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 2efx_1_E DATA FIRST_RESID 2 DATA SEQUENCE SDLNNAIQGI LDDHVARGVV GVSLALCLPG EETSLYQSGY ADKXNKMPMT 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 XPVDGVWDST 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 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 D N -0.079 120.334 120.400 0.022 0.000 2.149 3 D HA 0.021 4.661 4.640 -0.000 0.000 0.201 3 D C 1.708 178.014 176.300 0.010 0.000 0.972 3 D CA 1.472 55.479 54.000 0.013 0.000 0.835 3 D CB -0.191 40.612 40.800 0.005 0.000 0.966 3 D HN 0.397 nan 8.370 nan 0.000 0.476 4 L N 0.509 121.742 121.223 0.016 0.000 2.156 4 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 4 L C 1.642 178.520 176.870 0.013 0.000 1.095 4 L CA 1.404 56.246 54.840 0.003 0.000 0.770 4 L CB -0.484 41.580 42.059 0.008 0.000 0.914 4 L HN 0.021 nan 8.230 nan 0.000 0.439 5 N N -0.384 118.373 118.700 0.094 0.000 2.084 5 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 5 N C 1.352 176.934 175.510 0.121 0.000 1.030 5 N CA 1.498 54.685 53.050 0.229 0.000 0.849 5 N CB -0.263 38.378 38.487 0.257 0.000 1.012 5 N HN 0.536 nan 8.380 nan 0.000 0.423 6 N N 1.015 119.754 118.700 0.065 0.000 2.309 6 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 6 N C 1.810 177.314 175.510 -0.010 0.000 1.018 6 N CA 0.557 53.627 53.050 0.033 0.000 0.876 6 N CB 0.003 38.505 38.487 0.025 0.000 0.972 6 N HN 0.224 nan 8.380 nan 0.000 0.434 7 A N 1.783 124.584 122.820 -0.032 0.000 1.855 7 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 7 A C 2.204 179.719 177.584 -0.115 0.000 1.191 7 A CA 0.872 52.872 52.037 -0.062 0.000 0.613 7 A CB -0.601 18.362 19.000 -0.061 0.000 0.829 7 A HN 0.117 nan 8.150 nan 0.000 0.442 8 I N -0.878 119.572 120.570 -0.200 0.000 2.179 8 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 8 I C 2.799 178.742 176.117 -0.289 0.000 1.088 8 I CA 1.832 62.911 61.300 -0.369 0.000 1.357 8 I CB -0.312 37.193 38.000 -0.826 0.000 1.051 8 I HN 0.383 nan 8.210 nan 0.000 0.409 9 Q N 1.205 120.903 119.800 -0.170 0.000 2.077 9 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 9 Q C 2.140 178.120 176.000 -0.033 0.000 0.989 9 Q CA 2.340 58.127 55.803 -0.027 0.000 0.853 9 Q CB -0.904 27.876 28.738 0.069 0.000 0.907 9 Q HN 0.512 nan 8.270 nan 0.000 0.418 10 G N 0.045 108.823 108.800 -0.037 0.000 2.442 10 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 10 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 10 G C 1.439 176.320 174.900 -0.031 0.000 1.141 10 G CA 1.028 46.112 45.100 -0.027 0.000 0.763 10 G HN 0.424 nan 8.290 nan 0.000 0.554 11 I N 0.308 120.840 120.570 -0.064 0.000 2.163 11 I HA -0.125 4.045 4.170 -0.000 0.000 0.240 11 I C 2.737 178.838 176.117 -0.026 0.000 1.081 11 I CA 0.725 61.987 61.300 -0.062 0.000 1.353 11 I CB -0.224 37.706 38.000 -0.116 0.000 1.054 11 I HN 0.117 nan 8.210 nan 0.000 0.407 12 L N 0.251 121.448 121.223 -0.043 0.000 2.012 12 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 12 L C 2.218 179.123 176.870 0.058 0.000 1.073 12 L CA 1.398 56.247 54.840 0.015 0.000 0.748 12 L CB -0.967 41.093 42.059 0.001 0.000 0.891 12 L HN 0.303 nan 8.230 nan 0.000 0.431 13 D N 0.000 120.415 120.400 0.025 0.000 2.117 13 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 13 D C 1.815 178.133 176.300 0.031 0.000 0.987 13 D CA 1.158 55.169 54.000 0.018 0.000 0.829 13 D CB -0.335 40.468 40.800 0.005 0.000 0.961 13 D HN 0.253 nan 8.370 nan 0.000 0.460 14 D N -0.551 119.872 120.400 0.039 0.000 2.182 14 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 14 D C 1.892 178.253 176.300 0.100 0.000 0.986 14 D CA 0.937 54.966 54.000 0.048 0.000 0.847 14 D CB -0.154 40.669 40.800 0.038 0.000 0.942 14 D HN 0.315 nan 8.370 nan 0.000 0.467 15 H N 0.175 119.256 119.070 0.018 0.000 2.333 15 H HA -0.051 4.505 4.556 -0.000 0.000 0.302 15 H C 2.104 177.483 175.328 0.085 0.000 1.075 15 H CA 1.907 57.991 56.048 0.061 0.000 1.348 15 H CB -0.361 29.419 29.762 0.030 0.000 1.393 15 H HN 0.033 nan 8.280 nan 0.000 0.509 16 V N -0.386 119.540 119.914 0.019 0.000 2.407 16 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 16 V C 2.310 178.392 176.094 -0.020 0.000 1.055 16 V CA 1.914 64.196 62.300 -0.030 0.000 1.049 16 V CB -1.417 30.394 31.823 -0.020 0.000 0.662 16 V HN 0.501 nan 8.190 nan 0.000 0.455 17 A N 0.276 123.088 122.820 -0.013 0.000 2.076 17 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 17 A C 2.331 179.887 177.584 -0.047 0.000 1.160 17 A CA 1.866 53.892 52.037 -0.018 0.000 0.653 17 A CB -0.640 18.353 19.000 -0.013 0.000 0.801 17 A HN 0.655 nan 8.150 nan 0.000 0.455 18 R N -2.042 118.413 120.500 -0.074 0.000 2.275 18 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 18 R C 1.470 177.639 176.300 -0.218 0.000 0.989 18 R CA 0.713 56.696 56.100 -0.195 0.000 1.016 18 R CB 0.076 30.234 30.300 -0.237 0.000 0.918 18 R HN 0.615 nan 8.270 nan 0.000 0.473 19 G N -0.504 108.276 108.800 -0.033 0.000 3.382 19 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 19 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 19 G C -0.063 174.996 174.900 0.263 0.000 1.025 19 G CA -0.546 44.646 45.100 0.153 0.000 0.869 19 G HN 0.027 nan 8.290 nan 0.000 0.458 20 V N 2.541 122.539 119.914 0.141 0.000 2.694 20 V HA 0.133 4.253 4.120 -0.000 0.000 0.306 20 V C 2.135 178.303 176.094 0.123 0.000 1.054 20 V CA 0.704 63.077 62.300 0.122 0.000 1.161 20 V CB 1.430 33.168 31.823 -0.141 0.000 0.916 20 V HN 0.216 nan 8.190 nan 0.000 0.490 21 V N 4.286 124.309 119.914 0.181 0.000 2.261 21 V HA 0.055 4.175 4.120 -0.000 0.000 0.246 21 V C 1.132 177.284 176.094 0.096 0.000 1.047 21 V CA 2.118 64.483 62.300 0.108 0.000 1.015 21 V CB -0.769 31.062 31.823 0.013 0.000 0.642 21 V HN 1.061 nan 8.190 nan 0.000 0.446 22 G N -1.928 106.957 108.800 0.142 0.000 2.677 22 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 22 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 22 G C -2.142 172.856 174.900 0.164 0.000 1.435 22 G CA 0.037 45.211 45.100 0.124 0.000 0.826 22 G HN 0.184 nan 8.290 nan 0.000 0.491 23 V N -0.240 119.759 119.914 0.142 0.000 2.851 23 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 23 V C -0.965 175.195 176.094 0.110 0.000 1.129 23 V CA -0.440 61.928 62.300 0.114 0.000 0.932 23 V CB 2.034 33.930 31.823 0.122 0.000 1.024 23 V HN 1.171 nan 8.190 nan 0.000 0.426 24 S N 5.790 121.515 115.700 0.041 0.000 2.532 24 S HA 0.848 5.318 4.470 -0.000 0.000 0.299 24 S C -1.362 173.229 174.600 -0.016 0.000 1.105 24 S CA -0.511 57.732 58.200 0.071 0.000 1.018 24 S CB 1.421 64.743 63.200 0.204 0.000 1.021 24 S HN 1.022 nan 8.310 nan 0.000 0.483 25 L N 4.512 125.773 121.223 0.063 0.000 2.386 25 L HA 0.945 5.285 4.340 -0.000 0.000 0.271 25 L C -0.764 176.174 176.870 0.114 0.000 0.993 25 L CA -0.202 54.675 54.840 0.061 0.000 0.819 25 L CB 1.774 43.877 42.059 0.074 0.000 1.294 25 L HN 0.750 nan 8.230 nan 0.000 0.414 26 A N 4.735 127.595 122.820 0.066 0.000 2.343 26 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 26 A C -1.813 175.809 177.584 0.064 0.000 1.104 26 A CA -0.462 51.617 52.037 0.069 0.000 0.768 26 A CB 1.366 20.390 19.000 0.041 0.000 1.213 26 A HN 0.801 nan 8.150 nan 0.000 0.456 27 L N 2.589 123.867 121.223 0.092 0.000 2.441 27 L HA 0.630 4.970 4.340 -0.000 0.000 0.270 27 L C -1.265 175.632 176.870 0.044 0.000 0.973 27 L CA -0.150 54.730 54.840 0.066 0.000 0.842 27 L CB 1.456 43.583 42.059 0.115 0.000 1.239 27 L HN 0.762 nan 8.230 nan 0.000 0.406 28 C N 6.179 125.482 119.300 0.006 0.000 2.298 28 C HA 0.668 5.128 4.460 -0.000 0.000 0.323 28 C C 0.035 175.014 174.990 -0.019 0.000 1.284 28 C CA -0.858 58.158 59.018 -0.003 0.000 1.577 28 C CB -0.165 27.571 27.740 -0.007 0.000 2.249 28 C HN 0.842 nan 8.230 nan 0.000 0.497 29 L N 7.445 128.662 121.223 -0.010 0.000 2.421 29 L HA 0.483 4.823 4.340 -0.000 0.000 0.263 29 L C -1.793 175.065 176.870 -0.020 0.000 1.122 29 L CA -1.571 53.258 54.840 -0.020 0.000 0.804 29 L CB 0.621 42.674 42.059 -0.010 0.000 1.150 29 L HN 0.481 nan 8.230 nan 0.000 0.457 30 P HA 0.073 nan 4.420 nan 0.000 0.276 30 P C 0.467 177.761 177.300 -0.010 0.000 1.230 30 P CA 0.257 63.345 63.100 -0.019 0.000 0.776 30 P CB 1.040 32.727 31.700 -0.022 0.000 0.888 31 G N 1.661 110.457 108.800 -0.006 0.000 2.221 31 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.265 31 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.265 31 G C -0.153 174.746 174.900 -0.002 0.000 1.041 31 G CA 0.012 45.110 45.100 -0.003 0.000 0.807 31 G HN 0.633 nan 8.290 nan 0.000 0.502 32 E N -1.001 119.197 120.200 -0.003 0.000 2.445 32 E HA 0.478 4.828 4.350 -0.000 0.000 0.273 32 E C -0.404 176.195 176.600 -0.002 0.000 0.961 32 E CA -0.975 55.423 56.400 -0.002 0.000 0.807 32 E CB 1.499 31.198 29.700 -0.001 0.000 1.362 32 E HN 0.360 nan 8.360 nan 0.000 0.453 33 E N 0.380 120.578 120.200 -0.004 0.000 2.283 33 E HA 0.260 4.610 4.350 -0.000 0.000 0.267 33 E C -0.916 175.679 176.600 -0.008 0.000 1.045 33 E CA -0.417 55.980 56.400 -0.006 0.000 0.884 33 E CB 1.164 30.858 29.700 -0.010 0.000 1.106 33 E HN 0.219 nan 8.360 nan 0.000 0.408 34 T N 1.550 116.100 114.554 -0.007 0.000 2.817 34 T HA 0.068 4.418 4.350 -0.000 0.000 0.295 34 T C 0.116 174.793 174.700 -0.039 0.000 0.958 34 T CA -0.011 62.084 62.100 -0.009 0.000 1.157 34 T CB 0.546 69.415 68.868 0.002 0.000 0.898 34 T HN 0.286 nan 8.240 nan 0.000 0.536 35 S N 3.630 119.301 115.700 -0.049 0.000 2.585 35 S HA 0.656 5.126 4.470 -0.000 0.000 0.277 35 S C -0.467 173.984 174.600 -0.248 0.000 1.241 35 S CA -0.934 57.165 58.200 -0.168 0.000 1.041 35 S CB 0.201 63.313 63.200 -0.146 0.000 0.987 35 S HN 0.548 nan 8.310 nan 0.000 0.512 36 L N 3.806 124.765 121.223 -0.441 0.000 2.362 36 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 36 L C -1.518 175.027 176.870 -0.542 0.000 1.002 36 L CA -0.883 53.770 54.840 -0.313 0.000 0.818 36 L CB 1.678 43.658 42.059 -0.131 0.000 1.298 36 L HN 0.748 nan 8.230 nan 0.000 0.420 37 Y N 0.490 120.795 120.300 0.009 0.000 2.504 37 Y HA 0.570 5.120 4.550 -0.000 0.000 0.344 37 Y C -0.698 175.217 175.900 0.025 0.000 1.023 37 Y CA -1.026 57.081 58.100 0.010 0.000 1.020 37 Y CB 2.287 40.744 38.460 -0.005 0.000 1.282 37 Y HN 0.462 nan 8.280 nan 0.000 0.454 38 Q N 0.830 120.739 119.800 0.181 0.000 2.456 38 Q HA 0.828 5.168 4.340 -0.000 0.000 0.284 38 Q C -1.199 174.857 176.000 0.093 0.000 1.061 38 Q CA -1.103 54.782 55.803 0.136 0.000 0.799 38 Q CB 2.721 31.545 28.738 0.143 0.000 1.445 38 Q HN 0.564 nan 8.270 nan 0.000 0.411 39 S N -0.616 115.121 115.700 0.062 0.000 2.596 39 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 39 S C -0.379 174.188 174.600 -0.055 0.000 1.155 39 S CA 0.307 58.506 58.200 -0.001 0.000 0.827 39 S CB 1.096 64.302 63.200 0.009 0.000 1.130 39 S HN 1.433 nan 8.310 nan 0.000 0.467 40 G N 1.574 110.252 108.800 -0.203 0.000 2.645 40 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 40 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 40 G C -1.454 173.187 174.900 -0.432 0.000 1.322 40 G CA 0.288 45.148 45.100 -0.400 0.000 0.898 40 G HN 1.045 nan 8.290 nan 0.000 0.573 41 Y N -0.393 119.929 120.300 0.037 0.000 2.409 41 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 41 Y C 1.386 177.291 175.900 0.008 0.000 1.033 41 Y CA -0.052 58.059 58.100 0.018 0.000 1.094 41 Y CB 1.713 40.168 38.460 -0.008 0.000 1.210 41 Y HN 0.871 nan 8.280 nan 0.000 0.456 42 A N 0.447 123.308 122.820 0.069 0.000 2.014 42 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 42 A C 0.290 177.896 177.584 0.036 0.000 1.163 42 A CA 1.369 53.309 52.037 -0.161 0.000 0.652 42 A CB -0.086 18.373 19.000 -0.902 0.000 0.808 42 A HN 0.678 nan 8.150 nan 0.000 0.449 43 D N -0.506 119.957 120.400 0.105 0.000 2.549 43 D HA 0.307 4.947 4.640 -0.000 0.000 0.251 43 D C -0.391 175.937 176.300 0.046 0.000 1.153 43 D CA -0.450 53.632 54.000 0.137 0.000 0.861 43 D CB 1.193 42.030 40.800 0.062 0.000 1.207 43 D HN 0.243 nan 8.370 nan 0.000 0.543 47 K N 1.956 122.276 120.400 -0.134 0.000 2.800 47 K HA 0.362 4.682 4.320 -0.000 0.000 0.185 47 K C -0.564 175.903 176.600 -0.221 0.000 1.082 47 K CA -0.366 55.718 