REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pnq_1_B DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGNEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXLADN DATA SEQUENCE EMEFGVGIHG EPGIDRRPFS SLDQTVDEMF DTLLVNGSYH RTLRFWDYQQ DATA SEQUENCE GSWQEEQQTK QPLQSGDRVI ALVNNLGATP LSELYGVYNR LTTRCQQAGL DATA SEQUENCE TIERNLIGAY CTSLDMTGFS ITLLKVDDET LALWDAPVHT PALNWGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.289 176.300 -0.018 0.000 2.045 10 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 10 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 11 V N 0.111 120.012 119.914 -0.021 0.000 2.548 11 V HA -0.019 4.101 4.120 -0.001 0.000 0.249 11 V C 2.071 178.152 176.094 -0.021 0.000 1.055 11 V CA 0.860 63.147 62.300 -0.022 0.000 1.065 11 V CB -0.519 31.289 31.823 -0.025 0.000 0.681 11 V HN 0.210 nan 8.190 nan 0.000 0.462 12 L N 1.137 122.346 121.223 -0.023 0.000 2.017 12 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 12 L C 2.435 179.298 176.870 -0.012 0.000 1.073 12 L CA 2.752 57.581 54.840 -0.019 0.000 0.745 12 L CB -1.233 40.814 42.059 -0.020 0.000 0.894 12 L HN 0.391 nan 8.230 nan 0.000 0.432 13 D N -0.067 120.325 120.400 -0.013 0.000 2.092 13 D HA -0.216 4.424 4.640 -0.001 0.000 0.193 13 D C 2.044 178.336 176.300 -0.014 0.000 0.994 13 D CA 1.307 55.300 54.000 -0.013 0.000 0.828 13 D CB -0.178 40.613 40.800 -0.014 0.000 0.963 13 D HN 0.448 nan 8.370 nan 0.000 0.450 14 E N 0.532 120.723 120.200 -0.015 0.000 2.097 14 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 14 E C 2.176 178.768 176.600 -0.013 0.000 1.000 14 E CA 1.026 57.417 56.400 -0.015 0.000 0.804 14 E CB -0.211 29.480 29.700 -0.016 0.000 0.740 14 E HN 0.466 nan 8.360 nan 0.000 0.454 15 Q N 0.298 120.092 119.800 -0.011 0.000 2.119 15 Q HA -0.087 4.252 4.340 -0.001 0.000 0.201 15 Q C 2.366 178.367 176.000 0.001 0.000 0.972 15 Q CA 0.824 56.624 55.803 -0.006 0.000 0.847 15 Q CB -0.022 28.713 28.738 -0.005 0.000 0.903 15 Q HN 0.310 nan 8.270 nan 0.000 0.433 16 L N -0.050 121.173 121.223 0.001 0.000 2.109 16 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 16 L C 2.398 179.267 176.870 -0.003 0.000 1.086 16 L CA 0.730 55.573 54.840 0.005 0.000 0.760 16 L CB -0.392 41.670 42.059 0.004 0.000 0.910 16 L HN 0.217 nan 8.230 nan 0.000 0.437 17 A N 0.040 122.853 122.820 -0.012 0.000 1.930 17 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 17 A C 2.356 179.928 177.584 -0.019 0.000 1.175 17 A CA 1.475 53.501 52.037 -0.020 0.000 0.627 17 A CB -1.099 17.887 19.000 -0.024 0.000 0.815 17 A HN 0.430 nan 8.150 nan 0.000 0.443 18 G N 0.195 108.986 108.800 -0.015 0.000 2.446 18 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 18 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 18 G C 1.521 176.414 174.900 -0.012 0.000 1.168 18 G CA 1.307 46.395 45.100 -0.019 0.000 0.771 18 G HN 0.561 nan 8.290 nan 0.000 0.551 19 L N 1.368 122.603 121.223 0.020 0.000 1.989 19 L HA 0.081 4.420 4.340 -0.001 0.000 0.211 19 L C 3.069 179.984 176.870 0.074 0.000 1.071 19 L CA 2.495 57.381 54.840 0.077 0.000 0.749 19 L CB -0.759 41.347 42.059 0.079 0.000 0.890 19 L HN 0.232 nan 8.230 nan 0.000 0.431 20 A N -0.543 122.294 122.820 0.029 0.000 1.908 20 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 20 A C 2.341 179.916 177.584 -0.014 0.000 1.181 20 A CA 2.206 54.248 52.037 0.009 0.000 0.627 20 A CB -0.594 18.391 19.000 -0.024 0.000 0.818 20 A HN 0.559 nan 8.150 nan 0.000 0.445 21 K N -0.446 119.933 120.400 -0.035 0.000 2.097 21 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 21 K C 2.164 178.703 176.600 -0.100 0.000 1.050 21 K CA 1.012 57.264 56.287 -0.057 0.000 0.938 21 K CB -0.254 32.214 32.500 -0.053 0.000 0.718 21 K HN 0.443 nan 8.250 nan 0.000 0.442 22 A N 0.704 123.430 122.820 -0.156 0.000 2.014 22 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 22 A C 0.385 177.632 177.584 -0.561 0.000 1.163 22 A CA 0.945 52.766 52.037 -0.361 0.000 0.652 22 A CB -0.080 18.656 19.000 -0.441 0.000 0.808 22 A HN 0.232 nan 8.150 nan 0.000 0.449 23 H N -0.890 118.167 119.070 -0.022 0.000 2.569 23 H HA 0.216 4.772 4.556 -0.000 0.000 0.247 23 H C -2.206 173.109 175.328 -0.021 0.000 1.346 23 H CA -1.752 54.284 56.048 -0.019 0.000 1.502 23 H CB 0.725 30.477 29.762 -0.018 0.000 1.512 23 H HN 0.268 nan 8.280 nan 0.000 0.502 24 P HA -0.118 nan 4.420 nan 0.000 0.231 24 P C 1.338 178.655 177.300 0.028 0.000 1.158 24 P CA 0.763 63.874 63.100 0.019 0.000 0.763 24 P CB 0.208 31.906 31.700 -0.003 0.000 0.805 25 S N -1.644 114.089 115.700 0.055 0.000 2.603 25 S HA 0.089 4.559 4.470 -0.001 0.000 0.220 25 S C 0.748 175.369 174.600 0.035 0.000 0.967 25 S CA -0.182 58.040 58.200 0.037 0.000 0.920 25 S CB -0.801 62.420 63.200 0.035 0.000 0.773 25 S HN 0.044 nan 8.310 nan 0.000 0.529 26 L N 0.781 122.031 121.223 0.045 0.000 2.322 26 L HA 0.601 4.940 4.340 -0.001 0.000 0.269 26 L C -0.459 176.414 176.870 0.005 0.000 1.012 26 L CA -0.794 54.068 54.840 0.036 0.000 0.815 26 L CB 1.931 44.017 42.059 0.046 0.000 1.295 26 L HN -0.086 nan 8.230 nan 0.000 0.438 27 T N 2.352 116.900 114.554 -0.011 0.000 2.812 27 T HA 0.387 4.737 4.350 -0.001 0.000 0.282 27 T C -0.699 173.894 174.700 -0.179 0.000 0.990 27 T CA -0.368 61.651 62.100 -0.135 0.000 0.960 27 T CB 1.621 70.357 68.868 -0.221 0.000 0.948 27 T HN 0.216 nan 8.240 nan 0.000 0.438 28 L N 5.909 127.009 121.223 -0.205 0.000 2.283 28 L HA 0.306 4.646 4.340 -0.001 0.000 0.287 28 L C 0.010 176.673 176.870 -0.347 0.000 1.073 28 L CA -0.104 54.626 54.840 -0.182 0.000 0.822 28 L CB -0.433 41.563 42.059 -0.105 0.000 1.186 28 L HN 0.635 nan 8.230 nan 0.000 0.436 29 H N 4.599 123.467 119.070 -0.337 0.000 2.505 29 H HA 0.431 4.987 4.556 -0.000 0.000 0.351 29 H C -0.670 174.461 175.328 -0.327 0.000 1.151 29 H CA -0.569 55.203 56.048 -0.461 0.000 1.339 29 H CB 1.262 30.382 29.762 -1.069 0.000 1.483 29 H HN 0.542 nan 8.280 nan 0.000 0.558 30 Q N 0.982 120.721 119.800 -0.102 0.000 2.413 30 Q HA 0.152 4.491 4.340 -0.001 0.000 0.276 30 Q C -0.473 175.522 176.000 -0.007 0.000 1.099 30 Q CA -0.779 54.994 55.803 -0.051 0.000 0.814 30 Q CB 2.292 31.004 28.738 -0.044 0.000 1.379 30 Q HN 0.669 nan 8.270 nan 0.000 0.436 31 D N 1.617 122.027 120.400 0.016 0.000 2.927 31 D HA -0.109 4.531 4.640 -0.001 0.000 0.236 31 D C -2.108 174.242 176.300 0.083 0.000 1.163 31 D CA 0.467 54.491 54.000 0.041 0.000 0.801 31 D CB -0.542 40.275 40.800 0.028 0.000 0.975 31 D HN 0.390 nan 8.370 nan 0.000 0.413 32 P HA 0.370 nan 4.420 nan 0.000 0.284 32 P C -0.186 177.189 177.300 0.125 0.000 1.287 32 P CA -0.703 62.470 63.100 0.122 0.000 0.824 32 P CB 0.957 32.742 31.700 0.141 0.000 1.180 33 V N 1.679 121.653 119.914 0.100 0.000 2.488 33 V HA 0.312 4.432 4.120 -0.001 0.000 0.277 33 V C -0.119 176.078 176.094 0.172 0.000 1.046 33 V CA 0.446 62.779 62.300 0.055 0.000 0.986 33 V CB -1.090 30.753 31.823 0.035 0.000 0.989 33 V HN 0.701 nan 8.190 nan 0.000 0.475 34 Y N 2.444 122.796 120.300 0.088 0.000 2.750 34 Y HA 0.822 5.372 4.550 -0.000 0.000 0.335 34 Y C -1.304 174.690 175.900 0.157 0.000 1.252 34 Y CA -1.507 56.639 58.100 0.077 0.000 1.064 34 Y CB 1.513 39.978 38.460 0.008 0.000 1.321 34 Y HN 0.186 nan 8.280 nan 0.000 0.451 35 V N 1.770 121.875 119.914 0.318 0.000 2.656 35 V HA 0.792 4.912 4.120 -0.001 0.000 0.307 35 V C -0.371 175.898 176.094 0.292 0.000 1.051 35 V CA 0.029 62.471 62.300 0.236 0.000 0.893 35 V CB 1.714 33.619 31.823 0.137 0.000 0.999 35 V HN 1.119 nan 8.190 nan 0.000 0.426 36 T N 1.541 116.268 114.554 0.288 0.000 2.887 36 T HA 0.645 4.994 4.350 -0.001 0.000 0.292 36 T C -0.233 174.552 174.700 0.142 0.000 1.087 36 T CA -1.048 61.188 62.100 0.228 0.000 1.009 36 T CB 1.516 70.563 68.868 0.298 0.000 1.203 36 T HN 0.513 nan 8.240 nan 0.000 0.518 37 R N 0.331 120.892 120.500 0.102 0.000 2.640 37 R HA 0.373 4.713 4.340 -0.001 0.000 0.270 37 R C 1.687 178.030 176.300 0.072 0.000 1.024 37 R CA 0.233 56.373 56.100 0.067 0.000 1.085 37 R CB 0.131 30.461 30.300 0.049 0.000 0.963 37 R HN 0.855 nan 8.270 nan 0.000 0.426 38 A N 2.596 125.443 122.820 0.043 0.000 1.972 38 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 38 A C 1.250 178.854 177.584 0.032 0.000 1.169 38 A CA 1.787 53.841 52.037 0.029 0.000 0.635 38 A CB -0.266 18.740 19.000 0.010 0.000 0.810 38 A HN 0.875 nan 8.150 nan 0.000 0.446 39 D N -0.148 120.270 120.400 0.030 0.000 2.339 39 D HA 0.344 4.983 4.640 -0.001 0.000 0.217 39 D C 0.667 176.985 176.300 0.031 0.000 1.050 39 D CA 0.476 54.490 54.000 0.024 0.000 0.856 39 D CB -0.608 40.200 40.800 0.013 0.000 0.922 39 D HN 0.359 nan 8.370 nan 0.000 0.518 40 A N 2.061 124.910 122.820 0.048 0.000 2.445 40 A HA 0.393 4.713 4.320 -0.001 0.000 0.242 40 A C -2.020 175.593 177.584 0.049 0.000 1.075 40 A CA -0.949 51.117 52.037 0.048 0.000 0.777 40 A CB -0.181 18.860 19.000 0.069 0.000 1.013 40 A HN 0.084 nan 8.150 nan 0.000 0.493 41 P HA 0.189 nan 4.420 nan 0.000 0.271 41 P C -0.685 176.618 177.300 0.005 0.000 1.220 41 P CA -0.019 63.085 63.100 0.006 0.000 0.768 41 P CB 0.744 32.438 31.700 -0.009 0.000 0.848 42 V N 3.885 123.800 119.914 0.002 0.000 2.372 42 V HA 0.258 4.378 4.120 -0.001 0.000 0.261 42 V C 1.060 177.150 176.094 -0.006 0.000 1.055 42 V CA -0.518 61.782 62.300 0.001 0.000 0.930 42 V CB 0.167 31.992 31.823 0.003 0.000 1.031 42 V HN 0.715 nan 8.190 nan 0.000 0.479 43 A N 4.328 127.144 122.820 -0.006 0.000 2.511 43 A HA 0.533 4.852 4.320 -0.001 0.000 0.242 43 A C 1.491 179.070 177.584 -0.009 0.000 1.069 43 A CA 0.659 52.690 52.037 -0.009 0.000 0.763 43 A CB -0.113 18.883 19.000 -0.007 0.000 1.001 43 A HN 2.016 nan 8.150 nan 0.000 0.498 44 G N 1.259 110.052 108.800 -0.012 0.000 2.176 44 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.232 44 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.232 44 G C 0.038 174.932 174.900 -0.009 0.000 0.986 44 G CA 0.523 45.617 45.100 -0.009 0.000 0.643 44 G HN 0.887 nan 8.290 nan 0.000 0.522 45 K N 0.136 120.529 120.400 -0.012 0.000 2.464 45 K HA 0.591 4.910 4.320 -0.001 0.000 0.253 45 K C 0.058 176.648 176.600 -0.016 0.000 0.933 45 K CA -1.027 55.253 56.287 -0.011 0.000 0.801 45 K CB 3.140 35.636 32.500 -0.007 0.000 1.271 45 K HN 0.049 nan 8.250 nan 0.000 0.430 46 V N 2.270 122.174 119.914 -0.016 0.000 2.644 46 V HA -0.045 4.074 4.120 -0.001 0.000 0.305 46 V C 0.408 176.492 176.094 -0.017 0.000 1.053 46 V CA 0.270 62.557 62.300 -0.020 0.000 1.186 46 V CB 0.438 32.253 31.823 -0.014 0.000 0.895 46 V HN 0.883 nan 8.190 nan 0.000 0.490 47 A N 6.472 129.278 122.820 -0.024 0.000 2.310 47 A HA 0.739 5.059 4.320 -0.001 0.000 0.299 47 A C -0.741 176.837 177.584 -0.011 0.000 1.147 47 A CA -0.470 51.556 52.037 -0.019 0.000 0.818 47 A CB 0.525 19.507 19.000 -0.031 0.000 1.096 47 A HN 0.676 nan 8.150 nan 0.000 0.495 48 L N 1.940 123.163 121.223 0.000 0.000 2.322 48 L HA 0.670 5.009 4.340 -0.001 0.000 0.281 48 L C -0.433 176.448 176.870 0.019 0.000 1.014 48 L CA -0.011 54.835 54.840 0.010 0.000 0.815 48 L CB 1.591 43.657 42.059 0.012 0.000 1.247 48 L HN 0.735 nan 8.230 nan 0.000 0.421 49 L N 2.037 123.275 121.223 0.026 0.000 2.422 49 L HA 0.810 5.149 4.340 -0.001 0.000 0.264 49 L C -0.602 176.293 176.870 0.041 0.000 0.984 49 L CA 0.122 54.989 54.840 0.044 0.000 0.819 49 L CB 2.165 44.253 42.059 0.048 0.000 1.330 49 L HN 0.680 nan 8.230 nan 0.000 0.410 50 S N 1.502 117.211 115.700 0.015 0.000 2.819 50 S HA 1.024 5.494 4.470 -0.001 0.000 0.299 50 S C -0.754 173.795 174.600 -0.086 0.000 1.192 50 S CA 0.052 58.167 58.200 -0.142 0.000 0.847 50 S CB 1.947 64.933 63.200 -0.357 0.000 1.224 50 S HN 1.147 nan 8.310 nan 0.000 0.537 51 G N -1.066 107.527 108.800 -0.345 0.000 2.313 51 G HA2 0.566 4.526 3.960 -0.001 0.000 0.296 51 G HA3 0.566 4.526 3.960 -0.001 0.000 0.296 51 G C -0.366 174.613 174.900 0.132 0.000 1.356 51 G CA 0.290 45.374 45.100 -0.027 0.000 0.833 51 G HN 1.666 nan 8.290 nan 0.000 