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 2wyy_1_K DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPXXXX XXXTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 1.462 121.374 119.914 -0.003 0.000 2.273 3 V HA 0.020 4.140 4.120 0.000 0.000 0.242 3 V C 1.192 177.285 176.094 -0.002 0.000 1.035 3 V CA 1.621 63.919 62.300 -0.003 0.000 1.013 3 V CB -0.155 31.666 31.823 -0.002 0.000 0.652 3 V HN 0.469 nan 8.190 nan 0.000 0.452 4 T N 1.278 115.831 114.554 -0.002 0.000 2.806 4 T HA 0.534 4.884 4.350 0.000 0.000 0.290 4 T C -0.513 174.186 174.700 -0.002 0.000 0.966 4 T CA -0.009 62.090 62.100 -0.002 0.000 1.060 4 T CB 1.636 70.503 68.868 -0.002 0.000 0.927 4 T HN 0.031 nan 8.240 nan 0.000 0.485 5 V N 4.617 124.530 119.914 -0.002 0.000 2.680 5 V HA 0.653 4.773 4.120 0.000 0.000 0.309 5 V C -0.338 175.755 176.094 -0.001 0.000 1.052 5 V CA -0.991 61.308 62.300 -0.002 0.000 0.908 5 V CB 1.973 33.795 31.823 -0.002 0.000 1.001 5 V HN 0.903 nan 8.190 nan 0.000 0.431 6 K N 2.321 122.721 120.400 -0.001 0.000 2.469 6 K HA 0.788 5.108 4.320 0.000 0.000 0.254 6 K C -0.913 175.687 176.600 -0.001 0.000 0.939 6 K CA -1.168 55.119 56.287 -0.001 0.000 0.812 6 K CB 2.455 34.954 32.500 -0.001 0.000 1.301 6 K HN 0.401 nan 8.250 nan 0.000 0.433 7 R N 2.218 122.717 120.500 -0.001 0.000 2.401 7 R HA 0.110 4.450 4.340 0.000 0.000 0.299 7 R C 1.024 177.323 176.300 -0.001 0.000 1.064 7 R CA -0.137 55.963 56.100 -0.001 0.000 1.000 7 R CB 0.204 30.503 30.300 -0.001 0.000 0.973 7 R HN 0.929 nan 8.270 nan 0.000 0.438 8 I N 2.581 123.150 120.570 -0.001 0.000 2.716 8 I HA 0.048 4.218 4.170 0.000 0.000 0.259 8 I C 1.257 177.374 176.117 -0.000 0.000 1.172 8 I CA 0.776 62.075 61.300 -0.000 0.000 1.478 8 I CB -0.041 37.959 38.000 -0.000 0.000 1.104 8 I HN 0.618 nan 8.210 nan 0.000 0.439 9 I N 2.895 123.464 120.570 -0.000 0.000 2.546 9 I HA -0.197 3.973 4.170 0.000 0.000 0.255 9 I C 1.580 177.696 176.117 -0.000 0.000 1.163 9 I CA 1.760 63.059 61.300 -0.000 0.000 1.457 9 I CB -0.360 37.640 38.000 -0.000 0.000 1.092 9 I HN 0.605 nan 8.210 nan 0.000 0.434 10 D N -2.077 118.323 120.400 -0.000 0.000 2.498 10 D HA 0.034 4.674 4.640 0.000 0.000 0.223 10 D C -0.203 176.097 176.300 -0.001 0.000 1.125 10 D CA 0.037 54.037 54.000 -0.001 0.000 0.835 10 D CB -0.342 40.458 40.800 -0.001 0.000 1.086 10 D HN 0.193 nan 8.370 nan 0.000 0.510 11 N N 0.857 119.557 118.700 -0.001 0.000 2.791 11 N HA -0.111 4.629 4.740 0.000 0.000 0.250 11 N C -0.687 174.822 175.510 -0.001 0.000 1.082 11 N CA 1.279 54.329 53.050 -0.001 0.000 0.680 11 N CB -2.351 36.136 38.487 -0.001 0.000 0.918 11 N HN 0.638 nan 8.380 nan 0.000 0.555 12 T N -4.123 110.430 114.554 -0.001 0.000 2.926 12 T HA 0.762 5.112 4.350 0.000 0.000 0.289 12 T C 0.108 174.808 174.700 -0.001 0.000 1.054 12 T CA -0.843 61.256 62.100 -0.001 0.000 1.015 12 T CB 2.551 71.419 68.868 -0.001 0.000 1.167 12 T HN -0.037 nan 8.240 nan 0.000 0.526 13 V N 1.719 121.633 119.914 -0.001 0.000 2.394 13 V HA 0.546 4.666 4.120 0.000 0.000 0.282 13 V C -0.076 176.018 176.094 -0.001 0.000 1.031 13 V CA -0.900 61.400 62.300 -0.001 0.000 0.881 13 V CB 1.031 32.853 31.823 -0.001 0.000 0.982 13 V HN 0.930 nan 8.190 nan 0.000 0.451 14 I N 4.564 125.133 120.570 -0.001 0.000 2.493 14 I HA 0.565 4.735 4.170 0.000 0.000 0.298 14 I C -0.716 175.400 176.117 -0.002 0.000 0.998 14 I CA -0.642 60.657 61.300 -0.001 0.000 1.137 14 I CB 1.926 39.925 38.000 -0.001 0.000 1.310 14 I HN 0.416 nan 8.210 nan 0.000 0.445 15 V N 8.109 128.022 119.914 -0.002 0.000 2.275 15 V HA 0.335 4.455 4.120 0.000 0.000 0.272 15 V C -2.195 173.897 176.094 -0.002 0.000 1.028 15 V CA -1.554 60.745 62.300 -0.002 0.000 0.810 15 V CB 0.415 32.237 31.823 -0.002 0.000 1.043 15 V HN 0.657 nan 8.190 nan 0.000 0.453 16 P HA 0.198 nan 4.420 nan 0.000 0.263 16 P C -0.526 176.772 177.300 -0.003 0.000 1.195 16 P CA 0.195 63.293 63.100 -0.003 0.000 0.762 16 P CB 0.151 31.849 31.700 -0.003 0.000 0.799 17 K N 3.261 123.659 120.400 -0.003 0.000 2.565 17 K HA 