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 1p42_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.975 174.900 0.125 0.000 0.946 2 G CA 0.000 45.225 45.100 0.208 0.000 0.502 3 L N 0.582 121.850 121.223 0.075 0.000 2.399 3 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 3 L C 0.827 177.704 176.870 0.012 0.000 1.089 3 L CA -0.839 54.022 54.840 0.035 0.000 0.802 3 L CB 1.159 43.237 42.059 0.032 0.000 1.180 3 L HN 0.551 nan 8.230 nan 0.000 0.454 4 E N 1.606 121.801 120.200 -0.010 0.000 2.418 4 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 4 E C -0.912 175.689 176.600 0.002 0.000 1.070 4 E CA 0.180 56.571 56.400 -0.017 0.000 0.931 4 E CB 0.720 30.405 29.700 -0.025 0.000 0.954 4 E HN 0.390 nan 8.360 nan 0.000 0.439 5 K N 0.526 120.930 120.400 0.007 0.000 2.508 5 K HA 0.467 4.787 4.320 -0.000 0.000 0.260 5 K C -0.504 176.101 176.600 0.007 0.000 0.949 5 K CA -0.604 55.690 56.287 0.011 0.000 0.834 5 K CB 2.404 34.918 32.500 0.023 0.000 1.365 5 K HN 0.376 nan 8.250 nan 0.000 0.437 6 T N -0.520 114.036 114.554 0.002 0.000 2.654 6 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 6 T C -1.362 173.337 174.700 -0.002 0.000 1.062 6 T CA -0.649 61.450 62.100 -0.003 0.000 1.041 6 T CB 1.303 70.166 68.868 -0.008 0.000 1.417 6 T HN 0.383 nan 8.240 nan 0.000 0.510 7 V N 1.415 121.326 119.914 -0.005 0.000 2.713 7 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 7 V C 1.208 177.296 176.094 -0.010 0.000 1.052 7 V CA -0.548 61.747 62.300 -0.008 0.000 0.967 7 V CB 1.233 33.049 31.823 -0.011 0.000 1.019 7 V HN 0.931 nan 8.190 nan 0.000 0.459 8 K N 1.543 121.935 120.400 -0.014 0.000 2.057 8 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 8 K C 0.555 177.145 176.600 -0.015 0.000 1.049 8 K CA 2.007 58.286 56.287 -0.013 0.000 0.931 8 K CB 0.097 32.587 32.500 -0.016 0.000 0.714 8 K HN 0.994 nan 8.250 nan 0.000 0.440 9 E N 0.562 120.747 120.200 -0.026 0.000 2.433 9 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 9 E C -1.469 175.092 176.600 -0.065 0.000 0.976 9 E CA -1.217 55.162 56.400 -0.034 0.000 0.793 9 E CB 1.042 30.719 29.700 -0.037 0.000 1.311 9 E HN -0.038 nan 8.360 nan 0.000 0.460 10 K N 1.744 122.084 120.400 -0.100 0.000 2.436 10 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 10 K C -0.680 175.806 176.600 -0.190 0.000 0.999 10 K CA -0.101 56.056 56.287 -0.217 0.000 0.980 10 K CB 0.371 32.621 32.500 -0.417 0.000 0.919 10 K HN 0.433 nan 8.250 nan 0.000 0.484 11 L N 2.179 123.289 121.223 -0.188 0.000 2.365 11 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 11 L C -0.341 176.364 176.870 -0.276 0.000 1.000 11 L CA -0.823 53.886 54.840 -0.220 0.000 0.819 11 L CB 2.142 44.141 42.059 -0.099 0.000 1.284 11 L HN 0.982 nan 8.230 nan 0.000 0.418 12 S N 1.227 116.648 115.700 -0.465 0.000 2.600 12 S HA 0.875 5.345 4.470 -0.000 0.000 0.300 12 S C -1.035 173.164 174.600 -0.668 0.000 1.087 12 S CA -0.608 57.389 58.200 -0.338 0.000 0.965 12 S CB 1.875 64.983 63.200 -0.153 0.000 1.089 12 S HN 0.324 nan 8.310 nan 0.000 0.496 13 F N 0.047 120.052 119.950 0.093 0.000 2.619 13 F HA 0.651 5.178 4.527 -0.000 0.000 0.308 13 F C -0.216 175.638 175.800 0.090 0.000 1.097 13 F CA -0.560 57.518 58.000 0.131 0.000 0.953 13 F CB 2.256 41.432 39.000 0.293 0.000 1.287 13 F HN 0.916 nan 8.300 nan 0.000 0.446 14 E N 0.696 121.041 120.200 0.242 0.000 2.413 14 E HA 0.880 5.230 4.350 -0.000 0.000 0.277 14 E C -0.811 175.849 176.600 0.100 0.000 0.958 14 E CA -1.349 55.113 56.400 0.104 0.000 0.779 14 E CB 2.826 32.626 29.700 0.166 0.000 1.278 14 E HN 0.958 nan 8.360 nan 0.000 0.456 15 G N -0.068 108.727 108.800 -0.007 0.000 2.341 15 G HA2 0.273 4.233 3.960 -0.000 0.000 0.293 15 G HA3 0.273 4.233 3.960 -0.000 0.000 0.293 15 G C -1.532 173.371 174.900 0.005 0.000 1.298 15 G CA -0.336 44.803 45.100 0.066 0.000 0.868 15 G HN 0.632 nan 8.290 nan 0.000 0.540 16 V N 0.150 120.092 119.914 0.046 0.000 2.881 16 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 16 V C 1.145 177.234 176.094 -0.008 0.000 1.070 16 V CA 0.683 63.001 62.300 0.030 0.000 1.074 16 V CB 1.336 33.182 31.823 0.039 0.000 1.012 16 V HN 1.714 nan 8.190 nan 0.000 0.482 17 G N 4.253 113.044 108.800 -0.015 0.000 2.338 17 G HA2 0.368 4.328 3.960 -0.000 0.000 0.298 17 G HA3 0.368 4.328 3.960 -0.000 0.000 0.298 17 G C 0.613 175.481 174.900 -0.053 0.000 1.140 17 G CA -0.313 44.770 45.100 -0.029 0.000 0.860 17 G HN 0.930 nan 8.290 nan 0.000 0.470 18 I N 1.149 121.648 120.570 -0.119 0.000 2.361 18 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 18 I C 1.887 177.859 176.117 -0.241 0.000 1.133 18 I CA 1.077 62.250 61.300 -0.212 0.000 1.413 18 I CB 0.211 38.016 38.000 -0.325 0.000 1.073 18 I HN 0.561 nan 8.210 nan 0.000 0.424 19 H N -0.680 118.370 119.070 -0.034 0.000 2.418 19 H HA 0.022 4.578 4.556 -0.000 0.000 0.300 19 H C 2.357 177.668 175.328 -0.028 0.000 1.041 19 H CA 1.884 57.912 56.048 -0.035 0.000 1.364 19 H CB -0.463 29.282 29.762 -0.028 0.000 1.439 19 H HN 0.398 nan 8.280 nan 0.000 0.540 20 T N -2.353 112.260 114.554 0.099 0.000 2.985 20 T HA 0.097 4.447 4.350 -0.000 0.000 0.266 20 T C 1.853 176.572 174.700 0.031 0.000 1.076 20 T CA 1.123 63.254 62.100 0.051 0.000 1.135 20 T CB -0.289 68.600 68.868 0.033 0.000 0.890 20 T HN 0.494 nan 8.240 nan 0.000 0.480 21 G N 1.380 110.193 108.800 0.022 0.000 2.168 21 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 21 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 21 G C -0.232 174.689 174.900 0.035 0.000 0.977 21 G CA 0.361 45.471 45.100 0.017 0.000 0.659 21 G HN 0.708 nan 8.290 nan 0.000 0.533 22 E N -0.996 119.228 120.200 0.040 0.000 2.250 22 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 22 E C -0.208 176.446 176.600 0.091 0.000 1.018 22 E CA -1.143 55.298 56.400 0.069 0.000 0.873 22 E CB 1.211 30.944 29.700 0.055 0.000 1.134 22 E HN 0.336 nan 8.360 nan 0.000 0.403 23 Y N 1.675 121.986 120.300 0.018 0.000 2.346 23 Y HA 0.222 4.772 4.550 -0.000 0.000 0.330 23 Y C -0.429 175.492 175.900 0.036 0.000 1.178 23 Y CA -0.039 58.078 58.100 0.027 0.000 1.331 23 Y CB 0.652 39.127 38.460 0.025 0.000 1.253 23 Y HN 0.495 nan 8.280 nan 0.000 0.529 24 S N 5.456 120.654 115.700 -0.836 0.000 2.579 24 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 24 S C -1.535 172.637 174.600 -0.714 0.000 1.141 24 S CA -1.278 56.542 58.200 -0.635 0.000 0.843 24 S CB 2.164 65.230 63.200 -0.224 0.000 1.122 24 S HN 0.819 nan 8.310 nan 0.000 0.468 25 K N 0.991 121.182 120.400 -0.349 0.000 2.464 25 K HA 0.687 5.007 4.320 -0.000 0.000 0.253 25 K C -1.858 174.764 176.600 0.036 0.000 0.933 25 K CA -0.892 55.321 56.287 -0.122 0.000 0.801 25 K CB 1.458 33.944 32.500 -0.023 0.000 1.271 25 K HN 0.781 nan 8.250 nan 0.000 0.430 26 L N 4.515 125.818 121.223 0.135 0.000 2.346 26 L HA 0.573 4.913 4.340 -0.000 0.000 0.276 26 L C -0.871 176.097 176.870 0.163 0.000 1.006 26 L CA -1.175 53.772 54.840 0.178 0.000 0.817 26 L CB 1.685 43.894 42.059 0.251 0.000 1.272 26 L HN 0.550 nan 8.230 nan 0.000 0.421 27 I N 3.801 124.440 120.570 0.115 0.000 2.468 27 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 27 I C -0.300 175.799 176.117 -0.030 0.000 1.038 27 I CA 0.027 61.331 61.300 0.007 0.000 1.083 27 I CB 1.722 39.723 38.000 0.003 0.000 1.223 27 I HN 0.375 nan 8.210 nan 0.000 0.443 28 I N 5.665 126.193 120.570 -0.071 0.000 2.312 28 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 28 I C -0.037 175.973 176.117 -0.178 0.000 1.031 28 I CA -0.325 60.940 61.300 -0.059 0.000 1.293 28 I CB 0.169 38.177 38.000 0.014 0.000 1.403 28 I HN 0.465 nan 8.210 nan 0.000 0.484 29 H N 6.729 125.788 119.070 -0.018 0.000 2.472 29 H HA 0.378 4.934 4.556 -0.000 0.000 0.338 29 H C -2.319 172.987 175.328 -0.036 0.000 1.133 29 H CA -1.906 54.124 56.048 -0.029 0.000 1.216 29 H CB 1.926 31.662 29.762 -0.042 0.000 1.497 29 H HN 0.242 nan 8.280 nan 0.000 0.500 30 P HA 0.064 nan 4.420 nan 0.000 0.272 30 P C -0.223 177.089 177.300 0.021 0.000 1.223 30 P CA 0.081 63.202 63.100 0.034 0.000 0.784 30 P CB 1.053 32.767 31.700 0.025 0.000 0.923 31 E N 1.023 121.218 120.200 -0.007 0.000 2.383 31 E HA 0.208 4.558 4.350 -0.000 0.000 0.275 31 E C -0.387 176.194 176.600 -0.032 0.000 0.918 31 E CA -0.857 55.526 56.400 -0.028 0.000 0.764 31 E CB 1.938 31.611 29.700 -0.045 0.000 1.252 31 E HN 0.429 nan 8.360 nan 0.000 0.449 32 K N 0.510 120.887 120.400 -0.039 0.000 2.149 32 K HA 0.293 4.613 4.320 -0.000 0.000 0.245 32 K C -0.243 176.335 176.600 -0.038 0.000 1.024 32 K CA -0.506 55.760 56.287 -0.035 0.000 0.899 32 K CB 0.455 32.933 32.500 -0.037 0.000 1.038 32 K HN 0.124 nan 8.250 nan 0.000 0.496 33 E N -0.240 119.942 120.200 -0.031 0.000 2.467 33 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 33 E C 0.916 177.493 176.600 -0.039 0.000 1.020 33 E CA 1.723 58.105 56.400 -0.031 0.000 0.945 33 E CB 0.038 29.724 29.700 -0.023 0.000 0.942 33 E HN 0.844 nan 8.360 nan 0.000 0.449 34 G N 2.041 110.817 108.800 -0.041 0.000 2.189 34 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 34 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 34 G C 1.166 176.029 174.900 -0.061 0.000 0.975 34 G CA 0.776 45.849 45.100 -0.045 0.000 0.644 34 G HN 0.545 nan 8.290 nan 0.000 0.537 35 T N 0.207 114.719 114.554 -0.070 0.000 