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 1bwv_1_C DATA FIRST_RESID 7 DATA SEQUENCE RIKNSRYESG VIPYAMGYWN PDYQVKDTDV LALFRVTPQP GVDPIEAAAA DATA SEQUENCE VAGESSTATW TVVWTDLLTA ADLYRAKAYK VDQVPNNPEQ YFAYIAYELD DATA SEQUENCE LFEEGSIANL TASIIGNVFG FKAVKALRLE DMRLPLAYLK TFQGPATGVI DATA SEQUENCE LERERLDKFG RPLLGCTTKP KLGLSGKNYG RVVYEALKGG LDFVXDDENI DATA SEQUENCE NSQPFMRWRE RYLFTMEAVN KASAATGEVK GHYLNVTAAT MEEMYARANF DATA SEQUENCE AKELGSVIIM IDXLVIGYTA IQTMAKWARD NDMILHLHRA GNSTYSRQKN DATA SEQUENCE HGMNFRVICK WMRMAGVDHI HAGTVVGKLE GDPIITRGFY KTLLLPKLER DATA SEQUENCE NLQEGLFFDM EWASLRKVMP VASGGIHAGQ MHQLIHYLGE DVVLQFGGGT DATA SEQUENCE IGHPDGIQAG ATANRVALEA MILARNENRD YLTEGPEILR EAAKTCGALR DATA SEQUENCE TALDLWKDIT FNYTSTDTSD FV 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.226 176.300 -0.123 0.000 0.893 7 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 7 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 8 I N 2.126 122.639 120.570 -0.095 0.000 2.892 8 I HA 0.062 4.233 4.170 0.003 0.000 0.287 8 I C 0.608 176.678 176.117 -0.079 0.000 1.205 8 I CA 0.142 61.387 61.300 -0.091 0.000 1.409 8 I CB 0.416 38.384 38.000 -0.053 0.000 1.367 8 I HN 0.411 nan 8.210 nan 0.000 0.597 9 K N 3.800 124.160 120.400 -0.068 0.000 2.107 9 K HA 0.255 4.577 4.320 0.003 0.000 0.251 9 K C -0.344 176.256 176.600 0.001 0.000 1.012 9 K CA -0.140 56.132 56.287 -0.025 0.000 0.920 9 K CB 0.465 32.976 32.500 0.019 0.000 1.033 9 K HN 0.446 nan 8.250 nan 0.000 0.478 10 N N 1.295 120.005 118.700 0.017 0.000 2.701 10 N HA 0.223 4.965 4.740 0.003 0.000 0.258 10 N C -1.903 173.623 175.510 0.026 0.000 1.262 10 N CA 0.069 53.127 53.050 0.014 0.000 0.780 10 N CB 0.446 38.934 38.487 0.001 0.000 1.380 10 N HN 0.736 nan 8.380 nan 0.000 0.548 11 S N 1.274 116.992 115.700 0.029 0.000 2.862 11 S HA 0.130 4.601 4.470 0.003 0.000 0.287 11 S C 0.654 175.239 174.600 -0.025 0.000 1.239 11 S CA -0.581 57.633 58.200 0.024 0.000 1.307 11 S CB 1.137 64.385 63.200 0.081 0.000 1.317 11 S HN 0.298 nan 8.310 nan 0.000 0.423 12 R N 0.614 121.057 120.500 -0.095 0.000 2.193 12 R HA 0.091 4.432 4.340 0.003 0.000 0.229 12 R C 0.638 176.660 176.300 -0.464 0.000 1.110 12 R CA 1.811 57.729 56.100 -0.304 0.000 0.988 12 R CB -0.998 29.049 30.300 -0.423 0.000 0.871 12 R HN 0.696 nan 8.270 nan 0.000 0.458 13 Y N 1.062 121.372 120.300 0.017 0.000 2.571 13 Y HA 0.224 4.775 4.550 0.003 0.000 0.275 13 Y C -0.268 175.659 175.900 0.044 0.000 1.179 13 Y CA -0.590 57.535 58.100 0.041 0.000 1.242 13 Y CB -0.172 38.333 38.460 0.076 0.000 1.126 13 Y HN 0.245 nan 8.280 nan 0.000 0.524 14 E N -0.589 119.659 120.200 0.081 0.000 2.343 14 E HA 0.315 4.666 4.350 0.003 0.000 0.269 14 E C -0.260 176.358 176.600 0.030 0.000 1.047 14 E CA -0.575 55.858 56.400 0.056 0.000 0.874 14 E CB 0.956 30.668 29.700 0.020 0.000 1.033 14 E HN -0.045 nan 8.360 nan 0.000 0.409 15 S N 1.359 117.080 115.700 0.035 0.000 2.558 15 S HA 0.458 4.929 4.470 0.003 0.000 0.293 15 S C 0.261 174.844 174.600 -0.029 0.000 1.292 15 S CA 0.426 58.629 58.200 0.006 0.000 1.063 15 S CB 0.446 63.656 63.200 0.017 0.000 0.831 15 S HN 0.838 nan 8.310 nan 0.000 0.499 16 G N 0.968 109.725 108.800 -0.071 0.000 2.352 16 G HA2 0.269 4.231 3.960 0.003 0.000 0.302 16 G HA3 0.269 4.231 3.960 0.003 0.000 0.302 16 G C -1.692 173.139 174.900 -0.115 0.000 1.370 16 G CA -0.947 44.110 45.100 -0.072 0.000 0.918 16 G HN 0.666 nan 8.290 nan 0.000 0.610 17 V N 1.205 121.073 119.914 -0.078 0.000 2.370 17 V HA 0.674 4.796 4.120 0.003 0.000 0.279 17 V C 0.641 176.696 176.094 -0.064 0.000 1.029 17 V CA -0.360 61.893 62.300 -0.079 0.000 0.870 17 V CB 0.753 32.592 31.823 0.026 0.000 0.984 17 V HN 0.875 nan 8.190 nan 0.000 0.451 18 I N 3.581 124.091 120.570 -0.101 0.000 2.785 18 I HA 0.741 4.913 4.170 0.003 0.000 0.302 18 I C -2.527 173.527 176.117 -0.105 0.000 1.069 18 I CA -2.635 58.617 61.300 -0.080 0.000 1.045 18 I CB 2.383 40.333 38.000 -0.083 0.000 1.236 18 I HN 0.360 nan 8.210 nan 0.000 0.429 19 P HA 0.047 nan 4.420 nan 0.000 0.269 19 P C -0.114 177.184 177.300 -0.003 0.000 1.209 19 P CA 0.206 63.293 63.100 -0.021 0.000 0.776 19 P CB 0.485 32.209 31.700 0.041 0.000 0.876 20 Y N 1.438 121.798 120.300 0.100 0.000 2.241 20 Y HA -0.168 4.383 4.550 0.003 0.000 0.286 20 Y C 2.521 178.552 175.900 0.217 0.000 1.166 20 Y CA 1.710 59.908 58.100 0.163 0.000 1.203 20 Y CB -1.219 37.276 38.460 0.059 0.000 0.977 20 Y HN 0.409 nan 8.280 nan 0.000 0.529 21 A N 0.176 123.160 122.820 0.273 0.000 2.176 21 A HA -0.061 4.261 4.320 0.003 0.000 0.214 21 A C 1.584 179.285 177.584 0.195 0.000 1.327 21 A CA 0.558 52.740 52.037 0.241 0.000 1.015 21 A CB -1.438 17.633 19.000 0.118 0.000 0.818 21 A HN 0.613 nan 8.150 nan 0.000 0.500 22 M N -2.739 116.882 119.600 0.035 0.000 2.715 22 M HA -0.389 4.092 4.480 0.003 0.000 0.127 22 M C 1.364 177.529 176.300 -0.225 0.000 0.716 22 M CA 1.650 56.929 55.300 -0.033 0.000 0.447 22 M CB -1.430 31.265 32.600 0.157 0.000 1.682 22 M HN 1.323 nan 8.290 nan 0.000 0.343 23 G N -2.210 106.476 108.800 -0.190 0.000 2.168 23 G HA2 -0.243 3.719 3.960 0.003 0.000 0.197 23 G HA3 -0.243 3.719 3.960 0.003 0.000 0.197 23 G C 0.058 174.719 174.900 -0.398 0.000 0.997 23 G CA 0.113 45.027 45.100 -0.309 0.000 0.658 23 G HN 0.512 nan 8.290 nan 0.000 0.513 24 Y N -0.570 119.782 120.300 0.086 0.000 2.466 24 Y HA 0.360 4.911 4.550 0.002 0.000 0.272 24 Y C 1.318 177.314 175.900 0.160 0.000 1.169 24 Y CA -0.268 57.878 58.100 0.077 0.000 1.285 24 Y CB 0.387 38.900 38.460 0.088 0.000 1.078 24 Y HN 0.449 nan 8.280 nan 0.000 0.523 25 W N 2.077 123.421 121.300 0.072 0.000 2.471 25 W HA 0.413 5.074 4.660 0.002 0.000 0.318 25 W C -1.153 175.387 176.519 0.036 0.000 1.034 25 W CA -0.821 56.558 57.345 0.056 0.000 1.224 25 W CB 1.296 30.788 29.460 0.053 0.000 1.335 25 W HN -0.140 nan 8.180 nan 0.000 0.452 26 N N 8.362 126.709 118.700 -0.589 0.000 2.701 26 N HA 0.164 4.905 4.740 0.003 0.000 0.258 26 N C -1.884 173.247 175.510 -0.631 0.000 1.262 26 N CA -1.586 51.133 53.050 -0.552 0.000 0.780 26 N CB 1.760 40.120 38.487 -0.213 0.000 1.380 26 N HN 0.173 nan 8.380 nan 0.000 0.548 27 P HA 0.032 nan 4.420 nan 0.000 0.230 27 P C -0.198 176.995 177.300 -0.179 0.000 1.158 27 P CA 0.877 63.653 63.100 -0.540 0.000 0.769 27 P CB 0.567 31.994 31.700 -0.455 0.000 0.807 28 D N -1.872 118.440 120.400 -0.147 0.000 2.369 28 D HA 0.006 4.648 4.640 0.003 0.000 0.211 28 D C 0.389 176.663 176.300 -0.042 0.000 1.077 28 D CA -0.348 53.609 54.000 -0.073 0.000 0.842 28 D CB -0.395 40.362 40.800 -0.071 0.000 0.947 28 D HN 0.188 nan 8.370 nan 0.000 0.509 29 Y N 2.681 122.894 120.300 -0.145 0.000 2.620 29 Y HA 0.000 4.552 4.550 0.002 0.000 0.330 29 Y C 0.299 176.081 175.900 -0.196 0.000 1.186 29 Y CA 0.091 58.099 58.100 -0.153 0.000 1.467 29 Y CB 0.435 38.812 38.460 -0.140 0.000 1.262 29 Y HN -0.210 nan 8.280 nan 0.000 0.550 30 Q N 5.544 124.856 119.800 -0.814 0.000 2.303 30 Q HA 0.267 4.608 4.340 0.003 0.000 0.257 30 Q C -0.704 174.705 176.000 -0.985 0.000 0.941 30 Q CA -0.637 54.764 55.803 -0.669 0.000 0.931 30 Q CB 1.570 30.051 28.738 -0.429 0.000 1.215 30 Q HN 0.560 nan 8.270 nan 0.000 0.437 31 V N 4.118 123.649 119.914 -0.639 0.000 2.450 31 V HA -0.036 4.085 4.120 0.003 0.000 0.281 31 V C 0.635 176.566 176.094 -0.271 0.000 1.019 31 V CA 0.275 62.322 62.300 -0.422 0.000 1.062 31 V CB -0.064 31.579 31.823 -0.300 0.000 0.979 31 V HN 0.522 nan 8.190 nan 0.000 0.477 32 K N 4.050 124.338 120.400 -0.187 0.000 2.270 32 K HA 0.186 4.508 4.320 0.003 0.000 0.276 32 K C 0.724 177.300 176.600 -0.040 0.000 1.023 32 K CA -0.562 55.667 56.287 -0.097 0.000 0.955 32 K CB 0.757 33.238 32.500 -0.031 0.000 0.975 32 K HN 0.540 nan 8.250 nan 0.000 0.471 33 D N 1.172 121.551 120.400 -0.034 0.000 2.309 33 D HA -0.113 4.528 4.640 0.003 0.000 0.212 33 D C 1.229 177.531 176.300 0.004 0.000 0.968 33 D CA 1.473 55.463 54.000 -0.017 0.000 0.882 33 D CB 0.114 40.905 40.800 -0.015 0.000 0.918 33 D HN 0.654 nan 8.370 nan 0.000 0.503 34 T N -1.870 112.697 114.554 0.023 0.000 3.107 34 T HA 0.020 4.372 4.350 0.003 0.000 0.249 34 T C 0.500 175.238 174.700 0.064 0.000 1.096 34 T CA -0.393 61.736 62.100 0.048 0.000 1.012 34 T CB 0.393 69.297 68.868 0.060 0.000 0.977 34 T HN -0.174 nan 8.240 nan 0.000 0.527 35 D N 1.681 122.119 120.400 0.065 0.000 2.304 35 D HA 0.354 4.996 4.640 0.003 0.000 0.247 35 D C -0.261 176.070 176.300 0.052 0.000 1.089 35 D CA -0.424 53.641 54.000 0.107 0.000 0.910 35 D CB 1.827 42.719 40.800 0.152 0.000 1.199 35 D HN 0.023 nan 8.370 nan 0.000 0.426 36 V N 2.918 122.887 119.914 0.092 0.000 2.432 36 V HA 0.250 4.371 4.120 0.003 0.000 0.275 36 V C 0.344 176.514 176.094 0.126 0.000 1.043 36 V CA -0.479 61.804 62.300 -0.029 0.000 0.925 36 V CB 0.718 32.398 31.823 -0.238 0.000 0.985 36 V HN 0.253 nan 8.190 nan 0.000 0.466 37 L N 4.575 125.758 121.223 -0.067 0.000 2.334 37 L HA 0.916 5.257 4.340 0.003 0.000 0.276 37 L C 0.048 176.862 176.870 -0.093 0.000 1.014 37 L CA -0.540 54.283 54.840 -0.029 0.000 0.815 37 L CB 1.860 43.719 42.059 -0.334 0.000 1.268 37 L HN 0.691 nan 8.230 nan 0.000 0.428 38 A N 2.981 125.924 122.820 0.205 0.000 2.414 38 A HA 0.786 5.108 4.320 0.003 0.000 0.306 38 A C -1.498 176.156 177.584 0.118 0.000 1.054 38 A CA -0.467 51.631 52.037 0.102 0.000 0.724 38 A CB 1.869 20.924 19.000 0.091 0.000 1.267 38 A HN 0.605 nan 8.150 nan 0.000 0.418 39 L N 1.910 123.079 121.223 -0.090 0.000 2.305 39 L HA 0.816 5.157 4.340 0.003 0.000 0.284 39 L C -1.670 174.938 176.870 -0.437 0.000 1.013 39 L CA -0.184 54.446 54.840 -0.350 0.000 0.819 39 L CB 0.674 42.285 42.059 -0.745 0.000 1.227 39 L HN 0.588 nan 8.230 nan 0.000 0.417 40 F N 3.741 123.606 119.950 -0.142 0.000 2.492 40 F HA 0.563 5.092 4.527 0.002 0.000 0.327 40 F C 0.204 176.000 175.800 -0.007 0.000 1.079 40 F CA -0.610 57.348 58.000 -0.069 0.000 0.967 40 F CB 1.556 40.506 39.000 -0.083 0.000 1.169 40 F HN 0.360 nan 8.300 nan 0.000 0.472 41 R N 2.887 123.529 120.500 0.237 0.000 2.215 41 R HA 0.596 4.938 4.340 0.003 0.000 0.337 41 R C -1.832 174.534 176.300 0.110 0.000 1.010 41 R CA -0.314 55.891 56.100 0.176 0.000 0.871 41 R CB 0.690 31.097 30.300 0.180 0.000 1.134 41 R HN 0.554 nan 8.270 nan 0.000 0.477 42 V N 3.946 123.908 119.914 0.080 0.000 2.394 42 V HA 0.288 4.409 4.120 0.003 0.000 0.282 42 V C 0.046 176.187 176.094 0.080 0.000 1.031 42 V CA -0.518 61.811 62.300 0.048 0.000 0.881 42 V CB 1.794 33.624 31.823 0.012 0.000 0.982 42 V HN 0.717 nan 8.190 nan 0.000 0.451 43 T N 7.679 122.270 114.554 0.063 0.000 2.874 43 T HA 0.347 4.698 4.350 0.003 0.000 0.321 43 T C -2.443 172.292 174.700 0.058 0.000 1.075 43 T CA -1.034 61.108 62.100 0.071 0.000 0.966 43 T CB 1.265 70.163 68.868 0.050 0.000 1.001 43 T HN 0.510 nan 8.240 nan 0.000 0.476 44 P HA 0.105 nan 4.420 nan 0.000 0.272 44 P C -0.239 177.076 177.300 0.025 0.000 1.230 44 P CA -0.578 62.534 63.100 0.019 0.000 0.788 44 P CB 0.799 32.485 31.700 -0.023 0.000 0.949 45 Q N 1.346 121.154 119.800 0.014 0.000 2.421 45 Q HA 0.164 4.505 4.340 0.003 0.000 0.255 45 Q C -1.753 174.251 176.000 0.007 0.000 1.013 45 Q CA -1.370 54.438 55.803 0.009 0.000 0.895 45 Q CB -0.580 28.160 28.738 0.002 0.000 1.271 45 Q HN 0.393 nan 8.270 nan 0.000 0.460 46 P HA -0.109 nan 4.420 nan 0.000 0.258 46 P C 0.549 177.849 177.300 -0.000 0.000 1.172 46 P CA 1.198 64.302 63.100 0.005 0.000 0.762 46 P CB 0.244 31.946 31.700 0.003 0.000 0.764 47 G N 1.907 110.706 108.800 -0.003 0.000 2.254 47 G HA2 -0.210 3.752 3.960 0.003 0.000 0.225 47 G HA3 -0.210 3.752 3.960 0.003 0.000 0.225 47 G C -0.054 174.837 174.900 -0.015 0.000 1.003 47 G CA -0.132 44.963 45.100 -0.008 0.000 0.622 47 G HN 0.544 nan 8.290 nan 0.000 0.507 48 V N 2.258 122.161 119.914 -0.018 0.000 2.488 48 V HA 0.451 4.573 4.120 0.003 0.000 0.277 48 V C 0.524 176.574 176.094 -0.073 0.000 1.046 48 V CA -0.166 62.115 62.300 -0.031 0.000 0.986 48 V CB 1.504 33.317 31.823 -0.017 0.000 0.989 48 V HN 0.424 nan 8.190 nan 0.000 0.475 49 D N 8.019 128.362 120.400 -0.095 0.000 2.425 49 D HA 0.104 4.746 4.640 0.003 0.000 0.247 49 D C -0.958 175.189 176.300 -0.256 0.000 1.147 49 D CA -1.480 52.423 54.000 -0.161 0.000 0.879 49 D CB 1.445 42.157 40.800 -0.148 0.000 1.179 49 D HN 0.249 nan 8.370 nan 0.000 0.456 50 P HA -0.201 nan 4.420 nan 0.000 0.216 50 P C 1.747 178.751 177.300 -0.493 0.000 1.154 50 P CA 1.163 63.904 63.100 -0.598 0.000 0.865 50 P CB 0.213 31.166 31.700 -1.246 0.000 0.789 51 I N -0.262 119.991 120.570 -0.527 0.000 2.286 51 I HA -0.225 3.947 4.170 0.003 0.000 0.248 51 I C 2.683 178.526 176.117 -0.457 0.000 1.115 51 I CA 1.537 62.420 61.300 -0.695 0.000 1.392 51 I CB -0.508 36.953 38.000 -0.897 0.000 1.065 51 I HN -0.015 nan 8.210 nan 0.000 0.418 52 E N 1.420 121.448 120.200 -0.287 0.000 2.106 52 E HA -0.162 4.190 4.350 0.003 0.000 0.192 52 E C 2.064 178.592 176.600 -0.120 0.000 0.984 52 E CA 1.550 57.875 56.400 -0.125 0.000 0.806 52 E CB -0.120 29.549 29.700 -0.052 0.000 0.750 52 E HN 0.399 nan 8.360 nan 0.000 0.458 53 A N 0.830 123.548 122.820 -0.171 0.000 1.898 53 A HA 0.009 4.331 4.320 0.003 0.000 0.216 53 A C 2.451 179.890 177.584 -0.241 0.000 1.181 53 A CA 1.971 53.901 52.037 -0.179 0.000 0.620 53 A CB -1.014 17.891 19.000 -0.160 0.000 0.819 53 A HN 0.383 nan 8.150 nan 0.000 0.442 54 A N -0.110 122.574 122.820 -0.227 0.000 1.902 54 A HA 0.171 4.493 4.320 0.003 0.000 0.217 54 A C 2.495 179.990 177.584 -0.147 0.000 1.181 54 A CA 2.045 53.975 52.037 -0.179 0.000 0.623 54 A CB -0.997 17.933 19.000 -0.117 0.000 0.818 54 A HN 1.051 nan 8.150 nan 0.000 0.443 55 A N -0.176 122.590 122.820 -0.090 0.000 1.933 55 A HA 0.171 4.493 4.320 0.003 0.000 0.218 55 A C 2.475 179.933 177.584 -0.210 0.000 1.175 55 A CA 2.008 54.061 52.037 0.026 0.000 0.628 55 A CB -0.924 18.176 19.000 0.167 0.000 0.814 55 A HN 1.024 nan 8.150 nan 0.000 0.444 56 A N -0.543 122.018 122.820 -0.431 0.000 1.902 56 A HA 0.016 4.338 4.320 0.003 0.000 0.217 56 A C 2.233 179.212 177.584 -1.008 0.000 1.181 56 A CA 1.751 53.152 52.037 -1.059 0.000 0.623 56 A CB -0.898 17.582 19.000 -0.867 0.000 0.818 56 A HN 0.365 nan 8.150 nan 0.000 0.443 57 V N -0.091 119.399 119.914 -0.706 0.000 2.261 57 V HA -0.253 3.869 4.120 0.003 0.000 0.246 57 V C 3.084 178.874 176.094 -0.507 0.000 1.047 57 V CA 2.003 63.893 62.300 -0.683 0.000 1.015 57 V CB -1.309 30.077 31.823 -0.727 0.000 0.642 57 V HN 0.613 nan 8.190 nan 0.000 0.446 58 A N 0.452 123.056 122.820 -0.360 0.000 1.908 58 A HA -0.131 4.191 4.320 0.003 0.000 0.218 58 A C 2.401 179.781 177.584 -0.340 0.000 1.181 58 A CA 2.147 54.047 52.037 -0.228 0.000 0.627 58 A CB -1.275 17.676 19.000 -0.082 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.445 59 G N -0.774 107.612 108.800 -0.690 0.000 2.433 59 G HA2 -0.173 3.788 3.960 0.003 0.000 0.216 59 G HA3 -0.173 3.788 3.960 0.003 0.000 0.216 59 G C 1.354 175.898 174.900 -0.593 0.000 1.186 59 G CA 0.860 45.218 45.100 -1.237 0.000 0.779 59 G HN 0.479 nan 8.290 nan 0.000 0.543 60 E N 0.953 120.835 120.200 -0.529 0.000 2.427 60 E HA -0.043 4.309 4.350 0.003 0.000 0.196 60 E C 2.573 179.073 176.600 -0.166 0.000 1.028 60 E CA 0.909 57.117 56.400 -0.320 0.000 0.864 60 E CB 0.063 29.465 29.700 -0.498 0.000 0.813 60 E HN 0.575 nan 8.360 nan 0.000 0.514 61 S N -0.685 114.948 115.700 -0.112 0.000 2.575 61 S HA 0.072 4.544 4.470 0.003 0.000 0.215 61 S C 1.654 176.357 174.600 0.171 0.000 0.966 61 S CA 0.442 58.690 58.200 0.080 0.000 0.911 61 S CB 0.246 63.579 63.200 0.221 0.000 0.780 61 S HN 0.174 nan 8.310 nan 0.000 0.514 62 S N 1.565 117.317 115.700 0.086 0.000 3.597 62 S HA 0.150 4.622 4.470 0.003 0.000 0.206 62 S C 1.422 176.060 174.600 0.064 0.000 0.948 62 S CA 0.607 58.878 58.200 0.118 0.000 0.863 62 S CB -0.199 63.115 63.200 0.189 0.000 1.015 62 S HN 0.519 nan 8.310 nan 0.000 0.616 63 T N -0.667 113.943 114.554 0.093 0.000 3.028 63 T HA 0.645 4.997 4.350 0.003 0.000 0.262 63 T C 0.542 175.322 174.700 0.133 0.000 0.916 63 T CA 0.344 62.521 62.100 0.128 0.000 0.873 63 T CB 0.027 69.031 68.868 0.227 0.000 1.232 63 T HN 0.695 nan 8.240 nan 0.000 0.529 64 A N 1.151 124.020 122.820 0.080 0.000 2.287 64 A HA 0.782 5.104 4.320 0.003 0.000 0.273 64 A C 0.253 177.915 177.584 0.129 0.000 1.091 64 A CA -0.249 51.860 52.037 0.120 0.000 0.817 64 A CB 0.912 19.934 19.000 0.035 0.000 1.069 64 A HN 0.283 nan 8.150 nan 0.000 0.492 65 T N -1.045 113.598 114.554 0.149 