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 1anj_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 GNVSTAELQD 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 0.000 176.423 176.300 0.205 0.000 1.140 4 M CA 0.000 55.321 55.300 0.035 0.000 0.988 4 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 5 P HA 0.366 nan 4.420 nan 0.000 0.272 5 P C -0.914 176.516 177.300 0.217 0.000 1.223 5 P CA -0.358 62.833 63.100 0.152 0.000 0.784 5 P CB 1.504 33.252 31.700 0.080 0.000 0.923 6 V N 3.232 123.193 119.914 0.078 0.000 2.581 6 V HA 0.208 4.328 4.120 -0.001 0.000 0.303 6 V C 0.577 176.697 176.094 0.045 0.000 1.041 6 V CA -1.031 61.255 62.300 -0.023 0.000 0.907 6 V CB 1.654 33.357 31.823 -0.200 0.000 0.994 6 V HN 0.380 nan 8.190 nan 0.000 0.442 7 L N 3.768 125.046 121.223 0.092 0.000 2.565 7 L HA 0.159 4.499 4.340 -0.001 0.000 0.275 7 L C 1.279 178.242 176.870 0.155 0.000 1.137 7 L CA -0.030 54.878 54.840 0.112 0.000 0.915 7 L CB 0.041 42.204 42.059 0.173 0.000 1.232 7 L HN 0.699 nan 8.230 nan 0.000 0.473 8 E N 2.460 122.690 120.200 0.050 0.000 2.152 8 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 8 E C 0.176 176.788 176.600 0.021 0.000 0.983 8 E CA 0.863 57.302 56.400 0.065 0.000 0.818 8 E CB 0.219 29.928 29.700 0.016 0.000 0.758 8 E HN 0.680 nan 8.360 nan 0.000 0.467 9 N N -0.869 117.663 118.700 -0.280 0.000 2.839 9 N HA 0.126 4.866 4.740 -0.001 0.000 0.258 9 N C -1.161 173.842 175.510 -0.845 0.000 1.150 9 N CA -0.287 52.375 53.050 -0.647 0.000 0.957 9 N CB 0.516 38.848 38.487 -0.258 0.000 1.560 9 N HN -0.209 nan 8.380 nan 0.000 0.588 10 R N 1.806 121.325 120.500 -1.635 0.000 2.767 10 R HA 0.400 4.740 4.340 -0.001 0.000 0.377 10 R C -0.362 175.635 176.300 -0.506 0.000 1.151 10 R CA -0.241 55.366 56.100 -0.822 0.000 1.046 10 R CB 0.612 30.603 30.300 -0.515 0.000 1.404 10 R HN 0.486 nan 8.270 nan 0.000 0.580 11 A N 0.698 123.275 122.820 -0.406 0.000 2.304 11 A HA 0.647 4.967 4.320 -0.001 0.000 0.271 11 A C 0.260 177.784 177.584 -0.100 0.000 1.091 11 A CA -0.372 51.593 52.037 -0.119 0.000 0.812 11 A CB 0.510 19.483 19.000 -0.044 0.000 1.056 11 A HN 0.370 nan 8.150 nan 0.000 0.489 12 A N 0.774 123.562 122.820 -0.054 0.000 2.566 12 A HA 0.227 4.547 4.320 -0.001 0.000 0.245 12 A C 0.917 178.470 177.584 -0.052 0.000 1.056 12 A CA -0.011 51.998 52.037 -0.048 0.000 0.757 12 A CB 0.055 19.036 19.000 -0.032 0.000 0.979 12 A HN 0.775 nan 8.150 nan 0.000 0.508 13 Q N 1.386 121.154 119.800 -0.054 0.000 2.436 13 Q HA 0.085 4.425 4.340 -0.001 0.000 0.209 13 Q C 1.043 177.021 176.000 -0.037 0.000 0.965 13 Q CA 1.247 57.019 55.803 -0.051 0.000 0.910 13 Q CB 0.100 28.807 28.738 -0.052 0.000 0.980 13 Q HN 0.974 nan 8.270 nan 0.000 0.491 14 G N -0.315 108.466 108.800 -0.031 0.000 2.726 14 G HA2 0.064 4.024 3.960 -0.001 0.000 0.198 14 G HA3 0.064 4.024 3.960 -0.001 0.000 0.198 14 G C -1.555 173.331 174.900 -0.022 0.000 1.195 14 G CA -0.525 44.560 45.100 -0.025 0.000 0.951 14 G HN 0.044 nan 8.290 nan 0.000 0.532 15 D N 1.416 121.804 120.400 -0.019 0.000 2.342 15 D HA 0.122 4.762 4.640 -0.001 0.000 0.260 15 D C 2.060 178.349 176.300 -0.018 0.000 1.278 15 D CA -0.373 53.617 54.000 -0.018 0.000 0.910 15 D CB 0.329 41.120 40.800 -0.016 0.000 1.079 15 D HN 0.471 nan 8.370 nan 0.000 0.496 16 I N 1.469 122.028 120.570 -0.018 0.000 2.657 16 I HA -0.202 3.967 4.170 -0.001 0.000 0.261 16 I C 1.482 177.590 176.117 -0.015 0.000 1.212 16 I CA 1.437 62.727 61.300 -0.017 0.000 1.453 16 I CB -0.687 37.303 38.000 -0.018 0.000 1.092 16 I HN 0.338 nan 8.210 nan 0.000 0.452 17 T N -1.297 113.249 114.554 -0.014 0.000 3.088 17 T HA 0.485 4.835 4.350 -0.001 0.000 0.259 17 T C 0.822 175.515 174.700 -0.011 0.000 1.122 17 T CA 0.181 62.273 62.100 -0.012 0.000 1.095 17 T CB -0.213 68.648 68.868 -0.012 0.000 0.930 17 T HN 0.465 nan 8.240 nan 0.000 0.508 18 A N 1.868 124.680 122.820 -0.012 0.000 2.269 18 A HA 0.741 5.061 4.320 -0.001 0.000 0.327 18 A C -2.705 174.872 177.584 -0.012 0.000 1.112 18 A CA -2.238 49.792 52.037 -0.012 0.000 0.865 18 A CB 0.270 19.263 19.000 -0.012 0.000 1.227 18 A HN 0.203 nan 8.150 nan 0.000 0.498 19 P HA 0.296 nan 4.420 nan 0.000 0.263 19 P C 0.914 178.206 177.300 -0.013 0.000 1.195 19 P CA 1.924 65.018 63.100 -0.011 0.000 0.762 19 P CB 0.631 32.325 31.700 -0.010 0.000 0.799 20 G N 3.063 111.855 108.800 -0.013 0.000 2.205 20 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.261 20 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.261 20 G C 1.283 176.172 174.900 -0.019 0.000 0.980 20 G CA 0.336 45.426 45.100 -0.016 0.000 0.632 20 G HN 0.715 nan 8.290 nan 0.000 0.533 21 G N 0.381 109.170 108.800 -0.018 0.000 2.448 21 G HA2 0.306 4.265 3.960 -0.001 0.000 0.218 21 G HA3 0.306 4.265 3.960 -0.001 0.000 0.218 21 G C 1.709 176.595 174.900 -0.023 0.000 1.135 21 G CA 1.990 47.078 45.100 -0.021 0.000 0.784 21 G HN 1.573 nan 8.290 nan 0.000 0.543 22 A N 0.012 122.819 122.820 -0.021 0.000 2.218 22 A HA 0.352 4.672 4.320 -0.001 0.000 0.209 22 A C 1.405 178.973 177.584 -0.026 0.000 1.168 22 A CA -0.342 51.681 52.037 -0.022 0.000 0.804 22 A CB -0.057 18.933 19.000 -0.017 0.000 0.834 22 A HN 0.314 nan 8.150 nan 0.000 0.482 23 R N -0.248 120.236 120.500 -0.028 0.000 2.698 23 R HA 0.152 4.492 4.340 -0.001 0.000 0.266 23 R C 0.778 177.051 176.300 -0.046 0.000 1.026 23 R CA 0.269 56.350 56.100 -0.032 0.000 1.102 23 R CB 0.327 30.608 30.300 -0.031 0.000 0.978 23 R HN 0.371 nan 8.270 nan 0.000 0.436 24 R N 1.505 121.974 120.500 -0.051 0.000 2.279 24 R HA 0.210 4.550 4.340 -0.001 0.000 0.195 24 R C 0.213 176.458 176.300 -0.092 0.000 0.905 24 R CA 0.154 56.206 56.100 -0.080 0.000 1.044 24 R CB 0.385 30.645 30.300 -0.067 0.000 1.056 24 R HN 0.388 nan 8.270 nan 0.000 0.535 25 L N 0.192 121.378 121.223 -0.062 0.000 2.387 25 L HA 0.293 4.632 4.340 -0.001 0.000 0.266 25 L C 1.192 178.031 176.870 -0.052 0.000 1.059 25 L CA -0.185 54.621 54.840 -0.057 0.000 0.801 25 L CB 1.682 43.718 42.059 -0.037 0.000 1.223 25 L HN 0.084 nan 8.230 nan 0.000 0.456 26 T N -3.297 111.228 114.554 -0.048 0.000 3.016 26 T HA 0.456 4.805 4.350 -0.001 0.000 0.271 26 T C 0.313 174.995 174.700 -0.030 0.000 0.968 26 T CA 0.162 62.238 62.100 -0.040 0.000 0.891 26 T CB 0.705 69.546 68.868 -0.045 0.000 1.149 26 T HN 0.806 nan 8.240 nan 0.000 0.524 27 G N 0.472 109.255 108.800 -0.028 0.000 2.488 27 G HA2 0.441 4.401 3.960 -0.001 0.000 0.301 27 G HA3 0.441 4.401 3.960 -0.001 0.000 0.301 27 G C -2.135 172.754 174.900 -0.018 0.000 1.339 27 G CA -0.762 44.325 45.100 -0.021 0.000 0.803 27 G HN 0.205 nan 8.290 nan 0.000 0.482 28 D N -0.586 119.807 120.400 -0.013 0.000 2.424 28 D HA 0.323 4.963 4.640 -0.001 0.000 0.244 28 D C 1.141 177.435 176.300 -0.009 0.000 1.134 28 D CA 0.059 54.053 54.000 -0.010 0.000 0.881 28 D CB 0.918 41.714 40.800 -0.008 0.000 1.191 28 D HN 0.179 nan 8.370 nan 0.000 0.445 29 Q N 1.930 121.727 119.800 -0.006 0.000 2.356 29 Q HA 0.005 4.345 4.340 -0.001 0.000 0.205 29 Q C 1.733 177.733 176.000 -0.001 0.000 0.901 29 Q CA 0.264 56.065 55.803 -0.003 0.000 0.938 29 Q CB 0.167 28.904 28.738 -0.001 0.000 1.081 29 Q HN 0.587 nan 8.270 nan 0.000 0.517 30 T N 1.740 116.293 114.554 -0.002 0.000 2.653 30 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 30 T C 1.875 176.574 174.700 -0.002 0.000 1.035 30 T CA 2.005 64.104 62.100 -0.001 0.000 1.154 30 T CB -0.179 68.688 68.868 -0.002 0.000 0.862 30 T HN 0.444 nan 8.240 nan 0.000 0.441 31 A N 1.339 124.157 122.820 -0.003 0.000 1.902 31 A HA 0.190 4.510 4.320 -0.001 0.000 0.217 31 A C 2.691 180.274 177.584 -0.002 0.000 1.181 31 A CA 1.881 53.916 52.037 -0.004 0.000 0.623 31 A CB -1.165 17.832 19.000 -0.004 0.000 0.818 31 A HN 0.535 nan 8.150 nan 0.000 0.443 32 A N -0.732 122.089 122.820 0.002 0.000 1.908 32 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 32 A C 2.095 179.685 177.584 0.010 0.000 1.181 32 A CA 1.768 53.810 52.037 0.008 0.000 0.627 32 A CB -0.579 18.427 19.000 0.011 0.000 0.818 32 A HN 0.476 nan 8.150 nan 0.000 0.445 33 L N -0.409 120.818 121.223 0.007 0.000 2.093 33 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 33 L C 2.556 179.423 176.870 -0.006 0.000 1.085 33 L CA 1.589 56.432 54.840 0.005 0.000 0.755 33 L CB -0.470 41.592 42.059 0.005 0.000 0.904 33 L HN 0.322 nan 8.230 nan 0.000 0.435 34 R N -0.611 119.884 120.500 -0.008 0.000 2.096 34 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 34 R C 1.281 177.568 176.300 -0.022 0.000 1.127 34 R CA 1.371 57.462 56.100 -0.015 0.000 0.968 34 R CB -0.333 29.959 30.300 -0.012 0.000 0.861 34 R HN 0.377 nan 8.270 nan 0.000 0.440 35 D N -0.448 119.943 120.400 -0.016 0.000 2.378 35 D HA -0.012 4.628 4.640 -0.001 0.000 0.227 35 D C 0.862 177.144 176.300 -0.031 0.000 1.012 35 D CA 0.768 54.756 54.000 -0.019 0.000 0.905 35 D CB 0.318 41.114 40.800 -0.006 0.000 0.895 35 D HN 0.031 nan 8.370 nan 0.000 0.532 36 S N -0.526 115.154 115.700 -0.033 0.000 2.524 36 S HA 0.195 4.664 4.470 -0.001 0.000 0.215 36 S C 0.842 175.386 174.600 -0.094 0.000 0.986 36 S CA -0.306 57.860 58.200 -0.058 0.000 0.911 36 S CB 0.903 64.095 63.200 -0.014 0.000 0.805 36 S HN 0.169 nan 8.310 nan 0.000 0.501 37 L N 2.223 123.399 121.223 -0.078 0.000 2.281 37 L HA 0.536 4.876 4.340 -0.001 0.000 0.285 37 L C 0.044 176.843 176.870 -0.118 0.000 1.074 37 L CA -0.203 54.583 54.840 -0.091 0.000 0.817 37 L CB 1.237 43.259 42.059 -0.062 0.000 1.168 37 L HN 0.042 nan 8.230 nan 0.000 0.434 38 S N 1.231 116.830 115.700 -0.168 0.000 2.592 38 S HA 0.259 4.729 4.470 -0.001 0.000 0.275 38 S C -0.412 173.994 174.600 -0.323 0.000 1.169 38 S CA -0.837 57.245 58.200 -0.196 0.000 0.958 38 S CB 1.179 64.269 63.200 -0.184 0.000 1.095 38 S HN 0.703 nan 8.310 nan 0.000 0.471 39 D N 2.943 123.166 120.400 -0.295 0.000 2.388 39 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 39 D C 0.582 176.706 176.300 -0.293 0.000 1.133 39 D CA -0.295 53.434 54.000 -0.452 0.000 0.831 39 D CB 0.163 40.852 40.800 -0.185 0.000 0.962 39 D HN 0.486 nan 8.370 nan 0.000 0.502 40 K N 1.276 121.558 120.400 -0.196 0.000 2.276 40 K HA 0.182 4.502 4.320 -0.001 0.000 0.259 40 K C -2.545 174.086 176.600 0.052 0.000 1.001 40 K CA -1.109 55.147 56.287 -0.053 0.000 0.927 40 K CB 0.426 32.890 32.500 -0.059 0.000 0.969 40 K HN -0.166 nan 8.250 nan 0.000 0.490 41 P HA 0.004 nan 4.420 nan 0.000 0.269 41 P C -1.371 175.986 177.300 0.095 0.000 1.217 41 P CA 0.036 63.224 63.100 0.147 0.000 0.783 41 P CB 0.615 32.352 31.700 0.061 0.000 0.898 42 A N 2.102 124.972 122.820 0.083 0.000 2.288 42 A HA 0.271 4.591 4.320 -0.001 0.000 0.320 42 A C 1.167 178.741 177.584 -0.017 0.000 1.217 42 A CA -0.434 51.620 52.037 0.028 0.000 0.840 42 A CB 0.375 19.394 19.000 0.032 0.000 1.179 42 A HN 0.562 nan 8.150 nan 0.000 0.504 43 K N 1.928 122.306 120.400 -0.037 0.000 2.076 43 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 43 K C 0.152 176.685 176.600 -0.112 0.000 1.051 43 K CA 0.992 57.252 56.287 -0.044 0.000 0.949 43 K CB -0.025 32.460 32.500 -0.025 0.000 0.726 43 K HN 0.840 nan 8.250 nan 0.000 0.443 44 N N -0.111 118.468 118.700 -0.202 0.000 2.453 44 N HA 0.389 5.129 4.740 -0.001 0.000 0.290 44 N C -0.959 174.377 175.510 -0.290 0.000 1.250 44 N CA -0.540 52.236 53.050 -0.456 0.000 0.815 44 N CB 2.067 39.961 38.487 -0.989 0.000 1.381 44 N HN -0.034 nan 8.380 nan 0.000 0.510 45 I N 1.194 121.575 120.570 -0.315 0.000 2.607 45 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 45 I C -0.964 175.012 176.117 -0.235 0.000 1.129 45 I CA -0.484 60.724 61.300 -0.154 0.000 1.042 45 I CB 2.341 40.353 38.000 0.019 0.000 1.242 45 I HN 0.273 nan 8.210 nan 0.000 0.421 46 I N 6.756 127.238 120.570 -0.147 0.000 2.410 46 I HA 0.380 4.550 4.170 -0.001 0.000 0.286 46 I C -0.763 175.260 176.117 -0.157 0.000 1.009 46 I CA -0.518 60.696 61.300 -0.144 0.000 1.111 46 I CB 2.072 40.065 38.000 -0.010 0.000 1.262 46 I HN 0.338 nan 8.210 nan 0.000 0.443 47 L N 7.151 128.232 121.223 -0.236 0.000 2.265 47 L HA 0.481 4.820 4.340 -0.001 0.000 0.289 47 L C -1.037 175.720 176.870 -0.187 0.000 1.033 47 L CA -0.719 54.004 54.840 -0.194 0.000 0.814 47 L CB 0.939 42.890 42.059 -0.181 0.000 1.203 47 L HN 0.436 nan 8.230 nan 0.000 0.423 48 L N 6.297 127.413 121.223 -0.179 0.000 2.282 48 L HA 0.475 4.815 4.340 -0.001 0.000 0.288 48 L C -0.038 176.703 176.870 -0.215 0.000 1.033 48 L CA -0.419 54.319 54.840 -0.170 0.000 0.807 48 L CB 1.659 43.629 42.059 -0.148 0.000 1.209 48 L HN 0.482 nan 8.230 nan 0.000 0.423 49 I N 2.631 123.084 120.570 -0.196 0.000 2.389 49 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 49 I C 0.700 176.719 176.117 -0.163 0.000 0.999 49 I CA -0.253 60.911 61.300 -0.228 0.000 1.129 49 I CB 1.824 39.686 38.000 -0.231 0.000 1.288 49 I HN 0.587 nan 8.210 nan 0.000 0.444 50 G N 4.924 113.617 108.800 -0.179 0.000 2.327 50 G HA2 0.124 4.084 3.960 -0.001 0.000 0.302 50 G HA3 0.124 4.084 3.960 -0.001 0.000 0.302 50 G C -0.203 174.601 174.900 -0.160 0.000 1.113 50 G CA -0.313 44.693 45.100 -0.157 0.000 0.921 50 G HN 0.587 nan 8.290 nan 0.000 0.425 51 D N 2.061 122.381 120.400 -0.133 0.000 2.346 51 D HA 0.316 4.956 4.640 -0.001 0.000 0.260 51 D C 1.436 177.628 176.300 -0.182 0.000 1.252 51 D CA 1.293 55.195 54.000 -0.164 0.000 0.895 51 D CB 0.741 41.483 40.800 -0.096 0.000 1.097 51 D HN 0.768 nan 8.370 nan 0.000 0.489 52 G N 4.259 112.848 108.800 -0.352 0.000 2.148 52 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 52 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 52 G C 0.690 175.560 174.900 -0.051 0.000 0.981 52 G CA 0.330 45.353 45.100 -0.128 0.000 0.670 52 G HN 0.572 nan 8.290 nan 0.000 0.528 53 M N 2.158 121.688 119.600 -0.116 0.000 3.436 53 M HA 0.444 4.924 4.480 -0.001 0.000 0.240 53 M C 1.111 177.380 176.300 -0.051 0.000 1.469 53 M CA 0.521 55.772 55.300 -0.081 0.000 1.622 53 M CB -0.734 31.797 32.600 -0.115 0.000 1.098 53 M HN 0.283 nan 8.290 nan 0.000 0.568 54 G N 1.289 110.090 108.800 0.001 0.000 2.588 54 G HA2 0.081 4.041 3.960 -0.001 0.000 0.281 54 G HA3 0.081 4.041 3.960 -0.001 0.000 0.281 54 G C 0.338 175.260 174.900 0.036 0.000 1.236 54 G CA -0.450 44.671 45.100 0.036 0.000 0.969 54 G HN 0.659 nan 8.290 nan 0.000 0.504 55 D N -0.591 119.840 120.400 0.052 0.000 2.190 55 D HA -0.176 4.464 4.640 -0.001 0.000 0.200 55 D C 2.417 178.745 176.300 0.047 0.000 0.992 55 D CA 1.683 55.712 54.000 0.048 0.000 0.854 55 D CB 0.121 40.953 40.800 0.053 0.000 0.936 55 D HN 0.291 nan 8.370 nan 0.000 0.462 56 S N 0.312 116.039 115.700 0.045 0.000 2.368 56 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 56 S C 1.777 176.394 174.600 0.029 0.000 1.029 56 S CA 1.144 59.362 58.200 0.031 0.000 0.988 56 S CB 0.089 63.301 63.200 0.020 0.000 0.838 56 S HN 0.083 nan 8.310 nan 0.000 0.462 57 E N 1.100 121.316 120.200 0.027 0.000 2.077 57 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 57 E C 1.892 178.524 176.600 0.055 0.000 0.989 57 E CA 1.167 57.580 56.400 0.022 0.000 0.800 57 E CB -0.277 29.422 29.700 -0.002 0.000 0.746 57 E HN 0.571 nan 8.360 nan 0.000 0.452 58 I N 0.463 121.071 120.570 0.064 0.000 2.226 58 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 58 I C 1.986 178.213 176.117 0.183 0.000 1.100 58 I CA 1.409 62.788 61.300 0.133 0.000 1.374 58 I CB -0.422 37.639 38.000 0.101 0.000 1.057 58 I HN 0.128 nan 8.210 nan 0.000 0.413 59 T N 0.667 115.283 114.554 0.104 0.000 2.821 59 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 59 T C 2.029 176.775 174.700 0.077 0.000 1.046 59 T CA 1.318 63.463 62.100 0.074 0.000 1.139 59 T CB -0.291 68.605 68.868 0.048 0.000 0.871 59 T HN 0.458 nan 8.240 nan 0.000 0.454 60 A N 1.463 124.334 122.820 0.085 0.000 1.897 60 A HA 0.342 4.662 4.320 -0.001 0.000 0.215 60 A C 2.672 180.350 177.584 0.157 0.000 1.181 60 A CA 1.482 53.576 52.037 