2.812 35 T HA 0.394 4.744 4.350 -0.000 0.000 0.264 35 T C 1.911 176.546 174.700 -0.109 0.000 1.042 35 T CA 2.033 64.076 62.100 -0.094 0.000 1.140 35 T CB -0.375 68.436 68.868 -0.094 0.000 0.870 35 T HN 2.236 nan 8.240 nan 0.000 0.445 36 G N 1.124 109.862 108.800 -0.103 0.000 2.728 36 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.294 36 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.294 36 G C -0.881 173.916 174.900 -0.172 0.000 1.342 36 G CA -0.876 44.144 45.100 -0.134 0.000 0.866 36 G HN 0.301 nan 8.290 nan 0.000 0.534 37 I N 1.669 122.089 120.570 -0.251 0.000 2.315 37 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 37 I C 0.942 176.868 176.117 -0.319 0.000 1.006 37 I CA -0.103 61.009 61.300 -0.313 0.000 1.265 37 I CB 0.831 38.565 38.000 -0.444 0.000 1.387 37 I HN 0.835 nan 8.210 nan 0.000 0.475 38 R N 4.744 125.062 120.500 -0.304 0.000 2.698 38 R HA 0.667 5.007 4.340 -0.000 0.000 0.275 38 R C -1.777 174.379 176.300 -0.239 0.000 1.001 38 R CA -0.715 55.260 56.100 -0.209 0.000 0.896 38 R CB 1.513 31.787 30.300 -0.044 0.000 1.218 38 R HN 0.104 nan 8.270 nan 0.000 0.462 39 F N 1.231 121.180 119.950 -0.001 0.000 2.403 39 F HA 0.557 5.084 4.527 -0.000 0.000 0.326 39 F C -0.288 175.560 175.800 0.080 0.000 1.081 39 F CA -0.713 57.300 58.000 0.023 0.000 1.041 39 F CB 1.400 40.372 39.000 -0.046 0.000 1.234 39 F HN 0.450 nan 8.300 nan 0.000 0.503 40 F N 2.814 122.803 119.950 0.065 0.000 2.536 40 F HA 0.493 5.020 4.527 -0.000 0.000 0.322 40 F C -0.998 174.748 175.800 -0.089 0.000 1.144 40 F CA -0.734 57.163 58.000 -0.173 0.000 0.924 40 F CB 1.109 39.918 39.000 -0.319 0.000 1.181 40 F HN 0.368 nan 8.300 nan 0.000 0.438 41 K N 5.181 125.139 120.400 -0.737 0.000 2.535 41 K HA 0.301 4.621 4.320 -0.000 0.000 0.250 41 K C -0.594 175.630 176.600 -0.627 0.000 0.948 41 K CA -0.576 55.407 56.287 -0.507 0.000 0.796 41 K CB 1.109 33.470 32.500 -0.231 0.000 1.216 41 K HN 0.741 nan 8.250 nan 0.000 0.432 42 N N 2.683 121.105 118.700 -0.464 0.000 2.707 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 42 N C 0.513 175.780 175.510 -0.405 0.000 0.998 42 N CA 1.703 54.560 53.050 -0.321 0.000 0.751 42 N CB -1.117 37.255 38.487 -0.193 0.000 0.920 42 N HN 1.108 nan 8.380 nan 0.000 0.539 43 G N -2.947 105.428 108.800 -0.707 0.000 2.184 43 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.264 43 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.264 43 G C 0.025 174.668 174.900 -0.428 0.000 0.975 43 G CA 0.456 45.307 45.100 -0.416 0.000 0.642 43 G HN 0.495 nan 8.290 nan 0.000 0.536 44 V N 0.479 120.001 119.914 -0.653 0.000 2.513 44 V HA 0.607 4.727 4.120 -0.000 0.000 0.299 44 V C -0.194 175.728 176.094 -0.287 0.000 1.035 44 V CA -1.166 60.966 62.300 -0.280 0.000 0.889 44 V CB 1.523 33.258 31.823 -0.147 0.000 0.988 44 V HN 0.220 nan 8.190 nan 0.000 0.440 45 Y N 4.561 124.922 120.300 0.103 0.000 2.327 45 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 45 Y C 0.346 176.237 175.900 -0.015 0.000 1.035 45 Y CA -0.301 57.864 58.100 0.109 0.000 1.165 45 Y CB 1.186 39.710 38.460 0.106 0.000 1.181 45 Y HN 0.431 nan 8.280 nan 0.000 0.494 46 I N 6.686 127.290 120.570 0.057 0.000 2.420 46 I HA 0.308 4.478 4.170 -0.000 0.000 0.282 46 I C -2.586 173.363 176.117 -0.279 0.000 1.019 46 I CA -2.370 58.803 61.300 -0.212 0.000 1.130 46 I CB 1.460 39.428 38.000 -0.054 0.000 1.262 46 I HN 0.330 nan 8.210 nan 0.000 0.454 47 P HA 0.034 nan 4.420 nan 0.000 0.269 47 P C -0.149 177.008 177.300 -0.239 0.000 1.209 47 P CA -0.264 62.554 63.100 -0.469 0.000 0.776 47 P CB 0.770 32.122 31.700 -0.580 0.000 0.876 48 A N 4.365 127.117 122.820 -0.113 0.000 3.063 48 A HA 0.190 4.510 4.320 -0.000 0.000 0.263 48 A C 0.295 177.843 177.584 -0.061 0.000 1.736 48 A CA 0.130 52.163 52.037 -0.007 0.000 1.408 48 A CB -0.878 18.041 19.000 -0.135 0.000 1.108 48 A HN 0.428 nan 8.150 nan 0.000 0.621 49 R N -0.756 119.776 120.500 0.054 0.000 2.795 49 R HA 0.369 4.709 4.340 -0.000 0.000 0.275 49 R C 0.793 177.121 176.300 0.047 0.000 0.981 49 R CA -0.615 55.506 56.100 0.034 0.000 0.917 49 R CB 1.016 31.341 30.300 0.042 0.000 1.202 49 R HN 0.798 nan 8.270 nan 0.000 0.469 50 H N -0.022 119.066 119.070 0.030 0.000 2.457 50 H HA -0.090 4.465 4.556 -0.000 0.000 0.297 50 H C 0.655 175.946 175.328 -0.062 0.000 1.092 50 H CA 1.643 57.684 56.048 -0.011 0.000 1.309 50 H CB 0.100 29.837 29.762 -0.041 0.000 1.382 50 H HN 0.605 nan 8.280 nan 0.000 0.535 51 E N 0.140 120.015 120.200 -0.542 0.000 2.265 51 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 51 E C 0.510 176.724 176.600 -0.643 0.000 0.996 51 E CA 1.010 57.063 56.400 -0.578 0.000 0.832 51 E CB -0.158 29.018 29.700 -0.873 0.000 0.756 51 E HN 0.666 nan 8.360 nan 0.000 0.491 52 F N -0.509 119.375 119.950 -0.110 0.000 2.664 52 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 52 F C 0.395 176.182 175.800 -0.022 0.000 1.092 52 F CA -0.384 57.582 58.000 -0.056 0.000 1.305 52 F CB 0.350 39.296 39.000 -0.089 0.000 1.054 52 F HN -0.256 nan 8.300 nan 0.000 0.565 53 V N 1.891 121.854 119.914 0.082 0.000 2.572 53 V HA 0.025 4.145 4.120 -0.000 0.000 0.291 53 V C 1.067 177.192 176.094 0.052 0.000 1.039 53 V CA 0.265 62.599 62.300 0.058 0.000 1.055 53 V CB 1.224 33.075 31.823 0.047 0.000 0.969 53 V HN 0.245 nan 8.190 nan 0.000 0.482 54 V N 0.852 120.801 119.914 0.058 0.000 3.548 54 V HA 0.458 4.577 4.120 -0.000 0.000 0.279 54 V C 0.137 176.296 176.094 0.108 0.000 1.446 54 V CA 0.253 62.591 62.300 0.063 0.000 1.023 54 V CB -0.008 31.848 31.823 0.055 0.000 0.820 54 V HN 0.880 nan 8.190 nan 0.000 0.438 55 H N 0.664 119.713 119.070 -0.034 0.000 3.085 55 H HA 0.612 5.168 4.556 -0.000 0.000 0.356 55 H C 0.004 175.296 175.328 -0.059 0.000 1.178 55 H CA 0.213 56.233 56.048 -0.046 0.000 1.214 55 H CB 2.237 31.964 29.762 -0.059 0.000 1.881 55 H HN 0.164 nan 8.280 nan 0.000 0.538 56 T N 0.165 114.698 114.554 -0.034 0.000 3.186 56 T HA 0.104 4.454 4.350 -0.000 0.000 0.292 56 T C 0.747 175.318 174.700 -0.214 0.000 0.915 56 T CA -0.182 61.817 62.100 -0.169 0.000 0.902 56 T CB 0.009 68.871 68.868 -0.009 0.000 1.192 56 T HN 0.338 nan 8.240 nan 0.000 0.563 57 N N 2.427 120.954 118.700 -0.288 0.000 2.058 57 N HA -0.055 4.685 4.740 -0.000 0.000 0.191 57 N C 1.019 176.172 175.510 -0.595 0.000 1.037 57 N CA 1.427 54.291 53.050 -0.310 0.000 0.848 57 N CB -0.247 38.200 38.487 -0.065 0.000 1.021 57 N HN 0.562 nan 8.380 nan 0.000 0.422 58 H N -1.537 117.420 119.070 -0.189 0.000 2.767 58 H HA 0.426 4.982 4.556 -0.000 0.000 0.260 58 H C -0.110 175.223 175.328 0.008 0.000 1.172 58 H CA -0.058 55.962 56.048 -0.047 0.000 1.048 58 H CB 0.273 29.988 29.762 -0.078 0.000 1.697 58 H HN 0.177 nan 8.280 nan 0.000 0.606 59 S N -0.905 114.709 115.700 -0.143 0.000 2.707 59 S HA 0.108 4.578 4.470 -0.000 0.000 0.270 59 S C -0.890 173.392 174.600 -0.530 0.000 1.031 59 S CA -0.948 57.079 58.200 -0.289 0.000 0.866 59 S CB 1.457 64.617 63.200 -0.067 0.000 1.114 59 S HN -0.028 nan 8.310 nan 0.000 0.465 60 T N 2.411 116.602 114.554 -0.605 0.000 2.753 60 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 60 T C -1.442 173.097 174.700 -0.269 0.000 0.981 60 T CA -0.388 61.462 62.100 -0.417 0.000 0.956 60 T CB 0.469 69.098 68.868 -0.398 0.000 0.936 60 T HN 0.529 nan 8.240 nan 0.000 0.463 61 D N 2.840 123.130 120.400 -0.183 0.000 2.248 61 D HA 0.563 5.203 4.640 -0.000 0.000 0.246 61 D C -0.163 176.091 176.300 -0.076 0.000 1.027 61 D CA -0.483 53.443 54.000 -0.125 0.000 0.853 61 D CB 1.825 42.599 40.800 -0.043 0.000 1.243 61 D HN 0.313 nan 8.370 nan 0.000 0.462 62 L N 0.443 121.598 121.223 -0.113 0.000 2.319 62 L HA 0.883 5.223 4.340 -0.000 0.000 0.267 62 L C 0.730 177.597 176.870 -0.005 0.000 1.011 62 L CA -0.764 54.050 54.840 -0.043 0.000 0.818 62 L CB 2.176 44.171 42.059 -0.107 0.000 1.316 62 L HN 0.496 nan 8.230 nan 0.000 0.432 70 K N 3.969 124.026 120.400 -0.572 0.000 3.071 70 K HA -0.171 4.149 4.320 -0.000 0.000 0.262 70 K C 0.872 177.337 176.600 -0.226 0.000 0.977 70 K CA 1.370 57.355 56.287 -0.502 0.000 0.721 70 K CB -1.750 30.345 32.500 -0.675 0.000 1.293 70 K HN 1.910 nan 8.250 nan 0.000 0.475 71 G N -0.880 107.842 108.800 -0.131 0.000 2.176 71 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 71 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 71 G C -0.161 174.696 174.900 -0.072 0.000 0.979 71 G CA 0.376 45.424 45.100 -0.087 0.000 0.641 71 G HN 0.297 nan 8.290 nan 0.000 0.530 72 Q N 0.226 119.986 119.800 -0.067 0.000 2.293 72 Q HA 0.688 5.028 4.340 -0.000 0.000 0.261 72 Q C 0.355 176.334 176.000 -0.036 0.000 0.960 72 Q CA -0.231 55.532 55.803 -0.067 0.000 0.882 72 Q CB 1.533 30.211 28.738 -0.100 0.000 1.275 72 Q HN 0.622 nan 8.270 nan 0.000 0.445 73 R N 1.827 122.295 120.500 -0.053 0.000 2.750 73 R HA 0.731 5.071 4.340 -0.000 0.000 0.281 73 R C -0.405 175.839 176.300 -0.094 0.000 0.972 73 R CA -0.673 55.396 56.100 -0.053 0.000 0.912 73 R CB 1.852 32.131 30.300 -0.034 0.000 1.187 73 R HN 0.482 nan 8.270 nan 0.000 0.464 74 I N 2.182 122.668 120.570 -0.141 0.000 2.478 74 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 74 I C -0.434 175.560 176.117 -0.206 0.000 1.042 74 I CA -0.778 60.398 61.300 -0.207 0.000 1.067 74 I CB 2.084 39.859 38.000 -0.375 0.000 1.233 74 I HN 0.343 nan 8.210 nan 