56.287 -0.338 0.000 0.978 47 K CB 0.239 32.474 32.500 -0.441 0.000 1.364 47 K HN 0.092 nan 8.250 nan 0.000 0.592 48 M N 3.478 123.066 119.600 -0.020 0.000 2.143 48 M HA 0.232 4.712 4.480 -0.000 0.000 0.348 48 M C -2.236 174.244 176.300 0.301 0.000 1.375 48 M CA -1.802 53.582 55.300 0.141 0.000 1.124 48 M CB 0.786 33.457 32.600 0.119 0.000 1.669 48 M HN 0.087 nan 8.290 nan 0.000 0.469 49 P HA 0.004 nan 4.420 nan 0.000 0.267 49 P C -0.257 177.186 177.300 0.238 0.000 1.200 49 P CA 0.041 63.313 63.100 0.286 0.000 0.772 49 P CB 0.432 32.245 31.700 0.189 0.000 0.855 50 M N 2.098 121.795 119.600 0.161 0.000 2.248 50 M HA 0.090 4.570 4.480 -0.000 0.000 0.345 50 M C 0.813 177.304 176.300 0.318 0.000 1.243 50 M CA 0.971 56.409 55.300 0.229 0.000 1.090 50 M CB -0.193 32.512 32.600 0.175 0.000 1.683 50 M HN 0.453 nan 8.290 nan 0.000 0.450 51 T N -0.355 114.502 114.554 0.505 0.000 2.926 51 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 51 T C 1.026 175.829 174.700 0.171 0.000 1.054 51 T CA -0.364 61.848 62.100 0.187 0.000 1.015 51 T CB 1.590 70.450 68.868 -0.013 0.000 1.167 51 T HN 0.716 nan 8.240 nan 0.000 0.526 52 G N -0.105 108.746 108.800 0.085 0.000 2.776 52 G HA2 0.071 4.030 3.960 -0.000 0.000 0.209 52 G HA3 0.071 4.030 3.960 -0.000 0.000 0.209 52 G C 0.594 175.529 174.900 0.059 0.000 1.145 52 G CA 0.113 45.263 45.100 0.084 0.000 0.791 52 G HN 0.791 nan 8.290 nan 0.000 0.530 53 D N -0.727 119.664 120.400 -0.014 0.000 2.407 53 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 53 D C 0.160 176.423 176.300 -0.062 0.000 1.083 53 D CA -0.198 53.773 54.000 -0.048 0.000 0.844 53 D CB 0.177 40.918 40.800 -0.098 0.000 0.967 53 D HN 0.256 nan 8.370 nan 0.000 0.506 54 H N 1.175 120.273 119.070 0.046 0.000 2.886 54 H HA 0.144 4.700 4.556 -0.000 0.000 0.329 54 H C 0.812 176.097 175.328 -0.071 0.000 1.044 54 H CA 0.285 56.302 56.048 -0.051 0.000 1.456 54 H CB 0.966 30.639 29.762 -0.148 0.000 1.464 54 H HN -0.007 nan 8.280 nan 0.000 0.573 55 L N 3.228 124.470 121.223 0.031 0.000 2.439 55 L HA 0.337 4.677 4.340 -0.000 0.000 0.261 55 L C -0.109 176.619 176.870 -0.237 0.000 1.153 55 L CA -0.137 54.724 54.840 0.034 0.000 0.808 55 L CB 0.415 42.547 42.059 0.122 0.000 1.126 55 L HN 0.350 nan 8.230 nan 0.000 0.460 56 F N -0.817 119.120 119.950 -0.022 0.000 2.599 56 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 56 F C -0.009 175.797 175.800 0.010 0.000 1.076 56 F CA -0.897 57.050 58.000 -0.089 0.000 0.937 56 F CB 1.694 40.535 39.000 -0.264 0.000 1.282 56 F HN 0.233 nan 8.300 nan 0.000 0.460 57 R N 2.573 123.326 120.500 0.422 0.000 2.296 57 R HA 0.278 4.618 4.340 -0.000 0.000 0.323 57 R C 1.028 177.439 176.300 0.185 0.000 1.067 57 R CA -0.093 56.130 56.100 0.205 0.000 0.946 57 R CB 0.325 30.735 30.300 0.183 0.000 0.991 57 R HN 0.724 nan 8.270 nan 0.000 0.448 58 I N 0.458 121.075 120.570 0.078 0.000 3.578 58 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 58 I C 1.004 177.136 176.117 0.026 0.000 1.280 58 I CA 0.275 61.602 61.300 0.045 0.000 1.347 58 I CB -0.127 37.888 38.000 0.026 0.000 1.051 58 I HN 0.725 nan 8.210 nan 0.000 0.460 59 A N 1.769 124.609 122.820 0.033 0.000 5.483 59 A HA -0.378 3.942 4.320 -0.000 0.000 0.309 59 A C 1.708 179.274 177.584 -0.029 0.000 1.898 59 A CA 1.800 53.845 52.037 0.013 0.000 0.716 59 A CB -2.246 16.754 19.000 0.001 0.000 1.309 59 A HN 0.474 nan 8.150 nan 0.000 0.380 60 S N -1.090 114.569 115.700 -0.067 0.000 2.537 60 S HA -0.104 4.366 4.470 -0.000 0.000 0.240 60 S C 1.499 175.859 174.600 -0.399 0.000 0.981 60 S CA 1.283 59.377 58.200 -0.176 0.000 0.948 60 S CB -0.964 62.193 63.200 -0.073 0.000 0.759 60 S HN 0.761 nan 8.310 nan 0.000 0.531 61 C N 1.277 120.466 119.300 -0.185 0.000 2.437 61 C HA -0.039 4.421 4.460 -0.000 0.000 0.283 61 C C 2.668 177.676 174.990 0.029 0.000 1.424 61 C CA 0.615 59.581 59.018 -0.087 0.000 1.782 61 C CB -1.757 26.029 27.740 0.076 0.000 1.833 61 C HN 0.596 nan 8.230 nan 0.000 0.532 62 T N 1.072 115.624 114.554 -0.003 0.000 2.759 62 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 62 T C 1.838 176.564 174.700 0.043 0.000 1.042 62 T CA 1.245 63.392 62.100 0.078 0.000 1.140 62 T CB -0.170 68.709 68.868 0.019 0.000 0.864 62 T HN 0.643 nan 8.240 nan 0.000 0.455 63 K N 1.107 121.365 120.400 -0.237 0.000 2.074 63 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 63 K C 2.743 179.334 176.600 -0.016 0.000 1.048 63 K CA 1.528 57.581 56.287 -0.391 0.000 0.926 63 K CB -0.295 31.599 32.500 -1.011 0.000 0.713 63 K HN 0.196 nan 8.250 nan 0.000 0.444 64 S N 0.728 116.425 115.700 -0.006 0.000 2.370 64 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 64 S C 1.754 176.402 174.600 0.081 0.000 1.033 64 S CA 1.421 59.697 58.200 0.126 0.000 1.011 64 S CB -0.326 62.960 63.200 0.143 0.000 0.852 64 S HN 0.201 nan 8.310 nan 0.000 0.457 65 F N 1.226 121.166 119.950 -0.016 0.000 2.146 65 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 65 F C 2.166 177.987 175.800 0.037 0.000 1.096 65 F CA 0.609 58.550 58.000 -0.100 0.000 1.275 65 F CB -0.402 38.488 39.000 -0.184 0.000 1.008 65 F HN 0.168 nan 8.300 nan 0.000 0.480 66 I N 0.157 120.871 120.570 0.242 0.000 2.252 66 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 66 I C 2.678 178.870 176.117 0.125 0.000 1.102 66 I CA 1.394 62.789 61.300 0.158 0.000 1.385 66 I CB -1.783 36.297 38.000 0.134 0.000 1.064 66 I HN 0.088 nan 8.210 nan 0.000 0.414 67 A N 0.898 123.842 122.820 0.207 0.000 1.859 67 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 67 A C 2.448 180.080 177.584 0.080 0.000 1.198 67 A CA 2.893 54.984 52.037 0.090 0.000 0.629 67 A CB -1.270 17.893 19.000 0.272 0.000 0.830 67 A HN 0.418 nan 8.150 nan 0.000 0.446 68 T N -0.153 114.545 114.554 0.240 0.000 2.607 68 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 68 T C 2.013 176.842 174.700 0.215 0.000 1.049 68 T CA 1.912 64.174 62.100 0.270 0.000 1.162 68 T CB -1.069 67.973 68.868 0.291 0.000 0.863 68 T HN 0.674 nan 8.240 nan 0.000 0.424 69 G N 1.503 110.426 108.800 0.205 0.000 2.574 69 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 69 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 69 G C 1.509 176.552 174.900 0.238 0.000 1.173 69 G CA 1.234 46.522 45.100 0.313 0.000 0.772 69 G HN 0.415 nan 8.290 nan 0.000 0.585 70 L N -0.092 121.139 121.223 0.014 0.000 2.093 70 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 70 L C 2.644 179.457 176.870 -0.096 0.000 1.085 70 L CA 1.700 56.461 54.840 -0.131 0.000 0.755 70 L CB -0.615 41.277 42.059 -0.278 0.000 0.904 70 L HN 0.297 nan 8.230 nan 0.000 0.435 71 H N -0.819 118.281 119.070 0.049 0.000 2.423 71 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 71 H C 2.321 177.689 175.328 0.067 0.000 1.075 71 H CA 1.674 57.749 56.048 0.045 0.000 1.342 71 H CB -0.190 29.597 29.762 0.042 0.000 1.395 71 H HN 0.334 nan 8.280 nan 0.000 0.530 72 L N 0.260 121.613 121.223 0.217 0.000 2.046 72 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 72 L C 2.572 179.541 176.870 0.165 0.000 1.077 72 L CA 0.789 55.738 54.840 0.182 0.000 0.747 72 L CB -0.416 41.758 42.059 0.191 0.000 0.896 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 L N -1.204 120.110 121.223 0.152 0.000 2.131 73 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 73 L C 2.482 179.402 176.870 0.082 0.000 1.092 73 L CA 0.670 55.562 54.840 0.086 0.000 0.759 73 L CB -0.533 41.522 42.059 -0.007 0.000 0.903 73 L HN 0.098 nan 8.230 nan 0.000 0.435 74 V N -0.329 119.639 119.914 0.090 0.000 2.358 74 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 74 V C 2.411 178.559 176.094 0.091 0.000 1.047 74 V CA 1.640 63.998 62.300 0.097 0.000 1.035 74 V CB -0.505 31.395 31.823 0.129 0.000 0.658 74 V HN 0.511 nan 8.190 nan 0.000 0.452 75 Q N -0.525 119.332 119.800 0.095 0.000 2.167 75 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 75 Q C 1.859 177.898 176.000 0.065 0.000 0.970 75 Q CA 1.420 57.266 55.803 0.072 0.000 0.855 75 Q CB -0.202 28.578 28.738 0.069 0.000 0.911 75 Q HN 0.586 nan 8.270 nan 0.000 0.438 76 D N -0.687 119.759 120.400 0.076 0.000 2.310 76 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 76 D C 1.214 177.550 176.300 0.060 0.000 0.965 76 D CA 1.259 55.300 54.000 0.069 0.000 0.879 76 D CB 0.095 40.945 40.800 0.084 0.000 0.921 76 D HN 0.462 nan 8.370 nan 0.000 0.510 77 G N -0.245 108.593 108.800 0.064 0.000 2.176 77 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.232 77 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.232 77 G C 1.253 176.193 174.900 0.067 0.000 0.986 77 G CA 0.999 46.134 45.100 0.058 0.000 0.643 77 G HN 0.430 nan 8.290 nan 0.000 0.522 78 T N -2.260 112.342 114.554 0.080 0.000 3.067 78 T HA 0.532 4.881 4.350 -0.000 0.000 0.257 78 T C 0.737 175.530 174.700 0.156 0.000 1.105 78 T CA 0.918 63.078 62.100 0.100 0.000 1.104 78 T CB 0.768 69.694 68.868 0.097 0.000 0.925 78 T HN 0.804 nan 8.240 nan 0.000 0.498 79 V N 1.656 121.659 119.914 0.149 0.000 2.735 79 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 79 V C -1.139 175.043 176.094 0.147 0.000 1.061 79 V CA -1.264 61.157 62.300 0.201 0.000 0.913 79 V CB 2.041 33.943 31.823 0.133 0.000 1.005 79 V HN 0.338 nan 8.190 nan 0.000 0.428 80 D N 2.942 123.445 120.400 0.173 0.000 2.308 80 D HA 0.362 5.002 4.640 -0.000 0.000 0.242 80 D C 0.815 177.191 176.300 0.126 0.000 1.059 80 D CA -0.434 53.642 54.000 0.127 0.000 0.830 80 D CB 2.195 43.060 40.800 0.109 0.000 1.161 80 D HN 0.435 nan 8.370 nan 0.000 0.494 81 L N 2.381 123.661 121.223 0.094 0.000 2.265 81 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 81 L C 1.129 178.061 176.870 0.103 0.000 1.117 81 L CA 0.955 55.839 54.840 0.074 0.000 0.782 81 L CB 0.032 42.122 42.059 0.051 0.000 0.914 81 L HN 0.391 nan 8.230 nan 0.000 0.441 82 D N -0.438 120.031 120.400 0.115 0.000 2.363 82 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 82 D C 0.516 176.897 176.300 0.136 0.000 1.093 82 D CA 0.081 54.161 54.000 0.133 0.000 0.837 82 D CB 0.367 41.236 40.800 0.115 0.000 0.948 82 D HN 0.544 nan 8.370 nan 0.000 0.507 83 E N 1.724 122.012 120.200 0.146 0.000 2.343 83 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 83 E C -2.689 174.024 176.600 0.189 0.000 1.047 83 E CA -2.012 54.476 56.400 0.146 0.000 0.874 83 E CB 0.956 30.740 29.700 0.140 0.000 1.033 83 E HN -0.223 nan 8.360 nan 0.000 0.409 84 P HA 0.028 nan 4.420 nan 0.000 0.271 84 P C 0.444 177.897 177.300 0.255 0.000 1.216 84 P CA -0.177 63.023 63.100 0.168 0.000 0.776 84 P CB 0.440 32.203 31.700 0.105 0.000 0.881 85 I N -0.493 120.271 120.570 0.323 0.000 3.444 85 I HA -0.077 4.093 4.170 -0.000 0.000 0.287 85 I C 1.224 177.590 176.117 0.414 0.000 1.302 85 I CA 0.641 62.261 61.300 0.535 0.000 1.368 85 I CB -1.203 37.093 38.000 0.492 0.000 1.048 85 I HN 0.218 nan 8.210 nan 0.000 0.487 86 T N -0.376 114.298 114.554 0.200 0.000 2.822 86 T HA -0.254 4.096 4.350 -0.000 0.000 0.270 86 T C 1.943 176.599 174.700 -0.073 0.000 1.064 86 T CA 1.628 63.777 62.100 0.082 0.000 1.131 86 T CB -0.585 68.305 68.868 0.037 0.000 0.858 86 T HN 0.579 nan 8.240 nan 0.000 0.483 87 R N -0.258 120.099 120.500 -0.237 0.000 2.120 87 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 87 R C 1.857 177.696 176.300 -0.768 0.000 1.123 87 R CA 1.645 57.368 56.100 -0.628 0.000 0.975 87 R CB -0.191 29.427 30.300 -1.137 0.000 0.866 87 R HN 0.609 nan 8.270 nan 0.000 0.446 88 W N -1.252 119.770 121.300 -0.463 0.000 2.842 88 W HA 0.197 4.857 4.660 -0.000 0.000 0.267 88 W C -0.216 175.743 176.519 -0.935 0.000 1.219 88 W CA -0.273 56.528 57.345 -0.907 0.000 1.458 88 W CB 0.410 29.045 29.460 -1.375 0.000 1.006 88 W HN -0.065 nan 8.180 nan 0.000 0.603 89 F N 1.276 121.315 119.950 0.148 0.000 2.577 89 F HA 0.306 4.833 4.527 -0.000 0.000 0.342 89 F C -1.639 174.177 175.800 0.027 0.000 1.479 89 F CA -2.379 55.667 58.000 0.077 0.000 1.110 89 F CB -0.382 38.674 39.000 0.094 0.000 1.306 89 F HN -0.321 nan 8.300 nan 0.000 0.554 90 P HA -0.134 nan 4.420 nan 0.000 0.219 90 P C 0.374 177.702 177.300 0.045 0.000 1.146 90 P CA 1.503 64.631 63.100 0.046 0.000 0.808 90 P CB 0.436 32.131 31.700 -0.007 0.000 0.779 91 