0.000 2.716 65 T HA 0.458 4.809 4.350 0.003 0.000 0.286 65 T C 0.700 175.514 174.700 0.190 0.000 1.052 65 T CA 0.046 62.271 62.100 0.209 0.000 1.024 65 T CB 0.542 69.476 68.868 0.110 0.000 1.349 65 T HN 0.886 nan 8.240 nan 0.000 0.525 66 W N 0.867 122.249 121.300 0.137 0.000 2.525 66 W HA 0.205 4.866 4.660 0.002 0.000 0.259 66 W C 0.315 176.803 176.519 -0.052 0.000 1.253 66 W CA 0.554 57.940 57.345 0.067 0.000 1.262 66 W CB -1.159 28.371 29.460 0.117 0.000 1.122 66 W HN 0.497 nan 8.180 nan 0.000 0.607 67 T N 0.636 114.747 114.554 -0.738 0.000 2.901 67 T HA 0.440 4.792 4.350 0.003 0.000 0.293 67 T C -0.509 173.964 174.700 -0.380 0.000 1.084 67 T CA -0.527 61.159 62.100 -0.690 0.000 1.008 67 T CB 2.159 70.248 68.868 -1.299 0.000 1.170 67 T HN -0.245 nan 8.240 nan 0.000 0.509 68 V N 3.575 123.344 119.914 -0.243 0.000 2.572 68 V HA 0.352 4.474 4.120 0.003 0.000 0.291 68 V C 0.259 176.318 176.094 -0.059 0.000 1.039 68 V CA -0.129 62.107 62.300 -0.107 0.000 1.055 68 V CB 0.760 32.540 31.823 -0.071 0.000 0.969 68 V HN 0.674 nan 8.190 nan 0.000 0.482 69 V N 3.936 123.854 119.914 0.007 0.000 2.487 69 V HA 0.405 4.527 4.120 0.003 0.000 0.298 69 V C 0.788 176.928 176.094 0.076 0.000 1.028 69 V CA -0.890 61.397 62.300 -0.020 0.000 0.860 69 V CB 1.488 33.235 31.823 -0.127 0.000 0.991 69 V HN 1.009 nan 8.190 nan 0.000 0.427 70 W N 3.171 124.505 121.300 0.056 0.000 2.421 70 W HA -0.131 4.531 4.660 0.004 0.000 0.270 70 W C 1.384 177.863 176.519 -0.067 0.000 1.233 70 W CA 1.514 58.873 57.345 0.024 0.000 1.226 70 W CB -1.625 27.836 29.460 0.001 0.000 1.121 70 W HN 0.752 nan 8.180 nan 0.000 0.579 71 T N -0.929 113.208 114.554 -0.695 0.000 2.946 71 T HA -0.236 4.116 4.350 0.003 0.000 0.271 71 T C 1.076 175.610 174.700 -0.277 0.000 1.104 71 T CA 1.651 63.335 62.100 -0.692 0.000 1.114 71 T CB -0.604 67.797 68.868 -0.778 0.000 0.867 71 T HN -0.053 nan 8.240 nan 0.000 0.513 72 D N 1.300 121.605 120.400 -0.157 0.000 2.158 72 D HA -0.054 4.588 4.640 0.003 0.000 0.197 72 D C 1.789 178.001 176.300 -0.145 0.000 0.995 72 D CA 0.553 54.511 54.000 -0.069 0.000 0.846 72 D CB -0.387 40.467 40.800 0.090 0.000 0.941 72 D HN 0.247 nan 8.370 nan 0.000 0.456 73 L N 0.240 121.296 121.223 -0.279 0.000 2.353 73 L HA -0.060 4.282 4.340 0.003 0.000 0.220 73 L C 1.887 178.707 176.870 -0.083 0.000 1.133 73 L CA 0.954 55.643 54.840 -0.251 0.000 0.798 73 L CB -0.631 41.271 42.059 -0.261 0.000 0.922 73 L HN 0.137 nan 8.230 nan 0.000 0.445 74 L N -1.301 119.891 121.223 -0.051 0.000 2.612 74 L HA 0.060 4.402 4.340 0.003 0.000 0.230 74 L C 0.808 177.681 176.870 0.004 0.000 1.140 74 L CA 0.117 54.950 54.840 -0.013 0.000 0.896 74 L CB -0.742 41.299 42.059 -0.030 0.000 1.065 74 L HN 0.347 nan 8.230 nan 0.000 0.447 75 T N -4.299 110.268 114.554 0.022 0.000 2.864 75 T HA 0.626 4.977 4.350 0.003 0.000 0.289 75 T C -0.049 174.703 174.700 0.085 0.000 1.082 75 T CA -0.520 61.652 62.100 0.120 0.000 1.009 75 T CB 2.255 71.241 68.868 0.197 0.000 1.234 75 T HN -0.062 nan 8.240 nan 0.000 0.526 76 A N 0.754 123.620 122.820 0.076 0.000 3.063 76 A HA 0.647 4.968 4.320 0.003 0.000 0.263 76 A C 1.804 179.250 177.584 -0.231 0.000 1.736 76 A CA 0.040 51.981 52.037 -0.161 0.000 1.408 76 A CB -1.464 17.334 19.000 -0.337 0.000 1.108 76 A HN 1.288 nan 8.150 nan 0.000 0.621 77 A N 0.913 123.722 122.820 -0.018 0.000 1.927 77 A HA -0.231 4.091 4.320 0.003 0.000 0.220 77 A C 1.731 179.301 177.584 -0.024 0.000 1.185 77 A CA 1.945 54.016 52.037 0.057 0.000 0.639 77 A CB -0.412 18.637 19.000 0.082 0.000 0.820 77 A HN 0.677 nan 8.150 nan 0.000 0.451 78 D N -0.460 119.897 120.400 -0.072 0.000 2.221 78 D HA -0.133 4.509 4.640 0.003 0.000 0.204 78 D C 1.769 177.991 176.300 -0.131 0.000 0.982 78 D CA 1.092 55.036 54.000 -0.092 0.000 0.857 78 D CB -0.128 40.629 40.800 -0.071 0.000 0.934 78 D HN 0.409 nan 8.370 nan 0.000 0.475 79 L N 0.047 121.131 121.223 -0.232 0.000 2.162 79 L HA -0.111 4.231 4.340 0.003 0.000 0.205 79 L C 1.860 178.622 176.870 -0.181 0.000 1.086 79 L CA 1.142 55.828 54.840 -0.257 0.000 0.778 79 L CB -0.447 41.361 42.059 -0.418 0.000 0.928 79 L HN -0.040 nan 8.230 nan 0.000 0.446 80 Y N 0.703 120.996 120.300 -0.011 0.000 2.457 80 Y HA 0.060 4.612 4.550 0.003 0.000 0.292 80 Y C 1.269 177.179 175.900 0.016 0.000 1.125 80 Y CA -0.208 57.888 58.100 -0.005 0.000 1.254 80 Y CB -0.517 37.940 38.460 -0.005 0.000 1.012 80 Y HN 0.068 nan 8.280 nan 0.000 0.555 81 R N 0.974 121.547 120.500 0.123 0.000 2.522 81 R HA 0.337 4.679 4.340 0.003 0.000 0.284 81 R C 0.276 176.605 176.300 0.048 0.000 1.032 81 R CA 0.043 56.215 56.100 0.119 0.000 1.049 81 R CB 0.398 30.596 30.300 -0.170 0.000 0.956 81 R HN 0.105 nan 8.270 nan 0.000 0.422 82 A N 3.923 126.820 122.820 0.128 0.000 2.340 82 A HA 0.280 4.602 4.320 0.003 0.000 0.268 82 A C -0.403 177.131 177.584 -0.082 0.000 1.100 82 A CA -0.497 51.462 52.037 -0.130 0.000 0.803 82 A CB 0.545 19.299 19.000 -0.410 0.000 1.043 82 A HN 0.543 nan 8.150 nan 0.000 0.488 83 K N 1.430 121.690 120.400 -0.233 0.000 2.376 83 K HA 0.604 4.926 4.320 0.003 0.000 0.257 83 K C -0.681 175.937 176.600 0.030 0.000 0.939 83 K CA -0.368 55.837 56.287 -0.137 0.000 0.809 83 K CB 1.698 33.977 32.500 -0.369 0.000 1.121 83 K HN 0.684 nan 8.250 nan 0.000 0.425 84 A N 3.010 125.922 122.820 0.153 0.000 2.409 84 A HA 0.336 4.657 4.320 0.003 0.000 0.267 84 A C 0.073 177.811 177.584 0.258 0.000 1.127 84 A CA -0.320 51.868 52.037 0.252 0.000 0.795 84 A CB -0.364 18.861 19.000 0.375 0.000 1.061 84 A HN 0.847 nan 8.150 nan 0.000 0.502 85 Y N 0.611 121.013 120.300 0.172 0.000 2.453 85 Y HA 0.548 5.100 4.550 0.002 0.000 0.247 85 Y C 0.290 176.236 175.900 0.076 0.000 1.124 85 Y CA -0.321 57.777 58.100 -0.003 0.000 1.243 85 Y CB 0.305 38.824 38.460 0.098 0.000 1.213 85 Y HN 0.478 nan 8.280 nan 0.000 0.523 86 K N 1.077 121.517 120.400 0.067 0.000 2.561 86 K HA 0.605 4.926 4.320 0.003 0.000 0.254 86 K C -2.298 174.511 176.600 0.348 0.000 0.942 86 K CA -0.701 55.696 56.287 0.182 0.000 0.818 86 K CB 2.654 35.078 32.500 -0.126 0.000 1.306 86 K HN -0.051 nan 8.250 nan 0.000 0.435 87 V N 3.612 123.747 119.914 0.368 0.000 2.525 87 V HA 0.417 4.538 4.120 0.003 0.000 0.299 87 V C -1.009 175.267 176.094 0.303 0.000 1.034 87 V CA -0.815 61.656 62.300 0.286 0.000 0.863 87 V CB 1.811 33.675 31.823 0.068 0.000 0.999 87 V HN 0.772 nan 8.190 nan 0.000 0.423 88 D N 2.552 123.176 120.400 0.375 0.000 2.419 88 D HA 0.400 5.041 4.640 0.003 0.000 0.234 88 D C -0.558 175.921 176.300 0.299 0.000 1.014 88 D CA -0.463 53.745 54.000 0.348 0.000 0.919 88 D CB 2.582 43.632 40.800 0.416 0.000 1.366 88 D HN 0.557 nan 8.370 nan 0.000 0.490 89 Q N 0.491 120.384 119.800 0.154 0.000 2.230 89 Q HA 0.391 4.732 4.340 0.003 0.000 0.248 89 Q C -0.832 175.032 176.000 -0.227 0.000 0.915 89 Q CA -0.712 54.991 55.803 -0.167 0.000 0.900 89 Q CB 1.367 29.995 28.738 -0.184 0.000 1.229 89 Q HN 0.183 nan 8.270 nan 0.000 0.439 90 V N 6.759 126.363 119.914 -0.516 0.000 2.521 90 V HA 0.002 4.124 4.120 0.003 0.000 0.286 90 V C -1.581 174.314 176.094 -0.332 0.000 1.034 90 V CA -0.890 61.063 62.300 -0.577 0.000 1.045 90 V CB 0.823 32.182 31.823 -0.774 0.000 0.974 90 V HN 0.907 nan 8.190 nan 0.000 0.480 91 P HA -0.210 nan 4.420 nan 0.000 0.222 91 P C 0.560 177.753 177.300 -0.179 0.000 1.159 91 P CA 1.912 64.874 63.100 -0.230 0.000 0.920 91 P CB 0.057 31.521 31.700 -0.394 0.000 0.793 92 N N -2.342 116.246 118.700 -0.187 0.000 2.416 92 N HA 0.109 4.851 4.740 0.003 0.000 0.267 92 N C -0.467 174.960 175.510 -0.138 0.000 1.294 92 N CA -0.180 52.789 53.050 -0.134 0.000 0.891 92 N CB 0.042 38.467 38.487 -0.103 0.000 1.238 92 N HN -0.014 nan 8.380 nan 0.000 0.508 93 N N 0.869 119.457 118.700 -0.186 0.000 2.558 93 N HA 0.168 4.909 4.740 0.003 0.000 0.285 93 N C -2.227 173.134 175.510 -0.248 0.000 1.112 93 N CA -1.696 51.241 53.050 -0.188 0.000 0.857 93 N CB 1.885 40.254 38.487 -0.196 0.000 1.376 93 N HN -0.059 nan 8.380 nan 0.000 0.526 94 P HA -0.069 nan 4.420 nan 0.000 0.222 94 P C 0.358 177.505 177.300 -0.255 0.000 1.147 94 P CA 1.148 64.124 63.100 -0.208 0.000 0.790 94 P CB 0.679 32.317 31.700 -0.103 0.000 0.780 95 E N -0.518 119.564 120.200 -0.197 0.000 2.299 95 E HA -0.010 4.342 4.350 0.003 0.000 0.193 95 E C 0.800 177.289 176.600 -0.185 0.000 0.998 95 E CA 0.299 56.630 56.400 -0.115 0.000 0.851 95 E CB 0.031 29.700 29.700 -0.053 0.000 0.795 95 E HN 0.492 nan 8.360 nan 0.000 0.492 96 Q N -0.019 119.559 119.800 -0.371 0.000 2.235 96 Q HA 0.418 4.760 4.340 0.003 0.000 0.256 96 Q C -1.253 174.327 176.000 -0.700 0.000 0.951 96 Q CA -0.357 55.229 55.803 -0.362 0.000 0.890 96 Q CB 1.371 29.920 28.738 -0.315 0.000 1.279 96 Q HN 0.060 nan 8.270 nan 0.000 0.444 97 Y N 0.263 120.426 120.300 -0.228 0.000 2.512 97 Y HA 0.438 4.990 4.550 0.002 0.000 0.348 97 Y C -0.929 174.861 175.900 -0.183 0.000 0.990 97 Y CA -0.904 57.078 58.100 -0.197 0.000 1.033 97 Y CB 1.312 39.718 38.460 -0.089 0.000 1.259 97 Y HN 0.495 nan 8.280 nan 0.000 0.461 98 F N 1.999 122.020 119.950 0.119 0.000 2.385 98 F HA 0.670 5.199 4.527 0.003 0.000 0.360 98 F C 0.190 175.999 175.800 0.015 0.000 1.122 98 F CA -1.247 56.733 58.000 -0.034 0.000 1.090 98 F CB 1.005 39.956 39.000 -0.083 0.000 1.150 98 F HN 0.481 nan 8.300 nan 0.000 0.472 99 A N 4.420 127.328 122.820 0.146 0.000 2.318 99 A HA 0.676 4.998 4.320 0.003 0.000 0.317 99 A C -1.711 175.887 177.584 0.023 0.000 1.159 99 A CA -0.516 51.608 52.037 0.146 0.000 0.799 99 A CB 0.220 19.296 19.000 0.127 0.000 1.194 99 A HN 0.569 nan 8.150 nan 0.000 0.479 100 Y N 2.246 122.505 120.300 -0.069 0.000 2.341 100 Y HA 0.557 5.109 4.550 0.002 0.000 0.340 100 Y C 0.192 175.938 175.900 -0.257 0.000 0.997 100 Y CA -0.243 57.727 58.100 -0.217 0.000 1.149 100 Y CB 1.070 39.146 38.460 -0.640 0.000 1.171 100 Y HN 0.478 nan 8.280 nan 0.000 0.494 101 I N 2.904 123.603 120.570 0.214 0.000 2.569 101 I HA 0.714 4.886 4.170 0.003 0.000 0.296 101 I C -0.516 175.793 176.117 0.319 0.000 1.028 101 I CA -1.142 60.286 61.300 0.213 0.000 1.082 101 I CB 1.986 40.084 38.000 0.163 0.000 1.264 101 I HN 0.617 nan 8.210 nan 0.000 0.429 102 A N 5.697 128.643 122.820 0.209 0.000 2.318 102 A HA 0.801 5.123 4.320 0.003 0.000 0.324 102 A C -1.620 175.893 177.584 -0.120 0.000 1.170 102 A CA -0.299 51.842 52.037 0.174 0.000 0.810 102 A CB 0.625 19.748 19.000 0.206 0.000 1.198 102 A HN 0.577 nan 8.150 nan 0.000 0.484 103 Y N 0.491 120.896 120.300 0.174 0.000 2.376 103 Y HA 0.482 5.034 4.550 0.004 0.000 0.340 103 Y C 0.344 176.360 175.900 0.194 0.000 0.965 103 Y CA -0.829 57.387 58.100 0.193 0.000 1.078 103 Y CB 1.713 40.385 38.460 0.354 0.000 1.193 103 Y HN 0.810 nan 8.280 nan 0.000 0.452 104 E N 2.700 123.061 120.200 0.268 0.000 2.384 104 E HA 0.048 4.399 4.350 0.003 0.000 0.266 104 E C 0.719 177.460 176.600 0.234 0.000 1.012 104 E CA 0.129 56.655 56.400 0.210 0.000 0.901 104 E CB 0.738 30.533 29.700 0.159 0.000 0.967 104 E HN 0.840 nan 8.360 nan 0.000 0.435 105 L N 3.449 124.797 121.223 0.207 0.000 2.051 105 L HA -0.260 4.081 4.340 0.003 0.000 0.214 105 L C 0.744 177.721 176.870 0.178 0.000 1.076 105 L CA 1.965 56.928 54.840 0.204 0.000 0.758 105 L CB -0.187 41.958 42.059 0.144 0.000 0.890 105 L HN 0.654 nan 8.230 nan 0.000 0.433 106 D N -0.341 120.138 120.400 0.132 0.000 2.351 106 D HA -0.141 4.501 4.640 0.003 0.000 0.216 106 D C 2.099 178.375 176.300 -0.040 0.000 0.968 106 D CA 0.729 54.788 54.000 0.097 0.000 0.899 106 D CB -0.050 40.868 40.800 0.198 0.000 0.907 106 D HN 0.383 nan 8.370 nan 0.000 0.514 107 L N -0.922 120.180 121.223 -0.202 0.000 2.478 107 L HA 0.051 4.392 4.340 0.003 0.000 0.223 107 L C 0.151 176.583 176.870 -0.731 0.000 1.140 107 L CA 0.263 54.782 54.840 -0.535 0.000 0.842 107 L CB -0.081 41.525 42.059 -0.754 0.000 0.953 107 L HN -0.109 nan 8.230 nan 0.000 0.452 108 F N -0.426 119.484 119.950 -0.067 0.000 2.492 108 F HA 0.339 4.866 4.527 -0.001 0.000 0.327 108 F C 0.583 176.406 175.800 0.038 0.000 1.079 108 F CA -1.194 56.768 58.000 -0.063 0.000 0.967 108 F CB 1.071 39.920 39.000 -0.252 0.000 1.169 108 F HN -0.204 nan 8.300 nan 0.000 0.472 109 E N 1.363 121.720 120.200 0.262 0.000 2.289 109 E HA 0.186 4.538 4.350 0.003 0.000 0.278 109 E C -0.911 175.837 176.600 0.247 0.000 1.032 109 E CA -0.619 55.887 56.400 0.176 0.000 0.854 109 E CB 0.664 30.420 29.700 0.093 0.000 1.046 109 E HN 0.506 nan 8.360 nan 0.000 0.409 110 E N 2.111 122.392 120.200 0.135 0.000 2.414 110 E HA 0.216 4.568 4.350 0.003 0.000 0.263 110 E C 0.824 177.249 176.600 -0.291 0.000 1.000 110 E CA 1.113 57.515 56.400 0.004 0.000 0.914 110 E CB 0.693 30.379 29.700 -0.024 0.000 0.948 110 E HN 0.794 nan 8.360 nan 0.000 0.444 111 G N 2.383 110.667 108.800 -0.860 0.000 2.166 111 G HA2 -0.330 3.632 3.960 0.003 0.000 0.260 111 G HA3 -0.330 3.632 3.960 0.003 0.000 0.260 111 G C 0.265 174.679 174.900 -0.810 0.000 0.986 111 G CA 0.613 44.869 45.100 -1.407 0.000 0.683 111 G HN 0.522 nan 8.290 nan 0.000 0.527 112 S N -0.093 115.436 115.700 -0.285 0.000 2.566 112 S HA 0.612 5.084 4.470 0.003 0.000 0.324 112 S C 1.615 176.298 174.600 0.138 0.000 1.081 112 S CA -0.841 57.357 58.200 -0.002 0.000 1.105 112 S CB 0.305 63.514 63.200 0.015 0.000 0.981 112 S HN 0.170 nan 8.310 nan 0.000 0.464 113 I N 4.219 124.840 120.570 0.086 0.000 2.252 113 I HA -0.091 4.080 4.170 0.003 0.000 0.245 113 I C 2.699 178.675 176.117 -0.236 0.000 1.102 113 I CA 1.500 62.687 61.300 -0.188 0.000 1.385 113 I CB -1.785 36.016 38.000 -0.331 0.000 1.064 113 I HN 0.762 nan 8.210 nan 0.000 0.414 114 A N 1.032 123.820 122.820 -0.053 0.000 1.892 114 A HA -0.285 4.037 4.320 0.003 0.000 0.218 114 A C 2.246 179.828 177.584 -0.003 0.000 1.188 114 A CA 2.256 54.303 52.037 0.017 0.000 0.631 114 A CB -1.049 17.984 19.000 0.055 0.000 0.822 114 A HN 0.550 nan 8.150 nan 0.000 0.447 115 N N -0.491 118.227 118.700 0.030 0.000 2.188 115 N HA -0.139 4.602 4.740 0.003 0.000 0.184 115 N C 1.820 177.396 175.510 0.112 0.000 1.018 115 N CA 1.525 54.619 53.050 0.073 0.000 0.858 115 N CB -0.174 38.384 38.487 0.118 0.000 0.989 115 N HN 0.360 nan 8.380 nan 0.000 0.426 116 L N 1.602 122.869 121.223 0.075 0.000 1.989 116 L HA -0.159 4.183 4.340 0.003 0.000 0.211 116 L C 2.540 179.324 176.870 -0.143 0.000 1.071 116 L CA 2.391 57.212 54.840 -0.032 0.000 0.749 116 L CB -1.343 40.565 42.059 -0.253 0.000 0.890 116 L HN 0.307 nan 8.230 nan 0.000 0.431 117 T N -2.806 111.561 114.554 -0.310 0.000 2.867 117 T HA -0.066 4.285 4.350 0.003 0.000 0.268 117 T C 1.917 176.589 174.700 -0.047 0.000 1.057 117 T CA 0.902 62.837 62.100 -0.274 0.000 1.136 117 T CB -0.973 67.666 68.868 -0.382 0.000 0.874 117 T HN 0.392 nan 8.240 nan 0.000 0.466 118 A N 1.413 124.227 122.820 -0.011 0.000 1.978 118 A HA -0.030 4.292 4.320 0.003 0.000 0.220 118 A C 2.640 180.252 177.584 0.046 0.000 1.170 118 A CA 1.921 53.974 52.037 0.027 0.000 0.636 118 A CB -0.923 18.091 19.000 0.023 0.000 0.810 118 A HN 0.521 nan 8.150 nan 0.000 0.448 119 S N -0.501 115.232 115.700 0.055 0.000 2.341 119 S HA 0.016 4.487 4.470 0.003 0.000 0.216 119 S C 1.837 176.495 174.600 0.096 0.000 1.034 119 S CA 0.993 59.230 58.200 0.061 0.000 0.964 119 S CB -0.262 62.966 63.200 0.047 0.000 0.882 119 S HN 0.454 nan 8.310 nan 0.000 0.469 120 I N 2.333 122.955 120.570 0.087 0.000 2.179 120 I HA -0.081 4.090 4.170 0.003 0.000 0.242 120 I C 1.988 178.337 176.117 0.386 0.000 1.088 120 I CA 1.514 62.931 61.300 0.195 0.000 1.357 120 I CB -1.182 36.892 38.000 0.125 0.000 1.051 120 I HN 0.397 nan 8.210 nan 0.000 0.409 121 I N -2.674 118.080 120.570 0.306 0.000 3.974 121 I HA 0.415 4.587 4.170 0.003 0.000 0.334 121 I C 1.935 178.201 176.117 0.248 0.000 1.437 121 I CA 0.119 61.651 61.300 0.387 0.000 1.113 121 I CB -0.141 37.952 38.000 0.155 0.000 1.063 121 I HN -0.033 nan 8.210 nan 0.000 0.400 122 G N 2.534 111.443 108.800 0.182 0.000 2.545 122 G HA2 -0.235 3.726 3.960 0.003 0.000 0.217 122 G HA3 -0.235 3.726 3.960 0.003 0.000 0.217 122 G C 1.204 176.191 174.900 0.145 0.000 1.218 122 G CA 1.505 46.679 45.100 0.123 0.000 0.787 122 G HN 0.464 nan 8.290 nan 0.000 0.571 123 N N -0.727 118.070 118.700 0.161 0.000 2.380 123 N HA -0.002 4.740 4.740 0.003 0.000 0.227 123 N C 2.220 177.853 175.510 0.205 0.000 1.139 123 N CA 0.900 54.051 53.050 0.169 0.000 0.843 123 N CB 0.048 38.618 38.487 0.140 0.000 1.327 123 N HN 0.282 nan 8.380 nan 0.000 0.470 124 V N -0.826 119.160 119.914 