0.000 0.431 75 K N 3.212 123.529 120.400 -0.139 0.000 2.087 75 K HA 0.510 4.830 4.320 -0.000 0.000 0.255 75 K C -0.051 176.468 176.600 -0.134 0.000 0.988 75 K CA -0.486 55.737 56.287 -0.107 0.000 0.915 75 K CB 1.032 33.520 32.500 -0.019 0.000 1.043 75 K HN 0.658 nan 8.250 nan 0.000 0.457 76 T N -0.476 113.992 114.554 -0.143 0.000 3.655 76 T HA -0.102 4.248 4.350 -0.000 0.000 0.396 76 T C 0.624 175.202 174.700 -0.204 0.000 0.764 76 T CA 0.730 62.721 62.100 -0.181 0.000 2.058 76 T CB -1.838 66.958 68.868 -0.120 0.000 1.737 76 T HN 0.590 nan 8.240 nan 0.000 0.746 77 V N -0.844 118.933 119.914 -0.228 0.000 3.608 77 V HA 0.040 4.160 4.120 -0.000 0.000 0.269 77 V C 2.391 178.438 176.094 -0.079 0.000 1.245 77 V CA 0.976 63.182 62.300 -0.156 0.000 1.138 77 V CB 0.024 31.708 31.823 -0.231 0.000 0.841 77 V HN 0.766 nan 8.190 nan 0.000 0.451 78 E N 1.402 121.501 120.200 -0.169 0.000 2.118 78 E HA -0.328 4.022 4.350 -0.000 0.000 0.195 78 E C 1.811 178.410 176.600 -0.001 0.000 0.992 78 E CA 2.424 58.764 56.400 -0.101 0.000 0.804 78 E CB -0.885 28.756 29.700 -0.100 0.000 0.741 78 E HN 0.856 nan 8.360 nan 0.000 0.458 79 H N -0.052 119.039 119.070 0.035 0.000 2.343 79 H HA 0.024 4.580 4.556 -0.000 0.000 0.303 79 H C 2.271 177.698 175.328 0.165 0.000 1.068 79 H CA 0.701 56.842 56.048 0.156 0.000 1.359 79 H CB 0.102 30.169 29.762 0.509 0.000 1.402 79 H HN 0.122 nan 8.280 nan 0.000 0.515 80 I N 1.311 121.981 120.570 0.167 0.000 2.286 80 I HA -0.207 3.962 4.170 -0.000 0.000 0.248 80 I C 1.875 177.960 176.117 -0.054 0.000 1.115 80 I CA 1.209 62.373 61.300 -0.226 0.000 1.392 80 I CB -0.311 37.390 38.000 -0.500 0.000 1.065 80 I HN 0.201 nan 8.210 nan 0.000 0.418 81 L N -0.736 120.510 121.223 0.038 0.000 2.141 81 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 81 L C 2.616 179.556 176.870 0.117 0.000 1.094 81 L CA 1.440 56.350 54.840 0.117 0.000 0.763 81 L CB -0.761 41.377 42.059 0.132 0.000 0.908 81 L HN 0.286 nan 8.230 nan 0.000 0.437 82 S N -0.326 115.330 115.700 -0.073 0.000 2.368 82 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 82 S C 1.973 176.541 174.600 -0.054 0.000 1.029 82 S CA 1.120 59.174 58.200 -0.244 0.000 0.988 82 S CB -0.054 62.566 63.200 -0.966 0.000 0.838 82 S HN 0.175 nan 8.310 nan 0.000 0.462 83 V N 2.156 122.133 119.914 0.105 0.000 2.343 83 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 83 V C 2.361 178.559 176.094 0.173 0.000 1.051 83 V CA 1.754 64.213 62.300 0.265 0.000 1.036 83 V CB -0.666 31.369 31.823 0.353 0.000 0.654 83 V HN 0.475 nan 8.190 nan 0.000 0.451 84 L N -0.839 120.456 121.223 0.121 0.000 2.093 84 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 84 L C 2.487 179.404 176.870 0.079 0.000 1.085 84 L CA 1.960 56.883 54.840 0.137 0.000 0.755 84 L CB -0.770 41.408 42.059 0.197 0.000 0.904 84 L HN 0.474 nan 8.230 nan 0.000 0.435 85 H N 0.216 119.140 119.070 -0.243 0.000 2.326 85 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 85 H C 2.410 177.571 175.328 -0.279 0.000 1.081 85 H CA 1.160 56.782 56.048 -0.711 0.000 1.334 85 H CB 0.238 29.576 29.762 -0.708 0.000 1.385 85 H HN 0.206 nan 8.280 nan 0.000 0.504 86 L N 0.472 121.670 121.223 -0.042 0.000 2.131 86 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 86 L C 1.971 178.923 176.870 0.138 0.000 1.092 86 L CA 0.785 55.636 54.840 0.017 0.000 0.759 86 L CB -0.049 42.058 42.059 0.079 0.000 0.903 86 L HN 0.356 nan 8.230 nan 0.000 0.435 87 L N -0.981 120.327 121.223 0.142 0.000 2.592 87 L HA 0.068 4.408 4.340 -0.000 0.000 0.227 87 L C 0.437 177.361 176.870 0.091 0.000 1.127 87 L CA 0.012 54.924 54.840 0.120 0.000 0.884 87 L CB -0.133 41.970 42.059 0.073 0.000 1.065 87 L HN 0.222 nan 8.230 nan 0.000 0.457 88 E N 0.886 121.136 120.200 0.083 0.000 2.360 88 E HA -0.218 4.132 4.350 -0.000 0.000 0.238 88 E C -0.185 176.467 176.600 0.086 0.000 1.186 88 E CA 0.021 56.473 56.400 0.086 0.000 0.719 88 E CB -0.715 29.060 29.700 0.125 0.000 1.236 88 E HN 0.242 nan 8.360 nan 0.000 0.386 89 I N 1.162 121.791 120.570 0.098 0.000 2.452 89 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 89 I C 1.970 178.170 176.117 0.139 0.000 1.079 89 I CA 0.928 62.281 61.300 0.087 0.000 1.387 89 I CB 0.661 38.701 38.000 0.068 0.000 1.404 89 I HN 0.158 nan 8.210 nan 0.000 0.522 90 T N 1.717 116.317 114.554 0.077 0.000 2.990 90 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 90 T C 0.582 175.272 174.700 -0.018 0.000 1.039 90 T CA -0.072 62.064 62.100 0.061 0.000 1.036 90 T CB 0.289 69.171 68.868 0.022 0.000 0.994 90 T HN 0.480 nan 8.240 nan 0.000 0.489 91 N N 1.901 120.586 118.700 -0.025 0.000 2.540 91 N HA 0.550 5.290 4.740 -0.000 0.000 0.275 91 N C -1.169 174.310 175.510 -0.051 0.000 1.053 91 N CA -0.296 52.723 53.050 -0.052 0.000 0.876 91 N CB 2.682 41.143 38.487 -0.044 0.000 1.284 91 N HN 0.426 nan 8.380 nan 0.000 0.518 92 V N -1.155 118.712 119.914 -0.078 0.000 3.204 92 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 92 V C -0.600 175.442 176.094 -0.088 0.000 1.328 92 V CA -0.655 61.605 62.300 -0.066 0.000 1.035 92 V CB 2.044 33.824 31.823 -0.071 0.000 1.095 92 V HN 0.340 nan 8.190 nan 0.000 0.442 93 T N 3.252 117.789 114.554 -0.028 0.000 2.786 93 T HA 0.673 5.022 4.350 -0.000 0.000 0.283 93 T C -0.339 174.364 174.700 0.005 0.000 0.992 93 T CA -0.063 62.041 62.100 0.007 0.000 0.954 93 T CB 0.920 69.847 68.868 0.099 0.000 0.934 93 T HN 0.655 nan 8.240 nan 0.000 0.440 94 I N 3.564 124.080 120.570 -0.089 0.000 2.310 94 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 94 I C 0.619 176.834 176.117 0.162 0.000 1.073 94 I CA -0.496 60.783 61.300 -0.035 0.000 1.216 94 I CB 0.558 38.399 38.000 -0.265 0.000 1.415 94 I HN 0.510 nan 8.210 nan 0.000 0.480 95 E N 4.986 125.313 120.200 0.211 0.000 2.344 95 E HA 0.272 4.622 4.350 -0.000 0.000 0.270 95 E C -0.820 175.912 176.600 0.220 0.000 1.021 95 E CA -0.220 56.351 56.400 0.286 0.000 0.887 95 E CB 1.596 31.470 29.700 0.290 0.000 0.997 95 E HN 0.285 nan 8.360 nan 0.000 0.429 96 V N 5.435 125.462 119.914 0.188 0.000 2.448 96 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 96 V C -0.088 176.041 176.094 0.059 0.000 1.025 96 V CA -0.613 61.754 62.300 0.111 0.000 0.859 96 V CB 1.324 33.194 31.823 0.078 0.000 0.988 96 V HN 0.579 nan 8.190 nan 0.000 0.431 97 I N 4.925 125.522 120.570 0.045 0.000 2.307 97 I HA 0.746 4.916 4.170 -0.000 0.000 0.289 97 I C 0.777 176.887 176.117 -0.012 0.000 1.021 97 I CA 0.352 61.674 61.300 0.036 0.000 1.224 97 I CB 1.065 39.108 38.000 0.072 0.000 1.376 97 I HN 0.926 nan 8.210 nan 0.000 0.470 98 G N 5.324 114.119 108.800 -0.008 0.000 2.373 98 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.634 98 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.634 98 G C -0.333 174.546 174.900 -0.035 0.000 1.267 98 G CA -0.728 44.359 45.100 -0.022 0.000 1.008 98 G HN 0.500 nan 8.290 nan 0.000 0.497 99 N N 0.764 119.443 118.700 -0.035 0.000 2.187 99 N HA 0.200 4.940 4.740 -0.000 0.000 0.212 99 N C 0.254 175.732 175.510 -0.054 0.000 1.152 99 N CA 0.905 53.929 53.050 -0.044 0.000 0.872 99 N CB 1.638 40.109 38.487 -0.027 0.000 1.025 99 N HN 0.802 nan 8.380 nan 0.000 0.514 100 E N 0.305 120.471 120.200 -0.056 0.000 2.388 100 E HA 0.215 4.565 4.350 -0.000 0.000 0.280 100 E C -1.194 175.376 176.600 -0.049 0.000 1.019 100 E CA -0.638 55.726 56.400 -0.059 0.000 0.806 100 E CB 1.597 31.282 29.700 -0.024 0.000 1.246 100 E HN -0.242 nan 8.360 nan 0.000 0.443 101 I N 3.011 123.555 120.570 -0.044 0.000 2.588 101 I HA 0.212 4.382 4.170 -0.000 0.000 0.283 101 I C -2.068 174.082 176.117 0.056 0.000 1.119 101 I CA -2.279 59.036 61.300 0.025 0.000 1.419 101 I CB -0.073 37.953 38.000 0.042 0.000 1.394 101 I HN 0.416 nan 8.210 nan 0.000 0.562 102 P HA 0.049 nan 4.420 nan 0.000 0.265 102 P C 0.831 178.187 177.300 0.093 0.000 1.193 102 P CA 0.007 63.147 63.100 0.067 0.000 0.765 102 P CB 0.806 32.558 31.700 0.086 0.000 0.823 103 I N 4.450 125.038 120.570 0.031 0.000 2.716 103 I HA -0.075 4.095 4.170 -0.000 0.000 0.259 103 I C 1.142 177.256 176.117 -0.005 0.000 1.172 103 I CA 1.051 62.373 61.300 0.037 0.000 1.478 103 I CB -0.581 37.412 38.000 -0.012 0.000 1.104 103 I HN 0.369 nan 8.210 nan 0.000 0.439 104 L N -0.143 121.058 121.223 -0.036 0.000 6.412 104 L HA -0.408 3.932 4.340 -0.000 0.000 0.053 104 L C 1.063 177.905 176.870 -0.047 0.000 2.199 104 L CA 1.553 56.353 54.840 -0.067 0.000 1.611 104 L CB -1.651 40.289 42.059 -0.199 0.000 2.801 104 L HN 0.408 nan 8.230 nan 0.000 1.044 105 D N 0.919 121.284 120.400 -0.058 0.000 2.328 105 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 105 D C 1.239 177.506 176.300 -0.056 0.000 1.072 105 D CA 0.896 54.869 54.000 -0.046 0.000 0.850 105 D CB 0.651 41.431 40.800 -0.033 0.000 0.922 105 D HN 0.974 nan 8.370 nan 0.000 0.516 106 G N -0.047 108.735 108.800 -0.031 0.000 2.195 106 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 106 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 106 G C 0.427 175.295 174.900 -0.055 0.000 0.984 106 G CA 0.526 45.620 45.100 -0.010 0.000 0.633 106 G HN 0.865 nan 8.290 nan 0.000 0.525 107 S N -1.464 114.175 115.700 -0.101 0.000 2.795 107 S HA 0.750 5.220 4.470 -0.000 0.000 0.308 107 S C 1.128 175.618 174.600 -0.182 0.000 1.098 107 S CA 0.371 58.437 58.200 -0.224 