D N -0.630 119.797 120.400 0.045 0.000 2.368 91 D HA 0.104 4.744 4.640 -0.000 0.000 0.218 91 D C 0.671 176.942 176.300 -0.048 0.000 1.112 91 D CA -0.236 53.763 54.000 -0.001 0.000 0.834 91 D CB 0.206 40.999 40.800 -0.012 0.000 0.953 91 D HN 0.213 nan 8.370 nan 0.000 0.505 92 L N 2.256 123.469 121.223 -0.017 0.000 2.361 92 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 92 L C -2.369 174.458 176.870 -0.072 0.000 1.113 92 L CA -1.257 53.509 54.840 -0.124 0.000 0.849 92 L CB 0.653 42.687 42.059 -0.042 0.000 1.155 92 L HN -0.319 nan 8.230 nan 0.000 0.452 93 P HA -0.023 nan 4.420 nan 0.000 0.262 93 P C -0.622 176.738 177.300 0.099 0.000 1.182 93 P CA 0.297 63.403 63.100 0.010 0.000 0.761 93 P CB 0.258 31.997 31.700 0.066 0.000 0.795 94 K N 0.992 121.442 120.400 0.083 0.000 3.341 94 K HA -0.269 4.051 4.320 -0.000 0.000 0.305 94 K C 1.098 177.755 176.600 0.095 0.000 1.270 94 K CA 0.766 57.108 56.287 0.091 0.000 0.897 94 K CB -2.165 30.395 32.500 0.100 0.000 1.264 94 K HN 0.519 nan 8.250 nan 0.000 0.468 95 A N 0.855 123.733 122.820 0.097 0.000 2.015 95 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 95 A C 2.394 180.047 177.584 0.116 0.000 1.163 95 A CA 1.686 53.795 52.037 0.119 0.000 0.646 95 A CB -0.342 18.747 19.000 0.147 0.000 0.806 95 A HN 0.548 nan 8.150 nan 0.000 0.448 96 A N -1.145 121.732 122.820 0.094 0.000 2.070 96 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 96 A C 1.874 179.522 177.584 0.106 0.000 1.159 96 A CA 1.632 53.722 52.037 0.089 0.000 0.656 96 A CB -0.249 18.792 19.000 0.068 0.000 0.800 96 A HN 0.526 nan 8.150 nan 0.000 0.453 97 Q N -1.052 118.815 119.800 0.113 0.000 2.247 97 Q HA 0.360 4.700 4.340 -0.000 0.000 0.204 97 Q C -0.306 175.776 176.000 0.137 0.000 0.872 97 Q CA 0.191 56.079 55.803 0.141 0.000 0.951 97 Q CB 0.365 29.186 28.738 0.138 0.000 1.099 97 Q HN 0.627 nan 8.270 nan 0.000 0.501 98 M N 2.396 122.060 119.600 0.107 0.000 2.023 98 M HA 0.366 4.846 4.480 -0.000 0.000 0.325 98 M C -2.420 173.945 176.300 0.109 0.000 0.963 98 M CA -2.064 53.270 55.300 0.056 0.000 0.928 98 M CB 1.415 34.033 32.600 0.031 0.000 1.429 98 M HN -0.190 nan 8.290 nan 0.000 0.404 99 P HA 0.078 nan 4.420 nan 0.000 0.272 99 P C 0.930 178.291 177.300 0.100 0.000 1.223 99 P CA -0.320 62.878 63.100 0.163 0.000 0.784 99 P CB 1.212 33.056 31.700 0.240 0.000 0.923 100 V N 3.129 123.110 119.914 0.112 0.000 2.370 100 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 100 V C 2.783 178.854 176.094 -0.038 0.000 1.068 100 V CA 2.778 65.090 62.300 0.020 0.000 1.061 100 V CB -1.362 30.466 31.823 0.007 0.000 0.656 100 V HN 0.695 nan 8.190 nan 0.000 0.455 101 R N 0.447 120.966 120.500 0.033 0.000 2.127 101 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 101 R C 2.185 178.506 176.300 0.036 0.000 1.134 101 R CA 2.126 58.275 56.100 0.082 0.000 0.975 101 R CB -0.747 29.649 30.300 0.161 0.000 0.865 101 R HN 0.482 nan 8.270 nan 0.000 0.447 102 I N 1.233 121.742 120.570 -0.101 0.000 2.756 102 I HA -0.135 4.035 4.170 -0.000 0.000 0.262 102 I C 1.638 177.576 176.117 -0.299 0.000 1.225 102 I CA 0.730 61.832 61.300 -0.330 0.000 1.472 102 I CB 0.148 37.831 38.000 -0.529 0.000 1.094 102 I HN 0.236 nan 8.210 nan 0.000 0.454 103 L N -0.292 120.774 121.223 -0.262 0.000 2.291 103 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 103 L C 1.895 178.429 176.870 -0.559 0.000 1.120 103 L CA 0.797 55.428 54.840 -0.349 0.000 0.799 103 L CB -0.200 41.661 42.059 -0.330 0.000 0.925 103 L HN 0.268 nan 8.230 nan 0.000 0.446 104 L N -0.359 120.587 121.223 -0.461 0.000 2.609 104 L HA 0.079 4.419 4.340 -0.000 0.000 0.230 104 L C 1.423 178.095 176.870 -0.331 0.000 1.087 104 L CA 0.070 54.612 54.840 -0.495 0.000 0.874 104 L CB -0.090 41.835 42.059 -0.223 0.000 1.114 104 L HN 0.353 nan 8.230 nan 0.000 0.488 105 N N -2.045 116.463 118.700 -0.320 0.000 2.230 105 N HA -0.093 4.647 4.740 -0.000 0.000 0.202 105 N C 0.384 175.795 175.510 -0.165 0.000 1.119 105 N CA -0.204 52.666 53.050 -0.300 0.000 0.851 105 N CB -0.250 38.041 38.487 -0.326 0.000 0.990 105 N HN 0.161 nan 8.380 nan 0.000 0.497 106 H N -0.237 118.771 119.070 -0.103 0.000 2.899 106 H HA -0.122 4.434 4.556 -0.000 0.000 0.282 106 H C -0.142 175.129 175.328 -0.095 0.000 1.198 106 H CA 0.946 56.942 56.048 -0.086 0.000 1.140 106 H CB -1.428 28.301 29.762 -0.055 0.000 1.317 106 H HN 0.551 nan 8.280 nan 0.000 0.375 107 R N -0.183 120.241 120.500 -0.127 0.000 2.565 107 R HA 0.110 4.450 4.340 -0.000 0.000 0.347 107 R C 1.769 177.905 176.300 -0.273 0.000 1.010 107 R CA 0.741 56.713 56.100 -0.214 0.000 1.126 107 R CB 0.625 30.803 30.300 -0.203 0.000 1.331 107 R HN 0.288 nan 8.270 nan 0.000 0.552 108 S N -0.212 115.364 115.700 -0.206 0.000 2.402 108 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 108 S C 1.691 176.275 174.600 -0.026 0.000 1.021 108 S CA 1.044 59.126 58.200 -0.198 0.000 0.974 108 S CB -0.020 63.079 63.200 -0.169 0.000 0.800 108 S HN 0.462 nan 8.310 nan 0.000 0.484 109 G N 0.888 109.757 108.800 0.115 0.000 2.179 109 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 109 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 109 G C 0.031 174.880 174.900 -0.084 0.000 0.977 109 G CA 0.257 45.372 45.100 0.024 0.000 0.641 109 G HN 0.566 nan 8.290 nan 0.000 0.533 110 L N 2.650 123.827 121.223 -0.077 0.000 2.559 110 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 110 L C -0.985 175.749 176.870 -0.226 0.000 1.232 110 L CA -1.120 53.624 54.840 -0.161 0.000 0.885 110 L CB 0.283 42.275 42.059 -0.112 0.000 1.131 110 L HN 0.066 nan 8.230 nan 0.000 0.498 111 P HA 0.087 nan 4.420 nan 0.000 0.271 111 P C -1.156 176.027 177.300 -0.195 0.000 1.216 111 P CA -0.277 62.618 63.100 -0.342 0.000 0.776 111 P CB 1.012 32.388 31.700 -0.540 0.000 0.881 112 D N 0.531 120.878 120.400 -0.088 0.000 2.272 112 D HA 0.405 5.045 4.640 -0.000 0.000 0.247 112 D C 0.484 176.826 176.300 0.069 0.000 0.990 112 D CA -0.483 53.497 54.000 -0.033 0.000 0.931 112 D CB 0.708 41.452 40.800 -0.093 0.000 1.195 112 D HN 0.347 nan 8.370 nan 0.000 0.477 113 F N -0.234 119.761 119.950 0.076 0.000 2.712 113 F HA 0.352 4.879 4.527 -0.000 0.000 0.297 113 F C 1.755 177.649 175.800 0.157 0.000 1.114 113 F CA -0.355 57.745 58.000 0.167 0.000 1.305 113 F CB -0.399 38.719 39.000 0.198 0.000 1.086 113 F HN 0.374 nan 8.300 nan 0.000 0.599 114 E N 1.323 121.297 120.200 -0.377 0.000 2.058 114 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 114 E C 1.523 178.134 176.600 0.018 0.000 0.997 114 E CA 2.013 58.284 56.400 -0.215 0.000 0.801 114 E CB -0.348 29.162 29.700 -0.318 0.000 0.746 114 E HN 0.401 nan 8.360 nan 0.000 0.450 115 T N 0.006 114.570 114.554 0.016 0.000 2.962 115 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 115 T C 1.627 176.387 174.700 0.101 0.000 1.088 115 T CA 1.256 63.387 62.100 0.051 0.000 1.127 115 T CB -0.027 68.862 68.868 0.035 0.000 0.883 115 T HN 0.083 nan 8.240 nan 0.000 0.493 116 S N 0.182 115.984 115.700 0.170 0.000 2.524 116 S HA 0.351 4.821 4.470 -0.000 0.000 0.215 116 S C 0.598 175.401 174.600 0.340 0.000 0.986 116 S CA -0.119 58.204 58.200 0.205 0.000 0.911 116 S CB 0.141 63.384 63.200 0.072 0.000 0.805 116 S HN 0.427 nan 8.310 nan 0.000 0.501 117 M N 3.604 123.403 119.600 0.332 0.000 2.185 117 M HA 0.235 4.715 4.480 -0.000 0.000 0.357 117 M C -2.258 174.190 176.300 0.246 0.000 1.260 117 M CA -1.856 53.601 55.300 0.263 0.000 1.124 117 M CB 0.521 33.269 32.600 0.246 0.000 1.600 117 M HN -0.033 nan 8.290 nan 0.000 0.467 118 P HA 0.021 nan 4.420 nan 0.000 0.269 118 P C -0.064 177.374 177.300 0.230 0.000 1.215 118 P CA -0.049 63.136 63.100 0.142 0.000 0.780 118 P CB 0.766 32.511 31.700 0.074 0.000 0.898 119 M N 1.134 120.823 119.600 0.149 0.000 2.388 119 M HA 0.109 4.589 4.480 -0.000 0.000 0.265 119 M C 0.408 176.846 176.300 0.230 0.000 1.088 119 M CA 1.291 56.747 55.300 0.260 0.000 1.134 119 M CB 0.106 32.773 32.600 0.112 0.000 1.384 119 M HN 0.240 nan 8.290 nan 0.000 0.447 120 I N 0.010 120.558 120.570 -0.036 0.000 2.382 120 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 120 I C -0.589 175.484 176.117 -0.074 0.000 1.002 120 I CA -0.593 60.629 61.300 -0.130 0.000 1.135 120 I CB 1.648 39.359 38.000 -0.482 0.000 1.288 120 I HN -0.073 nan 8.210 nan 0.000 0.448 121 S N 3.451 119.128 115.700 -0.037 0.000 2.556 121 S HA 0.271 4.741 4.470 -0.000 0.000 0.280 121 S C -0.861 173.703 174.600 -0.059 0.000 1.141 121 S CA -0.543 57.621 58.200 -0.059 0.000 0.883 121 S CB 1.633 64.800 63.200 -0.055 0.000 1.103 121 S HN 0.633 nan 8.310 nan 0.000 0.453 122 D N 1.805 122.163 120.400 -0.069 0.000 2.363 122 D HA 0.189 4.829 4.640 -0.000 0.000 0.214 122 D C 0.314 176.553 176.300 -0.101 0.000 1.093 122 D CA 0.100 54.060 54.000 -0.068 0.000 0.837 122 D CB 0.350 41.114 40.800 -0.061 0.000 0.948 122 D HN 0.464 nan 8.370 nan 0.000 0.507 123 K N 0.462 120.776 120.400 -0.142 0.000 2.436 123 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 123 K C -0.439 176.040 176.600 -0.201 0.000 0.999 123 K CA 0.149 56.286 56.287 -0.250 0.000 0.980 123 K CB 0.516 32.751 32.500 -0.443 0.000 0.919 123 K HN -0.195 nan 8.250 nan 0.000 0.484 124 S N 3.505 119.072 115.700 -0.221 0.000 2.457 124 S HA 0.271 4.741 4.470 -0.000 0.000 0.289 124 S C -1.246 173.240 174.600 -0.190 0.000 1.163 124 S CA -0.692 57.433 58.200 -0.126 0.000 1.078 124 S CB 0.286 63.430 63.200 -0.093 0.000 0.987 124 S HN 0.463 nan 8.310 nan 0.000 0.482 125 W N 1.809 123.022 121.300 -0.144 0.000 2.516 125 W HA 0.502 5.162 4.660 -0.000 0.000 0.343 125 W C 0.820 177.278 176.519 -0.101 0.000 1.094 125 W CA -0.574 56.683 57.345 -0.146 0.000 1.250 125 W CB 1.010 30.351 29.460 -0.199 0.000 1.308 125 W HN 0.581 nan 8.180 nan 0.000 0.588 126 T N -1.276 113.391 114.554 0.190 0.000 2.952 126 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 126 T C 0.885 175.679 174.700 0.158 0.000 1.024 126 T CA -0.265 61.920 62.100 0.142 0.000 1.029 126 T CB 1.648 70.577 68.868 0.103 0.000 1.094 126 T HN 0.531 nan 8.240 nan 0.000 0.515 127 A N 0.870 123.780 122.820 0.149 0.000 1.873 127 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 127 A C 2.343 179.991 177.584 0.106 0.000 1.193 127 A CA 2.209 54.323 52.037 0.128 0.000 0.629 127 A CB -1.393 17.725 19.000 0.197 0.000 0.826 127 A HN 0.856 nan 8.150 nan 0.000 0.447 128 Q N -0.126 119.755 119.800 0.135 0.000 2.096 128 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 128 Q C 1.946 178.035 176.000 0.148 0.000 0.982 128 Q CA 2.329 58.212 55.803 0.133 0.000 0.850 128 Q CB -0.426 28.392 28.738 0.133 0.000 0.901 128 Q HN 0.782 nan 8.270 nan 0.000 0.422 129 E N -0.550 119.752 120.200 0.169 0.000 2.058 129 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 129 E C 1.914 178.706 176.600 0.319 0.000 0.997 129 E CA 1.556 58.101 56.400 0.242 0.000 0.801 129 E CB -0.253 29.588 29.700 0.235 0.000 0.746 129 E HN 0.514 nan 8.360 nan 0.000 0.450 130 I N 0.391 121.062 120.570 0.168 0.000 2.208 130 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 130 I C 2.405 178.534 176.117 0.020 0.000 1.097 130 I CA 0.737 61.945 61.300 -0.152 0.000 1.363 130 I CB -0.205 37.426 38.000 -0.615 0.000 1.051 130 I HN 0.075 nan 8.210 nan 0.000 0.413 131 V N 0.772 120.739 119.914 0.087 0.000 2.343 131 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 131 V C 2.078 178.378 176.094 0.344 0.000 1.051 131 V CA 2.016 64.433 62.300 0.197 0.000 1.036 131 V CB -0.661 31.234 31.823 0.119 0.000 0.654 131 V HN 0.398 nan 8.190 nan 0.000 0.451 132 D N -0.477 120.094 120.400 0.284 0.000 2.117 132 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 132 D C 1.893 178.420 176.300 0.379 0.000 0.987 132 D CA 1.295 55.468 54.000 0.289 0.000 0.829 132 D CB -0.390 40.543 40.800 0.221 0.000 0.961 132 D HN 0.436 nan 8.370 nan 0.000 0.460 133 F N 1.941 122.054 119.950 0.271 0.000 2.095 133 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 133 F C 2.435 178.444 175.800 0.348 0.000 1.104 133 F CA 1.456 59.660 58.000 0.341 0.000 1.232 133 F CB -0.190 39.000 39.000 0.318 0.000 0.987 133 F HN -0.156 nan 8.300 nan 0.000 0.475 134 S N 0.328 116.259 115.700 0.385 0.000 2.359 134 