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 3pnm_1_C DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGAEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGAXXXXXX XXXSFTLADN 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 0.000 176.285 176.300 -0.025 0.000 2.045 10 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 10 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 11 V N 0.622 120.519 119.914 -0.028 0.000 2.548 11 V HA 0.087 4.206 4.120 -0.002 0.000 0.249 11 V C 2.412 178.488 176.094 -0.030 0.000 1.055 11 V CA 1.090 63.372 62.300 -0.030 0.000 1.065 11 V CB -0.782 31.020 31.823 -0.035 0.000 0.681 11 V HN 0.190 nan 8.190 nan 0.000 0.462 12 L N 0.297 121.502 121.223 -0.031 0.000 2.093 12 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 12 L C 2.638 179.496 176.870 -0.020 0.000 1.085 12 L CA 1.892 56.716 54.840 -0.027 0.000 0.755 12 L CB -0.571 41.472 42.059 -0.027 0.000 0.904 12 L HN 0.344 nan 8.230 nan 0.000 0.435 13 D N -0.173 120.214 120.400 -0.021 0.000 2.117 13 D HA -0.217 4.422 4.640 -0.002 0.000 0.197 13 D C 2.002 178.289 176.300 -0.021 0.000 0.987 13 D CA 1.284 55.272 54.000 -0.020 0.000 0.829 13 D CB -0.038 40.749 40.800 -0.023 0.000 0.961 13 D HN 0.409 nan 8.370 nan 0.000 0.460 14 E N 0.552 120.739 120.200 -0.022 0.000 2.077 14 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 14 E C 2.259 178.848 176.600 -0.020 0.000 0.989 14 E CA 0.843 57.230 56.400 -0.022 0.000 0.800 14 E CB 0.007 29.694 29.700 -0.023 0.000 0.746 14 E HN 0.357 nan 8.360 nan 0.000 0.452 15 Q N 0.208 119.997 119.800 -0.018 0.000 2.050 15 Q HA -0.135 4.203 4.340 -0.002 0.000 0.202 15 Q C 2.334 178.331 176.000 -0.005 0.000 0.980 15 Q CA 1.042 56.837 55.803 -0.014 0.000 0.840 15 Q CB -0.068 28.660 28.738 -0.016 0.000 0.898 15 Q HN 0.302 nan 8.270 nan 0.000 0.424 16 L N 0.076 121.297 121.223 -0.004 0.000 2.093 16 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 16 L C 2.486 179.355 176.870 -0.001 0.000 1.085 16 L CA 0.785 55.627 54.840 0.004 0.000 0.755 16 L CB -0.518 41.543 42.059 0.003 0.000 0.904 16 L HN 0.214 nan 8.230 nan 0.000 0.435 17 A N 0.327 123.140 122.820 -0.013 0.000 1.902 17 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 17 A C 2.394 179.966 177.584 -0.020 0.000 1.181 17 A CA 1.684 53.709 52.037 -0.019 0.000 0.623 17 A CB -1.228 17.757 19.000 -0.024 0.000 0.818 17 A HN 0.430 nan 8.150 nan 0.000 0.443 18 G N 0.054 108.842 108.800 -0.020 0.000 2.480 18 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 18 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 18 G C 1.507 176.391 174.900 -0.026 0.000 1.200 18 G CA 1.245 46.329 45.100 -0.027 0.000 0.782 18 G HN 0.508 nan 8.290 nan 0.000 0.554 19 L N 1.399 122.628 121.223 0.009 0.000 2.010 19 L HA -0.138 4.201 4.340 -0.002 0.000 0.219 19 L C 3.101 180.010 176.870 0.064 0.000 1.077 19 L CA 2.705 57.586 54.840 0.068 0.000 0.773 19 L CB -0.616 41.490 42.059 0.078 0.000 0.892 19 L HN 0.269 nan 8.230 nan 0.000 0.436 20 A N -1.242 121.595 122.820 0.029 0.000 1.930 20 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 20 A C 2.294 179.874 177.584 -0.008 0.000 1.175 20 A CA 1.801 53.853 52.037 0.024 0.000 0.627 20 A CB -0.455 18.548 19.000 0.006 0.000 0.815 20 A HN 0.518 nan 8.150 nan 0.000 0.443 21 K N -0.231 120.147 120.400 -0.038 0.000 2.155 21 K HA 0.085 4.404 4.320 -0.002 0.000 0.203 21 K C 2.046 178.579 176.600 -0.113 0.000 1.052 21 K CA 0.923 57.174 56.287 -0.059 0.000 0.948 21 K CB -0.198 32.268 32.500 -0.055 0.000 0.728 21 K HN 0.419 nan 8.250 nan 0.000 0.448 22 A N 0.666 123.370 122.820 -0.193 0.000 2.067 22 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 22 A C 0.265 177.456 177.584 -0.657 0.000 1.156 22 A CA 0.847 52.628 52.037 -0.427 0.000 0.683 22 A CB -0.032 18.654 19.000 -0.523 0.000 0.808 22 A HN 0.219 nan 8.150 nan 0.000 0.455 23 H N -0.959 118.104 119.070 -0.012 0.000 2.607 23 H HA 0.206 4.761 4.556 -0.002 0.000 0.248 23 H C -2.226 173.097 175.328 -0.008 0.000 1.355 23 H CA -1.760 54.282 56.048 -0.010 0.000 1.524 23 H CB 0.668 30.425 29.762 -0.009 0.000 1.563 23 H HN 0.244 nan 8.280 nan 0.000 0.509 24 P HA -0.145 nan 4.420 nan 0.000 0.223 24 P C 1.405 178.733 177.300 0.046 0.000 1.144 24 P CA 0.942 64.064 63.100 0.036 0.000 0.783 24 P CB 0.239 31.947 31.700 0.013 0.000 0.771 25 S N -1.655 114.085 115.700 0.066 0.000 2.607 25 S HA 0.057 4.525 4.470 -0.002 0.000 0.224 25 S C 0.770 175.396 174.600 0.044 0.000 0.969 25 S CA -0.113 58.113 58.200 0.044 0.000 0.927 25 S CB -0.889 62.332 63.200 0.035 0.000 0.772 25 S HN 0.045 nan 8.310 nan 0.000 0.533 26 L N 1.099 122.359 121.223 0.062 0.000 2.334 26 L HA 0.537 4.876 4.340 -0.002 0.000 0.272 26 L C -0.342 176.555 176.870 0.046 0.000 1.020 26 L CA -0.661 54.211 54.840 0.054 0.000 0.812 26 L CB 1.953 44.051 42.059 0.065 0.000 1.264 26 L HN -0.027 nan 8.230 nan 0.000 0.439 27 T N 2.765 117.346 114.554 0.044 0.000 2.792 27 T HA 0.411 4.759 4.350 -0.002 0.000 0.280 27 T C -0.635 174.076 174.700 0.018 0.000 0.990 27 T CA -0.351 61.768 62.100 0.031 0.000 0.960 27 T CB 1.525 70.415 68.868 0.037 0.000 0.939 27 T HN 0.225 nan 8.240 nan 0.000 0.439 28 L N 5.081 126.299 121.223 -0.008 0.000 2.261 28 L HA 0.354 4.692 4.340 -0.002 0.000 0.289 28 L C 0.068 176.882 176.870 -0.093 0.000 1.059 28 L CA -0.282 54.534 54.840 -0.040 0.000 0.816 28 L CB 0.053 42.093 42.059 -0.032 0.000 1.191 28 L HN 0.644 nan 8.230 nan 0.000 0.431 29 H N 4.407 123.291 119.070 -0.311 0.000 2.511 29 H HA 0.370 4.925 4.556 -0.002 0.000 0.346 29 H C -0.990 174.146 175.328 -0.319 0.000 1.128 29 H CA -0.482 55.316 56.048 -0.416 0.000 1.342 29 H CB 1.253 30.453 29.762 -0.937 0.000 1.470 29 H HN 0.576 nan 8.280 nan 0.000 0.546 30 Q N 2.095 121.564 119.800 -0.552 0.000 2.301 30 Q HA 0.124 4.463 4.340 -0.002 0.000 0.267 30 Q C -0.647 175.234 176.000 -0.199 0.000 1.035 30 Q CA -0.739 54.898 55.803 -0.278 0.000 0.856 30 Q CB 1.369 29.979 28.738 -0.214 0.000 1.337 30 Q HN 0.849 nan 8.270 nan 0.000 0.450 31 D N 1.412 121.790 120.400 -0.037 0.000 3.038 31 D HA -0.133 4.506 4.640 -0.002 0.000 0.229 31 D C -2.229 174.165 176.300 0.157 0.000 1.182 31 D CA 0.065 54.085 54.000 0.034 0.000 0.852 31 D CB 0.072 40.867 40.800 -0.009 0.000 0.932 31 D HN 0.210 nan 8.370 nan 0.000 0.406 32 P HA 0.258 nan 4.420 nan 0.000 0.282 32 P C -0.471 176.951 177.300 0.203 0.000 1.259 32 P CA -0.728 62.490 63.100 0.196 0.000 0.826 32 P CB 1.235 33.062 31.700 0.211 0.000 1.064 33 V N 3.623 123.605 119.914 0.113 0.000 2.439 33 V HA 0.186 4.304 4.120 -0.002 0.000 0.271 33 V C 0.042 176.217 176.094 0.134 0.000 1.040 33 V CA 0.512 62.837 62.300 0.043 0.000 1.002 33 V CB -1.446 30.393 31.823 0.026 0.000 1.000 33 V HN 0.649 nan 8.190 nan 0.000 0.477 34 Y N 2.787 123.140 120.300 0.089 0.000 2.705 34 Y HA 0.870 5.418 4.550 -0.002 0.000 0.332 34 Y C -1.067 174.871 175.900 0.063 0.000 1.221 34 Y CA -1.614 56.516 58.100 0.049 0.000 1.059 34 Y CB 1.564 40.026 38.460 0.004 0.000 1.298 34 Y HN 0.169 nan 8.280 nan 0.000 0.459 35 V N 1.562 121.629 119.914 0.254 0.000 2.656 35 V HA 0.808 4.927 4.120 -0.002 0.000 0.307 35 V C -0.329 175.887 176.094 0.202 0.000 1.051 35 V CA -0.072 62.320 62.300 0.154 0.000 0.893 35 V CB 1.586 33.469 31.823 0.099 0.000 0.999 35 V HN 1.121 nan 8.190 nan 0.000 0.426 36 T N 1.211 115.857 114.554 0.154 0.000 2.887 36 T HA 0.641 4.990 4.350 -0.002 0.000 0.292 36 T C -0.330 174.415 174.700 0.076 0.000 1.087 36 T CA -1.054 61.122 62.100 0.126 0.000 1.009 36 T CB 1.576 70.533 68.868 0.147 0.000 1.203 36 T HN 0.503 nan 8.240 nan 0.000 0.518 37 R N 0.313 120.846 120.500 0.055 0.000 2.623 37 R HA 0.432 4.771 4.340 -0.002 0.000 0.271 37 R C 1.639 177.962 176.300 0.039 0.000 1.043 37 R CA 0.226 56.349 56.100 0.038 0.000 1.083 37 R CB 0.306 30.621 30.300 0.026 0.000 0.974 37 R HN 0.860 nan 8.270 nan 0.000 0.436 38 A N 2.640 125.480 122.820 0.033 0.000 2.070 38 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 38 A C 1.148 178.746 177.584 0.023 0.000 1.159 38 A CA 1.760 53.814 52.037 0.029 0.000 0.656 38 A CB -0.239 18.776 19.000 0.024 0.000 0.800 38 A HN 0.864 nan 8.150 nan 0.000 0.453 39 D N -0.626 119.785 120.400 0.019 0.000 2.363 39 D HA 0.382 5.020 4.640 -0.002 0.000 0.214 39 D C 0.497 176.804 176.300 0.012 0.000 1.093 39 D CA 0.448 54.456 54.000 0.013 0.000 0.837 39 D CB -0.431 40.374 40.800 0.008 0.000 0.948 39 D HN 0.308 nan 8.370 nan 0.000 0.507 40 A N 1.933 124.763 122.820 0.018 0.000 2.371 40 A HA 0.492 4.811 4.320 -0.002 0.000 0.257 40 A C -2.167 175.424 177.584 0.011 0.000 1.089 40 A CA -1.086 50.959 52.037 0.013 0.000 0.794 40 A CB 0.064 19.075 19.000 0.018 0.000 1.029 40 A HN 0.082 nan 8.150 nan 0.000 0.488 41 P HA 0.239 nan 4.420 nan 0.000 0.276 41 P C -0.761 176.534 177.300 -0.009 0.000 1.230 41 P CA -0.036 63.056 63.100 -0.012 0.000 0.776 41 P CB 0.877 32.563 31.700 -0.024 0.000 0.888 42 V N 3.342 123.250 119.914 -0.009 0.000 2.348 42 V HA 0.357 4.475 4.120 -0.002 0.000 0.270 42 V C 0.921 177.008 176.094 -0.011 0.000 1.037 42 V CA -0.728 61.568 62.300 -0.007 0.000 0.872 42 V CB 0.526 32.346 31.823 -0.004 0.000 1.002 42 V HN 0.721 nan 8.190 nan 0.000 0.464 43 A N 4.081 126.895 122.820 -0.010 0.000 2.440 43 A HA 0.574 4.892 4.320 -0.002 0.000 0.251 43 A C 1.425 179.003 177.584 -0.010 0.000 1.089 43 A CA 0.615 52.645 52.037 -0.012 0.000 0.779 43 A CB -0.073 18.922 19.000 -0.010 0.000 1.022 43 A HN 2.041 nan 8.150 nan 0.000 0.492 44 G N 1.445 110.238 108.800 -0.013 0.000 2.176 44 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.232 44 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.232 44 G C 0.047 174.941 174.900 -0.010 0.000 0.986 44 G CA 0.580 45.674 45.100 -0.010 0.000 0.643 44 G HN 0.865 nan 8.290 nan 0.000 0.522 45 K N -0.026 120.366 120.400 -0.013 0.000 2.422 45 K HA 0.630 4.948 4.320 -0.002 0.000 0.251 45 K C 0.115 176.705 176.600 -0.017 0.000 0.933 45 K CA -0.999 55.282 56.287 -0.012 0.000 0.798 45 K CB 3.092 35.587 32.500 -0.009 0.000 1.238 45 K HN 0.040 nan 8.250 nan 0.000 0.428 46 V N 2.516 122.421 119.914 -0.016 0.000 2.557 46 V HA 0.036 4.154 4.120 -0.002 0.000 0.301 46 V C 0.298 176.382 176.094 -0.017 0.000 1.026 46 V CA 0.064 62.353 62.300 -0.019 0.000 1.137 46 V CB 0.551 32.367 31.823 -0.011 0.000 0.917 46 V HN 0.880 nan 8.190 nan 0.000 0.484 47 A N 6.203 129.009 122.820 -0.023 0.000 2.327 47 A HA 0.718 5.036 4.320 -0.002 0.000 0.283 47 A C -0.711 176.866 177.584 -0.011 0.000 1.127 47 A CA -0.400 51.625 52.037 -0.020 0.000 0.810 47 A CB 0.672 19.652 19.000 -0.033 0.000 1.066 47 A HN 0.730 nan 8.150 nan 0.000 0.492 48 L N 2.260 123.482 121.223 -0.001 0.000 2.333 48 L HA 0.714 5.052 4.340 -0.002 0.000 0.280 48 L C -0.899 175.982 176.870 0.019 0.000 1.004 48 L CA -0.274 54.572 54.840 0.010 0.000 0.820 48 L CB 1.480 43.546 42.059 0.010 0.000 1.247 48 L HN 0.715 nan 8.230 nan 0.000 0.416 49 L N 3.620 124.860 121.223 0.028 0.000 2.436 49 L HA 0.748 5.086 4.340 -0.002 0.000 0.268 49 L C -0.717 176.182 176.870 0.047 0.000 0.974 49 L CA 0.111 54.978 54.840 0.044 0.000 0.826 49 L CB 2.055 44.142 42.059 0.046 0.000 1.291 49 L HN 0.723 nan 8.230 nan 0.000 0.406 50 S N 2.127 117.838 115.700 0.019 0.000 2.851 50 S HA 1.036 5.504 4.470 -0.002 0.000 0.313 50 S C -0.657 173.875 174.600 -0.113 0.000 1.163 50 S CA 0.031 58.164 58.200 -0.111 0.000 0.850 50 S CB 2.052 65.104 63.200 -0.246 0.000 1.245 50 S HN 1.061 nan 8.310 nan 0.000 0.558 51 G N -1.170 107.402 108.800 -0.379 0.000 2.328 51 G HA2 0.561 4.520 3.960 -0.002 0.000 0.295 51 G HA3 0.561 4.520 3.960 -0.002 0.000 0.295 51 G C -0.450 174.459 174.900 0.015 0.000 1.413 51 G CA 0.215 45.240 45.100 -0.125 0.000 0.817 51 G HN 1.538 nan 8.290 nan 0.000 0.546 52 G N -1.779 107.147 108.800 0.211 0.000 2.325 52 G HA2 0.675 4.634 3.960 -0.002 0.000 0.295 52 G HA3 0.675 4.634 3.960 -0.002 0.000 0.295 52 G C 0.186 175.211 174.900 0.208 0.000 1.274 