0.000 0.934 107 S CB 1.584 64.659 63.200 -0.208 0.000 1.300 107 S HN 1.427 nan 8.310 nan 0.000 0.566 108 G N -0.858 107.755 108.800 -0.312 0.000 3.277 108 G HA2 0.108 4.068 3.960 -0.000 0.000 0.243 108 G HA3 0.108 4.068 3.960 -0.000 0.000 0.243 108 G C 0.822 175.797 174.900 0.125 0.000 1.107 108 G CA -0.439 44.708 45.100 0.078 0.000 0.771 108 G HN 0.709 nan 8.290 nan 0.000 0.544 109 W N 1.187 122.402 121.300 -0.142 0.000 2.315 109 W HA -0.197 4.463 4.660 -0.000 0.000 0.323 109 W C 1.868 178.422 176.519 0.058 0.000 1.233 109 W CA 1.720 59.047 57.345 -0.030 0.000 1.267 109 W CB 0.022 29.440 29.460 -0.070 0.000 1.160 109 W HN 0.413 nan 8.180 nan 0.000 0.474 110 E N -0.357 119.765 120.200 -0.130 0.000 2.085 110 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 110 E C 2.217 178.787 176.600 -0.050 0.000 0.994 110 E CA 1.965 58.254 56.400 -0.185 0.000 0.801 110 E CB -0.861 28.775 29.700 -0.106 0.000 0.743 110 E HN 0.325 nan 8.360 nan 0.000 0.453 111 F N -0.672 119.194 119.950 -0.141 0.000 2.069 111 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 111 F C 2.421 178.191 175.800 -0.050 0.000 1.113 111 F CA 0.932 58.762 58.000 -0.282 0.000 1.214 111 F CB -0.434 38.423 39.000 -0.239 0.000 0.978 111 F HN 0.164 nan 8.300 nan 0.000 0.474 112 Y N 1.469 121.811 120.300 0.069 0.000 2.097 112 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 112 Y C 2.466 178.277 175.900 -0.147 0.000 1.152 112 Y CA 1.715 59.806 58.100 -0.015 0.000 1.136 112 Y CB -0.438 38.021 38.460 -0.002 0.000 0.975 112 Y HN -0.049 nan 8.280 nan 0.000 0.498 113 E N 0.125 120.118 120.200 -0.345 0.000 2.051 113 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 113 E C 2.391 178.858 176.600 -0.223 0.000 0.991 113 E CA 1.215 57.348 56.400 -0.444 0.000 0.799 113 E CB -0.754 28.541 29.700 -0.675 0.000 0.748 113 E HN 0.568 nan 8.360 nan 0.000 0.449 114 A N 1.062 123.846 122.820 -0.061 0.000 1.873 114 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 114 A C 2.362 179.964 177.584 0.030 0.000 1.186 114 A CA 1.193 53.260 52.037 0.049 0.000 0.616 114 A CB -0.645 18.520 19.000 0.276 0.000 0.823 114 A HN 0.174 nan 8.150 nan 0.000 0.442 115 I N -1.080 119.524 120.570 0.057 0.000 2.252 115 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 115 I C 2.669 178.729 176.117 -0.096 0.000 1.102 115 I CA 1.460 62.765 61.300 0.009 0.000 1.385 115 I CB -0.332 37.686 38.000 0.031 0.000 1.064 115 I HN 0.351 nan 8.210 nan 0.000 0.414 116 R N 1.800 122.160 120.500 -0.233 0.000 2.127 116 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 116 R C 1.768 177.977 176.300 -0.152 0.000 1.134 116 R CA 1.482 57.414 56.100 -0.280 0.000 0.975 116 R CB 0.004 29.978 30.300 -0.543 0.000 0.865 116 R HN 0.321 nan 8.270 nan 0.000 0.447 117 K N -0.297 120.030 120.400 -0.122 0.000 2.444 117 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 117 K C 0.053 176.624 176.600 -0.049 0.000 1.024 117 K CA 0.094 56.337 56.287 -0.073 0.000 1.077 117 K CB 0.240 32.700 32.500 -0.067 0.000 0.833 117 K HN 0.192 nan 8.250 nan 0.000 0.517 121 L N 5.179 126.400 121.223 -0.002 0.000 2.406 121 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 121 L C -0.796 176.076 176.870 0.004 0.000 0.982 121 L CA -0.031 54.809 54.840 -0.000 0.000 0.843 121 L CB 1.350 43.408 42.059 -0.003 0.000 1.225 121 L HN 0.470 nan 8.230 nan 0.000 0.412 122 N N 2.944 121.649 118.700 0.007 0.000 2.508 122 N HA 0.388 5.128 4.740 -0.000 0.000 0.264 122 N C -0.612 174.902 175.510 0.006 0.000 1.216 122 N CA -0.080 52.976 53.050 0.011 0.000 0.943 122 N CB 0.658 39.154 38.487 0.016 0.000 1.113 122 N HN 0.651 nan 8.380 nan 0.000 0.447 123 Q N 0.264 120.067 119.800 0.005 0.000 2.712 123 Q HA 0.425 4.765 4.340 -0.000 0.000 0.267 123 Q C -0.717 175.284 176.000 0.002 0.000 1.062 123 Q CA -0.919 54.885 55.803 0.001 0.000 0.888 123 Q CB 0.982 29.717 28.738 -0.005 0.000 1.374 123 Q HN 0.478 nan 8.270 nan 0.000 0.498 124 N N 1.869 120.569 118.700 -0.001 0.000 3.322 124 N HA 0.218 4.958 4.740 -0.000 0.000 0.290 124 N C -1.061 174.449 175.510 -0.000 0.000 1.297 124 N CA 0.084 53.135 53.050 0.001 0.000 1.167 124 N CB 0.169 38.656 38.487 -0.000 0.000 1.434 124 N HN 0.400 nan 8.380 nan 0.000 0.526 125 R N 0.103 120.604 120.500 0.002 0.000 3.513 125 R HA 0.042 4.382 4.340 -0.000 0.000 0.243 125 R C -1.507 174.793 176.300 0.001 0.000 1.033 125 R CA -0.490 55.610 56.100 -0.000 0.000 1.083 125 R CB 1.169 31.463 30.300 -0.009 0.000 1.246 125 R HN 0.041 nan 8.270 nan 0.000 0.526 126 E N 3.669 123.875 120.200 0.010 0.000 2.354 126 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 126 E C 0.190 176.776 176.600 -0.022 0.000 1.036 126 E CA -0.212 56.200 56.400 0.020 0.000 0.876 126 E CB 0.816 30.546 29.700 0.051 0.000 1.009 126 E HN 0.405 nan 8.360 nan 0.000 0.416 127 I N 1.996 122.516 120.570 -0.083 0.000 2.692 127 I HA -0.102 4.068 4.170 -0.000 0.000 0.284 127 I C 0.996 176.962 176.117 -0.251 0.000 1.159 127 I CA 0.596 61.734 61.300 -0.270 0.000 1.423 127 I CB 0.324 37.939 38.000 -0.641 0.000 1.380 127 I HN 0.184 nan 8.210 nan 0.000 0.580 128 D N 6.955 127.247 120.400 -0.180 0.000 2.499 128 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 128 D C -0.613 175.676 176.300 -0.019 0.000 1.124 128 D CA -0.357 53.620 54.000 -0.039 0.000 0.938 128 D CB 0.261 41.061 40.800 0.000 0.000 1.014 128 D HN 0.200 nan 8.370 nan 0.000 0.517 129 Y N 1.213 121.577 120.300 0.106 0.000 2.457 129 Y HA 0.068 4.618 4.550 -0.000 0.000 0.341 129 Y C 0.587 176.587 175.900 0.166 0.000 1.240 129 Y CA -0.284 57.910 58.100 0.156 0.000 1.437 129 Y CB 0.454 38.999 38.460 0.142 0.000 1.328 129 Y HN 0.264 nan 8.280 nan 0.000 0.588 130 F N 2.824 122.949 119.950 0.291 0.000 2.404 130 F HA 0.492 5.019 4.527 -0.000 0.000 0.358 130 F C -0.822 175.115 175.800 0.228 0.000 1.120 130 F CA -0.770 57.360 58.000 0.216 0.000 1.144 130 F CB 0.230 39.351 39.000 0.202 0.000 1.133 130 F HN 0.102 nan 8.300 nan 0.000 0.495 131 V N 7.347 127.174 119.914 -0.144 0.000 2.370 131 V HA 0.216 4.336 4.120 -0.000 0.000 0.283 131 V C -0.210 175.830 176.094 -0.090 0.000 1.023 131 V CA -0.990 61.300 62.300 -0.015 0.000 0.857 131 V CB 1.244 33.049 31.823 -0.029 0.000 0.985 131 V HN 0.511 nan 8.190 nan 0.000 0.443 132 V N 5.468 125.447 119.914 0.109 0.000 2.485 132 V HA 0.053 4.173 4.120 -0.000 0.000 0.287 132 V C 1.232 177.324 176.094 -0.003 0.000 1.022 132 V CA 0.425 62.784 62.300 0.099 0.000 1.067 132 V CB 0.375 32.234 31.823 0.059 0.000 0.967 132 V HN 1.005 nan 8.190 nan 0.000 0.479 133 E N 3.443 123.631 120.200 -0.021 0.000 2.140 133 E HA 0.041 4.390 4.350 -0.000 0.000 0.191 133 E C 0.436 177.023 176.600 -0.021 0.000 0.973 133 E CA 0.506 56.887 56.400 -0.032 0.000 0.829 133 E CB 0.442 30.116 29.700 -0.044 0.000 0.781 133 E HN 0.942 nan 8.360 nan 0.000 0.466 134 E N 0.377 120.572 120.200 -0.009 0.000 2.429 134 E HA 0.412 4.762 4.350 -0.000 0.000 0.276 134 E C -2.942 173.651 176.600 -0.012 0.000 0.953 134 E CA -2.704 53.689 56.400 -0.011 0.000 0.787 134 E CB 1.681 31.379 29.700 -0.004 0.000 1.307 134 E HN -0.284 nan 8.360 nan 0.000 0.458 135 P HA 0.177 nan 4.420 nan 0.000 0.269 135 P C -0.825 176.476 177.300 0.001 0.000 1.215 135 P CA 0.039 63.127 63.100 -0.020 0.000 0.780 135 P CB 0.484 32.172 31.700 -0.020 0.000 0.898 136 I N 1.592 122.167 120.570 0.009 0.000 2.842 136 I HA 0.474 4.644 4.170 -0.000 0.000 0.297 136 I C -1.779 174.367 176.117 0.048 0.000 1.380 136 I CA -0.868 60.452 61.300 0.033 0.000 1.018 136 I CB 1.493 39.525 38.000 0.053 0.000 1.311 136 I HN 0.171 nan 8.210 nan 0.000 0.439 137 I N 7.184 127.785 120.570 0.052 0.000 2.569 137 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 137 I C -0.912 175.243 176.117 0.063 0.000 1.088 137 I CA -0.907 60.433 61.300 0.066 0.000 1.047 137 I CB 2.117 40.150 38.000 0.055 0.000 1.237 137 I HN 0.341 nan 8.210 nan 0.000 0.421 138 V N 1.884 121.843 119.914 0.075 0.000 2.680 138 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 138 V C -0.704 175.429 176.094 0.066 0.000 1.052 138 V CA -0.383 61.954 62.300 0.063 0.000 0.908 138 V CB 1.958 33.819 31.823 0.062 0.000 1.001 138 V HN 0.825 nan 8.190 nan 0.000 0.431 139 E N 2.083 122.316 120.200 0.055 0.000 2.416 139 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 139 E C -1.747 174.881 176.600 0.047 0.000 0.935 139 E CA -0.754 55.681 56.400 0.059 0.000 0.784 139 E CB 2.732 32.467 29.700 0.057 0.000 1.301 139 E HN 0.867 nan 8.360 nan 0.000 0.454 140 D N 1.530 121.958 120.400 0.048 0.000 2.400 140 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 140 D C -1.046 175.276 176.300 0.035 0.000 1.295 140 D CA -0.129 53.893 54.000 0.036 0.000 0.878 140 D CB 0.724 41.542 40.800 0.030 0.000 1.659 140 D HN 0.507 nan 8.370 nan 0.000 0.546 141 E N 2.252 122.472 120.200 0.033 0.000 2.210 141 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 141 E C 0.956 177.582 176.600 0.043 0.000 1.339 141 E CA 1.387 57.805 56.400 0.030 0.000 0.699 141 E CB -1.626 28.086 29.700 0.019 0.000 1.126 141 E HN 1.059 nan 8.360 nan 0.000 0.355 142 G N -0.123 108.717 108.800 0.068 0.000 2.267 142 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.257 142 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.257 142 G C 0.440 175.448 174.900 0.180 0.000 0.998 142 