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 3na6_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDNPISPTIP LDQDGVHHGF LKLPYSRDDS AWGSVXIPIT VIQNGAGKTA DATA SEQUENCE LLTGANHGDE YEGPVALQEL AATTRAEDVT GRLIIVPYFN YPAFRASART DATA SEQUENCE SPIDRGNLNR AFPGRPDGTV TQKIADYFQR TLLPXADVAV DFHSGGKTLD DATA SEQUENCE FVPFAAAHIL EDKVLQDACF AAXQAFNAPY SVQLLEIDSE GXYDTAVEEX DATA SEQUENCE GKVLVTTELG GGGXSTARSN AIAKKGLRNV LIHFGILQGE XQIDPSVTLD DATA SEQUENCE XPDGDcYLFS EHDGLFEIXI DLGEPVQEGD LVARVWSPDR TGEAPVEYRA DATA SEQUENCE RRSGVLISRH FPGXIKSGDc AAVIGVVE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.305 56.287 0.031 0.000 0.838 2 K CB 0.000 32.518 32.500 0.029 0.000 1.064 3 D N 1.484 121.910 120.400 0.044 0.000 2.382 3 D HA 0.121 4.763 4.640 0.003 0.000 0.245 3 D C 0.059 176.404 176.300 0.075 0.000 1.120 3 D CA 0.066 54.102 54.000 0.059 0.000 0.890 3 D CB 0.573 41.406 40.800 0.056 0.000 1.201 3 D HN 0.514 nan 8.370 nan 0.000 0.433 4 N N 2.315 121.080 118.700 0.109 0.000 2.458 4 N HA -0.006 4.735 4.740 0.003 0.000 0.258 4 N C -1.644 173.931 175.510 0.109 0.000 1.219 4 N CA -0.949 52.182 53.050 0.135 0.000 0.902 4 N CB 1.112 39.746 38.487 0.246 0.000 1.076 4 N HN 0.161 nan 8.380 nan 0.000 0.455 5 P HA 0.104 nan 4.420 nan 0.000 0.245 5 P C 0.419 177.730 177.300 0.019 0.000 1.212 5 P CA 0.334 63.465 63.100 0.053 0.000 0.774 5 P CB 0.263 31.993 31.700 0.051 0.000 0.999 6 I N 1.199 121.748 120.570 -0.034 0.000 2.556 6 I HA 0.011 4.182 4.170 0.003 0.000 0.284 6 I C 0.434 176.467 176.117 -0.139 0.000 1.114 6 I CA 0.316 61.501 61.300 -0.192 0.000 1.418 6 I CB 0.481 38.122 38.000 -0.598 0.000 1.394 6 I HN 0.003 nan 8.210 nan 0.000 0.552 7 S N 6.639 122.285 115.700 -0.090 0.000 2.594 7 S HA 0.570 5.042 4.470 0.003 0.000 0.296 7 S C -2.683 171.905 174.600 -0.021 0.000 1.124 7 S CA -1.715 56.470 58.200 -0.025 0.000 1.011 7 S CB 1.637 64.849 63.200 0.020 0.000 1.016 7 S HN 0.221 nan 8.310 nan 0.000 0.485 8 P HA 0.207 nan 4.420 nan 0.000 0.271 8 P C 1.070 178.393 177.300 0.039 0.000 1.218 8 P CA -0.383 62.730 63.100 0.022 0.000 0.780 8 P CB 0.422 32.140 31.700 0.031 0.000 0.901 9 T N -0.928 113.668 114.554 0.069 0.000 3.129 9 T HA 0.222 4.574 4.350 0.003 0.000 0.251 9 T C 0.754 175.480 174.700 0.044 0.000 1.117 9 T CA 0.157 62.308 62.100 0.085 0.000 1.034 9 T CB -0.900 68.079 68.868 0.186 0.000 0.968 9 T HN 0.439 nan 8.240 nan 0.000 0.526 10 I N -1.964 118.608 120.570 0.003 0.000 2.934 10 I HA 0.698 4.870 4.170 0.003 0.000 0.306 10 I C -2.936 173.122 176.117 -0.099 0.000 1.110 10 I CA -3.292 57.982 61.300 -0.043 0.000 1.019 10 I CB 1.793 39.766 38.000 -0.045 0.000 1.227 10 I HN -0.324 nan 8.210 nan 0.000 0.434 11 P HA 0.237 nan 4.420 nan 0.000 0.274 11 P C -0.119 177.042 177.300 -0.230 0.000 1.231 11 P CA -0.273 62.702 63.100 -0.207 0.000 0.790 11 P CB 1.611 33.146 31.700 -0.277 0.000 0.951 12 L N 0.820 121.957 121.223 -0.144 0.000 2.664 12 L HA 0.123 4.465 4.340 0.003 0.000 0.233 12 L C 0.804 177.610 176.870 -0.107 0.000 1.113 12 L CA 0.455 55.227 54.840 -0.113 0.000 0.896 12 L CB -0.198 41.820 42.059 -0.069 0.000 1.163 12 L HN 0.379 nan 8.230 nan 0.000 0.497 13 D N -1.850 118.481 120.400 -0.116 0.000 2.599 13 D HA 0.072 4.714 4.640 0.003 0.000 0.249 13 D C 0.255 176.509 176.300 -0.078 0.000 1.313 13 D CA -0.191 53.759 54.000 -0.083 0.000 0.815 13 D CB 0.194 40.955 40.800 -0.066 0.000 1.077 13 D HN 0.151 nan 8.370 nan 0.000 0.492 14 Q N 0.554 120.285 119.800 -0.116 0.000 2.282 14 Q HA 0.304 4.646 4.340 0.003 0.000 0.260 14 Q C -0.776 175.247 176.000 0.038 0.000 0.964 14 Q CA -0.922 54.843 55.803 -0.063 0.000 0.880 14 Q CB 1.759 30.428 28.738 -0.115 0.000 1.286 14 Q HN 0.012 nan 8.270 nan 0.000 0.445 15 D N 1.116 121.548 120.400 0.053 0.000 2.478 15 D HA 0.299 4.941 4.640 0.003 0.000 0.234 15 D C 0.631 177.002 176.300 0.117 0.000 1.154 15 D CA 1.526 55.564 54.000 0.062 0.000 0.874 15 D CB 0.696 41.513 40.800 0.028 0.000 1.198 15 D HN 0.766 nan 8.370 nan 0.000 0.455 16 G N -0.353 108.472 108.800 0.041 0.000 2.409 16 G HA2 -0.021 3.941 3.960 0.003 0.000 0.421 16 G HA3 -0.021 3.941 3.960 0.003 0.000 0.421 16 G C -1.304 173.512 174.900 -0.140 0.000 1.259 16 G CA -0.572 44.484 45.100 -0.073 0.000 1.011 16 G HN 0.494 nan 8.290 nan 0.000 0.497 17 V N 1.346 121.052 119.914 -0.346 0.000 2.384 17 V HA 0.682 4.804 4.120 0.003 0.000 0.287 17 V C -0.366 175.306 176.094 -0.703 0.000 1.020 17 V CA -0.482 61.584 62.300 -0.389 0.000 0.850 17 V CB 1.274 32.917 31.823 -0.301 0.000 0.987 17 V HN 0.798 nan 8.190 nan 0.000 0.436 18 H N 3.399 122.225 119.070 -0.407 0.000 2.589 18 H HA 0.632 5.190 4.556 0.003 0.000 0.351 18 H C -0.775 174.290 175.328 -0.438 0.000 1.074 18 H CA -0.586 55.249 56.048 -0.355 0.000 1.203 18 H CB 1.332 30.984 29.762 -0.183 0.000 1.558 18 H HN 0.652 nan 8.280 nan 0.000 0.522 19 H N 2.059 121.115 119.070 -0.024 0.000 2.547 19 H HA 0.617 5.175 4.556 0.003 0.000 0.342 19 H C 0.214 175.406 175.328 -0.227 0.000 1.048 19 H CA -0.522 55.445 56.048 -0.136 0.000 1.204 19 H CB 2.008 31.685 29.762 -0.141 0.000 1.493 19 H HN 0.926 nan 8.280 nan 0.000 0.511 20 G N 1.588 110.210 108.800 -0.297 0.000 2.635 20 G HA2 0.463 4.424 3.960 0.003 0.000 0.194 20 G HA3 0.463 4.424 3.960 0.003 0.000 0.194 20 G C -1.846 172.446 174.900 -1.014 0.000 1.198 20 G CA -0.562 44.191 45.100 -0.579 0.000 0.972 20 G HN 0.304 nan 8.290 nan 0.000 0.520 21 F N -0.275 119.681 119.950 0.009 0.000 2.601 21 F HA 0.594 5.122 4.527 0.003 0.000 0.309 21 F C -0.196 175.589 175.800 -0.023 0.000 1.089 21 F CA -0.775 57.215 58.000 -0.017 0.000 0.940 21 F CB 2.145 41.131 39.000 -0.023 0.000 1.273 21 F HN 0.194 nan 8.300 nan 0.000 0.450 22 L N 2.686 123.993 121.223 0.140 0.000 2.283 22 L HA 0.356 4.698 4.340 0.003 0.000 0.287 22 L C 0.049 176.949 176.870 0.050 0.000 1.073 22 L CA -0.432 54.426 54.840 0.029 0.000 0.822 22 L CB 0.817 42.861 42.059 -0.024 0.000 1.186 22 L HN 0.556 nan 8.230 nan 0.000 0.436 23 K N 4.140 124.558 120.400 0.030 0.000 2.310 23 K HA 0.272 4.594 4.320 0.003 0.000 0.290 23 K C -0.865 175.740 176.600 0.008 0.000 1.077 23 K CA -0.660 55.647 56.287 0.035 0.000 0.922 23 K CB 0.653 33.177 32.500 0.040 0.000 1.057 23 K HN 0.317 nan 8.250 nan 0.000 0.479 24 L N 7.916 129.162 121.223 0.039 0.000 2.276 24 L HA 0.468 4.810 4.340 0.003 0.000 0.286 24 L C -2.587 174.346 176.870 0.105 0.000 1.024 24 L CA -2.511 52.356 54.840 0.046 0.000 0.826 24 L CB 0.992 43.078 42.059 0.045 0.000 1.211 24 L HN 0.497 nan 8.230 nan 0.000 0.422 25 P HA 0.047 nan 4.420 nan 0.000 0.265 25 P C -1.788 175.643 177.300 0.219 0.000 1.193 25 P CA 0.497 63.687 63.100 0.150 0.000 0.765 25 P CB 0.091 31.865 31.700 0.123 0.000 0.823 26 Y N 2.490 122.827 120.300 0.062 0.000 2.422 26 Y HA 0.381 4.932 4.550 0.003 0.000 0.344 26 Y C -0.821 175.109 175.900 0.049 0.000 1.097 26 Y CA -1.078 57.050 58.100 0.047 0.000 1.307 26 Y CB 0.740 39.227 38.460 0.046 0.000 1.102 26 Y HN 0.229 nan 8.280 nan 0.000 0.520 27 S N 7.298 122.968 115.700 -0.050 0.000 2.489 27 S HA 0.847 5.318 4.470 0.003 0.000 0.277 27 S C -0.372 174.057 174.600 -0.286 0.000 1.230 27 S CA -0.417 57.691 58.200 -0.154 0.000 1.053 27 S CB 0.103 63.262 63.200 -0.068 0.000 0.955 27 S HN 0.853 nan 8.310 nan 0.000 0.488 28 R N 3.128 123.427 120.500 -0.334 0.000 2.762 28 R HA 0.364 4.706 4.340 0.003 0.000 0.271 28 R C -0.447 175.755 176.300 -0.163 0.000 1.038 28 R CA -0.573 55.361 56.100 -0.277 0.000 0.906 28 R CB -0.552 29.468 30.300 -0.467 0.000 1.259 28 R HN 0.438 nan 8.270 nan 0.000 0.457 29 D N 0.798 121.138 120.400 -0.101 0.000 2.133 29 D HA -0.172 4.470 4.640 0.003 0.000 0.195 29 D C 0.973 177.237 176.300 -0.060 0.000 0.997 29 D CA 2.441 56.404 54.000 -0.061 0.000 0.840 29 D CB -0.147 40.631 40.800 -0.037 0.000 0.947 29 D HN 0.695 nan 8.370 nan 0.000 0.452 30 D N -1.207 119.150 120.400 -0.072 0.000 2.340 30 D HA 0.037 4.679 4.640 0.003 0.000 0.220 30 D C -0.299 175.965 176.300 -0.059 0.000 1.039 30 D CA -0.023 53.945 54.000 -0.053 0.000 0.866 30 D CB 0.180 40.957 40.800 -0.038 0.000 0.913 30 D HN -0.081 nan 8.370 nan 0.000 0.523 31 S N -0.981 114.665 115.700 -0.090 0.000 2.382 31 S HA 0.533 5.005 4.470 0.003 0.000 0.228 31 S C 0.488 175.053 174.600 -0.058 0.000 0.996 31 S CA -0.117 58.048 58.200 -0.060 0.000 1.094 31 S CB 0.331 63.490 63.200 -0.067 0.000 1.209 31 S HN 0.199 nan 8.310 nan 0.000 0.420 32 A N 3.586 126.405 122.820 -0.001 0.000 1.933 32 A HA 0.042 4.364 4.320 0.003 0.000 0.218 32 A C 0.985 178.602 177.584 0.055 0.000 1.175 32 A CA 0.866 52.900 52.037 -0.006 0.000 0.628 32 A CB -0.118 18.883 19.000 0.002 0.000 0.814 32 A HN 0.788 nan 8.150 nan 0.000 0.444 33 W N 0.775 122.039 121.300 -0.061 0.000 1.639 33 W HA 0.524 5.185 4.660 0.003 0.000 0.307 33 W C 0.217 176.711 176.519 -0.041 0.000 0.809 33 W CA -0.869 56.451 57.345 -0.041 0.000 2.583 33 W CB -0.070 29.373 29.460 -0.028 0.000 2.213 33 W HN 0.215 nan 8.180 nan 0.000 0.549 34 G N 0.721 109.622 108.800 0.169 0.000 2.552 34 G HA2 0.654 4.616 3.960 0.003 0.000 0.318 34 G HA3 0.654 4.616 3.960 0.003 0.000 0.318 34 G C -0.942 174.030 174.900 0.120 0.000 1.240 34 G CA -0.406 44.744 45.100 0.083 0.000 1.002 34 G HN -0.017 nan 8.290 nan 0.000 0.493 35 S N -1.994 113.780 115.700 0.122 0.000 2.579 35 S HA 0.613 5.085 4.470 0.003 0.000 0.272 35 S C -0.525 174.196 174.600 0.202 0.000 1.141 35 S CA -0.566 57.731 58.200 0.162 0.000 0.843 35 S CB 1.777 65.031 63.200 0.090 0.000 1.122 35 S HN 0.528 nan 8.310 nan 0.000 0.468 39 P HA 0.396 nan 4.420 nan 0.000 0.271 39 P C -0.962 176.276 177.300 -0.104 0.000 1.216 39 P CA 0.079 63.131 63.100 -0.080 0.000 0.776 39 P CB 0.922 32.595 31.700 -0.045 0.000 0.881 40 I N 1.194 121.660 120.570 -0.174 0.000 2.752 40 I HA 0.386 4.558 4.170 0.003 0.000 0.295 40 I C -1.283 174.778 176.117 -0.092 0.000 1.219 40 I CA -0.231 61.011 61.300 -0.095 0.000 1.030 40 I CB 2.119 40.096 38.000 -0.038 0.000 1.259 40 I HN 0.151 nan 8.210 nan 0.000 0.423 41 T N 5.885 120.417 114.554 -0.037 0.000 2.848 41 T HA 0.575 4.927 4.350 0.003 0.000 0.285 41 T C -1.084 173.601 174.700 -0.025 0.000 0.995 41 T CA -0.394 61.711 62.100 0.008 0.000 0.970 41 T CB 1.894 70.835 68.868 0.120 0.000 0.976 41 T HN 0.262 nan 8.240 nan 0.000 0.441 42 V N 4.805 124.696 119.914 -0.037 0.000 2.448 42 V HA 0.576 4.698 4.120 0.003 0.000 0.295 42 V C -0.468 175.619 176.094 -0.012 0.000 1.025 