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 1ani_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQH DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDHQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.440 176.300 0.234 0.000 1.140 4 M CA 0.000 55.340 55.300 0.067 0.000 0.988 4 M CB 0.000 32.540 32.600 -0.101 0.000 1.302 5 P HA 0.607 nan 4.420 nan 0.000 0.278 5 P C -1.077 176.347 177.300 0.206 0.000 1.258 5 P CA -0.575 62.622 63.100 0.162 0.000 0.811 5 P CB 1.496 33.246 31.700 0.084 0.000 1.063 6 V N -0.979 118.969 119.914 0.057 0.000 2.715 6 V HA 0.342 4.462 4.120 -0.000 0.000 0.310 6 V C -0.050 176.068 176.094 0.039 0.000 1.054 6 V CA -1.241 61.048 62.300 -0.017 0.000 0.928 6 V CB 1.561 33.265 31.823 -0.198 0.000 1.007 6 V HN 0.225 nan 8.190 nan 0.000 0.437 7 L N 5.253 126.526 121.223 0.084 0.000 2.678 7 L HA 0.141 4.481 4.340 -0.000 0.000 0.276 7 L C 1.929 178.856 176.870 0.095 0.000 1.142 7 L CA 0.776 55.664 54.840 0.081 0.000 0.961 7 L CB -0.310 41.828 42.059 0.131 0.000 1.291 7 L HN 1.052 nan 8.230 nan 0.000 0.476 8 E N 2.227 122.434 120.200 0.011 0.000 2.204 8 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 8 E C 0.217 176.776 176.600 -0.069 0.000 0.989 8 E CA 0.493 56.905 56.400 0.020 0.000 0.824 8 E CB 0.148 29.849 29.700 0.002 0.000 0.756 8 E HN 0.527 nan 8.360 nan 0.000 0.477 9 N N -0.124 118.382 118.700 -0.323 0.000 2.697 9 N HA 0.102 4.842 4.740 -0.000 0.000 0.271 9 N C -1.161 173.861 175.510 -0.813 0.000 1.149 9 N CA -0.322 52.338 53.050 -0.650 0.000 0.939 9 N CB 1.062 39.377 38.487 -0.286 0.000 1.534 9 N HN -0.124 nan 8.380 nan 0.000 0.556 10 R N 1.390 120.962 120.500 -1.547 0.000 2.767 10 R HA 0.433 4.773 4.340 -0.000 0.000 0.377 10 R C -0.325 175.716 176.300 -0.432 0.000 1.151 10 R CA -0.303 55.340 56.100 -0.762 0.000 1.046 10 R CB 0.623 30.671 30.300 -0.421 0.000 1.404 10 R HN 0.509 nan 8.270 nan 0.000 0.580 11 A N 0.534 123.131 122.820 -0.371 0.000 2.279 11 A HA 0.700 5.020 4.320 -0.000 0.000 0.303 11 A C 0.134 177.666 177.584 -0.086 0.000 1.108 11 A CA -0.478 51.497 52.037 -0.104 0.000 0.830 11 A CB 0.705 19.681 19.000 -0.041 0.000 1.106 11 A HN 0.354 nan 8.150 nan 0.000 0.493 12 A N 0.950 123.744 122.820 -0.043 0.000 2.573 12 A HA 0.202 4.522 4.320 -0.000 0.000 0.250 12 A C 0.953 178.508 177.584 -0.047 0.000 1.049 12 A CA 0.004 52.017 52.037 -0.040 0.000 0.767 12 A CB 0.012 18.996 19.000 -0.027 0.000 0.965 12 A HN 0.772 nan 8.150 nan 0.000 0.514 13 Q N 1.645 121.415 119.800 -0.050 0.000 2.364 13 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 13 Q C 1.103 177.081 176.000 -0.036 0.000 0.970 13 Q CA 1.441 57.215 55.803 -0.048 0.000 0.888 13 Q CB -0.099 28.611 28.738 -0.048 0.000 0.951 13 Q HN 0.974 nan 8.270 nan 0.000 0.469 14 G N -0.428 108.354 108.800 -0.030 0.000 2.894 14 G HA2 0.091 4.051 3.960 -0.000 0.000 0.164 14 G HA3 0.091 4.051 3.960 -0.000 0.000 0.164 14 G C -1.547 173.340 174.900 -0.021 0.000 1.180 14 G CA -0.519 44.566 45.100 -0.024 0.000 0.997 14 G HN 0.047 nan 8.290 nan 0.000 0.572 15 D N 1.424 121.813 120.400 -0.018 0.000 2.342 15 D HA 0.155 4.794 4.640 -0.000 0.000 0.260 15 D C 1.974 178.265 176.300 -0.016 0.000 1.278 15 D CA -0.539 53.451 54.000 -0.016 0.000 0.910 15 D CB 0.307 41.098 40.800 -0.014 0.000 1.079 15 D HN 0.167 nan 8.370 nan 0.000 0.496 16 I N 3.019 123.579 120.570 -0.016 0.000 2.399 16 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 16 I C 2.169 178.279 176.117 -0.012 0.000 1.146 16 I CA 1.331 62.622 61.300 -0.014 0.000 1.412 16 I CB -2.089 35.902 38.000 -0.014 0.000 1.076 16 I HN 0.529 nan 8.210 nan 0.000 0.432 17 T N -1.450 113.098 114.554 -0.011 0.000 3.067 17 T HA 0.348 4.697 4.350 -0.000 0.000 0.261 17 T C 0.921 175.615 174.700 -0.009 0.000 1.110 17 T CA 0.358 62.452 62.100 -0.010 0.000 1.113 17 T CB -0.118 68.744 68.868 -0.010 0.000 0.917 17 T HN 0.295 nan 8.240 nan 0.000 0.499 18 A N 2.022 124.835 122.820 -0.010 0.000 2.269 18 A HA 0.720 5.040 4.320 -0.000 0.000 0.319 18 A C -2.651 174.927 177.584 -0.010 0.000 1.110 18 A CA -2.158 49.873 52.037 -0.010 0.000 0.847 18 A CB 0.230 19.224 19.000 -0.011 0.000 1.161 18 A HN 0.210 nan 8.150 nan 0.000 0.497 19 P HA 0.257 nan 4.420 nan 0.000 0.264 19 P C 1.008 178.302 177.300 -0.011 0.000 1.193 19 P CA 1.947 65.042 63.100 -0.009 0.000 0.763 19 P CB 0.600 32.295 31.700 -0.008 0.000 0.810 20 G N 2.954 111.748 108.800 -0.011 0.000 2.196 20 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.268 20 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.268 20 G C 1.316 176.206 174.900 -0.017 0.000 0.975 20 G CA 0.529 45.621 45.100 -0.014 0.000 0.648 20 G HN 0.737 nan 8.290 nan 0.000 0.538 21 G N 0.244 109.035 108.800 -0.016 0.000 2.443 21 G HA2 0.267 4.227 3.960 -0.000 0.000 0.219 21 G HA3 0.267 4.227 3.960 -0.000 0.000 0.219 21 G C 1.664 176.552 174.900 -0.020 0.000 1.131 21 G CA 1.942 47.031 45.100 -0.018 0.000 0.775 21 G HN 1.585 nan 8.290 nan 0.000 0.547 22 A N -0.062 122.748 122.820 -0.017 0.000 2.275 22 A HA 0.388 4.708 4.320 -0.000 0.000 0.212 22 A C 1.345 178.917 177.584 -0.019 0.000 1.201 22 A CA -0.404 51.623 52.037 -0.017 0.000 0.843 22 A CB 0.011 19.004 19.000 -0.011 0.000 0.873 22 A HN 0.322 nan 8.150 nan 0.000 0.492 23 R N -0.260 120.227 120.500 -0.022 0.000 2.734 23 R HA 0.238 4.578 4.340 -0.000 0.000 0.266 23 R C 0.586 176.863 176.300 -0.039 0.000 1.044 23 R CA 0.163 56.248 56.100 -0.026 0.000 1.128 23 R CB 0.362 30.646 30.300 -0.026 0.000 1.010 23 R HN 0.342 nan 8.270 nan 0.000 0.461 24 R N 1.204 121.678 120.500 -0.043 0.000 2.344 24 R HA 0.223 4.563 4.340 -0.000 0.000 0.209 24 R C 0.083 176.333 176.300 -0.085 0.000 0.886 24 R CA 0.056 56.114 56.100 -0.071 0.000 1.040 24 R CB 0.412 30.678 30.300 -0.056 0.000 1.114 24 R HN 0.364 nan 8.270 nan 0.000 0.547 25 L N 0.561 121.750 121.223 -0.056 0.000 2.344 25 L HA 0.314 4.653 4.340 -0.000 0.000 0.272 25 L C 1.109 177.951 176.870 -0.047 0.000 1.035 25 L CA -0.304 54.506 54.840 -0.051 0.000 0.807 25 L CB 1.841 43.881 42.059 -0.031 0.000 1.237 25 L HN 0.059 nan 8.230 nan 0.000 0.442 26 T N -2.809 111.718 114.554 -0.045 0.000 3.040 26 T HA 0.492 4.842 4.350 -0.000 0.000 0.266 26 T C 0.406 175.090 174.700 -0.028 0.000 1.005 26 T CA 0.135 62.211 62.100 -0.038 0.000 0.906 26 T CB 0.655 69.496 68.868 -0.044 0.000 1.082 26 T HN 0.821 nan 8.240 nan 0.000 0.531 27 G N 0.381 109.166 108.800 -0.025 0.000 2.342 27 G HA2 0.396 4.355 3.960 -0.000 0.000 0.297 27 G HA3 0.396 4.355 3.960 -0.000 0.000 0.297 27 G C -2.172 172.719 174.900 -0.015 0.000 1.313 27 G CA -0.811 44.278 45.100 -0.018 0.000 0.830 27 G HN 0.063 nan 8.290 nan 0.000 0.506 28 D N -0.107 120.287 120.400 -0.011 0.000 2.458 28 D HA 0.219 4.859 4.640 -0.000 0.000 0.243 28 D C 1.113 177.409 176.300 -0.007 0.000 1.146 28 D CA 0.090 54.085 54.000 -0.008 0.000 0.877 28 D CB 1.157 41.954 40.800 -0.006 0.000 1.176 28 D HN 0.233 nan 8.370 nan 0.000 0.461 29 Q N 2.174 121.972 119.800 -0.004 0.000 2.360 29 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 29 Q C 1.619 177.620 176.000 0.002 0.000 0.915 29 Q CA 0.201 56.004 55.803 -0.001 0.000 0.943 29 Q CB 0.107 28.846 28.738 0.002 0.000 1.064 29 Q HN 0.544 nan 8.270 nan 0.000 0.511 30 T N 1.424 115.978 114.554 0.000 0.000 2.635 30 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 30 T C 1.878 176.578 174.700 -0.000 0.000 1.040 30 T CA 1.880 63.981 62.100 0.000 0.000 1.156 30 T CB -0.176 68.692 68.868 -0.001 0.000 0.863 30 T HN 0.433 nan 8.240 nan 0.000 0.430 31 A N 1.555 124.374 122.820 -0.001 0.000 1.877 31 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 31 A C 2.703 180.288 177.584 0.001 0.000 1.186 31 A CA 2.049 54.085 52.037 -0.001 0.000 0.620 31 A CB -1.274 17.725 19.000 -0.002 0.000 0.822 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 A N -0.944 121.879 122.820 0.004 0.000 1.940 32 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 32 A C 2.107 179.700 177.584 0.015 0.000 1.176 32 A CA 1.799 53.843 52.037 0.012 0.000 0.631 32 A CB -0.548 18.460 19.000 0.014 0.000 0.814 32 A HN 0.518 nan 8.150 nan 0.000 0.446 33 L N -0.485 120.745 121.223 0.011 0.000 2.093 33 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 33 L C 2.462 179.332 176.870 -0.001 0.000 1.085 33 L CA 1.569 56.415 54.840 0.010 0.000 0.755 33 L CB -0.511 41.553 42.059 0.009 0.000 0.904 33 L HN 0.317 nan 8.230 nan 0.000 0.435 34 R N -0.608 119.889 120.500 -0.004 0.000 2.152 34 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 34 R C 1.178 177.468 176.300 -0.017 0.000 1.117 34 R CA 1.291 57.384 56.100 -0.012 0.000 0.981 34 R CB -0.198 30.096 30.300 -0.010 0.000 0.870 34 R HN 0.413 nan 8.270 nan 0.000 0.451 35 D N -0.744 119.650 120.400 -0.010 0.000 2.355 35 D HA 0.008 4.647 4.640 -0.000 0.000 0.218 35 D C 0.968 177.256 176.300 -0.020 0.000 1.004 35 D CA 0.695 54.687 54.000 -0.013 0.000 0.880 35 D CB 0.393 41.194 40.800 0.000 0.000 0.911 35 D HN -0.000 nan 8.370 nan 0.000 0.528 36 S N -0.070 115.619 115.700 -0.018 0.000 2.535 36 S HA 0.097 4.567 4.470 -0.000 0.000 0.214 36 S C 0.476 175.030 174.600 -0.076 0.000 0.980 36 S CA -0.275 57.904 58.200 -0.035 0.000 0.907 36 S CB 0.660 63.866 63.200 0.010 0.000 0.790 36 S HN 0.048 nan 8.310 nan 0.000 0.510 37 L N 1.979 123.163 121.223 -0.065 0.000 2.264 37 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 37 L C 0.112 176.919 176.870 -0.106 0.000 1.044 37 L CA 0.070 54.861 54.840 -0.081 0.000 0.807 37 L CB 1.121 43.145 42.059 -0.058 0.000 1.192 37 L HN -0.031 nan 8.230 nan 0.000 0.425 38 S N 1.418 117.029 115.700 -0.148 0.000 2.533 38 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 38 S C -0.277 174.155 174.600 -0.281 0.000 1.143 38 S CA -0.614 57.483 58.200 -0.171 0.000 0.891 38 S CB 1.183 64.291 63.200 -0.154 0.000 1.105 38 S HN 0.730 nan 8.310 nan 0.000 0.468 39 D N 2.633 122.859 120.400 -0.290 0.000 2.433 39 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 39 D C 0.478 176.579 176.300 -0.332 0.000 1.114 39 D CA -0.303 53.394 54.000 -0.506 0.000 0.837 39 D CB 0.076 40.696 40.800 -0.301 0.000 0.984 39 D HN 0.581 nan 8.370 nan 0.000 0.505 40 K N 1.547 121.861 120.400 -0.143 0.000 2.286 40 K HA 0.169 4.489 4.320 -0.000 0.000 0.256 40 K C -2.578 174.090 176.600 0.112 0.000 0.999 40 K CA -1.014 55.267 56.287 -0.009 0.000 0.908 40 K CB -0.289 32.197 32.500 -0.023 0.000 0.981 40 K HN -0.215 nan 8.250 nan 0.000 0.500 41 P HA -0.016 nan 4.420 nan 0.000 0.267 41 P C -1.171 176.170 177.300 0.068 0.000 1.200 41 P CA 0.150 63.314 63.100 0.107 0.000 0.772 41 P CB 0.577 32.299 31.700 0.037 0.000 0.855 42 A N 2.709 125.552 122.820 0.037 0.000 2.274 42 A HA 0.239 4.559 4.320 -0.000 0.000 0.309 42 A C 1.216 178.779 177.584 -0.036 0.000 1.226 42 A CA -0.416 51.621 52.037 0.001 0.000 0.853 42 A CB 0.281 19.275 19.000 -0.009 0.000 1.146 42 A HN 0.581 nan 8.150 nan 0.000 0.518 43 K N 1.676 122.049 120.400 -0.045 0.000 2.186 43 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 43 K C -0.048 176.478 176.600 -0.124 0.000 1.052 43 K CA 0.846 57.101 56.287 -0.054 0.000 0.965 43 K CB 0.011 32.493 32.500 -0.030 0.000 0.746 43 K HN 0.817 nan 8.250 nan 0.000 0.457 44 N N -0.144 118.438 118.700 -0.196 0.000 2.405 44 N HA 0.388 5.128 4.740 -0.000 0.000 0.285 44 N C -1.150 174.188 175.510 -0.288 0.000 1.262 44 N CA -0.542 52.237 53.050 -0.451 0.000 0.773 44 N CB 2.099 40.072 38.487 -0.857 0.000 1.490 44 N HN -0.068 nan 8.380 nan 0.000 0.486 45 I N 1.499 121.887 120.570 -0.303 0.000 2.571 45 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 45 I C -0.923 175.122 176.117 -0.120 0.000 1.115 45 I CA -0.456 60.788 61.300 -0.093 0.000 1.045 45 I CB 2.235 40.291 38.000 0.094 0.000 1.238 45 I HN 0.284 nan 8.210 nan 0.000 0.424 46 I N 6.674 127.205 120.570 -0.064 0.000 2.382 46 I HA 0.313 4.482 4.170 -0.000 0.000 0.285 46 I C -0.939 175.116 176.117 -0.102 0.000 1.007 46 I CA -0.708 60.549 61.300 -0.071 0.000 1.142 46 I CB 1.897 39.913 38.000 0.027 0.000 1.289 46 I HN 0.244 nan 8.210 nan 0.000 0.453 47 L N 7.775 128.886 121.223 -0.187 0.000 2.276 47 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 47 L C -0.754 176.012 176.870 -0.173 0.000 1.024 47 L CA -0.567 54.176 54.840 -0.162 0.000 0.826 47 L CB 1.325 43.300 42.059 -0.139 0.000 1.211 47 L HN 0.420 nan 8.230 nan 0.000 0.422 48 L N 6.400 127.525 121.223 -0.165 0.000 2.265 48 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 48 L C -0.012 176.739 176.870 -0.199 0.000 1.033 48 L CA -0.347 54.398 54.840 -0.158 0.000 0.814 48 L CB 1.704 43.680 42.059 -0.139 0.000 1.203 48 L HN 0.377 nan 8.230 nan 0.000 0.423 49 I N 2.836 123.298 120.570 -0.180 0.000 2.362 49 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 49 I C 0.713 176.752 176.117 -0.129 0.000 0.994 49 I CA -0.274 60.905 61.300 -0.201 0.000 1.158 49 I CB 1.832 39.713 38.000 -0.198 0.000 1.315 49 I HN 0.568 nan 8.210 nan 0.000 0.451 50 G N 5.018 113.730 108.800 -0.146 0.000 2.428 50 G HA2 0.139 4.099 3.960 -0.000 0.000 0.320 50 G HA3 0.139 4.099 3.960 -0.000 0.000 0.320 50 G C -0.213 174.623 174.900 -0.106 0.000 1.098 50 G CA -0.334 44.693 45.100 -0.121 0.000 0.984 50 G HN 0.574 nan 8.290 nan 0.000 0.444 51 D N 2.183 122.553 120.400 -0.050 0.000 2.363 51 D HA 0.294 4.934 4.640 -0.000 0.000 0.263 51 D C 1.473 177.728 176.300 -0.076 0.000 1.258 51 D CA 1.450 55.422 54.000 -0.046 0.000 0.907 51 D CB 0.690 41.559 40.800 0.114 0.000 1.107 51 D HN 0.788 nan 8.370 nan 0.000 0.495 52 G N 4.238 112.883 108.800 -0.259 0.000 2.148 52 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.254 52 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.254 52 G C 0.687 175.582 174.900 -0.008 0.000 0.981 52 G CA 0.333 45.394 45.100 -0.065 0.000 0.670 52 G HN 0.575 nan 8.290 nan 0.000 0.528 53 M N 2.138 121.691 119.600 -0.078 0.000 3.436 53 M HA 0.447 4.926 4.480 -0.000 0.000 0.240 53 M C 1.117 177.396 176.300 -0.035 0.000 1.469 53 M CA 0.511 55.776 55.300 -0.059 0.000 1.622 53 M CB -0.740 31.801 32.600 -0.098 0.000 1.098 53 M HN 0.280 nan 8.290 nan 0.000 0.568 54 G N 1.622 110.431 108.800 0.015 0.000 2.588 54 G HA2 0.073 4.033 3.960 -0.000 0.000 0.278 54 G HA3 0.073 4.033 3.960 -0.000 0.000 0.278 54 G C -0.047 174.878 174.900 0.043 0.000 1.307 54 G CA -0.389 44.738 45.100 0.045 0.000 1.016 54 G HN 0.666 nan 8.290 nan 0.000 0.503 55 D N -1.077 119.358 120.400 0.059 0.000 2.178 55 D HA -0.102 4.537 4.640 -0.000 0.000 0.201 55 D C 2.537 178.870 176.300 0.055 0.000 0.980 55 D CA 1.588 55.620 54.000 0.054 0.000 0.842 55 D CB 0.186 41.021 40.800 0.060 0.000 0.948 55 D HN 0.246 nan 8.370 nan 0.000 0.472 56 S N -0.163 115.570 115.700 0.055 0.000 2.345 56 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 56 S C 1.770 176.395 174.600 0.041 0.000 1.031 56 S CA 1.107 59.333 58.200 0.043 0.000 0.996 56 S CB -0.123 63.099 63.200 0.036 0.000 0.882 56 S HN 0.067 nan 8.310 nan 0.000 0.445 57 E N 1.257 121.480 120.200 0.038 0.000 2.097 57 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 57 E C 1.891 178.523 176.600 0.054 0.000 1.000 57 E CA 1.541 57.959 56.400 0.030 0.000 0.804 57 E CB -0.395 29.311 29.700 0.010 0.000 0.740 57 E HN 0.609 nan 8.360 nan 0.000 0.454 58 I N 0.368 120.975 120.570 0.061 0.000 2.179 58 I HA -0.281 3.888 4.170 -0.000 0.000 0.242 58 I C 2.079 178.309 176.117 0.188 0.000 1.088 58 I CA 1.476 62.848 61.300 0.120 0.000 1.357 58 I CB -0.586 37.469 38.000 0.091 0.000 1.051 58 I HN 0.129 nan 8.210 nan 0.000 0.409 59 T N 0.932 115.555 114.554 0.115 0.000 2.708 59 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 59 T C 2.111 176.868 174.700 0.095 0.000 1.037 59 T CA 1.441 63.596 62.100 0.091 0.000 1.146 59 T CB -0.395 68.509 68.868 0.060 0.000 0.865 59 T HN 0.475 nan 8.240 nan 0.000 0.435 60 A N 1.501 124.377 122.820 0.093 0.000 1.908 60 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 60 A C 2.636 180.319 177.584 0.165 0.000 1.181 60 A CA 1.890 53.987 