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 1pxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.453 32.600 -0.245 0.000 1.302 2 E N 1.652 121.845 120.200 -0.013 0.000 2.172 2 E HA -0.223 4.131 4.350 0.006 0.000 0.213 2 E C 0.850 177.432 176.600 -0.029 0.000 1.051 2 E CA 2.526 58.916 56.400 -0.017 0.000 0.860 2 E CB -0.155 29.530 29.700 -0.025 0.000 0.755 2 E HN 0.605 nan 8.360 nan 0.000 0.462 3 N N -0.348 118.334 118.700 -0.030 0.000 2.571 3 N HA -0.022 4.721 4.740 0.006 0.000 0.189 3 N C -0.668 174.527 175.510 -0.523 0.000 1.154 3 N CA 0.554 53.455 53.050 -0.249 0.000 0.907 3 N CB 0.197 38.489 38.487 -0.325 0.000 0.977 3 N HN 0.064 nan 8.380 nan 0.000 0.449 4 F N 0.470 120.364 119.950 -0.094 0.000 2.539 4 F HA 0.242 4.773 4.527 0.006 0.000 0.318 4 F C -0.137 175.604 175.800 -0.098 0.000 1.135 4 F CA -1.242 56.703 58.000 -0.090 0.000 0.915 4 F CB 1.504 40.446 39.000 -0.098 0.000 1.176 4 F HN -0.139 nan 8.300 nan 0.000 0.440 5 Q N 2.545 122.379 119.800 0.057 0.000 2.400 5 Q HA 0.456 4.800 4.340 0.006 0.000 0.255 5 Q C -1.101 174.898 176.000 -0.002 0.000 1.008 5 Q CA -0.948 54.854 55.803 -0.001 0.000 0.841 5 Q CB 1.273 29.992 28.738 -0.031 0.000 1.220 5 Q HN 0.468 nan 8.270 nan 0.000 0.474 6 K N 1.825 122.195 120.400 -0.051 0.000 2.451 6 K HA -0.006 4.318 4.320 0.006 0.000 0.280 6 K C 0.881 177.455 176.600 -0.043 0.000 1.020 6 K CA 0.281 56.520 56.287 -0.079 0.000 1.008 6 K CB 1.040 33.368 32.500 -0.287 0.000 0.917 6 K HN 0.681 nan 8.250 nan 0.000 0.478 7 V N -0.075 119.835 119.914 -0.006 0.000 2.795 7 V HA 0.054 4.177 4.120 0.006 0.000 0.243 7 V C 0.339 176.453 176.094 0.034 0.000 1.069 7 V CA 0.869 63.166 62.300 -0.006 0.000 1.089 7 V CB -0.542 31.259 31.823 -0.036 0.000 0.756 7 V HN 0.990 nan 8.190 nan 0.000 0.471 8 E N -0.223 120.035 120.200 0.097 0.000 2.417 8 E HA 0.336 4.689 4.350 0.006 0.000 0.280 8 E C -1.243 175.546 176.600 0.314 0.000 1.112 8 E CA -0.978 55.519 56.400 0.161 0.000 0.863 8 E CB 1.095 30.856 29.700 0.101 0.000 1.346 8 E HN 0.152 nan 8.360 nan 0.000 0.443 9 K N 1.590 122.160 120.400 0.283 0.000 2.258 9 K HA 0.336 4.660 4.320 0.006 0.000 0.284 9 K C 0.194 176.820 176.600 0.043 0.000 1.051 9 K CA -0.360 56.005 56.287 0.129 0.000 0.923 9 K CB 0.606 33.148 32.500 0.071 0.000 1.046 9 K HN 0.599 nan 8.250 nan 0.000 0.474 10 I N 2.434 122.998 120.570 -0.010 0.000 3.783 10 I HA 0.195 4.369 4.170 0.006 0.000 0.310 10 I C 0.918 177.029 176.117 -0.011 0.000 1.274 10 I CA 0.100 61.423 61.300 0.038 0.000 1.294 10 I CB 0.347 38.405 38.000 0.096 0.000 1.051 10 I HN 0.884 nan 8.210 nan 0.000 0.435 11 G N 1.177 109.935 108.800 -0.069 0.000 2.368 11 G HA2 0.049 4.013 3.960 0.006 0.000 0.302 11 G HA3 0.049 4.013 3.960 0.006 0.000 0.302 11 G C -1.582 173.281 174.900 -0.062 0.000 1.329 11 G CA -0.864 44.204 45.100 -0.054 0.000 0.935 11 G HN -0.038 nan 8.290 nan 0.000 0.590 12 E N 0.255 120.444 120.200 -0.018 0.000 2.109 12 E HA 0.550 4.904 4.350 0.006 0.000 0.278 12 E C 0.613 177.252 176.600 0.065 0.000 0.954 12 E CA -0.140 56.300 56.400 0.066 0.000 0.779 12 E CB 1.458 31.162 29.700 0.006 0.000 1.093 12 E HN 0.901 nan 8.360 nan 0.000 0.401 13 G N 1.190 110.039 108.800 0.082 0.000 2.522 13 G HA2 0.213 4.177 3.960 0.006 0.000 0.304 13 G HA3 0.213 4.177 3.960 0.006 0.000 0.304 13 G C 0.833 175.746 174.900 0.023 0.000 1.210 13 G CA -0.397 44.718 45.100 0.025 0.000 0.960 13 G HN 0.316 nan 8.290 nan 0.000 0.497 14 T N -0.342 114.150 114.554 -0.104 0.000 2.833 14 T HA -0.132 4.222 4.350 0.006 0.000 0.269 14 T C 1.065 175.530 174.700 -0.392 0.000 1.054 14 T CA 1.592 63.522 62.100 -0.284 0.000 1.135 14 T CB -0.255 68.316 68.868 -0.495 0.000 0.869 14 T HN 0.440 nan 8.240 nan 0.000 0.466 15 Y N 0.891 121.164 120.300 -0.045 0.000 2.636 15 Y HA 0.528 5.081 4.550 0.006 0.000 0.260 15 Y C 1.250 176.952 175.900 -0.330 0.000 1.177 15 Y CA -0.459 57.544 58.100 -0.162 0.000 1.209 15 Y CB 0.392 38.770 38.460 -0.137 0.000 1.166 15 Y HN 0.329 nan 8.280 nan 0.000 0.531 16 G N -0.977 107.620 108.800 -0.339 0.000 2.353 16 G HA2 0.081 4.044 3.960 0.006 0.000 0.424 16 G HA3 0.081 4.044 3.960 0.006 0.000 0.424 16 G C -1.546 173.112 174.900 -0.403 0.000 1.320 16 G CA -1.103 43.549 45.100 -0.746 0.000 0.995 16 G HN -0.115 nan 8.290 nan 0.000 0.580 17 V N -0.312 119.389 119.914 -0.355 0.000 2.715 17 V HA 0.448 4.572 4.120 0.006 0.000 0.299 17 V C 0.751 176.708 176.094 -0.229 0.000 1.054 17 V CA -0.355 61.835 62.300 -0.184 0.000 1.077 17 V CB 1.303 33.004 31.823 -0.204 0.000 0.972 17 V HN 0.828 nan 8.190 nan 0.000 0.484 18 V N 5.184 124.934 119.914 -0.273 0.000 2.384 18 V HA 0.452 4.575 4.120 0.006 0.000 0.287 18 V C -0.865 175.066 176.094 -0.271 0.000 1.020 18 V CA -0.644 61.563 62.300 -0.154 0.000 0.850 18 V CB 1.115 32.913 31.823 -0.041 0.000 0.987 18 V HN 0.700 nan 8.190 nan 0.000 0.436 19 Y N 2.669 123.018 120.300 0.081 0.000 2.468 19 Y HA 0.501 5.055 4.550 0.006 0.000 0.342 19 Y C 0.320 176.261 175.900 0.069 0.000 1.021 19 Y CA -0.977 57.163 58.100 0.067 0.000 1.079 19 Y CB 1.767 40.253 38.460 0.044 0.000 1.226 19 Y HN 0.502 nan 8.280 nan 0.000 0.460 20 K N 2.096 122.625 120.400 0.216 0.000 2.234 20 K HA 0.800 5.124 4.320 0.006 0.000 0.282 20 K C -1.059 175.557 176.600 0.027 0.000 1.039 20 K CA -0.196 56.108 56.287 0.028 0.000 0.928 20 K CB 0.508 32.925 32.500 -0.138 0.000 1.039 20 K HN 0.823 nan 8.250 nan 0.000 0.470 21 A N 3.853 126.673 122.820 -0.001 0.000 2.593 21 A HA 0.569 4.893 4.320 0.006 0.000 0.290 21 A C -1.515 176.103 177.584 0.057 0.000 1.126 21 A CA -0.917 51.156 52.037 0.060 0.000 0.695 21 A CB 1.543 20.636 19.000 0.155 0.000 1.290 21 A HN 0.800 nan 8.150 nan 0.000 0.414 22 R N 1.446 121.988 120.500 0.070 0.000 2.480 22 R HA 0.275 4.619 4.340 0.006 0.000 0.306 22 R C -1.107 175.162 176.300 -0.052 0.000 0.958 22 R CA -0.621 55.484 56.100 0.010 0.000 0.861 22 R CB 0.995 31.271 30.300 -0.041 0.000 1.171 22 R HN 0.831 nan 8.270 nan 0.000 0.445 23 N N 3.796 122.416 118.700 -0.135 0.000 2.452 23 N HA -0.014 4.729 4.740 0.006 0.000 0.266 23 N C 0.083 175.401 175.510 -0.321 0.000 1.175 23 N CA 0.432 53.195 53.050 -0.478 0.000 0.945 23 N CB 1.113 39.392 38.487 -0.346 0.000 1.063 23 N HN 0.645 nan 8.380 nan 0.000 0.472 24 K N 2.531 122.715 120.400 -0.360 0.000 2.211 24 K HA -0.109 4.215 4.320 0.006 0.000 0.203 24 K C 1.362 177.858 176.600 -0.173 0.000 1.050 24 K CA 1.102 57.261 56.287 -0.214 0.000 0.945 24 K CB 0.015 32.403 32.500 -0.188 0.000 0.732 24 K HN 0.540 nan 8.250 nan 0.000 0.451 25 L N -2.122 118.978 121.223 -0.205 0.000 2.607 25 L HA 0.186 4.529 4.340 0.006 0.000 0.228 25 L C 1.417 178.222 176.870 -0.108 0.000 1.123 25 L CA 0.662 55.419 54.840 -0.139 0.000 0.890 25 L CB -0.046 41.933 42.059 -0.134 0.000 1.103 25 L HN -0.035 nan 8.230 nan 0.000 0.468 26 T N -6.054 108.430 114.554 -0.117 0.000 2.992 26 T HA 0.453 4.807 4.350 0.006 0.000 0.255 26 T C 1.502 176.167 174.700 -0.059 0.000 0.938 26 T CA 0.458 62.513 62.100 -0.074 0.000 0.895 26 T CB 0.296 69.128 68.868 -0.060 0.000 1.221 26 T HN 0.503 nan 8.240 nan 0.000 0.512 27 G N 1.563 110.317 108.800 -0.076 0.000 2.184 27 G HA2 -0.264 3.699 3.960 0.006 0.000 0.264 27 G HA3 -0.264 3.699 3.960 0.006 0.000 0.264 27 G C -0.083 174.797 174.900 -0.033 0.000 0.975 27 G CA 0.402 45.469 45.100 -0.054 0.000 0.642 27 G HN 0.880 nan 8.290 nan 0.000 0.536 28 E N 0.706 120.892 120.200 -0.023 0.000 2.354 28 E HA 0.496 4.849 4.350 0.006 0.000 0.269 28 E C 0.837 177.447 176.600 0.017 0.000 1.036 28 E CA 0.045 56.452 56.400 0.012 0.000 0.876 28 E CB 1.252 30.974 29.700 0.036 0.000 1.009 28 E HN 1.118 nan 8.360 nan 0.000 0.416 29 V N 3.497 123.416 119.914 0.008 0.000 2.567 29 V HA 0.757 4.881 4.120 0.006 0.000 0.289 29 V C 0.074 176.181 176.094 0.021 0.000 1.049 29 V CA -0.161 62.107 62.300 -0.054 0.000 0.969 29 V CB 0.893 32.596 31.823 -0.199 0.000 0.995 29 V HN 0.608 nan 8.190 nan 0.000 0.471 30 V N 1.136 121.077 119.914 0.045 0.000 3.165 30 V HA 1.029 5.153 4.120 0.006 0.000 0.309 30 V C -0.021 176.202 176.094 0.216 0.000 1.267 30 V CA -0.604 61.808 62.300 0.187 0.000 1.067 30 V CB 1.479 33.433 31.823 0.219 0.000 1.082 30 V HN 1.793 nan 8.190 nan 0.000 0.451 31 A N 1.582 124.592 122.820 0.317 0.000 2.267 31 A HA 0.797 5.120 4.320 0.006 0.000 0.315 31 A C -0.752 176.978 177.584 0.243 0.000 1.297 31 A CA -0.458 51.775 52.037 0.326 0.000 0.865 31 A CB 0.418 19.625 19.000 0.345 0.000 1.165 31 A HN 1.011 nan 8.150 nan 0.000 0.513 32 L N 2.918 124.244 121.223 0.172 0.000 2.295 32 L HA 0.494 4.837 4.340 0.006 0.000 0.285 32 L C -0.412 176.557 176.870 0.166 0.000 1.035 32 L CA -0.394 54.502 54.840 0.095 0.000 0.806 32 L CB 1.393 43.451 42.059 -0.003 0.000 1.214 32 L HN 0.686 nan 8.230 nan 0.000 0.426 33 K N 5.081 125.579 120.400 0.163 0.000 2.345 33 K HA 0.448 4.771 4.320 0.006 0.000 0.255 33 K C -1.256 175.399 176.600 0.091 0.000 0.934 33 K CA -0.866 55.504 56.287 0.138 0.000 0.801 33 K CB 2.409 35.025 32.500 0.193 0.000 1.137 33 K HN 0.421 nan 8.250 nan 0.000 0.424 34 K N 3.097 123.513 120.400 0.027 0.000 2.183 34 K HA 0.419 4.742 4.320 0.006 0.000 0.274 34 K C -0.342 176.103 176.600 -0.258 0.000 1.009 34 K CA -0.774 55.436 56.287 -0.128 0.000 0.888 34 K CB 1.022 33.501 32.500 -0.035 0.000 1.078 34 K HN 0.326 nan 8.250 nan 0.000 0.459 35 I N 3.875 124.223 120.570 -0.371 0.000 2.362 35 I HA 0.317 4.490 4.170 0.006 0.000 0.289 35 I C 0.247 176.125 176.117 -0.399 0.000 0.994 35 I CA -0.596 60.455 61.300 -0.415 0.000 1.158 35 I CB 0.892 38.550 38.000 -0.570 0.000 1.315 35 I HN 0.653 nan 8.210 nan 0.000 0.451 42 E N 2.047 122.249 120.200 0.004 0.000 2.367 42 E HA 0.348 4.701 4.350 0.006 0.000 0.204 42 E C 1.485 178.100 176.600 0.025 0.000 0.840 42 E CA 0.811 57.220 56.400 0.015 0.000 1.051 42 E CB 0.881 30.592 29.700 0.018 0.000 1.051 42 E HN 1.012 nan 8.360 nan 0.000 0.509 43 G N 0.712 109.531 108.800 0.031 0.000 2.407 43 G HA2 -0.104 3.859 3.960 0.006 0.000 0.210 43 G HA3 -0.104 3.859 3.960 0.006 0.000 0.210 43 G C -0.095 174.869 174.900 0.106 0.000 1.015 43 G CA -0.359 44.783 45.100 0.071 0.000 