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 2efu_1_E DATA FIRST_RESID 2 DATA SEQUENCE SDLNNAIQGI LDDHVARGVV GVSLALCLPG EETSLYQSGY ADKFNXMPMT DATA SEQUENCE GDHLFRIASC TKSFIATGLH LLVQDGTVDL DEPITRWFPD LPKAAQMPVR DATA SEQUENCE ILLNHRSGLP DFETSMPMIS DKSWTAQEIV DFSFRHGVQK EPWHGMEYSN DATA SEQUENCE TGYVLAGMII AHETGKPYSD HLRSRIFAPL GMKDTWVGTH ETFPIEREAR DATA SEQUENCE GYMHAXXXXX XXXXXXXXXX XXXXGVWDST EWFPLSGANA AGDMVSTPRD DATA SEQUENCE IVKFLNALFD GRILDQKRLW EMKDNIKPAF FPGSNTVANG HGLLLMRYGS DATA SEQUENCE SELKGHLGQI PGHTSIMGRD EETGAALMLI QNSGAGDFES FYLKGVNEPV DATA SEQUENCE DRVLEAIKNS RS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 D N -0.042 120.370 120.400 0.020 0.000 2.178 3 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 3 D C 1.753 178.061 176.300 0.013 0.000 0.974 3 D CA 1.079 55.088 54.000 0.014 0.000 0.841 3 D CB -0.185 40.618 40.800 0.005 0.000 0.953 3 D HN 0.354 nan 8.370 nan 0.000 0.478 4 L N 1.441 122.675 121.223 0.018 0.000 2.056 4 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 4 L C 1.645 178.533 176.870 0.031 0.000 1.078 4 L CA 1.569 56.414 54.840 0.008 0.000 0.749 4 L CB -0.728 41.337 42.059 0.010 0.000 0.901 4 L HN -0.002 nan 8.230 nan 0.000 0.433 5 N N -0.360 118.406 118.700 0.111 0.000 2.149 5 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 5 N C 1.315 176.943 175.510 0.196 0.000 1.019 5 N CA 1.432 54.644 53.050 0.270 0.000 0.857 5 N CB -0.186 38.432 38.487 0.218 0.000 0.997 5 N HN 0.521 nan 8.380 nan 0.000 0.426 6 N N 1.148 119.901 118.700 0.089 0.000 2.250 6 N HA -0.000 4.739 4.740 -0.000 0.000 0.181 6 N C 1.826 177.342 175.510 0.011 0.000 1.017 6 N CA 0.509 53.591 53.050 0.054 0.000 0.866 6 N CB -0.151 38.357 38.487 0.036 0.000 0.985 6 N HN 0.169 nan 8.380 nan 0.000 0.429 7 A N 1.529 124.341 122.820 -0.014 0.000 1.908 7 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 7 A C 2.266 179.797 177.584 -0.088 0.000 1.181 7 A CA 1.071 53.082 52.037 -0.044 0.000 0.627 7 A CB -0.621 18.350 19.000 -0.049 0.000 0.818 7 A HN 0.182 nan 8.150 nan 0.000 0.445 8 I N -1.282 119.195 120.570 -0.155 0.000 2.286 8 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 8 I C 2.704 178.687 176.117 -0.224 0.000 1.104 8 I CA 1.503 62.619 61.300 -0.306 0.000 1.397 8 I CB -0.254 37.337 38.000 -0.682 0.000 1.072 8 I HN 0.364 nan 8.210 nan 0.000 0.417 9 Q N 1.363 121.116 119.800 -0.079 0.000 2.061 9 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 9 Q C 2.134 178.137 176.000 0.006 0.000 0.984 9 Q CA 2.325 58.154 55.803 0.044 0.000 0.846 9 Q CB -0.871 27.941 28.738 0.123 0.000 0.902 9 Q HN 0.480 nan 8.270 nan 0.000 0.421 10 G N 0.532 109.328 108.800 -0.007 0.000 2.491 10 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 10 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 10 G C 1.480 176.373 174.900 -0.011 0.000 1.180 10 G CA 1.175 46.271 45.100 -0.007 0.000 0.774 10 G HN 0.441 nan 8.290 nan 0.000 0.562 11 I N 0.511 121.057 120.570 -0.040 0.000 2.194 11 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 11 I C 2.730 178.842 176.117 -0.008 0.000 1.093 11 I CA 0.836 62.111 61.300 -0.041 0.000 1.355 11 I CB -0.156 37.787 38.000 -0.095 0.000 1.046 11 I HN 0.140 nan 8.210 nan 0.000 0.413 12 L N -0.171 121.039 121.223 -0.022 0.000 2.093 12 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 12 L C 2.114 179.024 176.870 0.067 0.000 1.085 12 L CA 1.179 56.035 54.840 0.027 0.000 0.755 12 L CB -0.784 41.279 42.059 0.007 0.000 0.904 12 L HN 0.295 nan 8.230 nan 0.000 0.435 13 D N 0.169 120.593 120.400 0.039 0.000 2.097 13 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 13 D C 1.773 178.100 176.300 0.045 0.000 0.989 13 D CA 1.151 55.169 54.000 0.031 0.000 0.827 13 D CB -0.135 40.675 40.800 0.017 0.000 0.966 13 D HN 0.270 nan 8.370 nan 0.000 0.456 14 D N -0.412 120.020 120.400 0.055 0.000 2.178 14 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 14 D C 1.899 178.267 176.300 0.114 0.000 0.980 14 D CA 0.923 54.961 54.000 0.064 0.000 0.842 14 D CB -0.076 40.756 40.800 0.054 0.000 0.948 14 D HN 0.324 nan 8.370 nan 0.000 0.472 15 H N 0.480 119.577 119.070 0.044 0.000 2.363 15 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 15 H C 2.092 177.492 175.328 0.120 0.000 1.074 15 H CA 1.725 57.830 56.048 0.095 0.000 1.354 15 H CB -0.098 29.699 29.762 0.057 0.000 1.397 15 H HN 0.036 nan 8.280 nan 0.000 0.516 16 V N -1.310 118.632 119.914 0.047 0.000 2.427 16 V HA -0.048 4.072 4.120 -0.000 0.000 0.248 16 V C 2.353 178.457 176.094 0.017 0.000 1.051 16 V CA 1.579 63.881 62.300 0.003 0.000 1.048 16 V CB -1.395 30.427 31.823 -0.003 0.000 0.666 16 V HN 0.469 nan 8.190 nan 0.000 0.456 17 A N 0.232 123.066 122.820 0.023 0.000 2.131 17 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 17 A C 2.324 179.917 177.584 0.016 0.000 1.158 17 A CA 1.663 53.713 52.037 0.020 0.000 0.665 17 A CB -0.647 18.363 19.000 0.016 0.000 0.795 17 A HN 0.625 nan 8.150 nan 0.000 0.460 18 R N -1.804 118.704 120.500 0.013 0.000 2.310 18 R HA 0.188 4.528 4.340 -0.000 0.000 0.202 18 R C 1.257 177.599 176.300 0.069 0.000 0.933 18 R CA 0.608 56.691 56.100 -0.029 0.000 1.054 18 R CB 0.084 30.329 30.300 -0.092 0.000 0.985 18 R HN 0.652 nan 8.270 nan 0.000 0.489 19 G N 0.057 108.941 108.800 0.140 0.000 2.296 19 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.188 19 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.188 19 G C 0.094 175.168 174.900 0.290 0.000 1.000 19 G CA -0.409 44.845 45.100 0.256 0.000 0.672 19 G HN 0.076 nan 8.290 nan 0.000 0.483 20 V N 2.407 122.434 119.914 0.189 0.000 2.529 20 V HA 0.195 4.315 4.120 -0.000 0.000 0.292 20 V C 2.116 178.260 176.094 0.084 0.000 1.028 20 V CA 0.482 62.831 62.300 0.082 0.000 1.074 20 V CB 1.295 33.014 31.823 -0.174 0.000 0.958 20 V HN 0.200 nan 8.190 nan 0.000 0.481 21 V N 4.461 124.446 119.914 0.118 0.000 2.255 21 V HA 0.040 4.160 4.120 -0.000 0.000 0.247 21 V C 1.180 177.329 176.094 0.092 0.000 1.051 21 V CA 2.085 64.430 62.300 0.075 0.000 1.018 21 V CB -0.805 31.024 31.823 0.010 0.000 0.641 21 V HN 1.041 nan 8.190 nan 0.000 0.445 22 G N -1.870 107.010 108.800 0.133 0.000 2.698 22 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 22 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 22 G C -2.139 172.856 174.900 0.159 0.000 1.437 22 G CA -0.005 45.165 45.100 0.117 0.000 0.852 22 G HN 0.208 nan 8.290 nan 0.000 0.499 23 V N 0.034 120.025 119.914 0.128 0.000 2.733 23 V HA 0.810 4.930 4.120 -0.000 0.000 0.306 23 V C -0.860 175.277 176.094 0.072 0.000 1.084 23 V CA -0.524 61.828 62.300 0.087 0.000 0.905 23 V CB 1.966 33.849 31.823 0.099 0.000 1.010 23 V HN 1.026 nan 8.190 nan 0.000 0.424 24 S N 6.016 121.706 115.700 -0.017 0.000 2.478 24 S HA 0.819 5.289 4.470 -0.000 0.000 0.312 24 S C -1.116 173.446 174.600 -0.063 0.000 1.094 24 S CA -0.492 57.718 58.200 0.016 0.000 1.081 24 S CB 1.251 64.529 63.200 0.131 0.000 1.007 24 S HN 0.923 nan 8.310 nan 0.000 0.475 25 L N 4.843 126.084 121.223 0.030 0.000 2.386 25 L HA 0.932 5.272 4.340 -0.000 0.000 0.271 25 L C -0.676 176.255 176.870 0.102 0.000 0.993 25 L CA -0.223 54.634 54.840 0.029 0.000 0.819 25 L CB 1.671 43.742 42.059 0.020 0.000 1.294 25 L HN 0.695 nan 8.230 nan 0.000 0.414 26 A N 4.782 127.637 122.820 0.058 0.000 2.355 26 A HA 0.827 5.147 4.320 -0.000 0.000 0.317 26 A C -1.776 175.847 177.584 0.064 0.000 1.094 26 A CA -0.483 51.601 52.037 0.078 0.000 0.764 26 A CB 1.373 20.401 19.000 0.046 0.000 1.230 26 A HN 0.774 nan 8.150 nan 0.000 0.448 27 L N 1.899 123.182 121.223 0.100 0.000 2.431 27 L HA 0.738 5.078 4.340 -0.000 0.000 0.266 27 L C -1.329 175.573 176.870 0.053 0.000 0.978 27 L CA -0.212 54.666 54.840 0.063 0.000 0.822 27 L CB 1.846 43.955 42.059 0.083 0.000 1.310 27 L HN 0.813 nan 8.230 nan 0.000 0.409 28 C N 6.150 125.458 119.300 0.013 0.000 2.478 28 C HA 0.615 5.075 4.460 -0.000 0.000 0.334 28 C C -0.318 174.665 174.990 -0.013 0.000 1.106 28 C CA -0.906 58.116 59.018 0.007 0.000 1.363 28 C CB -0.274 27.469 27.740 0.005 0.000 1.941 28 C HN 0.830 nan 8.230 nan 0.000 0.436 29 L N 7.234 128.454 121.223 -0.005 0.000 2.436 29 L HA 0.404 4.744 4.340 -0.000 0.000 0.265 29 L C -1.641 175.220 176.870 -0.015 0.000 1.168 29 L CA -1.353 53.478 54.840 -0.016 0.000 0.815 29 L CB 0.406 42.460 42.059 -0.008 0.000 1.109 29 L HN 0.462 nan 8.230 nan 0.000 0.462 30 P HA -0.026 nan 4.420 nan 0.000 0.266 30 P C 0.699 177.994 177.300 -0.008 0.000 1.195 30 P CA 0.425 63.516 63.100 -0.016 0.000 0.768 30 P CB 0.645 32.334 31.700 -0.019 0.000 0.838 31 G N 1.470 110.268 108.800 -0.003 0.000 2.269 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.277 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.277 31 G C 0.076 174.976 174.900 0.001 0.000 1.008 31 G CA 0.356 45.456 45.100 -0.000 0.000 0.774 31 G HN 0.649 nan 8.290 nan 0.000 0.511 32 E N -0.613 119.588 120.200 0.001 0.000 2.299 32 E HA 0.434 4.784 4.350 -0.000 0.000 0.260 32 E C -0.261 176.342 176.600 0.004 0.000 0.944 32 E CA -1.008 55.393 56.400 0.003 0.000 0.815 32 E CB 1.045 30.748 29.700 0.004 0.000 1.252 32 E HN 0.172 nan 8.360 nan 0.000 0.418 33 E N 0.963 121.166 120.200 0.004 0.000 2.349 33 E HA 0.160 4.510 4.350 -0.000 0.000 0.265 33 E C -0.636 175.967 176.600 0.005 0.000 1.064 33 E CA -0.056 56.346 56.400 0.003 0.000 0.886 33 E CB 1.037 30.735 29.700 -0.003 0.000 1.036 33 E HN 0.331 nan 8.360 nan 0.000 0.413 34 T N 1.943 116.501 114.554 0.006 0.000 2.834 34 T HA 0.179 4.529 4.350 -0.000 0.000 0.298 34 T C 0.075 174.771 174.700 -0.007 0.000 0.966 34 T CA -0.144 61.963 62.100 0.012 0.000 1.141 34 T CB 0.310 69.189 68.868 0.017 0.000 0.905 34 T HN 0.226 nan 8.240 nan 0.000 0.535 35 S N 3.331 119.035 115.700 0.006 0.000 2.565 35 S HA 0.667 5.137 4.470 -0.000 0.000 0.290 35 S C -0.275 174.267 174.600 -0.098 0.000 1.150 35 S CA -1.010 57.141 58.200 -0.083 0.000 1.058 35 S CB 0.823 63.994 63.200 -0.049 0.000 1.032 35 S HN 0.488 nan 8.310 nan 0.000 0.510 36 L N 2.222 123.272 121.223 -0.288 0.000 2.362 36 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 36 L C -1.525 175.109 176.870 -0.393 0.000 1.002 36 L CA -0.872 53.866 54.840 -0.170 0.000 0.818 36 L CB 1.099 43.114 42.059 -0.073 0.000 1.298 36 L HN 0.692 nan 8.230 nan 0.000 0.420 37 Y N 0.524 120.824 120.300 0.000 0.000 2.433 37 Y HA 0.571 5.121 4.550 -0.000 0.000 0.337 37 Y C -0.598 175.309 175.900 0.011 0.000 1.026 37 Y CA -0.969 57.131 58.100 0.001 0.000 1.037 37 Y CB 2.315 40.767 38.460 -0.013 0.000 1.245 37 Y HN 0.485 nan 8.280 nan 0.000 0.443 38 Q N 0.994 120.886 119.800 0.155 0.000 2.484 38 Q HA 0.829 5.169 4.340 -0.000 0.000 0.285 38 Q C -1.178 174.869 176.000 0.080 0.000 1.097 38 Q CA -1.111 54.762 55.803 0.116 0.000 0.802 38 Q CB 2.703 31.512 28.738 0.118 0.000 1.444 38 Q HN 0.531 nan 8.270 nan 0.000 0.429 39 S N -0.604 115.126 115.700 0.050 0.000 2.537 39 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 39 S C -0.444 174.119 174.600 -0.062 0.000 1.142 39 S CA 0.345 58.541 58.200 -0.006 0.000 0.870 39 S CB 1.079 64.288 63.200 0.014 0.000 1.112 39 S HN 1.250 nan 8.310 nan 0.000 0.466 40 G N 2.318 110.994 108.800 -0.208 0.000 2.593 40 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.237 40 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.237 40 G C -1.591 173.039 174.900 -0.451 0.000 1.312 40 G CA 0.059 44.913 45.100 -0.409 0.000 0.896 40 G HN 0.930 nan 8.290 nan 0.000 0.574 41 Y N 0.102 120.399 120.300 -0.004 0.000 2.377 41 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 41 Y C 1.365 177.246 175.900 -0.032 0.000 1.011 41 Y CA 0.055 58.136 58.100 -0.033 0.000 1.093 41 Y CB 1.786 40.193 38.460 -0.088 0.000 1.201 41 Y HN 0.897 nan 8.280 nan 0.000 0.455 42 A N 0.853 123.689 122.820 0.027 0.000 2.016 42 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 42 A C 0.298 177.882 177.584 -0.000 0.000 1.162 42 A CA 1.241 53.166 52.037 -0.187 0.000 0.662 42 A CB -0.018 18.463 19.000 -0.864 0.000 0.812 42 A HN 0.669 nan 8.150 nan 0.000 0.450 43 D N -1.116 119.329 120.400 0.076 0.000 2.542 43 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 