0.516 4.836 4.320 0.000 0.000 0.251 17 K C -0.879 175.719 176.600 -0.004 0.000 0.956 17 K CA -0.995 55.290 56.287 -0.003 0.000 0.809 17 K CB 1.279 33.777 32.500 -0.003 0.000 1.267 17 K HN 0.342 nan 8.250 nan 0.000 0.438 18 L N -0.298 120.922 121.223 -0.004 0.000 2.344 18 L HA 0.712 5.052 4.340 0.000 0.000 0.272 18 L C -2.355 174.512 176.870 -0.005 0.000 1.035 18 L CA -2.035 52.802 54.840 -0.005 0.000 0.807 18 L CB 0.635 42.691 42.059 -0.006 0.000 1.237 18 L HN 0.382 nan 8.230 nan 0.000 0.442 19 P HA 0.231 nan 4.420 nan 0.000 0.269 19 P C -0.434 176.863 177.300 -0.005 0.000 1.252 19 P CA -0.030 63.067 63.100 -0.004 0.000 0.780 19 P CB 0.894 32.592 31.700 -0.004 0.000 0.829 20 A N 3.861 126.678 122.820 -0.005 0.000 2.548 20 A HA -0.002 4.318 4.320 0.000 0.000 0.247 20 A C 0.327 177.906 177.584 -0.008 0.000 1.067 20 A CA -0.143 51.890 52.037 -0.007 0.000 0.757 20 A CB -0.546 18.451 19.000 -0.005 0.000 0.996 20 A HN 0.572 nan 8.150 nan 0.000 0.504 21 N N 3.229 121.923 118.700 -0.010 0.000 2.454 21 N HA 0.296 5.036 4.740 0.000 0.000 0.285 21 N C 0.312 175.815 175.510 -0.012 0.000 1.233 21 N CA 0.707 53.751 53.050 -0.011 0.000 1.036 21 N CB -0.061 38.418 38.487 -0.013 0.000 1.423 21 N HN 0.827 nan 8.380 nan 0.000 0.495 22 E N -0.107 120.088 120.200 -0.009 0.000 3.213 22 E HA -0.287 4.063 4.350 0.000 0.000 0.374 22 E C -0.423 176.171 176.600 -0.009 0.000 1.500 22 E CA 1.961 58.356 56.400 -0.008 0.000 1.497 22 E CB -0.674 29.021 29.700 -0.008 0.000 1.692 22 E HN 0.768 nan 8.360 nan 0.000 0.494 23 D N 1.495 121.888 120.400 -0.012 0.000 2.283 23 D HA 0.272 4.912 4.640 0.000 0.000 0.248 23 D C -1.961 174.326 176.300 -0.022 0.000 1.072 23 D CA -1.160 52.832 54.000 -0.013 0.000 0.929 23 D CB 1.308 42.101 40.800 -0.011 0.000 1.182 23 D HN -0.002 nan 8.370 nan 0.000 0.433 24 P HA -0.130 nan 4.420 nan 0.000 0.201 24 P C 1.124 178.386 177.300 -0.064 0.000 0.995 24 P CA 1.029 64.115 63.100 -0.024 0.000 0.866 24 P CB 0.182 31.884 31.700 0.004 0.000 0.652 25 V N -5.841 114.023 119.914 -0.083 0.000 3.426 25 V HA 0.305 4.426 4.120 0.000 0.000 0.279 25 V C 1.320 177.256 176.094 -0.263 0.000 1.544 25 V CA 0.649 62.810 62.300 -0.232 0.000 1.017 25 V CB 0.058 31.654 31.823 -0.378 0.000 0.821 25 V HN 0.189 nan 8.190 nan 0.000 0.432 26 E N 0.296 120.455 120.200 -0.068 0.000 4.474 26 E HA -0.350 4.000 4.350 0.000 0.000 0.187 26 E C 0.037 176.719 176.600 0.138 0.000 1.300 26 E CA 2.334 58.743 56.400 0.016 0.000 2.301 26 E CB -1.223 28.464 29.700 -0.021 0.000 1.864 26 E HN 0.831 nan 8.360 nan 0.000 0.361 27 Y N -2.928 117.367 120.300 -0.008 0.000 2.526 27 Y HA -0.237 4.313 4.550 0.000 0.000 0.022 27 Y C -1.704 174.207 175.900 0.018 0.000 1.721 27 Y CA 0.478 58.600 58.100 0.037 0.000 1.405 27 Y CB -0.950 37.547 38.460 0.062 0.000 2.052 27 Y HN 0.197 nan 8.280 nan 0.000 0.257 28 P HA -0.262 nan 4.420 nan 0.000 0.215 28 P C 1.337 178.496 177.300 -0.234 0.000 1.157 28 P CA 2.730 65.781 63.100 -0.082 0.000 0.868 28 P CB -0.206 31.502 31.700 0.014 0.000 0.788 29 A N 0.675 123.492 122.820 -0.004 0.000 1.883 29 A HA -0.220 4.100 4.320 0.000 0.000 0.217 29 A C 1.819 179.488 177.584 0.141 0.000 1.186 29 A CA 2.386 54.506 52.037 0.139 0.000 0.624 29 A CB -1.760 17.472 19.000 0.386 0.000 0.822 29 A HN 0.120 nan 8.150 nan 0.000 0.444 30 D N -2.354 118.125 120.400 0.132 0.000 2.403 30 D HA -0.070 4.570 4.640 0.000 0.000 0.227 30 D C 1.250 177.583 176.300 0.054 0.000 0.995 30 D CA 0.936 54.995 54.000 0.098 0.000 0.928 30 D CB -0.197 40.673 40.800 0.116 0.000 0.887 30 D HN 0.720 nan 8.370 nan 0.000 0.529 31 Y N -0.324 119.874 120.300 -0.169 0.000 2.230 31 Y HA 0.011 4.561 4.550 0.000 0.000 0.294 31 Y C 1.277 176.982 175.900 -0.326 0.000 1.120 31 Y CA 0.898 58.805 58.100 -0.322 0.000 1.129 31 Y CB -0.315 37.812 38.460 -0.555 0.000 1.040 31 Y HN -0.146 nan 8.280 nan 0.000 0.519 32 F N 0.850 120.827 119.950 0.045 0.000 2.722 32 F HA 0.045 4.572 4.527 0.000 0.000 0.298 32 F C 2.302 178.057 175.800 -0.074 0.000 1.175 32 F CA 0.854 58.824 58.000 -0.050 0.000 1.462 32 F CB -0.516 38.508 39.000 0.041 0.000 1.111 32 F HN 0.022 nan 8.300 nan 0.000 0.592 33 R N -0.064 120.468 120.500 0.054 0.000 2.193 33 R HA -0.075 4.265 4.340 0.000 0.000 0.213 33 R C 1.604 177.875 176.300 -0.048 0.000 1.055 33 R CA 0.972 57.087 56.100 0.025 0.000 0.995 33 R CB 0.153 30.469 30.300 0.027 0.000 0.893 33 R HN 0.056 nan 8.270 nan 0.000 0.459 34 K N -1.361 118.948 120.400 -0.151 0.000 2.240 34 K HA 0.174 4.494 4.320 0.000 0.000 0.202 34 K C 0.372 176.848 176.600 -0.207 0.000 1.053 34 K CA 0.338 56.515 56.287 -0.184 0.000 0.973 34 K CB 0.585 32.944 32.500 -0.235 0.000 0.924 34 K HN -0.115 nan 8.250 nan 0.000 0.477 35 S N -0.402 115.098 115.700 -0.333 0.000 2.536 35 S HA 0.405 4.875 4.470 0.000 0.000 0.298 35 S C 0.074 174.622 174.600 -0.086 0.000 1.083 35 S CA -0.606 57.443 58.200 -0.252 0.000 0.995 35 S CB 1.434 64.404 63.200 -0.383 0.000 1.058 35 S HN 0.002 nan 8.310 nan 0.000 0.488 36 K N 1.439 121.833 120.400 -0.009 0.000 2.361 36 K HA 0.252 4.572 4.320 0.000 0.000 0.194 36 K C 0.383 177.032 176.600 0.080 0.000 1.032 36 K CA 0.279 56.607 56.287 0.068 0.000 1.048 36 K CB 0.274 32.786 32.500 0.020 0.000 0.842 36 K HN 0.786 nan 8.250 nan 0.000 0.526 37 E N 0.203 120.427 120.200 0.039 0.000 2.320 37 E HA 0.303 4.653 4.350 0.000 0.000 0.264 37 E C -0.706 175.907 176.600 0.020 0.000 0.923 37 E CA -1.131 55.274 56.400 0.008 0.000 0.796 37 E CB 1.476 31.150 29.700 -0.044 0.000 1.262 37 E HN 0.103 nan 8.360 nan 0.000 0.428 38 I N -1.966 118.566 120.570 -0.064 0.000 2.359 38 I HA 0.421 4.591 4.170 0.000 0.000 0.284 38 I C -2.634 173.393 176.117 -0.150 0.000 1.018 38 I CA -2.844 58.396 61.300 -0.100 0.000 1.173 38 I CB 1.196 39.036 38.000 -0.266 0.000 1.326 38 I HN 0.163 nan 8.210 nan 0.000 0.462 39 P HA 0.151 nan 4.420 nan 0.000 0.265 39 P C -0.762 176.287 177.300 -0.417 0.000 1.222 39 P CA 0.102 62.969 63.100 -0.389 0.000 0.767 39 P CB 0.648 32.108 31.700 -0.401 0.000 0.801 40 L N 5.357 126.320 121.223 -0.433 0.000 2.301 40 L HA 0.337 4.677 4.340 0.000 0.000 0.278 40 L C -0.659 175.979 176.870 -0.386 0.000 1.022 40 L CA -0.923 53.741 54.840 -0.293 0.000 0.854 40 L CB 0.281 42.243 42.059 -0.161 0.000 1.226 40 L HN 0.347 nan 8.230 nan 0.000 0.429 41 Y N 5.310 125.553 120.300 -0.096 0.000 2.636 41 Y HA 0.231 4.781 4.550 0.000 0.000 0.341 41 Y C 0.313 176.123 175.900 -0.149 0.000 1.169 41 Y CA -0.302 57.729 58.100 -0.114 0.000 1.498 41 Y CB -0.096 38.319 38.460 -0.075 0.000 1.362 41 Y HN 0.415 nan 8.280 nan 0.000 0.494 42 I N 3.256 123.744 120.570 -0.137 0.000 2.294 42 I HA 0.104 4.274 4.170 0.000 0.000 0.295 42 I C 0.759 176.800 176.117 -0.126 0.000 1.098 42 I CA -0.001 61.173 61.300 -0.209 0.000 1.277 42 I CB 0.331 38.024 38.000 -0.512 0.000 1.434 42 I HN 0.536 nan 8.210 nan 0.000 0.498 43 N N 3.114 121.775 118.700 -0.065 0.000 2.006 43 N HA -0.110 4.630 4.740 0.000 0.000 0.196 43 N C 0.660 176.140 175.510 -0.051 0.000 1.070 43 N CA 1.482 54.504 53.050 -0.048 0.000 0.859 43 N CB -0.396 38.058 38.487 -0.054 0.000 1.060 43 N HN 0.641 nan 8.380 nan 0.000 0.424 44 T N -1.172 113.358 114.554 -0.040 0.000 2.832 44 T HA 0.427 4.777 4.350 0.000 0.000 0.296 44 T C 0.140 174.837 174.700 -0.006 0.000 0.968 44 T CA -0.672 61.419 62.100 -0.015 0.000 1.107 44 T CB 0.986 69.858 68.868 0.008 0.000 0.916 44 T HN 0.324 nan 8.240 nan 0.000 0.517 45 T N -0.041 114.512 114.554 -0.001 0.000 3.444 45 T HA 0.513 4.864 4.350 0.000 0.000 0.265 45 T C -0.649 174.070 174.700 0.033 0.000 1.537 45 T CA -1.036 61.072 62.100 0.014 0.000 1.530 45 T CB -0.441 68.422 68.868 -0.009 0.000 0.958 45 T HN 0.562 nan 8.240 nan 0.000 0.684 46 K N 0.892 121.324 120.400 0.054 0.000 2.545 46 K HA 0.666 4.987 4.320 0.000 0.000 0.252 46 K C -0.468 176.182 176.600 0.084 0.000 0.948 46 K CA -0.539 55.785 56.287 0.061 0.000 0.827 46 K CB 1.767 34.305 32.500 0.064 0.000 1.128 46 K HN 0.264 nan 8.250 nan 0.000 0.429 47 S N 2.534 118.270 115.700 0.061 0.000 3.312 47 S HA -0.112 4.358 4.470 0.000 0.000 0.667 47 S