52 G CA 0.358 45.621 45.100 0.272 0.000 0.857 52 G HN 1.835 nan 8.290 nan 0.000 0.499 53 G N 0.015 108.909 108.800 0.156 0.000 2.491 53 G HA2 0.449 4.408 3.960 -0.002 0.000 0.238 53 G HA3 0.449 4.408 3.960 -0.002 0.000 0.238 53 G C 0.571 175.553 174.900 0.137 0.000 1.277 53 G CA 0.900 46.057 45.100 0.095 0.000 0.851 53 G HN 0.886 nan 8.290 nan 0.000 0.573 54 S N -0.385 115.351 115.700 0.060 0.000 2.589 54 S HA 0.475 4.944 4.470 -0.002 0.000 0.265 54 S C 1.412 176.012 174.600 -0.001 0.000 1.342 54 S CA 0.968 59.185 58.200 0.028 0.000 1.005 54 S CB 1.012 64.195 63.200 -0.028 0.000 0.909 54 S HN 1.965 nan 8.310 nan 0.000 0.555 55 G N -0.028 108.771 108.800 -0.003 0.000 2.144 55 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.218 55 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.218 55 G C 0.355 175.347 174.900 0.154 0.000 0.988 55 G CA 0.202 45.298 45.100 -0.005 0.000 0.659 55 G HN 1.059 nan 8.290 nan 0.000 0.522 56 A N -0.403 122.506 122.820 0.149 0.000 2.469 56 A HA 0.644 4.963 4.320 -0.002 0.000 0.245 56 A C 0.721 178.352 177.584 0.077 0.000 1.221 56 A CA 0.712 52.834 52.037 0.142 0.000 0.946 56 A CB 0.201 19.296 19.000 0.159 0.000 1.049 56 A HN 0.455 nan 8.150 nan 0.000 0.529 57 E N 1.355 121.582 120.200 0.046 0.000 2.653 57 E HA -0.002 4.347 4.350 -0.002 0.000 0.264 57 E C -1.603 174.983 176.600 -0.024 0.000 0.949 57 E CA -0.327 56.071 56.400 -0.004 0.000 0.953 57 E CB 0.574 30.266 29.700 -0.013 0.000 0.925 57 E HN 0.273 nan 8.360 nan 0.000 0.475 58 P HA -0.084 nan 4.420 nan 0.000 0.245 58 P C -0.023 177.105 177.300 -0.286 0.000 1.212 58 P CA 0.492 63.456 63.100 -0.226 0.000 0.774 58 P CB 0.347 31.821 31.700 -0.377 0.000 0.999 59 M N 1.086 120.660 119.600 -0.043 0.000 2.194 59 M HA 0.052 4.530 4.480 -0.002 0.000 0.347 59 M C 0.676 176.976 176.300 0.001 0.000 1.439 59 M CA 0.287 55.593 55.300 0.011 0.000 1.131 59 M CB 0.180 32.755 32.600 -0.042 0.000 1.733 59 M HN 0.017 nan 8.290 nan 0.000 0.467 60 H N 2.554 121.715 119.070 0.151 0.000 2.827 60 H HA 0.086 4.641 4.556 -0.002 0.000 0.269 60 H C 1.633 177.007 175.328 0.077 0.000 1.031 60 H CA 0.166 56.346 56.048 0.220 0.000 1.202 60 H CB 0.457 30.355 29.762 0.226 0.000 1.511 60 H HN 0.793 nan 8.280 nan 0.000 0.517 61 C N 0.841 120.210 119.300 0.114 0.000 2.425 61 C HA -0.071 4.388 4.460 -0.002 0.000 0.277 61 C C 2.893 177.830 174.990 -0.088 0.000 1.280 61 C CA 1.355 60.397 59.018 0.041 0.000 1.744 61 C CB -1.270 26.494 27.740 0.040 0.000 1.989 61 C HN 0.670 nan 8.230 nan 0.000 0.491 62 G N -1.548 107.095 108.800 -0.261 0.000 2.586 62 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.215 62 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.215 62 G C 0.848 175.442 174.900 -0.509 0.000 1.128 62 G CA 0.413 45.251 45.100 -0.436 0.000 0.774 62 G HN 0.722 nan 8.290 nan 0.000 0.543 63 Y N -0.181 120.128 120.300 0.016 0.000 2.658 63 Y HA 0.449 4.997 4.550 -0.002 0.000 0.276 63 Y C 0.648 176.541 175.900 -0.013 0.000 1.167 63 Y CA -0.877 57.223 58.100 -0.001 0.000 1.230 63 Y CB 0.442 38.926 38.460 0.040 0.000 1.144 63 Y HN -0.006 nan 8.280 nan 0.000 0.529 64 I N 1.182 121.790 120.570 0.064 0.000 2.325 64 I HA 0.580 4.748 4.170 -0.002 0.000 0.291 64 I C 0.623 176.741 176.117 0.002 0.000 1.019 64 I CA 0.087 61.413 61.300 0.043 0.000 1.302 64 I CB 0.882 38.904 38.000 0.035 0.000 1.401 64 I HN 0.309 nan 8.210 nan 0.000 0.485 65 G N 4.794 113.598 108.800 0.006 0.000 2.356 65 G HA2 0.004 3.962 3.960 -0.002 0.000 0.300 65 G HA3 0.004 3.962 3.960 -0.002 0.000 0.300 65 G C -1.439 173.452 174.900 -0.014 0.000 1.331 65 G CA -0.883 44.215 45.100 -0.003 0.000 0.905 65 G HN 0.530 nan 8.290 nan 0.000 0.587 66 Q N -0.108 119.695 119.800 0.005 0.000 2.286 66 Q HA 0.387 4.725 4.340 -0.002 0.000 0.290 66 Q C 1.434 177.381 176.000 -0.089 0.000 1.049 66 Q CA 1.941 57.741 55.803 -0.005 0.000 0.923 66 Q CB 0.133 28.911 28.738 0.067 0.000 1.183 66 Q HN 2.436 nan 8.270 nan 0.000 0.383 67 G N 2.690 111.433 108.800 -0.095 0.000 2.175 67 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.244 67 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.244 67 G C -0.114 174.695 174.900 -0.151 0.000 0.982 67 G CA 0.479 45.488 45.100 -0.153 0.000 0.641 67 G HN 0.633 nan 8.290 nan 0.000 0.527 68 M N -1.400 118.141 119.600 -0.098 0.000 2.262 68 M HA 0.612 5.091 4.480 -0.002 0.000 0.503 68 M C -0.414 175.881 176.300 -0.008 0.000 2.129 68 M CA -0.596 54.666 55.300 -0.063 0.000 0.869 68 M CB 0.363 32.924 32.600 -0.064 0.000 3.765 68 M HN -0.003 nan 8.290 nan 0.000 0.742 69 L N 1.203 122.449 121.223 0.039 0.000 2.426 69 L HA 0.193 4.532 4.340 -0.002 0.000 0.271 69 L C 0.796 177.689 176.870 0.038 0.000 1.169 69 L CA -0.254 54.620 54.840 0.056 0.000 0.836 69 L CB 1.020 43.146 42.059 0.112 0.000 1.112 69 L HN 0.684 nan 8.230 nan 0.000 0.465 70 S N 0.668 116.385 115.700 0.028 0.000 2.458 70 S HA 0.182 4.651 4.470 -0.002 0.000 0.223 70 S C 0.567 175.190 174.600 0.038 0.000 1.019 70 S CA 0.485 58.699 58.200 0.023 0.000 0.937 70 S CB 0.415 63.618 63.200 0.006 0.000 0.788 70 S HN 0.886 nan 8.310 nan 0.000 0.511 71 G N -0.235 108.593 108.800 0.047 0.000 2.623 71 G HA2 0.678 4.637 3.960 -0.002 0.000 0.290 71 G HA3 0.678 4.637 3.960 -0.002 0.000 0.290 71 G C -2.053 172.895 174.900 0.079 0.000 1.437 71 G CA -0.125 45.016 45.100 0.068 0.000 0.798 71 G HN 0.394 nan 8.290 nan 0.000 0.488 72 A N -1.048 121.836 122.820 0.107 0.000 2.574 72 A HA 0.661 4.980 4.320 -0.002 0.000 0.297 72 A C -0.905 176.755 177.584 0.128 0.000 1.062 72 A CA -0.498 51.603 52.037 0.107 0.000 0.686 72 A CB 1.137 20.225 19.000 0.146 0.000 1.285 72 A HN 1.460 nan 8.150 nan 0.000 0.403 73 C N 3.357 122.720 119.300 0.105 0.000 2.281 73 C HA 0.714 5.172 4.460 -0.002 0.000 0.323 73 C C -2.466 172.592 174.990 0.112 0.000 1.270 73 C CA -1.132 57.952 59.018 0.110 0.000 1.559 73 C CB 0.714 28.475 27.740 0.035 0.000 2.239 73 C HN 0.656 nan 8.230 nan 0.000 0.488 74 P HA 0.386 nan 4.420 nan 0.000 0.290 74 P C 0.084 177.427 177.300 0.071 0.000 1.276 74 P CA 0.625 63.787 63.100 0.104 0.000 0.808 74 P CB 1.324 33.077 31.700 0.089 0.000 0.966 75 G N 2.248 111.086 108.800 0.064 0.000 2.568 75 G HA2 0.297 4.256 3.960 -0.002 0.000 0.293 75 G HA3 0.297 4.256 3.960 -0.002 0.000 0.293 75 G C -0.132 174.773 174.900 0.008 0.000 1.347 75 G CA -0.436 44.681 45.100 0.029 0.000 1.039 75 G HN 0.381 nan 8.290 nan 0.000 0.523 76 E N -0.618 119.572 120.200 -0.016 0.000 2.435 76 E HA 0.047 4.396 4.350 -0.002 0.000 0.254 76 E C 0.698 177.257 176.600 -0.068 0.000 1.289 76 E CA -0.413 55.962 56.400 -0.041 0.000 0.983 76 E CB 0.424 30.096 29.700 -0.046 0.000 1.010 76 E HN 0.097 nan 8.360 nan 0.000 0.509 77 I N 2.127 122.625 120.570 -0.121 0.000 2.845 77 I HA -0.206 3.963 4.170 -0.002 0.000 0.290 77 I C 0.685 176.696 176.117 -0.175 0.000 1.202 77 I CA 0.755 61.907 61.300 -0.246 0.000 1.406 77 I CB -1.265 36.529 38.000 -0.342 0.000 1.383 77 I HN 0.464 nan 8.210 nan 0.000 0.549 78 F N 1.941 121.798 119.950 -0.154 0.000 2.825 78 F HA -0.254 4.272 4.527 -0.002 0.000 0.358 78 F C 1.174 176.685 175.800 -0.482 0.000 0.639 78 F CA 1.075 58.860 58.000 -0.358 0.000 1.153 78 F CB -2.260 36.539 39.000 -0.335 0.000 1.610 78 F HN 0.567 nan 8.300 nan 0.000 0.305 79 T N -2.225 112.260 114.554 -0.115 0.000 2.895 79 T HA 0.620 4.969 4.350 -0.002 0.000 0.283 79 T C 0.273 174.928 174.700 -0.074 0.000 1.014 79 T CA 0.099 62.109 62.100 -0.149 0.000 1.037 79 T CB 2.254 71.055 68.868 -0.112 0.000 1.006 79 T HN 0.351 nan 8.240 nan 0.000 0.468 80 S N 3.681 119.349 115.700 -0.053 0.000 2.563 80 S HA 0.264 4.733 4.470 -0.002 0.000 0.284 80 S C -2.082 172.531 174.600 0.021 0.000 1.331 80 S CA -0.952 57.267 58.200 0.031 0.000 1.047 80 S CB -0.261 62.977 63.200 0.063 0.000 0.859 80 S HN 0.749 nan 8.310 nan 0.000 0.514 81 P HA 0.184 nan 4.420 nan 0.000 0.275 81 P C -0.261 177.001 177.300 -0.063 0.000 1.228 81 P CA -0.405 62.688 63.100 -0.011 0.000 0.786 81 P CB 0.227 31.919 31.700 -0.012 0.000 0.927 82 T N -0.561 113.962 114.554 -0.051 0.000 2.898 82 T HA 0.172 4.521 4.350 -0.002 0.000 0.301 82 T C -1.511 173.128 174.700 -0.102 0.000 1.049 82 T CA -1.376 60.688 62.100 -0.060 0.000 1.095 82 T CB -0.193 68.656 68.868 -0.032 0.000 0.976 82 T HN 0.301 nan 8.240 nan 0.000 0.539 83 P HA -0.073 nan 4.420 nan 0.000 0.223 83 P C 1.207 178.458 177.300 -0.081 0.000 1.151 83 P CA 0.906 63.923 63.100 -0.137 0.000 0.787 83 P CB 0.003 31.635 31.700 -0.114 0.000 0.788 84 D N 1.296 121.666 120.400 -0.049 0.000 2.149 84 D HA -0.211 4.428 4.640 -0.002 0.000 0.198 84 D C 1.534 177.864 176.300 0.051 0.000 0.990 84 D CA 1.419 55.426 54.000 0.012 0.000 0.839 84 D CB -0.661 40.149 40.800 0.016 0.000 0.948 84 D HN 0.200 nan 8.370 nan 0.000 0.460 85 K N 0.284 120.689 120.400 0.008 0.000 2.001 85 K HA 0.007 4.326 4.320 -0.002 0.000 0.208 85 K C 2.568 179.071 176.600 -0.162 0.000 1.048 85 K CA 1.045 57.337 56.287 0.009 0.000 0.932 85 K CB -0.135 32.393 32.500 0.047 0.000 0.715 85 K HN 0.175 nan 8.250 nan 0.000 0.437 86 I N 0.500 120.953 120.570 -0.195 0.000 2.151 86 I HA -0.314 3.854 4.170 -0.002 0.000 0.243 86 I C 2.314 178.319 176.117 -0.188 0.000 1.080 86 I CA 1.426 62.563 61.300 -0.270 0.000 1.339 86 I CB -0.326 37.384 38.000 -0.483 0.000 1.039 86 I HN 0.087 nan 8.210 nan 0.000 0.409 87 F N 1.950 121.752 119.950 -0.247 0.000 2.084 87 F HA -0.198 4.328 4.527 -0.002 0.000 0.296 87 F C 2.595 178.255 175.800 -0.235 0.000 1.111 87 F CA 1.653 59.533 58.000 -0.199 0.000 1.224 87 F CB -0.206 38.707 39.000 -0.145 0.000 0.991 87 F HN -0.056 nan 8.300 nan 0.000 0.471 88 E N -0.001 120.112 120.200 -0.144 0.000 2.058 88 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 88 E C 2.511 178.662 176.600 -0.749 0.000 0.997 88 E CA 1.404 57.602 56.400 -0.337 0.000 0.801 88 E CB -1.514 28.141 29.700 -0.076 0.000 0.746 88 E HN 0.561 nan 8.360 nan 0.000 0.450 89 C N 0.937 119.576 119.300 -1.101 0.000 2.413 89 C HA -0.120 4.338 4.460 -0.002 0.000 0.276 89 C C 2.902 177.580 174.990 -0.520 0.000 1.236 89 C CA 1.458 59.794 59.018 -1.137 0.000 1.735 89 C CB -1.096 26.156 27.740 -0.813 0.000 2.031 89 C HN 0.501 nan 8.230 nan 0.000 0.474 90 A N -0.566 122.012 122.820 -0.404 0.000 1.940 90 A HA -0.214 4.104 4.320 -0.002 0.000 0.219 90 A C 2.191 179.591 177.584 -0.307 0.000 1.176 90 A CA 2.218 54.082 52.037 -0.288 0.000 0.631 90 A CB -0.691 18.155 19.000 -0.255 0.000 0.814 90 A HN 0.695 nan 8.150 nan 0.000 0.446 91 M N -1.580 117.769 119.600 -0.419 0.000 2.288 91 M HA -0.108 4.370 4.480 -0.002 0.000 0.266 91 M C 2.265 178.426 176.300 -0.230 0.000 1.072 91 M CA 1.608 56.693 55.300 -0.358 0.000 1.132 91 M CB 0.038 32.349 32.600 -0.482 0.000 1.386 91 M HN 0.526 nan 8.290 nan 0.000 0.432 92 Q N 0.045 119.710 119.800 -0.225 0.000 2.084 92 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 92 Q C 1.626 177.576 176.000 -0.082 0.000 0.978 92 Q CA 2.263 57.997 55.803 -0.116 0.000 0.844 92 Q CB -0.357 28.343 28.738 -0.064 0.000 0.898 92 Q HN 0.532 nan 8.270 nan 0.000 0.426 93 V N -2.022 117.828 119.914 -0.106 0.000 3.506 93 V HA 0.119 4.238 4.120 -0.002 0.000 0.263 93 V C 0.541 176.595 176.094 -0.067 0.000 1.203 93 V CA 0.451 62.712 62.300 -0.066 0.000 1.133 93 V CB -0.431 31.359 31.823 -0.055 0.000 0.802 93 V HN 0.154 nan 8.190 nan 0.000 0.459 94 D N 2.489 122.833 120.400 -0.093 0.000 2.389 94 D HA 0.214 4.852 4.640 -0.002 0.000 0.263 94 D C 1.190 177.453 176.300 -0.062 0.000 1.255 94 D CA 0.972 54.922 54.000 -0.084 0.000 0.914 94 D CB 1.103 41.838 40.800 -0.109 0.000 1.116 94 D HN 0.363 nan 8.370 nan 0.000 0.502 95 G N 2.226 110.996 108.800 -0.049 0.000 3.371 95 G HA2 0.380 4.338 3.960 -0.002 0.000 0.248 95 G HA3 0.380 4.338 3.960 -0.002 0.000 0.248 95 G C 1.051 175.929 174.900 -0.036 0.000 1.161 95 G CA 0.095 45.173 45.100 -0.037 0.000 0.796 95 G HN 0.863 nan 8.290 nan 0.000 0.539 96 G N 0.108 108.880 108.800 -0.046 0.000 2.157 96 