0.095 0.000 0.620 60 A CB -1.096 17.942 19.000 0.063 0.000 0.821 60 A HN 0.485 nan 8.150 nan 0.000 0.443 61 A N -0.199 122.737 122.820 0.193 0.000 1.902 61 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 61 A C 2.270 180.049 177.584 0.325 0.000 1.181 61 A CA 1.754 53.979 52.037 0.313 0.000 0.623 61 A CB -0.519 18.687 19.000 0.342 0.000 0.818 61 A HN 0.537 nan 8.150 nan 0.000 0.443 62 R N -0.338 120.227 120.500 0.108 0.000 2.070 62 R HA -0.170 4.169 4.340 -0.001 0.000 0.233 62 R C 1.869 178.077 176.300 -0.152 0.000 1.137 62 R CA 1.763 57.623 56.100 -0.400 0.000 0.945 62 R CB -0.376 29.680 30.300 -0.407 0.000 0.845 62 R HN 0.522 nan 8.270 nan 0.000 0.430 63 N N 0.022 118.713 118.700 -0.014 0.000 2.061 63 N HA -0.237 4.502 4.740 -0.001 0.000 0.193 63 N C 1.485 177.030 175.510 0.057 0.000 1.030 63 N CA 1.533 54.594 53.050 0.017 0.000 0.856 63 N CB -0.651 37.868 38.487 0.054 0.000 1.023 63 N HN 0.339 nan 8.380 nan 0.000 0.424 64 Y N 0.827 121.153 120.300 0.044 0.000 2.133 64 Y HA -0.014 4.536 4.550 -0.000 0.000 0.287 64 Y C 2.257 178.214 175.900 0.096 0.000 1.134 64 Y CA 1.928 60.079 58.100 0.085 0.000 1.133 64 Y CB -0.405 38.149 38.460 0.157 0.000 0.987 64 Y HN 0.070 nan 8.280 nan 0.000 0.502 65 A N -0.495 122.507 122.820 0.303 0.000 1.975 65 A HA -0.006 4.314 4.320 -0.001 0.000 0.215 65 A C 1.767 179.377 177.584 0.043 0.000 1.170 65 A CA 1.522 53.709 52.037 0.249 0.000 0.656 65 A CB -0.181 19.105 19.000 0.478 0.000 0.821 65 A HN 0.531 nan 8.150 nan 0.000 0.449 66 E N -1.240 118.911 120.200 -0.082 0.000 2.539 66 E HA 0.337 4.687 4.350 -0.001 0.000 0.215 66 E C 0.709 177.247 176.600 -0.102 0.000 0.965 66 E CA 0.591 56.920 56.400 -0.119 0.000 1.019 66 E CB 0.592 30.141 29.700 -0.252 0.000 1.059 66 E HN 0.692 nan 8.360 nan 0.000 0.496 67 G N 1.200 109.942 108.800 -0.098 0.000 2.690 67 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.686 67 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.686 67 G C 0.766 175.625 174.900 -0.069 0.000 1.277 67 G CA -0.207 44.848 45.100 -0.075 0.000 0.799 67 G HN 0.187 nan 8.290 nan 0.000 0.613 68 A N 0.028 122.821 122.820 -0.045 0.000 1.986 68 A HA 0.244 4.564 4.320 -0.001 0.000 0.220 68 A C 2.521 180.085 177.584 -0.033 0.000 1.171 68 A CA 2.667 54.684 52.037 -0.033 0.000 0.640 68 A CB -0.429 18.559 19.000 -0.019 0.000 0.811 68 A HN 2.402 nan 8.150 nan 0.000 0.451 69 G N -1.150 107.631 108.800 -0.033 0.000 3.337 69 G HA2 0.439 4.399 3.960 -0.001 0.000 0.246 69 G HA3 0.439 4.399 3.960 -0.001 0.000 0.246 69 G C 0.647 175.535 174.900 -0.019 0.000 1.131 69 G CA 0.534 45.619 45.100 -0.024 0.000 0.773 69 G HN 0.717 nan 8.290 nan 0.000 0.544 70 G N -0.318 108.461 108.800 -0.035 0.000 2.621 70 G HA2 0.464 4.424 3.960 -0.001 0.000 0.271 70 G HA3 0.464 4.424 3.960 -0.001 0.000 0.271 70 G C -1.193 173.732 174.900 0.042 0.000 1.236 70 G CA -0.583 44.502 45.100 -0.025 0.000 0.958 70 G HN 0.162 nan 8.290 nan 0.000 0.512 71 F N -0.986 118.871 119.950 -0.155 0.000 2.581 71 F HA 0.630 5.156 4.527 -0.000 0.000 0.311 71 F C -1.706 174.044 175.800 -0.083 0.000 1.113 71 F CA -2.053 55.881 58.000 -0.109 0.000 0.935 71 F CB 1.738 40.715 39.000 -0.039 0.000 1.232 71 F HN 0.255 nan 8.300 nan 0.000 0.445 72 F N 5.704 125.363 119.950 -0.485 0.000 2.404 72 F HA 0.391 4.917 4.527 -0.000 0.000 0.358 72 F C 1.284 176.535 175.800 -0.914 0.000 1.120 72 F CA -0.539 57.181 58.000 -0.467 0.000 1.144 72 F CB 1.517 40.334 39.000 -0.304 0.000 1.133 72 F HN 0.543 nan 8.300 nan 0.000 0.495 73 K N 1.807 121.984 120.400 -0.371 0.000 2.362 73 K HA -0.049 4.270 4.320 -0.001 0.000 0.200 73 K C 1.850 178.286 176.600 -0.274 0.000 1.046 73 K CA 1.016 57.086 56.287 -0.362 0.000 0.952 73 K CB 0.066 32.529 32.500 -0.062 0.000 0.753 73 K HN 0.872 nan 8.250 nan 0.000 0.466 74 G N 0.852 109.517 108.800 -0.225 0.000 2.760 74 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.214 74 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.214 74 G C 1.390 176.169 174.900 -0.201 0.000 1.212 74 G CA -0.213 44.770 45.100 -0.195 0.000 0.858 74 G HN 0.023 nan 8.290 nan 0.000 0.611 75 I N 1.507 121.943 120.570 -0.223 0.000 2.264 75 I HA -0.124 4.046 4.170 -0.001 0.000 0.248 75 I C 1.410 177.473 176.117 -0.089 0.000 1.111 75 I CA 1.238 62.434 61.300 -0.174 0.000 1.382 75 I CB -0.048 37.799 38.000 -0.255 0.000 1.060 75 I HN 0.091 nan 8.210 nan 0.000 0.418 76 D N 0.553 120.879 120.400 -0.123 0.000 2.339 76 D HA 0.128 4.768 4.640 -0.001 0.000 0.217 76 D C 1.818 178.147 176.300 0.048 0.000 1.050 76 D CA 0.456 54.426 54.000 -0.049 0.000 0.856 76 D CB 0.485 41.260 40.800 -0.042 0.000 0.922 76 D HN 0.279 nan 8.370 nan 0.000 0.518 77 A N 0.367 123.149 122.820 -0.064 0.000 2.132 77 A HA 0.065 4.384 4.320 -0.001 0.000 0.213 77 A C 1.013 178.649 177.584 0.086 0.000 1.154 77 A CA -0.014 52.093 52.037 0.116 0.000 0.753 77 A CB 0.040 19.048 19.000 0.012 0.000 0.826 77 A HN 0.074 nan 8.150 nan 0.000 0.469 78 L N 1.204 122.452 121.223 0.040 0.000 2.513 78 L HA 0.074 4.413 4.340 -0.001 0.000 0.272 78 L C -1.197 175.732 176.870 0.099 0.000 1.187 78 L CA -0.428 54.452 54.840 0.067 0.000 0.895 78 L CB 0.022 42.102 42.059 0.035 0.000 1.147 78 L HN 0.221 nan 8.230 nan 0.000 0.483 79 P HA 0.010 nan 4.420 nan 0.000 0.230 79 P C 0.307 177.648 177.300 0.069 0.000 1.168 79 P CA 0.586 63.748 63.100 0.102 0.000 0.793 79 P CB 0.734 32.504 31.700 0.116 0.000 0.851 80 L N 1.206 122.465 121.223 0.060 0.000 2.265 80 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 80 L C 0.509 177.391 176.870 0.021 0.000 1.033 80 L CA -0.316 54.544 54.840 0.032 0.000 0.814 80 L CB 1.373 43.443 42.059 0.019 0.000 1.203 80 L HN -0.034 nan 8.230 nan 0.000 0.423 81 T N -0.291 114.273 114.554 0.017 0.000 2.916 81 T HA 0.936 5.286 4.350 -0.001 0.000 0.292 81 T C -0.088 174.616 174.700 0.006 0.000 1.064 81 T CA -0.575 61.527 62.100 0.004 0.000 1.011 81 T CB 2.609 71.486 68.868 0.015 0.000 1.152 81 T HN 0.694 nan 8.240 nan 0.000 0.510 82 G N -0.021 108.775 108.800 -0.007 0.000 2.650 82 G HA2 0.587 4.547 3.960 -0.001 0.000 0.310 82 G HA3 0.587 4.547 3.960 -0.001 0.000 0.310 82 G C -2.224 172.685 174.900 0.015 0.000 1.270 82 G CA -0.894 44.214 45.100 0.014 0.000 0.810 82 G HN 0.761 nan 8.290 nan 0.000 0.493 83 Q N -0.592 119.245 119.800 0.061 0.000 2.331 83 Q HA 0.616 4.956 4.340 -0.001 0.000 0.272 83 Q C -1.483 174.654 176.000 0.228 0.000 1.062 83 Q CA -0.816 55.053 55.803 0.110 0.000 0.806 83 Q CB 2.697 31.502 28.738 0.112 0.000 1.312 83 Q HN 0.754 nan 8.270 nan 0.000 0.431 84 Y N -1.502 118.855 120.300 0.094 0.000 2.545 84 Y HA 0.823 5.373 4.550 -0.001 0.000 0.348 84 Y C -0.581 175.392 175.900 0.121 0.000 1.002 84 Y CA -1.925 56.239 58.100 0.105 0.000 1.039 84 Y CB 0.433 38.955 38.460 0.105 0.000 1.271 84 Y HN 0.579 nan 8.280 nan 0.000 0.467 85 T N 0.028 114.617 114.554 0.058 0.000 2.909 85 T HA 0.468 4.817 4.350 -0.001 0.000 0.289 85 T C -0.547 173.980 174.700 -0.288 0.000 1.005 85 T CA -0.170 61.866 62.100 -0.106 0.000 1.084 85 T CB 0.459 69.369 68.868 0.071 0.000 0.975 85 T HN 0.960 nan 8.240 nan 0.000 0.509 86 H N -0.684 118.331 119.070 -0.091 0.000 2.750 86 H HA 0.311 4.866 4.556 -0.001 0.000 0.239 86 H C -0.429 174.841 175.328 -0.097 0.000 1.210 86 H CA -1.228 54.702 56.048 -0.197 0.000 0.936 86 H CB -1.372 28.322 29.762 -0.113 0.000 2.074 86 H HN 0.728 nan 8.280 nan 0.000 0.622 87 Y N 0.470 120.739 120.300 -0.052 0.000 2.578 87 Y HA 0.555 5.104 4.550 -0.001 0.000 0.339 87 Y C 0.417 176.299 175.900 -0.030 0.000 1.231 87 Y CA -0.747 57.336 58.100 -0.027 0.000 1.461 87 Y CB 0.446 38.857 38.460 -0.080 0.000 1.323 87 Y HN 0.340 nan 8.280 nan 0.000 0.590 88 A N 3.957 126.845 122.820 0.113 0.000 2.517 88 A HA 0.838 5.157 4.320 -0.001 0.000 0.280 88 A C -0.911 176.717 177.584 0.072 0.000 1.353 88 A CA -1.104 50.952 52.037 0.031 0.000 0.907 88 A CB 0.575 19.589 19.000 0.024 0.000 1.495 88 A HN 0.825 nan 8.150 nan 0.000 0.506 89 L N 0.353 121.597 121.223 0.035 0.000 2.370 89 L HA 0.369 4.709 4.340 -0.001 0.000 0.266 89 L C -0.168 176.719 176.870 0.028 0.000 1.002 89 L CA -0.913 53.944 54.840 0.027 0.000 0.818 89 L CB 1.740 43.815 42.059 0.026 0.000 1.325 89 L HN 0.776 nan 8.230 nan 0.000 0.418 90 N N 2.141 120.834 118.700 -0.010 0.000 2.470 90 N HA 0.008 4.748 4.740 -0.001 0.000 0.268 90 N C 0.577 176.071 175.510 -0.026 0.000 1.136 90 N CA 0.196 53.239 53.050 -0.013 0.000 0.961 90 N CB 1.501 39.967 38.487 -0.034 0.000 1.067 90 N HN 0.661 nan 8.380 nan 0.000 0.468 91 K N 3.811 124.181 120.400 -0.049 0.000 2.063 91 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 91 K C 1.303 177.814 176.600 -0.148 0.000 1.048 91 K CA 1.252 57.441 56.287 -0.165 0.000 0.928 91 K CB 0.215 32.457 32.500 -0.431 0.000 0.713 91 K HN 0.477 nan 8.250 nan 0.000 0.442 92 K N -0.315 120.019 120.400 -0.109 0.000 2.001 92 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 92 K C 2.318 178.888 176.600 -0.050 0.000 1.048 92 K CA 2.017 58.258 56.287 -0.077 0.000 0.932 92 K CB -0.500 31.965 32.500 -0.059 0.000 0.715 92 K HN 0.446 nan 8.250 nan 0.000 0.437 93 T N -3.107 111.423 114.554 -0.041 0.000 3.044 93 T HA 0.160 4.509 4.350 -0.001 0.000 0.255 93 T C 1.524 176.210 174.700 -0.023 0.000 1.073 93 T CA 0.973 63.058 62.100 -0.026 0.000 1.125 93 T CB 0.218 69.074 68.868 -0.021 0.000 0.908 93 T HN 0.373 nan 8.240 nan 0.000 0.480 94 G N 1.547 110.327 108.800 -0.034 0.000 2.179 94 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 94 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 94 G C 0.140 175.027 174.900 -0.021 0.000 0.977 94 G CA 0.164 45.248 45.100 -0.026 0.000 0.641 94 G HN 0.606 nan 8.290 nan 0.000 0.533 95 K N 0.651 121.030 120.400 -0.035 0.000 2.107 95 K HA 0.459 4.779 4.320 -0.001 0.000 0.251 95 K C -2.358 174.177 176.600 -0.109 0.000 1.012 95 K CA -1.983 54.268 56.287 -0.060 0.000 0.920 95 K CB 0.269 32.735 32.500 -0.057 0.000 1.033 95 K HN 0.048 nan 8.250 nan 0.000 0.478 96 P HA 0.015 nan 4.420 nan 0.000 0.271 96 P C -0.746 176.254 177.300 -0.501 0.000 1.218 96 P CA 0.159 63.047 63.100 -0.354 0.000 0.780 96 P CB 0.463 31.749 31.700 -0.691 0.000 0.901 97 D N 1.816 122.014 120.400 -0.336 0.000 2.453 97 D HA 0.121 4.761 4.640 -0.001 0.000 0.238 97 D C 0.289 176.440 176.300 -0.248 0.000 1.088 97 D CA -0.508 53.335 54.000 -0.263 0.000 0.854 97 D CB 0.448 41.208 40.800 -0.067 0.000 1.076 97 D HN 0.256 nan 8.370 nan 0.000 0.533 98 Y N 1.609 121.945 120.300 0.060 0.000 2.384 98 Y HA -0.048 4.502 4.550 -0.000 0.000 0.289 98 Y C 1.017 176.981 175.900 0.107 0.000 1.152 98 Y CA 0.453 58.596 58.100 0.071 0.000 1.258 98 Y CB 0.068 38.540 38.460 0.020 0.000 0.979 98 Y HN 0.142 nan 8.280 nan 0.000 0.549 99 V N 0.188 120.208 119.914 0.177 0.000 2.376 99 V HA 0.214 4.334 4.120 -0.001 0.000 0.287 99 V C 0.158 176.324 176.094 0.121 0.000 1.015 99 V CA -1.048 61.350 62.300 0.164 0.000 0.834 99 V CB 1.431 33.325 31.823 0.118 0.000 1.001 99 V HN 0.027 nan 8.190 nan 0.000 0.428 100 T N 3.508 118.167 114.554 0.175 0.000 2.904 100 T HA 0.293 4.643 4.350 -0.001 0.000 0.290 100 T C -0.072 174.707 174.700 0.132 0.000 1.018 100 T CA -0.484 61.699 62.100 0.139 0.000 1.075 100 T CB 0.832 69.811 68.868 0.186 0.000 0.986 100 T HN 0.939 nan 8.240 nan 0.000 0.523 101 D N 1.683 122.143 120.400 0.100 0.000 2.506 101 D HA 0.250 4.890 4.640 -0.001 0.000 0.272 101 D C 0.961 177.410 176.300 0.247 0.000 1.214 101 D CA -0.548 53.533 54.000 0.135 0.000 1.067 101 D CB 0.450 41.271 40.800 0.034 0.000 1.117 101 D HN 0.426 nan 8.370 nan 0.000 0.578 102 S N -0.747 115.132 115.700 0.299 0.000 2.436 102 S HA 0.050 4.520 4.470 -0.001 0.000 0.228 102 S C 1.832 176.465 174.600 0.056 0.000 1.014 102 S CA 0.662 59.007 58.200 0.242 0.000 0.950 102 S CB -0.269 63.082 63.200 0.253 0.000 0.784 102 S HN 0.645 nan 8.310 nan 0.000 0.504 103 A N 1.834 124.660 122.820 0.009 0.000 1.872 103 A HA 0.269 4.589 4.320 -0.001 0.000 0.214 103 A C 2.355 179.831 177.584 -0.180 0.000 1.187 103 A CA 1.400 53.379 52.037 -0.096 0.000 0.614 103 A CB -1.057 17.890 19.000 -0.088 0.000 0.826 103 A HN 0.496 nan 8.150 nan 0.000 0.442 104 A N 0.346 123.081 122.820 -0.141 0.000 1.930 104 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 104 A C 2.474 179.949 177.584 -0.181 0.000 1.175 104 A CA 2.215 54.146 52.037 -0.177 0.000 0.627 104 A CB -0.823 18.104 19.000 -0.122 0.000 0.815 104 A HN 0.821 nan 8.150 nan 0.000 0.443 105 S N 0.288 115.919 115.700 -0.114 0.000 2.371 105 S HA 0.095 4.565 4.470 -0.001 0.000 0.224 105 S C 2.168 176.515 174.600 -0.421 0.000 1.029 105 S CA 1.073 59.215 58.200 -0.097 0.000 0.978 105 S CB -0.799 62.464 63.200 0.104 0.000 0.833 105 S HN 0.853 nan 8.310 nan 0.000 0.466 106 A N 1.833 124.240 122.820 -0.689 0.000 1.940 106 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 106 A C 2.372 179.277 177.584 -1.132 0.000 1.176 106 A CA 2.175 53.323 52.037 -1.481 0.000 0.631 106 A CB -1.666 16.867 19.000 -0.779 0.000 0.814 106 A HN 0.543 nan 8.150 nan 0.000 0.446 107 T N -0.156 114.029 114.554 -0.614 0.000 2.867 107 T HA 0.086 4.436 4.350 -0.001 0.000 0.268 107 T C 2.163 176.616 174.700 -0.412 0.000 1.057 107 T CA 1.238 63.069 62.100 -0.448 0.000 1.136 107 T CB -0.325 68.346 68.868 -0.327 0.000 0.874 107 T HN 0.605 nan 8.240 nan 0.000 0.466 108 A N 1.491 124.089 122.820 -0.370 0.000 1.858 108 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 108 A C 2.128 179.656 177.584 -0.093 0.000 1.190 108 A CA 1.751 53.655 52.037 -0.221 0.000 0.617 108 A CB -1.069 17.843 19.000 -0.148 0.000 0.827 108 A HN 0.841 nan 8.150 nan 0.000 0.443 109 W N 1.018 122.316 121.300 -0.003 0.000 2.584 109 W HA 0.053 4.712 4.660 -0.000 0.000 0.264 109 W C 1.785 178.391 176.519 0.145 0.000 1.264 109 W CA 1.225 58.632 57.345 0.103 0.000 1.306 109 W CB -0.917 28.632 29.460 0.148 0.000 1.110 109 W HN 0.335 nan 8.180 nan 0.000 0.606 110 S N -0.344 115.227 115.700 -0.215 0.000 2.528 110 S HA 0.013 4.483 4.470 -0.001 0.000 0.219 110 S C 1.438 175.994 174.600 -0.073 0.000 0.985 110 S CA 0.995 59.181 58.200 -0.023 0.000 0.914 110 S CB -0.837 62.249 63.200 -0.190 0.000 0.776 110 S HN 0.401 nan 8.310 nan 0.000 0.526 111 T N -4.335 109.947 114.554 -0.453 0.000 2.966 111 T HA 0.533 4.882 4.350 -0.001 0.000 0.254 111 T C 1.481 175.150 174.700 -1.719 0.000 0.961 111 T CA 0.626 62.189 62.100 -0.895 0.000 0.915 111 T CB 0.090 68.690 68.868 -0.447 0.000 1.186 111 T HN 1.195 nan 8.240 nan 0.000 0.505 112 G N 0.844 109.006 108.800 -1.064 0.000 2.132 112 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.234 112 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.234 112 G C -0.038 174.706 174.900 -0.260 0.000 0.989 112 G CA 0.047 44.800 45.100 -0.578 0.000 0.676 112 G HN 1.262 nan 8.290 nan 0.000 0.522 113 V N 0.460 120.164 119.914 -0.349 0.000 2.588 113 V HA 0.693 4.813 4.120 -0.001 0.000 0.304 113 V C 0.114 176.066 176.094 -0.237 0.000 1.042 113 V CA -1.308 60.821 62.300 -0.284 0.000 0.877 113 V CB 1.596 33.132 31.823 -0.478 0.000 0.996 113 V HN 0.193 nan 8.190 nan 0.000 0.425 114 K N 3.065 123.362 120.400 -0.173 0.000 2.276 114 K HA 0.425 4.744 4.320 -0.001 0.000 0.259 114 K C -0.016 176.501 176.600 -0.139 0.000 1.001 114 K CA 0.163 56.353 56.287 -0.161 0.000 0.927 114 K CB 1.287 33.714 32.500 -0.122 0.000 0.969 114 K HN 0.893 nan 8.250 nan 0.000 0.490 115 T N 0.049 114.524 114.554 -0.131 0.000 2.671 115 T HA 0.419 4.769 4.350 -0.001 0.000 0.300 115 T C -1.456 173.203 174.700 -0.068 0.000 1.238 115 T CA -0.767 61.266 62.100 -0.111 0.000 1.020 115 T CB 0.301 69.044 68.868 -0.209 0.000 1.503 115 T HN 0.399 nan 8.240 nan 0.000 0.497 116 Y N 1.020 121.277 120.300 -0.072 0.000 2.301 116 Y HA 0.656 5.205 4.550 -0.001 0.000 0.328 116 Y C 0.507 176.382 175.900 -0.042 0.000 1.242 116 Y CA -1.395 56.672 58.100 -0.055 0.000 1.323 116 Y