42 V CA -0.774 61.513 62.300 -0.021 0.000 0.859 42 V CB 1.498 33.306 31.823 -0.026 0.000 0.988 42 V HN 0.774 nan 8.190 nan 0.000 0.431 43 I N 4.740 125.301 120.570 -0.014 0.000 2.418 43 I HA 0.568 4.740 4.170 0.003 0.000 0.287 43 I C -0.455 175.661 176.117 -0.001 0.000 1.008 43 I CA -0.303 60.988 61.300 -0.015 0.000 1.104 43 I CB 1.763 39.748 38.000 -0.025 0.000 1.264 43 I HN 0.652 nan 8.210 nan 0.000 0.438 44 Q N 7.206 127.012 119.800 0.010 0.000 2.331 44 Q HA 0.502 4.844 4.340 0.003 0.000 0.272 44 Q C -1.727 174.275 176.000 0.004 0.000 1.062 44 Q CA -0.697 55.110 55.803 0.006 0.000 0.806 44 Q CB 2.748 31.489 28.738 0.006 0.000 1.312 44 Q HN 0.762 nan 8.270 nan 0.000 0.431 45 N N 2.407 121.106 118.700 -0.001 0.000 2.635 45 N HA 0.334 5.075 4.740 0.003 0.000 0.260 45 N C -0.098 175.409 175.510 -0.004 0.000 1.078 45 N CA 0.672 53.720 53.050 -0.003 0.000 1.012 45 N CB 1.585 40.068 38.487 -0.006 0.000 1.677 45 N HN 0.910 nan 8.380 nan 0.000 0.514 46 G N 2.091 110.888 108.800 -0.005 0.000 2.582 46 G HA2 -0.068 3.894 3.960 0.003 0.000 0.288 46 G HA3 -0.068 3.894 3.960 0.003 0.000 0.288 46 G C -0.417 174.479 174.900 -0.007 0.000 1.247 46 G CA 0.271 45.367 45.100 -0.005 0.000 0.972 46 G HN 1.106 nan 8.290 nan 0.000 0.557 47 A N -0.491 122.326 122.820 -0.006 0.000 2.343 47 A HA 1.070 5.392 4.320 0.003 0.000 0.316 47 A C 0.594 178.174 177.584 -0.007 0.000 1.104 47 A CA 0.870 52.902 52.037 -0.008 0.000 0.768 47 A CB 1.401 20.396 19.000 -0.008 0.000 1.213 47 A HN 2.769 nan 8.150 nan 0.000 0.456 48 G N 0.935 109.729 108.800 -0.010 0.000 2.317 48 G HA2 0.355 4.317 3.960 0.003 0.000 0.293 48 G HA3 0.355 4.317 3.960 0.003 0.000 0.293 48 G C -1.176 173.713 174.900 -0.018 0.000 1.287 48 G CA -1.011 44.084 45.100 -0.008 0.000 0.850 48 G HN 0.720 nan 8.290 nan 0.000 0.515 49 K N -0.107 120.282 120.400 -0.018 0.000 2.336 49 K HA 0.440 4.762 4.320 0.003 0.000 0.262 49 K C -0.222 176.349 176.600 -0.049 0.000 0.992 49 K CA 0.309 56.568 56.287 -0.047 0.000 0.927 49 K CB 0.472 32.931 32.500 -0.068 0.000 0.956 49 K HN 0.345 nan 8.250 nan 0.000 0.495 50 T N 1.238 115.747 114.554 -0.075 0.000 2.795 50 T HA 0.408 4.760 4.350 0.003 0.000 0.282 50 T C -0.632 174.005 174.700 -0.104 0.000 0.980 50 T CA -0.641 61.416 62.100 -0.072 0.000 1.012 50 T CB 1.342 70.167 68.868 -0.072 0.000 0.936 50 T HN 0.606 nan 8.240 nan 0.000 0.457 51 A N 3.220 125.997 122.820 -0.073 0.000 2.318 51 A HA 0.750 5.072 4.320 0.003 0.000 0.324 51 A C -0.829 176.733 177.584 -0.035 0.000 1.170 51 A CA -0.693 51.298 52.037 -0.078 0.000 0.810 51 A CB 0.711 19.705 19.000 -0.010 0.000 1.198 51 A HN 0.694 nan 8.150 nan 0.000 0.484 52 L N 3.480 124.684 121.223 -0.033 0.000 2.265 52 L HA 0.612 4.954 4.340 0.003 0.000 0.289 52 L C -1.097 175.797 176.870 0.040 0.000 1.033 52 L CA -0.097 54.745 54.840 0.002 0.000 0.814 52 L CB 0.581 42.650 42.059 0.017 0.000 1.203 52 L HN 0.580 nan 8.230 nan 0.000 0.423 53 L N 5.167 126.414 121.223 0.041 0.000 2.319 53 L HA 0.652 4.994 4.340 0.003 0.000 0.281 53 L C -0.209 176.676 176.870 0.025 0.000 1.005 53 L CA -0.515 54.371 54.840 0.077 0.000 0.828 53 L CB 1.740 43.868 42.059 0.116 0.000 1.227 53 L HN 0.646 nan 8.230 nan 0.000 0.415 54 T N -0.559 114.003 114.554 0.013 0.000 2.876 54 T HA 0.831 5.183 4.350 0.003 0.000 0.289 54 T C -0.055 174.688 174.700 0.070 0.000 1.014 54 T CA -0.757 61.272 62.100 -0.120 0.000 0.986 54 T CB 2.273 70.794 68.868 -0.578 0.000 1.021 54 T HN 0.625 nan 8.240 nan 0.000 0.458 55 G N -0.334 108.471 108.800 0.008 0.000 2.569 55 G HA2 0.678 4.639 3.960 0.003 0.000 0.300 55 G HA3 0.678 4.639 3.960 0.003 0.000 0.300 55 G C 0.389 175.294 174.900 0.008 0.000 1.269 55 G CA -0.583 44.518 45.100 0.003 0.000 0.959 55 G HN 1.894 nan 8.290 nan 0.000 0.478 56 A N 0.258 123.053 122.820 -0.042 0.000 2.822 56 A HA -0.235 4.087 4.320 0.003 0.000 0.287 56 A C 1.887 179.457 177.584 -0.023 0.000 1.479 56 A CA 1.237 53.262 52.037 -0.020 0.000 0.779 56 A CB -1.979 17.063 19.000 0.071 0.000 1.022 56 A HN 1.054 nan 8.150 nan 0.000 0.532 57 N N 0.084 118.704 118.700 -0.133 0.000 2.060 57 N HA -0.164 4.578 4.740 0.003 0.000 0.195 57 N C 0.545 175.850 175.510 -0.342 0.000 1.028 57 N CA 2.260 55.115 53.050 -0.326 0.000 0.861 57 N CB -0.272 37.938 38.487 -0.460 0.000 1.029 57 N HN 0.915 nan 8.380 nan 0.000 0.428 58 H N -2.021 116.967 119.070 -0.137 0.000 2.458 58 H HA 0.353 4.911 4.556 0.003 0.000 0.330 58 H C 1.075 176.351 175.328 -0.088 0.000 1.111 58 H CA -0.355 55.646 56.048 -0.078 0.000 1.245 58 H CB 1.725 31.471 29.762 -0.026 0.000 1.456 58 H HN 0.196 nan 8.280 nan 0.000 0.488 59 G N 1.381 110.223 108.800 0.070 0.000 2.598 59 G HA2 -0.186 3.776 3.960 0.003 0.000 0.215 59 G HA3 -0.186 3.776 3.960 0.003 0.000 0.215 59 G C 0.557 175.393 174.900 -0.106 0.000 1.131 59 G CA 0.387 45.515 45.100 0.047 0.000 0.785 59 G HN 0.756 nan 8.290 nan 0.000 0.539 60 D N -0.052 120.248 120.400 -0.167 0.000 2.615 60 D HA 0.121 4.763 4.640 0.003 0.000 0.236 60 D C -0.070 175.962 176.300 -0.448 0.000 1.233 60 D CA -0.315 53.519 54.000 -0.276 0.000 0.829 60 D CB -0.049 40.726 40.800 -0.042 0.000 1.024 60 D HN 0.256 nan 8.370 nan 0.000 0.490 61 E N -0.024 119.822 120.200 -0.590 0.000 2.220 61 E HA 0.220 4.572 4.350 0.003 0.000 0.256 61 E C -0.666 175.706 176.600 -0.381 0.000 0.881 61 E CA -0.600 55.607 56.400 -0.322 0.000 0.766 61 E CB 1.244 30.889 29.700 -0.092 0.000 1.187 61 E HN 0.079 nan 8.360 nan 0.000 0.419 62 Y N 0.938 121.279 120.300 0.068 0.000 2.462 62 Y HA 0.075 4.627 4.550 0.003 0.000 0.253 62 Y C 1.687 177.589 175.900 0.004 0.000 1.095 62 Y CA 0.053 58.197 58.100 0.074 0.000 1.283 62 Y CB 0.551 39.063 38.460 0.086 0.000 1.138 62 Y HN 0.434 nan 8.280 nan 0.000 0.522 63 E N 0.349 120.605 120.200 0.093 0.000 2.051 63 E HA -0.137 4.214 4.350 0.003 0.000 0.192 63 E C 2.500 178.968 176.600 -0.221 0.000 0.991 63 E CA 1.524 57.922 56.400 -0.003 0.000 0.799 63 E CB -0.681 29.042 29.700 0.039 0.000 0.748 63 E HN 0.449 nan 8.360 nan 0.000 0.449 64 G N 1.081 109.665 108.800 -0.359 0.000 2.421 64 G HA2 -0.188 3.774 3.960 0.003 0.000 0.216 64 G HA3 -0.188 3.774 3.960 0.003 0.000 0.216 64 G C -0.812 173.774 174.900 -0.525 0.000 1.171 64 G CA 0.654 45.200 45.100 -0.924 0.000 0.775 64 G HN 0.270 nan 8.290 nan 0.000 0.543 65 P HA -0.060 nan 4.420 nan 0.000 0.215 65 P C 2.164 179.375 177.300 -0.148 0.000 1.153 65 P CA 0.842 63.831 63.100 -0.185 0.000 0.853 65 P CB -0.077 31.636 31.700 0.022 0.000 0.788 66 V N 0.190 120.062 119.914 -0.070 0.000 2.261 66 V HA -0.272 3.850 4.120 0.003 0.000 0.246 66 V C 2.460 178.482 176.094 -0.120 0.000 1.047 66 V CA 2.369 64.639 62.300 -0.050 0.000 1.015 66 V CB -1.759 30.061 31.823 -0.005 0.000 0.642 66 V HN 0.104 nan 8.190 nan 0.000 0.446 67 A N -0.484 122.213 122.820 -0.204 0.000 1.933 67 A HA -0.146 4.176 4.320 0.003 0.000 0.218 67 A C 2.197 179.677 177.584 -0.173 0.000 1.175 67 A CA 1.819 53.735 52.037 -0.202 0.000 0.628 67 A CB -0.482 18.334 19.000 -0.307 0.000 0.814 67 A HN 0.525 nan 8.150 nan 0.000 0.444 68 L N -1.218 119.867 121.223 -0.230 0.000 2.131 68 L HA -0.123 4.219 4.340 0.003 0.000 0.206 68 L C 2.814 179.584 176.870 -0.167 0.000 1.087 68 L CA 0.705 55.443 54.840 -0.171 0.000 0.767 68 L CB -0.462 41.482 42.059 -0.192 0.000 0.917 68 L HN 0.343 nan 8.230 nan 0.000 0.441 69 Q N 0.131 119.813 119.800 -0.197 0.000 2.084 69 Q HA -0.261 4.081 4.340 0.003 0.000 0.202 69 Q C 2.032 177.972 176.000 -0.099 0.000 0.978 69 Q CA 1.604 57.308 55.803 -0.165 0.000 0.844 69 Q CB -0.099 28.562 28.738 -0.128 0.000 0.898 69 Q HN 0.547 nan 8.270 nan 0.000 0.426 70 E N 0.282 120.435 120.200 -0.079 0.000 2.072 70 E HA -0.180 4.171 4.350 0.003 0.000 0.191 70 E C 2.100 178.675 176.600 -0.042 0.000 0.985 70 E CA 0.548 56.916 56.400 -0.052 0.000 0.801 70 E CB -0.012 29.661 29.700 -0.045 0.000 0.750 70 E HN 0.142 nan 8.360 nan 0.000 0.452 71 L N 0.908 122.104 121.223 -0.044 0.000 2.012 71 L HA -0.175 4.166 4.340 0.003 0.000 0.210 71 L C 2.296 179.162 176.870 -0.008 0.000 1.073 71 L CA 2.276 57.104 54.840 -0.020 0.000 0.748 71 L CB -0.578 41.475 42.059 -0.010 0.000 0.891 71 L HN 0.192 nan 8.230 nan 0.000 0.431 72 A N -1.171 121.637 122.820 -0.020 0.000 1.969 72 A HA 0.035 4.357 4.320 0.003 0.000 0.218 72 A C 2.296 179.916 177.584 0.061 0.000 1.169 72 A CA 1.429 53.481 52.037 0.025 0.000 0.635 72 A CB -0.835 18.159 19.000 -0.010 0.000 0.810 72 A HN 0.526 nan 8.150 nan 0.000 0.445 73 A N -0.936 121.873 122.820 -0.018 0.000 2.132 73 A HA 0.167 4.488 4.320 0.003 0.000 0.213 73 A C 1.982 179.564 177.584 -0.003 0.000 1.154 73 A CA 1.808 53.820 52.037 -0.042 0.000 0.753 73 A CB -0.408 18.547 19.000 -0.075 0.000 0.826 73 A HN 0.731 nan 8.150 nan 0.000 0.469 74 T N -4.588 109.967 114.554 0.002 0.000 3.043 74 T HA 0.206 4.558 4.350 0.003 0.000 0.272 74 T C 0.290 174.993 174.700 0.005 0.000 0.990 74 T CA 0.296 62.396 62.100 0.000 0.000 0.897 74 T CB -0.030 68.832 68.868 -0.009 0.000 1.111 74 T HN 0.046 nan 8.240 nan 0.000 0.529 75 T N 3.307 117.868 114.554 0.012 0.000 2.799 75 T HA 0.482 4.834 4.350 0.003 0.000 0.286 75 T C -0.032 174.669 174.700 0.002 0.000 0.973 75 T CA -0.637 61.467 62.100 0.006 0.000 1.035 75 T CB 1.194 70.067 68.868 0.008 0.000 0.932 75 T HN 0.268 nan 8.240 nan 0.000 0.469 76 R N 1.611 122.108 120.500 -0.005 0.000 2.459 76 R HA 0.512 4.854 4.340 0.003 0.000 0.281 76 R C 1.467 177.756 176.300 -0.019 0.000 1.050 76 R CA -0.586 55.506 56.100 -0.013 0.000 1.055 76 R CB 0.704 30.997 30.300 -0.012 0.000 1.045 76 R HN 0.734 nan 8.270 nan 0.000 0.495 77 A N 2.551 125.352 122.820 -0.031 0.000 1.917 77 A HA -0.268 4.053 4.320 0.003 0.000 0.219 77 A C 1.934 179.508 177.584 -0.018 0.000 1.182 77 A CA 2.067 54.086 52.037 -0.029 0.000 0.633 77 A CB -0.596 18.379 19.000 -0.042 0.000 0.819 77 A HN 0.951 nan 8.150 nan 0.000 0.448 78 E N -0.426 119.764 120.200 -0.017 0.000 2.265 78 E HA -0.227 4.124 4.350 0.003 0.000 0.196 78 E C 0.507 177.102 176.600 -0.008 0.000 0.996 78 E CA 1.343 57.736 56.400 -0.012 0.000 0.832 78 E CB -0.379 29.314 29.700 -0.012 0.000 0.756 78 E HN 0.542 nan 8.360 nan 0.000 0.491 79 D N 0.791 121.187 120.400 -0.007 0.000 2.347 79 D HA 0.036 4.677 4.640 0.003 0.000 0.213 79 D C 0.156 176.457 176.300 0.001 0.000 0.985 79 D CA 0.321 54.319 54.000 -0.003 0.000 0.879 79 D CB 0.523 41.321 40.800 -0.003 0.000 0.919 79 D HN 0.043 nan 8.370 