43 D C 0.529 176.782 176.300 -0.078 0.000 1.222 43 D CA -0.365 53.689 54.000 0.091 0.000 0.895 43 D CB 1.357 42.193 40.800 0.059 0.000 1.207 43 D HN 0.152 nan 8.370 nan 0.000 0.558 44 K N 2.532 122.754 120.400 -0.296 0.000 2.097 44 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 44 K C 0.492 176.600 176.600 -0.820 0.000 1.050 44 K CA 1.089 56.870 56.287 -0.843 0.000 0.938 44 K CB 0.110 31.661 32.500 -1.583 0.000 0.718 44 K HN 0.274 nan 8.250 nan 0.000 0.442 45 F N 0.794 120.649 119.950 -0.159 0.000 2.925 45 F HA 0.354 4.881 4.527 -0.000 0.000 0.302 45 F C -0.395 175.347 175.800 -0.097 0.000 1.189 45 F CA -0.506 57.414 58.000 -0.134 0.000 1.346 45 F CB -0.124 38.832 39.000 -0.073 0.000 0.954 45 F HN -0.035 nan 8.300 nan 0.000 0.506 49 P HA 0.215 nan 4.420 nan 0.000 0.269 49 P C -0.041 177.357 177.300 0.164 0.000 1.209 49 P CA -0.197 62.987 63.100 0.140 0.000 0.776 49 P CB 0.523 32.281 31.700 0.097 0.000 0.876 50 M N 2.212 121.870 119.600 0.097 0.000 2.238 50 M HA 0.109 4.589 4.480 -0.000 0.000 0.350 50 M C 0.698 177.158 176.300 0.267 0.000 1.321 50 M CA 0.796 56.200 55.300 0.172 0.000 1.097 50 M CB -0.099 32.575 32.600 0.123 0.000 1.713 50 M HN 0.449 nan 8.290 nan 0.000 0.455 51 T N -0.425 114.408 114.554 0.465 0.000 2.942 51 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 51 T C 1.055 175.863 174.700 0.181 0.000 1.044 51 T CA -0.502 61.717 62.100 0.199 0.000 1.023 51 T CB 1.612 70.494 68.868 0.024 0.000 1.123 51 T HN 0.729 nan 8.240 nan 0.000 0.512 52 G N -0.237 108.620 108.800 0.095 0.000 2.882 52 G HA2 0.087 4.047 3.960 -0.000 0.000 0.206 52 G HA3 0.087 4.047 3.960 -0.000 0.000 0.206 52 G C 0.531 175.476 174.900 0.074 0.000 1.155 52 G CA 0.015 45.169 45.100 0.090 0.000 0.800 52 G HN 0.823 nan 8.290 nan 0.000 0.524 53 D N -0.963 119.455 120.400 0.029 0.000 2.474 53 D HA 0.051 4.691 4.640 -0.000 0.000 0.213 53 D C -0.017 176.263 176.300 -0.032 0.000 1.120 53 D CA -0.279 53.714 54.000 -0.011 0.000 0.836 53 D CB 0.360 41.122 40.800 -0.064 0.000 1.019 53 D HN 0.245 nan 8.370 nan 0.000 0.507 54 H N 1.225 120.333 119.070 0.064 0.000 2.848 54 H HA 0.171 4.727 4.556 -0.000 0.000 0.341 54 H C 0.673 175.991 175.328 -0.016 0.000 1.060 54 H CA 0.404 56.443 56.048 -0.015 0.000 1.444 54 H CB 1.213 30.919 29.762 -0.093 0.000 1.446 54 H HN -0.013 nan 8.280 nan 0.000 0.583 55 L N 3.729 124.987 121.223 0.060 0.000 2.357 55 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 55 L C -0.161 176.592 176.870 -0.195 0.000 1.080 55 L CA -0.223 54.653 54.840 0.061 0.000 0.803 55 L CB 0.537 42.673 42.059 0.129 0.000 1.174 55 L HN 0.357 nan 8.230 nan 0.000 0.443 56 F N -0.182 119.730 119.950 -0.064 0.000 2.603 56 F HA 0.507 5.034 4.527 -0.000 0.000 0.317 56 F C 0.062 175.822 175.800 -0.067 0.000 1.066 56 F CA -0.946 56.937 58.000 -0.194 0.000 0.941 56 F CB 1.698 40.473 39.000 -0.375 0.000 1.291 56 F HN 0.260 nan 8.300 nan 0.000 0.472 57 R N 2.580 123.277 120.500 0.329 0.000 2.248 57 R HA 0.297 4.637 4.340 -0.000 0.000 0.328 57 R C 0.986 177.373 176.300 0.145 0.000 1.067 57 R CA -0.163 56.043 56.100 0.177 0.000 0.924 57 R CB 0.402 30.822 30.300 0.199 0.000 1.013 57 R HN 0.733 nan 8.270 nan 0.000 0.454 58 I N 0.295 120.893 120.570 0.046 0.000 3.564 58 I HA 0.171 4.341 4.170 -0.000 0.000 0.294 58 I C 1.022 177.142 176.117 0.005 0.000 1.289 58 I CA 0.390 61.697 61.300 0.013 0.000 1.325 58 I CB -0.181 37.810 38.000 -0.015 0.000 1.039 58 I HN 0.736 nan 8.210 nan 0.000 0.474 59 A N 1.831 124.661 122.820 0.017 0.000 5.308 59 A HA -0.391 3.929 4.320 -0.000 0.000 0.321 59 A C 1.787 179.350 177.584 -0.036 0.000 1.849 59 A CA 2.000 54.038 52.037 0.002 0.000 0.713 59 A CB -2.299 16.694 19.000 -0.011 0.000 1.360 59 A HN 0.482 nan 8.150 nan 0.000 0.384 60 S N -1.215 114.445 115.700 -0.067 0.000 2.474 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 60 S C 1.623 175.990 174.600 -0.389 0.000 0.997 60 S CA 1.329 59.431 58.200 -0.163 0.000 0.949 60 S CB -0.900 62.270 63.200 -0.049 0.000 0.766 60 S HN 0.771 nan 8.310 nan 0.000 0.517 61 C N 1.368 120.552 119.300 -0.193 0.000 2.410 61 C HA -0.088 4.371 4.460 -0.000 0.000 0.281 61 C C 2.731 177.719 174.990 -0.003 0.000 1.318 61 C CA 0.919 59.871 59.018 -0.109 0.000 1.776 61 C CB -1.825 25.952 27.740 0.062 0.000 1.942 61 C HN 0.592 nan 8.230 nan 0.000 0.508 62 T N 0.993 115.531 114.554 -0.028 0.000 2.721 62 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 62 T C 1.775 176.486 174.700 0.018 0.000 1.038 62 T CA 1.502 63.622 62.100 0.034 0.000 1.145 62 T CB -0.240 68.622 68.868 -0.010 0.000 0.858 62 T HN 0.659 nan 8.240 nan 0.000 0.459 63 K N 0.865 121.103 120.400 -0.271 0.000 2.103 63 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 63 K C 2.750 179.298 176.600 -0.087 0.000 1.048 63 K CA 1.436 57.439 56.287 -0.473 0.000 0.930 63 K CB -0.223 31.620 32.500 -1.095 0.000 0.716 63 K HN 0.224 nan 8.250 nan 0.000 0.444 64 S N 0.660 116.339 115.700 -0.036 0.000 2.368 64 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 64 S C 1.709 176.353 174.600 0.073 0.000 1.030 64 S CA 1.290 59.556 58.200 0.111 0.000 0.999 64 S CB -0.274 63.008 63.200 0.137 0.000 0.844 64 S HN 0.206 nan 8.310 nan 0.000 0.459 65 F N 1.247 121.181 119.950 -0.027 0.000 2.163 65 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 65 F C 2.143 177.957 175.800 0.025 0.000 1.094 65 F CA 0.548 58.489 58.000 -0.099 0.000 1.290 65 F CB -0.356 38.544 39.000 -0.167 0.000 1.017 65 F HN 0.157 nan 8.300 nan 0.000 0.483 66 I N 0.238 120.947 120.570 0.231 0.000 2.179 66 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 66 I C 2.681 178.882 176.117 0.141 0.000 1.088 66 I CA 1.474 62.868 61.300 0.157 0.000 1.357 66 I CB -1.790 36.292 38.000 0.136 0.000 1.051 66 I HN 0.088 nan 8.210 nan 0.000 0.409 67 A N 0.787 123.741 122.820 0.223 0.000 1.865 67 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 67 A C 2.433 180.097 177.584 0.132 0.000 1.191 67 A CA 2.690 54.801 52.037 0.124 0.000 0.623 67 A CB -1.232 17.943 19.000 0.291 0.000 0.826 67 A HN 0.420 nan 8.150 nan 0.000 0.444 68 T N -0.118 114.582 114.554 0.244 0.000 2.653 68 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 68 T C 1.941 176.762 174.700 0.202 0.000 1.035 68 T CA 1.799 64.051 62.100 0.254 0.000 1.154 68 T CB -0.835 68.188 68.868 0.259 0.000 0.862 68 T HN 0.632 nan 8.240 nan 0.000 0.441 69 G N 1.015 109.919 108.800 0.173 0.000 2.418 69 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 69 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 69 G C 1.509 176.560 174.900 0.252 0.000 1.158 69 G CA 0.689 45.942 45.100 0.255 0.000 0.771 69 G HN 0.411 nan 8.290 nan 0.000 0.545 70 L N 0.002 121.250 121.223 0.042 0.000 2.093 70 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 70 L C 2.572 179.400 176.870 -0.071 0.000 1.085 70 L CA 1.557 56.337 54.840 -0.100 0.000 0.755 70 L CB -0.555 41.355 42.059 -0.249 0.000 0.904 70 L HN 0.240 nan 8.230 nan 0.000 0.435 71 H N -0.712 118.385 119.070 0.045 0.000 2.389 71 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 71 H C 2.303 177.666 175.328 0.059 0.000 1.081 71 H CA 1.726 57.797 56.048 0.038 0.000 1.345 71 H CB -0.173 29.609 29.762 0.033 0.000 1.393 71 H HN 0.337 nan 8.280 nan 0.000 0.520 72 L N 0.256 121.608 121.223 0.214 0.000 2.131 72 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 72 L C 2.502 179.467 176.870 0.157 0.000 1.092 72 L CA 0.695 55.642 54.840 0.178 0.000 0.759 72 L CB -0.340 41.834 42.059 0.193 0.000 0.903 72 L HN 0.177 nan 8.230 nan 0.000 0.435 73 L N -1.364 119.937 121.223 0.130 0.000 2.156 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 73 L C 2.481 179.391 176.870 0.066 0.000 1.095 73 L CA 0.542 55.417 54.840 0.058 0.000 0.770 73 L CB -0.488 41.549 42.059 -0.037 0.000 0.914 73 L HN 0.074 nan 8.230 nan 0.000 0.439 74 V N -0.300 119.661 119.914 0.078 0.000 2.343 74 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 74 V C 2.460 178.605 176.094 0.084 0.000 1.051 74 V CA 1.669 64.022 62.300 0.089 0.000 1.036 74 V CB -0.576 31.319 31.823 0.120 0.000 0.654 74 V HN 0.490 nan 8.190 nan 0.000 0.451 75 Q N -0.290 119.564 119.800 0.089 0.000 2.096 75 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 75 Q C 1.992 178.028 176.000 0.061 0.000 0.982 75 Q CA 1.750 57.595 55.803 0.069 0.000 0.850 75 Q CB -0.279 28.500 28.738 0.068 0.000 0.901 75 Q HN 0.625 nan 8.270 nan 0.000 0.422 76 D N -1.019 119.422 120.400 0.068 0.000 2.309 76 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 76 D C 1.182 177.514 176.300 0.052 0.000 0.968 76 D CA 1.281 55.317 54.000 0.060 0.000 0.882 76 D CB -0.068 40.771 40.800 0.066 0.000 0.918 76 D HN 0.493 nan 8.370 nan 0.000 0.503 77 G N -0.126 108.709 108.800 0.057 0.000 2.175 77 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 77 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 77 G C 1.203 176.141 174.900 0.062 0.000 0.982 77 G CA 0.991 46.123 45.100 0.054 0.000 0.641 77 G HN 0.438 nan 8.290 nan 0.000 0.527 78 T N -2.359 112.239 114.554 0.073 0.000 3.081 78 T HA 0.538 4.888 4.350 -0.000 0.000 0.255 78 T C 0.709 175.500 174.700 0.151 0.000 1.113 78 T CA 0.876 63.032 62.100 0.094 0.000 1.082 78 T CB 0.839 69.759 68.868 0.087 0.000 0.939 78 T HN 0.838 nan 8.240 nan 0.000 0.506 79 V N 1.232 121.230 119.914 0.139 0.000 2.876 79 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 79 V C -1.459 174.719 176.094 0.140 0.000 1.085 79 V CA -1.188 61.227 62.300 0.190 0.000 0.945 79 V CB 2.196 34.081 31.823 0.103 0.000 1.017 79 V HN 0.290 nan 8.190 nan 0.000 0.428 80 D N 2.327 122.829 120.400 0.170 0.000 2.629 80 D HA 0.396 5.036 4.640 -0.000 0.000 0.250 80 D C 0.745 177.116 176.300 0.118 0.000 1.126 80 D CA -0.441 53.632 54.000 0.123 0.000 0.852 80 D CB 2.279 43.143 40.800 0.107 0.000 1.335 80 D HN 0.408 nan 8.370 nan 0.000 0.518 81 L N 2.154 123.429 121.223 0.086 0.000 2.187 81 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 81 L C 1.148 178.078 176.870 0.100 0.000 1.100 81 L CA 1.008 55.887 54.840 0.065 0.000 0.765 81 L CB 0.042 42.125 42.059 0.040 0.000 0.904 81 L HN 0.388 nan 8.230 nan 0.000 0.437 82 D N -0.398 120.069 120.400 0.112 0.000 2.349 82 D HA 0.011 4.651 4.640 -0.000 0.000 0.214 82 D C 0.573 176.951 176.300 0.132 0.000 1.063 82 D CA 0.113 54.191 54.000 0.131 0.000 0.847 82 D CB 0.283 41.148 40.800 0.109 0.000 0.933 82 D HN 0.556 nan 8.370 nan 0.000 0.513 83 E N 1.952 122.235 120.200 0.139 0.000 2.313 83 E HA 0.301 4.651 4.350 -0.000 0.000 0.272 83 E C -2.576 174.127 176.600 0.171 0.000 1.038 83 E CA -1.940 54.540 56.400 0.134 0.000 0.863 83 E CB 1.102 30.876 29.700 0.124 0.000 1.060 83 E HN -0.185 nan 8.360 nan 0.000 0.402 84 P HA 0.007 nan 4.420 nan 0.000 0.271 84 P C 0.734 178.156 177.300 0.204 0.000 1.216 84 P CA -0.086 63.101 63.100 0.145 0.000 0.776 84 P CB 0.618 32.370 31.700 0.086 0.000 0.881 85 I N -0.163 120.576 120.570 0.281 0.000 3.444 85 I HA -0.068 4.102 4.170 -0.000 0.000 0.287 85 I C 1.386 177.693 176.117 0.316 0.000 1.302 85 I CA 0.518 62.100 61.300 0.470 0.000 1.368 85 I CB -1.248 37.051 38.000 0.499 0.000 1.048 85 I HN 0.193 nan 8.210 nan 0.000 0.487 86 T N -0.381 114.256 114.554 0.138 0.000 2.822 86 T HA -0.252 4.098 4.350 -0.000 0.000 0.270 86 T C 1.944 176.566 174.700 -0.130 0.000 1.064 86 T CA 1.598 63.720 62.100 0.036 0.000 1.131 86 T CB -0.607 68.268 68.868 0.011 0.000 0.858 86 T HN 0.561 nan 8.240 nan 0.000 0.483 87 R N -0.352 119.958 120.500 -0.316 0.000 2.159 87 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 87 R C 1.749 177.518 176.300 -0.886 0.000 1.131 87 R CA 1.695 57.365 56.100 -0.717 0.000 0.982 87 R CB -0.176 29.400 30.300 -1.207 0.000 0.868 87 R HN 0.603 nan 8.270 nan 0.000 0.453 88 W N -1.421 119.599 121.300 -0.467 0.000 2.871 88 W HA 0.201 4.861 4.660 -0.000 0.000 0.267 88 W C -0.258 175.740 176.519 -0.868 0.000 1.180 88 W CA -0.255 56.568 57.345 -0.869 0.000 1.463 88 W CB 0.404 29.077 29.460 -1.312 0.000 0.966 88 W HN -0.087 nan 8.180 nan 0.000 0.605 89 F N 1.483 121.516 119.950 0.140 0.000 2.584 89 F HA 0.322 4.848 4.527 -0.000 0.000 0.328 89 F C -1.669 174.142 175.800 0.018 0.000 1.407 89 F CA -2.481 55.562 58.000 0.072 0.000 1.145 89 F CB -0.274 38.781 39.000 0.091 0.000 1.440 89 F HN -0.328 nan 8.300 nan 0.000 0.580 90 P HA -0.132 nan 4.420 nan 0.000 0.219 90 P C 0.435 177.758 177.300 0.037 0.000 1.146 90 P CA 1.501 64.619 63.100 0.029 0.000 0.808 90 P CB 0.469 32.156 31.700 -0.021 0.000 0.779 91 D N -0.873 119.551 120.400 0.041 0.000 2.369 91 D HA 0.104 4.744 4.640 -0.000 0.000 0.211 91 D C 0.780 177.049 176.300 -0.051 0.000 1.077 91 D CA -0.199 53.799 54.000 -0.004 0.000 0.842 91 D CB 0.113 40.905 40.800 -0.013 0.000 0.947 91 D HN 0.212 nan 8.370 nan 0.000 0.509 92 L N 2.161 123.369 121.223 -0.025 0.000 2.367 92 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 92 L C -2.317 174.504 176.870 -0.082 0.000 1.129 92 L CA -1.355 53.398 54.840 -0.145 0.000 0.839 92 L CB 0.762 42.784 42.059 -0.061 0.000 1.133 92 L HN -0.304 nan 8.230 nan 0.000 0.453 93 P HA 0.040 nan 4.420 nan 0.000 0.263 93 P C -0.692 176.673 177.300 0.109 0.000 1.195 93 P CA 0.196 63.308 63.100 0.019 0.000 0.762 93 P CB 0.363 32.112 31.700 0.082 0.000 0.799 94 K N 1.225 121.677 120.400 0.086 0.000 3.512 94 K HA -0.254 4.065 4.320 -0.000 0.000 0.309 94 K C 1.195 177.853 176.600 0.097 0.000 1.350 94 K CA 0.868 57.210 56.287 0.092 0.000 0.960 94 K CB -2.291 30.268 32.500 0.099 0.000 1.290 94 K HN 0.501 nan 8.250 nan 0.000 0.454 95 A N 1.180 124.061 122.820 0.102 0.000 2.032 95 A HA -0.015 4.305 4.320 -0.000 0.000 0.221 95 A C 2.425 180.079 177.584 0.118 0.000 1.165 95 A CA 2.130 54.244 52.037 0.128 0.000 0.645 95 A CB -0.447 18.646 19.000 0.155 0.000 0.807 95 A HN 0.590 nan 8.150 nan 0.000 0.453 96 A N -1.304 121.572 122.820 0.092 0.000 2.019 96 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 96 A C 1.863 179.508 177.584 0.103 0.000 1.164 96 A CA 1.709 53.796 52.037 0.084 0.000 0.644 96 A CB -0.251 18.787 19.000 0.062 0.000 0.805 96 A HN 0.495 nan 8.150 nan 0.000 0.449 97 Q N -0.927 118.940 119.800 0.111 0.000 2.246 97 Q HA 0.360 4.700 4.340 -0.000 0.000 0.202 97 Q C -0.300 175.786 176.000 0.144 0.000 0.883 97 Q CA 0.305 56.193 55.803 0.141 0.000 0.952 97 Q CB 0.272 29.091 28.738 0.136 0.000 1.078 97 Q HN 0.639 nan 8.270 nan 0.000 0.493 98 M N 2.337 122.008 119.600 0.117 0.000 2.027 98 M HA 0.364 4.843 4.480 -0.000 0.000 0.329 98 M C -2.440 173.934 176.300 0.124 0.000 0.971 98 M CA -1.998 53.347 55.300 0.076 0.000 0.933 98 M CB 1.544 34.177 32.600 0.056 0.000 1.392 98 M HN -0.192 nan 8.290 nan 0.000 0.394 99 P HA 0.100 nan 4.420 nan 0.000 0.275 99 P C 0.967 178.337 177.300 0.116 0.000 1.228 99 P CA -0.340 62.865 63.100 0.175 0.000 0.786 99 P CB 1.190 33.038 31.700 0.247 0.000 0.927 100 V N 3.541 123.528 119.914 0.122 0.000 2.277 100 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 100 V C 2.747 178.822 176.094 -0.031 0.000 1.067 100 V CA 2.912 65.231 62.300 0.032 0.000 1.047 100 V CB -1.429 30.399 31.823 0.008 0.000 0.649 100 V HN 0.700 nan 8.190 nan 0.000 0.447 101 R N 0.471 120.988 120.500 0.029 0.000 2.170 101 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 101 R C 2.174 178.500 176.300 0.044 0.000 1.145 101 R CA 2.263 58.406 56.100 0.070 0.000 0.984 101 R CB -0.803 29.579 30.300 0.138 0.000 0.869 101 R HN 0.503 nan 8.270 nan 0.000 0.455 102 I N 1.054 121.573 120.570 -0.085 0.000 2.830 102 I HA -0.132 4.038 4.170 -0.000 0.000 0.263 102 I C 1.717 177.658 176.117 -0.294 0.000 1.230 102 I CA 0.731 61.844 61.300 -0.312 0.000 1.480 102 I CB 0.138 37.834 38.000 -0.507 0.000 1.095 102 I HN 0.245 nan 8.210 nan 0.000 0.455 103 L N -0.157 120.914 121.223 -0.254 0.000 2.291 103 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 103 L C 1.964 178.483 176.870 -0.584 0.000 1.120 103 L CA 0.906 55.539 54.840 -0.345 0.000 0.799 103 L CB -0.225 41.650 42.059 -0.307 0.000 0.925 103 L HN 0.285 nan 8.230 nan 0.000 0.446 104 L N -0.338 120.588 121.223 -0.497 0.000 2.556 104 L HA 0.058 4.397 4.340 -0.000 0.000 0.226 104 L C 1.440 178.087 176.870 -0.373 0.000 1.089 104 L CA 0.105 54.603 54.840 -0.570 0.000 0.864 104 L CB -0.157 41.743 42.059 -0.265 0.000 1.067 104 L HN 0.370 nan 8.230 nan 0.000 0.477 105 N N -1.971 116.522 118.700 -0.346 0.000 2.230 105 N HA -0.094 4.646 4.740 -0.000 0.000 0.202 105 N C 0.377 175.786 175.510 -0.167 0.000 1.119 105 N CA -0.232 52.634 53.050 -0.307 0.000 0.851 105 N CB -0.282 37.998 38.487 -0.345 0.000 0.990 105 N HN 0.182 nan 8.380 nan 0.000 0.497 106 H N -0.307 118.694 119.070 -0.114 0.000 2.820 106 H HA -0.128 4.427 4.556 -0.000 0.000 0.295 106 H C -0.215 175.057 175.328 -0.093 0.000 1.187 106 H CA 0.874 56.867 56.048 -0.091 0.000 1.144 106 H CB -1.544 28.183 29.762 -0.059 0.000 1.354 106 H HN 0.528 nan 8.280 nan 0.000 0.395 107 R N 0.035 120.456 120.500 -0.132 0.000 2.600 107 R HA 0.111 4.451 4.340 -0.000 0.000 0.392 107 R C 1.685 177.815 176.300 -0.283 0.000 1.032 107 R CA 0.689 56.662 56.100 -0.211 0.000 1.139 107 R CB 0.646 30.816 30.300 -0.216 0.000 1.400 107 R HN 0.303 nan 8.270 nan 0.000 0.566 108 S N -0.704 114.878 115.700 -0.198 0.000 2.414 108 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 108 S C 1.662 176.233 174.600 -0.048 0.000 1.022 108 S CA 0.841 58.922 58.200 -0.198 0.000 0.958 108 S CB 0.122 63.223 63.200 -0.166 0.000 0.797 108 S HN 0.431 nan 8.310 nan 0.000 0.493 109 G N 1.014 109.860 108.800 0.076 0.000 2.162 109 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 109 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 109 G C 0.004 174.831 174.900 -0.120 0.000 0.976 109 G CA 0.341 45.410 45.100 -0.052 0.000 0.655 109 G HN 0.563 nan 8.290 nan 0.000 0.533 110 L N 2.302 123.465 121.223 -0.101 0.000 2.485 110 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 110 L C -1.044 175.685 176.870 -0.235 0.000 1.207 110 L CA -1.344 53.388 54.840 -0.180 0.000 0.855 110 L CB 0.323 42.303 42.059 -0.131 0.000 1.114 110 L HN 0.039 nan 8.230 nan 0.000 0.485 111 P HA 0.094 nan 4.420 nan 0.000 0.276 111 P C -1.143 176.040 177.300 -0.194 0.000 1.230 111 P CA -0.298 62.607 63.100 -0.325 0.000 0.776 111 P CB 1.113 32.516 31.700 -0.495 0.000 0.888 112 D N 0.931 121.274 120.400 -0.095 0.000 2.326 112 D HA 0.370 5.010 4.640 -0.000 0.000 0.251 112 D C 0.608 176.936 176.300 0.047 0.000 1.023 112 D CA -0.470 53.495 54.000 -0.059 0.000 0.966 112 D CB 0.615 41.351 40.800 -0.106 0.000 1.156 112 D HN 0.340 nan 8.370 nan 0.000 0.494 113 F N -0.542 119.471 119.950 0.104 0.000 2.694 113 F HA 0.367 4.894 4.527 -0.000 0.000 0.292 113 F C 1.761 177.682 175.800 0.201 0.000 1.121 113 F CA -0.332 57.796 58.000 0.213 0.000 1.352 113 F CB -0.371 38.780 39.000 0.252 0.000 1.107 113 F HN 0.280 nan 8.300 nan 0.000 0.597 114 E N 1.557 121.549 120.200 -0.347 0.000 2.058 114 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 114 E C 1.711 178.344 176.600 0.054 0.000 0.997 114 E CA 2.086 58.388 56.400 -0.164 0.000 0.801 114 E CB -0.425 29.094 29.700 -0.301 0.000 0.746 114 E HN 0.431 nan 8.360 nan 0.000 0.450 115 T N 0.287 114.865 114.554 0.039 0.000 2.881 115 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 115 T C 1.937 176.696 174.700 0.099 0.000 1.068 115 T CA 1.352 63.488 62.100 0.060 0.000 1.131 115 T CB -0.069 68.823 68.868 0.042 0.000 0.871 115 T HN 0.075 nan 8.240 nan 0.000 0.479 116 S N 0.357 116.154 115.700 0.163 0.000 2.458 116 S HA 0.277 4.747 4.470 -0.000 0.000 0.223 116 S C 0.817 175.617 174.600 0.333 0.000 1.019 116 S CA -0.033 58.276 58.200 0.183 0.000 0.937 116 S CB -0.117 63.114 63.200 0.052 0.000 0.788 116 S HN 0.451 nan 8.310 nan 0.000 0.511 117 M N 4.239 124.072 119.600 0.388 0.000 2.217 117 M HA 0.161 4.640 4.480 -0.000 0.000 0.352 117 M C -2.383 174.062 176.300 0.242 0.000 1.376 117 M CA -1.989 53.483 55.300 0.287 0.000 1.107 117 M CB 0.556 33.299 32.600 0.239 0.000 1.723 117 M HN -0.060 nan 8.290 nan 0.000 0.461 118 P HA -0.073 nan 4.420 nan 0.000 0.266 118 P C 0.023 177.447 177.300 0.207 0.000 1.195 118 P CA 0.132 63.316 63.100 0.140 0.000 0.768 118 P CB 0.561 32.312 31.700 0.084 0.000 0.838 119 M N 2.910 122.603 119.600 0.155 0.000 2.175 119 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 119 M C 0.300 176.751 176.300 0.252 0.000 1.063 119 M CA 1.676 57.124 55.300 0.246 0.000 1.119 119 M CB 0.045 32.713 32.600 0.113 0.000 1.377 119 M HN 0.232 nan 8.290 nan 0.000 0.415 120 I N 0.350 120.920 120.570 -0.001 0.000 2.389 120 I HA 0.354 4.523 4.170 -0.000 0.000 0.288 120 I C -0.593 175.477 176.117 -0.079 0.000 0.999 120 I CA -0.625 60.603 61.300 -0.120 0.000 1.129 120 I CB 1.751 39.435 38.000 -0.528 0.000 1.288 120 I HN 0.007 nan 8.210 nan 0.000 0.444 121 S N 3.552 119.229 115.700 -0.038 0.000 2.578 121 S HA 0.270 4.740 4.470 -0.000 0.000 0.285 121 S C -0.963 173.607 174.600 -0.049 0.000 1.126 121 S CA -0.618 57.551 58.200 -0.051 0.000 0.878 121 S CB 1.511 64.694 63.200 -0.028 0.000 1.091 121 S HN 0.620 nan 8.310 nan 0.000 0.450 122 D N 1.888 122.251 120.400 -0.061 0.000 2.395 122 D HA 0.154 4.794 4.640 -0.000 0.000 0.213 122 D C 0.333 176.579 176.300 -0.091 0.000 1.110 122 D CA -0.029 53.935 54.000 -0.059 0.000 0.835 122 D CB 0.389 41.159 40.800 -0.050 0.000 0.965 122 D HN 0.475 nan 8.370 nan 0.000 0.505 123 K N 0.811 121.134 120.400 -0.128 0.000 2.485 123 K HA 0.097 4.417 4.320 -0.000 0.000 0.277 123 K C -0.222 176.264 176.600 -0.189 0.000 0.990 123 K CA 0.243 56.392 56.287 -0.229 0.000 0.994 123 K CB 0.547 32.806 32.500 -0.402 0.000 0.906 123 K HN -0.222 nan 8.250 nan 0.000 0.488 124 S N 3.001 118.570 115.700 -0.217 0.000 2.508 124 S HA 0.313 4.783 4.470 -0.000 0.000 0.284 124 S C -1.267 173.197 174.600 -0.227 0.000 1.192 124 S CA -0.670 57.450 58.200 -0.132 0.000 1.070 124 S CB 0.394 63.538 63.200 -0.093 0.000 1.004 124 S HN 0.467 nan 8.310 nan 0.000 0.493 125 W N 1.505 122.717 121.300 -0.146 0.000 2.570 125 W HA 0.506 5.165 4.660 -0.000 0.000 0.337 125 W C 0.684 177.141 176.519 -0.105 0.000 1.067 125 W CA -0.602 56.655 57.345 -0.146 0.000 1.229 125 W CB 1.212 30.552 29.460 -0.201 0.000 1.355 125 W HN 0.624 nan 8.180 nan 0.000 0.555 126 T N -1.142 113.520 114.554 0.179 0.000 2.952 126 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 126 T C 0.864 175.662 174.700 0.164 0.000 1.024 126 T CA -0.231 61.952 62.100 0.138 0.000 1.029 126 T CB 1.699 70.626 68.868 0.099 0.000 1.094 126 T HN 0.518 nan 8.240 nan 0.000 0.515 127 A N 0.758 123.673 122.820 0.158 0.000 1.858 127 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 127 A C 2.331 179.990 177.584 0.124 0.000 1.190 127 A CA 1.965 54.088 52.037 0.144 0.000 0.617 127 A CB -1.324 17.803 19.000 0.212 0.000 0.827 127 A HN 0.857 nan 8.150 nan 0.000 0.443 128 Q N -0.033 119.854 119.800 0.146 0.000 2.170 128 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 128 Q C 1.882 177.974 176.000 0.153 0.000 0.976 128 Q CA 2.167 58.053 55.803 0.138 0.000 0.858 128 Q CB -0.361 28.459 28.738 0.137 0.000 0.907 128 Q HN 0.772 nan 8.270 nan 0.000 0.433 129 E N -0.665 119.640 120.200 0.174 0.000 2.106 129 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 129 E C 1.781 178.586 176.600 0.341 0.000 0.984 129 E CA 1.110 57.653 56.400 0.239 0.000 0.806 129 E CB -0.104 29.723 29.700 0.212 0.000 0.750 129 E HN 0.501 nan 8.360 nan 0.000 0.458 130 I N 0.148 120.844 120.570 0.210 0.000 2.252 130 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 130 I C 2.291 178.478 176.117 0.117 0.000 1.102 130 I CA 0.487 61.766 61.300 -0.036 0.000 1.385 130 I CB -0.026 37.688 38.000 -0.477 0.000 1.064 130 I HN 0.034 nan 8.210 nan 0.000 0.414 131 V N 0.825 120.824 119.914 0.142 0.000 2.261 131 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 131 V C 2.092 178.399 176.094 0.355 0.000 1.047 131 V CA 2.047 64.484 62.300 0.228 0.000 1.015 131 V CB -0.700 31.203 31.823 0.132 0.000 0.642 131 V HN 0.392 nan 8.190 nan 0.000 0.446 132 D N -0.348 120.220 120.400 0.279 0.000 2.116 132 D HA -0.224 4.415 4.640 -0.000 0.000 0.193 132 D C 1.891 178.395 176.300 0.340 0.000 0.998 132 D CA 1.548 55.709 54.000 0.269 0.000 0.836 132 D CB -0.457 