C 0.511 175.149 174.600 0.062 0.000 0.777 47 S CA -0.105 58.127 58.200 0.053 0.000 1.365 47 S CB -0.375 62.857 63.200 0.054 0.000 1.146 47 S HN 0.519 nan 8.310 nan 0.000 0.726 48 L N 2.317 123.564 121.223 0.039 0.000 2.307 48 L HA 0.092 4.432 4.340 0.000 0.000 0.211 48 L C 2.462 179.362 176.870 0.050 0.000 1.099 48 L CA 1.787 56.654 54.840 0.045 0.000 0.816 48 L CB -1.750 40.311 42.059 0.002 0.000 0.952 48 L HN 0.794 nan 8.230 nan 0.000 0.455 49 S N 0.064 115.772 115.700 0.013 0.000 2.387 49 S HA -0.145 4.325 4.470 0.000 0.000 0.226 49 S C 1.526 176.091 174.600 -0.059 0.000 1.026 49 S CA 1.153 59.347 58.200 -0.011 0.000 0.972 49 S CB 0.014 63.200 63.200 -0.024 0.000 0.814 49 S HN 0.362 nan 8.310 nan 0.000 0.477 50 D N 1.387 121.737 120.400 -0.083 0.000 2.144 50 D HA -0.013 4.627 4.640 0.000 0.000 0.200 50 D C 1.888 178.000 176.300 -0.313 0.000 0.978 50 D CA 0.749 54.607 54.000 -0.237 0.000 0.833 50 D CB -0.393 40.294 40.800 -0.188 0.000 0.961 50 D HN 0.380 nan 8.370 nan 0.000 0.470 51 L N 0.361 121.570 121.223 -0.024 0.000 2.131 51 L HA -0.100 4.240 4.340 0.000 0.000 0.210 51 L C 2.580 179.446 176.870 -0.008 0.000 1.092 51 L CA 0.753 55.660 54.840 0.111 0.000 0.759 51 L CB -0.197 42.006 42.059 0.240 0.000 0.903 51 L HN -0.035 nan 8.230 nan 0.000 0.435 52 R N 0.158 120.649 120.500 -0.016 0.000 2.103 52 R HA -0.181 4.159 4.340 0.000 0.000 0.242 52 R C 2.152 178.338 176.300 -0.190 0.000 1.142 52 R CA 1.722 57.726 56.100 -0.161 0.000 0.960 52 R CB -0.476 29.796 30.300 -0.047 0.000 0.858 52 R HN 0.423 nan 8.270 nan 0.000 0.439 53 G N -0.901 107.794 108.800 -0.175 0.000 2.421 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 53 G C 0.931 175.789 174.900 -0.070 0.000 1.143 53 G CA 0.250 45.270 45.100 -0.133 0.000 0.784 53 G HN 0.284 nan 8.290 nan 0.000 0.541 54 Y N 1.095 121.307 120.300 -0.148 0.000 2.224 54 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 54 Y C 3.077 178.836 175.900 -0.235 0.000 1.146 54 Y CA 0.907 58.846 58.100 -0.268 0.000 1.182 54 Y CB -0.735 37.366 38.460 -0.599 0.000 0.983 54 Y HN 0.162 nan 8.280 nan 0.000 0.524 55 V N -2.786 117.095 119.914 -0.054 0.000 2.535 55 V HA -0.207 3.913 4.120 0.000 0.000 0.246 55 V C 1.998 178.091 176.094 -0.002 0.000 1.045 55 V CA 1.332 63.596 62.300 -0.060 0.000 1.058 55 V CB -1.422 30.290 31.823 -0.185 0.000 0.689 55 V HN 0.320 nan 8.190 nan 0.000 0.461 56 Y N 1.451 121.671 120.300 -0.133 0.000 2.114 56 Y HA -0.241 4.310 4.550 0.000 0.000 0.284 56 Y C 2.817 178.711 175.900 -0.010 0.000 1.143 56 Y CA 2.542 60.593 58.100 -0.080 0.000 1.135 56 Y CB -0.139 38.263 38.460 -0.096 0.000 0.980 56 Y HN 0.251 nan 8.280 nan 0.000 0.499 57 Q N -0.410 119.429 119.800 0.066 0.000 2.224 57 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 57 Q C 2.371 178.371 176.000 0.001 0.000 0.970 57 Q CA 1.369 57.180 55.803 0.014 0.000 0.865 57 Q CB -0.485 28.306 28.738 0.088 0.000 0.922 57 Q HN 0.632 nan 8.270 nan 0.000 0.445 58 G N -0.030 108.789 108.800 0.031 0.000 2.404 58 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 58 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 58 G C 1.242 176.170 174.900 0.045 0.000 1.174 58 G CA 0.437 45.570 45.100 0.056 0.000 0.780 58 G HN 0.269 nan 8.290 nan 0.000 0.537 59 L N 0.108 121.348 121.223 0.029 0.000 2.131 59 L HA 0.029 4.369 4.340 0.000 0.000 0.210 59 L C 1.394 178.247 176.870 -0.027 0.000 1.092 59 L CA 0.656 55.518 54.840 0.037 0.000 0.759 59 L CB -0.145 41.949 42.059 0.058 0.000 0.903 59 L HN 0.067 nan 8.230 nan 0.000 0.435 60 K N 1.310 121.644 120.400 -0.111 0.000 2.146 60 K HA 0.102 4.422 4.320 0.000 0.000 0.220 60 K C -0.160 176.422 176.600 -0.030 0.000 1.227 60 K CA 0.001 56.221 56.287 -0.113 0.000 1.185 60 K CB -0.289 32.091 32.500 -0.200 0.000 1.333 60 K HN 0.113 nan 8.250 nan 0.000 0.242 61 S N 0.057 115.761 115.700 0.005 0.000 3.232 61 S HA -0.085 4.385 4.470 0.000 0.000 0.706 61 S C 0.162 174.776 174.600 0.024 0.000 0.765 61 S CA 0.478 58.692 58.200 0.024 0.000 1.402 61 S CB -0.643 62.573 