0.121 0.000 2.660 124 V HA -0.128 3.994 4.120 0.003 0.000 0.257 124 V C 1.596 177.703 176.094 0.023 0.000 1.088 124 V CA 1.418 63.688 62.300 -0.051 0.000 1.106 124 V CB -1.250 30.381 31.823 -0.321 0.000 0.686 124 V HN -0.027 nan 8.190 nan 0.000 0.481 125 F N 2.163 122.170 119.950 0.095 0.000 2.661 125 F HA 0.349 4.878 4.527 0.003 0.000 0.298 125 F C 2.239 178.175 175.800 0.226 0.000 1.137 125 F CA 1.034 59.139 58.000 0.174 0.000 1.454 125 F CB -0.388 38.709 39.000 0.160 0.000 1.103 125 F HN 0.346 nan 8.300 nan 0.000 0.577 126 G N -1.618 107.383 108.800 0.335 0.000 3.575 126 G HA2 0.046 4.008 3.960 0.003 0.000 0.273 126 G HA3 0.046 4.008 3.960 0.003 0.000 0.273 126 G C -0.231 174.776 174.900 0.178 0.000 1.053 126 G CA -0.164 45.070 45.100 0.223 0.000 0.803 126 G HN 0.088 nan 8.290 nan 0.000 0.528 127 F N 1.856 121.819 119.950 0.021 0.000 2.506 127 F HA 0.298 4.827 4.527 0.003 0.000 0.371 127 F C 1.685 177.469 175.800 -0.026 0.000 1.078 127 F CA -0.358 57.626 58.000 -0.026 0.000 1.195 127 F CB 1.014 39.961 39.000 -0.088 0.000 1.099 127 F HN -0.041 nan 8.300 nan 0.000 0.548 128 K N 3.546 123.773 120.400 -0.289 0.000 2.113 128 K HA -0.230 4.092 4.320 0.003 0.000 0.208 128 K C 2.002 178.554 176.600 -0.080 0.000 1.047 128 K CA 1.542 57.724 56.287 -0.175 0.000 0.928 128 K CB -0.213 32.146 32.500 -0.235 0.000 0.716 128 K HN 0.746 nan 8.250 nan 0.000 0.446 129 A N 0.908 123.697 122.820 -0.051 0.000 2.121 129 A HA -0.021 4.300 4.320 0.003 0.000 0.218 129 A C 0.837 178.467 177.584 0.076 0.000 1.154 129 A CA 0.667 52.738 52.037 0.057 0.000 0.679 129 A CB 0.133 19.233 19.000 0.167 0.000 0.795 129 A HN 0.037 nan 8.150 nan 0.000 0.458 130 V N 0.279 120.254 119.914 0.102 0.000 2.370 130 V HA 0.178 4.300 4.120 0.003 0.000 0.283 130 V C 1.181 177.305 176.094 0.051 0.000 1.023 130 V CA -0.450 61.883 62.300 0.056 0.000 0.857 130 V CB 1.516 33.357 31.823 0.030 0.000 0.985 130 V HN 0.524 nan 8.190 nan 0.000 0.443 131 K N 3.344 123.766 120.400 0.038 0.000 2.116 131 K HA 0.302 4.624 4.320 0.003 0.000 0.203 131 K C 0.568 177.192 176.600 0.041 0.000 1.052 131 K CA 1.208 57.512 56.287 0.027 0.000 0.952 131 K CB 0.302 32.813 32.500 0.020 0.000 0.729 131 K HN 0.834 nan 8.250 nan 0.000 0.446 132 A N 0.413 123.288 122.820 0.092 0.000 2.609 132 A HA 0.661 4.983 4.320 0.003 0.000 0.291 132 A C -2.018 175.700 177.584 0.224 0.000 1.096 132 A CA -0.746 51.419 52.037 0.213 0.000 0.684 132 A CB 1.692 20.794 19.000 0.170 0.000 1.282 132 A HN 0.117 nan 8.150 nan 0.000 0.412 133 L N 0.215 121.648 121.223 0.350 0.000 2.611 133 L HA 0.700 5.042 4.340 0.003 0.000 0.260 133 L C -0.906 176.009 176.870 0.075 0.000 0.924 133 L CA -0.013 54.846 54.840 0.032 0.000 0.901 133 L CB 1.890 43.737 42.059 -0.354 0.000 1.369 133 L HN 0.878 nan 8.230 nan 0.000 0.415 134 R N 3.766 124.365 120.500 0.165 0.000 2.574 134 R HA 0.652 4.994 4.340 0.003 0.000 0.288 134 R C -1.852 174.611 176.300 0.271 0.000 1.004 134 R CA -0.908 55.355 56.100 0.272 0.000 0.895 134 R CB 1.835 32.261 30.300 0.211 0.000 1.191 134 R HN 0.661 nan 8.270 nan 0.000 0.444 135 L N 4.258 125.660 121.223 0.299 0.000 2.260 135 L HA 0.261 4.602 4.340 0.003 0.000 0.289 135 L C 0.650 177.493 176.870 -0.045 0.000 1.057 135 L CA 0.491 55.324 54.840 -0.013 0.000 0.811 135 L CB 1.183 43.270 42.059 0.047 0.000 1.184 135 L HN 0.719 nan 8.230 nan 0.000 0.429 136 E N 2.257 122.384 120.200 -0.121 0.000 2.099 136 E HA 0.111 4.463 4.350 0.003 0.000 0.191 136 E C -0.279 176.309 176.600 -0.021 0.000 0.962 136 E CA 0.512 56.890 56.400 -0.038 0.000 0.826 136 E CB 0.415 30.047 29.700 -0.114 0.000 0.788 136 E HN 0.731 nan 8.360 nan 0.000 0.461 137 D N -1.436 118.922 120.400 -0.071 0.000 2.639 137 D HA 0.424 5.065 4.640 0.003 0.000 0.271 137 D C -1.370 174.997 176.300 0.113 0.000 1.254 137 D CA -0.433 53.606 54.000 0.066 0.000 0.810 137 D CB 1.602 42.551 40.800 0.249 0.000 1.351 137 D HN -0.189 nan 8.370 nan 0.000 0.427 138 M N 1.066 120.727 119.600 0.103 0.000 2.470 138 M HA 0.362 4.844 4.480 0.003 0.000 0.285 138 M C -1.161 174.985 176.300 -0.257 0.000 1.213 138 M CA -0.840 54.408 55.300 -0.086 0.000 0.901 138 M CB 2.720 35.255 32.600 -0.108 0.000 1.718 138 M HN 0.152 nan 8.290 nan 0.000 0.469 139 R N 3.360 123.472 120.500 -0.647 0.000 2.310 139 R HA 0.605 4.947 4.340 0.003 0.000 0.324 139 R C -2.057 174.031 176.300 -0.355 0.000 0.955 139 R CA -0.352 55.415 56.100 -0.555 0.000 0.830 139 R CB 0.398 30.216 30.300 -0.802 0.000 1.154 139 R HN 0.732 nan 8.270 nan 0.000 0.458 140 L N 7.355 128.405 121.223 -0.289 0.000 2.272 140 L HA 0.470 4.812 4.340 0.003 0.000 0.289 140 L C -1.817 174.963 176.870 -0.149 0.000 1.032 140 L CA -1.882 52.845 54.840 -0.189 0.000 0.810 140 L CB 1.912 43.856 42.059 -0.191 0.000 1.205 140 L HN 0.392 nan 8.230 nan 0.000 0.422 141 P HA 0.047 nan 4.420 nan 0.000 0.277 141 P C 0.659 177.974 177.300 0.025 0.000 1.240 141 P CA -0.626 62.461 63.100 -0.021 0.000 0.798 141 P CB 1.555 33.262 31.700 0.012 0.000 0.979 142 L N 3.193 124.420 121.223 0.008 0.000 2.021 142 L HA -0.252 4.090 4.340 0.003 0.000 0.215 142 L C 2.639 179.555 176.870 0.076 0.000 1.074 142 L CA 2.678 57.536 54.840 0.030 0.000 0.760 142 L CB -2.031 40.041 42.059 0.021 0.000 0.889 142 L HN 0.528 nan 8.230 nan 0.000 0.433 143 A N -2.415 120.460 122.820 0.093 0.000 1.972 143 A HA -0.270 4.051 4.320 0.003 0.000 0.219 143 A C 2.239 179.943 177.584 0.200 0.000 1.169 143 A CA 1.647 53.757 52.037 0.122 0.000 0.635 143 A CB -0.839 18.228 19.000 0.111 0.000 0.810 143 A HN 0.538 nan 8.150 nan 0.000 0.446 144 Y N -0.480 119.863 120.300 0.071 0.000 2.243 144 Y HA 0.019 4.572 4.550 0.006 0.000 0.293 144 Y C 1.870 177.905 175.900 0.226 0.000 1.124 144 Y CA 0.840 59.016 58.100 0.126 0.000 1.159 144 Y CB -0.359 38.135 38.460 0.057 0.000 1.008 144 Y HN 0.183 nan 8.280 nan 0.000 0.527 145 L N 0.805 122.105 121.223 0.128 0.000 2.079 145 L HA -0.216 4.126 4.340 0.003 0.000 0.210 145 L C 2.076 179.046 176.870 0.165 0.000 1.081 145 L CA 1.696 56.580 54.840 0.074 0.000 0.752 145 L CB -0.847 41.236 42.059 0.038 0.000 0.896 145 L HN 0.052 nan 8.230 nan 0.000 0.433 146 K N -0.700 119.774 120.400 0.124 0.000 2.515 146 K HA -0.031 4.291 4.320 0.003 0.000 0.196 146 K C 1.682 178.317 176.600 0.059 0.000 1.038 146 K CA 1.220 57.564 56.287 0.095 0.000 0.967 146 K CB -0.637 31.906 32.500 0.072 0.000 0.780 146 K HN 0.570 nan 8.250 nan 0.000 0.483 147 T N -2.298 112.274 114.554 0.031 0.000 3.107 147 T HA 0.158 4.510 4.350 0.003 0.000 0.249 147 T C 0.416 174.902 174.700 -0.358 0.000 1.096 147 T CA -0.301 61.708 62.100 -0.151 0.000 1.012 147 T CB -0.243 68.496 68.868 -0.216 0.000 0.977 147 T HN -0.180 nan 8.240 nan 0.000 0.527 148 F N 1.140 121.010 119.950 -0.133 0.000 2.470 148 F HA 0.500 5.038 4.527 0.019 0.000 0.329 148 F C 1.572 177.339 175.800 -0.055 0.000 1.072 148 F CA -1.274 56.659 58.000 -0.112 0.000 0.989 148 F CB 1.939 40.856 39.000 -0.137 0.000 1.193 148 F HN -0.122 nan 8.300 nan 0.000 0.481 149 Q N 1.934 121.806 119.800 0.120 0.000 2.083 149 Q HA 0.195 4.536 4.340 0.003 0.000 0.198 149 Q C 0.893 176.934 176.000 0.068 0.000 0.969 149 Q CA 1.132 56.974 55.803 0.065 0.000 0.838 149 Q CB -0.092 28.671 28.738 0.042 0.000 0.900 149 Q HN 0.997 nan 8.270 nan 0.000 0.436 150 G N 0.506 109.356 108.800 0.085 0.000 2.828 150 G HA2 -0.215 3.747 3.960 0.003 0.000 0.463 150 G HA3 -0.215 3.747 3.960 0.003 0.000 0.463 150 G C -2.583 172.311 174.900 -0.010 0.000 1.394 150 G CA -0.521 44.590 45.100 0.018 0.000 0.862 150 G HN 0.253 nan 8.290 nan 0.000 0.540 151 P HA 0.271 nan 4.420 nan 0.000 0.260 151 P C 1.110 178.399 177.300 -0.018 0.000 1.172 151 P CA 1.077 64.151 63.100 -0.043 0.000 0.760 151 P CB 0.568 32.224 31.700 -0.073 0.000 0.773 152 A N 3.966 126.782 122.820 -0.006 0.000 1.892 152 A HA -0.184 4.137 4.320 0.003 0.000 0.218 152 A C 1.737 179.316 177.584 -0.008 0.000 1.188 152 A CA 2.508 54.544 52.037 -0.002 0.000 0.631 152 A CB -1.285 17.720 19.000 0.008 0.000 0.822 152 A HN 0.522 nan 8.150 nan 0.000 0.447 153 T N -2.303 112.248 114.554 -0.004 0.000 3.111 153 T HA 0.480 4.832 4.350 0.003 0.000 0.236 153 T C 1.011 175.711 174.700 0.001 0.000 0.984 153 T CA 0.881 62.983 62.100 0.003 0.000 1.195 153 T CB -0.316 68.561 68.868 0.015 0.000 0.929 153 T HN 1.766 nan 8.240 nan 0.000 0.431 154 G N 0.822 109.620 108.800 -0.004 0.000 2.721 154 G HA2 -0.122 3.840 3.960 0.003 0.000 0.686 154 G HA3 -0.122 3.840 3.960 0.003 0.000 0.686 154 G C 0.652 175.550 174.900 -0.004 0.000 1.236 154 G CA -0.515 44.572 45.100 -0.022 0.000 0.786 154 G HN 0.238 nan 8.290 nan 0.000 0.616 155 V N 2.564 122.463 119.914 -0.024 0.000 2.250 155 V HA -0.304 3.818 4.120 0.003 0.000 0.253 155 V C 2.956 179.065 176.094 0.026 0.000 1.065 155 V CA 2.442 64.734 62.300 -0.013 0.000 1.039 155 V CB -0.716 31.087 31.823 -0.033 0.000 0.647 155 V HN 0.713 nan 8.190 nan 0.000 0.446 156 I N -0.739 119.851 120.570 0.033 0.000 2.142 156 I HA -0.206 3.966 4.170 0.003 0.000 0.240 156 I C 2.382 178.551 176.117 0.088 0.000 1.078 156 I CA 1.735 63.078 61.300 0.070 0.000 1.343 156 I CB -1.285 36.744 38.000 0.048 0.000 1.046 156 I HN 0.344 nan 8.210 nan 0.000 0.405 157 L N 0.986 122.243 121.223 0.057 0.000 2.093 157 L HA -0.170 4.172 4.340 0.003 0.000 0.208 157 L C 2.497 179.401 176.870 0.056 0.000 1.085 157 L CA 1.750 56.624 54.840 0.057 0.000 0.755 157 L CB -0.790 41.290 42.059 0.034 0.000 0.904 157 L HN 0.284 nan 8.230 nan 0.000 0.435 158 E N -0.430 119.800 120.200 0.051 0.000 2.038 158 E HA -0.284 4.068 4.350 0.003 0.000 0.195 158 E C 2.291 178.907 176.600 0.026 0.000 1.000 158 E CA 1.587 58.024 56.400 0.061 0.000 0.803 158 E CB -0.087 29.664 29.700 0.085 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.205 120.703 120.500 -0.003 0.000 2.096 159 R HA -0.135 4.206 4.340 0.003 0.000 0.235 159 R C 2.349 178.494 176.300 -0.258 0.000 1.127 159 R CA 1.554 57.553 56.100 -0.168 0.000 0.968 159 R CB -0.194 30.048 30.300 -0.096 0.000 0.861 159 R HN 0.319 nan 8.270 nan 0.000 0.440 160 E N 0.336 120.568 120.200 0.054 0.000 2.106 160 E HA -0.133 4.219 4.350 0.003 0.000 0.192 160 E C 2.069 178.699 176.600 0.051 0.000 0.984 160 E CA 0.829 57.328 56.400 0.165 0.000 0.806 160 E CB 0.036 29.851 29.700 0.191 0.000 0.750 160 E HN 0.273 nan 8.360 nan 0.000 0.458 161 R N 0.246 120.760 120.500 0.023 0.000 2.148 161 R HA -0.019 4.323 4.340 0.003 0.000 0.223 161 R C 2.179 178.471 176.300 -0.013 0.000 1.088 161 R CA 0.724 56.835 56.100 0.019 0.000 0.985 161 R CB -0.051 30.270 30.300 0.034 0.000 0.880 161 R HN 0.218 nan 8.270 nan 0.000 0.451 162 L N -0.139 121.043 121.223 -0.068 0.000 2.416 162 L HA 0.060 4.401 4.340 0.003 0.000 0.216 162 L C 0.184 176.941 176.870 -0.187 0.000 1.098 162 L CA 0.066 54.839 54.840 -0.112 0.000 0.840 162 L CB -0.151 41.831 42.059 -0.127 0.000 0.981 162 L HN 0.128 nan 8.230 nan 0.000 0.462 163 D N 1.487 121.718 120.400 -0.282 0.000 2.746 163 D HA -0.196 4.446 4.640 0.003 0.000 0.236 163 D C -0.170 175.840 176.300 -0.484 0.000 1.129 163 D CA 0.850 54.660 54.000 -0.317 0.000 0.691 163 D CB -0.679 40.091 40.800 -0.050 0.000 1.077 163 D HN 0.267 nan 8.370 nan 0.000 0.432 164 K N 0.809 120.711 120.400 -0.831 0.000 2.579 164 K HA 0.540 4.861 4.320 0.003 0.000 0.250 164 K C -0.802 175.381 176.600 -0.695 0.000 0.952 164 K CA -0.581 55.380 56.287 -0.543 0.000 0.857 164 K CB 1.018 33.330 32.500 -0.312 0.000 1.123 164 K HN -0.016 nan 8.250 nan 0.000 0.433 165 F N -0.442 119.507 119.950 -0.002 0.000 2.613 165 F HA 0.484 5.012 4.527 0.002 0.000 0.314 165 F C 1.255 177.053 175.800 -0.003 0.000 1.075 165 F CA -0.672 57.329 58.000 0.001 0.000 0.945 165 F CB 2.187 41.188 39.000 0.000 0.000 1.310 165 F HN 0.644 nan 8.300 nan 0.000 0.467 166 G N 1.172 110.091 108.800 0.199 0.000 2.234 166 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 166 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 166 G C -0.075 174.858 174.900 0.055 0.000 0.987 166 G CA 0.313 45.476 45.100 0.104 0.000 0.625 166 G HN 0.898 nan 8.290 nan 0.000 0.532 167 R N -0.666 119.862 120.500 0.047 0.000 2.771 167 R HA 0.696 5.037 4.340 0.003 0.000 0.274 167 R C -3.272 173.046 176.300 0.030 0.000 0.987 167 R CA -2.177 53.938 56.100 0.026 0.000 0.908 167 R CB 1.047 31.357 30.300 0.017 0.000 1.213 167 R HN 0.046 nan 8.270 nan 0.000 0.468 168 P HA -0.017 nan 4.420 nan 0.000 0.269 168 P C -0.670 176.663 177.300 0.055 0.000 1.211 168 P CA -0.011 63.122 63.100 0.055 0.000 0.781 168 P CB 0.457 32.202 31.700 0.074 0.000 0.877 169 L N 1.692 122.959 121.223 0.073 0.000 2.379 169 L HA 0.431 4.773 4.340 0.003 0.000 0.269 169 L C 0.130 177.084 176.870 0.140 0.000 1.084 169 L CA -0.646 54.246 54.840 0.086 0.000 0.802 169 L CB 0.384 42.537 42.059 0.157 0.000 1.175 169 L HN 0.164 nan 8.230 nan 0.000 0.448 170 L N 1.112 122.414 121.223 0.133 0.000 2.341 170 L HA 0.752 5.094 4.340 0.003 0.000 0.278 170 L C 0.219 177.215 176.870 0.209 0.000 1.005 170 L CA -0.322 54.632 54.840 0.191 0.000 0.818 170 L CB 1.812 43.971 42.059 0.166 0.000 1.259 170 L HN 0.695 nan 8.230 nan 0.000 0.418 171 G N 0.494 109.421 108.800 0.211 0.000 3.015 171 G HA2 0.654 4.616 3.960 0.003 0.000 0.281 171 G HA3 0.654 4.616 3.960 0.003 0.000 0.281 171 G C -1.905 173.049 174.900 0.090 0.000 1.386 171 G CA -0.546 44.641 45.100 0.145 0.000 0.959 171 G HN 0.699 nan 8.290 nan 0.000 0.522 172 C N -0.110 119.183 119.300 -0.013 0.000 3.094 172 C HA 0.656 5.117 4.460 0.003 0.000 0.414 172 C C -0.264 174.690 174.990 -0.059 0.000 0.993 172 C CA -0.452 58.571 59.018 0.009 0.000 1.217 172 C CB 0.475 28.245 27.740 0.050 0.000 1.603 172 C HN 0.848 nan 8.230 nan 0.000 0.564 173 T N 5.171 119.707 114.554 -0.030 0.000 2.817 173 T HA 0.374 4.725 4.350 0.003 0.000 0.293 173 T C 0.455 175.143 174.700 -0.021 0.000 0.964 173 T CA 0.215 62.299 62.100 -0.027 0.000 1.085 173 T CB 0.945 69.823 68.868 0.017 0.000 0.921 173 T HN 0.843 nan 8.240 nan 0.000 0.502 174 T N 5.572 120.099 114.554 -0.046 0.000 2.916 174 T HA 0.219 4.571 4.350 0.003 0.000 0.303 174 T C 0.279 174.922 174.700 -0.095 0.000 1.025 174 T CA -0.354 61.647 62.100 -0.165 0.000 1.142 174 T CB 0.252 68.791 68.868 -0.547 0.000 0.947 174 T HN 0.278 nan 8.240 nan 0.000 0.544 175 K N 3.193 123.541 120.400 -0.085 0.000 2.375 175 K HA 0.469 4.791 4.320 0.003 0.000 0.249 175 K C -2.388 174.185 176.600 -0.044 0.000 0.942 175 K CA -2.303 53.964 56.287 -0.033 0.000 0.806 175 K CB 1.476 33.977 32.500 0.002 0.000 1.227 175 K HN 0.379 nan 8.250 nan 0.000 0.430 176 P HA 0.142 nan 4.420 nan 0.000 0.269 176 P C 0.200 177.498 177.300 -0.004 0.000 1.215 176 P CA -0.155 62.933 63.100 -0.020 0.000 0.780 176 P CB 0.980 32.657 31.700 -0.039 0.000 0.898 177 K N 0.433 120.837 120.400 0.006 0.000 2.044 177 K HA -0.061 4.260 4.320 0.003 0.000 0.210 177 K C 0.757 177.391 176.600 0.057 0.000 1.049 177 K CA 1.195 57.507 56.287 0.040 0.000 0.927 177 K CB -0.249 32.266 32.500 0.025 0.000 0.713 177 K HN 0.406 nan 8.250 nan 0.000 0.443 178 L N -1.642 119.550 121.223 -0.051 0.000 2.370 178 L HA 0.410 4.752 4.340 0.003 0.000 0.266 178 L C 0.713 177.264 176.870 -0.532 0.000 1.002 178 L CA -0.321 54.381 54.840 -0.231 0.000 0.818 178 L CB 2.260 44.215 42.059 -0.173 0.000 1.325 178 L HN 0.443 nan 8.230 nan 0.000 0.418 179 G N 1.544 109.615 108.800 -1.215 0.000 2.316 179 G HA2 -0.171 3.791 3.960 0.003 0.000 0.203 179 G HA3 -0.171 3.791 3.960 0.003 0.000 0.203 179 G C -0.067 174.644 174.900 -0.314 0.000 0.999 179 G CA -0.626 43.915 45.100 -0.930 0.000 0.649 179 G HN 0.327 nan 8.290 nan 0.000 0.489 180 L N 2.487 123.692 121.223 -0.031 0.000 2.452 180 L HA 0.522 4.864 4.340 0.003 0.000 0.267 180 L C 1.562 178.626 176.870 0.324 0.000 1.188 180 L CA 0.136 55.077 54.840 0.167 0.000 0.821 180 L CB 1.128 43.330 42.059 0.238 0.000 1.102 180 L HN 0.498 nan 8.230 nan 0.000 0.470 181 S N 0.569 116.409 115.700 0.234 0.000 2.655 181 S HA 0.273 4.745 4.470 0.003 0.000 0.265 181 S C 1.110 175.841 174.600 0.218 0.000 1.240 181 S CA -0.301 58.028 58.200 0.214 0.000 0.986 181 S CB 1.333 64.601 63.200 0.113 0.000 0.985 181 S HN 0.758 nan 8.310 nan 0.000 0.562 182 G N 0.837 109.747 108.800 0.184 0.000 2.421 182 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 182 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 182 G C 1.321 176.270 174.900 0.082 0.000 1.171 182 G CA 1.163 46.403 45.100 0.232 0.000 0.775 182 G HN 0.753 nan 8.290 nan 0.000 0.543 183 K