40.468 40.800 0.207 0.000 0.951 132 D HN 0.443 nan 8.370 nan 0.000 0.449 133 F N 1.736 121.840 119.950 0.257 0.000 2.095 133 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 133 F C 2.469 178.460 175.800 0.319 0.000 1.104 133 F CA 1.413 59.615 58.000 0.336 0.000 1.232 133 F CB -0.249 38.993 39.000 0.403 0.000 0.987 133 F HN -0.163 nan 8.300 nan 0.000 0.475 134 S N 0.445 116.372 115.700 0.380 0.000 2.365 134 S HA -0.254 4.216 4.470 -0.000 0.000 0.221 134 S C 1.880 176.478 174.600 -0.004 0.000 1.037 134 S CA 1.929 60.249 58.200 0.200 0.000 1.060 134 S CB -1.023 62.300 63.200 0.206 0.000 0.974 134 S HN 0.390 nan 8.310 nan 0.000 0.427 135 F N 1.435 121.410 119.950 0.041 0.000 2.202 135 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 135 F C 2.555 178.307 175.800 -0.081 0.000 1.082 135 F CA 1.339 59.331 58.000 -0.012 0.000 1.313 135 F CB -0.224 38.774 39.000 -0.002 0.000 1.024 135 F HN 0.091 nan 8.300 nan 0.000 0.495 136 R N -0.801 119.697 120.500 -0.004 0.000 2.073 136 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 136 R C 1.466 177.490 176.300 -0.460 0.000 1.120 136 R CA 1.831 57.769 56.100 -0.270 0.000 0.967 136 R CB -0.236 29.818 30.300 -0.409 0.000 0.862 136 R HN 0.329 nan 8.270 nan 0.000 0.436 137 H N -1.621 117.322 119.070 -0.212 0.000 2.788 137 H HA 0.317 4.873 4.556 -0.000 0.000 0.262 137 H C 0.767 176.007 175.328 -0.147 0.000 0.968 137 H CA 0.141 56.048 56.048 -0.236 0.000 1.218 137 H CB 0.699 30.181 29.762 -0.466 0.000 1.443 137 H HN 0.285 nan 8.280 nan 0.000 0.478 138 G N 0.466 109.242 108.800 -0.040 0.000 2.563 138 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 138 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 138 G C -0.774 174.071 174.900 -0.091 0.000 1.309 138 G CA -0.354 44.710 45.100 -0.061 0.000 1.022 138 G HN 0.065 nan 8.290 nan 0.000 0.501 139 V N 0.327 120.181 119.914 -0.101 0.000 2.378 139 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 139 V C 0.032 176.039 176.094 -0.146 0.000 1.016 139 V CA -0.545 61.694 62.300 -0.101 0.000 0.840 139 V CB 1.193 32.972 31.823 -0.074 0.000 0.994 139 V HN 0.788 nan 8.190 nan 0.000 0.431 140 Q N 4.617 124.331 119.800 -0.144 0.000 2.267 140 Q HA 0.440 4.780 4.340 -0.000 0.000 0.255 140 Q C -0.481 175.444 176.000 -0.126 0.000 0.923 140 Q CA -0.249 55.463 55.803 -0.152 0.000 0.925 140 Q CB 1.051 29.729 28.738 -0.100 0.000 1.195 140 Q HN 0.675 nan 8.270 nan 0.000 0.417 141 K N 1.996 122.285 120.400 -0.184 0.000 2.303 141 K HA 0.365 4.685 4.320 -0.000 0.000 0.233 141 K C -0.719 175.822 176.600 -0.098 0.000 1.046 141 K CA -1.046 55.115 56.287 -0.210 0.000 0.895 141 K CB 0.909 33.093 32.500 -0.527 0.000 1.220 141 K HN 0.538 nan 8.250 nan 0.000 0.470 142 E N 2.001 122.190 120.200 -0.017 0.000 2.373 142 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 142 E C -2.372 174.313 176.600 0.142 0.000 1.032 142 E CA -1.993 54.455 56.400 0.080 0.000 0.889 142 E CB 0.106 29.878 29.700 0.120 0.000 0.984 142 E HN 0.212 nan 8.360 nan 0.000 0.425 143 P HA -0.126 nan 4.420 nan 0.000 0.265 143 P C -0.485 176.917 177.300 0.170 0.000 1.187 143 P CA 0.475 63.582 63.100 0.012 0.000 0.766 143 P CB 0.100 31.788 31.700 -0.020 0.000 0.820 144 W N -0.385 120.978 121.300 0.106 0.000 3.160 144 W HA -0.284 4.376 4.660 -0.000 0.000 0.299 144 W C 1.581 178.096 176.519 -0.007 0.000 1.141 144 W CA 0.982 58.342 57.345 0.025 0.000 0.612 144 W CB -3.021 26.459 29.460 0.033 0.000 2.186 144 W HN 0.677 nan 8.180 nan 0.000 1.364 145 H N -0.672 118.494 119.070 0.160 0.000 2.390 145 H HA 0.285 4.841 4.556 -0.000 0.000 0.298 145 H C 1.494 176.882 175.328 0.100 0.000 1.106 145 H CA 1.752 57.864 56.048 0.107 0.000 1.297 145 H CB -0.284 29.512 29.762 0.056 0.000 1.375 145 H HN 0.337 nan 8.280 nan 0.000 0.509 146 G N -0.810 107.568 108.800 -0.704 0.000 2.341 146 G HA2 0.190 4.150 3.960 -0.000 0.000 0.293 146 G HA3 0.190 4.150 3.960 -0.000 0.000 0.293 146 G C -1.567 173.001 174.900 -0.553 0.000 1.298 146 G CA -0.433 44.411 45.100 -0.428 0.000 0.868 146 G HN 0.302 nan 8.290 nan 0.000 0.540 147 M N 1.169 120.658 119.600 -0.184 0.000 2.120 147 M HA 0.641 5.121 4.480 -0.000 0.000 0.354 147 M C -0.519 175.819 176.300 0.064 0.000 1.287 147 M CA -0.060 55.214 55.300 -0.044 0.000 1.103 147 M CB 0.556 33.182 32.600 0.043 0.000 1.623 147 M HN 0.703 nan 8.290 nan 0.000 0.471 148 E N 4.783 125.076 120.200 0.155 0.000 2.281 148 E HA 0.179 4.529 4.350 -0.000 0.000 0.266 148 E C -1.916 174.828 176.600 0.240 0.000 0.893 148 E CA -0.578 55.962 56.400 0.232 0.000 0.798 148 E CB 1.324 31.206 29.700 0.303 0.000 1.245 148 E HN 0.608 nan 8.360 nan 0.000 0.410 149 Y N 3.495 123.847 120.300 0.086 0.000 2.802 149 Y HA 0.070 4.620 4.550 -0.000 0.000 0.333 149 Y C -0.376 175.642 175.900 0.197 0.000 1.244 149 Y CA 1.039 59.164 58.100 0.042 0.000 1.558 149 Y CB 0.658 39.135 38.460 0.028 0.000 1.233 149 Y HN 0.351 nan 8.280 nan 0.000 0.547 150 S N 6.154 121.937 115.700 0.137 0.000 2.640 150 S HA 0.326 4.795 4.470 -0.000 0.000 0.320 150 S C 0.330 174.947 174.600 0.029 0.000 1.097 150 S CA -0.880 57.369 58.200 0.082 0.000 1.092 150 S CB 0.349 63.583 63.200 0.056 0.000 0.988 150 S HN 0.886 nan 8.310 nan 0.000 0.470 151 N N 3.040 121.748 118.700 0.012 0.000 2.250 151 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 151 N C 1.328 176.997 175.510 0.264 0.000 1.017 151 N CA 1.195 54.291 53.050 0.076 0.000 0.866 151 N CB -0.276 38.075 38.487 -0.226 0.000 0.985 151 N HN 0.589 nan 8.380 nan 0.000 0.429 152 T N 0.643 115.326 114.554 0.216 0.000 2.720 152 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 152 T C 2.019 176.775 174.700 0.094 0.000 1.037 152 T CA 1.420 63.673 62.100 0.254 0.000 1.144 152 T CB -0.669 68.289 68.868 0.151 0.000 0.864 152 T HN 0.373 nan 8.240 nan 0.000 0.444 153 G N -0.104 108.703 108.800 0.012 0.000 2.442 153 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 153 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 153 G C 1.233 176.021 174.900 -0.187 0.000 1.141 153 G CA 0.606 45.629 45.100 -0.129 0.000 0.763 153 G HN 0.519 nan 8.290 nan 0.000 0.554 154 Y N 0.074 120.324 120.300 -0.084 0.000 2.337 154 Y HA 0.007 4.557 4.550 -0.000 0.000 0.293 154 Y C 2.971 178.825 175.900 -0.076 0.000 1.123 154 Y CA 0.532 58.580 58.100 -0.087 0.000 1.201 154 Y CB -0.061 38.356 38.460 -0.072 0.000 1.011 154 Y HN 0.047 nan 8.280 nan 0.000 0.545 155 V N 0.179 120.167 119.914 0.123 0.000 2.343 155 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 155 V C 2.180 178.277 176.094 0.004 0.000 1.051 155 V CA 1.714 64.049 62.300 0.059 0.000 1.036 155 V CB -0.728 31.142 31.823 0.080 0.000 0.654 155 V HN 0.400 nan 8.190 nan 0.000 0.451 156 L N 0.056 121.245 121.223 -0.058 0.000 2.083 156 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 156 L C 2.714 179.597 176.870 0.022 0.000 1.083 156 L CA 1.444 56.215 54.840 -0.114 0.000 0.752 156 L CB -0.781 41.080 42.059 -0.330 0.000 0.899 156 L HN 0.359 nan 8.230 nan 0.000 0.433 157 A N 0.364 123.119 122.820 -0.107 0.000 1.933 157 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 157 A C 2.413 179.914 177.584 -0.138 0.000 1.175 157 A CA 1.616 53.545 52.037 -0.180 0.000 0.628 157 A CB -1.173 17.652 19.000 -0.292 0.000 0.814 157 A HN 0.433 nan 8.150 nan 0.000 0.444 158 G N -0.514 108.207 108.800 -0.131 0.000 2.422 158 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 158 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 158 G C 1.614 176.576 174.900 0.103 0.000 1.146 158 G CA 1.208 46.213 45.100 -0.159 0.000 0.769 158 G HN 0.491 nan 8.290 nan 0.000 0.547 159 M N -0.071 119.617 119.600 0.146 0.000 2.175 159 M HA 0.116 4.596 4.480 -0.000 0.000 0.264 159 M C 2.480 178.843 176.300 0.106 0.000 1.063 159 M CA 1.005 56.448 55.300 0.240 0.000 1.119 159 M CB -0.271 32.577 32.600 0.414 0.000 1.377 159 M HN 0.178 nan 8.290 nan 0.000 0.415 160 I N 0.247 120.764 120.570 -0.088 0.000 2.252 160 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 160 I C 2.255 178.214 176.117 -0.264 0.000 1.102 160 I CA 1.290 62.292 61.300 -0.495 0.000 1.385 160 I CB -0.401 37.048 38.000 -0.920 0.000 1.064 160 I HN 0.253 nan 8.210 nan 0.000 0.414 161 I N 1.045 121.515 120.570 -0.167 0.000 2.163 161 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 161 I C 2.862 178.948 176.117 -0.051 0.000 1.085 161 I CA 1.518 62.736 61.300 -0.136 0.000 1.347 161 I CB -0.550 37.412 38.000 -0.062 0.000 1.044 161 I HN 0.189 nan 8.210 nan 0.000 0.408 162 A N -0.024 122.828 122.820 0.053 0.000 1.902 162 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 162 A C 2.369 179.989 177.584 0.060 0.000 1.181 162 A CA 1.797 53.872 52.037 0.063 0.000 0.623 162 A CB -1.046 18.024 19.000 0.118 0.000 0.818 162 A HN 0.526 nan 8.150 nan 0.000 0.443 163 H N -0.232 118.852 119.070 0.022 0.000 2.293 163 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 163 H C 1.851 177.212 175.328 0.055 0.000 1.082 163 H CA 1.857 57.941 56.048 0.061 0.000 1.308 163 H CB -0.034 29.812 29.762 0.140 0.000 1.375 163 H HN 0.390 nan 8.280 nan 0.000 0.495 164 E N -0.141 120.154 120.200 0.158 0.000 2.118 164 E HA -0.113 4.236 4.350 -0.000 0.000 0.195 164 E C 2.263 178.841 176.600 -0.038 0.000 0.992 164 E CA 1.791 58.245 56.400 0.089 0.000 0.804 164 E CB -0.469 29.289 29.700 0.096 0.000 0.741 164 E HN 0.722 nan 8.360 nan 0.000 0.458 165 T N -3.693 110.817 114.554 -0.072 0.000 3.051 165 T HA 0.254 4.604 4.350 -0.000 0.000 0.255 165 T C 1.600 176.265 174.700 -0.059 0.000 1.085 165 T CA 0.847 62.904 62.100 -0.071 0.000 1.109 165 T CB 0.300 69.116 68.868 -0.087 0.000 0.921 165 T HN 0.242 nan 8.240 nan 0.000 0.488 166 G N 1.232 109.985 108.800 -0.078 0.000 2.162 166 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 166 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 166 G C -0.075 174.794 174.900 -0.052 0.000 0.976 166 G CA 0.484 45.538 45.100 -0.077 0.000 0.655 166 G HN 0.724 nan 8.290 nan 0.000 0.533 167 K N -0.142 120.227 120.400 -0.051 0.000 2.482 167 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 167 K C -2.815 173.716 176.600 -0.115 0.000 0.969 167 K CA -2.365 53.883 56.287 -0.066 0.000 0.842 167 K CB 2.293 34.764 32.500 -0.047 0.000 1.359 167 K HN -0.106 nan 8.250 nan 0.000 0.441 168 P HA -0.106 nan 4.420 nan 0.000 0.266 168 P C -0.042 177.038 177.300 -0.367 0.000 1.193 168 P CA 0.241 63.036 63.100 -0.507 0.000 0.770 168 P CB 0.125 31.298 31.700 -0.878 0.000 0.836 169 Y N 0.710 120.886 120.300 -0.207 0.000 2.384 169 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 169 Y C 1.997 177.891 175.900 -0.010 0.000 1.152 169 Y CA 1.301 59.376 58.100 -0.041 0.000 1.258 169 Y CB -2.071 36.408 38.460 0.031 0.000 0.979 169 Y HN 0.305 nan 8.280 nan 0.000 0.549 170 S N -0.105 115.465 115.700 -0.216 0.000 2.383 170 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 170 S C 1.506 176.075 174.600 -0.051 0.000 1.030 170 S CA 1.445 59.621 58.200 -0.039 0.000 1.002 170 S CB -0.661 62.520 63.200 -0.031 0.000 0.829 170 S HN 0.517 nan 8.310 nan 0.000 0.467 171 D N 1.024 121.387 120.400 -0.062 0.000 2.097 171 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 171 D C 1.847 178.133 176.300 -0.024 0.000 0.989 171 D CA 1.659 55.637 54.000 -0.035 0.000 0.827 171 D CB -0.693 40.092 40.800 -0.026 0.000 0.966 171 D HN 0.652 nan 8.370 nan 0.000 0.456 172 H N 0.177 119.201 119.070 -0.078 0.000 2.321 172 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 172 H C 1.950 177.195 175.328 -0.138 0.000 1.087 172 H CA 1.140 57.148 56.048 -0.068 0.000 1.319 172 H CB -0.350 29.401 29.762 -0.018 0.000 1.379 172 H HN -0.035 nan 8.280 nan 0.000 0.501 173 L N 0.468 121.553 121.223 -0.231 0.000 2.083 173 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 173 L C 2.754 179.006 176.870 -1.030 0.000 1.083 173 L CA 1.894 56.405 54.840 -0.548 0.000 0.752 173 L CB -0.743 41.054 42.059 -0.435 0.000 0.899 173 L HN 0.290 nan 8.230 nan 0.000 0.433 174 R N -0.841 119.204 120.500 -0.758 0.000 2.062 174 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 174 R C 2.497 178.654 176.300 -0.239 