63.200 0.025 0.000 1.062 61 S HN 1.043 nan 8.310 nan 0.000 0.744 62 G N 2.467 111.285 108.800 0.030 0.000 2.350 62 G HA2 0.330 4.290 3.960 0.000 0.000 0.282 62 G HA3 0.330 4.290 3.960 0.000 0.000 0.282 62 G C -1.532 173.395 174.900 0.045 0.000 1.314 62 G CA -0.305 44.815 45.100 0.033 0.000 0.915 62 G HN 1.156 nan 8.290 nan 0.000 0.499 63 N N 0.329 119.059 118.700 0.051 0.000 2.817 63 N HA 0.376 5.116 4.740 0.000 0.000 0.234 63 N C -0.229 175.344 175.510 0.105 0.000 1.066 63 N CA -0.321 52.770 53.050 0.069 0.000 0.926 63 N CB 1.649 40.163 38.487 0.045 0.000 1.176 63 N HN 0.818 nan 8.380 nan 0.000 0.506 64 V N 1.742 121.748 119.914 0.153 0.000 2.572 64 V HA 0.115 4.235 4.120 0.000 0.000 0.291 64 V C 0.544 176.768 176.094 0.216 0.000 1.039 64 V CA -0.263 62.154 62.300 0.196 0.000 1.055 64 V CB 0.769 32.728 31.823 0.226 0.000 0.969 64 V HN 0.776 nan 8.190 nan 0.000 0.482 65 S N 5.238 121.045 115.700 0.180 0.000 2.533 65 S HA 0.077 4.547 4.470 0.000 0.000 0.282 65 S C 0.903 175.517 174.600 0.024 0.000 1.304 65 S CA -0.044 58.200 58.200 0.073 0.000 1.063 65 S CB 0.623 63.766 63.200 -0.094 0.000 0.881 65 S HN 0.840 nan 8.310 nan 0.000 0.493 66 I N 6.324 126.872 120.570 -0.037 0.000 2.394 66 I HA -0.056 4.114 4.170 0.000 0.000 0.251 66 I C 1.694 177.698 176.117 -0.188 0.000 1.136 66 I CA 1.344 62.488 61.300 -0.260 0.000 1.425 66 I CB -0.301 37.573 38.000 -0.210 0.000 1.079 66 I HN 0.853 nan 8.210 nan 0.000 0.425 67 I N -0.255 120.243 120.570 -0.120 0.000 2.286 67 I HA -0.351 3.819 4.170 0.000 0.000 0.248 67 I C 2.377 178.460 176.117 -0.058 0.000 1.115 67 I CA 1.606 62.842 61.300 -0.108 0.000 1.392 67 I CB -0.658 37.252 38.000 -0.148 0.000 1.065 67 I HN 0.333 nan 8.210 nan 0.000 0.418 68 H N -0.009 119.019 119.070 -0.070 0.000 2.267 68 H HA -0.188 4.368 4.556 0.000 0.000 0.297 68 H C 2.383 177.710 175.328 -0.002 0.000 1.080 68 H CA 2.096 58.125 56.048 -0.030 0.000 1.278 68 H CB -0.051 29.693 29.762 -0.031 0.000 1.365 68 H HN 0.265 nan 8.280 nan 0.000 0.489 69 V N -0.696 119.252 119.914 0.057 0.000 2.490 69 V HA -0.237 3.883 4.120 0.000 0.000 0.250 69 V C 1.601 177.728 176.094 0.055 0.000 1.061 69 V CA 2.055 64.354 62.300 -0.001 0.000 1.064 69 V CB -0.550 31.104 31.823 -0.282 0.000 0.670 69 V HN 0.443 nan 8.190 nan 0.000 0.461 70 N N 0.851 119.548 118.700 -0.006 0.000 2.084 70 N HA -0.154 4.586 4.740 0.000 0.000 0.190 70 N C 2.098 177.630 175.510 0.037 0.000 1.030 70 N CA 1.840 54.901 53.050 0.017 0.000 0.849 70 N CB -0.235 38.245 38.487 -0.012 0.000 1.012 70 N HN 0.520 nan 8.380 nan 0.000 0.423 71 S N 0.368 116.103 115.700 0.059 0.000 2.382 71 S HA -0.158 4.312 4.470 0.000 0.000 0.228 71 S C 1.705 176.375 174.600 0.116 0.000 1.027 71 S CA 0.833 59.080 58.200 0.079 0.000 0.991 71 S CB -0.358 62.907 63.200 0.109 0.000 0.823 71 S HN 0.437 nan 8.310 nan 0.000 0.469 72 Y N 1.957 122.277 120.300 0.034 0.000 2.089 72 Y HA -0.109 4.441 4.550 0.000 0.000 0.282 72 Y C 1.965 177.862 175.900 -0.005 0.000 1.139 72 Y CA 1.451 59.556 58.100 0.009 0.000 1.123 72 Y CB -0.431 38.022 38.460 -0.011 0.000 0.980 72 Y HN 0.109 nan 8.280 nan 0.000 0.493 73 L N -0.704 120.454 121.223 -0.110 0.000 2.042 73 L HA -0.282 4.058 4.340 0.000 0.000 0.210 73 L C 2.389 179.190 176.870 -0.114 0.000 1.076 73 L CA 1.957 56.694 54.840 -0.172 0.000 0.749 73 L CB -0.794 41.277 42.059 0.020 0.000 0.893 73 L HN 0.406 nan 8.230 nan 0.000 0.432 74 Y N 0.314 120.473 120.300 -0.235 0.000 2.224 74 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 74 Y C 2.257 177.959 175.900 -0.330 0.000 1.146 74 Y CA 1.558 59.374 58.100 -0.473 0.000 1.182 74 Y CB -0.276 37.831 38.460 -0.589 0.000 0.983 74 Y HN 0.090 nan 8.280 nan 0.000 0.524 75 G N -0.551 108.075 108.800 -0.290 0.000 2.394 75 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 75 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 75 G C 1.717 176.416 174.900 -0.334 0.000 1.165 75 G CA 0.654 45.573 45.100 -0.302 0.000 0.784 75 G HN 0.534 nan 8.290 nan 0.000 0.535 76 A N 0.265 122.803 