 178.020 176.300 0.080 0.000 1.024 37 R CA 0.258 56.402 56.100 0.073 0.000 1.085 37 R CB 0.225 30.557 30.300 0.054 0.000 0.963 37 R HN 0.861 nan 8.270 nan 0.000 0.426 38 A N 2.688 125.539 122.820 0.053 0.000 1.972 38 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 38 A C 1.280 178.887 177.584 0.039 0.000 1.169 38 A CA 1.833 53.892 52.037 0.038 0.000 0.635 38 A CB -0.266 18.744 19.000 0.016 0.000 0.810 38 A HN 0.874 nan 8.150 nan 0.000 0.446 39 D N -0.134 120.288 120.400 0.036 0.000 2.339 39 D HA 0.332 4.970 4.640 -0.004 0.000 0.217 39 D C 0.626 176.946 176.300 0.034 0.000 1.050 39 D CA 0.456 54.473 54.000 0.029 0.000 0.856 39 D CB -0.613 40.198 40.800 0.019 0.000 0.922 39 D HN 0.355 nan 8.370 nan 0.000 0.518 40 A N 2.068 124.918 122.820 0.049 0.000 2.477 40 A HA 0.403 4.720 4.320 -0.004 0.000 0.246 40 A C -2.072 175.540 177.584 0.047 0.000 1.078 40 A CA -0.946 51.120 52.037 0.047 0.000 0.770 40 A CB -0.100 18.940 19.000 0.065 0.000 1.011 40 A HN 0.113 nan 8.150 nan 0.000 0.494 41 P HA 0.250 nan 4.420 nan 0.000 0.281 41 P C -0.736 176.566 177.300 0.003 0.000 1.252 41 P CA -0.119 62.983 63.100 0.003 0.000 0.778 41 P CB 1.027 32.720 31.700 -0.012 0.000 0.895 42 V N 3.679 123.593 119.914 0.001 0.000 2.353 42 V HA 0.307 4.425 4.120 -0.004 0.000 0.264 42 V C 1.008 177.098 176.094 -0.006 0.000 1.049 42 V CA -0.675 61.626 62.300 0.001 0.000 0.896 42 V CB 0.264 32.090 31.823 0.004 0.000 1.025 42 V HN 0.727 nan 8.190 nan 0.000 0.475 43 A N 4.259 127.076 122.820 -0.006 0.000 2.520 43 A HA 0.515 4.833 4.320 -0.004 0.000 0.245 43 A C 1.495 179.074 177.584 -0.009 0.000 1.072 43 A CA 0.675 52.706 52.037 -0.009 0.000 0.761 43 A CB -0.250 18.746 19.000 -0.007 0.000 1.004 43 A HN 2.079 nan 8.150 nan 0.000 0.499 44 G N 1.501 110.293 108.800 -0.013 0.000 2.157 44 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.248 44 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.248 44 G C 0.043 174.937 174.900 -0.011 0.000 0.979 44 G CA 0.691 45.785 45.100 -0.011 0.000 0.650 44 G HN 0.884 nan 8.290 nan 0.000 0.529 45 K N -0.225 120.167 120.400 -0.013 0.000 2.464 45 K HA 0.604 4.922 4.320 -0.004 0.000 0.253 45 K C 0.121 176.710 176.600 -0.019 0.000 0.933 45 K CA -1.018 55.261 56.287 -0.012 0.000 0.801 45 K CB 3.042 35.538 32.500 -0.008 0.000 1.271 45 K HN 0.028 nan 8.250 nan 0.000 0.430 46 V N 2.212 122.115 119.914 -0.019 0.000 2.673 46 V HA 0.066 4.184 4.120 -0.004 0.000 0.303 46 V C 0.167 176.249 176.094 -0.020 0.000 1.046 46 V CA 0.157 62.443 62.300 -0.024 0.000 1.126 46 V CB 0.842 32.654 31.823 -0.018 0.000 0.934 46 V HN 0.878 nan 8.190 nan 0.000 0.487 47 A N 6.263 129.068 122.820 -0.026 0.000 2.305 47 A HA 0.767 5.085 4.320 -0.004 0.000 0.322 47 A C -0.845 176.732 177.584 -0.011 0.000 1.187 47 A CA -0.537 51.488 52.037 -0.020 0.000 0.825 47 A CB 0.672 19.652 19.000 -0.033 0.000 1.164 47 A HN 0.670 nan 8.150 nan 0.000 0.498 48 L N 2.101 123.325 121.223 0.001 0.000 2.295 48 L HA 0.603 4.941 4.340 -0.004 0.000 0.285 48 L C -0.400 176.484 176.870 0.023 0.000 1.035 48 L CA 0.029 54.877 54.840 0.014 0.000 0.806 48 L CB 1.467 43.536 42.059 0.018 0.000 1.214 48 L HN 0.709 nan 8.230 nan 0.000 0.426 49 L N 2.451 123.694 121.223 0.033 0.000 2.410 49 L HA 0.683 5.021 4.340 -0.004 0.000 0.270 49 L C -0.476 176.432 176.870 0.064 0.000 0.983 49 L CA 0.129 55.001 54.840 0.053 0.000 0.822 49 L CB 1.985 44.076 42.059 0.052 0.000 1.285 49 L HN 0.692 nan 8.230 nan 0.000 0.409 50 S N 2.006 117.723 115.700 0.028 0.000 2.874 50 S HA 1.031 5.498 4.470 -0.004 0.000 0.318 50 S C -0.653 173.901 174.600 -0.076 0.000 1.109 50 S CA -0.033 58.105 58.200 -0.104 0.000 0.878 50 S CB 2.035 65.066 63.200 -0.282 0.000 1.307 50 S HN 0.998 nan 8.310 nan 0.000 0.592 51 G N -1.204 107.378 108.800 -0.363 0.000 2.361 51 G HA2 0.524 4.482 3.960 -0.004 0.000 0.299 51 G HA3 0.524 4.482 3.960 -0.004 0.000 0.299 51 G C -0.603 174.365 174.900 0.114 0.000 1.544 51 G CA 0.148 45.255 45.100 0.012 0.000 0.860 51 G HN 1.351 nan 8.290 nan 0.000 0.610 52 G N -1.489 107.470 108.800 0.266 0.000 2.356 52 G HA2 0.721 4.678 3.960 -0.004 0.000 0.294 52 G HA3 0.721 4.678 3.960 -0.004 0.000 0.294 52 G C 0.133 175.171 174.900 0.231 0.000 1.423 52 G CA 0.356 45.649 45.100 0.322 0.000 0.806 52 G HN 1.738 nan 8.290 nan 0.000 0.527 53 G N 0.073 108.970 108.800 0.161 0.000 2.491 53 G HA2 0.462 4.419 3.960 -0.004 0.000 0.238 53 G HA3 0.462 4.419 3.960 -0.004 0.000 0.238 53 G C 0.644 175.637 174.900 0.155 0.000 1.277 53 G CA 0.741 45.903 45.100 0.103 0.000 0.851 53 G HN 0.989 nan 8.290 nan 0.000 0.573 54 S N -0.487 115.263 115.700 0.084 0.000 2.596 54 S HA 0.483 4.951 4.470 -0.004 0.000 0.260 54 S C 1.483 176.123 174.600 0.067 0.000 1.336 54 S CA 0.817 59.057 58.200 0.066 0.000 0.993 54 S CB 1.082 64.284 63.200 0.005 0.000 0.923 54 S HN 1.973 nan 8.310 nan 0.000 0.567 55 G N 0.713 109.547 108.800 0.056 0.000 2.184 55 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.206 55 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.206 55 G C 0.013 175.081 174.900 0.280 0.000 0.995 55 G CA 0.064 45.215 45.100 0.084 0.000 0.651 55 G HN 0.677 nan 8.290 nan 0.000 0.511 56 N N 0.329 119.158 118.700 0.214 0.000 2.197 56 N HA 0.334 5.072 4.740 -0.004 0.000 0.228 56 N C -0.224 175.337 175.510 0.085 0.000 1.212 56 N CA -0.431 52.718 53.050 0.164 0.000 0.883 56 N CB 0.655 39.234 38.487 0.153 0.000 1.107 56 N HN 0.352 nan 8.380 nan 0.000 0.519 57 E N 1.740 121.975 120.200 0.058 0.000 2.568 57 E HA -0.069 4.278 4.350 -0.004 0.000 0.262 57 E C -1.539 175.048 176.600 -0.022 0.000 0.961 57 E CA -0.556 55.844 56.400 0.001 0.000 0.945 57 E CB 0.478 30.172 29.700 -0.010 0.000 0.924 57 E HN 0.203 nan 8.360 nan 0.000 0.467 58 P HA -0.033 nan 4.420 nan 0.000 0.255 58 P C -0.120 177.033 177.300 -0.246 0.000 1.248 58 P CA 0.334 63.301 63.100 -0.222 0.000 0.807 58 P CB 0.362 31.822 31.700 -0.399 0.000 1.150 59 M N 0.917 120.518 119.600 0.002 0.000 2.194 59 M HA 0.078 4.556 4.480 -0.004 0.000 0.347 59 M C 0.748 177.034 176.300 -0.023 0.000 1.439 59 M CA 0.205 55.516 55.300 0.018 0.000 1.131 59 M CB 0.311 32.870 32.600 -0.067 0.000 1.733 59 M HN 0.001 nan 8.290 nan 0.000 0.467 60 H N 2.376 121.545 119.070 0.164 0.000 2.885 60 H HA 0.078 4.632 4.556 -0.004 0.000 0.260 60 H C 1.723 177.117 175.328 0.109 0.000 0.985 60 H CA 0.363 56.549 56.048 0.229 0.000 1.210 60 H CB 0.428 30.323 29.762 0.221 0.000 1.466 60 H HN 0.788 nan 8.280 nan 0.000 0.493 61 C N 1.020 120.405 119.300 0.142 0.000 2.411 61 C HA -0.084 4.374 4.460 -0.004 0.000 0.279 61 C C 2.904 177.840 174.990 -0.089 0.000 1.288 61 C CA 1.344 60.392 59.018 0.049 0.000 1.764 61 C CB -1.331 26.434 27.740 0.042 0.000 1.974 61 C HN 0.674 nan 8.230 nan 0.000 0.498 62 G N -1.472 107.174 108.800 -0.257 0.000 2.498 62 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.219 62 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.219 62 G C 0.943 175.542 174.900 -0.502 0.000 1.119 62 G CA 0.549 45.365 45.100 -0.473 0.000 0.766 62 G HN 0.712 nan 8.290 nan 0.000 0.552 63 Y N -0.172 120.134 120.300 0.010 0.000 2.555 63 Y HA 0.439 4.987 4.550 -0.003 0.000 0.259 63 Y C 0.746 176.644 175.900 -0.003 0.000 1.179 63 Y CA -0.954 57.149 58.100 0.004 0.000 1.230 63 Y CB 0.420 38.909 38.460 0.050 0.000 1.146 63 Y HN -0.008 nan 8.280 nan 0.000 0.526 64 I N 1.173 121.789 120.570 0.077 0.000 2.371 64 I HA 0.504 4.671 4.170 -0.004 0.000 0.290 64 I C 0.714 176.842 176.117 0.019 0.000 1.028 64 I CA 0.305 61.640 61.300 0.057 0.000 1.345 64 I CB 0.648 38.680 38.000 0.053 0.000 1.407 64 I HN 0.304 nan 8.210 nan 0.000 0.501 65 G N 4.774 113.588 108.800 0.024 0.000 2.368 65 G HA2 -0.004 3.953 3.960 -0.004 0.000 0.302 65 G HA3 -0.004 3.953 3.960 -0.004 0.000 0.302 65 G C -1.406 173.496 174.900 0.003 0.000 1.329 65 G CA -0.902 44.207 45.100 0.015 0.000 0.935 65 G HN 0.554 nan 8.290 nan 0.000 0.590 66 Q N 0.018 119.832 119.800 0.024 0.000 2.255 66 Q HA 0.405 4.743 4.340 -0.004 0.000 0.280 66 Q C 1.360 177.315 176.000 -0.076 0.000 1.068 66 Q CA 1.765 57.576 55.803 0.013 0.000 0.911 66 Q CB 0.044 28.842 28.738 0.099 0.000 1.157 66 Q HN 2.453 nan 8.270 nan 0.000 0.380 67 G N 2.924 111.675 108.800 -0.082 0.000 2.157 67 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.239 67 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.239 67 G C -0.212 174.605 174.900 -0.139 0.000 0.982 67 G CA 0.423 45.439 45.100 -0.140 0.000 0.650 67 G HN 0.643 nan 8.290 nan 0.000 0.527 68 M N -1.396 118.154 119.600 -0.083 0.000 2.262 68 M HA 0.631 5.109 4.480 -0.004 0.000 0.503 68 M C -0.414 175.887 176.300 0.002 0.000 2.129 68 M CA -0.568 54.701 55.300 -0.050 0.000 0.869 68 M CB 0.342 32.913 32.600 -0.049 0.000 3.765 68 M HN 0.007 nan 8.290 nan 0.000 0.742 69 L N 1.118 122.369 121.223 0.048 0.000 2.439 69 L HA 0.229 4.567 4.340 -0.004 0.000 0.269 69 L C 0.718 177.617 176.870 0.049 0.000 1.179 69 L CA -0.280 54.599 54.840 0.064 0.000 0.828 69 L CB 0.928 43.058 42.059 0.118 0.000 1.106 69 L HN 0.661 nan 8.230 nan 0.000 0.467 70 S N 0.480 116.204 115.700 0.040 0.000 2.458 70 S HA 0.204 4.671 4.470 -0.004 0.000 0.223 70 S C 0.532 175.165 174.600 0.056 0.000 1.019 70 S CA 0.526 58.748 58.200 0.036 0.000 0.937 70 S CB 0.482 63.692 63.200 0.016 0.000 0.788 70 S HN 0.895 nan 8.310 nan 0.000 0.511 71 G N -0.230 108.607 108.800 0.062 0.000 2.623 71 G HA2 0.677 4.635 3.960 -0.004 0.000 0.290 71 G HA3 0.677 4.635 3.960 -0.004 0.000 0.290 71 G C -2.064 172.892 174.900 0.093 0.000 1.437 71 G CA -0.092 45.061 45.100 0.088 0.000 0.798 71 G HN 0.369 nan 8.290 nan 0.000 0.488 72 A N -1.112 121.780 122.820 0.121 0.000 2.549 72 A HA 0.645 4.962 4.320 -0.004 0.000 0.297 72 A C -0.931 176.733 177.584 0.132 0.000 1.061 72 A CA -0.482 51.626 52.037 0.117 0.000 0.690 72 A CB 1.259 20.357 19.000 0.163 0.000 1.287 72 A HN 1.389 nan 8.150 nan 0.000 0.402 73 C N 3.832 123.191 119.300 0.098 0.000 2.258 73 C HA 0.637 5.095 4.460 -0.004 0.000 0.321 73 C C -2.280 172.775 174.990 0.110 0.000 1.168 73 C CA -1.071 58.003 59.018 0.093 0.000 1.531 73 C CB 0.327 28.058 27.740 -0.015 0.000 2.095 73 C HN 0.657 nan 8.230 nan 0.000 0.449 74 P HA 0.416 nan 4.420 nan 0.000 0.281 74 P C -0.005 177.341 177.300 0.077 0.000 1.249 74 P CA 0.536 63.706 63.100 0.116 0.000 0.810 74 P CB 1.595 33.357 31.700 0.104 0.000 1.008 75 G N 1.272 110.113 108.800 0.068 0.000 2.887 75 G HA2 0.365 4.322 3.960 -0.004 0.000 0.277 75 G HA3 0.365 4.322 3.960 -0.004 0.000 0.277 75 G C -0.299 174.606 174.900 0.007 0.000 1.346 75 G CA -0.464 44.654 45.100 0.030 0.000 1.058 75 G HN 0.363 nan 8.290 nan 0.000 0.535 76 E N -0.509 119.679 120.200 -0.020 0.000 2.451 76 E HA 0.079 4.427 4.350 -0.004 0.000 0.256 76 E C 0.708 177.266 176.600 -0.069 0.000 1.294 76 E CA -0.243 56.129 56.400 -0.047 0.000 1.005 76 E CB 0.663 30.329 29.700 -0.056 0.000 0.990 76 E HN 0.245 nan 8.360 nan 0.000 0.505 77 I N 1.875 122.370 120.570 -0.126 0.000 2.741 77 I HA -0.202 3.966 4.170 -0.004 0.000 0.288 77 I C 0.341 176.354 176.117 -0.174 0.000 1.192 77 I CA 0.372 61.529 61.300 -0.238 0.000 1.426 77 I CB -0.395 37.383 38.000 -0.369 0.000 1.367 77 I HN 0.420 nan 8.210 nan 0.000 0.563 78 F N 2.815 122.670 119.950 -0.159 0.000 3.093 78 F HA -0.252 4.274 4.527 -0.003 0.000 0.283 78 F C 0.755 176.279 175.800 -0.459 0.000 0.848 78 F CA 0.561 58.334 58.000 -0.377 0.000 1.059 78 F CB -2.726 36.069 39.000 -0.343 0.000 1.191 78 F HN 0.432 nan 8.300 nan 0.000 0.514 79 T N -0.233 114.253 114.554 -0.113 0.000 2.841 79 T HA 0.549 4.897 4.350 -0.004 0.000 0.283 79 T C 0.234 174.898 174.700 -0.061 0.000 1.000 79 T CA -0.491 61.531 62.100 -0.130 0.000 0.977 79 T CB 1.956 70.763 68.868 -0.101 0.000 0.979 79 T HN 0.050 nan 8.240 nan 0.000 0.446 80 S N 4.604 120.278 115.700 -0.044 0.000 2.562 80 S HA 0.233 4.700 4.470 -0.004 0.000 0.281 80 S C -2.123 172.483 174.600 0.010 0.000 1.333 80 S CA -1.050 57.169 58.200 0.031 0.000 1.052 80 S CB -0.252 62.987 63.200 0.065 0.000 0.884 80 S HN 0.544 nan 8.310 nan 0.000 0.506 81 P HA 0.047 nan 4.420 nan 0.000 0.266 81 P C 0.188 177.440 177.300 -0.080 0.000 1.195 81 P CA -0.175 62.905 63.100 -0.034 0.000 0.768 81 P CB -0.052 31.608 31.700 -0.067 0.000 0.838 82 T N 0.193 114.709 114.554 -0.064 0.000 2.898 82 T HA 0.175 4.523 4.350 -0.004 0.000 0.301 82 T C -1.499 173.138 174.700 -0.105 0.000 1.049 82 T CA -1.479 60.581 62.100 -0.068 0.000 1.095 82 T CB -0.074 68.770 68.868 -0.041 0.000 0.976 82 T HN 0.307 nan 8.240 nan 0.000 0.539 83 P HA -0.059 nan 4.420 nan 0.000 0.226 83 P C 1.092 178.344 177.300 -0.079 0.000 1.153 83 P CA 0.795 63.820 63.100 -0.125 0.000 0.777 83 P CB 0.028 31.674 31.700 -0.091 0.000 0.794 84 D N 1.379 121.745 120.400 -0.055 0.000 2.123 84 D HA -0.207 4.431 4.640 -0.004 0.000 0.196 84 D C 1.572 177.880 176.300 0.014 0.000 0.992 84 D CA 1.388 55.383 54.000 -0.008 0.000 0.833 84 D CB -0.805 39.989 40.800 -0.010 0.000 0.954 84 D HN 0.168 nan 8.370 nan 0.000 0.455 85 K N 0.303 120.688 120.400 -0.026 0.000 2.020 85 K HA -0.089 4.229 4.320 -0.004 0.000 0.212 85 K C 2.534 178.997 176.600 -0.227 0.000 1.050 85 K CA 1.454 57.712 56.287 -0.047 0.000 0.929 85 K CB -0.212 32.280 32.500 -0.013 0.000 0.714 85 K HN 0.244 nan 8.250 nan 0.000 0.443 86 I N 0.121 120.553 120.570 -0.232 0.000 2.202 86 I HA -0.250 3.917 4.170 -0.004 0.000 0.242 86 I C 2.304 178.287 176.117 -0.224 0.000 1.091 86 I CA 1.027 62.145 61.300 -0.303 0.000 1.368 86 I CB -0.291 37.416 38.000 -0.488 0.000 1.058 86 I HN 0.061 nan 8.210 nan 0.000 0.410 87 F N 2.153 121.951 119.950 -0.254 0.000 2.069 87 F HA -0.250 4.275 4.527 -0.004 0.000 0.298 87 F C 2.592 178.249 175.800 -0.238 0.000 1.113 87 F CA 1.813 59.692 58.000 -0.201 0.000 1.214 87 F CB -0.146 38.766 39.000 -0.146 0.000 0.978 87 F HN -0.030 nan 8.300 nan 0.000 0.474 88 E N -0.397 119.700 120.200 -0.172 0.000 2.106 88 E HA -0.223 4.125 4.350 -0.004 0.000 0.192 88 E C 2.465 178.646 176.600 -0.698 0.000 0.984 88 E CA 1.194 57.401 56.400 -0.322 0.000 0.806 88 E CB -1.241 28.409 29.700 -0.084 0.000 0.750 88 E HN 0.557 nan 8.360 nan 0.000 0.458 89 C N 0.743 119.426 119.300 -1.028 0.000 2.446 89 C HA 0.058 4.516 4.460 -0.004 0.000 0.277 89 C C 2.837 177.528 174.990 -0.498 0.000 1.275 89 C CA 1.112 59.479 59.018 -1.086 0.000 1.727 89 C CB -0.919 26.286 27.740 -0.891 0.000 2.010 89 C HN 0.444 nan 8.230 nan 0.000 0.486 90 A N 0.382 122.956 122.820 -0.410 0.000 1.902 90 A HA -0.112 4.205 4.320 -0.004 0.000 0.217 90 A C 2.266 179.661 177.584 -0.315 0.000 1.181 90 A CA 1.960 53.818 52.037 -0.298 0.000 0.623 90 A CB -0.628 18.214 19.000 -0.264 0.000 0.818 90 A HN 0.569 nan 8.150 nan 0.000 0.443 91 M N -0.982 118.360 119.600 -0.430 0.000 2.149 91 M HA -0.191 4.287 4.480 -0.004 0.000 0.261 91 M C 2.306 178.471 176.300 -0.225 0.000 1.064 91 M CA 2.073 57.154 55.300 -0.365 0.000 1.102 91 M CB -1.083 31.246 32.600 -0.452 0.000 1.369 91 M HN 0.643 nan 8.290 nan 0.000 0.408 92 Q N 0.484 120.151 119.800 -0.221 0.000 2.119 92 Q HA -0.087 4.251 4.340 -0.004 0.000 0.201 92 Q C 1.744 177.695 176.000 -0.081 0.000 0.972 92 Q CA 1.598 57.329 55.803 -0.120 0.000 0.847 92 Q CB -0.113 28.559 28.738 -0.110 0.000 0.903 92 Q HN 0.489 nan 8.270 nan 0.000 0.433 93 V N -2.153 117.697 119.914 -0.106 0.000 3.506 93 V HA 0.121 4.238 4.120 -0.004 0.000 0.263 93 V C 0.512 176.568 176.094 -0.063 0.000 1.203 93 V CA 0.381 62.645 62.300 -0.060 0.000 1.133 93 V CB -0.345 31.449 31.823 -0.049 0.000 0.802 93 V HN 0.141 nan 8.190 nan 0.000 0.459 94 D N 2.437 122.782 120.400 -0.092 0.000 2.389 94 D HA 0.226 4.864 4.640 -0.004 0.000 0.263 94 D C 1.223 177.485 176.300 -0.063 0.000 1.255 94 D CA 0.941 54.889 54.000 -0.087 0.000 0.914 94 D CB 1.111 41.841 40.800 -0.116 0.000 1.116 94 D HN 0.348 nan 8.370 nan 0.000 0.502 95 G N 2.233 111.003 108.800 -0.049 0.000 3.284 95 G HA2 0.372 4.330 3.960 -0.004 0.000 0.236 95 G HA3 0.372 4.330 3.960 -0.004 0.000 0.236 95 G C 1.058 175.935 174.900 -0.038 0.000 1.158 95 G CA 0.115 45.193 45.100 -0.036 0.000 0.774 95 G HN 0.876 nan 8.290 nan 0.000 0.545 96 G N 0.117 108.887 108.800 -0.050 0.000 2.179 96 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.220 96 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.220 96 G C 0.653 175.520 174.900 -0.054 0.000 0.990 96 G CA 0.285 45.355 45.100 -0.050 0.000 0.646 96 G HN 0.386 nan 8.290 nan 0.000 0.517 97 E N 0.360 120.525 120.200 -0.058 0.000 2.583 97 E HA 0.453 4.801 4.350 -0.004 0.000 0.213 97 E C 1.144 177.691 176.600 -0.089 0.000 0.989 97 E CA 0.642 57.005 56.400 -0.062 0.000 0.991 97 E CB 0.825 30.501 29.700 -0.041 0.000 1.040 97 E HN 1.788 nan 8.360 nan 0.000 0.481 98 G N 0.411 109.150 108.800 -0.102 0.000 2.662 98 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.686 98 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.686 98 G C -0.720 174.125 174.900 -0.091 0.000 1.271 98 G CA -0.582 44.441 45.100 -0.127 0.000 0.816 98 G HN 0.019 nan 8.290 nan 0.000 0.608 99 V N 0.873 120.735 119.914 -0.087 0.000 2.540 99 V HA 0.706 4.824 4.120 -0.004 0.000 0.302 99 V C 0.066 176.150 176.094 -0.018 0.000 1.035 99 V CA -0.784 61.483 62.300 -0.055 0.000 0.873 99 V CB 1.584 33.363 31.823 -0.074 0.000 0.992 99 V HN 1.091 nan 8.190 nan 0.000 0.428 100 L N 6.211 127.437 121.223 0.004 0.000 2.280 100 L HA 0.575 4.913 4.340 -0.004 0.000 0.287 100 L C -0.631 176.268 176.870 0.049 0.000 1.023 100 L CA 0.073 54.934 54.840 0.035 0.000 0.819 100 L CB 1.022 43.097 42.059 0.027 0.000 1.212 100 L HN 0.545 nan 8.230 nan 0.000 0.420 101 L N 6.773 128.045 121.223 0.081 0.000 2.257 101 L HA 0.433 4.771 4.340 -0.004 0.000 0.290 101 L C -0.331 176.532 176.870 -0.012 0.000 1.044 101 L CA -0.335 54.556 54.840 0.084 0.000 0.810 101 L CB 1.017 43.200 42.059 0.207 0.000 1.193 101 L HN 0.551 nan 8.230 nan 0.000 0.425 102 I N 5.321 125.837 120.570 -0.091 0.000 2.297 102 I HA 0.303 4.471 4.170 -0.004 0.000 0.291 102 I C -0.142 175.760 176.117 -0.358 0.000 1.033 102 I CA -0.145 61.079 61.300 -0.126 0.000 1.253 102 I CB 0.803 38.780 38.000 -0.039 0.000 1.396 102 I HN 0.463 nan 8.210 nan 0.000 0.476 103 I N 6.858 127.220 120.570 -0.346 0.000 2.378 103 I HA 0.334 4.501 4.170 -0.004 0.000 0.291 103 I C 0.004 176.035 176.117 -0.143 0.000 0.992 103 I CA -0.839 60.179 61.300 -0.470 0.000 1.154 103 I CB 1.125 38.869 38.000 -0.426 0.000 1.315 103 I HN 0.426 nan 8.210 nan 0.000 0.448 104 K N 3.564 123.952 120.400 -0.020 0.000 2.218 104 K HA 0.155 4.472 4.320 -0.004 0.000 0.276 104 K C 0.077 176.674 176.600 -0.005 0.000 1.022 104 K CA -0.671 55.664 56.287 0.079 0.000 0.946 104 K CB 0.629 33.320 32.500 0.320 0.000 1.000 104 K HN 0.372 nan 8.250 nan 0.000 0.468 105 N N 2.988 121.558 118.700 -0.216 0.000 2.744 105 N HA -0.002 4.736 4.740 -0.004 0.000 0.290 105 N C -1.694 173.451 175.510 -0.607 0.000 1.206 105 N CA 0.418 53.288 53.050 -0.301 0.000 1.119 105 N CB -0.405 37.929 38.487 -0.255 0.000 1.449 105 N HN 0.342 nan 8.380 nan 0.000 0.514 106 Y N -1.214 119.132 120.300 0.077 0.000 2.512 106 Y HA 0.195 4.743 4.550 -0.003 0.000 0.348 106 Y C 1.845 177.796 175.900 0.085 0.000 0.990 106 Y CA -0.948 57.222 58.100 0.117 0.000 1.033 106 Y CB 1.514 40.085 38.460 0.185 0.000 1.259 106 Y HN 0.264 nan 8.280 nan 0.000 0.461 107 T N -2.580 112.113 114.554 0.232 0.000 2.867 107 T HA -0.088 4.260 4.350 -0.004 0.000 0.268 107 T C 1.906 176.671 174.700 0.109 0.000 1.057 107 T CA 1.396 63.572 62.100 0.125 0.000 1.136 107 T CB -0.590 68.339 68.868 0.102 0.000 0.874 107 T HN 0.879 nan 8.240 nan 0.000 0.466 108 G N 1.094 109.971 108.800 0.128 0.000 2.408 108 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.217 108 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.217 108 G C 1.285 176.266 174.900 0.136 0.000 1.150 108 G CA 0.864 46.016 45.100 0.087 0.000 0.776 108 G HN 0.468 nan 8.290 nan 0.000 0.542 109 D N 0.683 121.213 120.400 0.217 0.000 2.084 109 D HA -0.073 4.565 4.640 -0.004 0.000 0.196 109 D C 2.641 179.131 176.300 0.317 0.000 0.985 109 D CA 0.272 54.469 54.000 0.329 0.000 0.826 109 D CB -0.172 40.833 40.800 0.342 0.000 0.978 109 D HN 0.115 nan 8.370 nan 0.000 0.456 110 I N 0.900 121.569 120.570 0.165 0.000 2.113 110 I HA -0.243 3.924 4.170 -0.004 0.000 0.242 110 I C 2.405 178.554 176.117 0.054 0.000 1.064 110 I CA 0.935 62.274 61.300 0.065 0.000 1.320 110 I CB -1.045 36.942 38.000 -0.022 0.000 1.028 110 I HN 0.124 nan 8.210 nan 0.000 0.406 111 L N 1.019 122.268 121.223 0.043 0.000 1.971 111 L HA -0.247 4.091 4.340 -0.004 0.000 0.215 111 L C 2.282 179.175 176.870 0.039 0.000 1.072 111 L CA 2.055 56.903 54.840 0.012 0.000 0.758 111 L CB -1.590 40.478 42.059 0.016 0.000 0.889 111 L HN 0.324 nan 8.230 nan 0.000 0.433 112 N N -1.011 117.728 118.700 0.066 0.000 2.216 112 N HA -0.129 4.609 4.740 -0.004 0.000 0.183 112 N C 1.780 177.280 175.510 -0.017 0.000 1.017 112 N CA 1.030 54.080 53.050 0.000 0.000 0.861 112 N CB -0.420 38.041 38.487 -0.044 0.000 0.986 112 N HN 0.236 nan 8.380 nan 0.000 0.428 113 F N 1.686 121.657 119.950 0.035 0.000 2.234 113 F HA 0.008 4.533 4.527 -0.003 0.000 0.299 113 F C 2.196 178.064 175.800 0.114 0.000 1.087 113 F CA 0.801 58.840 58.000 0.063 0.000 1.340 113 F CB -0.054 38.990 39.000 0.074 0.000 1.031 113 F HN 0.080 nan 8.300 nan 0.000 0.500 114 E N -0.533 119.815 120.200 0.247 0.000 2.106 114 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 114 E C 2.122 178.892 176.600 0.284 0.000 0.984 114 E CA 1.656 58.205 56.400 0.248 0.000 0.806 114 E CB -0.335 29.220 29.700 -0.241 0.000 0.750 114 E HN 0.309 nan 8.360 nan 0.000 0.458 115 T N 1.154 115.783 