N 0.952 121.182 120.400 -0.282 0.000 2.032 183 K HA -0.097 4.225 4.320 0.003 0.000 0.209 183 K C 2.220 178.647 176.600 -0.289 0.000 1.048 183 K CA 1.685 57.513 56.287 -0.764 0.000 0.927 183 K CB -0.331 31.772 32.500 -0.662 0.000 0.712 183 K HN 0.203 nan 8.250 nan 0.000 0.441 184 N N -0.698 117.948 118.700 -0.089 0.000 2.270 184 N HA -0.127 4.615 4.740 0.003 0.000 0.181 184 N C 1.571 177.108 175.510 0.045 0.000 1.016 184 N CA 0.914 53.955 53.050 -0.016 0.000 0.870 184 N CB -0.296 38.201 38.487 0.016 0.000 0.979 184 N HN 0.258 nan 8.380 nan 0.000 0.431 185 Y N 1.380 121.681 120.300 0.002 0.000 2.181 185 Y HA -0.115 4.436 4.550 0.003 0.000 0.288 185 Y C 2.449 178.351 175.900 0.004 0.000 1.146 185 Y CA 1.753 59.875 58.100 0.037 0.000 1.164 185 Y CB -0.567 37.946 38.460 0.089 0.000 0.982 185 Y HN 0.068 nan 8.280 nan 0.000 0.515 186 G N -0.394 108.508 108.800 0.169 0.000 2.422 186 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 186 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 186 G C 1.865 176.811 174.900 0.077 0.000 1.146 186 G CA 0.574 45.739 45.100 0.108 0.000 0.769 186 G HN 0.151 nan 8.290 nan 0.000 0.547 187 R N 0.233 120.753 120.500 0.034 0.000 2.080 187 R HA -0.066 4.275 4.340 0.003 0.000 0.236 187 R C 2.777 179.121 176.300 0.073 0.000 1.137 187 R CA 1.419 57.555 56.100 0.060 0.000 0.943 187 R CB -1.007 29.300 30.300 0.011 0.000 0.846 187 R HN 0.309 nan 8.270 nan 0.000 0.431 188 V N 0.522 120.437 119.914 0.002 0.000 2.332 188 V HA -0.227 3.894 4.120 0.003 0.000 0.248 188 V C 2.606 178.697 176.094 -0.005 0.000 1.055 188 V CA 1.680 63.960 62.300 -0.034 0.000 1.038 188 V CB -0.503 31.241 31.823 -0.132 0.000 0.651 188 V HN 0.080 nan 8.190 nan 0.000 0.450 189 V N -0.759 119.163 119.914 0.013 0.000 2.255 189 V HA -0.318 3.803 4.120 0.003 0.000 0.247 189 V C 2.235 178.386 176.094 0.095 0.000 1.051 189 V CA 2.626 64.959 62.300 0.054 0.000 1.018 189 V CB -0.870 30.952 31.823 -0.003 0.000 0.641 189 V HN 0.644 nan 8.190 nan 0.000 0.445 190 Y N 1.385 121.687 120.300 0.003 0.000 2.097 190 Y HA -0.226 4.325 4.550 0.002 0.000 0.282 190 Y C 2.629 178.532 175.900 0.005 0.000 1.152 190 Y CA 1.980 60.086 58.100 0.010 0.000 1.136 190 Y CB -0.369 38.097 38.460 0.011 0.000 0.975 190 Y HN 0.268 nan 8.280 nan 0.000 0.498 191 E N 0.332 120.441 120.200 -0.151 0.000 2.051 191 E HA -0.208 4.144 4.350 0.003 0.000 0.192 191 E C 2.447 178.936 176.600 -0.185 0.000 0.991 191 E CA 1.309 57.568 56.400 -0.235 0.000 0.799 191 E CB -0.883 28.769 29.700 -0.079 0.000 0.748 191 E HN 0.562 nan 8.360 nan 0.000 0.449 192 A N 1.145 123.909 122.820 -0.093 0.000 1.898 192 A HA -0.105 4.216 4.320 0.003 0.000 0.216 192 A C 2.425 179.968 177.584 -0.069 0.000 1.181 192 A CA 1.017 53.017 52.037 -0.061 0.000 0.620 192 A CB -0.655 18.338 19.000 -0.011 0.000 0.819 192 A HN 0.156 nan 8.150 nan 0.000 0.442 193 L N -0.751 120.436 121.223 -0.060 0.000 2.027 193 L HA -0.166 4.176 4.340 0.003 0.000 0.206 193 L C 2.653 179.460 176.870 -0.106 0.000 1.074 193 L CA 1.858 56.668 54.840 -0.050 0.000 0.745 193 L CB -0.450 41.615 42.059 0.009 0.000 0.898 193 L HN 0.448 nan 8.230 nan 0.000 0.433 194 K N 0.412 120.686 120.400 -0.210 0.000 2.063 194 K HA -0.160 4.161 4.320 0.003 0.000 0.208 194 K C 1.957 178.455 176.600 -0.171 0.000 1.048 194 K CA 1.465 57.607 56.287 -0.241 0.000 0.928 194 K CB -0.298 31.900 32.500 -0.502 0.000 0.713 194 K HN 0.344 nan 8.250 nan 0.000 0.442 195 G N -0.798 107.901 108.800 -0.168 0.000 2.509 195 G HA2 -0.060 3.902 3.960 0.003 0.000 0.218 195 G HA3 -0.060 3.902 3.960 0.003 0.000 0.218 195 G C 0.898 175.740 174.900 -0.098 0.000 1.124 195 G CA 0.902 45.926 45.100 -0.127 0.000 0.776 195 G HN 0.570 nan 8.290 nan 0.000 0.547 196 G N -1.335 107.414 108.800 -0.086 0.000 2.370 196 G HA2 -0.130 3.832 3.960 0.003 0.000 0.174 196 G HA3 -0.130 3.832 3.960 0.003 0.000 0.174 196 G C 0.221 175.087 174.900 -0.056 0.000 1.002 196 G CA -0.285 44.774 45.100 -0.069 0.000 0.730 196 G HN 0.323 nan 8.290 nan 0.000 0.497 197 L N 1.106 122.302 121.223 -0.045 0.000 2.418 197 L HA 0.405 4.746 4.340 0.003 0.000 0.265 197 L C 0.949 177.782 176.870 -0.061 0.000 1.143 197 L CA -0.766 54.063 54.840 -0.018 0.000 0.809 197 L CB 0.701 42.773 42.059 0.022 0.000 1.124 197 L HN -0.038 nan 8.230 nan 0.000 0.456 198 D N 0.934 121.271 120.400 -0.106 0.000 2.213 198 D HA 0.066 4.708 4.640 0.003 0.000 0.205 198 D C -0.167 175.889 176.300 -0.407 0.000 0.961 198 D CA 1.450 55.254 54.000 -0.327 0.000 0.853 198 D CB 0.358 40.859 40.800 -0.498 0.000 0.967 198 D HN 0.118 nan 8.370 nan 0.000 0.496 199 F N -0.527 119.451 119.950 0.047 0.000 2.613 199 F HA 0.431 4.960 4.527 0.003 0.000 0.314 199 F C 0.161 175.910 175.800 -0.085 0.000 1.075 199 F CA -1.066 56.945 58.000 0.019 0.000 0.945 199 F CB 1.702 40.749 39.000 0.078 0.000 1.310 199 F HN -0.424 nan 8.300 nan 0.000 0.467 203 D N 1.009 121.535 120.400 0.209 0.000 2.339 203 D HA 0.021 4.663 4.640 0.003 0.000 0.245 203 D C 1.449 177.748 176.300 -0.001 0.000 1.115 203 D CA -0.099 53.950 54.000 0.080 0.000 0.917 203 D CB 1.208 42.059 40.800 0.086 0.000 1.192 203 D HN 0.402 nan 8.370 nan 0.000 0.428 204 E N 2.580 122.679 120.200 -0.168 0.000 2.233 204 E HA -0.275 4.077 4.350 0.003 0.000 0.199 204 E C 0.612 177.129 176.600 -0.139 0.000 1.004 204 E CA 1.351 57.572 56.400 -0.299 0.000 0.819 204 E CB -0.366 28.813 29.700 -0.867 0.000 0.738 204 E HN 0.477 nan 8.360 nan 0.000 0.478 205 N N 0.761 119.425 118.700 -0.059 0.000 2.280 205 N HA 0.040 4.781 4.740 0.003 0.000 0.192 205 N C 0.187 175.742 175.510 0.075 0.000 1.109 205 N CA -0.189 52.864 53.050 0.005 0.000 0.855 205 N CB 0.153 38.653 38.487 0.021 0.000 0.974 205 N HN 0.064 nan 8.380 nan 0.000 0.482 206 I N 1.771 122.398 120.570 0.094 0.000 2.322 206 I HA 0.186 4.357 4.170 0.003 0.000 0.292 206 I C 0.201 176.358 176.117 0.066 0.000 1.060 206 I CA 0.077 61.456 61.300 0.133 0.000 1.309 206 I CB 0.011 38.105 38.000 0.155 0.000 1.415 206 I HN 0.182 nan 8.210 nan 0.000 0.492 207 N N 3.328 122.052 118.700 0.040 0.000 3.458 207 N HA 0.129 4.871 4.740 0.003 0.000 0.228 207 N C -0.342 175.183 175.510 0.025 0.000 1.248 207 N CA -0.302 52.757 53.050 0.015 0.000 1.187 207 N CB 0.674 39.143 38.487 -0.031 0.000 1.130 207 N HN 0.410 nan 8.380 nan 0.000 0.812 208 S N 0.415 116.099 115.700 -0.026 0.000 2.653 208 S HA 0.409 4.881 4.470 0.003 0.000 0.268 208 S C -1.940 172.575 174.600 -0.142 0.000 1.153 208 S CA -0.373 57.823 58.200 -0.006 0.000 1.036 208 S CB 1.001 64.288 63.200 0.146 0.000 1.103 208 S HN 0.254 nan 8.310 nan 0.000 0.466 209 Q N 3.249 122.843 119.800 -0.343 0.000 2.544 209 Q HA 0.500 4.841 4.340 0.003 0.000 0.291 209 Q C -2.090 173.622 176.000 -0.480 0.000 1.068 209 Q CA -1.876 53.641 55.803 -0.476 0.000 0.785 209 Q CB 1.548 29.787 28.738 -0.832 0.000 1.481 209 Q HN 0.247 nan 8.270 nan 0.000 0.430 210 P HA -0.225 nan 4.420 nan 0.000 0.218 210 P C 0.600 177.848 177.300 -0.088 0.000 1.154 210 P CA 1.590 64.614 63.100 -0.127 0.000 0.872 210 P CB 0.023 31.718 31.700 -0.007 0.000 0.790 211 F N -2.782 117.190 119.950 0.037 0.000 2.407 211 F HA 0.242 4.771 4.527 0.003 0.000 0.299 211 F C 1.023 176.853 175.800 0.050 0.000 1.097 211 F CA 0.229 58.254 58.000 0.043 0.000 1.422 211 F CB -0.598 38.431 39.000 0.049 0.000 1.067 211 F HN -0.159 nan 8.300 nan 0.000 0.539 212 M N 1.143 120.598 119.600 -0.241 0.000 2.331 212 M HA 0.324 4.806 4.480 0.003 0.000 0.249 212 M C -1.408 174.790 176.300 -0.170 0.000 1.010 212 M CA -0.539 54.720 55.300 -0.069 0.000 0.939 212 M CB 1.168 33.850 32.600 0.137 0.000 2.126 212 M HN -0.171 nan 8.290 nan 0.000 0.472 213 R N 3.054 123.501 120.500 -0.088 0.000 2.546 213 R HA 0.381 4.722 4.340 0.003 0.000 0.266 213 R C 0.973 177.261 176.300 -0.020 0.000 1.086 213 R CA -0.235 55.823 56.100 -0.071 0.000 1.160 213 R CB 0.383 30.608 30.300 -0.125 0.000 1.138 213 R HN 0.957 nan 8.270 nan 0.000 0.567 214 W N 1.658 122.882 121.300 -0.127 0.000 2.418 214 W HA -0.021 4.642 4.660 0.005 0.000 0.292 214 W C 1.085 177.508 176.519 -0.160 0.000 1.213 214 W CA 0.359 57.619 57.345 -0.142 0.000 1.283 214 W CB -0.523 28.776 29.460 -0.269 0.000 1.119 214 W HN 0.425 nan 8.180 nan 0.000 0.542 215 R N 1.167 121.136 120.500 -0.885 0.000 2.096 215 R HA -0.151 4.191 4.340 0.003 0.000 0.235 215 R C 2.054 178.275 176.300 -0.132 0.000 1.127 215 R CA 2.249 57.932 56.100 -0.695 0.000 0.968 215 R CB -0.289 29.412 30.300 -0.999 0.000 0.861 215 R HN 0.217 nan 8.270 nan 0.000 0.440 216 E N 0.213 120.357 120.200 -0.092 0.000 2.077 216 E HA -0.173 4.179 4.350 0.003 0.000 0.193 216 E C 1.974 178.718 176.600 0.240 0.000 0.989 216 E CA 1.021 57.459 56.400 0.063 0.000 0.800 216 E CB -0.125 29.692 29.700 0.195 0.000 0.746 216 E HN 0.204 nan 8.360 nan 0.000 0.452 217 R N -0.417 120.238 120.500 0.258 0.000 2.081 217 R HA -0.164 4.178 4.340 0.003 0.000 0.235 217 R C 1.820 178.336 176.300 0.360 0.000 1.131 217 R CA 1.235 57.511 56.100 0.294 0.000 0.960 217 R CB -0.193 30.222 30.300 0.192 0.000 0.856 217 R HN 0.191 nan 8.270 nan 0.000 0.436 218 Y N 0.433 120.824 120.300 0.151 0.000 2.145 218 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 218 Y C 2.157 178.059 175.900 0.002 0.000 1.145 218 Y CA 0.802 58.971 58.100 0.115 0.000 1.148 218 Y CB -0.541 38.046 38.460 0.210 0.000 0.981 218 Y HN 0.066 nan 8.280 nan 0.000 0.507 219 L N -1.456 119.856 121.223 0.148 0.000 1.994 219 L HA -0.221 4.121 4.340 0.003 0.000 0.208 219 L C 2.256 179.082 176.870 -0.074 0.000 1.071 219 L CA 1.754 56.562 54.840 -0.054 0.000 0.745 219 L CB -1.675 40.264 42.059 -0.201 0.000 0.892 219 L HN 0.134 nan 8.230 nan 0.000 0.431 220 F N -0.041 119.948 119.950 0.066 0.000 2.186 220 F HA -0.144 4.385 4.527 0.003 0.000 0.299 220 F C 2.626 178.439 175.800 0.022 0.000 1.090 220 F CA 1.286 59.311 58.000 0.041 0.000 1.307 220 F CB -1.252 37.782 39.000 0.057 0.000 1.019 220 F HN 0.060 nan 8.300 nan 0.000 0.489 221 T N -0.013 114.657 114.554 0.194 0.000 2.708 221 T HA -0.189 4.162 4.350 0.003 0.000 0.266 221 T C 2.145 176.869 174.700 0.039 0.000 1.037 221 T CA 1.283 63.407 62.100 0.041 0.000 1.146 221 T CB -0.166 68.647 68.868 -0.092 0.000 0.865 221 T HN 0.021 nan 8.240 nan 0.000 0.435 222 M N 0.928 120.548 119.600 0.033 0.000 2.213 222 M HA -0.030 4.452 4.480 0.003 0.000 0.263 222 M C 2.285 178.604 176.300 0.032 0.000 1.062 222 M CA 1.286 56.597 55.300 0.020 0.000 1.105 222 M CB -1.044 31.541 32.600 -0.025 0.000 1.385 222 M HN 0.233 nan 8.290 nan 0.000 0.417 223 E N 0.779 121.003 120.200 0.040 0.000 2.051 223 E HA -0.107 4.245 4.350 0.003 0.000 0.192 223 E C 1.930 178.553 176.600 0.037 0.000 0.991 223 E CA 2.057 58.479 56.400 0.036 0.000 0.799 223 E CB -0.271 29.467 29.700 0.063 0.000 0.748 223 E HN 0.359 nan 8.360 nan 0.000 0.449 224 A N 0.183 123.045 122.820 0.069 0.000 1.902 224 A HA -0.130 4.192 4.320 0.003 0.000 0.217 224 A C 2.561 180.247 177.584 0.171 0.000 1.181 224 A CA 1.664 53.768 52.037 0.111 0.000 0.623 224 A CB -0.847 18.242 19.000 0.149 0.000 0.818 224 A HN 0.211 nan 8.150 nan 0.000 0.443 225 V N 1.011 120.998 119.914 0.120 0.000 2.295 225 V HA -0.271 3.850 4.120 0.003 0.000 0.246 225 V C 2.318 178.475 176.094 0.105 0.000 1.049 225 V CA 2.184 64.556 62.300 0.121 0.000 1.024 225 V CB -0.827 31.062 31.823 0.110 0.000 0.648 225 V HN 0.590 nan 8.190 nan 0.000 0.447 226 N N -0.252 118.495 118.700 0.078 0.000 2.216 226 N HA -0.118 4.624 4.740 0.003 0.000 0.183 226 N C 1.878 177.431 175.510 0.072 0.000 1.017 226 N CA 1.018 54.105 53.050 0.061 0.000 0.861 226 N CB -0.120 38.390 38.487 0.037 0.000 0.986 226 N HN 0.511 nan 8.380 nan 0.000 0.428 227 K N 1.130 121.578 120.400 0.080 0.000 2.026 227 K HA -0.037 4.285 4.320 0.003 0.000 0.208 227 K C 2.117 178.859 176.600 0.237 0.000 1.048 227 K CA 1.111 57.459 56.287 0.101 0.000 0.929 227 K CB -0.132 32.335 32.500 -0.056 0.000 0.713 227 K HN 0.086 nan 8.250 nan 0.000 0.439 228 A N 0.999 123.999 122.820 0.300 0.000 1.908 228 A HA -0.205 4.116 4.320 0.003 0.000 0.218 228 A C 2.263 179.902 177.584 0.092 0.000 1.181 228 A CA 2.154 54.306 52.037 0.193 0.000 0.627 228 A CB -0.735 18.344 19.000 0.131 0.000 0.818 228 A HN 0.301 nan 8.150 nan 0.000 0.445 229 S N -0.410 115.338 115.700 0.079 0.000 2.359 229 S HA -0.085 4.387 4.470 0.003 0.000 0.224 229 S C 2.190 176.816 174.600 0.043 0.000 1.035 229 S CA 1.713 59.939 58.200 0.045 0.000 1.018 229 S CB -0.510 62.716 63.200 0.042 0.000 0.876 229 S HN 0.868 nan 8.310 nan 0.000 0.448 230 A N 0.864 123.717 122.820 0.056 0.000 1.972 230 A HA 0.236 4.558 4.320 0.003 0.000 0.219 230 A C 2.314 179.929 177.584 0.052 0.000 1.169 230 A CA 1.734 53.800 52.037 0.048 0.000 0.635 230 A CB -1.035 17.994 19.000 0.049 0.000 0.810 230 A HN 0.744 nan 8.150 nan 0.000 0.446 231 A N -0.770 122.094 122.820 0.073 0.000 2.067 231 A HA 0.078 4.399 4.320 0.003 0.000 0.217 231 A C 2.186 179.785 177.584 0.025 0.000 1.156 231 A CA 2.047 54.122 52.037 0.063 0.000 0.683 231 A CB -0.590 18.469 19.000 0.098 0.000 0.808 231 A HN 0.713 nan 8.150 nan 0.000 0.455 232 T N -6.042 108.521 114.554 0.015 0.000 2.978 232 T HA 0.416 4.768 4.350 0.003 0.000 0.248 232 T C 1.389 176.086 174.700 -0.004 0.000 1.018 232 T CA 1.134 63.231 62.100 -0.005 0.000 1.026 232 T CB 0.170 69.026 68.868 -0.020 0.000 1.032 232 T HN 1.620 nan 8.240 nan 0.000 0.485 233 G N 1.324 110.126 108.800 0.003 0.000 2.147 233 G HA2 -0.191 3.770 3.960 0.003 0.000 0.244 233 G HA3 -0.191 3.770 3.960 0.003 0.000 0.244 233 G C -0.318 174.577 174.900 -0.008 0.000 1.005 233 G CA 0.209 45.310 45.100 0.002 0.000 0.713 233 G HN 0.684 nan 8.290 nan 0.000 0.515 234 E N -1.194 118.996 120.200 -0.017 0.000 2.281 234 E HA 0.591 4.942 4.350 0.003 0.000 0.262 234 E C -0.117 176.463 176.600 -0.033 0.000 0.933 234 E CA -1.083 55.295 56.400 -0.037 0.000 0.809 234 E CB 2.421 32.085 29.700 -0.060 0.000 1.242 234 E HN 0.056 nan 8.360 nan 0.000 0.418 235 V N 2.969 122.852 119.914 -0.052 0.000 2.488 235 V HA 0.163 4.284 4.120 0.003 0.000 0.277 235 V C 0.090 176.143 176.094 -0.069 0.000 1.046 235 V CA -0.029 62.248 62.300 -0.038 0.000 0.986 235 V CB 0.595 32.395 31.823 -0.038 0.000 0.989 235 V HN 0.473 nan 8.190 nan 0.000 0.475 236 K N 2.857 123.245 120.400 -0.020 0.000 2.350 236 K HA 0.871 5.192 4.320 0.003 0.000 0.241 236 K C 0.004 176.663 176.600 0.097 0.000 0.994 236 K CA -0.506 55.771 56.287 -0.017 0.000 0.839 236 K CB 2.430 34.944 32.500 0.023 0.000 1.244 236 K HN 0.846 nan 8.250 nan 0.000 0.443 237 G N -0.141 108.790 108.800 0.218 0.000 2.677 237 G HA2 0.434 4.396 3.960 0.003 0.000 0.291 237 G HA3 0.434 4.396 3.960 0.003 0.000 0.291 237 G C -2.095 173.104 174.900 0.499 0.000 1.435 237 G CA -0.415 44.931 45.100 0.411 0.000 0.826 237 G HN 0.600 nan 8.290 nan 0.000 0.491 238 H N -0.321 118.914 119.070 0.275 0.000 2.759 238 H HA 0.569 5.126 4.556 0.003 0.000 0.354 238 H C -1.197 174.248 175.328 0.194 0.000 1.074 238 H CA -0.786 55.372 56.048 0.183 0.000 1.226 238 H CB 1.098 30.931 29.762 0.118 0.000 1.648 238 H HN 0.366 nan 8.280 nan 0.000 0.529 239 Y N 5.434 125.460 120.300 -0.458 0.000 2.637 239 Y HA 0.128 4.682 4.550 0.005 0.000 0.350 239 Y C 0.169 175.872 175.900 -0.328 0.000 1.069 239 Y CA -0.618 57.249 58.100 -0.388 0.000 1.397 239 Y CB -0.599 37.586 38.460 -0.458 0.000 1.163 239 Y HN 0.447 nan 8.280 nan 0.000 0.527 240 L N 4.101 125.299 121.223 -0.041 0.000 2.313 240 L HA 0.194 4.535 4.340 0.003 0.000 0.282 240 L C 0.748 177.579 176.870 -0.065 0.000 1.092 240 L CA 0.006 54.752 54.840 -0.156 0.000 0.831 240 L CB 0.458 42.187 42.059 -0.550 0.000 1.159 240 L HN 0.604 nan 8.230 nan 0.000 0.442 241 N N 2.278 120.996 118.700 0.030 0.000 2.406 241 N HA 0.147 4.889 4.740 0.003 0.000 0.251 241 N C 0.693 176.259 175.510 0.094 0.000 1.069 241 N CA -0.457 52.630 53.050 0.062 0.000 0.947 241 N CB 1.145 39.669 38.487 0.062 0.000 1.111 241 N HN 0.521 nan 8.380 nan 0.000 0.497 242 V N 0.724 120.647 119.914 0.016 0.000 3.596 242 V HA 0.158 4.280 4.120 0.003 0.000 0.289 242 V C 0.648 176.650 176.094 -0.153 0.000 1.336 242 V CA -0.196 62.063 62.300 -0.069 0.000 1.137 242 V CB -0.421 31.326 31.823 -0.127 0.000 0.966 242 V HN 0.424 nan 8.190 nan 0.000 0.428 243 T N 3.067 117.560 114.554 -0.102 0.000 2.908 243 T HA 0.550 4.901 4.350 0.003 0.000 0.301 243 T C 0.189 174.799 174.700 -0.150 0.000 1.019 243 T CA 1.122 63.155 62.100 -0.112 0.000 1.152 243 T CB 0.615 69.442 68.868 -0.068 0.000 0.966 243 