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 134 S C 1.836 176.452 174.600 0.027 0.000 1.039 134 S CA 1.818 60.146 58.200 0.212 0.000 1.042 134 S CB -1.011 62.314 63.200 0.208 0.000 0.915 134 S HN 0.389 nan 8.310 nan 0.000 0.439 135 F N 1.383 121.382 119.950 0.081 0.000 2.408 135 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 135 F C 2.452 178.235 175.800 -0.027 0.000 1.090 135 F CA 0.920 58.936 58.000 0.026 0.000 1.427 135 F CB -0.123 38.893 39.000 0.028 0.000 1.070 135 F HN 0.089 nan 8.300 nan 0.000 0.549 136 R N -1.340 119.208 120.500 0.079 0.000 2.189 136 R HA -0.002 4.338 4.340 -0.000 0.000 0.203 136 R C 1.197 177.257 176.300 -0.399 0.000 1.012 136 R CA 1.150 57.166 56.100 -0.141 0.000 1.015 136 R CB -0.068 30.144 30.300 -0.146 0.000 0.938 136 R HN 0.259 nan 8.270 nan 0.000 0.472 137 H N -1.479 117.461 119.070 -0.217 0.000 2.800 137 H HA 0.350 4.906 4.556 -0.000 0.000 0.257 137 H C 0.688 175.932 175.328 -0.140 0.000 0.967 137 H CA 0.393 56.303 56.048 -0.230 0.000 1.192 137 H CB 0.706 30.204 29.762 -0.441 0.000 1.441 137 H HN 0.251 nan 8.280 nan 0.000 0.461 138 G N 0.447 109.231 108.800 -0.026 0.000 2.588 138 G HA2 0.429 4.389 3.960 -0.000 0.000 0.281 138 G HA3 0.429 4.389 3.960 -0.000 0.000 0.281 138 G C -0.787 174.059 174.900 -0.090 0.000 1.236 138 G CA -0.348 44.719 45.100 -0.055 0.000 0.969 138 G HN 0.071 nan 8.290 nan 0.000 0.504 139 V N 0.303 120.157 119.914 -0.099 0.000 2.409 139 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 139 V C 0.055 176.064 176.094 -0.142 0.000 1.020 139 V CA -0.585 61.656 62.300 -0.099 0.000 0.848 139 V CB 1.210 32.988 31.823 -0.075 0.000 0.990 139 V HN 0.835 nan 8.190 nan 0.000 0.430 140 Q N 4.866 124.584 119.800 -0.137 0.000 2.243 140 Q HA 0.508 4.848 4.340 -0.000 0.000 0.252 140 Q C -0.682 175.244 176.000 -0.122 0.000 0.909 140 Q CA -0.429 55.286 55.803 -0.146 0.000 0.922 140 Q CB 1.246 29.930 28.738 -0.091 0.000 1.215 140 Q HN 0.681 nan 8.270 nan 0.000 0.427 141 K N 2.066 122.364 120.400 -0.169 0.000 2.346 141 K HA 0.357 4.677 4.320 -0.000 0.000 0.238 141 K C -0.803 175.749 176.600 -0.080 0.000 1.039 141 K CA -1.085 55.080 56.287 -0.202 0.000 0.861 141 K CB 1.154 33.322 32.500 -0.552 0.000 1.278 141 K HN 0.596 nan 8.250 nan 0.000 0.460 142 E N 1.993 122.190 120.200 -0.004 0.000 2.392 142 E HA 0.104 4.454 4.350 -0.000 0.000 0.264 142 E C -2.358 174.333 176.600 0.152 0.000 1.024 142 E CA -1.964 54.490 56.400 0.089 0.000 0.903 142 E CB -0.155 29.619 29.700 0.125 0.000 0.963 142 E HN 0.211 nan 8.360 nan 0.000 0.432 143 P HA -0.099 nan 4.420 nan 0.000 0.265 143 P C -0.487 176.916 177.300 0.173 0.000 1.193 143 P CA 0.366 63.475 63.100 0.016 0.000 0.765 143 P CB 0.106 31.788 31.700 -0.031 0.000 0.823 144 W N -0.254 121.103 121.300 0.095 0.000 2.829 144 W HA -0.255 4.405 4.660 -0.000 0.000 0.293 144 W C 1.423 177.931 176.519 -0.018 0.000 1.133 144 W CA 0.827 58.180 57.345 0.013 0.000 0.572 144 W CB -2.958 26.520 29.460 0.030 0.000 2.175 144 W HN 0.669 nan 8.180 nan 0.000 1.311 145 H N -0.617 118.560 119.070 0.177 0.000 2.456 145 H HA 0.377 4.933 4.556 -0.000 0.000 0.296 145 H C 1.454 176.846 175.328 0.107 0.000 1.079 145 H CA 1.648 57.767 56.048 0.118 0.000 1.322 145 H CB -0.108 29.694 29.762 0.066 0.000 1.388 145 H HN 0.304 nan 8.280 nan 0.000 0.538 146 G N -0.739 107.704 108.800 -0.596 0.000 2.359 146 G HA2 0.161 4.121 3.960 -0.000 0.000 0.293 146 G HA3 0.161 4.121 3.960 -0.000 0.000 0.293 146 G C -1.599 173.009 174.900 -0.486 0.000 1.300 146 G CA -0.450 44.431 45.100 -0.365 0.000 0.888 146 G HN 0.266 nan 8.290 nan 0.000 0.541 147 M N 1.251 120.757 119.600 -0.157 0.000 2.108 147 M HA 0.626 5.106 4.480 -0.000 0.000 0.354 147 M C -0.558 175.783 176.300 0.069 0.000 1.229 147 M CA -0.171 55.107 55.300 -0.037 0.000 1.081 147 M CB 0.707 33.336 32.600 0.048 0.000 1.606 147 M HN 0.707 nan 8.290 nan 0.000 0.467 148 E N 4.692 124.975 120.200 0.140 0.000 2.274 148 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 148 E C -1.904 174.817 176.600 0.202 0.000 0.891 148 E CA -0.597 55.926 56.400 0.205 0.000 0.784 148 E CB 1.486 31.352 29.700 0.276 0.000 1.225 148 E HN 0.626 nan 8.360 nan 0.000 0.412 149 Y N 3.396 123.706 120.300 0.016 0.000 2.721 149 Y HA 0.090 4.640 4.550 -0.000 0.000 0.329 149 Y C -0.384 175.584 175.900 0.113 0.000 1.211 149 Y CA 1.006 59.064 58.100 -0.070 0.000 1.512 149 Y CB 0.807 39.178 38.460 -0.149 0.000 1.249 149 Y HN 0.359 nan 8.280 nan 0.000 0.549 150 S N 6.183 121.935 115.700 0.087 0.000 2.707 150 S HA 0.313 4.782 4.470 -0.000 0.000 0.312 150 S C 0.263 174.884 174.600 0.034 0.000 1.116 150 S CA -0.894 57.359 58.200 0.089 0.000 1.078 150 S CB 0.242 63.497 63.200 0.091 0.000 0.997 150 S HN 0.890 nan 8.310 nan 0.000 0.477 151 N N 2.941 121.636 118.700 -0.008 0.000 2.300 151 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 151 N C 1.303 176.974 175.510 0.269 0.000 1.016 151 N CA 1.219 54.292 53.050 0.039 0.000 0.876 151 N CB -0.202 38.098 38.487 -0.312 0.000 0.979 151 N HN 0.565 nan 8.380 nan 0.000 0.432 152 T N 0.420 115.120 114.554 0.243 0.000 2.821 152 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 152 T C 1.998 176.753 174.700 0.092 0.000 1.046 152 T CA 1.245 63.512 62.100 0.278 0.000 1.139 152 T CB -0.531 68.445 68.868 0.180 0.000 0.871 152 T HN 0.361 nan 8.240 nan 0.000 0.454 153 G N -0.149 108.662 108.800 0.019 0.000 2.442 153 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 153 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 153 G C 1.208 175.980 174.900 -0.214 0.000 1.141 153 G CA 0.486 45.506 45.100 -0.134 0.000 0.763 153 G HN 0.501 nan 8.290 nan 0.000 0.554 154 Y N 0.127 120.369 120.300 -0.096 0.000 2.337 154 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 154 Y C 2.958 178.805 175.900 -0.088 0.000 1.123 154 Y CA 0.563 58.603 58.100 -0.100 0.000 1.201 154 Y CB -0.013 38.398 38.460 -0.081 0.000 1.011 154 Y HN 0.047 nan 8.280 nan 0.000 0.545 155 V N 0.126 120.105 119.914 0.109 0.000 2.295 155 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 155 V C 2.229 178.315 176.094 -0.014 0.000 1.049 155 V CA 1.701 64.029 62.300 0.046 0.000 1.024 155 V CB -0.813 31.041 31.823 0.053 0.000 0.648 155 V HN 0.386 nan 8.190 nan 0.000 0.447 156 L N 0.172 121.344 121.223 -0.085 0.000 2.042 156 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 156 L C 2.741 179.573 176.870 -0.064 0.000 1.076 156 L CA 1.638 56.372 54.840 -0.177 0.000 0.749 156 L CB -0.805 41.015 42.059 -0.399 0.000 0.893 156 L HN 0.381 nan 8.230 nan 0.000 0.432 157 A N 0.274 122.991 122.820 -0.172 0.000 1.902 157 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 157 A C 2.423 179.905 177.584 -0.171 0.000 1.181 157 A CA 1.637 53.532 52.037 -0.237 0.000 0.623 157 A CB -1.259 17.512 19.000 -0.383 0.000 0.818 157 A HN 0.443 nan 8.150 nan 0.000 0.443 158 G N -0.346 108.365 108.800 -0.147 0.000 2.469 158 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 158 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 158 G C 1.626 176.579 174.900 0.090 0.000 1.150 158 G CA 1.380 46.397 45.100 -0.139 0.000 0.763 158 G HN 0.493 nan 8.290 nan 0.000 0.561 159 M N -0.054 119.625 119.600 0.132 0.000 2.213 159 M HA 0.091 4.570 4.480 -0.000 0.000 0.263 159 M C 2.472 178.832 176.300 0.100 0.000 1.062 159 M CA 0.990 56.421 55.300 0.219 0.000 1.105 159 M CB -0.286 32.543 32.600 0.382 0.000 1.385 159 M HN 0.216 nan 8.290 nan 0.000 0.417 160 I N 0.028 120.539 120.570 -0.098 0.000 2.252 160 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 160 I C 2.232 178.224 176.117 -0.208 0.000 1.102 160 I CA 1.253 62.276 61.300 -0.461 0.000 1.385 160 I CB -0.441 37.008 38.000 -0.918 0.000 1.064 160 I HN 0.238 nan 8.210 nan 0.000 0.414 161 I N 1.081 121.558 120.570 -0.155 0.000 2.163 161 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 161 I C 2.867 178.954 176.117 -0.050 0.000 1.085 161 I CA 1.534 62.745 61.300 -0.149 0.000 1.347 161 I CB -0.530 37.399 38.000 -0.118 0.000 1.044 161 I HN 0.200 nan 8.210 nan 0.000 0.408 162 A N -0.116 122.739 122.820 0.058 0.000 1.902 162 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 162 A C 2.359 179.986 177.584 0.072 0.000 1.181 162 A CA 1.772 53.849 52.037 0.067 0.000 0.623 162 A CB -1.088 17.981 19.000 0.114 0.000 0.818 162 A HN 0.525 nan 8.150 nan 0.000 0.443 163 H N -0.411 118.677 119.070 0.030 0.000 2.353 163 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 163 H C 1.745 177.109 175.328 0.060 0.000 1.090 163 H CA 1.785 57.870 56.048 0.062 0.000 1.327 163 H CB 0.106 29.945 29.762 0.129 0.000 1.383 163 H HN 0.413 nan 8.280 nan 0.000 0.508 164 E N -0.190 120.075 120.200 0.110 0.000 2.107 164 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 164 E C 2.220 178.802 176.600 -0.030 0.000 0.982 164 E CA 1.568 58.004 56.400 0.060 0.000 0.809 164 E CB -0.328 29.422 29.700 0.084 0.000 0.756 164 E HN 0.671 nan 8.360 nan 0.000 0.459 165 T N -3.199 111.324 114.554 -0.050 0.000 3.081 165 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 165 T C 1.557 176.236 174.700 -0.036 0.000 1.100 165 T CA 0.721 62.802 62.100 -0.032 0.000 1.038 165 T CB 0.251 69.109 68.868 -0.016 0.000 0.962 165 T HN 0.217 nan 8.240 nan 0.000 0.516 166 G N 1.298 110.060 108.800 -0.063 0.000 2.175 166 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 166 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 166 G C -0.064 174.810 174.900 -0.043 0.000 0.979 166 G CA 0.652 45.711 45.100 -0.068 0.000 0.663 166 G HN 0.702 nan 8.290 nan 0.000 0.533 167 K N -0.130 120.246 120.400 -0.040 0.000 2.477 167 K HA 0.513 4.832 4.320 -0.000 0.000 0.255 167 K C -2.824 173.712 176.600 -0.107 0.000 0.952 167 K CA -2.407 53.847 56.287 -0.056 0.000 0.826 167 K CB 2.341 34.819 32.500 -0.036 0.000 1.331 167 K HN -0.136 nan 8.250 nan 0.000 0.437 168 P HA -0.119 nan 4.420 nan 0.000 0.264 168 P C 0.014 177.086 177.300 -0.380 0.000 1.179 168 P CA 0.297 63.088 63.100 -0.515 0.000 0.763 168 P CB 0.093 31.281 31.700 -0.853 0.000 0.806 169 Y N 1.560 121.743 120.300 -0.195 0.000 2.283 169 Y HA -0.268 4.282 4.550 -0.000 0.000 0.285 169 Y C 1.967 177.877 175.900 0.016 0.000 1.176 169 Y CA 1.470 59.550 58.100 -0.033 0.000 1.229 169 Y CB -2.190 36.289 38.460 0.032 0.000 0.975 169 Y HN 0.322 nan 8.280 nan 0.000 0.537 170 S N -0.050 115.554 115.700 -0.160 0.000 2.374 170 S HA -0.270 4.200 4.470 -0.000 0.000 0.227 170 S C 1.536 176.140 174.600 0.005 0.000 1.037 170 S CA 1.528 59.740 58.200 0.020 0.000 1.024 170 S CB -0.711 62.496 63.200 0.012 0.000 0.861 170 S HN 0.551 nan 8.310 nan 0.000 0.456 171 D N 0.746 121.131 120.400 -0.025 0.000 2.144 171 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 171 D C 1.808 178.104 176.300 -0.006 0.000 0.978 171 D CA 1.444 55.437 54.000 -0.012 0.000 0.833 171 D CB -0.591 40.203 40.800 -0.011 0.000 0.961 171 D HN 0.644 nan 8.370 nan 0.000 0.470 172 H N 0.369 119.405 119.070 -0.056 0.000 2.293 172 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 172 H C 1.913 177.171 175.328 -0.117 0.000 1.082 172 H CA 1.211 57.229 56.048 -0.049 0.000 1.308 172 H CB -0.278 29.483 29.762 -0.001 0.000 1.375 172 H HN -0.053 nan 8.280 nan 0.000 0.495 173 L N 0.598 121.739 121.223 -0.137 0.000 2.042 173 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 173 L C 2.730 179.067 176.870 -0.889 0.000 1.076 173 L CA 1.954 56.522 54.840 -0.453 0.000 0.749 173 L CB -0.941 40.899 42.059 -0.366 0.000 0.893 173 L HN 0.300 nan 8.230 nan 0.000 0.432 174 R N -0.635 119.469 120.500 -0.660 0.000 2.066 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 174 R C 2.430 178.574 176.300 -0.259 0.000 1.131 174 R CA 1.598 57.396 56.100 -0.503 0.000 0.955 174 R CB -0.098 30.162 30.300 -0.067 0.000 0.851 174 R HN 0.514 nan 8.270 nan 0.000 0.432 175 S N -0.320 115.267 115.700 -0.187 0.000 2.436 175 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 175 S C 1.732 176.253 174.600 -0.131 0.000 1.014 175 S CA 0.158 58.292 58.200 -0.110 0.000 0.950 175 S CB 0.107 63.267 63.200 -0.067 0.000 0.784 175 S HN 0.241 nan 8.310 nan 0.000 0.504 176 R N 0.382 120.744 120.500 -0.230 0.000 2.223 176 R HA 0.472 