52.037 0.101 0.000 0.627 60 A CB -1.079 17.959 19.000 0.064 0.000 0.818 60 A HN 0.524 nan 8.150 nan 0.000 0.445 61 A N -0.625 122.317 122.820 0.203 0.000 1.897 61 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 61 A C 2.255 180.035 177.584 0.325 0.000 1.181 61 A CA 1.549 53.775 52.037 0.315 0.000 0.620 61 A CB -0.455 18.741 19.000 0.326 0.000 0.821 61 A HN 0.541 nan 8.150 nan 0.000 0.443 62 R N -0.251 120.336 120.500 0.144 0.000 2.062 62 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 62 R C 1.900 178.117 176.300 -0.139 0.000 1.136 62 R CA 1.671 57.561 56.100 -0.351 0.000 0.948 62 R CB -0.351 29.758 30.300 -0.318 0.000 0.845 62 R HN 0.499 nan 8.270 nan 0.000 0.430 63 N N 0.107 118.804 118.700 -0.007 0.000 2.037 63 N HA -0.254 4.486 4.740 -0.000 0.000 0.196 63 N C 1.543 177.081 175.510 0.046 0.000 1.034 63 N CA 1.679 54.741 53.050 0.020 0.000 0.861 63 N CB -0.737 37.787 38.487 0.060 0.000 1.039 63 N HN 0.322 nan 8.380 nan 0.000 0.427 64 Y N 0.834 121.158 120.300 0.041 0.000 2.133 64 Y HA -0.053 4.497 4.550 -0.000 0.000 0.287 64 Y C 2.255 178.210 175.900 0.091 0.000 1.134 64 Y CA 2.008 60.156 58.100 0.080 0.000 1.133 64 Y CB -0.397 38.151 38.460 0.147 0.000 0.987 64 Y HN 0.090 nan 8.280 nan 0.000 0.502 65 A N -0.674 122.275 122.820 0.214 0.000 1.975 65 A HA 0.017 4.336 4.320 -0.000 0.000 0.215 65 A C 1.793 179.374 177.584 -0.005 0.000 1.170 65 A CA 1.455 53.599 52.037 0.178 0.000 0.656 65 A CB -0.132 19.121 19.000 0.422 0.000 0.821 65 A HN 0.502 nan 8.150 nan 0.000 0.449 66 E N -1.420 118.709 120.200 -0.119 0.000 2.485 66 E HA 0.337 4.686 4.350 -0.000 0.000 0.213 66 E C 0.719 177.245 176.600 -0.123 0.000 0.923 66 E CA 0.693 57.000 56.400 -0.155 0.000 1.054 66 E CB 0.723 30.233 29.700 -0.317 0.000 1.077 66 E HN 0.697 nan 8.360 nan 0.000 0.509 67 G N 1.056 109.787 108.800 -0.115 0.000 2.663 67 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.686 67 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.686 67 G C 0.736 175.593 174.900 -0.071 0.000 1.246 67 G CA -0.148 44.903 45.100 -0.082 0.000 0.795 67 G HN 0.184 nan 8.290 nan 0.000 0.627 68 A N 0.139 122.933 122.820 -0.043 0.000 1.917 68 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 68 A C 2.664 180.233 177.584 -0.026 0.000 1.182 68 A CA 2.745 54.765 52.037 -0.028 0.000 0.633 68 A CB -0.701 18.291 19.000 -0.013 0.000 0.819 68 A HN 2.420 nan 8.150 nan 0.000 0.448 69 G N -0.815 107.970 108.800 -0.026 0.000 3.181 69 G HA2 0.405 4.365 3.960 -0.000 0.000 0.219 69 G HA3 0.405 4.365 3.960 -0.000 0.000 0.219 69 G C 0.709 175.602 174.900 -0.013 0.000 1.182 69 G CA 0.570 45.660 45.100 -0.017 0.000 0.791 69 G HN 0.745 nan 8.290 nan 0.000 0.537 70 G N -0.492 108.288 108.800 -0.033 0.000 2.588 70 G HA2 0.459 4.419 3.960 -0.000 0.000 0.278 70 G HA3 0.459 4.419 3.960 -0.000 0.000 0.278 70 G C -1.137 173.791 174.900 0.047 0.000 1.307 70 G CA -0.644 44.438 45.100 -0.030 0.000 1.016 70 G HN 0.235 nan 8.290 nan 0.000 0.503 71 F N -1.068 118.777 119.950 -0.175 0.000 2.604 71 F HA 0.568 5.094 4.527 -0.000 0.000 0.316 71 F C -1.711 174.027 175.800 -0.104 0.000 1.136 71 F CA -1.723 56.203 58.000 -0.124 0.000 0.989 71 F CB 1.493 40.465 39.000 -0.047 0.000 1.258 71 F HN 0.269 nan 8.300 nan 0.000 0.451 72 F N 5.856 125.445 119.950 -0.601 0.000 2.444 72 F HA 0.341 4.868 4.527 -0.000 0.000 0.360 72 F C 1.300 176.552 175.800 -0.913 0.000 1.106 72 F CA -0.443 57.233 58.000 -0.539 0.000 1.170 72 F CB 1.234 40.026 39.000 -0.346 0.000 1.113 72 F HN 0.484 nan 8.300 nan 0.000 0.521 73 K N 2.032 122.246 120.400 -0.310 0.000 2.281 73 K HA -0.062 4.257 4.320 -0.000 0.000 0.203 73 K C 1.858 178.341 176.600 -0.194 0.000 1.046 73 K CA 1.111 57.260 56.287 -0.231 0.000 0.938 73 K CB -0.369 32.124 32.500 -0.012 0.000 0.737 73 K HN 0.795 nan 8.250 nan 0.000 0.458 74 G N -0.368 108.321 108.800 -0.185 0.000 2.728 74 G HA2 0.005 3.965 3.960 -0.000 0.000 0.223 74 G HA3 0.005 3.965 3.960 -0.000 0.000 0.223 74 G C 1.417 176.202 174.900 -0.192 0.000 1.379 74 G CA -0.003 44.994 45.100 -0.171 0.000 0.870 74 G HN 0.122 nan 8.290 nan 0.000 0.591 75 I N 1.681 122.111 120.570 -0.234 0.000 2.229 75 I HA -0.205 3.965 4.170 -0.000 0.000 0.250 75 I C 1.529 177.581 176.117 -0.110 0.000 1.096 75 I CA 1.484 62.664 61.300 -0.200 0.000 1.358 75 I CB -0.053 37.757 38.000 -0.315 0.000 1.047 75 I HN 0.103 nan 8.210 nan 0.000 0.422 76 D N 0.306 120.618 120.400 -0.147 0.000 2.339 76 D HA 0.128 4.768 4.640 -0.000 0.000 0.217 76 D C 1.920 178.233 176.300 0.021 0.000 1.050 76 D CA 0.632 54.578 54.000 -0.090 0.000 0.856 76 D CB 0.247 40.935 40.800 -0.186 0.000 0.922 76 D HN 0.295 nan 8.370 nan 0.000 0.518 77 A N 0.195 122.976 122.820 -0.066 0.000 2.167 77 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 77 A C 0.868 178.507 177.584 0.092 0.000 1.151 77 A CA 0.080 52.197 52.037 0.134 0.000 0.735 77 A CB -0.284 18.744 19.000 0.046 0.000 0.802 77 A HN 0.113 nan 8.150 nan 0.000 0.467 78 L N 1.158 122.412 121.223 0.052 0.000 2.361 78 L HA 0.185 4.525 4.340 -0.000 0.000 0.278 78 L C -0.924 176.008 176.870 0.104 0.000 1.113 78 L CA -1.114 53.771 54.840 0.075 0.000 0.849 78 L CB 0.505 42.594 42.059 0.050 0.000 1.155 78 L HN 0.133 nan 8.230 nan 0.000 0.452 79 P HA -0.109 nan 4.420 nan 0.000 0.216 79 P C 0.183 177.529 177.300 0.077 0.000 1.153 79 P CA 1.060 64.226 63.100 0.111 0.000 0.844 79 P CB 0.413 32.195 31.700 0.136 0.000 0.787 80 L N 1.106 122.371 121.223 0.070 0.000 2.264 80 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 80 L C 0.534 177.421 176.870 0.028 0.000 1.044 80 L CA -0.380 54.484 54.840 0.040 0.000 0.807 80 L CB 1.194 43.268 42.059 0.026 0.000 1.192 80 L HN 0.016 nan 8.230 nan 0.000 0.425 81 T N -0.277 114.291 114.554 0.022 0.000 2.916 81 T HA 0.929 5.279 4.350 -0.000 0.000 0.292 81 T C -0.114 174.591 174.700 0.009 0.000 1.055 81 T CA -0.617 61.488 62.100 0.009 0.000 1.009 81 T CB 2.663 71.542 68.868 0.019 0.000 1.118 81 T HN 0.746 nan 8.240 nan 0.000 0.497 82 G N 0.243 109.040 108.800 -0.004 0.000 2.554 82 G HA2 0.572 4.531 3.960 -0.000 0.000 0.306 82 G HA3 0.572 4.531 3.960 -0.000 0.000 0.306 82 G C -2.303 172.603 174.900 0.009 0.000 1.320 82 G CA -0.948 44.160 45.100 0.013 0.000 0.800 82 G HN 0.762 nan 8.290 nan 0.000 0.481 83 Q N -0.437 119.395 119.800 0.053 0.000 2.347 83 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 83 Q C -1.311 174.813 176.000 0.207 0.000 1.064 83 Q CA -0.836 55.026 55.803 0.098 0.000 0.800 83 Q CB 2.601 31.401 28.738 0.105 0.000 1.304 83 Q HN 0.752 nan 8.270 nan 0.000 0.438 84 Y N -1.416 118.939 120.300 0.091 0.000 2.536 84 Y HA 0.843 5.393 4.550 -0.000 0.000 0.347 84 Y C -0.544 175.418 175.900 0.105 0.000 1.000 84 Y CA -1.917 56.242 58.100 0.099 0.000 1.051 84 Y CB 0.504 39.025 38.460 0.102 0.000 1.259 84 Y HN 0.590 nan 8.280 nan 0.000 0.468 85 T N -0.136 114.461 114.554 0.072 0.000 2.909 85 T HA 0.480 4.830 4.350 -0.000 0.000 0.286 85 T C -0.582 173.917 174.700 -0.334 0.000 1.002 85 T CA -0.229 61.803 62.100 -0.114 0.000 1.074 85 T CB 0.678 69.597 68.868 0.084 0.000 0.984 85 T HN 0.969 nan 8.240 nan 0.000 0.495 86 H N -0.887 118.129 119.070 -0.090 0.000 2.750 86 H HA 0.317 4.873 4.556 -0.000 0.000 0.239 86 H C -0.422 174.861 175.328 -0.074 0.000 1.210 86 H CA -1.234 54.708 56.048 -0.177 0.000 0.936 86 H CB -1.399 28.313 29.762 -0.083 0.000 2.074 86 H HN 0.719 nan 8.280 nan 0.000 0.622 87 Y N 0.399 120.663 120.300 -0.060 0.000 2.550 87 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 87 Y C 0.382 176.274 175.900 -0.013 0.000 1.245 87 Y CA -0.746 57.349 58.100 -0.008 0.000 1.462 87 Y CB 0.463 38.898 38.460 -0.042 0.000 1.340 87 Y HN 0.337 nan 8.280 nan 0.000 0.604 88 A N 3.551 126.428 122.820 0.095 0.000 2.624 88 A HA 0.845 5.164 4.320 -0.000 0.000 0.267 88 A C -1.030 176.589 177.584 0.059 0.000 1.282 88 A CA -1.142 50.903 52.037 0.012 0.000 0.934 88 A CB 0.702 19.711 19.000 0.015 0.000 1.510 88 A HN 0.817 nan 8.150 nan 0.000 0.477 89 L N 0.541 121.780 121.223 0.027 0.000 2.370 89 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 89 L C -0.147 176.737 176.870 0.023 0.000 1.002 89 L CA -0.879 53.974 54.840 0.023 0.000 0.818 89 L CB 1.782 43.855 42.059 0.023 0.000 1.325 89 L HN 0.793 nan 8.230 nan 0.000 0.418 90 N N 2.263 120.952 118.700 -0.018 0.000 2.458 90 N HA 0.025 4.765 4.740 -0.000 0.000 0.270 90 N C 0.529 176.013 175.510 -0.043 0.000 1.102 90 N CA 0.115 53.150 53.050 -0.024 0.000 0.967 90 N CB 1.516 39.976 38.487 -0.045 0.000 1.078 90 N HN 0.655 nan 8.380 nan 0.000 0.471 91 K N 3.245 123.599 120.400 -0.077 0.000 2.103 91 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 91 K C 1.210 177.705 176.600 -0.175 0.000 1.048 91 K CA 1.393 57.553 56.287 -0.212 0.000 0.930 91 K CB 0.208 32.406 32.500 -0.503 0.000 0.716 91 K HN 0.344 nan 8.250 nan 0.000 0.444 92 K N -0.287 120.040 120.400 -0.122 0.000 2.076 92 K HA -0.047 4.272 4.320 -0.000 0.000 0.204 92 K C 1.905 178.471 176.600 -0.056 0.000 1.051 92 K CA 1.913 58.149 56.287 -0.086 0.000 0.949 92 K CB -0.051 32.410 32.500 -0.066 0.000 0.726 92 K HN 0.375 nan 8.250 nan 0.000 0.443 93 T N -4.504 110.021 114.554 -0.048 0.000 3.037 93 T HA 0.225 4.574 4.350 -0.000 0.000 0.251 93 T C 1.472 176.156 174.700 -0.028 0.000 1.079 93 T CA 0.484 62.566 62.100 -0.031 0.000 1.067 93 T CB 0.367 69.220 68.868 -0.026 0.000 0.948 93 T HN 0.267 nan 8.240 nan 0.000 0.496 94 G N 1.692 110.468 108.800 -0.040 0.000 2.184 94 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 94 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 94 G C 0.084 174.971 174.900 -0.022 0.000 0.975 94 G CA 0.383 45.465 45.100 -0.031 0.000 0.642 94 G HN 0.669 nan 8.290 nan 0.000 0.536 95 K N 0.957 121.336 120.400 -0.035 0.000 2.138 95 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 95 K C -2.327 174.214 176.600 -0.098 0.000 1.015 95 K CA -1.689 54.565 56.287 -0.054 0.000 0.917 95 K CB 0.537 33.006 32.500 -0.051 0.000 1.021 95 K HN 0.038 nan 8.250 nan 0.000 0.485 96 P HA -0.024 nan 4.420 nan 0.000 0.271 96 P C -1.104 175.892 177.300 -0.507 0.000 1.218 96 P CA 0.091 63.010 63.100 -0.302 0.000 0.780 96 P CB 0.475 31.844 31.700 -0.553 0.000 0.901 97 D N 1.758 121.945 120.400 -0.355 0.000 2.454 97 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 97 D C 0.338 176.503 176.300 -0.225 0.000 1.129 97 D CA -0.513 53.320 54.000 -0.279 0.000 0.877 97 D CB 0.355 41.108 40.800 -0.078 0.000 1.082 97 D HN 0.226 nan 8.370 nan 0.000 0.537 98 Y N 1.395 121.742 120.300 0.078 0.000 2.365 98 Y HA -0.106 4.444 4.550 -0.000 0.000 0.287 98 Y C 1.089 177.067 175.900 0.129 0.000 1.162 98 Y CA 0.559 58.714 58.100 0.091 0.000 1.260 98 Y CB -0.060 38.422 38.460 0.036 0.000 0.976 98 Y HN 0.149 nan 8.280 nan 0.000 0.548 99 V N 0.206 120.239 119.914 0.199 0.000 2.376 99 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 99 V C 0.199 176.366 176.094 0.122 0.000 1.015 99 V CA -1.025 61.383 62.300 0.181 0.000 0.834 99 V CB 1.328 33.231 31.823 0.132 0.000 1.001 99 V HN 0.048 nan 8.190 nan 0.000 0.428 100 T N 3.239 117.897 114.554 0.173 0.000 2.874 100 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 100 T C -0.196 174.552 174.700 0.079 0.000 0.994 100 T CA -0.486 61.686 62.100 0.120 0.000 1.015 100 T CB 1.034 70.004 68.868 0.171 0.000 1.028 100 T HN 0.930 nan 8.240 nan 0.000 0.523 101 D N 1.105 121.534 120.400 0.050 0.000 2.529 101 D HA 0.289 4.929 4.640 -0.000 0.000 0.273 101 D C 0.942 177.365 176.300 0.206 0.000 1.197 101 D CA -0.583 53.447 54.000 0.050 0.000 1.070 101 D CB 0.652 41.437 40.800 -0.026 0.000 1.134 101 D HN 0.427 nan 8.370 nan 0.000 0.590 102 S N -0.640 115.236 115.700 0.292 0.000 2.428 102 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 102 S C 1.805 176.420 174.600 0.025 0.000 1.014 102 S CA 0.845 59.215 58.200 0.282 0.000 0.957 102 S CB -0.305 63.101 63.200 0.344 0.000 0.784 102 S HN 0.641 nan 8.310 nan 0.000 0.499 103 A N 1.870 124.664 122.820 -0.044 0.000 1.854 103 A HA 0.281 4.601 4.320 -0.000 0.000 0.214 103 A C 2.383 179.836 177.584 -0.219 0.000 1.192 103 A CA 1.381 53.319 52.037 -0.164 0.000 0.611 103 A CB -1.197 17.712 19.000 -0.152 0.000 0.832 103 A HN 0.493 nan 8.150 nan 0.000 0.442 104 A N 0.407 123.124 122.820 -0.172 0.000 1.933 104 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 104 A C 2.482 179.952 177.584 -0.190 0.000 1.175 104 A CA 2.381 54.299 52.037 -0.199 0.000 0.628 104 A CB -0.917 17.996 19.000 -0.145 0.000 0.814 104 A HN 0.868 nan 8.150 nan 0.000 0.444 105 S N 0.322 115.957 115.700 -0.109 0.000 2.355 105 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 105 S C 2.165 176.537 174.600 -0.381 0.000 1.031 105 S CA 1.190 59.350 58.200 -0.067 0.000 0.993 105 S CB -0.835 62.456 63.200 0.152 0.000 0.859 105 S HN 0.884 nan 8.310 nan 0.000 0.453 106 A N 1.779 124.195 122.820 -0.674 0.000 1.940 106 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 106 A C 2.397 179.271 177.584 -1.184 0.000 1.176 106 A CA 2.119 53.227 52.037 -1.549 0.000 0.631 106 A CB -1.680 16.800 19.000 -0.866 0.000 0.814 106 A HN 0.541 nan 8.150 nan 0.000 0.446 107 T N 0.061 114.230 114.554 -0.641 0.000 2.788 107 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 107 T C 2.192 176.636 174.700 -0.426 0.000 1.044 107 T CA 1.419 63.234 62.100 -0.474 0.000 1.139 107 T CB -0.393 68.267 68.868 -0.347 0.000 0.867 107 T HN 0.610 nan 8.240 nan 0.000 0.454 108 A N 1.316 123.920 122.820 -0.360 0.000 1.908 108 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 108 A C 2.113 179.642 177.584 -0.092 0.000 1.181 108 A CA 1.885 53.792 52.037 -0.217 0.000 0.627 108 A CB -0.985 17.930 19.000 -0.142 0.000 0.818 108 A HN 0.869 nan 8.150 nan 0.000 0.445 109 W N 0.738 122.024 121.300 -0.024 0.000 2.658 109 W HA 0.108 4.768 4.660 -0.000 0.000 0.263 109 W C 1.710 178.300 176.519 0.118 0.000 1.274 109 W CA 1.040 58.432 57.345 0.079 0.000 1.343 109 W CB -0.855 28.682 29.460 0.128 0.000 1.106 109 W HN 0.309 nan 8.180 nan 0.000 0.615 110 S N -0.438 115.139 115.700 -0.203 0.000 2.503 110 S HA 0.029 4.498 4.470 -0.000 0.000 0.217 110 S C 1.467 175.978 174.600 -0.148 0.000 0.999 110 S CA 0.953 59.116 58.200 -0.060 0.000 0.914 110 S CB -0.783 62.262 63.200 -0.258 0.000 0.782 110 S HN 0.367 nan 8.310 nan 0.000 0.520 111 T N -4.037 110.223 114.554 -0.490 0.000 2.966 111 T HA 0.537 4.887 4.350 -0.000 0.000 0.254 111 T C 1.543 175.282 174.700 -1.602 0.000 0.961 111 T CA 0.666 62.227 62.100 -0.899 0.000 0.915 111 T CB 0.109 68.706 68.868 -0.451 0.000 1.186 111 T HN 1.152 nan 8.240 nan 0.000 0.505 112 G N 0.829 109.018 108.800 -1.018 0.000 2.157 112 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.248 112 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.248 112 G C 0.010 174.771 174.900 -0.231 0.000 0.979 112 G CA 0.096 44.863 45.100 -0.555 0.000 0.650 112 G HN 1.216 nan 8.290 nan 0.000 0.529 113 V N 0.465 120.166 119.914 -0.354 0.000 2.735 113 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 113 V C 0.130 176.077 176.094 -0.245 0.000 1.061 113 V CA -1.241 60.884 62.300 -0.291 0.000 0.913 113 V CB 1.659 33.175 31.823 -0.510 0.000 1.005 113 V HN 0.188 nan 8.190 nan 0.000 0.428 114 K N 2.735 123.029 120.400 -0.177 0.000 2.180 114 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 114 K C -0.080 176.434 176.600 -0.144 0.000 1.014 114 K CA 0.019 56.206 56.287 -0.167 0.000 0.913 114 K CB 1.410 33.830 32.500 -0.135 0.000 1.008 114 K HN 0.894 nan 8.250 nan 0.000 0.490 115 T N -0.371 114.105 114.554 -0.130 0.000 2.665 115 T HA 0.413 4.763 4.350 -0.000 0.000 0.303 115 T C -1.496 173.174 174.700 -0.049 0.000 1.334 115 T CA -0.746 61.297 62.100 -0.096 0.000 1.011 115 T CB 0.270 69.018 68.868 -0.200 0.000 1.573 115 T HN 0.415 nan 8.240 nan 0.000 0.492 116 Y N 0.838 121.087 120.300 -0.085 0.000 2.326 116 Y HA 0.686 5.235 4.550 -0.000 0.000 0.324 116 Y C 0.460 176.325 175.900 -0.058 0.000 1.291 116 Y CA -1.364 56.694 58.100 -0.069 0.000 