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.239 96 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.239 96 G C 0.713 175.585 174.900 -0.046 0.000 0.982 96 G CA 0.365 45.438 45.100 -0.045 0.000 0.650 96 G HN 0.377 nan 8.290 nan 0.000 0.527 97 E N 0.055 120.225 120.200 -0.050 0.000 2.562 97 E HA 0.451 4.800 4.350 -0.002 0.000 0.214 97 E C 1.195 177.749 176.600 -0.077 0.000 0.979 97 E CA 0.913 57.282 56.400 -0.052 0.000 1.002 97 E CB 0.953 30.633 29.700 -0.035 0.000 1.048 97 E HN 1.788 nan 8.360 nan 0.000 0.488 98 G N 0.150 108.899 108.800 -0.084 0.000 2.497 98 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.686 98 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.686 98 G C -1.065 173.791 174.900 -0.073 0.000 1.288 98 G CA -0.606 44.432 45.100 -0.104 0.000 0.899 98 G HN -0.008 nan 8.290 nan 0.000 0.608 99 V N 0.632 120.507 119.914 -0.065 0.000 2.540 99 V HA 0.722 4.840 4.120 -0.002 0.000 0.302 99 V C -0.094 175.999 176.094 -0.001 0.000 1.035 99 V CA -0.766 61.511 62.300 -0.038 0.000 0.873 99 V CB 1.597 33.386 31.823 -0.055 0.000 0.992 99 V HN 1.079 nan 8.190 nan 0.000 0.428 100 L N 6.037 127.270 121.223 0.016 0.000 2.296 100 L HA 0.602 4.941 4.340 -0.002 0.000 0.286 100 L C -0.712 176.190 176.870 0.054 0.000 1.023 100 L CA 0.074 54.942 54.840 0.048 0.000 0.812 100 L CB 1.162 43.246 42.059 0.042 0.000 1.223 100 L HN 0.520 nan 8.230 nan 0.000 0.421 101 L N 6.630 127.902 121.223 0.083 0.000 2.282 101 L HA 0.465 4.803 4.340 -0.002 0.000 0.288 101 L C -0.500 176.354 176.870 -0.026 0.000 1.033 101 L CA -0.495 54.389 54.840 0.073 0.000 0.807 101 L CB 1.401 43.575 42.059 0.193 0.000 1.209 101 L HN 0.569 nan 8.230 nan 0.000 0.423 102 I N 4.854 125.357 120.570 -0.112 0.000 2.312 102 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 102 I C -0.310 175.595 176.117 -0.353 0.000 1.008 102 I CA -0.099 61.113 61.300 -0.146 0.000 1.226 102 I CB 1.287 39.255 38.000 -0.053 0.000 1.371 102 I HN 0.439 nan 8.210 nan 0.000 0.468 103 I N 6.934 127.318 120.570 -0.309 0.000 2.410 103 I HA 0.323 4.492 4.170 -0.002 0.000 0.286 103 I C -0.185 175.848 176.117 -0.140 0.000 1.009 103 I CA -0.812 60.236 61.300 -0.421 0.000 1.111 103 I CB 1.244 39.009 38.000 -0.392 0.000 1.262 103 I HN 0.409 nan 8.210 nan 0.000 0.443 104 K N 3.462 123.844 120.400 -0.029 0.000 2.326 104 K HA 0.115 4.433 4.320 -0.002 0.000 0.275 104 K C 0.099 176.698 176.600 -0.001 0.000 1.018 104 K CA -0.491 55.840 56.287 0.074 0.000 0.962 104 K CB 0.527 33.216 32.500 0.314 0.000 0.953 104 K HN 0.369 nan 8.250 nan 0.000 0.475 105 N N 3.025 121.596 118.700 -0.215 0.000 2.605 105 N HA 0.022 4.761 4.740 -0.002 0.000 0.282 105 N C -1.741 173.404 175.510 -0.608 0.000 1.206 105 N CA 0.337 53.212 53.050 -0.292 0.000 1.074 105 N CB -0.258 38.083 38.487 -0.243 0.000 1.434 105 N HN 0.333 nan 8.380 nan 0.000 0.506 106 Y N -0.749 119.606 120.300 0.092 0.000 2.477 106 Y HA 0.183 4.731 4.550 -0.002 0.000 0.347 106 Y C 1.838 177.799 175.900 0.102 0.000 0.981 106 Y CA -0.925 57.252 58.100 0.129 0.000 1.033 106 Y CB 1.573 40.140 38.460 0.179 0.000 1.245 106 Y HN 0.312 nan 8.280 nan 0.000 0.455 107 T N -2.094 112.606 114.554 0.244 0.000 2.746 107 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 107 T C 2.080 176.863 174.700 0.138 0.000 1.039 107 T CA 1.450 63.638 62.100 0.147 0.000 1.142 107 T CB -0.769 68.176 68.868 0.129 0.000 0.866 107 T HN 0.897 nan 8.240 nan 0.000 0.444 108 G N 1.843 110.735 108.800 0.154 0.000 2.529 108 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.219 108 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.219 108 G C 1.260 176.247 174.900 0.146 0.000 1.177 108 G CA 1.340 46.504 45.100 0.106 0.000 0.773 108 G HN 0.546 nan 8.290 nan 0.000 0.573 109 D N 0.145 120.682 120.400 0.228 0.000 2.123 109 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 109 D C 2.549 179.045 176.300 0.326 0.000 0.976 109 D CA 0.186 54.385 54.000 0.331 0.000 0.831 109 D CB -0.068 40.948 40.800 0.360 0.000 0.974 109 D HN 0.173 nan 8.370 nan 0.000 0.469 110 I N 0.445 121.129 120.570 0.189 0.000 2.208 110 I HA -0.202 3.966 4.170 -0.002 0.000 0.245 110 I C 2.173 178.335 176.117 0.074 0.000 1.097 110 I CA 0.872 62.233 61.300 0.102 0.000 1.363 110 I CB -0.782 37.234 38.000 0.027 0.000 1.051 110 I HN 0.096 nan 8.210 nan 0.000 0.413 111 L N 0.998 122.260 121.223 0.066 0.000 2.005 111 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 111 L C 2.222 179.117 176.870 0.042 0.000 1.072 111 L CA 1.788 56.643 54.840 0.025 0.000 0.744 111 L CB -1.028 41.046 42.059 0.025 0.000 0.895 111 L HN 0.246 nan 8.230 nan 0.000 0.433 112 N N -1.122 117.615 118.700 0.061 0.000 2.142 112 N HA -0.152 4.586 4.740 -0.002 0.000 0.186 112 N C 1.849 177.328 175.510 -0.051 0.000 1.023 112 N CA 1.263 54.304 53.050 -0.015 0.000 0.852 112 N CB -0.481 37.968 38.487 -0.063 0.000 0.998 112 N HN 0.231 nan 8.380 nan 0.000 0.424 113 F N 1.559 121.530 119.950 0.035 0.000 2.186 113 F HA -0.054 4.472 4.527 -0.002 0.000 0.299 113 F C 2.359 178.218 175.800 0.098 0.000 1.090 113 F CA 0.885 58.920 58.000 0.059 0.000 1.307 113 F CB -0.201 38.840 39.000 0.068 0.000 1.019 113 F HN 0.056 nan 8.300 nan 0.000 0.489 114 E N -0.323 120.014 120.200 0.229 0.000 2.070 114 E HA -0.211 4.138 4.350 -0.002 0.000 0.197 114 E C 2.147 178.895 176.600 0.246 0.000 1.004 114 E CA 2.153 58.684 56.400 0.217 0.000 0.805 114 E CB -0.238 29.369 29.700 -0.155 0.000 0.744 114 E HN 0.269 nan 8.360 nan 0.000 0.451 115 T N 0.421 115.034 114.554 0.100 0.000 2.652 115 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 115 T C 1.920 176.623 174.700 0.005 0.000 1.039 115 T CA 1.384 63.508 62.100 0.041 0.000 1.153 115 T CB -0.369 68.492 68.868 -0.012 0.000 0.863 115 T HN 0.293 nan 8.240 nan 0.000 0.428 116 A N 1.217 124.035 122.820 -0.003 0.000 1.933 116 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 116 A C 2.558 180.159 177.584 0.028 0.000 1.175 116 A CA 2.117 54.168 52.037 0.025 0.000 0.628 116 A CB -1.259 17.722 19.000 -0.032 0.000 0.814 116 A HN 0.491 nan 8.150 nan 0.000 0.444 117 T N -0.379 114.169 114.554 -0.011 0.000 2.708 117 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 117 T C 1.835 176.190 174.700 -0.574 0.000 1.037 117 T CA 1.598 63.561 62.100 -0.228 0.000 1.146 117 T CB -0.236 68.540 68.868 -0.153 0.000 0.865 117 T HN 0.633 nan 8.240 nan 0.000 0.435 118 E N 0.424 120.301 120.200 -0.538 0.000 2.051 118 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 118 E C 2.254 178.748 176.600 -0.176 0.000 0.991 118 E CA 0.748 56.807 56.400 -0.568 0.000 0.799 118 E CB -0.217 29.369 29.700 -0.190 0.000 0.748 118 E HN 0.329 nan 8.360 nan 0.000 0.449 119 L N 0.746 121.928 121.223 -0.069 0.000 2.083 119 L HA -0.208 4.130 4.340 -0.002 0.000 0.209 119 L C 2.349 179.339 176.870 0.199 0.000 1.083 119 L CA 0.897 55.749 54.840 0.021 0.000 0.752 119 L CB -0.174 41.811 42.059 -0.123 0.000 0.899 119 L HN 0.257 nan 8.230 nan 0.000 0.433 120 L N -1.246 120.087 121.223 0.183 0.000 2.017 120 L HA -0.290 4.049 4.340 -0.002 0.000 0.208 120 L C 2.545 179.444 176.870 0.049 0.000 1.073 120 L CA 1.453 56.360 54.840 0.111 0.000 0.745 120 L CB -0.671 41.371 42.059 -0.027 0.000 0.894 120 L HN 0.341 nan 8.230 nan 0.000 0.432 121 H N 0.197 119.216 119.070 -0.085 0.000 2.319 121 H HA -0.211 4.344 4.556 -0.002 0.000 0.299 121 H C 1.808 177.182 175.328 0.078 0.000 1.092 121 H CA 2.123 58.191 56.048 0.034 0.000 1.302 121 H CB 0.046 29.901 29.762 0.154 0.000 1.373 121 H HN 0.240 nan 8.280 nan 0.000 0.497 122 D N -0.461 120.032 120.400 0.155 0.000 2.263 122 D HA -0.083 4.556 4.640 -0.002 0.000 0.208 122 D C 1.547 177.869 176.300 0.038 0.000 0.971 122 D CA 1.152 55.212 54.000 0.101 0.000 0.867 122 D CB -0.109 40.765 40.800 0.124 0.000 0.929 122 D HN 0.367 nan 8.370 nan 0.000 0.492 123 S N -1.068 114.666 115.700 0.057 0.000 2.575 123 S HA 0.323 4.791 4.470 -0.002 0.000 0.215 123 S C 1.568 176.161 174.600 -0.011 0.000 0.966 123 S CA 0.406 58.642 58.200 0.061 0.000 0.911 123 S CB 1.049 64.352 63.200 0.173 0.000 0.780 123 S HN 0.425 nan 8.310 nan 0.000 0.514 124 G N 0.784 109.545 108.800 -0.066 0.000 2.184 124 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.206 124 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.206 124 G C 0.000 174.842 174.900 -0.097 0.000 0.995 124 G CA -0.254 44.793 45.100 -0.089 0.000 0.651 124 G HN 0.380 nan 8.290 nan 0.000 0.511 125 V N 1.445 121.303 119.914 -0.093 0.000 2.432 125 V HA 0.436 4.554 4.120 -0.002 0.000 0.275 125 V C 0.852 176.906 176.094 -0.067 0.000 1.043 125 V CA -0.547 61.697 62.300 -0.094 0.000 0.925 125 V CB 1.565 33.317 31.823 -0.119 0.000 0.985 125 V HN 0.368 nan 8.190 nan 0.000 0.466 126 K N 3.863 124.206 120.400 -0.095 0.000 2.383 126 K HA 0.488 4.807 4.320 -0.002 0.000 0.286 126 K C -0.921 175.602 176.600 -0.129 0.000 1.051 126 K CA 0.068 56.264 56.287 -0.151 0.000 0.974 126 K CB 0.845 33.188 32.500 -0.261 0.000 0.968 126 K HN 0.513 nan 8.250 nan 0.000 0.475 127 V N 3.074 122.968 119.914 -0.033 0.000 3.048 127 V HA 0.552 4.671 4.120 -0.002 0.000 0.303 127 V C -1.201 175.053 176.094 0.267 0.000 1.214 127 V CA -0.230 62.104 62.300 0.057 0.000 0.984 127 V CB 2.266 34.094 31.823 0.008 0.000 1.054 127 V HN 0.997 nan 8.190 nan 0.000 0.430 128 T N 2.722 117.424 114.554 0.247 0.000 2.645 128 T HA 0.787 5.135 4.350 -0.002 0.000 0.300 128 T C -0.800 174.074 174.700 0.291 0.000 1.210 128 T CA 0.387 62.721 62.100 0.389 0.000 1.034 128 T CB 1.904 71.071 68.868 0.498 0.000 1.537 128 T HN 1.399 nan 8.240 nan 0.000 0.492 129 T N -0.885 113.879 114.554 0.350 0.000 2.906 129 T HA 0.791 5.140 4.350 -0.002 0.000 0.295 129 T C -1.338 173.486 174.700 0.207 0.000 1.075 129 T CA -0.673 61.594 62.100 0.278 0.000 1.005 129 T CB 1.504 70.606 68.868 0.390 0.000 1.136 129 T HN 0.514 nan 8.240 nan 0.000 0.498 130 V N 1.646 121.629 119.914 0.114 0.000 2.525 130 V HA 0.523 4.642 4.120 -0.002 0.000 0.299 130 V C -0.319 175.794 176.094 0.031 0.000 1.034 130 V CA -0.817 61.522 62.300 0.064 0.000 0.863 130 V CB 1.823 33.663 31.823 0.028 0.000 0.999 130 V HN 0.941 nan 8.190 nan 0.000 0.423 131 V N 5.698 125.636 119.914 0.040 0.000 2.539 131 V HA 0.501 4.620 4.120 -0.002 0.000 0.292 131 V C -0.194 175.893 176.094 -0.012 0.000 1.045 131 V CA -0.505 61.800 62.300 0.008 0.000 0.945 131 V CB 1.847 33.688 31.823 0.030 0.000 0.993 131 V HN 0.585 nan 8.190 nan 0.000 0.464 132 I N 4.594 125.144 120.570 -0.032 0.000 2.382 132 I HA 0.418 4.586 4.170 -0.002 0.000 0.286 132 I C -0.593 175.481 176.117 -0.070 0.000 1.002 132 I CA -0.465 60.812 61.300 -0.038 0.000 1.135 132 I CB 1.591 39.579 38.000 -0.019 0.000 1.288 132 I HN 0.761 nan 8.210 nan 0.000 0.448 133 D N 4.543 124.902 120.400 -0.068 0.000 2.739 133 D HA 0.080 4.718 4.640 -0.002 0.000 0.335 133 D C 0.350 176.574 176.300 -0.126 0.000 1.216 133 D CA -0.403 53.537 54.000 -0.100 0.000 0.808 133 D CB 0.313 41.089 40.800 -0.041 0.000 1.121 133 D HN 0.477 nan 8.370 nan 0.000 0.499 134 D N -1.245 119.081 120.400 -0.125 0.000 2.305 134 D HA -0.102 4.537 4.640 -0.002 0.000 0.206 134 D C 0.117 176.335 176.300 -0.136 0.000 0.974 134 D CA -0.117 53.803 54.000 -0.133 0.000 0.871 134 D CB 0.075 40.813 40.800 -0.102 0.000 0.947 134 D HN 0.167 nan 8.370 nan 0.000 0.516 135 D N 1.646 121.959 120.400 -0.145 0.000 2.363 135 D HA -0.029 4.610 4.640 -0.002 0.000 0.263 135 D C 1.581 177.769 176.300 -0.187 0.000 1.258 135 D CA -0.125 53.788 54.000 -0.144 0.000 0.907 135 D CB 1.527 42.244 40.800 -0.138 0.000 1.107 135 D HN -0.006 nan 8.370 nan 0.000 0.495 136 V N 2.537 122.357 119.914 -0.156 0.000 3.461 136 V HA 0.128 4.247 4.120 -0.002 0.000 0.267 136 V C 1.800 177.793 176.094 -0.167 0.000 1.186 136 V CA 1.025 63.221 62.300 -0.174 0.000 1.154 136 V CB -0.290 31.475 31.823 -0.097 0.000 0.802 136 V HN 0.468 nan 8.190 nan 0.000 0.474 137 A N 0.581 123.306 122.820 -0.159 0.000 1.872 137 A HA 0.290 