4.812 4.340 -0.000 0.000 0.198 176 R C 1.422 177.646 176.300 -0.128 0.000 0.984 176 R CA 0.479 56.452 56.100 -0.212 0.000 1.018 176 R CB -0.372 29.690 30.300 -0.397 0.000 0.945 176 R HN 0.519 nan 8.270 nan 0.000 0.479 177 I N -1.772 118.697 120.570 -0.168 0.000 3.669 177 I HA 0.056 4.226 4.170 -0.000 0.000 0.255 177 I C 1.169 177.359 176.117 0.121 0.000 1.144 177 I CA 0.077 61.372 61.300 -0.009 0.000 1.447 177 I CB -0.216 37.804 38.000 0.033 0.000 1.622 177 I HN -0.222 nan 8.210 nan 0.000 0.435 178 F N 2.126 122.090 119.950 0.024 0.000 2.134 178 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 178 F C 2.661 178.450 175.800 -0.018 0.000 1.097 178 F CA 1.108 59.095 58.000 -0.021 0.000 1.264 178 F CB -1.528 37.401 39.000 -0.118 0.000 1.001 178 F HN 0.031 nan 8.300 nan 0.000 0.479 179 A N 0.853 123.755 122.820 0.136 0.000 1.841 179 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 179 A C -0.040 177.581 177.584 0.061 0.000 1.195 179 A CA 1.331 53.413 52.037 0.074 0.000 0.611 179 A CB -2.111 16.910 19.000 0.036 0.000 0.835 179 A HN 0.240 nan 8.150 nan 0.000 0.443 180 P HA -0.061 nan 4.420 nan 0.000 0.226 180 P C 0.640 177.979 177.300 0.065 0.000 1.146 180 P CA 0.902 64.030 63.100 0.047 0.000 0.773 180 P CB -0.049 31.672 31.700 0.036 0.000 0.772 181 L N -3.768 117.512 121.223 0.094 0.000 2.858 181 L HA 0.402 4.742 4.340 -0.000 0.000 0.251 181 L C 1.151 178.072 176.870 0.086 0.000 1.149 181 L CA 0.223 55.126 54.840 0.105 0.000 0.955 181 L CB -0.474 41.684 42.059 0.165 0.000 1.289 181 L HN -0.017 nan 8.230 nan 0.000 0.542 182 G N 1.619 110.462 108.800 0.071 0.000 2.273 182 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 182 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 182 G C 0.140 175.050 174.900 0.017 0.000 1.047 182 G CA 0.066 45.190 45.100 0.039 0.000 0.869 182 G HN 0.311 nan 8.290 nan 0.000 0.502 183 M N -0.262 119.353 119.600 0.025 0.000 2.557 183 M HA 0.281 4.761 4.480 -0.000 0.000 0.328 183 M C 1.361 177.539 176.300 -0.203 0.000 1.423 183 M CA 0.232 55.493 55.300 -0.065 0.000 1.418 183 M CB 0.588 33.161 32.600 -0.045 0.000 1.381 183 M HN 0.155 nan 8.290 nan 0.000 0.467 184 K N 0.583 120.865 120.400 -0.197 0.000 2.367 184 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 184 K C -0.072 176.261 176.600 -0.446 0.000 1.027 184 K CA 0.445 56.585 56.287 -0.246 0.000 1.075 184 K CB 0.584 33.024 32.500 -0.099 0.000 0.845 184 K HN 0.546 nan 8.250 nan 0.000 0.529 185 D N 0.918 121.030 120.400 -0.480 0.000 2.772 185 D HA 0.072 4.712 4.640 -0.000 0.000 0.272 185 D C -0.670 175.158 176.300 -0.787 0.000 1.314 185 D CA 0.216 53.883 54.000 -0.554 0.000 0.835 185 D CB 1.174 41.918 40.800 -0.093 0.000 1.080 185 D HN -0.114 nan 8.370 nan 0.000 0.482 186 T N 0.610 114.431 114.554 -1.222 0.000 2.841 186 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 186 T C -0.669 173.292 174.700 -1.232 0.000 0.991 186 T CA -0.575 60.884 62.100 -1.067 0.000 0.966 186 T CB 1.760 69.905 68.868 -1.205 0.000 0.962 186 T HN 0.020 nan 8.240 nan 0.000 0.438 187 W N 1.668 122.725 121.300 -0.404 0.000 2.950 187 W HA 0.542 5.202 4.660 -0.000 0.000 0.340 187 W C -1.032 175.437 176.519 -0.083 0.000 1.139 187 W CA -0.939 56.311 57.345 -0.158 0.000 1.188 187 W CB 1.831 31.290 29.460 -0.001 0.000 1.426 187 W HN 0.222 nan 8.180 nan 0.000 0.531 188 V N 2.168 122.279 119.914 0.328 0.000 2.304 188 V HA 0.207 4.327 4.120 -0.000 0.000 0.269 188 V C 1.063 177.319 176.094 0.270 0.000 1.036 188 V CA 0.018 62.496 62.300 0.297 0.000 0.840 188 V CB 0.555 32.594 31.823 0.361 0.000 1.036 188 V HN 0.891 nan 8.190 nan 0.000 0.466 189 G N 3.083 112.013 108.800 0.217 0.000 2.509 189 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 189 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 189 G C 1.269 176.247 174.900 0.131 0.000 1.124 189 G CA 1.151 46.375 45.100 0.207 0.000 0.776 189 G HN 0.619 nan 8.290 nan 0.000 0.547 190 T N -0.326 114.268 114.554 0.066 0.000 2.942 190 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 190 T C 1.620 176.095 174.700 -0.374 0.000 1.062 190 T CA 0.736 62.737 62.100 -0.166 0.000 1.139 190 T CB -0.111 68.619 68.868 -0.230 0.000 0.883 190 T HN 0.425 nan 8.240 nan 0.000 0.468 191 H N 0.171 119.253 119.070 0.019 0.000 3.058 191 H HA 0.414 4.970 4.556 -0.000 0.000 0.266 191 H C 0.087 175.443 175.328 0.047 0.000 1.135 191 H CA 0.053 56.090 56.048 -0.018 0.000 1.174 191 H CB 1.251 30.931 29.762 -0.138 0.000 1.581 191 H HN 0.418 nan 8.280 nan 0.000 0.553 192 E N 0.787 121.100 120.200 0.188 0.000 2.356 192 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 192 E C -0.838 175.853 176.600 0.151 0.000 0.904 192 E CA -0.604 55.920 56.400 0.206 0.000 0.757 192 E CB 2.440 32.346 29.700 0.343 0.000 1.232 192 E HN -0.119 nan 8.360 nan 0.000 0.442 193 T N 2.251 116.834 114.554 0.049 0.000 2.806 193 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 193 T C -0.580 173.921 174.700 -0.332 0.000 0.966 193 T CA -0.442 61.590 62.100 -0.113 0.000 1.060 193 T CB -0.069 68.709 68.868 -0.150 0.000 0.927 193 T HN 0.330 nan 8.240 nan 0.000 0.485 194 F N 1.902 121.516 119.950 -0.559 0.000 2.492 194 F HA 0.720 5.247 4.527 -0.000 0.000 0.327 194 F C -2.862 172.542 175.800 -0.661 0.000 1.079 194 F CA -3.534 53.819 58.000 -1.078 0.000 0.967 194 F CB 0.109 38.590 39.000 -0.865 0.000 1.169 194 F HN 0.222 nan 8.300 nan 0.000 0.472 195 P HA 0.123 nan 4.420 nan 0.000 0.264 195 P C 0.395 177.528 177.300 -0.278 0.000 1.236 195 P CA 0.126 62.983 63.100 -0.405 0.000 0.811 195 P CB 0.413 31.962 31.700 -0.251 0.000 0.840 196 I N 3.072 123.413 120.570 -0.382 0.000 2.353 196 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 196 I C 2.258 178.345 176.117 -0.050 0.000 1.119 196 I CA 1.191 62.336 61.300 -0.258 0.000 1.417 196 I CB -0.917 36.889 38.000 -0.323 0.000 1.078 196 I HN 0.354 nan 8.210 nan 0.000 0.421 197 E N 2.049 122.213 120.200 -0.061 0.000 2.265 197 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 197 E C 1.843 178.469 176.600 0.044 0.000 0.996 197 E CA 1.070 57.465 56.400 -0.008 0.000 0.832 197 E CB -0.452 29.236 29.700 -0.020 0.000 0.756 197 E HN 0.505 nan 8.360 nan 0.000 0.491 198 R N 0.875 121.406 120.500 0.052 0.000 2.189 198 R HA 0.069 4.409 4.340 -0.000 0.000 0.218 198 R C 0.962 177.350 176.300 0.147 0.000 1.074 198 R CA 0.288 56.445 56.100 0.095 0.000 0.991 198 R CB -0.182 30.174 30.300 0.093 0.000 0.883 198 R HN 0.342 nan 8.270 nan 0.000 0.457 199 E N 1.395 121.678 120.200 0.137 0.000 2.316 199 E HA 0.237 4.587 4.350 -0.000 0.000 0.275 199 E C -0.763 175.831 176.600 -0.010 0.000 1.029 199 E CA -0.341 56.111 56.400 0.086 0.000 0.871 199 E CB 0.940 30.757 29.700 0.195 0.000 1.022 199 E HN 0.133 nan 8.360 nan 0.000 0.418 200 A N 5.356 128.033 122.820 -0.237 0.000 2.520 200 A HA 0.076 4.396 4.320 -0.000 0.000 0.235 200 A C 0.254 177.798 177.584 -0.067 0.000 1.065 200 A CA -0.089 51.741 52.037 -0.346 0.000 0.764 200 A CB 0.367 18.909 19.000 -0.763 0.000 1.002 200 A HN 0.648 nan 8.150 nan 0.000 0.502 201 R N 0.691 121.164 120.500 -0.045 0.000 2.641 201 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 201 R C 0.524 176.756 176.300 -0.113 0.000 1.074 201 R CA 0.556 56.570 56.100 -0.145 0.000 1.133 201 R CB 0.583 30.744 30.300 -0.232 0.000 1.029 201 R HN 0.813 nan 8.270 nan 0.000 0.488 202 G N 1.258 109.787 108.800 -0.451 0.000 2.388 202 G HA2 0.535 4.495 3.960 -0.000 0.000 0.330 202 G HA3 0.535 4.495 3.960 -0.000 0.000 0.330 202 G C -1.414 173.083 174.900 -0.671 0.000 1.142 202 G CA -0.389 44.486 45.100 -0.375 0.000 0.908 202 G HN 0.395 nan 8.290 nan 0.000 0.473 203 Y N 1.242 121.516 120.300 -0.044 0.000 2.350 203 Y HA 0.456 5.005 4.550 -0.000 0.000 0.338 203 Y C 0.288 176.125 175.900 -0.104 0.000 0.961 203 Y CA -1.070 56.960 58.100 -0.117 0.000 1.100 203 Y CB 2.318 40.712 38.460 -0.110 0.000 1.179 203 Y HN 0.162 nan 8.280 nan 0.000 0.454 204 M N 3.566 123.143 119.600 -0.038 0.000 2.157 204 M HA 0.267 4.747 4.480 -0.000 0.000 0.354 204 M C -1.004 175.368 176.300 0.120 0.000 1.170 204 M CA -0.512 54.822 55.300 0.056 0.000 1.060 204 M CB 0.632 33.197 32.600 -0.059 0.000 1.615 204 M HN 0.719 nan 8.290 nan 0.000 0.460 205 H N 0.925 120.034 119.070 0.064 0.000 2.489 205 H HA 0.583 5.139 4.556 -0.000 0.000 0.322 205 H C 0.196 175.619 175.328 0.158 0.000 1.091 205 H CA -0.103 55.895 56.048 -0.083 0.000 1.291 205 H CB 1.176 30.521 29.762 -0.695 0.000 1.436 205 H HN 0.845 nan 8.280 nan 0.000 0.480 224 V N 2.105 121.755 119.914 -0.438 0.000 2.293 224 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 224 V C 0.634 176.591 176.094 -0.228 0.000 1.021 224 V CA 0.097 62.255 62.300 -0.235 0.000 0.815 224 V CB 0.763 32.505 31.823 -0.134 0.000 1.025 224 V HN 0.962 nan 8.190 nan 0.000 0.448 225 D N 4.176 124.458 120.400 -0.196 0.000 2.947 225 D HA -0.175 4.465 4.640 -0.000 0.000 0.224 225 D C 1.193 177.373 176.300 -0.200 0.000 1.132 225 D CA 1.659 55.561 54.000 -0.164 0.000 0.801 225 D CB -1.046 39.672 40.800 -0.137 0.000 1.097 225 D HN 1.334 nan 8.370 nan 0.000 0.431 226 G N -1.715 106.923 108.800 -0.270 0.000 2.157 226 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.248 226 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.248 226 G C 0.367 175.004 174.900 -0.438 0.000 0.979 226 G CA 0.934 45.861 45.100 -0.288 0.000 0.650 226 G HN 1.425 nan 8.290 nan 0.000 0.529 227 V N -4.090 115.514 119.914 -0.516 0.000 2.962 227 V HA 0.920 5.040 4.120 -0.000 0.000 0.313 227 V C -0.314 175.518 176.094 -0.436 0.000 1.099 227 V CA -1.930 60.087 62.300 -0.472 0.000 0.971 227 V CB 1.870 33.457 31.823 -0.392 0.000 1.028 227 V HN 0.396 nan 8.190 nan 0.000 0.430 228 W N 0.706 121.964 121.300 -0.070 0.000 2.606 228 W HA 0.423 5.083 4.660 -0.000 0.000 0.332 228 W C -0.456 175.938 176.519 -0.208 0.000 1.052 228 W CA -0.353 56.968 57.345 -0.039 0.000 1.223 228 W CB 1.865 31.380 29.460 0.091 0.000 1.383 228 W HN 0.738 nan 8.180 nan 0.000 0.524 229 D N 1.550 121.952 120.400 0.004 0.000 2.374 229 D HA 0.033 4.672 4.640 -0.000 0.000 0.240 229 D C 0.910 176.924 176.300 -0.477 0.000 1.229 229 D CA 0.315 54.108 54.000 -0.344 0.000 0.895 229 D CB 0.790 41.460 40.800 -0.217 0.000 1.046 229 D HN 0.293 nan 8.370 nan 0.000 0.498 230 S N 1.306 116.492 115.700 -0.856 0.000 2.572 230 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 230 S C 1.527 175.703 174.600 -0.707 0.000 0.963 230 S CA -0.380 56.934 58.200 -1.478 0.000 0.939 230 S CB 0.256 62.332 63.200 -1.873 0.000 0.804 230 S HN 0.344 nan 8.310 nan 0.000 0.480 231 T N 2.687 116.943 114.554 -0.495 0.000 2.760 231 T HA -0.133 4.216 4.350 -0.000 0.000 0.269 231 T C 1.124 175.742 174.700 -0.136 0.000 1.047 231 T CA 1.820 63.719 62.100 -0.336 0.000 1.139 231 T CB -0.228 68.481 68.868 -0.266 0.000 0.855 231 T HN 0.631 nan 8.240 nan 0.000 0.471 232 E N -1.442 118.732 120.200 -0.043 0.000 2.660 232 E HA 0.083 4.433 4.350 -0.000 0.000 0.216 232 E C 0.845 177.587 176.600 0.236 0.000 0.986 232 E CA -0.458 55.996 56.400 0.091 0.000 1.037 232 E CB 0.280 30.018 29.700 0.064 0.000 1.041 232 E HN 0.396 nan 8.360 nan 0.000 0.480 233 W N 0.798 122.108 121.300 0.016 0.000 2.311 233 W HA -0.133 4.527 4.660 -0.000 0.000 0.326 233 W C 0.990 177.565 176.519 0.094 0.000 1.239 233 W CA 0.676 58.044 57.345 0.039 0.000 1.258 233 W CB -0.885 28.593 29.460 0.031 0.000 1.165 233 W HN 0.020 nan 8.180 nan 0.000 0.466 234 F N 3.414 123.514 119.950 0.250 0.000 2.396 234 F HA 0.322 4.849 4.527 -0.000 0.000 0.343 234 F C -1.668 174.209 175.800 0.128 0.000 1.104 234 F CA -3.030 55.066 58.000 0.160 0.000 1.161 234 F CB 0.546 39.628 39.000 0.137 0.000 1.146 234 F HN -0.325 nan 8.300 nan 0.000 0.522 235 P HA 0.133 nan 4.420 nan 0.000 0.281 235 P C 0.602 177.830 177.300 -0.120 0.000 1.252 235 P CA -0.089 62.901 63.100 -0.184 0.000 0.778 235 P CB 1.342 32.942 31.700 -0.167 0.000 0.895 236 L N 2.303 123.581 121.223 0.092 0.000 2.191 236 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 236 L C 2.397 179.344 176.870 0.128 0.000 1.103 236 L CA 1.924 56.870 54.840 0.175 0.000 0.769 236 L CB -0.709 41.461 42.059 0.185 0.000 0.908 236 L HN 0.452 nan 8.230 