114.554 0.125 0.000 2.622 115 T HA -0.216 4.132 4.350 -0.004 0.000 0.266 115 T C 2.022 176.756 174.700 0.056 0.000 1.047 115 T CA 1.575 63.721 62.100 0.075 0.000 1.159 115 T CB -0.288 68.588 68.868 0.013 0.000 0.863 115 T HN 0.265 nan 8.240 nan 0.000 0.422 116 A N 1.235 124.081 122.820 0.043 0.000 1.855 116 A HA -0.116 4.202 4.320 -0.004 0.000 0.215 116 A C 2.578 180.196 177.584 0.057 0.000 1.191 116 A CA 2.197 54.270 52.037 0.058 0.000 0.613 116 A CB -1.408 17.584 19.000 -0.014 0.000 0.829 116 A HN 0.488 nan 8.150 nan 0.000 0.442 117 T N -0.278 114.293 114.554 0.029 0.000 2.624 117 T HA -0.254 4.094 4.350 -0.004 0.000 0.268 117 T C 1.836 176.245 174.700 -0.485 0.000 1.041 117 T CA 1.890 63.892 62.100 -0.163 0.000 1.159 117 T CB -0.348 68.484 68.868 -0.059 0.000 0.863 117 T HN 0.681 nan 8.240 nan 0.000 0.434 118 E N 0.150 120.090 120.200 -0.434 0.000 2.077 118 E HA -0.076 4.271 4.350 -0.004 0.000 0.193 118 E C 2.190 178.681 176.600 -0.182 0.000 0.989 118 E CA 0.711 56.782 56.400 -0.548 0.000 0.800 118 E CB -0.168 29.477 29.700 -0.092 0.000 0.746 118 E HN 0.373 nan 8.360 nan 0.000 0.452 119 L N 0.538 121.736 121.223 -0.041 0.000 2.109 119 L HA -0.119 4.218 4.340 -0.004 0.000 0.207 119 L C 2.296 179.292 176.870 0.210 0.000 1.086 119 L CA 0.670 55.546 54.840 0.059 0.000 0.760 119 L CB -0.131 41.916 42.059 -0.020 0.000 0.910 119 L HN 0.300 nan 8.230 nan 0.000 0.437 120 L N -0.873 120.452 121.223 0.170 0.000 2.017 120 L HA -0.310 4.028 4.340 -0.004 0.000 0.208 120 L C 2.549 179.418 176.870 -0.002 0.000 1.073 120 L CA 1.572 56.443 54.840 0.052 0.000 0.745 120 L CB -0.668 41.335 42.059 -0.093 0.000 0.894 120 L HN 0.362 nan 8.230 nan 0.000 0.432 121 H N 0.150 119.134 119.070 -0.144 0.000 2.290 121 H HA -0.215 4.339 4.556 -0.004 0.000 0.298 121 H C 1.809 177.161 175.328 0.041 0.000 1.087 121 H CA 2.148 58.173 56.048 -0.039 0.000 1.291 121 H CB 0.011 29.772 29.762 -0.002 0.000 1.369 121 H HN 0.236 nan 8.280 nan 0.000 0.492 122 D N -0.597 119.873 120.400 0.118 0.000 2.263 122 D HA -0.075 4.563 4.640 -0.004 0.000 0.208 122 D C 1.557 177.875 176.300 0.031 0.000 0.971 122 D CA 1.101 55.152 54.000 0.084 0.000 0.867 122 D CB -0.104 40.771 40.800 0.124 0.000 0.929 122 D HN 0.357 nan 8.370 nan 0.000 0.492 123 S N -1.123 114.608 115.700 0.051 0.000 2.575 123 S HA 0.317 4.785 4.470 -0.004 0.000 0.215 123 S C 1.543 176.132 174.600 -0.018 0.000 0.966 123 S CA 0.419 58.655 58.200 0.060 0.000 0.911 123 S CB 1.040 64.353 63.200 0.187 0.000 0.780 123 S HN 0.411 nan 8.310 nan 0.000 0.514 124 G N 0.850 109.601 108.800 -0.081 0.000 2.163 124 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.213 124 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.213 124 G C -0.018 174.810 174.900 -0.121 0.000 0.991 124 G CA -0.246 44.789 45.100 -0.108 0.000 0.653 124 G HN 0.377 nan 8.290 nan 0.000 0.518 125 V N 1.068 120.906 119.914 -0.126 0.000 2.465 125 V HA 0.444 4.561 4.120 -0.004 0.000 0.279 125 V C 0.868 176.896 176.094 -0.110 0.000 1.045 125 V CA -0.561 61.662 62.300 -0.129 0.000 0.938 125 V CB 1.634 33.361 31.823 -0.159 0.000 0.986 125 V HN 0.352 nan 8.190 nan 0.000 0.467 126 K N 3.809 124.127 120.400 -0.137 0.000 2.363 126 K HA 0.450 4.768 4.320 -0.004 0.000 0.289 126 K C -0.913 175.577 176.600 -0.183 0.000 1.063 126 K CA 0.050 56.211 56.287 -0.209 0.000 0.967 126 K CB 0.763 33.076 32.500 -0.312 0.000 0.987 126 K HN 0.527 nan 8.250 nan 0.000 0.473 127 V N 3.334 123.205 119.914 -0.073 0.000 2.841 127 V HA 0.600 4.718 4.120 -0.004 0.000 0.310 127 V C -0.950 175.269 176.094 0.209 0.000 1.090 127 V CA -0.208 62.098 62.300 0.010 0.000 0.930 127 V CB 2.260 34.054 31.823 -0.049 0.000 1.014 127 V HN 0.967 nan 8.190 nan 0.000 0.425 128 T N 2.872 117.542 114.554 0.194 0.000 2.645 128 T HA 0.782 5.129 4.350 -0.004 0.000 0.300 128 T C -0.892 173.956 174.700 0.247 0.000 1.210 128 T CA 0.339 62.629 62.100 0.316 0.000 1.034 128 T CB 1.944 71.034 68.868 0.370 0.000 1.537 128 T HN 1.247 nan 8.240 nan 0.000 0.492 129 T N -0.713 114.026 114.554 0.308 0.000 2.916 129 T HA 0.754 5.102 4.350 -0.004 0.000 0.305 129 T C -1.424 173.476 174.700 0.334 0.000 1.119 129 T CA -0.646 61.646 62.100 0.320 0.000 1.008 129 T CB 1.384 70.523 68.868 0.453 0.000 1.129 129 T HN 0.502 nan 8.240 nan 0.000 0.480 130 V N 1.916 121.976 119.914 0.244 0.000 2.588 130 V HA 0.631 4.748 4.120 -0.004 0.000 0.304 130 V C -0.449 175.776 176.094 0.219 0.000 1.042 130 V CA -0.821 61.628 62.300 0.249 0.000 0.877 130 V CB 1.949 33.827 31.823 0.093 0.000 0.996 130 V HN 0.942 nan 8.190 nan 0.000 0.425 131 V N 5.438 125.528 119.914 0.294 0.000 2.435 131 V HA 0.516 4.633 4.120 -0.004 0.000 0.290 131 V C -0.340 175.799 176.094 0.076 0.000 1.030 131 V CA -0.607 61.756 62.300 0.106 0.000 0.881 131 V CB 1.829 33.664 31.823 0.019 0.000 0.983 131 V HN 0.579 nan 8.190 nan 0.000 0.445 132 I N 4.893 125.471 120.570 0.014 0.000 2.336 132 I HA 0.456 4.624 4.170 -0.004 0.000 0.292 132 I C -0.133 175.952 176.117 -0.054 0.000 0.991 132 I CA -0.676 60.622 61.300 -0.003 0.000 1.227 132 I CB 1.401 39.406 38.000 0.009 0.000 1.366 132 I HN 0.832 nan 8.210 nan 0.000 0.466 133 D N 3.870 124.236 120.400 -0.056 0.000 3.060 133 D HA 0.061 4.699 4.640 -0.004 0.000 0.326 133 D C 0.227 176.452 176.300 -0.124 0.000 1.253 133 D CA -0.388 53.551 54.000 -0.101 0.000 0.737 133 D CB 0.082 40.853 40.800 -0.048 0.000 1.260 133 D HN 0.465 nan 8.370 nan 0.000 0.542 134 D N -1.288 119.037 120.400 -0.125 0.000 2.333 134 D HA -0.081 4.557 4.640 -0.004 0.000 0.208 134 D C 0.121 176.333 176.300 -0.147 0.000 0.984 134 D CA -0.093 53.823 54.000 -0.140 0.000 0.873 134 D CB 0.074 40.806 40.800 -0.112 0.000 0.935 134 D HN 0.180 nan 8.370 nan 0.000 0.521 135 D N 1.478 121.785 120.400 -0.156 0.000 2.382 135 D HA -0.025 4.613 4.640 -0.004 0.000 0.259 135 D C 1.577 177.759 176.300 -0.195 0.000 1.224 135 D CA -0.169 53.738 54.000 -0.155 0.000 0.894 135 D CB 1.541 42.252 40.800 -0.149 0.000 1.127 135 D HN -0.022 nan 8.370 nan 0.000 0.487 136 V N 2.633 122.451 119.914 -0.159 0.000 3.306 136 V HA 0.112 4.230 4.120 -0.004 0.000 0.264 136 V C 1.836 177.839 176.094 -0.152 0.000 1.149 136 V CA 1.081 63.282 62.300 -0.166 0.000 1.143 136 V CB -0.401 31.372 31.823 -0.083 0.000 0.767 136 V HN 0.482 nan 8.190 nan 0.000 0.476 137 A N 0.773 123.504 122.820 -0.148 0.000 1.858 137 A HA 0.181 4.499 4.320 -0.004 0.000 0.216 137 A C 1.244 178.775 177.584 -0.089 0.000 1.190 137 A CA 2.093 54.060 52.037 -0.117 0.000 0.617 137 A CB -0.424 18.481 19.000 -0.159 0.000 0.827 137 A HN 0.603 nan 8.150 nan 0.000 0.443 138 V N -0.954 118.893 119.914 -0.111 0.000 3.040 138 V HA 0.414 4.532 4.120 -0.004 0.000 0.312 138 V C -0.355 175.672 176.094 -0.111 0.000 1.115 138 V CA -1.024 61.224 62.300 -0.087 0.000 0.998 138 V CB 1.988 33.770 31.823 -0.068 0.000 1.042 138 V HN 0.407 nan 8.190 nan 0.000 0.433 139 K N 1.634 121.991 120.400 -0.072 0.000 2.244 139 K HA 0.387 4.704 4.320 -0.004 0.000 0.260 139 K C -1.189 175.390 176.600 -0.035 0.000 0.951 139 K CA -0.306 55.951 56.287 -0.050 0.000 0.826 139 K CB 0.973 33.474 32.500 0.001 0.000 1.108 139 K HN 0.835 nan 8.250 nan 0.000 0.433 140 D N 1.699 122.078 120.400 -0.035 0.000 2.990 140 D HA -0.150 4.488 4.640 -0.004 0.000 0.245 140 D C -0.120 176.154 176.300 -0.043 0.000 1.120 140 D CA 0.764 54.746 54.000 -0.030 0.000 0.838 140 D CB -1.009 39.780 40.800 -0.018 0.000 1.000 140 D HN 0.504 nan 8.370 nan 0.000 0.420 141 S N -0.770 114.897 115.700 -0.055 0.000 2.502 141 S HA 0.328 4.796 4.470 -0.004 0.000 0.251 141 S C 1.996 176.530 174.600 -0.111 0.000 1.254 141 S CA -0.426 57.725 58.200 -0.081 0.000 0.989 141 S CB 0.547 63.704 63.200 -0.071 0.000 1.015 141 S HN 0.366 nan 8.310 nan 0.000 0.529 142 L N -0.480 120.597 121.223 -0.243 0.000 2.072 142 L HA 0.013 4.351 4.340 -0.004 0.000 0.205 142 L C 0.705 177.408 176.870 -0.279 0.000 1.079 142 L CA 1.319 55.901 54.840 -0.430 0.000 0.752 142 L CB -0.352 41.147 42.059 -0.933 0.000 0.906 142 L HN 0.699 nan 8.230 nan 0.000 0.436 143 Y N -1.365 119.009 120.300 0.124 0.000 2.716 143 Y HA 0.306 4.854 4.550 -0.003 0.000 0.260 143 Y C -0.018 176.003 175.900 0.201 0.000 1.141 143 Y CA -0.600 57.597 58.100 0.162 0.000 1.168 143 Y CB 0.720 39.291 38.460 0.185 0.000 1.189 143 Y HN -0.129 nan 8.280 nan 0.000 0.549 144 T N 1.198 115.861 114.554 0.181 0.000 2.993 144 T HA 0.641 4.989 4.350 -0.004 0.000 0.312 144 T C -0.774 173.932 174.700 0.010 0.000 1.115 144 T CA -0.715 61.423 62.100 0.064 0.000 1.027 144 T CB 1.716 70.560 68.868 -0.040 0.000 1.116 144 T HN 0.187 nan 8.240 nan 0.000 0.464 145 A N 2.142 124.954 122.820 -0.013 0.000 2.253 145 A HA 0.866 5.183 4.320 -0.004 0.000 0.316 145 A C 0.967 178.531 177.584 -0.033 0.000 1.327 145 A CA 0.450 52.473 52.037 -0.023 0.000 0.917 145 A CB -0.428 18.557 19.000 -0.025 0.000 1.162 145 A HN 1.631 nan 8.150 nan 0.000 0.535 146 G N 2.472 111.264 108.800 -0.013 0.000 2.513 146 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.227 146 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.227 146 G C -0.224 174.649 174.900 -0.044 0.000 1.176 146 G CA -0.338 44.785 45.100 0.038 0.000 0.967 146 G HN 0.925 nan 8.290 nan 0.000 0.587 147 R N 0.576 121.022 120.500 -0.090 0.000 2.474 147 R HA 0.565 4.903 4.340 -0.004 0.000 0.295 147 R C 0.376 176.530 176.300 -0.242 0.000 0.980 147 R CA -0.772 55.193 56.100 -0.225 0.000 0.934 147 R CB 1.237 31.300 30.300 -0.394 0.000 1.101 147 R HN 0.521 nan 8.270 nan 0.000 0.469 148 R N 0.438 120.777 120.500 -0.269 0.000 2.491 148 R HA 0.111 4.449 4.340 -0.004 0.000 0.283 148 R C 0.475 176.583 176.300 -0.320 0.000 1.072 148 R CA -0.095 55.765 56.100 -0.401 0.000 1.048 148 R CB 0.615 30.791 30.300 -0.207 0.000 0.983 148 R HN 0.698 nan 8.270 nan 0.000 0.450 149 G N 2.051 110.594 108.800 -0.429 0.000 2.351 149 G HA2 0.392 4.350 3.960 -0.004 0.000 0.287 149 G HA3 0.392 4.350 3.960 -0.004 0.000 0.287 149 G C 0.200 175.132 174.900 0.054 0.000 1.159 149 G CA -0.429 44.595 45.100 -0.127 0.000 0.929 149 G HN 0.444 nan 8.290 nan 0.000 0.435 150 V N 0.501 120.421 119.914 0.010 0.000 5.269 150 V HA 0.816 4.933 4.120 -0.004 0.000 0.294 150 V C 1.931 178.034 176.094 0.015 0.000 1.520 150 V CA 0.139 62.448 62.300 0.015 0.000 0.796 150 V CB 0.523 32.329 31.823 -0.029 0.000 1.354 150 V HN 0.742 nan 8.190 nan 0.000 0.438 151 A N 0.025 122.852 122.820 0.012 0.000 2.084 151 A HA -0.193 4.125 4.320 -0.004 0.000 0.221 151 A C 1.782 179.371 177.584 0.009 0.000 1.161 151 A CA 2.517 54.572 52.037 0.029 0.000 0.653 151 A CB -1.420 17.613 19.000 0.054 0.000 0.802 151 A HN 0.957 nan 8.150 nan 0.000 0.457 152 N N -0.393 118.303 118.700 -0.008 0.000 2.453 152 N HA -0.084 4.654 4.740 -0.004 0.000 0.183 152 N C 1.465 176.969 175.510 -0.011 0.000 1.041 152 N CA 1.579 