nan 0.000 0.526 80 V N 1.128 121.042 119.914 0.000 0.000 2.472 80 V HA 0.327 4.449 4.120 0.003 0.000 0.290 80 V C 0.287 176.383 176.094 0.004 0.000 1.037 80 V CA -0.533 61.770 62.300 0.005 0.000 0.908 80 V CB 1.833 33.657 31.823 0.003 0.000 0.985 80 V HN 0.080 nan 8.190 nan 0.000 0.454 81 T N 1.076 115.635 114.554 0.008 0.000 3.060 81 T HA 0.787 5.139 4.350 0.003 0.000 0.367 81 T C 0.148 174.853 174.700 0.008 0.000 1.229 81 T CA 0.145 62.248 62.100 0.006 0.000 1.104 81 T CB 0.853 69.725 68.868 0.005 0.000 1.083 81 T HN 1.548 nan 8.240 nan 0.000 0.524 82 G N 1.901 110.702 108.800 0.001 0.000 2.250 82 G HA2 0.213 4.175 3.960 0.003 0.000 0.196 82 G HA3 0.213 4.175 3.960 0.003 0.000 0.196 82 G C -1.423 173.473 174.900 -0.006 0.000 1.308 82 G CA -0.781 44.318 45.100 -0.003 0.000 1.207 82 G HN 0.824 nan 8.290 nan 0.000 0.505 83 R N -0.445 120.050 120.500 -0.009 0.000 2.548 83 R HA 0.655 4.997 4.340 0.003 0.000 0.280 83 R C -1.378 174.917 176.300 -0.008 0.000 1.061 83 R CA -0.796 55.297 56.100 -0.013 0.000 0.915 83 R CB 1.203 31.487 30.300 -0.027 0.000 1.210 83 R HN 0.553 nan 8.270 nan 0.000 0.442 84 L N 5.983 127.205 121.223 -0.003 0.000 2.287 84 L HA 0.516 4.858 4.340 0.003 0.000 0.287 84 L C -0.342 176.521 176.870 -0.011 0.000 1.022 84 L CA -0.706 54.136 54.840 0.003 0.000 0.814 84 L CB 1.694 43.763 42.059 0.016 0.000 1.217 84 L HN 0.530 nan 8.230 nan 0.000 0.420 85 I N 5.126 125.686 120.570 -0.018 0.000 2.330 85 I HA 0.365 4.537 4.170 0.003 0.000 0.286 85 I C -0.325 175.782 176.117 -0.016 0.000 1.025 85 I CA -0.198 61.084 61.300 -0.030 0.000 1.197 85 I CB 1.164 39.129 38.000 -0.057 0.000 1.358 85 I HN 0.452 nan 8.210 nan 0.000 0.467 86 I N 7.108 127.667 120.570 -0.018 0.000 2.355 86 I HA 0.346 4.518 4.170 0.003 0.000 0.288 86 I C -0.484 175.605 176.117 -0.046 0.000 0.999 86 I CA -0.737 60.549 61.300 -0.024 0.000 1.163 86 I CB 1.735 39.719 38.000 -0.027 0.000 1.316 86 I HN 0.186 nan 8.210 nan 0.000 0.454 87 V N 8.595 128.478 119.914 -0.051 0.000 2.320 87 V HA 0.210 4.332 4.120 0.003 0.000 0.268 87 V C -1.753 174.258 176.094 -0.139 0.000 1.021 87 V CA -1.029 61.240 62.300 -0.051 0.000 0.813 87 V CB 1.179 33.043 31.823 0.069 0.000 1.054 87 V HN 0.582 nan 8.190 nan 0.000 0.444 88 P HA -0.044 nan 4.420 nan 0.000 0.221 88 P C -0.131 176.896 177.300 -0.455 0.000 1.150 88 P CA 1.110 63.910 63.100 -0.500 0.000 0.800 88 P CB 0.067 31.238 31.700 -0.882 0.000 0.787 89 Y N -1.587 118.640 120.300 -0.122 0.000 2.805 89 Y HA 0.271 4.823 4.550 0.003 0.000 0.339 89 Y C 1.049 177.038 175.900 0.148 0.000 1.012 89 Y CA -1.587 56.455 58.100 -0.097 0.000 1.262 89 Y CB -0.492 37.894 38.460 -0.123 0.000 1.100 89 Y HN -0.190 nan 8.280 nan 0.000 0.559 90 F N 1.790 121.762 119.950 0.036 0.000 2.060 90 F HA -0.072 4.457 4.527 0.003 0.000 0.295 90 F C 1.061 176.843 175.800 -0.031 0.000 1.120 90 F CA 1.365 59.320 58.000 -0.076 0.000 1.205 90 F CB -0.062 38.792 39.000 -0.243 0.000 0.986 90 F HN 0.347 nan 8.300 nan 0.000 0.470 91 N N 0.872 119.567 118.700 -0.009 0.000 2.968 91 N HA -0.078 4.664 4.740 0.003 0.000 0.271 91 N C 0.829 176.428 175.510 0.147 0.000 1.174 91 N CA -0.070 52.953 53.050 -0.046 0.000 1.096 91 N CB -0.772 37.633 38.487 -0.137 0.000 1.403 91 N HN 0.278 nan 8.380 nan 0.000 0.522 92 Y N 4.670 125.039 120.300 0.115 0.000 2.128 92 Y HA -0.044 4.508 4.550 0.003 0.000 0.284 92 Y C -1.022 174.967 175.900 0.148 0.000 1.154 92 Y CA 1.504 59.721 58.100 0.195 0.000 1.149 92 Y CB -0.976 37.612 38.460 0.214 0.000 0.976 92 Y HN 0.391 nan 8.280 nan 0.000 0.505 93 P HA -0.175 nan 4.420 nan 0.000 0.216 93 P C 1.481 178.690 177.300 -0.152 0.000 1.150 93 P CA 2.507 65.500 63.100 -0.178 0.000 0.837 93 P CB -0.315 31.320 31.700 -0.109 0.000 0.786 94 A N -0.972 121.806 122.820 -0.071 0.000 1.902 94 A HA -0.204 4.117 4.320 0.003 0.000 0.217 94 A C 2.113 179.663 177.584 -0.057 0.000 1.181 94 A CA 1.388 53.393 52.037 -0.053 0.000 0.623 94 A CB -1.856 17.136 19.000 -0.012 0.000 0.818 94 A HN 0.162 nan 8.150 nan 0.000 0.443 95 F N 0.792 120.653 119.950 -0.147 0.000 2.095 95 F HA -0.193 4.336 4.527 0.003 0.000 0.298 95 F C 2.284 177.944 175.800 -0.234 0.000 1.104 95 F CA 1.892 59.790 58.000 -0.170 0.000 1.232 95 F CB -0.126 38.789 39.000 -0.143 0.000 0.987 95 F HN 0.047 nan 8.300 nan 0.000 0.475 96 R N 0.647 120.836 120.500 -0.519 0.000 2.152 96 R HA -0.014 4.328 4.340 0.003 0.000 0.232 96 R C 2.028 178.090 176.300 -0.397 0.000 1.117 96 R CA 1.057 56.815 56.100 -0.570 0.000 0.981 96 R CB -1.560 28.438 30.300 -0.504 0.000 0.870 96 R HN 0.418 nan 8.270 nan 0.000 0.451 97 A N 0.108 122.757 122.820 -0.285 0.000 2.275 97 A HA 0.119 4.441 4.320 0.003 0.000 0.212 97 A C 0.474 177.960 177.584 -0.163 0.000 1.201 97 A CA 0.158 52.083 52.037 -0.186 0.000 0.843 97 A CB 0.083 19.009 19.000 -0.124 0.000 0.873 97 A HN 0.168 nan 8.150 nan 0.000 0.492 98 S N -1.434 114.137 115.700 -0.215 0.000 3.549 98 S HA -0.129 4.343 4.470 0.003 0.000 0.366 98 S C 0.262 174.833 174.600 -0.048 0.000 1.012 98 S CA 0.614 58.753 58.200 -0.101 0.000 1.141 98 S CB -1.999 61.169 63.200 -0.053 0.000 0.910 98 S HN 1.699 nan 8.310 nan 0.000 0.471 99 A N -0.084 122.696 122.820 -0.066 0.000 2.401 99 A HA 0.786 5.108 4.320 0.003 0.000 0.310 99 A C 0.714 178.276 177.584 -0.038 0.000 1.075 99 A CA -0.399 51.609 52.037 -0.048 0.000 0.746 99 A CB 1.030 19.998 19.000 -0.053 0.000 1.277 99 A HN 0.300 nan 8.150 nan 0.000 0.425 100 R N 0.302 120.774 120.500 -0.046 0.000 2.103 100 R HA -0.113 4.229 4.340 0.003 0.000 0.242 100 R C 0.823 177.120 176.300 -0.005 0.000 1.142 100 R CA 2.314 58.378 56.100 -0.059 0.000 0.960 100 R CB -0.231 29.977 30.300 -0.152 0.000 0.858 100 R HN 0.867 nan 8.270 nan 0.000 0.439 101 T N -2.827 111.711 114.554 -0.026 0.000 2.932 101 T HA 0.301 4.653 4.350 0.003 0.000 0.289 101 T C -0.278 174.402 174.700 -0.034 0.000 1.039 101 T CA -0.825 61.265 62.100 -0.017 0.000 1.024 101 T CB 1.834 70.687 68.868 -0.025 0.000 1.090 101 T HN 0.094 nan 8.240 nan 0.000 0.496 102 S N 2.223 117.896 115.700 -0.045 0.000 2.533 102 S HA 0.231 4.702 4.470 0.003 0.000 0.282 102 S C -1.106 173.459 174.600 -0.058 0.000 1.304 102 S CA -1.372 56.789 58.200 -0.064 0.000 1.063 102 S CB 0.315 63.465 63.200 -0.085 0.000 0.881 102 S HN 0.670 nan 8.310 nan 0.000 0.493 103 P HA -0.002 nan 4.420 nan 0.000 0.229 103 P C 1.302 178.583 177.300 -0.032 0.000 1.160 103 P CA 0.797 63.871 63.100 -0.043 0.000 0.777 103 P CB 0.008 31.682 31.700 -0.044 0.000 0.814 104 I N 1.233 121.768 120.570 -0.058 0.000 2.202 104 I HA -0.184 3.988 4.170 0.003 0.000 0.242 104 I C 1.204 177.295 176.117 -0.045 0.000 1.091 104 I CA 2.040 63.304 61.300 -0.060 0.000 1.368 104 I CB -0.448 37.420 38.000 -0.220 0.000 1.058 104 I HN 0.053 nan 8.210 nan 0.000 0.410 105 D N -1.403 118.961 120.400 -0.061 0.000 2.538 105 D HA 0.110 4.752 4.640 0.003 0.000 0.241 105 D C 0.929 177.206 176.300 -0.038 0.000 1.297 105 D CA -0.453 53.520 54.000 -0.045 0.000 0.804 105 D CB 0.057 40.821 40.800 -0.061 0.000 1.122 105 D HN -0.082 nan 8.370 nan 0.000 0.519 106 R N 0.064 120.541 120.500 -0.038 0.000 3.953 106 R HA -0.109 4.232 4.340 0.003 0.000 0.340 106 R C 0.553 176.835 176.300 -0.031 0.000 1.195 106 R CA 0.878 56.959 56.100 -0.031 0.000 0.929 106 R CB -1.987 28.300 30.300 -0.023 0.000 1.402 106 R HN 0.426 nan 8.270 nan 0.000 0.540 107 G N 0.670 109.444 108.800 -0.043 0.000 2.343 107 G HA2 0.130 4.092 3.960 0.003 0.000 0.254 107 G HA3 0.130 4.092 3.960 0.003 0.000 0.254 107 G C -0.358 174.527 174.900 -0.025 0.000 1.277 107 G CA -0.160 44.915 45.100 -0.042 0.000 0.909 107 G HN 0.241 nan 8.290 nan 0.000 0.502 108 N N 2.386 121.087 118.700 0.003 0.000 2.415 108 N HA 0.046 4.788 4.740 0.003 0.000 0.246 108 N C 1.280 176.812 175.510 0.037 0.000 1.078 108 N CA -0.774 52.311 53.050 0.058 0.000 0.942 108 N CB 1.230 39.769 38.487 0.086 0.000 1.140 108 N HN 0.274 nan 8.380 nan 0.000 0.501 109 L N 4.604 125.814 121.223 -0.022 0.000 2.083 109 L HA -0.008 4.334 4.340 0.003 0.000 0.209 109 L C 1.492 178.365 176.870 0.005 0.000 1.083 109 L CA 1.616 56.372 54.840 -0.139 0.000 0.752 109 L CB -0.917 40.908 42.059 -0.391 0.000 0.899 109 L HN 0.572 nan 8.230 nan 0.000 0.433 110 N N -0.577 118.147 118.700 0.040 0.000 2.520 110 N HA -0.154 4.588 4.740 0.003 0.000 0.185 110 N C 1.416 177.050 175.510 0.206 0.000 1.068 110 N CA 0.647 53.775 53.050 0.130 0.000 0.911 110 N CB -0.019 38.527 38.487 0.098 0.000 0.961 110 N HN 0.143 nan 8.380 nan 0.000 0.446 111 R N -0.909 119.695 120.500 0.174 0.000 2.397 111 R HA 0.407 4.749 4.340 0.003 0.000 0.241 111 R C 0.860 177.239 176.300 0.131 0.000 0.914 111 R CA 0.188 56.375 56.100 0.145 0.000 1.071 111 R CB 0.002 30.359 30.300 0.095 0.000 1.116 111 R HN 0.128 nan 8.270 nan 0.000 0.524 112 A N -0.511 122.383 122.820 0.123 0.000 2.275 112 A HA 0.235 4.557 4.320 0.003 0.000 0.212 112 A C -0.087 177.424 177.584 -0.120 0.000 1.201 112 A CA -0.070 51.942 52.037 -0.041 0.000 0.843 112 A CB -0.144 18.754 19.000 -0.170 0.000 0.873 112 A HN 0.084 nan 8.150 nan 0.000 0.492 113 F N 0.450 120.433 119.950 0.055 0.000 2.399 113 F HA 0.326 4.855 4.527 0.004 0.000 0.342 113 F C -0.852 174.983 175.800 0.059 0.000 1.106 113 F CA -1.611 56.439 58.000 0.083 0.000 1.196 113 F CB 0.900 39.978 39.000 0.129 0.000 1.163 113 F HN 0.043 nan 8.300 nan 0.000 0.547 114 P HA 0.167 nan 4.420 nan 0.000 0.249 114 P C 0.484 177.760 177.300 -0.040 0.000 1.229 114 P CA 0.790 63.992 63.100 0.169 0.000 0.788 114 P CB 0.161 31.949 31.700 0.146 0.000 1.072 115 G N 1.470 110.203 108.800 -0.112 0.000 2.750 115 G HA2 -0.178 3.784 3.960 0.003 0.000 0.228 115 G HA3 -0.178 3.784 3.960 0.003 0.000 0.228 115 G C -0.748 174.124 174.900 -0.046 0.000 1.367 115 G CA -0.275 44.741 45.100 -0.141 0.000 0.871 115 G HN 0.698 nan 8.290 nan 0.000 0.560 116 R N -1.305 119.175 120.500 -0.033 0.000 2.629 116 R HA 0.602 4.944 4.340 0.003 0.000 0.266 116 R C -2.606 173.703 176.300 0.015 0.000 1.051 116 R CA -1.243 54.858 56.100 0.001 0.000 0.895 116 R CB 2.165 32.465 30.300 0.000 0.000 1.246 116 R HN 0.387 nan 8.270 nan 0.000 0.459 117 P HA -0.063 nan 4.420 nan 0.000 0.236 117 P C -0.194 177.128 177.300 0.037 0.000 1.177 117 P CA 1.002 64.132 63.100 0.049 0.000 0.773 117 P CB 0.146 31.881 31.700 0.058 0.000 0.878 118 D N -1.270 119.145 120.400 0.025 0.000 2.571 118 D HA 0.177 4.819 4.640 0.003 0.000 0.239 118 