T HN 1.092 nan 8.240 nan 0.000 0.540 244 A N 2.002 124.725 122.820 -0.162 0.000 2.581 244 A HA 0.819 5.141 4.320 0.003 0.000 0.290 244 A C 1.027 178.531 177.584 -0.132 0.000 1.119 244 A CA -0.216 51.720 52.037 -0.169 0.000 0.670 244 A CB 0.329 19.186 19.000 -0.238 0.000 1.280 244 A HN 0.764 nan 8.150 nan 0.000 0.425 245 A N -0.317 122.436 122.820 -0.112 0.000 1.930 245 A HA 0.344 4.666 4.320 0.003 0.000 0.217 245 A C 1.324 178.856 177.584 -0.087 0.000 1.175 245 A CA 2.406 54.392 52.037 -0.086 0.000 0.627 245 A CB -0.768 18.192 19.000 -0.067 0.000 0.815 245 A HN 1.932 nan 8.150 nan 0.000 0.443 246 T N -5.471 109.025 114.554 -0.097 0.000 2.930 246 T HA 0.513 4.865 4.350 0.003 0.000 0.290 246 T C 0.626 175.254 174.700 -0.119 0.000 1.052 246 T CA -0.130 61.918 62.100 -0.087 0.000 1.017 246 T CB 1.337 70.170 68.868 -0.059 0.000 1.137 246 T HN -0.005 nan 8.240 nan 0.000 0.511 247 M N 0.631 120.164 119.600 -0.111 0.000 2.117 247 M HA 0.034 4.516 4.480 0.003 0.000 0.262 247 M C 1.855 178.082 176.300 -0.121 0.000 1.065 247 M CA 1.765 56.960 55.300 -0.175 0.000 1.114 247 M CB -0.976 31.549 32.600 -0.125 0.000 1.361 247 M HN 0.809 nan 8.290 nan 0.000 0.408 248 E N -0.278 119.924 120.200 0.003 0.000 2.077 248 E HA -0.219 4.132 4.350 0.003 0.000 0.193 248 E C 1.976 178.574 176.600 -0.003 0.000 0.989 248 E CA 1.490 57.934 56.400 0.074 0.000 0.800 248 E CB -0.302 29.424 29.700 0.043 0.000 0.746 248 E HN 0.502 nan 8.360 nan 0.000 0.452 249 E N 0.067 120.217 120.200 -0.082 0.000 2.106 249 E HA -0.084 4.267 4.350 0.003 0.000 0.192 249 E C 1.826 178.268 176.600 -0.263 0.000 0.984 249 E CA 1.129 57.434 56.400 -0.158 0.000 0.806 249 E CB -0.072 29.531 29.700 -0.161 0.000 0.750 249 E HN 0.253 nan 8.360 nan 0.000 0.458 250 M N -0.904 118.537 119.600 -0.266 0.000 2.117 250 M HA -0.165 4.317 4.480 0.003 0.000 0.262 250 M C 1.777 177.871 176.300 -0.343 0.000 1.065 250 M CA 1.289 56.384 55.300 -0.343 0.000 1.114 250 M CB -0.409 31.965 32.600 -0.377 0.000 1.361 250 M HN 0.168 nan 8.290 nan 0.000 0.408 251 Y N 0.411 120.535 120.300 -0.292 0.000 2.165 251 Y HA -0.187 4.359 4.550 -0.007 0.000 0.286 251 Y C 2.680 178.441 175.900 -0.232 0.000 1.155 251 Y CA 1.335 59.246 58.100 -0.315 0.000 1.164 251 Y CB -1.127 37.224 38.460 -0.182 0.000 0.978 251 Y HN 0.234 nan 8.280 nan 0.000 0.513 252 A N 0.153 122.965 122.820 -0.014 0.000 1.908 252 A HA -0.221 4.101 4.320 0.003 0.000 0.218 252 A C 2.355 179.904 177.584 -0.059 0.000 1.181 252 A CA 1.872 53.904 52.037 -0.008 0.000 0.627 252 A CB -0.530 18.458 19.000 -0.021 0.000 0.818 252 A HN 0.425 nan 8.150 nan 0.000 0.445 253 R N -0.656 119.609 120.500 -0.392 0.000 2.066 253 R HA -0.001 4.341 4.340 0.003 0.000 0.232 253 R C 2.542 178.872 176.300 0.049 0.000 1.131 253 R CA 1.116 56.921 56.100 -0.491 0.000 0.955 253 R CB -0.495 29.337 30.300 -0.780 0.000 0.851 253 R HN 0.496 nan 8.270 nan 0.000 0.432 254 A N 1.641 124.371 122.820 -0.151 0.000 1.883 254 A HA -0.216 4.105 4.320 0.003 0.000 0.217 254 A C 1.761 179.357 177.584 0.020 0.000 1.186 254 A CA 1.811 53.676 52.037 -0.288 0.000 0.624 254 A CB -0.731 17.655 19.000 -1.024 0.000 0.822 254 A HN 0.399 nan 8.150 nan 0.000 0.444 255 N N -1.719 117.060 118.700 0.132 0.000 2.244 255 N HA -0.096 4.646 4.740 0.003 0.000 0.183 255 N C 1.466 177.233 175.510 0.428 0.000 1.016 255 N CA 1.198 54.478 53.050 0.382 0.000 0.866 255 N CB -0.207 38.461 38.487 0.302 0.000 0.980 255 N HN 0.472 nan 8.380 nan 0.000 0.430 256 F N 1.931 122.043 119.950 0.270 0.000 2.146 256 F HA 0.051 4.578 4.527 0.000 0.000 0.298 256 F C 2.218 178.234 175.800 0.360 0.000 1.096 256 F CA 0.782 58.970 58.000 0.313 0.000 1.275 256 F CB -0.702 38.544 39.000 0.410 0.000 1.008 256 F HN -0.033 nan 8.300 nan 0.000 0.480 257 A N 0.354 123.421 122.820 0.413 0.000 1.908 257 A HA -0.234 4.087 4.320 0.003 0.000 0.218 257 A C 2.420 180.103 177.584 0.165 0.000 1.181 257 A CA 1.820 53.982 52.037 0.207 0.000 0.627 257 A CB -0.839 18.279 19.000 0.196 0.000 0.818 257 A HN 0.371 nan 8.150 nan 0.000 0.445 258 K N -0.067 120.510 120.400 0.295 0.000 2.026 258 K HA -0.199 4.123 4.320 0.003 0.000 0.208 258 K C 1.882 178.574 176.600 0.154 0.000 1.048 258 K CA 1.878 58.325 56.287 0.266 0.000 0.929 258 K CB -0.271 32.472 32.500 0.405 0.000 0.713 258 K HN 0.649 nan 8.250 nan 0.000 0.439 259 E N 0.460 120.759 120.200 0.166 0.000 2.118 259 E HA -0.161 4.191 4.350 0.003 0.000 0.195 259 E C 1.948 178.563 176.600 0.025 0.000 0.992 259 E CA 1.121 57.591 56.400 0.117 0.000 0.804 259 E CB -0.055 29.764 29.700 0.198 0.000 0.741 259 E HN 0.317 nan 8.360 nan 0.000 0.458 260 L N -0.543 120.639 121.223 -0.069 0.000 2.552 260 L HA 0.077 4.419 4.340 0.003 0.000 0.227 260 L C 1.319 178.168 176.870 -0.033 0.000 1.146 260 L CA 0.426 55.200 54.840 -0.110 0.000 0.858 260 L CB -0.126 41.781 42.059 -0.253 0.000 0.969 260 L HN 0.294 nan 8.230 nan 0.000 0.451 261 G N 0.081 108.886 108.800 0.008 0.000 2.137 261 G HA2 -0.276 3.686 3.960 0.003 0.000 0.237 261 G HA3 -0.276 3.686 3.960 0.003 0.000 0.237 261 G C 0.307 175.229 174.900 0.037 0.000 1.002 261 G CA 0.364 45.480 45.100 0.025 0.000 0.702 261 G HN 0.306 nan 8.290 nan 0.000 0.515 262 S N -1.194 114.530 115.700 0.041 0.000 2.562 262 S HA 0.380 4.852 4.470 0.003 0.000 0.281 262 S C 1.564 176.209 174.600 0.076 0.000 1.333 262 S CA 0.376 58.611 58.200 0.058 0.000 1.052 262 S CB 1.554 64.778 63.200 0.040 0.000 0.884 262 S HN 1.188 nan 8.310 nan 0.000 0.506 263 V N 5.804 125.776 119.914 0.096 0.000 3.129 263 V HA 0.399 4.521 4.120 0.003 0.000 0.259 263 V C 0.504 176.640 176.094 0.070 0.000 1.116 263 V CA 1.082 63.440 62.300 0.097 0.000 1.127 263 V CB -0.564 31.344 31.823 0.141 0.000 0.742 263 V HN 0.756 nan 8.190 nan 0.000 0.474 264 I N -0.167 120.432 120.570 0.048 0.000 2.918 264 I HA 0.473 4.644 4.170 0.003 0.000 0.301 264 I C -1.222 174.863 176.117 -0.054 0.000 1.312 264 I CA -1.023 60.237 61.300 -0.067 0.000 1.007 264 I CB 2.271 40.133 38.000 -0.230 0.000 1.281 264 I HN 0.161 nan 8.210 nan 0.000 0.440 265 I N 3.356 123.869 120.570 -0.095 0.000 3.174 265 I HA 0.678 4.850 4.170 0.003 0.000 0.313 265 I C -1.178 174.872 176.117 -0.111 0.000 1.155 265 I CA -0.980 60.283 61.300 -0.061 0.000 0.977 265 I CB 2.238 40.244 38.000 0.011 0.000 1.248 265 I HN 0.692 nan 8.210 nan 0.000 0.453 266 M N 2.939 122.519 119.600 -0.034 0.000 2.550 266 M HA 0.796 5.278 4.480 0.003 0.000 0.292 266 M C -1.530 174.793 176.300 0.038 0.000 1.221 266 M CA -0.723 54.600 55.300 0.039 0.000 0.873 266 M CB 2.798 35.510 32.600 0.187 0.000 1.727 266 M HN 0.751 nan 8.290 nan 0.000 0.459 267 I N -1.698 118.901 120.570 0.049 0.000 3.042 267 I HA 0.750 4.922 4.170 0.003 0.000 0.310 267 I C -1.415 174.738 176.117 0.059 0.000 1.117 267 I CA -0.815 60.495 61.300 0.016 0.000 1.003 267 I CB 2.272 40.259 38.000 -0.022 0.000 1.228 267 I HN 0.588 nan 8.210 nan 0.000 0.443 271 V N 2.480 122.410 119.914 0.026 0.000 2.828 271 V HA -0.225 3.897 4.120 0.003 0.000 0.260 271 V C 2.378 178.447 176.094 -0.042 0.000 1.101 271 V CA 2.265 64.559 62.300 -0.010 0.000 1.123 271 V CB -0.511 31.311 31.823 -0.000 0.000 0.704 271 V HN 0.527 nan 8.190 nan 0.000 0.493 272 I N -1.463 119.083 120.570 -0.041 0.000 2.493 272 I HA 0.320 4.492 4.170 0.003 0.000 0.254 272 I C 1.079 177.147 176.117 -0.081 0.000 1.160 272 I CA 0.933 62.194 61.300 -0.064 0.000 1.445 272 I CB -0.814 37.144 38.000 -0.069 0.000 1.086 272 I HN 0.349 nan 8.210 nan 0.000 0.433 273 G N -0.062 108.682 108.800 -0.094 0.000 2.619 273 G HA2 -0.221 3.741 3.960 0.003 0.000 0.686 273 G HA3 -0.221 3.741 3.960 0.003 0.000 0.686 273 G C -0.298 174.570 174.900 -0.053 0.000 1.256 273 G CA -0.129 44.862 45.100 -0.182 0.000 0.826 273 G HN 0.118 nan 8.290 nan 0.000 0.619 274 Y N 0.382 120.677 120.300 -0.008 0.000 2.145 274 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 274 Y C 3.384 179.274 175.900 -0.017 0.000 1.145 274 Y CA 2.384 60.477 58.100 -0.011 0.000 1.148 274 Y CB -1.270 37.167 38.460 -0.038 0.000 0.981 274 Y HN 0.629 nan 8.280 nan 0.000 0.507 275 T N 0.150 114.776 114.554 0.120 0.000 2.746 275 T HA -0.175 4.177 4.350 0.003 0.000 0.267 275 T C 2.242 176.952 174.700 0.017 0.000 1.039 275 T CA 1.492 63.626 62.100 0.056 0.000 1.142 275 T CB -0.655 68.228 68.868 0.026 0.000 0.866 275 T HN 0.419 nan 8.240 nan 0.000 0.444 276 A N 1.000 123.811 122.820 -0.016 0.000 1.933 276 A HA -0.014 4.307 4.320 0.003 0.000 0.218 276 A C 2.282 179.839 177.584 -0.046 0.000 1.175 276 A CA 1.157 53.153 52.037 -0.068 0.000 0.628 276 A CB -0.767 18.176 19.000 -0.095 0.000 0.814 276 A HN 0.522 nan 8.150 nan 0.000 0.444 277 I N -0.608 119.972 120.570 0.015 0.000 2.179 277 I HA -0.321 3.851 4.170 0.003 0.000 0.242 277 I C 2.833 178.977 176.117 0.046 0.000 1.088 277 I CA 1.569 62.893 61.300 0.039 0.000 1.357 277 I CB -0.452 37.610 38.000 0.103 0.000 1.051 277 I HN 0.434 nan 8.210 nan 0.000 0.409 278 Q N 0.011 119.848 119.800 0.062 0.000 2.084 278 Q HA -0.187 4.154 4.340 0.003 0.000 0.202 278 Q C 2.249 178.283 176.000 0.057 0.000 0.978 278 Q CA 2.118 57.958 55.803 0.062 0.000 0.844 278 Q CB -0.274 28.500 28.738 0.061 0.000 0.898 278 Q HN 0.527 nan 8.270 nan 0.000 0.426 279 T N 0.843 115.418 114.554 0.035 0.000 2.746 279 T HA -0.116 4.235 4.350 0.003 0.000 0.267 279 T C 1.755 176.502 174.700 0.078 0.000 1.039 279 T CA 1.000 63.128 62.100 0.047 0.000 1.142 279 T CB -0.026 68.825 68.868 -0.030 0.000 0.866 279 T HN 0.159 nan 8.240 nan 0.000 0.444 280 M N 0.950 120.558 119.600 0.014 0.000 2.254 280 M HA 0.186 4.668 4.480 0.003 0.000 0.265 280 M C 2.728 179.136 176.300 0.179 0.000 1.066 280 M CA 0.732 56.073 55.300 0.068 0.000 1.123 280 M CB -1.423 31.151 32.600 -0.043 0.000 1.388 280 M HN 0.300 nan 8.290 nan 0.000 0.425 281 A N 0.109 122.998 122.820 0.115 0.000 1.930 281 A HA -0.188 4.134 4.320 0.003 0.000 0.217 281 A C 2.346 179.998 177.584 0.114 0.000 1.175 281 A CA 1.802 53.900 52.037 0.102 0.000 0.627 281 A CB -0.561 18.480 19.000 0.069 0.000 0.815 281 A HN 0.468 nan 8.150 nan 0.000 0.443 282 K N -1.693 118.783 120.400 0.126 0.000 2.025 282 K HA -0.213 4.109 4.320 0.003 0.000 0.207 282 K C 1.868 178.555 176.600 0.144 0.000 1.049 282 K CA 1.585 57.939 56.287 0.111 0.000 0.933 282 K CB -0.335 32.232 32.500 0.112 0.000 0.714 282 K HN 0.626 nan 8.250 nan 0.000 0.438 283 W N 1.252 122.597 121.300 0.075 0.000 2.335 283 W HA -0.257 4.397 4.660 -0.009 0.000 0.311 283 W C 1.965 178.521 176.519 0.062 0.000 1.213 283 W CA 2.604 60.011 57.345 0.104 0.000 1.274 283 W CB -0.422 29.147 29.460 0.181 0.000 1.148 283 W HN 0.201 nan 8.180 nan 0.000 0.498 284 A N 0.475 123.434 122.820 0.232 0.000 1.902 284 A HA -0.228 4.093 4.320 0.003 0.000 0.217 284 A C 1.931 179.457 177.584 -0.096 0.000 1.181 284 A CA 2.200 54.272 52.037 0.058 0.000 0.623 284 A CB -0.932 18.161 19.000 0.155 0.000 0.818 284 A HN 0.340 nan 8.150 nan 0.000 0.443 285 R N 0.538 121.009 120.500 -0.047 0.000 2.073 285 R HA -0.124 4.217 4.340 0.003 0.000 0.234 285 R C 1.128 177.358 176.300 -0.117 0.000 1.134 285 R CA 2.150 58.214 56.100 -0.061 0.000 0.952 285 R CB -0.694 29.592 30.300 -0.023 0.000 0.850 285 R HN 0.455 nan 8.270 nan 0.000 0.433 286 D N -0.285 120.018 120.400 -0.161 0.000 2.312 286 D HA -0.050 4.592 4.640 0.003 0.000 0.211 286 D C 0.322 176.441 176.300 -0.302 0.000 0.964 286 D CA 0.860 54.741 54.000 -0.198 0.000 0.877 286 D CB -0.017 40.673 40.800 -0.184 0.000 0.924 286 D HN 0.333 nan 8.370 nan 0.000 0.515 287 N N 0.952 119.377 118.700 -0.459 0.000 2.238 287 N HA -0.020 4.721 4.740 0.003 0.000 0.235 287 N C -0.834 174.481 175.510 -0.325 0.000 1.209 287 N CA -0.053 52.689 53.050 -0.513 0.000 0.879 287 N CB 1.153 38.996 38.487 -1.074 0.000 1.136 287 N HN -0.032 nan 8.380 nan 0.000 0.517 288 D N 1.130 121.406 120.400 -0.206 0.000 2.697 288 D HA -0.210 4.431 4.640 0.003 0.000 0.238 288 D C -0.267 175.988 176.300 -0.075 0.000 1.152 288 D CA 0.845 54.781 54.000 -0.107 0.000 0.666 288 D CB -0.867 39.889 40.800 -0.074 0.000 1.037 288 D HN 0.288 nan 8.370 nan 0.000 0.423 289 M N 0.454 120.008 119.600 -0.077 0.000 2.321 289 M HA 0.442 4.924 4.480 0.003 0.000 0.315 289 M C -0.740 175.565 176.300 0.009 0.000 1.052 289 M CA -0.635 54.665 55.300 0.000 0.000 0.936 289 M CB 1.633 34.278 32.600 0.075 0.000 1.639 289 M HN 0.053 nan 8.290 nan 0.000 0.433 290 I N 4.672 125.233 120.570 -0.014 0.000 2.496 290 I HA 0.197 4.368 4.170 0.003 0.000 0.285 290 I C -0.735 175.304 176.117 -0.129 0.000 1.080 290 I CA -0.551 60.705 61.300 -0.073 0.000 1.404 290 I CB 0.677 38.609 38.000 -0.113 0.000 1.403 290 I HN 0.538 nan 8.210 nan 0.000 0.539 291 L N 7.585 128.736 121.223 -0.120 0.000 2.276 291 L HA 0.359 4.700 4.340 0.003 0.000 0.286 291 L C -0.488 176.251 176.870 -0.217 0.000 1.024 291 L CA -0.210 54.563 54.840 -0.112 0.000 0.826 291 L CB 0.697 42.750 42.059 -0.011 0.000 1.211 291 L HN 0.503 nan 8.230 nan 0.000 0.422 292 H N 4.122 122.935 119.070 -0.429 0.000 2.489 292 H HA 0.569 5.127 4.556 0.002 0.000 0.322 292 H C -1.262 173.978 175.328 -0.148 0.000 1.091 292 H CA -0.531 55.241 56.048 -0.461 0.000 1.291 292 H CB 1.360 30.587 29.762 -0.892 0.000 1.436 292 H HN 0.649 nan 8.280 nan 0.000 0.480 293 L N 5.903 126.856 121.223 -0.451 0.000 2.307 293 L HA 0.252 4.594 4.340 0.003 0.000 0.284 293 L C -1.058 175.656 176.870 -0.261 0.000 1.023 293 L CA -0.521 54.184 54.840 -0.225 0.000 0.810 293 L CB 0.958 42.958 42.059 -0.098 0.000 1.231 293 L HN 0.793 nan 8.230 nan 0.000 0.423 294 H N 4.459 123.478 119.070 -0.086 0.000 2.519 294 H HA 0.341 4.898 4.556 0.002 0.000 0.316 294 H C -0.396 174.888 175.328 -0.073 0.000 1.065 294 H CA -0.864 55.168 56.048 -0.027 0.000 1.264 294 H CB 1.019 30.805 29.762 0.040 0.000 1.413 294 H HN 0.728 nan 8.280 nan 0.000 0.465 295 R N 3.575 123.825 120.500 -0.417 0.000 4.792 295 R HA 0.384 4.725 4.340 0.003 0.000 0.205 295 R C 0.111 176.294 176.300 -0.194 0.000 1.875 295 R CA -0.256 55.721 56.100 -0.205 0.000 1.588 295 R CB -0.694 29.501 30.300 -0.176 0.000 1.401 295 R HN 0.413 nan 8.270 nan 0.000 0.834 296 A N 0.904 123.762 122.820 0.064 0.000 2.492 296 A HA 0.470 4.792 4.320 0.003 0.000 0.254 296 A C 1.601 179.195 177.584 0.018 0.000 1.091 296 A CA 0.315 52.433 52.037 0.135 0.000 0.768 296 A CB -0.307 18.813 19.000 0.200 0.000 1.028 296 A HN 0.868 nan 8.150 nan 0.000 0.498 297 G N 2.481 111.255 108.800 -0.043 0.000 2.217 297 G HA2 -0.354 3.607 3.960 0.003 0.000 0.246 297 G HA3 -0.354 3.607 3.960 0.003 0.000 0.246 297 G C 1.090 175.866 174.900 -0.207 0.000 0.990 297 G CA 1.028 46.087 45.100 -0.070 0.000 0.627 297 G HN 1.008 nan 8.290 nan 0.000 0.522 298 N N 1.207 119.748 118.700 -0.265 0.000 2.061 298 N HA -0.078 4.663 4.740 0.003 0.000 0.193 298 N C 2.124 177.125 175.510 -0.849 0.000 1.030 298 N CA 2.444 55.167 53.050 -0.544 0.000 0.856 298 N CB -0.352 37.948 38.487 -0.312 0.000 1.023 298 N HN 0.393 nan 8.380 nan 0.000 0.424 299 S N -1.378 114.030 115.700 -0.485 0.000 2.603 299 S HA -0.029 4.443 4.470 0.003 0.000 0.229 299 S C 1.622 176.041 174.600 -0.301 0.000 0.972 299 S CA 0.653 58.633 58.200 -0.368 0.000 0.935 299 S CB -0.318 62.732 63.200 -0.250 0.000 0.769 299 S HN 0.411 nan 8.310 nan 0.000 0.536 300 T N 1.349 115.702 114.554 -0.334 0.000 2.833 300 T HA -0.106 4.245 4.350 0.003 0.000 0.269 300 T C 1.309 175.966 174.700 -0.072 0.000 1.054 300 T CA 1.332 63.337 62.100 -0.157 0.000 1.135 300 T CB -0.190 68.624 68.868 -0.091 0.000 0.869 300 T HN 0.846 nan 8.240 nan 0.000 0.466 301 Y N -1.124 119.184 120.300 0.013 0.000 2.432 301 Y HA 0.483 5.034 4.550 0.003 0.000 0.252 301 Y C 1.950 177.870 175.900 0.032 0.000 1.097 301 Y CA 0.014 58.128 58.100 0.023 0.000 1.250 301 Y CB -0.290 38.163 38.460 -0.013 0.000 1.245 301 Y HN 0.116 nan 8.280 nan 0.000 0.522 302 S N -0.659 114.984 115.700 -0.095 0.000 2.540 302 S HA 0.210 4.681 4.470 0.003 0.000 0.218 302 S C 1.614 176.242 174.600 0.045 0.000 0.977 302 S CA -0.108 58.123 58.200 0.052 0.000 0.918 302 S CB 0.133 63.328 63.200 -0.007 0.000 0.806 302 S HN 0.284 nan 8.310 nan 0.000 0.496 303 R N 1.550 122.054 120.500 0.008 0.000 2.100 303 R HA 0.226 4.567 4.340 0.003 0.000 0.220 303 R C 0.320 176.658 176.300 0.063 0.000 1.091 303 R CA 1.112 57.222 56.100 0.017 0.000 0.986 303 R CB -0.128 30.160 30.300 -0.020 0.000 0.888 303 R HN 0.303 nan 8.270 nan 0.000 0.444 304 Q N 0.535 120.388 119.800 0.089 0.000 2.257 304 Q HA 0.097 4.439 4.340 0.003 0.000 0.255 