0.807 43 G HN 0.142 nan 8.290 nan 0.000 0.539 44 V N 0.107 120.040 119.914 0.031 0.000 3.478 44 V HA -0.120 4.004 4.120 0.006 0.000 0.490 44 V C -1.229 174.868 176.094 0.005 0.000 0.682 44 V CA -0.088 62.200 62.300 -0.020 0.000 2.029 44 V CB -0.820 30.907 31.823 -0.159 0.000 2.466 44 V HN 0.684 nan 8.190 nan 0.000 0.504 45 P HA 0.215 nan 4.420 nan 0.000 0.271 45 P C 1.160 178.464 177.300 0.007 0.000 1.218 45 P CA 0.445 63.558 63.100 0.021 0.000 0.780 45 P CB 1.282 32.998 31.700 0.026 0.000 0.901 46 S N 1.875 117.585 115.700 0.016 0.000 2.374 46 S HA -0.244 4.229 4.470 0.006 0.000 0.227 46 S C 1.873 176.468 174.600 -0.008 0.000 1.037 46 S CA 2.220 60.427 58.200 0.011 0.000 1.024 46 S CB -2.162 61.049 63.200 0.019 0.000 0.861 46 S HN 0.699 nan 8.310 nan 0.000 0.456 47 T N 1.328 115.877 114.554 -0.009 0.000 2.665 47 T HA -0.126 4.227 4.350 0.006 0.000 0.268 47 T C 2.028 176.696 174.700 -0.052 0.000 1.035 47 T CA 1.738 63.824 62.100 -0.023 0.000 1.151 47 T CB -1.274 67.584 68.868 -0.017 0.000 0.862 47 T HN 0.690 nan 8.240 nan 0.000 0.438 48 A N 1.809 124.601 122.820 -0.048 0.000 1.940 48 A HA 0.037 4.360 4.320 0.006 0.000 0.219 48 A C 2.487 180.013 177.584 -0.096 0.000 1.176 48 A CA 1.566 53.549 52.037 -0.089 0.000 0.631 48 A CB -0.750 18.284 19.000 0.058 0.000 0.814 48 A HN 0.527 nan 8.150 nan 0.000 0.446 49 I N -0.649 119.881 120.570 -0.067 0.000 2.226 49 I HA -0.188 3.986 4.170 0.006 0.000 0.245 49 I C 2.555 178.641 176.117 -0.052 0.000 1.100 49 I CA 1.574 62.833 61.300 -0.069 0.000 1.374 49 I CB -1.194 36.773 38.000 -0.055 0.000 1.057 49 I HN 0.230 nan 8.210 nan 0.000 0.413 50 R N 0.904 121.378 120.500 -0.043 0.000 2.090 50 R HA -0.085 4.259 4.340 0.006 0.000 0.228 50 R C 2.163 178.434 176.300 -0.049 0.000 1.110 50 R CA 0.725 56.805 56.100 -0.033 0.000 0.973 50 R CB -0.349 29.938 30.300 -0.022 0.000 0.869 50 R HN 0.360 nan 8.270 nan 0.000 0.440 51 E N 0.522 120.675 120.200 -0.079 0.000 2.031 51 E HA -0.171 4.183 4.350 0.006 0.000 0.193 51 E C 2.114 178.655 176.600 -0.099 0.000 0.994 51 E CA 1.224 57.565 56.400 -0.098 0.000 0.800 51 E CB -0.331 29.271 29.700 -0.163 0.000 0.752 51 E HN 0.348 nan 8.360 nan 0.000 0.447 52 I N 1.342 121.836 120.570 -0.126 0.000 2.208 52 I HA -0.249 3.924 4.170 0.006 0.000 0.245 52 I C 2.379 178.466 176.117 -0.051 0.000 1.097 52 I CA 0.975 62.218 61.300 -0.096 0.000 1.363 52 I CB -0.264 37.685 38.000 -0.084 0.000 1.051 52 I HN -0.036 nan 8.210 nan 0.000 0.413 53 S N 0.870 116.545 115.700 -0.041 0.000 2.382 53 S HA -0.115 4.359 4.470 0.006 0.000 0.228 53 S C 1.982 176.574 174.600 -0.013 0.000 1.027 53 S CA 1.171 59.358 58.200 -0.022 0.000 0.991 53 S CB -0.313 62.879 63.200 -0.013 0.000 0.823 53 S HN 0.357 nan 8.310 nan 0.000 0.469 54 L N 0.993 122.207 121.223 -0.015 0.000 2.083 54 L HA -0.071 4.273 4.340 0.006 0.000 0.209 54 L C 2.052 178.923 176.870 0.002 0.000 1.083 54 L CA 0.945 55.783 54.840 -0.003 0.000 0.752 54 L CB -0.596 41.461 42.059 -0.004 0.000 0.899 54 L HN 0.311 nan 8.230 nan 0.000 0.433 55 L N -0.263 120.961 121.223 0.002 0.000 2.275 55 L HA -0.196 4.148 4.340 0.006 0.000 0.215 55 L C 2.506 179.393 176.870 0.028 0.000 1.119 55 L CA 0.975 55.831 54.840 0.027 0.000 0.790 55 L CB -0.506 41.582 42.059 0.048 0.000 0.919 55 L HN 0.260 nan 8.230 nan 0.000 0.443 56 K N 0.158 120.562 120.400 0.006 0.000 2.362 56 K HA -0.182 4.141 4.320 0.006 0.000 0.200 56 K C 1.643 178.252 176.600 0.015 0.000 1.046 56 K CA 1.031 57.318 56.287 0.001 0.000 0.952 56 K CB 0.282 32.775 32.500 -0.012 0.000 0.753 56 K HN 0.172 nan 8.250 nan 0.000 0.466 57 E N 0.135 120.346 120.200 0.019 0.000 2.251 57 E HA 0.005 4.358 4.350 0.006 0.000 0.194 57 E C -0.095 176.529 176.600 0.040 0.000 0.964 57 E CA 0.197 56.613 56.400 0.027 0.000 0.868 57 E CB 0.244 29.961 29.700 0.028 0.000 0.828 57 E HN 0.158 nan 8.360 nan 0.000 0.481 58 L N 1.649 122.888 121.223 0.028 0.000 2.448 58 L HA 0.386 4.730 4.340 0.006 0.000 0.278 58 L C -0.829 176.139 176.870 0.164 0.000 1.201 58 L CA 0.359 55.251 54.840 0.086 0.000 1.036 58 L CB -1.287 40.731 42.059 -0.069 0.000 1.325 58 L HN -0.086 nan 8.230 nan 0.000 0.441 59 N N 2.421 121.178 118.700 0.094 0.000 2.443 59 N HA 0.628 5.372 4.740 0.006 0.000 0.295 59 N C -0.880 174.441 175.510 -0.315 0.000 1.076 59 N CA -0.488 52.532 53.050 -0.051 0.000 0.919 59 N CB 1.310 39.768 38.487 -0.048 0.000 1.176 59 N HN 0.679 nan 8.380 nan 0.000 0.487 60 H N 0.434 119.252 119.070 -0.420 0.000 3.094 60 H HA 0.237 4.796 4.556 0.006 0.000 0.346 60 H C -2.354 172.791 175.328 -0.305 0.000 1.238 60 H CA -1.388 54.309 56.048 -0.585 0.000 1.209 60 H CB 1.818 31.049 29.762 -0.885 0.000 1.911 60 H HN 0.323 nan 8.280 nan 0.000 0.540 61 P HA -0.046 nan 4.420 nan 0.000 0.219 61 P C -0.183 177.075 177.300 -0.070 0.000 1.146 61 P CA 1.345 64.283 63.100 -0.271 0.000 0.808 61 P CB 0.213 31.703 31.700 -0.350 0.000 0.779 62 N N -1.499 117.284 118.700 0.140 0.000 2.238 62 N HA 0.111 4.855 4.740 0.006 0.000 0.222 62 N C -0.463 175.067 175.510 0.034 0.000 1.133 62 N CA -0.027 53.075 53.050 0.087 0.000 0.854 62 N CB 0.346 38.881 38.487 0.081 0.000 1.041 62 N HN 0.017 nan 8.380 nan 0.000 0.510 63 I N 1.414 122.003 120.570 0.032 0.000 2.418 63 I HA 0.231 4.405 4.170 0.006 0.000 0.287 63 I C 0.075 176.213 176.117 0.036 0.000 1.008 63 I CA -1.011 60.298 61.300 0.015 0.000 1.104 63 I CB 1.617 39.600 38.000 -0.029 0.000 1.264 63 I HN -0.244 nan 8.210 nan 0.000 0.438 64 V N 6.644 126.584 119.914 0.043 0.000 2.475 64 V HA -0.056 4.068 4.120 0.006 0.000 0.292 64 V C 1.010 177.209 176.094 0.175 0.000 1.003 64 V CA -0.060 62.273 62.300 0.055 0.000 1.120 64 V CB -0.034 31.764 31.823 -0.041 0.000 0.937 64 V HN 0.666 nan 8.190 nan 0.000 0.476 65 K N 4.577 125.076 120.400 0.164 0.000 2.412 65 K HA 0.140 4.464 4.320 0.006 0.000 0.281 65 K C -0.411 176.360 176.600 0.284 0.000 1.027 65 K CA -0.655 55.738 56.287 0.177 0.000 0.989 65 K CB 0.483 33.038 32.500 0.093 0.000 0.935 65 K HN 0.512 nan 8.250 nan 0.000 0.475 66 L N 6.755 128.090 121.223 0.186 0.000 2.295 66 L HA 0.094 4.438 4.340 0.006 0.000 0.288 66 L C 0.296 177.107 176.870 -0.098 0.000 1.079 66 L CA -0.008 54.771 54.840 -0.102 0.000 0.830 66 L CB 0.539 42.519 42.059 -0.133 0.000 1.200 66 L HN 0.775 nan 8.230 nan 0.000 0.438 67 L N 3.320 124.483 121.223 -0.100 0.000 2.023 67 L HA 0.157 4.501 4.340 0.006 0.000 0.205 67 L C 0.512 177.357 176.870 -0.042 0.000 1.073 67 L CA 1.203 56.026 54.840 -0.028 0.000 0.745 67 L CB -0.593 41.485 42.059 0.032 0.000 0.900 67 L HN 0.632 nan 8.230 nan 0.000 0.435 68 D N -2.385 117.961 120.400 -0.091 0.000 2.609 68 D HA 0.422 5.066 4.640 0.006 0.000 0.239 68 D C -1.296 174.943 176.300 -0.101 0.000 1.229 68 D CA -0.277 53.691 54.000 -0.053 0.000 0.808 68 D CB 3.146 43.964 40.800 0.030 0.000 1.448 68 D HN -0.374 nan 8.370 nan 0.000 0.433 69 V N 1.960 121.845 119.914 -0.048 0.000 2.376 69 V HA 0.408 4.532 4.120 0.006 0.000 0.287 69 V C -0.037 176.078 176.094 0.035 0.000 1.015 69 V CA -0.567 61.712 62.300 -0.034 0.000 0.834 69 V CB 1.250 33.053 31.823 -0.034 0.000 1.001 69 V HN 0.370 nan 8.190 nan 0.000 0.428 70 I N 4.556 125.169 120.570 0.071 0.000 2.328 70 I HA 0.371 4.544 4.170 0.006 0.000 0.287 70 I C 0.054 176.316 176.117 0.242 0.000 1.012 70 I CA -0.257 61.126 61.300 0.138 0.000 1.195 70 I CB 0.737 38.803 38.000 0.109 0.000 1.350 70 I HN 0.650 nan 8.210 nan 0.000 0.464 71 H N 6.100 125.219 119.070 0.082 0.000 2.690 71 H HA 0.436 4.996 4.556 0.006 0.000 0.280 71 H C -1.033 174.342 175.328 0.079 0.000 1.138 71 H CA -0.318 55.772 56.048 0.070 0.000 1.241 71 H CB 0.661 30.444 29.762 0.035 0.000 1.394 71 H HN 0.520 nan 8.280 nan 0.000 0.489 72 T N 3.529 118.182 114.554 0.165 0.000 2.900 72 T HA 0.056 4.410 4.350 0.006 0.000 0.295 72 T C -0.022 174.711 174.700 0.056 0.000 1.044 72 T CA -0.790 61.342 62.100 0.053 0.000 0.995 72 T CB 1.616 70.539 68.868 0.092 0.000 1.072 72 T HN 0.676 nan 8.240 nan 0.000 0.473 73 E N 1.697 121.890 120.200 -0.012 0.000 2.328 73 E HA -0.213 4.140 4.350 0.006 0.000 0.233 73 E C -0.145 176.458 176.600 0.004 0.000 1.219 73 E CA 0.613 57.014 56.400 0.003 0.000 0.717 73 E CB -1.885 27.844 29.700 0.047 0.000 1.210 73 E HN 0.758 nan 8.360 nan 0.000 0.381 74 N N -0.754 117.909 118.700 -0.062 0.000 2.725 74 N HA -0.224 4.519 4.740 0.006 0.000 0.251 74 N C -1.056 174.515 175.510 0.102 0.000 1.031 74 N CA 1.521 54.584 53.050 0.021 0.000 0.720 74 N CB -0.125 38.375 38.487 0.022 0.000 0.930 74 N HN 0.193 nan 8.380 nan 0.000 0.543 75 K N 0.142 120.629 120.400 0.146 0.000 2.469 75 K HA 0.515 4.839 4.320 0.006 0.000 0.254 75 K C -0.574 176.014 176.600 -0.020 0.000 0.939 75 K CA -0.543 55.738 56.287 -0.011 0.000 0.812 75 K CB 2.217 34.682 32.500 -0.059 0.000 1.301 75 K HN 0.105 nan 8.250 nan 0.000 0.433 76 L N 2.960 123.997 121.223 -0.310 0.000 2.305 76 L HA 0.464 4.807 4.340 0.006 0.000 0.284 76 L C -1.394 175.192 176.870 -0.473 0.000 1.013 76 L CA -0.849 53.825 54.840 -0.276 0.000 0.819 76 L CB 0.683 42.583 42.059 -0.266 0.000 1.227 76 L HN 0.528 nan 8.230 nan 0.000 0.417 77 Y N 4.687 124.955 120.300 -0.054 0.000 2.361 77 Y HA 0.498 5.052 4.550 0.006 0.000 0.337 77 Y C -0.440 175.391 175.900 -0.115 0.000 0.965 77 Y CA -0.622 57.426 58.100 -0.087 0.000 1.091 77 Y CB 1.887 40.280 38.460 -0.111 0.000 1.182 77 Y HN 0.331 nan 8.280 nan 0.000 0.450 78 L N 4.257 125.492 121.223 0.021 0.000 2.322 78 L HA 0.702 5.045 4.340 0.006 0.000 0.281 78 L C -0.889 175.871 176.870 -0.182 0.000 1.014 78 L CA -1.163 53.599 54.840 -0.131 0.000 0.815 78 L CB 1.593 43.581 42.059 -0.119 0.000 1.247 78 L HN 0.319 nan 8.230 nan 0.000 0.421 79 V N 3.289 123.018 119.914 -0.307 0.000 2.370 79 V HA 0.452 4.575 4.120 0.006 0.000 0.283 79 V C -0.442 175.493 176.094 -0.265 0.000 1.023 79 V CA -0.352 61.823 62.300 -0.207 0.000 0.857 79 V CB 1.207 32.935 31.823 -0.158 0.000 0.985 79 V HN 0.383 nan 8.190 nan 0.000 0.443 80 F N 1.523 121.508 119.950 0.059 0.000 2.556 80 F HA 0.452 4.983 4.527 0.006 0.000 0.327 80 F C 0.620 176.479 175.800 0.100 0.000 1.059 80 F CA -0.920 57.123 58.000 0.073 