1.348 116 Y CB 0.013 38.432 38.460 -0.067 0.000 1.294 116 Y HN 0.360 nan 8.280 nan 0.000 0.525 117 N N 1.033 119.767 118.700 0.056 0.000 2.447 117 N HA 0.287 5.027 4.740 -0.000 0.000 0.263 117 N C 0.992 176.478 175.510 -0.040 0.000 1.226 117 N CA 1.334 54.372 53.050 -0.020 0.000 0.906 117 N CB 0.843 39.339 38.487 0.015 0.000 1.060 117 N HN 1.096 nan 8.380 nan 0.000 0.468 118 G N 0.150 108.872 108.800 -0.129 0.000 2.213 118 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 118 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 118 G C 0.199 174.960 174.900 -0.231 0.000 0.992 118 G CA 0.099 45.137 45.100 -0.104 0.000 0.632 118 G HN 0.881 nan 8.290 nan 0.000 0.511 119 A N 0.214 122.709 122.820 -0.541 0.000 2.322 119 A HA 0.810 5.130 4.320 -0.000 0.000 0.269 119 A C -0.041 177.330 177.584 -0.356 0.000 1.094 119 A CA 0.066 51.732 52.037 -0.620 0.000 0.807 119 A CB 0.642 18.904 19.000 -1.229 0.000 1.047 119 A HN 0.902 nan 8.150 nan 0.000 0.487 120 L N 1.517 122.591 121.223 -0.249 0.000 2.404 120 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 120 L C 1.017 177.783 176.870 -0.174 0.000 0.980 120 L CA 0.097 54.803 54.840 -0.224 0.000 0.836 120 L CB 1.779 43.719 42.059 -0.198 0.000 1.238 120 L HN 1.252 nan 8.230 nan 0.000 0.408 121 G N 2.896 111.584 108.800 -0.186 0.000 2.203 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.263 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.263 121 G C -0.137 174.865 174.900 0.169 0.000 1.012 121 G CA 0.548 45.621 45.100 -0.045 0.000 0.749 121 G HN 0.729 nan 8.290 nan 0.000 0.512 122 V N -3.071 116.874 119.914 0.053 0.000 3.049 122 V HA 0.853 4.972 4.120 -0.000 0.000 0.309 122 V C -0.040 176.103 176.094 0.083 0.000 1.148 122 V CA -0.591 61.786 62.300 0.128 0.000 0.990 122 V CB 2.128 34.019 31.823 0.112 0.000 1.039 122 V HN 0.383 nan 8.190 nan 0.000 0.430 123 D N 2.236 122.746 120.400 0.183 0.000 2.511 123 D HA 0.300 4.940 4.640 -0.000 0.000 0.276 123 D C 1.395 177.786 176.300 0.150 0.000 1.220 123 D CA -0.226 53.834 54.000 0.100 0.000 1.077 123 D CB 0.545 41.425 40.800 0.134 0.000 1.126 123 D HN 0.840 nan 8.370 nan 0.000 0.583 124 I N -3.162 117.426 120.570 0.030 0.000 2.850 124 I HA -0.122 4.048 4.170 -0.000 0.000 0.266 124 I C 0.548 176.516 176.117 -0.248 0.000 1.257 124 I CA 0.959 62.225 61.300 -0.056 0.000 1.465 124 I CB -0.537 37.333 38.000 -0.217 0.000 1.091 124 I HN 0.238 nan 8.210 nan 0.000 0.467 125 H N 1.915 121.041 119.070 0.094 0.000 2.505 125 H HA 0.268 4.823 4.556 -0.000 0.000 0.286 125 H C 0.094 175.462 175.328 0.066 0.000 1.072 125 H CA 0.040 56.117 56.048 0.048 0.000 1.141 125 H CB -0.009 29.777 29.762 0.040 0.000 1.550 125 H HN 0.530 nan 8.280 nan 0.000 0.547 126 E N 0.298 120.608 120.200 0.184 0.000 2.971 126 E HA -0.191 4.159 4.350 -0.000 0.000 0.278 126 E C 0.371 177.042 176.600 0.119 0.000 1.009 126 E CA 0.408 56.910 56.400 0.169 0.000 0.862 126 E CB -0.600 29.175 29.700 0.126 0.000 1.436 126 E HN 0.254 nan 8.360 nan 0.000 0.434 127 K N 1.892 122.370 120.400 0.130 0.000 2.234 127 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 127 K C -0.239 176.346 176.600 -0.025 0.000 1.039 127 K CA -0.360 55.943 56.287 0.027 0.000 0.928 127 K CB 0.770 33.276 32.500 0.010 0.000 1.039 127 K HN -0.079 nan 8.250 nan 0.000 0.470 128 D N 2.594 122.913 120.400 -0.135 0.000 2.399 128 D HA 0.093 4.733 4.640 -0.000 0.000 0.241 128 D C -0.099 175.990 176.300 -0.351 0.000 1.133 128 D CA 0.608 54.492 54.000 -0.193 0.000 0.890 128 D CB 0.462 41.045 40.800 -0.360 0.000 1.201 128 D HN 0.401 nan 8.370 nan 0.000 0.432 129 H N 0.856 119.874 119.070 -0.087 0.000 2.759 129 H HA 0.258 4.814 4.556 -0.000 0.000 0.354 129 H C -2.300 173.022 175.328 -0.009 0.000 1.074 129 H CA -1.417 54.588 56.048 -0.071 0.000 1.226 129 H CB 2.383 32.089 29.762 -0.093 0.000 1.648 129 H HN 0.179 nan 8.280 nan 0.000 0.529 130 P HA -0.028 nan 4.420 nan 0.000 0.268 130 P C 0.245 177.612 177.300 0.111 0.000 1.205 130 P CA -0.100 63.060 63.100 0.099 0.000 0.771 130 P CB 0.897 32.632 31.700 0.058 0.000 0.858 131 T N -0.289 114.339 114.554 0.123 0.000 2.902 131 T HA 0.188 4.537 4.350 -0.000 0.000 0.280 131 T C 1.277 176.026 174.700 0.083 0.000 0.992 131 T CA -0.716 61.424 62.100 0.067 0.000 1.015 131 T CB 0.604 69.472 68.868 -0.001 0.000 1.044 131 T HN 0.191 nan 8.240 nan 0.000 0.520 132 I N 1.186 121.805 120.570 0.082 0.000 2.423 132 I HA -0.046 4.124 4.170 -0.000 0.000 0.254 132 I C 1.930 177.821 176.117 -0.377 0.000 1.151 132 I CA 1.191 62.396 61.300 -0.157 0.000 1.421 132 I CB -0.579 37.225 38.000 -0.326 0.000 1.079 132 I HN 0.792 nan 8.210 nan 0.000 0.431 133 L N -0.102 120.959 121.223 -0.270 0.000 2.044 133 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 133 L C 2.365 179.215 176.870 -0.034 0.000 1.075 133 L CA 1.418 56.171 54.840 -0.145 0.000 0.747 133 L CB -0.488 41.612 42.059 0.069 0.000 0.903 133 L HN 0.210 nan 8.230 nan 0.000 0.435 134 E N -0.342 119.860 120.200 0.003 0.000 2.160 134 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 134 E C 2.154 178.764 176.600 0.016 0.000 0.991 134 E CA 1.731 58.152 56.400 0.035 0.000 0.810 134 E CB -0.148 29.596 29.700 0.073 0.000 0.742 134 E HN 0.583 nan 8.360 nan 0.000 0.466 135 M N 0.103 119.696 119.600 -0.010 0.000 2.156 135 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 135 M C 2.524 178.800 176.300 -0.040 0.000 1.067 135 M CA 1.181 56.468 55.300 -0.021 0.000 1.131 135 M CB -0.134 32.446 32.600 -0.033 0.000 1.368 135 M HN 0.107 nan 8.290 nan 0.000 0.416 136 A N 0.669 123.444 122.820 -0.074 0.000 1.902 136 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 136 A C 2.173 179.767 177.584 0.017 0.000 1.181 136 A CA 1.914 53.926 52.037 -0.041 0.000 0.623 136 A CB -0.628 18.342 19.000 -0.050 0.000 0.818 136 A HN 0.443 nan 8.150 nan 0.000 0.443 137 K N -0.272 120.145 120.400 0.029 0.000 2.026 137 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 137 K C 2.145 178.765 176.600 0.034 0.000 1.048 137 K CA 1.220 57.534 56.287 0.046 0.000 0.929 137 K CB -0.359 32.172 32.500 0.052 0.000 0.713 137 K HN 0.338 nan 8.250 nan 0.000 0.439 138 A N 0.949 123.783 122.820 0.024 0.000 1.978 138 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 138 A C 2.209 179.803 177.584 0.017 0.000 1.170 138 A CA 1.928 53.977 52.037 0.021 0.000 0.636 138 A CB -0.683 18.326 19.000 0.017 0.000 0.810 138 A HN 0.497 nan 8.150 nan 0.000 0.448 139 A N -2.254 120.573 122.820 0.012 0.000 2.167 139 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 139 A C 1.827 179.423 177.584 0.020 0.000 1.151 139 A CA 1.336 53.379 52.037 0.010 0.000 0.735 139 A CB -0.705 18.293 19.000 -0.003 0.000 0.802 139 A HN 1.888 nan 8.150 nan 0.000 0.467 140 G N -2.279 106.539 108.800 0.030 0.000 2.163 140 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.213 140 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.213 140 G C -0.154 174.777 174.900 0.052 0.000 0.991 140 G CA 0.065 45.188 45.100 0.038 0.000 0.653 140 G HN 0.303 nan 8.290 nan 0.000 0.518 141 L N 1.360 122.620 121.223 0.062 0.000 2.399 141 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 141 L C 1.164 178.106 176.870 0.119 0.000 1.114 141 L CA 0.243 55.140 54.840 0.096 0.000 0.804 141 L CB 0.992 43.112 42.059 0.102 0.000 1.146 141 L HN 0.478 nan 8.230 nan 0.000 0.451 142 A N 0.831 123.744 122.820 0.155 0.000 2.407 142 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 142 A C 0.066 177.765 177.584 0.191 0.000 1.082 142 A CA -0.017 52.101 52.037 0.135 0.000 0.785 142 A CB -0.089 18.979 19.000 0.113 0.000 1.020 142 A HN 0.762 nan 8.150 nan 0.000 0.489 143 T N -0.713 113.922 114.554 0.135 0.000 2.886 143 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 143 T C -0.205 174.547 174.700 0.088 0.000 1.012 143 T CA -0.015 62.198 62.100 0.188 0.000 0.982 143 T CB 1.783 70.769 68.868 0.198 0.000 1.018 143 T HN 1.414 nan 8.240 nan 0.000 0.451 144 G N 0.997 109.842 108.800 0.075 0.000 2.571 144 G HA2 0.578 4.538 3.960 -0.000 0.000 0.304 144 G HA3 0.578 4.538 3.960 -0.000 0.000 0.304 144 G C -1.432 173.466 174.900 -0.004 0.000 1.314 144 G CA -0.853 44.233 45.100 -0.024 0.000 0.975 144 G HN 0.755 nan 8.290 nan 0.000 0.485 145 N N 1.107 119.806 118.700 -0.001 0.000 2.607 145 N HA 0.411 5.150 4.740 -0.000 0.000 0.271 145 N C -1.174 174.345 175.510 0.015 0.000 1.142 145 N CA -0.244 52.824 53.050 0.031 0.000 0.810 145 N CB 1.727 40.254 38.487 0.066 0.000 1.306 145 N HN 0.253 nan 8.380 nan 0.000 0.536 146 V N 1.176 121.089 119.914 -0.001 0.000 2.581 146 V HA 0.822 4.942 4.120 -0.000 0.000 0.303 146 V C 0.006 176.115 176.094 0.025 0.000 1.041 146 V CA -0.589 61.714 62.300 0.005 0.000 0.907 146 V CB 1.577 33.380 31.823 -0.035 0.000 0.994 146 V HN 0.641 nan 8.190 nan 0.000 0.442 147 S N 1.405 117.132 115.700 0.045 0.000 2.567 147 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 147 S C 0.549 175.182 174.600 0.055 0.000 1.152 147 S CA 0.198 58.433 58.200 0.058 0.000 0.835 147 S CB 2.048 65.311 63.200 0.106 0.000 1.115 147 S HN 0.998 nan 8.310 nan 0.000 0.459 148 T N 0.554 115.129 114.554 0.035 0.000 3.081 148 T HA 0.531 4.880 4.350 -0.000 0.000 0.255 148 T C 0.874 175.596 174.700 0.037 0.000 1.113 148 T CA 0.524 62.636 62.100 0.019 0.000 1.082 148 T CB -0.103 68.751 68.868 -0.024 0.000 0.939 148 T HN 0.893 nan 8.240 nan 0.000 0.506 149 A N 1.349 124.201 122.820 0.055 0.000 2.274 149 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 149 A C -0.013 177.628 177.584 0.095 0.000 1.191 149 A CA -0.892 51.171 52.037 0.043 0.000 0.889 149 A CB 0.447 19.424 19.000 -0.039 0.000 1.294 149 A HN 0.491 nan 8.150 nan 0.000 0.506 150 E N -0.396 119.867 120.200 0.106 0.000 2.392 150 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 150 E C 0.223 176.895 176.600 0.121 0.000 1.024 150 E CA -0.122 56.354 56.400 0.127 0.000 0.903 150 E CB 0.467 30.259 29.700 0.154 0.000 0.963 150 E HN 0.499 nan 8.360 nan 0.000 0.432 151 L N 2.389 123.679 121.223 0.111 0.000 2.456 151 L HA -0.198 4.141 4.340 -0.000 0.000 0.224 151 L C 1.802 178.662 176.870 -0.017 0.000 1.148 151 L CA 0.902 55.793 54.840 0.085 0.000 0.825 151 L CB -0.232 41.909 42.059 0.136 0.000 0.937 151 L HN 0.477 nan 8.230 nan 0.000 0.450 152 Q N -1.794 117.932 119.800 -0.124 0.000 2.389 152 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 152 Q C 0.616 176.317 176.000 -0.499 0.000 0.944 152 Q CA 0.231 55.764 55.803 -0.449 0.000 0.908 152 Q CB -0.305 27.936 28.738 -0.829 0.000 1.002 152 Q HN 0.392 nan 8.270 nan 0.000 0.493 153 H N -0.055 118.844 119.070 -0.285 0.000 2.948 153 H HA 0.170 4.726 4.556 -0.000 0.000 0.351 153 H C 1.188 176.464 175.328 -0.088 0.000 1.079 153 H CA 0.341 56.318 56.048 -0.118 0.000 1.407 153 H CB 0.719 30.490 29.762 0.015 0.000 1.373 153 H HN 0.110 nan 8.280 nan 0.000 0.605 154 A N 3.462 125.894 122.820 -0.648 0.000 1.896 154 A HA -0.288 4.031 4.320 -0.000 0.000 0.220 154 A C 2.370 179.667 177.584 -0.478 0.000 1.206 154 A CA 2.620 54.348 52.037 -0.514 0.000 0.647 154 A CB -1.397 17.384 19.000 -0.365 0.000 0.828 154 A HN 0.879 nan 8.150 nan 0.000 0.455 155 T N 0.397 114.587 114.554 -0.606 0.000 2.622 155 T HA -0.100 4.249 4.350 -0.000 0.000 0.266 155 T C -0.055 174.622 174.700 -0.039 0.000 1.047 155 T CA 1.951 63.958 62.100 -0.156 0.000 1.159 155 T CB -1.429 67.502 68.868 0.105 0.000 0.863 155 T HN 0.459 nan 8.240 nan 0.000 0.422 156 P HA 0.146 nan 4.420 nan 0.000 0.217 156 P C 1.525 178.807 177.300 -0.029 0.000 1.151 156 P CA 1.061 64.182 63.100 0.035 0.000 0.828 156 P CB -0.247 31.491 31.700 0.064 0.000 0.788 157 A N 0.563 123.320 122.820 -0.104 0.000 1.933 157 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 157 A C 2.321 179.798 177.584 -0.178 0.000 1.175 157 A CA 2.021 53.971 52.037 -0.144 0.000 0.628 157 A CB -1.688 17.194 19.000 -0.196 0.000 0.814 157 A HN 0.183 nan 8.150 nan 0.000 0.444 158 A N -0.827 121.866 122.820 -0.211 0.000 2.084 158 A HA -0.055 4.264 4.320 -0.000 0.000 0.221 158 A C 1.844 179.289 177.584 -0.232 0.000 1.161 158 A CA 1.729 53.604 52.037 -0.270 0.000 0.653 158 A CB -0.453 18.329 19.000 -0.363 0.000 0.802 158 A HN 0.437 nan 8.150 nan 0.000 0.457 159 L N -1.168 119.984 121.223 -0.118 0.000 2.509 159 L HA 0.025 4.364 4.340 -0.000 0.000 0.222 159 L C 1.760 178.592 176.870 -0.063 0.000 1.123 159 L CA 1.165 55.982 54.840 -0.039 0.000 0.856 159 L CB 0.484 42.608 42.059 0.109 0.000 0.985 159 L HN 0.403 nan 8.230 nan 0.000 0.456 160 V N -5.835 114.009 119.914 -0.118 0.000 3.426 160 V HA 0.649 4.769 4.120 -0.000 0.000 0.279 160 V C 0.561 176.550 176.094 -0.176 0.000 1.544 160 V CA 0.065 62.309 62.300 -0.093 0.000 1.017 160 V CB -0.129 31.685 31.823 -0.016 0.000 0.821 160 V HN 0.024 nan 8.190 nan 0.000 0.432 161 A N 0.246 122.886 122.820 -0.299 0.000 2.380 161 A HA 0.870 5.190 4.320 -0.000 0.000 0.315 161 A C -0.896 176.374 177.584 -0.523 0.000 1.101 161 A CA -0.496 51.368 52.037 -0.290 0.000 0.771 161 A CB 0.979 19.879 19.000 -0.167 0.000 1.287 161 A HN 0.525 nan 8.150 nan 0.000 0.436 162 H N 1.304 120.346 119.070 -0.046 0.000 2.953 162 H HA 0.479 5.035 4.556 -0.000 0.000 0.290 162 H C -0.941 174.368 175.328 -0.033 0.000 1.113 162 H CA -0.261 55.760 56.048 -0.045 0.000 1.454 162 H CB 1.035 30.778 29.762 -0.032 0.000 1.525 162 H HN 0.670 nan 8.280 nan 0.000 0.505 163 V N -0.119 119.811 119.914 0.027 0.000 3.078 163 V HA 0.383 4.502 4.120 -0.000 0.000 0.311 163 V C 1.207 177.314 176.094 0.022 0.000 1.138 163 V CA -0.801 61.515 62.300 0.026 0.000 1.007 163 V CB 1.866 33.692 31.823 0.005 0.000 1.045 163 V HN 0.638 nan 8.190 nan 0.000 0.432 164 T N -1.722 112.868 114.554 0.060 0.000 3.085 164 T HA 0.174 4.524 4.350 -0.000 0.000 0.263 164 T C 0.732 175.497 174.700 0.107 0.000 1.127 164 T CA 0.934 63.107 62.100 0.121 0.000 1.103 164 T CB -0.111 68.845 68.868 0.147 0.000 0.921 164 T HN 1.150 nan 8.240 nan 0.000 0.510 165 S N 0.370 116.099 115.700 0.048 0.000 2.546 165 S HA 0.445 4.914 4.470 -0.000 0.000 0.272 165 S C 0.694 175.308 174.600 0.023 0.000 1.140 165 S CA -1.037 57.188 58.200 0.040 0.000 0.920 165 S CB 1.519 64.756 63.200 0.062 0.000 1.083 165 S HN 0.446 nan 8.310 nan 0.000 0.476 166 R N 3.446 123.953 120.500 0.011 0.000 2.237 166 R HA 0.130 4.470 4.340 -0.000 0.000 0.219 166 R C 1.272 177.672 176.300 0.167 0.000 1.080 166 R CA 1.185 57.304 56.100 0.033 0.000 0.995 166 R CB -0.343 29.964 30.300 0.012 0.000 0.875 166 R HN 0.481 nan 8.270 nan 0.000 0.462 167 K N 0.277 120.763 120.400 0.143 0.000 2.365 167 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 167 K C 0.028 176.744 176.600 0.195 0.000 1.045 167 K CA 0.653 57.031 56.287 0.152 0.000 0.962 167 K CB 0.070 32.593 32.500 0.039 0.000 0.759 167 K HN 0.168 nan 8.250 nan 0.000 0.469 168 c N 2.409 121.106 118.600 0.163 0.000 3.424 168 c HA 0.117 4.687 4.570 -0.000 0.000 0.577 168 c C 1.294 175.490 174.090 0.177 0.000 1.086 168 c CA -0.920 55.487 56.329 0.129 0.000 1.153 168 c CB -2.302 40.246 42.510 0.064 0.000 1.411 168 c HN 0.339 nan 8.230 nan 0.000 0.636 169 Y N 1.844 122.126 120.300 -0.030 0.000 2.036 169 Y HA 0.037 4.586 4.550 -0.000 0.000 0.273 169 Y C 1.980 177.836 175.900 -0.074 0.000 1.135 169 Y CA 1.939 60.013 58.100 -0.042 0.000 1.106 169 Y CB -0.926 37.518 38.460 -0.028 0.000 0.976 169 Y HN 0.502 nan 8.280 nan 0.000 0.483 170 G N -2.584 106.291 108.800 0.125 0.000 2.932 170 G HA2 0.377 4.337 3.960 -0.000 0.000 0.283 170 G HA3 0.377 4.337 3.960 -0.000 0.000 0.283 170 G C -2.088 172.816 174.900 0.008 0.000 1.336 170 G CA -1.166 43.939 45.100 0.009 0.000 1.056 170 G HN -0.103 nan 8.290 nan 0.000 0.522 171 P HA -0.151 nan 4.420 nan 0.000 0.216 171 P C 2.202 179.505 177.300 0.005 0.000 1.157 171 P CA 2.197 65.296 63.100 -0.002 0.000 0.880 171 P CB 0.144 31.842 31.700 -0.003 0.000 0.791 172 S N -0.120 115.582 115.700 0.003 0.000 2.359 172 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 172 S C 2.124 176.723 174.600 -0.001 0.000 