54.617 53.050 -0.019 0.000 0.900 152 N CB -0.447 38.014 38.487 -0.043 0.000 0.961 152 N HN 0.407 nan 8.380 nan 0.000 0.443 153 T N -0.649 113.906 114.554 0.002 0.000 2.699 153 T HA -0.141 4.206 4.350 -0.004 0.000 0.268 153 T C 1.883 176.568 174.700 -0.025 0.000 1.036 153 T CA 1.543 63.655 62.100 0.020 0.000 1.147 153 T CB -0.407 68.504 68.868 0.072 0.000 0.862 153 T HN 0.033 nan 8.240 nan 0.000 0.446 154 V N 1.637 121.503 119.914 -0.080 0.000 2.295 154 V HA -0.142 3.975 4.120 -0.004 0.000 0.246 154 V C 2.507 178.524 176.094 -0.127 0.000 1.049 154 V CA 1.590 63.749 62.300 -0.236 0.000 1.024 154 V CB -0.797 30.883 31.823 -0.238 0.000 0.648 154 V HN 0.461 nan 8.190 nan 0.000 0.447 155 L N -0.709 120.511 121.223 -0.005 0.000 2.093 155 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 155 L C 2.392 179.330 176.870 0.113 0.000 1.085 155 L CA 1.535 56.453 54.840 0.130 0.000 0.755 155 L CB -0.577 41.522 42.059 0.067 0.000 0.904 155 L HN 0.268 nan 8.230 nan 0.000 0.435 156 I N -0.161 120.433 120.570 0.041 0.000 2.315 156 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 156 I C 2.423 178.555 176.117 0.025 0.000 1.117 156 I CA 1.221 62.543 61.300 0.037 0.000 1.404 156 I CB -0.242 37.771 38.000 0.022 0.000 1.071 156 I HN 0.301 nan 8.210 nan 0.000 0.419 157 E N 0.798 120.994 120.200 -0.006 0.000 2.110 157 E HA -0.282 4.066 4.350 -0.004 0.000 0.193 157 E C 2.045 178.621 176.600 -0.040 0.000 0.988 157 E CA 1.176 57.565 56.400 -0.019 0.000 0.804 157 E CB -0.003 29.673 29.700 -0.039 0.000 0.745 157 E HN 0.237 nan 8.360 nan 0.000 0.458 158 K N 1.352 121.717 120.400 -0.058 0.000 2.001 158 K HA -0.132 4.186 4.320 -0.004 0.000 0.208 158 K C 1.912 178.502 176.600 -0.016 0.000 1.048 158 K CA 1.167 57.400 56.287 -0.089 0.000 0.932 158 K CB -0.325 32.093 32.500 -0.137 0.000 0.715 158 K HN 0.040 nan 8.250 nan 0.000 0.437 159 L N 0.004 121.282 121.223 0.091 0.000 2.017 159 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 159 L C 2.336 179.236 176.870 0.051 0.000 1.073 159 L CA 1.010 55.916 54.840 0.110 0.000 0.745 159 L CB -0.515 41.636 42.059 0.153 0.000 0.894 159 L HN -0.004 nan 8.230 nan 0.000 0.432 160 V N 0.223 120.158 119.914 0.034 0.000 2.427 160 V HA -0.179 3.939 4.120 -0.004 0.000 0.248 160 V C 2.643 178.739 176.094 0.004 0.000 1.051 160 V CA 1.870 64.181 62.300 0.019 0.000 1.048 160 V CB -1.315 30.519 31.823 0.017 0.000 0.666 160 V HN 0.574 nan 8.190 nan 0.000 0.456 161 G N -0.113 108.681 108.800 -0.010 0.000 2.440 161 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.218 161 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.218 161 G C 1.754 176.631 174.900 -0.038 0.000 1.154 161 G CA 1.142 46.224 45.100 -0.030 0.000 0.767 161 G HN 0.612 nan 8.290 nan 0.000 0.552 162 A N 0.994 123.791 122.820 -0.037 0.000 1.930 162 A HA 0.335 4.653 4.320 -0.004 0.000 0.217 162 A C 2.801 180.382 177.584 -0.006 0.000 1.175 162 A CA 2.131 54.149 52.037 -0.031 0.000 0.627 162 A CB -0.688 18.304 19.000 -0.013 0.000 0.815 162 A HN 0.764 nan 8.150 nan 0.000 0.443 163 A N -0.131 122.693 122.820 0.007 0.000 1.898 163 A HA 0.207 4.525 4.320 -0.004 0.000 0.216 163 A C 2.489 180.076 177.584 0.004 0.000 1.181 163 A CA 1.940 53.984 52.037 0.011 0.000 0.620 163 A CB -0.950 18.060 19.000 0.017 0.000 0.819 163 A HN 0.987 nan 8.150 nan 0.000 0.442 164 A N -0.230 122.590 122.820 -0.001 0.000 1.898 164 A HA -0.127 4.191 4.320 -0.004 0.000 0.216 164 A C 1.966 179.547 177.584 -0.006 0.000 1.181 164 A CA 2.093 54.128 52.037 -0.004 0.000 0.620 164 A CB -0.471 18.525 19.000 -0.005 0.000 0.819 164 A HN 0.516 nan 8.150 nan 0.000 0.442 165 E N 0.243 120.436 120.200 -0.011 0.000 2.153 165 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 165 E C 2.059 178.657 176.600 -0.004 0.000 0.988 165 E CA 1.494 57.887 56.400 -0.011 0.000 0.811 165 E CB -0.303 29.381 29.700 -0.025 0.000 0.746 165 E HN 0.567 nan 8.360 nan 0.000 0.466 166 R N -1.114 119.386 120.500 -0.001 0.000 2.189 166 R HA -0.054 4.284 4.340 -0.004 0.000 0.223 166 R C 0.880 177.184 176.300 0.006 0.000 1.092 166 R CA 1.180 57.283 56.100 0.006 0.000 0.989 166 R CB -0.077 30.229 30.300 0.011 0.000 0.876 166 R HN 0.339 nan 8.270 nan 0.000 0.457 167 G N 0.518 109.320 108.800 0.004 0.000 2.154 167 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.186 167 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.186 167 G C -0.827 174.076 174.900 0.005 0.000 1.000 167 G CA -0.041 45.061 45.100 0.003 0.000 0.664 167 G HN 0.358 nan 8.290 nan 0.000 0.513 168 D N 1.393 121.797 120.400 0.006 0.000 2.400 168 D HA 0.456 5.093 4.640 -0.004 0.000 0.238 168 D C 1.363 177.667 176.300 0.007 0.000 1.157 168 D CA 0.828 54.833 54.000 0.009 0.000 0.889 168 D CB 1.141 41.947 40.800 0.011 0.000 1.199 168 D HN 0.581 nan 8.370 nan 0.000 0.436 169 S N 0.775 116.482 115.700 0.012 0.000 2.608 169 S HA 0.054 4.522 4.470 -0.004 0.000 0.261 169 S C 1.163 175.773 174.600 0.017 0.000 1.314 169 S CA -0.788 57.420 58.200 0.014 0.000 0.992 169 S CB 0.754 63.970 63.200 0.026 0.000 0.935 169 S HN 0.425 nan 8.310 nan 0.000 0.564 170 L N 0.740 121.970 121.223 0.013 0.000 2.012 170 L HA -0.073 4.265 4.340 -0.004 0.000 0.210 170 L C 1.834 178.741 176.870 0.061 0.000 1.073 170 L CA 2.149 56.999 54.840 0.016 0.000 0.748 170 L CB -1.140 40.896 42.059 -0.038 0.000 0.891 170 L HN 0.762 nan 8.230 nan 0.000 0.431 171 D N 0.001 120.463 120.400 0.104 0.000 2.104 171 D HA -0.204 4.434 4.640 -0.004 0.000 0.194 171 D C 2.205 178.524 176.300 0.032 0.000 0.994 171 D CA 1.707 55.761 54.000 0.090 0.000 0.830 171 D CB -0.303 40.551 40.800 0.090 0.000 0.959 171 D HN 0.533 nan 8.370 nan 0.000 0.452 172 A N 0.062 122.898 122.820 0.026 0.000 1.933 172 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 172 A C 2.548 180.136 177.584 0.006 0.000 1.175 172 A CA 1.355 53.399 52.037 0.011 0.000 0.628 172 A CB -0.869 18.139 19.000 0.013 0.000 0.814 172 A HN 0.363 nan 8.150 nan 0.000 0.444 173 C N -1.311 117.995 119.300 0.010 0.000 2.466 173 C HA 0.161 4.619 4.460 -0.004 0.000 0.278 173 C C 3.325 178.314 174.990 -0.002 0.000 1.288 173 C CA 0.617 59.639 59.018 0.007 0.000 1.722 173 C CB -1.187 26.559 27.740 0.009 0.000 2.017 173 C HN 0.706 nan 8.230 nan 0.000 0.488 174 A N 0.753 123.570 122.820 -0.004 0.000 1.877 174 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 174 A C 2.101 179.630 177.584 -0.092 0.000 1.186 174 A CA 1.563 53.576 52.037 -0.038 0.000 0.620 174 A CB -0.465 18.523 19.000 -0.021 0.000 0.822 174 A HN 0.600 nan 8.150 nan 0.000 0.443 175 E N -0.325 119.830 120.200 -0.075 0.000 2.051 175 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 175 E C 2.023 178.590 176.600 -0.056 0.000 0.991 175 E CA 1.286 57.635 56.400 -0.085 0.000 0.799 175 E CB -0.730 28.937 29.700 -0.055 0.000 0.748 175 E HN 0.491 nan 8.360 nan 0.000 0.449 176 L N 1.226 122.432 121.223 -0.027 0.000 1.978 176 L HA -0.154 4.184 4.340 -0.004 0.000 0.218 176 L C 2.307 179.172 176.870 -0.010 0.000 1.075 176 L CA 2.674 57.509 54.840 -0.009 0.000 0.767 176 L CB -1.188 40.875 42.059 0.005 0.000 0.890 176 L HN 0.173 nan 8.230 nan 0.000 0.434 177 G N -1.202 107.591 108.800 -0.012 0.000 2.440 177 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.218 177 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.218 177 G C 1.741 176.639 174.900 -0.004 0.000 1.154 177 G CA 0.923 46.023 45.100 -0.001 0.000 0.767 177 G HN 0.440 nan 8.290 nan 0.000 0.552 178 R N 0.146 120.619 120.500 -0.044 0.000 2.081 178 R HA -0.025 4.312 4.340 -0.004 0.000 0.235 178 R C 2.555 178.852 176.300 -0.005 0.000 1.131 178 R CA 1.491 57.563 56.100 -0.047 0.000 0.960 178 R CB -0.263 29.904 30.300 -0.221 0.000 0.856 178 R HN 0.357 nan 8.270 nan 0.000 0.436 179 K N 1.125 121.515 120.400 -0.018 0.000 2.026 179 K HA -0.141 4.177 4.320 -0.004 0.000 0.208 179 K C 2.050 178.653 176.600 0.005 0.000 1.048 179 K CA 1.289 57.576 56.287 -0.000 0.000 0.929 179 K CB -0.100 32.398 32.500 -0.003 0.000 0.713 179 K HN 0.082 nan 8.250 nan 0.000 0.439 180 L N 1.082 122.307 121.223 0.003 0.000 2.079 180 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 180 L C 2.350 179.209 176.870 -0.019 0.000 1.081 180 L CA 1.466 56.304 54.840 -0.002 0.000 0.752 180 L CB -0.660 41.404 42.059 0.008 0.000 0.896 180 L HN 0.352 nan 8.230 nan 0.000 0.433 181 N N 0.254 118.953 118.700 -0.002 0.000 2.205 181 N HA -0.202 4.535 4.740 -0.004 0.000 0.186 181 N C 1.525 177.017 175.510 -0.030 0.000 1.015 181 N CA 1.194 54.240 53.050 -0.007 0.000 0.862 181 N CB -0.072 38.441 38.487 0.043 0.000 0.986 181 N HN 0.218 nan 8.380 nan 0.000 0.429 182 N N -0.025 118.673 118.700 -0.003 0.000 2.515 182 N HA 0.007 4.744 4.740 -0.004 0.000 0.185 182 N C 0.333 175.827 175.510 -0.026 0.000 1.109 182 N CA 0.520 53.573 53.050 0.006 0.000 0.903 182 N CB 0.223 38.736 38.487 0.044 0.000 0.969 182 N HN 0.559 nan 8.380 nan 0.000 0.450 183 Q N -0.768 118.993 119.800 -0.065 0.000 2.171 183 Q HA 0.267 4.605 4.340 -0.004 0.000 0.218 183 Q C 0.319 176.226 176.000 -0.155 0.000 0.822 183 Q CA -0.246 55.543 55.803 -0.023 0.000 0.987 183 Q CB 1.497 30.247 28.738 0.021 0.000 1.144 183 Q HN 0.062 nan 8.270 nan 0.000 0.494 184 G N 0.287 108.844 108.800 -0.405 0.000 2.452 184 G HA2 0.537 4.494 3.960 -0.004 0.000 0.324 184 G HA3 0.537 4.494 3.960 -0.004 0.000 0.324 184 G C -1.105 173.367 174.900 -0.713 0.000 1.214 184 G CA -0.251 44.621 45.100 -0.380 0.000 0.947 184 G HN 0.147 nan 8.290 nan 0.000 0.478 185 H N 0.616 119.663 119.070 -0.037 0.000 2.782 185 H HA 0.527 5.081 4.556 -0.004 0.000 0.347 185 H C -0.915 174.380 175.328 -0.056 0.000 1.038 185 H CA -0.547 55.468 56.048 -0.055 0.000 1.255 185 H CB 2.188 31.911 29.762 -0.064 0.000 1.623 185 H HN 0.425 nan 8.280 nan 0.000 0.525 186 S N 2.654 118.356 115.700 0.003 0.000 2.548 186 S HA 0.610 5.077 4.470 -0.004 0.000 0.286 186 S C -0.441 174.119 174.600 -0.066 0.000 1.098 186 S CA -0.680 57.508 58.200 -0.020 0.000 0.930 186 S CB 2.355 65.533 63.200 -0.036 0.000 1.070 186 S HN 0.586 nan 8.310 nan 0.000 0.480 187 I N 1.041 121.562 120.570 -0.081 0.000 2.802 187 I HA 0.777 4.945 4.170 -0.004 0.000 0.298 187 I C -0.402 175.594 176.117 -0.201 0.000 1.176 187 I CA -0.147 61.048 61.300 -0.175 0.000 1.025 187 I CB 1.848 39.716 38.000 -0.219 0.000 1.243 187 I HN 0.776 nan 8.210 nan 0.000 0.424 188 G N 6.275 114.907 108.800 -0.280 0.000 2.519 188 G HA2 0.710 4.668 3.960 -0.004 0.000 0.307 188 G HA3 0.710 4.668 3.960 -0.004 0.000 0.307 188 G C -1.565 173.091 174.900 -0.406 0.000 1.266 188 G CA -0.642 44.279 45.100 -0.299 0.000 0.970 188 G HN 0.770 nan 8.290 nan 0.000 0.481 189 I N -1.161 119.135 120.570 -0.457 0.000 2.608 189 I HA 0.891 5.059 4.170 -0.004 0.000 0.295 189 I C -0.142 175.809 176.117 -0.276 0.000 1.049 189 I CA -1.377 59.706 61.300 -0.361 0.000 1.063 189 I CB 2.450 40.252 38.000 -0.330 0.000 1.248 189 I HN 0.666 nan 8.210 nan 0.000 0.424 190 A N 5.577 128.307 122.820 -0.151 0.000 2.331 190 A HA 0.769 5.087 4.320 -0.004 0.000 0.320 190 A C 0.019 177.558 177.584 -0.075 0.000 1.138 190 A CA -0.524 51.454 52.037 -0.097 0.000 0.790 190 A CB 1.163 20.127 19.000 -0.061 0.000 1.206 190 A HN 0.942 nan 8.150 nan 0.000 0.470 191 L N 2.046 123.216 121.223 -0.087 0.000 2.585 191 L HA 0.372 4.710 4.340 -0.004 0.000 0.226 191 L C 1.167 177.999 176.870 -0.064 0.000 1.113 191 L CA 1.124 55.899 54.840 -0.107 0.000 0.876 191 L CB 0.454 42.383 42.059 -0.217 0.000 1.072 191 L HN 0.851 nan 8.230 nan 0.000 0.468 207 A N 0.683 123.517 122.820 0.023 0.000 2.274 207 A HA 0.586 4.904 4.320 -0.004 0.000 0.297 207 A C -0.755 176.846 177.584 0.029 0.000 1.191 207 A CA -0.527 51.525 52.037 0.025 0.000 0.889 207 A CB 0.275 19.291 19.000 0.027 0.000 1.294 207 A HN 0.693 nan 8.150 nan 0.000 0.506 208 D N 1.556 121.976 120.400 0.032 0.000 2.401 208 D HA 0.115 4.753 4.640 -0.004 0.000 0.254 208 D C -0.528 175.809 176.300 0.062 0.000 1.192 208 D CA 0.279 54.302 54.000 0.040 0.000 0.885 208 D CB 0.166 40.989 40.800 0.038 0.000 1.147 208 D HN 0.442 nan 8.370 nan 0.000 0.478 209 N N 1.261 120.007 118.700 0.078 0.000 2.747 209 N HA -0.220 4.518 4.740 -0.004 0.000 0.249 209 N C -0.355 175.252 175.510 0.161 0.000 1.107 209 N CA 0.847 53.987 53.050 0.151 0.000 0.707 209 N CB -1.167 37.423 38.487 0.172 0.000 1.054 209 N HN 0.700 nan 8.380 nan 0.000 0.555 210 E N 0.335 120.595 120.200 0.100 0.000 2.199 210 E HA 0.543 4.891 4.350 -0.004 0.000 0.269 210 E C 0.038 176.684 176.600 0.078 0.000 0.899 210 E CA -0.748 55.709 56.400 0.095 0.000 0.772 210 E CB 1.171 30.907 29.700 0.059 0.000 1.155 210 E HN 0.304 nan 8.360 nan 0.000 0.408 211 M N 1.734 121.399 119.600 0.108 0.000 2.664 211 M HA 0.549 5.027 4.480 -0.004 0.000 0.314 211 M C -0.816 175.537 176.300 0.088 0.000 1.200 211 M CA -0.912 54.438 55.300 0.083 0.000 0.916 211 M CB 1.994 34.673 32.600 0.133 0.000 1.717 211 M HN 0.312 nan 8.290 nan 0.000 0.470 212 E N 1.926 122.156 120.200 0.050 0.000 2.044 212 E HA 0.305 4.653 4.350 -0.004 0.000 0.282 212 E C -1.990 174.649 176.600 0.066 0.000 1.031 212 E CA -0.340 56.091 56.400 0.051 0.000 0.824 212 E CB 0.541 30.244 29.700 0.006 0.000 1.076 212 E HN 0.547 nan 8.360 nan 0.000 0.395 213 F N 4.354 124.285 119.950 -0.032 0.000 2.424 213 F HA 0.435 4.960 4.527 -0.003 0.000 0.356 213 F C 1.182 176.952 175.800 -0.050 0.000 1.110 213 F CA 0.635 58.611 58.000 -0.039 0.000 1.161 213 F CB 0.867 39.857 39.000 -0.016 0.000 1.115 213 F HN 0.659 nan 8.300 nan 0.000 0.507 214 G N 4.387 112.815 108.800 -0.619 0.000 2.212 214 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.255 214 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.255 214 G C -0.297 174.472 174.900 -0.218 0.000 1.062 214 G CA 0.023 44.878 45.100 -0.408 0.000 0.815 214 G HN 0.876 nan 8.290 nan 0.000 0.497 215 V N 0.146 119.938 119.914 -0.203 0.000 2.924 215 V HA 0.681 4.799 4.120 -0.004 0.000 0.305 215 V C 1.277 177.285 176.094 -0.143 0.000 1.073 215 V CA 0.873 63.090 62.300 -0.139 0.000 1.098 215 V CB 1.380 33.131 31.823 -0.120 0.000 1.000 215 V HN 1.111 nan 8.190 nan 0.000 0.484 216 G N 3.794 112.520 108.800 -0.124 0.000 2.461 216 G HA2 0.456 4.413 3.960 -0.004 0.000 0.329 216 G HA3 0.456 4.413 3.960 -0.004 0.000 0.329 216 G C 0.497 175.276 174.900 -0.201 0.000 1.170 216 G CA -0.283 44.736 45.100 -0.135 0.000 0.935 216 G HN 1.159 nan 8.290 nan 0.000 0.492 217 I N -2.220 118.167 120.570 -0.304 0.000 3.550 217 I HA 0.209 4.377 4.170 -0.004 0.000 0.295 217 I C 0.643 176.368 176.117 -0.653 0.000 1.291 217 I CA 0.309 61.382 61.300 -0.379 0.000 1.298 217 I CB -0.355 37.461 38.000 -0.305 0.000 1.026 217 I HN 0.484 nan 8.210 nan 0.000 0.491 218 H N 0.850 119.580 119.070 -0.566 0.000 2.581 218 H HA 0.421 4.975 4.556 -0.004 0.000 0.275 218 H C 1.465 176.454 175.328 -0.566 0.000 1.126 218 H CA 0.102 55.457 56.048 -1.154 0.000 1.097 218 H CB 0.939 30.253 29.762 -0.747 0.000 1.626 218 H HN 0.488 nan 8.280 nan 0.000 0.565 219 G N 1.135 109.824 108.800 -0.185 0.000 2.199 219 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.254 219 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.254 219 G C 0.069 174.955 174.900 -0.022 0.000 0.982 219 G CA -0.091 45.001 45.100 -0.015 0.000 0.632 219 G HN 0.412 nan 8.290 nan 0.000 0.529 220 E N 1.797 121.962 120.200 -0.057 0.000 2.481 220 E HA 0.372 4.720 4.350 -0.004 0.000 0.263 220 E C -1.882 174.673 176.600 -0.076 0.000 0.992 220 E CA -0.442 55.900 56.400 -0.096 0.000 0.938 220 E CB 0.315 29.943 29.700 -0.120 0.000 0.933 220 E HN 0.323 nan 8.360 nan 0.000 0.453 221 P HA 0.069 nan 4.420 nan 0.000 0.271 221 P C 0.079 177.347 177.300 -0.053 0.000 1.233 221 P CA -0.008 63.063 63.100 -0.048 0.000 0.789 221 P CB 0.736 32.412 31.700 -0.040 0.000 0.951 222 G N 0.073 108.854 108.800 -0.032 0.000 2.782 222 G HA2 0.263 4.221 3.960 -0.004 0.000 0.201 222 G HA3 0.263 4.221 3.960 -0.004 0.000 0.201 222 G C 0.961 175.866 174.900 0.007 0.000 1.374 222 G CA -0.656 44.426 45.100 -0.030 0.000 1.039 222 G HN 0.371 nan 8.290 nan 0.000 0.576 223 I N 0.380 120.983 120.570 0.056 0.000 2.142 223 I HA 0.048 4.216 4.170 -0.004 0.000 0.240 223 I C 0.784 176.949 176.117 0.081 0.000 1.078 223 I CA 1.801 63.156 61.300 0.092 0.000 1.343 223 I CB -0.205 37.916 38.000 0.202 0.000 1.046 223 I HN 0.667 nan 8.210 nan 0.000 0.405 224 D N -1.871 118.598 120.400 0.114 0.000 2.768 224 D HA 0.355 4.993 4.640 -0.004 0.000 0.327 224 D C -0.550 175.801 176.300 0.086 0.000 1.302 224 D CA -0.879 53.164 54.000 0.072 0.000 0.897 224 D CB 0.647 41.472 40.800 0.042 0.000 1.420 224 D HN -0.166 nan 8.370 nan 0.000 0.494 225 R N -0.543 119.990 120.500 0.056 0.000 2.407 225 R HA 0.796 5.134 4.340 -0.004 0.000 0.303 225 R C -0.032 176.295 176.300 0.045 0.000 0.981 225 R CA -0.741 55.394 56.100 0.058 0.000 0.905 225 R CB 1.566 31.891 30.300 0.041 0.000 1.099 225 R HN 0.595 nan 8.270 nan 0.000 0.459 226 R N 1.428 121.961 120.500 0.056 0.000 2.795 226 R HA 0.578 4.916 4.340 -0.004 0.000 0.268 226 R C -3.055 173.281 176.300 0.059 0.000 1.041 226 R CA -2.284 53.831 56.100 0.024 0.000 0.927 226 R CB 0.958 31.232 30.300 -0.043 0.000 1.235 226 R HN 0.275 nan 8.270 nan 0.000 0.463 227 P HA 0.117 nan 4.420 nan 0.000 0.274 227 P C -1.380 176.005 177.300 0.142 0.000 1.231 227 P CA -0.240 62.908 63.100 0.081 0.000 0.790 227 P CB 0.296 32.017 31.700 0.034 0.000 0.951 228 F N 1.795 121.764 119.950 0.030 0.000 2.411 228 F HA 0.335 4.860 4.527 -0.003 0.000 0.352 228 F C 0.714 176.538 175.800 0.041 0.000 1.123 228 F CA 0.138 58.166 58.000 0.048 0.000 1.044 228 F CB 1.040 40.079 39.000 0.064 0.000 1.135 228 F HN 0.193 nan 8.300 nan 0.000 0.461 229 S N 2.429 117.810 115.700 -0.531 0.000 2.517 229 S HA 0.180 4.647 4.470 -0.004 0.000 0.228 229 S C 0.114 174.355 174.600 -0.598 0.000 1.060 229 S CA 0.440 58.405 58.200 -0.392 0.000 0.937 229 S CB 0.010 63.075 63.200 -0.225 0.000 0.840 229 S HN 0.712 nan 8.310 nan 0.000 0.546 230 S N -0.292 114.909 115.700 -0.832 0.000 2.615 230 S HA 0.542 5.010 4.470 -0.004 0.000 0.269 230 S C 0.144 174.430 174.600 -0.524 0.000 1.161 230 S CA -0.742 57.093 58.200 -0.608 0.000 0.817 230 S CB 0.979 64.043 63.200 -0.227 0.000 1.131 230 S HN 0.013 nan 8.310 nan 0.000 0.467 231 L N 1.497 122.686 121.223 -0.055 0.000 2.017 231 L HA 0.027 4.364 4.340 -0.004 0.000 0.208 231 L C 1.815 178.748 176.870 0.105 0.000 1.073 231 L CA 2.288 57.247 54.840 0.199 0.000 0.745 231 L CB -1.138 41.045 42.059 0.206 0.000 0.894 231 L HN 0.855 nan 8.230 nan 0.000 0.432 232 D N -0.745 119.669 120.400 0.022 0.000 2.133 232 D HA -0.261 4.377 4.640 -0.004 0.000 0.192 232 D C 2.202 178.507 176.300 0.009 0.000 1.001 232 D CA 1.652 55.656 54.000 0.006 0.000 0.844 232 D CB -0.186 40.600 40.800 -0.023 0.000 0.944 232 D HN 0.518 nan 8.370 nan 0.000 0.447 233 Q N -0.534 119.244 119.800 -0.036 0.000 2.245 233 Q HA -0.002 4.336 4.340 -0.004 0.000 0.201 233 Q C 2.131 178.151 176.000 0.032 0.000 0.955 233 Q CA 1.033 56.817 55.803 -0.030 0.000 0.870 233 Q CB 0.049 28.733 28.738 -0.090 0.000 0.945 233 Q HN 0.173 nan 8.270 nan 0.000 0.461 234 T N 0.373 114.970 114.554 0.073 0.000 2.737 234 T HA -0.108 4.240 4.350 -0.004 0.000 0.265 234 T C 1.983 176.863 174.700 0.300 0.000 1.038 234 T CA 1.160 63.396 62.100 0.226 0.000 1.144 234 T CB -0.135 68.968 68.868 0.393 0.000 0.866 234 T HN 0.042 nan 8.240 nan 0.000 0.434 235 V N 2.110 122.199 119.914 0.291 0.000 2.295 235 V HA -0.190 3.928 4.120 -0.004 0.000 0.246 235 V C 2.366 178.599 176.094 0.231 0.000 1.049 235 V CA 1.756 64.226 62.300 0.282 0.000 1.024 235 V CB -0.629 31.312 31.823 0.197 0.000 0.648 235 V HN 0.434 nan 8.190 nan 0.000 0.447 236 D N 0.496 120.985 120.400 0.148 0.000 2.126 236 D HA -0.235 4.403 4.640 -0.004 0.000 0.190 236 D C 2.186 178.614 176.300 0.214 0.000 1.001 236 D CA 2.000 56.083 54.000 0.139 0.000 0.841 236 D CB -0.340 40.496 40.800 0.060 0.000 0.949 236 D HN 0.808 nan 8.370 nan 0.000 0.446 237 E N 0.100 120.410 120.200 0.185 0.000 2.152 237 E HA -0.107 4.241 4.350 -0.004 0.000 0.192 237 E C 2.143 178.970 176.600 0.378 0.000 0.983 237 E CA 0.558 57.068 56.400 0.182 0.000 0.818 237 E CB -0.347 29.350 29.700 -0.006 0.000 0.758 237 E HN 0.246 nan 8.360 nan 0.000 0.467 238 M N 0.335 120.190 119.600 0.425 0.000 2.086 238 M HA -0.063 4.415 4.480 -0.004 0.000 0.261 238 M C 2.170 178.609 176.300 0.232 0.000 1.067 238 M CA 1.570 57.057 55.300 0.312 0.000 1.116 238 M CB -0.337 32.386 32.600 0.206 0.000 1.348 238 M HN 0.136 nan 8.290 nan 0.000 0.407 239 F N 1.681 121.700 119.950 0.115 0.000 2.102 239 F HA -0.261 4.263 4.527 -0.004 0.000 0.298 239 F C 1.890 177.719 175.800 0.047 0.000 1.105 239 F CA 1.841 59.878 58.000 0.063 0.000 1.239 239 F CB -0.342 38.686 39.000 0.046 0.000 0.991 239 F HN 0.132 nan 8.300 nan 0.000 0.474 240 D N -0.344 120.147 120.400 0.151 0.000 2.158 240 D HA -0.173 4.465 4.640 -0.004 0.000 0.197 240 D C 2.260 178.545 176.300 -0.025 0.000 0.995 240 D CA 2.015 56.036 54.000 0.035 0.000 0.846 240 D CB -0.733 40.129 40.800 0.104 0.000 0.941 240 D HN 0.329 nan 8.370 nan 0.000 0.456 241 T N 0.966 115.555 114.554 0.058 0.000 2.857 241 T HA 0.013 4.361 4.350 -0.004 0.000 0.266 241 T C 2.256 176.931 174.700 -0.043 0.000 1.048 241 T CA 0.184 62.320 62.100 0.061 0.000 1.139 241 T CB -0.151 68.845 68.868 0.214 0.000 0.874 241 T HN 0.115 nan 8.240 nan 0.000 0.455 242 L N 0.611 121.774 121.223 -0.101 0.000 2.021 242 L HA -0.158 4.179 4.340 -0.004 0.000 0.215 242 L C 2.437 179.164 176.870 -0.238 0.000 1.074 242 L CA 1.434 56.175 54.840 -0.165 0.000 0.760 242 L CB -0.724 41.206 42.059 -0.215 0.000 0.889 242 L HN 