304 Q C 0.011 176.092 176.000 0.135 0.000 0.920 304 Q CA -0.073 55.793 55.803 0.104 0.000 0.927 304 Q CB 1.689 30.494 28.738 0.112 0.000 1.229 304 Q HN 0.119 nan 8.270 nan 0.000 0.433 305 K N 2.247 122.719 120.400 0.119 0.000 2.209 305 K HA -0.144 4.178 4.320 0.003 0.000 0.204 305 K C 1.131 177.815 176.600 0.141 0.000 1.048 305 K CA 1.374 57.740 56.287 0.131 0.000 0.940 305 K CB 0.378 32.939 32.500 0.103 0.000 0.729 305 K HN 0.553 nan 8.250 nan 0.000 0.451 306 N N -0.929 117.856 118.700 0.142 0.000 2.392 306 N HA -0.092 4.650 4.740 0.003 0.000 0.177 306 N C -0.302 175.363 175.510 0.258 0.000 1.066 306 N CA 0.551 53.694 53.050 0.156 0.000 0.895 306 N CB 0.134 38.691 38.487 0.117 0.000 0.988 306 N HN 0.162 nan 8.380 nan 0.000 0.457 307 H N -1.577 117.591 119.070 0.164 0.000 3.085 307 H HA 0.560 5.118 4.556 0.003 0.000 0.356 307 H C 0.127 175.608 175.328 0.255 0.000 1.178 307 H CA 0.462 56.648 56.048 0.231 0.000 1.214 307 H CB 1.488 31.369 29.762 0.198 0.000 1.881 307 H HN 0.308 nan 8.280 nan 0.000 0.538 308 G N 2.204 110.969 108.800 -0.058 0.000 2.301 308 G HA2 -0.016 3.945 3.960 0.003 0.000 0.194 308 G HA3 -0.016 3.945 3.960 0.003 0.000 0.194 308 G C -1.409 173.547 174.900 0.093 0.000 1.266 308 G CA -0.299 44.814 45.100 0.022 0.000 1.210 308 G HN 0.629 nan 8.290 nan 0.000 0.524 309 M N 1.161 120.852 119.600 0.151 0.000 2.326 309 M HA 0.356 4.837 4.480 0.003 0.000 0.292 309 M C -0.472 175.930 176.300 0.170 0.000 1.081 309 M CA -0.753 54.601 55.300 0.090 0.000 0.919 309 M CB 2.204 34.735 32.600 -0.116 0.000 1.634 309 M HN 0.587 nan 8.290 nan 0.000 0.451 310 N N 1.423 120.188 118.700 0.108 0.000 2.518 310 N HA 0.073 4.815 4.740 0.003 0.000 0.266 310 N C 0.304 175.865 175.510 0.084 0.000 1.196 310 N CA 0.175 53.320 53.050 0.159 0.000 0.947 310 N CB 0.898 39.497 38.487 0.185 0.000 1.098 310 N HN 0.679 nan 8.380 nan 0.000 0.450 311 F N 4.690 124.573 119.950 -0.112 0.000 2.250 311 F HA -0.144 4.385 4.527 0.003 0.000 0.301 311 F C 2.283 177.809 175.800 -0.456 0.000 1.077 311 F CA 1.395 59.157 58.000 -0.397 0.000 1.348 311 F CB 0.021 38.538 39.000 -0.805 0.000 1.040 311 F HN 0.672 nan 8.300 nan 0.000 0.509 312 R N -0.673 119.639 120.500 -0.314 0.000 2.152 312 R HA -0.099 4.242 4.340 0.003 0.000 0.232 312 R C 1.919 178.001 176.300 -0.364 0.000 1.117 312 R CA 1.655 57.621 56.100 -0.223 0.000 0.981 312 R CB -1.456 28.951 30.300 0.178 0.000 0.870 312 R HN 0.295 nan 8.270 nan 0.000 0.451 313 V N 1.580 121.234 119.914 -0.433 0.000 2.358 313 V HA -0.205 3.916 4.120 0.003 0.000 0.246 313 V C 2.245 177.695 176.094 -1.074 0.000 1.047 313 V CA 1.578 63.431 62.300 -0.745 0.000 1.035 313 V CB -0.299 31.080 31.823 -0.740 0.000 0.658 313 V HN 0.185 nan 8.190 nan 0.000 0.452 314 I N -0.716 119.362 120.570 -0.820 0.000 2.315 314 I HA -0.203 3.968 4.170 0.003 0.000 0.248 314 I C 2.514 178.319 176.117 -0.520 0.000 1.117 314 I CA 1.366 62.334 61.300 -0.553 0.000 1.404 314 I CB -0.824 37.066 38.000 -0.183 0.000 1.071 314 I HN 0.300 nan 8.210 nan 0.000 0.419 315 C N 0.398 119.234 119.300 -0.774 0.000 2.413 315 C HA -0.197 4.265 4.460 0.003 0.000 0.276 315 C C 2.751 177.593 174.990 -0.246 0.000 1.248 315 C CA 0.895 59.570 59.018 -0.570 0.000 1.742 315 C CB -1.021 26.361 27.740 -0.596 0.000 2.017 315 C HN 0.458 nan 8.230 nan 0.000 0.481 316 K N -0.616 119.679 120.400 -0.176 0.000 2.001 316 K HA -0.147 4.175 4.320 0.003 0.000 0.208 316 K C 1.960 178.638 176.600 0.129 0.000 1.048 316 K CA 1.568 57.930 56.287 0.125 0.000 0.932 316 K CB -0.270 32.221 32.500 -0.015 0.000 0.715 316 K HN 0.515 nan 8.250 nan 0.000 0.437 317 W N 0.722 121.923 121.300 -0.164 0.000 2.342 317 W HA -0.103 4.561 4.660 0.006 0.000 0.297 317 W C 1.947 178.337 176.519 -0.216 0.000 1.213 317 W CA 0.710 57.904 57.345 -0.252 0.000 1.251 317 W CB -0.582 28.682 29.460 -0.327 0.000 1.136 317 W HN 0.111 nan 8.180 nan 0.000 0.526 318 M N -0.689 118.934 119.600 0.038 0.000 2.349 318 M HA -0.018 4.463 4.480 0.003 0.000 0.266 318 M C 2.055 178.318 176.300 -0.062 0.000 1.076 318 M CA 0.984 56.278 55.300 -0.010 0.000 1.126 318 M CB -1.235 31.349 32.600 -0.027 0.000 1.392 318 M HN 0.018 nan 8.290 nan 0.000 0.440 319 R N 0.217 120.646 120.500 -0.118 0.000 2.092 319 R HA -0.055 4.286 4.340 0.003 0.000 0.231 319 R C 2.021 178.237 176.300 -0.140 0.000 1.119 319 R CA 1.201 57.165 56.100 -0.227 0.000 0.970 319 R CB -0.061 29.922 30.300 -0.528 0.000 0.864 319 R HN 0.306 nan 8.270 nan 0.000 0.440 320 M N -0.303 119.261 119.600 -0.060 0.000 2.086 320 M HA -0.120 4.362 4.480 0.003 0.000 0.261 320 M C 2.463 178.787 176.300 0.042 0.000 1.067 320 M CA 1.923 57.161 55.300 -0.103 0.000 1.116 320 M CB -0.263 32.048 32.600 -0.482 0.000 1.348 320 M HN 0.212 nan 8.290 nan 0.000 0.407 321 A N -0.364 122.478 122.820 0.036 0.000 1.908 321 A HA 0.025 4.347 4.320 0.003 0.000 0.218 321 A C 1.870 179.501 177.584 0.079 0.000 1.181 321 A CA 1.864 53.961 52.037 0.101 0.000 0.627 321 A CB -0.922 18.113 19.000 0.058 0.000 0.818 321 A HN 0.707 nan 8.150 nan 0.000 0.445 322 G N -3.022 105.795 108.800 0.028 0.000 2.173 322 G HA2 -0.009 3.953 3.960 0.003 0.000 0.142 322 G HA3 -0.009 3.953 3.960 0.003 0.000 0.142 322 G C 0.079 174.977 174.900 -0.002 0.000 1.019 322 G CA -0.019 45.091 45.100 0.016 0.000 0.699 322 G HN 0.698 nan 8.290 nan 0.000 0.495 323 V N 0.981 120.884 119.914 -0.018 0.000 2.843 323 V HA 0.286 4.408 4.120 0.003 0.000 0.305 323 V C 1.110 177.179 176.094 -0.041 0.000 1.065 323 V CA 0.788 63.070 62.300 -0.030 0.000 1.116 323 V CB 1.368 33.170 31.823 -0.035 0.000 0.968 323 V HN 0.294 nan 8.190 nan 0.000 0.487 324 D N 1.042 121.426 120.400 -0.027 0.000 2.355 324 D HA 0.150 4.791 4.640 0.003 0.000 0.206 324 D C 0.402 176.783 176.300 0.135 0.000 1.010 324 D CA 0.812 54.831 54.000 0.032 0.000 0.875 324 D CB 0.260 41.093 40.800 0.056 0.000 0.966 324 D HN 0.690 nan 8.370 nan 0.000 0.512 325 H N -0.632 118.340 119.070 -0.164 0.000 2.851 325 H HA 0.573 5.130 4.556 0.003 0.000 0.372 325 H C -0.888 174.288 175.328 -0.253 0.000 1.158 325 H CA -0.724 55.212 56.048 -0.186 0.000 1.159 325 H CB 3.073 32.752 29.762 -0.137 0.000 1.757 325 H HN -0.128 nan 8.280 nan 0.000 0.546 326 I N 1.597 122.112 120.570 -0.090 0.000 2.752 326 I HA 0.160 4.332 4.170 0.003 0.000 0.295 326 I C -0.662 175.436 176.117 -0.032 0.000 1.219 326 I CA -0.645 60.610 61.300 -0.075 0.000 1.030 326 I CB 2.312 40.299 38.000 -0.021 0.000 1.259 326 I HN 0.664 nan 8.210 nan 0.000 0.423 327 H N 5.892 124.900 119.070 -0.103 0.000 2.848 327 H HA 0.264 4.821 4.556 0.002 0.000 0.317 327 H C 0.115 175.396 175.328 -0.078 0.000 1.046 327 H CA 0.443 56.433 56.048 -0.097 0.000 1.470 327 H CB 1.517 31.160 29.762 -0.197 0.000 1.483 327 H HN 0.686 nan 8.280 nan 0.000 0.548 328 A N 3.134 125.984 122.820 0.050 0.000 2.545 328 A HA 0.411 4.732 4.320 0.003 0.000 0.263 328 A C 0.981 178.728 177.584 0.272 0.000 1.202 328 A CA 0.286 52.419 52.037 0.160 0.000 0.959 328 A CB 0.465 19.443 19.000 -0.036 0.000 1.124 328 A HN 0.940 nan 8.150 nan 0.000 0.543 329 G N -0.589 108.299 108.800 0.147 0.000 2.663 329 G HA2 0.293 4.254 3.960 0.003 0.000 0.686 329 G HA3 0.293 4.254 3.960 0.003 0.000 0.686 329 G C -0.331 174.658 174.900 0.149 0.000 1.246 329 G CA -0.361 44.813 45.100 0.123 0.000 0.795 329 G HN 1.410 nan 8.290 nan 0.000 0.627 330 T N -1.279 113.291 114.554 0.028 0.000 2.856 330 T HA 0.671 5.023 4.350 0.003 0.000 0.283 330 T C 1.285 175.939 174.700 -0.076 0.000 1.008 330 T CA -0.015 62.072 62.100 -0.022 0.000 0.997 330 T CB 2.088 70.919 68.868 -0.062 0.000 0.992 330 T HN 1.143 nan 8.240 nan 0.000 0.454 331 V N 2.090 121.911 119.914 -0.155 0.000 2.379 331 V HA -0.081 4.040 4.120 0.003 0.000 0.245 331 V C 2.346 178.344 176.094 -0.160 0.000 1.044 331 V CA 1.748 63.887 62.300 -0.267 0.000 1.036 331 V CB -0.324 31.085 31.823 -0.690 0.000 0.664 331 V HN 0.922 nan 8.190 nan 0.000 0.453 332 V N -1.458 118.405 119.914 -0.085 0.000 3.499 332 V HA 0.558 4.679 4.120 0.003 0.000 0.308 332 V C 0.861 177.004 176.094 0.082 0.000 1.319 332 V CA 0.374 62.692 62.300 0.030 0.000 1.194 332 V CB -0.782 31.083 31.823 0.070 0.000 1.072 332 V HN 0.264 nan 8.190 nan 0.000 0.426 333 G N 1.380 110.150 108.800 -0.050 0.000 2.641 333 G HA2 0.372 4.334 3.960 0.003 0.000 0.239 333 G HA3 0.372 4.334 3.960 0.003 0.000 0.239 333 G C 0.615 175.165 174.900 -0.585 0.000 1.402 333 G CA -0.114 44.855 45.100 -0.220 0.000 1.046 333 G HN 0.462 nan 8.290 nan 0.000 0.565 334 K N -1.231 118.659 120.400 -0.850 0.000 2.400 334 K HA 0.210 4.532 4.320 0.003 0.000 0.194 334 K C 0.158 176.528 176.600 -0.383 0.000 1.033 334 K CA 0.097 55.821 56.287 -0.939 0.000 1.021 334 K CB 0.001 32.005 32.500 -0.826 0.000 0.808 334 K HN 0.059 nan 8.250 nan 0.000 0.505 335 L N 2.272 123.335 121.223 -0.267 0.000 2.334 335 L HA 0.306 4.647 4.340 0.003 0.000 0.272 335 L C -0.002 176.797 176.870 -0.118 0.000 1.020 335 L CA -0.843 53.894 54.840 -0.173 0.000 0.812 335 L CB 1.255 43.218 42.059 -0.160 0.000 1.264 335 L HN 0.158 nan 8.230 nan 0.000 0.439 336 E N 1.136 121.281 120.200 -0.091 0.000 2.529 336 E HA 0.349 4.700 4.350 0.003 0.000 0.259 336 E C -0.043 176.542 176.600 -0.024 0.000 0.966 336 E CA 0.520 56.893 56.400 -0.045 0.000 0.937 336 E CB 0.415 30.090 29.700 -0.042 0.000 0.923 336 E HN 0.701 nan 8.360 nan 0.000 0.468 337 G N 4.174 112.965 108.800 -0.015 0.000 2.718 337 G HA2 0.136 4.098 3.960 0.003 0.000 0.302 337 G HA3 0.136 4.098 3.960 0.003 0.000 0.302 337 G C -1.355 173.499 174.900 -0.077 0.000 2.393 337 G CA -0.615 44.475 45.100 -0.016 0.000 0.854 337 G HN 0.658 nan 8.290 nan 0.000 0.388 338 D N 3.649 124.007 120.400 -0.069 0.000 2.383 338 D HA 0.336 4.977 4.640 0.003 0.000 0.252 338 D C -0.019 176.176 176.300 -0.175 0.000 1.166 338 D CA -1.436 52.503 54.000 -0.101 0.000 0.879 338 D CB 1.897 42.661 40.800 -0.060 0.000 1.164 338 D HN 0.140 nan 8.370 nan 0.000 0.462 339 P HA -0.227 nan 4.420 nan 0.000 0.216 339 P C 1.456 178.658 177.300 -0.164 0.000 1.154 339 P CA 1.399 64.334 63.100 -0.274 0.000 0.865 339 P CB 0.151 31.693 31.700 -0.264 0.000 0.789 340 I N -1.011 119.489 120.570 -0.117 0.000 2.286 340 I HA -0.162 4.010 4.170 0.003 0.000 0.245 340 I C 2.565 178.574 176.117 -0.182 0.000 1.104 340 I CA 0.995 62.233 61.300 -0.104 0.000 1.397 340 I CB -0.532 37.434 38.000 -0.057 0.000 1.072 340 I HN -0.164 nan 8.210 nan 0.000 0.417 341 I N 0.664 121.092 120.570 -0.237 0.000 2.286 341 I HA -0.189 3.982 4.170 0.003 0.000 0.245 341 I C 2.565 178.178 176.117 -0.841 0.000 1.104 341 I CA 1.634 62.684 61.300 -0.418 0.000 1.397 341 I CB -1.485 36.344 38.000 -0.285 0.000 1.072 341 I HN 0.228 nan 8.210 nan 0.000 0.417 342 T N 0.519 114.709 114.554 -0.607 0.000 2.788 342 T HA -0.192 4.159 4.350 0.003 0.000 0.268 342 T C 2.076 176.671 174.700 -0.175 0.000 1.044 342 T CA 1.099 62.942 62.100 -0.428 0.000 1.139 342 T CB -0.244 68.536 68.868 -0.148 0.000 0.867 342 T HN 0.260 nan 8.240 nan 0.000 0.454 343 R N 0.466 120.853 120.500 -0.188 0.000 2.105 343 R HA -0.093 4.249 4.340 0.003 0.000 0.239 343 R C 2.722 179.025 176.300 0.006 0.000 1.135 343 R CA 1.533 57.585 56.100 -0.080 0.000 0.967 343 R CB -0.684 29.564 30.300 -0.087 0.000 0.861 343 R HN 0.467 nan 8.270 nan 0.000 0.442 344 G N 0.376 109.117 108.800 -0.098 0.000 2.440 344 G HA2 -0.247 3.714 3.960 0.003 0.000 0.218 344 G HA3 -0.247 3.714 3.960 0.003 0.000 0.218 344 G C 1.091 176.087 174.900 0.161 0.000 1.154 344 G CA 0.584 45.671 45.100 -0.022 0.000 0.767 344 G HN 0.217 nan 8.290 nan 0.000 0.552 345 F N 0.211 120.250 119.950 0.149 0.000 2.069 345 F HA 0.008 4.538 4.527 0.004 0.000 0.298 345 F C 2.501 178.365 175.800 0.106 0.000 1.113 345 F CA 0.134 58.213 58.000 0.131 0.000 1.214 345 F CB -1.437 37.727 39.000 0.273 0.000 0.978 345 F HN 0.109 nan 8.300 nan 0.000 0.474 346 Y N 0.529 120.957 120.300 0.212 0.000 2.165 346 Y HA -0.205 4.348 4.550 0.004 0.000 0.286 346 Y C 2.383 178.321 175.900 0.064 0.000 1.155 346 Y CA 1.431 59.596 58.100 0.108 0.000 1.164 346 Y CB -0.801 37.702 38.460 0.073 0.000 0.978 346 Y HN 0.035 nan 8.280 nan 0.000 0.513 347 K N -0.846 119.682 120.400 0.214 0.000 2.057 347 K HA -0.156 4.166 4.320 0.003 0.000 0.207 347 K C 2.010 178.692 176.600 0.136 0.000 1.049 347 K CA 1.878 58.249 56.287 0.139 0.000 0.931 347 K CB -0.474 32.093 32.500 0.111 0.000 0.714 347 K HN 0.234 nan 8.250 nan 0.000 0.440 348 T N 1.909 116.558 114.554 0.159 0.000 2.759 348 T HA -0.112 4.239 4.350 0.003 0.000 0.269 348 T C 1.819 176.550 174.700 0.053 0.000 1.042 348 T CA 1.118 63.342 62.100 0.206 0.000 1.140 348 T CB -0.106 68.862 68.868 0.166 0.000 0.864 348 T HN 0.122 nan 8.240 nan 0.000 0.455 349 L N -0.322 120.859 121.223 -0.069 0.000 2.162 349 L HA 0.081 4.423 4.340 0.003 0.000 0.205 349 L C 2.024 178.748 176.870 -0.243 0.000 1.086 349 L CA 0.490 55.198 54.840 -0.220 0.000 0.778 349 L CB -0.190 41.736 42.059 -0.221 0.000 0.928 349 L HN 0.197 nan 8.230 nan 0.000 0.446 350 L N -0.914 120.234 121.223 -0.125 0.000 2.408 350 L HA 0.197 4.538 4.340 0.003 0.000 0.215 350 L C 0.548 177.380 176.870 -0.063 0.000 1.081 350 L CA 0.647 55.432 54.840 -0.091 0.000 0.840 350 L CB -0.241 41.809 42.059 -0.014 0.000 1.002 350 L HN 0.044 nan 8.230 nan 0.000 0.468 351 L N 0.936 122.153 121.223 -0.010 0.000 2.375 351 L HA 0.285 4.627 4.340 0.003 0.000 0.271 351 L C -1.071 175.862 176.870 0.104 0.000 1.107 351 L CA -1.110 53.766 54.840 0.060 0.000 0.806 351 L CB 0.422 42.550 42.059 0.115 0.000 1.146 351 L HN -0.079 nan 8.230 nan 0.000 0.447 352 P HA -0.090 nan 4.420 nan 0.000 0.225 352 P C -0.210 177.245 177.300 0.258 0.000 1.156 352 P CA 0.810 64.013 63.100 0.170 0.000 0.787 352 P CB 0.561 32.318 31.700 0.096 0.000 0.802 353 K N -0.220 120.305 120.400 0.208 0.000 2.525 353 K HA 0.399 4.721 4.320 0.003 0.000 0.254 353 K C -1.732 174.943 176.600 0.125 0.000 0.934 353 K CA -0.837 55.534 56.287 0.141 0.000 0.802 353 K CB 1.567 34.113 32.500 0.077 0.000 1.295 353 K HN -0.252 nan 8.250 nan 0.000 0.433 354 L N 3.292 124.562 121.223 0.079 0.000 2.295 354 L HA 0.421 4.763 4.340 0.003 0.000 0.285 354 L C -0.218 176.670 176.870 0.029 0.000 1.035 354 L CA -0.068 54.812 54.840 0.066 0.000 0.806 354 L CB 1.467 43.559 42.059 0.054 0.000 1.214 354 L HN 0.638 nan 8.230 nan 0.000 0.426 355 E N 2.466 122.679 120.200 0.020 0.000 2.191 355 E HA 0.347 4.699 4.350 0.003 0.000 0.274 355 E C -0.462 176.122 176.600 -0.026 0.000 0.948 355 E CA -1.007 55.394 56.400 0.001 0.000 0.802 355 E CB 1.848 31.544 29.700 -0.006 0.000 1.137 355 E HN 0.322 nan 8.360 nan 0.000 0.397 356 R N 2.815 123.294 120.500 -0.035 0.000 2.502 356 R HA -0.015 4.326 4.340 0.003 0.000 0.292 356 R C -0.644 175.567 176.300 -0.148 0.000 0.998 356 R CA 0.426 56.471 56.100 -0.091 0.000 1.056 356 R CB 0.183 30.441 30.300 -0.070 0.000 0.939 356 R HN 0.398 nan 8.270 nan 0.000 0.411 357 N N 5.938 124.500 118.700 -0.229 0.000 2.629 357 N HA 0.039 4.780 4.740 0.003 0.000 0.277 357 N C 0.438 175.697 175.510 -0.417 0.000 1.188 357 N CA -0.463 52.435 53.050 -0.254 0.000 0.835 357 N CB 1.034 39.422 38.487 -0.165 0.000 1.420 357 N HN 0.461 nan 8.380 nan 0.000 0.542 358 L N 2.191 123.084 121.223 -0.551 0.000 2.131 358 L HA -0.079 4.263 4.340 0.003 0.000 0.210 358 L C 2.094 178.623 176.870 -0.569 0.000 1.092 358 L CA 1.507 55.810 54.840 -0.896 0.000 0.759 358 L CB -0.789 40.483 42.059 -1.311 0.000 0.903 358 L HN 0.651 nan 8.230 nan 0.000 0.435 359 Q N -0.188 119.438 119.800 -0.291 0.000 2.119 359 Q HA -0.185 4.157 4.340 0.003 0.000 0.201 359 Q C 1.765 177.704 176.000 -0.102 0.000 0.972 359 Q CA 1.238 56.988 55.803 -0.089 0.000 0.847 359 Q CB 0.045 28.750 28.738 -0.054 0.000 0.903 359 Q HN 0.619 nan 8.270 nan 0.000 0.433 360 E N -0.890 119.208 120.200 -0.170 0.000 2.435 360 E HA 0.035 4.386 4.350 0.003 0.000 0.195 360 E C 0.810 177.304 176.600 -0.177 0.000 1.029 360 E CA 0.351 56.658 56.400 -0.155 0.000 0.865 360 E CB 0.372 29.990 29.700 -0.137 0.000 0.833 360 E HN 0.499 nan 8.360 nan 0.000 0.510 361 G N 1.339 109.951 108.800 -0.313 0.000 2.141 361 G HA2 -0.244 3.717 3.960 0.003 0.000 0.242 361 G HA3 -0.244 3.717 3.960 0.003 0.000 0.242 361 G C -0.097 174.537 174.900 -0.444 0.000 0.982 361 G CA -0.297 44.558 45.100 -0.408 0.000 0.662 361 G HN 0.101 nan 8.290 nan 0.000 0.527 362 L N 1.170 122.154 121.223 -0.399 0.000 2.356 362 L HA 0.580 4.922 4.340 0.003 0.000 0.282 362 L C 1.166 177.814 176.870 -0.370 0.000 1.132 