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_C 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 ALGAXXXXXX 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 0.000 176.285 176.300 -0.025 0.000 2.045 10 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 10 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 11 V N 1.038 120.935 119.914 -0.028 0.000 2.332 11 V HA -0.111 4.007 4.120 -0.004 0.000 0.248 11 V C 2.360 178.436 176.094 -0.029 0.000 1.055 11 V CA 1.710 63.992 62.300 -0.029 0.000 1.038 11 V CB -1.074 30.728 31.823 -0.035 0.000 0.651 11 V HN 0.350 nan 8.190 nan 0.000 0.450 12 L N 0.089 121.293 121.223 -0.032 0.000 2.093 12 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 12 L C 2.499 179.356 176.870 -0.021 0.000 1.085 12 L CA 2.276 57.099 54.840 -0.028 0.000 0.755 12 L CB -0.607 41.433 42.059 -0.031 0.000 0.904 12 L HN 0.365 nan 8.230 nan 0.000 0.435 13 D N 0.130 120.517 120.400 -0.021 0.000 2.123 13 D HA -0.216 4.422 4.640 -0.004 0.000 0.196 13 D C 2.064 178.352 176.300 -0.021 0.000 0.992 13 D CA 1.346 55.334 54.000 -0.021 0.000 0.833 13 D CB 0.039 40.825 40.800 -0.022 0.000 0.954 13 D HN 0.473 nan 8.370 nan 0.000 0.455 14 E N 0.320 120.507 120.200 -0.021 0.000 2.046 14 E HA -0.135 4.212 4.350 -0.004 0.000 0.190 14 E C 2.205 178.794 176.600 -0.018 0.000 0.982 14 E CA 0.565 56.952 56.400 -0.021 0.000 0.800 14 E CB -0.102 29.585 29.700 -0.021 0.000 0.756 14 E HN 0.364 nan 8.360 nan 0.000 0.449 15 Q N 0.687 120.476 119.800 -0.018 0.000 2.077 15 Q HA -0.188 4.150 4.340 -0.004 0.000 0.206 15 Q C 2.342 178.339 176.000 -0.006 0.000 0.989 15 Q CA 1.243 57.038 55.803 -0.013 0.000 0.853 15 Q CB -0.193 28.535 28.738 -0.017 0.000 0.907 15 Q HN 0.289 nan 8.270 nan 0.000 0.418 16 L N 0.047 121.267 121.223 -0.006 0.000 2.027 16 L HA -0.174 4.163 4.340 -0.004 0.000 0.206 16 L C 2.546 179.415 176.870 -0.003 0.000 1.074 16 L CA 0.919 55.759 54.840 0.000 0.000 0.745 16 L CB -0.597 41.461 42.059 -0.002 0.000 0.898 16 L HN 0.241 nan 8.230 nan 0.000 0.433 17 A N 0.219 123.031 122.820 -0.013 0.000 1.917 17 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 17 A C 2.360 179.935 177.584 -0.016 0.000 1.182 17 A CA 1.948 53.974 52.037 -0.018 0.000 0.633 17 A CB -1.406 17.580 19.000 -0.024 0.000 0.819 17 A HN 0.489 nan 8.150 nan 0.000 0.448 18 G N -0.282 108.510 108.800 -0.014 0.000 2.440 18 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.218 18 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.218 18 G C 1.521 176.416 174.900 -0.008 0.000 1.154 18 G CA 1.277 46.367 45.100 -0.017 0.000 0.767 18 G HN 0.561 nan 8.290 nan 0.000 0.552 19 L N 1.184 122.420 121.223 0.022 0.000 2.005 19 L HA 0.185 4.523 4.340 -0.004 0.000 0.207 19 L C 3.098 180.018 176.870 0.082 0.000 1.072 19 L CA 2.280 57.169 54.840 0.081 0.000 0.744 19 L CB -0.651 41.452 42.059 0.073 0.000 0.895 19 L HN 0.218 nan 8.230 nan 0.000 0.433 20 A N -0.568 122.274 122.820 0.037 0.000 1.940 20 A HA -0.243 4.074 4.320 -0.004 0.000 0.219 20 A C 2.316 179.900 177.584 0.000 0.000 1.176 20 A CA 2.128 54.179 52.037 0.024 0.000 0.631 20 A CB -0.536 18.464 19.000 -0.000 0.000 0.814 20 A HN 0.562 nan 8.150 nan 0.000 0.446 21 K N -0.625 119.759 120.400 -0.026 0.000 2.167 21 K HA 0.126 4.444 4.320 -0.004 0.000 0.203 21 K C 2.230 178.767 176.600 -0.105 0.000 1.052 21 K CA 0.814 57.070 56.287 -0.052 0.000 0.956 21 K CB -0.215 32.255 32.500 -0.049 0.000 0.735 21 K HN 0.411 nan 8.250 nan 0.000 0.451 22 A N 1.180 123.901 122.820 -0.166 0.000 2.015 22 A HA -0.107 4.211 4.320 -0.004 0.000 0.219 22 A C 0.478 177.685 177.584 -0.627 0.000 1.163 22 A CA 1.042 52.834 52.037 -0.409 0.000 0.646 22 A CB -0.169 18.530 19.000 -0.502 0.000 0.806 22 A HN 0.250 nan 8.150 nan 0.000 0.448 23 H N -1.627 117.432 119.070 -0.017 0.000 2.716 23 H HA 0.242 4.795 4.556 -0.004 0.000 0.260 23 H C -2.306 173.014 175.328 -0.013 0.000 1.280 23 H CA -1.755 54.284 56.048 -0.015 0.000 1.506 23 H CB 0.772 30.525 29.762 -0.015 0.000 1.514 23 H HN 0.186 nan 8.280 nan 0.000 0.502 24 P HA -0.148 nan 4.420 nan 0.000 0.223 24 P C 1.549 178.873 177.300 0.040 0.000 1.144 24 P CA 1.088 64.206 63.100 0.030 0.000 0.783 24 P CB 0.301 32.005 31.700 0.007 0.000 0.771 25 S N -2.050 113.687 115.700 0.062 0.000 2.561 25 S HA 0.043 4.511 4.470 -0.004 0.000 0.225 25 S C 0.649 175.272 174.600 0.039 0.000 0.977 25 S CA 0.183 58.408 58.200 0.042 0.000 0.926 25 S CB -0.825 62.397 63.200 0.037 0.000 0.769 25 S HN 0.046 nan 8.310 nan 0.000 0.533 26 L N 1.331 122.587 121.223 0.054 0.000 2.331 26 L HA 0.549 4.886 4.340 -0.004 0.000 0.275 26 L C -0.527 176.362 176.870 0.032 0.000 1.022 26 L CA -0.651 54.215 54.840 0.043 0.000 0.812 26 L CB 1.912 44.001 42.059 0.050 0.000 1.257 26 L HN -0.043 nan 8.230 nan 0.000 0.435 27 T N 2.846 117.415 114.554 0.025 0.000 2.809 27 T HA 0.386 4.734 4.350 -0.004 0.000 0.284 27 T C -0.568 174.127 174.700 -0.008 0.000 0.992 27 T CA -0.382 61.723 62.100 0.009 0.000 0.957 27 T CB 1.638 70.514 68.868 0.014 0.000 0.942 27 T HN 0.262 nan 8.240 nan 0.000 0.439 28 L N 5.114 126.320 121.223 -0.027 0.000 2.283 28 L HA 0.340 4.678 4.340 -0.004 0.000 0.287 28 L C 0.163 176.968 176.870 -0.109 0.000 1.073 28 L CA -0.175 54.631 54.840 -0.057 0.000 0.822 28 L CB -0.093 41.940 42.059 -0.042 0.000 1.186 28 L HN 0.656 nan 8.230 nan 0.000 0.436 29 H N 4.871 123.738 119.070 -0.338 0.000 2.505 29 H HA 0.432 4.986 4.556 -0.004 0.000 0.351 29 H C -1.183 173.939 175.328 -0.342 0.000 1.151 29 H CA -0.404 55.375 56.048 -0.448 0.000 1.339 29 H CB 1.240 30.411 29.762 -0.984 0.000 1.483 29 H HN 0.619 nan 8.280 nan 0.000 0.558 30 Q N 2.013 121.445 119.800 -0.614 0.000 2.394 30 Q HA 0.134 4.471 4.340 -0.004 0.000 0.273 30 Q C -0.611 175.242 176.000 -0.245 0.000 1.089 30 Q CA -0.771 54.855 55.803 -0.296 0.000 0.812 30 Q CB 1.899 30.500 28.738 -0.229 0.000 1.353 30 Q HN 0.828 nan 8.270 nan 0.000 0.438 31 D N 1.347 121.726 120.400 -0.035 0.000 2.746 31 D HA -0.108 4.529 4.640 -0.004 0.000 0.241 31 D C -2.278 174.132 176.300 0.183 0.000 1.140 31 D CA 0.239 54.260 54.000 0.036 0.000 0.707 31 D CB -0.190 40.596 40.800 -0.023 0.000 1.034 31 D HN 0.329 nan 8.370 nan 0.000 0.423 32 P HA 0.381 nan 4.420 nan 0.000 0.283 32 P C -0.255 177.230 177.300 0.308 0.000 1.278 32 P CA -0.750 62.506 63.100 0.260 0.000 0.834 32 P CB 1.023 32.880 31.700 0.263 0.000 1.150 33 V N 2.075 122.102 119.914 0.188 0.000 2.546 33 V HA 0.391 4.509 4.120 -0.004 0.000 0.284 33 V C -0.184 176.040 176.094 0.217 0.000 1.050 33 V CA 0.400 62.762 62.300 0.103 0.000 0.981 33 V CB -0.512 31.338 31.823 0.044 0.000 0.990 33 V HN 0.732 nan 8.190 nan 0.000 0.474 34 Y N 2.096 122.455 120.300 0.099 0.000 2.774 34 Y HA 0.767 5.315 4.550 -0.004 0.000 0.346 34 Y C -1.343 174.594 175.900 0.061 0.000 1.222 34 Y CA -1.490 56.639 58.100 0.048 0.000 1.088 34 Y CB 1.221 39.676 38.460 -0.008 0.000 1.354 34 Y HN 0.227 nan 8.280 nan 0.000 0.455 35 V N 1.662 121.696 119.914 0.199 0.000 2.680 35 V HA 0.863 4.981 4.120 -0.004 0.000 0.309 35 V C -0.294 175.901 176.094 0.168 0.000 1.052 35 V CA -0.017 62.350 62.300 0.111 0.000 0.908 35 V CB 1.667 33.538 31.823 0.081 0.000 1.001 35 V HN 1.110 nan 8.190 nan 0.000 0.431 36 T N 1.111 115.734 114.554 0.114 0.000 2.883 36 T HA 0.607 4.955 4.350 -0.004 0.000 0.296 36 T C -0.406 174.331 174.700 0.060 0.000 1.117 36 T CA -1.045 61.118 62.100 0.104 0.000 1.006 36 T CB 1.561 70.505 68.868 0.126 0.000 1.191 36 T HN 0.533 nan 8.240 nan 0.000 0.508 37 R N 0.840 121.368 120.500 0.047 0.000 2.585 37 R HA 0.366 4.704 4.340 -0.004 0.000 0.275 37 R C 1.760 178.078 176.300 0.030 0.000 1.018 37 R CA 0.283 56.402 56.100 0.032 0.000 1.072 37 R CB 0.230 30.544 30.300 0.024 0.000 0.953 37 R HN 0.867 nan 8.270 nan 0.000 0.419 38 A N 3.139 125.974 122.820 0.024 0.000 1.986 38 A HA -0.219 4.098 4.320 -0.004 0.000 0.220 38 A C 1.271 178.864 177.584 0.016 0.000 1.171 38 A CA 1.978 54.027 52.037 0.020 0.000 0.640 38 A CB -0.323 18.687 19.000 0.016 0.000 0.811 38 A HN 0.878 nan 8.150 nan 0.000 0.451 39 D N -0.304 120.103 120.400 0.012 0.000 2.328 39 D HA 0.379 5.016 4.640 -0.004 0.000 0.226 39 D C 0.581 176.886 176.300 0.008 0.000 1.066 39 D CA 0.449 54.453 54.000 0.008 0.000 0.861 39 D CB -0.621 40.181 40.800 0.003 0.000 0.912 39 D HN 0.396 nan 8.370 nan 0.000 0.521 40 A N 1.853 124.681 122.820 0.014 0.000 2.407 40 A HA 0.457 4.775 4.320 -0.004 0.000 0.248 40 A C -2.079 175.511 177.584 0.009 0.000 1.082 40 A CA -1.094 50.949 52.037 0.010 0.000 0.785 40 A CB -0.047 18.964 19.000 0.018 0.000 1.020 40 A HN 0.080 nan 8.150 nan 0.000 0.489 41 P HA 0.187 nan 4.420 nan 0.000 0.271 41 P C -0.701 176.594 177.300 -0.009 0.000 1.220 41 P CA 0.010 63.103 63.100 -0.012 0.000 0.768 41 P CB 0.736 32.422 31.700 -0.022 0.000 0.848 42 V N 3.682 123.590 119.914 -0.010 0.000 2.339 42 V HA 0.288 4.405 4.120 -0.004 0.000 0.261 42 V C 1.028 177.115 176.094 -0.012 0.000 1.058 42 V CA -0.631 61.664 62.300 -0.008 0.000 0.897 42 V CB 0.125 31.946 31.823 -0.005 0.000 1.052 42 V HN 0.722 nan 8.190 nan 0.000 0.480 43 A N 4.166 126.979 122.820 -0.012 0.000 2.511 43 A HA 0.532 4.850 4.320 -0.004 0.000 0.242 43 A C 1.485 179.061 177.584 -0.012 0.000 1.069 43 A CA 0.651 52.680 52.037 -0.014 0.000 0.763 43 A CB -0.145 18.847 19.000 -0.012 0.000 1.001 43 A HN 2.034 nan 8.150 nan 0.000 0.498 44 G N 1.383 110.174 108.800 -0.015 0.000 2.157 44 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.248 44 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.248 44 G C 0.042 174.934 174.900 -0.012 0.000 0.979 44 G CA 0.644 45.736 45.100 -0.013 0.000 0.650 44 G HN 0.866 nan 8.290 nan 0.000 0.529 45 K N -0.084 120.307 120.400 -0.015 0.000 2.422 45 K HA 0.583 4.901 4.320 -0.004 0.000 0.251 45 K C 0.145 176.734 176.600 -0.018 0.000 0.933 45 K CA -1.017 55.262 56.287 -0.013 0.000 0.798 45 K CB 3.046 35.541 32.500 -0.008 0.000 1.238 45 K HN 0.029 nan 8.250 nan 0.000 0.428 46 V N 2.345 122.249 119.914 -0.016 0.000 2.617 46 V HA -0.005 4.113 4.120 -0.004 0.000 0.304 46 V C 0.282 176.367 176.094 -0.016 0.000 1.040 46 V CA 0.157 62.445 62.300 -0.020 0.000 1.149 46 V CB 0.636 32.452 31.823 -0.012 0.000 0.914 46 V HN 0.864 nan 8.190 nan 0.000 0.487 47 A N 6.616 129.424 122.820 -0.021 0.000 2.301 47 A HA 0.707 5.024 4.320 -0.004 0.000 0.298 47 A C -0.701 176.880 177.584 -0.006 0.000 1.185 47 A CA -0.486 51.542 52.037 -0.015 0.000 0.830 47 A CB 0.389 19.372 19.000 -0.027 0.000 1.112 47 A HN 0.673 nan 8.150 nan 0.000 0.508 48 L N 2.271 123.496 121.223 0.004 0.000 2.307 48 L HA 0.594 4.932 4.340 -0.004 0.000 0.282 48 L C -0.218 176.664 176.870 0.021 0.000 1.051 48 L CA 0.079 54.928 54.840 0.014 0.000 0.804 48 L CB 1.432 43.501 42.059 0.016 0.000 1.197 48 L HN 0.715 nan 8.230 nan 0.000 0.431 49 L N 2.391 123.631 121.223 0.029 0.000 2.410 49 L HA 0.746 5.084 4.340 -0.004 0.000 0.270 49 L C -0.531 176.362 176.870 0.038 0.000 0.983 49 L CA 0.142 55.009 54.840 0.044 0.000 0.822 49 L CB 1.958 44.050 42.059 0.054 0.000 1.285 49 L HN 0.685 nan 8.230 nan 0.000 0.409 50 S N 2.242 117.939 115.700 -0.005 0.000 2.851 50 S HA 1.040 5.508 4.470 -0.004 0.000 0.317 50 S C -0.638 173.881 174.600 -0.136 0.000 1.144 50 S CA -0.004 58.098 58.200 -0.163 0.000 0.862 50 S CB 2.010 64.995 63.200 -0.359 0.000 1.259 50 S HN 1.117 nan 8.310 nan 0.000 0.564 51 G N -1.173 107.386 108.800 -0.402 0.000 2.325 51 G HA2 0.539 4.497 3.960 -0.004 0.000 0.297 51 G HA3 0.539 4.497 3.960 -0.004 0.000 0.297 51 G C -0.537 174.450 174.900 0.144 0.000 1.448 51 G CA 0.161 45.247 45.100 -0.023 0.000 0.838 51 G HN 1.451 nan 8.290 nan 0.000 0.579 52 G N -1.664 107.311 108.800 0.292 0.000 2.349 52 G HA2 0.702 4.660 3.960 -0.004 0.000 0.294 52 G HA3 0.702 4.660 3.960 -0.004 0.000 0.294 52 G C 0.225 