0.552 52 G N -1.870 107.102 108.800 0.288 0.000 2.336 52 G HA2 0.673 4.633 3.960 -0.001 0.000 0.286 52 G HA3 0.673 4.633 3.960 -0.001 0.000 0.286 52 G C 0.301 175.326 174.900 0.208 0.000 1.269 52 G CA 0.443 45.719 45.100 0.293 0.000 0.873 52 G HN 1.923 nan 8.290 nan 0.000 0.494 53 G N -0.168 108.713 108.800 0.135 0.000 2.630 53 G HA2 0.455 4.414 3.960 -0.001 0.000 0.236 53 G HA3 0.455 4.414 3.960 -0.001 0.000 0.236 53 G C 0.526 175.527 174.900 0.167 0.000 1.248 53 G CA 0.961 46.117 45.100 0.093 0.000 0.844 53 G HN 0.980 nan 8.290 nan 0.000 0.588 54 S N -0.880 114.884 115.700 0.106 0.000 2.624 54 S HA 0.543 5.013 4.470 -0.001 0.000 0.263 54 S C 1.356 176.038 174.600 0.137 0.000 1.287 54 S CA 0.735 58.993 58.200 0.097 0.000 0.990 54 S CB 1.217 64.431 63.200 0.023 0.000 0.950 54 S HN 1.962 nan 8.310 nan 0.000 0.561 55 G N 1.085 109.960 108.800 0.125 0.000 2.176 55 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.232 55 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.232 55 G C 0.038 175.133 174.900 0.326 0.000 0.986 55 G CA 0.181 45.405 45.100 0.206 0.000 0.643 55 G HN 0.701 nan 8.290 nan 0.000 0.522 56 N N 0.298 119.133 118.700 0.225 0.000 2.200 56 N HA 0.339 5.078 4.740 -0.001 0.000 0.224 56 N C -0.026 175.531 175.510 0.078 0.000 1.179 56 N CA -0.342 52.789 53.050 0.134 0.000 0.877 56 N CB 0.509 39.053 38.487 0.095 0.000 1.072 56 N HN 0.421 nan 8.380 nan 0.000 0.519 57 E N 1.743 121.984 120.200 0.067 0.000 2.568 57 E HA -0.067 4.283 4.350 -0.001 0.000 0.262 57 E C -1.494 175.102 176.600 -0.008 0.000 0.961 57 E CA -0.610 55.801 56.400 0.017 0.000 0.945 57 E CB 0.494 30.199 29.700 0.008 0.000 0.924 57 E HN 0.200 nan 8.360 nan 0.000 0.467 58 P HA -0.061 nan 4.420 nan 0.000 0.249 58 P C -0.010 177.187 177.300 -0.172 0.000 1.229 58 P CA 0.384 63.373 63.100 -0.185 0.000 0.788 58 P CB 0.330 31.801 31.700 -0.380 0.000 1.072 59 M N 1.033 120.666 119.600 0.056 0.000 2.227 59 M HA 0.042 4.522 4.480 -0.001 0.000 0.349 59 M C 0.721 177.020 176.300 -0.002 0.000 1.443 59 M CA 0.373 55.713 55.300 0.066 0.000 1.110 59 M CB 0.242 32.795 32.600 -0.077 0.000 1.773 59 M HN -0.009 nan 8.290 nan 0.000 0.463 60 H N 2.701 121.886 119.070 0.191 0.000 2.885 60 H HA 0.082 4.638 4.556 -0.001 0.000 0.260 60 H C 1.701 177.126 175.328 0.161 0.000 0.985 60 H CA 0.333 56.542 56.048 0.269 0.000 1.210 60 H CB 0.388 30.285 29.762 0.226 0.000 1.466 60 H HN 0.811 nan 8.280 nan 0.000 0.493 61 C N 0.974 120.375 119.300 0.168 0.000 2.410 61 C HA -0.077 4.383 4.460 -0.001 0.000 0.281 61 C C 2.801 177.749 174.990 -0.070 0.000 1.318 61 C CA 1.391 60.451 59.018 0.070 0.000 1.776 61 C CB -1.302 26.473 27.740 0.059 0.000 1.942 61 C HN 0.657 nan 8.230 nan 0.000 0.508 62 G N -1.922 106.731 108.800 -0.245 0.000 2.744 62 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.211 62 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.211 62 G C 0.847 175.432 174.900 -0.524 0.000 1.143 62 G CA 0.295 45.118 45.100 -0.462 0.000 0.788 62 G HN 0.684 nan 8.290 nan 0.000 0.534 63 Y N -0.055 120.250 120.300 0.009 0.000 2.607 63 Y HA 0.444 4.993 4.550 -0.000 0.000 0.266 63 Y C 0.632 176.528 175.900 -0.007 0.000 1.178 63 Y CA -0.866 57.233 58.100 -0.001 0.000 1.226 63 Y CB 0.388 38.872 38.460 0.041 0.000 1.144 63 Y HN -0.018 nan 8.280 nan 0.000 0.528 64 I N 1.404 122.016 120.570 0.071 0.000 2.322 64 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 64 I C 0.713 176.835 176.117 0.010 0.000 1.060 64 I CA 0.343 61.674 61.300 0.053 0.000 1.309 64 I CB 0.359 38.390 38.000 0.051 0.000 1.415 64 I HN 0.310 nan 8.210 nan 0.000 0.492 65 G N 4.755 113.566 108.800 0.017 0.000 2.315 65 G HA2 0.075 4.035 3.960 -0.001 0.000 0.294 65 G HA3 0.075 4.035 3.960 -0.001 0.000 0.294 65 G C -1.530 173.373 174.900 0.004 0.000 1.300 65 G CA -0.837 44.268 45.100 0.009 0.000 0.843 65 G HN 0.466 nan 8.290 nan 0.000 0.527 66 Q N -0.150 119.664 119.800 0.022 0.000 2.286 66 Q HA 0.383 4.722 4.340 -0.001 0.000 0.290 66 Q C 1.388 177.362 176.000 -0.042 0.000 1.049 66 Q CA 1.890 57.703 55.803 0.018 0.000 0.923 66 Q CB 0.137 28.919 28.738 0.074 0.000 1.183 66 Q HN 2.321 nan 8.270 nan 0.000 0.383 67 G N 2.749 111.513 108.800 -0.060 0.000 2.176 67 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.253 67 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.253 67 G C -0.086 174.737 174.900 -0.129 0.000 0.979 67 G CA 0.500 45.529 45.100 -0.118 0.000 0.641 67 G HN 0.634 nan 8.290 nan 0.000 0.530 68 M N -1.393 118.159 119.600 -0.080 0.000 2.171 68 M HA 0.615 5.095 4.480 -0.001 0.000 0.428 68 M C -0.419 175.880 176.300 -0.001 0.000 2.095 68 M CA -0.545 54.724 55.300 -0.052 0.000 1.282 68 M CB 0.406 32.974 32.600 -0.053 0.000 3.146 68 M HN -0.008 nan 8.290 nan 0.000 0.859 69 L N 1.196 122.445 121.223 0.042 0.000 2.397 69 L HA 0.223 4.563 4.340 -0.001 0.000 0.271 69 L C 0.882 177.780 176.870 0.047 0.000 1.148 69 L CA -0.322 54.553 54.840 0.059 0.000 0.825 69 L CB 1.216 43.343 42.059 0.113 0.000 1.117 69 L HN 0.686 nan 8.230 nan 0.000 0.456 70 S N 0.933 116.656 115.700 0.038 0.000 2.414 70 S HA 0.148 4.617 4.470 -0.001 0.000 0.227 70 S C 0.615 175.252 174.600 0.061 0.000 1.022 70 S CA 0.606 58.829 58.200 0.038 0.000 0.958 70 S CB 0.260 63.471 63.200 0.018 0.000 0.797 70 S HN 0.893 nan 8.310 nan 0.000 0.493 71 G N -0.430 108.411 108.800 0.069 0.000 2.559 71 G HA2 0.675 4.634 3.960 -0.001 0.000 0.291 71 G HA3 0.675 4.634 3.960 -0.001 0.000 0.291 71 G C -2.077 172.885 174.900 0.103 0.000 1.424 71 G CA -0.115 45.045 45.100 0.100 0.000 0.786 71 G HN 0.456 nan 8.290 nan 0.000 0.485 72 A N -1.357 121.544 122.820 0.135 0.000 2.594 72 A HA 0.665 4.985 4.320 -0.001 0.000 0.295 72 A C -1.060 176.614 177.584 0.149 0.000 1.071 72 A CA -0.453 51.664 52.037 0.133 0.000 0.685 72 A CB 1.167 20.274 19.000 0.180 0.000 1.285 72 A HN 1.577 nan 8.150 nan 0.000 0.405 73 C N 3.119 122.494 119.300 0.125 0.000 2.386 73 C HA 0.603 5.063 4.460 -0.001 0.000 0.318 73 C C -2.559 172.504 174.990 0.123 0.000 1.128 73 C CA -1.266 57.821 59.018 0.115 0.000 1.438 73 C CB 0.611 28.360 27.740 0.015 0.000 1.987 73 C HN 0.650 nan 8.230 nan 0.000 0.426 74 P HA 0.232 nan 4.420 nan 0.000 0.271 74 P C 0.363 177.711 177.300 0.080 0.000 1.220 74 P CA 0.934 64.106 63.100 0.120 0.000 0.768 74 P CB 1.066 32.828 31.700 0.103 0.000 0.848 75 G N 2.947 111.790 108.800 0.070 0.000 2.509 75 G HA2 0.216 4.176 3.960 -0.001 0.000 0.269 75 G HA3 0.216 4.176 3.960 -0.001 0.000 0.269 75 G C -0.035 174.872 174.900 0.011 0.000 1.416 75 G CA -0.431 44.687 45.100 0.029 0.000 1.052 75 G HN 0.410 nan 8.290 nan 0.000 0.542 76 E N -0.604 119.586 120.200 -0.017 0.000 2.405 76 E HA 0.118 4.468 4.350 -0.001 0.000 0.253 76 E C 0.602 177.162 176.600 -0.067 0.000 1.257 76 E CA -0.506 55.869 56.400 -0.041 0.000 0.960 76 E CB 0.695 30.365 29.700 -0.051 0.000 1.077 76 E HN 0.149 nan 8.360 nan 0.000 0.512 77 I N 1.955 122.448 120.570 -0.127 0.000 2.845 77 I HA -0.203 3.967 4.170 -0.001 0.000 0.290 77 I C 0.395 176.377 176.117 -0.226 0.000 1.202 77 I CA 0.575 61.722 61.300 -0.255 0.000 1.406 77 I CB -1.112 36.644 38.000 -0.406 0.000 1.383 77 I HN 0.476 nan 8.210 nan 0.000 0.549 78 F N 3.012 122.861 119.950 -0.169 0.000 3.105 78 F HA -0.247 4.280 4.527 -0.001 0.000 0.280 78 F C 0.700 176.171 175.800 -0.548 0.000 0.894 78 F CA 0.536 58.277 58.000 -0.431 0.000 0.992 78 F CB -2.788 35.973 39.000 -0.398 0.000 1.047 78 F HN 0.455 nan 8.300 nan 0.000 0.607 79 T N -0.600 113.858 114.554 -0.160 0.000 2.879 79 T HA 0.409 4.759 4.350 -0.001 0.000 0.290 79 T C 0.045 174.693 174.700 -0.087 0.000 0.993 79 T CA -0.379 61.626 62.100 -0.160 0.000 0.975 79 T CB 2.288 71.096 68.868 -0.101 0.000 0.981 79 T HN 0.238 nan 8.240 nan 0.000 0.439 80 S N 4.545 120.202 115.700 -0.072 0.000 2.561 80 S HA 0.087 4.557 4.470 -0.001 0.000 0.294 80 S C -1.991 172.614 174.600 0.008 0.000 1.294 80 S CA -0.764 57.447 58.200 0.019 0.000 1.055 80 S CB 0.056 63.288 63.200 0.053 0.000 0.819 80 S HN 0.412 nan 8.310 nan 0.000 0.503 81 P HA 0.134 nan 4.420 nan 0.000 0.270 81 P C -0.180 177.077 177.300 -0.071 0.000 1.223 81 P CA -0.325 62.759 63.100 -0.026 0.000 0.785 81 P CB 0.000 31.671 31.700 -0.049 0.000 0.923 82 T N -1.565 112.952 114.554 -0.062 0.000 2.868 82 T HA 0.237 4.586 4.350 -0.001 0.000 0.292 82 T C -1.603 173.031 174.700 -0.111 0.000 1.028 82 T CA -1.647 60.412 62.100 -0.069 0.000 1.059 82 T CB 0.037 68.880 68.868 -0.041 0.000 0.991 82 T HN 0.283 nan 8.240 nan 0.000 0.531 83 P HA -0.052 nan 4.420 nan 0.000 0.226 83 P C 1.086 178.334 177.300 -0.088 0.000 1.153 83 P CA 0.795 63.816 63.100 -0.132 0.000 0.777 83 P CB 0.017 31.655 31.700 -0.103 0.000 0.794 84 D N 0.997 121.357 120.400 -0.066 0.000 2.178 84 D HA -0.181 4.459 4.640 -0.001 0.000 0.202 84 D C 1.546 177.848 176.300 0.003 0.000 0.974 84 D CA 1.204 55.192 54.000 -0.021 0.000 0.841 84 D CB -0.609 40.181 40.800 -0.017 0.000 0.953 84 D HN 0.176 nan 8.370 nan 0.000 0.478 85 K N 0.220 120.602 120.400 -0.031 0.000 2.057 85 K HA 0.002 4.322 4.320 -0.001 0.000 0.206 85 K C 2.480 178.958 176.600 -0.203 0.000 1.050 85 K CA 1.059 57.322 56.287 -0.040 0.000 0.935 85 K CB -0.036 32.468 32.500 0.007 0.000 0.715 85 K HN 0.219 nan 8.250 nan 0.000 0.439 86 I N 0.081 120.516 120.570 -0.224 0.000 2.202 86 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 86 I C 2.228 178.217 176.117 -0.213 0.000 1.091 86 I CA 1.032 62.154 61.300 -0.296 0.000 1.368 86 I CB -0.345 37.351 38.000 -0.506 0.000 1.058 86 I HN 0.022 nan 8.210 nan 0.000 0.410 87 F N 2.226 122.021 119.950 -0.258 0.000 2.065 87 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 87 F C 2.611 178.260 175.800 -0.251 0.000 1.112 87 F CA 1.872 59.746 58.000 -0.209 0.000 1.212 87 F CB -0.153 38.754 39.000 -0.154 0.000 0.975 87 F HN -0.011 nan 8.300 nan 0.000 0.476 88 E N -0.456 119.664 120.200 -0.133 0.000 2.106 88 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 88 E C 2.478 178.644 176.600 -0.724 0.000 0.984 88 E CA 1.193 57.407 56.400 -0.309 0.000 0.806 88 E CB -1.329 28.317 29.700 -0.089 0.000 0.750 88 E HN 0.538 nan 8.360 nan 0.000 0.458 89 C N 0.810 119.476 119.300 -1.057 0.000 2.432 89 C HA -0.034 4.425 4.460 -0.001 0.000 0.277 89 C C 2.876 177.575 174.990 -0.485 0.000 1.249 89 C CA 1.212 59.597 59.018 -1.055 0.000 1.725 89 C CB -0.998 26.284 27.740 -0.763 0.000 2.028 89 C HN 0.484 nan 8.230 nan 0.000 0.477 90 A N 0.217 122.804 122.820 -0.388 0.000 1.908 90 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 90 A C 2.253 179.653 177.584 -0.306 0.000 1.181 90 A CA 2.108 53.974 52.037 -0.286 0.000 0.627 90 A CB -0.578 18.262 19.000 -0.267 0.000 0.818 90 A HN 0.606 nan 8.150 nan 0.000 0.445 91 M N -1.267 118.085 119.600 -0.413 0.000 2.117 91 M HA -0.173 4.307 4.480 -0.001 0.000 0.262 91 M C 2.356 178.523 176.300 -0.221 0.000 1.065 91 M CA 2.027 57.116 55.300 -0.352 0.000 1.114 91 M CB -1.151 31.202 32.600 -0.412 0.000 1.361 91 M HN 0.609 nan 8.290 nan 0.000 0.408 92 Q N 0.821 120.485 119.800 -0.226 0.000 2.096 92 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 92 Q C 1.797 177.751 176.000 -0.077 0.000 0.982 92 Q CA 2.147 57.877 55.803 -0.121 0.000 0.850 92 Q CB -0.246 28.424 28.738 -0.113 0.000 0.901 92 Q HN 0.507 nan 8.270 nan 0.000 0.422 93 V N -2.141 117.712 119.914 -0.101 0.000 3.506 93 V HA 0.116 4.235 4.120 -0.001 0.000 0.263 93 V C 0.509 176.567 176.094 -0.060 0.000 1.203 93 V CA 0.391 62.658 62.300 -0.054 0.000 1.133 93 V CB -0.406 31.392 31.823 -0.041 0.000 0.802 93 V HN 0.149 nan 8.190 nan 0.000 0.459 94 D N 2.266 122.612 120.400 -0.090 0.000 2.487 94 D HA 0.285 4.925 4.640 -0.001 0.000 0.243 94 D C 1.044 177.309 176.300 -0.059 0.000 1.154 94 D CA 1.116 55.066 54.000 -0.084 0.000 0.876 94 D CB 1.210 41.943 40.800 -0.113 0.000 1.161 94 D HN 0.362 nan 8.370 nan 0.000 0.478 95 G N 1.937 110.708 108.800 -0.048 0.000 3.774 95 G HA2 0.435 4.395 3.960 -0.001 0.000 