0.000 0.953 80 F CB 1.392 40.431 39.000 0.066 0.000 1.227 80 F HN 0.533 nan 8.300 nan 0.000 0.478 81 E N 1.679 122.074 120.200 0.325 0.000 2.442 81 E HA 0.001 4.354 4.350 0.006 0.000 0.262 81 E C -1.435 175.300 176.600 0.226 0.000 1.004 81 E CA -0.133 56.399 56.400 0.221 0.000 0.928 81 E CB 0.558 30.349 29.700 0.153 0.000 0.937 81 E HN 0.471 nan 8.360 nan 0.000 0.446 82 F N 4.757 124.741 119.950 0.056 0.000 2.420 82 F HA 0.418 4.949 4.527 0.006 0.000 0.342 82 F C -1.350 174.417 175.800 -0.056 0.000 1.113 82 F CA -0.710 57.285 58.000 -0.009 0.000 1.059 82 F CB 0.655 39.628 39.000 -0.044 0.000 1.128 82 F HN 0.361 nan 8.300 nan 0.000 0.475 83 L N 5.901 126.553 121.223 -0.951 0.000 2.362 83 L HA 0.330 4.673 4.340 0.006 0.000 0.271 83 L C 0.352 176.586 176.870 -1.061 0.000 1.002 83 L CA -0.475 53.959 54.840 -0.676 0.000 0.818 83 L CB 1.857 43.713 42.059 -0.338 0.000 1.298 83 L HN 0.630 nan 8.230 nan 0.000 0.420 84 H N -0.128 118.648 119.070 -0.491 0.000 2.546 84 H HA 0.108 4.668 4.556 0.006 0.000 0.277 84 H C 0.059 175.283 175.328 -0.174 0.000 1.004 84 H CA 0.646 56.538 56.048 -0.259 0.000 1.231 84 H CB 0.220 29.977 29.762 -0.008 0.000 1.382 84 H HN 0.485 nan 8.280 nan 0.000 0.580 85 Q N 0.485 120.215 119.800 -0.117 0.000 2.578 85 Q HA 0.183 4.526 4.340 0.006 0.000 0.284 85 Q C -1.768 174.165 176.000 -0.112 0.000 0.960 85 Q CA -0.998 54.763 55.803 -0.070 0.000 0.809 85 Q CB 1.805 30.542 28.738 -0.003 0.000 1.462 85 Q HN 0.278 nan 8.270 nan 0.000 0.392 86 D N 0.955 121.316 120.400 -0.064 0.000 2.326 86 D HA 0.200 4.843 4.640 0.006 0.000 0.248 86 D C 0.549 176.843 176.300 -0.009 0.000 1.001 86 D CA -0.731 53.223 54.000 -0.076 0.000 0.961 86 D CB 0.923 41.681 40.800 -0.069 0.000 1.183 86 D HN 0.473 nan 8.370 nan 0.000 0.502 87 L N 0.193 121.399 121.223 -0.028 0.000 2.191 87 L HA -0.053 4.290 4.340 0.006 0.000 0.212 87 L C 1.941 178.887 176.870 0.127 0.000 1.103 87 L CA 1.736 56.621 54.840 0.076 0.000 0.769 87 L CB -0.800 41.261 42.059 0.002 0.000 0.908 87 L HN 0.564 nan 8.230 nan 0.000 0.438 88 K N 0.251 120.685 120.400 0.057 0.000 1.985 88 K HA -0.182 4.141 4.320 0.006 0.000 0.210 88 K C 1.994 178.642 176.600 0.079 0.000 1.047 88 K CA 1.924 58.246 56.287 0.059 0.000 0.932 88 K CB -0.243 32.270 32.500 0.021 0.000 0.716 88 K HN 0.295 nan 8.250 nan 0.000 0.439 89 K N -0.613 119.836 120.400 0.081 0.000 2.057 89 K HA -0.141 4.182 4.320 0.006 0.000 0.207 89 K C 2.178 178.860 176.600 0.136 0.000 1.049 89 K CA 1.481 57.821 56.287 0.089 0.000 0.931 89 K CB -0.428 32.123 32.500 0.084 0.000 0.714 89 K HN 0.140 nan 8.250 nan 0.000 0.440 90 F N 2.014 121.978 119.950 0.024 0.000 2.126 90 F HA -0.176 4.354 4.527 0.006 0.000 0.299 90 F C 2.136 177.973 175.800 0.061 0.000 1.096 90 F CA 1.454 59.482 58.000 0.047 0.000 1.255 90 F CB -0.195 38.843 39.000 0.064 0.000 0.997 90 F HN -0.059 nan 8.300 nan 0.000 0.479 91 M N -0.210 119.391 119.600 0.002 0.000 2.067 91 M HA -0.221 4.263 4.480 0.006 0.000 0.260 91 M C 1.871 178.114 176.300 -0.094 0.000 1.069 91 M CA 1.898 57.144 55.300 -0.090 0.000 1.117 91 M CB -0.682 31.937 32.600 0.032 0.000 1.334 91 M HN 0.012 nan 8.290 nan 0.000 0.407 92 D N 0.691 121.076 120.400 -0.024 0.000 2.158 92 D HA -0.140 4.504 4.640 0.006 0.000 0.197 92 D C 1.790 178.064 176.300 -0.044 0.000 0.995 92 D CA 1.678 55.669 54.000 -0.016 0.000 0.846 92 D CB -0.217 40.593 40.800 0.016 0.000 0.941 92 D HN 0.375 nan 8.370 nan 0.000 0.456 93 A N -0.062 122.719 122.820 -0.065 0.000 2.167 93 A HA 0.018 4.342 4.320 0.006 0.000 0.214 93 A C 1.920 179.423 177.584 -0.136 0.000 1.151 93 A CA 0.686 52.682 52.037 -0.069 0.000 0.735 93 A CB 0.172 19.160 19.000 -0.020 0.000 0.802 93 A HN 0.079 nan 8.150 nan 0.000 0.467 94 S N -0.765 114.797 115.700 -0.231 0.000 2.602 94 S HA 0.412 4.886 4.470 0.006 0.000 0.240 94 S C 1.643 176.159 174.600 -0.140 0.000 0.992 94 S CA 0.250 58.306 58.200 -0.240 0.000 0.971 94 S CB 0.454 63.386 63.200 -0.447 0.000 0.855 94 S HN 0.680 nan 8.310 nan 0.000 0.481 95 A N 1.558 124.320 122.820 -0.096 0.000 1.940 95 A HA -0.073 4.250 4.320 0.006 0.000 0.219 95 A C 1.898 179.452 177.584 -0.051 0.000 1.176 95 A CA 1.318 53.318 52.037 -0.062 0.000 0.631 95 A CB -0.493 18.482 19.000 -0.041 0.000 0.814 95 A HN 0.419 nan 8.150 nan 0.000 0.446 96 L N -0.230 120.966 121.223 -0.045 0.000 2.017 96 L HA -0.119 4.224 4.340 0.006 0.000 0.208 96 L C 2.753 179.601 176.870 -0.036 0.000 1.073 96 L CA 2.573 57.392 54.840 -0.034 0.000 0.745 96 L CB -0.670 41.374 42.059 -0.025 0.000 0.894 96 L HN 0.657 nan 8.230 nan 0.000 0.432 97 T N -4.604 109.925 114.554 -0.042 0.000 3.003 97 T HA 0.518 4.872 4.350 0.006 0.000 0.261 97 T C 0.864 175.539 174.700 -0.043 0.000 1.003 97 T CA 0.238 62.315 62.100 -0.037 0.000 0.917 97 T CB 0.202 69.051 68.868 -0.031 0.000 1.084 97 T HN 0.486 nan 8.240 nan 0.000 0.522 98 G N 1.623 110.387 108.800 -0.060 0.000 2.787 98 G HA2 -0.103 3.861 3.960 0.006 0.000 0.685 98 G HA3 -0.103 3.861 3.960 0.006 0.000 0.685 98 G C -0.549 174.313 174.900 -0.064 0.000 1.437 98 G CA -0.593 44.469 45.100 -0.063 0.000 0.872 98 G HN 0.654 nan 8.290 nan 0.000 0.566 99 I N 2.241 122.778 120.570 -0.054 0.000 2.533 99 I HA 0.173 4.347 4.170 0.006 0.000 0.284 99 I C -1.538 174.595 176.117 0.028 0.000 1.109 99 I CA -1.398 59.897 61.300 -0.009 0.000 1.412 99 I CB 0.889 38.940 38.000 0.084 0.000 1.396 99 I HN 0.222 nan 8.210 nan 0.000 0.543 100 P HA -0.062 nan 4.420 nan 0.000 0.265 100 P C 0.590 177.909 177.300 0.032 0.000 1.193 100 P CA -0.233 62.879 63.100 0.020 0.000 0.765 100 P CB 0.612 32.319 31.700 0.012 0.000 0.823 101 L N 7.745 128.994 121.223 0.043 0.000 2.021 101 L HA -0.166 4.178 4.340 0.006 0.000 0.215 101 L C -0.923 175.974 176.870 0.045 0.000 1.074 101 L CA 2.689 57.576 54.840 0.079 0.000 0.760 101 L CB -2.039 40.069 42.059 0.082 0.000 0.889 101 L HN 0.417 nan 8.230 nan 0.000 0.433 102 P HA -0.180 nan 4.420 nan 0.000 0.216 102 P C 1.878 179.138 177.300 -0.067 0.000 1.150 102 P CA 1.215 64.286 63.100 -0.048 0.000 0.837 102 P CB -0.098 31.572 31.700 -0.049 0.000 0.786 103 L N -1.049 120.125 121.223 -0.081 0.000 2.109 103 L HA -0.031 4.313 4.340 0.006 0.000 0.207 103 L C 2.085 178.824 176.870 -0.219 0.000 1.086 103 L CA 1.484 56.191 54.840 -0.222 0.000 0.760 103 L CB -1.119 40.813 42.059 -0.211 0.000 0.910 103 L HN -0.112 nan 8.230 nan 0.000 0.437 104 I N -0.407 120.166 120.570 0.005 0.000 2.179 104 I HA -0.332 3.842 4.170 0.006 0.000 0.242 104 I C 2.517 178.769 176.117 0.224 0.000 1.088 104 I CA 1.558 62.964 61.300 0.177 0.000 1.357 104 I CB -0.373 37.791 38.000 0.273 0.000 1.051 104 I HN 0.304 nan 8.210 nan 0.000 0.409 105 K N 0.493 120.993 120.400 0.167 0.000 2.097 105 K HA -0.202 4.122 4.320 0.006 0.000 0.206 105 K C 2.368 179.098 176.600 0.218 0.000 1.049 105 K CA 1.693 58.075 56.287 0.157 0.000 0.933 105 K CB -0.069 32.345 32.500 -0.144 0.000 0.717 105 K HN 0.123 nan 8.250 nan 0.000 0.442 106 S N -0.461 115.295 115.700 0.092 0.000 2.356 106 S HA -0.158 4.315 4.470 0.006 0.000 0.223 106 S C 1.892 176.661 174.600 0.282 0.000 1.032 106 S CA 1.030 59.306 58.200 0.127 0.000 1.005 106 S CB -0.374 62.816 63.200 -0.017 0.000 0.867 106 S HN 0.375 nan 8.310 nan 0.000 0.449 107 Y N 1.269 121.650 120.300 0.134 0.000 2.145 107 Y HA -0.023 4.530 4.550 0.006 0.000 0.286 107 Y C 2.358 178.317 175.900 0.099 0.000 1.145 107 Y CA 0.715 58.874 58.100 0.098 0.000 1.148 107 Y CB -1.360 37.160 38.460 0.100 0.000 0.981 107 Y HN 0.309 nan 8.280 nan 0.000 0.507 108 L N -0.777 120.634 121.223 0.313 0.000 2.046 108 L HA -0.223 4.120 4.340 0.006 0.000 0.208 108 L C 2.249 179.227 176.870 0.179 0.000 1.077 108 L CA 1.557 56.517 54.840 0.201 0.000 0.747 108 L CB -1.189 40.935 42.059 0.109 0.000 0.896 108 L HN 0.128 nan 8.230 nan 0.000 0.432 109 F N 0.246 120.216 119.950 0.033 0.000 2.126 109 F HA -0.253 4.277 4.527 0.005 0.000 0.299 109 F C 2.453 178.132 175.800 -0.203 0.000 1.096 109 F CA 2.046 59.837 58.000 -0.349 0.000 1.255 109 F CB -0.335 38.473 39.000 -0.321 0.000 0.997 109 F HN 0.268 nan 8.300 nan 0.000 0.479 110 Q N -0.686 119.083 119.800 -0.053 0.000 2.083 110 Q HA -0.145 4.199 4.340 0.006 0.000 0.198 110 Q C 2.121 178.041 176.000 -0.133 0.000 0.969 110 Q CA 1.086 56.818 55.803 -0.119 0.000 0.838 110 Q CB -0.264 28.495 28.738 0.035 0.000 0.900 110 Q HN 0.295 nan 8.270 nan 0.000 0.436 111 L N 0.558 121.740 121.223 -0.068 0.000 2.012 111 L HA -0.186 4.158 4.340 0.006 0.000 0.210 111 L C 2.141 178.943 176.870 -0.112 0.000 1.073 111 L CA 1.659 56.459 54.840 -0.067 0.000 0.748 111 L CB -1.070 40.976 42.059 -0.022 0.000 0.891 111 L HN 0.268 nan 8.230 nan 0.000 0.431 112 L N -1.282 119.853 121.223 -0.147 0.000 2.131 112 L HA -0.251 4.093 4.340 0.006 0.000 0.210 112 L C 2.608 179.333 176.870 -0.240 0.000 1.092 112 L CA 0.981 55.722 54.840 -0.166 0.000 0.759 112 L CB -0.372 41.579 42.059 -0.179 0.000 0.903 112 L HN 0.399 nan 8.230 nan 0.000 0.435 113 Q N -0.501 119.099 119.800 -0.333 0.000 2.046 113 Q HA -0.134 4.209 4.340 0.006 0.000 0.200 113 Q C 2.347 178.131 176.000 -0.361 0.000 0.975 113 Q CA 1.439 57.055 55.803 -0.312 0.000 0.836 113 Q CB -0.399 28.166 28.738 -0.288 0.000 0.896 113 Q HN 0.594 nan 8.270 nan 0.000 0.428 114 G N 0.713 109.302 108.800 -0.351 0.000 2.418 114 G HA2 -0.241 3.722 3.960 0.006 0.000 0.217 114 G HA3 -0.241 3.722 3.960 0.006 0.000 0.217 114 G C 1.321 175.998 174.900 -0.371 0.000 1.158 114 G CA 0.559 45.383 45.100 -0.460 0.000 0.771 114 G HN 0.126 nan 8.290 nan 0.000 0.545 115 L N 1.206 122.268 121.223 -0.268 0.000 2.056 115 L HA 0.131 4.475 4.340 0.006 0.000 0.207 115 L C 3.262 179.870 176.870 -0.437 0.000 1.078 115 L CA 1.718 56.332 54.840 -0.377 0.000 0.749 115 L CB -0.736 41.169 42.059 -0.257 0.000 0.901 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 A N -1.314 121.378 122.820 -0.214 0.000 1.940 116 A HA -0.280 4.044 4.320 0.006 0.000 0.219 116 A C 2.259 179.819 177.584 -0.040 0.000 1.176 116 A CA 1.809 53.803 52.037 -0.072 0.000 0.631 116 A CB -0.944 18.027 19.000 -0.049 0.000 0.814 116 A HN 0.427 nan 8.150 nan 0.000 0.446 117 