175.256 174.900 0.218 0.000 1.380 52 G CA 0.357 45.647 45.100 0.318 0.000 0.811 52 G HN 1.839 nan 8.290 nan 0.000 0.519 53 G N 0.077 108.968 108.800 0.151 0.000 2.474 53 G HA2 0.437 4.395 3.960 -0.004 0.000 0.233 53 G HA3 0.437 4.395 3.960 -0.004 0.000 0.233 53 G C 0.630 175.615 174.900 0.143 0.000 1.278 53 G CA 0.919 46.079 45.100 0.099 0.000 0.861 53 G HN 1.004 nan 8.290 nan 0.000 0.567 54 S N -0.200 115.538 115.700 0.064 0.000 2.608 54 S HA 0.543 5.011 4.470 -0.004 0.000 0.261 54 S C 1.489 176.095 174.600 0.010 0.000 1.314 54 S CA 0.678 58.900 58.200 0.036 0.000 0.992 54 S CB 1.204 64.391 63.200 -0.021 0.000 0.935 54 S HN 1.992 nan 8.310 nan 0.000 0.564 55 G N 0.747 109.545 108.800 -0.004 0.000 2.179 55 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.220 55 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.220 55 G C 0.034 175.066 174.900 0.221 0.000 0.990 55 G CA 0.129 45.228 45.100 -0.003 0.000 0.646 55 G HN 0.684 nan 8.290 nan 0.000 0.517 56 N N 0.412 119.222 118.700 0.183 0.000 2.200 56 N HA 0.350 5.087 4.740 -0.004 0.000 0.224 56 N C -0.126 175.426 175.510 0.069 0.000 1.179 56 N CA -0.390 52.746 53.050 0.144 0.000 0.877 56 N CB 0.579 39.143 38.487 0.128 0.000 1.072 56 N HN 0.382 nan 8.380 nan 0.000 0.519 57 E N 1.704 121.929 120.200 0.042 0.000 2.534 57 E HA -0.065 4.283 4.350 -0.004 0.000 0.264 57 E C -1.517 175.064 176.600 -0.031 0.000 0.981 57 E CA -0.619 55.776 56.400 -0.010 0.000 0.948 57 E CB 0.494 30.182 29.700 -0.021 0.000 0.934 57 E HN 0.195 nan 8.360 nan 0.000 0.459 58 P HA -0.028 nan 4.420 nan 0.000 0.257 58 P C -0.148 177.008 177.300 -0.240 0.000 1.281 58 P CA 0.300 63.264 63.100 -0.227 0.000 0.826 58 P CB 0.366 31.821 31.700 -0.409 0.000 1.237 59 M N 1.148 120.759 119.600 0.018 0.000 2.194 59 M HA 0.062 4.539 4.480 -0.004 0.000 0.347 59 M C 0.659 176.931 176.300 -0.046 0.000 1.439 59 M CA 0.258 55.586 55.300 0.046 0.000 1.131 59 M CB 0.243 32.821 32.600 -0.037 0.000 1.733 59 M HN 0.026 nan 8.290 nan 0.000 0.467 60 H N 2.504 121.677 119.070 0.171 0.000 2.874 60 H HA 0.082 4.636 4.556 -0.004 0.000 0.264 60 H C 1.691 177.093 175.328 0.123 0.000 1.007 60 H CA 0.290 56.486 56.048 0.246 0.000 1.207 60 H CB 0.437 30.331 29.762 0.220 0.000 1.487 60 H HN 0.789 nan 8.280 nan 0.000 0.505 61 C N 0.888 120.271 119.300 0.137 0.000 2.422 61 C HA -0.066 4.392 4.460 -0.004 0.000 0.279 61 C C 2.844 177.782 174.990 -0.087 0.000 1.305 61 C CA 1.308 60.354 59.018 0.047 0.000 1.757 61 C CB -1.318 26.445 27.740 0.038 0.000 1.962 61 C HN 0.653 nan 8.230 nan 0.000 0.499 62 G N -1.695 106.948 108.800 -0.262 0.000 2.625 62 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.214 62 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.214 62 G C 0.874 175.489 174.900 -0.475 0.000 1.132 62 G CA 0.400 45.228 45.100 -0.454 0.000 0.782 62 G HN 0.716 nan 8.290 nan 0.000 0.538 63 Y N -0.253 120.049 120.300 0.004 0.000 2.584 63 Y HA 0.434 4.982 4.550 -0.004 0.000 0.254 63 Y C 0.696 176.589 175.900 -0.010 0.000 1.177 63 Y CA -0.937 57.162 58.100 -0.001 0.000 1.216 63 Y CB 0.557 39.047 38.460 0.050 0.000 1.172 63 Y HN -0.004 nan 8.280 nan 0.000 0.529 64 I N 1.180 121.794 120.570 0.073 0.000 2.371 64 I HA 0.555 4.723 4.170 -0.004 0.000 0.290 64 I C 0.654 176.775 176.117 0.007 0.000 1.028 64 I CA 0.144 61.473 61.300 0.047 0.000 1.345 64 I CB 0.774 38.797 38.000 0.039 0.000 1.407 64 I HN 0.274 nan 8.210 nan 0.000 0.501 65 G N 4.759 113.566 108.800 0.013 0.000 2.352 65 G HA2 0.009 3.966 3.960 -0.004 0.000 0.302 65 G HA3 0.009 3.966 3.960 -0.004 0.000 0.302 65 G C -1.477 173.422 174.900 -0.002 0.000 1.370 65 G CA -0.893 44.210 45.100 0.005 0.000 0.918 65 G HN 0.567 nan 8.290 nan 0.000 0.610 66 Q N -0.081 119.729 119.800 0.017 0.000 2.300 66 Q HA 0.406 4.744 4.340 -0.004 0.000 0.280 66 Q C 1.390 177.356 176.000 -0.055 0.000 1.033 66 Q CA 1.714 57.524 55.803 0.012 0.000 0.903 66 Q CB 0.177 28.962 28.738 0.078 0.000 1.195 66 Q HN 2.471 nan 8.270 nan 0.000 0.386 67 G N 2.883 111.642 108.800 -0.067 0.000 2.157 67 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.248 67 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.248 67 G C -0.187 174.634 174.900 -0.131 0.000 0.979 67 G CA 0.566 45.592 45.100 -0.123 0.000 0.650 67 G HN 0.660 nan 8.290 nan 0.000 0.529 68 M N -1.612 117.939 119.600 -0.080 0.000 1.879 68 M HA 0.625 5.103 4.480 -0.004 0.000 0.546 68 M C -0.536 175.764 176.300 -0.001 0.000 2.201 68 M CA -0.556 54.714 55.300 -0.051 0.000 0.675 68 M CB 0.293 32.860 32.600 -0.055 0.000 4.146 68 M HN 0.006 nan 8.290 nan 0.000 0.749 69 L N 1.207 122.455 121.223 0.041 0.000 2.417 69 L HA 0.271 4.609 4.340 -0.004 0.000 0.268 69 L C 0.678 177.572 176.870 0.040 0.000 1.158 69 L CA -0.299 54.574 54.840 0.055 0.000 0.819 69 L CB 1.155 43.277 42.059 0.105 0.000 1.112 69 L HN 0.669 nan 8.230 nan 0.000 0.458 70 S N 0.498 116.218 115.700 0.032 0.000 2.458 70 S HA 0.207 4.675 4.470 -0.004 0.000 0.223 70 S C 0.528 175.153 174.600 0.041 0.000 1.019 70 S CA 0.455 58.670 58.200 0.026 0.000 0.937 70 S CB 0.512 63.717 63.200 0.010 0.000 0.788 70 S HN 0.875 nan 8.310 nan 0.000 0.511 71 G N -0.095 108.736 108.800 0.052 0.000 2.673 71 G HA2 0.659 4.616 3.960 -0.004 0.000 0.292 71 G HA3 0.659 4.616 3.960 -0.004 0.000 0.292 71 G C -1.974 172.977 174.900 0.085 0.000 1.450 71 G CA -0.147 44.998 45.100 0.077 0.000 0.837 71 G HN 0.352 nan 8.290 nan 0.000 0.505 72 A N -0.663 122.227 122.820 0.116 0.000 2.449 72 A HA 0.667 4.984 4.320 -0.004 0.000 0.302 72 A C -0.800 176.868 177.584 0.139 0.000 1.048 72 A CA -0.513 51.594 52.037 0.116 0.000 0.708 72 A CB 1.401 20.496 19.000 0.159 0.000 1.274 72 A HN 1.317 nan 8.150 nan 0.000 0.410 73 C N 4.069 123.438 119.300 0.114 0.000 2.258 73 C HA 0.603 5.061 4.460 -0.004 0.000 0.321 73 C C -2.284 172.780 174.990 0.122 0.000 1.168 73 C CA -1.103 57.981 59.018 0.111 0.000 1.531 73 C CB 0.303 28.049 27.740 0.010 0.000 2.095 73 C HN 0.667 nan 8.230 nan 0.000 0.449 74 P HA 0.391 nan 4.420 nan 0.000 0.277 74 P C 0.049 177.398 177.300 0.081 0.000 1.240 74 P CA 0.577 63.748 63.100 0.118 0.000 0.798 74 P CB 1.513 33.273 31.700 0.100 0.000 0.979 75 G N 1.304 110.145 108.800 0.068 0.000 2.938 75 G HA2 0.348 4.306 3.960 -0.004 0.000 0.258 75 G HA3 0.348 4.306 3.960 -0.004 0.000 0.258 75 G C -0.341 174.562 174.900 0.005 0.000 1.356 75 G CA -0.477 44.641 45.100 0.030 0.000 1.052 75 G HN 0.381 nan 8.290 nan 0.000 0.550 76 E N -0.283 119.905 120.200 -0.020 0.000 2.410 76 E HA 0.079 4.427 4.350 -0.004 0.000 0.255 76 E C 0.590 177.144 176.600 -0.076 0.000 1.194 76 E CA -0.441 55.929 56.400 -0.049 0.000 0.955 76 E CB 0.666 30.334 29.700 -0.055 0.000 0.988 76 E HN 0.119 nan 8.360 nan 0.000 0.461 77 I N 2.020 122.509 120.570 -0.135 0.000 2.919 77 I HA -0.224 3.943 4.170 -0.004 0.000 0.299 77 I C 0.571 176.570 176.117 -0.197 0.000 1.221 77 I CA 0.640 61.778 61.300 -0.270 0.000 1.424 77 I CB -1.268 36.503 38.000 -0.382 0.000 1.358 77 I HN 0.470 nan 8.210 nan 0.000 0.551 78 F N 2.866 122.741 119.950 -0.125 0.000 3.100 78 F HA -0.261 4.264 4.527 -0.004 0.000 0.284 78 F C 0.708 176.258 175.800 -0.417 0.000 0.875 78 F CA 0.574 58.385 58.000 -0.316 0.000 1.039 78 F CB -2.680 36.154 39.000 -0.276 0.000 1.111 78 F HN 0.450 nan 8.300 nan 0.000 0.575 79 T N -1.004 113.491 114.554 -0.098 0.000 2.848 79 T HA 0.434 4.781 4.350 -0.004 0.000 0.285 79 T C 0.022 174.686 174.700 -0.059 0.000 0.995 79 T CA -0.400 61.626 62.100 -0.124 0.000 0.970 79 T CB 2.275 71.085 68.868 -0.096 0.000 0.976 79 T HN 0.210 nan 8.240 nan 0.000 0.441 80 S N 4.383 120.055 115.700 -0.047 0.000 2.573 80 S HA 0.112 4.580 4.470 -0.004 0.000 0.297 80 S C -1.953 172.652 174.600 0.008 0.000 1.280 80 S CA -0.890 57.327 58.200 0.027 0.000 1.061 80 S CB -0.031 63.200 63.200 0.052 0.000 0.812 80 S HN 0.441 nan 8.310 nan 0.000 0.500 81 P HA 0.100 nan 4.420 nan 0.000 0.269 81 P C -0.114 177.139 177.300 -0.079 0.000 1.215 81 P CA -0.269 62.813 63.100 -0.028 0.000 0.780 81 P CB -0.010 31.660 31.700 -0.050 0.000 0.898 82 T N -0.877 113.639 114.554 -0.064 0.000 2.868 82 T HA 0.200 4.548 4.350 -0.004 0.000 0.292 82 T C -1.500 173.129 174.700 -0.118 0.000 1.028 82 T CA -1.585 60.471 62.100 -0.073 0.000 1.059 82 T CB -0.109 68.735 68.868 -0.040 0.000 0.991 82 T HN 0.297 nan 8.240 nan 0.000 0.531 83 P HA -0.105 nan 4.420 nan 0.000 0.222 83 P C 1.173 178.423 177.300 -0.084 0.000 1.147 83 P CA 1.049 64.064 63.100 -0.142 0.000 0.790 83 P CB 0.003 31.637 31.700 -0.108 0.000 0.780 84 D N 1.429 121.800 120.400 -0.049 0.000 2.104 84 D HA -0.211 4.426 4.640 -0.004 0.000 0.194 84 D C 1.588 177.899 176.300 0.019 0.000 0.994 84 D CA 1.453 55.461 54.000 0.013 0.000 0.830 84 D CB -0.822 39.989 40.800 0.018 0.000 0.959 84 D HN 0.174 nan 8.370 nan 0.000 0.452 85 K N 0.296 120.683 120.400 -0.022 0.000 2.032 85 K HA -0.089 4.228 4.320 -0.004 0.000 0.209 85 K C 2.570 179.016 176.600 -0.256 0.000 1.048 85 K CA 1.468 57.721 56.287 -0.057 0.000 0.927 85 K CB -0.233 32.272 32.500 0.009 0.000 0.712 85 K HN 0.250 nan 8.250 nan 0.000 0.441 86 I N 0.182 120.608 120.570 -0.240 0.000 2.226 86 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 86 I C 2.314 178.300 176.117 -0.219 0.000 1.100 86 I CA 1.050 62.168 61.300 -0.303 0.000 1.374 86 I CB -0.291 37.405 38.000 -0.508 0.000 1.057 86 I HN 0.052 nan 8.210 nan 0.000 0.413 87 F N 2.076 121.865 119.950 -0.268 0.000 2.075 87 F HA -0.220 4.305 4.527 -0.004 0.000 0.297 87 F C 2.565 178.209 175.800 -0.260 0.000 1.113 87 F CA 1.768 59.640 58.000 -0.215 0.000 1.218 87 F CB -0.180 38.726 39.000 -0.158 0.000 0.984 87 F HN -0.032 nan 8.300 nan 0.000 0.472 88 E N -0.430 119.590 120.200 -0.300 0.000 2.107 88 E HA -0.206 4.142 4.350 -0.004 0.000 0.191 88 E C 2.503 178.619 176.600 -0.808 0.000 0.982 88 E CA 1.128 57.245 56.400 -0.473 0.000 0.809 88 E CB -1.322 28.249 29.700 -0.215 0.000 0.756 88 E HN 0.532 nan 8.360 nan 0.000 0.459 89 C N 0.977 119.592 119.300 -1.142 0.000 2.413 89 C HA -0.078 4.380 4.460 -0.004 0.000 0.276 89 C C 2.887 177.597 174.990 -0.467 0.000 1.236 89 C CA 1.347 59.740 59.018 -1.042 0.000 1.735 89 C CB -0.987 26.270 27.740 -0.806 0.000 2.031 89 C HN 0.480 nan 8.230 nan 0.000 0.474 90 A N 0.138 122.728 122.820 -0.385 0.000 1.933 90 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 90 A C 2.244 179.650 177.584 -0.296 0.000 1.175 90 A CA 2.026 53.901 52.037 -0.269 0.000 0.628 90 A CB -0.570 18.298 19.000 -0.221 0.000 0.814 90 A HN 0.602 nan 8.150 nan 0.000 0.444 91 M N -1.097 118.246 119.600 -0.428 0.000 2.080 91 M HA -0.200 4.278 4.480 -0.004 0.000 0.260 91 M C 2.334 178.497 176.300 -0.228 0.000 1.068 91 M CA 2.128 57.206 55.300 -0.370 0.000 1.109 91 M CB -1.255 31.058 32.600 -0.479 0.000 1.342 91 M HN 0.596 nan 8.290 nan 0.000 0.405 92 Q N 0.676 120.347 119.800 -0.215 0.000 2.135 92 Q HA -0.112 4.225 4.340 -0.004 0.000 0.204 92 Q C 1.785 177.745 176.000 -0.066 0.000 0.981 92 Q CA 2.002 57.748 55.803 -0.096 0.000 0.856 92 Q CB -0.259 28.475 28.738 -0.007 0.000 0.902 92 Q HN 0.519 nan 8.270 nan 0.000 0.425 93 V N -2.233 117.628 119.914 -0.088 0.000 3.506 93 V HA 0.125 4.243 4.120 -0.004 0.000 0.263 93 V C 0.530 176.589 176.094 -0.058 0.000 1.203 93 V CA 0.392 62.661 62.300 -0.052 0.000 1.133 93 V CB -0.406 31.394 31.823 -0.039 0.000 0.802 93 V HN 0.162 nan 8.190 nan 0.000 0.459 94 D N 2.379 122.729 120.400 -0.084 0.000 2.472 94 D HA 0.236 4.874 4.640 -0.004 0.000 0.248 94 D C 1.131 177.396 176.300 -0.059 0.000 1.174 94 D CA 1.066 55.019 54.000 -0.078 0.000 0.883 94 D CB 1.162 41.901 40.800 -0.102 0.000 1.149 94 D HN 0.347 nan 8.370 nan 0.000 0.488 95 G N 2.109 110.880 108.800 -0.048 0.000 3.502 95 G HA2 0.418 4.376 3.960 -0.004 0.000 0.267 95 G HA3 0.418 4.376 3.960 -0.004 0.000 0.267 95 G C 1.023 