0.287 95 G HA3 0.435 4.395 3.960 -0.001 0.000 0.287 95 G C 0.955 175.833 174.900 -0.036 0.000 1.030 95 G CA 0.120 45.200 45.100 -0.034 0.000 0.824 95 G HN 0.880 nan 8.290 nan 0.000 0.518 96 G N 0.301 109.072 108.800 -0.047 0.000 2.176 96 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.232 96 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.232 96 G C 0.704 175.573 174.900 -0.050 0.000 0.986 96 G CA 0.356 45.428 45.100 -0.046 0.000 0.643 96 G HN 0.367 nan 8.290 nan 0.000 0.522 97 E N 0.297 120.464 120.200 -0.055 0.000 2.562 97 E HA 0.450 4.799 4.350 -0.001 0.000 0.214 97 E C 1.224 177.772 176.600 -0.087 0.000 0.979 97 E CA 0.815 57.180 56.400 -0.058 0.000 1.002 97 E CB 0.901 30.578 29.700 -0.038 0.000 1.048 97 E HN 1.790 nan 8.360 nan 0.000 0.488 98 G N 0.310 109.051 108.800 -0.098 0.000 2.603 98 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.686 98 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.686 98 G C -0.890 173.960 174.900 -0.084 0.000 1.286 98 G CA -0.546 44.482 45.100 -0.120 0.000 0.871 98 G HN 0.020 nan 8.290 nan 0.000 0.568 99 V N 0.381 120.249 119.914 -0.076 0.000 2.638 99 V HA 0.706 4.826 4.120 -0.001 0.000 0.306 99 V C -0.248 175.839 176.094 -0.011 0.000 1.052 99 V CA -0.755 61.517 62.300 -0.047 0.000 0.885 99 V CB 1.634 33.417 31.823 -0.067 0.000 0.999 99 V HN 1.173 nan 8.190 nan 0.000 0.424 100 L N 5.881 127.108 121.223 0.007 0.000 2.287 100 L HA 0.604 4.943 4.340 -0.001 0.000 0.287 100 L C -0.708 176.187 176.870 0.042 0.000 1.022 100 L CA 0.029 54.890 54.840 0.035 0.000 0.814 100 L CB 1.145 43.221 42.059 0.028 0.000 1.217 100 L HN 0.549 nan 8.230 nan 0.000 0.420 101 L N 6.641 127.906 121.223 0.069 0.000 2.264 101 L HA 0.446 4.786 4.340 -0.001 0.000 0.289 101 L C -0.396 176.452 176.870 -0.037 0.000 1.044 101 L CA -0.401 54.479 54.840 0.067 0.000 0.807 101 L CB 1.250 43.425 42.059 0.193 0.000 1.192 101 L HN 0.571 nan 8.230 nan 0.000 0.425 102 I N 4.936 125.434 120.570 -0.120 0.000 2.315 102 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 102 I C -0.275 175.610 176.117 -0.387 0.000 1.006 102 I CA -0.124 61.078 61.300 -0.162 0.000 1.265 102 I CB 1.281 39.234 38.000 -0.078 0.000 1.387 102 I HN 0.435 nan 8.210 nan 0.000 0.475 103 I N 6.625 126.994 120.570 -0.335 0.000 2.447 103 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 103 I C -0.253 175.759 176.117 -0.175 0.000 1.023 103 I CA -0.852 60.170 61.300 -0.463 0.000 1.083 103 I CB 1.428 39.142 38.000 -0.476 0.000 1.245 103 I HN 0.415 nan 8.210 nan 0.000 0.434 104 K N 3.319 123.683 120.400 -0.059 0.000 2.326 104 K HA 0.102 4.421 4.320 -0.001 0.000 0.275 104 K C 0.206 176.763 176.600 -0.071 0.000 1.018 104 K CA -0.448 55.861 56.287 0.036 0.000 0.962 104 K CB 0.454 33.143 32.500 0.314 0.000 0.953 104 K HN 0.373 nan 8.250 nan 0.000 0.475 105 N N 3.159 121.698 118.700 -0.269 0.000 2.744 105 N HA -0.002 4.738 4.740 -0.001 0.000 0.290 105 N C -1.645 173.473 175.510 -0.653 0.000 1.206 105 N CA 0.371 53.223 53.050 -0.330 0.000 1.119 105 N CB -0.383 37.941 38.487 -0.270 0.000 1.449 105 N HN 0.315 nan 8.380 nan 0.000 0.514 106 Y N -1.206 119.133 120.300 0.065 0.000 2.485 106 Y HA 0.208 4.758 4.550 -0.001 0.000 0.345 106 Y C 2.004 177.946 175.900 0.070 0.000 0.998 106 Y CA -0.933 57.222 58.100 0.090 0.000 1.059 106 Y CB 1.338 39.859 38.460 0.102 0.000 1.234 106 Y HN 0.230 nan 8.280 nan 0.000 0.461 107 T N -2.380 112.305 114.554 0.218 0.000 2.746 107 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 107 T C 2.014 176.785 174.700 0.119 0.000 1.039 107 T CA 1.390 63.568 62.100 0.130 0.000 1.142 107 T CB -0.745 68.201 68.868 0.129 0.000 0.866 107 T HN 0.887 nan 8.240 nan 0.000 0.444 108 G N 1.593 110.475 108.800 0.138 0.000 2.402 108 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 108 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 108 G C 1.198 176.176 174.900 0.130 0.000 1.162 108 G CA 1.000 46.156 45.100 0.094 0.000 0.777 108 G HN 0.511 nan 8.290 nan 0.000 0.539 109 D N 0.615 121.136 120.400 0.202 0.000 2.097 109 D HA -0.068 4.572 4.640 -0.001 0.000 0.197 109 D C 2.563 179.043 176.300 0.300 0.000 0.984 109 D CA 0.317 54.504 54.000 0.312 0.000 0.826 109 D CB -0.096 40.898 40.800 0.323 0.000 0.973 109 D HN 0.160 nan 8.370 nan 0.000 0.460 110 I N 0.420 121.085 120.570 0.158 0.000 2.091 110 I HA -0.232 3.938 4.170 -0.001 0.000 0.239 110 I C 2.373 178.526 176.117 0.059 0.000 1.061 110 I CA 0.909 62.252 61.300 0.072 0.000 1.317 110 I CB -0.931 37.065 38.000 -0.006 0.000 1.031 110 I HN 0.086 nan 8.210 nan 0.000 0.401 111 L N 1.228 122.478 121.223 0.045 0.000 1.971 111 L HA -0.260 4.079 4.340 -0.001 0.000 0.215 111 L C 2.284 179.177 176.870 0.039 0.000 1.072 111 L CA 2.009 56.859 54.840 0.017 0.000 0.758 111 L CB -0.932 41.139 42.059 0.021 0.000 0.889 111 L HN 0.288 nan 8.230 nan 0.000 0.433 112 N N -1.144 117.593 118.700 0.062 0.000 2.084 112 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 112 N C 1.826 177.328 175.510 -0.015 0.000 1.030 112 N CA 1.505 54.558 53.050 0.004 0.000 0.849 112 N CB -0.611 37.849 38.487 -0.044 0.000 1.012 112 N HN 0.262 nan 8.380 nan 0.000 0.423 113 F N 1.698 121.665 119.950 0.028 0.000 2.234 113 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 113 F C 2.280 178.140 175.800 0.101 0.000 1.087 113 F CA 0.866 58.897 58.000 0.052 0.000 1.340 113 F CB -0.168 38.867 39.000 0.058 0.000 1.031 113 F HN 0.093 nan 8.300 nan 0.000 0.500 114 E N -0.409 119.937 120.200 0.244 0.000 2.058 114 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 114 E C 2.155 178.914 176.600 0.265 0.000 0.997 114 E CA 1.934 58.494 56.400 0.266 0.000 0.801 114 E CB -0.348 29.276 29.700 -0.127 0.000 0.746 114 E HN 0.307 nan 8.360 nan 0.000 0.450 115 T N 0.990 115.612 114.554 0.114 0.000 2.652 115 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 115 T C 1.991 176.705 174.700 0.025 0.000 1.039 115 T CA 1.465 63.598 62.100 0.055 0.000 1.153 115 T CB -0.370 68.498 68.868 -0.000 0.000 0.863 115 T HN 0.279 nan 8.240 nan 0.000 0.428 116 A N 1.383 124.211 122.820 0.013 0.000 1.865 116 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 116 A C 2.584 180.193 177.584 0.040 0.000 1.191 116 A CA 2.402 54.464 52.037 0.041 0.000 0.623 116 A CB -1.483 17.500 19.000 -0.028 0.000 0.826 116 A HN 0.494 nan 8.150 nan 0.000 0.444 117 T N -0.515 114.029 114.554 -0.016 0.000 2.635 117 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 117 T C 1.852 176.200 174.700 -0.586 0.000 1.040 117 T CA 1.730 63.692 62.100 -0.231 0.000 1.156 117 T CB -0.351 68.417 68.868 -0.167 0.000 0.863 117 T HN 0.656 nan 8.240 nan 0.000 0.430 118 E N 0.190 120.019 120.200 -0.617 0.000 2.070 118 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 118 E C 2.185 178.650 176.600 -0.224 0.000 1.004 118 E CA 0.920 56.897 56.400 -0.706 0.000 0.805 118 E CB -0.191 29.371 29.700 -0.230 0.000 0.744 118 E HN 0.307 nan 8.360 nan 0.000 0.451 119 L N 0.627 121.811 121.223 -0.065 0.000 2.072 119 L HA -0.144 4.196 4.340 -0.001 0.000 0.205 119 L C 2.342 179.355 176.870 0.237 0.000 1.079 119 L CA 0.975 55.852 54.840 0.062 0.000 0.752 119 L CB -0.314 41.725 42.059 -0.033 0.000 0.906 119 L HN 0.302 nan 8.230 nan 0.000 0.436 120 L N -0.769 120.589 121.223 0.224 0.000 2.012 120 L HA -0.315 4.024 4.340 -0.001 0.000 0.210 120 L C 2.577 179.461 176.870 0.023 0.000 1.073 120 L CA 1.720 56.600 54.840 0.068 0.000 0.748 120 L CB -0.786 41.212 42.059 -0.103 0.000 0.891 120 L HN 0.397 nan 8.230 nan 0.000 0.431 121 H N 0.184 119.201 119.070 -0.090 0.000 2.319 121 H HA -0.215 4.341 4.556 -0.001 0.000 0.299 121 H C 1.766 177.145 175.328 0.084 0.000 1.092 121 H CA 2.128 58.197 56.048 0.034 0.000 1.302 121 H CB -0.012 29.831 29.762 0.135 0.000 1.373 121 H HN 0.248 nan 8.280 nan 0.000 0.497 122 D N -0.478 119.996 120.400 0.123 0.000 2.310 122 D HA -0.066 4.574 4.640 -0.001 0.000 0.212 122 D C 1.374 177.694 176.300 0.034 0.000 0.965 122 D CA 1.008 55.054 54.000 0.077 0.000 0.879 122 D CB -0.071 40.805 40.800 0.127 0.000 0.921 122 D HN 0.372 nan 8.370 nan 0.000 0.510 123 S N -0.913 114.820 115.700 0.055 0.000 2.605 123 S HA 0.311 4.780 4.470 -0.001 0.000 0.217 123 S C 1.548 176.134 174.600 -0.022 0.000 0.958 123 S CA 0.348 58.583 58.200 0.058 0.000 0.919 123 S CB 0.880 64.182 63.200 0.169 0.000 0.780 123 S HN 0.395 nan 8.310 nan 0.000 0.507 124 G N 1.095 109.849 108.800 -0.077 0.000 2.141 124 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 124 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 124 G C 0.035 174.875 174.900 -0.101 0.000 0.982 124 G CA -0.030 45.011 45.100 -0.098 0.000 0.662 124 G HN 0.426 nan 8.290 nan 0.000 0.527 125 V N 1.137 120.988 119.914 -0.105 0.000 2.406 125 V HA 0.378 4.498 4.120 -0.001 0.000 0.272 125 V C 0.943 176.989 176.094 -0.080 0.000 1.043 125 V CA -0.577 61.657 62.300 -0.111 0.000 0.915 125 V CB 1.594 33.325 31.823 -0.155 0.000 0.988 125 V HN 0.377 nan 8.190 nan 0.000 0.466 126 K N 4.636 124.968 120.400 -0.114 0.000 2.412 126 K HA 0.432 4.751 4.320 -0.001 0.000 0.284 126 K C -0.667 175.841 176.600 -0.154 0.000 1.046 126 K CA -0.110 56.065 56.287 -0.188 0.000 0.999 126 K CB 0.481 32.780 32.500 -0.334 0.000 0.941 126 K HN 0.673 nan 8.250 nan 0.000 0.474 127 V N -0.047 119.845 119.914 -0.037 0.000 3.087 127 V HA 0.698 4.817 4.120 -0.001 0.000 0.306 127 V C -0.590 175.653 176.094 0.249 0.000 1.187 127 V CA -0.858 61.468 62.300 0.043 0.000 0.999 127 V CB 1.723 33.541 31.823 -0.009 0.000 1.049 127 V HN 0.803 nan 8.190 nan 0.000 0.431 128 T N 1.010 115.696 114.554 0.218 0.000 2.665 128 T HA 0.837 5.186 4.350 -0.001 0.000 0.303 128 T C -0.902 173.943 174.700 0.242 0.000 1.334 128 T CA 0.388 62.689 62.100 0.335 0.000 1.011 128 T CB 2.024 71.130 68.868 0.397 0.000 1.573 128 T HN 1.798 nan 8.240 nan 0.000 0.492 129 T N -0.690 114.038 114.554 0.290 0.000 2.909 129 T HA 0.764 5.114 4.350 -0.001 0.000 0.299 129 T C -1.358 173.451 174.700 0.182 0.000 1.073 129 T CA -0.653 61.595 62.100 0.247 0.000 0.999 129 T CB 1.462 70.558 68.868 0.380 0.000 1.098 129 T HN 0.458 nan 8.240 nan 0.000 0.477 130 V N 2.508 122.477 119.914 0.092 0.000 2.444 130 V HA 0.513 4.632 4.120 -0.001 0.000 0.294 130 V C -0.190 175.914 176.094 0.017 0.000 1.022 130 V CA -0.810 61.521 62.300 0.052 0.000 0.850 130 V CB 1.793 33.626 31.823 0.017 0.000 0.992 130 V HN 0.945 nan 8.190 nan 0.000 0.426 131 V N 5.770 125.704 119.914 0.033 0.000 2.509 131 V HA 0.462 4.582 4.120 -0.001 0.000 0.284 131 V C -0.098 175.983 176.094 -0.021 0.000 1.047 131 V CA -0.542 61.756 62.300 -0.003 0.000 0.952 131 V CB 1.580 33.415 31.823 0.019 0.000 0.988 131 V HN 0.562 nan 8.190 nan 0.000 0.469 132 I N 5.090 125.633 120.570 -0.046 0.000 2.330 132 I HA 0.409 4.579 4.170 -0.001 0.000 0.289 132 I C -0.306 175.763 176.117 -0.080 0.000 1.001 132 I CA -0.528 60.743 61.300 -0.048 0.000 1.193 132 I CB 1.381 39.362 38.000 -0.032 0.000 1.345 132 I HN 0.816 nan 8.210 nan 0.000 0.461 133 D N 4.648 125.003 120.400 -0.075 0.000 2.656 133 D HA 0.089 4.729 4.640 -0.001 0.000 0.303 133 D C 0.336 176.558 176.300 -0.130 0.000 1.199 133 D CA -0.448 53.487 54.000 -0.108 0.000 0.797 133 D CB 0.377 41.140 40.800 -0.061 0.000 1.170 133 D HN 0.458 nan 8.370 nan 0.000 0.509 134 D N -1.001 119.321 120.400 -0.129 0.000 2.305 134 D HA -0.101 4.538 4.640 -0.001 0.000 0.206 134 D C 0.160 176.374 176.300 -0.144 0.000 0.974 134 D CA -0.090 53.826 54.000 -0.141 0.000 0.871 134 D CB -0.010 40.727 40.800 -0.104 0.000 0.947 134 D HN 0.225 nan 8.370 nan 0.000 0.516 135 D N 1.547 121.857 120.400 -0.150 0.000 2.363 135 D HA -0.039 4.600 4.640 -0.001 0.000 0.263 135 D C 1.577 177.760 176.300 -0.195 0.000 1.258 135 D CA -0.129 53.781 54.000 -0.150 0.000 0.907 135 D CB 1.410 42.131 40.800 -0.132 0.000 1.107 135 D HN -0.001 nan 8.370 nan 0.000 0.495 136 V N 2.681 122.494 119.914 -0.168 0.000 3.306 136 V HA 0.110 4.229 4.120 -0.001 0.000 0.264 