CB -0.085 38.342 38.460 -0.054 0.000 1.266 116 Y HN 0.360 nan 8.280 nan 0.000 0.527 117 N N 1.151 119.886 118.700 0.058 0.000 2.454 117 N HA 0.271 5.011 4.740 -0.001 0.000 0.260 117 N C 1.086 176.588 175.510 -0.013 0.000 1.218 117 N CA 1.350 54.397 53.050 -0.005 0.000 0.904 117 N CB 0.841 39.347 38.487 0.032 0.000 1.065 117 N HN 1.115 nan 8.380 nan 0.000 0.462 118 G N -0.281 108.465 108.800 -0.090 0.000 2.194 118 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.236 118 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.236 118 G C 0.165 174.955 174.900 -0.185 0.000 0.987 118 G CA 0.190 45.252 45.100 -0.064 0.000 0.635 118 G HN 0.899 nan 8.290 nan 0.000 0.520 119 A N 0.094 122.618 122.820 -0.495 0.000 2.304 119 A HA 0.841 5.161 4.320 -0.001 0.000 0.301 119 A C -0.099 177.283 177.584 -0.336 0.000 1.132 119 A CA -0.150 51.523 52.037 -0.606 0.000 0.819 119 A CB 0.806 19.016 19.000 -1.316 0.000 1.094 119 A HN 0.873 nan 8.150 nan 0.000 0.492 120 L N 1.740 122.827 121.223 -0.226 0.000 2.441 120 L HA 0.516 4.855 4.340 -0.001 0.000 0.270 120 L C 1.043 177.811 176.870 -0.169 0.000 0.973 120 L CA 0.150 54.871 54.840 -0.198 0.000 0.842 120 L CB 1.767 43.733 42.059 -0.155 0.000 1.239 120 L HN 1.259 nan 8.230 nan 0.000 0.406 121 G N 2.739 111.422 108.800 -0.194 0.000 2.166 121 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 121 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 121 G C -0.029 174.972 174.900 0.168 0.000 0.986 121 G CA 0.538 45.577 45.100 -0.101 0.000 0.683 121 G HN 0.642 nan 8.290 nan 0.000 0.527 122 V N -2.760 117.191 119.914 0.062 0.000 3.126 122 V HA 0.917 5.037 4.120 -0.001 0.000 0.314 122 V C 0.153 176.301 176.094 0.090 0.000 1.138 122 V CA -0.472 61.914 62.300 0.143 0.000 1.034 122 V CB 2.047 33.946 31.823 0.126 0.000 1.075 122 V HN 0.344 nan 8.190 nan 0.000 0.442 123 D N 0.869 121.379 120.400 0.183 0.000 2.567 123 D HA 0.322 4.961 4.640 -0.001 0.000 0.275 123 D C 1.265 177.647 176.300 0.138 0.000 1.195 123 D CA -0.213 53.845 54.000 0.098 0.000 1.087 123 D CB 0.515 41.386 40.800 0.117 0.000 1.165 123 D HN 0.731 nan 8.370 nan 0.000 0.609 124 I N -2.882 117.688 120.570 -0.000 0.000 3.001 124 I HA -0.062 4.108 4.170 -0.001 0.000 0.268 124 I C 0.834 176.828 176.117 -0.204 0.000 1.267 124 I CA 0.779 62.048 61.300 -0.052 0.000 1.472 124 I CB -0.576 37.285 38.000 -0.232 0.000 1.089 124 I HN 0.209 nan 8.210 nan 0.000 0.468 125 H N 2.044 121.178 119.070 0.106 0.000 2.539 125 H HA 0.205 4.761 4.556 -0.000 0.000 0.269 125 H C 0.114 175.487 175.328 0.075 0.000 0.980 125 H CA 0.279 56.366 56.048 0.064 0.000 1.152 125 H CB 0.011 29.807 29.762 0.056 0.000 1.407 125 H HN 0.534 nan 8.280 nan 0.000 0.564 126 E N 0.297 120.613 120.200 0.193 0.000 2.868 126 E HA -0.191 4.159 4.350 -0.001 0.000 0.278 126 E C 0.264 176.943 176.600 0.131 0.000 1.009 126 E CA 0.322 56.828 56.400 0.177 0.000 0.856 126 E CB -1.053 28.727 29.700 0.133 0.000 1.428 126 E HN 0.390 nan 8.360 nan 0.000 0.423 127 K N 1.633 122.122 120.400 0.147 0.000 2.172 127 K HA 0.172 4.492 4.320 -0.001 0.000 0.276 127 K C -0.254 176.352 176.600 0.010 0.000 1.013 127 K CA -0.573 55.742 56.287 0.048 0.000 0.913 127 K CB 0.824 33.348 32.500 0.040 0.000 1.055 127 K HN -0.144 nan 8.250 nan 0.000 0.461 128 D N 2.301 122.632 120.400 -0.116 0.000 2.362 128 D HA 0.176 4.815 4.640 -0.001 0.000 0.242 128 D C -0.379 175.724 176.300 -0.329 0.000 1.132 128 D CA 0.424 54.332 54.000 -0.154 0.000 0.907 128 D CB 0.547 41.140 40.800 -0.345 0.000 1.195 128 D HN 0.432 nan 8.370 nan 0.000 0.429 129 H N 0.029 119.087 119.070 -0.019 0.000 2.865 129 H HA 0.282 4.838 4.556 -0.000 0.000 0.362 129 H C -2.380 172.982 175.328 0.057 0.000 1.114 129 H CA -1.489 54.547 56.048 -0.020 0.000 1.208 129 H CB 2.018 31.746 29.762 -0.056 0.000 1.727 129 H HN 0.058 nan 8.280 nan 0.000 0.534 130 P HA -0.028 nan 4.420 nan 0.000 0.268 130 P C 0.237 177.619 177.300 0.138 0.000 1.204 130 P CA 0.061 63.239 63.100 0.130 0.000 0.768 130 P CB 0.582 32.331 31.700 0.082 0.000 0.842 131 T N -0.106 114.527 114.554 0.133 0.000 2.874 131 T HA 0.216 4.565 4.350 -0.001 0.000 0.281 131 T C 1.140 175.891 174.700 0.085 0.000 0.994 131 T CA -0.571 61.570 62.100 0.068 0.000 1.015 131 T CB 0.417 69.276 68.868 -0.016 0.000 1.028 131 T HN 0.179 nan 8.240 nan 0.000 0.523 132 I N 1.019 121.637 120.570 0.081 0.000 2.423 132 I HA -0.029 4.140 4.170 -0.001 0.000 0.254 132 I C 2.002 177.883 176.117 -0.393 0.000 1.151 132 I CA 1.135 62.336 61.300 -0.165 0.000 1.421 132 I CB -0.512 37.295 38.000 -0.321 0.000 1.079 132 I HN 0.785 nan 8.210 nan 0.000 0.431 133 L N 0.017 121.049 121.223 -0.318 0.000 2.023 133 L HA -0.188 4.152 4.340 -0.001 0.000 0.205 133 L C 2.400 179.222 176.870 -0.080 0.000 1.073 133 L CA 1.568 56.270 54.840 -0.231 0.000 0.745 133 L CB -0.480 41.557 42.059 -0.036 0.000 0.900 133 L HN 0.223 nan 8.230 nan 0.000 0.435 134 E N -0.413 119.775 120.200 -0.021 0.000 2.118 134 E HA -0.280 4.069 4.350 -0.001 0.000 0.195 134 E C 2.154 178.756 176.600 0.003 0.000 0.992 134 E CA 1.848 58.261 56.400 0.022 0.000 0.804 134 E CB -0.193 29.546 29.700 0.065 0.000 0.741 134 E HN 0.566 nan 8.360 nan 0.000 0.458 135 M N 0.290 119.879 119.600 -0.019 0.000 2.132 135 M HA -0.092 4.388 4.480 -0.001 0.000 0.263 135 M C 2.534 178.808 176.300 -0.044 0.000 1.065 135 M CA 1.344 56.628 55.300 -0.026 0.000 1.122 135 M CB -0.192 32.388 32.600 -0.034 0.000 1.365 135 M HN 0.113 nan 8.290 nan 0.000 0.411 136 A N 0.626 123.396 122.820 -0.084 0.000 1.908 136 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 136 A C 2.138 179.730 177.584 0.014 0.000 1.181 136 A CA 2.136 54.148 52.037 -0.041 0.000 0.627 136 A CB -0.681 18.291 19.000 -0.047 0.000 0.818 136 A HN 0.461 nan 8.150 nan 0.000 0.445 137 K N -0.303 120.108 120.400 0.018 0.000 2.026 137 K HA -0.057 4.262 4.320 -0.001 0.000 0.208 137 K C 2.087 178.703 176.600 0.027 0.000 1.048 137 K CA 1.285 57.595 56.287 0.038 0.000 0.929 137 K CB -0.370 32.155 32.500 0.041 0.000 0.713 137 K HN 0.341 nan 8.250 nan 0.000 0.439 138 A N 0.694 123.524 122.820 0.017 0.000 2.024 138 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 138 A C 2.168 179.760 177.584 0.014 0.000 1.164 138 A CA 1.803 53.849 52.037 0.015 0.000 0.643 138 A CB -0.653 18.354 19.000 0.012 0.000 0.806 138 A HN 0.481 nan 8.150 nan 0.000 0.451 139 A N -2.208 120.619 122.820 0.012 0.000 2.208 139 A HA 0.413 4.732 4.320 -0.001 0.000 0.209 139 A C 1.793 179.390 177.584 0.022 0.000 1.161 139 A CA 1.246 53.290 52.037 0.012 0.000 0.782 139 A CB -0.674 18.328 19.000 0.003 0.000 0.816 139 A HN 1.838 nan 8.150 nan 0.000 0.477 140 G N -2.070 106.748 108.800 0.030 0.000 2.176 140 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.232 140 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.232 140 G C -0.041 174.891 174.900 0.054 0.000 0.986 140 G CA 0.145 45.267 45.100 0.037 0.000 0.643 140 G HN 0.334 nan 8.290 nan 0.000 0.522 141 L N 1.264 122.527 121.223 0.067 0.000 2.439 141 L HA 0.764 5.104 4.340 -0.001 0.000 0.261 141 L C 1.165 178.113 176.870 0.130 0.000 1.153 141 L CA 0.453 55.358 54.840 0.107 0.000 0.808 141 L CB 1.048 43.179 42.059 0.121 0.000 1.126 141 L HN 0.460 nan 8.230 nan 0.000 0.460 142 A N 0.541 123.465 122.820 0.174 0.000 2.351 142 A HA 0.648 4.968 4.320 -0.001 0.000 0.257 142 A C -0.108 177.607 177.584 0.219 0.000 1.087 142 A CA 0.009 52.137 52.037 0.151 0.000 0.798 142 A CB 0.171 19.233 19.000 0.104 0.000 1.033 142 A HN 0.730 nan 8.150 nan 0.000 0.488 143 T N -1.280 113.377 114.554 0.171 0.000 2.912 143 T HA 0.743 5.093 4.350 -0.001 0.000 0.299 143 T C -0.282 174.513 174.700 0.157 0.000 1.052 143 T CA -0.029 62.215 62.100 0.240 0.000 0.996 143 T CB 1.768 70.769 68.868 0.222 0.000 1.070 143 T HN 1.564 nan 8.240 nan 0.000 0.465 144 G N 0.887 109.790 108.800 0.171 0.000 2.620 144 G HA2 0.591 4.551 3.960 -0.001 0.000 0.301 144 G HA3 0.591 4.551 3.960 -0.001 0.000 0.301 144 G C -1.676 173.286 174.900 0.104 0.000 1.347 144 G CA -0.862 44.285 45.100 0.077 0.000 0.971 144 G HN 0.808 nan 8.290 nan 0.000 0.488 145 N N 0.732 119.482 118.700 0.083 0.000 2.558 145 N HA 0.460 5.199 4.740 -0.001 0.000 0.285 145 N C -1.382 174.166 175.510 0.064 0.000 1.112 145 N CA -0.273 52.836 53.050 0.098 0.000 0.857 145 N CB 1.931 40.489 38.487 0.119 0.000 1.376 145 N HN 0.290 nan 8.380 nan 0.000 0.526 146 V N 1.445 121.387 119.914 0.046 0.000 2.628 146 V HA 0.828 4.947 4.120 -0.001 0.000 0.306 146 V C -0.200 175.922 176.094 0.046 0.000 1.045 146 V CA -0.580 61.745 62.300 0.042 0.000 0.905 146 V CB 1.617 33.447 31.823 0.011 0.000 0.997 146 V HN 0.701 nan 8.190 nan 0.000 0.436 147 S N 1.509 117.245 115.700 0.060 0.000 2.552 147 S HA 0.390 4.859 4.470 -0.001 0.000 0.272 147 S C 0.525 175.167 174.600 0.070 0.000 1.150 147 S CA 0.223 58.458 58.200 0.059 0.000 0.849 147 S CB 2.102 65.346 63.200 0.072 0.000 1.113 147 S HN 1.018 nan 8.310 nan 0.000 0.458 148 T N 0.580 115.171 114.554 0.061 0.000 3.081 148 T HA 0.533 4.883 4.350 -0.001 0.000 0.250 148 T C 0.875 175.629 174.700 0.090 0.000 1.100 148 T CA 0.486 62.625 62.100 0.065 0.000 1.038 148 T CB -0.106 68.784 68.868 0.036 0.000 0.962 148 T HN 0.896 nan 8.240 nan 0.000 0.516 149 A N 2.192 125.079 122.820 0.111 0.000 2.240 149 A HA 0.533 4.853 4.320 -0.001 0.000 0.292 149 A C 0.412 178.048 177.584 0.087 0.000 1.121 149 A CA -0.911 51.204 52.037 0.131 0.000 0.851 149 A CB 0.324 19.438 19.000 0.190 0.000 1.167 149 A HN 0.640 nan 8.150 nan 0.000 0.503 150 E N -0.081 120.164 120.200 0.076 0.000 2.373 150 E HA 0.188 4.537 4.350 -0.001 0.000 0.267 150 E C -0.160 176.446 176.600 0.010 0.000 1.032 150 E CA -0.439 55.992 56.400 0.051 0.000 0.889 150 E CB 0.487 30.231 29.700 0.073 0.000 0.984 150 E HN 0.511 nan 8.360 nan 0.000 0.425 151 L N 1.626 122.852 121.223 0.005 0.000 2.450 151 L HA -0.214 4.126 4.340 -0.001 0.000 0.224 151 L C 1.736 178.532 176.870 -0.124 0.000 1.149 151 L CA 1.050 55.879 54.840 -0.018 0.000 0.816 151 L CB -0.346 41.735 42.059 0.036 0.000 0.932 151 L HN 0.549 nan 8.230 nan 0.000 0.449 152 Q N -1.104 118.525 119.800 -0.285 0.000 2.360 152 Q HA 0.036 4.376 4.340 -0.001 0.000 0.202 152 Q C 0.324 175.994 176.000 -0.549 0.000 0.915 152 Q CA 0.090 55.533 55.803 -0.601 0.000 0.943 152 Q CB -0.050 27.929 28.738 -1.264 0.000 1.064 152 Q HN 0.253 nan 8.270 nan 0.000 0.511 153 D N -0.607 119.662 120.400 -0.218 0.000 2.368 153 D HA 0.165 4.804 4.640 -0.001 0.000 0.240 153 D C 0.963 177.261 176.300 -0.004 0.000 1.169 153 D CA 0.512 54.514 54.000 0.004 0.000 0.906 153 D CB 0.894 41.769 40.800 0.126 0.000 1.187 153 D HN 0.116 nan 8.370 nan 0.000 0.435 154 A N 1.791 124.642 122.820 0.051 0.000 1.903 154 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 154 A C 2.104 179.679 177.584 -0.015 0.000 1.191 154 A CA 2.573 54.614 52.037 0.006 0.000 0.638 154 A CB -1.096 17.919 19.000 0.026 0.000 0.823 154 A HN 0.715 nan 8.150 nan 0.000 0.451 155 T N 0.341 114.926 114.554 0.051 0.000 2.652 155 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 155 T C -0.193 174.563 174.700 0.093 0.000 1.039 155 T CA 1.761 63.923 62.100 0.103 0.000 1.153 155 T CB -1.137 67.847 68.868 0.194 0.000 0.863 155 T HN 0.567 nan 8.240 nan 0.000 0.428 156 P HA 0.287 nan 4.420 nan 0.000 0.230 156 P C 1.381 178.682 177.300 0.001 0.000 1.168 156 P CA 0.766 63.903 63.100 0.063 0.000 0.793 156 P CB -0.098 31.638 31.700 0.059 0.000 0.851 157 A N 1.270 124.062 122.820 -0.048 0.000 1.933 157 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 157 A C 2.435 179.941 177.584 -0.130 0.000 1.175 157 A CA 1.973 53.950 52.037 -0.100 0.000 0.628 157 A CB -1.559 17.365 19.000 -0.127 0.000 0.814 157 A HN 0.208 nan 8.150 nan 0.000 0.444 158 A N -0.522 122.212 122.820 -0.144 0.000 2.076 158 A HA 0.004 4.323 4.320 -0.001 0.000 0.220 158 A C 1.987 179.448 177.584 -0.204 0.000 1.160 158 A CA 1.383 53.288 52.037 -0.219 0.000 0.653 158 A CB -0.518 18.306 19.000 -0.293 0.000 0.801 158 A HN 0.499 nan 8.150 nan 0.000 0.455 159 L N -0.883 120.281 121.223 -0.097 0.000 2.418 159 L HA -0.013 4.327 4.340 -0.001 0.000 0.218 159 L C 1.679 178.509 176.870 -0.067 0.000 1.125 159 L CA 0.931 55.746 54.840 -0.041 0.000 0.835 159 L CB 0.223 42.335 42.059 0.087 0.000 0.953 159 L HN 0.417 nan 8.230 nan 0.000 0.454 160 V N -5.498 114.355 119.914 -0.103 0.000 3.382 160 V HA 0.591 4.710 4.120 -0.001 0.000 0.296 160 V C 0.337 176.356 176.094 -0.125 0.000 1.529 160 V CA -0.086 62.168 62.300 -0.076 0.000 1.048 160 V CB 0.086 31.904 31.823 -0.008 0.000 0.878 160 V HN 0.061 nan 8.190 nan 0.000 0.442 161 A N 0.105 122.772 122.820 -0.254 0.000 2.413 161 A HA 0.889 5.208 4.320 -0.001 0.000 0.307 161 A C -1.017 176.313 177.584 -0.423 0.000 1.087 161 A CA -0.504 51.408 52.037 -0.209 0.000 0.750 161 A CB 1.223 20.148 19.000 -0.124 0.000 1.296 161 A HN 0.526 nan 8.150 nan 0.000 0.423 162 H N 1.153 120.203 119.070 -0.033 0.000 3.036 162 H HA 0.486 5.042 4.556 -0.000 0.000 0.295 162 H C -1.100 174.217 175.328 -0.018 0.000 1.124 162 H CA -0.301 55.728 56.048 -0.030 0.000 1.507 162 H CB 1.200 30.949 29.762 -0.021 0.000 1.591 162 H HN 0.699 nan 8.280 nan 0.000 0.510 163 V N -0.193 119.753 119.914 0.053 0.000 3.007 163 V HA 0.337 4.457 4.120 -0.001 0.000 0.311 163 V C 1.237 177.360 176.094 0.049 0.000 1.120 163 V CA -0.838 61.493 62.300 0.050 0.000 0.980 163 V CB 1.791 33.631 31.823 0.029 0.000 1.033 163 V HN 0.676 nan 8.190 nan 0.000 0.429 164 T N -1.346 113.258 114.554 0.084 0.000 3.007 164 T HA 0.079 4.429 4.350 -0.001 0.000 0.270 164 T C 0.787 175.577 174.700 0.150 0.000 1.107 164 T CA 1.164 63.354 62.100 0.149 0.000 1.118 164 T CB -0.131 68.828 68.868 0.152 0.000 0.889 164 T HN 1.154 nan 8.240 nan 0.000 0.506 165 S N 0.488 116.236 115.700 0.081 0.000 2.572 165 S HA 0.395 4.865 4.470 -0.001 0.000 0.274 165 S C 0.901 175.529 174.600 0.048 0.000 1.150 165 S CA -1.078 57.163 58.200 0.069 0.000 0.944 165 S CB 1.506 64.751 63.200 0.076 0.000 1.071 165 S HN 0.473 nan 8.310 nan 0.000 0.479 166 R N 3.239 123.763 120.500 0.039 0.000 2.241 166 R HA 0.021 4.361 4.340 -0.001 0.000 0.224 166 R C 0.880 177.280 176.300 0.167 0.000 1.101 166 R CA 1.204 57.346 56.100 0.070 0.000 0.995 166 R CB -0.417 29.916 30.300 0.055 0.000 0.870 166 R HN 0.497 nan 8.270 nan 0.000 0.463 167 K N 0.395 120.859 120.400 0.106 0.000 2.486 167 K HA 0.084 4.404 4.320 -0.001 0.000 0.194 167 K C 0.196 176.869 176.600 0.122 0.000 1.033 167 K CA 0.255 56.580 56.287 0.062 0.000 1.004 167 K CB 0.270 32.751 32.500 -0.031 0.000 0.798 167 K HN 0.133 nan 8.250 nan 0.000 0.495 168 c N 2.591 121.280 118.600 0.148 0.000 3.424 168 c HA 0.126 4.696 4.570 -0.001 0.000 0.577 168 c C 1.336 175.530 174.090 0.174 0.000 1.086 168 c CA -0.857 55.543 56.329 0.119 0.000 1.153 168 c CB -2.368 40.181 42.510 0.065 0.000 1.411 168 c HN 0.357 nan 8.230 nan 0.000 0.636 169 Y N 1.885 122.159 120.300 -0.043 0.000 2.014 169 Y HA 0.030 4.580 4.550 -0.001 0.000 0.270 169 Y C 1.915 177.756 175.900 -0.098 0.000 1.145 169 Y CA 1.962 60.024 58.100 -0.065 0.000 1.106 169 Y CB -0.789 37.639 38.460 -0.054 0.000 0.968 169 Y HN 0.512 nan 8.280 nan 0.000 0.484 170 G N -3.361 105.495 108.800 0.092 0.000 3.015 170 G HA2 0.387 4.346 3.960 -0.001 0.000 0.281 170 G HA3 0.387 4.346 3.960 -0.001 0.000 0.281 170 G C -2.150 172.750 174.900 -0.001 0.000 1.386 170 G CA -1.086 44.005 45.100 -0.015 0.000 0.959 170 G HN -0.159 nan 8.290 nan 0.000 0.522 171 P HA -0.245 nan 4.420 nan 0.000 0.219 171 P C 2.327 179.629 177.300 0.003 0.000 1.161 171 P CA 3.020 66.117 63.100 -0.004 0.000 0.909 171 P CB 0.109 31.805 31.700 -0.005 0.000 0.793 172 S N -1.124 114.577 115.700 0.002 0.000 2.383 172 S HA -0.077 4.393 4.470 -0.001 0.000 0.227 172 S C 2.100 176.699 174.600 -0.001 0.000 1.026 172 S CA 1.161 59.361 58.200 -0.000 0.000 