175.900 174.900 -0.038 0.000 1.090 95 G CA 0.132 45.209 45.100 -0.037 0.000 0.795 95 G HN 0.916 nan 8.290 nan 0.000 0.535 96 G N 0.326 109.097 108.800 -0.048 0.000 2.194 96 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.236 96 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.236 96 G C 0.742 175.610 174.900 -0.053 0.000 0.987 96 G CA 0.307 45.378 45.100 -0.048 0.000 0.635 96 G HN 0.386 nan 8.290 nan 0.000 0.520 97 E N 0.685 120.853 120.200 -0.055 0.000 2.538 97 E HA 0.446 4.794 4.350 -0.004 0.000 0.207 97 E C 1.268 177.817 176.600 -0.084 0.000 1.002 97 E CA 0.702 57.066 56.400 -0.060 0.000 0.952 97 E CB 0.645 30.321 29.700 -0.040 0.000 1.031 97 E HN 1.780 nan 8.360 nan 0.000 0.476 98 G N 0.404 109.149 108.800 -0.091 0.000 2.707 98 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.686 98 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.686 98 G C -0.687 174.170 174.900 -0.072 0.000 1.315 98 G CA -0.521 44.514 45.100 -0.107 0.000 0.832 98 G HN 0.039 nan 8.290 nan 0.000 0.573 99 V N 0.570 120.448 119.914 -0.060 0.000 2.540 99 V HA 0.680 4.798 4.120 -0.004 0.000 0.302 99 V C 0.028 176.126 176.094 0.006 0.000 1.035 99 V CA -0.687 61.593 62.300 -0.032 0.000 0.873 99 V CB 1.598 33.393 31.823 -0.047 0.000 0.992 99 V HN 1.102 nan 8.190 nan 0.000 0.428 100 L N 6.229 127.464 121.223 0.020 0.000 2.280 100 L HA 0.554 4.892 4.340 -0.004 0.000 0.287 100 L C -0.622 176.282 176.870 0.057 0.000 1.023 100 L CA 0.116 54.986 54.840 0.049 0.000 0.819 100 L CB 0.919 43.002 42.059 0.039 0.000 1.212 100 L HN 0.529 nan 8.230 nan 0.000 0.420 101 L N 6.841 128.117 121.223 0.088 0.000 2.260 101 L HA 0.407 4.745 4.340 -0.004 0.000 0.289 101 L C -0.271 176.595 176.870 -0.006 0.000 1.057 101 L CA -0.327 54.561 54.840 0.079 0.000 0.811 101 L CB 0.932 43.108 42.059 0.196 0.000 1.184 101 L HN 0.570 nan 8.230 nan 0.000 0.429 102 I N 5.131 125.653 120.570 -0.080 0.000 2.325 102 I HA 0.322 4.489 4.170 -0.004 0.000 0.291 102 I C -0.123 175.806 176.117 -0.314 0.000 1.019 102 I CA -0.158 61.078 61.300 -0.107 0.000 1.302 102 I CB 1.133 39.111 38.000 -0.037 0.000 1.401 102 I HN 0.459 nan 8.210 nan 0.000 0.485 103 I N 6.851 127.252 120.570 -0.282 0.000 2.436 103 I HA 0.334 4.501 4.170 -0.004 0.000 0.289 103 I C -0.183 175.861 176.117 -0.122 0.000 1.010 103 I CA -0.825 60.221 61.300 -0.423 0.000 1.098 103 I CB 1.481 39.241 38.000 -0.401 0.000 1.266 103 I HN 0.442 nan 8.210 nan 0.000 0.434 104 K N 3.460 123.862 120.400 0.003 0.000 2.218 104 K HA 0.184 4.501 4.320 -0.004 0.000 0.276 104 K C -0.056 176.606 176.600 0.102 0.000 1.022 104 K CA -0.621 55.759 56.287 0.156 0.000 0.946 104 K CB 0.660 33.410 32.500 0.417 0.000 1.000 104 K HN 0.356 nan 8.250 nan 0.000 0.468 105 N N 2.869 121.492 118.700 -0.128 0.000 2.549 105 N HA 0.047 4.785 4.740 -0.004 0.000 0.267 105 N C -1.780 173.349 175.510 -0.634 0.000 1.182 105 N CA 0.306 53.190 53.050 -0.276 0.000 1.019 105 N CB -0.156 38.182 38.487 -0.248 0.000 1.380 105 N HN 0.333 nan 8.380 nan 0.000 0.505 106 Y N -0.675 119.670 120.300 0.075 0.000 2.492 106 Y HA 0.163 4.711 4.550 -0.004 0.000 0.346 106 Y C 1.790 177.737 175.900 0.079 0.000 0.997 106 Y CA -0.941 57.227 58.100 0.113 0.000 1.025 106 Y CB 1.497 40.057 38.460 0.168 0.000 1.263 106 Y HN 0.343 nan 8.280 nan 0.000 0.454 107 T N -2.023 112.653 114.554 0.203 0.000 2.737 107 T HA -0.196 4.152 4.350 -0.004 0.000 0.269 107 T C 1.939 176.701 174.700 0.104 0.000 1.040 107 T CA 1.783 63.952 62.100 0.114 0.000 1.142 107 T CB -0.678 68.255 68.868 0.108 0.000 0.861 107 T HN 0.900 nan 8.240 nan 0.000 0.456 108 G N 1.417 110.293 108.800 0.126 0.000 2.404 108 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.215 108 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.215 108 G C 1.217 176.196 174.900 0.131 0.000 1.174 108 G CA 1.017 46.167 45.100 0.083 0.000 0.780 108 G HN 0.565 nan 8.290 nan 0.000 0.537 109 D N 0.547 121.077 120.400 0.217 0.000 2.097 109 D HA -0.068 4.570 4.640 -0.004 0.000 0.197 109 D C 2.514 179.007 176.300 0.321 0.000 0.984 109 D CA 0.317 54.520 54.000 0.339 0.000 0.826 109 D CB -0.069 40.942 40.800 0.352 0.000 0.973 109 D HN 0.139 nan 8.370 nan 0.000 0.460 110 I N 0.525 121.195 120.570 0.166 0.000 2.118 110 I HA -0.224 3.944 4.170 -0.004 0.000 0.241 110 I C 2.259 178.400 176.117 0.041 0.000 1.070 110 I CA 0.974 62.309 61.300 0.059 0.000 1.327 110 I CB -1.025 36.959 38.000 -0.027 0.000 1.034 110 I HN 0.082 nan 8.210 nan 0.000 0.405 111 L N 0.854 122.097 121.223 0.034 0.000 1.970 111 L HA -0.238 4.100 4.340 -0.004 0.000 0.212 111 L C 2.260 179.149 176.870 0.031 0.000 1.071 111 L CA 1.894 56.738 54.840 0.007 0.000 0.751 111 L CB -1.262 40.801 42.059 0.007 0.000 0.889 111 L HN 0.278 nan 8.230 nan 0.000 0.432 112 N N -1.256 117.475 118.700 0.051 0.000 2.142 112 N HA -0.150 4.588 4.740 -0.004 0.000 0.186 112 N C 1.818 177.296 175.510 -0.053 0.000 1.023 112 N CA 1.190 54.230 53.050 -0.017 0.000 0.852 112 N CB -0.412 38.040 38.487 -0.059 0.000 0.998 112 N HN 0.238 nan 8.380 nan 0.000 0.424 113 F N 1.582 121.548 119.950 0.026 0.000 2.293 113 F HA -0.007 4.518 4.527 -0.004 0.000 0.300 113 F C 2.179 178.037 175.800 0.096 0.000 1.086 113 F CA 0.797 58.828 58.000 0.051 0.000 1.375 113 F CB 0.011 39.047 39.000 0.059 0.000 1.045 113 F HN 0.101 nan 8.300 nan 0.000 0.516 114 E N -0.529 119.808 120.200 0.229 0.000 2.072 114 E HA -0.150 4.198 4.350 -0.004 0.000 0.191 114 E C 2.128 178.895 176.600 0.279 0.000 0.985 114 E CA 1.704 58.263 56.400 0.265 0.000 0.801 114 E CB -0.384 29.230 29.700 -0.143 0.000 0.750 114 E HN 0.289 nan 8.360 nan 0.000 0.452 115 T N 1.305 115.928 114.554 0.115 0.000 2.665 115 T HA -0.239 4.109 4.350 -0.004 0.000 0.268 115 T C 2.013 176.717 174.700 0.006 0.000 1.035 115 T CA 1.562 63.690 62.100 0.046 0.000 1.151 115 T CB -0.284 68.577 68.868 -0.010 0.000 0.862 115 T HN 0.266 nan 8.240 nan 0.000 0.438 116 A N 1.314 124.137 122.820 0.005 0.000 1.855 116 A HA -0.099 4.219 4.320 -0.004 0.000 0.215 116 A C 2.601 180.200 177.584 0.026 0.000 1.191 116 A CA 2.093 54.141 52.037 0.018 0.000 0.613 116 A CB -1.344 17.631 19.000 -0.040 0.000 0.829 116 A HN 0.483 nan 8.150 nan 0.000 0.442 117 T N -0.270 114.282 114.554 -0.003 0.000 2.635 117 T HA -0.228 4.120 4.350 -0.004 0.000 0.267 117 T C 1.841 176.212 174.700 -0.549 0.000 1.040 117 T CA 1.782 63.756 62.100 -0.210 0.000 1.156 117 T CB -0.356 68.425 68.868 -0.144 0.000 0.863 117 T HN 0.665 nan 8.240 nan 0.000 0.430 118 E N 0.151 120.010 120.200 -0.567 0.000 2.097 118 E HA -0.123 4.225 4.350 -0.004 0.000 0.196 118 E C 2.132 178.580 176.600 -0.253 0.000 1.000 118 E CA 0.828 56.821 56.400 -0.677 0.000 0.804 118 E CB -0.156 29.421 29.700 -0.206 0.000 0.740 118 E HN 0.270 nan 8.360 nan 0.000 0.454 119 L N 0.608 121.763 121.223 -0.114 0.000 2.179 119 L HA -0.087 4.250 4.340 -0.004 0.000 0.208 119 L C 2.233 179.186 176.870 0.139 0.000 1.096 119 L CA 0.940 55.759 54.840 -0.034 0.000 0.779 119 L CB -0.388 41.557 42.059 -0.189 0.000 0.922 119 L HN 0.325 nan 8.230 nan 0.000 0.443 120 L N -0.794 120.529 121.223 0.168 0.000 2.012 120 L HA -0.306 4.032 4.340 -0.004 0.000 0.210 120 L C 2.567 179.469 176.870 0.054 0.000 1.073 120 L CA 1.608 56.533 54.840 0.142 0.000 0.748 120 L CB -0.647 41.414 42.059 0.003 0.000 0.891 120 L HN 0.378 nan 8.230 nan 0.000 0.431 121 H N 0.142 119.151 119.070 -0.102 0.000 2.293 121 H HA -0.198 4.356 4.556 -0.004 0.000 0.300 121 H C 1.755 177.125 175.328 0.070 0.000 1.082 121 H CA 2.116 58.169 56.048 0.009 0.000 1.308 121 H CB 0.044 29.855 29.762 0.081 0.000 1.375 121 H HN 0.241 nan 8.280 nan 0.000 0.495 122 D N -0.520 119.957 120.400 0.128 0.000 2.310 122 D HA -0.072 4.566 4.640 -0.004 0.000 0.212 122 D C 1.595 177.909 176.300 0.022 0.000 0.965 122 D CA 1.026 55.071 54.000 0.074 0.000 0.879 122 D CB -0.133 40.736 40.800 0.116 0.000 0.921 122 D HN 0.333 nan 8.370 nan 0.000 0.510 123 S N -1.004 114.726 115.700 0.051 0.000 2.593 123 S HA 0.303 4.771 4.470 -0.004 0.000 0.217 123 S C 1.609 176.205 174.600 -0.005 0.000 0.966 123 S CA 0.453 58.693 58.200 0.066 0.000 0.914 123 S CB 0.773 64.093 63.200 0.199 0.000 0.776 123 S HN 0.437 nan 8.310 nan 0.000 0.523 124 G N 0.811 109.572 108.800 -0.066 0.000 2.179 124 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.220 124 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.220 124 G C 0.036 174.878 174.900 -0.098 0.000 0.990 124 G CA -0.157 44.888 45.100 -0.093 0.000 0.646 124 G HN 0.392 nan 8.290 nan 0.000 0.517 125 V N 1.102 120.962 119.914 -0.090 0.000 2.498 125 V HA 0.472 4.590 4.120 -0.004 0.000 0.279 125 V C 0.819 176.870 176.094 -0.072 0.000 1.048 125 V CA -0.369 61.876 62.300 -0.091 0.000 0.967 125 V CB 1.634 33.393 31.823 -0.106 0.000 0.988 125 V HN 0.407 nan 8.190 nan 0.000 0.473 126 K N 3.848 124.186 120.400 -0.104 0.000 2.312 126 K HA 0.552 4.870 4.320 -0.004 0.000 0.287 126 K C -1.006 175.523 176.600 -0.119 0.000 1.062 126 K CA -0.117 56.074 56.287 -0.160 0.000 0.934 126 K CB 1.113 33.424 32.500 -0.314 0.000 1.027 126 K HN 0.538 nan 8.250 nan 0.000 0.478 127 V N 3.103 123.019 119.914 0.003 0.000 3.012 127 V HA 0.608 4.726 4.120 -0.004 0.000 0.307 127 V C -1.181 175.079 176.094 0.277 0.000 1.166 127 V CA -0.196 62.147 62.300 0.073 0.000 0.974 127 V CB 2.259 34.091 31.823 0.014 0.000 1.040 127 V HN 1.014 nan 8.190 nan 0.000 0.428 128 T N 2.630 117.334 114.554 0.249 0.000 2.647 128 T HA 0.782 5.129 4.350 -0.004 0.000 0.295 128 T C -0.851 174.018 174.700 0.281 0.000 1.126 128 T CA 0.349 62.668 62.100 0.365 0.000 1.040 128 T CB 1.915 71.021 68.868 0.396 0.000 1.472 128 T HN 1.303 nan 8.240 nan 0.000 0.500 129 T N -0.755 114.008 114.554 0.348 0.000 2.903 129 T HA 0.782 5.130 4.350 -0.004 0.000 0.299 129 T C -1.351 173.568 174.700 0.364 0.000 1.093 129 T CA -0.650 61.664 62.100 0.356 0.000 1.002 129 T CB 1.450 70.617 68.868 0.498 0.000 1.127 129 T HN 0.475 nan 8.240 nan 0.000 0.488 130 V N 1.804 121.878 119.914 0.268 0.000 2.588 130 V HA 0.586 4.703 4.120 -0.004 0.000 0.304 130 V C -0.423 175.807 176.094 0.227 0.000 1.042 130 V CA -0.834 61.641 62.300 0.291 0.000 0.877 130 V CB 2.024 33.921 31.823 0.123 0.000 0.996 130 V HN 0.935 nan 8.190 nan 0.000 0.425 131 V N 5.537 125.626 119.914 0.291 0.000 2.427 131 V HA 0.484 4.602 4.120 -0.004 0.000 0.286 131 V C -0.206 175.933 176.094 0.075 0.000 1.034 131 V CA -0.552 61.798 62.300 0.083 0.000 0.893 131 V CB 1.734 33.536 31.823 -0.034 0.000 0.982 131 V HN 0.571 nan 8.190 nan 0.000 0.452 132 I N 4.977 125.562 120.570 0.025 0.000 2.336 132 I HA 0.430 4.597 4.170 -0.004 0.000 0.292 132 I C -0.120 175.984 176.117 -0.022 0.000 0.991 132 I CA -0.454 60.857 61.300 0.018 0.000 1.227 132 I CB 1.412 39.431 38.000 0.032 0.000 1.366 132 I HN 0.803 nan 8.210 nan 0.000 0.466 133 D N 3.677 124.065 120.400 -0.020 0.000 2.997 133 D HA 0.034 4.672 4.640 -0.004 0.000 0.362 133 D C 0.380 176.638 176.300 -0.070 0.000 1.298 133 D CA -0.375 53.595 54.000 -0.049 0.000 0.756 133 D CB 0.024 40.830 40.800 0.011 0.000 1.216 133 D HN 0.485 nan 8.370 nan 0.000 0.496 134 D N -1.296 119.056 120.400 -0.080 0.000 2.323 134 D HA -0.112 4.526 4.640 -0.004 0.000 0.209 134 D C 0.086 176.319 176.300 -0.113 0.000 0.973 134 D CA -0.074 53.865 54.000 -0.102 0.000 0.874 134 D CB 0.032 40.782 40.800 -0.083 0.000 0.930 134 D HN 0.151 nan 8.370 nan 0.000 0.521 135 D N 1.346 121.673 120.400 -0.122 0.000 2.382 135 D HA -0.027 4.610 4.640 -0.004 0.000 0.259 135 D C 1.495 177.689 176.300 -0.176 0.000 1.224 135 D CA -0.136 53.785 54.000 -0.131 0.000 0.894 135 D CB 1.566 42.290 40.800 -0.126 0.000 1.127 135 D HN -0.004 nan 8.370 nan 0.000 0.487 136 V N 2.278 122.102 119.914 -0.151 0.000 3.649 136 V HA 0.233 4.350 4.120 -0.004 0.000 0.275 136 V C 1.639 177.633 