136 V C 1.900 177.893 176.094 -0.170 0.000 1.149 136 V CA 1.020 63.212 62.300 -0.180 0.000 1.143 136 V CB -0.436 31.329 31.823 -0.096 0.000 0.767 136 V HN 0.479 nan 8.190 nan 0.000 0.476 137 A N 1.023 123.742 122.820 -0.169 0.000 1.841 137 A HA 0.118 4.438 4.320 -0.001 0.000 0.216 137 A C 1.232 178.749 177.584 -0.111 0.000 1.199 137 A CA 2.194 54.139 52.037 -0.153 0.000 0.621 137 A CB -0.597 18.285 19.000 -0.196 0.000 0.835 137 A HN 0.649 nan 8.150 nan 0.000 0.445 138 V N -0.496 119.348 119.914 -0.117 0.000 2.735 138 V HA 0.408 4.527 4.120 -0.001 0.000 0.310 138 V C -0.268 175.767 176.094 -0.099 0.000 1.061 138 V CA -0.932 61.318 62.300 -0.084 0.000 0.913 138 V CB 1.777 33.565 31.823 -0.058 0.000 1.005 138 V HN 0.467 nan 8.190 nan 0.000 0.428 139 K N 2.519 122.879 120.400 -0.067 0.000 2.213 139 K HA 0.393 4.712 4.320 -0.001 0.000 0.270 139 K C -0.838 175.746 176.600 -0.026 0.000 1.002 139 K CA -0.259 55.998 56.287 -0.050 0.000 0.868 139 K CB 0.676 33.170 32.500 -0.009 0.000 1.093 139 K HN 0.824 nan 8.250 nan 0.000 0.454 140 D N 1.569 121.956 120.400 -0.022 0.000 2.760 140 D HA -0.154 4.485 4.640 -0.001 0.000 0.244 140 D C -0.047 176.244 176.300 -0.016 0.000 1.096 140 D CA 0.828 54.821 54.000 -0.011 0.000 0.716 140 D CB -1.257 39.540 40.800 -0.006 0.000 1.075 140 D HN 0.541 nan 8.370 nan 0.000 0.434 141 S N -0.915 114.777 115.700 -0.013 0.000 2.536 141 S HA 0.292 4.762 4.470 -0.001 0.000 0.248 141 S C 2.034 176.605 174.600 -0.049 0.000 1.287 141 S CA -0.170 58.019 58.200 -0.018 0.000 0.978 141 S CB 0.526 63.733 63.200 0.011 0.000 0.992 141 S HN 0.297 nan 8.310 nan 0.000 0.539 142 L N -0.327 120.822 121.223 -0.123 0.000 1.943 142 L HA -0.112 4.227 4.340 -0.001 0.000 0.215 142 L C 0.919 177.633 176.870 -0.260 0.000 1.074 142 L CA 1.627 56.261 54.840 -0.345 0.000 0.759 142 L CB -0.584 41.017 42.059 -0.764 0.000 0.888 142 L HN 0.712 nan 8.230 nan 0.000 0.433 143 Y N -1.375 119.000 120.300 0.124 0.000 2.833 143 Y HA 0.354 4.904 4.550 -0.001 0.000 0.339 143 Y C -0.128 175.885 175.900 0.189 0.000 1.032 143 Y CA -0.495 57.695 58.100 0.150 0.000 1.450 143 Y CB 0.010 38.569 38.460 0.164 0.000 1.296 143 Y HN -0.106 nan 8.280 nan 0.000 0.535 144 T N 1.262 115.937 114.554 0.202 0.000 3.032 144 T HA 0.655 5.004 4.350 -0.001 0.000 0.312 144 T C -0.611 174.107 174.700 0.029 0.000 1.078 144 T CA -0.761 61.395 62.100 0.093 0.000 1.028 144 T CB 1.421 70.292 68.868 0.005 0.000 1.091 144 T HN 0.290 nan 8.240 nan 0.000 0.457 145 A N 2.541 125.366 122.820 0.007 0.000 2.279 145 A HA 0.817 5.136 4.320 -0.001 0.000 0.306 145 A C 1.088 178.666 177.584 -0.012 0.000 1.300 145 A CA 0.554 52.589 52.037 -0.003 0.000 0.925 145 A CB -0.674 18.323 19.000 -0.006 0.000 1.152 145 A HN 1.599 nan 8.150 nan 0.000 0.544 146 G N 2.574 111.376 108.800 0.004 0.000 2.513 146 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.227 146 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.227 146 G C -0.054 174.826 174.900 -0.034 0.000 1.176 146 G CA -0.165 44.961 45.100 0.043 0.000 0.967 146 G HN 0.919 nan 8.290 nan 0.000 0.587 147 R N 0.418 120.868 120.500 -0.083 0.000 2.536 147 R HA 0.621 4.961 4.340 -0.001 0.000 0.279 147 R C 0.578 176.747 176.300 -0.217 0.000 1.001 147 R CA -0.722 55.252 56.100 -0.210 0.000 1.027 147 R CB 1.071 31.137 30.300 -0.389 0.000 1.096 147 R HN 0.526 nan 8.270 nan 0.000 0.502 148 R N -0.223 120.142 120.500 -0.225 0.000 2.531 148 R HA 0.225 4.565 4.340 -0.001 0.000 0.273 148 R C 0.182 176.316 176.300 -0.276 0.000 1.070 148 R CA -0.204 55.709 56.100 -0.312 0.000 1.112 148 R CB 1.005 31.236 30.300 -0.116 0.000 1.049 148 R HN 0.699 nan 8.270 nan 0.000 0.508 149 G N 1.342 109.921 108.800 -0.368 0.000 2.377 149 G HA2 0.438 4.398 3.960 -0.001 0.000 0.316 149 G HA3 0.438 4.398 3.960 -0.001 0.000 0.316 149 G C 0.062 174.983 174.900 0.036 0.000 1.115 149 G CA -0.461 44.559 45.100 -0.133 0.000 0.952 149 G HN 0.444 nan 8.290 nan 0.000 0.441 150 V N 0.697 120.609 119.914 -0.003 0.000 6.149 150 V HA 0.820 4.939 4.120 -0.001 0.000 0.279 150 V C 1.990 178.082 176.094 -0.004 0.000 1.601 150 V CA 0.311 62.611 62.300 -0.000 0.000 0.658 150 V CB 0.471 32.272 31.823 -0.036 0.000 1.462 150 V HN 0.690 nan 8.190 nan 0.000 0.397 151 A N 0.021 122.837 122.820 -0.007 0.000 2.067 151 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 151 A C 1.824 179.404 177.584 -0.007 0.000 1.158 151 A CA 2.088 54.130 52.037 0.009 0.000 0.661 151 A CB -1.387 17.636 19.000 0.038 0.000 0.801 151 A HN 0.905 nan 8.150 nan 0.000 0.452 152 N N 0.005 118.695 118.700 -0.017 0.000 2.364 152 N HA -0.110 4.630 4.740 -0.001 0.000 0.183 152 N C 1.515 177.010 175.510 -0.025 0.000 1.022 152 N CA 1.791 54.826 53.050 -0.025 0.000 0.883 152 N CB -0.454 38.010 38.487 -0.038 0.000 0.965 152 N HN 0.418 nan 8.380 nan 0.000 0.438 153 T N -0.531 114.012 114.554 -0.019 0.000 2.699 153 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 153 T C 1.931 176.594 174.700 -0.061 0.000 1.036 153 T CA 1.468 63.564 62.100 -0.007 0.000 1.147 153 T CB -0.476 68.423 68.868 0.053 0.000 0.862 153 T HN 0.030 nan 8.240 nan 0.000 0.446 154 V N 1.579 121.415 119.914 -0.130 0.000 2.282 154 V HA -0.185 3.935 4.120 -0.001 0.000 0.249 154 V C 2.502 178.510 176.094 -0.144 0.000 1.057 154 V CA 1.699 63.824 62.300 -0.292 0.000 1.032 154 V CB -0.747 30.912 31.823 -0.273 0.000 0.645 154 V HN 0.467 nan 8.190 nan 0.000 0.447 155 L N -0.874 120.339 121.223 -0.017 0.000 2.093 155 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 155 L C 2.356 179.290 176.870 0.107 0.000 1.085 155 L CA 1.518 56.431 54.840 0.121 0.000 0.755 155 L CB -0.489 41.602 42.059 0.054 0.000 0.904 155 L HN 0.287 nan 8.230 nan 0.000 0.435 156 I N -0.335 120.253 120.570 0.031 0.000 2.286 156 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 156 I C 2.375 178.499 176.117 0.012 0.000 1.104 156 I CA 1.136 62.452 61.300 0.026 0.000 1.397 156 I CB -0.301 37.702 38.000 0.005 0.000 1.072 156 I HN 0.279 nan 8.210 nan 0.000 0.417 157 E N 0.959 121.146 120.200 -0.022 0.000 2.118 157 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 157 E C 2.049 178.618 176.600 -0.052 0.000 0.992 157 E CA 1.360 57.738 56.400 -0.037 0.000 0.804 157 E CB -0.010 29.651 29.700 -0.064 0.000 0.741 157 E HN 0.248 nan 8.360 nan 0.000 0.458 158 K N 1.255 121.616 120.400 -0.066 0.000 2.031 158 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 158 K C 1.889 178.467 176.600 -0.037 0.000 1.049 158 K CA 1.075 57.296 56.287 -0.110 0.000 0.939 158 K CB -0.332 32.055 32.500 -0.189 0.000 0.717 158 K HN 0.051 nan 8.250 nan 0.000 0.438 159 L N 0.142 121.411 121.223 0.075 0.000 2.027 159 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 159 L C 2.330 179.228 176.870 0.047 0.000 1.074 159 L CA 0.980 55.885 54.840 0.107 0.000 0.745 159 L CB -0.458 41.697 42.059 0.160 0.000 0.898 159 L HN -0.001 nan 8.230 nan 0.000 0.433 160 V N 0.162 120.093 119.914 0.029 0.000 2.427 160 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 160 V C 2.631 178.724 176.094 -0.001 0.000 1.051 160 V CA 1.825 64.134 62.300 0.014 0.000 1.048 160 V CB -1.216 30.614 31.823 0.012 0.000 0.666 160 V HN 0.575 nan 8.190 nan 0.000 0.456 161 G N -0.058 108.732 108.800 -0.017 0.000 2.476 161 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 161 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 161 G C 1.772 176.647 174.900 -0.041 0.000 1.164 161 G CA 1.211 46.289 45.100 -0.036 0.000 0.768 161 G HN 0.610 nan 8.290 nan 0.000 0.560 162 A N 1.146 123.938 122.820 -0.046 0.000 1.877 162 A HA 0.276 4.595 4.320 -0.001 0.000 0.216 162 A C 2.861 180.441 177.584 -0.007 0.000 1.186 162 A CA 2.324 54.339 52.037 -0.037 0.000 0.620 162 A CB -0.904 18.081 19.000 -0.025 0.000 0.822 162 A HN 0.876 nan 8.150 nan 0.000 0.443 163 A N 0.010 122.834 122.820 0.007 0.000 1.892 163 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 163 A C 2.539 180.127 177.584 0.005 0.000 1.188 163 A CA 2.502 54.547 52.037 0.012 0.000 0.631 163 A CB -1.154 17.857 19.000 0.018 0.000 0.822 163 A HN 1.124 nan 8.150 nan 0.000 0.447 164 A N -0.449 122.371 122.820 0.000 0.000 1.877 164 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 164 A C 1.990 179.572 177.584 -0.004 0.000 1.186 164 A CA 2.231 54.267 52.037 -0.002 0.000 0.620 164 A CB -0.542 18.456 19.000 -0.005 0.000 0.822 164 A HN 0.555 nan 8.150 nan 0.000 0.443 165 E N 0.113 120.307 120.200 -0.009 0.000 2.153 165 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 165 E C 2.070 178.669 176.600 -0.001 0.000 0.988 165 E CA 1.509 57.904 56.400 -0.008 0.000 0.811 165 E CB -0.292 29.397 29.700 -0.019 0.000 0.746 165 E HN 0.583 nan 8.360 nan 0.000 0.466 166 R N -0.981 119.519 120.500 0.002 0.000 2.148 166 R HA -0.070 4.270 4.340 -0.001 0.000 0.227 166 R C 0.950 177.254 176.300 0.008 0.000 1.103 166 R CA 1.377 57.482 56.100 0.008 0.000 0.983 166 R CB -0.104 30.203 30.300 0.012 0.000 0.874 166 R HN 0.316 nan 8.270 nan 0.000 0.451 167 G N 0.439 109.242 108.800 0.006 0.000 2.148 167 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.157 167 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.157 167 G C -0.920 173.984 174.900 0.007 0.000 1.012 167 G CA -0.062 45.041 45.100 0.005 0.000 0.677 167 G HN 0.375 nan 8.290 nan 0.000 0.506 168 D N 1.577 121.982 120.400 0.009 0.000 2.423 168 D HA 0.447 5.087 4.640 -0.001 0.000 0.238 168 D C 1.412 177.719 176.300 0.011 0.000 1.142 168 D CA 0.860 54.867 54.000 0.012 0.000 0.884 168 D CB 1.114 41.923 40.800 0.014 0.000 1.199 168 D HN 0.590 nan 8.370 nan 0.000 0.438 169 S N 1.190 116.900 115.700 0.017 0.000 2.589 169 S HA -0.024 4.445 4.470 -0.001 0.000 0.265 169 S C 1.206 175.820 174.600 0.024 0.000 1.342 169 S CA -0.747 57.466 58.200 0.021 0.000 1.005 169 S CB 0.597 63.819 63.200 0.036 0.000 0.909 169 S HN 0.445 nan 8.310 nan 0.000 0.555 170 L N 0.639 121.874 121.223 0.020 0.000 2.079 170 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 170 L C 1.681 178.593 176.870 0.070 0.000 1.081 170 L CA 2.053 56.906 54.840 0.023 0.000 0.752 170 L CB -0.976 41.062 42.059 -0.035 0.000 0.896 170 L HN 0.738 nan 8.230 nan 0.000 0.433 171 D N -0.168 120.296 120.400 0.106 0.000 2.149 171 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 171 D C 2.214 178.539 176.300 0.041 0.000 0.972 171 D CA 1.421 55.483 54.000 0.102 0.000 0.835 171 D CB -0.198 40.668 40.800 0.111 0.000 0.966 171 D HN 0.505 nan 8.370 nan 0.000 0.476 172 A N 0.422 123.262 122.820 0.034 0.000 1.898 172 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 172 A C 2.517 180.110 177.584 0.014 0.000 1.181 172 A CA 1.110 53.157 52.037 0.018 0.000 0.620 172 A CB -0.912 18.098 19.000 0.018 0.000 0.819 172 A HN 0.323 nan 8.150 nan 0.000 0.442 173 C N -0.954 118.358 119.300 0.019 0.000 2.413 173 C HA 0.015 4.474 4.460 -0.001 0.000 0.276 173 C C 3.330 178.328 174.990 0.013 0.000 1.236 173 C CA 0.889 59.916 59.018 0.016 0.000 1.735 173 C CB -1.370 26.380 27.740 0.016 0.000 2.031 173 C HN 0.703 nan 8.230 nan 0.000 0.474 174 A N 0.466 123.298 122.820 0.019 0.000 1.858 174 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 174 A C 2.099 179.668 177.584 -0.025 0.000 1.190 174 A CA 1.751 53.794 52.037 0.010 0.000 0.617 174 A CB -0.542 18.476 19.000 0.029 0.000 0.827 174 A HN 0.560 nan 8.150 nan 0.000 0.443 175 E N -0.449 119.730 120.200 -0.035 0.000 2.085 175 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 175 E C 2.002 178.583 176.600 -0.032 0.000 0.994 175 E CA 1.373 57.741 56.400 -0.054 0.000 0.801 175 E CB -0.613 29.058 29.700 -0.047 0.000 0.743 175 E HN 0.541 nan 8.360 nan 0.000 0.453 176 L N 0.554 121.770 121.223 -0.012 0.000 2.012 176 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 176 L C 2.171 179.040 176.870 -0.002 0.000 1.073 176 L CA 2.470 57.309 54.840 -0.001 0.000 0.748 176 L CB -0.965 41.101 42.059 0.011 0.000 0.891 176 L HN 0.136 nan 8.230 nan 0.000 0.431 