F N 0.359 120.143 119.950 -0.277 0.000 2.084 117 F HA -0.190 4.340 4.527 0.006 0.000 0.296 117 F C 2.479 178.204 175.800 -0.126 0.000 1.111 117 F CA 1.657 59.528 58.000 -0.215 0.000 1.224 117 F CB -0.765 37.942 39.000 -0.488 0.000 0.991 117 F HN 0.291 nan 8.300 nan 0.000 0.471 118 C N 0.377 119.450 119.300 -0.378 0.000 2.432 118 C HA -0.192 4.271 4.460 0.006 0.000 0.277 118 C C 2.723 177.676 174.990 -0.061 0.000 1.249 118 C CA 1.181 59.943 59.018 -0.427 0.000 1.725 118 C CB -1.650 25.627 27.740 -0.773 0.000 2.028 118 C HN 0.531 nan 8.230 nan 0.000 0.477 119 H N 1.386 120.439 119.070 -0.027 0.000 2.387 119 H HA -0.091 4.468 4.556 0.006 0.000 0.299 119 H C 2.532 177.851 175.328 -0.016 0.000 1.099 119 H CA 1.983 58.052 56.048 0.035 0.000 1.315 119 H CB -0.840 28.961 29.762 0.064 0.000 1.380 119 H HN 0.626 nan 8.280 nan 0.000 0.513 120 S N 0.057 115.794 115.700 0.061 0.000 2.474 120 S HA -0.139 4.335 4.470 0.006 0.000 0.235 120 S C 1.291 175.791 174.600 -0.166 0.000 0.997 120 S CA 1.013 59.188 58.200 -0.042 0.000 0.949 120 S CB -0.276 62.886 63.200 -0.063 0.000 0.766 120 S HN 0.480 nan 8.310 nan 0.000 0.517 121 H N 0.995 119.941 119.070 -0.208 0.000 2.549 121 H HA 0.462 5.022 4.556 0.006 0.000 0.279 121 H C 0.469 175.747 175.328 -0.082 0.000 1.018 121 H CA -0.050 55.883 56.048 -0.193 0.000 1.175 121 H CB 0.164 29.728 29.762 -0.330 0.000 1.485 121 H HN 0.352 nan 8.280 nan 0.000 0.543 122 R N -1.236 119.299 120.500 0.058 0.000 3.872 122 R HA -0.114 4.230 4.340 0.006 0.000 0.341 122 R C -0.994 175.380 176.300 0.122 0.000 1.172 122 R CA 0.544 56.686 56.100 0.070 0.000 0.901 122 R CB -2.352 27.965 30.300 0.027 0.000 1.422 122 R HN 0.019 nan 8.270 nan 0.000 0.523 123 V N 2.539 122.562 119.914 0.180 0.000 2.398 123 V HA 0.500 4.623 4.120 0.006 0.000 0.286 123 V C 0.496 176.894 176.094 0.507 0.000 1.026 123 V CA -0.667 61.786 62.300 0.256 0.000 0.868 123 V CB 1.415 33.350 31.823 0.187 0.000 0.982 123 V HN 0.193 nan 8.190 nan 0.000 0.443 124 L N 1.630 123.104 121.223 0.419 0.000 2.313 124 L HA 0.662 5.005 4.340 0.006 0.000 0.268 124 L C 1.004 177.875 176.870 0.001 0.000 1.010 124 L CA -0.761 54.328 54.840 0.416 0.000 0.814 124 L CB 1.068 43.285 42.059 0.263 0.000 1.304 124 L HN 0.543 nan 8.230 nan 0.000 0.441 125 H N 0.155 118.920 119.070 -0.508 0.000 2.344 125 H HA 0.117 4.676 4.556 0.006 0.000 0.307 125 H C 1.650 176.813 175.328 -0.275 0.000 1.057 125 H CA 1.360 56.917 56.048 -0.818 0.000 1.373 125 H CB 0.414 29.563 29.762 -1.022 0.000 1.421 125 H HN 0.782 nan 8.280 nan 0.000 0.532 126 R N -0.434 120.112 120.500 0.077 0.000 3.746 126 R HA -0.206 4.138 4.340 0.006 0.000 0.465 126 R C -0.917 175.427 176.300 0.073 0.000 0.725 126 R CA 1.597 57.728 56.100 0.052 0.000 1.545 126 R CB -1.722 28.598 30.300 0.034 0.000 2.197 126 R HN 0.530 nan 8.270 nan 0.000 0.438 127 D N 0.526 121.072 120.400 0.244 0.000 2.997 127 D HA 0.300 4.944 4.640 0.006 0.000 0.362 127 D C -0.272 175.945 176.300 -0.139 0.000 1.298 127 D CA -0.282 53.789 54.000 0.120 0.000 0.756 127 D CB 0.267 41.155 40.800 0.147 0.000 1.216 127 D HN 0.226 nan 8.370 nan 0.000 0.496 128 L N 1.668 122.689 121.223 -0.337 0.000 2.456 128 L HA 0.323 4.667 4.340 0.006 0.000 0.272 128 L C 0.527 177.180 176.870 -0.362 0.000 1.189 128 L CA 0.369 54.901 54.840 -0.513 0.000 0.846 128 L CB 0.569 42.410 42.059 -0.362 0.000 1.111 128 L HN 0.219 nan 8.230 nan 0.000 0.475 129 K N 1.470 121.599 120.400 -0.452 0.000 2.660 129 K HA 0.311 4.635 4.320 0.006 0.000 0.285 129 K C -2.862 173.476 176.600 -0.438 0.000 0.997 129 K CA -1.440 54.459 56.287 -0.646 0.000 0.861 129 K CB 1.184 33.464 32.500 -0.366 0.000 1.469 129 K HN -0.037 nan 8.250 nan 0.000 0.395 130 P HA -0.233 nan 4.420 nan 0.000 0.217 130 P C 0.828 178.045 177.300 -0.139 0.000 1.151 130 P CA 1.569 64.553 63.100 -0.192 0.000 0.849 130 P CB 0.155 31.807 31.700 -0.079 0.000 0.787 131 Q N -0.670 119.050 119.800 -0.134 0.000 2.226 131 Q HA -0.138 4.205 4.340 0.006 0.000 0.204 131 Q C 0.916 176.848 176.000 -0.113 0.000 0.975 131 Q CA 1.512 57.254 55.803 -0.103 0.000 0.866 131 Q CB -1.004 27.679 28.738 -0.092 0.000 0.915 131 Q HN 0.498 nan 8.270 nan 0.000 0.440 132 N N -0.977 117.640 118.700 -0.138 0.000 2.328 132 N HA 0.165 4.909 4.740 0.006 0.000 0.247 132 N C -1.090 174.338 175.510 -0.137 0.000 1.165 132 N CA -0.080 52.898 53.050 -0.120 0.000 0.873 132 N CB 0.420 38.870 38.487 -0.061 0.000 1.125 132 N HN -0.040 nan 8.380 nan 0.000 0.513 133 L N 1.255 122.385 121.223 -0.156 0.000 2.324 133 L HA 0.490 4.833 4.340 0.006 0.000 0.274 133 L C -0.726 176.034 176.870 -0.184 0.000 1.012 133 L CA -0.651 54.088 54.840 -0.168 0.000 0.859 133 L CB 1.069 43.021 42.059 -0.178 0.000 1.224 133 L HN 0.198 nan 8.230 nan 0.000 0.429 134 L N 4.953 126.063 121.223 -0.189 0.000 2.322 134 L HA 0.683 5.026 4.340 0.006 0.000 0.279 134 L C 0.011 176.734 176.870 -0.245 0.000 1.036 134 L CA -0.724 53.992 54.840 -0.208 0.000 0.807 134 L CB 1.567 43.505 42.059 -0.203 0.000 1.226 134 L HN 0.489 nan 8.230 nan 0.000 0.433 135 I N -0.425 119.993 120.570 -0.253 0.000 2.785 135 I HA 0.637 4.810 4.170 0.006 0.000 0.302 135 I C -1.006 175.011 176.117 -0.165 0.000 1.069 135 I CA -0.746 60.393 61.300 -0.268 0.000 1.045 135 I CB 2.188 39.944 38.000 -0.406 0.000 1.236 135 I HN 0.639 nan 8.210 nan 0.000 0.429 136 N N 0.863 119.498 118.700 -0.109 0.000 2.815 136 N HA 0.368 5.112 4.740 0.006 0.000 0.315 136 N C 0.530 176.009 175.510 -0.052 0.000 1.320 136 N CA -0.215 52.807 53.050 -0.047 0.000 0.846 136 N CB 0.534 39.016 38.487 -0.009 0.000 1.344 136 N HN 0.714 nan 8.380 nan 0.000 0.593 137 T N -3.889 110.640 114.554 -0.043 0.000 3.160 137 T HA 0.071 4.424 4.350 0.006 0.000 0.257 137 T C 0.269 174.959 174.700 -0.016 0.000 1.147 137 T CA 0.759 62.833 62.100 -0.044 0.000 1.064 137 T CB -0.489 68.342 68.868 -0.062 0.000 0.949 137 T HN 0.633 nan 8.240 nan 0.000 0.526 138 E N 0.667 120.864 120.200 -0.006 0.000 2.437 138 E HA 0.435 4.788 4.350 0.006 0.000 0.195 138 E C 1.293 177.907 176.600 0.023 0.000 1.029 138 E CA -0.057 56.347 56.400 0.007 0.000 0.948 138 E CB -0.012 29.691 29.700 0.005 0.000 1.082 138 E HN 0.537 nan 8.360 nan 0.000 0.456 139 G N 0.678 109.502 108.800 0.039 0.000 2.148 139 G HA2 -0.321 3.642 3.960 0.006 0.000 0.254 139 G HA3 -0.321 3.642 3.960 0.006 0.000 0.254 139 G C 0.310 175.312 174.900 0.170 0.000 0.981 139 G CA 0.148 45.301 45.100 0.089 0.000 0.670 139 G HN 0.478 nan 8.290 nan 0.000 0.528 140 A N -0.583 122.295 122.820 0.098 0.000 2.295 140 A HA 0.892 5.216 4.320 0.006 0.000 0.318 140 A C -0.087 177.475 177.584 -0.037 0.000 1.134 140 A CA -0.195 51.879 52.037 0.061 0.000 0.827 140 A CB 1.316 20.319 19.000 0.004 0.000 1.136 140 A HN 1.383 nan 8.150 nan 0.000 0.493 141 I N 0.301 120.810 120.570 -0.102 0.000 2.619 141 I HA 0.527 4.700 4.170 0.006 0.000 0.292 141 I C -1.099 174.924 176.117 -0.157 0.000 1.100 141 I CA -0.573 60.556 61.300 -0.284 0.000 1.043 141 I CB 1.862 39.505 38.000 -0.596 0.000 1.239 141 I HN 0.731 nan 8.210 nan 0.000 0.420 142 K N 6.915 127.223 120.400 -0.153 0.000 2.435 142 K HA 0.552 4.876 4.320 0.006 0.000 0.251 142 K C -1.565 174.995 176.600 -0.067 0.000 0.954 142 K CA -0.869 55.368 56.287 -0.084 0.000 0.820 142 K CB 2.652 35.113 32.500 -0.064 0.000 1.292 142 K HN 0.453 nan 8.250 nan 0.000 0.436 143 L N 2.069 123.295 121.223 0.006 0.000 2.290 143 L HA 0.402 4.746 4.340 0.006 0.000 0.284 143 L C 0.001 176.935 176.870 0.107 0.000 1.078 143 L CA -0.281 54.614 54.840 0.091 0.000 0.815 143 L CB 1.213 43.443 42.059 0.284 0.000 1.162 143 L HN 0.707 nan 8.230 nan 0.000 0.435 144 A N 1.794 124.642 122.820 0.047 0.000 2.320 144 A HA 0.586 4.910 4.320 0.006 0.000 0.334 144 A C -0.048 177.540 177.584 0.006 0.000 1.147 144 A CA -0.482 51.508 52.037 -0.078 0.000 0.820 144 A CB 0.701 19.584 19.000 -0.195 0.000 1.218 144 A HN 0.824 nan 8.150 nan 0.000 0.482 145 D N -1.130 119.120 120.400 -0.251 0.000 2.837 145 D HA -0.168 4.475 4.640 0.006 0.000 0.230 145 D C -0.542 175.617 176.300 -0.234 0.000 1.152 145 D CA 1.173 55.077 54.000 -0.160 0.000 0.736 145 D CB -1.673 39.100 40.800 -0.045 0.000 1.084 145 D HN 0.419 nan 8.370 nan 0.000 0.429 146 F N 0.683 120.522 119.950 -0.184 0.000 2.495 146 F HA 0.401 4.931 4.527 0.005 0.000 0.365 146 F C 1.859 177.557 175.800 -0.170 0.000 1.090 146 F CA 1.597 59.459 58.000 -0.231 0.000 1.235 146 F CB 0.775 39.782 39.000 0.012 0.000 1.119 146 F HN 0.205 nan 8.300 nan 0.000 0.562 147 G N 4.082 112.785 108.800 -0.161 0.000 2.234 147 G HA2 -0.345 3.619 3.960 0.006 0.000 0.260 147 G HA3 -0.345 3.619 3.960 0.006 0.000 0.260 147 G C 0.894 175.710 174.900 -0.140 0.000 0.987 147 G CA 0.443 45.531 45.100 -0.020 0.000 0.625 147 G HN 0.610 nan 8.290 nan 0.000 0.532 148 L N 1.108 122.232 121.223 -0.165 0.000 2.201 148 L HA 0.308 4.651 4.340 0.006 0.000 0.212 148 L C 3.180 179.912 176.870 -0.231 0.000 1.105 148 L CA 2.571 57.268 54.840 -0.239 0.000 0.775 148 L CB -0.893 41.148 42.059 -0.030 0.000 0.913 148 L HN 0.509 nan 8.230 nan 0.000 0.440 149 A N -0.272 122.539 122.820 -0.014 0.000 1.883 149 A HA -0.263 4.061 4.320 0.006 0.000 0.217 149 A C 2.544 180.150 177.584 0.037 0.000 1.186 149 A CA 1.937 54.057 52.037 0.140 0.000 0.624 149 A CB -0.572 18.495 19.000 0.113 0.000 0.822 149 A HN 0.384 nan 8.150 nan 0.000 0.444 150 R N -0.462 120.015 120.500 -0.037 0.000 2.115 150 R HA -0.059 4.285 4.340 0.006 0.000 0.230 150 R C 2.214 178.413 176.300 -0.169 0.000 1.111 150 R CA 1.332 57.407 56.100 -0.042 0.000 0.976 150 R CB -0.368 29.920 30.300 -0.021 0.000 0.870 150 R HN 0.442 nan 8.270 nan 0.000 0.445 151 A N 0.276 122.856 122.820 -0.399 0.000 1.930 151 A HA -0.008 4.316 4.320 0.006 0.000 0.217 151 A C 0.096 177.212 177.584 -0.781 0.000 1.175 151 A CA 0.832 52.421 52.037 -0.746 0.000 0.627 151 A CB -0.005 18.237 19.000 -1.263 0.000 0.815 151 A HN 0.260 nan 8.150 nan 0.000 0.443 152 F N -0.904 118.960 119.950 -0.143 0.000 2.536 152 F HA 0.554 5.085 4.527 0.006 0.000 0.322 152 F C 0.737 176.605 175.800 0.113 0.000 1.144 152 F CA -1.519 56.429 58.000 -0.086 0.000 