1.038 172 S CA 1.772 59.972 58.200 -0.000 0.000 1.051 172 S CB -1.435 61.762 63.200 -0.005 0.000 0.944 172 S HN 0.186 nan 8.310 nan 0.000 0.433 173 A N 1.272 124.093 122.820 0.001 0.000 1.930 173 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 173 A C 2.344 179.936 177.584 0.013 0.000 1.175 173 A CA 1.974 54.010 52.037 -0.001 0.000 0.627 173 A CB -1.355 17.641 19.000 -0.006 0.000 0.815 173 A HN 0.506 nan 8.150 nan 0.000 0.443 174 T N 0.437 115.005 114.554 0.023 0.000 2.684 174 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 174 T C 2.224 176.934 174.700 0.016 0.000 1.036 174 T CA 1.810 63.924 62.100 0.023 0.000 1.148 174 T CB -0.448 68.433 68.868 0.021 0.000 0.863 174 T HN 0.510 nan 8.240 nan 0.000 0.436 175 S N 0.903 116.609 115.700 0.011 0.000 2.387 175 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 175 S C 2.055 176.658 174.600 0.006 0.000 1.035 175 S CA 1.407 59.611 58.200 0.007 0.000 1.014 175 S CB -0.269 62.934 63.200 0.005 0.000 0.836 175 S HN 0.621 nan 8.310 nan 0.000 0.466 176 E N 0.699 120.902 120.200 0.004 0.000 2.060 176 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 176 E C 1.765 178.367 176.600 0.003 0.000 0.974 176 E CA 0.778 57.178 56.400 0.001 0.000 0.808 176 E CB 0.098 29.795 29.700 -0.005 0.000 0.768 176 E HN 0.383 nan 8.360 nan 0.000 0.453 177 K N -0.992 119.413 120.400 0.008 0.000 2.276 177 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 177 K C 0.170 176.784 176.600 0.022 0.000 1.052 177 K CA 0.281 56.575 56.287 0.013 0.000 0.984 177 K CB 0.809 33.317 32.500 0.014 0.000 0.836 177 K HN 0.044 nan 8.250 nan 0.000 0.490 178 c N 2.268 120.882 118.600 0.024 0.000 2.787 178 c HA 0.303 4.872 4.570 -0.000 0.000 0.265 178 c C -1.891 172.212 174.090 0.021 0.000 1.190 178 c CA -1.539 54.807 56.329 0.028 0.000 1.616 178 c CB 0.324 42.854 42.510 0.034 0.000 1.732 178 c HN 0.222 nan 8.230 nan 0.000 0.433 179 P HA -0.089 nan 4.420 nan 0.000 0.214 179 P C 1.809 179.117 177.300 0.013 0.000 1.163 179 P CA 1.680 64.787 63.100 0.012 0.000 0.883 179 P CB 0.133 31.838 31.700 0.009 0.000 0.788 180 G N -1.083 107.726 108.800 0.016 0.000 2.501 180 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 180 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 180 G C 1.151 176.062 174.900 0.018 0.000 1.114 180 G CA 0.961 46.070 45.100 0.016 0.000 0.757 180 G HN 0.356 nan 8.290 nan 0.000 0.559 181 N N -0.013 118.700 118.700 0.022 0.000 2.322 181 N HA 0.325 5.064 4.740 -0.000 0.000 0.181 181 N C 1.017 176.540 175.510 0.020 0.000 1.088 181 N CA 0.114 53.178 53.050 0.024 0.000 0.885 181 N CB 0.368 38.873 38.487 0.031 0.000 1.013 181 N HN 0.271 nan 8.380 nan 0.000 0.472 182 A N 0.930 123.761 122.820 0.017 0.000 2.566 182 A HA -0.024 4.296 4.320 -0.000 0.000 0.245 182 A C 1.260 178.852 177.584 0.015 0.000 1.056 182 A CA -0.105 51.941 52.037 0.014 0.000 0.757 182 A CB 0.049 19.055 19.000 0.011 0.000 0.979 182 A HN 0.273 nan 8.150 nan 0.000 0.508 183 L N 2.093 123.326 121.223 0.017 0.000 2.012 183 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 183 L C 2.667 179.546 176.870 0.015 0.000 1.073 183 L CA 2.620 57.473 54.840 0.021 0.000 0.748 183 L CB -0.479 41.598 42.059 0.030 0.000 0.891 183 L HN 0.897 nan 8.230 nan 0.000 0.431 184 E N -0.084 120.123 120.200 0.012 0.000 2.515 184 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 184 E C 0.937 177.539 176.600 0.003 0.000 1.071 184 E CA 1.027 57.431 56.400 0.006 0.000 0.880 184 E CB -0.285 29.418 29.700 0.005 0.000 0.828 184 E HN 0.528 nan 8.360 nan 0.000 0.540 185 K N -0.171 120.232 120.400 0.005 0.000 2.537 185 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 185 K C 0.495 177.097 176.600 0.003 0.000 1.041 185 K CA 0.258 56.546 56.287 0.003 0.000 1.090 185 K CB 0.752 33.255 32.500 0.004 0.000 0.833 185 K HN 0.230 nan 8.250 nan 0.000 0.493 186 G N 0.928 109.730 108.800 0.004 0.000 2.162 186 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 186 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 186 G C 0.448 175.351 174.900 0.006 0.000 0.976 186 G CA 0.036 45.138 45.100 0.003 0.000 0.655 186 G HN 0.510 nan 8.290 nan 0.000 0.533 187 G N -0.933 107.873 108.800 0.010 0.000 2.563 187 G HA2 0.531 4.491 3.960 -0.000 0.000 0.283 187 G HA3 0.531 4.491 3.960 -0.000 0.000 0.283 187 G C 0.847 175.759 174.900 0.019 0.000 1.309 187 G CA 0.110 45.218 45.100 0.014 0.000 1.022 187 G HN 0.278 nan 8.290 nan 0.000 0.501 188 K N -0.322 120.092 120.400 0.024 0.000 2.432 188 K HA 0.251 4.571 4.320 -0.000 0.000 0.196 188 K C 1.145 177.766 176.600 0.035 0.000 1.038 188 K CA 0.751 57.058 56.287 0.033 0.000 0.986 188 K CB 0.024 32.547 32.500 0.040 0.000 0.782 188 K HN 0.909 nan 8.250 nan 0.000 0.485 189 G N 0.998 109.814 108.800 0.028 0.000 2.525 189 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.685 189 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.685 189 G C -0.288 174.617 174.900 0.008 0.000 1.290 189 G CA -0.471 44.640 45.100 0.019 0.000 0.915 189 G HN 0.189 nan 8.290 nan 0.000 0.548 190 S N -0.934 114.761 115.700 -0.007 0.000 2.626 190 S HA 0.543 5.012 4.470 -0.000 0.000 0.257 190 S C 1.872 176.446 174.600 -0.042 0.000 1.288 190 S CA 0.096 58.286 58.200 -0.016 0.000 0.980 190 S CB 0.731 63.917 63.200 -0.023 0.000 0.975 190 S HN 0.892 nan 8.310 nan 0.000 0.577 191 I N 0.914 121.449 120.570 -0.058 0.000 2.163 191 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 191 I C 2.689 178.731 176.117 -0.125 0.000 1.085 191 I CA 1.761 63.000 61.300 -0.102 0.000 1.347 191 I CB -1.077 36.831 38.000 -0.154 0.000 1.044 191 I HN 0.736 nan 8.210 nan 0.000 0.408 192 T N -0.066 114.386 114.554 -0.169 0.000 2.777 192 T HA -0.170 4.179 4.350 -0.000 0.000 0.266 192 T C 1.724 176.298 174.700 -0.210 0.000 1.040 192 T CA 1.304 63.247 62.100 -0.263 0.000 1.141 192 T CB -0.320 68.278 68.868 -0.449 0.000 0.868 192 T HN 0.406 nan 8.240 nan 0.000 0.444 193 E N 1.173 121.281 120.200 -0.153 0.000 2.110 193 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 193 E C 2.509 179.069 176.600 -0.066 0.000 0.988 193 E CA 0.956 57.291 56.400 -0.109 0.000 0.804 193 E CB -0.131 29.536 29.700 -0.055 0.000 0.745 193 E HN 0.575 nan 8.360 nan 0.000 0.458 194 Q N 0.206 119.981 119.800 -0.043 0.000 2.172 194 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 194 Q C 2.344 178.344 176.000 -0.001 0.000 0.964 194 Q CA 0.609 56.408 55.803 -0.006 0.000 0.855 194 Q CB -0.076 28.665 28.738 0.004 0.000 0.918 194 Q HN 0.213 nan 8.270 nan 0.000 0.444 195 L N 0.554 121.767 121.223 -0.018 0.000 2.017 195 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 195 L C 1.890 178.815 176.870 0.091 0.000 1.073 195 L CA 1.587 56.446 54.840 0.031 0.000 0.745 195 L CB -0.551 41.527 42.059 0.033 0.000 0.894 195 L HN 0.122 nan 8.230 nan 0.000 0.432 196 L N 0.370 121.614 121.223 0.035 0.000 2.127 196 L HA -0.191 4.148 4.340 -0.000 0.000 0.211 196 L C 2.355 179.214 176.870 -0.019 0.000 1.089 196 L CA 1.435 56.257 54.840 -0.030 0.000 0.757 196 L CB -1.535 40.376 42.059 -0.248 0.000 0.899 196 L HN 0.429 nan 8.230 nan 0.000 0.434 197 N N -0.465 118.231 118.700 -0.005 0.000 2.135 197 N HA -0.052 4.687 4.740 -0.000 0.000 0.186 197 N C 1.910 177.465 175.510 0.076 0.000 1.027 197 N CA 1.350 54.416 53.050 0.027 0.000 0.849 197 N CB -0.398 38.113 38.487 0.040 0.000 1.002 197 N HN 0.298 nan 8.380 nan 0.000 0.425 198 A N 0.851 123.720 122.820 0.082 0.000 1.958 198 A HA -0.153 4.166 4.320 -0.000 0.000 0.221 198 A C 0.954 178.600 177.584 0.104 0.000 1.178 198 A CA 1.210 53.300 52.037 0.088 0.000 0.642 198 A CB -0.563 18.481 19.000 0.073 0.000 0.816 198 A HN 0.438 nan 8.150 nan 0.000 0.453 199 R N -1.846 118.747 120.500 0.154 0.000 3.146 199 R HA -0.156 4.184 4.340 -0.000 0.000 0.250 199 R C 0.080 176.409 176.300 0.048 0.000 0.912 199 R CA 0.105 56.301 56.100 0.159 0.000 0.633 199 R CB -1.868 28.539 30.300 0.179 0.000 1.180 199 R HN 0.912 nan 8.270 nan 0.000 0.464 200 A N 1.266 124.095 122.820 0.015 0.000 2.332 200 A HA 0.190 4.509 4.320 -0.000 0.000 0.258 200 A C 0.787 178.322 177.584 -0.081 0.000 1.087 200 A CA 0.129 52.166 52.037 -0.001 0.000 0.802 200 A CB 0.390 19.401 19.000 0.019 0.000 1.042 200 A HN 0.554 nan 8.150 nan 0.000 0.489 201 D N -0.468 119.899 120.400 -0.055 0.000 2.117 201 D HA 0.063 4.703 4.640 -0.000 0.000 0.198 201 D C 0.085 176.302 176.300 -0.138 0.000 0.982 201 D CA 1.531 55.474 54.000 -0.094 0.000 0.828 201 D CB -0.034 40.733 40.800 -0.055 0.000 0.967 201 D HN 0.204 nan 8.370 nan 0.000 0.464 202 V N -0.056 119.791 119.914 -0.112 0.000 2.638 202 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 202 V C -0.589 175.452 176.094 -0.088 0.000 1.052 202 V CA -0.600 61.628 62.300 -0.120 0.000 0.885 202 V CB 2.247 33.997 31.823 -0.122 0.000 0.999 202 V HN -0.075 nan 8.190 nan 0.000 0.424 203 T N 6.428 120.926 114.554 -0.093 0.000 3.050 203 T HA 0.635 4.985 4.350 -0.000 0.000 0.310 203 T C -0.861 173.815 174.700 -0.040 0.000 0.978 203 T CA -0.319 61.753 62.100 -0.047 0.000 1.013 203 T CB 0.769 69.614 68.868 -0.038 0.000 1.000 203 T HN 0.385 nan 8.240 nan 0.000 0.447 204 L N 2.588 123.819 121.223 0.014 0.000 2.385 204 L HA 0.937 5.277 4.340 -0.000 0.000 0.273 204 L C 0.548 177.492 176.870 0.123 0.000 0.990 204 L CA -0.668 54.228 54.840 0.093 0.000 0.821 204 L CB 2.010 44.181 42.059 0.187 0.000 1.279 204 L HN 0.877 nan 8.230 nan 0.000 0.412 205 G N 1.211 110.098 108.800 0.146 0.000 2.364 205 G HA2 0.549 4.509 3.960 -0.000 0.000 0.286 205 G HA3 0.549 4.509 3.960 -0.000 0.000 0.286 205 G C -1.096 173.882 174.900 0.131 0.000 1.241 205 G CA 0.096 45.284 45.100 0.146 0.000 0.887 205 G HN 0.787 nan 8.290 nan 0.000 0.484 206 G N -2.320 106.544 108.800 0.107 0.000 2.990 206 G HA2 0.647 4.607 3.960 -0.000 0.000 0.208 206 G HA3 0.647 4.607 3.960 -0.000 0.000 0.208 206 G C 0.877 175.833 174.900 0.094 0.000 1.334 206 G CA 0.322 45.476 45.100 0.090 0.000 1.024 206 G HN 2.320 nan 8.290 nan 0.000 0.574 207 G N -1.782 107.086 108.800 0.114 0.000 2.204 207 G HA2 0.169 4.129 3.960 -0.000 0.000 0.244 207 G HA3 0.169 4.129 3.960 -0.000 0.000 0.244 207 G C 1.014 176.055 174.900 0.234 0.000 1.062 207 G CA 0.927 46.133 45.100 0.176 0.000 0.798 207 G HN 1.620 nan 8.290 nan 0.000 0.496 208 A N -0.371 122.519 122.820 0.116 0.000 2.066 208 A HA 0.136 4.455 4.320 -0.000 0.000 0.218 208 A C 2.280 179.972 177.584 0.181 0.000 1.157 208 A CA 2.158 54.242 52.037 0.078 0.000 0.670 208 A CB -0.203 18.772 19.000 -0.043 0.000 0.804 208 A HN 0.460 nan 8.150 nan 0.000 0.453 209 K N 0.115 120.607 120.400 0.154 0.000 2.009 209 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 209 K C 1.865 178.558 176.600 0.154 0.000 1.049 209 K CA 2.198 58.562 56.287 0.129 0.000 0.929 209 K CB -0.900 31.660 32.500 0.101 0.000 0.714 209 K HN 0.412 nan 8.250 nan 0.000 0.440 210 T N 1.045 115.708 114.554 0.181 0.000 2.778 210 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 210 T C 1.537 176.258 174.700 0.036 0.000 1.050 210 T CA 1.359 63.524 62.100 0.108 0.000 1.137 210 T CB -0.346 68.585 68.868 0.104 0.000 0.860 210 T HN 0.162 nan 8.240 nan 0.000 0.468 211 F N 1.146 121.106 119.950 0.016 0.000 2.722 211 F HA 0.191 4.717 4.527 -0.000 0.000 0.298 211 F C 2.219 178.015 175.800 -0.008 0.000 1.175 211 F CA 0.097 58.092 58.000 -0.007 0.000 1.462 211 F CB -0.365 38.621 39.000 -0.023 0.000 1.111 211 F HN 0.151 nan 8.300 nan 0.000 0.592 212 A N -1.008 121.897 122.820 0.141 0.000 2.178 212 A HA 0.036 4.356 4.320 -0.000 0.000 0.211 212 A C 1.037 178.648 177.584 0.046 0.000 1.157 212 A CA -0.018 52.070 52.037 0.085 0.000 0.780 212 A CB -0.368 18.675 19.000 0.072 0.000 0.828 212 A HN 0.240 nan 8.150 nan 0.000 0.476 213 E N 0.208 120.422 120.200 0.023 0.000 2.392 213 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 213 E C -0.163 176.440 176.600 0.004 0.000 1.108 213 E CA 0.037 56.441 56.400 0.007 0.000 0.916 213 E CB 0.651 30.346 29.700 -0.010 0.000 0.989 213 E HN 0.208 nan 8.360 nan 0.000 0.432 214 T N 0.277 114.837 114.554 0.011 0.000 2.824 214 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 214 T C -0.406 174.306 174.700 0.021 0.000 0.995 214 T CA -0.709 61.404 62.100 0.021 0.000 1.009 214 T CB 0.979 69.863 68.868 0.027 0.000 0.955 214 T HN 0.479 nan 8.240 nan 0.000 0.452 215 A N 3.535 126.378 122.820 0.038 0.000 2.498 215 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 215 A C 1.614 179.223 177.584 0.042 0.000 1.068 215 A CA 0.233 52.299 52.037 0.047 0.000 0.766 215 A CB -0.100 18.960 19.000 0.100 0.000 1.003 215 A HN 1.104 nan 8.150 nan 0.000 0.497 216 T N -0.789 113.783 114.554 0.031 0.000 3.081 216 T HA 0.495 4.844 4.350 -0.000 0.000 0.255 216 T C 0.606 175.317 174.700 0.019 0.000 1.113 216 T CA 0.837 62.950 62.100 0.021 0.000 1.082 216 T CB -0.239 68.637 68.868 0.014 0.000 0.939 216 T HN 1.712 nan 8.240 nan 0.000 0.506 217 A N -0.593 122.244 122.820 0.029 0.000 2.515 217 A HA 0.808 5.128 4.320 -0.000 0.000 0.299 217 A C 0.393 177.990 177.584 0.021 0.000 1.179 217 A CA -0.244 51.802 52.037 0.015 0.000 0.656 217 A CB 0.564 19.569 19.000 0.008 0.000 1.306 217 A HN 1.447 nan 8.150 nan 0.000 0.459 218 G N -0.799 107.990 108.800 -0.019 0.000 2.741 218 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.222 218 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.222 218 G C 0.410 175.200 174.900 -0.184 0.000 1.364 218 G CA 0.456 45.518 45.100 -0.063 0.000 0.866 218 G HN 0.925 nan 8.290 nan 0.000 0.555 219 E N -0.527 119.415 120.200 -0.430 0.000 2.130 219 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 219 E C 1.599 177.718 176.600 -0.801 0.000 0.998 219 E CA 2.136 58.035 56.400 -0.835 0.000 0.806 219 E CB -0.060 28.649 29.700 -1.652 0.000 0.738 219 E HN 0.620 nan 8.360 nan 0.000 0.459 220 W N 1.811 123.098 121.300 -0.022 0.000 3.015 220 W HA 0.227 4.887 4.660 -0.000 0.000 0.429 220 W C 0.602 177.109 176.519 -0.020 0.000 0.976 220 W CA -0.717 56.615 57.345 -0.023 0.000 2.086 220 W CB -0.509 28.932 29.460 -0.031 0.000 1.125 220 W HN 0.050 nan 8.180 nan 0.000 0.721 221 Q N 0.397 120.240 119.800 0.072 0.000 2.315 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.289 221 Q C 1.466 177.498 176.000 0.054 0.000 1.044 221 Q CA 2.039 57.874 55.803 0.053 0.000 0.920 221 Q CB 0.612 29.353 28.738 0.005 0.000 1.214 221 Q HN 0.471 nan 8.270 nan 0.000 0.392 222 G N 2.944 111.776 108.800 0.053 0.000 2.253 222 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 222 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 222 G C -0.255 174.680 174.900 0.059 0.000 0.998 222 G CA 0.431 45.558 45.100 0.044 0.000 0.621 222 G HN 0.530 nan 8.290 nan 0.000 0.524 223 K N 2.113 122.569 120.400 0.093 0.000 2.143 223 K HA 0.600 4.919 4.320 -0.000 0.000 0.272 223 K C 0.974 177.618 176.600 0.073 0.000 1.001 223 K CA 0.322 56.669 56.287 0.099 0.000 0.915 223 K CB 1.082 33.683 32.500 0.168 0.000 1.047 223 K HN 0.437 nan 8.250 nan 0.000 0.458 224 T N 0.054 114.639 114.554 0.051 0.000 2.900 224 T HA 0.061 4.411 4.350 -0.000 0.000 0.307 224 T C 1.344 176.057 174.700 0.022 0.000 1.065 224 T CA -0.417 61.706 62.100 0.038 0.000 1.105 224 T CB 0.365 69.261 68.868 0.046 0.000 0.979 224 T HN 0.330 nan 8.240 nan 0.000 0.544 225 L N 0.904 122.127 121.223 0.000 0.000 2.187 225 L HA 0.024 4.364 4.340 -0.000 0.000 0.213 225 L C 2.979 179.896 176.870 0.080 0.000 1.100 225 L CA 1.611 56.425 54.840 -0.043 0.000 0.765 225 L CB -0.875 41.065 42.059 -0.198 0.000 0.904 225 L HN 0.773 nan 8.230 nan 0.000 0.437 226 R N 0.030 120.631 120.500 0.167 0.000 2.073 226 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 226 R C 2.180 178.494 176.300 0.023 0.000 1.134 226 R CA 1.605 57.794 56.100 0.148 0.000 0.952 226 R CB -0.117 30.245 30.300 0.103 0.000 0.850 226 R HN 0.420 nan 8.270 nan 0.000 0.433 227 E N 0.098 120.304 120.200 0.010 0.000 2.110 227 E HA -0.282 4.067 4.350 -0.000 0.000 0.193 227 E C 2.058 178.611 176.600 -0.078 0.000 0.988 