177 G N -0.846 107.953 108.800 -0.003 0.000 2.418 177 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 177 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 177 G C 1.735 176.628 174.900 -0.012 0.000 1.158 177 G CA 0.867 45.965 45.100 -0.003 0.000 0.771 177 G HN 0.426 nan 8.290 nan 0.000 0.545 178 R N 0.190 120.676 120.500 -0.023 0.000 2.073 178 R HA 0.060 4.399 4.340 -0.001 0.000 0.229 178 R C 2.528 178.811 176.300 -0.028 0.000 1.120 178 R CA 1.240 57.322 56.100 -0.030 0.000 0.967 178 R CB -0.260 30.003 30.300 -0.062 0.000 0.862 178 R HN 0.336 nan 8.270 nan 0.000 0.436 179 K N 1.483 121.867 120.400 -0.028 0.000 2.026 179 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 179 K C 2.025 178.615 176.600 -0.016 0.000 1.048 179 K CA 1.350 57.626 56.287 -0.020 0.000 0.929 179 K CB -0.129 32.362 32.500 -0.015 0.000 0.713 179 K HN 0.123 nan 8.250 nan 0.000 0.439 180 L N 1.214 122.430 121.223 -0.012 0.000 2.042 180 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 180 L C 2.443 179.292 176.870 -0.036 0.000 1.076 180 L CA 1.565 56.397 54.840 -0.013 0.000 0.749 180 L CB -0.742 41.319 42.059 0.002 0.000 0.893 180 L HN 0.371 nan 8.230 nan 0.000 0.432 181 N N 0.391 119.070 118.700 -0.035 0.000 2.205 181 N HA -0.214 4.525 4.740 -0.001 0.000 0.186 181 N C 1.512 176.977 175.510 -0.076 0.000 1.015 181 N CA 1.272 54.292 53.050 -0.051 0.000 0.862 181 N CB -0.075 38.393 38.487 -0.031 0.000 0.986 181 N HN 0.217 nan 8.380 nan 0.000 0.429 182 N N -0.073 118.594 118.700 -0.055 0.000 2.515 182 N HA 0.005 4.744 4.740 -0.001 0.000 0.185 182 N C 0.211 175.665 175.510 -0.094 0.000 1.109 182 N CA 0.554 53.572 53.050 -0.053 0.000 0.903 182 N CB 0.253 38.730 38.487 -0.015 0.000 0.969 182 N HN 0.590 nan 8.380 nan 0.000 0.450 183 Q N -1.028 118.704 119.800 -0.113 0.000 2.127 183 Q HA 0.276 4.616 4.340 -0.001 0.000 0.222 183 Q C 0.450 176.373 176.000 -0.129 0.000 0.794 183 Q CA -0.267 55.498 55.803 -0.063 0.000 1.010 183 Q CB 1.534 30.282 28.738 0.017 0.000 1.170 183 Q HN 0.031 nan 8.270 nan 0.000 0.479 184 G N 0.428 109.060 108.800 -0.280 0.000 2.400 184 G HA2 0.551 4.511 3.960 -0.001 0.000 0.333 184 G HA3 0.551 4.511 3.960 -0.001 0.000 0.333 184 G C -0.995 173.641 174.900 -0.441 0.000 1.143 184 G CA -0.183 44.796 45.100 -0.201 0.000 0.914 184 G HN 0.171 nan 8.290 nan 0.000 0.480 185 H N 0.556 119.600 119.070 -0.043 0.000 3.017 185 H HA 0.410 4.965 4.556 -0.001 0.000 0.340 185 H C -0.902 174.391 175.328 -0.058 0.000 1.014 185 H CA -0.563 55.448 56.048 -0.061 0.000 1.341 185 H CB 2.006 31.728 29.762 -0.067 0.000 1.739 185 H HN 0.466 nan 8.280 nan 0.000 0.506 186 S N 2.656 118.368 115.700 0.020 0.000 2.638 186 S HA 0.717 5.186 4.470 -0.001 0.000 0.302 186 S C -0.372 174.193 174.600 -0.059 0.000 1.096 186 S CA -0.802 57.392 58.200 -0.011 0.000 0.953 186 S CB 2.538 65.721 63.200 -0.029 0.000 1.107 186 S HN 0.611 nan 8.310 nan 0.000 0.503 187 I N 0.297 120.821 120.570 -0.078 0.000 2.785 187 I HA 0.631 4.801 4.170 -0.001 0.000 0.293 187 I C -0.822 175.181 176.117 -0.190 0.000 1.446 187 I CA -0.216 60.985 61.300 -0.166 0.000 1.028 187 I CB 1.682 39.556 38.000 -0.210 0.000 1.349 187 I HN 0.824 nan 8.210 nan 0.000 0.438 188 G N 5.929 114.576 108.800 -0.256 0.000 2.498 188 G HA2 0.757 4.717 3.960 -0.001 0.000 0.312 188 G HA3 0.757 4.717 3.960 -0.001 0.000 0.312 188 G C -1.473 173.208 174.900 -0.365 0.000 1.230 188 G CA -0.616 44.319 45.100 -0.275 0.000 0.968 188 G HN 0.711 nan 8.290 nan 0.000 0.481 189 I N -1.772 118.551 120.570 -0.411 0.000 2.828 189 I HA 0.929 5.099 4.170 -0.001 0.000 0.302 189 I C -0.227 175.740 176.117 -0.249 0.000 1.101 189 I CA -1.804 59.306 61.300 -0.316 0.000 1.031 189 I CB 2.128 39.965 38.000 -0.272 0.000 1.231 189 I HN 0.783 nan 8.210 nan 0.000 0.427 190 A N 4.601 127.337 122.820 -0.140 0.000 2.386 190 A HA 0.831 5.151 4.320 -0.001 0.000 0.311 190 A C -0.168 177.360 177.584 -0.092 0.000 1.068 190 A CA -0.556 51.419 52.037 -0.104 0.000 0.743 190 A CB 1.325 20.287 19.000 -0.064 0.000 1.258 190 A HN 0.921 nan 8.150 nan 0.000 0.429 191 L N 1.386 122.541 121.223 -0.113 0.000 2.638 191 L HA 0.412 4.752 4.340 -0.001 0.000 0.232 191 L C 1.073 177.901 176.870 -0.069 0.000 1.099 191 L CA 0.863 55.623 54.840 -0.134 0.000 0.883 191 L CB 0.631 42.539 42.059 -0.252 0.000 1.136 191 L HN 0.820 nan 8.230 nan 0.000 0.492 192 G N -0.673 108.101 108.800 -0.043 0.000 2.720 192 G HA2 0.637 4.597 3.960 -0.001 0.000 0.295 192 G HA3 0.637 4.597 3.960 -0.001 0.000 0.295 192 G C -1.370 173.530 174.900 0.000 0.000 1.437 192 G CA -0.172 44.919 45.100 -0.015 0.000 0.886 192 G HN -0.019 nan 8.290 nan 0.000 0.509 193 A N -0.183 122.646 122.820 0.014 0.000 2.407 193 A HA 0.542 4.862 4.320 -0.001 0.000 0.248 193 A C 1.359 178.969 177.584 0.043 0.000 1.082 193 A CA 0.283 52.339 52.037 0.032 0.000 0.785 193 A CB -0.382 18.641 19.000 0.038 0.000 1.020 193 A HN 2.146 nan 8.150 nan 0.000 0.489 207 A N 2.176 125.013 122.820 0.028 0.000 2.267 207 A HA 0.450 4.770 4.320 -0.001 0.000 0.276 207 A C -0.383 177.222 177.584 0.035 0.000 1.336 207 A CA -0.202 51.853 52.037 0.029 0.000 0.815 207 A CB 0.157 19.175 19.000 0.029 0.000 1.256 207 A HN 0.657 nan 8.150 nan 0.000 0.512 208 D N 1.043 121.466 120.400 0.038 0.000 2.351 208 D HA 0.194 4.833 4.640 -0.001 0.000 0.251 208 D C -0.182 176.159 176.300 0.068 0.000 1.137 208 D CA 0.261 54.289 54.000 0.047 0.000 0.879 208 D CB 0.271 41.096 40.800 0.042 0.000 1.181 208 D HN 0.429 nan 8.370 nan 0.000 0.448 209 N N 1.083 119.838 118.700 0.092 0.000 2.725 209 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 209 N C -0.310 175.307 175.510 0.178 0.000 1.103 209 N CA 0.901 54.049 53.050 0.163 0.000 0.707 209 N CB -0.761 37.814 38.487 0.148 0.000 1.043 209 N HN 0.669 nan 8.380 nan 0.000 0.553 210 E N 0.483 120.755 120.200 0.120 0.000 2.199 210 E HA 0.492 4.842 4.350 -0.001 0.000 0.269 210 E C -0.028 176.626 176.600 0.090 0.000 0.899 210 E CA -0.720 55.744 56.400 0.106 0.000 0.772 210 E CB 1.058 30.797 29.700 0.066 0.000 1.155 210 E HN 0.277 nan 8.360 nan 0.000 0.408 211 M N 1.718 121.388 119.600 0.118 0.000 2.436 211 M HA 0.524 5.004 4.480 -0.001 0.000 0.331 211 M C -0.534 175.825 176.300 0.098 0.000 1.135 211 M CA -0.986 54.367 55.300 0.090 0.000 0.987 211 M CB 1.880 34.570 32.600 0.151 0.000 1.687 211 M HN 0.198 nan 8.290 nan 0.000 0.445 212 E N 2.309 122.546 120.200 0.061 0.000 2.166 212 E HA 0.239 4.588 4.350 -0.001 0.000 0.279 212 E C -2.007 174.652 176.600 0.099 0.000 1.095 212 E CA -0.003 56.437 56.400 0.067 0.000 0.888 212 E CB 0.325 30.036 29.700 0.018 0.000 1.041 212 E HN 0.548 nan 8.360 nan 0.000 0.414 213 F N 4.273 124.206 119.950 -0.027 0.000 2.391 213 F HA 0.484 5.010 4.527 -0.001 0.000 0.359 213 F C 1.037 176.812 175.800 -0.042 0.000 1.122 213 F CA 0.222 58.202 58.000 -0.034 0.000 1.120 213 F CB 1.008 40.002 39.000 -0.010 0.000 1.142 213 F HN 0.587 nan 8.300 nan 0.000 0.483 214 G N 4.334 112.779 108.800 -0.592 0.000 2.248 214 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.252 214 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.252 214 G C -0.451 174.313 174.900 -0.227 0.000 1.085 214 G CA -0.031 44.796 45.100 -0.455 0.000 0.845 214 G HN 0.882 nan 8.290 nan 0.000 0.494 215 V N 0.011 119.808 119.914 -0.194 0.000 3.051 215 V HA 0.773 4.893 4.120 -0.001 0.000 0.306 215 V C 1.205 177.224 176.094 -0.125 0.000 1.083 215 V CA 0.893 63.119 62.300 -0.123 0.000 1.104 215 V CB 1.541 33.301 31.823 -0.104 0.000 1.027 215 V HN 1.145 nan 8.190 nan 0.000 0.483 216 G N 3.171 111.914 108.800 -0.096 0.000 2.597 216 G HA2 0.485 4.445 3.960 -0.001 0.000 0.317 216 G HA3 0.485 4.445 3.960 -0.001 0.000 0.317 216 G C 0.351 175.139 174.900 -0.186 0.000 1.230 216 G CA -0.250 44.788 45.100 -0.103 0.000 0.996 216 G HN 1.115 nan 8.290 nan 0.000 0.490 217 I N -2.703 117.675 120.570 -0.319 0.000 3.684 217 I HA 0.286 4.456 4.170 -0.001 0.000 0.304 217 I C 0.761 176.382 176.117 -0.828 0.000 1.278 217 I CA 0.240 61.255 61.300 -0.474 0.000 1.272 217 I CB -0.186 37.555 38.000 -0.432 0.000 1.029 217 I HN 0.455 nan 8.210 nan 0.000 0.458 218 H N 0.890 119.603 119.070 -0.595 0.000 2.581 218 H HA 0.445 5.000 4.556 -0.001 0.000 0.275 218 H C 1.330 176.378 175.328 -0.466 0.000 1.126 218 H CA 0.228 55.594 56.048 -1.137 0.000 1.097 218 H CB 1.070 30.315 29.762 -0.862 0.000 1.626 218 H HN 0.471 nan 8.280 nan 0.000 0.565 219 G N 1.013 109.730 108.800 -0.138 0.000 2.176 219 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.232 219 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.232 219 G C -0.108 174.821 174.900 0.048 0.000 0.986 219 G CA -0.389 44.731 45.100 0.033 0.000 0.643 219 G HN 0.362 nan 8.290 nan 0.000 0.522 220 E N 1.664 121.892 120.200 0.046 0.000 2.413 220 E HA 0.418 4.768 4.350 -0.001 0.000 0.263 220 E C -1.991 174.606 176.600 -0.004 0.000 1.015 220 E CA -0.959 55.458 56.400 0.028 0.000 0.916 220 E CB 0.350 30.083 29.700 0.056 0.000 0.947 220 E HN 0.227 nan 8.360 nan 0.000 0.440 221 P HA -0.006 nan 4.420 nan 0.000 0.266 221 P C 0.043 177.331 177.300 -0.020 0.000 1.193 221 P CA 0.332 63.425 63.100 -0.011 0.000 0.770 221 P CB 0.680 32.372 31.700 -0.013 0.000 0.836 222 G N 1.223 110.014 108.800 -0.015 0.000 2.606 222 G HA2 0.254 4.214 3.960 -0.001 0.000 0.262 222 G HA3 0.254 4.214 3.960 -0.001 0.000 0.262 222 G C 1.096 176.002 174.900 0.009 0.000 1.394 222 G CA -0.766 44.317 45.100 -0.028 0.000 1.044 222 G HN 0.390 nan 8.290 nan 0.000 0.553 223 I N 0.282 120.871 120.570 0.031 0.000 2.145 223 I HA -0.081 4.088 4.170 -0.001 0.000 0.244 223 I C 0.858 177.033 176.117 0.097 0.000 1.075 223 I CA 2.077 63.430 61.300 0.088 0.000 1.332 223 I CB -0.411 37.707 38.000 0.198 0.000 1.033 223 I HN 0.696 nan 8.210 nan 0.000 0.410 224 D N -1.957 118.520 120.400 0.128 0.000 2.809 224 D HA 0.223 4.862 4.640 -0.001 0.000 0.336 224 D C -0.654 175.708 176.300 0.104 0.000 1.367 224 D CA -0.860 53.194 54.000 0.090 0.000 0.815 224 D CB 0.635 41.475 40.800 0.068 0.000 1.381 224 D HN -0.148 nan 8.370 nan 0.000 0.471 225 R N -0.036 120.505 120.500 0.068 0.000 2.428 225 R HA 0.816 5.156 4.340 -0.001 0.000 0.294 225 R C 0.112 176.441 176.300 0.048 0.000 1.000 225 R CA -0.747 55.393 56.100 0.067 0.000 0.960 225 R CB 1.772 32.100 30.300 0.047 0.000 1.076 225 R HN 0.695 nan 8.270 nan 0.000 0.475 226 R N 0.733 121.263 120.500 0.050 0.000 2.752 226 R HA 0.541 4.880 4.340 -0.001 0.000 0.271 226 R C -3.114 173.212 176.300 0.043 0.000 1.026 226 R CA -2.200 53.907 56.100 0.010 0.000 0.901 226 R CB 0.892 31.148 30.300 -0.073 0.000 1.243 226 R HN 0.242 nan 8.270 nan 0.000 0.463 227 P HA 0.083 nan 4.420 nan 0.000 0.275 227 P C -1.311 176.056 177.300 0.111 0.000 1.228 227 P CA -0.213 62.924 63.100 0.061 0.000 0.786 227 P CB 0.268 31.977 31.700 0.015 0.000 0.927 228 F N 2.723 122.682 119.950 0.014 0.000 2.371 228 F HA 0.322 4.849 4.527 -0.001 0.000 0.363 228 F C 1.324 177.141 175.800 0.028 0.000 1.122 228 F CA 0.154 58.173 58.000 0.032 0.000 1.129 228 F CB 0.821 39.852 39.000 0.051 0.000 1.173 228 F HN 0.213 nan 8.300 nan 0.000 0.489 229 S N 3.638 119.039 115.700 -0.498 0.000 2.384 229 S HA 0.211 4.681 4.470 -0.001 0.000 0.217 229 S C 0.412 174.649 174.600 -0.605 0.000 1.041 229 S CA 0.792 58.751 58.200 -0.401 0.000 0.948 229 S CB -0.270 62.789 63.200 -0.235 0.000 0.872 229 S HN 0.816 nan 8.310 nan 0.000 0.512 230 S N -0.687 114.548 115.700 -0.774 0.000 2.588 230 S HA 0.506 4.975 4.470 -0.001 0.000 0.269 230 S C 0.058 174.414 174.600 -0.407 0.000 1.157 230 S CA -0.562 57.304 58.200 -0.556 0.000 0.824 230 S CB 0.749 63.816 63.200 -0.222 0.000 1.126 230 S HN 0.184 nan 8.310 nan 0.000 0.464 231 L N 1.413 122.618 121.223 -0.030 0.000 2.046 231 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 231 L C 1.824 178.776 176.870 0.136 0.000 1.077 231 L CA 2.164 57.138 54.840 0.223 0.000 0.747 231 L CB -1.148 41.039 42.059 0.213 0.000 0.896 231 