0.924 152 F CB 0.815 39.627 39.000 -0.314 0.000 1.181 152 F HN 0.054 nan 8.300 nan 0.000 0.438 153 G N 2.180 111.141 108.800 0.268 0.000 2.195 153 G HA2 0.218 4.181 3.960 0.006 0.000 0.264 153 G HA3 0.218 4.181 3.960 0.006 0.000 0.264 153 G C -0.042 175.020 174.900 0.271 0.000 1.148 153 G CA -0.278 44.955 45.100 0.222 0.000 1.023 153 G HN 0.722 nan 8.290 nan 0.000 0.429 154 V N 6.736 126.802 119.914 0.254 0.000 2.509 154 V HA 0.167 4.290 4.120 0.006 0.000 0.297 154 V C -0.889 175.245 176.094 0.066 0.000 1.014 154 V CA -1.345 61.045 62.300 0.150 0.000 1.127 154 V CB 0.471 32.347 31.823 0.088 0.000 0.925 154 V HN 0.743 nan 8.190 nan 0.000 0.480 155 P HA 0.171 nan 4.420 nan 0.000 0.279 155 P C 0.606 177.893 177.300 -0.021 0.000 1.252 155 P CA -0.271 62.833 63.100 0.006 0.000 0.811 155 P CB 1.986 33.688 31.700 0.004 0.000 1.035 156 V N 1.109 121.018 119.914 -0.008 0.000 2.591 156 V HA 0.003 4.126 4.120 0.006 0.000 0.249 156 V C 1.123 177.200 176.094 -0.028 0.000 1.053 156 V CA 1.265 63.555 62.300 -0.017 0.000 1.068 156 V CB -0.503 31.316 31.823 -0.006 0.000 0.689 156 V HN 0.623 nan 8.190 nan 0.000 0.462 157 R N 0.707 121.195 120.500 -0.019 0.000 2.502 157 R HA 0.381 4.725 4.340 0.006 0.000 0.300 157 R C -0.031 176.250 176.300 -0.031 0.000 0.984 157 R CA 0.058 56.145 56.100 -0.023 0.000 0.882 157 R CB 1.505 31.809 30.300 0.007 0.000 1.180 157 R HN 0.445 nan 8.270 nan 0.000 0.444 158 T N 1.619 116.137 114.554 -0.061 0.000 2.791 158 T HA -0.092 4.261 4.350 0.006 0.000 0.323 158 T C 1.408 176.047 174.700 -0.101 0.000 1.082 158 T CA 0.140 62.217 62.100 -0.038 0.000 1.084 158 T CB 0.160 69.000 68.868 -0.047 0.000 0.992 158 T HN 0.657 nan 8.240 nan 0.000 0.547 159 Y N -0.524 119.663 120.300 -0.189 0.000 2.315 159 Y HA -0.030 4.524 4.550 0.006 0.000 0.288 159 Y C 2.479 178.097 175.900 -0.470 0.000 1.154 159 Y CA 1.323 59.272 58.100 -0.251 0.000 1.229 159 Y CB -1.610 36.749 38.460 -0.169 0.000 0.980 159 Y HN 0.685 nan 8.280 nan 0.000 0.540 160 T N 0.361 114.103 114.554 -1.353 0.000 3.219 160 T HA 0.021 4.374 4.350 0.006 0.000 0.249 160 T C 0.288 174.627 174.700 -0.601 0.000 1.099 160 T CA 0.771 62.212 62.100 -1.100 0.000 0.988 160 T CB -0.855 67.420 68.868 -0.989 0.000 0.999 160 T HN 0.758 nan 8.240 nan 0.000 0.550 161 H N -0.437 118.490 119.070 -0.238 0.000 3.395 161 H HA -0.111 4.449 4.556 0.006 0.000 0.222 161 H C -0.008 175.246 175.328 -0.124 0.000 1.099 161 H CA 1.173 57.139 56.048 -0.136 0.000 1.182 161 H CB -1.922 27.773 29.762 -0.111 0.000 1.188 161 H HN 0.623 nan 8.280 nan 0.000 0.317 162 E N 1.297 121.436 120.200 -0.102 0.000 2.373 162 E HA 0.324 4.678 4.350 0.006 0.000 0.267 162 E C 0.417 176.973 176.600 -0.074 0.000 1.032 162 E CA -0.347 56.000 56.400 -0.087 0.000 0.889 162 E CB 1.624 31.250 29.700 -0.123 0.000 0.984 162 E HN -0.035 nan 8.360 nan 0.000 0.425 163 V N 3.827 123.701 119.914 -0.067 0.000 2.470 163 V HA -0.000 4.123 4.120 0.006 0.000 0.276 163 V C 0.384 176.416 176.094 -0.103 0.000 1.040 163 V CA -0.339 61.920 62.300 -0.069 0.000 1.008 163 V CB 0.973 32.762 31.823 -0.056 0.000 0.990 163 V HN 0.405 nan 8.190 nan 0.000 0.477 164 V N 4.508 124.365 119.914 -0.095 0.000 2.637 164 V HA 0.091 4.214 4.120 0.006 0.000 0.296 164 V C 0.908 176.920 176.094 -0.138 0.000 1.046 164 V CA 0.175 62.406 62.300 -0.115 0.000 1.066 164 V CB 1.404 33.170 31.823 -0.095 0.000 0.968 164 V HN 0.997 nan 8.190 nan 0.000 0.483 165 T N 4.602 119.037 114.554 -0.199 0.000 2.919 165 T HA 0.247 4.601 4.350 0.006 0.000 0.302 165 T C 0.502 175.130 174.700 -0.121 0.000 1.031 165 T CA -0.268 61.646 62.100 -0.310 0.000 1.127 165 T CB 0.297 68.849 68.868 -0.527 0.000 0.952 165 T HN 0.419 nan 8.240 nan 0.000 0.540 166 L N 4.121 125.317 121.223 -0.045 0.000 2.766 166 L HA 0.339 4.682 4.340 0.006 0.000 0.242 166 L C 1.444 178.422 176.870 0.180 0.000 1.136 166 L CA -0.072 54.813 54.840 0.076 0.000 0.933 166 L CB -0.605 41.499 42.059 0.075 0.000 1.241 166 L HN 0.709 nan 8.230 nan 0.000 0.522 167 W N -0.070 121.119 121.300 -0.185 0.000 2.331 167 W HA -0.211 4.452 4.660 0.006 0.000 0.291 167 W C 1.579 177.813 176.519 -0.474 0.000 1.214 167 W CA 0.939 58.031 57.345 -0.422 0.000 1.228 167 W CB -1.174 27.818 29.460 -0.779 0.000 1.135 167 W HN 0.241 nan 8.180 nan 0.000 0.537 168 Y N -0.903 119.617 120.300 0.365 0.000 2.555 168 Y HA 0.280 4.833 4.550 0.006 0.000 0.259 168 Y C 1.123 177.212 175.900 0.315 0.000 1.179 168 Y CA -0.775 57.529 58.100 0.341 0.000 1.230 168 Y CB -0.593 37.992 38.460 0.207 0.000 1.146 168 Y HN -0.293 nan 8.280 nan 0.000 0.526 169 R N 1.909 122.562 120.500 0.256 0.000 2.298 169 R HA 0.549 4.893 4.340 0.006 0.000 0.310 169 R C 0.236 176.428 176.300 -0.180 0.000 1.068 169 R CA -0.256 55.880 56.100 0.061 0.000 0.957 169 R CB 0.398 30.695 30.300 -0.005 0.000 1.003 169 R HN 0.254 nan 8.270 nan 0.000 0.454 170 A N 6.556 129.150 122.820 -0.377 0.000 2.483 170 A HA 0.158 4.481 4.320 0.006 0.000 0.238 170 A C -1.511 175.683 177.584 -0.650 0.000 1.070 170 A CA -1.142 50.329 52.037 -0.943 0.000 0.770 170 A CB 0.085 18.819 19.000 -0.444 0.000 1.008 170 A HN 0.761 nan 8.150 nan 0.000 0.497 171 P HA -0.211 nan 4.420 nan 0.000 0.217 171 P C 1.049 178.440 177.300 0.152 0.000 1.150 171 P CA 1.588 64.581 63.100 -0.180 0.000 0.832 171 P CB -0.015 31.717 31.700 0.054 0.000 0.787 172 E N 0.583 120.914 120.200 0.218 0.000 2.160 172 E HA -0.162 4.191 4.350 0.006 0.000 0.195 172 E C 2.138 178.861 176.600 0.206 0.000 0.991 172 E CA 1.097 57.726 56.400 0.381 0.000 0.810 172 E CB -1.165 28.749 29.700 0.356 0.000 0.742 172 E HN 0.326 nan 8.360 nan 0.000 0.466 173 I N 0.520 121.132 120.570 0.069 0.000 2.333 173 I HA -0.187 3.986 4.170 0.006 0.000 0.246 173 I C 2.343 178.478 176.117 0.030 0.000 1.106 173 I CA 0.390 61.708 61.300 0.030 0.000 1.411 173 I CB -0.189 37.712 38.000 -0.166 0.000 1.082 173 I HN 0.059 nan 8.210 nan 0.000 0.420 174 L N 0.529 121.748 121.223 -0.008 0.000 2.131 174 L HA -0.148 4.196 4.340 0.006 0.000 0.210 174 L C 2.223 179.126 176.870 0.054 0.000 1.092 174 L CA 1.841 56.675 54.840 -0.010 0.000 0.759 174 L CB -1.051 40.967 42.059 -0.067 0.000 0.903 174 L HN 0.307 nan 8.230 nan 0.000 0.435 175 L N -0.848 120.443 121.223 0.114 0.000 2.627 175 L HA 0.120 4.464 4.340 0.006 0.000 0.233 175 L C 1.397 178.339 176.870 0.121 0.000 1.144 175 L CA 0.547 55.481 54.840 0.156 0.000 0.892 175 L CB -0.395 41.773 42.059 0.183 0.000 1.039 175 L HN 0.514 nan 8.230 nan 0.000 0.442 176 G N -0.812 108.049 108.800 0.102 0.000 2.157 176 G HA2 -0.306 3.658 3.960 0.006 0.000 0.239 176 G HA3 -0.306 3.658 3.960 0.006 0.000 0.239 176 G C 0.365 175.308 174.900 0.073 0.000 0.982 176 G CA -0.012 45.135 45.100 0.079 0.000 0.650 176 G HN 0.342 nan 8.290 nan 0.000 0.527 177 C N 2.646 122.019 119.300 0.121 0.000 2.651 177 C HA 0.488 4.952 4.460 0.006 0.000 0.410 177 C C 2.033 177.050 174.990 0.045 0.000 1.372 177 C CA 0.421 59.504 59.018 0.108 0.000 1.707 177 C CB -0.007 27.859 27.740 0.209 0.000 2.501 177 C HN 0.533 nan 8.230 nan 0.000 0.598 178 K N 4.166 124.428 120.400 -0.230 0.000 2.444 178 K HA -0.001 4.322 4.320 0.006 0.000 0.193 178 K C -0.736 175.277 176.600 -0.978 0.000 1.024 178 K CA 0.708 56.653 56.287 -0.570 0.000 1.077 178 K CB 0.013 32.082 32.500 -0.718 0.000 0.833 178 K HN 0.777 nan 8.250 nan 0.000 0.517 179 Y N 1.678 121.837 120.300 -0.235 0.000 2.863 179 Y HA 0.263 4.816 4.550 0.006 0.000 0.348 179 Y C -0.626 175.204 175.900 -0.118 0.000 1.028 179 Y CA -1.948 55.996 58.100 -0.259 0.000 1.213 179 Y CB -0.026 38.373 38.460 -0.101 0.000 1.120 179 Y HN -0.106 nan 8.280 nan 0.000 0.598 180 Y N 0.011 120.395 120.300 0.140 0.000 2.480 180 Y HA 0.381 4.935 4.550 0.005 0.000 0.338 180 Y C 1.015 176.974 175.900 0.099 0.000 1.220 180 Y CA -1.208 56.955 58.100 0.105 0.000 1.430 180 Y CB 0.402 38.907 38.460 0.075 0.000 1.311 180 Y HN 0.438 nan 8.280 nan 0.000 0.575 181 S N -0.992 114.844 115.700 0.227 0.000 2.766 181 S HA 0.313 4.786 4.470 0.006 0.000 0.307 181 S C 1.008 175.642 174.600 0.057 0.000 1.121 181 S CA -0.192 58.075 58.200 0.112 0.000 0.980 181 S CB 1.027 64.276 63.200 0.082 0.000 1.159 181 S HN 0.741 nan 8.310 nan 0.000 0.546 182 T N -1.943 112.557 114.554 -0.090 0.000 2.946 182 T HA -0.038 4.316 4.350 0.006 0.000 0.271 182 T C 1.844 176.454 174.700 -0.149 0.000 1.104 182 T CA 1.058 62.937 62.100 -0.368 0.000 1.114 182 T CB -0.973 67.343 68.868 -0.920 0.000 0.867 182 T HN 0.922 nan 8.240 nan 0.000 0.513 183 A N 1.850 124.668 122.820 -0.004 0.000 2.019 183 A HA 0.069 4.392 4.320 0.006 0.000 0.219 183 A C 2.669 180.351 177.584 0.164 0.000 1.164 183 A CA 1.553 53.646 52.037 0.094 0.000 0.644 183 A CB -1.045 18.012 19.000 0.093 0.000 0.805 183 A HN 0.805 nan 8.150 nan 0.000 0.449 184 V N -2.107 117.891 119.914 0.141 0.000 2.490 184 V HA -0.194 3.930 4.120 0.006 0.000 0.250 184 V C 1.614 177.837 176.094 0.216 0.000 1.061 184 V CA 2.308 64.698 62.300 0.151 0.000 1.064 184 V CB -0.776 31.083 31.823 0.060 0.000 0.670 184 V HN 0.388 nan 8.190 nan 0.000 0.461 185 D N 0.571 121.106 120.400 0.225 0.000 2.183 185 D HA -0.011 4.632 4.640 0.006 0.000 0.203 185 D C 2.219 178.673 176.300 0.257 0.000 0.969 185 D CA 1.201 55.350 54.000 0.248 0.000 0.842 185 D CB -0.058 40.959 40.800 0.361 0.000 0.957 185 D HN 0.406 nan 8.370 nan 0.000 0.484 186 I N 0.540 121.278 120.570 0.279 0.000 2.226 186 I HA -0.213 3.961 4.170 0.006 0.000 0.245 186 I C 2.358 178.613 176.117 0.230 0.000 1.100 186 I CA 0.737 62.175 61.300 0.231 0.000 1.374 186 I CB -0.953 37.173 38.000 0.210 0.000 1.057 186 I HN 0.266 nan 8.210 nan 0.000 0.413 187 W N 2.219 123.585 121.300 0.110 0.000 2.333 187 W HA -0.225 4.438 4.660 0.005 0.000 0.316 187 W C 2.590 179.200 176.519 0.151 0.000 1.215 187 W CA 1.903 59.318 57.345 0.116 0.000 1.278 187 W CB -0.513 29.007 29.460 0.100 0.000 1.154 187 W HN 0.089 nan 8.180 nan 0.000 0.486 188 S N 1.349 117.330 115.700 0.470 0.000 2.365 188 S HA -0.250 4.223 4.470 0.006 0.000 0.225 188 S C 1.727 176.440 174.600 0.189 0.000 1.039 188 S CA 1.702 60.126 58.200 0.374 0.000 1.033 188 S CB -0.971 