D C 0.870 177.178 176.300 0.012 0.000 1.267 118 D CA -0.501 53.512 54.000 0.020 0.000 0.823 118 D CB -0.123 40.688 40.800 0.018 0.000 1.056 118 D HN -0.034 nan 8.370 nan 0.000 0.494 119 G N 0.469 109.272 108.800 0.005 0.000 2.782 119 G HA2 0.441 4.402 3.960 0.003 0.000 0.201 119 G HA3 0.441 4.402 3.960 0.003 0.000 0.201 119 G C 0.230 175.124 174.900 -0.010 0.000 1.374 119 G CA -0.006 45.090 45.100 -0.006 0.000 1.039 119 G HN 0.238 nan 8.290 nan 0.000 0.576 120 T N -2.145 112.393 114.554 -0.026 0.000 2.748 120 T HA 0.159 4.511 4.350 0.003 0.000 0.304 120 T C 1.578 176.239 174.700 -0.065 0.000 1.041 120 T CA 0.045 62.120 62.100 -0.042 0.000 1.033 120 T CB 1.112 69.948 68.868 -0.052 0.000 0.995 120 T HN 0.208 nan 8.240 nan 0.000 0.536 121 V N 1.935 121.782 119.914 -0.111 0.000 2.278 121 V HA -0.228 3.894 4.120 0.003 0.000 0.251 121 V C 3.063 179.092 176.094 -0.108 0.000 1.062 121 V CA 2.706 64.921 62.300 -0.142 0.000 1.038 121 V CB -1.486 30.160 31.823 -0.294 0.000 0.646 121 V HN 1.123 nan 8.190 nan 0.000 0.447 122 T N -0.792 113.689 114.554 -0.121 0.000 2.746 122 T HA -0.257 4.095 4.350 0.003 0.000 0.267 122 T C 1.902 176.510 174.700 -0.153 0.000 1.039 122 T CA 1.680 63.698 62.100 -0.136 0.000 1.142 122 T CB -0.261 68.530 68.868 -0.129 0.000 0.866 122 T HN 0.582 nan 8.240 nan 0.000 0.444 123 Q N 0.545 120.272 119.800 -0.122 0.000 2.119 123 Q HA -0.045 4.296 4.340 0.003 0.000 0.201 123 Q C 2.379 178.324 176.000 -0.092 0.000 0.972 123 Q CA 1.092 56.819 55.803 -0.128 0.000 0.847 123 Q CB -0.117 28.572 28.738 -0.081 0.000 0.903 123 Q HN 0.477 nan 8.270 nan 0.000 0.433 124 K N 0.511 120.887 120.400 -0.040 0.000 2.097 124 K HA -0.099 4.223 4.320 0.003 0.000 0.205 124 K C 2.015 178.665 176.600 0.085 0.000 1.050 124 K CA 1.006 57.307 56.287 0.023 0.000 0.938 124 K CB -0.069 32.445 32.500 0.024 0.000 0.718 124 K HN 0.166 nan 8.250 nan 0.000 0.442 125 I N 1.154 121.755 120.570 0.052 0.000 2.127 125 I HA -0.327 3.845 4.170 0.003 0.000 0.241 125 I C 2.557 178.793 176.117 0.199 0.000 1.075 125 I CA 1.364 62.758 61.300 0.157 0.000 1.334 125 I CB -0.512 37.503 38.000 0.024 0.000 1.040 125 I HN 0.165 nan 8.210 nan 0.000 0.405 126 A N 0.468 123.197 122.820 -0.152 0.000 1.883 126 A HA -0.339 3.983 4.320 0.003 0.000 0.217 126 A C 1.999 179.508 177.584 -0.125 0.000 1.186 126 A CA 2.515 54.216 52.037 -0.561 0.000 0.624 126 A CB -0.936 17.348 19.000 -1.193 0.000 0.822 126 A HN 0.531 nan 8.150 nan 0.000 0.444 127 D N -2.377 118.012 120.400 -0.019 0.000 2.144 127 D HA -0.215 4.426 4.640 0.003 0.000 0.199 127 D C 1.713 178.146 176.300 0.221 0.000 0.984 127 D CA 1.462 55.519 54.000 0.095 0.000 0.834 127 D CB -0.226 40.617 40.800 0.072 0.000 0.955 127 D HN 0.522 nan 8.370 nan 0.000 0.465 128 Y N -0.495 119.916 120.300 0.184 0.000 2.200 128 Y HA -0.107 4.445 4.550 0.003 0.000 0.290 128 Y C 1.594 177.615 175.900 0.202 0.000 1.137 128 Y CA 1.380 59.586 58.100 0.176 0.000 1.163 128 Y CB -0.369 38.201 38.460 0.183 0.000 0.988 128 Y HN -0.019 nan 8.280 nan 0.000 0.518 129 F N 0.196 120.311 119.950 0.273 0.000 2.113 129 F HA -0.191 4.337 4.527 0.003 0.000 0.297 129 F C 2.646 178.607 175.800 0.269 0.000 1.103 129 F CA 1.846 60.030 58.000 0.307 0.000 1.248 129 F CB -1.066 38.309 39.000 0.625 0.000 0.999 129 F HN 0.084 nan 8.300 nan 0.000 0.475 130 Q N 0.547 120.664 119.800 0.528 0.000 2.061 130 Q HA -0.159 4.182 4.340 0.003 0.000 0.204 130 Q C 2.022 178.108 176.000 0.143 0.000 0.984 130 Q CA 1.950 57.971 55.803 0.363 0.000 0.846 130 Q CB -0.094 28.854 28.738 0.350 0.000 0.902 130 Q HN 0.283 nan 8.270 nan 0.000 0.421 131 R N -1.848 118.694 120.500 0.070 0.000 2.282 131 R HA 0.195 4.537 4.340 0.003 0.000 0.195 131 R C 1.367 177.608 176.300 -0.099 0.000 0.909 131 R CA 1.089 57.188 56.100 -0.001 0.000 1.039 131 R CB 0.597 30.910 30.300 0.022 0.000 1.015 131 R HN 0.220 nan 8.270 nan 0.000 0.513 132 T N 0.410 114.818 114.554 -0.244 0.000 3.151 132 T HA 0.188 4.540 4.350 0.003 0.000 0.239 132 T C 1.782 176.243 174.700 -0.399 0.000 0.979 132 T CA 0.119 61.982 62.100 -0.395 0.000 1.194 132 T CB 0.181 68.594 68.868 -0.758 0.000 0.982 132 T HN -0.045 nan 8.240 nan 0.000 0.428 133 L N 0.862 121.777 121.223 -0.514 0.000 2.049 133 L HA 0.163 4.505 4.340 0.003 0.000 0.203 133 L C 2.494 179.244 176.870 -0.201 0.000 1.074 133 L CA 0.949 55.545 54.840 -0.408 0.000 0.749 133 L CB -0.609 41.061 42.059 -0.649 0.000 0.907 133 L HN 0.176 nan 8.230 nan 0.000 0.439 134 L N -0.442 120.723 121.223 -0.096 0.000 2.042 134 L HA -0.105 4.237 4.340 0.003 0.000 0.210 134 L C -1.061 175.771 176.870 -0.065 0.000 1.076 134 L CA 0.800 55.621 54.840 -0.032 0.000 0.749 134 L CB -1.485 40.595 42.059 0.034 0.000 0.893 134 L HN 0.222 nan 8.230 nan 0.000 0.432 138 D N -0.280 120.038 120.400 -0.136 0.000 2.277 138 D HA 0.201 4.843 4.640 0.003 0.000 0.209 138 D C 0.930 177.096 176.300 -0.225 0.000 0.970 138 D CA 2.177 56.082 54.000 -0.158 0.000 0.874 138 D CB 0.678 41.385 40.800 -0.156 0.000 0.982 138 D HN 0.958 nan 8.370 nan 0.000 0.504 139 V N -2.577 117.158 119.914 -0.297 0.000 3.114 139 V HA 0.885 5.007 4.120 0.003 0.000 0.308 139 V C -1.401 174.544 176.094 -0.248 0.000 1.168 139 V CA -1.174 60.886 62.300 -0.400 0.000 1.015 139 V CB 2.042 33.268 31.823 -0.995 0.000 1.050 139 V HN 0.016 nan 8.190 nan 0.000 0.433 140 A N 1.733 124.454 122.820 -0.165 0.000 2.449 140 A HA 0.920 5.242 4.320 0.003 0.000 0.302 140 A C -1.129 176.465 177.584 0.016 0.000 1.048 140 A CA -0.685 51.325 52.037 -0.046 0.000 0.708 140 A CB 2.145 21.120 19.000 -0.042 0.000 1.274 140 A HN 1.621 nan 8.150 nan 0.000 0.410 141 V N 2.031 121.976 119.914 0.051 0.000 2.443 141 V HA 0.456 4.578 4.120 0.003 0.000 0.293 141 V C -1.206 174.873 176.094 -0.025 0.000 1.021 141 V CA -0.363 61.931 62.300 -0.010 0.000 0.848 141 V CB 1.554 33.381 31.823 0.006 0.000 0.998 141 V HN 0.930 nan 8.190 nan 0.000 0.424 142 D N 3.712 124.081 120.400 -0.053 0.000 2.462 142 D HA 0.499 5.141 4.640 0.003 0.000 0.245 142 D C -0.858 175.427 176.300 -0.025 0.000 1.122 142 D CA -0.220 53.813 54.000 0.056 0.000 0.864 142 D CB 0.861 41.837 40.800 0.294 0.000 1.098 142 D HN 0.258 nan 8.370 nan 0.000 0.541 143 F N 3.103 123.043 119.950 -0.017 0.000 2.427 143 F HA 0.349 4.878 4.527 0.004 0.000 0.352 143 F C 1.056 176.742 175.800 -0.189 0.000 1.100 143 F CA 0.020 57.990 58.000 -0.050 0.000 1.191 143 F CB 0.903 39.878 39.000 -0.041 0.000 1.128 143 F HN 0.302 nan 8.300 nan 0.000 0.533 144 H N 0.969 120.072 119.070 0.054 0.000 2.797 144 H HA 0.645 5.203 4.556 0.003 0.000 0.372 144 H C -0.844 174.458 175.328 -0.044 0.000 1.168 144 H CA -0.836 55.209 56.048 -0.005 0.000 1.163 144 H CB 2.369 32.092 29.762 -0.065 0.000 1.778 144 H HN 0.526 nan 8.280 nan 0.000 0.551 145 S N -0.797 114.967 115.700 0.105 0.000 2.720 145 S HA 0.268 4.740 4.470 0.003 0.000 0.287 145 S C 1.259 175.942 174.600 0.139 0.000 1.168 145 S CA -0.138 58.098 58.200 0.060 0.000 0.832 145 S CB 1.588 64.826 63.200 0.064 0.000 1.166 145 S HN 0.813 nan 8.310 nan 0.000 0.493 146 G N 0.092 109.032 108.800 0.233 0.000 2.432 146 G HA2 0.366 4.328 3.960 0.003 0.000 0.219 146 G HA3 0.366 4.328 3.960 0.003 0.000 0.219 146 G C 0.866 175.839 174.900 0.123 0.000 1.135 146 G CA 0.712 46.010 45.100 0.330 0.000 0.767 146 G HN 1.532 nan 8.290 nan 0.000 0.550 147 G N -0.645 108.173 108.800 0.029 0.000 2.698 147 G HA2 -0.217 3.745 3.960 0.003 0.000 0.225 147 G HA3 -0.217 3.745 3.960 0.003 0.000 0.225 147 G C 0.563 175.389 174.900 -0.122 0.000 1.345 147 G CA 0.239 45.318 45.100 -0.036 0.000 0.871 147 G HN 0.305 nan 8.290 nan 0.000 0.540 148 K N -0.434 119.905 120.400 -0.102 0.000 2.280 148 K HA -0.040 4.282 4.320 0.003 0.000 0.202 148 K C 2.596 179.120 176.600 -0.128 0.000 1.047 148 K CA 2.061 58.269 56.287 -0.130 0.000 0.942 148 K CB -0.162 32.316 32.500 -0.037 0.000 0.739 148 K HN 0.761 nan 8.250 nan 0.000 0.457 149 T N -2.362 112.131 114.554 -0.102 0.000 3.054 149 T HA 0.281 4.633 4.350 0.003 0.000 0.255 149 T C 0.428 175.049 174.700 -0.131 0.000 1.035 149 T CA -0.305 61.730 62.100 -0.108 0.000 0.941 149 T CB 0.198 69.025 68.868 -0.069 0.000 1.026 149 T HN -0.103 nan 8.240 nan 0.000 0.533 150 L N 0.561 121.722 121.223 -0.104 0.000 2.424 150 L HA 0.695 5.037 4.340 0.003 0.000 0.258 150 L C -1.778 175.029 176.870 -0.105 0.000 0.995 150 L CA -1.069 53.701 54.840 -0.117 0.000 0.821 150 L CB 2.530 44.524 42.059 -0.109 0.000 1.383 150 L HN 0.021 nan 8.230 nan 0.000 0.410 151 D N 0.595 120.907 120.400 -0.147 0.000 2.819 151 D HA 0.603 5.245 4.640 0.003 0.000 0.232 151 D C -1.642 174.541 176.300 -0.195 0.000 1.160 151 D CA -0.053 53.929 54.000 -0.031 0.000 0.858 151 D CB 2.099 42.996 40.800 0.162 0.000 1.610 151 D HN 0.109 nan 8.370 nan 0.000 0.481 152 F N 1.033 121.009 119.950 0.043 0.000 2.577 152 F HA 0.363 4.891 4.527 0.003 0.000 0.318 152 F C 0.370 176.186 175.800 0.027 0.000 1.065 152 F CA -1.129 56.899 58.000 0.047 0.000 0.929 152 F CB 1.731 40.742 39.000 0.019 0.000 1.237 152 F HN 0.087 nan 8.300 nan 0.000 0.468 153 V N 0.964 120.996 119.914 0.196 0.000 2.872 153 V HA 0.231 4.353 4.120 0.003 0.000 0.307 153 V C -2.408 173.775 176.094 0.148 0.000 1.072 153 V CA -1.442 60.879 62.300 0.035 0.000 1.148 153 V CB -0.053 31.479 31.823 -0.485 0.000 0.954 153 V HN 0.536 nan 8.190 nan 0.000 0.490 154 P HA 0.342 nan 4.420 nan 0.000 0.279 154 P C -0.941 176.513 177.300 0.257 0.000 1.318 154 P CA 0.096 63.293 63.100 0.161 0.000 0.819 154 P CB 0.022 31.841 31.700 0.198 0.000 0.927 155 F N 1.550 121.552 119.950 0.087 0.000 2.561 155 F HA 0.855 5.384 4.527 0.004 0.000 0.321 155 F C -0.802 174.935 175.800 -0.105 0.000 1.065 155 F CA -1.943 56.089 58.000 0.052 0.000 0.934 155 F CB 1.121 40.147 39.000 0.044 0.000 1.215 155 F HN 0.304 nan 8.300 nan 0.000 0.471 156 A N 1.605 124.479 122.820 0.091 0.000 2.312 156 A HA 0.896 5.218 4.320 0.003 0.000 0.326 156 A C -0.746 176.860 177.584 0.036 0.000 1.172 156 A CA -0.279 51.635 52.037 -0.205 0.000 0.821 156 A CB 0.519 19.280 19.000 -0.399 0.000 1.166 156 A HN 1.554 nan 8.150 nan 0.000 0.493 157 A N 0.823 123.603 122.820 -0.068 0.000 2.386 157 A HA 0.846 5.167 4.320 0.003 0.000 0.311 157 A C -0.146 177.281 177.584 -0.261 0.000 1.068 157 A CA 0.054 52.045 52.037 -0.077 0.000 0.743 157 A CB 1.321 20.337 19.000 0.027 0.000 1.258 157 A HN 2.236 nan 8.150 nan 0.000 0.429 158 A N 1.523 124.204 