G CA 0.682 45.854 45.100 0.120 0.000 0.620 142 G HN 0.387 nan 8.290 nan 0.000 0.529 143 R N -0.148 120.408 120.500 0.093 0.000 2.459 143 R HA 0.782 5.122 4.340 -0.000 0.000 0.281 143 R C -0.070 176.303 176.300 0.122 0.000 1.050 143 R CA -0.168 55.971 56.100 0.064 0.000 1.055 143 R CB 1.464 31.758 30.300 -0.009 0.000 1.045 143 R HN 0.436 nan 8.270 nan 0.000 0.495 144 L N 2.713 124.027 121.223 0.151 0.000 2.506 144 L HA 0.605 4.945 4.340 -0.000 0.000 0.257 144 L C -1.696 175.237 176.870 0.105 0.000 0.964 144 L CA -0.687 54.240 54.840 0.145 0.000 0.836 144 L CB 1.938 44.112 42.059 0.193 0.000 1.384 144 L HN 0.612 nan 8.230 nan 0.000 0.410 145 I N 3.704 124.340 120.570 0.111 0.000 2.569 145 I HA 0.453 4.622 4.170 -0.000 0.000 0.290 145 I C -1.091 175.129 176.117 0.172 0.000 1.088 145 I CA -0.624 60.751 61.300 0.124 0.000 1.047 145 I CB 2.181 40.254 38.000 0.122 0.000 1.237 145 I HN 0.539 nan 8.210 nan 0.000 0.421 146 K N 4.861 125.395 120.400 0.224 0.000 2.259 146 K HA 0.893 5.213 4.320 -0.000 0.000 0.252 146 K C -1.428 175.247 176.600 0.125 0.000 0.936 146 K CA -0.436 55.954 56.287 0.173 0.000 0.810 146 K CB 2.319 34.925 32.500 0.177 0.000 1.143 146 K HN 0.754 nan 8.250 nan 0.000 0.427 147 A N 3.252 126.073 122.820 0.002 0.000 2.414 147 A HA 0.586 4.906 4.320 -0.000 0.000 0.306 147 A C -1.492 175.961 177.584 -0.218 0.000 1.054 147 A CA -0.675 51.198 52.037 -0.274 0.000 0.724 147 A CB 1.185 20.035 19.000 -0.250 0.000 1.267 147 A HN 0.905 nan 8.150 nan 0.000 0.418 148 E N 1.183 121.200 120.200 -0.306 0.000 2.430 148 E HA 0.589 4.939 4.350 -0.000 0.000 0.279 148 E C -3.108 173.393 176.600 -0.166 0.000 1.003 148 E CA -2.244 54.056 56.400 -0.166 0.000 0.801 148 E CB 1.399 31.037 29.700 -0.103 0.000 1.313 148 E HN 0.252 nan 8.360 nan 0.000 0.459 149 P HA 0.029 nan 4.420 nan 0.000 0.265 149 P C -0.876 176.389 177.300 -0.057 0.000 1.187 149 P CA 0.312 63.375 63.100 -0.062 0.000 0.766 149 P CB 0.637 32.312 31.700 -0.043 0.000 0.820 150 S N 1.156 116.835 115.700 -0.035 0.000 2.578 150 S HA 0.153 4.623 4.470 -0.000 0.000 0.285 150 S C 0.056 174.647 174.600 -0.016 0.000 1.126 150 S CA -0.657 57.529 58.200 -0.023 0.000 0.878 150 S CB 0.607 63.799 63.200 -0.012 0.000 1.091 150 S HN 0.291 nan 8.310 nan 0.000 0.450 151 D N 1.918 122.300 120.400 -0.030 0.000 2.317 151 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 151 D C 1.020 177.282 176.300 -0.063 0.000 0.966 151 D CA 1.222 55.191 54.000 -0.052 0.000 0.876 151 D CB 0.192 40.961 40.800 -0.052 0.000 0.927 151 D HN 0.730 nan 8.370 nan 0.000 0.519 152 T N -1.665 112.872 114.554 -0.027 0.000 2.916 152 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 152 T C -0.406 174.330 174.700 0.061 0.000 1.055 152 T CA -1.047 61.047 62.100 -0.011 0.000 1.009 152 T CB 2.351 71.200 68.868 -0.031 0.000 1.118 152 T HN -0.147 nan 8.240 nan 0.000 0.497 153 L N 1.635 122.924 121.223 0.110 0.000 2.369 153 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 153 L C 0.121 177.126 176.870 0.225 0.000 1.108 153 L CA 0.384 55.360 54.840 0.227 0.000 0.852 153 L CB -0.187 42.010 42.059 0.230 0.000 1.169 153 L HN 0.896 nan 8.230 nan 0.000 0.452 154 E N 4.047 124.411 120.200 0.273 0.000 2.224 154 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 154 E C -1.881 174.946 176.600 0.378 0.000 0.878 154 E CA -0.722 55.810 56.400 0.220 0.000 0.759 154 E CB 1.771 31.529 29.700 0.097 0.000 1.164 154 E HN 0.457 nan 8.360 nan 0.000 0.414 155 V N 3.450 123.608 119.914 0.406 0.000 2.525 155 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 155 V C -0.489 175.805 176.094 0.334 0.000 1.034 155 V CA -0.682 61.852 62.300 0.389 0.000 0.863 155 V CB 2.014 34.023 31.823 0.310 0.000 0.999 155 V HN 0.724 nan 8.190 nan 0.000 0.423 156 T N 4.459 119.197 114.554 0.307 0.000 2.807 156 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 156 T C -1.371 173.467 174.700 0.230 0.000 0.993 156 T CA -0.359 61.911 62.100 0.283 0.000 0.970 156 T CB 1.290 70.346 68.868 0.314 0.000 0.950 156 T HN 0.569 nan 8.240 nan 0.000 0.441 157 Y N 1.990 122.376 120.300 0.142 0.000 2.376 157 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 157 Y C -0.285 175.669 175.900 0.089 0.000 0.965 157 Y CA -0.821 57.308 58.100 0.048 0.000 1.078 157 Y CB 1.321 39.841 38.460 0.100 0.000 1.193 157 Y HN 0.619 nan 8.280 nan 0.000 0.452 158 E N 4.131 124.082 120.200 -0.416 0.000 2.165 158 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 158 E C -0.922 175.494 176.600 -0.307 0.000 0.889 158 E CA -0.835 55.523 56.400 -0.070 0.000 0.756 158 E CB 1.233 31.048 29.700 0.192 0.000 1.131 158 E HN 0.919 nan 8.360 nan 0.000 0.411 159 G N 2.736 111.528 108.800 -0.014 0.000 2.441 159 G HA2 0.357 4.317 3.960 -0.000 0.000 0.334 159 G HA3 0.357 4.317 3.960 -0.000 0.000 0.334 159 G C -0.973 173.701 174.900 -0.377 0.000 1.161 159 G CA -0.472 44.425 45.100 -0.339 0.000 0.935 159 G HN 0.548 nan 8.290 nan 0.000 0.488 160 E N 1.084 120.889 120.200 -0.659 0.000 2.731 160 E HA 0.345 4.695 4.350 -0.000 0.000 0.248 160 E C -1.173 175.216 176.600 -0.352 0.000 1.084 160 E CA -0.520 55.711 56.400 -0.282 0.000 0.776 160 E CB 0.457 30.086 29.700 -0.118 0.000 1.404 160 E HN 0.278 nan 8.360 nan 0.000 0.395 161 F N 1.866 121.842 119.950 0.042 0.000 2.375 161 F HA 0.335 4.862 4.527 -0.000 0.000 0.333 161 F C 1.496 177.276 175.800 -0.033 0.000 1.104 161 F CA -0.596 57.412 58.000 0.012 0.000 1.149 161 F CB 1.110 40.139 39.000 0.048 0.000 1.190 161 F HN 0.263 nan 8.300 nan 0.000 0.533 162 K N 0.817 121.273 120.400 0.093 0.000 2.525 162 K HA -0.028 4.292 4.320 -0.000 0.000 0.192 162 K C 0.254 176.869 176.600 0.024 0.000 1.029 162 K CA 0.183 56.460 56.287 -0.017 0.000 1.029 162 K CB -0.369 32.017 32.500 -0.191 0.000 0.814 162 K HN 0.588 nan 8.250 nan 0.000 0.503 168 L N 1.857 122.850 121.223 -0.383 0.000 2.083 168 L HA 0.221 4.561 4.340 -0.000 0.000 0.209 168 L C 2.135 179.094 176.870 0.148 0.000 1.083 168 L CA 1.719 56.467 54.840 -0.154 0.000 0.752 168 L CB -1.332 40.420 42.059 -0.512 0.000 0.899 168 L HN 0.708 nan 8.230 nan 0.000 0.433 169 G N 0.129 109.052 108.800 0.205 0.000 2.574 169 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.286 169 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.286 169 G C 0.043 175.114 174.900 0.284 0.000 1.212 169 G CA 0.070 45.303 45.100 0.222 0.000 0.979 169 G HN 0.343 nan 8.290 nan 0.000 0.557 170 R N 0.906 121.534 120.500 0.212 0.000 2.229 170 R HA 0.571 4.911 4.340 -0.000 0.000 0.328 170 R C -0.004 176.435 176.300 0.231 0.000 1.009 170 R CA -0.138 56.086 56.100 0.206 0.000 0.864 170 R CB 1.297 31.695 30.300 0.164 0.000 1.085 170 R HN 0.598 nan 8.270 nan 0.000 0.453 171 Q N 1.480 121.449 119.800 0.282 0.000 2.421 171 Q HA 0.431 4.770 4.340 -0.000 0.000 0.280 171 Q C -1.411 174.767 176.000 0.297 0.000 1.085 171 Q CA -0.836 55.136 55.803 0.282 0.000 0.807 171 Q CB 3.223 32.145 28.738 0.308 0.000 1.405 171 Q HN 0.347 nan 8.270 nan 0.000 0.419 172 K N 1.663 122.232 120.400 0.282 0.000 2.498 172 K HA 0.618 4.938 4.320 -0.000 0.000 0.254 172 K C -2.064 174.744 176.600 0.346 0.000 0.933 172 K CA -0.532 55.934 56.287 0.298 0.000 0.806 172 K CB 1.412 34.053 32.500 0.235 0.000 1.301 172 K HN 0.532 nan 8.250 nan 0.000 0.432 173 F N 1.369 121.435 119.950 0.193 0.000 2.596 173 F HA 0.433 4.960 4.527 -0.000 0.000 0.311 173 F C -1.411 174.493 175.800 0.174 0.000 1.116 173 F CA -0.231 57.860 58.000 0.151 0.000 0.957 173 F CB 2.494 41.567 39.000 0.121 0.000 1.250 173 F HN 0.393 nan 8.300 nan 0.000 0.444 174 T N 6.703 120.910 114.554 -0.579 0.000 2.812 174 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 174 T C -1.021 173.457 174.700 -0.371 0.000 0.990 174 T CA -0.277 61.664 62.100 -0.265 0.000 0.960 174 T CB 0.862 69.629 68.868 -0.169 0.000 0.948 174 T HN 0.469 nan 8.240 nan 0.000 0.438 180 E N 1.385 121.168 120.200 -0.695 0.000 2.568 180 E HA 0.372 4.722 4.350 -0.000 0.000 0.262 180 E C 1.293 177.780 176.600 -0.187 0.000 0.961 180 E CA 1.754 57.972 56.400 -0.303 0.000 0.945 180 E CB 0.510 30.164 29.700 -0.077 0.000 0.924 180 E HN 1.860 nan 8.360 nan 0.000 0.467 181 G N 3.428 112.220 108.800 -0.013 0.000 2.232 181 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 181 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 181 G C 0.502 175.443 174.900 0.069 0.000 0.996 181 G CA -0.052 45.070 45.100 0.036 0.000 0.626 181 G HN 0.526 nan 8.290 nan 0.000 0.509 182 N N 1.064 119.788 118.700 0.040 0.000 2.321 182 N HA 0.369 5.109 4.740 -0.000 0.000 0.242 182 N C 1.331 177.056 175.510 0.358 0.000 1.141 182 N CA 0.431 53.564 53.050 0.138 0.000 0.864 182 N CB 0.540 39.054 38.487 0.046 0.000 1.100 182 N HN 0.466 nan 8.380 nan 0.000 0.510 183 E N 0.980 121.423 120.200 0.405 0.000 2.097 183 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 183 E C 1.182 177.781 176.600 -0.001 0.000 1.000 183 E CA 1.173 57.741 56.400 0.279 0.000 0.804 183 E CB -0.030 29.802 29.700 0.220 0.000 0.740 183 E HN 0.491 nan 8.360 nan 0.000 0.454 184 E N 0.414 120.628 120.200 0.024 0.000 2.401 184 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 184 E C 1.368 177.957 176.600 -0.017 0.000 1.023 184 E CA 0.550 56.941 56.400 -0.014 0.000 0.859 184 E CB -0.052 29.730 29.700 0.137 0.000 0.780 184 E HN 0.437 nan 8.360 