62.374 63.200 0.242 0.000 0.887 188 S HN 0.237 nan 8.310 nan 0.000 0.447 189 L N 2.051 123.349 121.223 0.125 0.000 2.083 189 L HA 0.038 4.381 4.340 0.006 0.000 0.209 189 L C 2.289 179.221 176.870 0.105 0.000 1.083 189 L CA 1.906 56.796 54.840 0.082 0.000 0.752 189 L CB -1.435 40.669 42.059 0.075 0.000 0.899 189 L HN 0.322 nan 8.230 nan 0.000 0.433 190 G N -1.507 107.328 108.800 0.058 0.000 2.422 190 G HA2 -0.264 3.700 3.960 0.006 0.000 0.218 190 G HA3 -0.264 3.700 3.960 0.006 0.000 0.218 190 G C 1.614 176.491 174.900 -0.038 0.000 1.146 190 G CA 0.999 46.117 45.100 0.030 0.000 0.769 190 G HN 0.525 nan 8.290 nan 0.000 0.547 191 C N 0.329 119.586 119.300 -0.073 0.000 2.429 191 C HA 0.075 4.538 4.460 0.006 0.000 0.277 191 C C 2.816 177.865 174.990 0.097 0.000 1.262 191 C CA 0.372 59.367 59.018 -0.039 0.000 1.733 191 C CB -0.926 26.928 27.740 0.190 0.000 2.010 191 C HN 0.470 nan 8.230 nan 0.000 0.483 192 I N 0.170 120.849 120.570 0.181 0.000 2.315 192 I HA -0.178 3.995 4.170 0.006 0.000 0.248 192 I C 2.442 178.661 176.117 0.170 0.000 1.117 192 I CA 1.394 62.781 61.300 0.145 0.000 1.404 192 I CB -0.550 37.459 38.000 0.014 0.000 1.071 192 I HN 0.260 nan 8.210 nan 0.000 0.419 193 F N 2.354 122.297 119.950 -0.011 0.000 2.095 193 F HA -0.228 4.302 4.527 0.005 0.000 0.298 193 F C 2.462 178.221 175.800 -0.069 0.000 1.104 193 F CA 1.356 59.347 58.000 -0.016 0.000 1.232 193 F CB -0.837 38.139 39.000 -0.040 0.000 0.987 193 F HN 0.017 nan 8.300 nan 0.000 0.475 194 A N -0.078 122.583 122.820 -0.265 0.000 1.902 194 A HA -0.244 4.080 4.320 0.006 0.000 0.217 194 A C 2.299 179.719 177.584 -0.274 0.000 1.181 194 A CA 1.777 53.546 52.037 -0.446 0.000 0.623 194 A CB -1.079 17.636 19.000 -0.476 0.000 0.818 194 A HN 0.579 nan 8.150 nan 0.000 0.443 195 E N -0.716 119.406 120.200 -0.130 0.000 2.077 195 E HA -0.182 4.172 4.350 0.006 0.000 0.193 195 E C 2.066 178.652 176.600 -0.023 0.000 0.989 195 E CA 1.321 57.686 56.400 -0.058 0.000 0.800 195 E CB -0.185 29.557 29.700 0.070 0.000 0.746 195 E HN 0.664 nan 8.360 nan 0.000 0.452 196 M N -0.116 119.506 119.600 0.036 0.000 2.159 196 M HA -0.162 4.322 4.480 0.006 0.000 0.263 196 M C 2.266 178.576 176.300 0.016 0.000 1.063 196 M CA 0.981 56.328 55.300 0.078 0.000 1.110 196 M CB 0.020 32.740 32.600 0.200 0.000 1.374 196 M HN 0.091 nan 8.290 nan 0.000 0.411 197 V N 0.059 119.935 119.914 -0.062 0.000 2.270 197 V HA -0.221 3.902 4.120 0.006 0.000 0.245 197 V C 2.564 178.585 176.094 -0.121 0.000 1.043 197 V CA 2.365 64.597 62.300 -0.113 0.000 1.014 197 V CB -1.117 30.544 31.823 -0.269 0.000 0.645 197 V HN 0.619 nan 8.190 nan 0.000 0.447 198 T N -2.747 111.711 114.554 -0.160 0.000 3.081 198 T HA -0.012 4.342 4.350 0.006 0.000 0.255 198 T C 1.069 175.703 174.700 -0.109 0.000 1.113 198 T CA 0.334 62.345 62.100 -0.149 0.000 1.082 198 T CB -0.187 68.562 68.868 -0.197 0.000 0.939 198 T HN 0.523 nan 8.240 nan 0.000 0.506 199 R N -0.036 120.413 120.500 -0.084 0.000 3.776 199 R HA -0.117 4.227 4.340 0.006 0.000 0.312 199 R C -0.013 176.250 176.300 -0.061 0.000 1.181 199 R CA 0.691 56.756 56.100 -0.057 0.000 0.836 199 R CB -1.981 28.285 30.300 -0.056 0.000 1.324 199 R HN 0.561 nan 8.270 nan 0.000 0.501 200 R N 0.085 120.532 120.500 -0.089 0.000 2.566 200 R HA 0.539 4.883 4.340 0.006 0.000 0.271 200 R C -0.896 175.313 176.300 -0.153 0.000 1.071 200 R CA 0.070 56.103 56.100 -0.112 0.000 0.915 200 R CB 1.616 31.831 30.300 -0.142 0.000 1.228 200 R HN 0.161 nan 8.270 nan 0.000 0.449 201 A N 4.076 126.798 122.820 -0.165 0.000 2.561 201 A HA 0.038 4.362 4.320 0.006 0.000 0.234 201 A C 1.067 178.420 177.584 -0.385 0.000 1.055 201 A CA -0.071 51.825 52.037 -0.235 0.000 0.756 201 A CB 0.267 18.995 19.000 -0.453 0.000 0.986 201 A HN 0.878 nan 8.150 nan 0.000 0.505 202 L N 0.602 121.549 121.223 -0.459 0.000 2.023 202 L HA 0.060 4.403 4.340 0.006 0.000 0.205 202 L C -0.042 176.323 176.870 -0.842 0.000 1.073 202 L CA 1.342 55.720 54.840 -0.771 0.000 0.745 202 L CB -0.117 41.305 42.059 -1.062 0.000 0.900 202 L HN 0.746 nan 8.230 nan 0.000 0.435 203 F N -0.338 119.417 119.950 -0.325 0.000 2.550 203 F HA 0.344 4.874 4.527 0.005 0.000 0.348 203 F C -2.096 173.345 175.800 -0.598 0.000 1.219 203 F CA -2.783 55.017 58.000 -0.333 0.000 1.203 203 F CB 0.023 38.938 39.000 -0.142 0.000 1.436 203 F HN -0.117 nan 8.300 nan 0.000 0.541 204 P HA 0.058 nan 4.420 nan 0.000 0.262 204 P C 0.941 177.834 177.300 -0.678 0.000 1.647 204 P CA 0.164 62.373 63.100 -1.484 0.000 0.865 204 P CB -0.050 30.985 31.700 -1.107 0.000 1.834 205 G N 1.673 110.297 108.800 -0.294 0.000 2.491 205 G HA2 0.101 4.065 3.960 0.006 0.000 0.238 205 G HA3 0.101 4.065 3.960 0.006 0.000 0.238 205 G C 0.435 175.455 174.900 0.200 0.000 1.277 205 G CA -0.299 44.797 45.100 -0.006 0.000 0.851 205 G HN 0.261 nan 8.290 nan 0.000 0.573 206 D N -1.470 118.993 120.400 0.104 0.000 2.535 206 D HA 0.183 4.826 4.640 0.006 0.000 0.229 206 D C 0.473 176.800 176.300 0.044 0.000 1.238 206 D CA 0.183 54.256 54.000 0.121 0.000 0.824 206 D CB 0.089 40.948 40.800 0.097 0.000 1.045 206 D HN 0.550 nan 8.370 nan 0.000 0.500 207 S N -1.697 114.009 115.700 0.010 0.000 2.611 207 S HA 0.228 4.702 4.470 0.006 0.000 0.270 207 S C 0.376 174.934 174.600 -0.070 0.000 1.131 207 S CA -0.778 57.402 58.200 -0.033 0.000 0.826 207 S CB 1.318 64.484 63.200 -0.056 0.000 1.095 207 S HN -0.133 nan 8.310 nan 0.000 0.461 208 E N 0.017 120.166 120.200 -0.084 0.000 2.077 208 E HA -0.107 4.247 4.350 0.006 0.000 0.193 208 E C 1.548 178.021 176.600 -0.211 0.000 0.989 208 E CA 1.403 57.735 56.400 -0.114 0.000 0.800 208 E CB -0.218 29.431 29.700 -0.084 0.000 0.746 208 E HN 0.563 nan 8.360 nan 0.000 0.452 209 I N 1.670 122.082 120.570 -0.264 0.000 2.252 209 I HA -0.219 3.955 4.170 0.006 0.000 0.245 209 I C 1.913 177.693 176.117 -0.562 0.000 1.102 209 I CA 1.509 62.506 61.300 -0.504 0.000 1.385 209 I CB -0.150 37.545 38.000 -0.507 0.000 1.064 209 I HN -0.019 nan 8.210 nan 0.000 0.414 210 D N -0.782 119.432 120.400 -0.309 0.000 2.144 210 D HA -0.276 4.368 4.640 0.006 0.000 0.199 210 D C 2.141 178.339 176.300 -0.171 0.000 0.984 210 D CA 1.167 55.052 54.000 -0.191 0.000 0.834 210 D CB -0.032 40.711 40.800 -0.095 0.000 0.955 210 D HN 0.341 nan 8.370 nan 0.000 0.465 211 Q N -0.360 119.339 119.800 -0.169 0.000 2.046 211 Q HA -0.063 4.281 4.340 0.006 0.000 0.200 211 Q C 1.954 177.800 176.000 -0.257 0.000 0.975 211 Q CA 1.030 56.746 55.803 -0.144 0.000 0.836 211 Q CB -0.572 28.119 28.738 -0.079 0.000 0.896 211 Q HN 0.367 nan 8.270 nan 0.000 0.428 212 L N -0.515 120.494 121.223 -0.356 0.000 2.017 212 L HA -0.081 4.262 4.340 0.006 0.000 0.208 212 L C 1.874 178.346 176.870 -0.664 0.000 1.073 212 L CA 1.670 56.162 54.840 -0.581 0.000 0.745 212 L CB -0.721 40.941 42.059 -0.661 0.000 0.894 212 L HN 0.262 nan 8.230 nan 0.000 0.432 213 F N -0.145 119.446 119.950 -0.599 0.000 2.293 213 F HA -0.068 4.462 4.527 0.006 0.000 0.300 213 F C 2.609 178.145 175.800 -0.440 0.000 1.086 213 F CA 0.802 58.557 58.000 -0.410 0.000 1.375 213 F CB -0.884 38.058 39.000 -0.096 0.000 1.045 213 F HN 0.120 nan 8.300 nan 0.000 0.516 214 R N -0.011 120.382 120.500 -0.178 0.000 2.092 214 R HA -0.094 4.250 4.340 0.006 0.000 0.231 214 R C 2.259 178.398 176.300 -0.268 0.000 1.119 214 R CA 1.198 57.183 56.100 -0.192 0.000 0.970 214 R CB -0.393 29.852 30.300 -0.093 0.000 0.864 214 R HN 0.252 nan 8.270 nan 0.000 0.440 215 I N 0.050 120.341 120.570 -0.464 0.000 2.179 215 I HA -0.274 3.900 4.170 0.006 0.000 0.242 215 I C 1.767 177.928 176.117 0.074 0.000 1.088 215 I CA 1.125 62.064 61.300 -0.602 0.000 1.357 215 I CB -0.277 37.490 38.000 -0.388 0.000 1.051 215 I HN 0.049 nan 8.210 nan 0.000 0.409 216 F N 1.446 121.388 119.950 -0.013 0.000 2.161 216 F HA -0.182 4.349 4.527 0.006 0.000 0.300 216 F C 2.651 178.443 175.800 -0.014 0.000 1.089 216 F CA 1.301 59.379 58.000 0.130 0.000 1.282 216 F CB -1.199 37.935 39.000 0.223 0.000 1.010 216 F HN 0.041 nan 8.300 nan 0.000 0.485 217 R N -0.890 119.484 120.500 -0.211 0.000 2.115 217 R HA -0.074 4.269 4.340 0.006 0.000 0.230 217 R C 2.061 178.295 176.300 -0.110 0.000 1.111 217 R CA 1.742 57.549 56.100 -0.487 0.000 0.976 217 R CB -0.623 29.212 30.300 -0.775 0.000 0.870 217 R HN 0.166 nan 8.270 nan 0.000 0.445 218 T N 0.267 114.842 114.554 0.035 0.000 2.939 218 T HA 0.055 4.409 4.350 0.006 0.000 0.254 218 T C 1.040 175.863 174.700 0.205 0.000 1.041 218 T CA 0.669 62.846 62.100 0.128 0.000 1.142 218 T CB 0.172 69.204 68.868 0.272 0.000 0.874 218 T HN -0.030 nan 8.240 nan 0.000 0.452 219 L N 0.525 121.912 121.223 0.273 0.000 2.640 219 L HA 0.455 4.799 4.340 0.006 0.000 0.230 219 L C 1.191 178.309 176.870 0.412 0.000 1.123 219 L CA 0.178 55.221 54.840 0.338 0.000 0.900 219 L CB -0.887 41.320 42.059 0.246 0.000 1.146 219 L HN 0.400 nan 8.230 nan 0.000 0.484 220 G N -0.411 108.598 108.800 0.349 0.000 2.722 220 G HA2 -0.209 3.754 3.960 0.006 0.000 0.686 220 G HA3 -0.209 3.754 3.960 0.006 0.000 0.686 220 G C -0.084 174.941 174.900 0.209 0.000 1.282 220 G CA -0.517 44.757 45.100 0.290 0.000 0.817 220 G HN -0.006 nan 8.290 nan 0.000 0.605 221 T N 4.974 119.550 114.554 0.036 0.000 2.853 221 T HA 0.444 4.797 4.350 0.006 0.000 0.298 221 T C -1.173 173.267 174.700 -0.434 0.000 0.978 221 T CA 0.334 62.174 62.100 -0.433 0.000 1.152 221 T CB 1.038 69.721 68.868 -0.309 0.000 0.914 221 T HN 0.666 nan 8.240 nan 0.000 0.539 222 P HA 0.265 nan 4.420 nan 0.000 0.271 222 P C -0.945 176.201 177.300 -0.257 0.000 1.218 222 P CA -0.375 62.387 63.100 -0.564 0.000 0.780 222 P CB 0.833 32.034 31.700 -0.832 0.000 0.901 223 D N 0.049 120.367 120.400 -0.136 0.000 2.714 223 D HA 0.195 4.839 4.640 0.006 0.000 0.278 223 D C 0.854 177.105 176.300 -0.082 0.000 1.102 223 D CA -0.639 53.296 54.000 -0.109 0.000 1.108 223 D CB 0.222 40.986 40.800 -0.061 0.000 1.444 223 D HN 0.107 nan 8.370 nan 0.000 0.568 224 E N -0.399 119.743 120.200 -0.097 0.000 2.204 224 E HA -0.063 4.291 4.350 0.006 0.000 0.195 224 E C 1.998 178.599 176.600 0.001 0.000 0.990 224 E CA 0.524 56.883 56.400 -0.068 0.000 0.821 