362 L CA -0.277 54.431 54.840 -0.221 0.000 0.923 362 L CB -0.264 41.723 42.059 -0.121 0.000 1.278 362 L HN 0.143 nan 8.230 nan 0.000 0.436 363 F N 2.343 122.132 119.950 -0.268 0.000 2.780 363 F HA 0.137 4.665 4.527 0.002 0.000 0.299 363 F C 0.404 175.876 175.800 -0.547 0.000 1.146 363 F CA 0.255 57.959 58.000 -0.493 0.000 1.428 363 F CB -0.095 38.428 39.000 -0.796 0.000 1.115 363 F HN 0.183 nan 8.300 nan 0.000 0.583 364 F N -0.801 119.213 119.950 0.107 0.000 2.599 364 F HA 0.322 4.851 4.527 0.004 0.000 0.311 364 F C -0.119 175.683 175.800 0.003 0.000 1.076 364 F CA -1.791 56.256 58.000 0.079 0.000 0.937 364 F CB 0.860 39.903 39.000 0.072 0.000 1.282 364 F HN -0.346 nan 8.300 nan 0.000 0.460 365 D N 2.448 122.970 120.400 0.204 0.000 2.302 365 D HA 0.410 5.052 4.640 0.003 0.000 0.248 365 D C -0.641 175.681 176.300 0.037 0.000 1.094 365 D CA 0.226 54.275 54.000 0.081 0.000 0.897 365 D CB 1.822 42.654 40.800 0.055 0.000 1.200 365 D HN 0.453 nan 8.370 nan 0.000 0.429 366 M N 1.562 121.135 119.600 -0.046 0.000 2.284 366 M HA 0.104 4.586 4.480 0.003 0.000 0.281 366 M C -1.484 174.698 176.300 -0.196 0.000 1.083 366 M CA -0.646 54.552 55.300 -0.169 0.000 0.965 366 M CB 2.365 34.783 32.600 -0.304 0.000 1.717 366 M HN 0.106 nan 8.290 nan 0.000 0.479 367 E N 2.568 122.671 120.200 -0.162 0.000 2.301 367 E HA 0.105 4.457 4.350 0.003 0.000 0.275 367 E C -0.682 175.843 176.600 -0.126 0.000 1.030 367 E CA 0.074 56.428 56.400 -0.075 0.000 0.852 367 E CB 1.126 30.814 29.700 -0.019 0.000 1.060 367 E HN 0.795 nan 8.360 nan 0.000 0.401 368 W N 0.910 122.208 121.300 -0.004 0.000 3.400 368 W HA 0.203 4.862 4.660 -0.001 0.000 0.347 368 W C 0.936 177.449 176.519 -0.010 0.000 1.218 368 W CA 0.380 57.716 57.345 -0.015 0.000 1.837 368 W CB 0.174 29.622 29.460 -0.020 0.000 1.067 368 W HN 0.795 nan 8.180 nan 0.000 0.701 369 A N 0.257 123.189 122.820 0.188 0.000 2.771 369 A HA -0.338 3.984 4.320 0.003 0.000 0.294 369 A C 1.292 178.953 177.584 0.127 0.000 1.500 369 A CA 1.194 53.310 52.037 0.133 0.000 0.829 369 A CB -1.944 17.128 19.000 0.120 0.000 0.998 369 A HN 0.655 nan 8.150 nan 0.000 0.526 370 S N -3.023 112.756 115.700 0.133 0.000 3.445 370 S HA -0.223 4.249 4.470 0.003 0.000 0.319 370 S C 0.391 175.030 174.600 0.064 0.000 1.209 370 S CA 1.192 59.444 58.200 0.087 0.000 0.934 370 S CB -1.928 61.308 63.200 0.060 0.000 0.999 370 S HN 1.090 nan 8.310 nan 0.000 0.582 371 L N 1.096 122.372 121.223 0.088 0.000 2.426 371 L HA 0.246 4.588 4.340 0.003 0.000 0.271 371 L C 1.364 178.190 176.870 -0.074 0.000 1.169 371 L CA -0.133 54.721 54.840 0.022 0.000 0.836 371 L CB 0.257 42.344 42.059 0.046 0.000 1.112 371 L HN 0.241 nan 8.230 nan 0.000 0.465 372 R N 1.690 122.142 120.500 -0.080 0.000 2.827 372 R HA 0.102 4.443 4.340 0.003 0.000 0.269 372 R C -0.288 175.899 176.300 -0.188 0.000 1.048 372 R CA -0.169 55.871 56.100 -0.100 0.000 1.173 372 R CB 0.365 30.628 30.300 -0.062 0.000 1.070 372 R HN 0.472 nan 8.270 nan 0.000 0.498 373 K N 0.737 121.041 120.400 -0.161 0.000 2.218 373 K HA 0.212 4.533 4.320 0.003 0.000 0.276 373 K C -0.601 175.889 176.600 -0.183 0.000 1.022 373 K CA -0.490 55.674 56.287 -0.205 0.000 0.946 373 K CB 1.326 33.744 32.500 -0.137 0.000 1.000 373 K HN 0.158 nan 8.250 nan 0.000 0.468 374 V N 3.673 123.450 119.914 -0.227 0.000 2.509 374 V HA 0.133 4.255 4.120 0.003 0.000 0.284 374 V C -0.041 175.945 176.094 -0.180 0.000 1.047 374 V CA -0.670 61.520 62.300 -0.184 0.000 0.952 374 V CB 1.292 32.989 31.823 -0.210 0.000 0.988 374 V HN 0.712 nan 8.190 nan 0.000 0.469 375 M N 9.974 129.467 119.600 -0.179 0.000 2.143 375 M HA 0.377 4.858 4.480 0.003 0.000 0.348 375 M C -2.362 173.776 176.300 -0.270 0.000 1.375 375 M CA -1.836 53.315 55.300 -0.249 0.000 1.124 375 M CB 0.842 33.192 32.600 -0.416 0.000 1.669 375 M HN 0.337 nan 8.290 nan 0.000 0.469 376 P HA 0.101 nan 4.420 nan 0.000 0.271 376 P C -1.195 175.969 177.300 -0.225 0.000 1.216 376 P CA -0.208 62.682 63.100 -0.351 0.000 0.776 376 P CB 0.725 31.961 31.700 -0.774 0.000 0.881 377 V N 2.666 122.465 119.914 -0.192 0.000 2.448 377 V HA 0.560 4.682 4.120 0.003 0.000 0.295 377 V C 0.298 176.316 176.094 -0.126 0.000 1.025 377 V CA -0.736 61.456 62.300 -0.179 0.000 0.859 377 V CB 1.506 33.141 31.823 -0.312 0.000 0.988 377 V HN 0.719 nan 8.190 nan 0.000 0.431 378 A N 3.725 126.515 122.820 -0.050 0.000 2.273 378 A HA 0.855 5.176 4.320 0.003 0.000 0.315 378 A C -0.190 177.339 177.584 -0.093 0.000 1.256 378 A CA -0.343 51.695 52.037 0.001 0.000 0.851 378 A CB 1.270 20.304 19.000 0.058 0.000 1.172 378 A HN 0.833 nan 8.150 nan 0.000 0.508 379 S N 1.637 117.312 115.700 -0.042 0.000 2.550 379 S HA 0.805 5.277 4.470 0.003 0.000 0.270 379 S C -0.496 174.074 174.600 -0.050 0.000 1.145 379 S CA 0.421 58.592 58.200 -0.048 0.000 0.852 379 S CB 1.502 64.771 63.200 0.115 0.000 1.119 379 S HN 2.633 nan 8.310 nan 0.000 0.465 380 G N 1.309 110.049 108.800 -0.099 0.000 3.435 380 G HA2 0.439 4.401 3.960 0.003 0.000 0.683 380 G HA3 0.439 4.401 3.960 0.003 0.000 0.683 380 G C 0.860 175.642 174.900 -0.198 0.000 1.189 380 G CA 0.276 45.301 45.100 -0.126 0.000 1.069 380 G HN 2.164 nan 8.290 nan 0.000 0.508 381 G N 0.542 109.238 108.800 -0.173 0.000 2.258 381 G HA2 -0.022 3.940 3.960 0.003 0.000 0.274 381 G HA3 -0.022 3.940 3.960 0.003 0.000 0.274 381 G C 0.697 175.598 174.900 0.002 0.000 1.021 381 G CA 1.294 46.294 45.100 -0.166 0.000 0.798 381 G HN 2.294 nan 8.290 nan 0.000 0.507 382 I N -2.534 118.022 120.570 -0.024 0.000 2.707 382 I HA 0.967 5.138 4.170 0.003 0.000 0.309 382 I C 0.094 176.356 176.117 0.241 0.000 1.001 382 I CA -1.418 59.911 61.300 0.049 0.000 1.129 382 I CB 1.863 39.781 38.000 -0.138 0.000 1.308 382 I HN 0.362 nan 8.210 nan 0.000 0.466 383 H N 1.869 121.093 119.070 0.257 0.000 3.037 383 H HA 0.787 5.344 4.556 0.003 0.000 0.355 383 H C -0.932 174.538 175.328 0.237 0.000 1.263 383 H CA -0.924 55.225 56.048 0.169 0.000 1.129 383 H CB 0.926 30.577 29.762 -0.185 0.000 1.861 383 H HN 0.947 nan 8.280 nan 0.000 0.546 384 A N 0.592 123.485 122.820 0.121 0.000 2.520 384 A HA 0.451 4.773 4.320 0.003 0.000 0.235 384 A C 1.591 179.310 177.584 0.224 0.000 1.065 384 A CA 1.053 53.141 52.037 0.085 0.000 0.764 384 A CB -1.141 17.887 19.000 0.046 0.000 1.002 384 A HN 1.918 nan 8.150 nan 0.000 0.502 385 G N 0.560 109.469 108.800 0.181 0.000 2.493 385 G HA2 -0.250 3.711 3.960 0.003 0.000 0.206 385 G HA3 -0.250 3.711 3.960 0.003 0.000 0.206 385 G C 0.860 175.873 174.900 0.188 0.000 1.109 385 G CA 0.544 45.781 45.100 0.227 0.000 0.689 385 G HN 0.713 nan 8.290 nan 0.000 0.516 386 Q N -0.169 119.603 119.800 -0.046 0.000 2.451 386 Q HA 0.327 4.669 4.340 0.003 0.000 0.206 386 Q C 2.317 178.315 176.000 -0.004 0.000 0.947 386 Q CA 0.765 56.518 55.803 -0.084 0.000 0.937 386 Q CB -0.034 28.600 28.738 -0.174 0.000 1.025 386 Q HN 0.530 nan 8.270 nan 0.000 0.511 387 M N 0.918 120.604 119.600 0.144 0.000 2.113 387 M HA -0.284 4.197 4.480 0.003 0.000 0.255 387 M C 1.868 178.284 176.300 0.195 0.000 1.073 387 M CA 2.400 57.810 55.300 0.184 0.000 1.091 387 M CB -0.511 32.199 32.600 0.182 0.000 1.309 387 M HN 0.477 nan 8.290 nan 0.000 0.407 388 H N -1.160 117.995 119.070 0.141 0.000 2.387 388 H HA -0.168 4.389 4.556 0.003 0.000 0.299 388 H C 1.689 177.142 175.328 0.207 0.000 1.099 388 H CA 1.651 57.828 56.048 0.214 0.000 1.315 388 H CB -0.871 28.984 29.762 0.155 0.000 1.380 388 H HN 0.682 nan 8.280 nan 0.000 0.513 389 Q N 1.129 120.738 119.800 -0.319 0.000 2.354 389 Q HA 0.016 4.357 4.340 0.003 0.000 0.203 389 Q C 2.183 178.235 176.000 0.086 0.000 0.933 389 Q CA 0.655 56.365 55.803 -0.155 0.000 0.901 389 Q CB -0.054 28.581 28.738 -0.173 0.000 1.007 389 Q HN 0.532 nan 8.270 nan 0.000 0.495 390 L N 0.602 121.882 121.223 0.094 0.000 2.017 390 L HA -0.180 4.162 4.340 0.003 0.000 0.208 390 L C 2.462 179.404 176.870 0.121 0.000 1.073 390 L CA 0.850 55.765 54.840 0.125 0.000 0.745 390 L CB -0.496 41.629 42.059 0.109 0.000 0.894 390 L HN 0.189 nan 8.230 nan 0.000 0.432 391 I N -0.568 120.086 120.570 0.141 0.000 2.208 391 I HA -0.340 3.831 4.170 0.003 0.000 0.245 391 I C 2.573 178.801 176.117 0.185 0.000 1.097 391 I CA 1.690 63.061 61.300 0.119 0.000 1.363 391 I CB -1.583 36.437 38.000 0.034 0.000 1.051 391 I HN 0.448 nan 8.210 nan 0.000 0.413 392 H N 0.103 119.286 119.070 0.188 0.000 2.353 392 H HA -0.215 4.343 4.556 0.003 0.000 0.300 392 H C 2.091 177.338 175.328 -0.136 0.000 1.090 392 H CA 1.965 58.026 56.048 0.022 0.000 1.327 392 H CB 0.121 29.723 29.762 -0.265 0.000 1.383 392 H HN 0.258 nan 8.280 nan 0.000 0.508 393 Y N 0.001 120.208 120.300 -0.154 0.000 2.436 393 Y HA 0.066 4.618 4.550 0.002 0.000 0.288 393 Y C 2.525 178.218 175.900 -0.345 0.000 1.112 393 Y CA 0.430 58.360 58.100 -0.283 0.000 1.220 393 Y CB 0.268 38.620 38.460 -0.180 0.000 1.073 393 Y HN 0.095 nan 8.280 nan 0.000 0.552 394 L N -1.859 119.296 121.223 -0.113 0.000 2.515 394 L HA 0.411 4.752 4.340 0.003 0.000 0.223 394 L C 1.281 178.117 176.870 -0.057 0.000 1.079 394 L CA 0.386 55.067 54.840 -0.264 0.000 0.857 394 L CB -0.409 41.589 42.059 -0.103 0.000 1.050 394 L HN 0.266 nan 8.230 nan 0.000 0.476 395 G N 1.019 109.813 108.800 -0.010 0.000 2.632 395 G HA2 -0.319 3.642 3.960 0.003 0.000 0.224 395 G HA3 -0.319 3.642 3.960 0.003 0.000 0.224 395 G C 0.336 175.266 174.900 0.049 0.000 1.341 395 G CA 0.357 45.473 45.100 0.027 0.000 0.880 395 G HN 0.236 nan 8.290 nan 0.000 0.566 396 E N -0.439 119.789 120.200 0.047 0.000 2.102 396 E HA 0.017 4.368 4.350 0.003 0.000 0.190 396 E C 0.052 176.685 176.600 0.056 0.000 0.971 396 E CA 0.664 57.089 56.400 0.042 0.000 0.821 396 E CB 0.070 29.789 29.700 0.031 0.000 0.777 396 E HN 0.422 nan 8.360 nan 0.000 0.460 397 D N 1.468 121.909 120.400 0.067 0.000 2.468 397 D HA 0.179 4.821 4.640 0.003 0.000 0.218 397 D C -0.836 175.500 176.300 0.060 0.000 1.155 397 D CA 0.136 54.165 54.000 0.048 0.000 0.924 397 D CB 1.386 42.205 40.800 0.031 0.000 1.029 397 D HN -0.060 nan 8.370 nan 0.000 0.515 398 V N 1.610 121.555 119.914 0.052 0.000 3.167 398 V HA 0.262 4.383 4.120 0.003 0.000 0.293 398 V C -1.531 174.582 176.094 0.031 0.000 1.379 398 V CA -0.688 61.646 62.300 0.057 0.000 1.019 398 V CB 2.548 34.487 31.823 0.194 0.000 1.115 398 V HN 0.085 nan 8.190 nan 0.000 0.442 399 V N 6.345 126.260 119.914 0.003 0.000 2.350 399 V HA 0.489 4.610 4.120 0.003 0.000 0.276 399 V C -0.450 175.661 176.094 0.028 0.000 1.028 399 V CA -0.602 61.733 62.300 0.059 0.000 0.860 399 V CB 1.233 33.118 31.823 0.103 0.000 0.990 399 V HN 0.612 nan 8.190 nan 0.000 0.453 400 L N 5.805 127.049 121.223 0.034 0.000 2.260 400 L HA 0.443 4.785 4.340 0.003 0.000 0.289 400 L C 0.266 177.025 176.870 -0.184 0.000 1.057 400 L CA 0.262 55.040 54.840 -0.105 0.000 0.811 400 L CB 0.998 43.058 42.059 0.002 0.000 1.184 400 L HN 0.667 nan 8.230 nan 0.000 0.429 401 Q N 4.291 123.896 119.800 -0.325 0.000 2.333 401 Q HA 0.441 4.782 4.340 0.003 0.000 0.265 401 Q C -1.337 174.428 176.000 -0.392 0.000 0.989 401 Q CA -0.262 55.410 55.803 -0.218 0.000 0.842 401 Q CB 1.617 30.302 28.738 -0.088 0.000 1.262 401 Q HN 0.356 nan 8.270 nan 0.000 0.451 402 F N 1.203 121.154 119.950 0.001 0.000 2.359 402 F HA 0.329 4.857 4.527 0.003 0.000 0.370 402 F C 1.050 176.837 175.800 -0.021 0.000 1.077 402 F CA -0.670 57.318 58.000 -0.020 0.000 1.136 402 F CB 1.083 40.072 39.000 -0.018 0.000 1.387 402 F HN 0.737 nan 8.300 nan 0.000 0.468 403 G N 1.613 110.468 108.800 0.092 0.000 2.551 403 G HA2 -0.028 3.933 3.960 0.003 0.000 0.214 403 G HA3 -0.028 3.933 3.960 0.003 0.000 0.214 403 G C 1.791 176.735 174.900 0.073 0.000 1.250 403 G CA 0.692 45.829 45.100 0.062 0.000 0.825 403 G HN 0.728 nan 8.290 nan 0.000 0.549 404 G N 0.677 109.506 108.800 0.048 0.000 2.422 404 G HA2 0.063 4.025 3.960 0.003 0.000 0.218 404 G HA3 0.063 4.025 3.960 0.003 0.000 0.218 404 G C 1.745 176.655 174.900 0.016 0.000 1.146 404 G CA 1.347 46.479 45.100 0.054 0.000 0.769 404 G HN 0.688 nan 8.290 nan 0.000 0.547 405 G N -0.556 108.194 108.800 -0.083 0.000 2.535 405 G HA2 0.049 4.011 3.960 0.003 0.000 0.218 405 G HA3 0.049 4.011 3.960 0.003 0.000 0.218 405 G C 1.514 176.450 174.900 0.061 0.000 1.122 405 G CA 1.703 46.666 45.100 -0.228 0.000 0.769 405 G HN 0.433 nan 8.290 nan 0.000 0.549 406 T N 0.198 114.841 114.554 0.149 0.000 3.205 406 T HA 0.152 4.504 4.350 0.003 0.000 0.238 406 T C 2.315 177.131 174.700 0.193 0.000 0.974 406 T CA 0.028 62.215 62.100 0.146 0.000 1.246 406 T CB -0.025 68.900 68.868 0.095 0.000 1.007 406 T HN 0.135 nan 8.240 nan 0.000 0.414 407 I N 1.802 122.462 120.570 0.149 0.000 2.454 407 I HA -0.031 4.141 4.170 0.003 0.000 0.254 407 I C 2.518 178.750 176.117 0.190 0.000 1.156 407 I CA 1.078 62.456 61.300 0.129 0.000 1.433 407 I CB -0.353 37.689 38.000 0.070 0.000 1.082 407 I HN 0.325 nan 8.210 nan 0.000 0.432 408 G N -0.701 108.273 108.800 0.291 0.000 2.848 408 G HA2 -0.145 3.817 3.960 0.003 0.000 0.208 408 G HA3 -0.145 3.817 3.960 0.003 0.000 0.208 408 G C 0.707 175.804 174.900 0.328 0.000 1.152 408 G CA -0.115 45.196 45.100 0.351 0.000 0.789 408 G HN 0.360 nan 8.290 nan 0.000 0.531 409 H N 1.759 120.978 119.070 0.248 0.000 2.886 409 H HA 0.068 4.626 4.556 0.003 0.000 0.329 409 H C -0.954 174.365 175.328 -0.015 0.000 1.044 409 H CA -1.110 54.982 56.048 0.073 0.000 1.456 409 H CB 1.971 31.802 29.762 0.114 0.000 1.464 409 H HN 0.055 nan 8.280 nan 0.000 0.573 410 P HA -0.120 nan 4.420 nan 0.000 0.217 410 P C 0.438 177.732 177.300 -0.010 0.000 1.150 410 P CA 0.956 63.975 63.100 -0.136 0.000 0.832 410 P CB 0.453 32.012 31.700 -0.234 0.000 0.787 411 D N -0.048 120.410 120.400 0.096 0.000 2.324 411 D HA 0.261 4.903 4.640 0.003 0.000 0.235 411 D C 1.231 177.611 176.300 0.133 0.000 1.095 411 D CA 0.738 54.819 54.000 0.136 0.000 0.871 411 D CB 0.041 40.943 40.800 0.171 0.000 0.906 411 D HN 0.242 nan 8.370 nan 0.000 0.522 412 G N 0.223 109.107 108.800 0.140 0.000 2.555 412 G HA2 -0.195 3.766 3.960 0.003 0.000 0.686 412 G HA3 -0.195 3.766 3.960 0.003 0.000 0.686 412 G C 0.687 175.619 174.900 0.052 0.000 1.275 412 G CA -0.647 44.497 45.100 0.073 0.000 0.871 412 G HN 0.115 nan 8.290 nan 0.000 0.603 413 I N 0.346 120.928 120.570 0.019 0.000 2.252 413 I HA -0.173 3.999 4.170 0.003 0.000 0.245 413 I C 2.979 179.060 176.117 -0.061 0.000 1.102 413 I CA 1.789 63.087 61.300 -0.004 0.000 1.385 413 I CB -0.317 37.679 38.000 -0.007 0.000 1.064 413 I HN 0.668 nan 8.210 nan 0.000 0.414 414 Q N 0.756 120.508 119.800 -0.080 0.000 2.061 414 Q HA -0.229 4.112 4.340 0.003 0.000 0.204 414 Q C 2.502 178.417 176.000 -0.141 0.000 0.984 414 Q CA 1.927 57.662 55.803 -0.113 0.000 0.846 414 Q CB -0.293 28.380 28.738 -0.109 0.000 0.902 414 Q HN 0.595 nan 8.270 nan 0.000 0.421 415 A N 0.711 123.434 122.820 -0.162 0.000 1.940 415 A HA -0.134 4.187 4.320 0.003 0.000 0.219 415 A C 2.232 179.487 177.584 -0.549 0.000 1.176 415 A CA 1.695 53.559 52.037 -0.289 0.000 0.631 415 A CB -1.077 17.785 19.000 -0.232 0.000 0.814 415 A HN 0.508 nan 8.150 nan 0.000 0.446 416 G N -0.567 107.942 108.800 -0.485 0.000 2.421 416 G HA2 0.021 3.983 3.960 0.003 0.000 0.216 416 G HA3 0.021 3.983 3.960 0.003 0.000 0.216 416 G C 1.760 176.551 174.900 -0.182 0.000 1.171 416 G CA 1.414 46.316 45.100 -0.331 0.000 0.775 416 G HN 0.778 nan 8.290 nan 0.000 0.543 417 A N 0.428 123.165 122.820 -0.138 0.000 1.877 417 A HA -0.023 4.298 4.320 0.003 0.000 0.216 417 A C 2.546 180.058 177.584 -0.121 0.000 1.186 417 A CA 2.516 54.491 52.037 -0.104 0.000 0.620 417 A CB -1.061 17.889 19.000 -0.083 0.000 0.822 417 A HN 0.298 nan 8.150 nan 0.000 0.443 418 T N 0.573 115.047 114.554 -0.133 0.000 2.684 418 T HA -0.085 4.267 4.350 0.003 0.000 0.267 418 T C 2.221 176.857 174.700 -0.107 0.000 1.036 418 T CA 1.770 63.804 62.100 -0.110 0.000 1.148 418 T CB -0.586 68.218 68.868 -0.106 0.000 0.863 418 T HN 0.625 nan 8.240 nan 0.000 0.436 419 A N 2.646 125.385 122.820 -0.135 0.000 1.892 419 A HA -0.222 4.100 4.320 0.003 0.000 0.218 419 A C 2.291 179.810 177.584 -0.108 0.000 1.188 419 A CA 1.772 53.758 52.037 -0.086 0.000 0.631 419 A CB -0.688 18.283 19.000 -0.050 0.000 0.822 419 A HN 0.426 nan 8.150 nan 0.000 0.447 420 N N -0.756 117.828 118.700 -0.193 0.000 2.142 420 N HA -0.143 4.598 4.740 0.003 0.000 0.186 420 N C 1.882 177.289 175.510 -0.173 0.000 1.023 420 N CA 1.569 54.422 53.050 -0.330 0.000 0.852 420 N CB -0.420 37.733 38.487 -0.556 0.000 