0.981 172 S CB -1.408 61.790 63.200 -0.003 0.000 0.818 172 S HN 0.154 nan 8.310 nan 0.000 0.472 173 A N 1.719 124.541 122.820 0.002 0.000 1.929 173 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 173 A C 2.368 179.957 177.584 0.009 0.000 1.176 173 A CA 1.708 53.743 52.037 -0.003 0.000 0.628 173 A CB -1.445 17.549 19.000 -0.011 0.000 0.816 173 A HN 0.532 nan 8.150 nan 0.000 0.444 174 T N 0.299 114.864 114.554 0.019 0.000 2.708 174 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 174 T C 2.217 176.926 174.700 0.014 0.000 1.037 174 T CA 1.733 63.845 62.100 0.021 0.000 1.146 174 T CB -0.357 68.522 68.868 0.019 0.000 0.865 174 T HN 0.474 nan 8.240 nan 0.000 0.435 175 S N 1.578 117.284 115.700 0.009 0.000 2.387 175 S HA -0.176 4.293 4.470 -0.001 0.000 0.230 175 S C 2.051 176.654 174.600 0.005 0.000 1.035 175 S CA 1.614 59.818 58.200 0.007 0.000 1.014 175 S CB -0.301 62.901 63.200 0.004 0.000 0.836 175 S HN 0.846 nan 8.310 nan 0.000 0.466 176 E N -0.633 119.569 120.200 0.003 0.000 2.460 176 E HA 0.144 4.494 4.350 -0.001 0.000 0.200 176 E C 1.345 177.946 176.600 0.002 0.000 1.011 176 E CA 0.065 56.465 56.400 -0.000 0.000 0.912 176 E CB 0.186 29.883 29.700 -0.005 0.000 0.953 176 E HN 0.127 nan 8.360 nan 0.000 0.494 177 K N 0.145 120.549 120.400 0.007 0.000 2.365 177 K HA 0.223 4.543 4.320 -0.001 0.000 0.195 177 K C 0.218 176.831 176.600 0.023 0.000 1.079 177 K CA 0.290 56.584 56.287 0.012 0.000 0.979 177 K CB 0.923 33.430 32.500 0.011 0.000 0.929 177 K HN 0.072 nan 8.250 nan 0.000 0.523 178 c N 2.505 121.119 118.600 0.024 0.000 3.401 178 c HA 0.304 4.873 4.570 -0.001 0.000 0.204 178 c C -1.826 172.278 174.090 0.023 0.000 1.522 178 c CA -1.178 55.169 56.329 0.030 0.000 1.409 178 c CB 0.662 43.194 42.510 0.037 0.000 1.967 178 c HN 0.150 nan 8.230 nan 0.000 0.496 179 P HA -0.105 nan 4.420 nan 0.000 0.216 179 P C 1.673 178.981 177.300 0.013 0.000 1.150 179 P CA 1.694 64.801 63.100 0.012 0.000 0.843 179 P CB 0.150 31.855 31.700 0.008 0.000 0.787 180 G N -1.518 107.292 108.800 0.017 0.000 2.679 180 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.212 180 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.212 180 G C 1.118 176.030 174.900 0.020 0.000 1.137 180 G CA 0.373 45.483 45.100 0.017 0.000 0.787 180 G HN 0.332 nan 8.290 nan 0.000 0.534 181 N N -0.257 118.458 118.700 0.024 0.000 2.250 181 N HA 0.301 5.041 4.740 -0.001 0.000 0.190 181 N C 0.985 176.509 175.510 0.022 0.000 1.116 181 N CA -0.011 53.055 53.050 0.027 0.000 0.881 181 N CB 0.561 39.069 38.487 0.035 0.000 1.006 181 N HN 0.229 nan 8.380 nan 0.000 0.491 182 A N 0.817 123.648 122.820 0.018 0.000 2.546 182 A HA 0.017 4.337 4.320 -0.001 0.000 0.243 182 A C 1.208 178.801 177.584 0.015 0.000 1.063 182 A CA -0.173 51.873 52.037 0.015 0.000 0.757 182 A CB 0.125 19.132 19.000 0.012 0.000 0.991 182 A HN 0.209 nan 8.150 nan 0.000 0.503 183 L N 2.207 123.440 121.223 0.017 0.000 2.042 183 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 183 L C 2.237 179.114 176.870 0.012 0.000 1.076 183 L CA 2.569 57.421 54.840 0.019 0.000 0.749 183 L CB -0.714 41.362 42.059 0.029 0.000 0.893 183 L HN 0.864 nan 8.230 nan 0.000 0.432 184 E N -0.921 119.285 120.200 0.010 0.000 2.204 184 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 184 E C 1.732 178.334 176.600 0.003 0.000 0.990 184 E CA 1.049 57.452 56.400 0.005 0.000 0.821 184 E CB -0.225 29.478 29.700 0.004 0.000 0.750 184 E HN 0.292 nan 8.360 nan 0.000 0.477 185 K N -0.637 119.766 120.400 0.005 0.000 2.417 185 K HA 0.221 4.540 4.320 -0.001 0.000 0.196 185 K C 0.708 177.310 176.600 0.003 0.000 1.023 185 K CA 0.498 56.787 56.287 0.003 0.000 1.122 185 K CB 0.656 33.159 32.500 0.005 0.000 0.850 185 K HN 0.246 nan 8.250 nan 0.000 0.521 186 G N -0.103 108.699 108.800 0.003 0.000 2.141 186 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.242 186 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.242 186 G C 0.376 175.279 174.900 0.005 0.000 0.982 186 G CA -0.222 44.879 45.100 0.002 0.000 0.662 186 G HN 0.501 nan 8.290 nan 0.000 0.527 187 G N -0.936 107.870 108.800 0.009 0.000 2.535 187 G HA2 0.567 4.526 3.960 -0.001 0.000 0.303 187 G HA3 0.567 4.526 3.960 -0.001 0.000 0.303 187 G C 0.854 175.765 174.900 0.018 0.000 1.237 187 G CA 0.139 45.246 45.100 0.012 0.000 0.986 187 G HN 0.251 nan 8.290 nan 0.000 0.494 188 K N -0.633 119.779 120.400 0.021 0.000 2.211 188 K HA 0.185 4.504 4.320 -0.001 0.000 0.204 188 K C 1.214 177.837 176.600 0.037 0.000 1.047 188 K CA 1.174 57.480 56.287 0.030 0.000 0.935 188 K CB -0.149 32.371 32.500 0.034 0.000 0.728 188 K HN 0.958 nan 8.250 nan 0.000 0.452 189 G N 0.043 108.862 108.800 0.031 0.000 2.423 189 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.684 189 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.684 189 G C -0.527 174.381 174.900 0.013 0.000 1.309 189 G CA -0.499 44.615 45.100 0.023 0.000 0.950 189 G HN 0.178 nan 8.290 nan 0.000 0.587 190 S N -0.808 114.890 115.700 -0.004 0.000 2.606 190 S HA 0.493 4.962 4.470 -0.001 0.000 0.257 190 S C 1.884 176.456 174.600 -0.045 0.000 1.327 190 S CA 0.109 58.300 58.200 -0.016 0.000 0.984 190 S CB 0.730 63.914 63.200 -0.027 0.000 0.941 190 S HN 0.921 nan 8.310 nan 0.000 0.576 191 I N 0.812 121.347 120.570 -0.059 0.000 2.151 191 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 191 I C 2.649 178.669 176.117 -0.161 0.000 1.080 191 I CA 1.799 63.034 61.300 -0.108 0.000 1.339 191 I CB -1.039 36.871 38.000 -0.150 0.000 1.039 191 I HN 0.738 nan 8.210 nan 0.000 0.409 192 T N -0.130 114.288 114.554 -0.226 0.000 2.777 192 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 192 T C 1.723 176.254 174.700 -0.282 0.000 1.040 192 T CA 1.203 63.088 62.100 -0.358 0.000 1.141 192 T CB -0.210 68.300 68.868 -0.595 0.000 0.868 192 T HN 0.412 nan 8.240 nan 0.000 0.444 193 E N 1.045 121.135 120.200 -0.183 0.000 2.150 193 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 193 E C 2.465 179.031 176.600 -0.056 0.000 0.985 193 E CA 0.775 57.111 56.400 -0.107 0.000 0.814 193 E CB -0.062 29.612 29.700 -0.043 0.000 0.752 193 E HN 0.553 nan 8.360 nan 0.000 0.466 194 Q N 0.422 120.193 119.800 -0.047 0.000 2.123 194 Q HA -0.084 4.256 4.340 -0.001 0.000 0.199 194 Q C 2.392 178.386 176.000 -0.009 0.000 0.966 194 Q CA 0.625 56.426 55.803 -0.003 0.000 0.845 194 Q CB -0.046 28.702 28.738 0.016 0.000 0.907 194 Q HN 0.320 nan 8.270 nan 0.000 0.439 195 L N 0.487 121.676 121.223 -0.056 0.000 2.017 195 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 195 L C 1.946 178.808 176.870 -0.013 0.000 1.073 195 L CA 0.938 55.755 54.840 -0.038 0.000 0.745 195 L CB -0.150 41.865 42.059 -0.074 0.000 0.894 195 L HN 0.205 nan 8.230 nan 0.000 0.432 196 L N 0.518 121.694 121.223 -0.079 0.000 2.127 196 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 196 L C 2.317 179.234 176.870 0.077 0.000 1.089 196 L CA 1.494 56.278 54.840 -0.092 0.000 0.757 196 L CB -1.623 40.325 42.059 -0.185 0.000 0.899 196 L HN 0.436 nan 8.230 nan 0.000 0.434 197 N N -0.474 118.261 118.700 0.059 0.000 2.250 197 N HA -0.016 4.724 4.740 -0.001 0.000 0.181 197 N C 1.851 177.424 175.510 0.105 0.000 1.017 197 N CA 1.187 54.293 53.050 0.094 0.000 0.866 197 N CB -0.117 38.422 38.487 0.087 0.000 0.985 197 N HN 0.273 nan 8.380 nan 0.000 0.429 198 A N 0.939 123.816 122.820 0.096 0.000 2.019 198 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 198 A C 0.931 178.581 177.584 0.109 0.000 1.164 198 A CA 0.439 52.532 52.037 0.093 0.000 0.644 198 A CB -0.517 18.529 19.000 0.078 0.000 0.805 198 A HN 0.357 nan 8.150 nan 0.000 0.449 199 R N -1.495 119.109 120.500 0.173 0.000 3.022 199 R HA -0.183 4.157 4.340 -0.001 0.000 0.248 199 R C 0.137 176.499 176.300 0.104 0.000 0.874 199 R CA 0.107 56.311 56.100 0.174 0.000 0.626 199 R CB -1.741 28.590 30.300 0.050 0.000 1.255 199 R HN 0.762 nan 8.270 nan 0.000 0.496 200 A N 1.585 124.488 122.820 0.138 0.000 2.332 200 A HA 0.169 4.489 4.320 -0.001 0.000 0.258 200 A C 0.776 178.405 177.584 0.075 0.000 1.087 200 A CA 0.094 52.194 52.037 0.106 0.000 0.802 200 A CB 0.413 19.486 19.000 0.121 0.000 1.042 200 A HN 0.593 nan 8.150 nan 0.000 0.489 201 D N -0.451 119.977 120.400 0.046 0.000 2.117 201 D HA 0.046 4.686 4.640 -0.001 0.000 0.198 201 D C 0.051 176.360 176.300 0.014 0.000 0.982 201 D CA 1.452 55.455 54.000 0.006 0.000 0.828 201 D CB -0.040 40.756 40.800 -0.007 0.000 0.967 201 D HN 0.211 nan 8.370 nan 0.000 0.464 202 V N 0.335 120.264 119.914 0.026 0.000 2.531 202 V HA 0.437 4.557 4.120 -0.001 0.000 0.301 202 V C -0.462 175.660 176.094 0.046 0.000 1.034 202 V CA -0.595 61.716 62.300 0.019 0.000 0.865 202 V CB 2.034 33.841 31.823 -0.028 0.000 0.995 202 V HN -0.055 nan 8.190 nan 0.000 0.424 203 T N 6.637 121.221 114.554 0.050 0.000 2.949 203 T HA 0.705 5.055 4.350 -0.001 0.000 0.300 203 T C -0.779 173.930 174.700 0.016 0.000 0.988 203 T CA -0.336 61.792 62.100 0.046 0.000 0.993 203 T CB 0.937 69.840 68.868 0.057 0.000 0.984 203 T HN 0.388 nan 8.240 nan 0.000 0.442 204 L N 2.348 123.598 121.223 0.046 0.000 2.408 204 L HA 0.951 5.291 4.340 -0.001 0.000 0.268 204 L C 0.508 177.451 176.870 0.122 0.000 0.986 204 L CA -0.677 54.221 54.840 0.097 0.000 0.820 204 L CB 2.230 44.441 42.059 0.254 0.000 1.303 204 L HN 0.902 nan 8.230 nan 0.000 0.411 205 G N 0.861 109.731 108.800 0.116 0.000 2.336 205 G HA2 0.466 4.425 3.960 -0.001 0.000 0.286 205 G HA3 0.466 4.425 3.960 -0.001 0.000 0.286 205 G C -1.024 173.923 174.900 0.078 0.000 1.269 205 G CA -0.033 45.152 45.100 0.141 0.000 0.873 205 G HN 0.828 nan 8.290 nan 0.000 0.494 206 G N -2.160 106.683 108.800 0.072 0.000 2.702 206 G HA2 0.656 4.616 3.960 -0.001 0.000 0.254 206 G HA3 0.656 4.616 3.960 -0.001 0.000 0.254 206 G C 0.998 175.916 174.900 0.029 0.000 1.380 206 G CA 0.495 45.621 45.100 0.044 0.000 1.042 206 G HN 2.389 nan 8.290 nan 0.000 0.557 207 G N -2.124 106.706 108.800 0.049 0.000 2.207 207 G HA2 0.173 4.133 3.960 -0.001 0.000 0.216 207 G HA3 0.173 4.133 3.960 -0.001 0.000 0.216 207 G C 1.011 176.008 174.900 0.160 0.000 1.053 207 G CA 0.929 46.086 45.100 0.095 0.000 0.764 207 G HN 1.552 nan 8.290 nan 0.000 0.495 208 A N -0.299 122.564 122.820 0.072 0.000 1.969 208 A HA 0.162 4.482 4.320 -0.001 0.000 0.218 208 A C 2.219 179.895 177.584 0.154 0.000 1.169 208 A CA 2.304 54.372 52.037 0.051 0.000 0.635 208 A CB -0.279 18.689 19.000 -0.055 0.000 0.810 208 A HN 0.696 nan 8.150 nan 0.000 0.445 209 K N -0.200 120.269 120.400 0.114 0.000 2.032 209 K HA -0.170 4.150 4.320 -0.001 0.000 0.218 209 K C 1.934 178.604 176.600 0.116 0.000 1.054 209 K CA 2.555 58.902 56.287 0.099 0.000 0.941 209 K CB -0.941 31.608 32.500 0.081 0.000 0.720 209 K HN 0.413 nan 8.250 nan 0.000 0.449 210 T N 0.135 114.765 114.554 0.126 0.000 2.833 210 T HA -0.096 4.254 4.350 -0.001 0.000 0.269 210 T C 1.375 176.065 174.700 -0.015 0.000 1.054 210 T CA 1.290 63.415 62.100 0.041 0.000 1.135 210 T CB -0.366 68.493 68.868 -0.015 0.000 0.869 210 T HN 0.146 nan 8.240 nan 0.000 0.466 211 F N 1.395 121.318 119.950 -0.044 0.000 2.494 211 F HA 0.103 4.630 4.527 -0.001 0.000 0.298 211 F C 2.283 178.055 175.800 -0.046 0.000 1.106 211 F CA 0.281 58.241 58.000 -0.066 0.000 1.452 211 F CB -0.345 38.596 39.000 -0.099 0.000 1.085 211 F HN 0.140 nan 8.300 nan 0.000 0.569 212 A N -0.820 122.078 122.820 0.129 0.000 2.238 212 A HA 0.029 4.348 4.320 -0.001 0.000 0.208 212 A C 0.964 178.572 177.584 0.040 0.000 1.177 212 A CA 0.084 52.165 52.037 0.072 0.000 0.804 212 A CB -0.497 18.537 19.000 0.056 0.000 0.823 212 A HN 0.280 nan 8.150 nan 0.000 0.482 213 E N 0.285 120.497 120.200 0.020 0.000 2.342 213 E HA 0.380 4.729 4.350 -0.001 0.000 0.257 213 E C -0.225 176.381 176.600 0.009 0.000 1.150 213 E CA 0.049 56.452 56.400 0.005 0.000 0.926 213 E CB 0.728 30.419 29.700 -0.014 0.000 1.074 213 E HN 0.368 nan 8.360 nan 0.000 0.449 214 T N -1.695 112.867 114.554 0.015 0.000 2.824 214 T HA 0.616 4.966 4.350 -0.001 0.000 0.282 214 T C -0.162 174.557 174.700 0.031 0.000 0.993 214 T CA -1.100 61.018 62.100 0.030 0.000 0.967 214 T CB 1.584 70.472 68.868 0.033 0.000 0.960 214 T HN 0.511 nan 8.240 nan 0.000 0.441 215 A N 2.519 125.371 122.820 0.053 0.000 2.531 215 A HA 0.437 4.756 4.320 -0.001 0.000 0.236 215 A C 1.520 179.131 177.584 0.044 0.000 1.062 215 A CA 0.151 52.224 52.037 0.060 0.000 0.760 215 A CB -0.203 18.865 19.000 0.113 0.000 0.995 215 A HN 1.205 nan 8.150 nan 0.000 0.501 216 T N -1.145 113.428 114.554 0.032 0.000 3.060 216 T HA 0.554 4.903 4.350 -0.001 0.000 0.249 216 T C 0.504 175.213 174.700 0.016 0.000 1.079 216 T CA 0.729 62.841 62.100 0.020 0.000 1.013 216 T CB -0.211 68.665 68.868 0.014 0.000 0.975 216 T HN 1.757 nan 8.240 nan 0.000 0.518 217 A N -0.373 122.459 122.820 0.021 0.000 2.524 217 A HA 0.834 5.154 4.320 -0.001 0.000 0.303 217 A C 0.386 177.975 177.584 0.008 0.000 1.195 217 A CA -0.249 51.792 52.037 0.006 0.000 0.651 217 A CB 0.533 19.535 19.000 0.004 0.000 1.323 217 A HN 1.477 nan 8.150 nan 0.000 0.479 218 G N -0.741 108.044 108.800 -0.025 0.000 2.855 218 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.352 218 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.352 218 G C 0.591 175.387 174.900 -0.172 0.000 1.415 218 G CA 1.004 46.064 45.100 -0.066 0.000 0.871 218 G HN 1.471 nan 8.290 nan 0.000 0.543 219 E N -0.872 119.095 120.200 -0.389 0.000 2.065 219 E HA -0.157 4.193 4.350 -0.001 0.000 0.201 219 E C 1.243 177.426 176.600 -0.695 0.000 1.016 219 E CA 2.122 58.086 56.400 -0.727 0.000 0.818 219 E CB -0.105 28.772 29.700 -1.371 0.000 0.749 219 E HN 0.556 nan 8.360 nan 0.000 0.453 220 W N 2.385 123.693 121.300 0.012 0.000 3.314 220 W HA 0.169 4.828 4.660 -0.000 0.000 0.419 220 W C 0.390 176.913 176.519 0.007 0.000 1.021 220 W CA -0.504 56.849 57.345 0.013 0.000 1.935 220 W CB -0.887 28.584 29.460 0.019 0.000 1.008 220 W HN 0.278 nan 8.180 nan 0.000 0.803 221 Q N 0.159 119.996 119.800 0.061 0.000 2.369 221 Q HA 0.188 4.528 4.340 -0.001 0.000 0.295 221 Q C 1.563 177.601 176.000 0.063 0.000 1.075 221 Q CA 1.875 57.709 55.803 0.053 0.000 0.941 221 Q CB 0.526 29.265 28.738 0.002 0.000 1.260 221 Q HN 0.480 nan 8.270 nan 0.000 0.417 222 G N 2.431 111.265 108.800 0.056 0.000 2.186 222 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.266 222 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.266 222 G C -0.254 174.684 174.900 0.064 0.000 0.982 222 G CA 0.882 46.012 45.100 0.049 0.000 0.670 222 G HN 0.551 nan 8.290 nan 0.000 0.533 223 K N 0.736 121.193 120.400 0.096 0.000 2.208 223 K HA 0.575 4.895 4.320 -0.001 0.000 0.247 223 K C 0.917 177.567 176.600 0.083 0.000 0.953 223 K CA -0.069 56.279 56.287 0.100 0.000 0.837 223 K CB 1.256 33.850 32.500 0.156 0.000 1.131 223 K HN 0.254 nan 8.250 nan 0.000 0.431 224 T N -1.005 113.587 114.554 0.062 0.000 2.860 224 T HA 0.114 4.464 4.350 -0.001 0.000 0.299 224 T C 1.402 176.131 174.700 0.048 0.000 1.045 224 T CA -0.417 61.713 62.100 0.050 0.000 1.071 224 T CB 0.316 69.214 68.868 0.049 0.000 0.985 224 T HN 0.464 nan 8.240 nan 0.000 0.537 225 L N -0.010 121.233 121.223 0.033 0.000 2.362 225 L HA 0.064 4.404 4.340 -0.001 0.000 0.219 225 L C 3.061 180.005 176.870 0.122 0.000 1.134 225 L CA 0.854 55.700 54.840 0.008 0.000 0.807 225 L CB -0.599 41.372 42.059 -0.147 0.000 0.927 225 L HN 0.729 nan 8.230 nan 0.000 0.447 226 R N 0.524 121.112 120.500 0.147 0.000 2.073 226 R HA -0.116 4.224 4.340 -0.001 0.000 0.229 226 R C 2.126 178.427 176.300 0.002 0.000 1.120 226 R CA 1.144 57.294 56.100 0.083 0.000 0.967 226 R CB 0.069 30.389 30.300 0.033 0.000 0.862 226 R HN 0.402 nan 8.270 nan 0.000 0.436 227 E N 0.190 120.398 120.200 0.013 0.000 2.077 227 E HA -0.277 4.072 4.350 -0.001 0.000 0.193 227 E C 2.000 178.578 176.600 -0.037 0.000 0.989 227 E CA 1.209 57.613 