L HN 0.881 nan 8.230 nan 0.000 0.432 232 D N -1.011 119.413 120.400 0.040 0.000 2.104 232 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 232 D C 2.257 178.575 176.300 0.030 0.000 0.994 232 D CA 1.265 55.279 54.000 0.024 0.000 0.830 232 D CB -0.006 40.788 40.800 -0.011 0.000 0.959 232 D HN 0.440 nan 8.370 nan 0.000 0.452 233 Q N -0.530 119.262 119.800 -0.013 0.000 2.123 233 Q HA -0.059 4.281 4.340 -0.001 0.000 0.199 233 Q C 2.132 178.162 176.000 0.049 0.000 0.966 233 Q CA 1.362 57.157 55.803 -0.014 0.000 0.845 233 Q CB -0.011 28.679 28.738 -0.079 0.000 0.907 233 Q HN 0.205 nan 8.270 nan 0.000 0.439 234 T N 0.387 115.000 114.554 0.098 0.000 2.720 234 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 234 T C 1.934 176.822 174.700 0.313 0.000 1.037 234 T CA 1.408 63.660 62.100 0.254 0.000 1.144 234 T CB -0.241 68.910 68.868 0.471 0.000 0.864 234 T HN 0.064 nan 8.240 nan 0.000 0.444 235 V N 1.917 122.015 119.914 0.306 0.000 2.515 235 V HA -0.143 3.976 4.120 -0.001 0.000 0.250 235 V C 2.327 178.562 176.094 0.234 0.000 1.058 235 V CA 1.520 63.998 62.300 0.297 0.000 1.064 235 V CB -0.527 31.422 31.823 0.211 0.000 0.675 235 V HN 0.437 nan 8.190 nan 0.000 0.461 236 D N 0.538 121.035 120.400 0.162 0.000 2.117 236 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 236 D C 2.197 178.628 176.300 0.219 0.000 0.982 236 D CA 1.730 55.819 54.000 0.148 0.000 0.828 236 D CB -0.091 40.752 40.800 0.073 0.000 0.967 236 D HN 0.790 nan 8.370 nan 0.000 0.464 237 E N 0.036 120.352 120.200 0.192 0.000 2.230 237 E HA -0.038 4.312 4.350 -0.001 0.000 0.192 237 E C 2.098 178.915 176.600 0.362 0.000 0.987 237 E CA 0.288 56.801 56.400 0.189 0.000 0.841 237 E CB -0.257 29.445 29.700 0.003 0.000 0.783 237 E HN 0.183 nan 8.360 nan 0.000 0.481 238 M N 0.374 120.218 119.600 0.406 0.000 2.086 238 M HA -0.066 4.414 4.480 -0.001 0.000 0.261 238 M C 2.142 178.575 176.300 0.221 0.000 1.067 238 M CA 1.602 57.082 55.300 0.300 0.000 1.116 238 M CB -0.376 32.367 32.600 0.238 0.000 1.348 238 M HN 0.144 nan 8.290 nan 0.000 0.407 239 F N 1.790 121.807 119.950 0.112 0.000 2.069 239 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 239 F C 1.925 177.750 175.800 0.042 0.000 1.113 239 F CA 1.977 60.012 58.000 0.059 0.000 1.214 239 F CB -0.433 38.592 39.000 0.042 0.000 0.978 239 F HN 0.137 nan 8.300 nan 0.000 0.474 240 D N -0.317 120.160 120.400 0.129 0.000 2.133 240 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 240 D C 2.287 178.552 176.300 -0.058 0.000 0.997 240 D CA 2.134 56.138 54.000 0.006 0.000 0.840 240 D CB -0.833 40.029 40.800 0.102 0.000 0.947 240 D HN 0.325 nan 8.370 nan 0.000 0.452 241 T N 1.101 115.673 114.554 0.031 0.000 2.821 241 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 241 T C 2.233 176.888 174.700 -0.074 0.000 1.046 241 T CA 0.375 62.492 62.100 0.029 0.000 1.139 241 T CB -0.244 68.708 68.868 0.139 0.000 0.871 241 T HN 0.143 nan 8.240 nan 0.000 0.454 242 L N 0.569 121.707 121.223 -0.140 0.000 2.043 242 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 242 L C 2.475 179.177 176.870 -0.281 0.000 1.075 242 L CA 1.340 56.056 54.840 -0.207 0.000 0.752 242 L CB -0.734 41.170 42.059 -0.258 0.000 0.891 242 L HN 0.288 nan 8.230 nan 0.000 0.432 243 L N -1.308 119.704 121.223 -0.351 0.000 2.044 243 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 243 L C 2.540 179.320 176.870 -0.151 0.000 1.075 243 L CA 0.737 55.400 54.840 -0.295 0.000 0.747 243 L CB -0.572 41.290 42.059 -0.329 0.000 0.903 243 L HN 0.060 nan 8.230 nan 0.000 0.435 244 V N 0.158 120.010 119.914 -0.102 0.000 2.307 244 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 244 V C 1.426 177.509 176.094 -0.018 0.000 1.045 244 V CA 1.705 63.980 62.300 -0.041 0.000 1.024 244 V CB -0.571 31.245 31.823 -0.013 0.000 0.651 244 V HN 0.478 nan 8.190 nan 0.000 0.449 245 N N 0.601 119.288 118.700 -0.021 0.000 2.313 245 N HA 0.099 4.839 4.740 -0.001 0.000 0.207 245 N C 1.496 177.020 175.510 0.022 0.000 1.141 245 N CA 0.729 53.779 53.050 -0.001 0.000 0.830 245 N CB 0.247 38.717 38.487 -0.028 0.000 1.008 245 N HN 0.440 nan 8.380 nan 0.000 0.481 246 G N -0.309 108.499 108.800 0.014 0.000 2.408 246 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 246 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 246 G C 0.738 175.741 174.900 0.172 0.000 1.150 246 G CA 0.264 45.410 45.100 0.076 0.000 0.776 246 G HN 0.360 nan 8.290 nan 0.000 0.542 247 S N -0.415 115.362 115.700 0.128 0.000 2.528 247 S HA 0.465 4.935 4.470 -0.001 0.000 0.277 247 S C -1.289 173.474 174.600 0.271 0.000 1.297 247 S CA -0.556 57.743 58.200 0.165 0.000 1.052 247 S CB 0.429 63.697 63.200 0.112 0.000 0.917 247 S HN 0.307 nan 8.310 nan 0.000 0.492 248 Y N 5.199 125.553 120.300 0.091 0.000 2.313 248 Y HA 0.320 4.869 4.550 -0.001 0.000 0.320 248 Y C -0.816 175.140 175.900 0.094 0.000 1.171 248 Y CA -0.939 57.203 58.100 0.070 0.000 1.093 248 Y CB 0.680 39.143 38.460 0.005 0.000 1.224 248 Y HN 0.933 nan 8.280 nan 0.000 0.421 249 H N 5.258 124.091 119.070 -0.396 0.000 2.467 249 H HA 0.931 5.487 4.556 -0.001 0.000 0.326 249 H C -0.414 174.520 175.328 -0.656 0.000 1.094 249 H CA -0.805 55.004 56.048 -0.398 0.000 1.253 249 H CB 1.397 31.046 29.762 -0.188 0.000 1.439 249 H HN 0.653 nan 8.280 nan 0.000 0.479 250 R N 1.772 121.972 120.500 -0.500 0.000 2.728 250 R HA 0.338 4.678 4.340 -0.001 0.000 0.274 250 R C -1.811 174.386 176.300 -0.172 0.000 1.030 250 R CA -0.781 55.064 56.100 -0.425 0.000 0.876 250 R CB 0.213 30.172 30.300 -0.567 0.000 1.259 250 R HN 0.644 nan 8.270 nan 0.000 0.468 251 T N 2.048 116.538 114.554 -0.106 0.000 2.795 251 T HA 0.608 4.957 4.350 -0.001 0.000 0.282 251 T C 0.036 174.728 174.700 -0.014 0.000 0.980 251 T CA -0.532 61.545 62.100 -0.038 0.000 1.012 251 T CB 0.681 69.532 68.868 -0.028 0.000 0.936 251 T HN 0.309 nan 8.240 nan 0.000 0.457 252 L N 2.635 123.879 121.223 0.036 0.000 2.319 252 L HA 0.635 4.975 4.340 -0.001 0.000 0.267 252 L C 0.310 177.245 176.870 0.108 0.000 1.011 252 L CA -1.196 53.684 54.840 0.066 0.000 0.818 252 L CB 1.949 44.064 42.059 0.093 0.000 1.316 252 L HN 0.364 nan 8.230 nan 0.000 0.432 253 R N 1.406 121.961 120.500 0.091 0.000 2.346 253 R HA 0.609 4.949 4.340 -0.001 0.000 0.311 253 R C -1.290 175.205 176.300 0.326 0.000 0.983 253 R CA -0.415 55.746 56.100 0.100 0.000 0.880 253 R CB 1.469 31.732 30.300 -0.062 0.000 1.100 253 R HN 0.438 nan 8.270 nan 0.000 0.453 254 F N -0.649 119.526 119.950 0.374 0.000 2.588 254 F HA 0.466 4.993 4.527 -0.001 0.000 0.314 254 F C -1.003 175.083 175.800 0.477 0.000 1.069 254 F CA -1.581 56.685 58.000 0.442 0.000 0.931 254 F CB 0.987 40.120 39.000 0.222 0.000 1.260 254 F HN 0.478 nan 8.300 nan 0.000 0.465 255 W N 4.791 126.259 121.300 0.280 0.000 2.388 255 W HA 0.188 4.848 4.660 -0.001 0.000 0.308 255 W C -0.754 175.782 176.519 0.028 0.000 1.263 255 W CA -0.081 57.099 57.345 -0.275 0.000 1.286 255 W CB 0.997 30.155 29.460 -0.503 0.000 1.294 255 W HN 0.656 nan 8.180 nan 0.000 0.493 256 D N 6.659 126.664 120.400 -0.658 0.000 2.393 256 D HA -0.082 4.557 4.640 -0.001 0.000 0.232 256 D C 0.853 176.665 176.300 -0.813 0.000 1.192 256 D CA -0.220 53.477 54.000 -0.505 0.000 0.882 256 D CB 0.383 40.915 40.800 -0.447 0.000 1.038 256 D HN 0.516 nan 8.370 nan 0.000 0.499 257 Y N 2.633 122.721 120.300 -0.352 0.000 2.509 257 Y HA -0.037 4.512 4.550 -0.001 0.000 0.293 257 Y C 1.935 177.813 175.900 -0.036 0.000 1.133 257 Y CA 0.563 58.592 58.100 -0.118 0.000 1.283 257 Y CB -0.292 38.315 38.460 0.245 0.000 1.001 257 Y HN 0.294 nan 8.280 nan 0.000 0.555 258 Q N 0.785 120.310 119.800 -0.458 0.000 1.994 258 Q HA -0.144 4.196 4.340 -0.001 0.000 0.198 258 Q C 2.340 178.232 176.000 -0.180 0.000 0.976 258 Q CA 2.141 57.784 55.803 -0.266 0.000 0.828 258 Q CB -0.135 28.408 28.738 -0.325 0.000 0.894 258 Q HN 0.634 nan 8.270 nan 0.000 0.432 259 Q N -1.020 118.608 119.800 -0.287 0.000 2.224 259 Q HA 0.024 4.363 4.340 -0.001 0.000 0.203 259 Q C 0.481 176.280 176.000 -0.336 0.000 0.970 259 Q CA 0.772 56.411 55.803 -0.273 0.000 0.865 259 Q CB 0.171 28.727 28.738 -0.303 0.000 0.922 259 Q HN 0.569 nan 8.270 nan 0.000 0.445 260 G N 2.076 110.528 108.800 -0.579 0.000 2.298 260 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.287 260 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.287 260 G C -0.083 174.168 174.900 -1.081 0.000 1.075 260 G CA 0.442 45.026 45.100 -0.859 0.000 0.960 260 G HN 0.466 nan 8.290 nan 0.000 0.502 261 S N -1.906 112.836 115.700 -1.596 0.000 2.615 261 S HA 0.668 5.138 4.470 -0.001 0.000 0.269 261 S C -0.522 173.367 174.600 -1.185 0.000 1.161 261 S CA -1.111 56.381 58.200 -1.181 0.000 0.817 261 S CB 0.973 63.895 63.200 -0.464 0.000 1.131 261 S HN 0.792 nan 8.310 nan 0.000 0.467 262 W N 1.092 122.210 121.300 -0.304 0.000 2.253 262 W HA 0.544 5.203 4.660 -0.001 0.000 0.322 262 W C 0.502 176.814 176.519 -0.344 0.000 1.342 262 W CA 0.326 57.571 57.345 -0.167 0.000 1.218 262 W CB 0.642 30.119 29.460 0.028 0.000 1.205 262 W HN 0.649 nan 8.180 nan 0.000 0.551 263 Q N 2.969 122.575 119.800 -0.323 0.000 2.325 263 Q HA 0.199 4.538 4.340 -0.001 0.000 0.270 263 Q C -0.646 175.062 176.000 -0.486 0.000 1.020 263 Q CA -0.563 54.920 55.803 -0.533 0.000 0.785 263 Q CB 1.118 29.361 28.738 -0.825 0.000 1.259 263 Q HN 0.417 nan 8.270 nan 0.000 0.452 264 E N 2.251 122.336 120.200 -0.191 0.000 2.344 264 E HA 0.087 4.436 4.350 -0.001 0.000 0.270 264 E C -0.708 175.889 176.600 -0.003 0.000 1.021 264 E CA 0.201 56.557 56.400 -0.073 0.000 0.887 264 E CB 0.832 30.510 29.700 -0.037 0.000 0.997 264 E HN 0.432 nan 8.360 nan 0.000 0.429 265 E N 2.957 123.219 120.200 0.104 0.000 2.234 265 E HA 0.121 4.470 4.350 -0.001 0.000 0.266 265 E C -1.269 175.389 176.600 0.096 0.000 0.877 265 E CA -0.619 55.887 56.400 0.178 0.000 0.758 265 E CB 1.653 31.586 29.700 0.389 0.000 1.170 265 E HN 0.344 nan 8.360 nan 0.000 0.415 266 Q N 2.924 122.761 119.800 0.061 0.000 2.296 266 Q HA 0.144 4.483 4.340 -0.001 0.000 0.257 266 Q C -1.094 174.920 176.000 0.022 0.000 0.942 266 Q CA -0.143 55.675 55.803 0.026 0.000 0.939 266 Q CB 0.814 29.561 28.738 0.017 0.000 1.198 266 Q HN 0.353 nan 8.270 nan 0.000 0.429 267 Q N 1.917 121.718 119.800 0.001 0.000 2.375 267 Q HA 0.553 4.893 4.340 -0.001 0.000 0.271 267 Q C -1.056 174.929 176.000 -0.023 0.000 1.074 267 Q CA -0.956 54.844 55.803 -0.004 0.000 0.808 267 Q CB 1.995 30.736 28.738 0.005 0.000 1.327 267 Q HN 0.385 nan 8.270 nan 0.000 0.441 268 T N 1.754 116.308 114.554 -0.001 0.000 2.779 268 T HA 0.373 4.723 4.350 -0.001 0.000 0.280 268 T C -0.448 174.274 174.700 0.037 0.000 0.987 268 T CA -0.836 61.273 62.100 0.015 0.000 0.966 268 T CB 1.119 70.001 68.868 0.022 0.000 0.933 268 T HN 0.312 nan 8.240 nan 0.000 0.442 269 K N 2.913 123.356 120.400 0.073 0.000 2.172 269 K HA 0.344 4.663 4.320 -0.001 0.000 0.276 269 K C 0.125 176.798 176.600 0.122 0.000 1.013 269 K CA -0.983 55.360 56.287 0.095 0.000 0.913 269 K CB 0.764 33.334 32.500 0.116 0.000 1.055 269 K HN 0.411 nan 8.250 nan 0.000 0.461 270 Q N 2.824 122.693 119.800 0.115 0.000 2.230 270 Q HA 0.303 4.643 4.340 -0.001 0.000 0.248 270 Q C -2.213 173.874 176.000 0.146 0.000 0.915 270 Q CA -2.287 53.578 55.803 0.103 0.000 0.900 270 Q CB 0.530 29.307 28.738 0.065 0.000 1.229 270 Q HN 0.434 nan 8.270 nan 0.000 0.439 271 P HA 0.067 nan 4.420 nan 0.000 0.270 271 P C -0.151 177.088 177.300 -0.102 0.000 1.223 271 P CA -0.184 62.886 63.100 -0.050 0.000 0.785 271 P CB 0.649 32.307 31.700 -0.070 0.000 0.923 272 L N 1.294 122.347 121.223 -0.284 0.000 2.483 272 L HA 0.121 4.461 4.340 -0.001 0.000 0.276 272 L C 1.257 178.060 176.870 -0.112 0.000 1.213 272 L CA 0.603 55.334 54.840 -0.182 0.000 0.843 272 L CB -0.300 41.607 42.059 -0.253 0.000 1.107 272 L HN 0.511 nan 8.230 nan 0.000 0.487 273 Q N 1.163 120.932 119.800 -0.052 0.000 2.511 273 Q HA 0.347 4.686 4.340 -0.001 0.000 0.289 273 Q