176.094 -0.166 0.000 1.281 136 V CA 0.890 63.090 62.300 -0.167 0.000 1.143 136 V CB -0.126 31.646 31.823 -0.085 0.000 0.892 136 V HN 0.470 nan 8.190 nan 0.000 0.441 137 A N 0.557 123.278 122.820 -0.165 0.000 1.898 137 A HA 0.391 4.708 4.320 -0.004 0.000 0.214 137 A C 1.084 178.600 177.584 -0.113 0.000 1.183 137 A CA 1.451 53.400 52.037 -0.147 0.000 0.622 137 A CB -0.032 18.845 19.000 -0.204 0.000 0.824 137 A HN 0.661 nan 8.150 nan 0.000 0.444 138 V N 0.227 120.063 119.914 -0.130 0.000 2.612 138 V HA 0.283 4.400 4.120 -0.004 0.000 0.301 138 V C -0.509 175.516 176.094 -0.115 0.000 1.059 138 V CA -0.928 61.311 62.300 -0.100 0.000 0.886 138 V CB 1.648 33.420 31.823 -0.085 0.000 1.007 138 V HN 0.384 nan 8.190 nan 0.000 0.426 139 K N 3.368 123.714 120.400 -0.090 0.000 2.297 139 K HA 0.294 4.612 4.320 -0.004 0.000 0.286 139 K C -0.375 176.199 176.600 -0.042 0.000 1.053 139 K CA 0.018 56.266 56.287 -0.064 0.000 0.940 139 K CB 0.303 32.792 32.500 -0.019 0.000 1.019 139 K HN 0.811 nan 8.250 nan 0.000 0.475 140 D N 1.918 122.293 120.400 -0.042 0.000 2.778 140 D HA -0.150 4.488 4.640 -0.004 0.000 0.246 140 D C -0.369 175.902 176.300 -0.048 0.000 1.107 140 D CA 0.623 54.601 54.000 -0.035 0.000 0.732 140 D CB -1.133 39.655 40.800 -0.020 0.000 1.055 140 D HN 0.439 nan 8.370 nan 0.000 0.429 141 S N -0.612 115.051 115.700 -0.062 0.000 2.587 141 S HA 0.245 4.713 4.470 -0.004 0.000 0.252 141 S C 2.133 176.661 174.600 -0.121 0.000 1.282 141 S CA -0.504 57.646 58.200 -0.084 0.000 0.977 141 S CB 0.490 63.645 63.200 -0.076 0.000 1.015 141 S HN 0.344 nan 8.310 nan 0.000 0.557 142 L N -0.403 120.675 121.223 -0.243 0.000 2.083 142 L HA -0.077 4.261 4.340 -0.004 0.000 0.209 142 L C 0.495 177.089 176.870 -0.460 0.000 1.083 142 L CA 1.506 56.063 54.840 -0.471 0.000 0.752 142 L CB -0.285 41.300 42.059 -0.791 0.000 0.899 142 L HN 0.661 nan 8.230 nan 0.000 0.433 143 Y N -1.765 118.606 120.300 0.117 0.000 2.698 143 Y HA 0.287 4.835 4.550 -0.004 0.000 0.261 143 Y C -0.058 175.945 175.900 0.171 0.000 1.104 143 Y CA -0.618 57.575 58.100 0.155 0.000 1.145 143 Y CB 0.770 39.349 38.460 0.199 0.000 1.191 143 Y HN -0.167 nan 8.280 nan 0.000 0.564 144 T N 1.214 115.855 114.554 0.146 0.000 2.971 144 T HA 0.617 4.965 4.350 -0.004 0.000 0.304 144 T C -0.613 174.077 174.700 -0.016 0.000 1.038 144 T CA -0.699 61.411 62.100 0.016 0.000 1.007 144 T CB 1.648 70.451 68.868 -0.108 0.000 1.055 144 T HN 0.201 nan 8.240 nan 0.000 0.451 145 A N 2.370 125.171 122.820 -0.031 0.000 2.260 145 A HA 0.839 5.157 4.320 -0.004 0.000 0.312 145 A C 1.063 178.621 177.584 -0.043 0.000 1.321 145 A CA 0.515 52.532 52.037 -0.034 0.000 0.928 145 A CB -0.615 18.363 19.000 -0.037 0.000 1.158 145 A HN 1.626 nan 8.150 nan 0.000 0.542 146 G N 2.516 111.306 108.800 -0.017 0.000 2.513 146 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.227 146 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.227 146 G C -0.175 174.705 174.900 -0.034 0.000 1.176 146 G CA -0.243 44.879 45.100 0.037 0.000 0.967 146 G HN 0.917 nan 8.290 nan 0.000 0.587 147 R N 0.481 120.947 120.500 -0.057 0.000 2.664 147 R HA 0.604 4.942 4.340 -0.004 0.000 0.286 147 R C 0.319 176.490 176.300 -0.214 0.000 0.967 147 R CA -0.829 55.160 56.100 -0.186 0.000 0.933 147 R CB 1.481 31.577 30.300 -0.341 0.000 1.146 147 R HN 0.553 nan 8.270 nan 0.000 0.468 148 R N 0.138 120.488 120.500 -0.249 0.000 2.531 148 R HA 0.235 4.572 4.340 -0.004 0.000 0.273 148 R C 0.358 176.501 176.300 -0.263 0.000 1.070 148 R CA -0.422 55.446 56.100 -0.386 0.000 1.112 148 R CB 0.798 30.994 30.300 -0.173 0.000 1.049 148 R HN 0.670 nan 8.270 nan 0.000 0.508 149 G N 1.296 109.907 108.800 -0.316 0.000 2.338 149 G HA2 0.417 4.375 3.960 -0.004 0.000 0.295 149 G HA3 0.417 4.375 3.960 -0.004 0.000 0.295 149 G C 0.114 175.119 174.900 0.175 0.000 1.132 149 G CA -0.418 44.686 45.100 0.006 0.000 0.922 149 G HN 0.439 nan 8.290 nan 0.000 0.427 150 V N 0.402 120.357 119.914 0.067 0.000 4.665 150 V HA 0.830 4.948 4.120 -0.004 0.000 0.293 150 V C 1.852 177.965 176.094 0.031 0.000 1.444 150 V CA 0.147 62.472 62.300 0.042 0.000 0.868 150 V CB 0.658 32.476 31.823 -0.008 0.000 1.311 150 V HN 0.801 nan 8.190 nan 0.000 0.455 151 A N -0.013 122.820 122.820 0.022 0.000 2.131 151 A HA -0.163 4.154 4.320 -0.004 0.000 0.220 151 A C 1.752 179.349 177.584 0.021 0.000 1.158 151 A CA 2.357 54.416 52.037 0.037 0.000 0.665 151 A CB -1.458 17.578 19.000 0.059 0.000 0.795 151 A HN 0.960 nan 8.150 nan 0.000 0.460 152 N N -0.330 118.375 118.700 0.008 0.000 2.459 152 N HA -0.085 4.652 4.740 -0.004 0.000 0.181 152 N C 1.491 177.003 175.510 0.004 0.000 1.046 152 N CA 1.565 54.614 53.050 -0.002 0.000 0.904 152 N CB -0.440 38.033 38.487 -0.023 0.000 0.964 152 N HN 0.405 nan 8.380 nan 0.000 0.444 153 T N -0.505 114.059 114.554 0.017 0.000 2.653 153 T HA -0.180 4.168 4.350 -0.004 0.000 0.268 153 T C 1.900 176.588 174.700 -0.021 0.000 1.035 153 T CA 1.730 63.849 62.100 0.032 0.000 1.154 153 T CB -0.597 68.320 68.868 0.083 0.000 0.862 153 T HN 0.025 nan 8.240 nan 0.000 0.441 154 V N 1.566 121.429 119.914 -0.085 0.000 2.255 154 V HA -0.164 3.954 4.120 -0.004 0.000 0.247 154 V C 2.555 178.575 176.094 -0.125 0.000 1.051 154 V CA 1.666 63.814 62.300 -0.252 0.000 1.018 154 V CB -0.801 30.874 31.823 -0.246 0.000 0.641 154 V HN 0.454 nan 8.190 nan 0.000 0.445 155 L N -0.744 120.480 121.223 0.003 0.000 2.042 155 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 155 L C 2.377 179.318 176.870 0.118 0.000 1.076 155 L CA 1.708 56.629 54.840 0.135 0.000 0.749 155 L CB -0.563 41.545 42.059 0.080 0.000 0.893 155 L HN 0.292 nan 8.230 nan 0.000 0.432 156 I N -0.356 120.243 120.570 0.048 0.000 2.252 156 I HA -0.234 3.933 4.170 -0.004 0.000 0.245 156 I C 2.414 178.548 176.117 0.028 0.000 1.102 156 I CA 1.140 62.466 61.300 0.044 0.000 1.385 156 I CB -0.275 37.743 38.000 0.030 0.000 1.064 156 I HN 0.262 nan 8.210 nan 0.000 0.414 157 E N 0.849 121.046 120.200 -0.005 0.000 2.118 157 E HA -0.302 4.046 4.350 -0.004 0.000 0.195 157 E C 2.038 178.615 176.600 -0.038 0.000 0.992 157 E CA 1.368 57.756 56.400 -0.020 0.000 0.804 157 E CB -0.038 29.637 29.700 -0.043 0.000 0.741 157 E HN 0.246 nan 8.360 nan 0.000 0.458 158 K N 1.296 121.665 120.400 -0.052 0.000 2.001 158 K HA -0.130 4.188 4.320 -0.004 0.000 0.208 158 K C 1.890 178.484 176.600 -0.010 0.000 1.048 158 K CA 1.208 57.444 56.287 -0.084 0.000 0.932 158 K CB -0.361 32.056 32.500 -0.138 0.000 0.715 158 K HN 0.050 nan 8.250 nan 0.000 0.437 159 L N 0.059 121.339 121.223 0.095 0.000 2.017 159 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 159 L C 2.336 179.239 176.870 0.055 0.000 1.073 159 L CA 0.942 55.851 54.840 0.114 0.000 0.745 159 L CB -0.447 41.707 42.059 0.158 0.000 0.894 159 L HN -0.005 nan 8.230 nan 0.000 0.432 160 V N 0.078 120.014 119.914 0.038 0.000 2.427 160 V HA -0.148 3.969 4.120 -0.004 0.000 0.248 160 V C 2.620 178.718 176.094 0.007 0.000 1.051 160 V CA 1.765 64.078 62.300 0.023 0.000 1.048 160 V CB -1.207 30.629 31.823 0.021 0.000 0.666 160 V HN 0.563 nan 8.190 nan 0.000 0.456 161 G N 0.006 108.801 108.800 -0.008 0.000 2.440 161 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.218 161 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.218 161 G C 1.758 176.638 174.900 -0.034 0.000 1.154 161 G CA 1.160 46.243 45.100 -0.028 0.000 0.767 161 G HN 0.604 nan 8.290 nan 0.000 0.552 162 A N 1.040 123.840 122.820 -0.033 0.000 1.898 162 A HA 0.326 4.643 4.320 -0.004 0.000 0.216 162 A C 2.820 180.404 177.584 -0.001 0.000 1.181 162 A CA 2.158 54.179 52.037 -0.026 0.000 0.620 162 A CB -0.749 18.246 19.000 -0.008 0.000 0.819 162 A HN 0.793 nan 8.150 nan 0.000 0.442 163 A N -0.065 122.762 122.820 0.011 0.000 1.902 163 A HA 0.161 4.479 4.320 -0.004 0.000 0.217 163 A C 2.502 180.091 177.584 0.008 0.000 1.181 163 A CA 2.093 54.139 52.037 0.015 0.000 0.623 163 A CB -1.000 18.013 19.000 0.021 0.000 0.818 163 A HN 1.009 nan 8.150 nan 0.000 0.443 164 A N -0.251 122.570 122.820 0.003 0.000 1.877 164 A HA -0.152 4.166 4.320 -0.004 0.000 0.216 164 A C 1.973 179.555 177.584 -0.003 0.000 1.186 164 A CA 2.162 54.199 52.037 -0.000 0.000 0.620 164 A CB -0.556 18.443 19.000 -0.002 0.000 0.822 164 A HN 0.512 nan 8.150 nan 0.000 0.443 165 E N 0.290 120.485 120.200 -0.007 0.000 2.097 165 E HA -0.239 4.108 4.350 -0.004 0.000 0.196 165 E C 2.096 178.696 176.600 -0.000 0.000 1.000 165 E CA 1.823 58.218 56.400 -0.007 0.000 0.804 165 E CB -0.325 29.363 29.700 -0.019 0.000 0.740 165 E HN 0.591 nan 8.360 nan 0.000 0.454 166 R N -1.280 119.222 120.500 0.003 0.000 2.148 166 R HA -0.071 4.267 4.340 -0.004 0.000 0.227 166 R C 1.016 177.321 176.300 0.008 0.000 1.103 166 R CA 1.463 57.568 56.100 0.008 0.000 0.983 166 R CB -0.059 30.249 30.300 0.013 0.000 0.874 166 R HN 0.334 nan 8.270 nan 0.000 0.451 167 G N 0.135 108.938 108.800 0.006 0.000 2.198 167 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.156 167 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.156 167 G C -0.936 173.967 174.900 0.006 0.000 1.012 167 G CA -0.090 45.013 45.100 0.005 0.000 0.692 167 G HN 0.356 nan 8.290 nan 0.000 0.492 168 D N 1.859 122.264 120.400 0.008 0.000 2.443 168 D HA 0.454 5.091 4.640 -0.004 0.000 0.239 168 D C 1.368 177.673 176.300 0.009 0.000 1.136 168 D CA 0.831 54.837 54.000 0.011 0.000 0.879 168 D CB 1.273 42.081 40.800 0.013 0.000 1.195 168 D HN 0.559 nan 8.370 nan 0.000 0.443 169 S N 1.179 116.887 115.700 0.013 0.000 2.596 169 S HA -0.014 4.454 4.470 -0.004 0.000 0.260 169 S C 1.220 175.830 174.600 0.018 0.000 1.336 169 S CA -0.769 57.440 58.200 0.014 0.000 0.993 169 S CB 0.640 63.856 63.200 0.027 0.000 0.923 169 S HN 0.419 nan 8.310 nan 0.000 0.567 170 L N 0.871 122.102 121.223 0.012 0.000 2.012 170 L HA -0.097 4.241 4.340 -0.004 0.000 0.210 170 L C 1.792 178.701 176.870 0.066 0.000 1.073 170 L CA 2.171 57.024 54.840 0.021 0.000 0.748 170 L CB -1.313 40.727 42.059 -0.032 0.000 0.891 170 L HN 0.761 nan 8.230 nan 0.000 0.431 171 D N 0.052 120.514 120.400 0.104 0.000 2.104 171 D HA -0.193 4.445 4.640 -0.004 0.000 0.194 171 D C 2.207 178.530 176.300 0.039 0.000 0.994 171 D CA 1.743 55.802 54.000 0.099 0.000 0.830 171 D CB -0.398 40.463 40.800 0.102 0.000 0.959 171 D HN 0.523 nan 8.370 nan 0.000 0.452 172 A N 0.201 123.039 122.820 0.031 0.000 1.933 172 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 172 A C 2.531 180.122 177.584 0.011 0.000 1.175 172 A CA 1.296 53.342 52.037 0.015 0.000 0.628 172 A CB -0.895 18.115 19.000 0.017 0.000 0.814 172 A HN 0.354 nan 8.150 nan 0.000 0.444 173 C N -1.281 118.029 119.300 0.017 0.000 2.446 173 C HA 0.128 4.585 4.460 -0.004 0.000 0.277 173 C C 3.333 178.328 174.990 0.008 0.000 1.275 173 C CA 0.697 59.723 59.018 0.014 0.000 1.727 173 C CB -1.217 26.533 27.740 0.016 0.000 2.010 173 C HN 0.708 nan 8.230 nan 0.000 0.486 174 A N 0.518 123.343 122.820 0.009 0.000 1.877 174 A HA -0.166 4.152 4.320 -0.004 0.000 0.216 174 A C 2.118 179.659 177.584 -0.072 0.000 1.186 174 A CA 1.579 53.606 52.037 -0.018 0.000 0.620 174 A CB -0.527 18.473 19.000 0.000 0.000 0.822 174 A HN 0.586 nan 8.150 nan 0.000 0.443 175 E N -0.443 119.719 120.200 -0.064 0.000 2.058 175 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 175 E C 2.034 178.602 176.600 -0.052 0.000 0.997 175 E CA 1.410 57.762 56.400 -0.079 0.000 0.801 175 E CB -0.586 29.083 29.700 -0.052 0.000 0.746 175 E HN 0.525 nan 8.360 nan 0.000 0.450 176 L N 0.883 122.093 121.223 -0.023 0.000 2.013 176 L HA -0.115 4.223 4.340 -0.004 0.000 0.212 176 L C 2.238 179.105 176.870 -0.005 0.000 1.073 176 L CA 2.536 57.372 54.840 -0.006 0.000 0.753 176 L CB -1.002 41.063 42.059 0.010 0.000 0.890 176 L HN 0.134 nan 8.230 nan 0.000 0.432 177 G N -0.910 107.886 108.800 -0.007 0.000 2.440 177 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.218 177 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.218 177 G C 1.720 176.620 174.900 0.001 0.000 1.154 177 G CA 0.872 45.975 45.100 0.005 0.000 0.767 177 G HN 0.433 nan 8.290 nan 0.000 0.552 178 R N 0.216 120.691 120.500 -0.041 0.000 2.081 178 R HA -0.030 4.308 4.340 -0.004 0.000 0.235 178 R C 2.537 178.829 176.300 -0.013 0.000 1.131 178 R CA 1.466 57.535 56.100 -0.051 0.000 0.960 178 R CB -0.267 29.897 30.300 -0.226 0.000 0.856 178 R HN 0.368 nan 8.270 nan 0.000 0.436 179 K N 1.261 121.648 120.400 -0.022 0.000 2.001 179 K HA -0.118 4.199 4.320 -0.004 0.000 0.208 179 K C 2.094 178.695 176.600 0.002 0.000 1.048 179 K CA 1.175 57.458 56.287 -0.005 0.000 0.932 179 K CB -0.091 32.406 32.500 -0.006 0.000 0.715 179 K HN 0.083 nan 8.250 nan 0.000 0.437 180 L N 1.257 122.482 121.223 0.003 0.000 2.079 180 L HA -0.228 4.110 4.340 -0.004 0.000 0.210 180 L C 2.404 179.265 176.870 -0.016 0.000 1.081 180 L CA 1.539 56.380 54.840 0.001 0.000 0.752 180 L CB -0.692 41.375 42.059 0.014 0.000 0.896 180 L HN 0.376 nan 8.230 nan 0.000 0.433 181 N N 0.355 119.054 118.700 -0.002 0.000 2.166 181 N HA -0.198 4.539 4.740 -0.004 0.000 0.186 181 N C 1.472 176.963 175.510 -0.031 0.000 1.019 181 N CA 1.245 54.292 53.050 -0.005 0.000 0.856 181 N CB -0.081 38.433 38.487 0.045 0.000 0.993 181 N HN 0.211 nan 8.380 nan 0.000 0.426 182 N N 0.086 118.781 118.700 -0.008 0.000 2.521 182 N HA -0.002 4.735 4.740 -0.004 0.000 0.188 182 N C 0.246 175.735 175.510 -0.036 0.000 1.146 182 N CA 0.505 53.552 53.050 -0.004 0.000 0.893 182 N CB 0.250 38.755 38.487 0.030 0.000 0.975 182 N HN 0.580 nan 8.380 nan 0.000 0.451 183 Q N -0.956 118.796 119.800 -0.079 0.000 2.164 183 Q HA 0.264 4.602 4.340 -0.004 0.000 0.226 183 Q C 0.397 176.304 176.000 -0.154 0.000 0.813 183 Q CA -0.217 55.563 55.803 -0.037 0.000 0.978 183 Q CB 1.610 30.357 28.738 0.015 0.000 1.149 183 Q HN 0.065 nan 8.270 nan 0.000 0.489 184 G N 0.238 108.811 108.800 -0.379 0.000 2.448 184 G HA2 0.575 4.533 3.960 -0.004 0.000 0.324 184 G HA3 0.575 4.533 3.960 -0.004 0.000 0.324 184 G C -1.106 173.414 174.900 -0.634 0.000 1.203 184 G CA -0.222 44.680 45.100 -0.330 0.000 0.954 184 G HN 0.121 nan 8.290 nan 0.000 0.480 185 H N 0.274 119.327 119.070 -0.028 0.000 2.877 185 H HA 0.530 5.084 4.556 -0.003 0.000 0.347 185 H C -0.946 174.353 175.328 -0.048 0.000 1.042 185 H CA -0.537 55.483 56.048 -0.047 0.000 1.276 185 H CB 2.256 31.981 29.762 -0.062 0.000 1.681 185 H HN 0.445 nan 8.280 nan 0.000 0.521 186 S N 2.491 118.203 115.700 0.020 0.000 2.570 186 S HA 0.632 5.100 4.470 -0.004 0.000 0.286 186 S C -0.500 174.067 174.600 -0.056 0.000 1.099 186 S CA -0.690 57.505 58.200 -0.009 0.000 0.913 186 S CB 2.394 65.580 63.200 -0.024 0.000 1.085 186 S HN 0.576 nan 8.310 nan 0.000 0.480 187 I N 1.013 121.539 120.570 -0.073 0.000 2.752 187 I HA 0.720 4.887 4.170 -0.004 0.000 0.295 187 I C -0.437 175.565 176.117 -0.193 0.000 1.219 187 I CA -0.165 61.036 61.300 -0.166 0.000 1.030 187 I CB 1.797 39.673 38.000 -0.207 0.000 1.259 187 I HN 0.790 nan 8.210 nan 0.000 0.423 188 G N 6.311 114.951 108.800 -0.267 0.000 2.481 188 G HA2 0.715 4.673 3.960 -0.004 0.000 0.315 188 G HA3 0.715 4.673 3.960 -0.004 0.000 0.315 188 G C -1.485 173.176 174.900 -0.398 0.000 1.231 188 G CA -0.612 44.312 45.100 -0.293 0.000 0.968 188 G HN 0.723 nan 8.290 nan 0.000 0.482 189 I N -1.161 119.131 120.570 -0.463 0.000 2.689 189 I HA 0.888 5.056 4.170 -0.004 0.000 0.299 189 I C -0.157 175.800 176.117 -0.267 0.000 1.059 189 I CA -1.451 59.632 61.300 -0.362 0.000 1.055 189 I CB 2.463 40.273 38.000 -0.316 0.000 1.243 189 I HN 0.658 nan 8.210 nan 0.000 0.425 190 A N 6.004 128.737 122.820 -0.145 0.000 2.318 190 A HA 0.694 5.012 4.320 -0.004 0.000 0.317 190 A C 0.224 177.765 177.584 -0.071 0.000 1.159 190 A CA -0.625 51.356 52.037 -0.094 0.000 0.799 190 A CB 0.919 19.881 19.000 -0.064 0.000 1.194 190 A HN 0.950 nan 8.150 nan 0.000 0.479 191 L N 2.091 123.259 121.223 -0.091 0.000 2.592 191 L HA 0.273 4.610 4.340 -0.004 0.000 0.227 191 L C 1.097 177.926 176.870 -0.069 0.000 1.127 191 L CA 0.696 55.464 54.840 -0.120 0.000 0.884 191 L CB 0.063 41.974 42.059 -0.245 0.000 1.065 191 L HN 0.824 nan 8.230 nan 0.000 0.457 192 G N -0.912 107.864 108.800 -0.040 0.000 2.698 192 G HA2 0.635 4.593 3.960 -0.004 0.000 0.293 192 G HA3 0.635 4.593 3.960 -0.004 0.000 0.293 192 G C -1.380 173.519 174.900 -0.001 0.000 1.437 192 G CA -0.007 45.084 45.100 -0.016 0.000 0.852 192 G HN -0.002 nan 8.290 nan 0.000 0.499 207 A N 2.794 125.629 122.820 0.024 0.000 2.322 207 A HA 0.768 5.086 4.320 -0.004 0.000 0.327 207 A C -0.765 176.838 177.584 0.031 0.000 1.134 207 A CA -0.651 51.401 52.037 0.026 0.000 0.831 207 A CB 0.798 19.815 19.000 0.028 0.000 1.288 207 A HN 0.654 nan 8.150 nan 0.000 0.472 208 D N 1.862 122.282 120.400 0.033 0.000 2.488 208 D HA 0.076 4.714 4.640 -0.004 0.000 0.238 208 D C -0.032 176.309 176.300 0.068 0.000 1.138 208 D CA 0.734 54.759 54.000 0.042 0.000 0.873 208 D CB 0.161 40.986 40.800 0.042 0.000 1.183 208 D HN 0.508 nan 8.370 nan 0.000 0.458 209 N N 0.199 118.957 118.700 0.097 0.000 2.850 209 N HA -0.215 4.522 4.740 -0.004 0.000 0.249 209 N C -0.180 175.436 175.510 0.177 0.000 1.060 209 N CA 0.914 54.073 53.050 0.182 0.000 0.825 209 N CB -1.041 37.538 38.487 0.154 0.000 1.132 209 N HN 0.737 nan 8.380 nan 0.000 0.564 210 E N 0.631 120.901 120.200 0.115 0.000 2.207 210 E HA 0.597 4.945 4.350 -0.004 0.000 0.270 210 E C -0.009 176.646 176.600 0.091 0.000 0.927 210 E CA -0.727 55.735 56.400 0.103 0.000 0.799 210 E CB 1.215 30.953 29.700 0.063 0.000 1.172 210 E HN 0.277 nan 8.360 nan 0.000 0.404 211 M N 1.424 121.092 119.600 0.114 0.000 2.619 211 M HA 0.539 5.017 4.480 -0.004 0.000 0.297 211 M C -1.042 175.314 176.300 0.094 0.000 1.229 211 M CA -0.978 54.376 55.300 0.091 0.000 0.860 211 M CB 2.080 34.773 32.600 0.155 0.000 1.741 211 M HN 0.328 nan 8.290 nan 0.000 0.462 212 E N 1.875 122.109 120.200 0.056 0.000 2.089 212 E HA 0.334 4.682 4.350 -0.004 0.000 0.284 212 E C -2.023 174.623 176.600 0.076 0.000 1.023 212 E CA -0.320 56.113 56.400 0.056 0.000 0.819 212 E CB 0.654 30.357 29.700 0.004 0.000 1.076 212 E HN 0.542 nan 8.360 nan 0.000 0.396 213 F N 4.431 124.363 119.950 -0.031 0.000 2.411 213 F HA 0.461 4.986 4.527 -0.004 0.000 0.355 213 F C 1.117 176.886 175.800 -0.052 0.000 1.117 213 F CA 0.421 58.398 58.000 -0.039 0.000 1.139 213 F CB 0.971 39.962 39.000 -0.015 0.000 1.120 213 F HN 0.645 nan 8.300 nan 0.000 0.493 214 G N 4.360 112.724 108.800 -0.727 0.000 2.248 214 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.263 214 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.263 214 G C -0.360 174.387 174.900 -0.256 0.000 1.082 214 G CA 0.009 44.812 45.100 -0.494 0.000 0.863 214 G HN 0.867 nan 8.290 nan 0.000 0.495 215 V N 0.275 120.053 119.914 -0.228 0.000 2.843 215 V HA 0.634 4.752 4.120 -0.004 0.000 0.305 215 V C 1.326 177.329 176.094 -0.153 0.000 1.065 215 V CA 0.849 63.056 62.300 -0.155 0.000 1.116 215 V CB 1.311 33.054 31.823 -0.134 0.000 0.968 215 V HN 1.090 nan 8.190 nan 0.000 0.487 216 G N 4.379 113.102 108.800 -0.129 0.000 2.451 216 G HA2 0.419 4.377 3.960 -0.004 0.000 0.303 216 G HA3 0.419 4.377 3.960 -0.004 0.000 0.303 216 G C 0.629 175.404 174.900 -0.208 0.000 1.166 216 G CA -0.271 44.748 45.100 -0.135 0.000 0.884 216 G HN 1.160 nan 8.290 nan 0.000 0.514 217 I N -1.663 118.724 120.570 -0.304 0.000 3.456 217 I HA 0.111 4.279 4.170 -0.004 0.000 0.291 217 I C 0.811 176.526 176.117 -0.671 0.000 1.307 217 I CA 0.578 61.642 61.300 -0.393 0.000 1.333 217 I CB -0.373 37.429 38.000 -0.331 0.000 1.032 217 I HN 0.522 nan 8.210 nan 0.000 0.506 218 H N 0.588 119.358 119.070 -0.500 0.000 2.784 218 H HA 0.437 4.991 4.556 -0.004 0.000 0.273 218 H C 1.521 176.467 175.328 -0.637 0.000 1.112 218 H CA 0.250 55.667 56.048 -1.053 0.000 1.162 218 H CB 1.074 30.393 29.762 -0.737 0.000 1.586 218 H HN 0.485 nan 8.280 nan 0.000 0.548 219 G N 0.964 109.628 108.800 -0.227 0.000 2.238 219 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.217 219 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.217 219 G C -0.026 174.842 174.900 -0.053 0.000 0.996 219 G CA -0.367 44.688 45.100 -0.075 0.000 0.632 219 G HN 0.352 nan 8.290 nan 0.000 0.503 220 E N 2.133 122.292 120.200 -0.068 0.000 2.534 220 E HA 0.371 4.718 4.350 -0.004 0.000 0.264 220 E C -1.969 174.583 176.600 -0.079 0.000 0.981 220 E CA -0.171 56.173 56.400 -0.093 0.000 0.948 220 E CB 0.437 30.077 29.700 -0.100 0.000 0.934 220 E HN 0.363 nan 8.360 nan 0.000 0.459 221 P HA 0.147 nan 4.420 nan 0.000 0.276 221 P C 0.104 177.370 177.300 -0.056 0.000 1.261 221 P CA -0.312 62.758 63.100 -0.051 0.000 0.800 221 P CB 0.822 32.499 31.700 -0.037 0.000 1.066 222 G N -0.369 108.408 108.800 -0.038 0.000 2.773 222 G HA2 0.247 4.205 3.960 -0.004 0.000 0.186 222 G HA3 0.247 4.205 3.960 -0.004 0.000 0.186 222 G C 0.939 175.837 174.900 -0.002 0.000 1.411 222 G CA -0.572 44.502 45.100 -0.043 0.000 1.054 222 G HN 0.378 nan 8.290 nan 0.000 0.579 223 I N 0.404 121.005 120.570 0.051 0.000 2.277 223 I HA 0.122 4.290 4.170 -0.004 0.000 0.243 223 I C 0.557 176.729 176.117 0.092 0.000 1.094 223 I CA 1.292 62.649 61.300 0.096 0.000 1.393 223 I CB -0.138 37.992 38.000 0.216 0.000 1.078 223 I HN 0.601 nan 8.210 nan 0.000 0.417 224 D N -1.428 119.050 120.400 0.130 0.000 2.768 224 D HA 0.319 4.957 4.640 -0.004 0.000 0.327 224 D C -0.519 175.838 176.300 0.095 0.000 1.302 224 D CA -0.846 53.203 54.000 0.082 0.000 0.897 224 D CB 0.693 41.524 40.800 0.053 0.000 1.420 224 D HN -0.184 nan 8.370 nan 0.000 0.494 225 R N -0.593 119.944 120.500 0.061 0.000 2.474 225 R HA 0.804 5.142 4.340 -0.004 0.000 0.295 225 R C -0.008 176.321 176.300 0.047 0.000 0.980 225 R CA -0.759 55.378 56.100 0.062 0.000 0.934 225 R CB 1.596 31.921 30.300 0.042 0.000 1.101 225 R HN 0.602 nan 8.270 nan 0.000 0.469 226 R N 1.311 121.845 120.500 0.056 0.000 2.752 226 R HA 0.529 4.866 4.340 -0.004 0.000 0.271 226 R C -3.118 173.217 176.300 0.058 0.000 1.026 226 R CA -2.270 53.844 56.100 0.023 0.000 0.901 226 R CB 1.133 31.405 30.300 -0.046 0.000 1.243 226 R HN 0.286 nan 8.270 nan 0.000 0.463 227 P HA 0.085 nan 4.420 nan 0.000 0.271 227 P C -1.292 176.089 177.300 0.136 0.000 1.218 227 P CA -0.191 62.957 63.100 0.079 0.000 0.780 227 P CB 0.249 31.969 31.700 0.033 0.000 0.901 228 F N 2.555 122.522 119.950 0.029 0.000 2.391 228 F HA 0.294 4.820 4.527 -0.003 0.000 0.359 228 F C 0.885 176.708 175.800 0.039 0.000 1.122 228 F CA 0.359 58.387 58.000 0.048 0.000 1.120 228 F CB 0.775 39.815 39.000 0.066 0.000 1.142 228 F HN 0.182 nan 8.300 nan 0.000 0.483 229 S N 2.378 117.815 115.700 -0.438 0.000 2.452 229 S HA 0.143 4.611 4.470 -0.004 0.000 0.225 229 S C 0.112 174.389 174.600 -0.537 0.000 1.057 229 S CA 0.538 58.530 58.200 -0.346 0.000 0.949 229 S CB -0.001 63.080 63.200 -0.197 0.000 0.836 229 S HN 0.734 nan 8.310 nan 0.000 0.518 230 S N -0.380 114.841 115.700 -0.799 0.000 2.615 230 S HA 0.489 4.957 4.470 -0.004 0.000 0.269 230 S C 0.099 174.336 174.600 -0.606 0.000 1.161 230 S CA -0.724 57.098 58.200 -0.629 0.000 0.817 230 S CB 0.775 63.826 63.200 -0.248 0.000 1.131 230 S HN 0.003 nan 8.310 nan 0.000 0.467 231 L N 1.373 122.506 121.223 -0.151 0.000 2.017 231 L HA 0.080 4.417 4.340 -0.004 0.000 0.208 231 L C 1.812 178.727 176.870 0.074 0.000 1.073 231 L CA 2.260 57.179 54.840 0.133 0.000 0.745 231 L CB -1.204 40.950 42.059 0.158 0.000 0.894 231 L HN 0.854 nan 8.230 nan 0.000 0.432 232 D N -0.797 119.602 120.400 -0.001 0.000 2.104 232 D HA -0.220 4.418 4.640 -0.004 0.000 0.194 232 D C 2.233 178.534 176.300 0.002 0.000 0.994 232 D CA 1.359 55.357 