nan 0.000 0.523 185 E N 0.304 120.519 120.200 0.025 0.000 2.427 185 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 185 E C 1.995 178.442 176.600 -0.255 0.000 1.028 185 E CA 0.623 56.984 56.400 -0.066 0.000 0.864 185 E CB 0.120 29.906 29.700 0.143 0.000 0.813 185 E HN 0.462 nan 8.360 nan 0.000 0.514 186 I N -2.828 117.642 120.570 -0.167 0.000 4.456 186 I HA 0.059 4.229 4.170 -0.000 0.000 0.329 186 I C 1.902 177.767 176.117 -0.419 0.000 1.313 186 I CA -0.018 61.118 61.300 -0.272 0.000 1.205 186 I CB 0.323 38.248 38.000 -0.125 0.000 1.179 186 I HN -0.127 nan 8.210 nan 0.000 0.419 187 V N -0.622 119.060 119.914 -0.387 0.000 3.217 187 V HA 0.085 4.205 4.120 -0.000 0.000 0.264 187 V C 1.837 177.713 176.094 -0.363 0.000 1.135 187 V CA 1.065 63.047 62.300 -0.531 0.000 1.142 187 V CB -0.587 31.010 31.823 -0.375 0.000 0.754 187 V HN 0.492 nan 8.190 nan 0.000 0.484 188 L N 0.750 121.835 121.223 -0.230 0.000 2.554 188 L HA 0.519 4.859 4.340 -0.000 0.000 0.225 188 L C 1.662 178.456 176.870 -0.125 0.000 1.104 188 L CA 0.417 55.158 54.840 -0.164 0.000 0.866 188 L CB -0.192 41.756 42.059 -0.185 0.000 1.047 188 L HN 0.330 nan 8.230 nan 0.000 0.468 189 A N 1.163 123.896 122.820 -0.144 0.000 2.491 189 A HA 0.306 4.626 4.320 -0.000 0.000 0.261 189 A C 0.163 177.740 177.584 -0.012 0.000 1.101 189 A CA -0.004 52.007 52.037 -0.043 0.000 0.772 189 A CB -0.031 18.914 19.000 -0.092 0.000 1.043 189 A HN 0.262 nan 8.150 nan 0.000 0.501 190 R N 1.094 121.545 120.500 -0.081 0.000 2.500 190 R HA 0.397 4.737 4.340 -0.000 0.000 0.277 190 R C 0.655 176.618 176.300 -0.561 0.000 1.026 190 R CA -0.290 55.681 56.100 -0.215 0.000 1.058 190 R CB 0.971 31.170 30.300 -0.168 0.000 1.078 190 R HN 0.753 nan 8.270 nan 0.000 0.509 191 T N 1.802 115.873 114.554 -0.805 0.000 2.903 191 T HA 0.255 4.605 4.350 -0.000 0.000 0.314 191 T C -0.560 173.940 174.700 -0.334 0.000 1.078 191 T CA -0.004 61.566 62.100 -0.884 0.000 1.114 191 T CB 0.163 68.858 68.868 -0.288 0.000 0.987 191 T HN 0.396 nan 8.240 nan 0.000 0.548 192 F N 0.924 120.637 119.950 -0.396 0.000 2.643 192 F HA 0.872 5.399 4.527 -0.000 0.000 0.314 192 F C -0.777 174.795 175.800 -0.379 0.000 1.096 192 F CA -1.333 56.442 58.000 -0.375 0.000 0.953 192 F CB 1.146 39.885 39.000 -0.436 0.000 1.345 192 F HN 0.751 nan 8.300 nan 0.000 0.468 193 A N 1.315 123.923 122.820 -0.352 0.000 2.572 193 A HA 0.772 5.091 4.320 -0.000 0.000 0.295 193 A C -2.058 175.197 177.584 -0.549 0.000 1.072 193 A CA -0.747 51.024 52.037 -0.443 0.000 0.691 193 A CB 0.964 19.804 19.000 -0.267 0.000 1.291 193 A HN 0.700 nan 8.150 nan 0.000 0.404 194 F N 1.179 120.911 119.950 -0.363 0.000 2.399 194 F HA 0.301 4.828 4.527 -0.000 0.000 0.334 194 F C 1.550 176.993 175.800 -0.595 0.000 1.097 194 F CA -0.003 57.568 58.000 -0.715 0.000 1.076 194 F CB 1.375 39.356 39.000 -1.699 0.000 1.162 194 F HN 0.808 nan 8.300 nan 0.000 0.495 195 D N 0.819 121.100 120.400 -0.197 0.000 2.190 195 D HA -0.282 4.358 4.640 -0.000 0.000 0.200 195 D C 1.571 177.896 176.300 0.041 0.000 0.992 195 D CA 1.296 55.250 54.000 -0.076 0.000 0.854 195 D CB -0.969 39.858 40.800 0.045 0.000 0.936 195 D HN 0.716 nan 8.370 nan 0.000 0.462 196 W N 1.675 123.082 121.300 0.178 0.000 2.825 196 W HA 0.159 4.819 4.660 -0.000 0.000 0.243 196 W C 1.184 177.780 176.519 0.128 0.000 1.293 196 W CA 0.529 57.952 57.345 0.130 0.000 1.403 196 W CB -0.697 28.828 29.460 0.107 0.000 1.134 196 W HN 0.238 nan 8.180 nan 0.000 0.666 197 E N 0.079 120.324 120.200 0.075 0.000 2.489 197 E HA 0.099 4.449 4.350 -0.000 0.000 0.204 197 E C 1.737 178.394 176.600 0.095 0.000 1.006 197 E CA 0.001 56.498 56.400 0.162 0.000 0.936 197 E CB -0.569 29.216 29.700 0.142 0.000 1.002 197 E HN 0.374 nan 8.360 nan 0.000 0.488 198 I N 2.253 122.836 120.570 0.022 0.000 2.226 198 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 198 I C 2.720 178.839 176.117 0.003 0.000 1.100 198 I CA 1.771 63.059 61.300 -0.021 0.000 1.374 198 I CB -0.254 37.709 38.000 -0.061 0.000 1.057 198 I HN 0.232 nan 8.210 nan 0.000 0.413 199 E N 0.714 120.945 120.200 0.052 0.000 2.058 199 E HA -0.344 4.006 4.350 -0.000 0.000 0.194 199 E C 2.196 178.829 176.600 0.055 0.000 0.997 199 E CA 1.782 58.213 56.400 0.052 0.000 0.801 199 E CB -0.153 29.596 29.700 0.082 0.000 0.746 199 E HN 0.559 nan 8.360 nan 0.000 0.450 200 H N 0.457 119.540 119.070 0.022 0.000 2.321 200 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 200 H C 1.990 177.288 175.328 -0.050 0.000 1.087 200 H CA 2.275 58.332 56.048 0.016 0.000 1.319 200 H CB -0.276 29.523 29.762 0.062 0.000 1.379 200 H HN 0.218 nan 8.280 nan 0.000 0.501 201 I N 0.329 120.746 120.570 -0.255 0.000 2.208 201 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 201 I C 2.248 178.205 176.117 -0.266 0.000 1.097 201 I CA 1.302 62.360 61.300 -0.403 0.000 1.363 201 I CB -0.254 37.581 38.000 -0.274 0.000 1.051 201 I HN 0.248 nan 8.210 nan 0.000 0.413 202 K N 0.729 121.038 120.400 -0.151 0.000 2.097 202 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 202 K C 2.074 178.611 176.600 -0.105 0.000 1.050 202 K CA 1.127 57.356 56.287 -0.098 0.000 0.938 202 K CB -0.328 32.137 32.500 -0.058 0.000 0.718 202 K HN 0.096 nan 8.250 nan 0.000 0.442 203 K N 1.303 121.630 120.400 -0.121 0.000 2.147 203 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 203 K C 1.556 178.082 176.600 -0.123 0.000 1.049 203 K CA 0.789 57.020 56.287 -0.095 0.000 0.936 203 K CB -0.014 32.453 32.500 -0.054 0.000 0.722 203 K HN 0.082 nan 8.250 nan 0.000 0.446 204 V N -2.706 117.078 119.914 -0.218 0.000 3.499 204 V HA 0.373 4.493 4.120 -0.000 0.000 0.308 204 V C 0.870 176.893 176.094 -0.118 0.000 1.319 204 V CA 0.285 62.483 62.300 -0.171 0.000 1.194 204 V CB -0.649 31.037 31.823 -0.228 0.000 1.072 204 V HN 0.333 nan 8.190 nan 0.000 0.426 205 G N 0.204 108.944 108.800 -0.100 0.000 2.143 205 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 205 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 205 G C -0.135 174.730 174.900 -0.058 0.000 0.991 205 G CA 0.708 45.768 45.100 -0.066 0.000 0.689 205 G HN 0.591 nan 8.290 nan 0.000 0.522 206 L N -1.463 119.709 121.223 -0.086 0.000 2.341 206 L HA 0.739 5.079 4.340 -0.000 0.000 0.267 206 L C 1.901 178.810 176.870 0.065 0.000 1.022 206 L CA -0.494 54.325 54.840 -0.036 0.000 0.844 206 L CB 0.890 42.825 42.059 -0.208 0.000 1.436 206 L HN 0.883 nan 8.230 nan 0.000 0.483 207 G N -0.035 108.958 108.800 0.321 0.000 2.233 207 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.270 207 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.270 207 G C 0.840 175.748 174.900 0.013 0.000 1.011 207 G CA 0.938 46.108 45.100 0.115 0.000 0.762 207 G HN 0.704 nan 8.290 nan 0.000 0.511 208 K N -0.487 119.931 120.400 0.030 0.000 2.283 208 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 208 K C 2.395 178.988 176.600 -0.012 0.000 1.048 208 K CA 0.993 57.282 56.287 0.003 0.000 0.948 208 K CB -0.004 32.504 32.500 0.013 0.000 0.742 208 K HN 0.391 nan 8.250 nan 0.000 0.458 209 G N 0.817 109.601 108.800 -0.026 0.000 3.126 209 G HA2 0.097 4.057 3.960 -0.000 0.000 0.224 209 G HA3 0.097 4.057 3.960 -0.000 0.000 0.224 209 G C 0.418 175.282 174.900 -0.059 0.000 1.142 209 G CA -0.233 44.846 45.100 -0.035 0.000 0.759 209 G HN 0.236 nan 8.290 nan 0.000 0.550 210 G N 0.511 109.265 108.800 -0.077 0.000 2.441 210 G HA2 0.446 4.406 3.960 -0.000 0.000 0.243 210 G HA3 0.446 4.406 3.960 -0.000 0.000 0.243 210 G C 0.147 175.003 174.900 -0.073 0.000 1.281 210 G CA 0.833 45.878 45.100 -0.092 0.000 0.854 210 G HN 0.964 nan 8.290 nan 0.000 0.560 211 S N 0.764 116.419 115.700 -0.074 0.000 2.636 211 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 211 S C 0.649 175.210 174.600 -0.065 0.000 1.159 211 S CA -0.889 57.274 58.200 -0.062 0.000 0.815 211 S CB 0.738 63.912 63.200 -0.044 0.000 1.130 211 S HN 0.375 nan 8.310 nan 0.000 0.471 212 L N 0.755 121.946 121.223 -0.053 0.000 2.551 212 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 212 L C 2.032 178.875 176.870 -0.045 0.000 1.153 212 L CA 0.745 55.558 54.840 -0.045 0.000 0.851 212 L CB -0.528 41.517 42.059 -0.024 0.000 0.959 212 L HN 0.696 nan 8.230 nan 0.000 0.451 213 K N 0.550 120.925 120.400 -0.043 0.000 2.314 213 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 213 K C 1.032 177.603 176.600 -0.048 0.000 1.045 213 K CA 0.987 57.250 56.287 -0.040 0.000 0.988 213 K CB 0.100 32.584 32.500 -0.028 0.000 0.783 213 K HN 0.410 nan 8.250 nan 0.000 0.484 214 N N -0.908 117.759 118.700 -0.056 0.000 2.143 214 N HA 0.018 4.758 4.740 -0.000 0.000 0.222 214 N C -0.719 174.742 175.510 -0.082 0.000 1.264 214 N CA -0.229 52.784 53.050 -0.062 0.000 0.897 214 N CB 0.994 39.450 38.487 -0.053 0.000 1.092 214 N HN -0.262 nan 8.380 nan 0.000 0.516 215 T N 0.834 115.334 114.554 -0.090 0.000 2.952 215 T HA 0.349 4.699 4.350 -0.000 0.000 0.305 215 T C -1.419 173.223 174.700 -0.096 0.000 1.064 215 T CA -0.637 61.397 62.100 -0.111 0.000 1.008 215 T CB 2.094 70.887 68.868 -0.125 0.000 1.078 215 T HN 0.119 nan 8.240 nan 0.000 0.459 216 L N 4.487 125.653 121.223 -0.096 0.000 2.283 216 L HA 0.596 4.936 4.340 -0.000 0.000 0.287 216 L C -0.850 175.976 176.870 -0.074 0.000 1.073 216 L CA -0.126 54.671 54.840 -0.073 0.000 0.822 216 L CB 0.247 