122.820 -0.469 0.000 1.970 76 A HA 0.307 4.627 4.320 0.000 0.000 0.216 76 A C 2.037 179.491 177.584 -0.216 0.000 1.170 76 A CA 0.616 52.400 52.037 -0.422 0.000 0.645 76 A CB -0.175 18.367 19.000 -0.763 0.000 0.816 76 A HN 0.317 nan 8.150 nan 0.000 0.447 77 L N -1.050 120.078 121.223 -0.158 0.000 2.685 77 L HA 0.200 4.540 4.340 0.000 0.000 0.233 77 L C 1.383 178.257 176.870 0.006 0.000 1.173 77 L CA 0.044 54.857 54.840 -0.045 0.000 0.961 77 L CB -0.022 42.017 42.059 -0.032 0.000 1.217 77 L HN 0.189 nan 8.230 nan 0.000 0.478 78 K N 1.431 121.777 120.400 -0.089 0.000 2.630 78 K HA -0.038 4.282 4.320 0.000 0.000 0.204 78 K C 0.187 176.709 176.600 -0.130 0.000 1.024 78 K CA -0.122 56.071 56.287 -0.155 0.000 1.157 78 K CB -0.102 32.179 32.500 -0.365 0.000 0.899 78 K HN 0.347 nan 8.250 nan 0.000 0.501 79 D N 0.824 121.152 120.400 -0.120 0.000 2.363 79 D HA -0.114 4.526 4.640 0.000 0.000 0.263 79 D C 0.204 176.408 176.300 -0.161 0.000 1.258 79 D CA 0.108 54.050 54.000 -0.097 0.000 0.907 79 D CB 0.833 41.617 40.800 -0.027 0.000 1.107 79 D HN 0.151 nan 8.370 nan 0.000 0.495 80 I N 2.573 123.084 120.570 -0.099 0.000 3.525 80 I HA 0.024 4.194 4.170 0.000 0.000 0.311 80 I C 0.671 176.755 176.117 -0.055 0.000 1.329 80 I CA -0.422 60.823 61.300 -0.092 0.000 1.382 80 I CB -0.477 37.492 38.000 -0.051 0.000 1.328 80 I HN 0.188 nan 8.210 nan 0.000 0.493 81 R N 1.288 121.753 120.500 -0.058 0.000 2.531 81 R HA 0.668 5.008 4.340 0.000 0.000 0.260 81 R C 0.133 176.391 176.300 -0.070 0.000 1.144 81 R CA 0.040 56.150 56.100 0.016 0.000 1.171 81 R CB 0.546 30.973 30.300 0.211 0.000 1.199 81 R HN 0.411 nan 8.270 nan 0.000 0.594 82 G N 1.613 110.277 108.800 -0.227 0.000 2.860 82 G HA2 -0.182 3.778 3.960 0.000 0.000 0.547 82 G HA3 -0.182 3.778 3.960 0.000 0.000 0.547 82 G C -0.935 173.608 174.900 -0.596 0.000 1.103 82 G CA -0.660 43.837 45.100 -1.006 0.000 1.126 82 G HN 0.522 nan 8.290 nan 0.000 0.490 83 K N 3.416 123.692 120.400 -0.207 0.000 2.310 83 K HA 0.511 4.831 4.320 0.000 0.000 0.290 83 K C 0.616 177.408 176.600 0.320 0.000 1.077 83 K CA -0.992 55.339 56.287 0.074 0.000 0.922 83 K CB 1.766 34.307 32.500 0.070 0.000 1.057 83 K HN 0.289 nan 8.250 nan 0.000 0.479 84 L N 5.114 126.532 121.223 0.325 0.000 2.534 84 L HA -0.052 4.288 4.340 0.000 0.000 0.271 84 L C 0.240 177.193 176.870 0.137 0.000 1.178 84 L CA 0.719 55.745 54.840 0.310 0.000 0.907 84 L CB 0.247 42.467 42.059 0.268 0.000 1.164 84 L HN 0.786 nan 8.230 nan 0.000 0.482 85 D N 3.830 124.255 120.400 0.043 0.000 2.084 85 D HA -0.190 4.450 4.640 0.000 0.000 0.194 85 D C 1.235 177.524 176.300 -0.017 0.000 0.990 85 D CA 1.790 55.783 54.000 -0.012 0.000 0.826 85 D CB 0.260 41.001 40.800 -0.100 0.000 0.971 85 D HN 0.701 nan 8.370 nan 0.000 0.453 86 K N -1.963 118.414 120.400 -0.038 0.000 2.722 86 K HA 0.294 4.614 4.320 0.000 0.000 0.239 86 K C -0.586 176.018 176.600 0.006 0.000 1.658 86 K CA -0.299 55.975 56.287 -0.022 0.000 0.908 86 K CB 0.732 33.204 32.500 -0.047 0.000 2.016 86 K HN -0.160 nan 8.250 nan 0.000 0.370 87 D N -1.154 119.245 120.400 -0.002 0.000 2.837 87 D HA 0.302 4.942 4.640 0.000 0.000 0.220 87 D C -2.128 174.237 176.300 0.108 0.000 1.236 87 D CA -0.226 53.809 54.000 0.057 0.000 0.838 87 D CB 2.041 42.865 40.800 0.040 0.000 1.647 87 D HN 0.222 nan 8.370 nan 0.000 0.486 88 W N 2.146 123.416 121.300 -0.050 0.000 2.687 88 W HA 0.570 5.230 4.660 0.000 0.000 0.328 88 W C -1.282 175.200 176.519 -0.062 0.000 1.012 88 W CA -0.783 56.518 57.345 -0.073 0.000 1.262 88 W CB 1.227 30.636 29.460 -0.084 0.000 1.331 88 W HN 0.150 nan 8.180 nan 0.000 0.433 89 S N 3.698 119.581 115.700 0.306 0.000 2.546 89 S HA 0.731 5.201 4.470 0.000 0.000 0.272 89 S C -1.479 173.155 174.600 0.056 0.000 1.140 89 S CA -0.266 57.983 58.200 0.082 0.000 0.920 89 S CB 1.698 64.930 63.200 0.052 0.000 1.083 89 S HN 0.329 nan 8.310 nan 0.000 0.476 90 S N 2.675 118.364 115.700 -0.019 0.000 2.546 90 S HA 0.623 5.093 4.470 0.000 0.000 0.272 90 S C -0.579 174.043 174.600 0.036 0.000 1.140 90 