122.820 -0.232 0.000 2.374 158 A HA 0.766 5.088 4.320 0.003 0.000 0.317 158 A C -0.739 176.714 177.584 -0.218 0.000 1.094 158 A CA -0.534 51.364 52.037 -0.231 0.000 0.765 158 A CB 0.699 19.689 19.000 -0.017 0.000 1.268 158 A HN 0.970 nan 8.150 nan 0.000 0.438 159 H N 0.720 119.813 119.070 0.037 0.000 2.479 159 H HA 0.429 4.987 4.556 0.003 0.000 0.335 159 H C -0.270 175.075 175.328 0.029 0.000 1.142 159 H CA -0.812 55.250 56.048 0.022 0.000 1.234 159 H CB 1.334 31.096 29.762 0.000 0.000 1.503 159 H HN 0.428 nan 8.280 nan 0.000 0.510 160 I N 4.082 124.750 120.570 0.163 0.000 2.452 160 I HA 0.059 4.231 4.170 0.003 0.000 0.287 160 I C -0.145 176.012 176.117 0.067 0.000 1.079 160 I CA 0.404 61.753 61.300 0.082 0.000 1.387 160 I CB -0.403 37.628 38.000 0.051 0.000 1.404 160 I HN 0.371 nan 8.210 nan 0.000 0.522 161 L N 5.527 126.779 121.223 0.049 0.000 2.333 161 L HA 0.414 4.755 4.340 0.003 0.000 0.263 161 L C 1.357 178.236 176.870 0.015 0.000 1.014 161 L CA -0.809 54.049 54.840 0.030 0.000 0.820 161 L CB 1.864 43.946 42.059 0.040 0.000 1.352 161 L HN 0.388 nan 8.230 nan 0.000 0.421 162 E N 0.149 120.353 120.200 0.006 0.000 2.077 162 E HA -0.157 4.195 4.350 0.003 0.000 0.193 162 E C 0.165 176.768 176.600 0.004 0.000 0.989 162 E CA 1.057 57.459 56.400 0.003 0.000 0.800 162 E CB -0.025 29.674 29.700 -0.001 0.000 0.746 162 E HN 0.511 nan 8.360 nan 0.000 0.452 163 D N 1.328 121.732 120.400 0.006 0.000 2.383 163 D HA -0.020 4.622 4.640 0.003 0.000 0.245 163 D C 0.704 177.011 176.300 0.012 0.000 1.263 163 D CA -0.034 53.970 54.000 0.007 0.000 0.936 163 D CB 0.486 41.291 40.800 0.007 0.000 1.053 163 D HN -0.244 nan 8.370 nan 0.000 0.507 164 K N 2.629 123.033 120.400 0.007 0.000 2.288 164 K HA -0.022 4.299 4.320 0.003 0.000 0.201 164 K C 1.731 178.338 176.600 0.012 0.000 1.048 164 K CA 0.360 56.650 56.287 0.005 0.000 0.956 164 K CB -0.035 32.461 32.500 -0.006 0.000 0.746 164 K HN 0.309 nan 8.250 nan 0.000 0.461 165 V N 1.353 121.276 119.914 0.015 0.000 2.323 165 V HA -0.194 3.928 4.120 0.003 0.000 0.244 165 V C 2.272 178.389 176.094 0.039 0.000 1.041 165 V CA 1.148 63.462 62.300 0.024 0.000 1.025 165 V CB -0.439 31.395 31.823 0.018 0.000 0.656 165 V HN 0.129 nan 8.190 nan 0.000 0.451 166 L N 0.126 121.370 121.223 0.035 0.000 2.083 166 L HA -0.182 4.160 4.340 0.003 0.000 0.209 166 L C 2.474 179.383 176.870 0.065 0.000 1.083 166 L CA 2.110 56.977 54.840 0.045 0.000 0.752 166 L CB -0.830 41.247 42.059 0.030 0.000 0.899 166 L HN 0.413 nan 8.230 nan 0.000 0.433 167 Q N -0.795 119.039 119.800 0.056 0.000 2.096 167 Q HA -0.252 4.090 4.340 0.003 0.000 0.204 167 Q C 1.655 177.715 176.000 0.101 0.000 0.982 167 Q CA 2.155 57.999 55.803 0.069 0.000 0.850 167 Q CB -0.069 28.692 28.738 0.038 0.000 0.901 167 Q HN 0.542 nan 8.270 nan 0.000 0.422 168 D N -0.068 120.380 120.400 0.080 0.000 2.144 168 D HA -0.101 4.540 4.640 0.003 0.000 0.200 168 D C 1.673 178.081 176.300 0.181 0.000 0.978 168 D CA 1.245 55.313 54.000 0.114 0.000 0.833 168 D CB -0.212 40.627 40.800 0.064 0.000 0.961 168 D HN 0.409 nan 8.370 nan 0.000 0.470 169 A N 0.293 123.200 122.820 0.144 0.000 1.873 169 A HA -0.174 4.148 4.320 0.003 0.000 0.215 169 A C 2.524 180.217 177.584 0.183 0.000 1.186 169 A CA 1.247 53.386 52.037 0.169 0.000 0.616 169 A CB -0.938 18.144 19.000 0.137 0.000 0.823 169 A HN 0.344 nan 8.150 nan 0.000 0.442 170 C N -1.942 117.446 119.300 0.146 0.000 2.429 170 C HA -0.097 4.364 4.460 0.003 0.000 0.277 170 C C 2.422 177.464 174.990 0.087 0.000 1.262 170 C CA 0.985 60.068 59.018 0.109 0.000 1.733 170 C CB -1.696 26.091 27.740 0.079 0.000 2.010 170 C HN 0.677 nan 8.230 nan 0.000 0.483 171 F N 2.323 122.271 119.950 -0.005 0.000 2.095 171 F HA -0.107 4.421 4.527 0.002 0.000 0.298 171 F C 2.355 178.131 175.800 -0.039 0.000 1.104 171 F CA 1.620 59.606 58.000 -0.024 0.000 1.232 171 F CB -0.505 38.490 39.000 -0.009 0.000 0.987 171 F HN 0.155 nan 8.300 nan 0.000 0.475 172 A N 0.759 123.612 122.820 0.054 0.000 1.902 172 A HA 0.129 4.451 4.320 0.003 0.000 0.217 172 A C 1.806 179.173 177.584 -0.362 0.000 1.181 172 A CA 1.033 53.029 52.037 -0.068 0.000 0.623 172 A CB -1.559 17.537 19.000 0.160 0.000 0.818 172 A HN 0.497 nan 8.150 nan 0.000 0.443 176 A N 0.891 123.526 122.820 -0.308 0.000 1.908 176 A HA -0.167 4.155 4.320 0.003 0.000 0.218 176 A C 1.678 179.168 177.584 -0.157 0.000 1.181 176 A CA 1.529 53.401 52.037 -0.275 0.000 0.627 176 A CB -0.712 17.988 19.000 -0.502 0.000 0.818 176 A HN 0.373 nan 8.150 nan 0.000 0.445 177 F N 0.547 120.344 119.950 -0.256 0.000 2.120 177 F HA -0.227 4.301 4.527 0.002 0.000 0.300 177 F C 1.199 176.936 175.800 -0.106 0.000 1.095 177 F CA 1.933 59.835 58.000 -0.164 0.000 1.249 177 F CB -0.162 38.745 39.000 -0.155 0.000 0.995 177 F HN 0.540 nan 8.300 nan 0.000 0.480 178 N N -0.400 118.377 118.700 0.128 0.000 2.756 178 N HA -0.198 4.544 4.740 0.003 0.000 0.248 178 N C -0.264 175.318 175.510 0.120 0.000 1.062 178 N CA 0.062 53.141 53.050 0.049 0.000 0.696 178 N CB -1.129 37.334 38.487 -0.041 0.000 0.946 178 N HN 0.439 nan 8.380 nan 0.000 0.548 179 A N 0.750 123.741 122.820 0.285 0.000 2.327 179 A HA 0.395 4.717 4.320 0.003 0.000 0.255 179 A C -1.097 176.584 177.584 0.161 0.000 1.099 179 A CA -0.711 51.501 52.037 0.290 0.000 0.801 179 A CB 0.091 19.303 19.000 0.352 0.000 1.062 179 A HN 0.271 nan 8.150 nan 0.000 0.496 180 P HA -0.021 nan 4.420 nan 0.000 0.222 180 P C -0.657 176.576 177.300 -0.113 0.000 1.147 180 P CA 1.310 64.430 63.100 0.033 0.000 0.790 180 P CB -0.012 31.747 31.700 0.098 0.000 0.780 181 Y N -1.902 118.484 120.300 0.142 0.000 2.485 181 Y HA 0.537 5.089 4.550 0.004 0.000 0.345 181 Y C 0.414 176.395 175.900 0.134 0.000 0.998 181 Y CA -0.754 57.430 58.100 0.139 0.000 1.059 181 Y CB 1.720 40.294 38.460 0.190 0.000 1.234 181 Y HN -0.412 nan 8.280 nan 0.000 0.461 182 S N 1.769 117.593 115.700 0.206 0.000 2.521 182 S HA 0.782 5.254 4.470 0.003 0.000 0.295 182 S C -1.233 173.389 174.600 0.037 0.000 1.098 182 S CA -0.784 57.470 58.200 0.090 0.000 0.999 182 S CB 1.518 64.725 63.200 0.012 0.000 1.034 182 S HN 0.577 nan 8.310 nan 0.000 0.483 183 V N 1.491 121.389 119.914 -0.027 0.000 2.851 183 V HA 0.687 4.809 4.120 0.003 0.000 0.307 183 V C -1.295 174.777 176.094 -0.036 0.000 1.129 183 V CA -0.744 61.503 62.300 -0.088 0.000 0.932 183 V CB 1.768 33.391 31.823 -0.333 0.000 1.024 183 V HN 0.866 nan 8.190 nan 0.000 0.426 184 Q N 3.684 123.504 119.800 0.033 0.000 2.333 184 Q HA 0.821 5.162 4.340 0.003 0.000 0.268 184 Q C -1.466 174.558 176.000 0.040 0.000 1.007 184 Q CA -0.804 55.043 55.803 0.074 0.000 0.810 184 Q CB 1.914 30.763 28.738 0.185 0.000 1.264 184 Q HN 1.029 nan 8.270 nan 0.000 0.452 185 L N 1.222 122.480 121.223 0.058 0.000 2.424 185 L HA 0.617 4.959 4.340 0.003 0.000 0.258 185 L C -1.655 175.292 176.870 0.129 0.000 0.995 185 L CA -1.230 53.653 54.840 0.072 0.000 0.821 185 L CB 1.163 43.251 42.059 0.048 0.000 1.383 185 L HN 0.502 nan 8.230 nan 0.000 0.410 186 L N 1.792 123.062 121.223 0.078 0.000 2.360 186 L HA 0.474 4.816 4.340 0.003 0.000 0.276 186 L C 0.160 177.050 176.870 0.033 0.000 1.121 186 L CA 0.357 55.229 54.840 0.053 0.000 0.845 186 L CB 0.592 42.669 42.059 0.030 0.000 1.143 186 L HN 0.847 nan 8.230 nan 0.000 0.452 187 E N 4.132 124.310 120.200 -0.037 0.000 2.180 187 E HA 0.272 4.624 4.350 0.003 0.000 0.283 187 E C 0.978 177.545 176.600 -0.054 0.000 1.061 187 E CA 0.651 56.997 56.400 -0.090 0.000 0.861 187 E CB 0.774 30.296 29.700 -0.297 0.000 1.056 187 E HN 0.610 nan 8.360 nan 0.000 0.407 188 I N 3.572 124.131 120.570 -0.017 0.000 2.179 188 I HA -0.096 4.076 4.170 0.003 0.000 0.242 188 I C 1.299 177.408 176.117 -0.013 0.000 1.088 188 I CA 1.925 63.223 61.300 -0.004 0.000 1.357 188 I CB -0.307 37.701 38.000 0.014 0.000 1.051 188 I HN 0.563 nan 8.210 nan 0.000 0.409 189 D N 0.360 120.750 120.400 -0.016 0.000 3.139 189 D HA 0.231 4.873 4.640 0.003 0.000 0.268 189 D C 1.708 177.994 176.300 -0.024 0.000 1.322 189 D CA 0.802 54.796 54.000 -0.010 0.000 0.940 189 D CB 0.571 41.374 40.800 0.006 0.000 1.050 189 D HN 0.672 nan 8.370 nan 0.000 0.503 190 S N -0.531 115.145 115.700 -0.040 0.000 2.461 190 S HA -0.060 4.412 4.470 0.003 0.000 0.228 190 S C 0.897 175.484 174.600 -0.023 0.000 1.005 190 S CA 0.053 58.217 58.200 -0.060 0.000 0.942 190 S CB 0.273 63.423 63.200 -0.083 0.000 0.776 190 S HN 0.311 nan 8.310 nan 0.000 0.514 191 E N 1.650 121.849 120.200 -0.000 0.000 2.366 191 E HA 0.420 4.772 4.350 0.003 0.000 0.266 191 E C 0.738 177.368 176.600 0.050 0.000 1.015 191 E CA 0.604 57.017 56.400 0.022 0.000 0.906 191 E CB 0.117 29.829 29.700 0.021 0.000 0.979 191 E HN 0.605 nan 8.360 nan 0.000 0.443 195 D N 0.370 120.681 120.400 -0.150 0.000 2.133 195 D HA -0.144 4.497 4.640 0.003 0.000 0.195 195 D C 1.736 177.917 176.300 -0.198 0.000 0.997 195 D CA 2.443 56.349 54.000 -0.157 0.000 0.840 195 D CB -0.427 40.372 40.800 -0.002 0.000 0.947 195 D HN 0.490 nan 8.370 nan 0.000 0.452 196 T N 0.868 115.321 114.554 -0.167 0.000 2.746 196 T HA -0.104 4.247 4.350 0.003 0.000 0.267 196 T C 2.076 176.692 174.700 -0.140 0.000 1.039 196 T CA 1.486 63.509 62.100 -0.128 0.000 1.142 196 T CB -0.344 68.476 68.868 -0.079 0.000 0.866 196 T HN 0.226 nan 8.240 nan 0.000 0.444 197 A N 1.109 123.808 122.820 -0.202 0.000 1.908 197 A HA -0.094 4.228 4.320 0.003 0.000 0.218 197 A C 2.590 180.041 177.584 -0.222 0.000 1.181 197 A CA 1.689 53.615 52.037 -0.186 0.000 0.627 197 A CB -1.046 17.780 19.000 -0.289 0.000 0.818 197 A HN 0.377 nan 8.150 nan 0.000 0.445 198 V N -0.296 119.403 119.914 -0.360 0.000 2.283 198 V HA -0.228 3.893 4.120 0.003 0.000 0.243 198 V C 2.372 178.371 176.094 -0.159 0.000 1.039 198 V CA 2.193 64.319 62.300 -0.289 0.000 1.016 198 V CB -0.954 30.641 31.823 -0.380 0.000 0.650 198 V HN 0.631 nan 8.190 nan 0.000 0.449 199 E N 0.502 120.624 120.200 -0.130 0.000 2.110 199 E HA -0.152 4.200 4.350 0.003 0.000 0.193 199 E C 1.259 177.828 176.600 -0.052 0.000 0.988 199 E CA 0.866 57.227 56.400 -0.065 0.000 0.804 199 E CB -0.058 29.623 29.700 -0.033 0.000 0.745 199 E HN 0.853 nan 8.360 nan 0.000 0.458 203 K N 0.658 121.027 120.400 -0.051 0.000 2.207 203 K HA 0.639 4.961 4.320 0.003 0.000 0.255 203 K C -0.031 176.535 176.600 -0.057 0.000 0.941 203 K CA -0.819 55.427 56.287 -0.069 0.000 0.825 203 K CB 3.082 35.521 32.500 -0.101 0.000 1.119 203 