42.258 42.059 -0.079 0.000 1.186 216 L HN 0.467 nan 8.230 nan 0.000 0.436 217 V N 6.966 126.857 119.914 -0.037 0.000 2.370 217 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 217 V C 0.161 176.338 176.094 0.139 0.000 1.029 217 V CA -0.518 61.759 62.300 -0.039 0.000 0.870 217 V CB 1.231 32.985 31.823 -0.114 0.000 0.984 217 V HN 0.623 nan 8.190 nan 0.000 0.451 218 L N 4.111 125.358 121.223 0.041 0.000 2.342 218 L HA 0.894 5.234 4.340 -0.000 0.000 0.271 218 L C 0.693 177.762 176.870 0.331 0.000 1.008 218 L CA -0.406 54.546 54.840 0.186 0.000 0.818 218 L CB 1.911 43.953 42.059 -0.029 0.000 1.296 218 L HN 0.718 nan 8.230 nan 0.000 0.427 219 G N -0.050 109.017 108.800 0.445 0.000 2.820 219 G HA2 0.272 4.232 3.960 -0.000 0.000 0.291 219 G HA3 0.272 4.232 3.960 -0.000 0.000 0.291 219 G C 0.300 175.511 174.900 0.519 0.000 1.323 219 G CA -0.493 44.895 45.100 0.481 0.000 1.055 219 G HN 0.695 nan 8.290 nan 0.000 0.520 220 K N -0.656 120.071 120.400 0.545 0.000 2.113 220 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 220 K C 0.572 177.440 176.600 0.445 0.000 1.047 220 K CA 2.103 58.672 56.287 0.470 0.000 0.928 220 K CB 0.102 32.782 32.500 0.299 0.000 0.716 220 K HN 0.620 nan 8.250 nan 0.000 0.446 221 D N -0.967 119.677 120.400 0.407 0.000 2.740 221 D HA 0.046 4.686 4.640 -0.000 0.000 0.305 221 D C -0.864 175.485 176.300 0.081 0.000 1.583 221 D CA -0.425 53.787 54.000 0.354 0.000 0.790 221 D CB 0.073 40.967 40.800 0.158 0.000 1.187 221 D HN 0.268 nan 8.370 nan 0.000 0.447 222 K N -0.977 119.521 120.400 0.164 0.000 2.536 222 K HA 0.664 4.984 4.320 -0.000 0.000 0.269 222 K C -1.379 175.214 176.600 -0.013 0.000 0.965 222 K CA -1.020 55.199 56.287 -0.114 0.000 0.860 222 K CB 2.437 34.772 32.500 -0.275 0.000 1.423 222 K HN -0.157 nan 8.250 nan 0.000 0.438 223 V N 2.866 122.690 119.914 -0.151 0.000 2.350 223 V HA 0.173 4.293 4.120 -0.000 0.000 0.285 223 V C -0.106 175.925 176.094 -0.106 0.000 1.014 223 V CA -0.607 61.676 62.300 -0.028 0.000 0.831 223 V CB 0.507 32.309 31.823 -0.035 0.000 1.000 223 V HN 0.772 nan 8.190 nan 0.000 0.433 224 Y N 1.908 122.209 120.300 0.001 0.000 2.242 224 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 224 Y C 1.375 177.257 175.900 -0.031 0.000 1.137 224 Y CA 0.509 58.602 58.100 -0.013 0.000 1.181 224 Y CB -0.161 38.293 38.460 -0.011 0.000 0.989 224 Y HN 0.592 nan 8.280 nan 0.000 0.527 225 N N 2.936 121.701 118.700 0.108 0.000 2.440 225 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 225 N C -1.708 173.797 175.510 -0.009 0.000 1.239 225 N CA -0.624 52.443 53.050 0.029 0.000 0.909 225 N CB 0.244 38.725 38.487 -0.010 0.000 1.066 225 N HN 0.119 nan 8.380 nan 0.000 0.474 226 P HA -0.203 nan 4.420 nan 0.000 0.220 226 P C 0.707 177.977 177.300 -0.051 0.000 1.148 226 P CA 1.179 64.260 63.100 -0.032 0.000 0.803 226 P CB 0.309 31.995 31.700 -0.023 0.000 0.782 227 E N 0.499 120.665 120.200 -0.057 0.000 2.482 227 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 227 E C 1.146 177.690 176.600 -0.093 0.000 1.047 227 E CA 0.896 57.250 56.400 -0.078 0.000 0.869 227 E CB -0.927 28.721 29.700 -0.087 0.000 0.836 227 E HN 0.200 nan 8.360 nan 0.000 0.520 228 G N 1.280 110.030 108.800 -0.083 0.000 2.645 228 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 228 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 228 G C -0.366 174.469 174.900 -0.108 0.000 1.322 228 G CA 0.013 45.057 45.100 -0.092 0.000 0.898 228 G HN 0.242 nan 8.290 nan 0.000 0.573 229 L N 0.433 121.590 121.223 -0.111 0.000 2.350 229 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 229 L C 2.037 178.779 176.870 -0.214 0.000 1.099 229 L CA -0.660 54.100 54.840 -0.133 0.000 0.808 229 L CB 1.229 43.237 42.059 -0.085 0.000 1.149 229 L HN 0.705 nan 8.230 nan 0.000 0.442 230 R N 1.641 121.951 120.500 -0.316 0.000 2.148 230 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 230 R C -0.708 175.057 176.300 -0.892 0.000 1.088 230 R CA 1.010 56.731 56.100 -0.631 0.000 0.985 230 R CB 0.085 29.919 30.300 -0.776 0.000 0.880 230 R HN 0.443 nan 8.270 nan 0.000 0.451 231 Y N -0.817 119.406 120.300 -0.127 0.000 2.544 231 Y HA 0.062 4.612 4.550 -0.000 0.000 0.342 231 Y C 0.832 176.679 175.900 -0.087 0.000 1.062 231 Y CA -1.233 56.804 58.100 -0.104 0.000 1.023 231 Y CB 1.088 39.468 38.460 -0.134 0.000 1.308 231 Y HN -0.149 nan 8.280 nan 0.000 0.457 232 E N 0.887 121.150 120.200 0.105 0.000 2.267 232 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 232 E C -0.141 176.490 176.600 0.052 0.000 0.998 232 E CA 1.858 58.299 56.400 0.067 0.000 0.830 232 E CB -0.251 29.495 29.700 0.075 0.000 0.751 232 E HN 0.800 nan 8.360 nan 0.000 0.491 233 N N 0.483 119.216 118.700 0.055 0.000 2.338 233 N HA 0.026 4.766 4.740 -0.000 0.000 0.251 233 N C 1.004 176.456 175.510 -0.098 0.000 1.199 233 N CA 0.131 53.179 53.050 -0.003 0.000 0.879 233 N CB 0.443 38.973 38.487 0.072 0.000 1.159 233 N HN 0.265 nan 8.380 nan 0.000 0.514 234 E N 1.059 121.226 120.200 -0.055 0.000 2.097 234 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 234 E C -0.896 175.591 176.600 -0.189 0.000 1.000 234 E CA 1.444 57.816 56.400 -0.048 0.000 0.804 234 E CB -0.492 29.209 29.700 0.003 0.000 0.740 234 E HN 0.272 nan 8.360 nan 0.000 0.454 235 P HA -0.183 nan 4.420 nan 0.000 0.215 235 P C 1.643 178.825 177.300 -0.197 0.000 1.157 235 P CA 2.163 64.827 63.100 -0.727 0.000 0.868 235 P CB -0.141 30.675 31.700 -1.473 0.000 0.788 236 V N -2.314 117.560 119.914 -0.067 0.000 2.548 236 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 236 V C 2.150 178.221 176.094 -0.040 0.000 1.055 236 V CA 1.348 63.704 62.300 0.093 0.000 1.065 236 V CB -1.323 30.708 31.823 0.346 0.000 0.681 236 V HN -0.018 nan 8.190 nan 0.000 0.462 237 R N -0.195 120.178 120.500 -0.212 0.000 2.092 237 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 237 R C 2.379 178.575 176.300 -0.173 0.000 1.119 237 R CA 1.850 57.701 56.100 -0.416 0.000 0.970 237 R CB -0.595 29.251 30.300 -0.757 0.000 0.864 237 R HN 0.706 nan 8.270 nan 0.000 0.440 238 H N 1.118 120.110 119.070 -0.130 0.000 2.389 238 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 238 H C 1.735 177.082 175.328 0.031 0.000 1.081 238 H CA 1.364 57.410 56.048 -0.003 0.000 1.345 238 H CB 0.297 30.115 29.762 0.092 0.000 1.393 238 H HN -0.138 nan 8.280 nan 0.000 0.520 239 K N 0.008 120.347 120.400 -0.101 0.000 2.097 239 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 239 K C 2.253 178.668 176.600 -0.308 0.000 1.049 239 K CA 0.940 56.985 56.287 -0.404 0.000 0.933 239 K CB -0.469 31.281 32.500 -1.250 0.000 0.717 239 K HN 0.232 nan 8.250 nan 0.000 0.442 240 V N 1.115 120.943 119.914 -0.144 0.000 2.307 240 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 240 V C 2.116 178.171 176.094 -0.066 0.000 1.045 240 V CA 1.545 63.856 62.300 0.019 0.000 1.024 240 V CB -0.552 31.380 31.823 0.182 0.000 0.651 240 V HN 0.124 nan 8.190 nan 0.000 0.449 241 F N 1.607 121.392 119.950 -0.274 0.000 2.095 241 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 241 F C 2.183 177.836 175.800 -0.245 0.000 1.104 241 F CA 2.098 59.906 58.000 -0.321 0.000 1.232 241 F CB -0.474 38.269 39.000 -0.428 0.000 0.987 241 F HN 0.230 nan 8.300 nan 0.000 0.475 242 D N 0.280 120.507 120.400 -0.288 0.000 2.097 242 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 242 D C 2.300 178.519 176.300 -0.135 0.000 0.989 242 D CA 1.460 55.351 54.000 -0.181 0.000 0.827 242 D CB -0.772 39.955 40.800 -0.123 0.000 0.966 242 D HN 0.326 nan 8.370 nan 0.000 0.456 243 L N 1.019 122.163 121.223 -0.132 0.000 2.042 243 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 243 L C 2.116 178.895 176.870 -0.151 0.000 1.076 243 L CA 1.346 56.125 54.840 -0.101 0.000 0.749 243 L CB -0.577 41.449 42.059 -0.055 0.000 0.893 243 L HN 0.026 nan 8.230 nan 0.000 0.432 244 I N -0.668 119.778 120.570 -0.206 0.000 2.361 244 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 244 I C 2.383 178.461 176.117 -0.064 0.000 1.133 244 I CA 1.156 62.331 61.300 -0.208 0.000 1.413 244 I CB -0.930 36.850 38.000 -0.367 0.000 1.073 244 I HN 0.435 nan 8.210 nan 0.000 0.424 245 G N 0.288 108.981 108.800 -0.179 0.000 2.394 245 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 245 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 245 G C 1.268 176.175 174.900 0.013 0.000 1.165 245 G CA 0.626 45.670 45.100 -0.093 0.000 0.784 245 G HN 0.260 nan 8.290 nan 0.000 0.535 246 D N 0.531 120.929 120.400 -0.003 0.000 2.178 246 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 246 D C 2.585 178.885 176.300 0.001 0.000 0.974 246 D CA 0.312 54.323 54.000 0.018 0.000 0.841 246 D CB -0.144 40.687 40.800 0.051 0.000 0.953 246 D HN 0.266 nan 8.370 nan 0.000 0.478 247 L N -0.056 121.152 121.223 -0.024 0.000 2.191 247 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 247 L C 2.220 179.085 176.870 -0.008 0.000 1.103 247 L CA 0.653 55.461 54.840 -0.052 0.000 0.769 247 L CB -0.314 41.678 42.059 -0.112 0.000 0.908 247 L HN 0.065 nan 8.230 nan 0.000 0.438 248 Y N 0.520 120.698 120.300 -0.203 0.000 2.639 248 Y HA -0.091 4.458 4.550 -0.000 0.000 0.297 248 Y C 2.023 177.806 175.900 -0.194 0.000 1.151 248 Y CA 0.544 58.412 58.100 -0.387 0.000 1.335 248 Y CB -0.373 37.861 38.460 -0.377 