0.278 nan 8.230 nan 0.000 0.433 243 L N -1.433 119.611 121.223 -0.298 0.000 2.023 243 L HA -0.147 4.191 4.340 -0.004 0.000 0.205 243 L C 2.549 179.333 176.870 -0.143 0.000 1.073 243 L CA 0.693 55.372 54.840 -0.268 0.000 0.745 243 L CB -0.634 41.244 42.059 -0.302 0.000 0.900 243 L HN -0.000 nan 8.230 nan 0.000 0.435 244 V N 0.463 120.323 119.914 -0.090 0.000 2.392 244 V HA -0.267 3.851 4.120 -0.004 0.000 0.249 244 V C 1.566 177.648 176.094 -0.021 0.000 1.059 244 V CA 1.844 64.121 62.300 -0.039 0.000 1.051 244 V CB -0.623 31.193 31.823 -0.012 0.000 0.658 244 V HN 0.493 nan 8.190 nan 0.000 0.455 245 N N 0.163 118.848 118.700 -0.025 0.000 2.270 245 N HA 0.099 4.837 4.740 -0.004 0.000 0.198 245 N C 1.612 177.127 175.510 0.009 0.000 1.117 245 N CA 0.756 53.803 53.050 -0.006 0.000 0.845 245 N CB 0.276 38.750 38.487 -0.020 0.000 0.980 245 N HN 0.425 nan 8.380 nan 0.000 0.486 246 G N -0.186 108.597 108.800 -0.029 0.000 2.450 246 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.220 246 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.220 246 G C 0.725 175.685 174.900 0.100 0.000 1.130 246 G CA 0.441 45.524 45.100 -0.029 0.000 0.760 246 G HN 0.345 nan 8.290 nan 0.000 0.557 247 S N -0.411 115.344 115.700 0.092 0.000 2.474 247 S HA 0.508 4.976 4.470 -0.004 0.000 0.276 247 S C -1.339 173.422 174.600 0.270 0.000 1.227 247 S CA -0.656 57.631 58.200 0.146 0.000 1.050 247 S CB 0.433 63.687 63.200 0.090 0.000 0.939 247 S HN 0.283 nan 8.310 nan 0.000 0.490 248 Y N 5.003 125.369 120.300 0.110 0.000 2.399 248 Y HA 0.396 4.943 4.550 -0.004 0.000 0.327 248 Y C -0.797 175.198 175.900 0.159 0.000 1.111 248 Y CA -0.974 57.196 58.100 0.117 0.000 1.047 248 Y CB 1.057 39.547 38.460 0.051 0.000 1.259 248 Y HN 0.925 nan 8.280 nan 0.000 0.434 249 H N 4.979 123.799 119.070 -0.417 0.000 2.495 249 H HA 0.974 5.527 4.556 -0.004 0.000 0.348 249 H C -0.641 174.302 175.328 -0.641 0.000 1.113 249 H CA -0.967 54.838 56.048 -0.405 0.000 1.195 249 H CB 1.844 31.494 29.762 -0.187 0.000 1.521 249 H HN 0.682 nan 8.280 nan 0.000 0.509 250 R N 1.449 121.659 120.500 -0.483 0.000 2.780 250 R HA 0.294 4.632 4.340 -0.004 0.000 0.280 250 R C -1.892 174.282 176.300 -0.210 0.000 1.016 250 R CA -0.774 55.065 56.100 -0.434 0.000 0.854 250 R CB 0.065 30.035 30.300 -0.551 0.000 1.293 250 R HN 0.655 nan 8.270 nan 0.000 0.483 251 T N 2.002 116.456 114.554 -0.166 0.000 2.767 251 T HA 0.597 4.944 4.350 -0.004 0.000 0.284 251 T C 0.028 174.638 174.700 -0.151 0.000 0.973 251 T CA -0.551 61.477 62.100 -0.120 0.000 0.996 251 T CB 0.570 69.379 68.868 -0.098 0.000 0.927 251 T HN 0.285 nan 8.240 nan 0.000 0.456 252 L N 2.668 123.778 121.223 -0.189 0.000 2.333 252 L HA 0.655 4.993 4.340 -0.004 0.000 0.269 252 L C 0.270 176.840 176.870 -0.501 0.000 1.010 252 L CA -1.152 53.463 54.840 -0.375 0.000 0.818 252 L CB 2.065 43.845 42.059 -0.465 0.000 1.306 252 L HN 0.396 nan 8.230 nan 0.000 0.430 253 R N 1.075 121.242 120.500 -0.555 0.000 2.445 253 R HA 0.683 5.020 4.340 -0.004 0.000 0.308 253 R C -1.699 174.386 176.300 -0.358 0.000 0.961 253 R CA -0.331 55.582 56.100 -0.311 0.000 0.862 253 R CB 1.118 31.299 30.300 -0.197 0.000 1.144 253 R HN 0.331 nan 8.270 nan 0.000 0.447 254 F N 1.764 121.925 119.950 0.351 0.000 2.599 254 F HA 0.347 4.872 4.527 -0.004 0.000 0.311 254 F C -0.499 175.566 175.800 0.443 0.000 1.076 254 F CA -0.938 57.307 58.000 0.407 0.000 0.937 254 F CB 1.115 40.238 39.000 0.205 0.000 1.282 254 F HN 0.415 nan 8.300 nan 0.000 0.460 255 W N 3.681 125.162 121.300 0.301 0.000 2.304 255 W HA 0.144 4.803 4.660 -0.003 0.000 0.313 255 W C -0.679 175.789 176.519 -0.084 0.000 1.323 255 W CA 0.063 57.264 57.345 -0.240 0.000 1.223 255 W CB 0.934 30.128 29.460 -0.444 0.000 1.237 255 W HN 0.431 nan 8.180 nan 0.000 0.535 256 D N 6.548 126.440 120.400 -0.847 0.000 2.428 256 D HA -0.035 4.603 4.640 -0.004 0.000 0.221 256 D C 0.685 176.464 176.300 -0.868 0.000 1.123 256 D CA -0.356 53.246 54.000 -0.664 0.000 0.869 256 D CB 0.420 40.898 40.800 -0.537 0.000 1.032 256 D HN 0.472 nan 8.370 nan 0.000 0.506 257 Y N 2.276 122.373 120.300 -0.338 0.000 2.516 257 Y HA 0.064 4.612 4.550 -0.003 0.000 0.291 257 Y C 1.832 177.733 175.900 0.002 0.000 1.131 257 Y CA 0.503 58.580 58.100 -0.038 0.000 1.281 257 Y CB -0.255 38.385 38.460 0.300 0.000 1.013 257 Y HN 0.285 nan 8.280 nan 0.000 0.554 258 Q N 0.247 119.784 119.800 -0.438 0.000 2.096 258 Q HA -0.104 4.234 4.340 -0.004 0.000 0.197 258 Q C 2.161 178.063 176.000 -0.164 0.000 0.964 258 Q CA 1.429 57.090 55.803 -0.237 0.000 0.838 258 Q CB 0.020 28.559 28.738 -0.331 0.000 0.906 258 Q HN 0.562 nan 8.270 nan 0.000 0.444 259 Q N -0.995 118.635 119.800 -0.283 0.000 2.331 259 Q HA 0.053 4.390 4.340 -0.004 0.000 0.203 259 Q C 0.532 176.350 176.000 -0.304 0.000 0.944 259 Q CA 0.857 56.506 55.803 -0.257 0.000 0.892 259 Q CB 0.696 29.258 28.738 -0.293 0.000 0.983 259 Q HN 0.504 nan 8.270 nan 0.000 0.482 260 G N 2.363 110.857 108.800 -0.511 0.000 2.298 260 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.287 260 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.287 260 G C -0.111 174.214 174.900 -0.958 0.000 1.075 260 G CA 0.510 45.175 45.100 -0.725 0.000 0.960 260 G HN 0.402 nan 8.290 nan 0.000 0.502 261 S N -1.922 112.830 115.700 -1.581 0.000 2.565 261 S HA 0.656 5.124 4.470 -0.004 0.000 0.269 261 S C -0.468 173.356 174.600 -1.293 0.000 1.153 261 S CA -1.208 56.254 58.200 -1.229 0.000 0.835 261 S CB 0.996 63.915 63.200 -0.469 0.000 1.122 261 S HN 0.715 nan 8.310 nan 0.000 0.462 262 W N 1.127 122.217 121.300 -0.350 0.000 2.210 262 W HA 0.523 5.181 4.660 -0.004 0.000 0.330 262 W C 0.580 177.030 176.519 -0.114 0.000 1.334 262 W CA 0.484 57.789 57.345 -0.066 0.000 1.227 262 W CB 0.514 30.038 29.460 0.106 0.000 1.178 262 W HN 0.706 nan 8.180 nan 0.000 0.560 263 Q N 3.004 122.921 119.800 0.196 0.000 2.304 263 Q HA 0.229 4.566 4.340 -0.004 0.000 0.270 263 Q C -0.778 175.305 176.000 0.139 0.000 1.035 263 Q CA -0.485 55.376 55.803 0.096 0.000 0.781 263 Q CB 1.261 30.009 28.738 0.016 0.000 1.261 263 Q HN 0.454 nan 8.270 nan 0.000 0.444 264 E N 2.281 122.527 120.200 0.076 0.000 2.313 264 E HA 0.356 4.704 4.350 -0.004 0.000 0.272 264 E C -0.751 175.880 176.600 0.052 0.000 1.038 264 E CA -0.441 55.977 56.400 0.030 0.000 0.863 264 E CB 1.584 31.284 29.700 0.001 0.000 1.060 264 E HN 0.488 nan 8.360 nan 0.000 0.402 265 E N 2.176 122.402 120.200 0.044 0.000 2.278 265 E HA 0.095 4.443 4.350 -0.004 0.000 0.272 265 E C -1.399 175.229 176.600 0.046 0.000 0.890 265 E CA -0.567 55.885 56.400 0.087 0.000 0.770 265 E CB 1.705 31.535 29.700 0.218 0.000 1.212 265 E HN 0.298 nan 8.360 nan 0.000 0.415 266 Q N 2.832 122.650 119.800 0.029 0.000 2.297 266 Q HA 0.090 4.428 4.340 -0.004 0.000 0.267 266 Q C -1.001 175.017 176.000 0.030 0.000 1.006 266 Q CA 0.472 56.281 55.803 0.010 0.000 0.896 266 Q CB 0.704 29.447 28.738 0.008 0.000 1.186 266 Q HN 0.378 nan 8.270 nan 0.000 0.392 267 Q N 1.336 121.145 119.800 0.015 0.000 2.359 267 Q HA 0.616 4.953 4.340 -0.004 0.000 0.274 267 Q C -1.125 174.882 176.000 0.011 0.000 1.074 267 Q CA -0.980 54.844 55.803 0.034 0.000 0.810 267 Q CB 1.838 30.625 28.738 0.082 0.000 1.342 267 Q HN 0.370 nan 8.270 nan 0.000 0.427 268 T N 1.701 116.275 114.554 0.034 0.000 2.823 268 T HA 0.433 4.781 4.350 -0.004 0.000 0.279 268 T C -0.677 174.068 174.700 0.074 0.000 0.998 268 T CA -0.806 61.321 62.100 0.046 0.000 0.994 268 T CB 1.266 70.156 68.868 0.036 0.000 0.960 268 T HN 0.354 nan 8.240 nan 0.000 0.448 269 K N 2.620 123.091 120.400 0.119 0.000 2.159 269 K HA 0.421 4.739 4.320 -0.004 0.000 0.266 269 K C -0.138 176.549 176.600 0.145 0.000 0.975 269 K CA -1.065 55.312 56.287 0.150 0.000 0.865 269 K CB 1.010 33.640 32.500 0.216 0.000 1.087 269 K HN 0.360 nan 8.250 nan 0.000 0.446 270 Q N 2.353 122.229 119.800 0.126 0.000 2.230 270 Q HA 0.325 4.663 4.340 -0.004 0.000 0.248 270 Q C -2.228 173.827 176.000 0.092 0.000 0.915 270 Q CA -2.318 53.537 55.803 0.087 0.000 0.900 270 Q CB 0.575 29.346 28.738 0.054 0.000 1.229 270 Q HN 0.407 nan 8.270 nan 0.000 0.439 271 P HA 0.072 nan 4.420 nan 0.000 0.271 271 P C -0.193 177.009 177.300 -0.163 0.000 1.244 271 P CA -0.243 62.779 63.100 -0.130 0.000 0.793 271 P CB 0.531 32.162 31.700 -0.114 0.000 0.984 272 L N 0.732 121.767 121.223 -0.313 0.000 2.439 272 L HA 0.238 4.575 4.340 -0.004 0.000 0.269 272 L C 1.099 177.894 176.870 -0.125 0.000 1.179 272 L CA 0.401 55.121 54.840 -0.199 0.000 0.828 272 L CB -0.133 41.774 42.059 -0.254 0.000 1.106 272 L HN 0.518 nan 8.230 nan 0.000 0.467 273 Q N 1.251 121.013 119.800 -0.063 0.000 2.534 273 Q HA 0.360 4.698 4.340 -0.004 0.000 0.290 273 Q C -0.994 174.999 176.000 -0.012 0.000 0.991 273 Q CA -0.891 54.890 55.803 -0.037 0.000 0.783 273 Q CB 1.560 30.281 28.738 -0.028 0.000 1.470 273 Q HN 0.431 nan 8.270 nan 0.000 0.406 274 S N -0.623 115.076 115.700 -0.002 0.000 2.561 274 S HA 0.312 4.780 4.470 -0.004 0.000 0.294 274 S C 1.195 175.797 174.600 0.005 0.000 1.294 274 S CA 1.961 60.166 58.200 0.008 0.000 1.055 274 S CB -0.483 62.722 63.200 0.008 0.000 0.819 274 S HN 1.333 nan 8.310 nan 0.000 0.503 275 G N 3.925 112.729 108.800 0.007 0.000 2.241 275 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.244 275 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.244 275 G C -0.215 174.688 174.900 0.005 0.000 0.998 275 G CA 0.174 45.277 45.100 0.005 0.000 0.621 275 G HN 0.709 nan 8.290 nan 0.000 0.519 276 D N 1.159 121.563 120.400 0.005 0.000 2.414 276 D HA 0.480 5.118 4.640 -0.004 0.000 0.242 276 D C 1.029 177.333 176.300 0.006 0.000 1.129 276 D CA 0.268 54.271 54.000 0.006 0.000 0.885 276 D CB 0.530 41.332 40.800 0.004 0.000 1.198 276 D HN 0.496 nan 8.370 nan 0.000 0.437 277 R N 0.503 121.004 120.500 0.002 0.000 2.532 277 R HA 0.658 4.996 4.340 -0.004 0.000 0.295 277 R C -0.339 175.952 176.300 -0.015 0.000 0.968 277 R CA -0.994 55.102 56.100 -0.006 0.000 0.916 277 R CB 1.673 31.967 30.300 -0.009 0.000 1.124 277 R HN 0.273 nan 8.270 nan 0.000 0.463 278 V N -0.589 119.310 119.914 -0.026 0.000 3.078 278 V HA 0.630 4.748 4.120 -0.004 0.000 0.311 278 V C -0.471 175.561 176.094 -0.103 0.000 1.138 278 V CA -1.090 61.184 62.300 -0.044 0.000 1.007 278 V CB 2.022 33.841 31.823 -0.006 0.000 1.045 278 V HN 0.640 nan 8.190 nan 0.000 0.432 279 I N 2.520 122.992 120.570 -0.165 0.000 2.359 279 I HA 0.752 4.920 4.170 -0.004 0.000 0.294 279 I C 0.446 176.463 176.117 -0.167 0.000 0.987 279 I CA -0.549 60.578 61.300 -0.288 0.000 1.225 279 I CB 1.698 39.370 38.000 -0.546 0.000 1.366 279 I HN 0.976 nan 8.210 nan 0.000 0.466 280 A N 7.010 129.765 122.820 -0.110 0.000 2.318 280 A HA 0.714 5.032 4.320 -0.004 0.000 0.324 280 A C -1.068 176.506 177.584 -0.017 0.000 1.170 280 A CA -0.472 51.571 52.037 0.009 0.000 