56.400 0.008 0.000 0.800 227 E CB -0.094 29.632 29.700 0.043 0.000 0.746 227 E HN 0.414 nan 8.360 nan 0.000 0.452 228 Q N 0.808 120.559 119.800 -0.082 0.000 2.096 228 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 228 Q C 2.141 177.943 176.000 -0.329 0.000 0.982 228 Q CA 1.659 57.265 55.803 -0.328 0.000 0.850 228 Q CB -0.140 28.397 28.738 -0.335 0.000 0.901 228 Q HN 0.250 nan 8.270 nan 0.000 0.422 229 A N 0.456 123.170 122.820 -0.178 0.000 1.877 229 A HA -0.259 4.061 4.320 -0.001 0.000 0.216 229 A C 1.951 179.551 177.584 0.026 0.000 1.186 229 A CA 1.713 53.670 52.037 -0.133 0.000 0.620 229 A CB -0.610 18.251 19.000 -0.232 0.000 0.822 229 A HN 0.565 nan 8.150 nan 0.000 0.443 230 Q N -0.491 119.298 119.800 -0.019 0.000 2.050 230 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 230 Q C 2.373 178.378 176.000 0.009 0.000 0.980 230 Q CA 1.560 57.368 55.803 0.008 0.000 0.840 230 Q CB -0.454 28.280 28.738 -0.007 0.000 0.898 230 Q HN 0.659 nan 8.270 nan 0.000 0.424 231 A N 1.164 123.972 122.820 -0.021 0.000 2.024 231 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 231 A C 1.790 179.371 177.584 -0.005 0.000 1.164 231 A CA 1.308 53.349 52.037 0.008 0.000 0.643 231 A CB -0.303 18.722 19.000 0.042 0.000 0.806 231 A HN 0.206 nan 8.150 nan 0.000 0.451 232 R N -1.598 118.856 120.500 -0.077 0.000 2.310 232 R HA 0.252 4.592 4.340 -0.001 0.000 0.202 232 R C 1.147 177.431 176.300 -0.027 0.000 0.933 232 R CA 0.520 56.590 56.100 -0.049 0.000 1.054 232 R CB 0.033 30.250 30.300 -0.138 0.000 0.985 232 R HN 0.662 nan 8.270 nan 0.000 0.489 233 G N -0.103 108.695 108.800 -0.005 0.000 2.159 233 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.227 233 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.227 233 G C -0.298 174.538 174.900 -0.106 0.000 0.986 233 G CA -0.526 44.538 45.100 -0.061 0.000 0.651 233 G HN 0.249 nan 8.290 nan 0.000 0.523 234 Y N 1.275 121.531 120.300 -0.073 0.000 2.359 234 Y HA 0.405 4.955 4.550 -0.001 0.000 0.330 234 Y C 1.368 177.222 175.900 -0.076 0.000 1.143 234 Y CA 0.202 58.257 58.100 -0.075 0.000 1.318 234 Y CB 0.676 39.081 38.460 -0.092 0.000 1.234 234 Y HN 0.218 nan 8.280 nan 0.000 0.522 235 Q N 3.970 123.803 119.800 0.055 0.000 2.344 235 Q HA 0.227 4.567 4.340 -0.001 0.000 0.253 235 Q C -0.909 175.089 176.000 -0.003 0.000 1.050 235 Q CA -0.191 55.618 55.803 0.010 0.000 0.912 235 Q CB 0.504 29.236 28.738 -0.010 0.000 1.258 235 Q HN 0.531 nan 8.270 nan 0.000 0.443 236 L N 3.276 124.478 121.223 -0.036 0.000 2.331 236 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 236 L C -0.411 176.395 176.870 -0.106 0.000 1.106 236 L CA -0.393 54.382 54.840 -0.107 0.000 0.824 236 L CB 0.992 42.972 42.059 -0.132 0.000 1.142 236 L HN 0.318 nan 8.230 nan 0.000 0.443 237 V N 1.853 121.672 119.914 -0.158 0.000 2.925 237 V HA 0.407 4.527 4.120 -0.001 0.000 0.311 237 V C 0.105 176.066 176.094 -0.222 0.000 1.104 237 V CA -0.183 62.049 62.300 -0.113 0.000 0.954 237 V CB 2.245 34.048 31.823 -0.034 0.000 1.022 237 V HN 0.867 nan 8.190 nan 0.000 0.427 238 S N 0.023 115.677 115.700 -0.076 0.000 2.820 238 S HA 0.326 4.795 4.470 -0.001 0.000 0.265 238 S C -0.359 174.399 174.600 0.263 0.000 1.043 238 S CA -0.049 58.105 58.200 -0.076 0.000 1.245 238 S CB 0.050 63.190 63.200 -0.099 0.000 1.187 238 S HN 0.911 nan 8.310 nan 0.000 0.673 239 D N -0.295 120.306 120.400 0.334 0.000 2.596 239 D HA 0.750 5.390 4.640 -0.001 0.000 0.262 239 D C 0.932 177.330 176.300 0.163 0.000 1.210 239 D CA -0.436 53.714 54.000 0.251 0.000 0.873 239 D CB 0.857 41.718 40.800 0.103 0.000 1.408 239 D HN -0.013 nan 8.370 nan 0.000 0.441 240 A N 0.231 123.037 122.820 -0.023 0.000 1.972 240 A HA 0.122 4.442 4.320 -0.001 0.000 0.219 240 A C 2.102 179.671 177.584 -0.025 0.000 1.169 240 A CA 2.173 54.152 52.037 -0.097 0.000 0.635 240 A CB -1.277 17.644 19.000 -0.132 0.000 0.810 240 A HN 0.686 nan 8.150 nan 0.000 0.446 241 A N 0.290 123.110 122.820 0.001 0.000 1.855 241 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 241 A C 2.466 180.061 177.584 0.017 0.000 1.191 241 A CA 2.149 54.188 52.037 0.003 0.000 0.613 241 A CB -1.063 17.940 19.000 0.004 0.000 0.829 241 A HN 0.771 nan 8.150 nan 0.000 0.442 242 S N 0.076 115.798 115.700 0.036 0.000 2.399 242 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 242 S C 1.770 176.400 174.600 0.050 0.000 1.022 242 S CA 1.415 59.637 58.200 0.037 0.000 0.983 242 S CB -0.606 62.618 63.200 0.040 0.000 0.803 242 S HN 0.461 nan 8.310 nan 0.000 0.480 243 L N 2.710 123.985 121.223 0.087 0.000 2.093 243 L HA 0.043 4.383 4.340 -0.001 0.000 0.208 243 L C 1.969 178.858 176.870 0.030 0.000 1.085 243 L CA 1.898 56.797 54.840 0.098 0.000 0.755 243 L CB -1.037 41.108 42.059 0.144 0.000 0.904 243 L HN 0.280 nan 8.230 nan 0.000 0.435 244 N N -1.063 117.640 118.700 0.006 0.000 2.244 244 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 244 N C 1.710 177.215 175.510 -0.008 0.000 1.016 244 N CA 1.434 54.476 53.050 -0.012 0.000 0.866 244 N CB -0.092 38.384 38.487 -0.019 0.000 0.980 244 N HN 0.418 nan 8.380 nan 0.000 0.430 245 S N -0.496 115.203 115.700 -0.000 0.000 2.383 245 S HA -0.007 4.463 4.470 -0.001 0.000 0.227 245 S C 0.583 175.179 174.600 -0.006 0.000 1.026 245 S CA 0.254 58.452 58.200 -0.003 0.000 0.981 245 S CB -0.189 63.012 63.200 0.001 0.000 0.818 245 S HN 0.143 nan 8.310 nan 0.000 0.472 246 V N 3.520 123.432 119.914 -0.003 0.000 2.539 246 V HA -0.029 4.090 4.120 -0.001 0.000 0.300 246 V C 1.555 177.638 176.094 -0.018 0.000 1.019 246 V CA 1.142 63.436 62.300 -0.010 0.000 1.160 246 V CB 0.247 32.067 31.823 -0.005 0.000 0.901 246 V HN 0.648 nan 8.190 nan 0.000 0.481 247 T N 0.744 115.287 114.554 -0.020 0.000 2.971 247 T HA 0.244 4.593 4.350 -0.001 0.000 0.252 247 T C 0.279 174.963 174.700 -0.027 0.000 1.022 247 T CA 0.207 62.294 62.100 -0.022 0.000 0.980 247 T CB 0.176 69.034 68.868 -0.016 0.000 1.044 247 T HN 0.827 nan 8.240 nan 0.000 0.501 248 E N 0.244 120.427 120.200 -0.029 0.000 2.390 248 E HA 0.704 5.053 4.350 -0.001 0.000 0.277 248 E C -1.758 174.819 176.600 -0.039 0.000 0.939 248 E CA -1.594 54.786 56.400 -0.034 0.000 0.769 248 E CB 1.970 31.654 29.700 -0.027 0.000 1.251 248 E HN 0.208 nan 8.360 nan 0.000 0.450 249 A N 2.567 125.359 122.820 -0.046 0.000 2.429 249 A HA 0.689 5.009 4.320 -0.001 0.000 0.289 249 A C -1.431 176.123 177.584 -0.050 0.000 1.043 249 A CA -0.647 51.360 52.037 -0.050 0.000 0.722 249 A CB 0.762 19.732 19.000 -0.051 0.000 1.243 249 A HN 0.817 nan 8.150 nan 0.000 0.415 250 N N 0.758 119.423 118.700 -0.058 0.000 3.364 250 N HA 0.307 5.046 4.740 -0.001 0.000 0.294 250 N C 0.296 175.760 175.510 -0.077 0.000 1.562 250 N CA -0.719 52.300 53.050 -0.052 0.000 0.862 250 N CB 0.282 38.747 38.487 -0.038 0.000 1.691 250 N HN 0.158 nan 8.380 nan 0.000 0.572 251 Q N -0.338 119.426 119.800 -0.061 0.000 2.170 251 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 251 Q C 1.342 177.278 176.000 -0.108 0.000 0.976 251 Q CA 1.672 57.428 55.803 -0.079 0.000 0.858 251 Q CB -0.243 28.470 28.738 -0.041 0.000 0.907 251 Q HN 0.756 nan 8.270 nan 0.000 0.433 252 Q N -0.047 119.703 119.800 -0.084 0.000 2.163 252 Q HA 0.016 4.356 4.340 -0.001 0.000 0.198 252 Q C 0.299 176.231 176.000 -0.113 0.000 0.954 252 Q CA 0.793 56.546 55.803 -0.084 0.000 0.851 252 Q CB 0.115 28.823 28.738 -0.050 0.000 0.928 252 Q HN 0.123 nan 8.270 nan 0.000 0.459 253 K N 2.434 122.768 120.400 -0.110 0.000 2.877 253 K HA 0.355 4.675 4.320 -0.001 0.000 0.176 253 K C -2.566 173.953 176.600 -0.134 0.000 1.075 253 K CA -1.765 54.454 56.287 -0.114 0.000 0.939 253 K CB 1.552 34.011 32.500 -0.069 0.000 1.237 253 K HN 0.117 nan 8.250 nan 0.000 0.607 254 P HA -0.040 nan 4.420 nan 0.000 0.268 254 P C -0.660 176.591 177.300 -0.081 0.000 1.204 254 P CA -0.472 62.490 63.100 -0.229 0.000 0.768 254 P CB 0.860 32.208 31.700 -0.586 0.000 0.842 255 L N 4.991 126.220 121.223 0.009 0.000 2.289 255 L HA 0.508 4.847 4.340 -0.001 0.000 0.285 255 L C -0.924 176.001 176.870 0.091 0.000 1.049 255 L CA -0.642 54.224 54.840 0.043 0.000 0.804 255 L CB 0.844 42.906 42.059 0.006 0.000 1.195 255 L HN 0.211 nan 8.230 nan 0.000 0.428 256 L N 5.230 126.477 121.223 0.040 0.000 2.415 256 L HA 0.754 5.094 4.340 -0.001 0.000 0.268 256 L C -0.212 176.509 176.870 -0.248 0.000 0.984 256 L CA -0.020 54.771 54.840 -0.080 0.000 0.853 256 L CB 1.341 43.316 42.059 -0.141 0.000 1.215 256 L HN 0.694 nan 8.230 nan 0.000 0.419 257 G N 6.057 114.669 108.800 -0.313 0.000 2.356 257 G HA2 0.535 4.495 3.960 -0.001 0.000 0.312 257 G HA3 0.535 4.495 3.960 -0.001 0.000 0.312 257 G C -0.856 173.472 174.900 -0.954 0.000 1.096 257 G CA -0.467 44.215 45.100 -0.697 0.000 0.950 257 G HN 0.545 nan 8.290 nan 0.000 0.428 258 L N 3.117 123.803 121.223 -0.895 0.000 2.283 258 L HA 0.333 4.673 4.340 -0.001 0.000 0.281 258 L C -0.145 176.352 176.870 -0.622 0.000 1.033 258 L CA -0.706 53.748 54.840 -0.643 0.000 0.848 258 L CB 0.886 42.635 42.059 -0.517 0.000 1.226 258 L HN 0.485 nan 8.230 nan 0.000 0.429 259 F N 1.862 121.771 119.950 -0.069 0.000 2.660 259 F HA 0.507 5.034 4.527 -0.000 0.000 0.302 259 F C 1.031 176.811 175.800 -0.034 0.000 1.103 259 F CA -0.352 57.618 58.000 -0.049 0.000 1.340 259 F CB 0.218 39.194 39.000 -0.040 0.000 1.048 259 F HN 0.509 nan 8.300 nan 0.000 0.551 260 A N -0.801 122.057 122.820 0.063 0.000 2.569 260 A HA 0.359 4.678 4.320 -0.001 0.000 0.292 260 A C 0.055 177.652 177.584 0.022 0.000 1.032 260 A CA -0.667 51.401 52.037 0.052 0.000 0.669 260 A CB 0.237 19.278 19.000 0.068 0.000 1.290 260 A HN -0.084 nan 8.150 nan 0.000 0.422 261 D N 0.237 120.651 120.400 0.023 0.000 2.117 261 D HA 0.112 4.751 4.640 -0.001 0.000 0.198 261 D C 1.390 177.717 176.300 0.044 0.000 0.982 261 D CA 2.479 56.496 54.000 0.029 0.000 0.828 261 D CB 0.165 40.981 40.800 0.026 0.000 0.967 261 D HN 0.749 nan 8.370 nan 0.000 0.464 262 G N -0.424 108.397 108.800 0.036 0.000 3.414 262 G HA2 0.150 4.109 3.960 -0.001 0.000 0.189 262 G HA3 0.150 4.109 3.960 -0.001 0.000 0.189 262 G C -0.009 174.910 174.900 0.030 0.000 1.329 262 G CA -0.407 44.716 45.100 0.038 0.000 0.851 262 G HN -0.010 nan 8.290 nan 0.000 0.671 263 N N 0.924 119.623 118.700 -0.002 0.000 2.530 263 N HA 0.240 4.979 4.740 -0.001 0.000 0.273 263 N C 0.264 175.785 175.510 0.018 0.000 1.173 263 N CA 0.037 53.085 53.050 -0.003 0.000 0.967 263 N CB 1.096 39.530 38.487 -0.088 0.000 1.109 263 N HN 0.287 nan 8.380 nan 0.000 0.453 264 M N 2.227 121.853 119.600 0.044 0.000 2.250 264 M HA 0.101 4.580 4.480 -0.001 0.000 0.325 264 M C -1.638 174.677 176.300 0.024 0.000 1.084 264 M CA -0.929 54.400 55.300 0.047 0.000 1.161 264 M CB -0.157 32.478 32.600 0.059 0.000 1.481 264 M HN 0.279 nan 8.290 nan 0.000 0.449 265 P HA 0.013 nan 4.420 nan 0.000 0.266 265 P C -0.599 176.707 177.300 0.010 0.000 1.193 265 P CA -0.154 62.955 63.100 0.015 0.000 0.770 265 P CB 0.551 32.261 31.700 0.017 0.000 0.836 266 V N 3.802 123.725 119.914 0.016 0.000 2.881 266 V HA 0.072 4.191 4.120 -0.001 0.000 0.303 266 V C 2.275 178.380 176.094 0.017 0.000 1.070 266 V CA -0.095 62.210 62.300 0.009 0.000 1.074 266 V CB 0.745 32.583 31.823 0.025 0.000 1.012 266 V HN 0.638 nan 8.190 nan 0.000 0.482 267 R N 2.583 123.065 120.500 -0.030 0.000 2.119 267 R HA -0.009 4.330 4.340 -0.001 0.000 0.222 267 R C -0.427 176.020 176.300 0.245 0.000 1.088 267 R CA 0.873 56.970 56.100 -0.005 0.000 0.984 267 R CB 0.229 30.396 30.300 -0.221 0.000 0.884 267 R HN 0.599 nan 8.270 nan 0.000 0.447 268 W N 0.149 121.447 121.300 -0.004 0.000 2.950 268 W HA 0.474 5.134 4.660 -0.001 0.000 0.340 268 W C -0.880 175.633 176.519 -0.010 0.000 1.139 268 W CA -1.013 56.329 57.345 -0.004 0.000 1.188 268 W CB 0.869 30.321 29.460 -0.014 0.000 1.426 268 W HN -0.162 nan 8.180 nan 0.000 0.531 269 L N 1.687 123.037 121.223 0.212 0.000 2.330 269 L HA 1.009 5.349 4.340 -0.001 0.000 0.271 269 L C 0.531 177.445 176.870 0.074 0.000 1.013 269 L CA -0.735 54.172 54.840 0.111 0.000 0.816 269 L CB 1.884 43.984 42.059 0.068 0.000 1.287 269 L HN 0.538 nan 8.230 nan 0.000 0.435 270 G N 1.309 110.141 108.800 0.053 0.000 2.523 270 G HA2 0.574 4.534 3.960 -0.001 0.000 0.291 270 G HA3 0.574 4.534 3.960 -0.001 0.000 0.291 270 G C -3.231 171.684 174.900 0.026 0.000 1.450 270 G CA -0.673 44.447 45.100 0.032 0.000 0.790 270 G HN 0.286 nan 8.290 nan 0.000 0.496 271 P HA 0.359 nan 4.420 nan 0.000 0.276 271 P C -0.426 176.881 177.300 0.011 0.000 1.261 271 P CA -0.588 62.522 63.100 0.017 0.000 0.800 271 P CB 0.797 32.510 31.700 0.021 0.000 1.066 272 K N 0.923 121.323 120.400 0.001 0.000 2.185 272 K HA 0.544 4.863 4.320 -0.001 0.000 0.271 272 K C -0.153 176.443 176.600 -0.007 0.000 1.013 272 K CA -0.634 55.639 56.287 -0.023 0.000 0.943 272 K CB 0.401 32.885 32.500 -0.028 0.000 0.998 272 K HN 0.501 nan 8.250 nan 0.000 0.468 273 A N 2.098 124.901 122.820 -0.028 0.000 2.448 273 A HA 0.301 4.621 4.320 -0.001 0.000 0.239 273 A C -0.156 177.455 177.584 0.045 0.000 1.080 273 A CA 0.344 52.403 52.037 0.036 0.000 0.779 273 A CB -0.024 19.021 19.000 0.074 0.000 1.026 273 A HN 0.895 nan 8.150 nan 0.000 0.499 274 T N -2.032 112.571 114.554 0.081 0.000 2.816 274 T HA 0.461 4.811 4.350 -0.001 0.000 0.299 274 T C -0.727 174.052 174.700 0.132 0.000 1.230 274 T CA -0.542 61.617 62.100 0.099 0.000 1.007 274 T CB 0.589 69.507 68.868 0.083 0.000 1.289 274 T HN 0.743 nan 8.240 nan 0.000 0.508 275 Y N 2.232 122.554 120.300 0.038 0.000 2.544 275 Y HA 0.235 4.785 4.550 -0.000 0.000 0.330 275 Y C 1.006 176.958 175.900 0.088 0.000 1.136 275 Y CA 0.722 58.829 58.100 0.013 0.000 1.417 275 Y CB -0.483 37.926 38.460 -0.083 0.000 1.229 275 Y HN 0.910 nan 8.280 nan 0.000 0.532 276 H N 1.978 120.675 119.070 -0.621 0.000 2.861 276 H HA -0.192 4.364 4.556 -0.000 0.000 0.289 276 H C 1.535 176.762 175.328 -0.169 0.000 1.176 276 H CA 0.510 56.296 56.048 -0.436 0.000 1.146 276 H CB -1.493 27.954 29.762 -0.525 0.000 1.330 276 H HN 0.884 nan 8.280 nan 0.000 0.379 277 G N 0.628 109.444 108.800 0.026 0.000 2.462 277 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.220 277 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.220 277 G C 1.652 176.565 174.900 0.022 0.000 1.121 277 G CA 0.865 45.988 45.100 0.038 0.000 0.758 277 G HN 0.672 nan 8.290 nan 0.000 0.559 278 N N 0.444 119.147 118.700 0.004 0.000 2.446 278 N HA -0.001 4.739 4.740 -0.001 0.000 0.179 278 N C 1.738 177.231 175.510 -0.029 0.000 1.054 278 N CA 0.478 53.526 53.050 -0.004 0.000 0.905 278 N CB -0.021 38.462 38.487 -0.006 0.000 0.973 278 N HN 0.277 nan 8.380 nan 0.000 0.448 279 I N 1.516 122.051 120.570 -0.059 0.000 2.512 279 I HA -0.045 4.124 4.170 -0.001 0.000 0.247 279 I C 1.349 177.446 176.117 -0.033 0.000 1.094 279 I CA 0.824 62.077 61.300 -0.078 0.000 1.427 279 I CB -0.836 37.059 38.000 -0.175 0.000 1.149 279 I HN -0.071 nan 8.210 nan 0.000 0.438 280 D N 1.575 121.969 120.400 -0.010 0.000 2.085 280 D HA -0.041 4.598 4.640 -0.001 0.000 0.199 280 D C 0.998 177.308 176.300 0.017 0.000 0.981 280 D CA 1.190 55.199 54.000 0.016 0.000 0.834 280 D CB -0.065 40.762 40.800 0.044 0.000 0.992 280 D HN 0.291 nan 8.370 nan 0.000 0.457 281 K N 1.463 121.876 120.400 0.021 0.000 2.098 281 K HA 0.306 4.625 4.320 -0.001 0.000 0.257 281 K C -2.123 174.487 176.600 0.018 0.000 0.999 281 K CA -1.502 54.798 56.287 0.022 0.000 0.924 281 K CB 0.714 33.231 32.500 0.029 0.000 1.028 281 K HN 0.053 nan 8.250 nan 0.000 0.466 282 P HA 0.038 nan 4.420 nan 0.000 0.274 282 P C -0.931 176.383 177.300 0.022 0.000 1.260 282 P CA -0.393 62.717 63.100 0.016 0.000 0.793 282 P CB 0.492 32.200 31.700 0.013 0.000 1.048 283 A N 0.439 123.273 122.820 0.023 0.000 2.371 283 A HA 0.383 4.702 4.320 -0.001 0.000 0.257 283 A C 0.032 177.641 177.584 0.041 0.000 1.089 283 A CA -0.418 51.640 52.037 0.036 0.000 0.794 