224 E CB -0.147 29.503 29.700 -0.084 0.000 0.750 224 E HN 0.350 nan 8.360 nan 0.000 0.477 225 V N 1.324 121.241 119.914 0.006 0.000 2.223 225 V HA -0.234 3.889 4.120 0.006 0.000 0.244 225 V C 2.656 178.782 176.094 0.054 0.000 1.045 225 V CA 2.049 64.364 62.300 0.024 0.000 1.000 225 V CB -0.844 30.991 31.823 0.019 0.000 0.635 225 V HN 0.239 nan 8.190 nan 0.000 0.445 226 V N -4.362 115.599 119.914 0.078 0.000 2.871 226 V HA -0.021 4.102 4.120 0.006 0.000 0.256 226 V C 0.834 177.050 176.094 0.203 0.000 1.082 226 V CA 0.792 63.163 62.300 0.117 0.000 1.105 226 V CB -0.250 31.667 31.823 0.156 0.000 0.713 226 V HN 0.626 nan 8.190 nan 0.000 0.473 227 W N 2.091 123.376 121.300 -0.024 0.000 2.330 227 W HA 0.594 5.258 4.660 0.006 0.000 0.286 227 W C -3.373 173.120 176.519 -0.043 0.000 1.019 227 W CA -3.419 53.919 57.345 -0.011 0.000 1.485 227 W CB 0.821 30.274 29.460 -0.012 0.000 1.457 227 W HN 0.099 nan 8.180 nan 0.000 0.359 228 P HA 0.215 nan 4.420 nan 0.000 0.261 228 P C 0.839 178.160 177.300 0.036 0.000 1.183 228 P CA 2.419 65.582 63.100 0.105 0.000 0.761 228 P CB 0.689 32.451 31.700 0.103 0.000 0.785 229 G N 2.002 110.727 108.800 -0.125 0.000 2.175 229 G HA2 -0.290 3.674 3.960 0.006 0.000 0.244 229 G HA3 -0.290 3.674 3.960 0.006 0.000 0.244 229 G C 0.931 175.567 174.900 -0.442 0.000 0.982 229 G CA 0.108 45.091 45.100 -0.195 0.000 0.641 229 G HN 0.510 nan 8.290 nan 0.000 0.527 230 V N 1.595 121.091 119.914 -0.697 0.000 2.358 230 V HA -0.084 4.040 4.120 0.006 0.000 0.246 230 V C 2.961 178.519 176.094 -0.894 0.000 1.047 230 V CA 3.760 65.432 62.300 -1.046 0.000 1.035 230 V CB -0.506 30.690 31.823 -1.045 0.000 0.658 230 V HN 1.063 nan 8.190 nan 0.000 0.452 231 T N -3.150 110.848 114.554 -0.926 0.000 3.072 231 T HA -0.035 4.318 4.350 0.006 0.000 0.266 231 T C 1.561 175.981 174.700 -0.466 0.000 1.127 231 T CA 1.320 62.716 62.100 -1.174 0.000 1.107 231 T CB -0.212 68.217 68.868 -0.731 0.000 0.910 231 T HN 0.449 nan 8.240 nan 0.000 0.513 232 S N 0.708 116.214 115.700 -0.324 0.000 2.556 232 S HA 0.404 4.878 4.470 0.006 0.000 0.216 232 S C 0.596 175.140 174.600 -0.094 0.000 0.970 232 S CA -0.361 57.749 58.200 -0.151 0.000 0.912 232 S CB -0.256 62.871 63.200 -0.122 0.000 0.790 232 S HN 0.520 nan 8.310 nan 0.000 0.504 233 M N 1.826 121.357 119.600 -0.115 0.000 2.242 233 M HA 0.185 4.668 4.480 0.006 0.000 0.344 233 M C -1.640 174.687 176.300 0.046 0.000 1.140 233 M CA -1.943 53.336 55.300 -0.035 0.000 1.160 233 M CB 0.000 32.556 32.600 -0.074 0.000 1.491 233 M HN -0.148 nan 8.290 nan 0.000 0.459 234 P HA -0.220 nan 4.420 nan 0.000 0.219 234 P C 0.176 177.509 177.300 0.055 0.000 1.161 234 P CA 1.571 64.695 63.100 0.040 0.000 0.909 234 P CB 0.125 31.843 31.700 0.031 0.000 0.793 235 D N -3.514 116.942 120.400 0.093 0.000 2.388 235 D HA 0.040 4.683 4.640 0.006 0.000 0.221 235 D C 0.170 176.567 176.300 0.163 0.000 1.133 235 D CA -0.226 53.837 54.000 0.106 0.000 0.831 235 D CB -0.374 40.498 40.800 0.118 0.000 0.962 235 D HN 0.239 nan 8.370 nan 0.000 0.502 236 Y N 2.120 122.448 120.300 0.047 0.000 2.346 236 Y HA 0.192 4.746 4.550 0.007 0.000 0.330 236 Y C -0.118 175.580 175.900 -0.337 0.000 1.178 236 Y CA -0.049 58.070 58.100 0.031 0.000 1.331 236 Y CB 0.615 39.070 38.460 -0.008 0.000 1.253 236 Y HN -0.379 nan 8.280 nan 0.000 0.529 237 K N 7.614 126.918 120.400 -1.828 0.000 2.545 237 K HA 0.256 4.579 4.320 0.006 0.000 0.252 237 K C -2.359 173.465 176.600 -1.294 0.000 0.948 237 K CA -2.002 53.508 56.287 -1.296 0.000 0.827 237 K CB 1.657 33.474 32.500 -1.139 0.000 1.128 237 K HN 0.402 nan 8.250 nan 0.000 0.429 238 P HA -0.210 nan 4.420 nan 0.000 0.218 238 P C 0.900 178.052 177.300 -0.247 0.000 1.146 238 P CA 1.362 64.339 63.100 -0.206 0.000 0.820 238 P CB 0.253 31.918 31.700 -0.059 0.000 0.778 239 S N -2.708 112.804 115.700 -0.314 0.000 2.660 239 S HA 0.008 4.482 4.470 0.006 0.000 0.223 239 S C 0.461 175.003 174.600 -0.097 0.000 0.963 239 S CA -0.248 57.843 58.200 -0.183 0.000 0.932 239 S CB -1.203 61.913 63.200 -0.140 0.000 0.775 239 S HN -0.143 nan 8.310 nan 0.000 0.531 240 F N 3.439 123.293 119.950 -0.159 0.000 2.529 240 F HA 0.397 4.928 4.527 0.006 0.000 0.365 240 F C -1.880 173.762 175.800 -0.265 0.000 1.102 240 F CA -2.711 55.223 58.000 -0.111 0.000 1.271 240 F CB -0.609 38.367 39.000 -0.041 0.000 1.120 240 F HN 0.058 nan 8.300 nan 0.000 0.579 241 P HA 0.022 nan 4.420 nan 0.000 0.269 241 P C -0.740 176.196 177.300 -0.606 0.000 1.209 241 P CA -0.313 62.390 63.100 -0.662 0.000 0.776 241 P CB 0.439 31.335 31.700 -1.340 0.000 0.876 242 K N 3.638 123.732 120.400 -0.510 0.000 2.300 242 K HA 0.159 4.482 4.320 0.006 0.000 0.264 242 K C -0.945 175.494 176.600 -0.269 0.000 1.083 242 K CA -0.479 55.634 56.287 -0.290 0.000 0.958 242 K CB 0.281 32.681 32.500 -0.166 0.000 1.318 242 K HN 0.409 nan 8.250 nan 0.000 0.448 243 W N 1.852 123.117 121.300 -0.059 0.000 2.436 243 W HA 0.466 5.129 4.660 0.005 0.000 0.347 243 W C 0.099 176.622 176.519 0.007 0.000 1.136 243 W CA -0.987 56.348 57.345 -0.016 0.000 1.286 243 W CB 1.567 31.033 29.460 0.010 0.000 1.253 243 W HN 0.548 nan 8.180 nan 0.000 0.617 244 A N 2.402 125.398 122.820 0.294 0.000 2.303 244 A HA 0.498 4.822 4.320 0.006 0.000 0.317 244 A C 0.040 177.737 177.584 0.189 0.000 1.149 244 A CA -0.749 51.400 52.037 0.185 0.000 0.822 244 A CB 0.628 19.711 19.000 0.137 0.000 1.131 244 A HN 0.643 nan 8.150 nan 0.000 0.493 245 R N 1.707 122.308 120.500 0.169 0.000 2.401 245 R HA 0.120 4.464 4.340 0.006 0.000 0.299 245 R C -0.448 175.942 176.300 0.150 0.000 1.064 245 R CA -0.273 55.937 56.100 0.182 0.000 1.000 245 R CB 0.330 30.743 30.300 0.188 0.000 0.973 245 R HN 0.752 nan 8.270 nan 0.000 0.438 246 Q N 1.972 121.860 119.800 0.146 0.000 2.368 246 Q HA 0.029 4.373 4.340 0.006 0.000 0.237 246 Q C -0.463 175.630 176.000 0.155 0.000 0.987 246 Q CA 0.144 56.013 55.803 0.110 0.000 0.896 246 Q CB 0.804 29.580 28.738 0.063 0.000 1.241 246 Q HN 0.619 nan 8.270 nan 0.000 0.485 247 D N 0.563 121.036 120.400 0.122 0.000 2.264 247 D HA 0.038 4.681 4.640 0.006 0.000 0.250 247 D C 0.442 176.861 176.300 0.199 0.000 1.113 247 D CA -0.337 53.757 54.000 0.156 0.000 0.871 247 D CB 0.561 41.415 40.800 0.090 0.000 1.167 247 D HN 0.252 nan 8.370 nan 0.000 0.447 248 F N 1.891 121.816 119.950 -0.042 0.000 2.236 248 F HA -0.235 4.297 4.527 0.008 0.000 0.302 248 F C 2.736 178.482 175.800 -0.090 0.000 1.073 248 F CA 1.319 59.271 58.000 -0.080 0.000 1.336 248 F CB -0.730 38.213 39.000 -0.095 0.000 1.040 248 F HN 0.427 nan 8.300 nan 0.000 0.507 249 S N -0.739 115.022 115.700 0.101 0.000 2.442 249 S HA -0.228 4.246 4.470 0.006 0.000 0.236 249 S C 2.001 176.582 174.600 -0.032 0.000 1.007 249 S CA 1.255 59.466 58.200 0.018 0.000 0.965 249 S CB -0.508 62.705 63.200 0.022 0.000 0.773 249 S HN 0.531 nan 8.310 nan 0.000 0.504 250 K N 0.688 121.069 120.400 -0.032 0.000 2.284 250 K HA 0.168 4.491 4.320 0.006 0.000 0.198 250 K C 1.657 178.181 176.600 -0.128 0.000 1.048 250 K CA 0.660 56.910 56.287 -0.062 0.000 0.987 250 K CB 0.069 32.549 32.500 -0.033 0.000 0.800 250 K HN 0.322 nan 8.250 nan 0.000 0.486 251 V N 1.176 120.973 119.914 -0.195 0.000 2.488 251 V HA -0.090 4.034 4.120 0.006 0.000 0.246 251 V C 1.312 177.184 176.094 -0.370 0.000 1.046 251 V CA 1.265 63.368 62.300 -0.328 0.000 1.053 251 V CB 0.841 32.339 31.823 -0.542 0.000 0.679 251 V HN 0.336 nan 8.190 nan 0.000 0.458 252 V N -1.773 117.933 119.914 -0.347 0.000 2.647 252 V HA 0.468 4.591 4.120 0.006 0.000 0.305 252 V C -2.565 173.392 176.094 -0.228 0.000 1.162 252 V CA -1.708 60.392 62.300 -0.333 0.000 1.248 252 V CB 0.345 31.895 31.823 -0.454 0.000 1.508 252 V HN 0.262 nan 8.190 nan 0.000 0.647 253 P HA 0.374 nan 4.420 nan 0.000 0.274 253 P C -2.352 174.878 177.300 -0.118 0.000 1.231 253 P CA -1.118 61.913 63.100 -0.116 0.000 0.790 253 P CB 1.278 32.924 31.700 -0.089 0.000 0.951 254 P HA 0.197 nan 4.420 nan 0.000 0.250 254 P C -0.022 177.244 177.300 -0.055 0.000 1.808 254 P CA -0.555 62.508 63.100 -0.062 0.000 1.117 254 P CB 0.026 31.701 31.700 -0.041 0.000 1.602 255 L N 2.443 123.608 121.223 -0.097 0.000 2.525 255 L HA 0.058 4.401 4.340 0.006 0.000 0.278 255 L C 0.527 177.370 176.870 -0.045 0.000 1.218 255 L CA 0.349 55.132 54.840 -0.095 0.000 0.878 255 L CB -0.191 41.728 42.059 -0.233 0.000 1.127 255 L HN 0.080 nan 8.230 nan 0.000 0.492 256 D N 2.071 122.482 120.400 0.019 0.000 2.380 256 D HA -0.003 4.641 4.640 0.006 0.000 0.254 256 D C 0.823 177.138 176.300 0.025 0.000 1.288 256 D CA -0.049 53.976 54.000 0.041 0.000 1.008 256 D CB 0.346 41.204 40.800 0.096 0.000 1.099 256 D HN 0.618 nan 8.370 nan 0.000 0.537 257 E N -0.725 119.501 120.200 0.043 0.000 2.110 257 E HA -0.188 4.165 4.350 0.006 0.000 0.193 257 E C 1.249 177.887 176.600 0.063 0.000 0.988 257 E CA 1.510 57.934 56.400 0.041 0.000 0.804 257 E CB -0.216 29.509 29.700 0.041 0.000 0.745 257 E HN 0.437 nan 8.360 nan 0.000 0.458 258 D N -0.870 119.605 120.400 0.124 0.000 2.097 258 D HA -0.110 4.533 4.640 0.006 0.000 0.195 258 D C 1.876 178.181 176.300 0.007 0.000 0.989 258 D CA 1.462 55.598 54.000 0.227 0.000 0.827 258 D CB -0.643 40.381 40.800 0.372 0.000 0.966 258 D HN 0.371 nan 8.370 nan 0.000 0.456 259 G N 0.912 109.573 108.800 -0.230 0.000 2.418 259 G HA2 -0.272 3.692 3.960 0.006 0.000 0.217 259 G HA3 -0.272 3.692 3.960 0.006 0.000 0.217 259 G C 1.737 176.436 174.900 -0.335 0.000 1.158 259 G CA 0.387 45.036 45.100 -0.751 0.000 0.771 259 G HN 0.226 nan 8.290 nan 0.000 0.545 260 R N 0.269 120.674 120.500 -0.157 0.000 2.092 260 R HA -0.012 4.332 4.340 0.006 0.000 0.231 260 R C 2.908 179.189 176.300 -0.031 0.000 1.119 260 R CA 1.252 57.342 56.100 -0.017 0.000 0.970 260 R CB -0.409 29.920 30.300 0.047 0.000 0.864 260 R HN 0.423 nan 8.270 nan 0.000 0.440 261 S N 1.196 116.873 115.700 -0.038 0.000 2.348 261 S HA -0.137 4.337 4.470 0.006 0.000 0.221 261 S C 1.944 176.513 174.600 -0.053 0.000 1.033 261 S CA 1.135 59.335 58.200 0.001 0.000 1.010 261 S CB -0.180 63.118 63.200 0.164 0.000 0.891 261 S HN 0.250 nan 8.310 nan 0.000 0.442 262 L N 1.395 