0.000 1.128 174 R CA 1.472 57.255 56.100 -0.527 0.000 0.960 174 R CB -0.140 30.088 30.300 -0.121 0.000 0.855 174 R HN 0.490 nan 8.270 nan 0.000 0.432 175 S N -0.076 115.515 115.700 -0.181 0.000 2.406 175 S HA -0.001 4.468 4.470 -0.000 0.000 0.228 175 S C 1.786 176.320 174.600 -0.111 0.000 1.020 175 S CA 0.353 58.495 58.200 -0.096 0.000 0.965 175 S CB 0.001 63.170 63.200 -0.052 0.000 0.798 175 S HN 0.290 nan 8.310 nan 0.000 0.488 176 R N 0.142 120.516 120.500 -0.210 0.000 2.265 176 R HA 0.475 4.815 4.340 -0.000 0.000 0.194 176 R C 1.444 177.672 176.300 -0.119 0.000 0.931 176 R CA 0.442 56.428 56.100 -0.190 0.000 1.032 176 R CB -0.217 29.867 30.300 -0.359 0.000 0.980 176 R HN 0.507 nan 8.270 nan 0.000 0.497 177 I N -1.400 119.085 120.570 -0.141 0.000 3.669 177 I HA 0.043 4.213 4.170 -0.000 0.000 0.255 177 I C 1.283 177.525 176.117 0.208 0.000 1.144 177 I CA 0.096 61.423 61.300 0.045 0.000 1.447 177 I CB -0.191 37.866 38.000 0.095 0.000 1.622 177 I HN -0.212 nan 8.210 nan 0.000 0.435 178 F N 2.096 122.063 119.950 0.028 0.000 2.075 178 F HA -0.114 4.412 4.527 -0.000 0.000 0.297 178 F C 2.716 178.505 175.800 -0.018 0.000 1.113 178 F CA 1.236 59.227 58.000 -0.015 0.000 1.218 178 F CB -1.629 37.308 39.000 -0.105 0.000 0.984 178 F HN 0.037 nan 8.300 nan 0.000 0.472 179 A N 0.679 123.591 122.820 0.153 0.000 1.855 179 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 179 A C 0.053 177.676 177.584 0.064 0.000 1.191 179 A CA 1.431 53.516 52.037 0.079 0.000 0.613 179 A CB -2.133 16.891 19.000 0.040 0.000 0.829 179 A HN 0.271 nan 8.150 nan 0.000 0.442 180 P HA -0.055 nan 4.420 nan 0.000 0.223 180 P C 0.812 178.153 177.300 0.067 0.000 1.144 180 P CA 0.834 63.965 63.100 0.052 0.000 0.783 180 P CB -0.010 31.715 31.700 0.043 0.000 0.771 181 L N -3.151 118.130 121.223 0.098 0.000 2.693 181 L HA 0.351 4.691 4.340 -0.000 0.000 0.235 181 L C 1.131 178.048 176.870 0.078 0.000 1.127 181 L CA 0.291 55.193 54.840 0.103 0.000 0.914 181 L CB -0.510 41.648 42.059 0.165 0.000 1.193 181 L HN 0.034 nan 8.230 nan 0.000 0.502 182 G N 1.422 110.259 108.800 0.062 0.000 2.246 182 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 182 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 182 G C 0.147 175.051 174.900 0.007 0.000 1.055 182 G CA 0.039 45.157 45.100 0.031 0.000 0.851 182 G HN 0.297 nan 8.290 nan 0.000 0.500 183 M N -0.292 119.312 119.600 0.007 0.000 2.319 183 M HA 0.315 4.795 4.480 -0.000 0.000 0.343 183 M C 1.324 177.496 176.300 -0.212 0.000 1.364 183 M CA 0.129 55.374 55.300 -0.092 0.000 1.292 183 M CB 0.746 33.286 32.600 -0.101 0.000 1.432 183 M HN 0.166 nan 8.290 nan 0.000 0.448 184 K N 0.494 120.767 120.400 -0.211 0.000 2.354 184 K HA 0.068 4.387 4.320 -0.000 0.000 0.194 184 K C -0.018 176.308 176.600 -0.456 0.000 1.045 184 K CA 0.409 56.544 56.287 -0.253 0.000 1.026 184 K CB 0.676 33.116 32.500 -0.101 0.000 0.866 184 K HN 0.544 nan 8.250 nan 0.000 0.530 185 D N 1.392 121.531 120.400 -0.434 0.000 2.587 185 D HA 0.067 4.707 4.640 -0.000 0.000 0.233 185 D C -0.638 175.261 176.300 -0.668 0.000 1.213 185 D CA 0.333 54.068 54.000 -0.440 0.000 0.827 185 D CB 0.951 41.723 40.800 -0.047 0.000 1.006 185 D HN -0.073 nan 8.370 nan 0.000 0.490 186 T N 0.469 114.326 114.554 -1.162 0.000 2.841 186 T HA 0.344 4.694 4.350 -0.000 0.000 0.285 186 T C -0.523 173.490 174.700 -1.145 0.000 0.991 186 T CA -0.659 60.836 62.100 -1.009 0.000 0.966 186 T CB 1.762 69.892 68.868 -1.229 0.000 0.962 186 T HN 0.029 nan 8.240 nan 0.000 0.438 187 W N 1.463 122.585 121.300 -0.297 0.000 2.950 187 W HA 0.557 5.217 4.660 -0.000 0.000 0.340 187 W C -0.949 175.549 176.519 -0.036 0.000 1.139 187 W CA -0.997 56.303 57.345 -0.075 0.000 1.188 187 W CB 1.803 31.285 29.460 0.038 0.000 1.426 187 W HN 0.233 nan 8.180 nan 0.000 0.531 188 V N 2.071 122.194 119.914 0.349 0.000 2.318 188 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 188 V C 1.098 177.349 176.094 0.263 0.000 1.030 188 V CA 0.092 62.568 62.300 0.293 0.000 0.844 188 V CB 0.551 32.581 31.823 0.344 0.000 1.015 188 V HN 0.912 nan 8.190 nan 0.000 0.460 189 G N 3.197 112.115 108.800 0.197 0.000 2.470 189 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 189 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 189 G C 1.317 176.297 174.900 0.133 0.000 1.121 189 G CA 1.225 46.437 45.100 0.187 0.000 0.766 189 G HN 0.622 nan 8.290 nan 0.000 0.553 190 T N -0.307 114.286 114.554 0.066 0.000 2.942 190 T HA 0.013 4.363 4.350 -0.000 0.000 0.265 190 T C 1.667 176.177 174.700 -0.317 0.000 1.062 190 T CA 0.782 62.794 62.100 -0.147 0.000 1.139 190 T CB -0.136 68.588 68.868 -0.241 0.000 0.883 190 T HN 0.413 nan 8.240 nan 0.000 0.468 191 H N 0.206 119.283 119.070 0.012 0.000 2.893 191 H HA 0.416 4.972 4.556 -0.000 0.000 0.270 191 H C 0.091 175.445 175.328 0.045 0.000 1.095 191 H CA 0.071 56.105 56.048 -0.024 0.000 1.186 191 H CB 1.141 30.813 29.762 -0.151 0.000 1.562 191 H HN 0.417 nan 8.280 nan 0.000 0.536 192 E N 0.836 121.155 120.200 0.199 0.000 2.314 192 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 192 E C -0.768 175.941 176.600 0.181 0.000 0.884 192 E CA -0.585 55.950 56.400 0.225 0.000 0.753 192 E CB 2.413 32.331 29.700 0.363 0.000 1.213 192 E HN -0.105 nan 8.360 nan 0.000 0.432 193 T N 2.575 117.181 114.554 0.087 0.000 2.817 193 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 193 T C -0.555 173.997 174.700 -0.246 0.000 0.964 193 T CA -0.341 61.725 62.100 -0.057 0.000 1.085 193 T CB -0.108 68.697 68.868 -0.105 0.000 0.921 193 T HN 0.327 nan 8.240 nan 0.000 0.502 194 F N 2.133 121.787 119.950 -0.494 0.000 2.538 194 F HA 0.738 5.265 4.527 -0.000 0.000 0.325 194 F C -2.850 172.575 175.800 -0.625 0.000 1.066 194 F CA -3.476 53.934 58.000 -0.983 0.000 0.946 194 F CB 0.318 38.802 39.000 -0.860 0.000 1.199 194 F HN 0.210 nan 8.300 nan 0.000 0.473 195 P HA 0.262 nan 4.420 nan 0.000 0.271 195 P C 0.742 177.841 177.300 -0.335 0.000 1.380 195 P CA 0.016 62.857 63.100 -0.431 0.000 0.992 195 P CB 0.267 31.806 31.700 -0.267 0.000 1.230 196 I N 2.238 122.503 120.570 -0.508 0.000 2.194 196 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 196 I C 2.344 178.409 176.117 -0.086 0.000 1.093 196 I CA 1.445 62.543 61.300 -0.336 0.000 1.355 196 I CB -0.689 37.105 38.000 -0.344 0.000 1.046 196 I HN 0.330 nan 8.210 nan 0.000 0.413 197 E N 2.347 122.494 120.200 -0.088 0.000 2.204 197 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 197 E C 1.914 178.533 176.600 0.031 0.000 0.990 197 E CA 1.214 57.601 56.400 -0.023 0.000 0.821 197 E CB -0.431 29.251 29.700 -0.030 0.000 0.750 197 E HN 0.522 nan 8.360 nan 0.000 0.477 198 R N 0.937 121.455 120.500 0.029 0.000 2.235 198 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 198 R C 0.856 177.243 176.300 0.144 0.000 1.059 198 R CA 0.278 56.418 56.100 0.067 0.000 0.997 198 R CB -0.266 30.067 30.300 0.056 0.000 0.884 198 R HN 0.355 nan 8.270 nan 0.000 0.462 199 E N 1.344 121.627 120.200 0.137 0.000 2.316 199 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 199 E C -0.719 175.885 176.600 0.007 0.000 1.029 199 E CA -0.338 56.121 56.400 0.099 0.000 0.871 199 E CB 0.917 30.734 29.700 0.196 0.000 1.022 199 E HN 0.138 nan 8.360 nan 0.000 0.418 200 A N 5.384 128.069 122.820 -0.226 0.000 2.498 200 A HA 0.089 4.409 4.320 -0.000 0.000 0.239 200 A C 0.247 177.744 177.584 -0.145 0.000 1.068 200 A CA -0.144 51.658 52.037 -0.391 0.000 0.766 200 A CB 0.370 18.863 19.000 -0.845 0.000 1.003 200 A HN 0.628 nan 8.150 nan 0.000 0.497 201 R N 0.897 121.307 120.500 -0.150 0.000 2.694 201 R HA 0.316 4.656 4.340 -0.000 0.000 0.268 201 R C 0.546 176.592 176.300 -0.424 0.000 1.061 201 R CA 0.562 56.475 56.100 -0.311 0.000 1.133 201 R CB 0.442 30.500 30.300 -0.403 0.000 1.020 201 R HN 0.800 nan 8.270 nan 0.000 0.475 202 G N 1.491 109.858 108.800 -0.723 0.000 2.372 202 G HA2 0.496 4.456 3.960 -0.000 0.000 0.323 202 G HA3 0.496 4.456 3.960 -0.000 0.000 0.323 202 G C -1.334 173.088 174.900 -0.797 0.000 1.152 202 G CA -0.377 44.309 45.100 -0.690 0.000 0.906 202 G HN 0.387 nan 8.290 nan 0.000 0.460 203 Y N 2.008 122.248 120.300 -0.099 0.000 2.331 203 Y HA 0.431 4.981 4.550 -0.000 0.000 0.334 203 Y C 0.374 176.241 175.900 -0.054 0.000 0.960 203 Y CA -1.112 56.916 58.100 -0.120 0.000 1.130 203 Y CB 1.953 40.337 38.460 -0.127 0.000 1.164 203 Y HN 0.194 nan 8.280 nan 0.000 0.458 204 M N 3.472 123.092 119.600 0.033 0.000 2.233 204 M HA 0.280 4.760 4.480 -0.000 0.000 0.355 204 M C -0.804 175.613 176.300 0.195 0.000 1.191 204 M CA -0.383 55.013 55.300 0.160 0.000 1.101 204 M CB 0.784 33.441 32.600 0.094 0.000 1.592 204 M HN 0.719 nan 8.290 nan 0.000 0.461 205 H N 0.316 119.441 119.070 0.091 0.000 2.499 205 H HA 0.708 5.264 4.556 -0.000 0.000 0.340 205 H C -0.228 175.210 175.328 0.184 0.000 1.148 205 H CA -0.412 55.611 56.048 -0.042 0.000 1.215 205 H CB 1.420 30.887 29.762 -0.493 0.000 1.529 205 H HN 0.814 nan 8.280 nan 0.000 0.510 227 V N -3.517 116.093 119.914 -0.507 0.000 2.876 227 V HA 0.886 5.006 4.120 -0.000 0.000 0.312 227 V C -0.816 175.067 176.094 -0.353 0.000 1.085 227 V CA -1.575 60.429 62.300 -0.493 0.000 0.945 227 V CB 2.199 33.701 31.823 -0.535 0.000 1.017 227 V HN 0.214 nan 8.190 nan 0.000 0.428 228 W N 0.728 122.029 121.300 0.001 0.000 2.578 228 W HA 0.466 5.126 4.660 -0.000 0.000 0.346 228 W C -0.385 176.144 176.519 0.016 0.000 1.075 228 W CA -0.319 57.067 57.345 0.068 0.000 1.233 228 W CB 1.833 31.356 29.460 0.106 0.000 1.358 228 W HN 0.724 nan 8.180 nan 0.000 0.574 229 D N 1.217 121.777 120.400 0.267 0.000 2.411 229 D HA 0.075 4.715 4.640 -0.000 0.000 0.225 229 D C 0.786 176.853 176.300 -0.389 0.000 1.156 229 D CA 0.195 54.155 54.000 -0.066 0.000 0.874 229 D CB 0.794 41.649 40.800 0.092 0.000 1.034 229 D HN 0.290 nan 8.370 nan 0.000 0.502 230 S N 1.185 116.401 115.700 -0.808 0.000 2.568 230 S HA -0.006 4.464 4.470 -0.000 0.000 0.232 230 S C 1.504 175.647 174.600 -0.761 0.000 0.975 230 S CA -0.368 56.923 58.200 -1.514 0.000 0.949 230 S CB 0.248 62.361 63.200 -1.812 0.000 0.829 230 S HN 0.334 nan 8.310 nan 0.000 0.479 231 T N 2.630 116.867 114.554 -0.527 0.000 2.721 231 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 231 T C 1.085 175.694 174.700 -0.153 0.000 1.038 231 T CA 1.712 63.590 62.100 -0.371 0.000 1.145 231 T CB -0.248 68.446 68.868 -0.291 0.000 0.858 231 T HN 0.589 nan 8.240 nan 0.000 0.459 232 E N -1.277 118.896 120.200 -0.044 0.000 2.734 232 E HA 0.076 4.426 4.350 -0.000 0.000 0.211 232 E C 0.653 177.406 176.600 0.254 0.000 0.991 232 E CA -0.394 56.065 56.400 0.099 0.000 1.065 232 E CB 0.294 30.037 29.700 0.073 0.000 1.047 232 E HN 0.448 nan 8.360 nan 0.000 0.470 233 W N 0.529 121.843 121.300 0.023 0.000 2.353 233 W HA -0.070 4.590 4.660 -0.000 0.000 0.319 233 W C 1.001 177.577 176.519 0.096 0.000 1.207 233 W CA 0.516 57.886 57.345 0.041 0.000 1.291 233 W CB -0.587 28.892 29.460 0.031 0.000 1.159 233 W HN 0.027 nan 8.180 nan 0.000 0.478 234 F N 3.432 123.531 119.950 0.249 0.000 2.408 234 F HA 0.383 4.910 4.527 -0.000 0.000 0.344 234 F C -1.878 174.002 175.800 0.133 0.000 1.112 234 F CA -3.255 54.843 58.000 0.164 0.000 1.096 234 F CB 0.805 39.891 39.000 0.143 0.000 1.129 234 F HN -0.346 nan 8.300 nan 0.000 0.486 235 P HA 0.114 nan 4.420 nan 0.000 0.281 235 P C 0.808 177.964 177.300 -0.240 0.000 1.286 235 P CA 0.010 62.954 63.100 -0.261 0.000 0.772 235 P CB 1.040 32.626 31.700 -0.191 0.000 0.862 236 L N 2.429 123.690 121.223 0.064 0.000 2.129 236 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 236 L C 2.462 179.393 176.870 0.102 0.000 1.087 236 L CA 2.158 57.098 54.840 0.167 0.000 0.757 236 L CB -1.048 41.116 42.059 0.176 0.000 0.896 236 L HN 0.415 nan 8.230 nan 0.000 0.434 237 S N -0.191 115.533 115.700 0.040 0.000 2.442 237 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 237 S C 2.004 176.588 174.600 -0.026 0.000 1.007 237 S CA 0.917 59.140 58.200 0.037 0.000 0.965 237 S CB -0.797 62.438 63.200 0.059 0.000 0.773 237 S HN 0.470 nan 8.310 nan 0.000 0.504 238 G N 0.968 109.649 108.800 -0.198 0.000 2.448 