0.998 420 N HN 0.503 nan 8.380 nan 0.000 0.424 421 R N 1.211 121.647 120.500 -0.107 0.000 2.073 421 R HA 0.023 4.365 4.340 0.003 0.000 0.234 421 R C 2.001 178.277 176.300 -0.040 0.000 1.134 421 R CA 0.928 56.995 56.100 -0.055 0.000 0.952 421 R CB -0.702 29.566 30.300 -0.053 0.000 0.850 421 R HN -0.024 nan 8.270 nan 0.000 0.433 422 V N 0.814 120.702 119.914 -0.044 0.000 2.343 422 V HA -0.189 3.933 4.120 0.003 0.000 0.247 422 V C 2.354 178.439 176.094 -0.015 0.000 1.051 422 V CA 1.885 64.169 62.300 -0.026 0.000 1.036 422 V CB -0.946 30.862 31.823 -0.025 0.000 0.654 422 V HN 0.542 nan 8.190 nan 0.000 0.451 423 A N -0.099 122.709 122.820 -0.020 0.000 1.908 423 A HA -0.234 4.088 4.320 0.003 0.000 0.218 423 A C 2.186 179.780 177.584 0.016 0.000 1.181 423 A CA 2.283 54.321 52.037 0.002 0.000 0.627 423 A CB -0.616 18.379 19.000 -0.008 0.000 0.818 423 A HN 0.464 nan 8.150 nan 0.000 0.445 424 L N 0.000 121.229 121.223 0.009 0.000 1.994 424 L HA -0.176 4.166 4.340 0.003 0.000 0.208 424 L C 2.287 179.165 176.870 0.012 0.000 1.071 424 L CA 2.581 57.440 54.840 0.031 0.000 0.745 424 L CB -0.671 41.415 42.059 0.045 0.000 0.892 424 L HN 0.527 nan 8.230 nan 0.000 0.431 425 E N -0.417 119.784 120.200 0.002 0.000 2.077 425 E HA -0.230 4.121 4.350 0.003 0.000 0.193 425 E C 2.150 178.746 176.600 -0.007 0.000 0.989 425 E CA 1.128 57.525 56.400 -0.004 0.000 0.800 425 E CB -0.354 29.342 29.700 -0.006 0.000 0.746 425 E HN 0.673 nan 8.360 nan 0.000 0.452 426 A N 0.992 123.811 122.820 -0.002 0.000 1.940 426 A HA -0.220 4.102 4.320 0.003 0.000 0.219 426 A C 2.098 179.681 177.584 -0.001 0.000 1.176 426 A CA 1.542 53.580 52.037 0.001 0.000 0.631 426 A CB -0.366 18.639 19.000 0.008 0.000 0.814 426 A HN 0.161 nan 8.150 nan 0.000 0.446 427 M N 0.240 119.841 119.600 0.002 0.000 2.099 427 M HA -0.044 4.438 4.480 0.003 0.000 0.262 427 M C 1.927 178.169 176.300 -0.097 0.000 1.067 427 M CA 1.841 57.133 55.300 -0.012 0.000 1.124 427 M CB -0.687 31.929 32.600 0.025 0.000 1.353 427 M HN 0.566 nan 8.290 nan 0.000 0.410 428 I N -2.368 118.149 120.570 -0.090 0.000 2.761 428 I HA -0.091 4.081 4.170 0.003 0.000 0.261 428 I C 1.920 177.985 176.117 -0.086 0.000 1.198 428 I CA 0.915 62.139 61.300 -0.128 0.000 1.482 428 I CB -0.691 37.261 38.000 -0.079 0.000 1.100 428 I HN 0.262 nan 8.210 nan 0.000 0.445 429 L N 1.791 122.985 121.223 -0.047 0.000 2.017 429 L HA -0.135 4.207 4.340 0.003 0.000 0.208 429 L C 2.713 179.568 176.870 -0.024 0.000 1.073 429 L CA 2.463 57.287 54.840 -0.026 0.000 0.745 429 L CB -1.104 40.948 42.059 -0.012 0.000 0.894 429 L HN 0.448 nan 8.230 nan 0.000 0.432 430 A N 0.160 122.967 122.820 -0.022 0.000 1.902 430 A HA -0.263 4.058 4.320 0.003 0.000 0.217 430 A C 2.459 180.044 177.584 0.002 0.000 1.181 430 A CA 1.727 53.767 52.037 0.005 0.000 0.623 430 A CB -0.699 18.322 19.000 0.034 0.000 0.818 430 A HN 0.512 nan 8.150 nan 0.000 0.443 431 R N -0.229 120.210 120.500 -0.101 0.000 2.080 431 R HA -0.207 4.135 4.340 0.003 0.000 0.236 431 R C 1.673 177.949 176.300 -0.039 0.000 1.137 431 R CA 2.048 58.055 56.100 -0.155 0.000 0.943 431 R CB -0.428 29.589 30.300 -0.472 0.000 0.846 431 R HN 0.506 nan 8.270 nan 0.000 0.431 432 N N 0.967 119.639 118.700 -0.047 0.000 2.289 432 N HA -0.134 4.608 4.740 0.003 0.000 0.184 432 N C 0.874 176.386 175.510 0.004 0.000 1.016 432 N CA 1.194 54.234 53.050 -0.016 0.000 0.872 432 N CB -0.079 38.397 38.487 -0.018 0.000 0.973 432 N HN 0.442 nan 8.380 nan 0.000 0.433 433 E N 0.496 120.701 120.200 0.009 0.000 2.512 433 E HA 0.069 4.421 4.350 0.003 0.000 0.195 433 E C -0.289 176.329 176.600 0.031 0.000 1.083 433 E CA -0.127 56.284 56.400 0.018 0.000 0.873 433 E CB -0.139 29.571 29.700 0.017 0.000 0.897 433 E HN 0.242 nan 8.360 nan 0.000 0.514 434 N N 1.393 120.121 118.700 0.046 0.000 2.747 434 N HA -0.174 4.568 4.740 0.003 0.000 0.249 434 N C -0.690 174.863 175.510 0.072 0.000 1.107 434 N CA 0.728 53.816 53.050 0.063 0.000 0.707 434 N CB -0.705 37.807 38.487 0.041 0.000 1.054 434 N HN 0.251 nan 8.380 nan 0.000 0.555 435 R N 0.628 121.184 120.500 0.092 0.000 2.459 435 R HA 0.135 4.476 4.340 0.003 0.000 0.281 435 R C 0.267 176.645 176.300 0.130 0.000 1.050 435 R CA -0.569 55.584 56.100 0.088 0.000 1.055 435 R CB 0.619 30.968 30.300 0.081 0.000 1.045 435 R HN -0.003 nan 8.270 nan 0.000 0.495 436 D N 2.889 123.320 120.400 0.052 0.000 2.545 436 D HA -0.053 4.589 4.640 0.003 0.000 0.227 436 D C 0.856 177.132 176.300 -0.041 0.000 1.150 436 D CA -0.123 53.862 54.000 -0.026 0.000 1.046 436 D CB -0.014 40.748 40.800 -0.063 0.000 1.098 436 D HN 0.503 nan 8.370 nan 0.000 0.502 437 Y N 1.310 121.607 120.300 -0.006 0.000 2.403 437 Y HA -0.072 4.480 4.550 0.003 0.000 0.291 437 Y C 1.749 177.659 175.900 0.016 0.000 1.143 437 Y CA 0.402 58.505 58.100 0.006 0.000 1.257 437 Y CB -0.493 37.987 38.460 0.033 0.000 0.984 437 Y HN 0.289 nan 8.280 nan 0.000 0.550 438 L N 0.160 121.065 121.223 -0.530 0.000 1.994 438 L HA -0.192 4.149 4.340 0.003 0.000 0.208 438 L C 2.199 179.005 176.870 -0.106 0.000 1.071 438 L CA 2.305 56.937 54.840 -0.348 0.000 0.745 438 L CB -0.544 41.147 42.059 -0.613 0.000 0.892 438 L HN 0.372 nan 8.230 nan 0.000 0.431 439 T N -1.099 113.363 114.554 -0.154 0.000 2.770 439 T HA -0.163 4.189 4.350 0.003 0.000 0.263 439 T C 1.565 176.211 174.700 -0.091 0.000 1.039 439 T CA 1.165 63.205 62.100 -0.100 0.000 1.142 439 T CB -0.171 68.639 68.868 -0.097 0.000 0.868 439 T HN 0.362 nan 8.240 nan 0.000 0.435 440 E N 0.740 120.895 120.200 -0.075 0.000 2.482 440 E HA 0.071 4.423 4.350 0.003 0.000 0.196 440 E C 2.349 178.889 176.600 -0.100 0.000 1.047 440 E CA 0.169 56.531 56.400 -0.062 0.000 0.869 440 E CB -0.284 29.404 29.700 -0.019 0.000 0.836 440 E HN 0.524 nan 8.360 nan 0.000 0.520 441 G N 2.804 111.502 108.800 -0.169 0.000 2.599 441 G HA2 -0.277 3.685 3.960 0.003 0.000 0.219 441 G HA3 -0.277 3.685 3.960 0.003 0.000 0.219 441 G C -0.822 173.845 174.900 -0.389 0.000 1.193 441 G CA 0.896 45.794 45.100 -0.336 0.000 0.778 441 G HN 0.269 nan 8.290 nan 0.000 0.589 442 P HA -0.086 nan 4.420 nan 0.000 0.216 442 P C 1.845 179.087 177.300 -0.096 0.000 1.150 442 P CA 1.343 64.323 63.100 -0.200 0.000 0.843 442 P CB 0.063 31.681 31.700 -0.137 0.000 0.787 443 E N -0.878 119.270 120.200 -0.087 0.000 2.107 443 E HA -0.062 4.289 4.350 0.003 0.000 0.191 443 E C 2.095 178.677 176.600 -0.030 0.000 0.982 443 E CA 0.751 57.124 56.400 -0.045 0.000 0.809 443 E CB -0.598 29.079 29.700 -0.038 0.000 0.756 443 E HN 0.307 nan 8.360 nan 0.000 0.459 444 I N 0.868 121.419 120.570 -0.032 0.000 2.179 444 I HA -0.294 3.878 4.170 0.003 0.000 0.242 444 I C 2.423 178.540 176.117 -0.000 0.000 1.088 444 I CA 0.938 62.234 61.300 -0.006 0.000 1.357 444 I CB -0.275 37.732 38.000 0.012 0.000 1.051 444 I HN 0.054 nan 8.210 nan 0.000 0.409 445 L N 0.102 121.322 121.223 -0.004 0.000 2.017 445 L HA -0.212 4.129 4.340 0.003 0.000 0.208 445 L C 2.760 179.640 176.870 0.016 0.000 1.073 445 L CA 1.353 56.203 54.840 0.017 0.000 0.745 445 L CB -0.558 41.521 42.059 0.033 0.000 0.894 445 L HN 0.172 nan 8.230 nan 0.000 0.432 446 R N 0.146 120.649 120.500 0.005 0.000 2.096 446 R HA -0.228 4.114 4.340 0.003 0.000 0.235 446 R C 2.236 178.538 176.300 0.004 0.000 1.127 446 R CA 1.556 57.659 56.100 0.006 0.000 0.968 446 R CB -0.038 30.261 30.300 -0.003 0.000 0.861 446 R HN 0.186 nan 8.270 nan 0.000 0.440 447 E N 0.009 120.210 120.200 0.001 0.000 2.047 447 E HA -0.086 4.266 4.350 0.003 0.000 0.191 447 E C 1.688 178.290 176.600 0.004 0.000 0.987 447 E CA 1.650 58.050 56.400 0.001 0.000 0.799 447 E CB -0.220 29.480 29.700 -0.000 0.000 0.752 447 E HN 0.431 nan 8.360 nan 0.000 0.449 448 A N 0.574 123.398 122.820 0.006 0.000 1.969 448 A HA -0.019 4.303 4.320 0.003 0.000 0.218 448 A C 2.371 179.960 177.584 0.009 0.000 1.169 448 A CA 1.779 53.820 52.037 0.007 0.000 0.635 448 A CB -0.835 18.171 19.000 0.009 0.000 0.810 448 A HN 0.346 nan 8.150 nan 0.000 0.445 449 A N 0.003 122.831 122.820 0.013 0.000 2.019 449 A HA -0.154 4.168 4.320 0.003 0.000 0.219 449 A C 2.031 179.621 177.584 0.010 0.000 1.164 449 A CA 1.699 53.745 52.037 0.016 0.000 0.644 449 A CB -0.407 18.606 19.000 0.022 0.000 0.805 449 A HN 0.564 nan 8.150 nan 0.000 0.449 450 K N -0.791 119.613 120.400 0.006 0.000 2.152 450 K HA -0.105 4.216 4.320 0.003 0.000 0.206 450 K C 1.637 178.238 176.600 0.002 0.000 1.048 450 K CA 1.778 58.066 56.287 0.003 0.000 0.933 450 K CB -0.240 32.261 32.500 0.001 0.000 0.721 450 K HN 0.528 nan 8.250 nan 0.000 0.447 451 T N -0.678 113.877 114.554 0.002 0.000 3.051 451 T HA 0.009 4.360 4.350 0.003 0.000 0.255 451 T C 0.669 175.369 174.700 -0.000 0.000 1.085 451 T CA 0.260 62.360 62.100 -0.000 0.000 1.109 451 T CB 0.171 69.038 68.868 -0.001 0.000 0.921 451 T HN 0.168 nan 8.240 nan 0.000 0.488 452 C N 2.669 121.970 119.300 0.002 0.000 2.437 452 C HA 0.680 5.142 4.460 0.003 0.000 0.307 452 C C 2.100 177.097 174.990 0.012 0.000 1.093 452 C CA -1.024 57.995 59.018 0.002 0.000 1.463 452 C CB -0.752 26.987 27.740 -0.003 0.000 1.926 452 C HN 0.618 nan 8.230 nan 0.000 0.420 453 G N 3.196 112.003 108.800 0.012 0.000 2.469 453 G HA2 -0.193 3.769 3.960 0.003 0.000 0.220 453 G HA3 -0.193 3.769 3.960 0.003 0.000 0.220 453 G C 1.710 176.640 174.900 0.050 0.000 1.136 453 G CA 1.258 46.371 45.100 0.022 0.000 0.759 453 G HN 1.032 nan 8.290 nan 0.000 0.562 454 A N 0.267 123.117 122.820 0.051 0.000 1.940 454 A HA 0.030 4.351 4.320 0.003 0.000 0.219 454 A C 2.355 180.032 177.584 0.154 0.000 1.176 454 A CA 1.784 53.877 52.037 0.093 0.000 0.631 454 A CB -0.384 18.585 19.000 -0.052 0.000 0.814 454 A HN 0.500 nan 8.150 nan 0.000 0.446 455 L N -0.402 120.866 121.223 0.076 0.000 2.109 455 L HA -0.020 4.322 4.340 0.003 0.000 0.207 455 L C 2.367 179.292 176.870 0.092 0.000 1.086 455 L CA 2.128 57.020 54.840 0.087 0.000 0.760 455 L CB -0.652 41.433 42.059 0.042 0.000 0.910 455 L HN 0.444 nan 8.230 nan 0.000 0.437 456 R N -1.030 119.505 120.500 0.058 0.000 2.080 456 R HA -0.180 4.162 4.340 0.003 0.000 0.236 456 R C 2.012 178.321 176.300 0.015 0.000 1.137 456 R CA 2.267 58.387 56.100 0.033 0.000 0.943 456 R CB -0.521 29.788 30.300 0.016 0.000 0.846 456 R HN 0.422 nan 8.270 nan 0.000 0.431 457 T N 0.501 115.059 114.554 0.007 0.000 2.788 457 T HA -0.126 4.226 4.350 0.003 0.000 0.268 457 T C 1.768 176.373 174.700 -0.159 0.000 1.044 457 T CA 1.315 63.358 62.100 -0.094 0.000 1.139 457 T CB -0.253 68.546 68.868 -0.115 0.000 0.867 457 T HN 0.465 nan 8.240 nan 0.000 0.454 458 A N 1.140 123.972 122.820 0.021 0.000 1.898 458 A HA 0.070 4.391 4.320 0.003 0.000 0.216 458 A C 2.298 179.973 177.584 0.152 0.000 1.181 458 A CA 1.030 53.128 52.037 0.102 0.000 0.620 458 A CB -0.737 18.501 19.000 0.396 0.000 0.819 458 A HN 0.466 nan 8.150 nan 0.000 0.442 459 L N -0.533 120.772 121.223 0.136 0.000 2.056 459 L HA -0.173 4.168 4.340 0.003 0.000 0.207 459 L C 2.130 179.039 176.870 0.065 0.000 1.078 459 L CA 1.400 56.328 54.840 0.147 0.000 0.749 459 L CB -0.669 41.455 42.059 0.108 0.000 0.901 459 L HN 0.332 nan 8.230 nan 0.000 0.433 460 D N 0.151 120.539 120.400 -0.019 0.000 2.097 460 D HA -0.188 4.453 4.640 0.003 0.000 0.195 460 D C 2.310 178.528 176.300 -0.137 0.000 0.989 460 D CA 1.057 55.017 54.000 -0.067 0.000 0.827 460 D CB -0.138 40.607 40.800 -0.091 0.000 0.966 460 D HN 0.222 nan 8.370 nan 0.000 0.456 461 L N -0.216 120.838 121.223 -0.283 0.000 1.989 461 L HA -0.170 4.172 4.340 0.003 0.000 0.211 461 L C 1.515 178.124 176.870 -0.434 0.000 1.071 461 L CA 1.296 55.827 54.840 -0.516 0.000 0.749 461 L CB -0.095 41.342 42.059 -1.035 0.000 0.890 461 L HN 0.218 nan 8.230 nan 0.000 0.431 462 W N -0.164 121.055 121.300 -0.133 0.000 3.223 462 W HA 0.106 4.768 4.660 0.003 0.000 0.389 462 W C 1.878 178.267 176.519 -0.217 0.000 1.118 462 W CA -0.470 56.703 57.345 -0.287 0.000 1.902 462 W CB -0.348 28.762 29.460 -0.584 0.000 1.094 462 W HN 0.262 nan 8.180 nan 0.000 0.666 463 K N 1.251 121.706 120.400 0.092 0.000 2.052 463 K HA -0.219 4.102 4.320 0.003 0.000 0.215 463 K C 0.759 177.429 176.600 0.116 0.000 1.053 463 K CA 2.170 58.529 56.287 0.119 0.000 0.934 463 K CB 0.004 32.536 32.500 0.053 0.000 0.717 463 K HN -0.062 nan 8.250 nan 0.000 0.450 464 D N 0.333 120.766 120.400 0.055 0.000 2.340 464 D HA 0.043 4.685 4.640 0.003 0.000 0.217 464 D C -0.090 176.214 176.300 0.006 0.000 1.081 464 D CA 0.088 54.107 54.000 0.032 0.000 0.842 464 D CB 0.309 41.109 40.800 0.001 0.000 0.934 464 D HN 0.117 nan 8.370 nan 0.000 0.511 465 I N 1.377 121.957 120.570 0.017 0.000 2.337 465 I HA 0.157 4.329 4.170 0.003 0.000 0.291 465 I C 0.760 176.866 176.117 -0.018 0.000 1.046 465 I CA 0.319 61.572 61.300 -0.078 0.000 1.324 465 I CB 0.725 38.666 38.000 -0.098 0.000 1.409 465 I HN -0.276 nan 8.210 nan 0.000 0.494 466 T N 6.380 120.788 114.554 -0.245 0.000 2.896 466 T HA 0.639 4.990 4.350 0.003 0.000 0.297 466 T C -0.981 173.444 174.700 -0.459 0.000 1.108 466 T CA -0.266 61.733 62.100 -0.168 0.000 1.004 466 T CB 0.979 69.810 68.868 -0.061 0.000 1.159 466 T HN 0.205 nan 8.240 nan 0.000 0.499 467 F N 2.742 122.722 119.950 0.050 0.000 2.523 467 F HA 0.419 4.948 4.527 0.003 0.000 0.322 467 F C 0.281 176.061 175.800 -0.033 0.000 1.361 467 F CA -0.960 57.084 58.000 0.073 0.000 1.151 467 F CB 0.241 39.350 39.000 0.181 0.000 1.391 467 F HN 0.345 nan 8.300 nan 0.000 0.566 468 N N 1.812 120.410 118.700 -0.169 0.000 2.448 468 N HA 0.212 4.953 4.740 0.003 0.000 0.250 468 N C -1.257 174.010 175.510 -0.405 0.000 1.136 468 N CA 0.196 53.130 53.050 -0.193 0.000 0.953 468 N CB 0.073 38.452 38.487 -0.180 0.000 1.251 468 N HN 0.269 nan 8.380 nan 0.000 0.502 469 Y N -0.706 119.636 120.300 0.070 0.000 2.581 469 Y HA 0.384 4.936 4.550 0.003 0.000 0.345 469 Y C 0.487 176.407 175.900 0.034 0.000 1.036 469 Y CA -1.080 57.052 58.100 0.053 0.000 1.042 469 Y CB 1.341 39.840 38.460 0.064 0.000 1.289 469 Y HN 0.096 nan 8.280 nan 0.000 0.471 470 T N 1.764 116.437 114.554 0.199 0.000 2.834 470 T HA 0.183 4.535 4.350 0.003 0.000 0.298 470 T C -0.006 174.752 174.700 0.096 0.000 0.966 470 T CA -0.309 61.858 62.100 0.111 0.000 1.141 470 T CB 0.138 69.058 68.868 0.087 0.000 0.905 470 T HN 0.530 nan 8.240 nan 0.000 0.535 471 S N 2.558 118.298 115.700 0.066 0.000 2.549 471 S HA 0.136 4.608 4.470 0.003 0.000 0.279 471 S C 1.834 176.461 174.600 0.045 0.000 1.321 471 S CA -0.689 57.540 58.200 0.048 0.000 1.054 471 S CB 0.971 64.188 63.200 0.028 0.000 0.899 471 S HN 0.905 nan 8.310 nan 0.000 0.497 472 T N -0.791 113.788 114.554 0.042 0.000 2.901 472 T HA 0.002 4.353 4.350 0.003 0.000 0.252 472 T C 0.457 175.193 174.700 0.060 0.000 1.035 472 T CA 0.427 62.554 62.100 0.045 0.000 1.142 472 T CB -0.311 68.579 68.868 0.037 0.000 0.869 472 T HN 0.513 nan 8.240 nan 0.000 0.442 473 D N 2.225 122.667 120.400 0.070 0.000 2.441 473 D HA 0.353 4.995 4.640 0.003 0.000 0.221 473 D C -0.759 175.587 176.300 0.076 0.000 1.156 473 D CA 0.009 54.068 54.000 0.098 0.000 0.896 473 D CB 0.335 41.219 40.800 0.139 0.000 1.028 473 D HN 0.212 nan 8.370 nan 0.000 0.509 474 T N 1.369 115.968 114.554 0.074 0.000 2.942 474 T HA 0.374 4.726 4.350 0.003 0.000 0.289 474 T C -0.171 174.576 174.700 0.078 0.000 1.044 474 T CA -0.714 61.418 62.100 0.054 0.000 1.023 474 T CB 1.566 70.459 68.868 0.043 0.000 1.123 474 T HN 0.217 nan 8.240 nan 0.000 0.512 475 S N 0.056 115.795 115.700 0.066 0.000 2.585 475 S HA 0.097 4.568 4.470 0.003 0.000 0.273 475 S C 0.445 175.110 174.600 0.108 0.000 1.339 475 S CA -0.364 57.902 58.200 0.110 0.000 1.028 475 S CB 0.108 63.361 63.200 0.088 0.000 0.906 475 S HN 0.640 nan 8.310 nan 0.000 0.528 476 D N 2.020 122.515 120.400 0.157 0.000 2.369 476 D HA 0.110 4.752 4.640 0.003 0.000 0.211 476 D C -0.669 175.444 176.300 -0.312 0.000 1.077 476 D CA 0.514 54.471 54.000 -0.073 0.000 0.842 476 D CB 0.201 40.943 40.800 -0.096 0.000 0.947 476 D HN 0.478 nan 8.370 nan 0.000 0.509 477 F N 1.379 121.360 119.950 0.052 0.000 2.542 477 F HA 0.164 4.693 4.527 0.003 0.000 0.323 477 F C 0.196 176.001 175.800 0.007 0.000 1.411 477 F CA -0.797 57.221 58.000 0.030 0.000 1.124 477 F CB 0.696 39.698 39.000 0.005 0.000 1.331 477 F HN -0.303 nan 8.300 nan 0.000 0.560 478 V N 0.000 119.978 119.914 0.107 0.000 2.409 478 V HA 0.000 4.122 4.120 0.003 0.000 0.244 478 V CA 0.000 62.342 62.300 0.071 0.000 1.235 478 V CB 0.000 31.853 31.823 0.050 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556