227 E CA 1.376 57.770 56.400 -0.009 0.000 0.804 227 E CB -0.064 29.652 29.700 0.028 0.000 0.745 227 E HN 0.464 nan 8.360 nan 0.000 0.458 228 Q N 0.813 120.520 119.800 -0.155 0.000 2.061 228 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 228 Q C 2.190 177.888 176.000 -0.504 0.000 0.984 228 Q CA 1.717 57.240 55.803 -0.466 0.000 0.846 228 Q CB -0.194 28.221 28.738 -0.538 0.000 0.902 228 Q HN 0.236 nan 8.270 nan 0.000 0.421 229 A N 0.698 123.311 122.820 -0.346 0.000 1.892 229 A HA -0.311 4.008 4.320 -0.000 0.000 0.218 229 A C 2.003 179.435 177.584 -0.252 0.000 1.188 229 A CA 1.998 53.801 52.037 -0.390 0.000 0.631 229 A CB -0.802 18.130 19.000 -0.113 0.000 0.822 229 A HN 0.627 nan 8.150 nan 0.000 0.447 230 Q N -0.864 118.863 119.800 -0.122 0.000 2.020 230 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 230 Q C 2.430 178.400 176.000 -0.049 0.000 0.982 230 Q CA 1.479 57.252 55.803 -0.049 0.000 0.838 230 Q CB -0.430 28.294 28.738 -0.024 0.000 0.899 230 Q HN 0.683 nan 8.270 nan 0.000 0.423 231 A N 1.186 123.965 122.820 -0.068 0.000 2.070 231 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 231 A C 1.882 179.459 177.584 -0.012 0.000 1.159 231 A CA 1.014 53.055 52.037 0.006 0.000 0.656 231 A CB -0.231 18.837 19.000 0.113 0.000 0.800 231 A HN 0.144 nan 8.150 nan 0.000 0.453 232 R N -1.391 119.005 120.500 -0.174 0.000 2.275 232 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 232 R C 1.316 177.609 176.300 -0.012 0.000 0.989 232 R CA 0.860 56.859 56.100 -0.168 0.000 1.016 232 R CB -0.447 29.567 30.300 -0.477 0.000 0.918 232 R HN 0.873 nan 8.270 nan 0.000 0.473 233 G N 0.047 108.865 108.800 0.030 0.000 2.148 233 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.203 233 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.203 233 G C -0.485 174.534 174.900 0.198 0.000 0.993 233 G CA -0.527 44.635 45.100 0.103 0.000 0.661 233 G HN 0.150 nan 8.290 nan 0.000 0.518 234 Y N 2.009 122.278 120.300 -0.051 0.000 2.402 234 Y HA 0.403 4.953 4.550 -0.000 0.000 0.333 234 Y C 1.255 177.118 175.900 -0.063 0.000 1.076 234 Y CA -0.911 57.154 58.100 -0.059 0.000 1.299 234 Y CB 0.763 39.179 38.460 -0.074 0.000 1.197 234 Y HN 0.502 nan 8.280 nan 0.000 0.517 235 Q N 2.983 122.802 119.800 0.031 0.000 2.337 235 Q HA 0.461 4.800 4.340 -0.000 0.000 0.255 235 Q C -1.442 174.527 176.000 -0.052 0.000 0.997 235 Q CA -0.713 55.082 55.803 -0.013 0.000 0.925 235 Q CB 0.692 29.411 28.738 -0.032 0.000 1.212 235 Q HN 0.431 nan 8.270 nan 0.000 0.436 236 L N 3.702 124.893 121.223 -0.055 0.000 2.312 236 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 236 L C -0.233 176.559 176.870 -0.129 0.000 1.070 236 L CA -0.431 54.339 54.840 -0.116 0.000 0.805 236 L CB 1.748 43.732 42.059 -0.124 0.000 1.174 236 L HN 0.644 nan 8.230 nan 0.000 0.434 237 V N -0.376 119.420 119.914 -0.198 0.000 2.735 237 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 237 V C 0.146 176.041 176.094 -0.333 0.000 1.061 237 V CA -0.122 62.075 62.300 -0.172 0.000 0.913 237 V CB 1.775 33.553 31.823 -0.075 0.000 1.005 237 V HN 0.748 nan 8.190 nan 0.000 0.428 238 S N 0.660 116.251 115.700 -0.182 0.000 2.666 238 S HA 0.393 4.863 4.470 -0.000 0.000 0.239 238 S C -0.045 174.642 174.600 0.145 0.000 1.031 238 S CA 0.256 58.343 58.200 -0.188 0.000 1.015 238 S CB -0.499 62.631 63.200 -0.116 0.000 0.981 238 S HN 1.139 nan 8.310 nan 0.000 0.547 239 D N -0.660 119.913 120.400 0.289 0.000 2.626 239 D HA 0.727 5.367 4.640 -0.000 0.000 0.278 239 D C 0.864 177.317 176.300 0.255 0.000 1.211 239 D CA -0.502 53.689 54.000 0.317 0.000 0.903 239 D CB 0.802 41.678 40.800 0.126 0.000 1.408 239 D HN -0.051 nan 8.370 nan 0.000 0.454 240 A N 0.304 123.151 122.820 0.044 0.000 1.933 240 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 240 A C 2.171 179.757 177.584 0.002 0.000 1.175 240 A CA 2.277 54.286 52.037 -0.047 0.000 0.628 240 A CB -1.380 17.556 19.000 -0.106 0.000 0.814 240 A HN 0.709 nan 8.150 nan 0.000 0.444 241 A N 0.526 123.356 122.820 0.017 0.000 1.851 241 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 241 A C 2.543 180.140 177.584 0.022 0.000 1.195 241 A CA 2.673 54.717 52.037 0.012 0.000 0.622 241 A CB -1.200 17.807 19.000 0.011 0.000 0.831 241 A HN 0.981 nan 8.150 nan 0.000 0.444 242 S N -0.091 115.633 115.700 0.041 0.000 2.382 242 S HA -0.172 4.297 4.470 -0.000 0.000 0.228 242 S C 1.842 176.469 174.600 0.045 0.000 1.027 242 S CA 1.464 59.685 58.200 0.035 0.000 0.991 242 S CB -0.760 62.459 63.200 0.031 0.000 0.823 242 S HN 0.524 nan 8.310 nan 0.000 0.469 243 L N 2.452 123.730 121.223 0.092 0.000 2.083 243 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 243 L C 1.948 178.833 176.870 0.025 0.000 1.083 243 L CA 1.763 56.661 54.840 0.096 0.000 0.752 243 L CB -0.939 41.215 42.059 0.158 0.000 0.899 243 L HN 0.332 nan 8.230 nan 0.000 0.433 244 N N -1.355 117.349 118.700 0.007 0.000 2.396 244 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 244 N C 1.454 176.958 175.510 -0.011 0.000 1.028 244 N CA 0.995 54.038 53.050 -0.012 0.000 0.893 244 N CB 0.093 38.569 38.487 -0.018 0.000 0.967 244 N HN 0.387 nan 8.380 nan 0.000 0.440 245 S N 0.297 115.995 115.700 -0.004 0.000 2.489 245 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 245 S C 0.770 175.363 174.600 -0.011 0.000 0.995 245 S CA 0.066 58.263 58.200 -0.006 0.000 0.934 245 S CB 0.318 63.517 63.200 -0.003 0.000 0.771 245 S HN 0.013 nan 8.310 nan 0.000 0.522 246 V N 3.394 123.300 119.914 -0.013 0.000 2.585 246 V HA 0.076 4.195 4.120 -0.000 0.000 0.296 246 V C 1.351 177.429 176.094 -0.027 0.000 1.035 246 V CA 0.725 63.012 62.300 -0.022 0.000 1.084 246 V CB 0.865 32.672 31.823 -0.027 0.000 0.953 246 V HN 0.535 nan 8.190 nan 0.000 0.483 247 T N 1.419 115.957 114.554 -0.026 0.000 2.987 247 T HA 0.251 4.600 4.350 -0.000 0.000 0.248 247 T C 0.373 175.054 174.700 -0.031 0.000 0.997 247 T CA -0.216 61.868 62.100 -0.026 0.000 1.013 247 T CB 0.428 69.286 68.868 -0.017 0.000 1.077 247 T HN 0.504 nan 8.240 nan 0.000 0.483 248 E N 0.815 120.996 120.200 -0.031 0.000 2.212 248 E HA 0.746 5.095 4.350 -0.000 0.000 0.268 248 E C -1.283 175.288 176.600 -0.048 0.000 0.902 248 E CA -0.458 55.922 56.400 -0.034 0.000 0.779 248 E CB 1.920 31.607 29.700 -0.022 0.000 1.172 248 E HN 0.435 nan 8.360 nan 0.000 0.409 249 A N 3.832 126.618 122.820 -0.056 0.000 2.679 249 A HA 0.551 4.871 4.320 -0.000 0.000 0.288 249 A C -1.149 176.398 177.584 -0.063 0.000 1.160 249 A CA -0.831 51.160 52.037 -0.075 0.000 0.763 249 A CB -0.181 18.761 19.000 -0.097 0.000 1.270 249 A HN 0.715 nan 8.150 nan 0.000 0.417 250 N N 0.044 118.712 118.700 -0.052 0.000 3.204 250 N HA 0.360 5.100 4.740 -0.000 0.000 0.285 250 N C 0.449 175.943 175.510 -0.028 0.000 1.536 250 N CA -0.766 52.265 53.050 -0.030 0.000 0.832 250 N CB 0.530 39.010 38.487 -0.012 0.000 1.645 250 N HN 0.017 nan 8.380 nan 0.000 0.586 251 Q N -0.593 119.205 119.800 -0.004 0.000 2.234 251 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 251 Q C 0.979 176.993 176.000 0.024 0.000 0.980 251 Q CA 1.600 57.410 55.803 0.012 0.000 0.869 251 Q CB -0.182 28.572 28.738 0.027 0.000 0.912 251 Q HN 0.607 nan 8.270 nan 0.000 0.436 252 Q N -0.108 119.703 119.800 0.019 0.000 2.212 252 Q HA 0.051 4.390 4.340 -0.000 0.000 0.199 252 Q C 0.350 176.366 176.000 0.027 0.000 0.950 252 Q CA 0.728 56.549 55.803 0.029 0.000 0.863 252 Q CB 0.412 29.164 28.738 0.024 0.000 0.944 252 Q HN 0.172 nan 8.270 nan 0.000 0.465 253 K N 1.285 121.686 120.400 0.002 0.000 2.954 253 K HA 0.266 4.586 4.320 -0.000 0.000 0.171 253 K C -2.595 173.968 176.600 -0.061 0.000 1.079 253 K CA -1.450 54.830 56.287 -0.011 0.000 0.908 253 K CB 1.788 34.281 32.500 -0.012 0.000 1.142 253 K HN 0.006 nan 8.250 nan 0.000 0.613 254 P HA 0.021 nan 4.420 nan 0.000 0.275 254 P C -0.751 176.363 177.300 -0.310 0.000 1.228 254 P CA -0.619 62.330 63.100 -0.252 0.000 0.786 254 P CB 1.024 32.477 31.700 -0.411 0.000 0.927 255 L N 4.079 125.137 121.223 -0.275 0.000 2.289 255 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 255 L C -0.887 175.821 176.870 -0.270 0.000 1.049 255 L CA -0.612 54.095 54.840 -0.222 0.000 0.804 255 L CB 0.810 42.784 42.059 -0.142 0.000 1.195 255 L HN 0.199 nan 8.230 nan 0.000 0.428 256 L N 5.179 126.265 121.223 -0.229 0.000 2.427 256 L HA 0.754 5.094 4.340 -0.000 0.000 0.264 256 L C -0.244 176.459 176.870 -0.279 0.000 0.989 256 L CA -0.000 54.712 54.840 -0.213 0.000 0.865 256 L CB 1.292 43.290 42.059 -0.101 0.000 1.209 256 L HN 0.673 nan 8.230 nan 0.000 0.430 257 G N 5.646 114.252 108.800 -0.323 0.000 2.335 257 G HA2 0.598 4.558 3.960 -0.000 0.000 0.316 257 G HA3 0.598 4.558 3.960 -0.000 0.000 0.316 257 G C -1.153 173.264 174.900 -0.805 0.000 1.129 257 G CA -0.448 44.260 45.100 -0.652 0.000 0.899 257 G HN 0.518 nan 8.290 nan 0.000 0.448 258 L N 2.665 123.336 121.223 -0.921 0.000 2.353 258 L HA 0.358 4.698 4.340 -0.000 0.000 0.270 258 L C -0.392 176.114 176.870 -0.606 0.000 1.003 258 L CA -0.634 53.840 54.840 -0.609 0.000 0.862 258 L CB 1.311 43.071 42.059 -0.499 0.000 1.221 258 L HN 0.559 nan 8.230 nan 0.000 0.430 259 F N 1.640 121.552 119.950 -0.063 0.000 2.664 259 F HA 0.566 5.092 4.527 -0.000 0.000 0.303 259 F C 0.969 176.753 175.800 -0.026 0.000 1.092 259 F CA -0.344 57.629 58.000 -0.045 0.000 1.305 259 F CB 0.538 39.513 39.000 -0.042 0.000 1.054 259 F HN 0.460 nan 8.300 nan 0.000 0.565 260 A N -0.574 122.303 122.820 0.095 0.000 2.599 260 A HA 0.366 4.686 4.320 -0.000 0.000 0.294 260 A C 0.080 177.697 177.584 0.055 0.000 1.055 260 A CA -0.669 51.414 52.037 0.076 0.000 0.683 260 A CB 0.522 19.575 19.000 0.087 0.000 1.278 260 A HN -0.046 nan 8.150 nan 0.000 0.412 261 D N 0.541 120.974 120.400 0.054 0.000 2.117 261 D HA 0.026 4.665 4.640 -0.000 0.000 0.197 261 D C 1.310 177.662 176.300 0.087 0.000 0.987 261 D CA 2.471 56.509 54.000 0.063 0.000 0.829 261 D CB 0.215 41.047 40.800 0.055 0.000 0.961 261 D HN 0.730 nan 8.370 nan 0.000 0.460 262 G N -0.304 108.546 108.800 0.084 0.000 3.356 262 G HA2 0.155 4.115 3.960 -0.000 0.000 0.178 262 G HA3 0.155 4.115 3.960 -0.000 0.000 0.178 262 G C -0.035 174.921 174.900 0.093 0.000 1.175 262 G CA -0.433 44.728 45.100 0.101 0.000 0.840 262 G HN -0.026 nan 8.290 nan 0.000 0.658 263 N N 0.775 119.527 118.700 0.086 0.000 2.508 263 N HA 0.189 4.929 4.740 -0.000 0.000 0.264 263 N C 0.184 175.722 175.510 0.046 0.000 1.216 263 N CA 0.201 53.290 53.050 0.065 0.000 0.943 263 N CB 0.891 39.415 38.487 0.062 0.000 1.113 263 N HN 0.280 nan 8.380 nan 0.000 0.447 264 M N 2.129 121.752 119.600 0.038 0.000 2.243 264 M HA 0.148 4.628 4.480 -0.000 0.000 0.341 264 M C -1.672 174.622 176.300 -0.009 0.000 1.130 264 M CA -1.197 54.119 55.300 0.026 0.000 1.162 264 M CB 0.029 32.643 32.600 0.023 0.000 1.497 264 M HN 0.280 nan 8.290 nan 0.000 0.456 265 P HA 0.002 nan 4.420 nan 0.000 0.264 265 P C -0.748 176.525 177.300 -0.044 0.000 1.179 265 P CA -0.060 63.027 63.100 -0.022 0.000 0.763 265 P CB 0.180 31.875 31.700 -0.008 0.000 0.806 266 V N 4.196 124.078 119.914 -0.053 0.000 2.811 266 V HA 0.072 4.192 4.120 -0.000 0.000 0.302 266 V C 2.337 178.414 176.094 -0.029 0.000 1.063 266 V CA -0.038 62.221 62.300 -0.068 0.000 1.088 266 V CB 0.543 32.320 31.823 -0.076 0.000 0.982 266 V HN 0.652 nan 8.190 nan 0.000 0.485 267 R N 1.939 122.401 120.500 -0.064 0.000 2.073 267 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 267 R C -0.237 176.211 176.300 0.246 0.000 1.120 267 R CA 1.071 57.156 56.100 -0.025 0.000 0.967 267 R CB 0.204 30.346 30.300 -0.263 0.000 0.862 267 R HN 0.627 nan 8.270 nan 0.000 0.436 268 W N 0.334 121.611 121.300 -0.039 0.000 2.736 268 W HA 0.427 5.086 4.660 -0.000 0.000 0.335 268 W C -0.477 176.015 176.519 -0.044 0.000 1.059 268 W CA -1.104 56.221 57.345 -0.034 0.000 1.226 268 W CB 0.951 30.390 29.460 -0.036 0.000 1.416 268 W HN -0.113 nan 8.180 nan 0.000 0.505 269 L N 1.693 123.021 121.223 0.175 0.000 2.344 269 L HA 0.909 5.249 4.340 -0.000 0.000 0.272 269 L C 0.462 177.359 176.870 0.044 0.000 1.035 269 L CA -0.179 54.706 54.840 0.076 0.000 0.807 269 L CB 1.262 43.345 42.059 0.039 0.000 1.237 269 L HN 0.591 nan 8.230 nan 0.000 0.442 270 G N 2.417 111.232 108.800 0.025 0.000 2.387 270 G HA2 0.460 4.420 3.960 -0.000 0.000 0.294 270 G HA3 0.460 4.420 3.960 -0.000 0.000 0.294 270 G C -3.148 171.758 174.900 0.010 0.000 1.509 270 G CA -0.515 44.592 45.100 0.010 0.000 0.806 270 G HN 0.353 nan 8.290 nan 0.000 0.546 271 P HA 0.311 nan 4.420 nan 0.000 0.276 271 P C -0.392 176.914 177.300 0.009 0.000 1.252 271 P CA -0.376 62.731 63.100 0.011 0.000 0.802 271 P CB 1.478 33.188 31.700 0.016 0.000 1.035 272 K N 0.722 121.124 120.400 0.003 0.000 2.258 272 K HA 0.400 4.719 4.320 -0.000 0.000 0.264 272 K C 0.205 176.809 176.600 0.007 0.000 1.007 272 K CA -0.519 55.760 56.287 -0.015 0.000 0.941 272 K CB 0.265 32.754 32.500 -0.018 0.000 0.966 272 K HN 0.553 nan 8.250 nan 0.000 0.480 273 A N 1.727 124.543 122.820 -0.007 0.000 2.406 273 A HA 0.258 4.577 4.320 -0.000 0.000 0.243 273 A C 0.079 177.708 177.584 0.074 0.000 1.082 273 A CA 0.210 52.290 52.037 0.071 0.000 0.786 273 A CB 0.666 19.750 19.000 0.139 0.000 1.029 273 A HN 0.745 nan 8.150 nan 0.000 0.495 274 T N -1.049 113.574 114.554 0.116 0.000 2.843 274 T HA 0.427 4.777 4.350 -0.000 0.000 0.302 274 T C -1.294 173.521 174.700 0.191 0.000 1.232 274 T CA -0.443 61.732 62.100 0.124 0.000 1.009 274 T CB 0.704 69.628 68.868 0.093 0.000 1.254 274 T HN 0.733 nan 8.240 nan 0.000 0.504 275 Y N 3.518 123.833 120.300 0.026 0.000 2.729 275 Y HA 0.204 4.754 4.550 -0.000 0.000 0.331 275 Y C 1.035 176.968 175.900 0.054 0.000 1.208 275 Y CA 0.666 58.754 58.100 -0.021 0.000 1.521 275 Y CB -0.720 37.673 38.460 -0.110 0.000 1.233 275 Y HN 0.935 nan 8.280 nan 0.000 0.539 276 H N 2.019 121.063 119.070 -0.043 0.000 2.820 276 H HA -0.182 4.374 4.556 -0.000 0.000 0.295 276 H C 1.502 176.794 175.328 -0.060 0.000 1.187 276 H CA 0.618 56.567 56.048 -0.165 0.000 1.144 276 H CB -1.468 28.041 29.762 -0.420 0.000 1.354 276 H HN 0.841 nan 8.280 nan 0.000 0.395 277 G N 0.754 109.633 108.800 0.133 0.000 2.432 277 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 277 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 277 G C 1.629 176.569 174.900 0.066 0.000 1.135 277 G CA 0.701 45.856 45.100 0.092 0.000 0.767 277 G HN 0.651 nan 8.290 nan 0.000 0.550 278 N N 0.526 119.266 118.700 0.067 0.000 2.515 278 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 278 N C 1.717 177.231 175.510 0.007 0.000 1.109 278 N CA 0.547 53.622 53.050 0.041 0.000 0.903 278 N CB 0.016 38.530 38.487 0.045 0.000 0.969 278 N HN 0.450 nan 8.380 nan 0.000 0.450 279 I N 0.290 120.854 120.570 -0.010 0.000 3.132 279 I HA -0.002 4.167 4.170 -0.000 0.000 0.255 279 I C 1.028 177.127 176.117 -0.031 0.000 1.118 279 I CA 0.329 61.598 61.300 -0.051 0.000 1.463 279 I CB 0.029 37.943 38.000 -0.144 0.000 1.356 279 I HN -0.173 nan 8.210 nan 0.000 0.463 280 D N 1.421 121.812 120.400 -0.016 0.000 2.277 280 D HA 0.033 4.672 4.640 -0.000 0.000 0.208 280 D C 0.583 176.887 176.300 0.006 0.000 0.962 280 D CA 1.005 55.002 54.000 -0.006 0.000 0.865 280 D CB 0.169 40.970 40.800 0.001 0.000 0.939 280 D HN 0.258 nan 8.370 nan 0.000 0.510 281 K N 0.410 120.820 120.400 0.015 0.000 2.221 281 K HA 0.477 4.797 4.320 -0.000 0.000 0.243 281 K C -2.520 174.091 176.600 0.019 0.000 0.968 281 K CA -1.786 54.512 56.287 0.019 0.000 0.846 281 K CB 1.714 34.232 32.500 0.030 0.000 1.141 281 K HN -0.202 nan 8.250 nan 0.000 0.434 282 P HA 0.094 nan 4.420 nan 0.000 0.274 282 P C -1.150 176.165 177.300 0.025 0.000 1.237 282 P CA -0.428 62.682 63.100 0.017 0.000 0.793 282 P CB 0.669 32.377 31.700 0.013 0.000 0.977 283 A N 1.575 124.412 122.820 0.027 0.000 2.483 283 A HA 0.305 4.625 4.320 -0.000 0.000 0.238 283 A C -0.071 177.538 177.584 0.042 0.000 1.070 283 A CA -0.039 52.022 52.037 0.040 0.000 0.770 283 A CB -0.170 18.855 19.000 0.041 0.000 