4.609 4.320 -0.002 0.000 0.214 137 A C 1.153 178.674 177.584 -0.105 0.000 1.187 137 A CA 1.697 53.656 52.037 -0.131 0.000 0.614 137 A CB -0.200 18.698 19.000 -0.171 0.000 0.826 137 A HN 0.646 nan 8.150 nan 0.000 0.442 138 V N -0.048 119.790 119.914 -0.126 0.000 2.686 138 V HA 0.317 4.436 4.120 -0.002 0.000 0.306 138 V C -0.456 175.569 176.094 -0.114 0.000 1.065 138 V CA -0.957 61.282 62.300 -0.101 0.000 0.894 138 V CB 1.824 33.590 31.823 -0.096 0.000 1.004 138 V HN 0.376 nan 8.190 nan 0.000 0.424 139 K N 2.690 123.039 120.400 -0.086 0.000 2.201 139 K HA 0.344 4.662 4.320 -0.002 0.000 0.278 139 K C -0.478 176.094 176.600 -0.048 0.000 1.027 139 K CA -0.179 56.070 56.287 -0.063 0.000 0.909 139 K CB 0.535 33.022 32.500 -0.021 0.000 1.062 139 K HN 0.830 nan 8.250 nan 0.000 0.465 140 D N 1.401 121.776 120.400 -0.042 0.000 2.739 140 D HA -0.160 4.479 4.640 -0.002 0.000 0.240 140 D C -0.168 176.100 176.300 -0.054 0.000 1.114 140 D CA 0.720 54.698 54.000 -0.036 0.000 0.695 140 D CB -1.141 39.644 40.800 -0.024 0.000 1.078 140 D HN 0.467 nan 8.370 nan 0.000 0.434 141 S N -0.913 114.748 115.700 -0.065 0.000 2.658 141 S HA 0.160 4.629 4.470 -0.002 0.000 0.249 141 S C 2.145 176.670 174.600 -0.125 0.000 1.363 141 S CA -0.382 57.764 58.200 -0.091 0.000 0.964 141 S CB 0.531 63.688 63.200 -0.071 0.000 0.973 141 S HN 0.325 nan 8.310 nan 0.000 0.588 142 L N 0.152 121.222 121.223 -0.255 0.000 2.021 142 L HA -0.182 4.156 4.340 -0.002 0.000 0.215 142 L C 0.862 177.468 176.870 -0.440 0.000 1.074 142 L CA 1.828 56.375 54.840 -0.490 0.000 0.760 142 L CB -0.488 41.018 42.059 -0.921 0.000 0.889 142 L HN 0.747 nan 8.230 nan 0.000 0.433 143 Y N -1.815 118.553 120.300 0.113 0.000 2.720 143 Y HA 0.267 4.816 4.550 -0.002 0.000 0.268 143 Y C 0.054 176.071 175.900 0.196 0.000 1.142 143 Y CA -0.553 57.643 58.100 0.161 0.000 1.193 143 Y CB 0.598 39.179 38.460 0.201 0.000 1.176 143 Y HN -0.120 nan 8.280 nan 0.000 0.542 144 T N 1.137 115.793 114.554 0.171 0.000 2.971 144 T HA 0.634 4.983 4.350 -0.002 0.000 0.304 144 T C -0.517 174.191 174.700 0.013 0.000 1.038 144 T CA -0.728 61.413 62.100 0.068 0.000 1.007 144 T CB 1.620 70.467 68.868 -0.035 0.000 1.055 144 T HN 0.189 nan 8.240 nan 0.000 0.451 145 A N 2.474 125.297 122.820 0.006 0.000 2.279 145 A HA 0.832 5.150 4.320 -0.002 0.000 0.306 145 A C 1.066 178.646 177.584 -0.008 0.000 1.300 145 A CA 0.496 52.532 52.037 -0.002 0.000 0.925 145 A CB -0.669 18.333 19.000 0.003 0.000 1.152 145 A HN 1.600 nan 8.150 nan 0.000 0.544 146 G N 2.524 111.326 108.800 0.004 0.000 2.516 146 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.220 146 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.220 146 G C -0.213 174.667 174.900 -0.035 0.000 1.165 146 G CA -0.308 44.820 45.100 0.048 0.000 1.013 146 G HN 0.917 nan 8.290 nan 0.000 0.590 147 R N 0.558 121.014 120.500 -0.074 0.000 2.532 147 R HA 0.590 4.929 4.340 -0.002 0.000 0.295 147 R C 0.459 176.622 176.300 -0.229 0.000 0.968 147 R CA -0.802 55.180 56.100 -0.198 0.000 0.916 147 R CB 1.371 31.460 30.300 -0.351 0.000 1.124 147 R HN 0.559 nan 8.270 nan 0.000 0.463 148 R N 0.194 120.541 120.500 -0.254 0.000 2.641 148 R HA 0.207 4.545 4.340 -0.002 0.000 0.269 148 R C 0.406 176.523 176.300 -0.304 0.000 1.074 148 R CA -0.217 55.650 56.100 -0.389 0.000 1.133 148 R CB 0.563 30.755 30.300 -0.181 0.000 1.029 148 R HN 0.672 nan 8.270 nan 0.000 0.488 149 G N 0.977 109.555 108.800 -0.370 0.000 2.335 149 G HA2 0.459 4.418 3.960 -0.002 0.000 0.314 149 G HA3 0.459 4.418 3.960 -0.002 0.000 0.314 149 G C -0.017 174.922 174.900 0.065 0.000 1.129 149 G CA -0.481 44.557 45.100 -0.103 0.000 0.912 149 G HN 0.453 nan 8.290 nan 0.000 0.443 150 V N 0.353 120.281 119.914 0.025 0.000 5.269 150 V HA 0.821 4.940 4.120 -0.002 0.000 0.294 150 V C 1.995 178.108 176.094 0.033 0.000 1.520 150 V CA 0.221 62.545 62.300 0.039 0.000 0.796 150 V CB 0.506 32.329 31.823 0.001 0.000 1.354 150 V HN 0.848 nan 8.190 nan 0.000 0.438 151 A N 0.132 122.972 122.820 0.032 0.000 2.032 151 A HA -0.232 4.086 4.320 -0.002 0.000 0.221 151 A C 1.814 179.408 177.584 0.018 0.000 1.165 151 A CA 2.672 54.736 52.037 0.044 0.000 0.645 151 A CB -1.509 17.534 19.000 0.071 0.000 0.807 151 A HN 0.988 nan 8.150 nan 0.000 0.453 152 N N -0.249 118.452 118.700 0.000 0.000 2.443 152 N HA -0.100 4.638 4.740 -0.002 0.000 0.184 152 N C 1.423 176.925 175.510 -0.013 0.000 1.037 152 N CA 1.699 54.740 53.050 -0.015 0.000 0.896 152 N CB -0.479 37.985 38.487 -0.039 0.000 0.959 152 N HN 0.449 nan 8.380 nan 0.000 0.442 153 T N -1.010 113.542 114.554 -0.003 0.000 2.803 153 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 153 T C 1.893 176.566 174.700 -0.045 0.000 1.052 153 T CA 1.180 63.283 62.100 0.006 0.000 1.136 153 T CB -0.275 68.627 68.868 0.056 0.000 0.864 153 T HN 0.030 nan 8.240 nan 0.000 0.467 154 V N 1.556 121.413 119.914 -0.096 0.000 2.307 154 V HA -0.089 4.029 4.120 -0.002 0.000 0.245 154 V C 2.475 178.501 176.094 -0.113 0.000 1.045 154 V CA 1.382 63.535 62.300 -0.245 0.000 1.024 154 V CB -0.680 31.003 31.823 -0.234 0.000 0.651 154 V HN 0.465 nan 8.190 nan 0.000 0.449 155 L N -0.643 120.587 121.223 0.011 0.000 2.079 155 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 155 L C 2.328 179.264 176.870 0.110 0.000 1.081 155 L CA 1.659 56.584 54.840 0.142 0.000 0.752 155 L CB -0.594 41.503 42.059 0.063 0.000 0.896 155 L HN 0.284 nan 8.230 nan 0.000 0.433 156 I N -0.434 120.155 120.570 0.032 0.000 2.333 156 I HA -0.192 3.976 4.170 -0.002 0.000 0.246 156 I C 2.428 178.552 176.117 0.012 0.000 1.106 156 I CA 0.972 62.288 61.300 0.026 0.000 1.411 156 I CB -0.228 37.777 38.000 0.008 0.000 1.082 156 I HN 0.229 nan 8.210 nan 0.000 0.420 157 E N 0.928 121.117 120.200 -0.019 0.000 2.085 157 E HA -0.309 4.040 4.350 -0.002 0.000 0.194 157 E C 2.026 178.592 176.600 -0.055 0.000 0.994 157 E CA 1.438 57.817 56.400 -0.035 0.000 0.801 157 E CB -0.046 29.617 29.700 -0.061 0.000 0.743 157 E HN 0.226 nan 8.360 nan 0.000 0.453 158 K N 1.271 121.627 120.400 -0.073 0.000 2.002 158 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 158 K C 1.919 178.502 176.600 -0.028 0.000 1.048 158 K CA 1.232 57.455 56.287 -0.106 0.000 0.930 158 K CB -0.351 32.048 32.500 -0.167 0.000 0.714 158 K HN 0.046 nan 8.250 nan 0.000 0.438 159 L N 0.028 121.297 121.223 0.076 0.000 2.093 159 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 159 L C 2.268 179.164 176.870 0.043 0.000 1.085 159 L CA 0.760 55.659 54.840 0.098 0.000 0.755 159 L CB -0.339 41.808 42.059 0.147 0.000 0.904 159 L HN -0.006 nan 8.230 nan 0.000 0.435 160 V N -0.119 119.810 119.914 0.026 0.000 2.591 160 V HA -0.074 4.044 4.120 -0.002 0.000 0.249 160 V C 2.613 178.706 176.094 -0.001 0.000 1.053 160 V CA 1.565 63.874 62.300 0.015 0.000 1.068 160 V CB -1.077 30.755 31.823 0.015 0.000 0.689 160 V HN 0.526 nan 8.190 nan 0.000 0.462 161 G N 0.360 109.149 108.800 -0.018 0.000 2.491 161 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 161 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 161 G C 1.786 176.660 174.900 -0.043 0.000 1.180 161 G CA 1.265 46.343 45.100 -0.038 0.000 0.774 161 G HN 0.594 nan 8.290 nan 0.000 0.562 162 A N 1.073 123.864 122.820 -0.048 0.000 1.908 162 A HA 0.227 4.546 4.320 -0.002 0.000 0.218 162 A C 2.839 180.415 177.584 -0.012 0.000 1.181 162 A CA 2.472 54.484 52.037 -0.041 0.000 0.627 162 A CB -0.835 18.149 19.000 -0.027 0.000 0.818 162 A HN 0.884 nan 8.150 nan 0.000 0.445 163 A N -0.210 122.612 122.820 0.003 0.000 1.902 163 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 163 A C 2.525 180.112 177.584 0.004 0.000 1.181 163 A CA 2.097 54.140 52.037 0.010 0.000 0.623 163 A CB -1.059 17.952 19.000 0.018 0.000 0.818 163 A HN 1.057 nan 8.150 nan 0.000 0.443 164 A N -0.157 122.663 122.820 -0.001 0.000 1.877 164 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 164 A C 1.967 179.548 177.584 -0.006 0.000 1.186 164 A CA 2.209 54.245 52.037 -0.002 0.000 0.620 164 A CB -0.564 18.433 19.000 -0.005 0.000 0.822 164 A HN 0.529 nan 8.150 nan 0.000 0.443 165 E N 0.142 120.334 120.200 -0.013 0.000 2.209 165 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 165 E C 2.016 178.612 176.600 -0.006 0.000 0.993 165 E CA 1.512 57.904 56.400 -0.014 0.000 0.819 165 E CB -0.273 29.409 29.700 -0.029 0.000 0.745 165 E HN 0.615 nan 8.360 nan 0.000 0.477 166 R N -1.061 119.438 120.500 -0.002 0.000 2.236 166 R HA 0.006 4.345 4.340 -0.002 0.000 0.208 166 R C 0.820 177.123 176.300 0.007 0.000 1.036 166 R CA 1.081 57.184 56.100 0.005 0.000 1.001 166 R CB 0.031 30.337 30.300 0.009 0.000 0.896 166 R HN 0.262 nan 8.270 nan 0.000 0.464 167 G N 0.915 109.718 108.800 0.005 0.000 2.143 167 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.175 167 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.175 167 G C -0.975 173.929 174.900 0.008 0.000 1.004 167 G CA -0.071 45.032 45.100 0.005 0.000 0.671 167 G HN 0.381 nan 8.290 nan 0.000 0.512 168 D N 1.618 122.024 120.400 0.010 0.000 2.414 168 D HA 0.464 5.103 4.640 -0.002 0.000 0.242 168 D C 1.362 177.670 176.300 0.014 0.000 1.129 168 D CA 0.788 54.797 54.000 0.014 0.000 0.885 168 D CB 1.250 42.060 40.800 0.016 0.000 1.198 168 D HN 0.577 nan 8.370 nan 0.000 0.437 169 S N 1.474 117.186 115.700 0.020 0.000 2.580 169 S HA -0.041 4.428 4.470 -0.002 0.000 0.266 169 S C 1.229 175.846 174.600 0.028 0.000 1.354 169 S CA -0.715 57.499 58.200 0.023 0.000 1.008 169 S CB 0.591 63.813 63.200 0.037 0.000 0.898 169 S HN 0.429 nan 8.310 nan 0.000 0.555 170 L N 0.731 121.968 121.223 0.023 0.000 2.042 170 L HA -0.085 4.253 4.340 -0.002 0.000 0.210 170 L C 1.922 178.841 176.870 0.082 0.000 1.076 170 L CA 2.080 56.937 54.840 0.028 0.000 0.749 170 L CB -1.029 41.008 42.059 -0.036 0.000 0.893 170 L HN 0.768 nan 8.230 nan 0.000 0.432 171 D N -0.245 120.227 120.400 0.120 0.000 2.084 171 D HA -0.152 4.486 4.640 -0.002 0.000 0.196 171 D C 2.212 178.552 176.300 0.067 0.000 0.985 171 D CA 1.563 55.641 54.000 0.131 0.000 0.826 171 D CB -0.258 40.629 40.800 0.144 0.000 0.978 171 D HN 0.477 nan 8.370 nan 0.000 0.456 172 A N 0.674 123.524 122.820 0.050 0.000 1.892 172 A HA -0.248 4.070 4.320 -0.002 0.000 0.218 172 A C 2.625 180.225 177.584 0.026 0.000 1.188 172 A CA 1.775 53.831 52.037 0.031 0.000 0.631 172 A CB -1.095 17.922 19.000 0.027 0.000 0.822 172 A HN 0.375 nan 8.150 nan 0.000 0.447 173 C N -1.259 118.060 119.300 0.031 0.000 2.432 173 C HA 0.067 4.526 4.460 -0.002 0.000 0.277 173 C C 3.347 178.353 174.990 0.027 0.000 1.249 173 C CA 0.783 59.817 59.018 0.026 0.000 1.725 173 C CB -1.424 26.331 27.740 0.025 0.000 2.028 173 C HN 0.718 nan 8.230 nan 0.000 0.477 174 A N 0.293 123.137 122.820 0.040 0.000 1.877 174 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 174 A C 2.022 179.602 177.584 -0.007 0.000 1.186 174 A CA 1.771 53.830 52.037 0.037 0.000 0.620 174 A CB -0.620 18.427 19.000 0.080 0.000 0.822 174 A HN 0.689 nan 8.150 nan 0.000 0.443 175 E N -0.926 119.265 120.200 -0.015 0.000 2.150 175 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 175 E C 1.896 178.480 176.600 -0.027 0.000 0.985 175 E CA 0.994 57.368 56.400 -0.042 0.000 0.814 175 E CB -0.166 29.512 29.700 -0.036 0.000 0.752 175 E HN 0.491 nan 8.360 nan 0.000 0.466 176 L N 0.353 121.573 121.223 -0.006 0.000 2.017 176 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 176 L C 2.131 179.000 176.870 -0.002 0.000 1.073 176 L CA 2.283 57.124 54.840 0.001 0.000 0.745 176 L CB -1.002 41.065 42.059 0.014 0.000 0.894 176 L HN 0.104 nan 8.230 nan 0.000 0.432 177 G N -0.575 108.224 108.800 -0.000 0.000 2.446 177 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 177 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 177 G C 1.713 176.603 174.900 -0.016 0.000 1.168 177 G CA 0.932 46.031 45.100 -0.002 0.000 0.771 177 G HN 0.444 nan 8.290 nan 0.000 0.551 178 R N 0.232 120.714 120.500 -0.031 