0.810 280 A CB 1.257 20.353 19.000 0.161 0.000 1.198 280 A HN 0.587 nan 8.150 nan 0.000 0.484 281 L N 3.823 125.051 121.223 0.009 0.000 2.319 281 L HA 0.617 4.954 4.340 -0.004 0.000 0.281 281 L C -1.030 175.895 176.870 0.092 0.000 1.005 281 L CA -0.255 54.595 54.840 0.017 0.000 0.828 281 L CB 1.594 43.650 42.059 -0.006 0.000 1.227 281 L HN 0.346 nan 8.230 nan 0.000 0.415 282 V N 5.229 125.203 119.914 0.099 0.000 2.334 282 V HA 0.396 4.514 4.120 -0.004 0.000 0.267 282 V C -0.104 176.073 176.094 0.138 0.000 1.040 282 V CA -0.438 61.938 62.300 0.127 0.000 0.866 282 V CB 0.755 32.630 31.823 0.087 0.000 1.019 282 V HN 0.852 nan 8.190 nan 0.000 0.468 283 N N 4.179 122.994 118.700 0.192 0.000 2.417 283 N HA 0.230 4.968 4.740 -0.004 0.000 0.274 283 N C -0.371 175.260 175.510 0.201 0.000 0.987 283 N CA -0.441 52.737 53.050 0.213 0.000 0.912 283 N CB 1.136 39.741 38.487 0.196 0.000 1.177 283 N HN 0.538 nan 8.380 nan 0.000 0.490 284 N N 3.812 122.601 118.700 0.148 0.000 2.431 284 N HA 0.079 4.817 4.740 -0.004 0.000 0.265 284 N C 0.570 176.144 175.510 0.107 0.000 1.184 284 N CA 0.106 53.228 53.050 0.120 0.000 0.943 284 N CB 0.400 38.918 38.487 0.052 0.000 1.080 284 N HN 0.646 nan 8.380 nan 0.000 0.477 285 L N 2.436 123.728 121.223 0.114 0.000 2.610 285 L HA 0.161 4.499 4.340 -0.004 0.000 0.232 285 L C 1.543 178.452 176.870 0.064 0.000 1.149 285 L CA 0.662 55.545 54.840 0.072 0.000 0.872 285 L CB -0.082 41.999 42.059 0.038 0.000 0.992 285 L HN 0.837 nan 8.230 nan 0.000 0.447 286 G N -1.476 107.361 108.800 0.062 0.000 3.685 286 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.215 286 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.215 286 G C 0.503 175.424 174.900 0.036 0.000 0.987 286 G CA 0.132 45.260 45.100 0.046 0.000 0.884 286 G HN 0.176 nan 8.290 nan 0.000 0.406 287 A N 0.799 123.643 122.820 0.041 0.000 2.568 287 A HA 0.644 4.962 4.320 -0.004 0.000 0.287 287 A C 0.392 177.998 177.584 0.038 0.000 0.967 287 A CA 0.744 52.800 52.037 0.032 0.000 1.004 287 A CB 0.200 19.215 19.000 0.026 0.000 1.233 287 A HN 0.355 nan 8.150 nan 0.000 0.513 288 T N 3.362 117.949 114.554 0.053 0.000 2.780 288 T HA 0.441 4.789 4.350 -0.004 0.000 0.294 288 T C -2.657 172.060 174.700 0.029 0.000 0.949 288 T CA -0.810 61.325 62.100 0.057 0.000 1.074 288 T CB 0.974 69.904 68.868 0.104 0.000 0.910 288 T HN 0.140 nan 8.240 nan 0.000 0.501 289 P HA 0.054 nan 4.420 nan 0.000 0.266 289 P C 0.845 178.152 177.300 0.012 0.000 1.195 289 P CA -0.458 62.656 63.100 0.023 0.000 0.768 289 P CB 0.479 32.199 31.700 0.032 0.000 0.838 290 L N 3.639 124.874 121.223 0.019 0.000 2.131 290 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 290 L C 2.078 178.983 176.870 0.058 0.000 1.092 290 L CA 2.261 57.099 54.840 -0.003 0.000 0.759 290 L CB -1.407 40.669 42.059 0.028 0.000 0.903 290 L HN 0.418 nan 8.230 nan 0.000 0.435 291 S N -0.941 114.835 115.700 0.127 0.000 2.365 291 S HA -0.270 4.198 4.470 -0.004 0.000 0.225 291 S C 1.790 176.465 174.600 0.124 0.000 1.039 291 S CA 1.497 59.804 58.200 0.179 0.000 1.033 291 S CB -0.886 62.380 63.200 0.111 0.000 0.887 291 S HN 0.665 nan 8.310 nan 0.000 0.447 292 E N 1.528 121.755 120.200 0.045 0.000 2.110 292 E HA -0.046 4.302 4.350 -0.004 0.000 0.193 292 E C 2.115 178.656 176.600 -0.098 0.000 0.988 292 E CA 1.304 57.699 56.400 -0.008 0.000 0.804 292 E CB -0.492 29.199 29.700 -0.014 0.000 0.745 292 E HN 0.538 nan 8.360 nan 0.000 0.458 293 L N -0.155 120.982 121.223 -0.144 0.000 2.191 293 L HA -0.192 4.146 4.340 -0.004 0.000 0.212 293 L C 2.101 178.879 176.870 -0.154 0.000 1.103 293 L CA 1.134 55.836 54.840 -0.230 0.000 0.769 293 L CB -0.450 41.461 42.059 -0.247 0.000 0.908 293 L HN 0.196 nan 8.230 nan 0.000 0.438 294 Y N -0.093 120.207 120.300 0.000 0.000 2.314 294 Y HA -0.082 4.466 4.550 -0.004 0.000 0.293 294 Y C 2.572 178.508 175.900 0.060 0.000 1.129 294 Y CA 0.773 58.904 58.100 0.051 0.000 1.201 294 Y CB -0.259 38.222 38.460 0.035 0.000 0.999 294 Y HN 0.135 nan 8.280 nan 0.000 0.541 295 G N -0.827 108.062 108.800 0.148 0.000 2.403 295 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.216 295 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.216 295 G C 1.701 176.613 174.900 0.021 0.000 1.154 295 G CA 0.990 46.135 45.100 0.075 0.000 0.784 295 G HN 0.221 nan 8.290 nan 0.000 0.538 296 V N -0.067 119.815 119.914 -0.052 0.000 2.261 296 V HA -0.219 3.898 4.120 -0.004 0.000 0.246 296 V C 2.282 178.382 176.094 0.010 0.000 1.047 296 V CA 1.841 64.081 62.300 -0.100 0.000 1.015 296 V CB -0.687 30.924 31.823 -0.354 0.000 0.642 296 V HN 0.453 nan 8.190 nan 0.000 0.446 297 Y N 1.579 121.852 120.300 -0.046 0.000 2.165 297 Y HA -0.295 4.253 4.550 -0.003 0.000 0.286 297 Y C 2.511 178.420 175.900 0.015 0.000 1.155 297 Y CA 2.071 60.172 58.100 0.002 0.000 1.164 297 Y CB -0.543 37.938 38.460 0.035 0.000 0.978 297 Y HN 0.374 nan 8.280 nan 0.000 0.513 298 N N 0.227 118.946 118.700 0.032 0.000 2.060 298 N HA -0.267 4.471 4.740 -0.004 0.000 0.195 298 N C 1.963 177.389 175.510 -0.139 0.000 1.028 298 N CA 1.902 54.920 53.050 -0.052 0.000 0.861 298 N CB -0.295 38.203 38.487 0.018 0.000 1.029 298 N HN 0.252 nan 8.380 nan 0.000 0.428 299 R N -0.317 120.117 120.500 -0.110 0.000 2.127 299 R HA 0.118 4.456 4.340 -0.004 0.000 0.217 299 R C 1.947 178.127 176.300 -0.201 0.000 1.074 299 R CA 0.534 56.558 56.100 -0.126 0.000 0.991 299 R CB -0.807 29.453 30.300 -0.066 0.000 0.895 299 R HN 0.322 nan 8.270 nan 0.000 0.450 300 L N 0.712 121.816 121.223 -0.200 0.000 2.046 300 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 300 L C 2.006 178.680 176.870 -0.326 0.000 1.077 300 L CA 2.603 57.310 54.840 -0.222 0.000 0.747 300 L CB -1.091 40.903 42.059 -0.108 0.000 0.896 300 L HN 0.498 nan 8.230 nan 0.000 0.432 301 T N -5.046 109.253 114.554 -0.425 0.000 2.746 301 T HA -0.177 4.171 4.350 -0.004 0.000 0.267 301 T C 1.813 176.359 174.700 -0.258 0.000 1.039 301 T CA 1.769 63.642 62.100 -0.377 0.000 1.142 301 T CB -1.189 67.417 68.868 -0.437 0.000 0.866 301 T HN 0.354 nan 8.240 nan 0.000 0.444 302 T N 1.660 116.068 114.554 -0.243 0.000 2.720 302 T HA -0.059 4.289 4.350 -0.004 0.000 0.268 302 T C 2.221 176.765 174.700 -0.259 0.000 1.037 302 T CA 1.089 63.068 62.100 -0.201 0.000 1.144 302 T CB -0.194 68.574 68.868 -0.166 0.000 0.864 302 T HN 0.257 nan 8.240 nan 0.000 0.444 303 R N 0.377 120.628 120.500 -0.415 0.000 2.093 303 R HA 0.142 4.479 4.340 -0.004 0.000 0.224 303 R C 2.736 178.653 176.300 -0.639 0.000 1.101 303 R CA 0.502 56.183 56.100 -0.698 0.000 0.979 303 R CB -1.406 28.120 30.300 -1.291 0.000 0.877 303 R HN 0.405 nan 8.270 nan 0.000 0.441 304 C N 0.804 119.852 119.300 -0.419 0.000 2.413 304 C HA -0.093 4.364 4.460 -0.004 0.000 0.276 304 C C 2.766 177.729 174.990 -0.044 0.000 1.236 304 C CA 0.679 59.662 59.018 -0.058 0.000 1.735 304 C CB -0.717 27.017 27.740 -0.011 0.000 2.031 304 C HN 0.520 nan 8.230 nan 0.000 0.474 305 Q N 0.119 119.861 119.800 -0.097 0.000 2.084 305 Q HA -0.240 4.098 4.340 -0.004 0.000 0.202 305 Q C 2.232 178.204 176.000 -0.046 0.000 0.978 305 Q CA 1.598 57.365 55.803 -0.061 0.000 0.844 305 Q CB -0.223 28.471 28.738 -0.073 0.000 0.898 305 Q HN 0.712 nan 8.270 nan 0.000 0.426 306 Q N -0.982 118.774 119.800 -0.074 0.000 2.226 306 Q HA -0.105 4.232 4.340 -0.004 0.000 0.204 306 Q C 1.537 177.539 176.000 0.004 0.000 0.975 306 Q CA 1.161 56.936 55.803 -0.047 0.000 0.866 306 Q CB 0.050 28.739 28.738 -0.080 0.000 0.915 306 Q HN 0.339 nan 8.270 nan 0.000 0.440 307 A N -0.377 122.470 122.820 0.044 0.000 2.275 307 A HA 0.324 4.642 4.320 -0.004 0.000 0.212 307 A C 1.389 179.011 177.584 0.064 0.000 1.201 307 A CA 0.620 52.722 52.037 0.109 0.000 0.843 307 A CB -0.065 19.102 19.000 0.278 0.000 0.873 307 A HN 0.403 nan 8.150 nan 0.000 0.492 308 G N -0.717 108.104 108.800 0.035 0.000 2.176 308 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.252 308 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.252 308 G C -0.047 174.869 174.900 0.027 0.000 1.024 308 G CA 0.426 45.539 45.100 0.022 0.000 0.755 308 G HN 0.457 nan 8.290 nan 0.000 0.507 309 L N 1.121 122.370 121.223 0.044 0.000 2.275 309 L HA 0.470 4.808 4.340 -0.004 0.000 0.288 309 L C 0.397 177.280 176.870 0.022 0.000 1.046 309 L CA -0.582 54.285 54.840 0.043 0.000 0.805 309 L CB 1.636 43.748 42.059 0.090 0.000 1.193 309 L HN 0.097 nan 8.230 nan 0.000 0.426 310 T N 4.455 119.015 114.554 0.011 0.000 2.733 310 T HA 0.444 4.792 4.350 -0.004 0.000 0.294 310 T C 0.229 174.928 174.700 -0.001 0.000 0.956 310 T CA -0.274 61.827 62.100 0.001 0.000 0.987 310 T CB 0.549 69.416 68.868 -0.002 0.000 0.920 310 T HN 0.279 nan 8.240 nan 0.000 0.470 311 I N 3.935 124.505 120.570 0.000 0.000 2.347 311 I HA 0.118 4.286 4.170 -0.004 0.000 0.294 311 I C 1.463 177.581 176.117 0.001 0.000 1.090 311 I CA -0.269 61.036 61.300 0.009 0.000 1.314 311 I CB 0.719 38.745 38.000 0.044 0.000 1.423 311 I HN 0.658 nan 8.210 nan 0.000 0.503 312 E N 5.551 125.727 120.200 -0.039 0.000 2.140 312 E HA 0.103 4.451 4.350 -0.004 0.000 0.191 312 E C 0.424 176.976 176.600 -0.080 0.000 0.973 312 E CA 0.746 57.115 56.400 -0.051 0.000 0.829 312 E CB 0.409 30.071 29.700 -0.063 0.000 0.781 312 E HN 0.491 nan 8.360 nan 0.000 0.466 313 R N 0.984 121.385 120.500 -0.165 0.000 2.771 313 R HA 0.389 4.727 4.340 -0.004 0.000 0.274 313 R C -0.481 175.687 176.300 -0.220 0.000 0.987 313 R CA -0.755 55.205 56.100 -0.234 0.000 0.908 313 R CB 1.403 31.366 30.300 -0.562 0.000 1.213 313 R HN 0.137 nan 8.270 nan 0.000 0.468 314 N N 0.014 118.618 118.700 -0.160 0.000 2.357 314 N HA 0.560 5.298 4.740 -0.004 0.000 0.284 314 N C -1.339 174.110 175.510 -0.101 0.000 1.236 314 N CA -0.819 52.138 53.050 -0.155 0.000 0.774 314 N CB 1.774 40.115 38.487 -0.243 0.000 1.534 314 N HN 0.406 nan 8.380 nan 0.000 0.478 315 L N 1.078 122.240 121.223 -0.102 0.000 2.385 315 L HA 0.577 4.915 4.340 -0.004 0.000 0.273 315 L C -1.128 175.703 176.870 -0.065 0.000 0.990 315 L CA -0.818 53.974 54.840 -0.081 0.000 0.821 315 L CB 1.543 43.466 42.059 -0.227 0.000 1.279 315 L HN 0.597 nan 8.230 nan 0.000 0.412 316 I N 2.851 123.426 120.570 0.009 0.000 2.439 316 I HA 0.776 4.944 4.170 -0.004 0.000 0.285 316 I C 0.319 176.526 176.117 0.149 0.000 1.021 316 I CA -0.280 61.001 61.300 -0.031 0.000 1.091 316 I CB 1.820 39.610 38.000 -0.349 0.000 1.242 316 I HN 0.771 nan 8.210 nan 0.000 0.439 317 G N 4.279 113.204 108.800 0.209 0.000 2.356 317 G HA2 0.405 4.363 3.960 -0.004 0.000 0.266 317 G HA3 0.405 4.363 3.960 -0.004 0.000 0.266 317 G C -1.748 173.159 174.900 0.012 0.000 1.312 317 G CA -0.187 44.952 45.100 0.066 0.000 0.922 317 G HN 0.714 nan 8.290 nan 0.000 0.480 318 A N -0.370 122.299 122.820 -0.251 0.000 2.506 318 A HA 0.732 5.050 4.320 -0.004 0.000 0.320 318 A C -0.157 