1.008 283 A HN 0.370 nan 8.150 nan 0.000 0.497 284 V N 1.750 121.698 119.914 0.058 0.000 2.547 284 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 284 V C 0.280 176.423 176.094 0.082 0.000 1.040 284 V CA -0.283 62.048 62.300 0.050 0.000 0.913 284 V CB 1.837 33.682 31.823 0.037 0.000 0.992 284 V HN 0.933 nan 8.190 nan 0.000 0.449 285 T N 3.253 117.839 114.554 0.053 0.000 2.786 285 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 285 T C -0.120 174.577 174.700 -0.005 0.000 0.992 285 T CA -0.317 61.827 62.100 0.073 0.000 0.954 285 T CB 0.729 69.607 68.868 0.016 0.000 0.934 285 T HN 0.750 nan 8.240 nan 0.000 0.440 286 c N 2.853 121.432 118.600 -0.035 0.000 2.689 286 c HA 0.527 5.097 4.570 -0.000 0.000 0.409 286 c C 1.260 175.174 174.090 -0.293 0.000 1.293 286 c CA -0.388 55.827 56.329 -0.190 0.000 2.136 286 c CB -0.198 42.124 42.510 -0.313 0.000 2.719 286 c HN 0.801 nan 8.230 nan 0.000 0.644 287 T N 3.186 117.602 114.554 -0.231 0.000 2.861 287 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 287 T C -2.624 171.975 174.700 -0.168 0.000 1.003 287 T CA -0.615 61.362 62.100 -0.205 0.000 0.977 287 T CB 1.596 70.409 68.868 -0.091 0.000 0.996 287 T HN 0.395 nan 8.240 nan 0.000 0.448 288 P HA 0.096 nan 4.420 nan 0.000 0.266 288 P C -0.470 176.877 177.300 0.079 0.000 1.195 288 P CA -0.353 62.779 63.100 0.053 0.000 0.768 288 P CB 0.373 32.101 31.700 0.047 0.000 0.838 289 N N 4.333 123.113 118.700 0.134 0.000 2.431 289 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 289 N C -1.658 173.882 175.510 0.050 0.000 1.184 289 N CA -1.878 51.218 53.050 0.076 0.000 0.943 289 N CB 0.058 38.589 38.487 0.073 0.000 1.080 289 N HN 0.184 nan 8.380 nan 0.000 0.477 290 P HA -0.100 nan 4.420 nan 0.000 0.218 290 P C 0.373 177.684 177.300 0.018 0.000 1.148 290 P CA 1.310 64.422 63.100 0.021 0.000 0.822 290 P CB 0.255 31.963 31.700 0.013 0.000 0.784 291 Q N -0.685 119.126 119.800 0.019 0.000 2.415 291 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 291 Q C 1.899 177.906 176.000 0.012 0.000 0.946 291 Q CA 0.043 55.854 55.803 0.014 0.000 0.951 291 Q CB -0.221 28.525 28.738 0.013 0.000 1.026 291 Q HN 0.423 nan 8.270 nan 0.000 0.510 292 R N 0.338 120.847 120.500 0.015 0.000 2.193 292 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 292 R C 0.289 176.585 176.300 -0.007 0.000 1.110 292 R CA 0.456 56.560 56.100 0.006 0.000 0.988 292 R CB -0.277 30.034 30.300 0.019 0.000 0.871 292 R HN 0.030 nan 8.270 nan 0.000 0.458 293 N N 0.078 118.777 118.700 -0.001 0.000 5.327 293 N HA -0.200 4.540 4.740 -0.000 0.000 0.365 293 N C -0.633 174.866 175.510 -0.018 0.000 1.191 293 N CA 1.351 54.398 53.050 -0.007 0.000 2.668 293 N CB -0.442 38.042 38.487 -0.005 0.000 0.533 293 N HN 0.379 nan 8.380 nan 0.000 0.758 294 D N -0.739 119.652 120.400 -0.016 0.000 2.392 294 D HA 0.143 4.783 4.640 -0.000 0.000 0.206 294 D C 1.546 177.828 176.300 -0.031 0.000 1.046 294 D CA 1.120 55.106 54.000 -0.023 0.000 0.865 294 D CB 0.184 40.976 40.800 -0.014 0.000 0.969 294 D HN 0.477 nan 8.370 nan 0.000 0.509 295 S N -0.974 114.713 115.700 -0.021 0.000 2.501 295 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 295 S C 0.724 175.305 174.600 -0.032 0.000 0.997 295 S CA -0.267 57.925 58.200 -0.013 0.000 0.919 295 S CB 0.173 63.377 63.200 0.008 0.000 0.778 295 S HN -0.060 nan 8.310 nan 0.000 0.523 296 V N 5.169 125.048 119.914 -0.058 0.000 2.383 296 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 296 V C -2.199 173.772 176.094 -0.205 0.000 1.036 296 V CA -2.189 60.041 62.300 -0.116 0.000 0.889 296 V CB 1.064 32.846 31.823 -0.068 0.000 0.985 296 V HN 0.286 nan 8.190 nan 0.000 0.459 297 P HA 0.192 nan 4.420 nan 0.000 0.275 297 P C 0.008 177.132 177.300 -0.294 0.000 1.227 297 P CA -0.030 62.852 63.100 -0.364 0.000 0.781 297 P CB 0.885 32.244 31.700 -0.569 0.000 0.906 298 T N 0.044 114.478 114.554 -0.199 0.000 2.816 298 T HA 0.105 4.455 4.350 -0.000 0.000 0.282 298 T C 1.316 175.918 174.700 -0.163 0.000 0.993 298 T CA -0.723 61.283 62.100 -0.157 0.000 0.994 298 T CB 0.327 69.124 68.868 -0.117 0.000 1.025 298 T HN 0.169 nan 8.240 nan 0.000 0.529 299 L N 1.221 122.361 121.223 -0.138 0.000 2.079 299 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 299 L C 2.722 179.518 176.870 -0.123 0.000 1.081 299 L CA 2.328 57.092 54.840 -0.126 0.000 0.752 299 L CB -1.515 40.472 42.059 -0.120 0.000 0.896 299 L HN 0.931 nan 8.230 nan 0.000 0.433 300 A N -1.421 121.328 122.820 -0.119 0.000 1.930 300 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 300 A C 2.172 179.691 177.584 -0.108 0.000 1.175 300 A CA 1.627 53.601 52.037 -0.106 0.000 0.627 300 A CB -0.456 18.489 19.000 -0.092 0.000 0.815 300 A HN 0.647 nan 8.150 nan 0.000 0.443 301 Q N -0.941 118.787 119.800 -0.120 0.000 2.079 301 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 301 Q C 2.209 178.127 176.000 -0.137 0.000 0.974 301 Q CA 1.551 57.279 55.803 -0.125 0.000 0.840 301 Q CB -0.268 28.386 28.738 -0.141 0.000 0.898 301 Q HN 0.695 nan 8.270 nan 0.000 0.430 302 M N -0.081 119.426 119.600 -0.155 0.000 2.117 302 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 302 M C 2.190 178.417 176.300 -0.122 0.000 1.065 302 M CA 1.421 56.639 55.300 -0.135 0.000 1.114 302 M CB -0.427 32.099 32.600 -0.123 0.000 1.361 302 M HN 0.193 nan 8.290 nan 0.000 0.408 303 T N 0.032 114.511 114.554 -0.124 0.000 2.684 303 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 303 T C 1.546 176.150 174.700 -0.159 0.000 1.036 303 T CA 1.556 63.575 62.100 -0.134 0.000 1.148 303 T CB -0.437 68.361 68.868 -0.118 0.000 0.863 303 T HN 0.388 nan 8.240 nan 0.000 0.436 304 D N 0.456 120.775 120.400 -0.135 0.000 2.117 304 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 304 D C 2.252 178.458 176.300 -0.156 0.000 0.987 304 D CA 1.102 55.022 54.000 -0.134 0.000 0.829 304 D CB -0.016 40.728 40.800 -0.093 0.000 0.961 304 D HN 0.095 nan 8.370 nan 0.000 0.460 305 K N 0.834 121.150 120.400 -0.139 0.000 2.057 305 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 305 K C 1.884 178.375 176.600 -0.182 0.000 1.050 305 K CA 1.304 57.511 56.287 -0.133 0.000 0.935 305 K CB -0.726 31.717 32.500 -0.096 0.000 0.715 305 K HN 0.054 nan 8.250 nan 0.000 0.439 306 A N 0.702 123.401 122.820 -0.202 0.000 1.883 306 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 306 A C 2.265 179.585 177.584 -0.441 0.000 1.186 306 A CA 1.797 53.674 52.037 -0.267 0.000 0.624 306 A CB -0.735 18.126 19.000 -0.233 0.000 0.822 306 A HN 0.312 nan 8.150 nan 0.000 0.444 307 I N -0.660 119.621 120.570 -0.481 0.000 2.226 307 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 307 I C 2.611 178.371 176.117 -0.595 0.000 1.100 307 I CA 1.857 62.721 61.300 -0.727 0.000 1.374 307 I CB -0.404 37.202 38.000 -0.657 0.000 1.057 307 I HN 0.582 nan 8.210 nan 0.000 0.413 308 E N 1.571 121.560 120.200 -0.351 0.000 2.023 308 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 308 E C 2.388 178.871 176.600 -0.195 0.000 1.003 308 E CA 1.472 57.747 56.400 -0.208 0.000 0.809 308 E CB -0.095 29.526 29.700 -0.132 0.000 0.755 308 E HN 0.428 nan 8.360 nan 0.000 0.449 309 L N 0.327 121.428 121.223 -0.204 0.000 2.046 309 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 309 L C 2.594 179.345 176.870 -0.199 0.000 1.077 309 L CA 0.464 55.205 54.840 -0.165 0.000 0.747 309 L CB -0.319 41.652 42.059 -0.147 0.000 0.896 309 L HN 0.234 nan 8.230 nan 0.000 0.432 310 L N -0.208 120.801 121.223 -0.357 0.000 2.217 310 L HA -0.112 4.227 4.340 -0.000 0.000 0.211 310 L C 2.686 179.392 176.870 -0.273 0.000 1.107 310 L CA 1.601 56.188 54.840 -0.422 0.000 0.783 310 L CB -0.789 40.738 42.059 -0.886 0.000 0.919 310 L HN 0.306 nan 8.230 nan 0.000 0.442 311 S N -2.000 113.546 115.700 -0.256 0.000 2.603 311 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 311 S C 1.702 176.362 174.600 0.099 0.000 0.972 311 S CA 0.185 58.425 58.200 0.067 0.000 0.935 311 S CB -0.253 63.015 63.200 0.112 0.000 0.769 311 S HN 0.272 nan 8.310 nan 0.000 0.536 312 K N 1.979 122.396 120.400 0.027 0.000 2.296 312 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 312 K C 0.554 177.189 176.600 0.058 0.000 1.048 312 K CA 0.083 56.392 56.287 0.037 0.000 0.966 312 K CB -0.595 31.908 32.500 0.005 0.000 0.754 312 K HN 0.417 nan 8.250 nan 0.000 0.466 313 N N 2.608 121.355 118.700 0.078 0.000 2.420 313 N HA -0.051 4.689 4.740 -0.000 0.000 0.262 313 N C 0.666 176.241 175.510 0.109 0.000 1.144 313 N CA 0.276 53.381 53.050 0.091 0.000 0.952 313 N CB 0.872 39.425 38.487 0.109 0.000 1.081 313 N HN 0.040 nan 8.380 nan 0.000 0.480 314 E N 3.077 123.324 120.200 0.078 0.000 2.118 314 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 314 E C 1.024 177.666 176.600 0.070 0.000 0.992 314 E CA 1.101 57.543 56.400 0.070 0.000 0.804 314 E CB 0.235 29.965 29.700 0.050 0.000 0.741 314 E HN 0.559 nan 8.360 nan 0.000 0.458 315 K N 0.037 120.479 120.400 0.070 0.000 2.097 315 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 315 K C 1.273 177.912 176.600 0.064 0.000 1.050 315 K CA 1.020 57.342 56.287 0.059 0.000 0.938 315 K CB -0.006 32.527 32.500 0.055 0.000 0.718 315 K HN 0.235 nan 8.250 nan 0.000 0.442 316 G N 0.274 109.138 108.800 0.107 0.000 2.343 316 G HA2 0.121 4.080 3.960 -0.000 0.000 0.465 316 G HA3 0.121 4.080 3.960 -0.000 0.000 0.465 316 G C -1.320 173.694 174.900 0.190 0.000 1.282 316 G CA -0.527 44.630 45.100 0.095 0.000 0.996 316 G HN 0.151 nan 8.290 nan 0.000 0.521 317 F N -2.025 117.973 119.950 0.079 0.000 2.662 317 F HA 0.877 5.404 4.527 -0.000 0.000 0.312 317 F C -1.420 174.460 175.800 0.132 0.000 1.113 317 F CA -2.133 55.916 58.000 0.082 0.000 0.951 317 F CB 1.660 40.674 39.000 0.022 0.000 1.344 317 F HN 0.909 nan 8.300 nan 0.000 0.462 318 F N 3.783 123.891 119.950 0.263 0.000 2.493 318 F HA 0.815 5.342 4.527 -0.000 0.000 0.329 318 F C -2.055 173.908 175.800 0.272 0.000 1.126 318 F CA -1.306 56.793 58.000 0.164 0.000 0.937 318 F CB 1.785 40.835 39.000 0.084 0.000 1.146 318 F HN 0.726 nan 8.300 nan 0.000 0.442 319 L N 6.104 126.987 121.223 -0.567 0.000 2.438 319 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 319 L C -1.571 174.906 176.870 -0.656 0.000 0.972 319 L CA -0.258 54.333 54.840 -0.415 0.000 0.831 319 L CB 2.000 44.021 42.059 -0.063 0.000 1.273 319 L HN 0.758 nan 8.230 nan 0.000 0.405 320 Q N 3.908 123.431 119.800 -0.463 0.000 2.331 320 Q HA 0.738 5.078 4.340 -0.000 0.000 0.267 320 Q C -1.963 173.969 176.000 -0.113 0.000 1.006 320 Q CA -0.724 54.924 55.803 -0.259 0.000 0.818 320 Q CB 2.028 30.754 28.738 -0.020 0.000 1.276 320 Q HN 0.635 nan 8.270 nan 0.000 0.450 321 V N 3.783 123.636 119.914 -0.102 0.000 2.540 321 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 321 V C -0.689 175.375 176.094 -0.051 0.000 1.035 321 V CA -0.677 61.580 62.300 -0.073 0.000 0.873 321 V CB 1.733 33.498 31.823 -0.097 0.000 0.992 321 V HN 0.820 nan 8.190 nan 0.000 0.428 322 E N 2.865 123.057 120.200 -0.014 0.000 2.199 322 E HA 0.544 4.894 4.350 -0.000 0.000 0.265 322 E C -0.044 176.547 176.600 -0.015 0.000 0.882 322 E CA -0.631 55.773 56.400 0.006 0.000 0.759 322 E CB 1.931 31.684 29.700 0.089 0.000 1.148 322 E HN 0.849 nan 8.360 nan 0.000 0.412 323 G N 3.178 111.949 108.800 -0.048 0.000 2.807 323 G HA2 0.362 4.322 3.960 -0.000 0.000 0.316 323 G HA3 0.362 4.322 3.960 -0.000 0.000 0.316 323 G C 0.650 175.531 174.900 -0.032 0.000 0.900 323 G CA 0.307 45.365 45.100 -0.070 0.000 1.499 323 G HN 0.576 nan 8.290 nan 0.000 0.484 324 A N 2.377 125.196 122.820 -0.001 0.000 1.841 324 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 324 A C 2.520 180.112 177.584 0.014 0.000 1.195 324 A CA 1.814 53.868 52.037 0.030 0.000 0.611 324 A CB -0.452 18.563 19.000 0.024 0.000 0.835 324 A HN 0.509 nan 8.150 nan 0.000 0.443 325 S N 0.138 115.826 115.700 -0.021 0.000 2.571 325 S HA -0.055 4.415 4.470 -0.000 0.000 0.245 325 S C 1.494 176.082 174.600 -0.020 0.000 0.976 325 S CA 0.881 59.068 58.200 -0.022 0.000 0.954 325 S CB -0.648 62.489 63.200 -0.105 0.000 0.756 325 S HN 0.507 nan 8.310 nan 0.000 0.535 326 I N 1.438 121.988 120.570 -0.035 0.000 2.179 326 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 326 I C 2.440 178.534 176.117 -0.038 0.000 1.088 326 I CA 1.610 62.876 61.300 -0.056 0.000 1.357 326 I CB -0.392 37.566 38.000 -0.070 0.000 1.051 326 I HN 0.263 nan 8.210 nan 0.000 0.409 327 D N 0.045 120.473 120.400 0.047 0.000 2.097 327 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 327 D C 2.142 178.568 176.300 0.210 0.000 0.989 327 D CA 1.624 55.701 54.000 0.128 0.000 0.827 327 D CB -0.085 40.893 40.800 0.297 0.000 0.966 327 D HN 0.410 nan 8.370 nan 0.000 0.456 328 H N -0.837 118.324 119.070 0.152 0.000 2.290 328 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 328 H C 1.806 177.187 175.328 0.089 0.000 1.087 328 H CA 1.360 57.518 56.048 0.184 0.000 1.291 328 H CB 0.210 30.017 29.762 0.074 0.000 1.369 328 H HN 0.093 nan 8.280 nan 0.000 0.492 329 Q N 0.249 120.160 119.800 0.185 0.000 2.364 329 Q HA -0.126 4.214 4.340 -0.000 0.000 0.207 329 Q C 1.687 177.666 176.000 -0.035 0.000 0.970 329 Q CA 0.819 56.647 55.803 0.041 0.000 0.888 329 Q CB -0.084 28.620 28.738 -0.057 0.000 0.951 329 Q HN 0.653 nan 8.270 nan 0.000 0.469 330 D N -0.390 119.932 120.400 -0.131 0.000 2.137 330 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 330 D C 1.612 177.768 176.300 -0.240 0.000 0.970 330 D CA 0.656 54.466 54.000 -0.317 0.000 0.837 330 D CB 0.322 40.545 40.800 -0.962 0.000 0.981 330 D HN 0.312 nan 8.370 nan 0.000 0.475 331 H N 0.356 119.409 119.070 -0.029 0.000 2.321 331 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 331 H C 1.789 177.110 175.328 -0.012 0.000 1.087 331 H CA 1.341 57.454 56.048 0.108 0.000 1.319 331 H CB -0.171 29.672 29.762 0.135 0.000 1.379 331 H HN 0.123 nan 8.280 nan 0.000 0.501 332 A N 0.601 123.492 122.820 0.118 0.000 2.239 332 A HA 0.275 4.595 4.320 -0.000 0.000 0.209 332 A C 1.637 179.122 177.584 -0.165 0.000 1.171 332 A CA 0.959 53.010 52.037 0.023 0.000 0.768 332 A CB -0.499 18.571 19.000 0.118 0.000 0.790 332 A HN 0.486 nan 8.150 nan 0.000 0.478 333 A N -0.471 122.100 122.820 -0.415 0.000 2.822 333 A HA -0.199 4.120 4.320 -0.000 0.000 0.287 333 A C 0.329 177.578 177.584 -0.558 0.000 1.479 333 A CA 0.897 52.328 52.037 -1.011 0.000 0.779 333 A CB -2.415 16.132 19.000 -0.757 0.000 1.022 333 A HN 0.660 nan 8.150 nan 0.000 0.532 334 N N -0.429 118.105 118.700 -0.276 0.000 2.699 334 N HA 0.377 5.117 4.740 -0.000 0.000 0.232 334 N C -1.698 173.809 175.510 -0.006 0.000 1.027 334 N CA -1.705 51.289 53.050 -0.093 0.000 0.920 334 N CB 1.030 39.485 38.487 -0.054 0.000 1.148 334 N HN 0.083 nan 8.380 nan 0.000 0.509 335 P HA -0.132 nan 4.420 nan 0.000 0.215 335 P C 1.308 178.622 177.300 0.023 0.000 1.163 335 P CA 1.230 64.399 63.100 0.116 0.000 0.894 335 P CB 0.344 32.112 31.700 0.113 0.000 0.791 336 c N -1.173 117.430 118.600 0.005 0.000 2.413 336 c HA -0.067 4.503 4.570 -0.000 0.000 0.276 336 c C 2.956 177.106 174.090 0.100 0.000 1.248 336 c CA 1.567 57.924 56.329 0.047 0.000 1.742 336 c CB -2.063 40.477 42.510 0.050 0.000 2.017 336 c HN 0.330 nan 8.230 nan 0.000 0.481 337 G N -0.839 107.982 108.800 0.036 0.000 2.418 337 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 337 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 337 G C 1.558 176.418 174.900 -0.066 0.000 1.158 337 G CA 0.914 46.005 45.100 -0.014 0.000 0.771 337 G HN 0.673 nan 8.290 nan 0.000 0.545 338 Q N -0.099 119.675 119.800 -0.043 0.000 2.030 338 Q HA -0.103 4.236 4.340 -0.000 0.000 0.204 338 Q C 2.587 178.534 176.000 -0.087 0.000 0.986 338 Q CA 1.451 57.221 55.803 -0.054 0.000 0.843 338 Q CB -0.222 28.518 28.738 0.004 0.000 0.904 338 Q HN 0.563 nan 8.270 nan 0.000 0.420 339 I N 0.060 120.591 120.570 -0.065 0.000 2.252 339 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 339 I C 2.376 178.299 176.117 -0.324 0.000 1.102 