C -0.951 175.046 176.000 -0.004 0.000 1.021 273 Q CA -0.902 54.884 55.803 -0.028 0.000 0.785 273 Q CB 1.601 30.327 28.738 -0.019 0.000 1.472 273 Q HN 0.442 nan 8.270 nan 0.000 0.411 274 S N -0.527 115.176 115.700 0.006 0.000 2.626 274 S HA 0.314 4.784 4.470 -0.001 0.000 0.303 274 S C 1.081 175.686 174.600 0.008 0.000 1.256 274 S CA 1.904 60.112 58.200 0.013 0.000 1.069 274 S CB -0.688 62.520 63.200 0.013 0.000 0.807 274 S HN 1.233 nan 8.310 nan 0.000 0.500 275 G N 4.393 113.198 108.800 0.008 0.000 2.259 275 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 275 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 275 G C -0.296 174.608 174.900 0.006 0.000 1.001 275 G CA 0.000 45.104 45.100 0.006 0.000 0.627 275 G HN 0.681 nan 8.290 nan 0.000 0.501 276 D N 1.351 121.755 120.400 0.007 0.000 2.382 276 D HA 0.510 5.150 4.640 -0.001 0.000 0.245 276 D C 0.901 177.205 176.300 0.005 0.000 1.120 276 D CA 0.202 54.206 54.000 0.007 0.000 0.890 276 D CB 0.625 41.428 40.800 0.006 0.000 1.201 276 D HN 0.453 nan 8.370 nan 0.000 0.433 277 R N 0.484 120.985 120.500 0.001 0.000 2.407 277 R HA 0.618 4.958 4.340 -0.001 0.000 0.303 277 R C -0.404 175.886 176.300 -0.016 0.000 0.981 277 R CA -0.968 55.128 56.100 -0.007 0.000 0.905 277 R CB 1.596 31.890 30.300 -0.009 0.000 1.099 277 R HN 0.264 nan 8.270 nan 0.000 0.459 278 V N -0.175 119.722 119.914 -0.027 0.000 3.007 278 V HA 0.616 4.735 4.120 -0.001 0.000 0.311 278 V C -0.301 175.734 176.094 -0.099 0.000 1.120 278 V CA -1.103 61.172 62.300 -0.042 0.000 0.980 278 V CB 1.953 33.773 31.823 -0.004 0.000 1.033 278 V HN 0.627 nan 8.190 nan 0.000 0.429 279 I N 2.824 123.298 120.570 -0.161 0.000 2.385 279 I HA 0.750 4.920 4.170 -0.001 0.000 0.294 279 I C 0.514 176.536 176.117 -0.159 0.000 0.988 279 I CA -0.467 60.666 61.300 -0.278 0.000 1.265 279 I CB 1.712 39.388 38.000 -0.541 0.000 1.388 279 I HN 0.964 nan 8.210 nan 0.000 0.480 280 A N 6.944 129.698 122.820 -0.111 0.000 2.318 280 A HA 0.701 5.021 4.320 -0.001 0.000 0.317 280 A C -1.094 176.478 177.584 -0.021 0.000 1.159 280 A CA -0.470 51.571 52.037 0.007 0.000 0.799 280 A CB 1.220 20.312 19.000 0.153 0.000 1.194 280 A HN 0.574 nan 8.150 nan 0.000 0.479 281 L N 3.911 125.135 121.223 0.003 0.000 2.298 281 L HA 0.658 4.997 4.340 -0.001 0.000 0.284 281 L C -1.089 175.831 176.870 0.083 0.000 1.013 281 L CA -0.271 54.573 54.840 0.007 0.000 0.824 281 L CB 1.551 43.603 42.059 -0.012 0.000 1.221 281 L HN 0.351 nan 8.230 nan 0.000 0.418 282 V N 5.313 125.278 119.914 0.086 0.000 2.328 282 V HA 0.467 4.587 4.120 -0.001 0.000 0.278 282 V C -0.312 175.862 176.094 0.135 0.000 1.021 282 V CA -0.530 61.842 62.300 0.120 0.000 0.838 282 V CB 1.139 33.006 31.823 0.074 0.000 0.999 282 V HN 0.865 nan 8.190 nan 0.000 0.447 283 N N 3.824 122.640 118.700 0.193 0.000 2.372 283 N HA 0.290 5.029 4.740 -0.001 0.000 0.285 283 N C -0.538 175.088 175.510 0.194 0.000 1.008 283 N CA -0.493 52.681 53.050 0.207 0.000 0.880 283 N CB 1.350 39.953 38.487 0.192 0.000 1.239 283 N HN 0.563 nan 8.380 nan 0.000 0.484 284 N N 3.664 122.447 118.700 0.138 0.000 2.442 284 N HA 0.113 4.852 4.740 -0.001 0.000 0.265 284 N C 0.585 176.149 175.510 0.091 0.000 1.138 284 N CA 0.060 53.177 53.050 0.112 0.000 0.956 284 N CB 0.481 38.997 38.487 0.048 0.000 1.067 284 N HN 0.655 nan 8.380 nan 0.000 0.474 285 L N 2.288 123.566 121.223 0.093 0.000 2.552 285 L HA 0.173 4.513 4.340 -0.001 0.000 0.227 285 L C 1.425 178.322 176.870 0.045 0.000 1.146 285 L CA 0.770 55.640 54.840 0.050 0.000 0.858 285 L CB -0.124 41.945 42.059 0.017 0.000 0.969 285 L HN 0.861 nan 8.230 nan 0.000 0.451 286 G N -1.500 107.329 108.800 0.047 0.000 3.859 286 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.198 286 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.198 286 G C 0.526 175.444 174.900 0.031 0.000 0.972 286 G CA 0.227 45.350 45.100 0.038 0.000 0.882 286 G HN 0.169 nan 8.290 nan 0.000 0.364 287 A N 0.818 123.659 122.820 0.035 0.000 2.605 287 A HA 0.647 4.966 4.320 -0.001 0.000 0.292 287 A C 0.390 177.994 177.584 0.034 0.000 1.055 287 A CA 0.687 52.741 52.037 0.029 0.000 0.969 287 A CB 0.217 19.231 19.000 0.024 0.000 1.236 287 A HN 0.312 nan 8.150 nan 0.000 0.534 288 T N 3.267 117.850 114.554 0.048 0.000 2.817 288 T HA 0.451 4.800 4.350 -0.001 0.000 0.293 288 T C -2.626 172.094 174.700 0.033 0.000 0.964 288 T CA -0.787 61.346 62.100 0.055 0.000 1.085 288 T CB 1.014 69.943 68.868 0.102 0.000 0.921 288 T HN 0.135 nan 8.240 nan 0.000 0.502 289 P HA 0.065 nan 4.420 nan 0.000 0.266 289 P C 0.828 178.143 177.300 0.025 0.000 1.195 289 P CA -0.422 62.696 63.100 0.031 0.000 0.768 289 P CB 0.498 32.221 31.700 0.039 0.000 0.838 290 L N 3.455 124.698 121.223 0.034 0.000 2.093 290 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 290 L C 2.095 179.022 176.870 0.095 0.000 1.085 290 L CA 2.218 57.075 54.840 0.028 0.000 0.755 290 L CB -1.316 40.779 42.059 0.059 0.000 0.904 290 L HN 0.414 nan 8.230 nan 0.000 0.435 291 S N -0.835 114.951 115.700 0.143 0.000 2.380 291 S HA -0.304 4.166 4.470 -0.001 0.000 0.229 291 S C 1.790 176.477 174.600 0.145 0.000 1.043 291 S CA 1.734 60.046 58.200 0.186 0.000 1.038 291 S CB -0.929 62.335 63.200 0.107 0.000 0.872 291 S HN 0.678 nan 8.310 nan 0.000 0.456 292 E N 1.273 121.508 120.200 0.059 0.000 2.150 292 E HA 0.014 4.363 4.350 -0.001 0.000 0.193 292 E C 2.108 178.656 176.600 -0.086 0.000 0.985 292 E CA 1.032 57.435 56.400 0.005 0.000 0.814 292 E CB -0.394 29.306 29.700 0.000 0.000 0.752 292 E HN 0.521 nan 8.360 nan 0.000 0.466 293 L N -0.087 121.059 121.223 -0.129 0.000 2.083 293 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 293 L C 2.158 178.923 176.870 -0.175 0.000 1.083 293 L CA 1.243 55.941 54.840 -0.238 0.000 0.752 293 L CB -0.464 41.441 42.059 -0.256 0.000 0.899 293 L HN 0.194 nan 8.230 nan 0.000 0.433 294 Y N -0.190 120.109 120.300 -0.002 0.000 2.352 294 Y HA -0.147 4.402 4.550 -0.001 0.000 0.292 294 Y C 2.548 178.476 175.900 0.048 0.000 1.136 294 Y CA 0.908 59.039 58.100 0.052 0.000 1.227 294 Y CB -0.553 37.929 38.460 0.036 0.000 0.991 294 Y HN 0.151 nan 8.280 nan 0.000 0.545 295 G N -0.673 108.205 108.800 0.130 0.000 2.394 295 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.215 295 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.215 295 G C 1.721 176.623 174.900 0.002 0.000 1.165 295 G CA 1.083 46.219 45.100 0.060 0.000 0.784 295 G HN 0.246 nan 8.290 nan 0.000 0.535 296 V N -0.115 119.748 119.914 -0.086 0.000 2.295 296 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 296 V C 2.287 178.370 176.094 -0.019 0.000 1.049 296 V CA 1.778 63.989 62.300 -0.148 0.000 1.024 296 V CB -0.682 30.846 31.823 -0.492 0.000 0.648 296 V HN 0.452 nan 8.190 nan 0.000 0.447 297 Y N 1.622 121.876 120.300 -0.076 0.000 2.181 297 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 297 Y C 2.499 178.396 175.900 -0.006 0.000 1.146 297 Y CA 2.043 60.127 58.100 -0.026 0.000 1.164 297 Y CB -0.560 37.900 38.460 -0.000 0.000 0.982 297 Y HN 0.380 nan 8.280 nan 0.000 0.515 298 N N 0.073 118.778 118.700 0.007 0.000 2.036 298 N HA -0.270 4.469 4.740 -0.001 0.000 0.195 298 N C 1.994 177.415 175.510 -0.149 0.000 1.037 298 N CA 1.828 54.834 53.050 -0.073 0.000 0.855 298 N CB -0.296 38.198 38.487 0.011 0.000 1.033 298 N HN 0.162 nan 8.380 nan 0.000 0.423 299 R N 0.104 120.538 120.500 -0.109 0.000 2.092 299 R HA 0.023 4.362 4.340 -0.001 0.000 0.231 299 R C 2.007 178.190 176.300 -0.195 0.000 1.119 299 R CA 0.827 56.855 56.100 -0.120 0.000 0.970 299 R CB -1.071 29.195 30.300 -0.057 0.000 0.864 299 R HN 0.392 nan 8.270 nan 0.000 0.440 300 L N 0.631 121.734 121.223 -0.200 0.000 2.042 300 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 300 L C 2.020 178.677 176.870 -0.355 0.000 1.076 300 L CA 2.668 57.365 54.840 -0.238 0.000 0.749 300 L CB -1.188 40.792 42.059 -0.130 0.000 0.893 300 L HN 0.520 nan 8.230 nan 0.000 0.432 301 T N -5.102 109.184 114.554 -0.446 0.000 2.746 301 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 301 T C 1.776 176.309 174.700 -0.278 0.000 1.039 301 T CA 1.745 63.601 62.100 -0.406 0.000 1.142 301 T CB -1.156 67.435 68.868 -0.461 0.000 0.866 301 T HN 0.375 nan 8.240 nan 0.000 0.444 302 T N 1.776 116.176 114.554 -0.256 0.000 2.708 302 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 302 T C 2.231 176.773 174.700 -0.264 0.000 1.037 302 T CA 0.886 62.862 62.100 -0.206 0.000 1.146 302 T CB -0.178 68.591 68.868 -0.164 0.000 0.865 302 T HN 0.245 nan 8.240 nan 0.000 0.435 303 R N 0.731 120.988 120.500 -0.405 0.000 2.092 303 R HA 0.060 4.399 4.340 -0.001 0.000 0.231 303 R C 2.716 178.618 176.300 -0.664 0.000 1.119 303 R CA 0.664 56.363 56.100 -0.668 0.000 0.970 303 R CB -1.543 28.061 30.300 -1.160 0.000 0.864 303 R HN 0.423 nan 8.270 nan 0.000 0.440 304 C N 0.860 119.872 119.300 -0.481 0.000 2.432 304 C HA -0.069 4.391 4.460 -0.001 0.000 0.277 304 C C 2.810 177.745 174.990 -0.091 0.000 1.249 304 C CA 0.500 59.422 59.018 -0.160 0.000 1.725 304 C CB -0.685 27.008 27.740 -0.078 0.000 2.028 304 C HN 0.500 nan 8.230 nan 0.000 0.477 305 Q N 0.844 120.569 119.800 -0.125 0.000 2.061 305 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 305 Q C 2.142 178.106 176.000 -0.060 0.000 0.984 305 Q CA 1.889 57.644 55.803 -0.080 0.000 0.846 305 Q CB -0.409 28.276 28.738 -0.089 0.000 0.902 305 Q HN 0.714 nan 8.270 nan 0.000 0.421 306 Q N -0.722 119.027 119.800 -0.084 0.000 2.170 306 Q HA -0.081 4.258 4.340 -0.001 0.000 0.203 306 Q C 1.828 177.824 176.000 -0.006 0.000 0.976 306 Q CA 1.314 57.086 55.803 -0.052 0.000 0.858 306 Q CB -0.080 28.615 28.738 -0.073 0.000 0.907 306 Q HN 0.425 nan 8.270 nan 0.000 0.433 307 A N -0.047 122.788 122.820 0.024 0.000 2.123 307 A HA 0.250 4.569 4.320 -0.001 0.000 0.214 307 A C 1.487 179.106 177.584 0.057 0.000 1.152 307 A CA 0.858 52.952 52.037 0.096 0.000 0.728 307 A CB -0.169 18.991 19.000 0.267 0.000 0.814 307 A HN 0.445 nan 8.150 nan 0.000 0.464 308 G N -1.091 107.726 108.800 0.029 0.000 2.142 308 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.225 308 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.225 308 G C -0.164 174.749 174.900 0.023 0.000 1.015 308 G CA 0.138 45.249 45.100 0.017 0.000 0.716 308 G HN 0.435 nan 8.290 nan 0.000 0.508 309 L N 1.086 122.330 121.223 0.034 0.000 2.282 309 L HA 0.539 4.879 4.340 -0.001 0.000 0.288 309 L C 0.218 177.095 176.870 0.010 0.000 1.033 309 L CA -0.585 54.276 54.840 0.036 0.000 0.807 309 L CB 1.780 43.891 42.059 0.086 0.000 1.209 309 L HN 0.092 nan 8.230 nan 0.000 0.423 310 T N 4.461 119.017 114.554 0.004 0.000 2.743 310 T HA 0.466 4.815 4.350 -0.001 0.000 0.292 310 T C 0.246 174.942 174.700 -0.007 0.000 0.972 310 T CA -0.279 61.817 62.100 -0.006 0.000 0.967 310 T CB 0.642 69.506 68.868 -0.006 0.000 0.926 310 T HN 0.288 nan 8.240 nan 0.000 0.459 311 I N 3.872 124.438 120.570 -0.006 0.000 2.363 311 I HA 0.132 4.302 4.170 -0.001 0.000 0.292 311 I C 1.373 177.490 176.117 -0.001 0.000 1.075 311 I CA -0.222 61.082 61.300 0.006 0.000 1.333 311 I CB 0.830 38.858 38.000 0.046 0.000 1.415 311 I HN 0.647 nan 8.210 nan 0.000 0.502 312 E N 5.786 125.960 120.200 -0.043 0.000 2.216 312 E HA 0.157 4.507 4.350 -0.001 0.000 0.192 312 E C 0.343 176.892 176.600 -0.084 0.000 0.973 312 E CA 0.552 56.920 56.400 -0.054 0.000 0.851 312 E CB 0.543 30.204 29.700 -0.065 0.000 0.804 312 E HN 0.515 nan 8.360 nan 0.000 0.477 313 R N 0.735 121.139 120.500 -0.160 0.000 2.739 313 R HA 0.394 4.734 4.340 -0.001 0.000 0.271 313 R C -0.710 175.452 176.300 -0.230 0.000 1.010 313 R CA -0.723 55.237 56.100 -0.233 0.000 0.897 313 R CB 1.417 31.400 30.300 -0.529 0.000 1.236 313 R HN 0.134 nan 8.270 nan 0.000 0.466 314 N N -0.175 118.410 118.700 -0.192 0.000 2.494 314 N HA 0.567 5.307 4.740 -0.001 0.000 0.270 314 N C -1.484 173.945 175.510 -0.135 0.000 1.285 314 N CA -0.829 52.108 53.050 -0.188 0.000 0.812 314 