283 A CB -0.065 18.956 19.000 0.035 0.000 1.029 283 A HN 0.335 nan 8.150 nan 0.000 0.488 284 V N 1.701 121.651 119.914 0.060 0.000 2.532 284 V HA 0.499 4.619 4.120 -0.001 0.000 0.295 284 V C 0.316 176.468 176.094 0.097 0.000 1.041 284 V CA -0.197 62.139 62.300 0.061 0.000 0.926 284 V CB 1.773 33.629 31.823 0.055 0.000 0.992 284 V HN 0.947 nan 8.190 nan 0.000 0.457 285 T N 3.378 117.972 114.554 0.068 0.000 2.792 285 T HA 0.320 4.669 4.350 -0.001 0.000 0.280 285 T C -0.170 174.546 174.700 0.027 0.000 0.990 285 T CA -0.310 61.844 62.100 0.090 0.000 0.960 285 T CB 0.877 69.756 68.868 0.018 0.000 0.939 285 T HN 0.751 nan 8.240 nan 0.000 0.439 286 c N 2.553 121.165 118.600 0.020 0.000 2.676 286 c HA 0.614 5.184 4.570 -0.001 0.000 0.416 286 c C 1.282 175.211 174.090 -0.267 0.000 1.299 286 c CA -0.438 55.796 56.329 -0.158 0.000 2.048 286 c CB 0.046 42.366 42.510 -0.316 0.000 2.713 286 c HN 0.887 nan 8.230 nan 0.000 0.624 287 T N 2.331 116.763 114.554 -0.203 0.000 2.863 287 T HA 0.501 4.851 4.350 -0.001 0.000 0.285 287 T C -2.873 171.742 174.700 -0.141 0.000 1.009 287 T CA -1.422 60.568 62.100 -0.184 0.000 0.989 287 T CB 1.358 70.182 68.868 -0.073 0.000 1.004 287 T HN 0.393 nan 8.240 nan 0.000 0.455 288 P HA 0.186 nan 4.420 nan 0.000 0.271 288 P C -0.733 176.625 177.300 0.096 0.000 1.216 288 P CA -0.368 62.776 63.100 0.073 0.000 0.771 288 P CB 0.290 32.026 31.700 0.059 0.000 0.864 289 N N 5.257 124.050 118.700 0.156 0.000 2.416 289 N HA 0.025 4.765 4.740 -0.001 0.000 0.265 289 N C -1.377 174.175 175.510 0.069 0.000 1.195 289 N CA -1.985 51.125 53.050 0.100 0.000 0.943 289 N CB 0.045 38.594 38.487 0.104 0.000 1.115 289 N HN 0.260 nan 8.380 nan 0.000 0.481 290 P HA -0.100 nan 4.420 nan 0.000 0.239 290 P C -0.121 177.196 177.300 0.029 0.000 1.184 290 P CA 1.078 64.198 63.100 0.033 0.000 0.760 290 P CB 0.313 32.027 31.700 0.023 0.000 0.884 291 Q N -0.378 119.441 119.800 0.032 0.000 2.247 291 Q HA 0.114 4.454 4.340 -0.001 0.000 0.204 291 Q C 2.040 178.054 176.000 0.024 0.000 0.872 291 Q CA -0.188 55.630 55.803 0.025 0.000 0.951 291 Q CB -0.015 28.737 28.738 0.024 0.000 1.099 291 Q HN 0.369 nan 8.270 nan 0.000 0.501 292 R N 0.550 121.067 120.500 0.030 0.000 2.115 292 R HA -0.047 4.293 4.340 -0.001 0.000 0.230 292 R C 0.400 176.703 176.300 0.004 0.000 1.111 292 R CA 0.690 56.803 56.100 0.020 0.000 0.976 292 R CB -0.318 30.002 30.300 0.032 0.000 0.870 292 R HN 0.001 nan 8.270 nan 0.000 0.445 293 N N 0.875 119.579 118.700 0.007 0.000 4.257 293 N HA -0.137 4.602 4.740 -0.001 0.000 0.328 293 N C -0.627 174.873 175.510 -0.018 0.000 2.076 293 N CA 1.097 54.145 53.050 -0.003 0.000 3.019 293 N CB -0.050 38.436 38.487 -0.001 0.000 0.311 293 N HN 0.615 nan 8.380 nan 0.000 0.810 294 D N -0.176 120.215 120.400 -0.016 0.000 2.340 294 D HA 0.040 4.679 4.640 -0.001 0.000 0.220 294 D C 1.208 177.487 176.300 -0.036 0.000 1.039 294 D CA 1.035 55.019 54.000 -0.027 0.000 0.866 294 D CB -0.364 40.425 40.800 -0.018 0.000 0.913 294 D HN 0.424 nan 8.370 nan 0.000 0.523 295 S N -0.752 114.931 115.700 -0.029 0.000 2.524 295 S HA 0.141 4.610 4.470 -0.001 0.000 0.216 295 S C 0.671 175.242 174.600 -0.049 0.000 0.987 295 S CA -0.407 57.778 58.200 -0.025 0.000 0.909 295 S CB -0.022 63.177 63.200 -0.001 0.000 0.781 295 S HN 0.027 nan 8.310 nan 0.000 0.521 296 V N 5.034 124.905 119.914 -0.070 0.000 2.333 296 V HA 0.429 4.549 4.120 -0.001 0.000 0.274 296 V C -2.250 173.715 176.094 -0.216 0.000 1.028 296 V CA -2.279 59.944 62.300 -0.128 0.000 0.851 296 V CB 0.864 32.646 31.823 -0.068 0.000 1.000 296 V HN 0.280 nan 8.190 nan 0.000 0.456 297 P HA 0.111 nan 4.420 nan 0.000 0.269 297 P C 0.135 177.267 177.300 -0.280 0.000 1.209 297 P CA 0.185 63.058 63.100 -0.379 0.000 0.776 297 P CB 0.651 31.978 31.700 -0.621 0.000 0.876 298 T N -0.203 114.238 114.554 -0.188 0.000 2.847 298 T HA 0.140 4.489 4.350 -0.001 0.000 0.279 298 T C 1.240 175.857 174.700 -0.138 0.000 0.984 298 T CA -0.769 61.249 62.100 -0.138 0.000 0.988 298 T CB 0.454 69.261 68.868 -0.102 0.000 1.040 298 T HN 0.170 nan 8.240 nan 0.000 0.528 299 L N 1.208 122.364 121.223 -0.112 0.000 2.131 299 L HA 0.125 4.465 4.340 -0.001 0.000 0.210 299 L C 2.644 179.454 176.870 -0.100 0.000 1.092 299 L CA 2.184 56.964 54.840 -0.100 0.000 0.759 299 L CB -1.441 40.562 42.059 -0.094 0.000 0.903 299 L HN 0.935 nan 8.230 nan 0.000 0.435 300 A N -1.572 121.189 122.820 -0.099 0.000 1.968 300 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 300 A C 2.174 179.705 177.584 -0.088 0.000 1.169 300 A CA 1.342 53.326 52.037 -0.089 0.000 0.638 300 A CB -0.348 18.604 19.000 -0.079 0.000 0.812 300 A HN 0.601 nan 8.150 nan 0.000 0.446 301 Q N -0.866 118.873 119.800 -0.101 0.000 2.020 301 Q HA -0.073 4.266 4.340 -0.001 0.000 0.198 301 Q C 2.209 178.140 176.000 -0.115 0.000 0.974 301 Q CA 1.589 57.328 55.803 -0.108 0.000 0.829 301 Q CB -0.266 28.393 28.738 -0.130 0.000 0.894 301 Q HN 0.667 nan 8.270 nan 0.000 0.433 302 M N -0.059 119.462 119.600 -0.131 0.000 2.106 302 M HA -0.212 4.267 4.480 -0.001 0.000 0.259 302 M C 2.168 178.421 176.300 -0.079 0.000 1.068 302 M CA 1.519 56.761 55.300 -0.097 0.000 1.100 302 M CB -0.469 32.089 32.600 -0.069 0.000 1.351 302 M HN 0.234 nan 8.290 nan 0.000 0.404 303 T N -0.220 114.282 114.554 -0.087 0.000 2.746 303 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 303 T C 1.535 176.163 174.700 -0.120 0.000 1.039 303 T CA 1.388 63.430 62.100 -0.098 0.000 1.142 303 T CB -0.374 68.441 68.868 -0.089 0.000 0.866 303 T HN 0.429 nan 8.240 nan 0.000 0.444 304 D N 0.380 120.717 120.400 -0.104 0.000 2.117 304 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 304 D C 2.263 178.489 176.300 -0.124 0.000 0.982 304 D CA 1.039 54.976 54.000 -0.105 0.000 0.828 304 D CB 0.064 40.820 40.800 -0.074 0.000 0.967 304 D HN 0.092 nan 8.370 nan 0.000 0.464 305 K N 1.170 121.506 120.400 -0.107 0.000 2.026 305 K HA -0.042 4.278 4.320 -0.001 0.000 0.208 305 K C 1.874 178.390 176.600 -0.140 0.000 1.048 305 K CA 1.464 57.691 56.287 -0.101 0.000 0.929 305 K CB -0.758 31.701 32.500 -0.068 0.000 0.713 305 K HN 0.033 nan 8.250 nan 0.000 0.439 306 A N 0.743 123.474 122.820 -0.147 0.000 1.908 306 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 306 A C 2.276 179.651 177.584 -0.349 0.000 1.181 306 A CA 1.866 53.785 52.037 -0.197 0.000 0.627 306 A CB -0.737 18.169 19.000 -0.157 0.000 0.818 306 A HN 0.354 nan 8.150 nan 0.000 0.445 307 I N -0.716 119.623 120.570 -0.385 0.000 2.315 307 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 307 I C 2.568 178.378 176.117 -0.511 0.000 1.117 307 I CA 1.644 62.583 61.300 -0.602 0.000 1.404 307 I CB -0.415 37.245 38.000 -0.566 0.000 1.071 307 I HN 0.576 nan 8.210 nan 0.000 0.419 308 E N 1.782 121.802 120.200 -0.299 0.000 2.051 308 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 308 E C 2.373 178.860 176.600 -0.189 0.000 0.991 308 E CA 1.333 57.620 56.400 -0.189 0.000 0.799 308 E CB -0.017 29.613 29.700 -0.116 0.000 0.748 308 E HN 0.457 nan 8.360 nan 0.000 0.449 309 L N 0.513 121.615 121.223 -0.202 0.000 2.005 309 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 309 L C 2.722 179.459 176.870 -0.222 0.000 1.072 309 L CA 0.897 55.635 54.840 -0.170 0.000 0.744 309 L CB -0.450 41.527 42.059 -0.136 0.000 0.895 309 L HN 0.223 nan 8.230 nan 0.000 0.433 310 L N -0.161 120.830 121.223 -0.386 0.000 2.275 310 L HA -0.127 4.213 4.340 -0.001 0.000 0.215 310 L C 2.696 179.312 176.870 -0.424 0.000 1.119 310 L CA 1.100 55.648 54.840 -0.487 0.000 0.790 310 L CB -0.560 40.958 42.059 -0.901 0.000 0.919 310 L HN 0.365 nan 8.230 nan 0.000 0.443 311 S N -0.839 114.624 115.700 -0.394 0.000 2.481 311 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 311 S C 1.763 176.402 174.600 0.065 0.000 0.996 311 S CA 0.366 58.549 58.200 -0.029 0.000 0.942 311 S CB -0.193 63.044 63.200 0.061 0.000 0.768 311 S HN 0.376 nan 8.310 nan 0.000 0.520 312 K N 1.777 122.173 120.400 -0.006 0.000 2.280 312 K HA 0.042 4.362 4.320 -0.001 0.000 0.202 312 K C 0.809 177.436 176.600 0.045 0.000 1.047 312 K CA 0.491 56.789 56.287 0.020 0.000 0.942 312 K CB -0.237 32.257 32.500 -0.009 0.000 0.739 312 K HN 0.346 nan 8.250 nan 0.000 0.457 313 N N 2.117 120.852 118.700 0.059 0.000 2.416 313 N HA -0.065 4.675 4.740 -0.001 0.000 0.265 313 N C 0.034 175.611 175.510 0.111 0.000 1.195 313 N CA 0.386 53.485 53.050 0.082 0.000 0.943 313 N CB 0.779 39.328 38.487 0.103 0.000 1.115 313 N HN 0.172 nan 8.380 nan 0.000 0.481 314 E N 3.166 123.415 120.200 0.081 0.000 2.153 314 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 314 E C 1.194 177.844 176.600 0.083 0.000 0.988 314 E CA 1.101 57.548 56.400 0.079 0.000 0.811 314 E CB 0.210 29.943 29.700 0.054 0.000 0.746 314 E HN 0.593 nan 8.360 nan 0.000 0.466 315 K N -0.052 120.396 120.400 0.081 0.000 2.148 315 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 315 K C 0.626 177.279 176.600 0.088 0.000 1.050 315 K CA 0.807 57.138 56.287 0.073 0.000 0.942 315 K CB 0.189 32.727 32.500 0.064 0.000 0.724 315 K HN 0.217 nan 8.250 nan 0.000 0.446 316 G N -0.532 108.354 108.800 0.143 0.000 2.381 316 G HA2 0.077 4.037 3.960 -0.001 0.000 0.672 316 G HA3 0.077 4.037 3.960 -0.001 0.000 0.672 316 G C -1.109 173.938 174.900 0.245 0.000 1.324 316 G CA -0.552 44.636 45.100 0.145 0.000 0.975 316 G HN 0.195 nan 8.290 nan 0.000 0.593 317 F N -1.981 118.022 119.950 0.088 0.000 2.685 317 F HA 0.905 5.432 4.527 -0.001 0.000 0.315 317 F C -1.253 174.630 175.800 0.139 0.000 1.126 317 F CA -2.060 55.996 58.000 0.094 0.000 0.950 317 F CB 1.781 40.805 39.000 0.039 0.000 1.360 317 F HN 0.919 nan 8.300 nan 0.000 0.469 318 F N 3.090 123.216 119.950 0.292 0.000 2.539 318 F HA 0.781 5.308 4.527 -0.001 0.000 0.318 318 F C -2.216 173.743 175.800 0.265 0.000 1.135 318 F CA -1.136 56.966 58.000 0.171 0.000 0.915 318 F CB 1.812 40.865 39.000 0.089 0.000 1.176 318 F HN 0.705 nan 8.300 nan 0.000 0.440 319 L N 6.114 126.977 121.223 -0.599 0.000 2.409 319 L HA 0.506 4.846 4.340 -0.001 0.000 0.272 319 L C -1.459 175.075 176.870 -0.560 0.000 0.980 319 L CA -0.273 54.360 54.840 -0.345 0.000 0.826 319 L CB 1.971 44.013 42.059 -0.028 0.000 1.268 319 L HN 0.766 nan 8.230 nan 0.000 0.407 320 Q N 3.819 123.444 119.800 -0.291 0.000 2.322 320 Q HA 0.737 5.077 4.340 -0.001 0.000 0.265 320 Q C -1.893 174.077 176.000 -0.049 0.000 0.985 320 Q CA -0.707 55.015 55.803 -0.134 0.000 0.849 320 Q CB 1.936 30.756 28.738 0.137 0.000 1.274 320 Q HN 0.628 nan 8.270 nan 0.000 0.449 321 V N 3.690 123.564 119.914 -0.067 0.000 2.604 321 V HA 0.475 4.594 4.120 -0.001 0.000 0.305 321 V C -0.713 175.356 176.094 -0.042 0.000 1.043 321 V CA -0.678 61.592 62.300 -0.050 0.000 0.888 321 V CB 1.760 33.538 31.823 -0.076 0.000 0.995 321 V HN 0.830 nan 8.190 nan 0.000 0.429 322 E N 2.625 122.816 120.200 -0.016 0.000 2.246 322 E HA 0.525 4.874 4.350 -0.001 0.000 0.266 322 E C -0.176 176.410 176.600 -0.024 0.000 0.880 322 E CA -0.650 55.742 56.400 -0.014 0.000 0.762 322 E CB 2.061 31.787 29.700 0.043 0.000 1.180 322 E HN 0.852 nan 8.360 nan 0.000 0.416 323 G N 3.024 111.789 108.800 -0.058 0.000 2.770 323 G HA2 0.371 4.330 3.960 -0.001 0.000 0.307 323 G HA3 0.371 4.330 3.960 -0.001 0.000 0.307 323 G C 0.620 175.497 174.900 -0.039 0.000 0.863 323 G CA 0.359 45.418 45.100 -0.067 0.000 1.595 323 G HN 0.548 nan 8.290 nan 0.000 0.496 324 A N 2.314 125.142 122.820 0.014 0.000 1.854 324 A HA 0.027 4.346 4.320 -0.001 0.000 0.214 324 A C 2.542 180.156 177.584 0.051 0.000 1.192 324 A CA 1.741 53.809 52.037 0.052 0.000 0.611 324 A CB -0.381 18.714 19.000 0.158 0.000 0.832 324 A HN 0.498 nan 8.150 nan 0.000 0.442 325 S N 0.154 115.942 115.700 0.147 0.000 2.493 325 S HA -0.078 4.392 4.470 -0.001 0.000 0.243 325 S C 1.574 176.207 174.600 0.056 0.000 0.991 325 S CA 0.981 59.319 58.200 0.230 0.000 0.957 325 S CB -0.638 62.688 63.200 0.209 0.000 0.756 325 S HN 0.518 nan 8.310 nan 0.000 0.521 326 I N 1.707 122.256 120.570 -0.035 0.000 2.151 326 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 326 I C 2.559 178.618 176.117 -0.097 0.000 1.080 326 I CA 1.606 62.861 61.300 -0.076 0.000 1.339 326 I CB -0.398 37.541 38.000 -0.102 0.000 1.039 326 I HN 0.376 nan 8.210 nan 0.000 0.409 327 D N 0.309 120.643 120.400 -0.109 0.000 2.117 327 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 327 D C 2.006 178.335 176.300 0.049 0.000 0.982 327 D CA 1.576 55.544 54.000 -0.053 0.000 0.828 327 D CB -0.022 40.806 40.800 0.048 0.000 0.967 327 D HN 0.483 nan 8.370 nan 0.000 0.464 328 H N 0.128 119.338 119.070 0.233 0.000 2.319 328 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 328 H C 2.370 177.777 175.328 0.131 0.000 1.092 328 H CA 1.442 57.628 56.048 0.229 0.000 1.302 328 H CB 0.056 29.893 29.762 0.125 0.000 1.373 328 H HN 0.115 nan 8.280 nan 0.000 0.497 329 Q N 0.460 120.348 119.800 0.147 0.000 2.170 329 Q HA -0.152 4.188 4.340 -0.001 0.000 0.203 329 Q C 1.682 177.664 176.000 -0.029 0.000 0.976 329 Q CA 0.952 56.787 55.803 0.053 0.000 0.858 329 Q CB -0.159 28.596 28.738 0.028 0.000 0.907 329 Q HN 0.576 nan 8.270 nan 0.000 0.433 330 D N -0.116 120.212 120.400 -0.121 0.000 2.117 330 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 330 D C 1.726 177.923 176.300 -0.171 0.000 0.982 330 D CA 0.810 54.669 54.000 -0.235 0.000 0.828 330 D CB 0.154 40.435 40.800 -0.866 0.000 0.967 330 D HN 0.354 nan 8.370 nan 0.000 0.464 331 H N -0.065 118.972 119.070 -0.056 0.000 2.421 331 H HA -0.019 4.536 4.556 -0.000 0.000 0.298 331 H C 1.625 176.961 175.328 0.014 0.000 1.087 331 H CA 1.266 57.394 56.048 0.134 0.000 1.330 331 H CB 0.101 29.993 29.762 0.216 0.000 1.388 331 H HN 0.120 nan 8.280 nan 0.000 0.526 332 A N 0.292 123.163 122.820 0.084 0.000 2.238 332 A HA 0.408 4.728 4.320 -0.001 0.000 0.208 332 A C 1.565 179.033 177.584 -0.193 0.000 1.177 332 A CA 0.755 52.781 52.037 -0.019 0.000 0.804 332 A CB -0.173 18.836 19.000 0.015 0.000 0.823 332 A HN 0.409 nan 8.150 nan 0.000 0.482 333 A N -0.236 122.310 122.820 -0.456 0.000 2.869 333 A HA -0.181 4.138 4.320 -0.001 0.000 0.280 333 A C 0.204 177.430 177.584 -0.596 0.000 1.458 333 A CA 0.861 52.268 52.037 -1.049 0.000 0.776 333 A CB -2.415 16.199 19.000 -0.643 0.000 1.028 333 A HN 0.615 nan 8.150 nan 0.000 0.547 334 N N -0.539 117.971 118.700 -0.317 0.000 2.626 334 N HA 0.421 5.161 4.740 -0.001 0.000 0.242 334 N C -1.821 173.688 175.510 -0.002 0.000 1.005 334 N CA -1.723 51.265 53.050 -0.103 0.000 0.905 334 N CB 1.277 39.736 38.487 -0.046 0.000 1.128 334 N HN 0.053 nan 8.380 nan 0.000 0.512 335 P HA -0.082 nan 4.420 nan 0.000 0.215 335 P C 1.271 178.596 177.300 0.040 0.000 1.157 335 P CA 1.116 64.285 63.100 0.116 0.000 0.874 335 P CB 0.395 32.169 31.700 0.124 0.000 0.790 336 c N -1.162 117.456 118.600 0.030 0.000 2.429 336 c HA -0.049 4.521 4.570 -0.001 0.000 0.277 336 c C 2.936 177.113 174.090 0.144 0.000 1.262 336 c CA 1.552 57.935 56.329 0.090 0.000 1.733 336 c CB -2.017 40.547 42.510 0.091 0.000 2.010 336 c HN 0.319 nan 8.230 nan 0.000 0.483 337 G N -0.779 108.069 108.800 0.080 0.000 2.404 337 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.215 337 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.215 337 G C 1.558 176.448 174.900 -0.017 0.000 1.174 337 G CA 0.888 46.015 45.100 0.045 0.000 0.780 337 G HN 0.665 nan 8.290 nan 0.000 0.537 338 Q N -0.108 119.689 119.800 -0.004 0.000 2.061 338 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 338 Q C 2.570 178.526 176.000 -0.074 0.000 0.984 338 Q CA 1.426 57.212 55.803 -0.028 0.000 0.846 338 Q CB -0.221 28.531 28.738 0.024 0.000 0.902 338 Q HN 0.563 nan 8.270 nan 0.000 0.421 339 I N 0.064 120.597 120.570 -0.062 0.000 2.252 339 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 339 I C 2.360 178.266 176.117 -0.351 0.000 1.102 