339 I CA 0.953 62.202 61.300 -0.084 0.000 1.385 339 I CB -0.652 37.355 38.000 0.011 0.000 1.064 339 I HN 0.365 nan 8.210 nan 0.000 0.414 340 G N 0.654 109.171 108.800 -0.472 0.000 2.442 340 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 340 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 340 G C 1.500 175.991 174.900 -0.682 0.000 1.141 340 G CA 0.572 45.009 45.100 -1.104 0.000 0.763 340 G HN 0.290 nan 8.290 nan 0.000 0.554 341 E N 0.400 120.369 120.200 -0.386 0.000 2.274 341 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 341 E C 2.596 179.031 176.600 -0.275 0.000 0.996 341 E CA 0.944 57.175 56.400 -0.282 0.000 0.840 341 E CB -0.467 29.120 29.700 -0.187 0.000 0.772 341 E HN 0.367 nan 8.360 nan 0.000 0.491 342 T N 0.513 114.897 114.554 -0.284 0.000 2.978 342 T HA -0.009 4.340 4.350 -0.000 0.000 0.262 342 T C 2.102 176.557 174.700 -0.408 0.000 1.063 342 T CA 0.501 62.423 62.100 -0.297 0.000 1.140 342 T CB 0.047 68.788 68.868 -0.211 0.000 0.886 342 T HN -0.032 nan 8.240 nan 0.000 0.470 343 V N 1.855 121.543 119.914 -0.377 0.000 2.453 343 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 343 V C 2.374 178.284 176.094 -0.307 0.000 1.048 343 V CA 1.710 63.819 62.300 -0.319 0.000 1.049 343 V CB -0.475 31.146 31.823 -0.336 0.000 0.672 343 V HN 0.434 nan 8.190 nan 0.000 0.457 344 D N -0.052 120.147 120.400 -0.335 0.000 2.097 344 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 344 D C 1.952 178.117 176.300 -0.226 0.000 0.989 344 D CA 1.222 55.068 54.000 -0.257 0.000 0.827 344 D CB -0.123 40.524 40.800 -0.255 0.000 0.966 344 D HN 0.274 nan 8.370 nan 0.000 0.456 345 L N 0.606 121.678 121.223 -0.252 0.000 2.083 345 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 345 L C 1.701 178.414 176.870 -0.261 0.000 1.083 345 L CA 2.000 56.699 54.840 -0.234 0.000 0.752 345 L CB -0.995 40.920 42.059 -0.239 0.000 0.899 345 L HN 0.047 nan 8.230 nan 0.000 0.433 346 D N -0.575 119.614 120.400 -0.352 0.000 2.116 346 D HA -0.264 4.376 4.640 -0.000 0.000 0.193 346 D C 1.964 178.137 176.300 -0.211 0.000 0.998 346 D CA 1.865 55.646 54.000 -0.365 0.000 0.836 346 D CB -0.040 40.455 40.800 -0.509 0.000 0.951 346 D HN 0.570 nan 8.370 nan 0.000 0.449 347 E N -0.236 119.863 120.200 -0.169 0.000 2.085 347 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 347 E C 2.184 178.719 176.600 -0.110 0.000 0.994 347 E CA 1.078 57.410 56.400 -0.113 0.000 0.801 347 E CB -0.237 29.405 29.700 -0.097 0.000 0.743 347 E HN 0.416 nan 8.360 nan 0.000 0.453 348 A N 0.859 123.602 122.820 -0.128 0.000 1.933 348 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 348 A C 2.494 180.014 177.584 -0.107 0.000 1.175 348 A CA 1.141 53.109 52.037 -0.115 0.000 0.628 348 A CB -0.585 18.341 19.000 -0.124 0.000 0.814 348 A HN 0.122 nan 8.150 nan 0.000 0.444 349 V N -0.037 119.799 119.914 -0.128 0.000 2.407 349 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 349 V C 2.615 178.653 176.094 -0.093 0.000 1.055 349 V CA 2.222 64.452 62.300 -0.117 0.000 1.049 349 V CB -0.951 30.780 31.823 -0.152 0.000 0.662 349 V HN 0.635 nan 8.190 nan 0.000 0.455 350 Q N -0.404 119.340 119.800 -0.094 0.000 2.061 350 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 350 Q C 2.579 178.556 176.000 -0.040 0.000 0.984 350 Q CA 1.478 57.240 55.803 -0.067 0.000 0.846 350 Q CB -0.244 28.460 28.738 -0.057 0.000 0.902 350 Q HN 0.531 nan 8.270 nan 0.000 0.421 351 R N 0.178 120.656 120.500 -0.037 0.000 2.091 351 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 351 R C 2.133 178.449 176.300 0.028 0.000 1.136 351 R CA 1.343 57.436 56.100 -0.012 0.000 0.959 351 R CB -0.754 29.523 30.300 -0.039 0.000 0.856 351 R HN 0.268 nan 8.270 nan 0.000 0.437 352 A N 1.371 124.196 122.820 0.008 0.000 1.930 352 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 352 A C 2.248 179.892 177.584 0.100 0.000 1.175 352 A CA 0.821 52.896 52.037 0.063 0.000 0.627 352 A CB -0.320 18.691 19.000 0.019 0.000 0.815 352 A HN 0.081 nan 8.150 nan 0.000 0.443 353 L N -0.049 121.177 121.223 0.006 0.000 2.093 353 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 353 L C 2.381 179.219 176.870 -0.053 0.000 1.085 353 L CA 1.857 56.649 54.840 -0.080 0.000 0.755 353 L CB -1.341 40.626 42.059 -0.154 0.000 0.904 353 L HN 0.548 nan 8.230 nan 0.000 0.435 354 E N -0.988 119.218 120.200 0.009 0.000 2.051 354 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 354 E C 2.039 178.688 176.600 0.082 0.000 0.991 354 E CA 1.252 57.669 56.400 0.028 0.000 0.799 354 E CB -0.196 29.528 29.700 0.039 0.000 0.748 354 E HN 0.343 nan 8.360 nan 0.000 0.449 355 F N 1.596 121.551 119.950 0.008 0.000 2.084 355 F HA -0.120 4.406 4.527 -0.000 0.000 0.296 355 F C 2.270 178.109 175.800 0.065 0.000 1.111 355 F CA 1.454 59.479 58.000 0.042 0.000 1.224 355 F CB -0.366 38.673 39.000 0.065 0.000 0.991 355 F HN -0.067 nan 8.300 nan 0.000 0.471 356 A N 0.159 123.089 122.820 0.185 0.000 1.978 356 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 356 A C 2.276 179.919 177.584 0.098 0.000 1.170 356 A CA 2.038 54.160 52.037 0.141 0.000 0.636 356 A CB -0.902 18.276 19.000 0.297 0.000 0.810 356 A HN 0.526 nan 8.150 nan 0.000 0.448 357 K N -0.215 120.209 120.400 0.041 0.000 2.057 357 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 357 K C 1.974 178.564 176.600 -0.017 0.000 1.050 357 K CA 1.487 57.803 56.287 0.049 0.000 0.935 357 K CB -0.112 32.364 32.500 -0.040 0.000 0.715 357 K HN 0.461 nan 8.250 nan 0.000 0.439 358 K N 0.327 120.665 120.400 -0.102 0.000 2.062 358 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 358 K C 2.082 178.565 176.600 -0.194 0.000 1.051 358 K CA 0.857 57.065 56.287 -0.132 0.000 0.941 358 K CB -0.019 32.396 32.500 -0.142 0.000 0.719 358 K HN 0.178 nan 8.250 nan 0.000 0.440 359 E N 0.286 120.268 120.200 -0.364 0.000 2.106 359 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 359 E C 1.322 177.822 176.600 -0.167 0.000 0.984 359 E CA 1.293 57.479 56.400 -0.357 0.000 0.806 359 E CB 0.072 29.377 29.700 -0.659 0.000 0.750 359 E HN 0.486 nan 8.360 nan 0.000 0.458 360 G N 0.868 109.603 108.800 -0.108 0.000 2.212 360 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.266 360 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.266 360 G C 0.569 175.432 174.900 -0.063 0.000 0.978 360 G CA 0.570 45.636 45.100 -0.056 0.000 0.632 360 G HN 0.330 nan 8.290 nan 0.000 0.537 361 N N 0.675 119.336 118.700 -0.065 0.000 2.517 361 N HA 0.202 4.942 4.740 -0.000 0.000 0.285 361 N C -0.674 174.810 175.510 -0.044 0.000 1.528 361 N CA 0.235 53.254 53.050 -0.052 0.000 0.892 361 N CB 1.198 39.661 38.487 -0.040 0.000 1.356 361 N HN 0.271 nan 8.380 nan 0.000 0.495 362 T N 1.344 115.883 114.554 -0.027 0.000 2.792 362 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 362 T C -0.386 174.325 174.700 0.019 0.000 0.990 362 T CA -0.467 61.638 62.100 0.008 0.000 0.960 362 T CB 2.055 70.989 68.868 0.110 0.000 0.939 362 T HN 0.030 nan 8.240 nan 0.000 0.439 363 L N 5.417 126.640 121.223 0.001 0.000 2.260 363 L HA 0.644 4.983 4.340 -0.000 0.000 0.289 363 L C -0.871 176.030 176.870 0.050 0.000 1.057 363 L CA -0.236 54.611 54.840 0.012 0.000 0.811 363 L CB 0.480 42.544 42.059 0.008 0.000 1.184 363 L HN 0.425 nan 8.230 nan 0.000 0.429 364 V N 6.846 126.824 119.914 0.107 0.000 2.513 364 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 364 V C 0.049 176.173 176.094 0.050 0.000 1.035 364 V CA -0.436 61.920 62.300 0.093 0.000 0.889 364 V CB 1.721 33.638 31.823 0.155 0.000 0.988 364 V HN 0.651 nan 8.190 nan 0.000 0.440 365 I N 4.277 124.840 120.570 -0.011 0.000 2.533 365 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 365 I C -1.021 175.033 176.117 -0.105 0.000 1.056 365 I CA -0.805 60.463 61.300 -0.053 0.000 1.057 365 I CB 2.341 40.300 38.000 -0.069 0.000 1.240 365 I HN 0.244 nan 8.210 nan 0.000 0.423 366 V N 4.641 124.483 119.914 -0.120 0.000 2.444 366 V HA 0.711 4.831 4.120 -0.000 0.000 0.294 366 V C -0.169 175.808 176.094 -0.195 0.000 1.022 366 V CA -0.196 62.012 62.300 -0.154 0.000 0.850 366 V CB 1.817 33.562 31.823 -0.131 0.000 0.992 366 V HN 0.898 nan 8.190 nan 0.000 0.426 367 T N 2.902 117.314 114.554 -0.236 0.000 2.648 367 T HA 0.840 5.190 4.350 -0.000 0.000 0.304 367 T C -1.513 173.049 174.700 -0.230 0.000 1.312 367 T CA 0.323 62.262 62.100 -0.268 0.000 1.023 367 T CB 1.910 70.539 68.868 -0.398 0.000 1.612 367 T HN 1.072 nan 8.240 nan 0.000 0.487 368 A N 0.602 123.317 122.820 -0.175 0.000 2.469 368 A HA 0.654 4.974 4.320 -0.000 0.000 0.299 368 A C 0.610 178.153 177.584 -0.068 0.000 1.098 368 A CA -0.044 51.902 52.037 -0.152 0.000 0.737 368 A CB 1.298 20.212 19.000 -0.144 0.000 1.312 368 A HN 0.879 nan 8.150 nan 0.000 0.414 369 D N 0.015 120.330 120.400 -0.141 0.000 2.183 369 D HA 0.041 4.681 4.640 -0.000 0.000 0.203 369 D C 0.437 176.579 176.300 -0.264 0.000 0.969 369 D CA 2.033 56.049 54.000 0.026 0.000 0.842 369 D CB -0.298 40.619 40.800 0.195 0.000 0.957 369 D HN 0.814 nan 8.370 nan 0.000 0.484 370 H N -2.822 116.081 119.070 -0.277 0.000 2.935 370 H HA 0.690 5.246 4.556 -0.000 0.000 0.297 370 H C -1.206 173.930 175.328 -0.321 0.000 1.423 370 H CA -0.891 54.732 56.048 -0.709 0.000 1.161 370 H CB 0.614 30.079 29.762 -0.495 0.000 1.841 370 H HN 0.075 nan 8.280 nan 0.000 0.506 371 A N 0.595 123.432 122.820 0.029 0.000 2.259 371 A HA 0.528 4.848 4.320 -0.000 0.000 0.278 371 A C -0.387 177.296 177.584 0.166 0.000 1.107 371 A CA -0.057 52.069 52.037 0.147 0.000 0.828 371 A CB 0.322 19.446 19.000 0.206 0.000 1.111 371 A HN 0.788 nan 8.150 nan 0.000 0.498 372 H N -2.271 116.854 119.070 0.092 0.000 3.048 372 H HA 0.619 5.174 4.556 -0.000 0.000 0.296 372 H C 1.106 176.483 175.328 0.082 0.000 1.508 372 H CA 0.163 56.252 56.048 0.068 0.000 1.250 372 H CB 1.735 31.506 29.762 0.015 0.000 1.896 372 H HN 0.612 nan 8.280 nan 0.000 0.604 373 A N 0.338 123.455 122.820 0.494 0.000 1.872 373 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 373 A C 0.827 178.463 177.584 0.086 0.000 1.187 373 A CA 1.038 53.254 52.037 0.298 0.000 0.614 373 A CB -0.930 18.323 19.000 0.422 0.000 0.826 373 A HN 0.622 nan 8.150 nan 0.000 0.442 374 S N 0.474 116.152 115.700 -0.036 0.000 2.642 374 S HA 0.153 4.623 4.470 -0.000 0.000 0.308 374 S C -0.244 174.236 174.600 -0.200 0.000 1.255 374 S CA 0.111 58.077 58.200 -0.389 0.000 1.057 374 S CB 0.004 62.986 63.200 -0.364 0.000 0.785 374 S HN 0.535 nan 8.310 nan 0.000 0.500 375 Q N 1.813 121.469 119.800 -0.241 0.000 2.394 375 Q HA 0.536 4.876 4.340 -0.000 0.000 0.273 375 Q C -0.861 175.079 176.000 -0.100 0.000 1.089 375 Q CA -0.699 55.040 55.803 -0.108 0.000 0.812 375 Q CB 2.220 30.922 28.738 -0.059 0.000 1.353 375 Q HN 0.753 nan 8.270 nan 0.000 0.438 376 I N 2.842 123.386 120.570 -0.042 0.000 2.297 376 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 376 I C 0.032 176.146 176.117 -0.005 0.000 1.033 376 I CA -0.663 60.626 61.300 -0.019 0.000 1.253 376 I CB 0.738 38.740 38.000 0.005 0.000 1.396 376 I HN 0.310 nan 8.210 nan 0.000 0.476 377 V N 3.274 123.188 119.914 -0.001 0.000 3.103 377 V HA 0.842 4.962 4.120 -0.000 0.000 0.318 377 V C 0.454 176.558 176.094 0.016 0.000 1.114 377 V CA -1.032 61.275 62.300 0.011 0.000 1.020 377 V CB 1.557 33.390 31.823 0.016 0.000 1.085 377 V HN 0.715 nan 8.190 nan 0.000 0.446 378 A N 1.868 124.698 122.820 0.017 0.000 2.520 378 A HA 0.446 4.765 4.320 -0.000 0.000 0.235 378 A C -1.196 176.398 177.584 0.016 0.000 1.065 378 A CA -0.323 51.722 52.037 0.015 0.000 0.764 378 A CB -0.594 18.413 19.000 0.012 0.000 1.002 378 A HN 0.858 nan 8.150 nan 0.000 0.502 379 P HA -0.188 nan 4.420 nan 0.000 0.216 379 P C 0.288 177.590 177.300 0.004 0.000 1.153 379 P CA 1.976 65.084 63.100 0.013 0.000 0.858 379 P CB -0.118 31.588 31.700 0.009 0.000 0.789 380 D N -2.544 117.855 120.400 -0.002 0.000 2.413 380 D HA 0.014 4.653 4.640 -0.000 0.000 0.237 380 D C -0.333 175.957 176.300 -0.017 0.000 1.171 380 D CA -0.081 53.909 54.000 -0.016 0.000 0.839 380 D CB -1.033 39.757 40.800 -0.017 0.000 0.950 380 D HN -0.029 nan 8.370 nan 0.000 0.499 381 T N 0.672 115.226 114.554 -0.000 0.000 2.884 381 T HA 0.133 4.482 4.350 -0.000 0.000 0.298 381 T C 0.266 174.973 174.700 0.013 0.000 0.998 381 T CA -0.468 61.641 62.100 0.015 0.000 1.124 381 T CB 1.121 70.010 68.868 0.035 0.000 0.931 381 T HN 0.071 nan 8.240 nan 0.000 0.531 382 K N 2.468 122.881 120.400 0.023 0.000 2.419 382 K HA 0.549 4.868 4.320 -0.000 0.000 0.244 382 K C -0.314 176.405 176.600 0.198 0.000 1.045 382 K CA -0.391 55.925 56.287 0.048 0.000 1.004 382 K CB 0.992 33.478 32.500 -0.023 0.000 1.376 382 K HN 0.686 nan 8.250 nan 0.000 0.460 383 A N 2.805 125.784 122.820 0.266 0.000 2.295 383 A HA 0.456 4.776 4.320 -0.000 0.000 0.318 383 A C -1.635 176.129 177.584 0.300 0.000 1.134 383 A CA -1.286 50.892 52.037 0.235 0.000 0.827 383 A CB 0.339 19.443 19.000 0.173 0.000 1.136 383 A HN 0.450 nan 8.150 nan 0.000 0.493 384 P HA 0.070 nan 4.420 nan 0.000 0.241 384 P C 0.814 178.084 177.300 -0.049 0.000 1.191 384 P CA 1.130 64.258 63.100 0.048 0.000 0.771 384 P CB 0.385 32.097 31.700 0.021 0.000 0.929 385 G N 0.351 109.191 108.800 0.068 0.000 3.134 385 G HA2 0.547 4.507 3.960 -0.000 0.000 0.158 385 G HA3 0.547 4.507 3.960 -0.000 0.000 0.158 385 G C -0.752 174.237 174.900 0.148 0.000 1.334 385 G CA -0.587 44.552 45.100 0.065 0.000 1.001 385 G HN 0.040 nan 8.290 nan 0.000 0.600 386 L N 1.234 122.570 121.223 0.188 0.000 2.295 386 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 386 L C 0.101 177.142 176.870 0.285 0.000 1.035 386 L CA -0.644 54.329 54.840 0.223 0.000 0.806 386 L CB 1.802 43.963 42.059 0.169 0.000 1.214 386 L HN 0.668 nan 8.230 nan 0.000 0.426 387 T N 0.055 114.754 114.554 0.242 0.000 2.896 387 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 387 T C -0.922 173.881 174.700 0.172 0.000 1.108 387 T CA -0.857 61.367 62.100 0.207 0.000 1.004 387 T CB 2.600 71.571 68.868 0.171 0.000 1.159 387 T HN 0.631 nan 8.240 nan 0.000 0.499 388 Q N 0.058 119.946 119.800 0.146 0.000 2.352 388 Q HA 0.610 4.950 4.340 -0.000 0.000 0.270 388 Q C -1.948 174.108 176.000 0.092 0.000 1.006 388 Q CA -0.943 54.929 55.803 0.116 0.000 0.880 388 Q CB 2.116 30.931 28.738 0.128 0.000 1.392 388 Q HN 1.172 nan 8.270 nan 0.000 0.401 389 A N 3.559 126.424 122.820 0.075 0.000 2.301 389 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 389 A C -1.272 176.361 177.584 0.082 0.000 1.182 389 A CA -0.386 51.693 52.037 0.069 0.000 0.826 389 A CB 0.480 19.511 19.000 0.052 0.000 1.134 389 A HN 0.589 nan 8.150 nan 0.000 0.501 390 L N 1.674 122.962 121.223 0.108 0.000 2.354 390 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 390 L C -0.078 176.899 176.870 0.178 0.000 1.005 390 L CA -0.367 54.574 54.840 0.169 0.000 0.819 390 L CB 2.144 44.341 42.059 0.230 0.000 1.311 390 L HN 0.753 nan 8.230 nan 0.000 0.423 391 N N 0.438 119.253 118.700 0.192 0.000 2.437 391 N HA 0.328 5.068 4.740 -0.000 0.000 0.243 391 N C -0.281 175.211 175.510 -0.029 0.000 1.041 391 N CA -0.373 52.720 53.050 0.072 0.000 0.940 391 N CB 0.940 39.447 38.487 0.033 0.000 1.133 391 N HN 0.735 nan 8.380 nan 0.000 0.506 392 T N -1.162 113.345 114.554 -0.078 0.000 2.788 392 T HA 0.109 4.459 4.350 -0.000 0.000 0.280 392 T C 1.236 175.755 174.700 -0.300 0.000 0.984 392 T CA -0.498 61.444 62.100 -0.263 0.000 0.972 392 T CB 1.241 70.055 68.868 -0.090 0.000 1.039 392 T HN 0.359 nan 8.240 nan 0.000 0.530 393 K N -0.254 119.950 120.400 -0.327 0.000 2.283 393 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 393 K C 1.085 177.606 176.600 -0.132 0.000 1.048 393 K CA 1.185 57.339 56.287 -0.222 0.000 0.948 393 K CB -0.213 32.180 32.500 -0.180 0.000 0.742 393 K HN 0.542 nan 8.250 nan 0.000 0.458 394 D N -0.106 120.229 120.400 -0.108 0.000 2.363 394 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 394 D C 0.870 177.136 176.300 -0.058 0.000 0.994 394 D CA 1.115 55.074 54.000 -0.068 