238 G HA2 0.219 4.179 3.960 -0.000 0.000 0.218 238 G HA3 0.219 4.179 3.960 -0.000 0.000 0.218 238 G C 1.503 176.282 174.900 -0.202 0.000 1.135 238 G CA 0.525 45.240 45.100 -0.643 0.000 0.784 238 G HN 0.747 nan 8.290 nan 0.000 0.543 239 A N -0.376 122.569 122.820 0.208 0.000 1.975 239 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 239 A C 1.367 179.066 177.584 0.193 0.000 1.170 239 A CA 1.159 53.403 52.037 0.345 0.000 0.656 239 A CB -0.260 18.977 19.000 0.395 0.000 0.821 239 A HN 0.440 nan 8.150 nan 0.000 0.449 240 N N -1.698 117.083 118.700 0.134 0.000 1.220 240 N HA -0.319 4.420 4.740 -0.000 0.000 0.114 240 N C 1.090 176.724 175.510 0.206 0.000 0.835 240 N CA 1.238 54.396 53.050 0.180 0.000 0.863 240 N CB -1.360 37.180 38.487 0.089 0.000 0.992 240 N HN 0.670 nan 8.380 nan 0.000 0.632 241 A N -0.121 122.744 122.820 0.074 0.000 2.259 241 A HA 0.277 4.597 4.320 -0.000 0.000 0.212 241 A C 1.989 179.575 177.584 0.003 0.000 1.178 241 A CA 2.230 54.147 52.037 -0.200 0.000 0.734 241 A CB -0.650 18.006 19.000 -0.573 0.000 0.774 241 A HN 0.793 nan 8.150 nan 0.000 0.481 242 A N -1.771 121.116 122.820 0.112 0.000 2.195 242 A HA 0.479 4.799 4.320 -0.000 0.000 0.210 242 A C 1.358 178.978 177.584 0.061 0.000 1.165 242 A CA 0.988 53.089 52.037 0.108 0.000 0.806 242 A CB 0.011 19.168 19.000 0.262 0.000 0.847 242 A HN 1.212 nan 8.150 nan 0.000 0.482 243 G N 0.292 109.153 108.800 0.103 0.000 5.181 243 G HA2 0.186 4.146 3.960 -0.000 0.000 0.208 243 G HA3 0.186 4.146 3.960 -0.000 0.000 0.208 243 G C 0.004 174.973 174.900 0.115 0.000 0.786 243 G CA 0.564 45.714 45.100 0.082 0.000 0.803 243 G HN 0.329 nan 8.290 nan 0.000 0.404 244 D N -0.166 120.317 120.400 0.137 0.000 2.339 244 D HA 0.158 4.798 4.640 -0.000 0.000 0.217 244 D C 1.017 177.372 176.300 0.092 0.000 1.050 244 D CA -0.278 53.814 54.000 0.153 0.000 0.856 244 D CB 0.110 41.033 40.800 0.204 0.000 0.922 244 D HN 0.325 nan 8.370 nan 0.000 0.518 245 M N 0.586 120.207 119.600 0.035 0.000 2.250 245 M HA 0.315 4.795 4.480 -0.000 0.000 0.344 245 M C -0.676 175.560 176.300 -0.106 0.000 1.150 245 M CA -0.487 54.785 55.300 -0.048 0.000 1.147 245 M CB 2.197 34.698 32.600 -0.166 0.000 1.498 245 M HN -0.262 nan 8.290 nan 0.000 0.461 246 V N 1.333 121.155 119.914 -0.153 0.000 2.604 246 V HA 0.757 4.877 4.120 -0.000 0.000 0.305 246 V C -0.375 175.653 176.094 -0.110 0.000 1.043 246 V CA -0.427 61.759 62.300 -0.191 0.000 0.888 246 V CB 1.804 33.318 31.823 -0.515 0.000 0.995 246 V HN 0.965 nan 8.190 nan 0.000 0.429 247 S N 1.810 117.481 115.700 -0.048 0.000 2.655 247 S HA 0.716 5.186 4.470 -0.000 0.000 0.266 247 S C -0.668 173.972 174.600 0.067 0.000 1.149 247 S CA 0.060 58.224 58.200 -0.059 0.000 0.818 247 S CB 2.143 65.228 63.200 -0.191 0.000 1.130 247 S HN 1.130 nan 8.310 nan 0.000 0.476 248 T N 0.422 115.004 114.554 0.046 0.000 2.925 248 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 248 T C -2.331 172.406 174.700 0.061 0.000 1.021 248 T CA -1.797 60.371 62.100 0.114 0.000 1.042 248 T CB 1.162 70.088 68.868 0.096 0.000 1.037 248 T HN 0.270 nan 8.240 nan 0.000 0.481 249 P HA -0.187 nan 4.420 nan 0.000 0.216 249 P C 1.702 179.027 177.300 0.042 0.000 1.154 249 P CA 1.066 64.175 63.100 0.015 0.000 0.865 249 P CB 0.049 31.743 31.700 -0.010 0.000 0.789 250 R N 0.031 120.558 120.500 0.046 0.000 2.096 250 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 250 R C 1.612 177.939 176.300 0.046 0.000 1.139 250 R CA 2.293 58.417 56.100 0.040 0.000 0.952 250 R CB -0.904 29.414 30.300 0.030 0.000 0.854 250 R HN 0.084 nan 8.270 nan 0.000 0.436 251 D N 0.242 120.659 120.400 0.029 0.000 2.144 251 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 251 D C 1.859 178.228 176.300 0.114 0.000 0.984 251 D CA 0.890 54.903 54.000 0.021 0.000 0.834 251 D CB -0.038 40.710 40.800 -0.086 0.000 0.955 251 D HN 0.227 nan 8.370 nan 0.000 0.465 252 I N 0.343 120.992 120.570 0.132 0.000 2.252 252 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 252 I C 2.309 178.589 176.117 0.272 0.000 1.102 252 I CA 0.695 62.151 61.300 0.260 0.000 1.385 252 I CB -0.900 37.217 38.000 0.195 0.000 1.064 252 I HN -0.045 nan 8.210 nan 0.000 0.414 253 V N 1.028 121.035 119.914 0.155 0.000 2.515 253 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 253 V C 2.464 178.628 176.094 0.117 0.000 1.058 253 V CA 1.381 63.748 62.300 0.112 0.000 1.064 253 V CB -0.740 31.119 31.823 0.061 0.000 0.675 253 V HN 0.393 nan 8.190 nan 0.000 0.461 254 K N -0.415 120.063 120.400 0.131 0.000 2.044 254 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 254 K C 2.102 178.813 176.600 0.186 0.000 1.049 254 K CA 2.147 58.514 56.287 0.133 0.000 0.927 254 K CB -0.420 32.155 32.500 0.124 0.000 0.713 254 K HN 0.469 nan 8.250 nan 0.000 0.443 255 F N 1.972 121.988 119.950 0.110 0.000 2.075 255 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 255 F C 1.828 177.661 175.800 0.055 0.000 1.113 255 F CA 1.321 59.376 58.000 0.091 0.000 1.218 255 F CB -0.382 38.692 39.000 0.124 0.000 0.984 255 F HN -0.111 nan 8.300 nan 0.000 0.472 256 L N 0.240 121.429 121.223 -0.057 0.000 1.989 256 L HA -0.298 4.042 4.340 -0.000 0.000 0.211 256 L C 2.359 179.253 176.870 0.041 0.000 1.071 256 L CA 1.596 56.409 54.840 -0.046 0.000 0.749 256 L CB -1.105 41.003 42.059 0.083 0.000 0.890 256 L HN 0.171 nan 8.230 nan 0.000 0.431 257 N N 0.365 119.081 118.700 0.026 0.000 2.061 257 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 257 N C 1.817 177.330 175.510 0.004 0.000 1.030 257 N CA 1.841 54.908 53.050 0.028 0.000 0.856 257 N CB -0.473 38.030 38.487 0.026 0.000 1.023 257 N HN 0.376 nan 8.380 nan 0.000 0.424 258 A N 0.608 123.405 122.820 -0.039 0.000 1.898 258 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 258 A C 2.254 179.749 177.584 -0.149 0.000 1.181 258 A CA 1.003 53.004 52.037 -0.060 0.000 0.620 258 A CB -0.767 18.224 19.000 -0.014 0.000 0.819 258 A HN 0.253 nan 8.150 nan 0.000 0.442 259 L N -1.330 119.691 121.223 -0.336 0.000 1.989 259 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 259 L C 2.091 178.722 176.870 -0.399 0.000 1.071 259 L CA 2.108 56.650 54.840 -0.496 0.000 0.749 259 L CB -0.707 40.798 42.059 -0.922 0.000 0.890 259 L HN 0.353 nan 8.230 nan 0.000 0.431 260 F N -0.770 119.060 119.950 -0.199 0.000 2.558 260 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 260 F C 1.896 177.649 175.800 -0.078 0.000 1.119 260 F CA 0.959 58.887 58.000 -0.119 0.000 1.451 260 F CB -0.345 38.591 39.000 -0.107 0.000 1.091 260 F HN 0.223 nan 8.300 nan 0.000 0.563 261 D N -0.373 120.064 120.400 0.062 0.000 2.340 261 D HA 0.116 4.755 4.640 -0.000 0.000 0.220 261 D C 1.667 177.965 176.300 -0.003 0.000 1.039 261 D CA 0.812 54.830 54.000 0.030 0.000 0.866 261 D CB -0.139 40.674 40.800 0.021 0.000 0.913 261 D HN 0.220 nan 8.370 nan 0.000 0.523 262 G N 1.138 109.916 108.800 -0.038 0.000 2.160 262 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 262 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 262 G C 1.128 176.005 174.900 -0.038 0.000 1.022 262 G CA 0.252 45.325 45.100 -0.045 0.000 0.741 262 G HN 0.421 nan 8.290 nan 0.000 0.508 263 R N -1.024 119.450 120.500 -0.043 0.000 2.334 263 R HA 0.433 4.773 4.340 -0.000 0.000 0.212 263 R C 2.088 178.376 176.300 -0.020 0.000 0.897 263 R CA 0.639 56.725 56.100 -0.023 0.000 1.056 263 R CB 0.177 30.471 30.300 -0.010 0.000 1.046 263 R HN 0.571 nan 8.270 nan 0.000 0.513 264 I N -0.588 119.956 120.570 -0.043 0.000 3.393 264 I HA 0.065 4.235 4.170 -0.000 0.000 0.250 264 I C 0.006 176.112 176.117 -0.018 0.000 1.122 264 I CA -0.085 61.203 61.300 -0.019 0.000 1.484 264 I CB 0.167 38.158 38.000 -0.014 0.000 1.468 264 I HN -0.083 nan 8.210 nan 0.000 0.461 265 L N 2.186 123.377 121.223 -0.053 0.000 2.334 265 L HA 0.229 4.569 4.340 -0.000 0.000 0.277 265 L C -0.258 176.584 176.870 -0.048 0.000 1.075 265 L CA -0.323 54.489 54.840 -0.048 0.000 0.804 265 L CB 0.476 42.477 42.059 -0.098 0.000 1.174 265 L HN 0.241 nan 8.230 nan 0.000 0.438 266 D N 1.513 121.899 120.400 -0.024 0.000 2.384 266 D HA 0.013 4.652 4.640 -0.000 0.000 0.244 266 D C 0.660 176.947 176.300 -0.021 0.000 1.251 266 D CA -0.134 53.856 54.000 -0.017 0.000 0.961 266 D CB 0.465 41.263 40.800 -0.002 0.000 1.116 266 D HN 0.534 nan 8.370 nan 0.000 0.484 267 Q N -0.905 118.890 119.800 -0.009 0.000 2.084 267 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 267 Q C 1.675 177.699 176.000 0.040 0.000 0.978 267 Q CA 1.475 57.282 55.803 0.006 0.000 0.844 267 Q CB -0.199 28.537 28.738 -0.004 0.000 0.898 267 Q HN 0.387 nan 8.270 nan 0.000 0.426 268 K N 0.970 121.386 120.400 0.025 0.000 2.025 268 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 268 K C 1.879 178.542 176.600 0.105 0.000 1.049 268 K CA 1.253 57.578 56.287 0.064 0.000 0.933 268 K CB 0.047 32.560 32.500 0.021 0.000 0.714 268 K HN -0.105 nan 8.250 nan 0.000 0.438 269 R N 0.001 120.497 120.500 -0.005 0.000 2.115 269 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 269 R C 2.025 178.156 176.300 -0.281 0.000 1.100 269 R CA 0.771 56.773 56.100 -0.164 0.000 0.980 269 R CB -0.729 29.494 30.300 -0.128 0.000 0.875 269 R HN 0.247 nan 8.270 nan 0.000 0.445 270 L N -0.696 120.442 121.223 -0.142 0.000 2.093 270 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 270 L C 1.815 178.636 176.870 -0.083 0.000 1.085 270 L CA 1.611 56.352 54.840 -0.165 0.000 0.755 270 L CB -0.631 41.346 42.059 -0.137 0.000 0.904 270 L HN 0.310 nan 8.230 nan 0.000 0.435 271 W N 0.678 121.901 121.300 -0.130 0.000 2.354 271 W HA -0.162 4.498 4.660 -0.000 0.000 0.315 271 W C 2.314 178.807 176.519 -0.043 0.000 1.206 271 W CA 1.767 59.073 57.345 -0.065 0.000 1.290 271 W CB -0.056 29.379 29.460 -0.042 0.000 1.152 271 W HN 0.117 nan 8.180 nan 0.000 0.489 272 E N 0.169 120.353 120.200 -0.026 0.000 2.070 272 E HA -0.331 4.019 4.350 -0.000 0.000 0.197 272 E C 2.100 178.618 176.600 -0.136 0.000 1.004 272 E CA 2.133 58.398 56.400 -0.225 0.000 0.805 272 E CB -1.005 28.610 29.700 -0.141 0.000 0.744 272 E HN 0.498 nan 8.360 nan 0.000 0.451 273 M N 0.697 120.171 119.600 -0.210 0.000 2.099 273 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 273 M C 2.187 178.458 176.300 -0.048 0.000 1.067 273 M CA 1.924 57.190 55.300 -0.058 0.000 1.124 273 M CB 0.059 32.558 32.600 -0.168 0.000 1.353 273 M HN -0.037 nan 8.290 nan 0.000 0.410 274 K N -2.530 117.786 120.400 -0.140 0.000 2.348 274 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 274 K C 0.452 176.967 176.600 -0.141 0.000 1.052 274 K CA 0.766 57.005 56.287 -0.081 0.000 1.004 274 K CB 0.372 32.859 32.500 -0.021 0.000 0.873 274 K HN 0.210 nan 8.250 nan 0.000 0.523 275 D N 0.409 120.587 120.400 -0.369 0.000 2.473 275 D HA -0.018 4.622 4.640 -0.000 0.000 0.242 275 D C -0.231 175.663 176.300 -0.676 0.000 1.106 275 D CA 0.092 53.815 54.000 -0.463 0.000 0.854 275 D CB 0.158 40.715 40.800 -0.406 0.000 1.192 275 D HN 0.062 nan 8.370 nan 0.000 0.503 276 N N 2.023 120.119 118.700 -1.007 0.000 2.819 276 N HA 0.088 4.828 4.740 -0.000 0.000 0.284 276 N C -0.277 175.096 175.510 -0.228 0.000 1.196 276 N CA 0.014 52.635 53.050 -0.716 0.000 1.114 276 N CB -0.605 37.418 38.487 -0.773 0.000 1.437 276 N HN 0.279 nan 8.380 nan 0.000 0.518 277 I N -1.560 118.915 120.570 -0.158 0.000 2.750 277 I HA 0.648 4.818 4.170 -0.000 0.000 0.308 277 I C -0.439 175.659 176.117 -0.031 0.000 1.016 277 I CA -0.883 60.363 61.300 -0.090 0.000 1.098 277 I CB 1.961 39.918 38.000 -0.072 0.000 1.279 277 I HN -0.048 nan 8.210 nan 0.000 0.454 278 K N 2.801 123.190 120.400 -0.018 0.000 2.480 278 K HA 0.553 4.873 4.320 -0.000 0.000 0.258 278 K C -2.797 173.810 176.600 0.012 0.000 0.990 278 K CA -1.768 54.526 56.287 0.011 0.000 0.857 278 K CB 1.951 34.475 32.500 0.040 0.000 1.384 278 K HN 0.348 nan 8.250 nan 0.000 0.446 279 P HA -0.024 nan 4.420 nan 0.000 0.265 279 P C -1.476 175.848 177.300 0.040 0.000 1.187 279 P CA 0.247 63.361 63.100 0.024 0.000 0.766 279 P CB 0.540 32.253 31.700 0.022 0.000 0.820 280 A N 2.924 125.775 122.820 0.051 0.000 2.486 280 A HA 0.701 5.021 4.320 -0.000 