0.000 2.092 178 R HA 0.040 4.379 4.340 -0.002 0.000 0.231 178 R C 2.511 178.785 176.300 -0.043 0.000 1.119 178 R CA 1.219 57.291 56.100 -0.047 0.000 0.970 178 R CB -0.281 29.963 30.300 -0.093 0.000 0.864 178 R HN 0.350 nan 8.270 nan 0.000 0.440 179 K N 1.475 121.852 120.400 -0.038 0.000 2.057 179 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 179 K C 2.033 178.617 176.600 -0.026 0.000 1.050 179 K CA 1.115 57.385 56.287 -0.029 0.000 0.935 179 K CB -0.033 32.454 32.500 -0.021 0.000 0.715 179 K HN 0.102 nan 8.250 nan 0.000 0.439 180 L N 1.052 122.262 121.223 -0.022 0.000 2.131 180 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 180 L C 2.277 179.116 176.870 -0.052 0.000 1.092 180 L CA 1.283 56.107 54.840 -0.026 0.000 0.759 180 L CB -0.598 41.455 42.059 -0.009 0.000 0.903 180 L HN 0.328 nan 8.230 nan 0.000 0.435 181 N N 0.239 118.911 118.700 -0.047 0.000 2.289 181 N HA -0.182 4.557 4.740 -0.002 0.000 0.184 181 N C 1.492 176.951 175.510 -0.085 0.000 1.016 181 N CA 1.052 54.065 53.050 -0.061 0.000 0.872 181 N CB -0.006 38.459 38.487 -0.037 0.000 0.973 181 N HN 0.212 nan 8.380 nan 0.000 0.433 182 N N -0.072 118.589 118.700 -0.065 0.000 2.461 182 N HA 0.024 4.762 4.740 -0.002 0.000 0.188 182 N C 0.326 175.783 175.510 -0.090 0.000 1.134 182 N CA 0.454 53.471 53.050 -0.056 0.000 0.878 182 N CB 0.322 38.797 38.487 -0.019 0.000 0.972 182 N HN 0.560 nan 8.380 nan 0.000 0.456 183 Q N -0.797 118.930 119.800 -0.122 0.000 2.189 183 Q HA 0.262 4.601 4.340 -0.002 0.000 0.223 183 Q C 0.558 176.416 176.000 -0.237 0.000 0.828 183 Q CA -0.227 55.518 55.803 -0.097 0.000 0.967 183 Q CB 1.402 30.131 28.738 -0.016 0.000 1.139 183 Q HN 0.060 nan 8.270 nan 0.000 0.497 184 G N 0.286 108.854 108.800 -0.387 0.000 2.400 184 G HA2 0.515 4.473 3.960 -0.002 0.000 0.333 184 G HA3 0.515 4.473 3.960 -0.002 0.000 0.333 184 G C -1.029 173.492 174.900 -0.631 0.000 1.143 184 G CA -0.248 44.646 45.100 -0.343 0.000 0.914 184 G HN 0.145 nan 8.290 nan 0.000 0.480 185 H N 0.376 119.419 119.070 -0.044 0.000 2.856 185 H HA 0.509 5.064 4.556 -0.001 0.000 0.355 185 H C -0.908 174.386 175.328 -0.057 0.000 1.079 185 H CA -0.591 55.419 56.048 -0.063 0.000 1.240 185 H CB 2.204 31.922 29.762 -0.074 0.000 1.701 185 H HN 0.448 nan 8.280 nan 0.000 0.527 186 S N 2.425 118.140 115.700 0.024 0.000 2.570 186 S HA 0.669 5.137 4.470 -0.002 0.000 0.286 186 S C -0.425 174.145 174.600 -0.049 0.000 1.099 186 S CA -0.730 57.467 58.200 -0.004 0.000 0.913 186 S CB 2.422 65.609 63.200 -0.021 0.000 1.085 186 S HN 0.592 nan 8.310 nan 0.000 0.480 187 I N 0.491 121.023 120.570 -0.064 0.000 2.841 187 I HA 0.729 4.898 4.170 -0.002 0.000 0.298 187 I C -0.761 175.252 176.117 -0.174 0.000 1.304 187 I CA -0.276 60.935 61.300 -0.149 0.000 1.019 187 I CB 2.017 39.905 38.000 -0.188 0.000 1.282 187 I HN 0.819 nan 8.210 nan 0.000 0.432 188 G N 5.559 114.203 108.800 -0.261 0.000 2.574 188 G HA2 0.739 4.697 3.960 -0.002 0.000 0.299 188 G HA3 0.739 4.697 3.960 -0.002 0.000 0.299 188 G C -1.682 172.993 174.900 -0.374 0.000 1.298 188 G CA -0.590 44.348 45.100 -0.269 0.000 0.952 188 G HN 0.745 nan 8.290 nan 0.000 0.477 189 I N -1.724 118.604 120.570 -0.404 0.000 2.969 189 I HA 0.951 5.119 4.170 -0.002 0.000 0.307 189 I C -0.341 175.654 176.117 -0.204 0.000 1.149 189 I CA -1.551 59.561 61.300 -0.314 0.000 1.008 189 I CB 2.336 40.153 38.000 -0.305 0.000 1.232 189 I HN 0.849 nan 8.210 nan 0.000 0.435 190 A N 4.704 127.489 122.820 -0.059 0.000 2.393 190 A HA 0.770 5.088 4.320 -0.002 0.000 0.306 190 A C -0.160 177.425 177.584 0.001 0.000 1.050 190 A CA -0.583 51.453 52.037 -0.001 0.000 0.724 190 A CB 1.324 20.396 19.000 0.121 0.000 1.248 190 A HN 0.930 nan 8.150 nan 0.000 0.424 191 L N 1.580 122.767 121.223 -0.061 0.000 2.585 191 L HA 0.402 4.741 4.340 -0.002 0.000 0.226 191 L C 1.057 177.876 176.870 -0.086 0.000 1.113 191 L CA 0.816 55.591 54.840 -0.108 0.000 0.876 191 L CB 0.447 42.371 42.059 -0.224 0.000 1.072 191 L HN 0.877 nan 8.230 nan 0.000 0.468 192 G N -0.922 107.821 108.800 -0.094 0.000 2.616 192 G HA2 0.561 4.519 3.960 -0.002 0.000 0.294 192 G HA3 0.561 4.519 3.960 -0.002 0.000 0.294 192 G C -1.230 173.523 174.900 -0.245 0.000 1.489 192 G CA -0.091 44.911 45.100 -0.163 0.000 0.836 192 G HN -0.016 nan 8.290 nan 0.000 0.527 204 F N -0.108 119.868 119.950 0.043 0.000 2.773 204 F HA 0.843 5.368 4.527 -0.002 0.000 0.314 204 F C -0.947 174.867 175.800 0.024 0.000 1.160 204 F CA -0.479 57.539 58.000 0.030 0.000 0.920 204 F CB 1.240 40.254 39.000 0.023 0.000 1.323 204 F HN -0.023 nan 8.300 nan 0.000 0.457 205 T N 2.434 117.110 114.554 0.203 0.000 2.792 205 T HA 0.745 5.094 4.350 -0.002 0.000 0.280 205 T C -1.316 173.463 174.700 0.131 0.000 0.990 205 T CA -0.475 61.671 62.100 0.078 0.000 0.960 205 T CB 0.727 69.635 68.868 0.067 0.000 0.939 205 T HN 0.672 nan 8.240 nan 0.000 0.439 206 L N 3.641 124.899 121.223 0.058 0.000 2.365 206 L HA 0.765 5.103 4.340 -0.002 0.000 0.273 206 L C 0.666 177.563 176.870 0.045 0.000 1.000 206 L CA -1.245 53.643 54.840 0.079 0.000 0.819 206 L CB 1.776 43.880 42.059 0.075 0.000 1.284 206 L HN 0.737 nan 8.230 nan 0.000 0.418 207 A N 1.633 124.485 122.820 0.053 0.000 2.366 207 A HA 0.205 4.524 4.320 -0.002 0.000 0.250 207 A C -0.409 177.198 177.584 0.039 0.000 1.099 207 A CA -0.460 51.602 52.037 0.042 0.000 0.794 207 A CB 0.059 19.086 19.000 0.045 0.000 1.056 207 A HN 0.727 nan 8.150 nan 0.000 0.499 208 D N 1.140 121.561 120.400 0.035 0.000 2.382 208 D HA 0.102 4.741 4.640 -0.002 0.000 0.245 208 D C 0.027 176.363 176.300 0.060 0.000 1.120 208 D CA 0.247 54.268 54.000 0.035 0.000 0.890 208 D CB 0.288 41.107 40.800 0.031 0.000 1.201 208 D HN 0.503 nan 8.370 nan 0.000 0.433 209 N N 0.489 119.233 118.700 0.073 0.000 2.741 209 N HA -0.220 4.518 4.740 -0.002 0.000 0.251 209 N C -0.292 175.324 175.510 0.177 0.000 1.112 209 N CA 0.987 54.125 53.050 0.148 0.000 0.750 209 N CB -0.854 37.722 38.487 0.149 0.000 1.119 209 N HN 0.705 nan 8.380 nan 0.000 0.561 210 E N 0.422 120.694 120.200 0.120 0.000 2.212 210 E HA 0.519 4.867 4.350 -0.002 0.000 0.268 210 E C 0.026 176.700 176.600 0.125 0.000 0.902 210 E CA -0.718 55.759 56.400 0.128 0.000 0.779 210 E CB 1.166 30.921 29.700 0.092 0.000 1.172 210 E HN 0.286 nan 8.360 nan 0.000 0.409 211 M N 1.651 121.350 119.600 0.165 0.000 2.598 211 M HA 0.549 5.027 4.480 -0.002 0.000 0.317 211 M C -0.804 175.601 176.300 0.175 0.000 1.179 211 M CA -0.904 54.494 55.300 0.164 0.000 0.936 211 M CB 2.007 34.751 32.600 0.239 0.000 1.713 211 M HN 0.262 nan 8.290 nan 0.000 0.460 212 E N 2.046 122.350 120.200 0.173 0.000 2.081 212 E HA 0.338 4.687 4.350 -0.002 0.000 0.281 212 E C -2.104 174.572 176.600 0.126 0.000 0.986 212 E CA -0.325 56.168 56.400 0.154 0.000 0.796 212 E CB 0.647 30.455 29.700 0.181 0.000 1.085 212 E HN 0.564 nan 8.360 nan 0.000 0.398 213 F N 4.238 124.183 119.950 -0.008 0.000 2.411 213 F HA 0.475 5.000 4.527 -0.002 0.000 0.355 213 F C 1.141 176.912 175.800 -0.049 0.000 1.117 213 F CA 0.377 58.363 58.000 -0.023 0.000 1.139 213 F CB 1.050 40.046 39.000 -0.006 0.000 1.120 213 F HN 0.641 nan 8.300 nan 0.000 0.493 214 G N 4.383 112.815 108.800 -0.613 0.000 2.248 214 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.263 214 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.263 214 G C -0.291 174.471 174.900 -0.230 0.000 1.082 214 G CA 0.037 44.883 45.100 -0.424 0.000 0.863 214 G HN 0.886 nan 8.290 nan 0.000 0.495 215 V N 0.245 120.040 119.914 -0.198 0.000 2.963 215 V HA 0.621 4.739 4.120 -0.002 0.000 0.306 215 V C 1.394 177.411 176.094 -0.127 0.000 1.077 215 V CA 0.929 63.148 62.300 -0.135 0.000 1.124 215 V CB 1.205 32.999 31.823 -0.049 0.000 0.987 215 V HN 1.093 nan 8.190 nan 0.000 0.487 216 G N 3.992 112.723 108.800 -0.115 0.000 2.528 216 G HA2 0.408 4.367 3.960 -0.002 0.000 0.289 216 G HA3 0.408 4.367 3.960 -0.002 0.000 0.289 216 G C 0.581 175.402 174.900 -0.130 0.000 1.192 216 G CA -0.163 44.873 45.100 -0.106 0.000 0.921 216 G HN 1.142 nan 8.290 nan 0.000 0.512 217 I N -2.972 117.465 120.570 -0.222 0.000 3.564 217 I HA 0.225 4.393 4.170 -0.002 0.000 0.294 217 I C 0.844 176.707 176.117 -0.423 0.000 1.289 217 I CA 0.290 61.436 61.300 -0.256 0.000 1.325 217 I CB -0.196 37.679 38.000 -0.208 0.000 1.039 217 I HN 0.445 nan 8.210 nan 0.000 0.474 218 H N 1.269 120.129 119.070 -0.351 0.000 2.503 218 H HA 0.457 5.012 4.556 -0.002 0.000 0.296 218 H C 1.444 176.498 175.328 -0.456 0.000 1.097 218 H CA 0.066 55.618 56.048 -0.827 0.000 1.055 218 H CB 0.625 29.970 29.762 -0.694 0.000 1.580 218 H HN 0.473 nan 8.280 nan 0.000 0.546 219 G N 1.024 109.774 108.800 -0.084 0.000 2.184 219 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.264 219 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.264 219 G C 0.102 174.974 174.900 -0.047 0.000 0.975 219 G CA 0.031 45.216 45.100 0.142 0.000 0.642 219 G HN 0.449 nan 8.290 nan 0.000 0.536 220 E N 1.713 121.861 120.200 -0.085 0.000 2.481 220 E HA 0.361 4.709 4.350 -0.002 0.000 0.263 220 E C -1.754 174.667 176.600 -0.299 0.000 0.992 220 E CA -0.527 55.767 56.400 -0.177 0.000 0.938 220 E CB 0.292 29.917 29.700 -0.124 0.000 0.933 220 E HN 0.307 nan 8.360 nan 0.000 0.453 221 P HA -0.002 nan 4.420 nan 0.000 0.269 221 P C 0.111 177.277 177.300 -0.224 0.000 1.211 221 P CA 0.176 63.068 63.100 -0.346 0.000 0.781 221 P CB 0.654 32.205 31.700 -0.248 0.000 0.877 222 G N 0.363 109.056 108.800 -0.178 0.000 2.782 222 G HA2 0.292 4.250 3.960 -0.002 0.000 0.201 222 G HA3 0.292 4.250 3.960 -0.002 0.000 0.201 222 G C 0.966 175.835 174.900 -0.050 0.000 1.374 222 G CA -0.705 44.329 45.100 -0.110 0.000 1.039 222 G HN 0.378 nan 8.290 nan 0.000 0.576 223 I N 0.413 120.993 120.570 0.017 0.000 2.179 223 I HA 0.059 4.228 4.170 -0.002 0.000 0.242 223 I C 0.704 176.858 176.117 0.062 0.000 1.088 223 I CA 1.765 63.106 61.300 0.068 0.000 1.357 223 I CB -0.192 37.923 38.000 0.193 0.000 1.051 223 I HN 0.669 nan 8.210 nan 0.000 0.409 224 D N -1.918 118.540 120.400 0.098 0.000 2.769 224 D HA 0.248 4.887 4.640 -0.002 0.000 0.309 224 D C -0.558 175.791 176.300 0.081 0.000 1.315 224 D CA -0.855 53.179 54.000 0.056 0.000 0.780 224 D CB 0.615 41.435 40.800 0.033 0.000 1.312 224 D HN -0.167 nan 8.370 nan 0.000 0.437 225 R N -0.340 120.194 120.500 0.056 0.000 2.349 225 R HA 0.806 5.144 4.340 -0.002 0.000 0.299 225 R C 0.023 176.359 176.300 0.059 0.000 1.027 225 R CA -0.695 55.450 56.100 0.076 0.000 0.958 225 R CB 1.340 31.681 30.300 0.069 0.000 1.047 225 R HN 0.643 nan 8.270 nan 0.000 0.468 226 R N 1.335 121.880 120.500 0.075 0.000 2.690 226 R HA 0.435 4.774 4.340 -0.002 0.000 0.269 226 R C -3.205 173.140 176.300 0.075 0.000 1.037 226 R CA -2.135 53.987 56.100 0.037 0.000 0.877 226 R CB 1.164 31.441 30.300 -0.038 0.000 1.255 226 R HN 0.288 nan 8.270 nan 0.000 0.467 227 P HA 0.067 nan 4.420 nan 0.000 0.271 227 P C -1.293 176.092 177.300 0.141 0.000 1.216 227 P CA -0.106 63.047 63.100 0.088 0.000 0.776 227 P CB 0.227 31.949 31.700 0.036 0.000 0.881 228 F N 2.850 122.824 119.950 0.041 0.000 2.371 228 F HA 0.234 4.760 4.527 -0.001 0.000 0.363 228 F C 0.960 176.787 175.800 0.045 0.000 1.122 228 F CA 0.439 58.473 58.000 0.056 0.000 1.129 228 F CB 0.605 39.648 39.000 0.072 0.000 1.173 228 F HN 0.209 nan 8.300 nan 0.000 0.489 229 S N 2.259 117.694 115.700 -0.441 0.000 2.444 229 S HA 0.148 4.617 4.470 -0.002 0.000 0.223 229 S C 0.155 174.464 174.600 -0.484 0.000 1.054 229 S CA 0.491 58.507 58.200 -0.307 0.000 0.947 229 S CB -0.012 63.071 63.200 -0.194 0.000 0.850 229 S HN 0.676 nan 8.310 nan 0.000 0.527 230 S N -0.504 114.758 115.700 -0.730 0.000 2.588 230 S HA 0.524 4.993 4.470 -0.002 0.000 0.269 230 S C 0.124 174.404 174.600 -0.533 0.000 1.157 230 S CA -0.735 57.138 58.200 -0.546 0.000 0.824 230 S CB 0.941 64.019 63.200 -0.205 0.000 1.126 230 S HN 0.022 nan 8.310 nan 0.000 0.464 231 L N 1.313 122.466 121.223 -0.117 0.000 2.046 