nan 0.000 0.438 237 S N -0.607 115.133 115.700 0.066 0.000 2.481 237 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 237 S C 2.014 176.617 174.600 0.005 0.000 0.996 237 S CA 0.644 58.878 58.200 0.057 0.000 0.942 237 S CB -0.535 62.702 63.200 0.061 0.000 0.768 237 S HN 0.423 nan 8.310 nan 0.000 0.520 238 G N 1.202 109.927 108.800 -0.125 0.000 2.448 238 G HA2 0.122 4.082 3.960 -0.000 0.000 0.219 238 G HA3 0.122 4.082 3.960 -0.000 0.000 0.219 238 G C 1.480 176.330 174.900 -0.084 0.000 1.127 238 G CA 0.651 45.442 45.100 -0.515 0.000 0.766 238 G HN 0.753 nan 8.290 nan 0.000 0.552 239 A N -0.507 122.459 122.820 0.244 0.000 1.956 239 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 239 A C 1.423 179.141 177.584 0.224 0.000 1.188 239 A CA 1.235 53.486 52.037 0.357 0.000 0.675 239 A CB -0.208 19.006 19.000 0.356 0.000 0.845 239 A HN 0.445 nan 8.150 nan 0.000 0.455 240 N N -1.471 117.328 118.700 0.163 0.000 1.191 240 N HA -0.321 4.419 4.740 -0.000 0.000 0.120 240 N C 1.135 176.768 175.510 0.204 0.000 0.826 240 N CA 1.641 54.812 53.050 0.202 0.000 0.876 240 N CB -1.456 37.097 38.487 0.110 0.000 1.050 240 N HN 0.711 nan 8.380 nan 0.000 0.603 241 A N 0.036 122.889 122.820 0.055 0.000 2.209 241 A HA 0.375 4.695 4.320 -0.000 0.000 0.212 241 A C 2.198 179.793 177.584 0.018 0.000 1.158 241 A CA 2.125 54.049 52.037 -0.187 0.000 0.742 241 A CB -0.662 18.030 19.000 -0.514 0.000 0.790 241 A HN 0.860 nan 8.150 nan 0.000 0.472 242 A N -1.324 121.571 122.820 0.125 0.000 2.119 242 A HA 0.419 4.739 4.320 -0.000 0.000 0.216 242 A C 1.424 179.036 177.584 0.047 0.000 1.152 242 A CA 1.244 53.346 52.037 0.107 0.000 0.708 242 A CB -0.204 18.948 19.000 0.253 0.000 0.805 242 A HN 1.306 nan 8.150 nan 0.000 0.460 243 G N 0.259 109.115 108.800 0.094 0.000 4.990 243 G HA2 0.189 4.149 3.960 -0.000 0.000 0.221 243 G HA3 0.189 4.149 3.960 -0.000 0.000 0.221 243 G C -0.148 174.822 174.900 0.116 0.000 0.986 243 G CA 0.480 45.626 45.100 0.075 0.000 1.002 243 G HN 0.348 nan 8.290 nan 0.000 0.531 244 D N -0.118 120.368 120.400 0.144 0.000 2.325 244 D HA 0.175 4.815 4.640 -0.000 0.000 0.225 244 D C 0.924 177.291 176.300 0.112 0.000 1.096 244 D CA -0.286 53.811 54.000 0.162 0.000 0.844 244 D CB 0.095 41.023 40.800 0.214 0.000 0.925 244 D HN 0.339 nan 8.370 nan 0.000 0.513 245 M N 0.376 120.008 119.600 0.054 0.000 2.314 245 M HA 0.378 4.858 4.480 -0.000 0.000 0.342 245 M C -0.809 175.442 176.300 -0.082 0.000 1.171 245 M CA -0.763 54.523 55.300 -0.024 0.000 1.098 245 M CB 2.514 35.041 32.600 -0.121 0.000 1.559 245 M HN -0.270 nan 8.290 nan 0.000 0.459 246 V N 1.432 121.268 119.914 -0.130 0.000 2.540 246 V HA 0.704 4.824 4.120 -0.000 0.000 0.302 246 V C -0.431 175.604 176.094 -0.099 0.000 1.035 246 V CA -0.294 61.905 62.300 -0.168 0.000 0.873 246 V CB 1.887 33.408 31.823 -0.504 0.000 0.992 246 V HN 0.977 nan 8.190 nan 0.000 0.428 247 S N 2.094 117.770 115.700 -0.040 0.000 2.703 247 S HA 0.750 5.220 4.470 -0.000 0.000 0.273 247 S C -0.613 174.031 174.600 0.074 0.000 1.178 247 S CA 0.070 58.234 58.200 -0.060 0.000 0.838 247 S CB 2.210 65.317 63.200 -0.155 0.000 1.178 247 S HN 1.044 nan 8.310 nan 0.000 0.494 248 T N 0.090 114.677 114.554 0.054 0.000 2.940 248 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 248 T C -2.377 172.375 174.700 0.085 0.000 1.033 248 T CA -1.813 60.365 62.100 0.129 0.000 1.033 248 T CB 1.170 70.099 68.868 0.101 0.000 1.079 248 T HN 0.261 nan 8.240 nan 0.000 0.496 249 P HA -0.175 nan 4.420 nan 0.000 0.216 249 P C 1.706 179.038 177.300 0.054 0.000 1.154 249 P CA 1.058 64.181 63.100 0.038 0.000 0.865 249 P CB 0.040 31.751 31.700 0.018 0.000 0.789 250 R N 0.153 120.684 120.500 0.053 0.000 2.097 250 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 250 R C 1.618 177.950 176.300 0.053 0.000 1.135 250 R CA 2.441 58.566 56.100 0.043 0.000 0.934 250 R CB -0.968 29.349 30.300 0.029 0.000 0.846 250 R HN 0.084 nan 8.270 nan 0.000 0.431 251 D N 0.114 120.538 120.400 0.041 0.000 2.178 251 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 251 D C 1.843 178.225 176.300 0.138 0.000 0.980 251 D CA 0.895 54.920 54.000 0.043 0.000 0.842 251 D CB -0.000 40.765 40.800 -0.057 0.000 0.948 251 D HN 0.224 nan 8.370 nan 0.000 0.472 252 I N 0.278 120.940 120.570 0.153 0.000 2.179 252 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 252 I C 2.313 178.594 176.117 0.274 0.000 1.088 252 I CA 0.755 62.222 61.300 0.277 0.000 1.357 252 I CB -1.003 37.122 38.000 0.208 0.000 1.051 252 I HN -0.036 nan 8.210 nan 0.000 0.409 253 V N 1.075 121.082 119.914 0.156 0.000 2.594 253 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 253 V C 2.473 178.635 176.094 0.113 0.000 1.069 253 V CA 1.403 63.766 62.300 0.106 0.000 1.082 253 V CB -0.746 31.110 31.823 0.055 0.000 0.680 253 V HN 0.415 nan 8.190 nan 0.000 0.469 254 K N -0.531 119.955 120.400 0.143 0.000 2.002 254 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 254 K C 2.094 178.815 176.600 0.202 0.000 1.048 254 K CA 1.958 58.332 56.287 0.146 0.000 0.930 254 K CB -0.386 32.200 32.500 0.144 0.000 0.714 254 K HN 0.446 nan 8.250 nan 0.000 0.438 255 F N 2.192 122.225 119.950 0.138 0.000 2.069 255 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 255 F C 1.806 177.660 175.800 0.089 0.000 1.113 255 F CA 1.460 59.541 58.000 0.134 0.000 1.214 255 F CB -0.471 38.643 39.000 0.190 0.000 0.978 255 F HN -0.102 nan 8.300 nan 0.000 0.474 256 L N 0.230 121.416 121.223 -0.061 0.000 2.042 256 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 256 L C 2.387 179.274 176.870 0.027 0.000 1.076 256 L CA 1.489 56.284 54.840 -0.074 0.000 0.749 256 L CB -1.090 40.988 42.059 0.032 0.000 0.893 256 L HN 0.206 nan 8.230 nan 0.000 0.432 257 N N 0.436 119.144 118.700 0.014 0.000 2.036 257 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 257 N C 1.871 177.392 175.510 0.019 0.000 1.037 257 N CA 1.861 54.926 53.050 0.025 0.000 0.855 257 N CB -0.432 38.069 38.487 0.024 0.000 1.033 257 N HN 0.350 nan 8.380 nan 0.000 0.423 258 A N 0.614 123.426 122.820 -0.013 0.000 1.930 258 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 258 A C 2.285 179.809 177.584 -0.099 0.000 1.175 258 A CA 0.923 52.945 52.037 -0.025 0.000 0.627 258 A CB -0.645 18.367 19.000 0.021 0.000 0.815 258 A HN 0.264 nan 8.150 nan 0.000 0.443 259 L N -1.601 119.471 121.223 -0.252 0.000 2.005 259 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 259 L C 2.159 178.836 176.870 -0.321 0.000 1.072 259 L CA 1.997 56.598 54.840 -0.399 0.000 0.744 259 L CB -0.538 41.031 42.059 -0.817 0.000 0.895 259 L HN 0.354 nan 8.230 nan 0.000 0.433 260 F N -0.434 119.398 119.950 -0.197 0.000 2.367 260 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 260 F C 1.784 177.538 175.800 -0.076 0.000 1.094 260 F CA 0.779 58.708 58.000 -0.119 0.000 1.409 260 F CB -0.289 38.645 39.000 -0.109 0.000 1.064 260 F HN 0.122 nan 8.300 nan 0.000 0.528 261 D N -0.172 120.280 120.400 0.088 0.000 2.324 261 D HA 0.116 4.756 4.640 -0.000 0.000 0.235 261 D C 1.900 178.205 176.300 0.010 0.000 1.095 261 D CA 0.976 55.002 54.000 0.043 0.000 0.871 261 D CB -0.058 40.762 40.800 0.033 0.000 0.906 261 D HN 0.365 nan 8.370 nan 0.000 0.522 262 G N 1.489 110.277 108.800 -0.019 0.000 2.159 262 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.256 262 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.256 262 G C 1.076 175.961 174.900 -0.025 0.000 0.977 262 G CA -0.126 44.956 45.100 -0.029 0.000 0.652 262 G HN 0.367 nan 8.290 nan 0.000 0.531 263 R N -0.408 120.079 120.500 -0.023 0.000 2.334 263 R HA 0.458 4.798 4.340 -0.000 0.000 0.220 263 R C 1.877 178.174 176.300 -0.004 0.000 0.917 263 R CA 0.695 56.790 56.100 -0.007 0.000 1.073 263 R CB 0.020 30.323 30.300 0.006 0.000 1.056 263 R HN 0.588 nan 8.270 nan 0.000 0.506 264 I N -1.134 119.423 120.570 -0.023 0.000 3.623 264 I HA 0.101 4.271 4.170 -0.000 0.000 0.253 264 I C -0.109 176.007 176.117 -0.003 0.000 1.144 264 I CA -0.199 61.101 61.300 -0.001 0.000 1.461 264 I CB 0.144 38.151 38.000 0.013 0.000 1.575 264 I HN -0.076 nan 8.210 nan 0.000 0.445 265 L N 2.408 123.610 121.223 -0.035 0.000 2.325 265 L HA 0.280 4.620 4.340 -0.000 0.000 0.279 265 L C -0.388 176.462 176.870 -0.034 0.000 1.054 265 L CA -0.390 54.432 54.840 -0.031 0.000 0.804 265 L CB 0.609 42.625 42.059 -0.072 0.000 1.200 265 L HN 0.235 nan 8.230 nan 0.000 0.436 266 D N 1.250 121.641 120.400 -0.014 0.000 2.360 266 D HA 0.041 4.681 4.640 -0.000 0.000 0.242 266 D C 0.712 177.002 176.300 -0.015 0.000 1.184 266 D CA -0.249 53.745 54.000 -0.011 0.000 0.930 266 D CB 0.540 41.340 40.800 0.001 0.000 1.161 266 D HN 0.532 nan 8.370 nan 0.000 0.447 267 Q N -0.296 119.499 119.800 -0.009 0.000 2.096 267 Q HA -0.282 4.058 4.340 -0.000 0.000 0.208 267 Q C 1.767 177.788 176.000 0.035 0.000 0.993 267 Q CA 2.273 58.078 55.803 0.004 0.000 0.862 267 Q CB -0.246 28.486 28.738 -0.009 0.000 0.915 267 Q HN 0.510 nan 8.270 nan 0.000 0.416 268 K N 0.565 120.975 120.400 0.016 0.000 2.002 268 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 268 K C 1.956 178.614 176.600 0.096 0.000 1.048 268 K CA 1.359 57.674 56.287 0.046 0.000 0.930 268 K CB 0.038 32.541 32.500 0.003 0.000 0.714 268 K HN -0.087 nan 8.250 nan 0.000 0.438 269 R N 0.086 120.585 120.500 -0.002 0.000 2.092 269 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 269 R C 2.114 178.265 176.300 -0.248 0.000 1.119 269 R CA 0.984 56.999 56.100 -0.141 0.000 0.970 269 R CB -0.830 29.408 30.300 -0.103 0.000 0.864 269 R HN 0.271 nan 8.270 nan 0.000 0.440 270 L N -0.599 120.546 121.223 -0.131 0.000 2.046 270 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 270 L C 1.883 178.701 176.870 -0.087 0.000 1.077 270 L CA 1.722 56.466 54.840 -0.160 0.000 0.747 270 L CB -0.672 41.302 42.059 -0.142 0.000 0.896 270 L HN 0.334 nan 8.230 nan 0.000 0.432 271 W N 0.623 121.839 121.300 -0.139 0.000 2.355 271 W HA -0.185 4.475 4.660 -0.000 0.000 0.309 271 W C 2.333 178.815 176.519 -0.061 0.000 1.206 271 W CA 1.780 59.077 57.345 -0.079 0.000 1.284 271 W CB -0.040 29.389 29.460 -0.053 0.000 1.145 271 W HN 0.126 nan 8.180 nan 0.000 0.502 272 E N 0.113 120.335 120.200 0.036 0.000 2.097 272 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 272 E C 2.081 178.590 176.600 -0.152 0.000 1.000 272 E CA 2.123 58.410 56.400 -0.187 0.000 0.804 272 E CB -0.925 28.682 29.700 -0.156 0.000 0.740 272 E HN 0.508 nan 8.360 nan 0.000 0.454 273 M N 0.533 119.996 119.600 -0.227 0.000 2.123 273 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 273 M C 2.154 178.407 176.300 -0.078 0.000 1.069 273 M CA 1.766 57.015 55.300 -0.085 0.000 1.133 273 M CB 0.101 32.599 32.600 -0.171 0.000 1.356 273 M HN -0.054 nan 8.290 nan 0.000 0.415 274 K N -2.480 117.817 120.400 -0.171 0.000 2.370 274 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 274 K C 0.439 176.937 176.600 -0.171 0.000 1.070 274 K CA 0.721 56.932 56.287 -0.126 0.000 0.998 274 K CB 0.393 32.825 32.500 -0.113 0.000 0.911 274 K HN 0.190 nan 8.250 nan 0.000 0.533 275 D N 0.467 120.635 120.400 -0.387 0.000 2.457 275 D HA -0.022 4.618 4.640 -0.000 0.000 0.254 275 D C -0.209 175.676 176.300 -0.692 0.000 1.097 275 D CA 0.104 53.812 54.000 -0.487 0.000 0.870 275 D CB 0.137 40.649 40.800 -0.480 0.000 1.253 275 D HN 0.069 nan 8.370 nan 0.000 0.500 276 N N 1.988 120.071 118.700 -1.028 0.000 2.819 276 N HA 0.073 4.813 4.740 -0.000 0.000 0.284 276 N C -0.303 175.053 175.510 -0.257 0.000 1.196 276 N CA 0.033 52.615 53.050 -0.781 0.000 1.114 276 N CB -0.701 37.280 38.487 -0.843 0.000 1.437 276 N HN 0.277 nan 8.380 nan 0.000 0.518 277 I N -1.632 118.828 120.570 -0.184 0.000 2.750 277 I HA 0.657 4.827 4.170 -0.000 0.000 0.308 277 I C -0.345 175.747 176.117 -0.042 0.000 1.016 277 I CA -0.909 60.328 61.300 -0.104 0.000 1.098 277 I CB 1.915 39.863 38.000 -0.088 0.000 1.279 277 I HN -0.066 nan 8.210 nan 0.000 0.454 278 K N 3.079 123.464 120.400 -0.026 0.000 2.482 278 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 278 K C -2.767 173.838 176.600 0.009 0.000 0.969 278 K CA -1.707 54.584 56.287 0.006 0.000 0.842 278 K CB 2.259 34.779 32.500 0.034 0.000 