S CA -0.468 57.718 58.200 -0.024 0.000 0.920 90 S CB 0.128 63.320 63.200 -0.013 0.000 1.083 90 S HN 0.920 nan 8.310 nan 0.000 0.476 91 F N 2.938 122.869 119.950 -0.032 0.000 3.105 91 F HA -0.265 4.262 4.527 0.000 0.000 0.280 91 F C 1.657 177.375 175.800 -0.138 0.000 0.894 91 F CA 1.502 59.441 58.000 -0.102 0.000 0.992 91 F CB -1.360 37.470 39.000 -0.284 0.000 1.047 91 F HN 1.183 nan 8.300 nan 0.000 0.607 92 G N -0.906 107.911 108.800 0.029 0.000 2.258 92 G HA2 -0.329 3.631 3.960 0.000 0.000 0.233 92 G HA3 -0.329 3.631 3.960 0.000 0.000 0.233 92 G C 0.131 175.021 174.900 -0.017 0.000 1.006 92 G CA -0.144 44.966 45.100 0.016 0.000 0.620 92 G HN 0.320 nan 8.290 nan 0.000 0.511 93 I N 2.665 123.199 120.570 -0.060 0.000 2.452 93 I HA 0.283 4.453 4.170 0.000 0.000 0.287 93 I C 0.213 176.306 176.117 -0.040 0.000 1.079 93 I CA -0.629 60.636 61.300 -0.058 0.000 1.387 93 I CB 0.736 38.676 38.000 -0.099 0.000 1.404 93 I HN 0.063 nan 8.210 nan 0.000 0.522 94 N N 6.845 125.524 118.700 -0.035 0.000 2.514 94 N HA 0.354 5.094 4.740 0.000 0.000 0.277 94 N C 0.743 176.208 175.510 -0.075 0.000 1.126 94 N CA -0.124 52.903 53.050 -0.038 0.000 0.978 94 N CB 1.529 40.009 38.487 -0.011 0.000 1.106 94 N HN 0.537 nan 8.380 nan 0.000 0.461 95 I N -1.561 118.938 120.570 -0.118 0.000 4.338 95 I HA 0.429 4.599 4.170 0.000 0.000 0.315 95 I C 0.945 177.040 176.117 -0.037 0.000 1.262 95 I CA -0.219 60.978 61.300 -0.172 0.000 1.298 95 I CB 0.511 38.212 38.000 -0.499 0.000 1.257 95 I HN 0.332 nan 8.210 nan 0.000 0.444 96 G N 1.363 110.198 108.800 0.057 0.000 2.718 96 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 96 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 96 G C -1.468 173.506 174.900 0.122 0.000 1.421 96 G CA -0.456 44.728 45.100 0.141 0.000 0.902 96 G HN -0.045 nan 8.290 nan 0.000 0.501 97 K N 0.081 120.542 120.400 0.101 0.000 2.372 97 K HA 0.751 5.071 4.320 0.000 0.000 0.251 97 K C 1.226 177.869 176.600 0.072 0.000 1.055 97 K CA -0.177 56.155 56.287 0.074 0.000 0.879 97 K CB 2.132 34.663 32.500 0.052 0.000 1.384 97 K HN 0.740 nan 8.250 nan 0.000 0.465 98 A N 0.613 123.464 122.820 0.052 0.000 2.623 98 A HA -0.285 4.035 4.320 0.000 0.000 0.260 98 A C 1.303 178.920 177.584 0.055 0.000 1.768 98 A CA 2.473 54.536 52.037 0.043 0.000 1.052 98 A CB -1.784 17.236 19.000 0.034 0.000 0.464 98 A HN 0.863 nan 8.150 nan 0.000 0.414 99 G N -0.625 108.206 108.800 0.053 0.000 3.814 99 G HA2 0.442 4.402 3.960 0.000 0.000 0.293 99 G HA3 0.442 4.402 3.960 0.000 0.000 0.293 99 G C -0.662 174.280 174.900 0.070 0.000 1.243 99 G CA 0.402 45.538 45.100 0.059 0.000 1.053 99 G HN 0.517 nan 8.290 nan 0.000 0.562 100 D N 0.165 120.617 120.400 0.087 0.000 2.443 100 D HA 0.174 4.814 4.640 0.000 0.000 0.239 100 D C 0.550 176.912 176.300 0.104 0.000 1.136 100 D CA 0.674 54.729 54.000 0.092 0.000 0.879 100 D CB 1.534 42.398 40.800 0.106 0.000 1.195 100 D HN -0.007 nan 8.370 nan 0.000 0.443 101 T N 2.145 116.745 114.554 0.076 0.000 3.383 101 T HA 0.365 4.715 4.350 0.000 0.000 0.324 101 T C 0.194 174.930 174.700 0.060 0.000 1.822 101 T CA -0.723 61.412 62.100 0.058 0.000 1.424 101 T CB -1.094 67.793 68.868 0.031 0.000 1.093 101 T HN 0.311 nan 8.240 nan 0.000 0.748 102 I N 0.424 121.062 120.570 0.114 0.000 2.474 102 I HA 0.761 4.931 4.170 0.000 0.000 0.287 102 I C 0.982 177.176 176.117 0.129 0.000 1.048 102 I CA -1.005 60.369 61.300 0.124 0.000 1.383 102 I CB 0.768 38.873 38.000 0.174 0.000 1.412 102 I HN 0.311 nan 8.210 nan 0.000 0.531 103 G N 3.975 112.779 108.800 0.007 0.000 2.509 103 G HA2 0.350 4.310 3.960 0.000 0.000 0.269 103 G HA3 0.350 4.310 3.960 0.000 0.000 0.269 103 G C 0.409 175.078 174.900 -0.384 0.000 1.416 103 G CA -0.735 44.245 45.100 -0.201 0.000 1.052 103 G HN 0.868 nan 8.290 nan 0.000 0.542 104 I N -1.863 118.202 120.570 -0.843 0.000 3.228 104 I HA 0.287 4.457 4.170 0.000 0.000 0.279 104 I C 0.800 176.474 176.117 -0.739 0.000 1.221 104 I CA 0.140 60.764 61.300 -1.127 0.000 1.458 104 I CB 0.158 37.193 38.000 -1.609 