231 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 231 L C 1.837 178.755 176.870 0.079 0.000 1.077 231 L CA 2.201 57.123 54.840 0.137 0.000 0.747 231 L CB -0.822 41.346 42.059 0.181 0.000 0.896 231 L HN 0.853 nan 8.230 nan 0.000 0.432 232 D N -1.087 119.318 120.400 0.009 0.000 2.117 232 D HA -0.198 4.441 4.640 -0.002 0.000 0.197 232 D C 2.246 178.551 176.300 0.008 0.000 0.987 232 D CA 1.149 55.153 54.000 0.006 0.000 0.829 232 D CB -0.082 40.707 40.800 -0.019 0.000 0.961 232 D HN 0.460 nan 8.370 nan 0.000 0.460 233 Q N -0.227 119.551 119.800 -0.036 0.000 2.084 233 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 233 Q C 2.129 178.144 176.000 0.024 0.000 0.978 233 Q CA 1.493 57.275 55.803 -0.035 0.000 0.844 233 Q CB -0.129 28.550 28.738 -0.097 0.000 0.898 233 Q HN 0.228 nan 8.270 nan 0.000 0.426 234 T N 0.553 115.140 114.554 0.055 0.000 2.674 234 T HA -0.137 4.212 4.350 -0.002 0.000 0.265 234 T C 2.041 176.911 174.700 0.284 0.000 1.039 234 T CA 1.455 63.681 62.100 0.211 0.000 1.150 234 T CB -0.355 68.725 68.868 0.354 0.000 0.864 234 T HN 0.051 nan 8.240 nan 0.000 0.427 235 V N 2.234 122.317 119.914 0.282 0.000 2.332 235 V HA -0.220 3.898 4.120 -0.002 0.000 0.248 235 V C 2.394 178.622 176.094 0.222 0.000 1.055 235 V CA 1.829 64.294 62.300 0.275 0.000 1.038 235 V CB -0.709 31.228 31.823 0.190 0.000 0.651 235 V HN 0.426 nan 8.190 nan 0.000 0.450 236 D N 0.391 120.880 120.400 0.147 0.000 2.106 236 D HA -0.217 4.422 4.640 -0.002 0.000 0.191 236 D C 2.226 178.648 176.300 0.203 0.000 0.997 236 D CA 1.951 56.036 54.000 0.142 0.000 0.834 236 D CB -0.353 40.486 40.800 0.064 0.000 0.956 236 D HN 0.788 nan 8.370 nan 0.000 0.448 237 E N 0.223 120.529 120.200 0.176 0.000 2.106 237 E HA -0.138 4.210 4.350 -0.002 0.000 0.192 237 E C 2.214 179.036 176.600 0.369 0.000 0.984 237 E CA 0.657 57.164 56.400 0.180 0.000 0.806 237 E CB -0.385 29.303 29.700 -0.020 0.000 0.750 237 E HN 0.257 nan 8.360 nan 0.000 0.458 238 M N 0.417 120.261 119.600 0.406 0.000 2.065 238 M HA -0.131 4.348 4.480 -0.002 0.000 0.259 238 M C 2.277 178.714 176.300 0.229 0.000 1.069 238 M CA 1.792 57.266 55.300 0.291 0.000 1.110 238 M CB -0.417 32.313 32.600 0.217 0.000 1.328 238 M HN 0.130 nan 8.290 nan 0.000 0.405 239 F N 1.573 121.584 119.950 0.101 0.000 2.102 239 F HA -0.261 4.263 4.527 -0.004 0.000 0.298 239 F C 1.945 177.767 175.800 0.036 0.000 1.105 239 F CA 1.839 59.870 58.000 0.051 0.000 1.239 239 F CB -0.337 38.684 39.000 0.036 0.000 0.991 239 F HN 0.155 nan 8.300 nan 0.000 0.474 240 D N -0.495 119.990 120.400 0.142 0.000 2.144 240 D HA -0.146 4.492 4.640 -0.002 0.000 0.199 240 D C 2.264 178.537 176.300 -0.045 0.000 0.984 240 D CA 1.865 55.871 54.000 0.010 0.000 0.834 240 D CB -0.736 40.117 40.800 0.088 0.000 0.955 240 D HN 0.314 nan 8.370 nan 0.000 0.465 241 T N 1.400 115.980 114.554 0.044 0.000 2.821 241 T HA -0.049 4.299 4.350 -0.002 0.000 0.267 241 T C 2.242 176.901 174.700 -0.069 0.000 1.046 241 T CA 0.364 62.489 62.100 0.041 0.000 1.139 241 T CB -0.217 68.754 68.868 0.172 0.000 0.871 241 T HN 0.148 nan 8.240 nan 0.000 0.454 242 L N 0.410 121.553 121.223 -0.134 0.000 2.043 242 L HA -0.124 4.215 4.340 -0.002 0.000 0.212 242 L C 2.407 179.089 176.870 -0.312 0.000 1.075 242 L CA 1.353 56.058 54.840 -0.225 0.000 0.752 242 L CB -0.642 41.249 42.059 -0.279 0.000 0.891 242 L HN 0.302 nan 8.230 nan 0.000 0.432 243 L N -1.657 119.359 121.223 -0.344 0.000 2.102 243 L HA -0.103 4.236 4.340 -0.002 0.000 0.202 243 L C 2.492 179.262 176.870 -0.167 0.000 1.076 243 L CA 0.423 55.084 54.840 -0.297 0.000 0.761 243 L CB -0.521 41.347 42.059 -0.319 0.000 0.921 243 L HN -0.007 nan 8.230 nan 0.000 0.444 244 V N 0.413 120.258 119.914 -0.113 0.000 2.343 244 V HA -0.229 3.889 4.120 -0.002 0.000 0.247 244 V C 1.674 177.741 176.094 -0.045 0.000 1.051 244 V CA 1.792 64.057 62.300 -0.058 0.000 1.036 244 V CB -0.602 31.204 31.823 -0.029 0.000 0.654 244 V HN 0.471 nan 8.190 nan 0.000 0.451 245 N N 0.439 119.106 118.700 -0.054 0.000 2.398 245 N HA 0.065 4.803 4.740 -0.002 0.000 0.188 245 N C 1.685 177.177 175.510 -0.029 0.000 1.122 245 N CA 0.764 53.790 53.050 -0.040 0.000 0.866 245 N CB -0.053 38.402 38.487 -0.054 0.000 0.970 245 N HN 0.427 nan 8.380 nan 0.000 0.462 246 G N 0.173 108.931 108.800 -0.070 0.000 2.529 246 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 246 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 246 G C 0.761 175.710 174.900 0.082 0.000 1.177 246 G CA 0.658 45.713 45.100 -0.075 0.000 0.773 246 G HN 0.393 nan 8.290 nan 0.000 0.573 247 S N -0.301 115.441 115.700 0.069 0.000 2.516 247 S HA 0.369 4.837 4.470 -0.002 0.000 0.282 247 S C -1.138 173.592 174.600 0.217 0.000 1.286 247 S CA -0.459 57.817 58.200 0.127 0.000 1.066 247 S CB 0.165 63.419 63.200 0.090 0.000 0.884 247 S HN 0.343 nan 8.310 nan 0.000 0.491 248 Y N 5.285 125.612 120.300 0.045 0.000 2.323 248 Y HA 0.350 4.898 4.550 -0.003 0.000 0.322 248 Y C -0.884 175.027 175.900 0.019 0.000 1.133 248 Y CA -1.021 57.072 58.100 -0.012 0.000 1.093 248 Y CB 0.797 39.240 38.460 -0.028 0.000 1.203 248 Y HN 0.929 nan 8.280 nan 0.000 0.427 249 H N 5.175 124.003 119.070 -0.402 0.000 2.466 249 H HA 0.937 5.491 4.556 -0.003 0.000 0.338 249 H C -0.539 174.432 175.328 -0.596 0.000 1.091 249 H CA -0.779 55.034 56.048 -0.390 0.000 1.207 249 H CB 1.466 31.120 29.762 -0.180 0.000 1.466 249 H HN 0.665 nan 8.280 nan 0.000 0.493 250 R N 1.650 121.903 120.500 -0.413 0.000 2.741 250 R HA 0.414 4.753 4.340 -0.002 0.000 0.274 250 R C -1.776 174.446 176.300 -0.131 0.000 1.029 250 R CA -0.755 55.142 56.100 -0.338 0.000 0.880 250 R CB 0.135 30.136 30.300 -0.498 0.000 1.264 250 R HN 0.633 nan 8.270 nan 0.000 0.465 251 T N 1.627 116.141 114.554 -0.068 0.000 2.794 251 T HA 0.650 4.999 4.350 -0.002 0.000 0.280 251 T C -0.210 174.498 174.700 0.013 0.000 0.987 251 T CA -0.561 61.534 62.100 -0.009 0.000 0.993 251 T CB 0.788 69.658 68.868 0.004 0.000 0.939 251 T HN 0.310 nan 8.240 nan 0.000 0.449 252 L N 2.480 123.735 121.223 0.053 0.000 2.370 252 L HA 0.627 4.966 4.340 -0.002 0.000 0.266 252 L C 0.129 177.097 176.870 0.164 0.000 1.002 252 L CA -1.085 53.808 54.840 0.087 0.000 0.818 252 L CB 2.340 44.450 42.059 0.085 0.000 1.325 252 L HN 0.364 nan 8.230 nan 0.000 0.418 253 R N 1.729 122.327 120.500 0.163 0.000 2.346 253 R HA 0.594 4.932 4.340 -0.002 0.000 0.311 253 R C -1.290 175.282 176.300 0.453 0.000 0.983 253 R CA -0.350 55.891 56.100 0.235 0.000 0.880 253 R CB 1.150 31.477 30.300 0.046 0.000 1.100 253 R HN 0.476 nan 8.270 nan 0.000 0.453 254 F N 0.738 120.915 119.950 0.379 0.000 2.576 254 F HA 0.448 4.974 4.527 -0.002 0.000 0.313 254 F C -0.996 175.085 175.800 0.469 0.000 1.078 254 F CA -1.427 56.836 58.000 0.438 0.000 0.921 254 F CB 0.958 40.093 39.000 0.226 0.000 1.232 254 F HN 0.474 nan 8.300 nan 0.000 0.459 255 W N 5.428 126.794 121.300 0.110 0.000 2.368 255 W HA 0.126 4.784 4.660 -0.002 0.000 0.316 255 W C -0.742 175.574 176.519 -0.340 0.000 1.375 255 W CA 0.056 57.105 57.345 -0.494 0.000 1.261 255 W CB 0.881 30.038 29.460 -0.505 0.000 1.298 255 W HN 0.660 nan 8.180 nan 0.000 0.539 256 D N 6.688 126.400 120.400 -1.147 0.000 2.380 256 D HA -0.055 4.583 4.640 -0.002 0.000 0.230 256 D C 0.655 176.364 176.300 -0.986 0.000 1.154 256 D CA -0.317 53.166 54.000 -0.863 0.000 0.859 256 D CB 0.379 40.703 40.800 -0.792 0.000 1.045 256 D HN 0.484 nan 8.370 nan 0.000 0.495 257 Y N 2.255 122.302 120.300 -0.423 0.000 2.578 257 Y HA 0.111 4.659 4.550 -0.002 0.000 0.297 257 Y C 1.777 177.647 175.900 -0.050 0.000 1.176 257 Y CA 0.319 58.321 58.100 -0.163 0.000 1.315 257 Y CB -0.157 38.456 38.460 0.256 0.000 1.031 257 Y HN 0.324 nan 8.280 nan 0.000 0.524 258 Q N 0.191 119.681 119.800 -0.517 0.000 2.226 258 Q HA -0.033 4.305 4.340 -0.002 0.000 0.199 258 Q C 2.174 178.050 176.000 -0.208 0.000 0.945 258 Q CA 0.949 56.572 55.803 -0.300 0.000 0.861 258 Q CB 0.131 28.642 28.738 -0.379 0.000 0.953 258 Q HN 0.583 nan 8.270 nan 0.000 0.490 259 Q N -0.990 118.614 119.800 -0.327 0.000 2.245 259 Q HA 0.068 4.407 4.340 -0.002 0.000 0.201 259 Q C 0.269 176.057 176.000 -0.353 0.000 0.955 259 Q CA 0.765 56.390 55.803 -0.295 0.000 0.870 259 Q CB 0.560 29.096 28.738 -0.336 0.000 0.945 259 Q HN 0.518 nan 8.270 nan 0.000 0.461 260 G N 1.898 110.333 108.800 -0.608 0.000 2.291 260 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.271 260 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.271 260 G C -0.168 174.066 174.900 -1.110 0.000 1.099 260 G CA 0.336 44.916 45.100 -0.867 0.000 0.919 260 G HN 0.412 nan 8.290 nan 0.000 0.496 261 S N -1.956 112.769 115.700 -1.626 0.000 2.587 261 S HA 0.635 5.103 4.470 -0.002 0.000 0.269 261 S C -0.426 173.405 174.600 -1.282 0.000 1.154 261 S CA -1.065 56.349 58.200 -1.309 0.000 0.824 261 S CB 0.864 63.743 63.200 -0.535 0.000 1.118 261 S HN 0.881 nan 8.310 nan 0.000 0.462 262 W N 1.166 122.237 121.300 -0.381 0.000 2.264 262 W HA 0.476 5.135 4.660 -0.002 0.000 0.331 262 W C 0.636 176.951 176.519 -0.341 0.000 1.364 262 W CA 0.542 57.768 57.345 -0.198 0.000 1.253 262 W CB 0.431 29.910 29.460 0.031 0.000 1.215 262 W HN 0.711 nan 8.180 nan 0.000 0.561 263 Q N 2.925 122.580 119.800 -0.241 0.000 2.330 263 Q HA 0.256 4.595 4.340 -0.002 0.000 0.269 263 Q C -0.956 174.994 176.000 -0.084 0.000 1.022 263 Q CA -0.536 55.058 55.803 -0.348 0.000 0.796 263 Q CB 1.320 29.559 28.738 -0.831 0.000 1.271 263 Q HN 0.439 nan 8.270 nan 0.000 0.450 264 E N 2.225 122.448 120.200 0.038 0.000 2.227 264 E HA 0.288 4.637 4.350 -0.002 0.000 0.282 264 E C -0.887 175.813 176.600 0.166 0.000 1.015 264 E CA -0.312 56.159 56.400 0.119 0.000 0.823 264 E CB 1.349 31.090 29.700 0.069 0.000 1.081 264 E HN 0.437 nan 8.360 nan 0.000 0.396 265 E N 2.537 122.862 120.200 0.208 0.000 2.218 265 E HA 0.116 4.465 4.350 -0.002 0.000 0.263 265 E C -1.135 175.513 176.600 0.080 0.000 0.879 265 E CA -0.491 56.003 56.400 0.157 0.000 0.762 265 E CB 1.443 31.253 29.700 0.183 0.000 1.166 265 E HN 0.380 nan 8.360 nan 0.000 0.415 266 Q N 2.863 122.690 119.800 0.045 0.000 2.313 266 Q HA 0.101 4.439 4.340 -0.002 0.000 0.266 266 Q C -0.603 175.398 176.000 0.002 0.000 0.989 266 Q CA 0.319 56.131 55.803 0.015 0.000 0.890 266 Q CB 0.953 29.696 28.738 0.007 0.000 1.200 266 Q HN 0.443 nan 8.270 nan 0.000 0.396 267 Q N 0.756 120.547 119.800 -0.016 0.000 2.418 267 Q HA 0.596 4.934 4.340 -0.002 0.000 0.282 267 Q C -1.355 174.628 176.000 -0.029 0.000 1.044 267 Q CA -0.926 54.865 55.803 -0.019 0.000 0.813 267 Q CB 1.837 30.564 28.738 -0.018 0.000 1.428 267 Q HN 0.374 nan 8.270 nan 0.000 0.402 268 T N 1.393 115.944 114.554 -0.005 0.000 2.841 268 T HA 0.467 4.816 4.350 -0.002 0.000 0.283 268 T C -0.876 173.850 174.700 0.042 0.000 1.000 268 T CA -0.851 61.260 62.100 0.018 0.000 0.977 268 T CB 1.389 70.274 68.868 0.029 0.000 0.979 268 T HN 0.381 nan 8.240 nan 0.000 0.446 269 K N 2.624 123.077 120.400 0.087 0.000 2.185 269 K HA 0.436 4.755 4.320 -0.002 0.000 0.269 269 K C -0.168 176.509 176.600 0.129 0.000 0.987 269 K CA -1.107 55.250 56.287 0.116 0.000 0.865 269 K CB 0.953 33.554 32.500 0.168 0.000 1.090 269 K HN 0.317 nan 8.250 nan 0.000 0.450 270 Q N 2.889 122.754 119.800 0.108 0.000 2.293 270 Q HA 0.242 4.581 4.340 -0.002 0.000 0.251 270 Q C -2.148 173.917 176.000 0.109 0.000 0.930 270 Q CA -2.297 53.557 55.803 0.085 0.000 0.893 270 Q CB 0.148 28.919 28.738 0.054 0.000 1.215 270 Q HN 0.433 nan 8.270 nan 0.000 0.425 271 P HA 0.087 nan 4.420 nan 0.000 0.272 271 P C -0.202 177.022 177.300 -0.126 0.000 1.240 271 P CA -0.321 62.712 63.100 -0.111 0.000 0.791 271 P CB 0.661 32.286 31.700 -0.124 0.000 0.978 272 L N 0.980 122.038 121.223 -0.276 0.000 2.514 272 L HA 0.074 4.413 4.340 -0.002 0.000 0.280 272 L C 1.259 178.064 176.870 -0.109 0.000 1.223 272 L CA 0.701 55.445 54.840 -0.160 0.000 0.864 272 L CB -0.453 41.479 42.059 -0.212 0.000 1.118 272 L HN 0.526 nan 8.230 