1.359 278 K HN 0.363 nan 8.250 nan 0.000 0.441 279 P HA 0.039 nan 4.420 nan 0.000 0.267 279 P C -1.555 175.769 177.300 0.041 0.000 1.200 279 P CA 0.038 63.152 63.100 0.023 0.000 0.772 279 P CB 0.691 32.404 31.700 0.022 0.000 0.855 280 A N 2.704 125.556 122.820 0.053 0.000 2.486 280 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 280 A C -1.785 175.873 177.584 0.123 0.000 1.048 280 A CA -0.435 51.649 52.037 0.079 0.000 0.696 280 A CB 0.949 19.977 19.000 0.047 0.000 1.278 280 A HN 0.432 nan 8.150 nan 0.000 0.405 281 F N 1.694 121.632 119.950 -0.021 0.000 2.482 281 F HA 0.784 5.311 4.527 -0.000 0.000 0.331 281 F C -1.519 174.253 175.800 -0.048 0.000 1.115 281 F CA -1.469 56.499 58.000 -0.053 0.000 0.955 281 F CB 1.475 40.425 39.000 -0.085 0.000 1.136 281 F HN 0.512 nan 8.300 nan 0.000 0.452 282 F N 8.393 127.715 119.950 -1.047 0.000 2.536 282 F HA 0.575 5.102 4.527 -0.000 0.000 0.322 282 F C -2.480 172.475 175.800 -1.409 0.000 1.144 282 F CA -2.577 54.754 58.000 -1.115 0.000 0.924 282 F CB 1.698 40.256 39.000 -0.736 0.000 1.181 282 F HN 0.304 nan 8.300 nan 0.000 0.438 283 P HA 0.171 nan 4.420 nan 0.000 0.264 283 P C 0.304 177.188 177.300 -0.694 0.000 1.193 283 P CA 0.850 63.156 63.100 -1.325 0.000 0.763 283 P CB 0.737 31.475 31.700 -1.602 0.000 0.810 284 G N 1.758 110.397 108.800 -0.268 0.000 2.272 284 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.280 284 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.280 284 G C 0.091 174.981 174.900 -0.017 0.000 1.067 284 G CA 0.351 45.435 45.100 -0.027 0.000 0.902 284 G HN 0.944 nan 8.290 nan 0.000 0.500 285 S N -1.956 113.688 115.700 -0.094 0.000 2.720 285 S HA 0.689 5.158 4.470 -0.000 0.000 0.287 285 S C 0.390 174.892 174.600 -0.163 0.000 1.168 285 S CA -0.404 57.733 58.200 -0.105 0.000 0.832 285 S CB 1.508 64.651 63.200 -0.095 0.000 1.166 285 S HN 0.019 nan 8.310 nan 0.000 0.493 286 N N 0.810 119.373 118.700 -0.228 0.000 2.268 286 N HA 0.236 4.976 4.740 -0.000 0.000 0.204 286 N C -0.497 174.874 175.510 -0.232 0.000 1.124 286 N CA 0.090 52.955 53.050 -0.308 0.000 0.838 286 N CB 0.181 38.278 38.487 -0.650 0.000 0.994 286 N HN 0.631 nan 8.380 nan 0.000 0.489 287 T N 0.264 114.709 114.554 -0.180 0.000 2.902 287 T HA 0.114 4.464 4.350 -0.000 0.000 0.301 287 T C 1.662 176.317 174.700 -0.075 0.000 1.012 287 T CA 0.020 62.039 62.100 -0.136 0.000 1.151 287 T CB 1.150 69.932 68.868 -0.144 0.000 0.946 287 T HN 0.118 nan 8.240 nan 0.000 0.542 288 V N 0.005 119.887 119.914 -0.054 0.000 3.539 288 V HA 0.799 4.919 4.120 -0.000 0.000 0.262 288 V C 0.360 176.453 176.094 -0.002 0.000 1.381 288 V CA 0.359 62.649 62.300 -0.016 0.000 1.060 288 V CB -0.397 31.410 31.823 -0.026 0.000 0.842 288 V HN 0.991 nan 8.190 nan 0.000 0.445 289 A N 1.490 124.300 122.820 -0.016 0.000 2.601 289 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 289 A C -1.421 176.150 177.584 -0.022 0.000 1.075 289 A CA -0.131 51.900 52.037 -0.010 0.000 0.671 289 A CB 1.311 20.302 19.000 -0.015 0.000 1.277 289 A HN 0.675 nan 8.150 nan 0.000 0.417 290 N N 0.121 118.811 118.700 -0.017 0.000 2.329 290 N HA 0.608 5.348 4.740 -0.000 0.000 0.282 290 N C 0.097 175.564 175.510 -0.072 0.000 1.198 290 N CA 0.004 53.042 53.050 -0.020 0.000 0.790 290 N CB 1.735 40.254 38.487 0.054 0.000 1.579 290 N HN 0.898 nan 8.380 nan 0.000 0.475 291 G N -0.019 108.732 108.800 -0.082 0.000 3.387 291 G HA2 0.193 4.153 3.960 -0.000 0.000 0.195 291 G HA3 0.193 4.153 3.960 -0.000 0.000 0.195 291 G C -0.703 174.001 174.900 -0.328 0.000 1.853 291 G CA 0.067 45.072 45.100 -0.157 0.000 0.879 291 G HN 0.678 nan 8.290 nan 0.000 0.651 292 H N -1.067 118.035 119.070 0.052 0.000 2.439 292 H HA 0.498 5.054 4.556 -0.000 0.000 0.230 292 H C 0.660 176.132 175.328 0.240 0.000 1.420 292 H CA 0.155 56.282 56.048 0.131 0.000 1.305 292 H CB 0.765 30.637 29.762 0.183 0.000 1.667 292 H HN 0.826 nan 8.280 nan 0.000 0.515 293 G N 0.341 109.316 108.800 0.292 0.000 2.425 293 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.177 293 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.177 293 G C -0.446 174.636 174.900 0.303 0.000 0.999 293 G CA -0.528 44.782 45.100 0.351 0.000 0.723 293 G HN 0.297 nan 8.290 nan 0.000 0.491 294 L N 1.071 122.407 121.223 0.188 0.000 2.388 294 L HA 0.741 5.081 4.340 -0.000 0.000 0.264 294 L C -0.016 176.846 176.870 -0.012 0.000 0.998 294 L CA -1.138 53.772 54.840 0.117 0.000 0.817 294 L CB 2.198 44.322 42.059 0.109 0.000 1.338 294 L HN -0.024 nan 8.230 nan 0.000 0.414 295 L N 2.605 123.740 121.223 -0.148 0.000 2.334 295 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 295 L C -0.642 176.182 176.870 -0.077 0.000 1.036 295 L CA -0.748 53.992 54.840 -0.167 0.000 0.807 295 L CB 1.815 43.672 42.059 -0.337 0.000 1.231 295 L HN 0.359 nan 8.230 nan 0.000 0.438 296 L N 3.355 124.544 121.223 -0.057 0.000 2.272 296 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 296 L C -0.689 176.150 176.870 -0.052 0.000 1.032 296 L CA 0.164 54.986 54.840 -0.031 0.000 0.810 296 L CB 0.937 42.985 42.059 -0.019 0.000 1.205 296 L HN 0.527 nan 8.230 nan 0.000 0.422 297 M N 5.638 125.221 119.600 -0.029 0.000 2.259 297 M HA 0.535 5.015 4.480 -0.000 0.000 0.304 297 M C -0.560 175.680 176.300 -0.099 0.000 1.019 297 M CA -0.635 54.614 55.300 -0.084 0.000 0.922 297 M CB 1.967 34.554 32.600 -0.022 0.000 1.600 297 M HN 0.435 nan 8.290 nan 0.000 0.433 298 R N 2.243 122.586 120.500 -0.262 0.000 2.404 298 R HA 0.446 4.786 4.340 -0.000 0.000 0.291 298 R C -1.501 174.492 176.300 -0.512 0.000 1.025 298 R CA -0.302 55.670 56.100 -0.214 0.000 0.991 298 R CB 1.034 31.244 30.300 -0.150 0.000 1.053 298 R HN 0.640 nan 8.270 nan 0.000 0.479 299 Y N 0.715 120.986 120.300 -0.048 0.000 2.609 299 Y HA 0.209 4.759 4.550 -0.000 0.000 0.350 299 Y C 1.124 176.999 175.900 -0.041 0.000 1.050 299 Y CA 0.056 58.127 58.100 -0.050 0.000 1.290 299 Y CB 1.411 39.833 38.460 -0.063 0.000 1.094 299 Y HN 1.049 nan 8.280 nan 0.000 0.583 300 G N 1.400 110.220 108.800 0.034 0.000 2.629 300 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.313 300 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.313 300 G C 1.425 176.336 174.900 0.019 0.000 1.217 300 G CA 0.976 46.088 45.100 0.021 0.000 0.994 300 G HN 0.781 nan 8.290 nan 0.000 0.549 301 S N -0.054 115.658 115.700 0.020 0.000 2.489 301 S HA 0.410 4.879 4.470 -0.000 0.000 0.228 301 S C 1.135 175.747 174.600 0.019 0.000 0.995 301 S CA 1.358 59.566 58.200 0.013 0.000 0.934 301 S CB 0.091 63.294 63.200 0.005 0.000 0.771 301 S HN 1.022 nan 8.310 nan 0.000 0.522 302 S N 1.898 117.622 115.700 0.039 0.000 2.690 302 S HA 0.583 5.053 4.470 -0.000 0.000 0.291 302 S C -0.328 174.329 174.600 0.094 0.000 1.138 302 S CA -0.964 57.262 58.200 0.043 0.000 1.013 302 S CB 1.235 64.446 63.200 0.019 0.000 1.053 302 S HN 0.651 nan 8.310 nan 0.000 0.539 303 E N 0.514 120.759 120.200 0.074 0.000 2.383 303 E HA 0.597 4.947 4.350 -0.000 0.000 0.275 303 E C -1.661 174.978 176.600 0.066 0.000 0.918 303 E CA -0.905 55.563 56.400 0.114 0.000 0.764 303 E CB 1.175 30.905 29.700 0.050 0.000 1.252 303 E HN 0.352 nan 8.360 nan 0.000 0.449 304 L N 1.290 122.578 121.223 0.109 0.000 2.334 304 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 304 L C -0.463 176.418 176.870 0.018 0.000 1.014 304 L CA -1.246 53.604 54.840 0.017 0.000 0.815 304 L CB 1.791 43.862 42.059 0.020 0.000 1.268 304 L HN 0.480 nan 8.230 nan 0.000 0.428 305 K N 1.529 121.920 120.400 -0.015 0.000 2.281 305 K HA 0.697 5.017 4.320 -0.000 0.000 0.272 305 K C -0.219 176.454 176.600 0.121 0.000 1.048 305 K CA -0.006 56.328 56.287 0.078 0.000 0.898 305 K CB 1.137 33.751 32.500 0.190 0.000 1.128 305 K HN 0.736 nan 8.250 nan 0.000 0.460 306 G N 1.995 110.853 108.800 0.097 0.000 2.725 306 G HA2 0.191 4.151 3.960 -0.000 0.000 0.098 306 G HA3 0.191 4.151 3.960 -0.000 0.000 0.098 306 G C -1.462 173.497 174.900 0.099 0.000 1.188 306 G CA -0.374 44.805 45.100 0.132 0.000 1.237 306 G HN 0.521 nan 8.290 nan 0.000 0.596 307 H N -0.955 118.131 119.070 0.026 0.000 3.037 307 H HA 0.520 5.076 4.556 -0.000 0.000 0.336 307 H C -1.250 174.028 175.328 -0.083 0.000 1.323 307 H CA -0.208 55.823 56.048 -0.028 0.000 1.159 307 H CB 1.892 31.655 29.762 0.002 0.000 1.882 307 H HN 0.702 nan 8.280 nan 0.000 0.535 308 L N -0.055 121.178 121.223 0.017 0.000 2.334 308 L HA 0.919 5.259 4.340 -0.000 0.000 0.270 308 L C 0.286 177.096 176.870 -0.100 0.000 1.018 308 L CA -0.678 54.093 54.840 -0.115 0.000 0.811 308 L CB 1.744 43.606 42.059 -0.329 0.000 1.271 308 L HN 0.621 nan 8.230 nan 0.000 0.443 309 G N 0.788 109.526 108.800 -0.103 0.000 2.707 309 G HA2 0.643 4.603 3.960 -0.000 0.000 0.299 309 G HA3 0.643 4.603 3.960 -0.000 0.000 0.299 309 G C -1.484 173.384 174.900 -0.053 0.000 1.442 309 G CA -0.500 44.554 45.100 -0.077 0.000 1.009 309 G HN 0.617 nan 8.290 nan 0.000 0.515 310 Q N 1.355 121.132 119.800 -0.039 0.000 2.310 310 Q HA 0.644 4.984 4.340 -0.000 0.000 0.270 310 Q C -1.145 174.845 176.000 -0.018 0.000 1.025 310 Q CA -0.538 55.273 55.803 0.012 0.000 0.772 310 Q CB 3.099 31.884 28.738 0.078 0.000 1.253 310 Q HN 0.571 nan 8.270 nan 0.000 0.450 311 I N 2.239 122.802 120.570 -0.012 0.000 2.722 311 I HA 0.414 4.583 4.170 -0.000 0.000 0.295 311 I C -2.615 173.467 176.117 -0.059 0.000 1.161 311 I CA -2.709 58.548 61.300 -0.072 0.000 1.032 311 I CB 2.749 40.732 38.000 -0.028 0.000 1.244 311 I HN 0.374 nan 8.210 nan 0.000 0.421 312 P HA 0.114 nan 4.420 nan 0.000 0.255 312 P C 0.498 177.673 177.300 -0.209 0.000 1.173 312 P CA 1.295 64.326 63.100 -0.116 0.000 0.780 312 P CB 0.138 31.810 31.700 -0.047 0.000 0.758 313 G N 2.273 110.998 108.800 -0.126 0.000 2.225 313 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 313 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 313 G C -0.027 174.966 174.900 0.155 0.000 0.988 313 G CA -0.256 44.797 45.100 -0.079 0.000 0.625 313 G HN 0.676 nan 8.290 nan 0.000 0.527 314 H N 0.518 119.622 119.070 0.057 0.000 2.539 314 H HA 0.553 5.109 4.556 -0.000 0.000 0.332 314 H C -0.822 174.540 175.328 0.057 0.000 1.031 314 H CA -0.330 55.793 56.048 0.124 0.000 1.206 314 H CB 1.657 31.535 29.762 0.193 0.000 1.446 314 H HN 0.113 nan 8.280 nan 0.000 0.496 315 T N 2.927 117.568 114.554 0.145 0.000 2.833 315 T HA 0.241 4.591 4.350 -0.000 0.000 0.297 315 T C -0.336 174.337 174.700 -0.045 0.000 1.015 315 T CA -0.890 61.238 62.100 0.046 0.000 0.963 315 T CB 0.740 69.642 68.868 0.057 0.000 0.955 315 T HN 0.621 nan 8.240 nan 0.000 0.449 316 S N 3.266 118.930 115.700 -0.060 0.000 2.532 316 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 316 S C -0.735 173.819 174.600 -0.077 0.000 1.083 316 S CA -1.001 57.136 58.200 -0.104 0.000 1.025 316 S CB 1.332 64.475 63.200 -0.095 0.000 1.056 316 S HN 0.468 nan 8.310 nan 0.000 0.494 317 I N 3.098 123.618 120.570 -0.083 0.000 2.468 317 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 317 I C -0.356 175.733 176.117 -0.047 0.000 1.038 317 I CA -0.650 60.617 61.300 -0.055 0.000 1.083 317 I CB 1.442 39.405 38.000 -0.061 0.000 1.223 317 I HN 0.978 nan 8.210 nan 0.000 0.443 318 M N 5.187 124.790 119.600 0.005 0.000 2.528 318 M HA 0.988 5.468 4.480 -0.000 0.000 0.321 318 M C -0.334 175.982 176.300 0.027 0.000 1.153 318 M CA -0.187 55.129 55.300 0.027 0.000 0.951 318 M CB 2.858 35.518 32.600 0.099 0.000 1.705 318 M HN 0.525 nan 8.290 nan 0.000 0.451 319 G N 1.534 110.323 108.800 -0.018 0.000 2.387 319 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 319 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 319 G C -2.447 172.333 174.900 -0.199 0.000 1.509 319 G CA -1.164 43.899 45.100 -0.061 0.000 0.806 319 G HN 0.939 nan 8.290 nan 0.000 0.546 320 R N 0.520 120.784 120.500 -0.393 0.000 2.393 320 R HA 0.516 4.856 4.340 -0.000 0.000 0.310 320 R C -0.919 175.135 176.300 -0.411 0.000 0.968 320 R CA -0.651 55.077 56.100 -0.619 0.000 0.867 320 R CB 1.380 30.750 30.300 -1.550 0.000 1.124 320 R HN 0.400 nan 8.270 nan 0.000 0.450 321 D N 3.434 123.661 120.400 -0.288 0.000 2.374 321 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 321 D C -0.033 176.157 176.300 -0.182 0.000 1.229 