0.000 0.994 248 Y HN 0.145 nan 8.280 nan 0.000 0.548 249 L N -0.664 120.556 121.223 -0.005 0.000 2.622 249 L HA -0.154 4.186 4.340 -0.000 0.000 0.233 249 L C 1.849 178.733 176.870 0.024 0.000 1.156 249 L CA 0.346 55.181 54.840 -0.009 0.000 0.866 249 L CB -0.365 41.724 42.059 0.051 0.000 0.980 249 L HN 0.166 nan 8.230 nan 0.000 0.448 250 L N -0.436 120.757 121.223 -0.051 0.000 2.478 250 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 250 L C 1.685 178.541 176.870 -0.023 0.000 1.140 250 L CA 0.895 55.658 54.840 -0.130 0.000 0.842 250 L CB -0.247 41.494 42.059 -0.530 0.000 0.953 250 L HN 0.505 nan 8.230 nan 0.000 0.452 251 G N -0.659 108.106 108.800 -0.057 0.000 2.218 251 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 251 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 251 G C 0.203 175.079 174.900 -0.039 0.000 0.994 251 G CA 0.085 45.143 45.100 -0.070 0.000 0.637 251 G HN 0.457 nan 8.290 nan 0.000 0.505 252 S N -1.270 114.496 115.700 0.110 0.000 2.587 252 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 252 S C -3.500 171.317 174.600 0.360 0.000 1.154 252 S CA -1.064 57.278 58.200 0.237 0.000 0.824 252 S CB 2.156 65.448 63.200 0.155 0.000 1.118 252 S HN 0.116 nan 8.310 nan 0.000 0.462 253 P HA 0.211 nan 4.420 nan 0.000 0.264 253 P C -0.922 176.696 177.300 0.531 0.000 1.183 253 P CA -0.097 63.180 63.100 0.295 0.000 0.763 253 P CB 0.301 32.168 31.700 0.278 0.000 0.807 254 V N 5.046 125.359 119.914 0.664 0.000 2.472 254 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 254 V C 0.274 176.653 176.094 0.473 0.000 1.037 254 V CA -0.334 62.312 62.300 0.577 0.000 0.908 254 V CB 1.526 33.656 31.823 0.512 0.000 0.985 254 V HN 0.358 nan 8.190 nan 0.000 0.454 255 K N 3.371 124.017 120.400 0.410 0.000 2.483 255 K HA 0.794 5.113 4.320 -0.000 0.000 0.256 255 K C -0.013 176.740 176.600 0.255 0.000 0.961 255 K CA -0.170 56.260 56.287 0.238 0.000 0.873 255 K CB 1.611 34.148 32.500 0.062 0.000 1.107 255 K HN 1.036 nan 8.250 nan 0.000 0.432 256 G N 1.290 110.248 108.800 0.262 0.000 2.368 256 G HA2 0.222 4.182 3.960 -0.000 0.000 0.293 256 G HA3 0.222 4.182 3.960 -0.000 0.000 0.293 256 G C -1.718 173.190 174.900 0.013 0.000 1.467 256 G CA -0.793 44.340 45.100 0.054 0.000 0.804 256 G HN 0.267 nan 8.290 nan 0.000 0.535 257 K N 0.344 120.594 120.400 -0.250 0.000 2.307 257 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 257 K C -1.335 175.097 176.600 -0.279 0.000 0.973 257 K CA -0.633 55.603 56.287 -0.086 0.000 0.846 257 K CB 0.715 33.186 32.500 -0.049 0.000 1.100 257 K HN 0.239 nan 8.250 nan 0.000 0.438 258 F N 3.263 123.300 119.950 0.144 0.000 2.508 258 F HA 0.365 4.892 4.527 -0.000 0.000 0.325 258 F C -0.725 175.199 175.800 0.207 0.000 1.090 258 F CA -0.930 57.166 58.000 0.160 0.000 0.945 258 F CB 1.338 40.422 39.000 0.140 0.000 1.156 258 F HN 0.395 nan 8.300 nan 0.000 0.463 259 Y N 1.666 122.111 120.300 0.242 0.000 2.329 259 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 259 Y C -0.936 175.052 175.900 0.147 0.000 0.992 259 Y CA -0.747 57.451 58.100 0.162 0.000 1.151 259 Y CB 1.608 40.120 38.460 0.087 0.000 1.150 259 Y HN 0.528 nan 8.280 nan 0.000 0.450 260 S N 7.240 122.620 115.700 -0.533 0.000 2.449 260 S HA 0.514 4.984 4.470 -0.000 0.000 0.310 260 S C -1.609 172.466 174.600 -0.876 0.000 1.096 260 S CA -0.455 57.457 58.200 -0.480 0.000 1.095 260 S CB 0.197 63.313 63.200 -0.139 0.000 1.007 260 S HN 0.555 nan 8.310 nan 0.000 0.474 261 F N 6.127 125.643 119.950 -0.723 0.000 2.332 261 F HA 0.536 5.063 4.527 -0.000 0.000 0.368 261 F C 0.896 176.448 175.800 -0.413 0.000 1.110 261 F CA -0.619 57.034 58.000 -0.578 0.000 1.087 261 F CB 0.197 39.069 39.000 -0.213 0.000 1.235 261 F HN 0.906 nan 8.300 nan 0.000 0.470 262 R N 2.442 122.303 120.500 -1.065 0.000 3.875 262 R HA -0.190 4.150 4.340 -0.000 0.000 0.321 262 R C 0.666 176.834 176.300 -0.220 0.000 1.196 262 R CA 0.564 56.271 56.100 -0.655 0.000 0.868 262 R CB -2.085 27.720 30.300 -0.826 0.000 1.333 262 R HN 0.834 nan 8.270 nan 0.000 0.522 263 G N -0.161 108.556 108.800 -0.139 0.000 2.636 263 G HA2 0.509 4.469 3.960 -0.000 0.000 0.246 263 G HA3 0.509 4.469 3.960 -0.000 0.000 0.246 263 G C 0.422 175.403 174.900 0.134 0.000 1.216 263 G CA 0.291 45.420 45.100 0.048 0.000 0.854 263 G HN 0.294 nan 8.290 nan 0.000 0.572 264 G N -2.030 106.788 108.800 0.030 0.000 2.727 264 G HA2 0.444 4.404 3.960 -0.000 0.000 0.289 264 G HA3 0.444 4.404 3.960 -0.000 0.000 0.289 264 G C 0.453 175.302 174.900 -0.084 0.000 1.418 264 G CA -0.417 44.639 45.100 -0.073 0.000 0.818 264 G HN 0.482 nan 8.290 nan 0.000 0.486 265 H N 0.123 119.187 119.070 -0.010 0.000 2.353 265 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 265 H C 2.834 178.146 175.328 -0.027 0.000 1.103 265 H CA 1.969 57.998 56.048 -0.032 0.000 1.293 265 H CB -0.310 29.411 29.762 -0.067 0.000 1.372 265 H HN 0.326 nan 8.280 nan 0.000 0.501 266 S N 0.602 116.353 115.700 0.085 0.000 2.348 266 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 266 S C 2.298 176.922 174.600 0.040 0.000 1.033 266 S CA 0.988 59.216 58.200 0.047 0.000 1.010 266 S CB -0.394 62.821 63.200 0.026 0.000 0.891 266 S HN 0.150 nan 8.310 nan 0.000 0.442 267 L N 2.523 123.766 121.223 0.034 0.000 2.141 267 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 267 L C 1.641 178.536 176.870 0.041 0.000 1.094 267 L CA 1.470 56.331 54.840 0.036 0.000 0.763 267 L CB -0.867 41.212 42.059 0.033 0.000 0.908 267 L HN 0.128 nan 8.230 nan 0.000 0.437 268 N N -0.624 118.102 118.700 0.043 0.000 2.084 268 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 268 N C 1.881 177.408 175.510 0.028 0.000 1.030 268 N CA 1.771 54.844 53.050 0.038 0.000 0.849 268 N CB -0.628 37.885 38.487 0.043 0.000 1.012 268 N HN 0.244 nan 8.380 nan 0.000 0.423 269 V N 1.450 121.385 119.914 0.036 0.000 2.427 269 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 269 V C 2.397 178.491 176.094 -0.001 0.000 1.051 269 V CA 1.319 63.631 62.300 0.019 0.000 1.048 269 V CB -0.449 31.394 31.823 0.033 0.000 0.666 269 V HN 0.351 nan 8.190 nan 0.000 0.456 270 K N -0.024 120.384 120.400 0.013 0.000 2.063 270 K HA -0.226 4.093 4.320 -0.000 0.000 0.208 270 K C 2.161 178.762 176.600 0.002 0.000 1.048 270 K CA 1.764 58.056 56.287 0.007 0.000 0.928 270 K CB -0.221 32.292 32.500 0.021 0.000 0.713 270 K HN 0.366 nan 8.250 nan 0.000 0.442 271 L N 0.850 122.086 121.223 0.022 0.000 2.017 271 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 271 L C 1.999 178.873 176.870 0.006 0.000 1.073 271 L CA 1.410 56.277 54.840 0.045 0.000 0.745 271 L CB -0.485 41.632 42.059 0.096 0.000 0.894 271 L HN -0.013 nan 8.230 nan 0.000 0.432 272 V N 0.032 119.922 119.914 -0.040 0.000 2.287 272 V HA -0.344 3.775 4.120 -0.000 0.000 0.248 272 V C 2.644 178.576 176.094 -0.269 0.000 1.053 272 V CA 2.287 64.507 62.300 -0.135 0.000 1.027 272 V CB -0.686 31.066 31.823 -0.119 0.000 0.646 272 V HN 0.490 nan 8.190 nan 0.000 0.447 273 K N -0.536 119.708 120.400 -0.260 0.000 2.097 273 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 273 K C 2.157 178.651 176.600 -0.177 0.000 1.050 273 K CA 1.474 57.555 56.287 -0.344 0.000 0.938 273 K CB -0.151 32.243 32.500 -0.177 0.000 0.718 273 K HN 0.548 nan 8.250 nan 0.000 0.442 274 E N 0.741 120.896 120.200 -0.075 0.000 2.107 274 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 274 E C 2.023 178.638 176.600 0.025 0.000 0.982 274 E CA 0.642 57.035 56.400 -0.012 0.000 0.809 274 E CB 0.051 29.761 29.700 0.017 0.000 0.756 274 E HN 0.220 nan 8.360 nan 0.000 0.459 275 L N 0.445 121.690 121.223 0.037 0.000 2.093 275 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 275 L C 2.531 179.534 176.870 0.221 0.000 1.085 275 L CA 0.936 55.867 54.840 0.152 0.000 0.755 275 L CB -0.352 41.807 42.059 0.167 0.000 0.904 275 L HN 0.143 nan 8.230 nan 0.000 0.435 276 A N 0.039 122.884 122.820 0.041 0.000 1.898 276 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 276 A C 2.293 179.949 177.584 0.121 0.000 1.181 276 A CA 1.503 53.600 52.037 0.100 0.000 0.620 276 A CB -0.294 18.614 19.000 -0.152 0.000 0.819 276 A HN 0.289 nan 8.150 nan 0.000 0.442 277 K N 0.029 120.457 120.400 0.047 0.000 2.032 277 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 277 K C 1.905 178.549 176.600 0.072 0.000 1.048 277 K CA 1.724 58.043 56.287 0.054 0.000 0.927 277 K CB -0.191 32.325 32.500 0.027 0.000 0.712 277 K HN 0.396 nan 8.250 nan 0.000 0.441 278 K N 0.281 120.732 120.400 0.085 0.000 2.360 278 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 278 K C 0.375 177.020 176.600 0.075 0.000 1.046 278 K CA 0.795 57.128 56.287 0.076 0.000 0.945 278 K CB 0.146 32.696 32.500 0.082 0.000 0.750 278 K HN 0.133 nan 8.250 nan 0.000 0.464 279 Q N -1.250 118.619 119.800 0.115 0.000 2.340 279 Q HA -0.185 4.155 4.340 -0.000 0.000 0.174 279 Q C -0.080 175.922 176.000 0.004 0.000 0.585 279 Q CA 1.076 56.933 55.803 0.090 0.000 1.358 279 Q CB -1.567 27.196 28.738 0.041 0.000 1.286 279 Q HN 0.250 nan 8.270 nan 0.000 0.940 280 K N 0.000 120.411 120.400 0.019 0.000 2.780 280 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 280 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 280 K CB 0.000 32.570 32.500 0.117 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543