177.214 177.584 -0.355 0.000 1.424 318 A CA -0.186 51.737 52.037 -0.188 0.000 1.044 318 A CB -0.236 18.684 19.000 -0.134 0.000 1.140 318 A HN 0.828 nan 8.150 nan 0.000 0.538 319 Y N 0.639 121.013 120.300 0.124 0.000 2.467 319 Y HA 0.254 4.802 4.550 -0.003 0.000 0.259 319 Y C 0.765 176.786 175.900 0.202 0.000 1.084 319 Y CA -0.123 58.104 58.100 0.211 0.000 1.275 319 Y CB 1.185 39.775 38.460 0.217 0.000 1.208 319 Y HN 0.621 nan 8.280 nan 0.000 0.511 320 C N 2.206 121.643 119.300 0.227 0.000 2.892 320 C HA 0.543 5.001 4.460 -0.004 0.000 0.360 320 C C 0.034 175.080 174.990 0.095 0.000 1.054 320 C CA -0.413 58.692 59.018 0.145 0.000 1.326 320 C CB -1.042 26.770 27.740 0.119 0.000 1.806 320 C HN 0.444 nan 8.230 nan 0.000 0.490 321 T N 1.263 115.867 114.554 0.083 0.000 2.937 321 T HA 0.727 5.075 4.350 -0.004 0.000 0.283 321 T C -0.042 174.720 174.700 0.104 0.000 1.012 321 T CA -0.572 61.575 62.100 0.079 0.000 0.997 321 T CB 1.772 70.680 68.868 0.065 0.000 1.136 321 T HN 0.661 nan 8.240 nan 0.000 0.551 322 S N 0.958 116.730 115.700 0.120 0.000 2.279 322 S HA 0.476 4.943 4.470 -0.004 0.000 0.176 322 S C 0.582 175.329 174.600 0.245 0.000 1.554 322 S CA -0.738 57.581 58.200 0.199 0.000 1.242 322 S CB -1.418 61.825 63.200 0.072 0.000 1.163 322 S HN 0.844 nan 8.310 nan 0.000 0.449 323 L N 1.620 122.994 121.223 0.253 0.000 5.005 323 L HA -0.333 4.004 4.340 -0.004 0.000 0.053 323 L C 1.148 178.065 176.870 0.078 0.000 2.947 323 L CA 2.045 56.957 54.840 0.120 0.000 1.617 323 L CB -0.621 41.482 42.059 0.075 0.000 2.837 323 L HN 0.692 nan 8.230 nan 0.000 0.872 324 D N -0.108 120.330 120.400 0.064 0.000 2.463 324 D HA 0.161 4.799 4.640 -0.004 0.000 0.224 324 D C 0.540 176.869 176.300 0.049 0.000 1.174 324 D CA -0.138 53.889 54.000 0.045 0.000 0.829 324 D CB -0.125 40.692 40.800 0.028 0.000 0.993 324 D HN 0.486 nan 8.370 nan 0.000 0.497 325 M N 1.089 120.729 119.600 0.067 0.000 2.261 325 M HA 0.049 4.527 4.480 -0.004 0.000 0.350 325 M C -0.780 175.543 176.300 0.038 0.000 1.343 325 M CA 0.563 55.894 55.300 0.053 0.000 1.003 325 M CB 0.490 33.125 32.600 0.058 0.000 1.848 325 M HN -0.195 nan 8.290 nan 0.000 0.456 326 T N 5.159 119.727 114.554 0.022 0.000 2.739 326 T HA 0.664 5.011 4.350 -0.004 0.000 0.298 326 T C 0.175 174.881 174.700 0.010 0.000 0.929 326 T CA 0.076 62.187 62.100 0.019 0.000 1.014 326 T CB 0.339 69.207 68.868 0.000 0.000 0.914 326 T HN 0.950 nan 8.240 nan 0.000 0.509 327 G N 2.496 111.326 108.800 0.050 0.000 2.313 327 G HA2 0.522 4.479 3.960 -0.004 0.000 0.296 327 G HA3 0.522 4.479 3.960 -0.004 0.000 0.296 327 G C -1.857 173.127 174.900 0.140 0.000 1.356 327 G CA -1.002 44.112 45.100 0.023 0.000 0.833 327 G HN 0.638 nan 8.290 nan 0.000 0.552 328 F N -0.803 119.150 119.950 0.005 0.000 2.685 328 F HA 0.917 5.442 4.527 -0.004 0.000 0.315 328 F C -0.149 175.656 175.800 0.008 0.000 1.126 328 F CA -0.802 57.209 58.000 0.018 0.000 0.950 328 F CB 1.768 40.789 39.000 0.035 0.000 1.360 328 F HN 1.043 nan 8.300 nan 0.000 0.469 329 S N 0.978 116.796 115.700 0.197 0.000 2.599 329 S HA 0.860 5.328 4.470 -0.004 0.000 0.287 329 S C -1.348 173.384 174.600 0.220 0.000 1.105 329 S CA -0.742 57.504 58.200 0.078 0.000 0.899 329 S CB 1.908 65.115 63.200 0.011 0.000 1.100 329 S HN 0.783 nan 8.310 nan 0.000 0.482 330 I N 1.373 122.030 120.570 0.144 0.000 2.509 330 I HA 0.474 4.642 4.170 -0.004 0.000 0.293 330 I C -0.691 175.482 176.117 0.094 0.000 1.020 330 I CA -0.412 60.987 61.300 0.165 0.000 1.088 330 I CB 2.545 40.670 38.000 0.209 0.000 1.267 330 I HN 0.684 nan 8.210 nan 0.000 0.430 331 T N 6.858 121.465 114.554 0.087 0.000 2.848 331 T HA 0.648 4.995 4.350 -0.004 0.000 0.285 331 T C -0.583 174.151 174.700 0.056 0.000 0.995 331 T CA -0.507 61.626 62.100 0.054 0.000 0.970 331 T CB 1.443 70.326 68.868 0.025 0.000 0.976 331 T HN 0.256 nan 8.240 nan 0.000 0.441 332 L N 3.473 124.739 121.223 0.071 0.000 2.385 332 L HA 0.735 5.073 4.340 -0.004 0.000 0.273 332 L C -1.244 175.673 176.870 0.080 0.000 0.990 332 L CA -1.151 53.729 54.840 0.067 0.000 0.821 332 L CB 1.936 44.043 42.059 0.080 0.000 1.279 332 L HN 0.361 nan 8.230 nan 0.000 0.412 333 L N 3.659 124.891 121.223 0.016 0.000 2.406 333 L HA 0.440 4.778 4.340 -0.004 0.000 0.272 333 L C -0.339 176.527 176.870 -0.006 0.000 0.980 333 L CA -0.359 54.480 54.840 -0.002 0.000 0.831 333 L CB 1.635 43.659 42.059 -0.059 0.000 1.253 333 L HN 0.489 nan 8.230 nan 0.000 0.406 334 K N 4.442 124.862 120.400 0.033 0.000 2.368 334 K HA 0.581 4.899 4.320 -0.004 0.000 0.282 334 K C -0.945 175.655 176.600 0.000 0.000 1.035 334 K CA -0.317 55.984 56.287 0.023 0.000 0.973 334 K CB 0.631 33.162 32.500 0.052 0.000 0.957 334 K HN 0.596 nan 8.250 nan 0.000 0.474 335 V N 0.519 120.427 119.914 -0.011 0.000 2.962 335 V HA 0.527 4.644 4.120 -0.004 0.000 0.313 335 V C -0.987 175.107 176.094 0.001 0.000 1.099 335 V CA -1.036 61.257 62.300 -0.011 0.000 0.971 335 V CB 1.826 33.625 31.823 -0.040 0.000 1.028 335 V HN 0.948 nan 8.190 nan 0.000 0.430 336 D N 0.107 120.514 120.400 0.011 0.000 2.650 336 D HA 0.430 5.068 4.640 -0.004 0.000 0.255 336 D C 0.427 176.740 176.300 0.022 0.000 1.135 336 D CA -0.517 53.492 54.000 0.014 0.000 1.099 336 D CB 0.505 41.315 40.800 0.016 0.000 1.273 336 D HN 0.346 nan 8.370 nan 0.000 0.628 337 D N -0.686 119.728 120.400 0.023 0.000 2.123 337 D HA -0.130 4.508 4.640 -0.004 0.000 0.196 337 D C 1.570 177.895 176.300 0.042 0.000 0.992 337 D CA 1.291 55.309 54.000 0.030 0.000 0.833 337 D CB -0.076 40.739 40.800 0.025 0.000 0.954 337 D HN 0.432 nan 8.370 nan 0.000 0.455 338 E N -0.146 120.077 120.200 0.038 0.000 2.058 338 E HA -0.127 4.220 4.350 -0.004 0.000 0.194 338 E C 2.156 178.793 176.600 0.062 0.000 0.997 338 E CA 1.453 57.879 56.400 0.044 0.000 0.801 338 E CB -0.544 29.177 29.700 0.034 0.000 0.746 338 E HN 0.232 nan 8.360 nan 0.000 0.450 339 T N 0.807 115.398 114.554 0.062 0.000 2.857 339 T HA -0.018 4.330 4.350 -0.004 0.000 0.266 339 T C 1.897 176.679 174.700 0.136 0.000 1.048 339 T CA 0.654 62.806 62.100 0.087 0.000 1.139 339 T CB -0.190 68.714 68.868 0.060 0.000 0.874 339 T HN 0.043 nan 8.240 nan 0.000 0.455 340 L N 0.846 122.134 121.223 0.108 0.000 2.083 340 L HA -0.084 4.254 4.340 -0.004 0.000 0.209 340 L C 3.069 180.049 176.870 0.185 0.000 1.083 340 L CA 1.189 56.114 54.840 0.143 0.000 0.752 340 L CB -0.674 41.429 42.059 0.074 0.000 0.899 340 L HN 0.264 nan 8.230 nan 0.000 0.433 341 A N 0.097 122.993 122.820 0.127 0.000 1.933 341 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 341 A C 2.219 179.881 177.584 0.131 0.000 1.175 341 A CA 1.335 53.440 52.037 0.112 0.000 0.628 341 A CB -0.612 18.433 19.000 0.075 0.000 0.814 341 A HN 0.374 nan 8.150 nan 0.000 0.444 342 L N -1.857 119.450 121.223 0.141 0.000 2.141 342 L HA -0.173 4.164 4.340 -0.004 0.000 0.209 342 L C 2.570 179.562 176.870 0.203 0.000 1.094 342 L CA 1.101 56.023 54.840 0.138 0.000 0.763 342 L CB -0.475 41.656 42.059 0.120 0.000 0.908 342 L HN 0.765 nan 8.230 nan 0.000 0.437 343 W N 1.748 123.102 121.300 0.090 0.000 2.355 343 W HA -0.210 4.448 4.660 -0.003 0.000 0.309 343 W C 1.685 178.361 176.519 0.260 0.000 1.206 343 W CA 1.551 58.985 57.345 0.148 0.000 1.284 343 W CB 0.005 29.514 29.460 0.082 0.000 1.145 343 W HN 0.237 nan 8.180 nan 0.000 0.502 344 D N 0.850 121.403 120.400 0.254 0.000 2.312 344 D HA 0.015 4.653 4.640 -0.004 0.000 0.211 344 D C 1.045 177.477 176.300 0.220 0.000 0.964 344 D CA 0.852 54.945 54.000 0.156 0.000 0.877 344 D CB -0.527 40.348 40.800 0.125 0.000 0.924 344 D HN -0.035 nan 8.370 nan 0.000 0.515 345 A N 1.750 124.659 122.820 0.148 0.000 2.507 345 A HA 0.206 4.524 4.320 -0.004 0.000 0.235 345 A C -2.144 175.433 177.584 -0.011 0.000 1.070 345 A CA -0.743 51.333 52.037 0.066 0.000 0.768 345 A CB -0.301 18.708 19.000 0.015 0.000 1.011 345 A HN -0.060 nan 8.150 nan 0.000 0.502 346 P HA 0.198 nan 4.420 nan 0.000 0.265 346 P C -0.675 176.277 177.300 -0.580 0.000 1.187 346 P CA 0.319 63.247 63.100 -0.288 0.000 0.766 346 P CB 0.600 32.201 31.700 -0.164 0.000 0.820 347 V N 4.781 124.103 119.914 -0.986 0.000 2.733 347 V HA 0.391 4.509 4.120 -0.004 0.000 0.306 347 V C -1.375 174.152 176.094 -0.944 0.000 1.084 347 V CA -0.475 61.275 62.300 -0.918 0.000 0.905 347 V CB 1.573 32.790 31.823 -1.010 0.000 1.010 347 V HN 0.531 nan 8.190 nan 0.000 0.424 348 H N 4.963 123.890 119.070 -0.240 0.000 2.716 348 H HA 0.535 5.089 4.556 -0.004 0.000 0.260 348 H C -0.053 175.204 175.328 -0.117 0.000 1.280 348 H CA 0.123 56.080 56.048 -0.151 0.000 1.506 348 H CB 1.383 31.091 29.762 -0.090 0.000 1.514 348 H HN 0.852 nan 8.280 nan 0.000 0.502 349 T N -1.290 113.237 114.554 -0.045 0.000 2.887 349 T HA 0.317 4.665 4.350 -0.004 0.000 0.292 349 T C -2.072 172.564 174.700 -0.106 0.000 1.087 349 T CA -2.193 59.867 62.100 -0.066 0.000 1.009 349 T CB 2.696 71.541 68.868 -0.038 0.000 1.203 349 T HN -0.073 nan 8.240 nan 0.000 0.518 350 P HA 0.041 nan 4.420 nan 0.000 0.216 350 P C 1.318 178.527 177.300 -0.151 0.000 1.150 350 P CA 1.478 64.375 63.100 -0.337 0.000 0.837 350 P CB -0.135 31.143 31.700 -0.703 0.000 0.786 351 A N -2.043 120.682 122.820 -0.159 0.000 2.115 351 A HA 0.191 4.509 4.320 -0.004 0.000 0.211 351 A C 0.859 178.543 177.584 0.168 0.000 1.169 351 A CA 0.522 52.526 52.037 -0.056 0.000 0.787 351 A CB -0.160 18.690 19.000 -0.249 0.000 0.858 351 A HN 0.095 nan 8.150 nan 0.000 0.474 352 L N 0.403 121.692 121.223 0.109 0.000 2.406 352 L HA 0.435 4.773 4.340 -0.004 0.000 0.272 352 L C -1.344 175.404 176.870 -0.205 0.000 0.980 352 L CA -0.586 54.263 54.840 0.014 0.000 0.831 352 L CB 1.969 43.957 42.059 -0.118 0.000 1.253 352 L HN 0.294 nan 8.230 nan 0.000 0.406 353 N N 3.777 122.410 118.700 -0.112 0.000 2.519 353 N HA 0.601 5.338 4.740 -0.004 0.000 0.291 353 N C -1.636 173.941 175.510 0.111 0.000 1.107 353 N CA -0.453 52.545 53.050 -0.086 0.000 0.904 353 N CB 1.400 39.940 38.487 0.089 0.000 1.500 353 N HN 0.474 nan 8.380 nan 0.000 0.510 354 W N 3.052 124.298 121.300 -0.090 0.000 3.005 354 W HA 0.821 5.479 4.660 -0.003 0.000 0.343 354 W C 0.033 176.490 176.519 -0.104 0.000 1.243 354 W CA -0.471 56.836 57.345 -0.063 0.000 1.186 354 W CB 0.100 29.509 29.460 -0.085 0.000 1.453 354 W HN 0.755 nan 8.180 nan 0.000 0.575 355 G N 1.187 110.172 108.800 0.308 0.000 2.757 355 G HA2 0.022 3.980 3.960 -0.004 0.000 0.638 355 G HA3 0.022 3.980 3.960 -0.004 0.000 0.638 355 G C -0.198 174.835 174.900 0.221 0.000 1.344 355 G CA -0.392 44.831 45.100 0.205 0.000 0.855 355 G HN 1.187 nan 8.290 nan 0.000 0.537 356 K N 0.000 120.502 120.400 0.169 0.000 2.780 356 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 356 K CA 0.000 56.384 56.287 0.162 0.000 0.838 356 K CB 0.000 32.559 32.500 0.098 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543