122.464 121.223 -0.256 0.000 2.046 262 L HA 0.081 4.424 4.340 0.006 0.000 0.208 262 L C 2.201 178.962 176.870 -0.181 0.000 1.077 262 L CA 1.819 56.369 54.840 -0.482 0.000 0.747 262 L CB -1.046 40.443 42.059 -0.950 0.000 0.896 262 L HN 0.475 nan 8.230 nan 0.000 0.432 263 L N -0.848 120.337 121.223 -0.062 0.000 2.083 263 L HA -0.178 4.165 4.340 0.006 0.000 0.209 263 L C 2.700 179.593 176.870 0.038 0.000 1.083 263 L CA 2.112 56.991 54.840 0.065 0.000 0.752 263 L CB -0.992 41.085 42.059 0.029 0.000 0.899 263 L HN 0.494 nan 8.230 nan 0.000 0.433 264 S N -1.283 114.365 115.700 -0.086 0.000 2.399 264 S HA -0.231 4.243 4.470 0.006 0.000 0.231 264 S C 1.909 176.198 174.600 -0.520 0.000 1.022 264 S CA 1.537 59.475 58.200 -0.436 0.000 0.983 264 S CB -0.232 62.538 63.200 -0.717 0.000 0.803 264 S HN 0.712 nan 8.310 nan 0.000 0.480 265 Q N -0.399 119.160 119.800 -0.401 0.000 2.311 265 Q HA 0.164 4.508 4.340 0.006 0.000 0.203 265 Q C 1.985 177.857 176.000 -0.214 0.000 0.954 265 Q CA 0.909 56.443 55.803 -0.448 0.000 0.885 265 Q CB -0.091 28.567 28.738 -0.133 0.000 0.963 265 Q HN 0.607 nan 8.270 nan 0.000 0.471 266 M N -0.370 119.155 119.600 -0.124 0.000 2.558 266 M HA -0.025 4.459 4.480 0.006 0.000 0.255 266 M C 0.524 176.771 176.300 -0.089 0.000 1.113 266 M CA 0.604 55.882 55.300 -0.037 0.000 1.097 266 M CB 0.472 33.069 32.600 -0.006 0.000 1.426 266 M HN 0.084 nan 8.290 nan 0.000 0.488 267 L N -1.260 119.854 121.223 -0.181 0.000 2.857 267 L HA 0.226 4.570 4.340 0.006 0.000 0.249 267 L C 0.136 176.983 176.870 -0.038 0.000 1.172 267 L CA 0.065 54.731 54.840 -0.290 0.000 0.980 267 L CB -0.914 40.961 42.059 -0.307 0.000 1.299 267 L HN 0.146 nan 8.230 nan 0.000 0.535 268 H N -1.877 117.205 119.070 0.021 0.000 3.001 268 H HA -0.073 4.486 4.556 0.005 0.000 0.334 268 H C 0.605 175.959 175.328 0.044 0.000 1.034 268 H CA 0.110 56.171 56.048 0.021 0.000 1.420 268 H CB 0.894 30.664 29.762 0.013 0.000 1.405 268 H HN 0.053 nan 8.280 nan 0.000 0.593 269 Y N 0.872 121.262 120.300 0.149 0.000 2.070 269 Y HA -0.222 4.331 4.550 0.005 0.000 0.280 269 Y C 1.500 176.840 175.900 -0.933 0.000 1.148 269 Y CA 1.470 59.451 58.100 -0.198 0.000 1.125 269 Y CB -0.125 38.337 38.460 0.003 0.000 0.975 269 Y HN 0.654 nan 8.280 nan 0.000 0.492 270 D N 0.674 120.672 120.400 -0.670 0.000 2.389 270 D HA -0.017 4.626 4.640 0.006 0.000 0.263 270 D C -1.911 174.152 176.300 -0.395 0.000 1.255 270 D CA -1.450 52.025 54.000 -0.875 0.000 0.914 270 D CB 1.092 41.686 40.800 -0.344 0.000 1.116 270 D HN 0.059 nan 8.370 nan 0.000 0.502 271 P HA -0.141 nan 4.420 nan 0.000 0.216 271 P C 0.544 177.846 177.300 0.003 0.000 1.150 271 P CA 1.228 64.286 63.100 -0.069 0.000 0.843 271 P CB 0.236 31.953 31.700 0.028 0.000 0.787 272 N N -1.082 117.620 118.700 0.003 0.000 2.396 272 N HA -0.070 4.674 4.740 0.006 0.000 0.180 272 N C 1.380 176.906 175.510 0.027 0.000 1.028 272 N CA 0.869 53.937 53.050 0.031 0.000 0.893 272 N CB -0.307 38.207 38.487 0.044 0.000 0.967 272 N HN 0.209 nan 8.380 nan 0.000 0.440 273 K N 0.159 120.558 120.400 -0.001 0.000 2.314 273 K HA 0.085 4.409 4.320 0.006 0.000 0.198 273 K C 0.503 177.192 176.600 0.150 0.000 1.045 273 K CA -0.104 56.188 56.287 0.008 0.000 0.988 273 K CB 0.311 32.715 32.500 -0.161 0.000 0.783 273 K HN 0.078 nan 8.250 nan 0.000 0.484 274 R N 2.270 122.860 120.500 0.151 0.000 2.538 274 R HA 0.040 4.384 4.340 0.006 0.000 0.282 274 R C -0.001 176.395 176.300 0.159 0.000 1.009 274 R CA -0.012 56.206 56.100 0.197 0.000 1.063 274 R CB 0.156 30.554 30.300 0.164 0.000 0.945 274 R HN 0.118 nan 8.270 nan 0.000 0.414 275 I N 3.563 124.225 120.570 0.153 0.000 2.815 275 I HA -0.094 4.079 4.170 0.006 0.000 0.291 275 I C 0.348 176.545 176.117 0.134 0.000 1.209 275 I CA 0.508 61.889 61.300 0.136 0.000 1.431 275 I CB 0.713 38.789 38.000 0.127 0.000 1.351 275 I HN 0.822 nan 8.210 nan 0.000 0.585 276 S N 5.762 121.540 115.700 0.130 0.000 2.669 276 S HA 0.459 4.932 4.470 0.006 0.000 0.270 276 S C 1.007 175.699 174.600 0.154 0.000 1.225 276 S CA -0.226 58.058 58.200 0.140 0.000 0.991 276 S CB 1.615 64.885 63.200 0.117 0.000 0.987 276 S HN 0.813 nan 8.310 nan 0.000 0.552 277 A N 1.457 124.387 122.820 0.183 0.000 1.877 277 A HA -0.071 4.252 4.320 0.006 0.000 0.216 277 A C 2.243 179.877 177.584 0.084 0.000 1.186 277 A CA 1.305 53.418 52.037 0.127 0.000 0.620 277 A CB -0.880 18.181 19.000 0.103 0.000 0.822 277 A HN 0.759 nan 8.150 nan 0.000 0.443 278 K N -0.180 120.273 120.400 0.088 0.000 2.001 278 K HA -0.159 4.165 4.320 0.006 0.000 0.214 278 K C 2.275 178.932 176.600 0.096 0.000 1.050 278 K CA 1.672 58.001 56.287 0.069 0.000 0.934 278 K CB -0.766 31.776 32.500 0.071 0.000 0.718 278 K HN 0.418 nan 8.250 nan 0.000 0.443 279 A N 0.839 123.728 122.820 0.115 0.000 1.972 279 A HA -0.104 4.219 4.320 0.006 0.000 0.219 279 A C 2.333 180.035 177.584 0.197 0.000 1.169 279 A CA 2.123 54.243 52.037 0.139 0.000 0.635 279 A CB -0.544 18.534 19.000 0.131 0.000 0.810 279 A HN 0.393 nan 8.150 nan 0.000 0.446 280 A N -0.123 122.819 122.820 0.203 0.000 1.902 280 A HA -0.062 4.262 4.320 0.006 0.000 0.217 280 A C 2.073 179.899 177.584 0.404 0.000 1.181 280 A CA 1.464 53.676 52.037 0.292 0.000 0.623 280 A CB -0.617 18.521 19.000 0.230 0.000 0.818 280 A HN 0.483 nan 8.150 nan 0.000 0.443 281 L N -1.011 120.335 121.223 0.205 0.000 2.261 281 L HA -0.172 4.171 4.340 0.006 0.000 0.216 281 L C 2.621 179.683 176.870 0.320 0.000 1.114 281 L CA 0.877 55.794 54.840 0.129 0.000 0.777 281 L CB -0.283 41.749 42.059 -0.045 0.000 0.910 281 L HN 0.446 nan 8.230 nan 0.000 0.440 282 A N -2.441 120.556 122.820 0.296 0.000 2.275 282 A HA -0.022 4.302 4.320 0.006 0.000 0.212 282 A C 0.907 178.672 177.584 0.302 0.000 1.201 282 A CA -0.190 52.002 52.037 0.258 0.000 0.843 282 A CB -0.490 18.608 19.000 0.163 0.000 0.873 282 A HN 0.291 nan 8.150 nan 0.000 0.492 283 H N 0.786 120.049 119.070 0.322 0.000 2.897 283 H HA 0.092 4.653 4.556 0.008 0.000 0.347 283 H C -1.801 173.649 175.328 0.205 0.000 1.068 283 H CA -1.106 55.087 56.048 0.242 0.000 1.426 283 H CB 1.105 31.006 29.762 0.232 0.000 1.410 283 H HN -0.007 nan 8.280 nan 0.000 0.597 284 P HA -0.177 nan 4.420 nan 0.000 0.220 284 P C 1.345 178.769 177.300 0.207 0.000 1.144 284 P CA 0.880 64.032 63.100 0.086 0.000 0.800 284 P CB -0.185 31.480 31.700 -0.058 0.000 0.772 285 F N -0.587 119.498 119.950 0.225 0.000 2.202 285 F HA -0.135 4.395 4.527 0.005 0.000 0.301 285 F C 1.360 176.976 175.800 -0.307 0.000 1.082 285 F CA 1.293 59.208 58.000 -0.142 0.000 1.313 285 F CB -0.646 38.086 39.000 -0.447 0.000 1.024 285 F HN -0.171 nan 8.300 nan 0.000 0.495 286 F N 0.043 119.977 119.950 -0.027 0.000 2.773 286 F HA 0.104 4.634 4.527 0.005 0.000 0.304 286 F C 2.156 177.801 175.800 -0.259 0.000 1.129 286 F CA 0.203 58.043 58.000 -0.267 0.000 1.378 286 F CB -1.054 37.855 39.000 -0.152 0.000 1.095 286 F HN 0.003 nan 8.300 nan 0.000 0.565 287 Q N 1.741 121.522 119.800 -0.032 0.000 2.133 287 Q HA -0.247 4.097 4.340 0.006 0.000 0.208 287 Q C 1.062 177.006 176.000 -0.094 0.000 0.991 287 Q CA 2.330 58.109 55.803 -0.040 0.000 0.867 287 Q CB -0.338 28.385 28.738 -0.026 0.000 0.911 287 Q HN 0.454 nan 8.270 nan 0.000 0.417 288 D N -1.012 119.301 120.400 -0.144 0.000 2.525 288 D HA 0.092 4.736 4.640 0.006 0.000 0.229 288 D C -0.145 176.043 176.300 -0.187 0.000 1.202 288 D CA -0.040 53.873 54.000 -0.144 0.000 0.828 288 D CB -0.601 40.127 40.800 -0.121 0.000 1.008 288 D HN 0.148 nan 8.370 nan 0.000 0.493 289 V N -0.833 118.932 119.914 -0.248 0.000 2.872 289 V HA 0.544 4.667 4.120 0.006 0.000 0.307 289 V C 0.608 176.572 176.094 -0.217 0.000 1.072 289 V CA 0.078 62.205 62.300 -0.289 0.000 1.148 289 V CB 0.368 31.857 31.823 -0.556 0.000 0.954 289 V HN 0.447 nan 8.190 nan 0.000 0.490 290 T N 0.604 115.067 114.554 -0.152 0.000 2.778 290 T HA 0.552 4.906 4.350 0.006 0.000 0.293 290 T C -0.660 174.006 174.700 -0.056 0.000 1.144 290 T CA -0.886 61.159 62.100 -0.093 0.000 1.010 290 T CB 2.051 70.874 68.868 -0.074 0.000 1.325 290 T HN 0.905 nan 8.240 nan 0.000 0.515 291 K N 1.830 122.212 120.400 -0.029 0.000 2.540 291 K HA 0.467 4.791 4.320 0.006 0.000 0.218 291 K C -2.672 173.915 176.600 -0.021 0.000 1.017 291 K CA -1.630 54.653 56.287 -0.007 0.000 1.029 291 K CB 0.390 32.903 32.500 0.022 0.000 1.348 291 K HN 0.402 nan 8.250 nan 0.000 0.508 292 P HA 0.030 nan 4.420 nan 0.000 0.274 292 P C -0.811 176.472 177.300 -0.029 0.000 1.246 292 P CA -0.749 62.327 63.100 -0.040 0.000 0.795 292 P CB 0.835 32.500 31.700 -0.058 0.000 1.006 293 V N -0.921 118.991 119.914 -0.004 0.000 2.407 293 V HA 0.557 4.680 4.120 0.006 0.000 0.278 293 V C -2.115 174.002 176.094 0.039 0.000 1.037 293 V CA -1.906 60.403 62.300 0.016 0.000 0.900 293 V CB 0.554 32.393 31.823 0.027 0.000 0.983 293 V HN 0.475 nan 8.190 nan 0.000 0.459 294 P HA 0.244 nan 4.420 nan 0.000 0.276 294 P C -1.102 176.301 177.300 0.173 0.000 1.244 294 P CA -0.147 63.011 63.100 0.097 0.000 0.801 294 P CB 0.701 32.365 31.700 -0.060 0.000 1.006 295 H N 1.474 120.649 119.070 0.176 0.000 2.818 295 H HA 0.435 4.995 4.556 0.006 0.000 0.269 295 H C -0.962 174.482 175.328 0.194 0.000 1.277 295 H CA -0.386 55.747 56.048 0.142 0.000 1.290 295 H CB -0.865 28.971 29.762 0.122 0.000 1.479 295 H HN 0.101 nan 8.280 nan 0.000 0.507 296 L N 4.933 126.091 121.223 -0.107 0.000 2.309 296 L HA 0.460 4.804 4.340 0.006 0.000 0.282 296 L C -0.162 176.587 176.870 -0.200 0.000 1.036 296 L CA -0.356 54.428 54.840 -0.093 0.000 0.806 296 L CB 1.116 43.135 42.059 -0.066 0.000 1.220 296 L HN 0.506 nan 8.230 nan 0.000 0.429 297 R N 4.991 125.415 120.500 -0.127 0.000 2.407 297 R HA 0.483 4.826 4.340 0.006 0.000 0.298 297 R C -0.840 175.448 176.300 -0.020 0.000 1.166 297 R CA -0.462 55.578 56.100 -0.101 0.000 1.006 297 R CB 0.740 30.979 30.300 -0.102 0.000 1.145 297 R HN 0.568 nan 8.270 nan 0.000 0.538 298 L N 0.000 121.214 121.223 -0.015 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.859 54.840 0.031 0.000 0.813 298 L CB 0.000 42.070 42.059 0.018 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502