339 I CA 0.956 62.198 61.300 -0.098 0.000 1.385 339 I CB -0.597 37.397 38.000 -0.010 0.000 1.064 339 I HN 0.361 nan 8.210 nan 0.000 0.414 340 G N 0.600 109.075 108.800 -0.540 0.000 2.440 340 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 340 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 340 G C 1.482 175.987 174.900 -0.659 0.000 1.154 340 G CA 0.528 44.935 45.100 -1.155 0.000 0.767 340 G HN 0.294 nan 8.290 nan 0.000 0.552 341 E N 0.459 120.440 120.200 -0.366 0.000 2.338 341 E HA -0.045 4.305 4.350 -0.001 0.000 0.197 341 E C 2.540 178.982 176.600 -0.263 0.000 1.007 341 E CA 0.952 57.200 56.400 -0.254 0.000 0.849 341 E CB -0.410 29.206 29.700 -0.141 0.000 0.774 341 E HN 0.375 nan 8.360 nan 0.000 0.506 342 T N 0.504 114.887 114.554 -0.285 0.000 2.937 342 T HA -0.012 4.338 4.350 -0.001 0.000 0.260 342 T C 2.144 176.592 174.700 -0.421 0.000 1.051 342 T CA 0.502 62.422 62.100 -0.298 0.000 1.141 342 T CB 0.032 68.777 68.868 -0.205 0.000 0.879 342 T HN -0.030 nan 8.240 nan 0.000 0.459 343 V N 2.024 121.694 119.914 -0.407 0.000 2.358 343 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 343 V C 2.407 178.305 176.094 -0.327 0.000 1.047 343 V CA 1.906 63.988 62.300 -0.364 0.000 1.035 343 V CB -0.556 31.053 31.823 -0.356 0.000 0.658 343 V HN 0.460 nan 8.190 nan 0.000 0.452 344 D N -0.057 120.141 120.400 -0.336 0.000 2.097 344 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 344 D C 1.976 178.140 176.300 -0.226 0.000 0.989 344 D CA 1.367 55.216 54.000 -0.250 0.000 0.827 344 D CB -0.164 40.489 40.800 -0.244 0.000 0.966 344 D HN 0.265 nan 8.370 nan 0.000 0.456 345 L N 0.769 121.840 121.223 -0.253 0.000 2.042 345 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 345 L C 1.761 178.473 176.870 -0.263 0.000 1.076 345 L CA 2.213 56.912 54.840 -0.235 0.000 0.749 345 L CB -1.129 40.786 42.059 -0.239 0.000 0.893 345 L HN 0.080 nan 8.230 nan 0.000 0.432 346 D N -0.762 119.419 120.400 -0.365 0.000 2.158 346 D HA -0.264 4.376 4.640 -0.001 0.000 0.197 346 D C 2.013 178.179 176.300 -0.223 0.000 0.995 346 D CA 1.679 55.455 54.000 -0.374 0.000 0.846 346 D CB -0.021 40.424 40.800 -0.592 0.000 0.941 346 D HN 0.570 nan 8.370 nan 0.000 0.456 347 E N -0.547 119.545 120.200 -0.180 0.000 2.077 347 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 347 E C 2.102 178.637 176.600 -0.108 0.000 0.989 347 E CA 1.008 57.337 56.400 -0.117 0.000 0.800 347 E CB -0.160 29.482 29.700 -0.098 0.000 0.746 347 E HN 0.410 nan 8.360 nan 0.000 0.452 348 A N 0.549 123.295 122.820 -0.123 0.000 1.898 348 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 348 A C 2.433 179.955 177.584 -0.103 0.000 1.181 348 A CA 1.027 53.000 52.037 -0.107 0.000 0.620 348 A CB -0.523 18.410 19.000 -0.112 0.000 0.819 348 A HN 0.130 nan 8.150 nan 0.000 0.442 349 V N 0.282 120.118 119.914 -0.130 0.000 2.469 349 V HA -0.332 3.787 4.120 -0.001 0.000 0.251 349 V C 2.594 178.629 176.094 -0.098 0.000 1.064 349 V CA 2.241 64.468 62.300 -0.121 0.000 1.066 349 V CB -0.995 30.735 31.823 -0.156 0.000 0.667 349 V HN 0.646 nan 8.190 nan 0.000 0.461 350 Q N -0.429 119.312 119.800 -0.098 0.000 2.079 350 Q HA -0.128 4.211 4.340 -0.001 0.000 0.200 350 Q C 2.512 178.485 176.000 -0.044 0.000 0.974 350 Q CA 1.010 56.768 55.803 -0.075 0.000 0.840 350 Q CB -0.246 28.451 28.738 -0.067 0.000 0.898 350 Q HN 0.512 nan 8.270 nan 0.000 0.430 351 R N 0.548 121.023 120.500 -0.040 0.000 2.120 351 R HA -0.054 4.286 4.340 -0.001 0.000 0.234 351 R C 2.003 178.316 176.300 0.021 0.000 1.123 351 R CA 1.239 57.330 56.100 -0.014 0.000 0.975 351 R CB -0.695 29.585 30.300 -0.033 0.000 0.866 351 R HN 0.257 nan 8.270 nan 0.000 0.446 352 A N 0.957 123.778 122.820 0.003 0.000 1.968 352 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 352 A C 2.306 179.944 177.584 0.089 0.000 1.169 352 A CA 0.670 52.741 52.037 0.057 0.000 0.638 352 A CB -0.283 18.727 19.000 0.016 0.000 0.812 352 A HN 0.151 nan 8.150 nan 0.000 0.446 353 L N -0.893 120.328 121.223 -0.003 0.000 2.131 353 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 353 L C 2.480 179.315 176.870 -0.058 0.000 1.087 353 L CA 1.081 55.870 54.840 -0.086 0.000 0.767 353 L CB -0.551 41.398 42.059 -0.183 0.000 0.917 353 L HN 0.464 nan 8.230 nan 0.000 0.441 354 E N 0.009 120.208 120.200 -0.002 0.000 2.058 354 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 354 E C 1.986 178.628 176.600 0.069 0.000 0.997 354 E CA 1.648 58.060 56.400 0.020 0.000 0.801 354 E CB -0.196 29.525 29.700 0.036 0.000 0.746 354 E HN 0.349 nan 8.360 nan 0.000 0.450 355 F N 1.588 121.542 119.950 0.007 0.000 2.075 355 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 355 F C 2.251 178.088 175.800 0.061 0.000 1.113 355 F CA 1.566 59.591 58.000 0.042 0.000 1.218 355 F CB -0.581 38.459 39.000 0.067 0.000 0.984 355 F HN -0.050 nan 8.300 nan 0.000 0.472 356 A N 0.478 123.310 122.820 0.020 0.000 1.917 356 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 356 A C 2.376 179.963 177.584 0.004 0.000 1.182 356 A CA 2.136 54.164 52.037 -0.014 0.000 0.633 356 A CB -1.044 18.084 19.000 0.215 0.000 0.819 356 A HN 0.516 nan 8.150 nan 0.000 0.448 357 K N -0.320 120.082 120.400 0.004 0.000 2.032 357 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 357 K C 2.080 178.667 176.600 -0.022 0.000 1.048 357 K CA 1.879 58.180 56.287 0.024 0.000 0.927 357 K CB -0.166 32.297 32.500 -0.061 0.000 0.712 357 K HN 0.514 nan 8.250 nan 0.000 0.441 358 K N 0.198 120.540 120.400 -0.096 0.000 2.031 358 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 358 K C 2.158 178.657 176.600 -0.167 0.000 1.049 358 K CA 0.861 57.083 56.287 -0.109 0.000 0.939 358 K CB -0.072 32.373 32.500 -0.091 0.000 0.717 358 K HN 0.124 nan 8.250 nan 0.000 0.438 359 E N 0.260 120.252 120.200 -0.346 0.000 2.077 359 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 359 E C 1.327 177.806 176.600 -0.202 0.000 0.989 359 E CA 1.592 57.762 56.400 -0.383 0.000 0.800 359 E CB -0.005 29.181 29.700 -0.857 0.000 0.746 359 E HN 0.490 nan 8.360 nan 0.000 0.452 360 G N 0.627 109.333 108.800 -0.155 0.000 2.205 360 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.261 360 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.261 360 G C 0.538 175.381 174.900 -0.095 0.000 0.980 360 G CA 0.511 45.556 45.100 -0.091 0.000 0.632 360 G HN 0.345 nan 8.290 nan 0.000 0.533 361 N N 0.580 119.219 118.700 -0.102 0.000 2.451 361 N HA 0.185 4.925 4.740 -0.001 0.000 0.271 361 N C -0.585 174.881 175.510 -0.074 0.000 1.410 361 N CA 0.227 53.230 53.050 -0.078 0.000 0.884 361 N CB 1.199 39.653 38.487 -0.056 0.000 1.332 361 N HN 0.276 nan 8.380 nan 0.000 0.498 362 T N 1.344 115.856 114.554 -0.069 0.000 2.807 362 T HA 0.341 4.691 4.350 -0.001 0.000 0.279 362 T C -0.410 174.285 174.700 -0.009 0.000 0.993 362 T CA -0.452 61.630 62.100 -0.031 0.000 0.970 362 T CB 2.102 70.996 68.868 0.044 0.000 0.950 362 T HN -0.001 nan 8.240 nan 0.000 0.441 363 L N 5.212 126.426 121.223 -0.015 0.000 2.257 363 L HA 0.619 4.959 4.340 -0.001 0.000 0.290 363 L C -0.881 176.005 176.870 0.027 0.000 1.044 363 L CA -0.308 54.534 54.840 0.002 0.000 0.810 363 L CB 0.514 42.578 42.059 0.008 0.000 1.193 363 L HN 0.428 nan 8.230 nan 0.000 0.425 364 V N 6.884 126.845 119.914 0.079 0.000 2.483 364 V HA 0.540 4.660 4.120 -0.001 0.000 0.295 364 V C 0.042 176.150 176.094 0.023 0.000 1.035 364 V CA -0.443 61.895 62.300 0.063 0.000 0.896 364 V CB 1.703 33.596 31.823 0.117 0.000 0.986 364 V HN 0.628 nan 8.190 nan 0.000 0.447 365 I N 4.430 124.978 120.570 -0.037 0.000 2.533 365 I HA 0.549 4.719 4.170 -0.001 0.000 0.290 365 I C -1.002 175.039 176.117 -0.128 0.000 1.056 365 I CA -0.783 60.471 61.300 -0.077 0.000 1.057 365 I CB 2.340 40.285 38.000 -0.091 0.000 1.240 365 I HN 0.256 nan 8.210 nan 0.000 0.423 366 V N 4.698 124.528 119.914 -0.140 0.000 2.444 366 V HA 0.728 4.848 4.120 -0.001 0.000 0.294 366 V C -0.156 175.808 176.094 -0.217 0.000 1.022 366 V CA -0.217 61.980 62.300 -0.171 0.000 0.850 366 V CB 1.777 33.515 31.823 -0.141 0.000 0.992 366 V HN 0.896 nan 8.190 nan 0.000 0.426 367 T N 2.813 117.212 114.554 -0.259 0.000 2.653 367 T HA 0.830 5.180 4.350 -0.001 0.000 0.306 367 T C -1.481 173.067 174.700 -0.254 0.000 1.426 367 T CA 0.361 62.289 62.100 -0.286 0.000 1.008 367 T CB 1.847 70.456 68.868 -0.432 0.000 1.692 367 T HN 1.098 nan 8.240 nan 0.000 0.483 368 A N 0.469 123.168 122.820 -0.202 0.000 2.423 368 A HA 0.678 4.998 4.320 -0.001 0.000 0.304 368 A C 0.508 178.026 177.584 -0.110 0.000 1.104 368 A CA 0.013 51.938 52.037 -0.186 0.000 0.757 368 A CB 1.289 20.183 19.000 -0.177 0.000 1.313 368 A HN 0.875 nan 8.150 nan 0.000 0.423 369 D N -0.287 120.005 120.400 -0.180 0.000 2.194 369 D HA 0.084 4.724 4.640 -0.001 0.000 0.204 369 D C 0.490 176.612 176.300 -0.296 0.000 0.964 369 D CA 1.995 55.996 54.000 0.001 0.000 0.846 369 D CB -0.299 40.590 40.800 0.148 0.000 0.962 369 D HN 0.794 nan 8.370 nan 0.000 0.490 370 H N -2.354 116.509 119.070 -0.344 0.000 2.932 370 H HA 0.734 5.289 4.556 -0.001 0.000 0.307 370 H C -1.225 173.910 175.328 -0.322 0.000 1.391 370 H CA -0.952 54.677 56.048 -0.698 0.000 1.130 370 H CB 0.738 30.256 29.762 -0.406 0.000 1.836 370 H HN 0.082 nan 8.280 nan 0.000 0.522 371 A N 0.329 123.216 122.820 0.112 0.000 2.246 371 A HA 0.529 4.849 4.320 -0.001 0.000 0.291 371 A C -0.471 177.243 177.584 0.216 0.000 1.103 371 A CA -0.205 51.940 52.037 0.180 0.000 0.844 371 A CB 0.426 19.557 19.000 0.220 0.000 1.136 371 A HN 0.777 nan 8.150 nan 0.000 0.500 372 H N -1.923 117.206 119.070 0.099 0.000 3.043 372 H HA 0.624 5.180 4.556 -0.001 0.000 0.302 372 H C 1.150 176.514 175.328 0.060 0.000 1.506 372 H CA 0.171 56.260 56.048 0.068 0.000 1.282 372 H CB 1.842 31.613 29.762 0.016 0.000 1.914 372 H HN 0.602 nan 8.280 nan 0.000 0.625 373 A N 0.322 123.423 122.820 0.469 0.000 1.929 373 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 373 A C 0.898 178.506 177.584 0.040 0.000 1.176 373 A CA 1.003 53.197 52.037 0.261 0.000 0.628 373 A CB -0.676 18.552 19.000 0.378 0.000 0.816 373 A HN 0.556 nan 8.150 nan 0.000 0.444 374 S N 0.150 115.784 115.700 -0.110 0.000 2.549 374 S HA 0.390 4.860 4.470 -0.001 0.000 0.286 374 S C -0.339 174.133 174.600 -0.214 0.000 1.314 374 S CA -0.292 57.652 58.200 -0.426 0.000 1.062 374 S CB 0.547 63.404 63.200 -0.573 0.000 0.865 374 S HN 0.505 nan 8.310 nan 0.000 0.498 375 Q N 1.512 121.167 119.800 -0.242 0.000 2.359 375 Q HA 0.495 4.835 4.340 -0.001 0.000 0.274 375 Q C -1.060 174.876 176.000 -0.106 0.000 1.074 375 Q CA -0.591 55.143 55.803 -0.114 0.000 0.810 375 Q CB 2.277 30.974 28.738 -0.067 0.000 1.342 375 Q HN 0.732 nan 8.270 nan 0.000 0.427 376 I N 2.922 123.461 120.570 -0.052 0.000 2.312 376 I HA 0.270 4.439 4.170 -0.001 0.000 0.291 376 I C 0.086 176.195 176.117 -0.014 0.000 1.031 376 I CA -0.580 60.705 61.300 -0.025 0.000 1.293 376 I CB 0.668 38.667 38.000 -0.003 0.000 1.403 376 I HN 0.330 nan 8.210 nan 0.000 0.484 377 V N 3.328 123.235 119.914 -0.010 0.000 3.126 377 V HA 0.860 4.980 4.120 -0.001 0.000 0.314 377 V C 0.303 176.397 176.094 0.000 0.000 1.138 377 V CA -1.054 61.244 62.300 -0.004 0.000 1.034 377 V CB 1.540 33.361 31.823 -0.003 0.000 1.075 377 V HN 0.727 nan 8.190 nan 0.000 0.442 378 A N 1.506 124.326 122.820 -0.001 0.000 2.466 378 A HA 0.495 4.815 4.320 -0.001 0.000 0.238 378 A C -1.270 176.311 177.584 -0.006 0.000 1.074 378 A CA -0.335 51.701 52.037 -0.003 0.000 0.774 378 A CB -0.587 18.410 19.000 -0.005 0.000 1.015 378 A HN 0.858 nan 8.150 nan 0.000 0.498 379 P HA -0.158 nan 4.420 nan 0.000 0.216 379 P C 0.385 177.672 177.300 -0.022 0.000 1.150 379 P CA 1.786 64.881 63.100 -0.008 0.000 0.843 379 P CB 0.007 31.703 31.700 -0.006 0.000 0.787 380 D N -2.799 117.585 120.400 -0.027 0.000 2.336 380 D HA 0.001 4.640 4.640 -0.001 0.000 0.228 380 D C -0.130 176.135 176.300 -0.057 0.000 1.120 380 D CA 0.046 54.020 54.000 -0.044 0.000 0.839 380 D CB -1.360 39.418 40.800 -0.036 0.000 0.932 380 D HN -0.031 nan 8.370 nan 0.000 0.509 381 T N 0.924 115.451 114.554 -0.044 0.000 2.934 381 T HA 0.001 4.351 4.350 -0.001 0.000 0.306 381 T C 0.191 174.842 174.700 -0.081 0.000 1.042 381 T CA 0.074 62.150 62.100 -0.040 0.000 1.145 381 T CB 0.880 69.739 68.868 -0.016 0.000 0.982 381 T HN 0.097 nan 8.240 nan 0.000 0.544 382 K N 2.193 122.547 120.400 -0.076 0.000 2.419 382 K HA 0.572 4.892 4.320 -0.001 0.000 0.244 382 K C -0.455 176.167 176.600 0.036 0.000 1.045 382 K CA -0.476 55.733 56.287 -0.131 0.000 1.004 382 K CB 0.276 32.690 32.500 -0.143 0.000 1.376 382 K HN 0.696 nan 8.250 nan 0.000 0.460 383 A N 3.480 126.349 122.820 0.082 0.000 2.294 383 A HA 0.520 4.840 4.320 -0.001 0.000 0.330 383 A C -1.776 175.953 177.584 0.242 0.000 1.133 383 A CA -1.375 50.747 52.037 0.141 0.000 0.836 383 A CB 0.448 19.510 19.000 0.103 0.000 1.190 383 A HN 0.651 nan 8.150 nan 0.000 0.492 384 P HA 0.047 nan 4.420 nan 0.000 0.231 384 P C 0.907 178.373 177.300 0.278 0.000 1.168 384 P CA 1.342 64.600 63.100 0.263 0.000 0.779 384 P CB 0.327 32.120 31.700 0.154 0.000 0.844 385 G N 0.373 109.313 108.800 0.232 0.000 3.075 385 G HA2 0.521 4.481 3.960 -0.001 0.000 0.156 385 G HA3 0.521 4.481 3.960 -0.001 0.000 0.156 385 G C -0.606 174.444 174.900 0.250 0.000 1.403 385 G CA -0.570 44.664 45.100 0.223 0.000 1.033 385 G HN 0.041 nan 8.290 nan 0.000 0.589 386 L N 1.180 122.537 121.223 0.223 0.000 2.295 386 L HA 0.577 4.916 4.340 -0.001 0.000 0.285 386 L C 0.128 177.144 176.870 0.242 0.000 1.035 386 L CA -0.611 54.355 54.840 0.210 0.000 0.806 386 L CB 1.753 43.913 42.059 0.167 0.000 1.214 386 L HN 0.685 nan 8.230 nan 0.000 0.426 387 T N 0.045 114.705 114.554 0.177 0.000 2.864 387 T HA 0.629 4.978 4.350 -0.001 0.000 0.299 387 T C -0.974 173.801 174.700 0.125 0.000 1.166 387 T CA -0.861 61.333 62.100 0.157 0.000 1.007 387 T CB 2.611 71.534 68.868 0.092 0.000 1.219 387 T HN 0.632 nan 8.240 nan 0.000 0.506 388 Q N 0.008 119.879 119.800 0.117 0.000 2.386 388 Q HA 0.621 4.960 4.340 -0.001 0.000 0.274 388 Q C -1.983 174.064 176.000 0.079 0.000 1.011 388 Q CA -0.969 54.889 55.803 0.093 0.000 0.867 388 Q CB 2.124 30.928 28.738 0.110 0.000 1.409 388 Q HN 1.187 nan 8.270 nan 0.000 0.395 389 A N 4.053 126.911 122.820 0.063 0.000 2.301 389 A HA 0.721 5.040 4.320 -0.001 0.000 0.312 389 A C -1.185 176.447 177.584 0.081 0.000 1.182 389 A CA -0.471 51.602 52.037 0.060 0.000 0.826 389 A CB 0.640 19.663 19.000 0.039 0.000 1.134 389 A HN 0.565 nan 8.150 nan 0.000 0.501 390 L N 1.884 123.174 121.223 0.111 0.000 2.362 390 L HA 0.382 4.722 4.340 -0.001 0.000 0.271 390 L C -0.416 176.555 176.870 0.168 0.000 1.002 390 L CA -0.528 54.419 54.840 0.179 0.000 0.818 390 L CB 1.610 43.839 42.059 0.283 0.000 1.298 390 L HN 0.806 nan 8.230 nan 0.000 0.420 391 N N 0.811 119.604 118.700 0.155 0.000 2.406 391 N HA 0.305 5.044 4.740 -0.001 0.000 0.251 391 N C 0.284 175.753 175.510 -0.067 0.000 1.069 391 N CA -0.206 52.869 53.050 0.041 0.000 0.947 391 N CB 1.197 39.686 38.487 0.004 0.000 1.111 391 N HN 0.673 nan 8.380 nan 0.000 0.497 392 T N -0.905 113.581 114.554 -0.113 0.000 2.788 392 T HA 0.160 4.510 4.350 -0.001 0.000 0.280 392 T C 1.301 175.811 174.700 -0.317 0.000 0.984 392 T CA -0.542 61.385 62.100 -0.288 0.000 0.972 392 T CB 1.111 69.914 68.868 -0.109 0.000 1.039 392 T HN 0.328 nan 8.240 nan 0.000 0.530 393 K N 0.159 120.350 120.400 -0.348 0.000 2.211 393 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 393 K C 1.440 177.957 176.600 -0.137 0.000 1.047 393 K CA 1.665 57.813 56.287 -0.232 0.000 0.935 393 K CB -0.596 31.799 32.500 -0.176 0.000 0.728 393 K HN 0.629 nan 8.250 nan 0.000 0.452 394 D N -0.429 119.904 120.400 -0.112 0.000 2.363 394 D HA 0.041 4.680 4.640 -0.001 0.000 0.226 394 D C 0.549 176.810 176.300 -0.065 0.000 1.020 394 D CA 1.092 55.048 54.000 -0.073 0.000 0.892 394 D CB 0.155 40.923 40.800 -0.053 0.000 0.900 394 D HN 0.475 nan 8.370 nan 0.000 0.531 395 G N 0.643 109.395 108.800 -0.079 0.000 2.182 395 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.248 395 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.248 395 G C 0.201 175.075 174.900 -0.044 0.000 1.042 395 G CA 0.239 45.302 45.100 -0.061 0.000 0.775 395 G HN 0.630 nan 8.290 nan 0.000 0.501 396 A N -1.472 121.323 122.820 -0.042 0.000 2.530 396 A HA 0.926 5.245 4.320 -0.001 0.000 0.288 396 A C -0.259 177.320 177.584 -0.009 0.000 1.172 396 A CA -0.282 51.741 52.037 -0.022 0.000 0.733 396 A CB 1.838 20.827 19.000 -0.018 0.000 1.320 396 A HN 1.228 nan 8.150 nan 0.000 0.419 397 V N 1.364 121.280 119.914 0.004 0.000 2.439 397 V HA 0.521 4.640 4.120 -0.001 0.000 0.282 397 V C 0.052 176.165 176.094 0.032 0.000 1.039 397 V CA -0.055 62.258 62.300 0.022 0.000 0.913 397 V CB 1.180 33.014 31.823 0.017 0.000 0.983 397 V HN 0.866 nan 8.190 nan 0.000 0.460 398 M N 5.680 125.314 119.600 0.058 0.000 2.321 398 M HA 0.642 5.122 4.480 -0.001 0.000 0.315 398 M C -1.648 174.690 176.300 0.062 0.000 1.052 398 M CA -0.488 54.848 55.300 0.061 0.000 0.936 398 M CB 1.871 34.525 32.600 0.091 0.000 1.639 398 M HN 0.414 nan 8.290 nan 0.000 0.433 399 V N 6.059 125.997 119.914 0.040 0.000 2.398 399 V HA 0.478 4.597 4.120 -0.001 0.000 0.286 399 V C -0.257 175.853 176.094 0.027 0.000 1.026 399 V CA -0.460 61.863 62.300 0.037 0.000 0.868 399 V CB 1.671 33.507 31.823 0.021 0.000 0.982 399 V HN 0.955 nan 8.190 nan 0.000 0.443 400 M N 3.356 122.980 119.600 0.039 0.000 2.404 400 M HA 0.534 5.014 4.480 -0.001 0.000 0.338 400 M C -0.212 176.079 176.300 -0.014 0.000 1.150 400 M CA -0.032 55.261 55.300 -0.013 0.000 1.016 400 M CB 2.093 34.695 32.600 0.004 0.000 1.672 400 M HN 0.660 nan 8.290 nan 0.000 0.448 401 S N 2.111 117.725 115.700 -0.144 0.000 2.532 401 S HA 0.644 5.114 4.470 -0.001 0.000 0.299 401 S C -1.913 172.538 174.600 -0.247 0.000 1.105 401 S CA -0.523 57.632 58.200 -0.074 0.000 1.018 401 S CB 0.717 63.908 63.200 -0.016 0.000 1.021 401 S HN 0.513 nan 8.310 nan 0.000 0.483 402 Y N 2.242 122.581 120.300 0.065 0.000 2.376 402 Y HA 0.553 5.103 4.550 -0.000 0.000 0.326 402 Y C 0.943 176.893 175.900 0.083 0.000 0.970 402 Y CA -0.799 57.345 58.100 0.073 0.000 1.248 402 Y CB 1.890 40.392 38.460 0.070 0.000 1.117 402 Y HN 0.816 nan 8.280 nan 0.000 0.476 403 G N 1.874 110.783 108.800 0.182 0.000 4.716 403 G HA2 0.012 3.972 3.960 -0.001 0.000 0.282 403 G HA3 0.012 3.972 3.960 -0.001 0.000 0.282 403 G C 0.131 175.104 174.900 0.122 0.000 1.173 403 G CA -0.485 44.705 45.100 0.149 0.000 0.913 403 G HN 0.571 nan 8.290 nan 0.000 0.566 404 N N -0.804 117.978 118.700 0.136 0.000 2.187 404 N HA 0.198 4.938 4.740 -0.001 0.000 0.212 404 N C -0.101 175.468 175.510 0.099 0.000 1.152 404 N CA -0.286 52.829 53.050 0.109 0.000 0.872 404 N CB 0.996 39.548 38.487 0.108 0.000 1.025 404 N HN 0.056 nan 8.380 nan 0.000 0.514 405 S N -0.753 115.010 115.700 0.105 0.000 2.535 405 S HA 0.293 4.762 4.470 -0.001 0.000 0.272 405 S C -0.527 174.117 174.600 0.074 0.000 1.149 405 S CA -0.543 57.708 58.200 0.084 0.000 0.888 405 S CB 1.213 64.469 63.200 0.092 0.000 1.110 405 S HN 0.158 nan 8.310 nan 0.000 0.463 406 E N 1.064 121.294 120.200 0.050 0.000 2.452 406 E HA 0.103 4.452 4.350 -0.001 0.000 0.197 406 E C -0.126 176.491 176.600 0.028 0.000 1.022 406 E CA 0.138 56.559 56.400 0.034 0.000 0.890 406 E CB 0.325 30.036 29.700 0.018 0.000 0.918 406 E HN 0.527 nan 8.360 nan 0.000 0.496 407 E N 0.807 121.028 120.200 0.035 0.000 2.405 407 E HA -0.008 4.342 4.350 -0.001 0.000 0.253 407 E C 0.746 177.367 176.600 0.036 0.000 1.257 407 E CA 0.081 56.498 56.400 0.029 0.000 0.960 407 E CB 0.414 30.131 29.700 0.028 0.000 1.077 407 E HN -0.046 nan 8.360 nan 0.000 0.512 408 D N -0.450 119.967 120.400 0.028 0.000 2.219 408 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 408 D C 0.260 176.590 176.300 0.051 0.000 0.970 408 D CA 0.870 54.888 54.000 0.029 0.000 0.851 408 D CB 0.173 40.982 40.800 0.015 0.000 0.943 408 D HN 0.110 nan 8.370 nan 0.000 0.488 409 S N 0.716 116.460 115.700 0.073 0.000 2.451 409 S HA 0.157 4.627 4.470 -0.001 0.000 0.301 409 S C -0.158 174.568 174.600 0.209 0.000 1.116 409 S CA -0.818 57.469 58.200 0.144 0.000 1.093 409 S CB 1.287 64.553 63.200 0.110 0.000 1.017 409 S HN -0.139 nan 8.310 nan 0.000 0.482 410 Q N 2.894 122.854 119.800 0.267 0.000 2.394 410 Q HA 0.305 4.645 4.340 -0.001 0.000 0.248 410 Q C 0.023 176.232 176.000 0.349 0.000 0.992 410 Q CA 0.280 56.248 55.803 0.276 0.000 0.888 410 Q CB 0.523 29.443 28.738 0.302 0.000 1.257 410 Q HN 0.698 nan 8.270 nan 0.000 0.462 411 E N 0.613 120.948 120.200 0.225 0.000 2.250 411 E HA 0.245 4.594 4.350 -0.001 0.000 0.269 411 E C -0.491 176.104 176.600 -0.008 0.000 1.018 411 E CA -0.535 55.927 56.400 0.103 0.000 0.873 411 E CB 0.910 30.640 29.700 0.049 0.000 1.134 411 E HN 0.468 nan 8.360 nan 0.000 0.403 412 H N 0.160 119.009 119.070 -0.367 0.000 2.757 412 H HA 0.124 4.680 4.556 -0.001 0.000 0.370 412 H C 0.187 175.400 175.328 -0.191 0.000 1.172 412 H CA -0.134 55.579 56.048 -0.557 0.000 1.426 412 H CB 0.778 30.105 29.762 -0.725 0.000 1.438 412 H HN 0.450 nan 8.280 nan 0.000 0.612 413 T N -1.651 112.937 114.554 0.056 0.000 2.906 413 T HA 0.353 4.703 4.350 -0.001 0.000 0.295 413 T C 1.099 175.920 174.700 0.201 0.000 1.075 413 T CA -0.595 61.576 62.100 0.119 0.000 1.005 413 T CB 1.690 70.627 68.868 0.116 0.000 1.136 413 T HN 0.627 nan 8.240 nan 0.000 0.498 414 G N 0.313 109.227 108.800 0.189 0.000 2.985 414 G HA2 0.194 4.153 3.960 -0.001 0.000 0.209 414 G HA3 0.194 4.153 3.960 -0.001 0.000 0.209 414 G C 0.632 175.638 174.900 0.178 0.000 1.165 414 G CA 0.046 45.281 45.100 0.225 0.000 0.776 414 G HN 0.890 nan 8.290 nan 0.000 0.541 415 S N 0.550 116.359 115.700 0.181 0.000 2.558 415 S HA 0.163 4.633 4.470 -0.001 0.000 0.288 415 S C 0.908 175.621 174.600 0.188 0.000 1.318 415 S CA -0.463 57.823 58.200 0.144 0.000 1.056 415 S CB 0.368 63.650 63.200 0.136 0.000 0.853 415 S HN 0.618 nan 8.310 nan 0.000 0.505 416 Q N 2.801 122.666 119.800 0.107 0.000 2.421 416 Q HA 0.451 4.791 4.340 -0.001 0.000 0.255 416 Q C -0.490 175.657 176.000 0.245 0.000 1.013 416 Q CA -0.396 55.499 55.803 0.152 0.000 0.895 416 Q CB 0.220 29.026 28.738 0.114 0.000 1.271 416 Q HN 0.571 nan 8.270 nan 0.000 0.460 417 L N -2.172 119.241 121.223 0.317 0.000 2.491 417 L HA 0.594 4.934 4.340 -0.001 0.000 0.254 417 L C -0.442 176.502 176.870 0.122 0.000 1.048 417 L CA -1.448 53.518 54.840 0.210 0.000 0.855 417 L CB 1.450 43.631 42.059 0.204 0.000 1.466 417 L HN 0.744 nan 8.230 nan 0.000 0.409 418 R N 0.831 121.351 120.500 0.033 0.000 2.640 418 R HA 0.485 4.824 4.340 -0.001 0.000 0.270 418 R C -1.051 175.136 176.300 -0.188 0.000 1.024 418 R CA 0.170 56.243 56.100 -0.045 0.000 1.085 418 R CB 0.289 30.574 30.300 -0.025 0.000 0.963 418 R HN 0.842 nan 8.270 nan 0.000 0.426 419 I N 3.178 123.618 120.570 -0.217 0.000 2.534 419 I HA 0.533 4.703 4.170 -0.001 0.000 0.288 419 I C -1.471 174.550 176.117 -0.160 0.000 1.077 419 I CA -0.419 60.691 61.300 -0.316 0.000 1.051 419 I CB 1.859 39.510 38.000 -0.581 0.000 1.234 419 I HN 0.834 nan 8.210 nan 0.000 0.425 420 A N 5.634 128.372 122.820 -0.135 0.000 2.413 420 A HA 1.014 5.334 4.320 -0.001 0.000 0.307 420 A C -1.233 176.323 177.584 -0.046 0.000 1.087 420 A CA -0.185 51.815 52.037 -0.062 0.000 0.750 420 A CB 1.825 20.800 19.000 -0.041 0.000 1.296 420 A HN 1.041 nan 8.150 nan 0.000 0.423 421 A N 0.009 122.831 122.820 0.003 0.000 2.593 421 A HA 0.842 5.162 4.320 -0.001 0.000 0.290 421 A C -1.695 175.958 177.584 0.114 0.000 1.126 421 A CA -0.429 51.627 52.037 0.033 0.000 0.695 421 A CB 1.222 20.227 19.000 0.009 0.000 1.290 421 A HN 2.012 nan 8.150 nan 0.000 0.414 422 Y N -0.281 120.005 120.300 -0.023 0.000 2.482 422 Y HA 0.570 5.120 4.550 -0.001 0.000 0.334 422 Y C 0.137 176.025 175.900 -0.019 0.000 1.091 422 Y CA 0.618 58.707 58.100 -0.017 0.000 1.027 422 Y CB 1.544 39.996 38.460 -0.014 0.000 1.306 422 Y HN 2.438 nan 8.280 nan 0.000 0.446 423 G N 4.070 112.400 108.800 -0.783 0.000 2.483 423 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.521 423 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.521 423 G C -3.184 171.543 174.900 -0.288 0.000 1.278 423 G CA -0.984 43.779 45.100 -0.561 0.000 0.965 423 G HN 0.556 nan 8.290 nan 0.000 0.504 424 P HA 0.267 nan 4.420 nan 0.000 0.261 424 P C 0.299 177.535 177.300 -0.106 0.000 1.183 424 P CA 1.020 64.007 63.100 -0.189 0.000 0.761 424 P CB 0.014 31.675 31.700 -0.065 0.000 0.785 425 H N 0.852 119.880 119.070 -0.070 0.000 3.257 425 H HA -0.191 4.364 4.556 -0.000 0.000 0.222 425 H C 1.197 176.504 175.328 -0.035 0.000 1.143 425 H CA 0.913 56.935 56.048 -0.042 0.000 1.152 425 H CB -1.802 27.942 29.762 -0.029 0.000 1.188 425 H HN 0.560 nan 8.280 nan 0.000 0.315 426 A N 0.740 123.553 122.820 -0.011 0.000 2.119 426 A HA 0.270 4.590 4.320 -0.001 0.000 0.217 426 A C 2.499 180.086 177.584 0.005 0.000 1.153 426 A CA 1.440 53.475 52.037 -0.003 0.000 0.692 426 A CB -0.384 18.593 19.000 -0.037 0.000 0.799 426 A HN 0.545 nan 8.150 nan 0.000 0.458 427 A N 0.762 123.577 122.820 -0.007 0.000 2.024 427 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 427 A C 1.605 179.209 177.584 0.033 0.000 1.164 427 A CA 1.516 53.555 52.037 0.004 0.000 0.643 427 A CB -0.571 18.424 19.000 -0.009 0.000 0.806 427 A HN 0.549 nan 8.150 nan 0.000 0.451 428 N N 0.034 118.768 118.700 0.057 0.000 2.609 428 N HA -0.061 4.678 4.740 -0.001 0.000 0.190 428 N C 1.275 176.829 175.510 0.073 0.000 1.157 428 N CA 1.359 54.455 53.050 0.076 0.000 0.918 428 N CB 0.253 38.802 38.487 0.103 0.000 0.978 428 N HN 0.621 nan 8.380 nan 0.000 0.448 429 V N -3.537 116.406 119.914 0.048 0.000 3.605 429 V HA 0.249 4.368 4.120 -0.001 0.000 0.284 429 V C 0.734 176.846 176.094 0.030 0.000 1.386 429 V CA -0.170 62.151 62.300 0.035 0.000 1.053 429 V CB 0.000 31.817 31.823 -0.010 0.000 0.857 429 V HN -0.236 nan 8.190 nan 0.000 0.436 430 V N 2.824 122.758 119.914 0.032 0.000 2.715 430 V HA 0.716 4.836 4.120 -0.001 0.000 0.299 430 V C 1.297 177.417 176.094 0.043 0.000 1.054 430 V CA 0.991 63.309 62.300 0.031 0.000 1.077 430 V CB -0.114 31.724 31.823 0.024 0.000 0.972 430 V HN 1.101 nan 8.190 nan 0.000 0.484 431 G N 3.263 112.089 108.800 0.043 0.000 2.632 431 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.224 431 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.224 431 G C -0.854 174.089 174.900 0.071 0.000 1.341 431 G CA -0.055 45.076 45.100 0.051 0.000 0.880 431 G HN 1.099 nan 8.290 nan 0.000 0.566 432 L N 1.506 122.775 121.223 0.077 0.000 2.305 432 L HA 0.761 5.100 4.340 -0.001 0.000 0.281 432 L C 1.067 178.007 176.870 0.117 0.000 1.085 432 L CA 1.204 56.104 54.840 0.100 0.000 0.813 432 L CB 1.272 43.382 42.059 0.086 0.000 1.157 432 L HN 1.621 nan 8.230 nan 0.000 0.436 433 T N 0.152 114.805 114.554 0.164 0.000 2.754 433 T HA 0.511 4.860 4.350 -0.001 0.000 0.296 433 T C -1.155 173.654 174.700 0.181 0.000 1.205 433 T CA -0.896 61.306 62.100 0.171 0.000 1.009 433 T CB 1.251 70.239 68.868 0.200 0.000 1.368 433 T HN 0.576 nan 8.240 nan 0.000 0.509 434 D N -0.881 119.594 120.400 0.126 0.000 2.269 434 D HA 0.324 4.964 4.640 -0.001 0.000 0.244 434 D C 1.204 177.483 176.300 -0.035 0.000 0.992 434 D CA -0.637 53.365 54.000 0.004 0.000 0.894 434 D CB 2.139 42.932 40.800 -0.013 0.000 1.248 434 D HN 0.670 nan 8.370 nan 0.000 0.468 435 Q N 0.632 120.229 119.800 -0.338 0.000 2.197 435 Q HA -0.186 4.154 4.340 -0.001 0.000 0.207 435 Q C 1.411 177.468 176.000 0.095 0.000 0.984 435 Q CA 2.110 57.741 55.803 -0.286 0.000 0.869 435 Q CB 0.005 28.502 28.738 -0.402 0.000 0.906 435 Q HN 0.751 nan 8.270 nan 0.000 0.426 436 T N -2.032 112.552 114.554 0.050 0.000 2.951 436 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 436 T C 1.247 176.155 174.700 0.346 0.000 1.073 436 T CA 1.054 63.250 62.100 0.160 0.000 1.134 436 T CB -0.208 68.717 68.868 0.094 0.000 0.884 436 T HN 0.218 nan 8.240 nan 0.000 0.479 437 D N 1.176 121.739 120.400 0.272 0.000 2.182 437 D HA -0.053 4.587 4.640 -0.001 0.000 0.201 437 D C 1.927 178.436 176.300 0.348 0.000 0.986 437 D CA 0.685 54.873 54.000 0.314 0.000 0.847 437 D CB -0.261 40.667 40.800 0.213 0.000 0.942 437 D HN 0.289 nan 8.370 nan 0.000 0.467 438 L N 0.234 121.663 121.223 0.343 0.000 2.191 438 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 438 L C 1.966 179.008 176.870 0.287 0.000 1.103 438 L CA 1.161 56.184 54.840 0.305 0.000 0.769 438 L CB -0.669 41.597 42.059 0.344 0.000 0.908 438 L HN -0.061 nan 8.230 nan 0.000 0.438 439 F N -1.065 118.983 119.950 0.164 0.000 2.146 439 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 439 F C 1.922 177.642 175.800 -0.133 0.000 1.096 439 F CA 1.592 59.585 58.000 -0.011 0.000 1.275 439 F CB -0.424 38.476 39.000 -0.167 0.000 1.008 439 F HN 0.125 nan 8.300 nan 0.000 0.480 440 Y N 0.120 120.493 120.300 0.122 0.000 2.263 440 Y HA -0.140 4.409 4.550 -0.001 0.000 0.292 440 Y C 2.672 178.521 175.900 -0.085 0.000 1.130 440 Y CA 1.739 59.828 58.100 -0.018 0.000 1.179 440 Y CB -1.129 37.398 38.460 0.113 0.000 0.998 440 Y HN -0.013 nan 8.280 nan 0.000 0.532 441 T N 0.122 114.745 114.554 0.114 0.000 2.708 441 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 441 T C 1.946 176.613 174.700 -0.054 0.000 1.037 441 T CA 1.636 63.763 62.100 0.045 0.000 1.146 441 T CB -0.294 68.631 68.868 0.095 0.000 0.865 441 T HN 0.271 nan 8.240 nan 0.000 0.435 442 M N 0.615 120.177 119.600 -0.063 0.000 2.132 442 M HA -0.062 4.418 4.480 -0.001 0.000 0.263 442 M C 2.429 178.609 176.300 -0.201 0.000 1.065 442 M CA 1.480 56.729 55.300 -0.086 0.000 1.122 442 M CB -0.405 32.190 32.600 -0.008 0.000 1.365 442 M HN 0.108 nan 8.290 nan 0.000 0.411 443 K N 0.716 120.891 120.400 -0.375 0.000 2.063 443 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 443 K C 1.864 178.321 176.600 -0.238 0.000 1.048 443 K CA 1.672 57.711 56.287 -0.414 0.000 0.928 443 K CB -0.056 32.044 32.500 -0.666 0.000 0.713 443 K HN 0.297 nan 8.250 nan 0.000 0.442 444 A N 0.247 122.948 122.820 -0.199 0.000 2.021 444 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 444 A C 2.157 179.546 177.584 -0.325 0.000 1.163 444 A CA 1.142 53.064 52.037 -0.193 0.000 0.676 444 A CB -0.380 18.534 19.000 -0.143 0.000 0.818 444 A HN 0.427 nan 8.150 nan 0.000 0.453 445 A N -0.725 121.868 122.820 -0.379 0.000 1.929 445 A HA 0.078 4.398 4.320 -0.001 0.000 0.216 445 A C 1.821 179.284 177.584 -0.201 0.000 1.176 445 A CA 1.395 53.148 52.037 -0.473 0.000 0.628 445 A CB -0.330 18.534 19.000 -0.227 0.000 0.816 445 A HN 0.375 nan 8.150 nan 0.000 0.444 446 L N -1.080 120.058 121.223 -0.142 0.000 2.509 446 L HA 0.226 4.566 4.340 -0.001 0.000 0.222 446 L C 1.710 178.533 176.870 -0.078 0.000 1.123 446 L CA 1.126 55.918 54.840 -0.081 0.000 0.856 446 L CB -0.849 41.172 42.059 -0.062 0.000 0.985 446 L HN 0.660 nan 8.230 nan 0.000 0.456 447 G N -0.021 108.715 108.800 -0.106 0.000 2.198 447 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 447 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 447 G C 0.361 175.225 174.900 -0.059 0.000 1.025 447 G CA 0.309 45.364 45.100 -0.074 0.000 0.769 447 G HN 0.300 nan 8.290 nan 0.000 0.507 448 L N -0.819 120.355 121.223 -0.082 0.000 2.380 448 L HA 0.544 4.884 4.340 -0.001 0.000 0.273 448 L C 0.809 177.647 176.870 -0.053 0.000 1.138 448 L CA 0.088 54.886 54.840 -0.069 0.000 0.832 448 L CB 0.891 42.888 42.059 -0.104 0.000 1.124 448 L HN 0.152 nan 8.230 nan 0.000 0.454 449 K N 0.000 120.385 120.400 -0.026 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 449 K CB 0.000 32.501 32.500 0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543