K HN -0.058 nan 8.250 nan 0.000 0.430 204 V N 3.769 123.652 119.914 -0.051 0.000 2.585 204 V HA 0.036 4.157 4.120 0.003 0.000 0.296 204 V C -0.215 175.863 176.094 -0.026 0.000 1.035 204 V CA -0.077 62.225 62.300 0.002 0.000 1.084 204 V CB 0.446 32.322 31.823 0.089 0.000 0.953 204 V HN 0.518 nan 8.190 nan 0.000 0.483 205 L N 6.532 127.758 121.223 0.005 0.000 2.362 205 L HA 0.718 5.060 4.340 0.003 0.000 0.275 205 L C -0.650 176.219 176.870 -0.003 0.000 0.998 205 L CA -0.036 54.794 54.840 -0.016 0.000 0.820 205 L CB 1.995 44.032 42.059 -0.037 0.000 1.270 205 L HN 0.396 nan 8.230 nan 0.000 0.415 206 V N 4.209 124.119 119.914 -0.007 0.000 2.417 206 V HA 0.666 4.787 4.120 0.003 0.000 0.291 206 V C 0.002 175.976 176.094 -0.199 0.000 1.024 206 V CA -0.248 61.996 62.300 -0.093 0.000 0.861 206 V CB 1.641 33.461 31.823 -0.006 0.000 0.985 206 V HN 0.901 nan 8.190 nan 0.000 0.436 207 T N 3.166 117.554 114.554 -0.277 0.000 2.883 207 T HA 0.815 5.167 4.350 0.003 0.000 0.296 207 T C -0.436 174.032 174.700 -0.386 0.000 1.117 207 T CA 0.060 62.003 62.100 -0.262 0.000 1.006 207 T CB 2.000 70.804 68.868 -0.107 0.000 1.191 207 T HN 0.961 nan 8.240 nan 0.000 0.508 208 T N 0.302 114.652 114.554 -0.341 0.000 2.865 208 T HA 0.760 5.112 4.350 0.003 0.000 0.294 208 T C -1.633 172.780 174.700 -0.479 0.000 1.119 208 T CA -0.839 60.997 62.100 -0.439 0.000 1.007 208 T CB 2.082 70.705 68.868 -0.407 0.000 1.225 208 T HN 0.425 nan 8.240 nan 0.000 0.515 209 E N 1.413 121.087 120.200 -0.875 0.000 2.373 209 E HA 0.328 4.680 4.350 0.003 0.000 0.251 209 E C -0.274 175.993 176.600 -0.555 0.000 0.923 209 E CA -0.317 55.564 56.400 -0.865 0.000 0.798 209 E CB 1.657 30.384 29.700 -1.622 0.000 1.303 209 E HN 0.631 nan 8.360 nan 0.000 0.412 210 L N 1.027 122.141 121.223 -0.181 0.000 2.769 210 L HA 0.375 4.717 4.340 0.003 0.000 0.240 210 L C 1.007 177.911 176.870 0.056 0.000 1.163 210 L CA 0.044 54.874 54.840 -0.017 0.000 0.962 210 L CB 0.287 42.407 42.059 0.102 0.000 1.258 210 L HN 0.674 nan 8.230 nan 0.000 0.513 211 G N -0.715 108.129 108.800 0.072 0.000 2.451 211 G HA2 0.376 4.338 3.960 0.003 0.000 0.083 211 G HA3 0.376 4.338 3.960 0.003 0.000 0.083 211 G C -0.344 174.638 174.900 0.135 0.000 1.107 211 G CA 0.009 45.182 45.100 0.121 0.000 1.117 211 G HN 0.369 nan 8.290 nan 0.000 0.454 212 G N -2.635 106.196 108.800 0.053 0.000 2.350 212 G HA2 0.599 4.560 3.960 0.003 0.000 0.276 212 G HA3 0.599 4.560 3.960 0.003 0.000 0.276 212 G C 1.153 175.876 174.900 -0.294 0.000 1.313 212 G CA 1.481 46.553 45.100 -0.046 0.000 0.903 212 G HN 2.643 nan 8.290 nan 0.000 0.490 213 G N -1.070 107.319 108.800 -0.684 0.000 2.148 213 G HA2 0.456 4.418 3.960 0.003 0.000 0.254 213 G HA3 0.456 4.418 3.960 0.003 0.000 0.254 213 G C 2.010 176.537 174.900 -0.622 0.000 0.981 213 G CA 0.943 45.108 45.100 -1.559 0.000 0.670 213 G HN 3.055 nan 8.290 nan 0.000 0.528 217 T N -1.174 113.413 114.554 0.054 0.000 2.949 217 T HA 0.829 5.181 4.350 0.003 0.000 0.287 217 T C 1.539 176.264 174.700 0.042 0.000 1.034 217 T CA -0.404 61.724 62.100 0.047 0.000 1.018 217 T CB 1.175 70.079 68.868 0.059 0.000 1.135 217 T HN 1.628 nan 8.240 nan 0.000 0.532 218 A N 0.721 123.561 122.820 0.034 0.000 1.940 218 A HA -0.081 4.241 4.320 0.003 0.000 0.219 218 A C 2.422 180.026 177.584 0.034 0.000 1.176 218 A CA 1.970 54.024 52.037 0.028 0.000 0.631 218 A CB -0.961 18.052 19.000 0.022 0.000 0.814 218 A HN 0.973 nan 8.150 nan 0.000 0.446 219 R N 0.368 120.894 120.500 0.044 0.000 2.083 219 R HA -0.159 4.183 4.340 0.003 0.000 0.237 219 R C 2.458 178.797 176.300 0.065 0.000 1.137 219 R CA 2.376 58.508 56.100 0.053 0.000 0.951 219 R CB -0.362 29.975 30.300 0.063 0.000 0.851 219 R HN 0.632 nan 8.270 nan 0.000 0.434 220 S N 0.191 115.935 115.700 0.073 0.000 2.387 220 S HA -0.038 4.434 4.470 0.003 0.000 0.226 220 S C 1.635 176.280 174.600 0.076 0.000 1.026 220 S CA 0.876 59.129 58.200 0.088 0.000 0.972 220 S CB -0.382 62.874 63.200 0.093 0.000 0.814 220 S HN 0.373 nan 8.310 nan 0.000 0.477 221 N N 2.914 121.645 118.700 0.051 0.000 2.104 221 N HA 0.027 4.768 4.740 0.003 0.000 0.190 221 N C 1.936 177.456 175.510 0.017 0.000 1.024 221 N CA 1.588 54.653 53.050 0.025 0.000 0.853 221 N CB -0.925 37.571 38.487 0.016 0.000 1.008 221 N HN 0.644 nan 8.380 nan 0.000 0.424 222 A N 0.922 123.756 122.820 0.023 0.000 1.969 222 A HA 0.001 4.323 4.320 0.003 0.000 0.218 222 A C 2.323 179.913 177.584 0.010 0.000 1.169 222 A CA 0.634 52.677 52.037 0.009 0.000 0.635 222 A CB -0.541 18.465 19.000 0.010 0.000 0.810 222 A HN 0.197 nan 8.150 nan 0.000 0.445 223 I N -0.154 120.446 120.570 0.050 0.000 2.226 223 I HA -0.301 3.871 4.170 0.003 0.000 0.245 223 I C 2.950 179.120 176.117 0.088 0.000 1.100 223 I CA 1.120 62.468 61.300 0.081 0.000 1.374 223 I CB -0.280 37.817 38.000 0.161 0.000 1.057 223 I HN 0.355 nan 8.210 nan 0.000 0.413 224 A N 0.732 123.641 122.820 0.148 0.000 1.902 224 A HA -0.210 4.111 4.320 0.003 0.000 0.217 224 A C 2.320 179.949 177.584 0.074 0.000 1.181 224 A CA 1.599 53.782 52.037 0.243 0.000 0.623 224 A CB -0.411 18.619 19.000 0.050 0.000 0.818 224 A HN 0.318 nan 8.150 nan 0.000 0.443 225 K N -0.277 120.111 120.400 -0.020 0.000 2.057 225 K HA -0.145 4.177 4.320 0.003 0.000 0.206 225 K C 2.253 178.792 176.600 -0.101 0.000 1.050 225 K CA 1.535 57.793 56.287 -0.049 0.000 0.935 225 K CB -0.155 32.318 32.500 -0.045 0.000 0.715 225 K HN 0.537 nan 8.250 nan 0.000 0.439 226 K N 0.827 121.141 120.400 -0.142 0.000 2.025 226 K HA -0.126 4.196 4.320 0.003 0.000 0.207 226 K C 2.203 178.575 176.600 -0.379 0.000 1.049 226 K CA 1.677 57.847 56.287 -0.196 0.000 0.933 226 K CB -0.338 32.068 32.500 -0.156 0.000 0.714 226 K HN 0.189 nan 8.250 nan 0.000 0.438 227 G N 1.933 110.300 108.800 -0.722 0.000 2.440 227 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 227 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 227 G C 1.445 175.793 174.900 -0.920 0.000 1.154 227 G CA 0.924 44.981 45.100 -1.739 0.000 0.767 227 G HN 0.323 nan 8.290 nan 0.000 0.552 228 L N 0.583 121.607 121.223 -0.332 0.000 2.017 228 L HA 0.090 4.432 4.340 0.003 0.000 0.208 228 L C 2.736 179.591 176.870 -0.026 0.000 1.073 228 L CA 2.256 57.123 54.840 0.045 0.000 0.745 228 L CB -0.708 41.486 42.059 0.225 0.000 0.894 228 L HN 0.256 nan 8.230 nan 0.000 0.432 229 R N -0.712 119.741 120.500 -0.077 0.000 2.073 229 R HA -0.180 4.161 4.340 0.003 0.000 0.234 229 R C 2.120 178.366 176.300 -0.089 0.000 1.134 229 R CA 1.653 57.716 56.100 -0.061 0.000 0.952 229 R CB -0.252 30.009 30.300 -0.064 0.000 0.850 229 R HN 0.441 nan 8.270 nan 0.000 0.433 230 N N 0.451 119.057 118.700 -0.157 0.000 2.036 230 N HA -0.184 4.558 4.740 0.003 0.000 0.195 230 N C 1.864 177.276 175.510 -0.163 0.000 1.037 230 N CA 1.981 54.935 53.050 -0.161 0.000 0.855 230 N CB -0.578 37.779 38.487 -0.217 0.000 1.033 230 N HN 0.325 nan 8.380 nan 0.000 0.423 231 V N -0.868 118.929 119.914 -0.196 0.000 2.427 231 V HA -0.077 4.045 4.120 0.003 0.000 0.248 231 V C 2.184 178.100 176.094 -0.297 0.000 1.051 231 V CA 1.248 63.347 62.300 -0.336 0.000 1.048 231 V CB -0.938 30.736 31.823 -0.247 0.000 0.666 231 V HN 0.163 nan 8.190 nan 0.000 0.456 232 L N -0.447 120.760 121.223 -0.026 0.000 2.131 232 L HA -0.084 4.257 4.340 0.003 0.000 0.210 232 L C 2.652 179.557 176.870 0.058 0.000 1.092 232 L CA 1.801 56.705 54.840 0.105 0.000 0.759 232 L CB -0.493 41.629 42.059 0.104 0.000 0.903 232 L HN 0.288 nan 8.230 nan 0.000 0.435 233 I N -0.893 119.674 120.570 -0.005 0.000 2.202 233 I HA -0.321 3.851 4.170 0.003 0.000 0.242 233 I C 2.601 178.713 176.117 -0.009 0.000 1.091 233 I CA 1.284 62.581 61.300 -0.005 0.000 1.368 233 I CB -0.406 37.582 38.000 -0.020 0.000 1.058 233 I HN 0.266 nan 8.210 nan 0.000 0.410 234 H N 0.954 119.916 119.070 -0.181 0.000 2.353 234 H HA -0.213 4.344 4.556 0.002 0.000 0.298 234 H C 1.639 176.897 175.328 -0.117 0.000 1.103 234 H CA 1.966 57.878 56.048 -0.226 0.000 1.293 234 H CB -0.068 29.440 29.762 -0.424 0.000 1.372 234 H HN 0.197 nan 8.280 nan 0.000 0.501 235 F N -0.363 119.608 119.950 0.035 0.000 2.811 235 F HA 0.232 4.761 4.527 0.003 0.000 0.301 235 F C 2.114 177.891 175.800 -0.039 0.000 1.151 235 F CA 0.727 58.715 58.000 -0.020 0.000 1.412 235 F CB -0.314 38.708 39.000 0.037 0.000 1.113 235 F HN 0.412 nan 8.300 nan 0.000 0.579 236 G N 0.400 109.264 108.800 0.107 0.000 2.148 236 G HA2 -0.315 3.647 3.960 0.003 0.000 0.254 236 G HA3 -0.315 3.647 3.960 0.003 0.000 0.254 236 G C 1.138 176.074 174.900 0.060 0.000 0.981 236 G CA 0.625 45.757 45.100 0.053 0.000 0.670 236 G HN 0.442 nan 8.290 nan 0.000 0.528 237 I N -0.627 119.999 120.570 0.093 0.000 2.585 237 I HA 0.268 4.439 4.170 0.003 0.000 0.254 237 I C 1.473 177.617 176.117 0.046 0.000 1.129 237 I CA 0.631 61.972 61.300 0.070 0.000 1.455 237 I CB -0.058 37.999 38.000 0.095 0.000 1.111 237 I HN 0.094 nan 8.210 nan 0.000 0.433 238 L N 0.286 121.537 121.223 0.046 0.000 2.334 238 L HA 0.428 4.770 4.340 0.003 0.000 0.270 238 L C -0.775 176.103 176.870 0.014 0.000 1.018 238 L CA -0.694 54.160 54.840 0.024 0.000 0.811 238 L CB 1.574 43.646 42.059 0.021 0.000 1.271 238 L HN 0.026 nan 8.230 nan 0.000 0.443 239 Q N -0.085 119.718 119.800 0.005 0.000 2.359 239 Q HA 0.867 5.209 4.340 0.003 0.000 0.275 239 Q C -0.208 175.788 176.000 -0.006 0.000 1.082 239 Q CA -0.282 55.520 55.803 -0.001 0.000 0.849 239 Q CB 2.314 31.051 28.738 -0.002 0.000 1.377 239 Q HN 0.813 nan 8.270 nan 0.000 0.452 240 G N 0.008 108.802 108.800 -0.009 0.000 2.334 240 G HA2 0.065 4.027 3.960 0.003 0.000 0.315 240 G HA3 0.065 4.027 3.960 0.003 0.000 0.315 240 G C -1.397 173.494 174.900 -0.015 0.000 1.284 240 G CA -0.916 44.177 45.100 -0.012 0.000 0.985 240 G HN 0.364 nan 8.290 nan 0.000 0.504 244 I N 2.190 122.734 120.570 -0.043 0.000 2.410 244 I HA 0.457 4.628 4.170 0.003 0.000 0.286 244 I C -0.695 175.403 176.117 -0.032 0.000 1.009 244 I CA -0.481 60.795 61.300 -0.040 0.000 1.111 244 I CB 1.333 39.313 38.000 -0.034 0.000 1.262 244 I HN 0.489 nan 8.210 nan 0.000 0.443 245 D N 6.627 127.008 120.400 -0.031 0.000 2.497 245 D HA 0.459 5.101 4.640 0.003 0.000 0.243 245 D C -2.509 173.774 176.300 -0.029 0.000 1.039 245 D CA -1.334 52.651 54.000 -0.026 0.000 1.052 245 D CB 1.651 42.438 40.800 -0.022 0.000 1.344 245 D HN 0.130 nan 8.370 nan 0.000 0.553 246 P HA 0.082 nan 4.420 nan 0.000 0.267 246 P C -0.763 