N CB 1.742 40.055 38.487 -0.289 0.000 1.557 314 N HN 0.414 nan 8.380 nan 0.000 0.487 315 L N 0.985 122.132 121.223 -0.126 0.000 2.410 315 L HA 0.602 4.942 4.340 -0.001 0.000 0.270 315 L C -1.052 175.782 176.870 -0.061 0.000 0.983 315 L CA -0.837 53.953 54.840 -0.083 0.000 0.822 315 L CB 1.724 43.645 42.059 -0.231 0.000 1.285 315 L HN 0.581 nan 8.230 nan 0.000 0.409 316 I N 2.549 123.129 120.570 0.018 0.000 2.468 316 I HA 0.769 4.938 4.170 -0.001 0.000 0.285 316 I C 0.258 176.456 176.117 0.135 0.000 1.039 316 I CA -0.295 60.983 61.300 -0.038 0.000 1.074 316 I CB 1.799 39.576 38.000 -0.372 0.000 1.228 316 I HN 0.787 nan 8.210 nan 0.000 0.436 317 G N 4.235 113.156 108.800 0.202 0.000 2.368 317 G HA2 0.423 4.382 3.960 -0.001 0.000 0.269 317 G HA3 0.423 4.382 3.960 -0.001 0.000 0.269 317 G C -1.704 173.188 174.900 -0.013 0.000 1.291 317 G CA -0.137 44.987 45.100 0.039 0.000 0.903 317 G HN 0.663 nan 8.290 nan 0.000 0.483 318 A N -0.163 122.505 122.820 -0.252 0.000 2.798 318 A HA 0.691 5.010 4.320 -0.001 0.000 0.316 318 A C 0.082 177.471 177.584 -0.325 0.000 1.506 318 A CA -0.244 51.684 52.037 -0.181 0.000 1.162 318 A CB -0.513 18.407 19.000 -0.133 0.000 1.138 318 A HN 0.693 nan 8.150 nan 0.000 0.532 319 Y N 0.363 120.729 120.300 0.110 0.000 2.524 319 Y HA 0.180 4.729 4.550 -0.000 0.000 0.270 319 Y C 1.131 177.141 175.900 0.183 0.000 1.094 319 Y CA 0.087 58.303 58.100 0.193 0.000 1.276 319 Y CB 0.863 39.450 38.460 0.210 0.000 1.130 319 Y HN 0.579 nan 8.280 nan 0.000 0.536 320 C N 2.562 121.994 119.300 0.221 0.000 2.949 320 C HA 0.519 4.979 4.460 -0.001 0.000 0.306 320 C C 0.322 175.352 174.990 0.066 0.000 1.045 320 C CA -0.565 58.527 59.018 0.124 0.000 1.414 320 C CB -1.483 26.310 27.740 0.089 0.000 1.854 320 C HN 0.446 nan 8.230 nan 0.000 0.487 321 T N 1.229 115.816 114.554 0.056 0.000 2.862 321 T HA 0.631 4.981 4.350 -0.001 0.000 0.276 321 T C 0.082 174.809 174.700 0.046 0.000 0.974 321 T CA -0.472 61.657 62.100 0.048 0.000 0.966 321 T CB 1.632 70.528 68.868 0.047 0.000 1.072 321 T HN 0.640 nan 8.240 nan 0.000 0.538 322 S N 1.070 116.808 115.700 0.063 0.000 2.389 322 S HA 0.474 4.944 4.470 -0.001 0.000 0.201 322 S C 0.667 175.386 174.600 0.200 0.000 1.422 322 S CA -0.757 57.512 58.200 0.114 0.000 1.216 322 S CB -1.347 61.846 63.200 -0.011 0.000 1.130 322 S HN 0.848 nan 8.310 nan 0.000 0.465 323 L N 1.898 123.264 121.223 0.239 0.000 4.368 323 L HA -0.339 4.001 4.340 -0.001 0.000 0.053 323 L C 1.119 178.039 176.870 0.082 0.000 3.514 323 L CA 2.055 56.976 54.840 0.135 0.000 1.392 323 L CB -0.710 41.416 42.059 0.112 0.000 3.062 323 L HN 0.700 nan 8.230 nan 0.000 0.818 324 D N -0.403 120.039 120.400 0.071 0.000 2.559 324 D HA 0.188 4.827 4.640 -0.001 0.000 0.234 324 D C 0.436 176.763 176.300 0.046 0.000 1.226 324 D CA -0.209 53.819 54.000 0.046 0.000 0.830 324 D CB -0.028 40.790 40.800 0.031 0.000 1.028 324 D HN 0.458 nan 8.370 nan 0.000 0.492 325 M N 1.238 120.872 119.600 0.057 0.000 2.260 325 M HA 0.052 4.531 4.480 -0.001 0.000 0.348 325 M C -0.688 175.627 176.300 0.026 0.000 1.342 325 M CA 0.592 55.916 55.300 0.040 0.000 1.040 325 M CB 0.471 33.092 32.600 0.036 0.000 1.810 325 M HN -0.178 nan 8.290 nan 0.000 0.453 326 T N 5.236 119.797 114.554 0.012 0.000 2.739 326 T HA 0.647 4.997 4.350 -0.001 0.000 0.298 326 T C 0.184 174.877 174.700 -0.011 0.000 0.929 326 T CA 0.136 62.239 62.100 0.005 0.000 1.014 326 T CB 0.299 69.161 68.868 -0.010 0.000 0.914 326 T HN 0.950 nan 8.240 nan 0.000 0.509 327 G N 2.511 111.326 108.800 0.026 0.000 2.324 327 G HA2 0.496 4.455 3.960 -0.001 0.000 0.293 327 G HA3 0.496 4.455 3.960 -0.001 0.000 0.293 327 G C -1.931 173.040 174.900 0.118 0.000 1.297 327 G CA -0.941 44.160 45.100 0.002 0.000 0.853 327 G HN 0.692 nan 8.290 nan 0.000 0.535 328 F N -0.876 119.072 119.950 -0.003 0.000 2.686 328 F HA 0.901 5.428 4.527 -0.001 0.000 0.311 328 F C -0.240 175.566 175.800 0.011 0.000 1.128 328 F CA -0.693 57.315 58.000 0.012 0.000 0.946 328 F CB 1.618 40.635 39.000 0.029 0.000 1.336 328 F HN 1.126 nan 8.300 nan 0.000 0.457 329 S N 1.089 116.908 115.700 0.197 0.000 2.634 329 S HA 0.877 5.347 4.470 -0.001 0.000 0.296 329 S C -1.279 173.464 174.600 0.238 0.000 1.104 329 S CA -0.765 57.482 58.200 0.079 0.000 0.920 329 S CB 1.986 65.187 63.200 0.003 0.000 1.111 329 S HN 0.765 nan 8.310 nan 0.000 0.493 330 I N 1.200 121.867 120.570 0.162 0.000 2.509 330 I HA 0.480 4.650 4.170 -0.001 0.000 0.293 330 I C -0.583 175.594 176.117 0.100 0.000 1.020 330 I CA -0.338 61.069 61.300 0.178 0.000 1.088 330 I CB 2.499 40.633 38.000 0.223 0.000 1.267 330 I HN 0.662 nan 8.210 nan 0.000 0.430 331 T N 6.880 121.488 114.554 0.090 0.000 2.841 331 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 331 T C -0.580 174.155 174.700 0.058 0.000 0.991 331 T CA -0.476 61.658 62.100 0.057 0.000 0.966 331 T CB 1.106 69.991 68.868 0.028 0.000 0.962 331 T HN 0.253 nan 8.240 nan 0.000 0.438 332 L N 3.997 125.264 121.223 0.072 0.000 2.349 332 L HA 0.651 4.991 4.340 -0.001 0.000 0.278 332 L C -1.062 175.860 176.870 0.086 0.000 0.996 332 L CA -1.111 53.768 54.840 0.066 0.000 0.825 332 L CB 1.739 43.840 42.059 0.069 0.000 1.243 332 L HN 0.371 nan 8.230 nan 0.000 0.412 333 L N 4.430 125.665 121.223 0.021 0.000 2.319 333 L HA 0.413 4.753 4.340 -0.001 0.000 0.281 333 L C -0.051 176.821 176.870 0.003 0.000 1.005 333 L CA -0.256 54.592 54.840 0.013 0.000 0.828 333 L CB 1.387 43.420 42.059 -0.044 0.000 1.227 333 L HN 0.451 nan 8.230 nan 0.000 0.415 334 K N 4.369 124.795 120.400 0.044 0.000 2.451 334 K HA 0.468 4.787 4.320 -0.001 0.000 0.280 334 K C -0.748 175.854 176.600 0.003 0.000 1.020 334 K CA -0.011 56.291 56.287 0.026 0.000 1.008 334 K CB 0.495 33.027 32.500 0.053 0.000 0.917 334 K HN 0.631 nan 8.250 nan 0.000 0.478 335 V N 0.195 120.105 119.914 -0.008 0.000 3.160 335 V HA 0.588 4.708 4.120 -0.001 0.000 0.310 335 V C -1.214 174.881 176.094 0.002 0.000 1.181 335 V CA -0.948 61.348 62.300 -0.007 0.000 1.047 335 V CB 1.987 33.789 31.823 -0.034 0.000 1.068 335 V HN 0.949 nan 8.190 nan 0.000 0.441 336 D N -0.935 119.472 120.400 0.013 0.000 2.727 336 D HA 0.460 5.100 4.640 -0.001 0.000 0.264 336 D C 0.322 176.636 176.300 0.024 0.000 1.101 336 D CA -0.412 53.597 54.000 0.016 0.000 1.122 336 D CB 0.484 41.295 40.800 0.018 0.000 1.390 336 D HN 0.356 nan 8.370 nan 0.000 0.606 337 D N -0.439 119.976 120.400 0.025 0.000 2.104 337 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 337 D C 1.535 177.862 176.300 0.045 0.000 0.994 337 D CA 1.475 55.495 54.000 0.033 0.000 0.830 337 D CB -0.085 40.731 40.800 0.027 0.000 0.959 337 D HN 0.454 nan 8.370 nan 0.000 0.452 338 E N -0.058 120.167 120.200 0.041 0.000 2.085 338 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 338 E C 2.164 178.803 176.600 0.065 0.000 0.994 338 E CA 1.335 57.764 56.400 0.047 0.000 0.801 338 E CB -0.474 29.248 29.700 0.036 0.000 0.743 338 E HN 0.228 nan 8.360 nan 0.000 0.453 339 T N 0.783 115.376 114.554 0.065 0.000 2.821 339 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 339 T C 1.872 176.658 174.700 0.144 0.000 1.046 339 T CA 0.769 62.924 62.100 0.092 0.000 1.139 339 T CB -0.192 68.714 68.868 0.064 0.000 0.871 339 T HN 0.059 nan 8.240 nan 0.000 0.454 340 L N 0.771 122.063 121.223 0.115 0.000 2.093 340 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 340 L C 3.076 180.064 176.870 0.196 0.000 1.085 340 L CA 1.046 55.979 54.840 0.155 0.000 0.755 340 L CB -0.685 41.423 42.059 0.082 0.000 0.904 340 L HN 0.246 nan 8.230 nan 0.000 0.435 341 A N 0.218 123.118 122.820 0.133 0.000 1.908 341 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 341 A C 2.243 179.908 177.584 0.135 0.000 1.181 341 A CA 1.527 53.634 52.037 0.117 0.000 0.627 341 A CB -0.684 18.363 19.000 0.078 0.000 0.818 341 A HN 0.372 nan 8.150 nan 0.000 0.445 342 L N -1.960 119.350 121.223 0.145 0.000 2.093 342 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 342 L C 2.593 179.575 176.870 0.187 0.000 1.085 342 L CA 1.077 55.997 54.840 0.133 0.000 0.755 342 L CB -0.463 41.668 42.059 0.120 0.000 0.904 342 L HN 0.762 nan 8.230 nan 0.000 0.435 343 W N 1.722 123.079 121.300 0.095 0.000 2.355 343 W HA -0.231 4.428 4.660 -0.001 0.000 0.309 343 W C 1.786 178.472 176.519 0.278 0.000 1.206 343 W CA 1.726 59.168 57.345 0.162 0.000 1.284 343 W CB -0.036 29.485 29.460 0.102 0.000 1.145 343 W HN 0.249 nan 8.180 nan 0.000 0.502 344 D N 0.683 121.246 120.400 0.272 0.000 2.269 344 D HA 0.012 4.652 4.640 -0.001 0.000 0.208 344 D C 1.046 177.472 176.300 0.211 0.000 0.963 344 D CA 0.901 55.016 54.000 0.192 0.000 0.864 344 D CB -0.551 40.338 40.800 0.148 0.000 0.936 344 D HN -0.040 nan 8.370 nan 0.000 0.505 345 A N 1.758 124.659 122.820 0.135 0.000 2.507 345 A HA 0.213 4.533 4.320 -0.001 0.000 0.235 345 A C -2.135 175.437 177.584 -0.020 0.000 1.070 345 A CA -0.709 51.364 52.037 0.058 0.000 0.768 345 A CB -0.308 18.701 19.000 0.014 0.000 1.011 345 A HN -0.050 nan 8.150 nan 0.000 0.502 346 P HA 0.266 nan 4.420 nan 0.000 0.268 346 P C -0.696 176.295 177.300 -0.515 0.000 1.208 346 P CA 0.128 63.080 63.100 -0.247 0.000 0.777 346 P CB 0.681 32.331 31.700 -0.083 0.000 0.875 347 V N 3.733 123.095 119.914 -0.919 0.000 2.777 347 V HA 0.376 4.496 4.120 -0.001 0.000 0.306 347 V C -1.549 173.946 176.094 -0.998 0.000 1.112 347 V CA -0.428 61.352 62.300 -0.867 0.000 0.917 347 V CB 1.681 32.895 31.823 -1.016 0.000 1.018 347 V HN 0.551 nan 8.190 nan 0.000 0.426 348 H N 4.890 123.819 119.070 -0.235 0.000 2.716 348 H HA 0.489 5.045 4.556 -0.001 0.000 0.260 348 H C -0.147 175.109 175.328 -0.120 0.000 1.280 348 H CA 0.184 56.143 56.048 -0.149 0.000 1.506 348 H CB 1.451 31.158 29.762 -0.093 0.000 1.514 348 H HN 0.847 nan 8.280 nan 0.000 0.502 349 T N -1.424 113.091 114.554 -0.065 0.000 2.916 349 T HA 0.304 4.654 4.350 -0.001 0.000 0.292 349 T C -2.000 172.623 174.700 -0.129 0.000 1.064 349 T CA -2.268 59.782 62.100 -0.084 0.000 1.011 349 T CB 2.746 71.577 68.868 -0.062 0.000 1.152 349 T HN -0.081 nan 8.240 nan 0.000 0.510 350 P HA 0.004 nan 4.420 nan 0.000 0.216 350 P C 1.145 178.344 177.300 -0.168 0.000 1.150 350 P CA 1.479 64.361 63.100 -0.364 0.000 0.843 350 P CB -0.123 31.148 31.700 -0.715 0.000 0.787 351 A N -2.409 120.302 122.820 -0.182 0.000 2.343 351 A HA 0.298 4.617 4.320 -0.001 0.000 0.223 351 A C 0.649 178.309 177.584 0.127 0.000 1.214 351 A CA 0.273 52.248 52.037 -0.104 0.000 0.900 351 A CB 0.040 18.822 19.000 -0.365 0.000 0.942 351 A HN 0.112 nan 8.150 nan 0.000 0.507 352 L N 0.251 121.516 121.223 0.070 0.000 2.580 352 L HA 0.369 4.709 4.340 -0.001 0.000 0.266 352 L C -1.537 175.220 176.870 -0.188 0.000 0.955 352 L CA -0.513 54.343 54.840 0.025 0.000 0.886 352 L CB 2.185 44.212 42.059 -0.054 0.000 1.263 352 L HN 0.279 nan 8.230 nan 0.000 0.406 353 N N 3.598 122.245 118.700 -0.088 0.000 2.500 353 N HA 0.654 5.393 4.740 -0.001 0.000 0.291 353 N C -1.591 173.969 175.510 0.083 0.000 1.092 353 N CA -0.435 52.553 53.050 -0.104 0.000 0.890 353 N CB 1.433 39.959 38.487 0.065 0.000 1.466 353 N HN 0.457 nan 8.380 nan 0.000 0.507 354 W N 3.131 124.310 121.300 -0.201 0.000 3.005 354 W HA 0.817 5.476 4.660 -0.001 0.000 0.343 354 W C 0.019 176.418 176.519 -0.200 0.000 1.243 354 W CA -0.465 56.794 57.345 -0.143 0.000 1.186 354 W CB 0.050 29.440 29.460 -0.117 0.000 1.453 354 W HN 0.735 nan 8.180 nan 0.000 0.575 355 G N 1.419 110.378 108.800 0.265 0.000 2.795 355 G HA2 0.058 4.018 3.960 -0.001 0.000 0.664 355 G HA3 0.058 4.018 3.960 -0.001 0.000 0.664 355 G C -0.334 174.693 174.900 0.211 0.000 1.381 355 G CA -0.347 44.863 45.100 0.183 0.000 0.853 355 G HN 1.114 nan 8.290 nan 0.000 0.545 356 K N 0.000 120.505 120.400 0.176 0.000 2.780 356 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 356 K CA 0.000 56.386 56.287 0.165 0.000 0.838 356 K CB 0.000 32.557 32.500 0.095 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543