321 D CA 0.190 54.078 54.000 -0.187 0.000 0.895 321 D CB 0.875 41.590 40.800 -0.141 0.000 1.046 321 D HN 0.670 nan 8.370 nan 0.000 0.498 322 E N 2.383 122.494 120.200 -0.147 0.000 2.418 322 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 322 E C 1.075 177.647 176.600 -0.046 0.000 1.026 322 E CA 0.570 56.915 56.400 -0.091 0.000 0.862 322 E CB 0.470 30.162 29.700 -0.013 0.000 0.799 322 E HN 0.651 nan 8.360 nan 0.000 0.518 323 E N 0.307 120.480 120.200 -0.046 0.000 2.028 323 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 323 E C 2.256 178.835 176.600 -0.036 0.000 0.984 323 E CA 1.740 58.122 56.400 -0.030 0.000 0.800 323 E CB -0.067 29.618 29.700 -0.025 0.000 0.758 323 E HN 0.269 nan 8.360 nan 0.000 0.448 324 T N -3.075 111.446 114.554 -0.053 0.000 3.044 324 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 324 T C 1.630 176.296 174.700 -0.057 0.000 1.073 324 T CA 0.624 62.693 62.100 -0.051 0.000 1.125 324 T CB 0.594 69.427 68.868 -0.058 0.000 0.908 324 T HN 0.337 nan 8.240 nan 0.000 0.480 325 G N 1.432 110.183 108.800 -0.081 0.000 2.175 325 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.244 325 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.244 325 G C 0.268 175.101 174.900 -0.111 0.000 0.982 325 G CA -0.072 44.975 45.100 -0.089 0.000 0.641 325 G HN 1.170 nan 8.290 nan 0.000 0.527 326 A N -0.069 122.681 122.820 -0.117 0.000 2.440 326 A HA 0.858 5.178 4.320 -0.000 0.000 0.251 326 A C 0.640 178.127 177.584 -0.163 0.000 1.089 326 A CA 1.051 53.020 52.037 -0.114 0.000 0.779 326 A CB 0.783 19.722 19.000 -0.100 0.000 1.022 326 A HN 2.099 nan 8.150 nan 0.000 0.492 327 A N 1.942 124.683 122.820 -0.132 0.000 2.355 327 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 327 A C -0.666 176.866 177.584 -0.087 0.000 1.094 327 A CA -0.490 51.462 52.037 -0.143 0.000 0.764 327 A CB 0.828 19.754 19.000 -0.123 0.000 1.230 327 A HN 1.991 nan 8.150 nan 0.000 0.448 328 L N -0.207 120.962 121.223 -0.090 0.000 2.415 328 L HA 1.028 5.368 4.340 -0.000 0.000 0.256 328 L C -0.891 175.952 176.870 -0.045 0.000 1.010 328 L CA -0.885 53.916 54.840 -0.065 0.000 0.826 328 L CB 2.089 44.087 42.059 -0.102 0.000 1.405 328 L HN 0.641 nan 8.230 nan 0.000 0.410 329 M N 2.892 122.470 119.600 -0.036 0.000 2.149 329 M HA 0.607 5.087 4.480 -0.000 0.000 0.273 329 M C -2.335 173.914 176.300 -0.085 0.000 0.972 329 M CA -0.490 54.784 55.300 -0.043 0.000 0.984 329 M CB 1.586 34.186 32.600 0.000 0.000 1.699 329 M HN 0.798 nan 8.290 nan 0.000 0.462 330 L N 6.404 127.552 121.223 -0.125 0.000 2.296 330 L HA 0.808 5.148 4.340 -0.000 0.000 0.286 330 L C -1.601 175.132 176.870 -0.228 0.000 1.023 330 L CA -0.431 54.313 54.840 -0.161 0.000 0.812 330 L CB 0.843 42.807 42.059 -0.159 0.000 1.223 330 L HN 0.808 nan 8.230 nan 0.000 0.421 331 I N 4.962 125.318 120.570 -0.356 0.000 2.478 331 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 331 I C -0.849 174.989 176.117 -0.466 0.000 1.042 331 I CA -0.647 60.318 61.300 -0.557 0.000 1.067 331 I CB 1.933 39.237 38.000 -1.160 0.000 1.233 331 I HN 0.620 nan 8.210 nan 0.000 0.431 332 Q N 4.950 124.636 119.800 -0.189 0.000 2.266 332 Q HA 0.382 4.722 4.340 -0.000 0.000 0.261 332 Q C -0.446 175.662 176.000 0.181 0.000 0.985 332 Q CA -0.838 54.986 55.803 0.034 0.000 0.873 332 Q CB 2.002 30.809 28.738 0.116 0.000 1.306 332 Q HN 0.689 nan 8.270 nan 0.000 0.447 333 N N 1.175 120.089 118.700 0.357 0.000 2.346 333 N HA 0.060 4.800 4.740 -0.000 0.000 0.225 333 N C -1.034 174.762 175.510 0.476 0.000 1.144 333 N CA -0.317 53.047 53.050 0.523 0.000 0.837 333 N CB 0.643 39.455 38.487 0.542 0.000 1.069 333 N HN 0.327 nan 8.380 nan 0.000 0.487 334 S N -0.852 115.072 115.700 0.372 0.000 2.472 334 S HA 0.845 5.315 4.470 -0.000 0.000 0.303 334 S C 0.093 174.874 174.600 0.302 0.000 1.099 334 S CA -0.586 57.853 58.200 0.399 0.000 1.077 334 S CB 1.784 65.221 63.200 0.394 0.000 1.031 334 S HN 0.571 nan 8.310 nan 0.000 0.487 335 G N 0.552 109.530 108.800 0.298 0.000 2.727 335 G HA2 0.859 4.819 3.960 -0.000 0.000 0.289 335 G HA3 0.859 4.819 3.960 -0.000 0.000 0.289 335 G C -1.565 173.467 174.900 0.220 0.000 1.418 335 G CA -0.322 44.899 45.100 0.201 0.000 0.818 335 G HN 0.988 nan 8.290 nan 0.000 0.486 336 A N -1.883 121.028 122.820 0.152 0.000 2.581 336 A HA 0.796 5.116 4.320 -0.000 0.000 0.290 336 A C 0.769 178.375 177.584 0.036 0.000 1.119 336 A CA 0.475 52.599 52.037 0.144 0.000 0.670 336 A CB 0.855 19.988 19.000 0.221 0.000 1.280 336 A HN 1.846 nan 8.150 nan 0.000 0.425 337 G N -0.842 107.963 108.800 0.009 0.000 2.539 337 G HA2 0.225 4.185 3.960 -0.000 0.000 0.215 337 G HA3 0.225 4.185 3.960 -0.000 0.000 0.215 337 G C 0.172 174.933 174.900 -0.232 0.000 1.141 337 G CA 1.009 46.048 45.100 -0.103 0.000 0.806 337 G HN 0.702 nan 8.290 nan 0.000 0.533 338 D N -0.580 119.747 120.400 -0.122 0.000 2.308 338 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 338 D C 0.766 176.999 176.300 -0.112 0.000 1.127 338 D CA -0.899 53.023 54.000 -0.131 0.000 0.876 338 D CB 0.845 41.651 40.800 0.010 0.000 1.176 338 D HN -0.018 nan 8.370 nan 0.000 0.446 339 F N 1.407 121.365 119.950 0.012 0.000 2.234 339 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 339 F C 2.100 177.906 175.800 0.011 0.000 1.087 339 F CA 0.823 58.817 58.000 -0.009 0.000 1.340 339 F CB -0.079 38.880 39.000 -0.069 0.000 1.031 339 F HN 0.492 nan 8.300 nan 0.000 0.500 340 E N -0.385 119.930 120.200 0.191 0.000 2.465 340 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 340 E C 0.743 177.415 176.600 0.119 0.000 1.053 340 E CA -0.018 56.464 56.400 0.136 0.000 0.869 340 E CB 0.119 29.891 29.700 0.119 0.000 0.977 340 E HN 0.143 nan 8.360 nan 0.000 0.483 341 S N 0.051 115.825 115.700 0.124 0.000 2.585 341 S HA 0.037 4.507 4.470 -0.000 0.000 0.273 341 S C 0.824 175.506 174.600 0.136 0.000 1.339 341 S CA -0.613 57.681 58.200 0.156 0.000 1.028 341 S CB 0.590 63.905 63.200 0.192 0.000 0.906 341 S HN 0.237 nan 8.310 nan 0.000 0.528 342 F N 3.884 123.822 119.950 -0.020 0.000 2.171 342 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 342 F C 1.154 176.840 175.800 -0.190 0.000 1.090 342 F CA 1.494 59.394 58.000 -0.167 0.000 1.293 342 F CB -0.513 38.268 39.000 -0.366 0.000 1.013 342 F HN 0.774 nan 8.300 nan 0.000 0.486 343 Y N -0.769 119.464 120.300 -0.111 0.000 2.632 343 Y HA -0.003 4.547 4.550 -0.000 0.000 0.301 343 Y C 1.648 177.466 175.900 -0.137 0.000 1.172 343 Y CA 0.290 58.257 58.100 -0.222 0.000 1.328 343 Y CB -0.243 38.162 38.460 -0.092 0.000 1.016 343 Y HN 0.210 nan 8.280 nan 0.000 0.529 344 L N 0.234 121.464 121.223 0.012 0.000 2.541 344 L HA 0.088 4.428 4.340 -0.000 0.000 0.187 344 L C 2.136 178.996 176.870 -0.017 0.000 1.098 344 L CA 1.109 55.969 54.840 0.034 0.000 0.846 344 L CB -0.439 41.678 42.059 0.096 0.000 1.151 344 L HN 0.076 nan 8.230 nan 0.000 0.492 345 K N -1.278 119.109 120.400 -0.021 0.000 2.418 345 K HA 0.129 4.449 4.320 -0.000 0.000 0.195 345 K C 1.532 178.077 176.600 -0.090 0.000 1.035 345 K CA 1.003 57.277 56.287 -0.022 0.000 1.003 345 K CB -0.405 32.109 32.500 0.024 0.000 0.793 345 K HN 0.254 nan 8.250 nan 0.000 0.494 346 G N 1.162 109.814 108.800 -0.247 0.000 2.572 346 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 346 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 346 G C 1.323 176.094 174.900 -0.216 0.000 1.133 346 G CA 0.140 45.029 45.100 -0.353 0.000 0.791 346 G HN 0.178 nan 8.290 nan 0.000 0.538 347 V N 1.245 121.059 119.914 -0.167 0.000 2.546 347 V HA -0.206 3.914 4.120 -0.000 0.000 0.254 347 V C 2.308 178.326 176.094 -0.126 0.000 1.076 347 V CA 2.035 64.264 62.300 -0.119 0.000 1.087 347 V CB -0.322 31.460 31.823 -0.067 0.000 0.674 347 V HN 0.396 nan 8.190 nan 0.000 0.470 348 N N -0.303 118.369 118.700 -0.046 0.000 2.331 348 N HA -0.108 4.631 4.740 -0.000 0.000 0.180 348 N C 1.651 177.200 175.510 0.066 0.000 1.019 348 N CA 1.235 54.343 53.050 0.098 0.000 0.881 348 N CB -0.065 38.481 38.487 0.099 0.000 0.972 348 N HN 0.662 nan 8.380 nan 0.000 0.435 349 E N 0.921 121.095 120.200 -0.044 0.000 2.038 349 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 349 E C -0.758 175.764 176.600 -0.128 0.000 1.000 349 E CA 1.071 57.447 56.400 -0.041 0.000 0.803 349 E CB -0.896 28.821 29.700 0.028 0.000 0.750 349 E HN 0.377 nan 8.360 nan 0.000 0.448 350 P HA -0.106 nan 4.420 nan 0.000 0.217 350 P C 1.678 178.829 177.300 -0.248 0.000 1.150 350 P CA 1.063 63.977 63.100 -0.311 0.000 0.832 350 P CB -0.030 31.373 31.700 -0.495 0.000 0.787 351 V N 1.199 120.957 119.914 -0.262 0.000 2.407 351 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 351 V C 2.514 178.374 176.094 -0.390 0.000 1.055 351 V CA 2.318 64.397 62.300 -0.369 0.000 1.049 351 V CB -1.381 30.151 31.823 -0.484 0.000 0.662 351 V HN 0.130 nan 8.190 nan 0.000 0.455 352 D N 0.016 120.320 120.400 -0.160 0.000 2.097 352 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 352 D C 2.359 178.617 176.300 -0.070 0.000 0.984 352 D CA 1.256 55.253 54.000 -0.005 0.000 0.826 352 D CB -0.011 40.886 40.800 0.163 0.000 0.973 352 D HN 0.183 nan 8.370 nan 0.000 0.460 353 R N -0.014 120.435 120.500 -0.084 0.000 2.083 353 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 353 R C 2.485 178.714 176.300 -0.118 0.000 1.137 353 R CA 0.745 56.793 56.100 -0.087 0.000 0.951 353 R CB -0.851 29.396 30.300 -0.088 0.000 0.851 353 R HN 0.111 nan 8.270 nan 0.000 0.434 354 V N 0.686 120.501 119.914 -0.164 0.000 2.295 354 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 354 V C 2.211 178.209 176.094 -0.159 0.000 1.049 354 V CA 1.782 63.973 62.300 -0.182 0.000 1.024 354 V CB -0.443 31.246 31.823 -0.222 0.000 0.648 354 V HN 0.267 nan 8.190 nan 0.000 0.447 355 L N -0.465 120.652 121.223 -0.176 0.000 2.083 355 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 355 L C 2.554 179.369 176.870 -0.092 0.000 1.083 355 L CA 1.680 56.433 54.840 -0.145 0.000 0.752 355 L CB -0.657 41.298 42.059 -0.175 0.000 0.899 355 L HN 0.396 nan 8.230 nan 0.000 0.433 356 E N 0.159 120.313 120.200 -0.077 0.000 2.085 356 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 356 E C 2.307 178.873 176.600 -0.056 0.000 0.994 356 E CA 1.266 57.635 56.400 -0.052 0.000 0.801 356 E CB -0.177 29.498 29.700 -0.042 0.000 0.743 356 E HN 0.512 nan 8.360 nan 0.000 0.453 357 A N 0.838 123.615 122.820 -0.072 0.000 1.930 357 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 357 A C 2.136 179.684 177.584 -0.061 0.000 1.175 357 A CA 1.039 53.034 52.037 -0.069 0.000 0.627 357 A CB -0.497 18.448 19.000 -0.091 0.000 0.815 357 A HN 0.133 nan 8.150 nan 0.000 0.443 358 I N -0.629 119.899 120.570 -0.070 0.000 2.163 358 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 358 I C 2.502 178.592 176.117 -0.044 0.000 1.081 358 I CA 1.757 63.022 61.300 -0.057 0.000 1.353 358 I CB -0.275 37.684 38.000 -0.068 0.000 1.054 358 I HN 0.305 nan 8.210 nan 0.000 0.407 359 K N 1.170 121.542 120.400 -0.045 0.000 2.044 359 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 359 K C 1.860 178.443 176.600 -0.027 0.000 1.049 359 K CA 2.225 58.491 56.287 -0.034 0.000 0.927 359 K CB -0.184 32.297 32.500 -0.032 0.000 0.713 359 K HN 0.308 nan 8.250 nan 0.000 0.443 360 N N -0.261 118.421 118.700 -0.029 0.000 2.166 360 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 360 N C 1.723 177.221 175.510 -0.021 0.000 1.019 360 N CA 1.414 54.449 53.050 -0.024 0.000 0.856 360 N CB -0.052 38.419 38.487 -0.026 0.000 0.993 360 N HN 0.191 nan 8.380 nan 0.000 0.426 361 S N 1.016 116.702 115.700 -0.024 0.000 2.447 361 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 361 S C 1.277 175.868 174.600 -0.015 0.000 1.006 361 S CA 0.653 58.842 58.200 -0.019 0.000 0.957 361 S CB -0.053 63.135 63.200 -0.020 0.000 0.773 361 S HN 0.408 nan 8.310 nan 0.000 0.507 362 R N 1.374 121.864 120.500 -0.017 0.000 2.652 362 R HA 0.387 4.727 4.340 -0.000 0.000 0.372 362 R C 0.431 176.723 176.300 -0.013 0.000 1.104 362 R CA 0.016 56.108 56.100 -0.014 0.000 1.072 362 R CB -0.003 30.288 30.300 -0.016 0.000 1.367 362 R HN 0.341 nan 8.270 nan 0.000 0.577 363 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