54.000 -0.004 0.000 0.830 232 D CB -0.091 40.691 40.800 -0.030 0.000 0.959 232 D HN 0.488 nan 8.370 nan 0.000 0.452 233 Q N -0.401 119.374 119.800 -0.041 0.000 2.167 233 Q HA -0.058 4.280 4.340 -0.004 0.000 0.202 233 Q C 2.059 178.072 176.000 0.021 0.000 0.970 233 Q CA 1.197 56.978 55.803 -0.037 0.000 0.855 233 Q CB 0.052 28.732 28.738 -0.097 0.000 0.911 233 Q HN 0.218 nan 8.270 nan 0.000 0.438 234 T N 0.210 114.801 114.554 0.063 0.000 2.737 234 T HA -0.112 4.236 4.350 -0.004 0.000 0.265 234 T C 1.991 176.867 174.700 0.294 0.000 1.038 234 T CA 1.213 63.448 62.100 0.225 0.000 1.144 234 T CB -0.236 68.882 68.868 0.417 0.000 0.866 234 T HN 0.043 nan 8.240 nan 0.000 0.434 235 V N 2.312 122.397 119.914 0.285 0.000 2.287 235 V HA -0.225 3.892 4.120 -0.004 0.000 0.248 235 V C 2.406 178.633 176.094 0.221 0.000 1.053 235 V CA 1.867 64.331 62.300 0.272 0.000 1.027 235 V CB -0.679 31.248 31.823 0.174 0.000 0.646 235 V HN 0.436 nan 8.190 nan 0.000 0.447 236 D N 0.364 120.845 120.400 0.135 0.000 2.126 236 D HA -0.235 4.403 4.640 -0.004 0.000 0.190 236 D C 2.179 178.600 176.300 0.201 0.000 1.001 236 D CA 2.043 56.119 54.000 0.126 0.000 0.841 236 D CB -0.337 40.492 40.800 0.048 0.000 0.949 236 D HN 0.814 nan 8.370 nan 0.000 0.446 237 E N 0.030 120.328 120.200 0.163 0.000 2.208 237 E HA -0.081 4.267 4.350 -0.004 0.000 0.193 237 E C 2.178 178.967 176.600 0.314 0.000 0.988 237 E CA 0.465 56.955 56.400 0.149 0.000 0.828 237 E CB -0.315 29.367 29.700 -0.030 0.000 0.763 237 E HN 0.249 nan 8.360 nan 0.000 0.478 238 M N 0.423 120.253 119.600 0.383 0.000 2.067 238 M HA -0.090 4.387 4.480 -0.004 0.000 0.260 238 M C 2.214 178.653 176.300 0.231 0.000 1.069 238 M CA 1.666 57.156 55.300 0.318 0.000 1.117 238 M CB -0.403 32.347 32.600 0.250 0.000 1.334 238 M HN 0.129 nan 8.290 nan 0.000 0.407 239 F N 1.710 121.725 119.950 0.109 0.000 2.095 239 F HA -0.276 4.249 4.527 -0.004 0.000 0.298 239 F C 1.919 177.745 175.800 0.043 0.000 1.104 239 F CA 1.872 59.907 58.000 0.059 0.000 1.232 239 F CB -0.294 38.732 39.000 0.044 0.000 0.987 239 F HN 0.158 nan 8.300 nan 0.000 0.475 240 D N -0.662 119.849 120.400 0.184 0.000 2.178 240 D HA -0.134 4.504 4.640 -0.004 0.000 0.201 240 D C 2.246 178.539 176.300 -0.012 0.000 0.980 240 D CA 1.781 55.815 54.000 0.057 0.000 0.842 240 D CB -0.648 40.214 40.800 0.104 0.000 0.948 240 D HN 0.311 nan 8.370 nan 0.000 0.472 241 T N 0.961 115.553 114.554 0.063 0.000 2.904 241 T HA 0.011 4.359 4.350 -0.004 0.000 0.267 241 T C 2.224 176.900 174.700 -0.040 0.000 1.059 241 T CA 0.281 62.419 62.100 0.065 0.000 1.137 241 T CB -0.054 68.942 68.868 0.214 0.000 0.879 241 T HN 0.119 nan 8.240 nan 0.000 0.467 242 L N 0.437 121.596 121.223 -0.107 0.000 2.083 242 L HA -0.033 4.305 4.340 -0.004 0.000 0.209 242 L C 2.384 179.095 176.870 -0.265 0.000 1.083 242 L CA 1.103 55.835 54.840 -0.179 0.000 0.752 242 L CB -0.624 41.306 42.059 -0.216 0.000 0.899 242 L HN 0.252 nan 8.230 nan 0.000 0.433 243 L N -1.237 119.800 121.223 -0.311 0.000 2.023 243 L HA -0.144 4.194 4.340 -0.004 0.000 0.205 243 L C 2.534 179.309 176.870 -0.158 0.000 1.073 243 L CA 0.775 55.448 54.840 -0.279 0.000 0.745 243 L CB -0.577 41.312 42.059 -0.283 0.000 0.900 243 L HN 0.019 nan 8.230 nan 0.000 0.435 244 V N 0.176 120.029 119.914 -0.102 0.000 2.407 244 V HA -0.233 3.884 4.120 -0.004 0.000 0.248 244 V C 1.612 177.683 176.094 -0.037 0.000 1.055 244 V CA 1.717 63.986 62.300 -0.051 0.000 1.049 244 V CB -0.630 31.181 31.823 -0.021 0.000 0.662 244 V HN 0.461 nan 8.190 nan 0.000 0.455 245 N N 0.267 118.940 118.700 -0.046 0.000 2.336 245 N HA 0.084 4.822 4.740 -0.004 0.000 0.189 245 N C 1.672 177.170 175.510 -0.019 0.000 1.113 245 N CA 0.747 53.778 53.050 -0.032 0.000 0.858 245 N CB 0.230 38.691 38.487 -0.044 0.000 0.970 245 N HN 0.416 nan 8.380 nan 0.000 0.471 246 G N -0.329 108.442 108.800 -0.049 0.000 2.418 246 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.217 246 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.217 246 G C 0.743 175.702 174.900 0.098 0.000 1.158 246 G CA 0.387 45.461 45.100 -0.043 0.000 0.771 246 G HN 0.336 nan 8.290 nan 0.000 0.545 247 S N -0.192 115.552 115.700 0.073 0.000 2.510 247 S HA 0.430 4.897 4.470 -0.004 0.000 0.279 247 S C -1.279 173.455 174.600 0.223 0.000 1.284 247 S CA -0.495 57.781 58.200 0.126 0.000 1.059 247 S CB 0.288 63.532 63.200 0.074 0.000 0.901 247 S HN 0.288 nan 8.310 nan 0.000 0.491 248 Y N 4.552 124.894 120.300 0.071 0.000 2.358 248 Y HA 0.382 4.930 4.550 -0.004 0.000 0.324 248 Y C -1.033 174.925 175.900 0.098 0.000 1.123 248 Y CA -1.178 56.961 58.100 0.065 0.000 1.067 248 Y CB 0.988 39.470 38.460 0.037 0.000 1.230 248 Y HN 0.874 nan 8.280 nan 0.000 0.429 249 H N 6.405 125.336 119.070 -0.231 0.000 2.505 249 H HA 0.848 5.402 4.556 -0.004 0.000 0.338 249 H C -1.006 174.003 175.328 -0.532 0.000 1.057 249 H CA -0.496 55.367 56.048 -0.309 0.000 1.202 249 H CB 0.837 30.524 29.762 -0.125 0.000 1.466 249 H HN 0.734 nan 8.280 nan 0.000 0.499 250 R N 2.957 122.831 120.500 -1.044 0.000 2.712 250 R HA 0.300 4.638 4.340 -0.004 0.000 0.272 250 R C -1.680 174.280 176.300 -0.567 0.000 1.032 250 R CA -0.703 54.878 56.100 -0.865 0.000 0.874 250 R CB 0.059 29.842 30.300 -0.862 0.000 1.256 250 R HN 0.607 nan 8.270 nan 0.000 0.468 251 T N 2.311 116.631 114.554 -0.389 0.000 2.845 251 T HA 0.591 4.939 4.350 -0.004 0.000 0.288 251 T C -0.005 174.563 174.700 -0.219 0.000 0.980 251 T CA -0.403 61.554 62.100 -0.237 0.000 1.071 251 T CB 0.501 69.266 68.868 -0.171 0.000 0.941 251 T HN 0.318 nan 8.240 nan 0.000 0.487 252 L N 2.452 123.551 121.223 -0.207 0.000 2.370 252 L HA 0.651 4.989 4.340 -0.004 0.000 0.266 252 L C 0.023 176.606 176.870 -0.479 0.000 1.002 252 L CA -1.126 53.502 54.840 -0.354 0.000 0.818 252 L CB 2.312 44.136 42.059 -0.393 0.000 1.325 252 L HN 0.414 nan 8.230 nan 0.000 0.418 253 R N 1.254 121.394 120.500 -0.601 0.000 2.393 253 R HA 0.706 5.044 4.340 -0.004 0.000 0.310 253 R C -1.719 174.282 176.300 -0.499 0.000 0.968 253 R CA -0.247 55.618 56.100 -0.391 0.000 0.867 253 R CB 0.945 31.059 30.300 -0.310 0.000 1.124 253 R HN 0.357 nan 8.270 nan 0.000 0.450 254 F N 2.113 122.263 119.950 0.333 0.000 2.588 254 F HA 0.349 4.874 4.527 -0.004 0.000 0.314 254 F C -0.559 175.555 175.800 0.523 0.000 1.069 254 F CA -0.916 57.337 58.000 0.422 0.000 0.931 254 F CB 1.208 40.335 39.000 0.211 0.000 1.260 254 F HN 0.426 nan 8.300 nan 0.000 0.465 255 W N 3.915 125.465 121.300 0.417 0.000 2.345 255 W HA 0.157 4.815 4.660 -0.004 0.000 0.308 255 W C -0.705 175.786 176.519 -0.047 0.000 1.273 255 W CA -0.036 57.227 57.345 -0.137 0.000 1.243 255 W CB 0.943 30.178 29.460 -0.376 0.000 1.260 255 W HN 0.432 nan 8.180 nan 0.000 0.509 256 D N 6.601 126.547 120.400 -0.757 0.000 2.428 256 D HA -0.043 4.595 4.640 -0.004 0.000 0.221 256 D C 0.757 176.531 176.300 -0.876 0.000 1.123 256 D CA -0.349 53.264 54.000 -0.646 0.000 0.869 256 D CB 0.415 40.909 40.800 -0.510 0.000 1.032 256 D HN 0.480 nan 8.370 nan 0.000 0.506 257 Y N 2.228 122.316 120.300 -0.353 0.000 2.509 257 Y HA 0.040 4.588 4.550 -0.004 0.000 0.293 257 Y C 1.741 177.643 175.900 0.003 0.000 1.133 257 Y CA 0.638 58.706 58.100 -0.052 0.000 1.283 257 Y CB -0.257 38.369 38.460 0.277 0.000 1.001 257 Y HN 0.309 nan 8.280 nan 0.000 0.555 258 Q N 0.201 119.747 119.800 -0.423 0.000 2.269 258 Q HA -0.048 4.290 4.340 -0.004 0.000 0.201 258 Q C 1.872 177.777 176.000 -0.160 0.000 0.946 258 Q CA 1.121 56.801 55.803 -0.205 0.000 0.877 258 Q CB 0.115 28.675 28.738 -0.295 0.000 0.963 258 Q HN 0.681 nan 8.270 nan 0.000 0.472 259 Q N -1.013 118.614 119.800 -0.288 0.000 2.402 259 Q HA 0.133 4.470 4.340 -0.004 0.000 0.206 259 Q C 0.488 176.287 176.000 -0.336 0.000 0.919 259 Q CA 0.473 56.117 55.803 -0.264 0.000 0.923 259 Q CB 0.855 29.426 28.738 -0.279 0.000 1.048 259 Q HN 0.396 nan 8.270 nan 0.000 0.515 260 G N 2.448 110.906 108.800 -0.571 0.000 2.324 260 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.292 260 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.292 260 G C -0.107 174.131 174.900 -1.103 0.000 1.079 260 G CA 0.490 45.070 45.100 -0.867 0.000 1.026 260 G HN 0.451 nan 8.290 nan 0.000 0.506 261 S N -1.718 112.956 115.700 -1.711 0.000 2.567 261 S HA 0.618 5.086 4.470 -0.004 0.000 0.270 261 S C -0.531 173.378 174.600 -1.151 0.000 1.152 261 S CA -0.961 56.505 58.200 -1.224 0.000 0.835 261 S CB 0.780 63.698 63.200 -0.469 0.000 1.115 261 S HN 0.890 nan 8.310 nan 0.000 0.459 262 W N 1.352 122.492 121.300 -0.266 0.000 2.308 262 W HA 0.513 5.170 4.660 -0.004 0.000 0.324 262 W C 0.601 177.069 176.519 -0.086 0.000 1.387 262 W CA 0.287 57.612 57.345 -0.034 0.000 1.250 262 W CB 0.611 30.134 29.460 0.106 0.000 1.257 262 W HN 0.766 nan 8.180 nan 0.000 0.554 263 Q N 3.236 123.160 119.800 0.207 0.000 2.333 263 Q HA 0.254 4.592 4.340 -0.004 0.000 0.267 263 Q C -0.716 175.381 176.000 0.161 0.000 1.012 263 Q CA -0.467 55.407 55.803 0.119 0.000 0.824 263 Q CB 1.226 29.990 28.738 0.043 0.000 1.290 263 Q HN 0.446 nan 8.270 nan 0.000 0.449 264 E N 2.364 122.618 120.200 0.090 0.000 2.231 264 E HA 0.331 4.678 4.350 -0.004 0.000 0.277 264 E C -0.871 175.768 176.600 0.065 0.000 0.999 264 E CA -0.515 55.909 56.400 0.041 0.000 0.827 264 E CB 1.683 31.382 29.700 -0.002 0.000 1.101 264 E HN 0.494 nan 8.360 nan 0.000 0.393 265 E N 2.286 122.526 120.200 0.067 0.000 2.244 265 E HA 0.080 4.428 4.350 -0.004 0.000 0.260 265 E C -1.155 175.476 176.600 0.051 0.000 0.884 265 E CA -0.414 56.054 56.400 0.114 0.000 0.777 265 E CB 1.342 31.209 29.700 0.279 0.000 1.197 265 E HN 0.351 nan 8.360 nan 0.000 0.416 266 Q N 3.455 123.277 119.800 0.036 0.000 2.293 266 Q HA 0.104 4.442 4.340 -0.004 0.000 0.263 266 Q C -0.719 175.306 176.000 0.042 0.000 1.002 266 Q CA 0.320 56.135 55.803 0.019 0.000 0.910 266 Q CB 0.910 29.702 28.738 0.089 0.000 1.185 266 Q HN 0.482 nan 8.270 nan 0.000 0.401 267 Q N 1.347 121.139 119.800 -0.013 0.000 2.421 267 Q HA 0.610 4.948 4.340 -0.004 0.000 0.280 267 Q C -1.125 174.872 176.000 -0.004 0.000 1.085 267 Q CA -0.945 54.870 55.803 0.020 0.000 0.807 267 Q CB 1.950 30.715 28.738 0.045 0.000 1.405 267 Q HN 0.279 nan 8.270 nan 0.000 0.419 268 T N 1.460 116.041 114.554 0.046 0.000 2.841 268 T HA 0.394 4.741 4.350 -0.004 0.000 0.285 268 T C -0.862 173.881 174.700 0.072 0.000 0.991 268 T CA -0.792 61.347 62.100 0.064 0.000 0.966 268 T CB 1.189 70.105 68.868 0.080 0.000 0.962 268 T HN 0.333 nan 8.240 nan 0.000 0.438 269 K N 2.840 123.305 120.400 0.109 0.000 2.130 269 K HA 0.451 4.769 4.320 -0.004 0.000 0.268 269 K C -0.103 176.588 176.600 0.151 0.000 0.983 269 K CA -1.099 55.276 56.287 0.146 0.000 0.893 269 K CB 1.024 33.652 32.500 0.214 0.000 1.066 269 K HN 0.384 nan 8.250 nan 0.000 0.450 270 Q N 2.742 122.623 119.800 0.136 0.000 2.230 270 Q HA 0.321 4.659 4.340 -0.004 0.000 0.253 270 Q C -2.215 173.844 176.000 0.098 0.000 0.919 270 Q CA -2.226 53.634 55.803 0.094 0.000 0.908 270 Q CB 0.960 29.733 28.738 0.059 0.000 1.245 270 Q HN 0.443 nan 8.270 nan 0.000 0.437 271 P HA 0.041 nan 4.420 nan 0.000 0.271 271 P C -0.137 177.054 177.300 -0.183 0.000 1.244 271 P CA -0.160 62.837 63.100 -0.172 0.000 0.793 271 P CB 0.700 32.315 31.700 -0.141 0.000 0.984 272 L N 0.686 121.713 121.223 -0.326 0.000 2.439 272 L HA 0.189 4.526 4.340 -0.004 0.000 0.269 272 L C 1.180 177.975 176.870 -0.124 0.000 1.179 272 L CA 0.357 55.081 54.840 -0.193 0.000 0.828 272 L CB -0.194 41.723 42.059 -0.237 0.000 1.106 272 L HN 0.526 nan 8.230 nan 0.000 0.467 273 Q N 0.828 120.592 119.800 -0.061 0.000 2.565 273 Q HA 0.378 4.716 4.340 -0.004 0.000 0.294 273 Q C -0.951 175.043 176.000 -0.009 0.000 1.005 273 Q CA -0.919 54.863 55.803 -0.034 0.000 0.771 273 Q CB 1.532 30.254 28.738 -0.026 0.000 1.486 273 Q HN 