0.000 0.300 280 A C -1.748 175.912 177.584 0.126 0.000 1.048 280 A CA -0.452 51.631 52.037 0.076 0.000 0.696 280 A CB 0.992 20.014 19.000 0.037 0.000 1.278 280 A HN 0.431 nan 8.150 nan 0.000 0.405 281 F N 1.558 121.499 119.950 -0.015 0.000 2.520 281 F HA 0.808 5.335 4.527 -0.000 0.000 0.322 281 F C -1.500 174.292 175.800 -0.012 0.000 1.103 281 F CA -1.395 56.581 58.000 -0.041 0.000 0.926 281 F CB 1.588 40.544 39.000 -0.074 0.000 1.154 281 F HN 0.530 nan 8.300 nan 0.000 0.453 282 F N 7.474 126.781 119.950 -1.072 0.000 2.573 282 F HA 0.574 5.101 4.527 -0.000 0.000 0.316 282 F C -2.686 172.289 175.800 -1.373 0.000 1.148 282 F CA -2.503 54.858 58.000 -1.065 0.000 0.940 282 F CB 1.710 40.298 39.000 -0.686 0.000 1.214 282 F HN 0.282 nan 8.300 nan 0.000 0.448 283 P HA 0.204 nan 4.420 nan 0.000 0.264 283 P C 0.281 177.115 177.300 -0.778 0.000 1.193 283 P CA 1.109 63.408 63.100 -1.335 0.000 0.763 283 P CB 0.622 31.312 31.700 -1.683 0.000 0.810 284 G N 1.667 110.250 108.800 -0.362 0.000 2.221 284 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.265 284 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.265 284 G C 0.202 175.064 174.900 -0.063 0.000 1.041 284 G CA 0.406 45.445 45.100 -0.101 0.000 0.807 284 G HN 0.863 nan 8.290 nan 0.000 0.502 285 S N -1.860 113.756 115.700 -0.139 0.000 2.740 285 S HA 0.710 5.180 4.470 -0.000 0.000 0.300 285 S C 0.421 174.914 174.600 -0.178 0.000 1.147 285 S CA -0.381 57.751 58.200 -0.113 0.000 0.871 285 S CB 1.600 64.760 63.200 -0.067 0.000 1.173 285 S HN 0.021 nan 8.310 nan 0.000 0.510 286 N N 0.710 119.274 118.700 -0.228 0.000 2.251 286 N HA 0.237 4.977 4.740 -0.000 0.000 0.217 286 N C -0.645 174.710 175.510 -0.258 0.000 1.124 286 N CA -0.012 52.851 53.050 -0.312 0.000 0.843 286 N CB 0.354 38.471 38.487 -0.617 0.000 1.024 286 N HN 0.601 nan 8.380 nan 0.000 0.501 287 T N 0.457 114.889 114.554 -0.204 0.000 2.853 287 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 287 T C 1.656 176.297 174.700 -0.099 0.000 0.978 287 T CA -0.071 61.935 62.100 -0.157 0.000 1.152 287 T CB 1.191 69.963 68.868 -0.160 0.000 0.914 287 T HN 0.134 nan 8.240 nan 0.000 0.539 288 V N 0.256 120.127 119.914 -0.072 0.000 3.539 288 V HA 0.795 4.915 4.120 -0.000 0.000 0.262 288 V C 0.390 176.478 176.094 -0.010 0.000 1.381 288 V CA 0.372 62.655 62.300 -0.029 0.000 1.060 288 V CB -0.353 31.447 31.823 -0.038 0.000 0.842 288 V HN 0.951 nan 8.190 nan 0.000 0.445 289 A N 1.460 124.266 122.820 -0.023 0.000 2.610 289 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 289 A C -1.308 176.263 177.584 -0.022 0.000 1.086 289 A CA -0.177 51.851 52.037 -0.014 0.000 0.677 289 A CB 1.379 20.370 19.000 -0.015 0.000 1.278 289 A HN 0.676 nan 8.150 nan 0.000 0.414 290 N N 0.199 118.891 118.700 -0.013 0.000 2.331 290 N HA 0.566 5.306 4.740 -0.000 0.000 0.280 290 N C 0.038 175.512 175.510 -0.060 0.000 1.155 290 N CA 0.010 53.054 53.050 -0.011 0.000 0.822 290 N CB 1.825 40.347 38.487 0.059 0.000 1.619 290 N HN 0.874 nan 8.380 nan 0.000 0.476 291 G N 0.238 108.998 108.800 -0.067 0.000 3.411 291 G HA2 0.192 4.152 3.960 -0.000 0.000 0.186 291 G HA3 0.192 4.152 3.960 -0.000 0.000 0.186 291 G C -0.692 174.035 174.900 -0.290 0.000 1.766 291 G CA 0.024 45.037 45.100 -0.146 0.000 0.971 291 G HN 0.691 nan 8.290 nan 0.000 0.590 292 H N -0.948 118.159 119.070 0.062 0.000 2.355 292 H HA 0.509 5.064 4.556 -0.000 0.000 0.232 292 H C 0.710 176.179 175.328 0.236 0.000 1.422 292 H CA 0.088 56.215 56.048 0.133 0.000 1.261 292 H CB 0.660 30.529 29.762 0.178 0.000 1.595 292 H HN 0.832 nan 8.280 nan 0.000 0.529 293 G N 0.425 109.411 108.800 0.310 0.000 2.370 293 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.174 293 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.174 293 G C -0.441 174.656 174.900 0.327 0.000 1.002 293 G CA -0.571 44.753 45.100 0.374 0.000 0.730 293 G HN 0.328 nan 8.290 nan 0.000 0.497 294 L N 1.108 122.466 121.223 0.226 0.000 2.401 294 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 294 L C -0.003 176.892 176.870 0.042 0.000 0.991 294 L CA -1.087 53.855 54.840 0.170 0.000 0.818 294 L CB 2.224 44.376 42.059 0.154 0.000 1.321 294 L HN -0.025 nan 8.230 nan 0.000 0.413 295 L N 2.915 124.090 121.223 -0.079 0.000 2.334 295 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 295 L C -0.615 176.221 176.870 -0.057 0.000 1.036 295 L CA -0.767 53.989 54.840 -0.140 0.000 0.807 295 L CB 1.814 43.677 42.059 -0.326 0.000 1.231 295 L HN 0.365 nan 8.230 nan 0.000 0.438 296 L N 3.860 125.053 121.223 -0.050 0.000 2.255 296 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 296 L C -0.558 176.276 176.870 -0.059 0.000 1.046 296 L CA 0.237 55.059 54.840 -0.030 0.000 0.816 296 L CB 0.642 42.688 42.059 -0.021 0.000 1.197 296 L HN 0.517 nan 8.230 nan 0.000 0.427 297 M N 5.379 124.956 119.600 -0.038 0.000 2.167 297 M HA 0.490 4.970 4.480 -0.000 0.000 0.333 297 M C -0.255 175.942 176.300 -0.172 0.000 1.030 297 M CA -0.420 54.811 55.300 -0.115 0.000 0.963 297 M CB 1.830 34.411 32.600 -0.031 0.000 1.589 297 M HN 0.463 nan 8.290 nan 0.000 0.431 298 R N 2.031 122.328 120.500 -0.337 0.000 2.297 298 R HA 0.408 4.748 4.340 -0.000 0.000 0.308 298 R C -1.682 174.302 176.300 -0.528 0.000 1.029 298 R CA -0.190 55.751 56.100 -0.265 0.000 0.929 298 R CB 0.902 31.103 30.300 -0.166 0.000 1.046 298 R HN 0.594 nan 8.270 nan 0.000 0.461 299 Y N 2.878 123.148 120.300 -0.049 0.000 2.681 299 Y HA 0.223 4.773 4.550 -0.000 0.000 0.347 299 Y C 0.997 176.871 175.900 -0.043 0.000 1.029 299 Y CA 0.222 58.292 58.100 -0.051 0.000 1.279 299 Y CB 1.550 39.973 38.460 -0.063 0.000 1.096 299 Y HN 1.054 nan 8.280 nan 0.000 0.580 300 G N 1.520 110.342 108.800 0.037 0.000 2.629 300 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.313 300 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.313 300 G C 1.437 176.347 174.900 0.015 0.000 1.217 300 G CA 0.964 46.077 45.100 0.021 0.000 0.994 300 G HN 0.906 nan 8.290 nan 0.000 0.549 301 S N -0.291 115.420 115.700 0.018 0.000 2.558 301 S HA 0.526 4.996 4.470 -0.000 0.000 0.217 301 S C 1.027 175.637 174.600 0.016 0.000 0.975 301 S CA 1.244 59.450 58.200 0.010 0.000 0.912 301 S CB 0.192 63.394 63.200 0.003 0.000 0.776 301 S HN 0.966 nan 8.310 nan 0.000 0.526 302 S N 1.756 117.480 115.700 0.039 0.000 2.681 302 S HA 0.598 5.068 4.470 -0.000 0.000 0.299 302 S C -0.528 174.128 174.600 0.094 0.000 1.113 302 S CA -0.912 57.315 58.200 0.046 0.000 1.013 302 S CB 1.307 64.524 63.200 0.028 0.000 1.076 302 S HN 0.677 nan 8.310 nan 0.000 0.534 303 E N 0.613 120.859 120.200 0.078 0.000 2.383 303 E HA 0.579 4.928 4.350 -0.000 0.000 0.275 303 E C -1.637 175.011 176.600 0.080 0.000 0.918 303 E CA -0.864 55.605 56.400 0.114 0.000 0.764 303 E CB 1.275 30.999 29.700 0.040 0.000 1.252 303 E HN 0.308 nan 8.360 nan 0.000 0.449 304 L N 1.404 122.708 121.223 0.134 0.000 2.329 304 L HA 0.487 4.826 4.340 -0.000 0.000 0.279 304 L C -0.484 176.397 176.870 0.019 0.000 1.014 304 L CA -1.228 53.631 54.840 0.033 0.000 0.814 304 L CB 1.779 43.866 42.059 0.047 0.000 1.257 304 L HN 0.460 nan 8.230 nan 0.000 0.424 305 K N 1.772 122.151 120.400 -0.036 0.000 2.292 305 K HA 0.671 4.991 4.320 -0.000 0.000 0.270 305 K C -0.191 176.475 176.600 0.110 0.000 1.062 305 K CA -0.021 56.297 56.287 0.051 0.000 0.916 305 K CB 1.014 33.582 32.500 0.113 0.000 1.166 305 K HN 0.740 nan 8.250 nan 0.000 0.458 306 G N 1.922 110.791 108.800 0.115 0.000 2.947 306 G HA2 0.184 4.144 3.960 -0.000 0.000 0.115 306 G HA3 0.184 4.144 3.960 -0.000 0.000 0.115 306 G C -1.379 173.612 174.900 0.151 0.000 1.214 306 G CA -0.323 44.877 45.100 0.166 0.000 1.324 306 G HN 0.514 nan 8.290 nan 0.000 0.645 307 H N -1.092 118.005 119.070 0.045 0.000 3.003 307 H HA 0.538 5.094 4.556 -0.000 0.000 0.327 307 H C -1.396 173.901 175.328 -0.051 0.000 1.353 307 H CA -0.211 55.835 56.048 -0.004 0.000 1.142 307 H CB 1.944 31.716 29.762 0.018 0.000 1.864 307 H HN 0.687 nan 8.280 nan 0.000 0.529 308 L N -0.213 121.051 121.223 0.069 0.000 2.330 308 L HA 0.899 5.239 4.340 -0.000 0.000 0.271 308 L C 0.143 176.998 176.870 -0.026 0.000 1.013 308 L CA -0.673 54.137 54.840 -0.049 0.000 0.816 308 L CB 1.884 43.799 42.059 -0.241 0.000 1.287 308 L HN 0.615 nan 8.230 nan 0.000 0.435 309 G N 1.048 109.813 108.800 -0.059 0.000 2.643 309 G HA2 0.663 4.623 3.960 -0.000 0.000 0.305 309 G HA3 0.663 4.623 3.960 -0.000 0.000 0.305 309 G C -1.475 173.398 174.900 -0.045 0.000 1.387 309 G CA -0.489 44.577 45.100 -0.056 0.000 0.982 309 G HN 0.624 nan 8.290 nan 0.000 0.501 310 Q N 1.073 120.847 119.800 -0.044 0.000 2.290 310 Q HA 0.626 4.966 4.340 -0.000 0.000 0.269 310 Q C -1.298 174.676 176.000 -0.042 0.000 1.016 310 Q CA -0.503 55.297 55.803 -0.006 0.000 0.754 310 Q CB 3.015 31.783 28.738 0.050 0.000 1.247 310 Q HN 0.564 nan 8.270 nan 0.000 0.451 311 I N 2.444 122.995 120.570 -0.031 0.000 2.722 311 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 311 I C -2.625 173.459 176.117 -0.055 0.000 1.267 311 I CA -2.467 58.776 61.300 -0.096 0.000 1.036 311 I CB 2.535 40.506 38.000 -0.048 0.000 1.281 311 I HN 0.365 nan 8.210 nan 0.000 0.423 312 P HA 0.041 nan 4.420 nan 0.000 0.252 312 P C 0.621 177.815 177.300 -0.177 0.000 1.147 312 P CA 1.713 64.764 63.100 -0.082 0.000 0.779 312 P CB 0.030 31.728 31.700 -0.003 0.000 0.733 313 G N 2.236 110.974 108.800 -0.103 0.000 2.225 313 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 313 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 313 G C 0.013 174.980 174.900 0.113 0.000 0.988 313 G CA -0.208 44.843 45.100 -0.082 0.000 0.625 313 G HN 0.679 nan 8.290 nan 0.000 0.527 314 H N 0.545 119.640 119.070 0.042 0.000 2.646 314 H HA 0.544 5.100 4.556 -0.000 0.000 0.328 314 H C -0.843 174.516 175.328 0.051 0.000 0.998 314 H CA -0.309 55.806 56.048 0.112 0.000 1.225 314 H CB 1.603 31.467 29.762 0.170 0.000 1.457 314 H HN 0.121 nan 8.280 nan 0.000 0.505 315 T N 2.855 117.489 114.554 0.132 0.000 2.864 315 T HA 0.257 4.607 4.350 -0.000 0.000 0.299 315 T C -0.490 174.182 174.700 -0.047 0.000 1.011 315 T CA -0.894 61.227 62.100 0.036 0.000 0.975 315 T CB 0.875 69.767 68.868 0.041 0.000 0.962 315 T HN 0.610 nan 8.240 nan 0.000 0.448 316 S N 3.381 119.046 115.700 -0.057 0.000 2.513 316 S HA 0.824 5.294 4.470 -0.000 0.000 0.299 316 S C -0.824 173.736 174.600 -0.067 0.000 1.087 316 S CA -0.980 57.162 58.200 -0.097 0.000 1.012 316 S CB 1.342 64.486 63.200 -0.094 0.000 1.044 316 S HN 0.505 nan 8.310 nan 0.000 0.485 317 I N 3.531 124.055 120.570 -0.078 0.000 2.468 317 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 317 I C -0.255 175.834 176.117 -0.047 0.000 1.039 317 I CA -0.638 60.633 61.300 -0.048 0.000 1.074 317 I CB 1.589 39.554 38.000 -0.058 0.000 1.228 317 I HN 0.967 nan 8.210 nan 0.000 0.436 318 M N 4.841 124.447 119.600 0.009 0.000 2.664 318 M HA 1.010 5.490 4.480 -0.000 0.000 0.314 318 M C -0.338 175.980 176.300 0.030 0.000 1.200 318 M CA -0.352 54.965 55.300 0.028 0.000 0.916 318 M CB 3.021 35.681 32.600 0.100 0.000 1.717 318 M HN 0.542 nan 8.290 nan 0.000 0.470 319 G N 1.119 109.918 108.800 -0.003 0.000 2.361 319 G HA2 0.417 4.377 3.960 -0.000 0.000 0.299 319 G HA3 0.417 4.377 3.960 -0.000 0.000 0.299 319 G C -2.463 172.330 174.900 -0.178 0.000 1.544 319 G CA -1.162 43.907 45.100 -0.051 0.000 0.860 319 G HN 0.944 nan 8.290 nan 0.000 0.610 320 R N 0.751 121.024 120.500 -0.378 0.000 2.294 320 R HA 0.515 4.855 4.340 -0.000 0.000 0.319 320 R C -0.764 175.292 176.300 -0.406 0.000 0.984 320 R CA -0.656 55.087 56.100 -0.596 0.000 0.861 320 R CB 1.252 30.639 30.300 -1.521 0.000 1.104 320 R HN 0.409 nan 8.270 nan 0.000 0.451 321 D N 3.361 123.595 120.400 -0.277 0.000 2.374 321 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 321 D C -0.051 176.137 176.300 -0.186 0.000 1.229 321 D CA 0.231 54.120 54.000 -0.185 0.000 0.895 321 D CB 0.863 41.579 40.800 -0.139 0.000 1.046 321 D HN 0.665 nan 8.370 nan 0.000 0.498 322 E N 2.176 122.280 120.200 -0.161 0.000 2.478 322 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 322 E C 0.903 177.466 176.600 -0.060 0.000 1.046 322 E CA 0.509 56.839 56.400 -0.118 0.000 0.870 322 E CB 0.495 30.160 29.700 -0.058 0.000 0.818 322 E HN 0.638 nan 8.360 nan 0.000 0.527 323 E N -0.255 119.911 120.200 -0.056 0.000 2.140 323 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 323 E C 2.038 178.615 176.600 -0.040 0.000 0.973 323 E CA 1.416 57.795 56.400 -0.035 0.000 0.829 323 E CB 0.250 29.933 29.700 -0.028 0.000 0.781 323 E HN 0.223 nan 8.360 nan 0.000 0.466 324 T N -3.276 111.244 114.554 -0.056 0.000 3.040 324 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 324 T C 1.642 176.308 174.700 -0.057 0.000 1.064 324 T CA 0.545 62.614 62.100 -0.052 0.000 1.110 324 T CB 0.747 69.580 68.868 -0.059 0.000 0.921 324 T HN 0.262 nan 8.240 nan 0.000 0.480 325 G N 1.512 110.264 108.800 -0.081 0.000 2.175 325 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.244 325 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.244 325 G C 0.263 175.100 174.900 -0.104 0.000 0.982 325 G CA -0.101 44.947 45.100 -0.086 0.000 0.641 325 G HN 1.159 nan 8.290 nan 0.000 0.527 326 A N -0.001 122.753 122.820 -0.110 0.000 2.401 326 A HA 0.865 5.185 4.320 -0.000 0.000 0.259 326 A C 0.646 178.142 177.584 -0.147 0.000 1.103 326 A CA 1.018 52.992 52.037 -0.106 0.000 0.789 326 A CB 0.782 19.725 19.000 -0.096 0.000 1.035 326 A HN 2.071 nan 8.150 nan 0.000 0.491 327 A N 1.978 124.728 122.820 -0.116 0.000 2.350 327 A HA 0.771 5.091 4.320 -0.000 0.000 0.324 327 A C -0.651 176.886 177.584 -0.078 0.000 1.118 327 A CA -0.502 51.462 52.037 -0.121 0.000 0.783 327 A CB 0.732 19.682 19.000 -0.083 0.000 1.236 327 A HN 1.943 nan 8.150 nan 0.000 0.457 328 L N -0.348 120.828 121.223 -0.080 0.000 2.465 328 L HA 0.982 5.321 4.340 -0.000 0.000 0.257 328 L C -0.909 175.934 176.870 -0.045 0.000 0.988 328 L CA -0.849 53.952 54.840 -0.065 0.000 0.827 328 L CB 2.052 44.044 42.059 -0.111 0.000 1.397 328 L HN 0.612 nan 8.230 nan 0.000 0.410 329 M N 3.150 122.727 119.600 -0.038 0.000 2.151 329 M HA 0.621 5.101 4.480 -0.000 0.000 0.290 329 M C -2.220 174.020 176.300 -0.100 0.000 0.965 329 M CA -0.707 54.564 55.300 -0.049 0.000 0.930 329 M CB 1.644 34.238 32.600 -0.009 0.000 1.560 329 M HN 0.781 nan 8.290 nan 0.000 0.438 330 L N 6.823 127.963 121.223 -0.138 0.000 2.298 330 L HA 0.726 5.066 4.340 -0.000 0.000 0.284 330 L C -1.630 175.097 176.870 -0.239 0.000 1.013 330 L CA -0.323 54.410 54.840 -0.178 0.000 0.824 330 L CB 0.597 42.550 42.059 -0.178 0.000 1.221 330 L HN 0.799 nan 8.230 nan 0.000 0.418 331 I N 4.933 125.274 120.570 -0.382 0.000 2.436 331 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 331 I C -0.576 175.232 176.117 -0.514 0.000 1.010 331 I CA -0.632 60.321 61.300 -0.579 0.000 1.098 331 I CB 1.883 39.212 38.000 -1.118 0.000 1.266 331 I HN 0.585 nan 8.210 nan 0.000 0.434 332 Q N 4.706 124.371 119.800 -0.226 0.000 2.266 332 Q HA 0.377 4.716 4.340 -0.000 0.000 0.261 332 Q C -0.583 175.532 176.000 0.192 0.000 0.985 332 Q CA -0.880 54.926 55.803 0.005 0.000 0.873 332 Q CB 1.905 30.693 28.738 0.083 0.000 1.306 332 Q HN 0.683 nan 8.270 nan 0.000 0.447 333 N N 1.014 119.940 118.700 0.376 0.000 2.466 333 N HA 0.079 4.819 4.740 -0.000 0.000 0.251 333 N C -1.197 174.561 175.510 0.413 0.000 1.164 333 N CA -0.361 53.004 53.050 0.524 0.000 0.888 333 N CB 0.690 39.484 38.487 0.513 0.000 1.177 333 N HN 0.344 nan 8.380 nan 0.000 0.498 334 S N -0.881 115.002 115.700 0.304 0.000 2.561 334 S HA 0.803 5.273 4.470 -0.000 0.000 0.303 334 S C -0.068 174.647 174.600 0.191 0.000 1.110 334 S CA -0.714 57.653 58.200 0.278 0.000 1.034 334 S CB 1.691 65.007 63.200 0.194 0.000 1.010 334 S HN 0.563 nan 8.310 nan 0.000 0.482 335 G N 1.222 110.147 108.800 0.209 0.000 3.042 335 G HA2 0.915 4.874 3.960 -0.000 0.000 0.278 335 G HA3 0.915 4.874 3.960 -0.000 0.000 0.278 335 G C -1.266 173.758 174.900 0.206 0.000 1.371 335 G CA -0.515 44.677 45.100 0.154 0.000 1.009 335 G HN 0.981 nan 8.290 nan 0.000 0.523 336 A N -2.157 120.761 122.820 0.163 0.000 2.581 336 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 336 A C 0.636 178.277 177.584 0.095 0.000 1.119 336 A CA 0.390 52.541 52.037 0.189 0.000 0.670 336 A CB 0.910 20.059 19.000 0.249 0.000 1.280 336 A HN 1.720 nan 8.150 nan 0.000 0.425 337 G N -0.909 107.941 108.800 0.084 0.000 2.719 337 G HA2 0.316 4.276 3.960 -0.000 0.000 0.211 337 G HA3 0.316 4.276 3.960 -0.000 0.000 0.211 337 G C 0.018 174.832 174.900 -0.144 0.000 1.140 337 G CA 1.021 46.112 45.100 -0.016 0.000 0.790 337 G HN 0.744 nan 8.290 nan 0.000 0.529 338 D N -0.848 119.507 120.400 -0.075 0.000 2.193 338 D HA 0.354 4.994 4.640 -0.000 0.000 0.244 338 D C 0.863 177.120 176.300 -0.072 0.000 1.064 338 D CA -0.966 52.966 54.000 -0.113 0.000 0.845 338 D CB 0.877 41.685 40.800 0.015 0.000 1.148 338 D HN -0.071 nan 8.370 nan 0.000 0.464 339 F N 1.710 121.665 119.950 0.009 0.000 2.236 339 F HA -0.093 4.434 4.527 -0.000 0.000 0.302 339 F C 2.053 177.855 175.800 0.002 0.000 1.073 339 F CA 1.069 59.059 58.000 -0.017 0.000 1.336 339 F CB -0.362 38.591 39.000 -0.079 0.000 1.040 339 F HN 0.563 nan 8.300 nan 0.000 0.507 340 E N -0.748 119.562 120.200 0.183 0.000 2.435 340 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 340 E C 0.998 177.662 176.600 0.108 0.000 1.029 340 E CA 0.096 56.572 56.400 0.127 0.000 0.865 340 E CB 0.060 29.824 29.700 0.106 0.000 0.833 340 E HN 0.120 nan 8.360 nan 0.000 0.510 341 S N -0.199 115.568 115.700 0.113 0.000 2.562 341 S HA -0.041 4.429 4.470 -0.000 0.000 0.281 341 S C 0.839 175.482 174.600 0.072 0.000 1.333 341 S CA -0.540 57.733 58.200 0.122 0.000 1.052 341 S CB 0.405 63.714 63.200 0.180 0.000 0.884 341 S HN 0.282 nan 8.310 nan 0.000 0.506 342 F N 5.145 125.004 119.950 -0.152 0.000 2.202 342 F HA -0.101 4.425 4.527 -0.000 0.000 0.301 342 F C 1.038 176.659 175.800 -0.298 0.000 1.082 342 F CA 1.566 59.396 58.000 -0.283 0.000 1.313 342 F CB -0.530 38.178 39.000 -0.485 0.000 1.024 342 F HN 0.782 nan 8.300 nan 0.000 0.495 343 Y N -0.834 119.295 120.300 -0.285 0.000 2.571 343 Y HA -0.002 4.548 4.550 -0.000 0.000 0.294 343 Y C 1.811 177.565 175.900 -0.243 0.000 1.141 343 Y CA 0.491 58.332 58.100 -0.431 0.000 1.308 343 Y CB -0.426 37.811 38.460 -0.371 0.000 1.002 343 Y HN 0.214 nan 8.280 nan 0.000 0.551 344 L N -0.321 120.882 121.223 -0.034 0.000 2.453 344 L HA 0.147 4.487 4.340 -0.000 0.000 0.190 344 L C 2.220 179.081 176.870 -0.015 0.000 1.093 344 L CA 1.154 56.004 54.840 0.016 0.000 0.834 344 L CB -0.607 41.502 42.059 0.084 0.000 1.090 344 L HN -0.079 nan 8.230 nan 0.000 0.489 345 K N -0.599 119.796 120.400 -0.008 0.000 2.148 345 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 345 K C 1.580 178.159 176.600 -0.035 0.000 1.050 345 K CA 1.241 57.532 56.287 0.006 0.000 0.942 345 K CB -0.329 32.197 32.500 0.043 0.000 0.724 345 K HN 0.416 nan 8.250 nan 0.000 0.446 346 G N 0.585 109.298 108.800 -0.145 0.000 2.848 346 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.208 346 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.208 346 G C 1.157 175.990 174.900 -0.111 0.000 1.152 346 G CA 0.084 45.106 45.100 -0.130 0.000 0.789 346 G HN 0.231 nan 8.290 nan 0.000 0.531 347 V N 0.777 120.621 119.914 -0.117 0.000 2.720 347 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 347 V C 2.138 178.164 176.094 -0.114 0.000 1.082 347 V CA 1.689 63.926 62.300 -0.105 0.000 1.101 347 V CB -0.306 31.478 31.823 -0.064 0.000 0.693 347 V HN 0.394 nan 8.190 nan 0.000 0.479 348 N N -0.073 118.614 118.700 -0.021 0.000 2.354 348 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 348 N C 1.624 177.174 175.510 0.067 0.000 1.021 348 N CA 1.249 54.366 53.050 0.112 0.000 0.887 348 N CB 0.004 38.590 38.487 0.166 0.000 0.974 348 N HN 0.663 nan 8.380 nan 0.000 0.437 349 E N 1.008 121.200 120.200 -0.014 0.000 2.028 349 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 349 E C -0.760 175.766 176.600 -0.123 0.000 0.988 349 E CA 0.928 57.318 56.400 -0.017 0.000 0.799 349 E CB -0.899 28.838 29.700 0.061 0.000 0.755 349 E HN 0.345 nan 8.360 nan 0.000 0.447 350 P HA -0.131 nan 4.420 nan 0.000 0.216 350 P C 1.697 178.845 177.300 -0.253 0.000 1.150 350 P CA 1.120 64.034 63.100 -0.309 0.000 0.837 350 P CB -0.054 31.340 31.700 -0.510 0.000 0.786 351 V N 1.174 120.920 119.914 -0.279 0.000 2.332 351 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 351 V C 2.518 178.384 176.094 -0.381 0.000 1.055 351 V CA 2.337 64.413 62.300 -0.373 0.000 1.038 351 V CB -1.447 30.064 31.823 -0.520 0.000 0.651 351 V HN 0.115 nan 8.190 nan 0.000 0.450 352 D N -0.047 120.224 120.400 -0.216 0.000 2.092 352 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 352 D C 2.378 178.628 176.300 -0.083 0.000 0.994 352 D CA 1.554 55.524 54.000 -0.051 0.000 0.828 352 D CB -0.045 40.817 40.800 0.103 0.000 0.963 352 D HN 0.206 nan 8.370 nan 0.000 0.450 353 R N -0.095 120.349 120.500 -0.093 0.000 2.073 353 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 353 R C 2.507 178.736 176.300 -0.119 0.000 1.134 353 R CA 0.663 56.710 56.100 -0.089 0.000 0.952 353 R CB -0.825 29.425 30.300 -0.083 0.000 0.850 353 R HN 0.097 nan 8.270 nan 0.000 0.433 354 V N 0.920 120.735 119.914 -0.166 0.000 2.287 354 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 354 V C 2.218 178.214 176.094 -0.164 0.000 1.053 354 V CA 1.863 64.051 62.300 -0.187 0.000 1.027 354 V CB -0.492 31.191 31.823 -0.233 0.000 0.646 354 V HN 0.281 nan 8.190 nan 0.000 0.447 355 L N -0.526 120.593 121.223 -0.174 0.000 2.083 355 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 355 L C 2.572 179.387 176.870 -0.090 0.000 1.083 355 L CA 1.643 56.399 54.840 -0.140 0.000 0.752 355 L CB -0.667 41.296 42.059 -0.159 0.000 0.899 355 L HN 0.398 nan 8.230 nan 0.000 0.433 356 E N 0.230 120.384 120.200 -0.076 0.000 2.077 356 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 356 E C 2.307 178.874 176.600 -0.056 0.000 0.989 356 E CA 1.193 57.562 56.400 -0.052 0.000 0.800 356 E CB -0.145 29.531 29.700 -0.041 0.000 0.746 356 E HN 0.505 nan 8.360 nan 0.000 0.452 357 A N 1.024 123.800 122.820 -0.073 0.000 1.898 357 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 357 A C 2.160 179.707 177.584 -0.063 0.000 1.181 357 A CA 1.025 53.020 52.037 -0.069 0.000 0.620 357 A CB -0.527 18.418 19.000 -0.091 0.000 0.819 357 A HN 0.125 nan 8.150 nan 0.000 0.442 358 I N -0.473 120.053 120.570 -0.074 0.000 2.226 358 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 358 I C 2.519 178.608 176.117 -0.046 0.000 1.100 358 I CA 1.889 63.153 61.300 -0.061 0.000 1.374 358 I CB -0.185 37.771 38.000 -0.073 0.000 1.057 358 I HN 0.348 nan 8.210 nan 0.000 0.413 359 K N 1.094 121.467 120.400 -0.047 0.000 2.026 359 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 359 K C 1.867 178.450 176.600 -0.028 0.000 1.048 359 K CA 1.941 58.207 56.287 -0.035 0.000 0.929 359 K CB -0.125 32.355 32.500 -0.032 0.000 0.713 359 K HN 0.294 nan 8.250 nan 0.000 0.439 360 N N -0.121 118.561 118.700 -0.029 0.000 2.104 360 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 360 N C 1.527 177.025 175.510 -0.021 0.000 1.024 360 N CA 1.313 54.348 53.050 -0.024 0.000 0.853 360 N CB -0.088 38.383 38.487 -0.025 0.000 1.008 360 N HN 0.085 nan 8.380 nan 0.000 0.424 361 S N -0.060 115.626 115.700 -0.024 0.000 2.584 361 S HA 0.021 4.490 4.470 -0.000 0.000 0.240 361 S C 1.139 175.729 174.600 -0.016 0.000 0.975 361 S CA 0.842 59.031 58.200 -0.019 0.000 0.949 361 S CB -0.059 63.129 63.200 -0.020 0.000 0.761 361 S HN 0.253 nan 8.310 nan 0.000 0.536 362 R N 0.640 121.129 120.500 -0.018 0.000 2.549 362 R HA 0.211 4.551 4.340 -0.000 0.000 0.344 362 R C 0.701 176.993 176.300 -0.013 0.000 0.979 362 R CA 0.278 56.369 56.100 -0.015 0.000 1.140 362 R CB 0.785 31.074 30.300 -0.018 0.000 1.377 362 R HN 0.420 nan 8.270 nan 0.000 0.541 363 S N 0.000 115.692 115.700 -0.013 0.000 2.498 363 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 363 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 363 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 363 S HN 0.000 nan 8.310 nan 0.000 0.517