0.000 0.890 394 D CB 0.277 41.047 40.800 -0.050 0.000 0.906 394 D HN 0.494 nan 8.370 nan 0.000 0.530 395 G N 0.492 109.250 108.800 -0.069 0.000 2.176 395 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.252 395 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.252 395 G C 0.297 175.177 174.900 -0.034 0.000 1.024 395 G CA 0.388 45.457 45.100 -0.052 0.000 0.755 395 G HN 0.642 nan 8.290 nan 0.000 0.507 396 A N -1.597 121.204 122.820 -0.030 0.000 2.435 396 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 396 A C -0.106 177.480 177.584 0.003 0.000 1.147 396 A CA -0.025 52.004 52.037 -0.012 0.000 0.775 396 A CB 2.231 21.225 19.000 -0.010 0.000 1.340 396 A HN 1.580 nan 8.150 nan 0.000 0.427 397 V N 1.465 121.388 119.914 0.014 0.000 2.472 397 V HA 0.688 4.808 4.120 -0.000 0.000 0.290 397 V C -0.309 175.811 176.094 0.042 0.000 1.037 397 V CA -0.546 61.774 62.300 0.033 0.000 0.908 397 V CB 1.217 33.058 31.823 0.029 0.000 0.985 397 V HN 0.923 nan 8.190 nan 0.000 0.454 398 M N 6.859 126.500 119.600 0.067 0.000 2.321 398 M HA 0.631 5.111 4.480 -0.000 0.000 0.315 398 M C -1.843 174.498 176.300 0.068 0.000 1.052 398 M CA -0.521 54.819 55.300 0.068 0.000 0.936 398 M CB 1.855 34.510 32.600 0.092 0.000 1.639 398 M HN 0.458 nan 8.290 nan 0.000 0.433 399 V N 6.206 126.150 119.914 0.049 0.000 2.398 399 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 399 V C -0.208 175.903 176.094 0.028 0.000 1.026 399 V CA -0.440 61.889 62.300 0.047 0.000 0.868 399 V CB 1.710 33.558 31.823 0.041 0.000 0.982 399 V HN 0.955 nan 8.190 nan 0.000 0.443 400 M N 3.465 123.081 119.600 0.027 0.000 2.472 400 M HA 0.559 5.039 4.480 -0.000 0.000 0.331 400 M C -0.219 176.035 176.300 -0.076 0.000 1.170 400 M CA -0.060 55.210 55.300 -0.050 0.000 1.009 400 M CB 2.113 34.683 32.600 -0.050 0.000 1.672 400 M HN 0.663 nan 8.290 nan 0.000 0.453 401 S N 1.756 117.320 115.700 -0.227 0.000 2.548 401 S HA 0.732 5.202 4.470 -0.000 0.000 0.286 401 S C -1.992 172.390 174.600 -0.364 0.000 1.098 401 S CA -0.526 57.589 58.200 -0.142 0.000 0.930 401 S CB 0.977 64.164 63.200 -0.023 0.000 1.070 401 S HN 0.529 nan 8.310 nan 0.000 0.480 402 Y N 1.341 121.684 120.300 0.072 0.000 2.322 402 Y HA 0.583 5.133 4.550 -0.000 0.000 0.324 402 Y C 0.789 176.732 175.900 0.071 0.000 1.027 402 Y CA -0.733 57.411 58.100 0.074 0.000 1.179 402 Y CB 2.225 40.727 38.460 0.070 0.000 1.136 402 Y HN 0.841 nan 8.280 nan 0.000 0.449 403 G N 1.870 110.775 108.800 0.175 0.000 5.077 403 G HA2 0.014 3.974 3.960 -0.000 0.000 0.230 403 G HA3 0.014 3.974 3.960 -0.000 0.000 0.230 403 G C -0.111 174.848 174.900 0.099 0.000 0.924 403 G CA -0.542 44.632 45.100 0.123 0.000 0.770 403 G HN 0.561 nan 8.290 nan 0.000 0.512 404 N N -0.697 118.076 118.700 0.121 0.000 2.234 404 N HA 0.243 4.983 4.740 -0.000 0.000 0.227 404 N C -0.187 175.377 175.510 0.089 0.000 1.151 404 N CA -0.421 52.688 53.050 0.100 0.000 0.865 404 N CB 1.058 39.613 38.487 0.113 0.000 1.066 404 N HN 0.033 nan 8.380 nan 0.000 0.515 405 S N -0.601 115.149 115.700 0.084 0.000 2.584 405 S HA 0.222 4.691 4.470 -0.000 0.000 0.280 405 S C -0.344 174.280 174.600 0.040 0.000 1.162 405 S CA -0.544 57.693 58.200 0.062 0.000 0.951 405 S CB 0.941 64.191 63.200 0.083 0.000 1.108 405 S HN 0.189 nan 8.310 nan 0.000 0.464 406 E N 1.474 121.683 120.200 0.015 0.000 2.385 406 E HA 0.058 4.407 4.350 -0.000 0.000 0.194 406 E C 0.194 176.791 176.600 -0.005 0.000 1.013 406 E CA 0.264 56.660 56.400 -0.008 0.000 0.866 406 E CB 0.241 29.928 29.700 -0.021 0.000 0.832 406 E HN 0.509 nan 8.360 nan 0.000 0.500 407 E N 0.931 121.135 120.200 0.006 0.000 2.605 407 E HA -0.060 4.290 4.350 -0.000 0.000 0.255 407 E C 0.686 177.290 176.600 0.007 0.000 1.369 407 E CA 0.271 56.672 56.400 0.002 0.000 1.017 407 E CB 0.468 30.168 29.700 0.000 0.000 1.086 407 E HN 0.026 nan 8.360 nan 0.000 0.605 408 D N -1.049 119.351 120.400 -0.001 0.000 2.133 408 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 408 D C -0.028 176.280 176.300 0.013 0.000 0.997 408 D CA 1.173 55.172 54.000 -0.002 0.000 0.840 408 D CB -0.176 40.615 40.800 -0.015 0.000 0.947 408 D HN 0.035 nan 8.370 nan 0.000 0.452 409 S N 0.220 115.936 115.700 0.027 0.000 2.472 409 S HA 0.264 4.734 4.470 -0.000 0.000 0.303 409 S C -0.334 174.368 174.600 0.170 0.000 1.099 409 S CA -0.933 57.321 58.200 0.089 0.000 1.077 409 S CB 1.704 64.915 63.200 0.019 0.000 1.031 409 S HN 0.052 nan 8.310 nan 0.000 0.487 410 Q N 2.238 122.188 119.800 0.250 0.000 2.327 410 Q HA 0.289 4.629 4.340 -0.000 0.000 0.254 410 Q C 0.127 176.374 176.000 0.411 0.000 0.952 410 Q CA 0.126 56.097 55.803 0.280 0.000 0.884 410 Q CB 0.748 29.657 28.738 0.285 0.000 1.224 410 Q HN 0.643 nan 8.270 nan 0.000 0.422 411 E N 0.782 121.149 120.200 0.279 0.000 2.280 411 E HA 0.237 4.586 4.350 -0.000 0.000 0.261 411 E C -0.358 176.310 176.600 0.113 0.000 1.088 411 E CA -0.569 55.953 56.400 0.203 0.000 0.915 411 E CB 0.810 30.561 29.700 0.084 0.000 1.141 411 E HN 0.469 nan 8.360 nan 0.000 0.433 412 H N -0.211 118.709 119.070 -0.251 0.000 2.671 412 H HA 0.172 4.728 4.556 -0.000 0.000 0.372 412 H C 0.095 175.344 175.328 -0.132 0.000 1.227 412 H CA -0.262 55.523 56.048 -0.437 0.000 1.426 412 H CB 0.959 30.401 29.762 -0.534 0.000 1.480 412 H HN 0.448 nan 8.280 nan 0.000 0.611 413 T N -2.026 112.583 114.554 0.091 0.000 2.906 413 T HA 0.352 4.701 4.350 -0.000 0.000 0.295 413 T C 1.069 175.906 174.700 0.229 0.000 1.075 413 T CA -0.576 61.610 62.100 0.145 0.000 1.005 413 T CB 1.640 70.590 68.868 0.137 0.000 1.136 413 T HN 0.625 nan 8.240 nan 0.000 0.498 414 G N 0.199 109.134 108.800 0.226 0.000 2.880 414 G HA2 0.187 4.147 3.960 -0.000 0.000 0.209 414 G HA3 0.187 4.147 3.960 -0.000 0.000 0.209 414 G C 0.650 175.693 174.900 0.237 0.000 1.157 414 G CA 0.015 45.284 45.100 0.282 0.000 0.779 414 G HN 0.875 nan 8.290 nan 0.000 0.539 415 S N 0.797 116.626 115.700 0.215 0.000 2.558 415 S HA 0.108 4.578 4.470 -0.000 0.000 0.291 415 S C 0.963 175.710 174.600 0.245 0.000 1.306 415 S CA -0.361 57.945 58.200 0.177 0.000 1.056 415 S CB 0.270 63.563 63.200 0.155 0.000 0.836 415 S HN 0.626 nan 8.310 nan 0.000 0.504 416 Q N 2.910 122.801 119.800 0.150 0.000 2.454 416 Q HA 0.455 4.795 4.340 -0.000 0.000 0.247 416 Q C -0.453 175.702 176.000 0.259 0.000 1.028 416 Q CA -0.455 55.459 55.803 0.185 0.000 0.910 416 Q CB 0.263 29.082 28.738 0.134 0.000 1.276 416 Q HN 0.544 nan 8.270 nan 0.000 0.489 417 L N -2.301 119.116 121.223 0.324 0.000 2.491 417 L HA 0.597 4.937 4.340 -0.000 0.000 0.254 417 L C -0.436 176.499 176.870 0.109 0.000 1.048 417 L CA -1.395 53.573 54.840 0.213 0.000 0.855 417 L CB 1.453 43.641 42.059 0.214 0.000 1.466 417 L HN 0.738 nan 8.230 nan 0.000 0.409 418 R N 0.803 121.318 120.500 0.026 0.000 2.640 418 R HA 0.514 4.854 4.340 -0.000 0.000 0.270 418 R C -1.039 175.143 176.300 -0.195 0.000 1.024 418 R CA 0.203 56.271 56.100 -0.054 0.000 1.085 418 R CB 0.286 30.568 30.300 -0.030 0.000 0.963 418 R HN 0.856 nan 8.270 nan 0.000 0.426 419 I N 2.837 123.273 120.570 -0.224 0.000 2.571 419 I HA 0.504 4.673 4.170 -0.000 0.000 0.289 419 I C -1.569 174.453 176.117 -0.158 0.000 1.115 419 I CA -0.412 60.697 61.300 -0.317 0.000 1.045 419 I CB 1.888 39.552 38.000 -0.560 0.000 1.238 419 I HN 0.809 nan 8.210 nan 0.000 0.424 420 A N 5.607 128.352 122.820 -0.125 0.000 2.413 420 A HA 1.018 5.338 4.320 -0.000 0.000 0.307 420 A C -1.141 176.421 177.584 -0.036 0.000 1.087 420 A CA -0.128 51.877 52.037 -0.054 0.000 0.750 420 A CB 1.814 20.794 19.000 -0.033 0.000 1.296 420 A HN 1.062 nan 8.150 nan 0.000 0.423 421 A N 0.026 122.855 122.820 0.014 0.000 2.583 421 A HA 0.866 5.185 4.320 -0.000 0.000 0.289 421 A C -1.650 176.012 177.584 0.129 0.000 1.151 421 A CA -0.443 51.621 52.037 0.046 0.000 0.695 421 A CB 1.260 20.270 19.000 0.018 0.000 1.290 421 A HN 2.061 nan 8.150 nan 0.000 0.419 422 Y N -0.509 119.787 120.300 -0.007 0.000 2.480 422 Y HA 0.551 5.101 4.550 -0.000 0.000 0.329 422 Y C 0.066 175.968 175.900 0.003 0.000 1.127 422 Y CA 0.626 58.726 58.100 -0.000 0.000 1.037 422 Y CB 1.254 39.715 38.460 0.002 0.000 1.320 422 Y HN 2.456 nan 8.280 nan 0.000 0.446 423 G N 4.183 112.483 108.800 -0.834 0.000 2.409 423 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.421 423 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.421 423 G C -3.203 171.526 174.900 -0.286 0.000 1.259 423 G CA -0.922 43.807 45.100 -0.619 0.000 1.011 423 G HN 0.547 nan 8.290 nan 0.000 0.497 424 P HA 0.290 nan 4.420 nan 0.000 0.264 424 P C 0.284 177.616 177.300 0.054 0.000 1.193 424 P CA 0.887 63.942 63.100 -0.076 0.000 0.763 424 P CB 0.027 31.745 31.700 0.030 0.000 0.810 425 H N 0.772 119.800 119.070 -0.070 0.000 3.237 425 H HA -0.219 4.337 4.556 -0.000 0.000 0.231 425 H C 1.202 176.508 175.328 -0.036 0.000 1.148 425 H CA 0.814 56.837 56.048 -0.043 0.000 1.155 425 H CB -1.691 28.053 29.762 -0.031 0.000 1.210 425 H HN 0.571 nan 8.280 nan 0.000 0.317 426 A N 0.805 123.632 122.820 0.012 0.000 2.067 426 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 426 A C 2.521 180.112 177.584 0.011 0.000 1.158 426 A CA 1.526 53.566 52.037 0.005 0.000 0.661 426 A CB -0.425 18.555 19.000 -0.034 0.000 0.801 426 A HN 0.555 nan 8.150 nan 0.000 0.452 427 A N 0.592 123.409 122.820 -0.004 0.000 2.076 427 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 427 A C 1.613 179.214 177.584 0.030 0.000 1.160 427 A CA 1.470 53.509 52.037 0.003 0.000 0.653 427 A CB -0.569 18.421 19.000 -0.018 0.000 0.801 427 A HN 0.563 nan 8.150 nan 0.000 0.455 428 N N 0.088 118.820 118.700 0.054 0.000 2.571 428 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 428 N C 1.336 176.889 175.510 0.072 0.000 1.154 428 N CA 1.361 54.455 53.050 0.073 0.000 0.907 428 N CB 0.265 38.813 38.487 0.103 0.000 0.977 428 N HN 0.606 nan 8.380 nan 0.000 0.449 429 V N -3.349 116.595 119.914 0.049 0.000 3.661 429 V HA 0.224 4.343 4.120 -0.000 0.000 0.271 429 V C 0.908 177.020 176.094 0.031 0.000 1.315 429 V CA -0.125 62.197 62.300 0.036 0.000 1.072 429 V CB -0.126 31.694 31.823 -0.006 0.000 0.830 429 V HN -0.234 nan 8.190 nan 0.000 0.443 430 V N 2.698 122.632 119.914 0.033 0.000 2.811 430 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 430 V C 1.367 177.487 176.094 0.043 0.000 1.063 430 V CA 1.033 63.352 62.300 0.031 0.000 1.088 430 V CB -0.172 31.666 31.823 0.025 0.000 0.982 430 V HN 1.079 nan 8.190 nan 0.000 0.485 431 G N 3.100 111.925 108.800 0.042 0.000 2.645 431 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.239 431 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.239 431 G C -0.761 174.180 174.900 0.069 0.000 1.331 431 G CA 0.007 45.137 45.100 0.050 0.000 0.890 431 G HN 1.142 nan 8.290 nan 0.000 0.572 432 L N 1.519 122.786 121.223 0.074 0.000 2.331 432 L HA 0.730 5.070 4.340 -0.000 0.000 0.278 432 L C 1.089 178.027 176.870 0.114 0.000 1.106 432 L CA 1.194 56.093 54.840 0.098 0.000 0.824 432 L CB 1.083 43.193 42.059 0.085 0.000 1.142 432 L HN 1.602 nan 8.230 nan 0.000 0.443 433 T N 0.250 114.900 114.554 0.160 0.000 2.816 433 T HA 0.513 4.863 4.350 -0.000 0.000 0.299 433 T C -1.029 173.788 174.700 0.196 0.000 1.230 433 T CA -0.911 61.293 62.100 0.172 0.000 1.007 433 T CB 1.271 70.256 68.868 0.194 0.000 1.289 433 T HN 0.584 nan 8.240 nan 0.000 0.508 434 D N -0.808 119.679 120.400 0.145 0.000 2.272 434 D HA 0.323 4.962 4.640 -0.000 0.000 0.247 434 D C 1.249 177.552 176.300 0.005 0.000 0.990 434 D CA -0.636 53.387 54.000 0.039 0.000 0.931 434 D CB 2.052 42.862 40.800 0.016 0.000 1.195 434 D HN 0.677 nan 8.370 nan 0.000 0.477 435 Q N 0.236 119.869 119.800 -0.279 0.000 2.135 435 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 435 Q C 1.506 177.556 176.000 0.083 0.000 0.981 435 Q CA 2.084 57.710 55.803 -0.295 0.000 0.856 435 Q CB -0.036 28.438 28.738 -0.439 0.000 0.902 435 Q HN 0.755 nan 8.270 nan 0.000 0.425 436 T N -1.580 113.005 114.554 0.051 0.000 2.881 436 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 436 T C 1.282 176.195 174.700 0.354 0.000 1.068 436 T CA 1.207 63.407 62.100 0.165 0.000 1.131 436 T CB -0.278 68.650 68.868 0.101 0.000 0.871 436 T HN 0.245 nan 8.240 nan 0.000 0.479 437 D N 1.089 121.659 120.400 0.284 0.000 2.182 437 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 437 D C 1.957 178.460 176.300 0.338 0.000 0.986 437 D CA 0.727 54.917 54.000 0.318 0.000 0.847 437 D CB -0.248 40.680 40.800 0.214 0.000 0.942 437 D HN 0.280 nan 8.370 nan 0.000 0.467 438 L N 0.383 121.800 121.223 0.323 0.000 2.127 438 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 438 L C 1.988 179.009 176.870 0.252 0.000 1.089 438 L CA 1.194 56.203 54.840 0.281 0.000 0.757 438 L CB -0.666 41.587 42.059 0.324 0.000 0.899 438 L HN -0.055 nan 8.230 nan 0.000 0.434 439 F N -0.989 119.039 119.950 0.130 0.000 2.113 439 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 439 F C 2.033 177.735 175.800 -0.163 0.000 1.103 439 F CA 1.653 59.623 58.000 -0.051 0.000 1.248 439 F CB -0.590 38.282 39.000 -0.213 0.000 0.999 439 F HN 0.113 nan 8.300 nan 0.000 0.475 440 Y N 0.378 120.710 120.300 0.054 0.000 2.293 440 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 440 Y C 2.662 178.493 175.900 -0.116 0.000 1.137 440 Y CA 1.761 59.814 58.100 -0.079 0.000 1.202 440 Y CB -1.235 37.275 38.460 0.084 0.000 0.990 440 Y HN 0.033 nan 8.280 nan 0.000 0.537 441 T N 0.075 114.680 114.554 0.085 0.000 2.674 441 T HA -0.204 4.146 4.350 -0.000 0.000 0.265 441 T C 1.961 176.611 174.700 -0.084 0.000 1.039 441 T CA 1.703 63.821 62.100 0.029 0.000 1.150 441 T CB -0.324 68.594 68.868 0.083 0.000 0.864 441 T HN 0.277 nan 8.240 nan 0.000 0.427 442 M N 0.691 120.231 119.600 -0.100 0.000 2.117 442 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 442 M C 2.421 178.578 176.300 -0.239 0.000 1.065 442 M CA 1.530 56.754 55.300 -0.128 0.000 1.114 442 M CB -0.402 32.165 32.600 -0.055 0.000 1.361 442 M HN 0.127 nan 8.290 nan 0.000 0.408 443 K N 0.734 120.899 120.400 -0.391 0.000 2.057 443 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 443 K C 1.978 178.421 176.600 -0.262 0.000 1.049 443 K CA 1.505 57.545 56.287 -0.412 0.000 0.931 443 K CB -0.074 32.036 32.500 -0.650 0.000 0.714 443 K HN 0.256 nan 8.250 nan 0.000 0.440 444 A N 0.955 123.638 122.820 -0.227 0.000 1.873 444 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 444 A C 2.353 179.727 177.584 -0.349 0.000 1.186 444 A CA 1.645 53.557 52.037 -0.208 0.000 0.616 444 A CB -0.901 18.015 19.000 -0.141 0.000 0.823 444 A HN 0.465 nan 8.150 nan 0.000 0.442 445 A N -0.963 121.579 122.820 -0.463 0.000 1.940 445 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 445 A C 1.867 179.283 177.584 -0.280 0.000 1.176 445 A CA 1.739 53.411 52.037 -0.608 0.000 0.631 445 A CB -0.414 18.379 19.000 -0.345 0.000 0.814 445 A HN 0.419 nan 8.150 nan 0.000 0.446 446 L N -1.008 120.096 121.223 -0.198 0.000 2.591 446 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 446 L C 1.746 178.552 176.870 -0.107 0.000 1.133 446 L CA 1.022 55.788 54.840 -0.123 0.000 0.880 446 L CB -0.754 41.239 42.059 -0.109 0.000 1.033 446 L HN 0.630 nan 8.230 nan 0.000 0.450 447 G N -0.122 108.601 108.800 -0.129 0.000 2.203 447 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 447 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 447 G C 0.355 175.210 174.900 -0.075 0.000 1.012 447 G CA 0.356 45.404 45.100 -0.087 0.000 0.749 447 G HN 0.221 nan 8.290 nan 0.000 0.512 448 L N 0.079 121.239 121.223 -0.105 0.000 2.628 448 L HA 0.427 4.767 4.340 -0.000 0.000 0.274 448 L C 0.577 177.404 176.870 -0.072 0.000 1.209 448 L CA 1.006 55.787 54.840 -0.098 0.000 0.930 448 L CB 0.314 42.280 42.059 -0.155 0.000 1.183 448 L HN 0.294 nan 8.230 nan 0.000 0.492 449 K N 0.000 120.375 120.400 -0.042 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 449 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 449 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543