0.424 nan 8.270 nan 0.000 0.422 274 S N -0.704 114.997 115.700 0.001 0.000 2.544 274 S HA 0.367 4.835 4.470 -0.004 0.000 0.290 274 S C 1.069 175.673 174.600 0.007 0.000 1.276 274 S CA 1.615 59.821 58.200 0.010 0.000 1.075 274 S CB -0.635 62.571 63.200 0.011 0.000 0.849 274 S HN 1.293 nan 8.310 nan 0.000 0.494 275 G N 4.251 113.056 108.800 0.009 0.000 2.232 275 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.226 275 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.226 275 G C -0.271 174.633 174.900 0.007 0.000 0.996 275 G CA 0.034 45.138 45.100 0.007 0.000 0.626 275 G HN 0.690 nan 8.290 nan 0.000 0.509 276 D N 1.203 121.608 120.400 0.008 0.000 2.382 276 D HA 0.539 5.176 4.640 -0.004 0.000 0.245 276 D C 0.964 177.269 176.300 0.008 0.000 1.120 276 D CA 0.262 54.267 54.000 0.008 0.000 0.890 276 D CB 0.617 41.420 40.800 0.006 0.000 1.201 276 D HN 0.474 nan 8.370 nan 0.000 0.433 277 R N 0.428 120.930 120.500 0.004 0.000 2.664 277 R HA 0.716 5.053 4.340 -0.004 0.000 0.286 277 R C -0.518 175.774 176.300 -0.013 0.000 0.967 277 R CA -1.039 55.058 56.100 -0.004 0.000 0.933 277 R CB 1.831 32.127 30.300 -0.008 0.000 1.146 277 R HN 0.277 nan 8.270 nan 0.000 0.468 278 V N -0.962 118.936 119.914 -0.026 0.000 3.114 278 V HA 0.608 4.726 4.120 -0.004 0.000 0.308 278 V C -0.576 175.456 176.094 -0.104 0.000 1.168 278 V CA -1.084 61.190 62.300 -0.043 0.000 1.015 278 V CB 2.032 33.853 31.823 -0.003 0.000 1.050 278 V HN 0.644 nan 8.190 nan 0.000 0.433 279 I N 2.618 123.086 120.570 -0.170 0.000 2.353 279 I HA 0.728 4.895 4.170 -0.004 0.000 0.293 279 I C 0.578 176.601 176.117 -0.157 0.000 0.992 279 I CA -0.499 60.626 61.300 -0.293 0.000 1.268 279 I CB 1.689 39.347 38.000 -0.571 0.000 1.387 279 I HN 0.978 nan 8.210 nan 0.000 0.478 280 A N 7.190 129.962 122.820 -0.081 0.000 2.292 280 A HA 0.660 4.977 4.320 -0.004 0.000 0.319 280 A C -0.925 176.662 177.584 0.004 0.000 1.206 280 A CA -0.444 51.613 52.037 0.034 0.000 0.835 280 A CB 1.003 20.120 19.000 0.195 0.000 1.164 280 A HN 0.577 nan 8.150 nan 0.000 0.505 281 L N 4.067 125.304 121.223 0.024 0.000 2.294 281 L HA 0.580 4.918 4.340 -0.004 0.000 0.283 281 L C -0.961 175.973 176.870 0.107 0.000 1.015 281 L CA -0.242 54.616 54.840 0.031 0.000 0.831 281 L CB 1.448 43.510 42.059 0.005 0.000 1.217 281 L HN 0.329 nan 8.230 nan 0.000 0.420 282 V N 5.358 125.344 119.914 0.120 0.000 2.320 282 V HA 0.385 4.503 4.120 -0.004 0.000 0.265 282 V C -0.045 176.149 176.094 0.165 0.000 1.048 282 V CA -0.474 61.920 62.300 0.156 0.000 0.865 282 V CB 0.706 32.605 31.823 0.127 0.000 1.043 282 V HN 0.852 nan 8.190 nan 0.000 0.474 283 N N 4.083 122.910 118.700 0.211 0.000 2.408 283 N HA 0.230 4.967 4.740 -0.004 0.000 0.280 283 N C -0.322 175.309 175.510 0.202 0.000 1.002 283 N CA -0.442 52.743 53.050 0.226 0.000 0.907 283 N CB 1.145 39.757 38.487 0.208 0.000 1.161 283 N HN 0.542 nan 8.380 nan 0.000 0.488 284 N N 3.607 122.395 118.700 0.145 0.000 2.431 284 N HA 0.078 4.816 4.740 -0.004 0.000 0.265 284 N C 0.521 176.088 175.510 0.096 0.000 1.184 284 N CA 0.107 53.225 53.050 0.113 0.000 0.943 284 N CB 0.375 38.889 38.487 0.044 0.000 1.080 284 N HN 0.643 nan 8.380 nan 0.000 0.477 285 L N 2.467 123.751 121.223 0.101 0.000 2.610 285 L HA 0.183 4.521 4.340 -0.004 0.000 0.232 285 L C 1.531 178.434 176.870 0.055 0.000 1.149 285 L CA 0.684 55.562 54.840 0.062 0.000 0.872 285 L CB -0.157 41.920 42.059 0.030 0.000 0.992 285 L HN 0.871 nan 8.230 nan 0.000 0.447 286 G N -1.476 107.355 108.800 0.052 0.000 3.611 286 G HA2 -0.056 3.901 3.960 -0.004 0.000 0.217 286 G HA3 -0.056 3.901 3.960 -0.004 0.000 0.217 286 G C 0.569 175.486 174.900 0.028 0.000 1.023 286 G CA 0.123 45.245 45.100 0.037 0.000 0.887 286 G HN 0.178 nan 8.290 nan 0.000 0.420 287 A N 0.669 123.510 122.820 0.034 0.000 2.609 287 A HA 0.649 4.966 4.320 -0.004 0.000 0.286 287 A C 0.491 178.093 177.584 0.029 0.000 1.138 287 A CA 0.896 52.948 52.037 0.026 0.000 0.960 287 A CB 0.287 19.300 19.000 0.022 0.000 1.208 287 A HN 0.361 nan 8.150 nan 0.000 0.541 288 T N 3.326 117.906 114.554 0.043 0.000 2.806 288 T HA 0.454 4.802 4.350 -0.004 0.000 0.290 288 T C -2.685 172.026 174.700 0.018 0.000 0.966 288 T CA -0.850 61.276 62.100 0.044 0.000 1.060 288 T CB 1.070 69.992 68.868 0.090 0.000 0.927 288 T HN 0.110 nan 8.240 nan 0.000 0.485 289 P HA 0.065 nan 4.420 nan 0.000 0.266 289 P C 0.772 178.070 177.300 -0.003 0.000 1.195 289 P CA -0.441 62.666 63.100 0.012 0.000 0.768 289 P CB 0.491 32.204 31.700 0.022 0.000 0.838 290 L N 3.620 124.843 121.223 -0.000 0.000 2.201 290 L HA -0.157 4.181 4.340 -0.004 0.000 0.212 290 L C 2.085 178.965 176.870 0.017 0.000 1.105 290 L CA 2.123 56.941 54.840 -0.037 0.000 0.775 290 L CB -1.341 40.710 42.059 -0.013 0.000 0.913 290 L HN 0.416 nan 8.230 nan 0.000 0.440 291 S N -0.814 114.942 115.700 0.094 0.000 2.365 291 S HA -0.290 4.178 4.470 -0.004 0.000 0.225 291 S C 1.792 176.451 174.600 0.098 0.000 1.039 291 S CA 1.655 59.943 58.200 0.145 0.000 1.033 291 S CB -0.892 62.366 63.200 0.096 0.000 0.887 291 S HN 0.679 nan 8.310 nan 0.000 0.447 292 E N 1.294 121.509 120.200 0.025 0.000 2.106 292 E HA 0.019 4.367 4.350 -0.004 0.000 0.192 292 E C 2.130 178.666 176.600 -0.107 0.000 0.984 292 E CA 1.080 57.466 56.400 -0.023 0.000 0.806 292 E CB -0.396 29.285 29.700 -0.032 0.000 0.750 292 E HN 0.523 nan 8.360 nan 0.000 0.458 293 L N -0.082 121.053 121.223 -0.146 0.000 2.131 293 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 293 L C 2.067 178.849 176.870 -0.147 0.000 1.092 293 L CA 1.175 55.884 54.840 -0.219 0.000 0.759 293 L CB -0.389 41.525 42.059 -0.241 0.000 0.903 293 L HN 0.218 nan 8.230 nan 0.000 0.435 294 Y N -0.346 119.956 120.300 0.004 0.000 2.373 294 Y HA -0.097 4.450 4.550 -0.004 0.000 0.293 294 Y C 2.545 178.478 175.900 0.054 0.000 1.129 294 Y CA 0.636 58.766 58.100 0.050 0.000 1.226 294 Y CB -0.266 38.215 38.460 0.036 0.000 1.000 294 Y HN 0.149 nan 8.280 nan 0.000 0.549 295 G N -0.685 108.199 108.800 0.141 0.000 2.403 295 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.216 295 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.216 295 G C 1.691 176.606 174.900 0.024 0.000 1.154 295 G CA 1.029 46.170 45.100 0.070 0.000 0.784 295 G HN 0.220 nan 8.290 nan 0.000 0.538 296 V N -0.045 119.843 119.914 -0.043 0.000 2.261 296 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 296 V C 2.279 178.397 176.094 0.040 0.000 1.047 296 V CA 1.860 64.112 62.300 -0.080 0.000 1.015 296 V CB -0.743 30.901 31.823 -0.299 0.000 0.642 296 V HN 0.441 nan 8.190 nan 0.000 0.446 297 Y N 1.650 121.940 120.300 -0.016 0.000 2.128 297 Y HA -0.317 4.231 4.550 -0.003 0.000 0.284 297 Y C 2.534 178.451 175.900 0.028 0.000 1.154 297 Y CA 2.172 60.290 58.100 0.029 0.000 1.149 297 Y CB -0.587 37.921 38.460 0.080 0.000 0.976 297 Y HN 0.384 nan 8.280 nan 0.000 0.505 298 N N 0.037 118.771 118.700 0.058 0.000 2.061 298 N HA -0.260 4.478 4.740 -0.004 0.000 0.193 298 N C 1.988 177.421 175.510 -0.129 0.000 1.030 298 N CA 1.792 54.817 53.050 -0.042 0.000 0.856 298 N CB -0.314 38.188 38.487 0.024 0.000 1.023 298 N HN 0.172 nan 8.380 nan 0.000 0.424 299 R N 0.308 120.751 120.500 -0.095 0.000 2.066 299 R HA 0.021 4.358 4.340 -0.004 0.000 0.232 299 R C 2.103 178.289 176.300 -0.189 0.000 1.131 299 R CA 1.016 57.047 56.100 -0.114 0.000 0.955 299 R CB -1.206 29.059 30.300 -0.058 0.000 0.851 299 R HN 0.412 nan 8.270 nan 0.000 0.432 300 L N 0.678 121.794 121.223 -0.178 0.000 2.079 300 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 300 L C 2.053 178.731 176.870 -0.320 0.000 1.081 300 L CA 2.611 57.323 54.840 -0.213 0.000 0.752 300 L CB -1.004 41.011 42.059 -0.072 0.000 0.896 300 L HN 0.529 nan 8.230 nan 0.000 0.433 301 T N -5.171 109.135 114.554 -0.413 0.000 2.821 301 T HA -0.149 4.198 4.350 -0.004 0.000 0.267 301 T C 1.785 176.330 174.700 -0.257 0.000 1.046 301 T CA 1.570 63.446 62.100 -0.373 0.000 1.139 301 T CB -1.088 67.517 68.868 -0.440 0.000 0.871 301 T HN 0.377 nan 8.240 nan 0.000 0.454 302 T N 1.911 116.321 114.554 -0.241 0.000 2.720 302 T HA -0.070 4.277 4.350 -0.004 0.000 0.268 302 T C 2.204 176.750 174.700 -0.256 0.000 1.037 302 T CA 1.109 63.090 62.100 -0.200 0.000 1.144 302 T CB -0.203 68.567 68.868 -0.164 0.000 0.864 302 T HN 0.286 nan 8.240 nan 0.000 0.444 303 R N 0.536 120.788 120.500 -0.413 0.000 2.090 303 R HA 0.096 4.433 4.340 -0.004 0.000 0.228 303 R C 2.752 178.688 176.300 -0.606 0.000 1.110 303 R CA 0.632 56.320 56.100 -0.687 0.000 0.973 303 R CB -1.479 28.042 30.300 -1.298 0.000 0.869 303 R HN 0.423 nan 8.270 nan 0.000 0.440 304 C N 1.060 120.123 119.300 -0.395 0.000 2.413 304 C HA -0.096 4.362 4.460 -0.004 0.000 0.276 304 C C 2.826 177.802 174.990 -0.024 0.000 1.236 304 C CA 0.639 59.640 59.018 -0.027 0.000 1.735 304 C CB -0.732 27.011 27.740 0.006 0.000 2.031 304 C HN 0.507 nan 8.230 nan 0.000 0.474 305 Q N 0.804 120.553 119.800 -0.085 0.000 2.045 305 Q HA -0.261 4.077 4.340 -0.004 0.000 0.206 305 Q C 2.161 178.137 176.000 -0.041 0.000 0.991 305 Q CA 1.964 57.732 55.803 -0.058 0.000 0.851 305 Q CB -0.457 28.235 28.738 -0.078 0.000 0.911 305 Q HN 0.714 nan 8.270 nan 0.000 0.418 306 Q N -0.625 119.136 119.800 -0.066 0.000 2.124 306 Q HA -0.087 4.251 4.340 -0.004 0.000 0.202 306 Q C 1.715 177.718 176.000 0.005 0.000 0.977 306 Q CA 1.373 57.151 55.803 -0.042 0.000 0.850 306 Q CB -0.122 28.573 28.738 -0.072 0.000 0.901 306 Q HN 0.440 nan 8.270 nan 0.000 0.429 307 A N -0.011 122.837 122.820 0.046 0.000 2.259 307 A HA 0.271 4.589 4.320 -0.004 0.000 0.208 307 A C 1.387 179.014 177.584 0.071 0.000 1.201 307 A CA 0.657 52.761 52.037 0.111 0.000 0.824 307 A CB -0.511 18.660 19.000 0.285 0.000 0.838 307 A HN 0.459 nan 8.150 nan 0.000 0.485 308 G N -0.822 108.002 108.800 0.039 0.000 2.179 308 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.257 308 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.257 308 G C -0.011 174.908 174.900 0.031 0.000 1.010 308 G CA 0.493 45.608 45.100 0.025 0.000 0.736 308 G HN 0.518 nan 8.290 nan 0.000 0.513 309 L N 0.962 122.215 121.223 0.050 0.000 2.275 309 L HA 0.467 4.805 4.340 -0.004 0.000 0.288 309 L C 0.375 177.261 176.870 0.026 0.000 1.046 309 L CA -0.574 54.295 54.840 0.048 0.000 0.805 309 L CB 1.502 43.617 42.059 0.094 0.000 1.193 309 L HN 0.058 nan 8.230 nan 0.000 0.426 310 T N 4.322 118.884 114.554 0.013 0.000 2.733 310 T HA 0.443 4.791 4.350 -0.004 0.000 0.294 310 T C 0.311 175.011 174.700 -0.001 0.000 0.956 310 T CA -0.285 61.816 62.100 0.002 0.000 0.987 310 T CB 0.613 69.480 68.868 -0.001 0.000 0.920 310 T HN 0.296 nan 8.240 nan 0.000 0.470 311 I N 3.985 124.554 120.570 -0.000 0.000 2.363 311 I HA 0.113 4.281 4.170 -0.004 0.000 0.292 311 I C 1.367 177.484 176.117 0.000 0.000 1.075 311 I CA -0.259 61.046 61.300 0.008 0.000 1.333 311 I CB 0.746 38.770 38.000 0.039 0.000 1.415 311 I HN 0.658 nan 8.210 nan 0.000 0.502 312 E N 5.609 125.785 120.200 -0.041 0.000 2.127 312 E HA 0.139 4.487 4.350 -0.004 0.000 0.191 312 E C 0.448 176.996 176.600 -0.088 0.000 0.964 312 E CA 0.682 57.049 56.400 -0.055 0.000 0.832 312 E CB 0.459 30.118 29.700 -0.068 0.000 0.790 312 E HN 0.503 nan 8.360 nan 0.000 0.465 313 R N 0.998 121.388 120.500 -0.183 0.000 2.837 313 R HA 0.429 4.767 4.340 -0.004 0.000 0.271 313 R C -0.402 175.760 176.300 -0.229 0.000 0.993 313 R CA -0.743 55.204 56.100 -0.255 0.000 0.931 313 R CB 1.374 31.309 30.300 -0.609 0.000 1.206 313 R HN 0.153 nan 8.270 nan 0.000 0.474 314 N N -0.273 118.326 118.700 -0.169 0.000 2.416 314 N HA 0.573 5.311 4.740 -0.004 0.000 0.276 314 N C -1.422 174.026 175.510 -0.103 0.000 1.261 314 N CA -0.826 52.135 53.050 -0.149 0.000 0.790 314 N CB 1.869 40.216 38.487 -0.234 0.000 1.554 314 N HN 0.404 nan 8.380 nan 0.000 0.481 315 