nan 0.000 0.494 273 Q N 1.257 121.029 119.800 -0.048 0.000 2.565 273 Q HA 0.403 4.742 4.340 -0.002 0.000 0.294 273 Q C -0.882 175.116 176.000 -0.004 0.000 1.005 273 Q CA -0.947 54.840 55.803 -0.028 0.000 0.771 273 Q CB 1.545 30.270 28.738 -0.021 0.000 1.486 273 Q HN 0.432 nan 8.270 nan 0.000 0.422 274 S N -0.798 114.905 115.700 0.004 0.000 2.546 274 S HA 0.376 4.844 4.470 -0.002 0.000 0.290 274 S C 1.037 175.642 174.600 0.009 0.000 1.290 274 S CA 1.605 59.812 58.200 0.012 0.000 1.069 274 S CB -0.610 62.597 63.200 0.011 0.000 0.846 274 S HN 1.294 nan 8.310 nan 0.000 0.495 275 G N 4.256 113.062 108.800 0.010 0.000 2.232 275 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.226 275 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.226 275 G C -0.231 174.674 174.900 0.008 0.000 0.996 275 G CA 0.034 45.139 45.100 0.008 0.000 0.626 275 G HN 0.690 nan 8.290 nan 0.000 0.509 276 D N 1.185 121.591 120.400 0.010 0.000 2.372 276 D HA 0.515 5.154 4.640 -0.002 0.000 0.243 276 D C 0.944 177.250 176.300 0.010 0.000 1.121 276 D CA 0.284 54.291 54.000 0.011 0.000 0.898 276 D CB 0.598 41.406 40.800 0.013 0.000 1.202 276 D HN 0.498 nan 8.370 nan 0.000 0.428 277 R N 0.305 120.808 120.500 0.005 0.000 2.589 277 R HA 0.685 5.024 4.340 -0.002 0.000 0.293 277 R C -0.471 175.822 176.300 -0.012 0.000 0.963 277 R CA -1.014 55.084 56.100 -0.004 0.000 0.905 277 R CB 1.801 32.097 30.300 -0.007 0.000 1.144 277 R HN 0.252 nan 8.270 nan 0.000 0.459 278 V N -0.886 119.014 119.914 -0.024 0.000 3.078 278 V HA 0.631 4.749 4.120 -0.002 0.000 0.311 278 V C -0.432 175.604 176.094 -0.097 0.000 1.138 278 V CA -1.122 61.154 62.300 -0.039 0.000 1.007 278 V CB 2.020 33.843 31.823 0.000 0.000 1.045 278 V HN 0.644 nan 8.190 nan 0.000 0.432 279 I N 2.253 122.729 120.570 -0.157 0.000 2.359 279 I HA 0.745 4.913 4.170 -0.002 0.000 0.294 279 I C 0.455 176.474 176.117 -0.163 0.000 0.987 279 I CA -0.556 60.577 61.300 -0.279 0.000 1.225 279 I CB 1.739 39.418 38.000 -0.534 0.000 1.366 279 I HN 0.969 nan 8.210 nan 0.000 0.466 280 A N 7.107 129.864 122.820 -0.104 0.000 2.303 280 A HA 0.692 5.010 4.320 -0.002 0.000 0.320 280 A C -1.050 176.538 177.584 0.007 0.000 1.192 280 A CA -0.453 51.593 52.037 0.016 0.000 0.821 280 A CB 1.117 20.203 19.000 0.144 0.000 1.188 280 A HN 0.565 nan 8.150 nan 0.000 0.492 281 L N 3.932 125.172 121.223 0.029 0.000 2.319 281 L HA 0.656 4.995 4.340 -0.002 0.000 0.281 281 L C -1.144 175.797 176.870 0.118 0.000 1.005 281 L CA -0.296 54.572 54.840 0.047 0.000 0.828 281 L CB 1.583 43.654 42.059 0.020 0.000 1.227 281 L HN 0.334 nan 8.230 nan 0.000 0.415 282 V N 5.334 125.327 119.914 0.132 0.000 2.313 282 V HA 0.465 4.584 4.120 -0.002 0.000 0.278 282 V C -0.325 175.861 176.094 0.153 0.000 1.017 282 V CA -0.529 61.860 62.300 0.149 0.000 0.823 282 V CB 1.066 32.956 31.823 0.112 0.000 1.010 282 V HN 0.862 nan 8.190 nan 0.000 0.443 283 N N 3.787 122.609 118.700 0.204 0.000 2.372 283 N HA 0.286 5.025 4.740 -0.002 0.000 0.285 283 N C -0.528 175.101 175.510 0.199 0.000 1.008 283 N CA -0.487 52.691 53.050 0.214 0.000 0.880 283 N CB 1.414 40.028 38.487 0.211 0.000 1.239 283 N HN 0.558 nan 8.380 nan 0.000 0.484 284 N N 3.746 122.526 118.700 0.133 0.000 2.430 284 N HA 0.126 4.864 4.740 -0.002 0.000 0.265 284 N C 0.552 176.122 175.510 0.101 0.000 1.100 284 N CA -0.014 53.103 53.050 0.111 0.000 0.961 284 N CB 0.454 38.961 38.487 0.034 0.000 1.075 284 N HN 0.666 nan 8.380 nan 0.000 0.478 285 L N 2.380 123.672 121.223 0.115 0.000 2.478 285 L HA 0.169 4.508 4.340 -0.002 0.000 0.223 285 L C 1.486 178.398 176.870 0.070 0.000 1.140 285 L CA 0.891 55.782 54.840 0.085 0.000 0.842 285 L CB -0.130 41.969 42.059 0.067 0.000 0.953 285 L HN 0.870 nan 8.230 nan 0.000 0.452 286 G N -1.736 107.098 108.800 0.058 0.000 3.758 286 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.206 286 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.206 286 G C 0.582 175.497 174.900 0.024 0.000 0.946 286 G CA 0.204 45.327 45.100 0.038 0.000 0.885 286 G HN 0.167 nan 8.290 nan 0.000 0.392 287 A N 0.747 123.584 122.820 0.029 0.000 2.609 287 A HA 0.641 4.959 4.320 -0.002 0.000 0.286 287 A C 0.446 178.044 177.584 0.024 0.000 1.138 287 A CA 0.705 52.752 52.037 0.017 0.000 0.960 287 A CB 0.255 19.259 19.000 0.006 0.000 1.208 287 A HN 0.285 nan 8.150 nan 0.000 0.541 288 T N 4.097 118.676 114.554 0.041 0.000 2.743 288 T HA 0.432 4.780 4.350 -0.002 0.000 0.293 288 T C -2.638 172.070 174.700 0.014 0.000 0.945 288 T CA -0.964 61.164 62.100 0.047 0.000 1.030 288 T CB 1.075 70.007 68.868 0.106 0.000 0.912 288 T HN 0.221 nan 8.240 nan 0.000 0.483 289 P HA 0.052 nan 4.420 nan 0.000 0.266 289 P C 0.947 178.238 177.300 -0.014 0.000 1.195 289 P CA -0.472 62.630 63.100 0.004 0.000 0.768 289 P CB 0.729 32.439 31.700 0.016 0.000 0.838 290 L N 3.818 125.031 121.223 -0.017 0.000 2.127 290 L HA -0.240 4.098 4.340 -0.002 0.000 0.211 290 L C 2.437 179.299 176.870 -0.013 0.000 1.089 290 L CA 2.523 57.328 54.840 -0.058 0.000 0.757 290 L CB -1.322 40.727 42.059 -0.017 0.000 0.899 290 L HN 0.474 nan 8.230 nan 0.000 0.434 291 S N -1.279 114.467 115.700 0.076 0.000 2.374 291 S HA -0.280 4.189 4.470 -0.002 0.000 0.227 291 S C 1.835 176.492 174.600 0.094 0.000 1.037 291 S CA 1.546 59.829 58.200 0.139 0.000 1.024 291 S CB -0.799 62.457 63.200 0.094 0.000 0.861 291 S HN 0.649 nan 8.310 nan 0.000 0.456 292 E N 1.322 121.534 120.200 0.019 0.000 2.106 292 E HA 0.003 4.352 4.350 -0.002 0.000 0.192 292 E C 2.124 178.654 176.600 -0.116 0.000 0.984 292 E CA 1.213 57.598 56.400 -0.025 0.000 0.806 292 E CB -0.390 29.295 29.700 -0.024 0.000 0.750 292 E HN 0.530 nan 8.360 nan 0.000 0.458 293 L N -0.151 120.965 121.223 -0.179 0.000 2.083 293 L HA -0.204 4.134 4.340 -0.002 0.000 0.209 293 L C 2.176 178.937 176.870 -0.182 0.000 1.083 293 L CA 1.275 55.954 54.840 -0.268 0.000 0.752 293 L CB -0.616 41.269 42.059 -0.291 0.000 0.899 293 L HN 0.237 nan 8.230 nan 0.000 0.433 294 Y N 0.311 120.608 120.300 -0.006 0.000 2.274 294 Y HA -0.180 4.368 4.550 -0.003 0.000 0.290 294 Y C 2.636 178.570 175.900 0.057 0.000 1.145 294 Y CA 0.818 58.944 58.100 0.043 0.000 1.203 294 Y CB -0.485 37.990 38.460 0.024 0.000 0.984 294 Y HN 0.178 nan 8.280 nan 0.000 0.533 295 G N -0.625 108.262 108.800 0.145 0.000 2.402 295 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 295 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 295 G C 1.722 176.636 174.900 0.023 0.000 1.162 295 G CA 1.122 46.266 45.100 0.074 0.000 0.777 295 G HN 0.239 nan 8.290 nan 0.000 0.539 296 V N -0.017 119.863 119.914 -0.057 0.000 2.287 296 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 296 V C 2.309 178.405 176.094 0.004 0.000 1.053 296 V CA 1.988 64.225 62.300 -0.105 0.000 1.027 296 V CB -0.726 30.878 31.823 -0.364 0.000 0.646 296 V HN 0.470 nan 8.190 nan 0.000 0.447 297 Y N 1.619 121.893 120.300 -0.044 0.000 2.181 297 Y HA -0.279 4.270 4.550 -0.001 0.000 0.288 297 Y C 2.515 178.421 175.900 0.010 0.000 1.146 297 Y CA 2.090 60.193 58.100 0.005 0.000 1.164 297 Y CB -0.530 37.967 38.460 0.060 0.000 0.982 297 Y HN 0.393 nan 8.280 nan 0.000 0.515 298 N N 0.163 118.897 118.700 0.057 0.000 2.094 298 N HA -0.255 4.483 4.740 -0.002 0.000 0.191 298 N C 1.957 177.390 175.510 -0.128 0.000 1.023 298 N CA 1.723 54.753 53.050 -0.033 0.000 0.857 298 N CB -0.285 38.222 38.487 0.033 0.000 1.013 298 N HN 0.194 nan 8.380 nan 0.000 0.426 299 R N 0.011 120.451 120.500 -0.101 0.000 2.090 299 R HA 0.083 4.421 4.340 -0.002 0.000 0.228 299 R C 1.984 178.163 176.300 -0.201 0.000 1.110 299 R CA 0.746 56.774 56.100 -0.119 0.000 0.973 299 R CB -0.970 29.294 30.300 -0.060 0.000 0.869 299 R HN 0.382 nan 8.270 nan 0.000 0.440 300 L N 0.619 121.711 121.223 -0.218 0.000 2.083 300 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 300 L C 2.104 178.750 176.870 -0.374 0.000 1.083 300 L CA 2.532 57.209 54.840 -0.271 0.000 0.752 300 L CB -0.983 40.982 42.059 -0.157 0.000 0.899 300 L HN 0.498 nan 8.230 nan 0.000 0.433 301 T N -5.084 109.201 114.554 -0.448 0.000 2.867 301 T HA -0.148 4.200 4.350 -0.002 0.000 0.268 301 T C 1.763 176.302 174.700 -0.269 0.000 1.057 301 T CA 1.669 63.541 62.100 -0.379 0.000 1.136 301 T CB -0.878 67.746 68.868 -0.407 0.000 0.874 301 T HN 0.359 nan 8.240 nan 0.000 0.466 302 T N 1.604 116.006 114.554 -0.253 0.000 2.737 302 T HA 0.009 4.357 4.350 -0.002 0.000 0.265 302 T C 2.241 176.786 174.700 -0.259 0.000 1.038 302 T CA 0.809 62.787 62.100 -0.203 0.000 1.144 302 T CB -0.160 68.609 68.868 -0.165 0.000 0.866 302 T HN 0.243 nan 8.240 nan 0.000 0.434 303 R N 0.696 120.952 120.500 -0.406 0.000 2.075 303 R HA 0.063 4.401 4.340 -0.002 0.000 0.232 303 R C 2.723 178.643 176.300 -0.633 0.000 1.126 303 R CA 0.683 56.399 56.100 -0.639 0.000 0.963 303 R CB -1.482 28.163 30.300 -1.092 0.000 0.858 303 R HN 0.408 nan 8.270 nan 0.000 0.435 304 C N 0.700 119.693 119.300 -0.512 0.000 2.429 304 C HA -0.077 4.382 4.460 -0.002 0.000 0.277 304 C C 2.791 177.735 174.990 -0.077 0.000 1.262 304 C CA 0.596 59.518 59.018 -0.160 0.000 1.733 304 C CB -0.734 26.954 27.740 -0.087 0.000 2.010 304 C HN 0.526 nan 8.230 nan 0.000 0.483 305 Q N 0.377 120.107 119.800 -0.117 0.000 2.084 305 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 305 Q C 2.148 178.117 176.000 -0.052 0.000 0.978 305 Q CA 1.634 57.395 55.803 -0.071 0.000 0.844 305 Q CB -0.241 28.448 28.738 -0.081 0.000 0.898 305 Q HN 0.702 nan 8.270 nan 0.000 0.426 306 Q N -0.729 119.026 119.800 -0.076 0.000 2.226 306 Q HA -0.086 4.253 4.340 -0.002 0.000 0.204 306 Q C 1.478 177.480 176.000 0.003 0.000 0.975 306 Q CA 1.255 57.032 55.803 -0.044 0.000 0.866 306 Q CB 0.031 28.731 28.738 -0.064 0.000 0.915 306 Q HN 0.379 nan 8.270 nan 0.000 0.440 307 A N -0.477 122.366 122.820 0.038 0.000 2.307 307 A HA 0.369 4.688 4.320 -0.002 0.000 0.218 307 A C 1.352 178.977 177.584 0.068 0.000 1.228 307 A CA 0.546 52.647 52.037 0.105 0.000 0.857 307 A CB -0.151 19.014 19.000 0.275 0.000 0.897 307 A HN 0.403 nan 8.150 nan 0.000 0.495 308 G N -0.723 108.098 108.800 0.035 0.000 2.153 308 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.252 308 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.252 308 G C 0.062 174.978 174.900 0.027 0.000 0.994 308 G CA 0.483 45.596 45.100 0.022 0.000 0.698 308 G HN 0.481 nan 8.290 nan 0.000 0.521 309 L N 0.913 122.163 121.223 0.045 0.000 2.326 309 L HA 0.515 4.853 4.340 -0.002 0.000 0.278 309 L C 0.458 177.338 176.870 0.017 0.000 1.092 309 L CA -0.341 54.525 54.840 0.043 0.000 0.810 309 L CB 1.433 43.547 42.059 0.092 0.000 1.153 309 L HN 0.066 nan 8.230 nan 0.000 0.439 310 T N 4.142 118.701 114.554 0.009 0.000 2.756 310 T HA 0.482 4.831 4.350 -0.002 0.000 0.290 310 T C 0.138 174.835 174.700 -0.006 0.000 0.985 310 T CA -0.352 61.747 62.100 -0.003 0.000 0.955 310 T CB 0.649 69.514 68.868 -0.004 0.000 0.930 310 T HN 0.276 nan 8.240 nan 0.000 0.451 311 I N 3.679 124.244 120.570 -0.008 0.000 2.379 311 I HA 0.157 4.325 4.170 -0.002 0.000 0.290 311 I C 1.322 177.437 176.117 -0.004 0.000 1.063 311 I CA -0.163 61.137 61.300 -0.001 0.000 1.351 311 I CB 0.796 38.810 38.000 0.024 0.000 1.410 311 I HN 0.675 nan 8.210 nan 0.000 0.505 312 E N 5.487 125.662 120.200 -0.040 0.000 2.290 312 E HA 0.173 4.521 4.350 -0.002 0.000 0.197 312 E C 0.355 176.907 176.600 -0.080 0.000 0.948 312 E CA 0.395 56.767 56.400 -0.048 0.000 0.895 312 E CB 0.654 30.322 29.700 -0.054 0.000 0.865 312 E HN 0.510 nan 8.360 nan 0.000 0.486 313 R N 0.937 121.340 120.500 -0.162 0.000 2.799 313 R HA 0.415 4.754 4.340 -0.002 0.000 0.270 313 R C -0.642 175.524 176.300 -0.223 0.000 1.010 313 R CA -0.744 55.214 56.100 -0.237 0.000 0.916 313 R CB 1.389 31.355 30.300 -0.556 0.000 1.228 313 R HN 0.146 nan 8.270 nan 0.000 0.469 314 N N -0.486 118.111 118.700 -0.171 0.000 2.494 314 N HA 0.540 5.278 4.740 -0.002 0.000 0.270 314 N C -1.444 174.024 175.510 -0.069 0.000 