176.502 177.300 -0.058 0.000 1.200 246 P CA 0.137 63.212 63.100 -0.041 0.000 0.772 246 P CB 0.582 32.256 31.700 -0.043 0.000 0.855 247 S N 1.324 116.984 115.700 -0.066 0.000 2.536 247 S HA 0.466 4.938 4.470 0.003 0.000 0.287 247 S C -0.995 173.535 174.600 -0.115 0.000 1.101 247 S CA -0.706 57.440 58.200 -0.091 0.000 0.950 247 S CB 0.834 64.009 63.200 -0.041 0.000 1.056 247 S HN 0.079 nan 8.310 nan 0.000 0.481 248 V N 4.318 124.098 119.914 -0.224 0.000 2.383 248 V HA 0.379 4.501 4.120 0.003 0.000 0.275 248 V C 0.367 176.454 176.094 -0.011 0.000 1.036 248 V CA -0.299 61.896 62.300 -0.175 0.000 0.889 248 V CB 1.350 32.944 31.823 -0.382 0.000 0.985 248 V HN 0.950 nan 8.190 nan 0.000 0.459 249 T N 7.184 121.759 114.554 0.035 0.000 2.806 249 T HA 0.512 4.864 4.350 0.003 0.000 0.290 249 T C -0.095 174.660 174.700 0.090 0.000 0.966 249 T CA -0.178 61.965 62.100 0.072 0.000 1.060 249 T CB 0.478 69.388 68.868 0.070 0.000 0.927 249 T HN 0.339 nan 8.240 nan 0.000 0.485 250 L N 3.514 124.788 121.223 0.084 0.000 2.292 250 L HA 0.366 4.708 4.340 0.003 0.000 0.284 250 L C 0.729 177.612 176.870 0.022 0.000 1.065 250 L CA -1.050 53.822 54.840 0.052 0.000 0.806 250 L CB 0.826 42.882 42.059 -0.004 0.000 1.175 250 L HN 0.546 nan 8.230 nan 0.000 0.431 254 D N 0.061 120.513 120.400 0.087 0.000 2.338 254 D HA 0.276 4.917 4.640 0.003 0.000 0.239 254 D C 1.327 177.674 176.300 0.078 0.000 1.095 254 D CA 0.547 54.604 54.000 0.096 0.000 0.888 254 D CB -0.553 40.337 40.800 0.149 0.000 0.899 254 D HN 0.882 nan 8.370 nan 0.000 0.525 255 G N -0.336 108.501 108.800 0.061 0.000 2.205 255 G HA2 -0.327 3.635 3.960 0.003 0.000 0.269 255 G HA3 -0.327 3.635 3.960 0.003 0.000 0.269 255 G C 0.048 174.963 174.900 0.026 0.000 0.977 255 G CA 0.599 45.730 45.100 0.053 0.000 0.652 255 G HN 0.576 nan 8.290 nan 0.000 0.539 256 D N -0.995 119.395 120.400 -0.016 0.000 2.440 256 D HA 0.627 5.268 4.640 0.003 0.000 0.258 256 D C 0.095 176.171 176.300 -0.372 0.000 1.092 256 D CA -0.141 53.758 54.000 -0.169 0.000 1.016 256 D CB 1.740 42.415 40.800 -0.210 0.000 1.141 256 D HN 0.272 nan 8.370 nan 0.000 0.552 257 c N 1.882 120.146 118.600 -0.560 0.000 2.455 257 c HA 0.541 5.113 4.570 0.003 0.000 0.320 257 c C 0.011 173.604 174.090 -0.830 0.000 1.226 257 c CA -0.473 55.455 56.329 -0.668 0.000 1.569 257 c CB -0.597 41.398 42.510 -0.857 0.000 2.200 257 c HN 0.645 nan 8.230 nan 0.000 0.491 258 Y N 2.944 123.149 120.300 -0.158 0.000 2.426 258 Y HA 0.413 4.965 4.550 0.003 0.000 0.249 258 Y C 0.732 176.621 175.900 -0.018 0.000 1.103 258 Y CA -0.046 58.050 58.100 -0.006 0.000 1.256 258 Y CB 0.206 38.684 38.460 0.029 0.000 1.208 258 Y HN 0.460 nan 8.280 nan 0.000 0.519 259 L N 1.097 122.265 121.223 -0.091 0.000 2.719 259 L HA 0.323 4.665 4.340 0.003 0.000 0.236 259 L C -1.177 175.499 176.870 -0.324 0.000 1.221 259 L CA -0.318 54.467 54.840 -0.092 0.000 1.048 259 L CB -0.189 41.841 42.059 -0.049 0.000 1.364 259 L HN -0.031 nan 8.230 nan 0.000 0.447 260 F N 0.222 120.097 119.950 -0.124 0.000 2.443 260 F HA 0.166 4.694 4.527 0.003 0.000 0.353 260 F C 1.273 176.889 175.800 -0.306 0.000 1.101 260 F CA 0.311 58.205 58.000 -0.176 0.000 1.226 260 F CB 1.329 40.274 39.000 -0.092 0.000 1.140 260 F HN 0.139 nan 8.300 nan 0.000 0.557 261 S N 1.838 117.436 115.700 -0.169 0.000 2.548 261 S HA 0.125 4.597 4.470 0.003 0.000 0.277 261 S C 0.630 175.250 174.600 0.034 0.000 1.315 261 S CA -0.432 57.647 58.200 -0.202 0.000 1.050 261 S CB 0.378 63.478 63.200 -0.167 0.000 0.918 261 S HN 0.718 nan 8.310 nan 0.000 0.497 262 E N 2.622 122.915 120.200 0.154 0.000 2.501 262 E HA 0.160 4.512 4.350 0.003 0.000 0.200 262 E C -0.548 175.824 176.600 -0.379 0.000 1.016 262 E CA 0.015 56.369 56.400 -0.078 0.000 0.921 262 E CB 0.253 29.902 29.700 -0.086 0.000 1.034 262 E HN 0.606 nan 8.360 nan 0.000 0.468 263 H N 0.165 119.292 119.070 0.095 0.000 2.974 263 H HA 0.185 4.743 4.556 0.003 0.000 0.366 263 H C -0.960 174.399 175.328 0.050 0.000 1.155 263 H CA -0.789 55.305 56.048 0.077 0.000 1.186 263 H CB 1.698 31.524 29.762 0.107 0.000 1.799 263 H HN 0.004 nan 8.280 nan 0.000 0.541 264 D N 1.197 121.689 120.400 0.153 0.000 2.304 264 D HA 0.461 5.103 4.640 0.003 0.000 0.250 264 D C 0.873 177.256 176.300 0.138 0.000 1.107 264 D CA 0.352 54.415 54.000 0.106 0.000 0.885 264 D CB 2.161 43.007 40.800 0.077 0.000 1.192 264 D HN 0.822 nan 8.370 nan 0.000 0.436 265 G N 0.171 109.049 108.800 0.130 0.000 2.348 265 G HA2 0.272 4.234 3.960 0.003 0.000 0.296 265 G HA3 0.272 4.234 3.960 0.003 0.000 0.296 265 G C -1.687 173.325 174.900 0.187 0.000 1.258 265 G CA -0.873 44.321 45.100 0.156 0.000 0.868 265 G HN 0.385 nan 8.290 nan 0.000 0.488 266 L N 1.009 122.369 121.223 0.229 0.000 2.361 266 L HA 0.702 5.044 4.340 0.003 0.000 0.278 266 L C -0.660 176.422 176.870 0.354 0.000 1.113 266 L CA -0.746 54.249 54.840 0.259 0.000 0.849 266 L CB 0.245 42.440 42.059 0.227 0.000 1.155 266 L HN 0.405 nan 8.230 nan 0.000 0.452 267 F N 5.335 125.379 119.950 0.155 0.000 2.411 267 F HA 0.361 4.890 4.527 0.003 0.000 0.355 267 F C 0.114 176.012 175.800 0.163 0.000 1.117 267 F CA -0.382 57.704 58.000 0.142 0.000 1.139 267 F CB 0.623 39.701 39.000 0.129 0.000 1.120 267 F HN 0.639 nan 8.300 nan 0.000 0.493 268 E N 7.816 127.828 120.200 -0.314 0.000 2.141 268 E HA 0.283 4.635 4.350 0.003 0.000 0.259 268 E C -0.740 175.518 176.600 -0.571 0.000 0.883 268 E CA -0.618 55.620 56.400 -0.269 0.000 0.744 268 E CB 1.065 30.841 29.700 0.127 0.000 1.150 268 E HN 0.820 nan 8.360 nan 0.000 0.420 272 D N 2.508 122.930 120.400 0.037 0.000 2.440 272 D HA 0.576 5.218 4.640 0.003 0.000 0.258 272 D C 0.110 176.445 176.300 0.057 0.000 1.092 272 D CA -0.492 53.537 54.000 0.048 0.000 1.016 272 D CB 1.644 42.474 40.800 0.049 0.000 1.141 272 D HN 0.546 nan 8.370 nan 0.000 0.552 273 L N 0.690 121.952 121.223 0.065 0.000 2.578 273 L HA 0.139 4.481 4.340 0.003 0.000 0.279 273 L C 1.658 178.573 176.870 0.074 0.000 1.227 273 L CA 0.811 55.688 54.840 0.061 0.000 0.900 273 L CB -0.110 41.992 42.059 0.071 0.000 1.144 273 L HN 0.840 nan 8.230 nan 0.000 0.496 274 G N 2.080 110.915 108.800 0.059 0.000 2.225 274 G HA2 -0.237 3.725 3.960 0.003 0.000 0.254 274 G HA3 -0.237 3.725 3.960 0.003 0.000 0.254 274 G C 0.230 175.201 174.900 0.120 0.000 0.988 274 G CA -0.089 45.083 45.100 0.119 0.000 0.625 274 G HN 0.619 nan 8.290 nan 0.000 0.527 275 E N 2.045 122.295 120.200 0.084 0.000 2.349 275 E HA 0.441 4.792 4.350 0.003 0.000 0.265 275 E C -2.182 174.455 176.600 0.062 0.000 1.064 275 E CA -1.689 54.754 56.400 0.071 0.000 0.886 275 E CB 1.305 31.039 29.700 0.057 0.000 1.036 275 E HN 0.237 nan 8.360 nan 0.000 0.413 276 P HA 0.062 nan 4.420 nan 0.000 0.277 276 P C -0.871 176.451 177.300 0.038 0.000 1.240 276 P CA -0.286 62.843 63.100 0.048 0.000 0.798 276 P CB 0.874 32.601 31.700 0.045 0.000 0.979 277 V N -1.024 118.911 119.914 0.035 0.000 2.971 277 V HA 0.516 4.638 4.120 0.003 0.000 0.309 277 V C -0.769 175.339 176.094 0.024 0.000 1.130 277 V CA -0.915 61.402 62.300 0.028 0.000 0.964 277 V CB 2.172 34.013 31.823 0.030 0.000 1.029 277 V HN 0.325 nan 8.190 nan 0.000 0.427 278 Q N 1.312 121.124 119.800 0.019 0.000 2.214 278 Q HA 0.406 4.748 4.340 0.003 0.000 0.251 278 Q C -0.104 175.904 176.000 0.013 0.000 0.936 278 Q CA -0.454 55.358 55.803 0.015 0.000 0.894 278 Q CB 1.924 30.669 28.738 0.012 0.000 1.252 278 Q HN 1.014 nan 8.270 nan 0.000 0.448 279 E N -0.139 120.066 120.200 0.009 0.000 2.608 279 E HA 0.027 4.379 4.350 0.003 0.000 0.259 279 E C 0.530 177.133 176.600 0.005 0.000 0.951 279 E CA 1.115 57.518 56.400 0.005 0.000 0.945 279 E CB 0.026 29.726 29.700 -0.000 0.000 0.916 279 E HN 0.809 nan 8.360 nan 0.000 0.477 280 G N 4.040 112.844 108.800 0.006 0.000 2.234 280 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 280 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 280 G C -0.071 174.830 174.900 0.002 0.000 0.987 280 G CA 0.251 45.353 45.100 0.002 0.000 0.625 280 G HN 0.667 nan 8.290 nan 0.000 0.532 281 D N 0.315 120.719 120.400 0.007 0.000 2.423 281 D HA 0.357 4.999 4.640 0.003 0.000 0.238 281 D C 0.788 177.093 176.300 0.009 0.000 1.142 281 D CA -0.362 53.642 54.000 0.007 0.000 0.884 281 D CB 0.821 41.629 40.800 0.012 0.000 1.199 281 D HN 0.218 nan 8.370 nan 0.000 0.438 282 L N 3.013 124.236 121.223 0.001 0.000 2.477 282 L HA -0.026 4.315 4.340 0.003 0.000 0.272 282 L C 0.775 177.653 176.870 0.012 0.000 1.157 282 L CA 0.399 55.237 54.840 -0.002 0.000 0.889 282 L CB 0.914 42.961 42.059 -0.020 0.000 1.158 282 L HN 0.282 nan 8.230 nan 0.000 0.473 283 V N 4.453 124.388 119.914 0.034 0.000 2.922 283 V HA 0.478 4.600 4.120 0.003 0.000 0.242 283 V C 0.635 176.739 176.094 0.016 0.000 1.094 283 V CA 0.833 63.158 62.300 0.041 0.000 1.106 283 V CB -0.005 31.861 31.823 0.073 0.000 0.799 283 V HN 0.896 nan 8.190 nan 0.000 0.474 284 A N -0.275 122.565 122.820 0.033 0.000 2.604 284 A HA 0.789 5.111 4.320 0.003 0.000 0.295 284 A C -0.848 176.730 177.584 -0.009 0.000 1.067 284 A CA -0.662 51.344 52.037 -0.052 0.000 0.683 284 A CB 1.548 20.539 19.000 -0.015 0.000 1.281 284 A HN 0.188 nan 8.150 nan 0.000 0.407 285 R N 0.045 120.471 120.500 -0.123 0.000 2.711 285 R HA 0.688 5.030 4.340 0.003 0.000 0.284 285 R C -1.443 174.792 176.300 -0.108 0.000 0.968 285 R CA -0.724 55.269 56.100 -0.179 0.000 0.924 285 R CB 2.329 32.411 30.300 -0.365 0.000 1.162 285 R HN 0.462 nan 8.270 nan 0.000 0.465 286 V N 2.601 122.453 119.914 -0.103 0.000 2.378 286 V HA 0.337 4.458 4.120 0.003 0.000 0.288 286 V C -0.895 175.099 176.094 -0.166 0.000 1.016 286 V CA -0.839 61.470 62.300 0.016 0.000 0.840 286 V CB 0.947 32.883 31.823 0.189 0.000 0.994 286 V HN 0.644 nan 8.190 nan 0.000 0.431 287 W N 2.002 123.320 121.300 0.030 0.000 2.449 287 W HA 0.534 5.196 4.660 0.003 0.000 0.331 287 W C 0.984 177.513 176.519 0.018 0.000 1.119 287 W CA -0.351 56.997 57.345 0.004 0.000 1.240 287 W CB 1.318 30.778 29.460 0.001 0.000 1.251 287 W HN 0.530 nan 8.180 nan 0.000 0.576 288 S N 3.785 119.635 115.700 0.249 0.000 2.544 288 S HA 0.035 4.507 4.470 0.003 0.000 0.290 288 S C -0.780 173.915 174.600 0.157 0.000 1.276 288 S CA -0.865 57.429 58.200 0.157 0.000 1.075 288 S CB 0.536 63.809 63.200 0.122 0.000 0.849 288 S HN 0.364 nan 8.310 nan 0.000 0.494 289 P HA 0.122 nan 4.420 nan 0.000 0.249 289 P C -0.100 177.243 177.300 0.072 0.000 1.229 289 