L N 1.173 122.339 121.223 -0.095 0.000 2.438 315 L HA 0.586 4.923 4.340 -0.004 0.000 0.270 315 L C -1.303 175.539 176.870 -0.047 0.000 0.972 315 L CA -0.774 54.026 54.840 -0.067 0.000 0.831 315 L CB 1.599 43.546 42.059 -0.188 0.000 1.273 315 L HN 0.618 nan 8.230 nan 0.000 0.405 316 I N 2.840 123.427 120.570 0.028 0.000 2.478 316 I HA 0.808 4.975 4.170 -0.004 0.000 0.287 316 I C 0.282 176.498 176.117 0.165 0.000 1.042 316 I CA -0.301 60.998 61.300 -0.001 0.000 1.067 316 I CB 1.944 39.769 38.000 -0.293 0.000 1.233 316 I HN 0.751 nan 8.210 nan 0.000 0.431 317 G N 4.203 113.125 108.800 0.204 0.000 2.339 317 G HA2 0.390 4.348 3.960 -0.004 0.000 0.275 317 G HA3 0.390 4.348 3.960 -0.004 0.000 0.275 317 G C -1.745 173.145 174.900 -0.017 0.000 1.323 317 G CA -0.215 44.923 45.100 0.063 0.000 0.927 317 G HN 0.768 nan 8.290 nan 0.000 0.486 318 A N -0.414 122.224 122.820 -0.304 0.000 2.366 318 A HA 0.743 5.061 4.320 -0.004 0.000 0.322 318 A C -0.151 177.193 177.584 -0.401 0.000 1.397 318 A CA -0.208 51.693 52.037 -0.227 0.000 0.984 318 A CB -0.165 18.744 19.000 -0.150 0.000 1.149 318 A HN 0.871 nan 8.150 nan 0.000 0.540 319 Y N 0.641 121.015 120.300 0.122 0.000 2.430 319 Y HA 0.265 4.813 4.550 -0.004 0.000 0.254 319 Y C 0.738 176.762 175.900 0.208 0.000 1.088 319 Y CA -0.097 58.130 58.100 0.212 0.000 1.267 319 Y CB 1.258 39.849 38.460 0.218 0.000 1.204 319 Y HN 0.636 nan 8.280 nan 0.000 0.515 320 C N 2.112 121.542 119.300 0.217 0.000 3.140 320 C HA 0.498 4.955 4.460 -0.004 0.000 0.374 320 C C -0.023 175.018 174.990 0.086 0.000 1.055 320 C CA -0.408 58.693 59.018 0.137 0.000 1.315 320 C CB -1.066 26.745 27.740 0.118 0.000 1.732 320 C HN 0.444 nan 8.230 nan 0.000 0.532 321 T N 1.081 115.679 114.554 0.072 0.000 2.922 321 T HA 0.740 5.088 4.350 -0.004 0.000 0.281 321 T C 0.005 174.760 174.700 0.091 0.000 1.005 321 T CA -0.548 61.592 62.100 0.067 0.000 0.982 321 T CB 1.765 70.665 68.868 0.053 0.000 1.158 321 T HN 0.812 nan 8.240 nan 0.000 0.566 322 S N 0.801 116.566 115.700 0.108 0.000 2.216 322 S HA 0.477 4.944 4.470 -0.004 0.000 0.156 322 S C 0.552 175.300 174.600 0.246 0.000 1.665 322 S CA -0.725 57.588 58.200 0.189 0.000 1.262 322 S CB -1.550 61.685 63.200 0.057 0.000 1.207 322 S HN 0.842 nan 8.310 nan 0.000 0.427 323 L N 1.543 122.912 121.223 0.243 0.000 5.176 323 L HA -0.323 4.015 4.340 -0.004 0.000 0.053 323 L C 1.149 178.065 176.870 0.077 0.000 2.911 323 L CA 1.942 56.850 54.840 0.114 0.000 1.597 323 L CB -0.784 41.326 42.059 0.084 0.000 2.854 323 L HN 0.696 nan 8.230 nan 0.000 0.903 324 D N 0.094 120.533 120.400 0.065 0.000 2.463 324 D HA 0.162 4.799 4.640 -0.004 0.000 0.224 324 D C 0.567 176.895 176.300 0.047 0.000 1.174 324 D CA -0.124 53.903 54.000 0.044 0.000 0.829 324 D CB -0.080 40.737 40.800 0.028 0.000 0.993 324 D HN 0.491 nan 8.370 nan 0.000 0.497 325 M N 0.915 120.552 119.600 0.062 0.000 2.248 325 M HA 0.042 4.520 4.480 -0.004 0.000 0.343 325 M C -0.700 175.619 176.300 0.032 0.000 1.243 325 M CA 0.587 55.914 55.300 0.046 0.000 1.025 325 M CB 0.552 33.179 32.600 0.044 0.000 1.759 325 M HN -0.218 nan 8.290 nan 0.000 0.452 326 T N 5.042 119.606 114.554 0.017 0.000 2.739 326 T HA 0.646 4.994 4.350 -0.004 0.000 0.298 326 T C 0.072 174.778 174.700 0.010 0.000 0.929 326 T CA 0.223 62.332 62.100 0.014 0.000 1.014 326 T CB 0.193 69.056 68.868 -0.007 0.000 0.914 326 T HN 0.936 nan 8.240 nan 0.000 0.509 327 G N 2.693 111.528 108.800 0.057 0.000 2.316 327 G HA2 0.505 4.462 3.960 -0.004 0.000 0.296 327 G HA3 0.505 4.462 3.960 -0.004 0.000 0.296 327 G C -1.839 173.160 174.900 0.165 0.000 1.399 327 G CA -0.980 44.147 45.100 0.045 0.000 0.833 327 G HN 0.621 nan 8.290 nan 0.000 0.565 328 F N -0.786 119.169 119.950 0.008 0.000 2.662 328 F HA 0.911 5.435 4.527 -0.004 0.000 0.312 328 F C -0.115 175.695 175.800 0.018 0.000 1.113 328 F CA -0.781 57.232 58.000 0.023 0.000 0.951 328 F CB 1.736 40.760 39.000 0.040 0.000 1.344 328 F HN 0.983 nan 8.300 nan 0.000 0.462 329 S N 0.882 116.679 115.700 0.161 0.000 2.634 329 S HA 0.862 5.330 4.470 -0.004 0.000 0.296 329 S C -1.258 173.467 174.600 0.209 0.000 1.104 329 S CA -0.784 57.452 58.200 0.059 0.000 0.920 329 S CB 2.018 65.220 63.200 0.004 0.000 1.111 329 S HN 0.753 nan 8.310 nan 0.000 0.493 330 I N 1.213 121.869 120.570 0.144 0.000 2.465 330 I HA 0.456 4.623 4.170 -0.004 0.000 0.291 330 I C -0.697 175.482 176.117 0.103 0.000 1.014 330 I CA -0.389 61.014 61.300 0.172 0.000 1.093 330 I CB 2.481 40.613 38.000 0.221 0.000 1.267 330 I HN 0.645 nan 8.210 nan 0.000 0.431 331 T N 6.974 121.585 114.554 0.095 0.000 2.841 331 T HA 0.605 4.952 4.350 -0.004 0.000 0.285 331 T C -0.539 174.198 174.700 0.062 0.000 0.991 331 T CA -0.451 61.685 62.100 0.061 0.000 0.966 331 T CB 1.279 70.169 68.868 0.037 0.000 0.962 331 T HN 0.264 nan 8.240 nan 0.000 0.438 332 L N 3.849 125.116 121.223 0.072 0.000 2.356 332 L HA 0.662 5.000 4.340 -0.004 0.000 0.277 332 L C -1.111 175.803 176.870 0.074 0.000 0.996 332 L CA -1.074 53.806 54.840 0.067 0.000 0.822 332 L CB 1.802 43.907 42.059 0.076 0.000 1.256 332 L HN 0.384 nan 8.230 nan 0.000 0.413 333 L N 4.449 125.681 121.223 0.014 0.000 2.343 333 L HA 0.423 4.760 4.340 -0.004 0.000 0.278 333 L C -0.158 176.710 176.870 -0.002 0.000 0.996 333 L CA -0.300 54.542 54.840 0.002 0.000 0.831 333 L CB 1.435 43.467 42.059 -0.044 0.000 1.232 333 L HN 0.443 nan 8.230 nan 0.000 0.413 334 K N 4.413 124.836 120.400 0.039 0.000 2.451 334 K HA 0.506 4.824 4.320 -0.004 0.000 0.280 334 K C -0.763 175.839 176.600 0.003 0.000 1.020 334 K CA -0.129 56.174 56.287 0.027 0.000 1.008 334 K CB 0.541 33.074 32.500 0.055 0.000 0.917 334 K HN 0.615 nan 8.250 nan 0.000 0.478 335 V N 0.248 120.157 119.914 -0.008 0.000 3.130 335 V HA 0.563 4.680 4.120 -0.004 0.000 0.310 335 V C -1.111 174.985 176.094 0.003 0.000 1.158 335 V CA -0.992 61.305 62.300 -0.006 0.000 1.029 335 V CB 1.888 33.692 31.823 -0.032 0.000 1.057 335 V HN 0.956 nan 8.190 nan 0.000 0.436 336 D N -0.584 119.824 120.400 0.013 0.000 2.650 336 D HA 0.449 5.086 4.640 -0.004 0.000 0.255 336 D C 0.414 176.727 176.300 0.023 0.000 1.135 336 D CA -0.432 53.577 54.000 0.016 0.000 1.099 336 D CB 0.506 41.318 40.800 0.019 0.000 1.273 336 D HN 0.376 nan 8.370 nan 0.000 0.628 337 D N -0.494 119.920 120.400 0.024 0.000 2.126 337 D HA -0.170 4.468 4.640 -0.004 0.000 0.190 337 D C 1.605 177.931 176.300 0.043 0.000 1.001 337 D CA 1.584 55.603 54.000 0.031 0.000 0.841 337 D CB -0.142 40.673 40.800 0.026 0.000 0.949 337 D HN 0.493 nan 8.370 nan 0.000 0.446 338 E N -0.455 119.770 120.200 0.040 0.000 2.110 338 E HA -0.097 4.251 4.350 -0.004 0.000 0.193 338 E C 2.137 178.776 176.600 0.064 0.000 0.988 338 E CA 1.304 57.732 56.400 0.047 0.000 0.804 338 E CB -0.259 29.463 29.700 0.037 0.000 0.745 338 E HN 0.201 nan 8.360 nan 0.000 0.458 339 T N 0.550 115.143 114.554 0.065 0.000 2.857 339 T HA -0.008 4.340 4.350 -0.004 0.000 0.266 339 T C 1.814 176.597 174.700 0.138 0.000 1.048 339 T CA 0.569 62.723 62.100 0.090 0.000 1.139 339 T CB -0.134 68.773 68.868 0.065 0.000 0.874 339 T HN 0.061 nan 8.240 nan 0.000 0.455 340 L N 0.849 122.137 121.223 0.108 0.000 2.083 340 L HA -0.092 4.246 4.340 -0.004 0.000 0.209 340 L C 3.028 180.014 176.870 0.193 0.000 1.083 340 L CA 1.134 56.060 54.840 0.144 0.000 0.752 340 L CB -0.651 41.451 42.059 0.072 0.000 0.899 340 L HN 0.247 nan 8.230 nan 0.000 0.433 341 A N 0.199 123.098 122.820 0.133 0.000 1.902 341 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 341 A C 2.234 179.901 177.584 0.138 0.000 1.181 341 A CA 1.432 53.540 52.037 0.118 0.000 0.623 341 A CB -0.704 18.343 19.000 0.080 0.000 0.818 341 A HN 0.367 nan 8.150 nan 0.000 0.443 342 L N -1.732 119.577 121.223 0.144 0.000 2.131 342 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 342 L C 2.613 179.606 176.870 0.204 0.000 1.092 342 L CA 1.307 56.231 54.840 0.141 0.000 0.759 342 L CB -0.477 41.657 42.059 0.125 0.000 0.903 342 L HN 0.784 nan 8.230 nan 0.000 0.435 343 W N 1.678 123.036 121.300 0.097 0.000 2.379 343 W HA -0.197 4.461 4.660 -0.003 0.000 0.307 343 W C 1.765 178.441 176.519 0.262 0.000 1.200 343 W CA 1.536 58.975 57.345 0.157 0.000 1.297 343 W CB -0.036 29.475 29.460 0.085 0.000 1.140 343 W HN 0.243 nan 8.180 nan 0.000 0.507 344 D N 0.901 121.457 120.400 0.259 0.000 2.312 344 D HA 0.006 4.644 4.640 -0.004 0.000 0.211 344 D C 1.037 177.461 176.300 0.207 0.000 0.964 344 D CA 0.858 54.953 54.000 0.158 0.000 0.877 344 D CB -0.579 40.295 40.800 0.124 0.000 0.924 344 D HN -0.041 nan 8.370 nan 0.000 0.515 345 A N 1.914 124.823 122.820 0.148 0.000 2.520 345 A HA 0.198 4.515 4.320 -0.004 0.000 0.235 345 A C -2.127 175.463 177.584 0.010 0.000 1.065 345 A CA -0.766 51.316 52.037 0.076 0.000 0.764 345 A CB -0.298 18.718 19.000 0.027 0.000 1.002 345 A HN -0.060 nan 8.150 nan 0.000 0.502 346 P HA 0.163 nan 4.420 nan 0.000 0.264 346 P C -0.570 176.409 177.300 -0.535 0.000 1.179 346 P CA 0.375 63.316 63.100 -0.265 0.000 0.763 346 P CB 0.518 32.147 31.700 -0.118 0.000 0.806 347 V N 4.624 123.963 119.914 -0.957 0.000 2.808 347 V HA 0.431 4.549 4.120 -0.004 0.000 0.308 347 V C -1.423 174.072 176.094 -0.997 0.000 1.099 347 V CA -0.478 61.288 62.300 -0.889 0.000 0.920 347 V CB 1.742 32.951 31.823 -1.022 0.000 1.014 347 V HN 0.534 nan 8.190 nan 0.000 0.425 348 H N 4.950 123.871 119.070 -0.248 0.000 2.854 348 H HA 0.541 5.095 4.556 -0.004 0.000 0.275 348 H C -0.271 174.982 175.328 -0.126 0.000 1.198 348 H CA 0.106 56.058 56.048 -0.160 0.000 1.489 348 H CB 1.498 31.200 29.762 -0.100 0.000 1.519 348 H HN 0.877 nan 8.280 nan 0.000 0.503 349 T N -1.028 113.493 114.554 -0.055 0.000 2.883 349 T HA 0.290 4.637 4.350 -0.004 0.000 0.296 349 T C -2.141 172.488 174.700 -0.118 0.000 1.117 349 T CA -2.159 59.895 62.100 -0.076 0.000 1.006 349 T CB 2.750 71.590 68.868 -0.047 0.000 1.191 349 T HN -0.067 nan 8.240 nan 0.000 0.508 350 P HA -0.052 nan 4.420 nan 0.000 0.216 350 P C 1.331 178.534 177.300 -0.162 0.000 1.154 350 P CA 1.774 64.667 63.100 -0.345 0.000 0.865 350 P CB -0.118 31.192 31.700 -0.649 0.000 0.789 351 A N -2.274 120.447 122.820 -0.165 0.000 2.115 351 A HA 0.196 4.514 4.320 -0.004 0.000 0.211 351 A C 0.887 178.562 177.584 0.152 0.000 1.169 351 A CA 0.433 52.436 52.037 -0.056 0.000 0.787 351 A CB -0.133 18.730 19.000 -0.228 0.000 0.858 351 A HN 0.089 nan 8.150 nan 0.000 0.474 352 L N 0.534 121.812 121.223 0.091 0.000 2.376 352 L HA 0.454 4.791 4.340 -0.004 0.000 0.275 352 L C -1.259 175.472 176.870 -0.231 0.000 0.987 352 L CA -0.611 54.219 54.840 -0.017 0.000 0.828 352 L CB 1.917 43.876 42.059 -0.168 0.000 1.249 352 L HN 0.295 nan 8.230 nan 0.000 0.409 353 N N 3.631 122.243 118.700 -0.148 0.000 2.500 353 N HA 0.609 5.347 4.740 -0.004 0.000 0.291 353 N C -1.625 173.904 175.510 0.031 0.000 1.092 353 N CA -0.465 52.498 53.050 -0.146 0.000 0.890 353 N CB 1.457 39.977 38.487 0.055 0.000 1.466 353 N HN 0.473 nan 8.380 nan 0.000 0.507 354 W N 3.065 124.268 121.300 -0.161 0.000 3.005 354 W HA 0.809 5.467 4.660 -0.003 0.000 0.343 354 W C 0.081 176.505 176.519 -0.159 0.000 1.243 354 W CA -0.471 56.807 57.345 -0.111 0.000 1.186 354 W CB -0.009 29.386 29.460 -0.107 0.000 1.453 354 W HN 0.762 nan 8.180 nan 0.000 0.575 355 G N 1.405 110.371 108.800 0.277 0.000 2.828 355 G HA2 0.005 3.963 3.960 -0.004 0.000 0.463 355 G HA3 0.005 3.963 3.960 -0.004 0.000 0.463 355 G C -0.276 174.756 174.900 0.219 0.000 1.394 355 G CA -0.243 44.968 45.100 0.185 0.000 0.862 355 G HN 1.100 nan 8.290 nan 0.000 0.540 356 K N 0.000 120.512 120.400 0.186 0.000 2.780 356 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 356 K CA 0.000 56.392 56.287 0.176 0.000 0.838 356 K CB 0.000 32.560 32.500 0.100 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543