1.285 314 N CA -0.828 52.141 53.050 -0.134 0.000 0.812 314 N CB 1.727 40.132 38.487 -0.136 0.000 1.557 314 N HN 0.370 nan 8.380 nan 0.000 0.487 315 L N 1.039 122.235 121.223 -0.045 0.000 2.385 315 L HA 0.611 4.949 4.340 -0.002 0.000 0.273 315 L C -1.147 175.751 176.870 0.046 0.000 0.990 315 L CA -0.856 53.993 54.840 0.014 0.000 0.821 315 L CB 1.521 43.525 42.059 -0.092 0.000 1.279 315 L HN 0.598 nan 8.230 nan 0.000 0.412 316 I N 2.958 123.597 120.570 0.116 0.000 2.468 316 I HA 0.758 4.926 4.170 -0.002 0.000 0.285 316 I C 0.244 176.453 176.117 0.153 0.000 1.039 316 I CA -0.255 61.069 61.300 0.039 0.000 1.074 316 I CB 1.826 39.672 38.000 -0.257 0.000 1.228 316 I HN 0.762 nan 8.210 nan 0.000 0.436 317 G N 4.259 113.158 108.800 0.164 0.000 2.356 317 G HA2 0.408 4.367 3.960 -0.002 0.000 0.266 317 G HA3 0.408 4.367 3.960 -0.002 0.000 0.266 317 G C -1.711 173.122 174.900 -0.111 0.000 1.312 317 G CA -0.139 44.944 45.100 -0.028 0.000 0.922 317 G HN 0.695 nan 8.290 nan 0.000 0.480 318 A N -0.205 122.402 122.820 -0.355 0.000 2.774 318 A HA 0.713 5.031 4.320 -0.002 0.000 0.326 318 A C -0.004 177.368 177.584 -0.353 0.000 1.478 318 A CA -0.256 51.641 52.037 -0.233 0.000 1.099 318 A CB -0.433 18.474 19.000 -0.157 0.000 1.148 318 A HN 0.739 nan 8.150 nan 0.000 0.519 319 Y N 0.451 120.824 120.300 0.121 0.000 2.498 319 Y HA 0.216 4.764 4.550 -0.002 0.000 0.259 319 Y C 0.997 177.012 175.900 0.193 0.000 1.086 319 Y CA -0.004 58.214 58.100 0.195 0.000 1.287 319 Y CB 1.045 39.635 38.460 0.218 0.000 1.146 319 Y HN 0.616 nan 8.280 nan 0.000 0.523 320 C N 2.262 121.703 119.300 0.235 0.000 2.919 320 C HA 0.574 5.032 4.460 -0.002 0.000 0.337 320 C C -0.034 175.025 174.990 0.114 0.000 1.039 320 C CA -0.420 58.693 59.018 0.159 0.000 1.373 320 C CB -1.099 26.721 27.740 0.134 0.000 1.843 320 C HN 0.411 nan 8.230 nan 0.000 0.493 321 T N 1.486 116.101 114.554 0.101 0.000 2.948 321 T HA 0.679 5.028 4.350 -0.002 0.000 0.285 321 T C -0.011 174.769 174.700 0.134 0.000 1.019 321 T CA -0.500 61.657 62.100 0.096 0.000 1.013 321 T CB 1.755 70.665 68.868 0.070 0.000 1.117 321 T HN 0.765 nan 8.240 nan 0.000 0.533 322 S N 1.556 117.344 115.700 0.147 0.000 2.130 322 S HA 0.471 4.940 4.470 -0.002 0.000 0.165 322 S C 0.751 175.505 174.600 0.257 0.000 1.677 322 S CA -0.734 57.615 58.200 0.247 0.000 1.227 322 S CB -1.602 61.694 63.200 0.160 0.000 1.115 322 S HN 0.837 nan 8.310 nan 0.000 0.452 323 L N 1.655 123.006 121.223 0.214 0.000 4.500 323 L HA -0.326 4.013 4.340 -0.002 0.000 0.053 323 L C 1.014 177.923 176.870 0.065 0.000 3.487 323 L CA 2.025 56.919 54.840 0.090 0.000 1.381 323 L CB -0.766 41.318 42.059 0.042 0.000 3.068 323 L HN 0.683 nan 8.230 nan 0.000 0.850 324 D N -0.538 119.895 120.400 0.054 0.000 2.696 324 D HA 0.205 4.844 4.640 -0.002 0.000 0.269 324 D C 0.295 176.610 176.300 0.026 0.000 1.319 324 D CA -0.209 53.808 54.000 0.029 0.000 0.826 324 D CB 0.130 40.934 40.800 0.007 0.000 1.086 324 D HN 0.419 nan 8.370 nan 0.000 0.481 325 M N 1.031 120.661 119.600 0.050 0.000 2.249 325 M HA 0.052 4.531 4.480 -0.002 0.000 0.340 325 M C -0.511 175.800 176.300 0.017 0.000 1.166 325 M CA 0.649 55.967 55.300 0.030 0.000 1.115 325 M CB 0.587 33.228 32.600 0.067 0.000 1.606 325 M HN -0.150 nan 8.290 nan 0.000 0.448 326 T N 4.624 119.171 114.554 -0.011 0.000 2.863 326 T HA 0.597 4.946 4.350 -0.002 0.000 0.299 326 T C 0.108 174.812 174.700 0.006 0.000 0.973 326 T CA -0.128 61.969 62.100 -0.005 0.000 0.994 326 T CB -0.015 68.832 68.868 -0.036 0.000 0.961 326 T HN 0.892 nan 8.240 nan 0.000 0.552 327 G N 2.346 111.178 108.800 0.053 0.000 2.342 327 G HA2 0.606 4.565 3.960 -0.002 0.000 0.297 327 G HA3 0.606 4.565 3.960 -0.002 0.000 0.297 327 G C -1.902 173.096 174.900 0.164 0.000 1.313 327 G CA -0.961 44.165 45.100 0.045 0.000 0.830 327 G HN 0.571 nan 8.290 nan 0.000 0.506 328 F N -0.938 119.028 119.950 0.028 0.000 2.711 328 F HA 0.904 5.430 4.527 -0.003 0.000 0.313 328 F C -0.259 175.559 175.800 0.031 0.000 1.141 328 F CA -0.783 57.237 58.000 0.035 0.000 0.941 328 F CB 1.670 40.696 39.000 0.044 0.000 1.349 328 F HN 1.053 nan 8.300 nan 0.000 0.464 329 S N 0.683 116.526 115.700 0.239 0.000 2.627 329 S HA 0.858 5.327 4.470 -0.002 0.000 0.283 329 S C -1.444 173.302 174.600 0.243 0.000 1.127 329 S CA -0.766 57.496 58.200 0.104 0.000 0.863 329 S CB 1.977 65.196 63.200 0.032 0.000 1.121 329 S HN 0.796 nan 8.310 nan 0.000 0.479 330 I N 1.323 121.993 120.570 0.167 0.000 2.465 330 I HA 0.475 4.643 4.170 -0.002 0.000 0.291 330 I C -0.653 175.529 176.117 0.108 0.000 1.014 330 I CA -0.303 61.105 61.300 0.179 0.000 1.093 330 I CB 2.480 40.612 38.000 0.220 0.000 1.267 330 I HN 0.687 nan 8.210 nan 0.000 0.431 331 T N 6.924 121.537 114.554 0.098 0.000 2.824 331 T HA 0.616 4.964 4.350 -0.002 0.000 0.282 331 T C -0.515 174.224 174.700 0.065 0.000 0.993 331 T CA -0.484 61.655 62.100 0.065 0.000 0.967 331 T CB 1.276 70.166 68.868 0.038 0.000 0.960 331 T HN 0.251 nan 8.240 nan 0.000 0.441 332 L N 3.586 124.856 121.223 0.078 0.000 2.341 332 L HA 0.693 5.032 4.340 -0.002 0.000 0.278 332 L C -1.114 175.799 176.870 0.072 0.000 1.005 332 L CA -1.150 53.734 54.840 0.073 0.000 0.818 332 L CB 1.830 43.944 42.059 0.092 0.000 1.259 332 L HN 0.370 nan 8.230 nan 0.000 0.418 333 L N 4.227 125.456 121.223 0.010 0.000 2.372 333 L HA 0.401 4.739 4.340 -0.002 0.000 0.274 333 L C -0.255 176.608 176.870 -0.011 0.000 0.988 333 L CA -0.345 54.488 54.840 -0.011 0.000 0.833 333 L CB 1.438 43.459 42.059 -0.063 0.000 1.236 333 L HN 0.455 nan 8.230 nan 0.000 0.410 334 K N 4.661 125.076 120.400 0.025 0.000 2.416 334 K HA 0.525 4.843 4.320 -0.002 0.000 0.283 334 K C -0.696 175.904 176.600 -0.001 0.000 1.037 334 K CA -0.109 56.190 56.287 0.020 0.000 0.995 334 K CB 0.531 33.059 32.500 0.047 0.000 0.938 334 K HN 0.625 nan 8.250 nan 0.000 0.475 335 V N 0.203 120.112 119.914 -0.008 0.000 3.167 335 V HA 0.644 4.762 4.120 -0.002 0.000 0.310 335 V C -1.324 174.771 176.094 0.002 0.000 1.207 335 V CA -0.882 61.414 62.300 -0.007 0.000 1.059 335 V CB 2.008 33.814 31.823 -0.029 0.000 1.079 335 V HN 0.981 nan 8.190 nan 0.000 0.446 336 D N -1.653 118.754 120.400 0.011 0.000 2.752 336 D HA 0.387 5.026 4.640 -0.002 0.000 0.313 336 D C 0.241 176.556 176.300 0.024 0.000 1.225 336 D CA -0.350 53.659 54.000 0.015 0.000 0.976 336 D CB 0.641 41.450 40.800 0.015 0.000 1.443 336 D HN 0.375 nan 8.370 nan 0.000 0.515 337 D N -0.314 120.100 120.400 0.024 0.000 2.116 337 D HA -0.153 4.485 4.640 -0.002 0.000 0.193 337 D C 1.380 177.705 176.300 0.042 0.000 0.998 337 D CA 1.563 55.581 54.000 0.031 0.000 0.836 337 D CB 0.067 40.882 40.800 0.025 0.000 0.951 337 D HN 0.449 nan 8.370 nan 0.000 0.449 338 E N -0.102 120.121 120.200 0.038 0.000 2.110 338 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 338 E C 2.130 178.766 176.600 0.061 0.000 0.988 338 E CA 0.985 57.411 56.400 0.044 0.000 0.804 338 E CB -0.466 29.255 29.700 0.035 0.000 0.745 338 E HN 0.173 nan 8.360 nan 0.000 0.458 339 T N 0.590 115.181 114.554 0.062 0.000 2.857 339 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 339 T C 1.762 176.542 174.700 0.134 0.000 1.048 339 T CA 0.620 62.771 62.100 0.086 0.000 1.139 339 T CB -0.131 68.773 68.868 0.060 0.000 0.874 339 T HN 0.066 nan 8.240 nan 0.000 0.455 340 L N 0.677 121.966 121.223 0.110 0.000 2.141 340 L HA -0.003 4.336 4.340 -0.002 0.000 0.209 340 L C 2.964 179.940 176.870 0.177 0.000 1.094 340 L CA 0.938 55.868 54.840 0.149 0.000 0.763 340 L CB -0.559 41.549 42.059 0.082 0.000 0.908 340 L HN 0.226 nan 8.230 nan 0.000 0.437 341 A N 0.156 123.049 122.820 0.121 0.000 1.930 341 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 341 A C 2.223 179.878 177.584 0.120 0.000 1.175 341 A CA 1.226 53.326 52.037 0.105 0.000 0.627 341 A CB -0.575 18.468 19.000 0.071 0.000 0.815 341 A HN 0.353 nan 8.150 nan 0.000 0.443 342 L N -1.732 119.568 121.223 0.129 0.000 2.141 342 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 342 L C 2.570 179.546 176.870 0.176 0.000 1.094 342 L CA 1.093 56.007 54.840 0.123 0.000 0.763 342 L CB -0.441 41.685 42.059 0.110 0.000 0.908 342 L HN 0.770 nan 8.230 nan 0.000 0.437 343 W N 1.564 122.913 121.300 0.082 0.000 2.388 343 W HA -0.186 4.474 4.660 -0.001 0.000 0.294 343 W C 1.579 178.235 176.519 0.229 0.000 1.212 343 W CA 1.448 58.873 57.345 0.133 0.000 1.271 343 W CB 0.025 29.524 29.460 0.066 0.000 1.126 343 W HN 0.252 nan 8.180 nan 0.000 0.535 344 D N 0.827 121.349 120.400 0.203 0.000 2.317 344 D HA 0.032 4.671 4.640 -0.002 0.000 0.211 344 D C 1.072 177.491 176.300 0.198 0.000 0.966 344 D CA 0.707 54.782 54.000 0.126 0.000 0.876 344 D CB -0.412 40.449 40.800 0.101 0.000 0.927 344 D HN -0.056 nan 8.370 nan 0.000 0.519 345 A N 2.098 124.997 122.820 0.133 0.000 2.507 345 A HA 0.220 4.539 4.320 -0.002 0.000 0.235 345 A C -2.179 175.408 177.584 0.005 0.000 1.070 345 A CA -0.680 51.394 52.037 0.061 0.000 0.768 345 A CB -0.243 18.763 19.000 0.009 0.000 1.011 345 A HN -0.056 nan 8.150 nan 0.000 0.502 346 P HA 0.314 nan 4.420 nan 0.000 0.271 346 P C -0.702 176.244 177.300 -0.590 0.000 1.218 346 P CA 0.006 62.946 63.100 -0.267 0.000 0.780 346 P CB 0.891 32.502 31.700 -0.149 0.000 0.901 347 V N 3.958 123.258 119.914 -1.023 0.000 2.733 347 V HA 0.386 4.505 4.120 -0.002 0.000 0.306 347 V C -1.364 174.130 176.094 -1.001 0.000 1.084 347 V CA -0.481 61.240 62.300 -0.966 0.000 0.905 347 V CB 1.552 32.728 31.823 -1.078 0.000 1.010 347 V HN 0.541 nan 8.190 nan 0.000 0.424 348 H N 4.996 123.911 119.070 -0.257 0.000 2.541 348 H HA 0.496 5.051 4.556 -0.002 0.000 0.246 348 H C 0.047 175.292 175.328 -0.139 0.000 1.341 348 H CA 0.187 56.133 56.048 -0.171 0.000 1.469 348 H CB 1.254 30.951 29.762 -0.108 0.000 1.472 348 H HN 0.847 nan 8.280 nan 0.000 0.503 349 T N -1.706 112.803 114.554 -0.076 0.000 2.907 349 T HA 0.315 4.664 4.350 -0.002 0.000 0.290 349 T C -1.958 172.665 174.700 -0.129 0.000 1.066 349 T CA -2.255 59.791 62.100 -0.090 0.000 1.012 349 T CB 2.649 71.480 68.868 -0.062 0.000 1.184 349 T HN -0.095 nan 8.240 nan 0.000 0.522 350 P HA 0.021 nan 4.420 nan 0.000 0.217 350 P C 1.249 178.466 177.300 -0.138 0.000 1.148 350 P CA 1.472 64.370 63.100 -0.337 0.000 0.828 350 P CB -0.140 31.204 31.700 -0.593 0.000 0.783 351 A N -2.171 120.580 122.820 -0.114 0.000 2.014 351 A HA 0.216 4.534 4.320 -0.002 0.000 0.210 351 A C 0.866 178.560 177.584 0.183 0.000 1.188 351 A CA 0.529 52.572 52.037 0.012 0.000 0.731 351 A CB -0.195 18.749 19.000 -0.094 0.000 0.858 351 A HN 0.102 nan 8.150 nan 0.000 0.464 352 L N 0.376 121.650 121.223 0.084 0.000 2.406 352 L HA 0.459 4.798 4.340 -0.002 0.000 0.272 352 L C -1.142 175.585 176.870 -0.238 0.000 0.980 352 L CA -0.584 54.232 54.840 -0.040 0.000 0.831 352 L CB 2.017 43.941 42.059 -0.226 0.000 1.253 352 L HN 0.251 nan 8.230 nan 0.000 0.406 353 N N 3.467 122.085 118.700 -0.137 0.000 2.558 353 N HA 0.582 5.320 4.740 -0.002 0.000 0.285 353 N C -1.624 173.929 175.510 0.072 0.000 1.112 353 N CA -0.499 52.483 53.050 -0.114 0.000 0.857 353 N CB 1.245 39.772 38.487 0.067 0.000 1.376 353 N HN 0.476 nan 8.380 nan 0.000 0.526 354 W N 3.117 124.355 121.300 -0.103 0.000 3.025 354 W HA 0.857 5.516 4.660 -0.002 0.000 0.343 354 W C 0.189 176.643 176.519 -0.108 0.000 1.246 354 W CA -0.522 56.781 57.345 -0.071 0.000 1.178 354 W CB 0.088 29.498 29.460 -0.083 0.000 1.463 354 W HN 0.703 nan 8.180 nan 0.000 0.578 355 G N 1.323 110.322 108.800 0.331 0.000 2.795 355 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.664 355 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.664 355 G C -0.232 174.805 174.900 0.228 0.000 1.381 355 G CA -0.342 44.890 45.100 0.221 0.000 0.853 355 G HN 1.092 nan 8.290 nan 0.000 0.545 356 K N 0.000 120.507 120.400 0.179 0.000 2.780 356 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 356 K CA 0.000 56.388 56.287 0.168 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