P CA 0.521 63.680 63.100 0.099 0.000 0.788 289 P CB 0.000 31.756 31.700 0.093 0.000 1.072 290 D N -1.185 119.256 120.400 0.070 0.000 2.538 290 D HA 0.063 4.705 4.640 0.003 0.000 0.241 290 D C 0.632 176.960 176.300 0.046 0.000 1.297 290 D CA -0.266 53.765 54.000 0.052 0.000 0.804 290 D CB 0.252 41.081 40.800 0.047 0.000 1.122 290 D HN 0.212 nan 8.370 nan 0.000 0.519 291 R N -1.062 119.471 120.500 0.055 0.000 2.733 291 R HA 0.632 4.974 4.340 0.003 0.000 0.272 291 R C -1.066 175.269 176.300 0.058 0.000 1.029 291 R CA -0.761 55.367 56.100 0.048 0.000 0.888 291 R CB 0.435 30.761 30.300 0.044 0.000 1.251 291 R HN -0.032 nan 8.270 nan 0.000 0.464 292 T N -2.905 111.676 114.554 0.045 0.000 2.952 292 T HA 0.609 4.961 4.350 0.003 0.000 0.286 292 T C 0.997 175.733 174.700 0.061 0.000 1.024 292 T CA 0.037 62.167 62.100 0.049 0.000 1.029 292 T CB 1.548 70.427 68.868 0.018 0.000 1.094 292 T HN 1.254 nan 8.240 nan 0.000 0.515 293 G N 0.063 108.910 108.800 0.079 0.000 2.175 293 G HA2 -0.221 3.741 3.960 0.003 0.000 0.244 293 G HA3 -0.221 3.741 3.960 0.003 0.000 0.244 293 G C -0.132 174.820 174.900 0.087 0.000 0.982 293 G CA 0.249 45.393 45.100 0.074 0.000 0.641 293 G HN 1.045 nan 8.290 nan 0.000 0.527 294 E N 0.788 121.054 120.200 0.110 0.000 2.249 294 E HA 0.644 4.996 4.350 0.003 0.000 0.280 294 E C 0.854 177.492 176.600 0.063 0.000 1.016 294 E CA -0.141 56.301 56.400 0.070 0.000 0.830 294 E CB 0.893 30.625 29.700 0.055 0.000 1.081 294 E HN 0.708 nan 8.360 nan 0.000 0.395 295 A N 5.533 128.341 122.820 -0.020 0.000 2.511 295 A HA 0.223 4.545 4.320 0.003 0.000 0.242 295 A C -2.074 175.349 177.584 -0.268 0.000 1.069 295 A CA -0.993 50.974 52.037 -0.117 0.000 0.763 295 A CB -0.249 18.683 19.000 -0.115 0.000 1.001 295 A HN 0.483 nan 8.150 nan 0.000 0.498 296 P HA 0.320 nan 4.420 nan 0.000 0.274 296 P C -0.590 176.390 177.300 -0.533 0.000 1.246 296 P CA -0.329 62.303 63.100 -0.780 0.000 0.795 296 P CB 0.653 31.388 31.700 -1.609 0.000 1.006 297 V N 1.533 121.155 119.914 -0.486 0.000 2.509 297 V HA 0.202 4.324 4.120 0.003 0.000 0.284 297 V C 0.678 176.499 176.094 -0.456 0.000 1.047 297 V CA -0.184 61.840 62.300 -0.459 0.000 0.952 297 V CB 0.532 32.051 31.823 -0.506 0.000 0.988 297 V HN 0.508 nan 8.190 nan 0.000 0.469 298 E N 3.117 123.011 120.200 -0.511 0.000 2.195 298 E HA 0.512 4.863 4.350 0.003 0.000 0.271 298 E C -1.792 174.446 176.600 -0.602 0.000 0.923 298 E CA -0.615 55.539 56.400 -0.410 0.000 0.790 298 E CB 2.145 31.681 29.700 -0.272 0.000 1.155 298 E HN 0.610 nan 8.360 nan 0.000 0.402 299 Y N 1.175 121.450 120.300 -0.041 0.000 2.328 299 Y HA 0.375 4.927 4.550 0.003 0.000 0.336 299 Y C 0.197 176.094 175.900 -0.005 0.000 0.960 299 Y CA -0.737 57.364 58.100 0.001 0.000 1.134 299 Y CB 1.421 39.903 38.460 0.037 0.000 1.166 299 Y HN 0.205 nan 8.280 nan 0.000 0.464 300 R N 1.529 122.088 120.500 0.099 0.000 2.732 300 R HA 0.807 5.149 4.340 0.003 0.000 0.278 300 R C -0.562 175.780 176.300 0.070 0.000 0.976 300 R CA -1.230 54.903 56.100 0.054 0.000 0.963 300 R CB 1.637 31.943 30.300 0.010 0.000 1.150 300 R HN 0.763 nan 8.270 nan 0.000 0.478 301 A N 2.136 124.984 122.820 0.048 0.000 2.450 301 A HA 0.067 4.389 4.320 0.003 0.000 0.255 301 A C 1.206 178.806 177.584 0.028 0.000 1.096 301 A CA -0.216 51.847 52.037 0.043 0.000 0.778 301 A CB 0.222 19.242 19.000 0.033 0.000 1.031 301 A HN 0.967 nan 8.150 nan 0.000 0.494 302 R N 2.180 122.694 120.500 0.022 0.000 2.240 302 R HA 0.045 4.387 4.340 0.003 0.000 0.203 302 R C 0.472 176.759 176.300 -0.022 0.000 1.011 302 R CA 0.934 57.030 56.100 -0.007 0.000 1.007 302 R CB -0.034 30.244 30.300 -0.037 0.000 0.911 302 R HN 0.824 nan 8.270 nan 0.000 0.468 303 R N -0.704 119.789 120.500 -0.011 0.000 2.733 303 R HA 0.374 4.716 4.340 0.003 0.000 0.272 303 R C -1.436 174.866 176.300 0.004 0.000 1.029 303 R CA -0.840 55.254 56.100 -0.011 0.000 0.888 303 R CB 0.817 31.103 30.300 -0.024 0.000 1.251 303 R HN -0.114 nan 8.270 nan 0.000 0.464 304 S N -0.764 114.940 115.700 0.006 0.000 2.592 304 S HA 0.736 5.207 4.470 0.003 0.000 0.271 304 S C 0.126 174.739 174.600 0.021 0.000 1.326 304 S CA 0.533 58.742 58.200 0.015 0.000 1.024 304 S CB 1.327 64.535 63.200 0.014 0.000 0.921 304 S HN 0.863 nan 8.310 nan 0.000 0.527 305 G N 0.086 108.903 108.800 0.029 0.000 2.399 305 G HA2 0.424 4.386 3.960 0.003 0.000 0.256 305 G HA3 0.424 4.386 3.960 0.003 0.000 0.256 305 G C -1.241 173.686 174.900 0.046 0.000 1.236 305 G CA -0.034 45.089 45.100 0.037 0.000 0.914 305 G HN 1.290 nan 8.290 nan 0.000 0.482 306 V N -1.901 118.044 119.914 0.052 0.000 2.914 306 V HA 0.859 4.981 4.120 0.003 0.000 0.314 306 V C -0.363 175.755 176.094 0.041 0.000 1.084 306 V CA -1.134 61.200 62.300 0.058 0.000 0.963 306 V CB 1.678 33.555 31.823 0.089 0.000 1.025 306 V HN 1.269 nan 8.190 nan 0.000 0.432 307 L N 4.366 125.612 121.223 0.037 0.000 2.361 307 L HA 0.463 4.805 4.340 0.003 0.000 0.278 307 L C 0.714 177.586 176.870 0.004 0.000 1.113 307 L CA 0.540 55.396 54.840 0.026 0.000 0.849 307 L CB 0.604 42.684 42.059 0.034 0.000 1.155 307 L HN 0.836 nan 8.230 nan 0.000 0.452 308 I N 0.575 121.145 120.570 0.001 0.000 4.187 308 I HA 0.389 4.561 4.170 0.003 0.000 0.326 308 I C 0.515 176.655 176.117 0.038 0.000 1.302 308 I CA -0.032 61.270 61.300 0.003 0.000 1.196 308 I CB 0.437 38.443 38.000 0.009 0.000 1.095 308 I HN 0.557 nan 8.210 nan 0.000 0.411 309 S N 1.257 116.921 115.700 -0.061 0.000 2.541 309 S HA 0.735 5.207 4.470 0.003 0.000 0.271 309 S C -1.088 173.396 174.600 -0.194 0.000 1.133 309 S CA -0.770 57.252 58.200 -0.295 0.000 0.876 309 S CB 1.590 64.523 63.200 -0.444 0.000 1.105 309 S HN 0.564 nan 8.310 nan 0.000 0.470 310 R N 1.685 122.059 120.500 -0.209 0.000 2.740 310 R HA 0.514 4.856 4.340 0.003 0.000 0.273 310 R C -1.082 175.182 176.300 -0.061 0.000 0.998 310 R CA -0.983 55.092 56.100 -0.042 0.000 0.900 310 R CB 0.417 30.777 30.300 0.099 0.000 1.223 310 R HN 0.689 nan 8.270 nan 0.000 0.466 311 H N 1.286 120.245 119.070 -0.185 0.000 3.034 311 H HA -0.004 4.554 4.556 0.003 0.000 0.324 311 H C -0.241 175.009 175.328 -0.129 0.000 1.015 311 H CA 0.351 56.216 56.048 -0.305 0.000 1.429 311 H CB 0.521 29.816 29.762 -0.778 0.000 1.429 311 H HN 0.611 nan 8.280 nan 0.000 0.585 312 F N 5.195 124.780 119.950 -0.608 0.000 2.188 312 F HA 0.278 4.806 4.527 0.003 0.000 0.289 312 F C -1.470 174.161 175.800 -0.283 0.000 1.082 312 F CA -0.368 57.437 58.000 -0.325 0.000 1.282 312 F CB -0.531 38.339 39.000 -0.218 0.000 1.060 312 F HN 0.555 nan 8.300 nan 0.000 0.493 313 P HA 0.189 nan 4.420 nan 0.000 0.272 313 P C -0.016 177.292 177.300 0.014 0.000 1.223 313 P CA -0.013 63.004 63.100 -0.139 0.000 0.784 313 P CB 0.452 32.132 31.700 -0.032 0.000 0.923 317 K N 3.149 123.471 120.400 -0.130 0.000 2.208 317 K HA 0.449 4.771 4.320 0.003 0.000 0.247 317 K C -0.489 176.084 176.600 -0.045 0.000 0.953 317 K CA -0.747 55.517 56.287 -0.038 0.000 0.837 317 K CB 1.913 34.410 32.500 -0.005 0.000 1.131 317 K HN 0.515 nan 8.250 nan 0.000 0.431 318 S N 0.301 115.994 115.700 -0.013 0.000 2.575 318 S HA 0.148 4.620 4.470 0.003 0.000 0.295 318 S C 1.137 175.722 174.600 -0.026 0.000 1.267 318 S CA 1.555 59.741 58.200 -0.023 0.000 1.074 318 S CB -0.475 62.703 63.200 -0.037 0.000 0.829 318 S HN 0.861 nan 8.310 nan 0.000 0.497 319 G N 4.103 112.896 108.800 -0.012 0.000 2.175 319 G HA2 -0.188 3.774 3.960 0.003 0.000 0.244 319 G HA3 -0.188 3.774 3.960 0.003 0.000 0.244 319 G C -0.314 174.675 174.900 0.148 0.000 0.982 319 G CA 0.112 45.213 45.100 0.001 0.000 0.641 319 G HN 0.701 nan 8.290 nan 0.000 0.527 320 D N 0.134 120.576 120.400 0.070 0.000 2.345 320 D HA 0.375 5.017 4.640 0.003 0.000 0.247 320 D C 0.835 177.141 176.300 0.010 0.000 1.108 320 D CA -0.202 53.820 54.000 0.036 0.000 0.894 320 D CB 1.273 41.972 40.800 -0.168 0.000 1.203 320 D HN 0.278 nan 8.370 nan 0.000 0.430 321 c N 3.061 121.614 118.600 -0.078 0.000 2.619 321 c HA 0.353 4.925 4.570 0.003 0.000 0.389 321 c C 1.734 175.637 174.090 -0.313 0.000 1.314 321 c CA -0.327 55.737 56.329 -0.440 0.000 1.678 321 c CB -1.428 40.794 42.510 -0.479 0.000 2.398 321 c HN 0.671 nan 8.230 nan 0.000 0.582 322 A N 4.738 127.356 122.820 -0.336 0.000 1.897 322 A HA 0.497 4.819 4.320 0.003 0.000 0.215 322 A C 1.074 178.640 177.584 -0.031 0.000 1.181 322 A CA 1.349 53.265 52.037 -0.202 0.000 0.620 322 A CB -0.173 18.755 19.000 -0.120 0.000 0.821 322 A HN 1.835 nan 8.150 nan 0.000 0.443 323 A N -2.619 120.143 122.820 -0.095 0.000 2.583 323 A HA 0.544 4.866 4.320 0.003 0.000 0.292 323 A C -1.476 176.061 177.584 -0.078 0.000 1.045 323 A CA -0.245 51.769 52.037 -0.038 0.000 0.672 323 A CB 0.553 19.586 19.000 0.056 0.000 1.283 323 A HN 0.648 nan 8.150 nan 0.000 0.419 324 V N 2.311 122.196 119.914 -0.049 0.000 2.638 324 V HA 0.475 4.597 4.120 0.003 0.000 0.306 324 V C -0.866 175.243 176.094 0.025 0.000 1.052 324 V CA -0.566 61.727 62.300 -0.010 0.000 0.885 324 V CB 1.729 33.545 31.823 -0.011 0.000 0.999 324 V HN 0.701 nan 8.190 nan 0.000 0.424 325 I N 4.114 124.716 120.570 0.052 0.000 2.315 325 I HA 0.562 4.734 4.170 0.003 0.000 0.291 325 I C 0.849 176.995 176.117 0.048 0.000 1.006 325 I CA 0.208 61.536 61.300 0.047 0.000 1.265 325 I CB 1.062 39.091 38.000 0.047 0.000 1.387 325 I HN 0.722 nan 8.210 nan 0.000 0.475 326 G N 5.475 114.296 108.800 0.036 0.000 2.521 326 G HA2 0.640 4.601 3.960 0.003 0.000 0.323 326 G HA3 0.640 4.601 3.960 0.003 0.000 0.323 326 G C -1.044 173.877 174.900 0.036 0.000 1.211 326 G CA -0.397 44.721 45.100 0.029 0.000 0.979 326 G HN 0.311 nan 8.290 nan 0.000 0.490 327 V N 0.346 120.281 119.914 0.035 0.000 2.483 327 V HA 0.295 4.417 4.120 0.003 0.000 0.297 327 V C 0.061 176.186 176.094 0.052 0.000 1.027 327 V CA -0.737 61.587 62.300 0.040 0.000 0.855 327 V CB 1.559 33.399 31.823 0.028 0.000 0.995 327 V HN 0.529 nan 8.190 nan 0.000 0.424 328 V N 4.270 124.224 119.914 0.067 0.000 2.521 328 V HA 0.121 4.243 4.120 0.003 0.000 0.286 328 V C 0.746 176.870 176.094 0.052 0.000 1.034 328 V CA 0.148 62.494 62.300 0.076 0.000 1.045 328 V CB 1.022 32.895 31.823 0.083 0.000 0.974 328 V HN 0.998 nan 8.190 nan 0.000 0.480 329 E N 0.000 120.230 120.200 0.050 0.000 2.725 329 E HA 0.000 4.352 4.350 0.003 0.000 0.291 329 E CA 0.000 56.423 56.400 0.038 0.000 0.976 329 E CB 0.000 29.725 29.700 0.042 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440