0.000 1.105 104 I HN 0.308 nan 8.210 nan 0.000 0.445 105 F N 0.564 120.400 119.950 -0.191 0.000 2.668 105 F HA 0.211 4.738 4.527 0.000 0.000 0.297 105 F C 0.682 176.457 175.800 -0.041 0.000 1.124 105 F CA -0.412 57.556 58.000 -0.054 0.000 1.353 105 F CB 0.023 39.067 39.000 0.072 0.000 0.992 105 F HN -0.044 nan 8.300 nan 0.000 0.524 106 D N 2.622 123.041 120.400 0.032 0.000 2.826 106 D HA 0.099 4.739 4.640 0.000 0.000 0.247 106 D C 0.308 176.590 176.300 -0.031 0.000 1.238 106 D CA 0.667 54.669 54.000 0.003 0.000 0.894 106 D CB -0.097 40.689 40.800 -0.023 0.000 1.100 106 D HN 0.309 nan 8.370 nan 0.000 0.453 107 L N -2.209 119.013 121.223 -0.001 0.000 2.250 107 L HA 0.515 4.855 4.340 0.000 0.000 0.252 107 L C 0.411 177.264 176.870 -0.029 0.000 1.054 107 L CA -1.507 53.311 54.840 -0.037 0.000 0.856 107 L CB 0.545 42.546 42.059 -0.097 0.000 1.443 107 L HN -0.355 nan 8.230 nan 0.000 0.427 108 V N 0.371 120.235 119.914 -0.082 0.000 2.720 108 V HA 0.035 4.155 4.120 0.000 0.000 0.307 108 V C 0.615 176.630 176.094 -0.133 0.000 1.071 108 V CA 0.326 62.563 62.300 -0.106 0.000 1.199 108 V CB 0.614 32.350 31.823 -0.144 0.000 0.900 108 V HN 0.761 nan 8.190 nan 0.000 0.494 109 S N 4.731 120.344 115.700 -0.145 0.000 2.501 109 S HA 0.855 5.325 4.470 0.000 0.000 0.301 109 S C -0.858 173.597 174.600 -0.242 0.000 1.096 109 S CA -0.708 57.347 58.200 -0.241 0.000 1.063 109 S CB 0.673 63.702 63.200 -0.284 0.000 1.042 109 S HN 0.599 nan 8.310 nan 0.000 0.494 110 L N 3.605 124.648 121.223 -0.299 0.000 2.493 110 L HA 0.479 4.819 4.340 0.000 0.000 0.265 110 L C -0.564 176.268 176.870 -0.064 0.000 0.954 110 L CA -0.938 53.788 54.840 -0.190 0.000 0.844 110 L CB 2.223 44.138 42.059 -0.240 0.000 1.302 110 L HN 0.543 nan 8.230 nan 0.000 0.405 111 K N 1.668 122.058 120.400 -0.017 0.000 2.219 111 K HA 0.727 5.047 4.320 0.000 0.000 0.258 111 K C -0.253 176.398 176.600 0.084 0.000 1.008 111 K CA -0.230 56.056 56.287 -0.001 0.000 0.928 111 K CB 1.242 33.726 32.500 -0.026 0.000 0.983 111 K HN 0.672 nan 8.250 nan 0.000 0.484 112 A N 1.889 124.728 122.820 0.032 0.000 2.594 112 A HA 0.580 4.900 4.320 0.000 0.000 0.295 112 A C -0.708 176.848 177.584 -0.047 0.000 1.071 112 A CA -0.817 51.215 52.037 -0.009 0.000 0.685 112 A CB 0.624 19.616 19.000 -0.014 0.000 1.285 112 A HN 0.736 nan 8.150 nan 0.000 0.405 113 L N -0.068 121.112 121.223 -0.072 0.000 5.860 113 L HA -0.260 4.080 4.340 0.000 0.000 0.263 113 L C -0.133 176.706 176.870 -0.052 0.000 1.188 113 L CA 1.360 56.159 54.840 -0.068 0.000 1.395 113 L CB -0.023 41.989 42.059 -0.078 0.000 2.166 113 L HN 0.930 nan 8.230 nan 0.000 0.889 114 D N -0.663 119.706 120.400 -0.053 0.000 3.244 114 D HA 0.244 4.884 4.640 0.000 0.000 0.292 114 D C -0.171 176.100 176.300 -0.048 0.000 1.652 114 D CA 0.678 54.652 54.000 -0.044 0.000 0.803 114 D CB 0.629 41.409 40.800 -0.033 0.000 1.390 114 D HN 0.656 nan 8.370 nan 0.000 0.528 115 G N 0.687 109.448 108.800 -0.064 0.000 2.437 115 G HA2 0.571 4.531 3.960 0.000 0.000 0.315 115 G HA3 0.571 4.531 3.960 0.000 0.000 0.315 115 G C -0.018 174.819 174.900 -0.106 0.000 1.210 115 G CA -0.351 44.705 45.100 -0.073 0.000 0.943 115 G HN -0.031 nan 8.290 nan 0.000 0.471 116 V N 2.504 122.356 119.914 -0.104 0.000 2.960 116 V HA 0.516 4.636 4.120 0.000 0.000 0.315 116 V C 0.944 176.949 176.094 -0.149 0.000 1.087 116 V CA -0.955 61.251 62.300 -0.157 0.000 0.982 116 V CB 1.596 33.357 31.823 -0.104 0.000 1.039 116 V HN 0.636 nan 8.190 nan 0.000 0.437 117 L N 1.325 122.419 121.223 -0.215 0.000 2.035 117 L HA 0.172 4.512 4.340 0.000 0.000 0.207 117 L C -0.530 176.286 176.870 -0.090 0.000 1.173 117 L CA 0.657 55.412 54.840 -0.141 0.000 0.852 117 L CB -1.513 40.471 42.059 -0.126 0.000 0.946 117 L HN 0.494 nan 8.230 nan 0.000 0.483 118 P HA 0.001 nan 4.420 nan 0.000 0.220 118 P C -0.966 176.380 177.300 0.077 0.000 1.152 118 P CA 0.811 63.909 63.100 -0.003 0.000 0.812 118 P CB 0.149 31.889 31.700 0.068 0.000 0.792 119 D N -1.580 118.877 120.400 0.095 0.000 3.453 119 D HA 0.025 4.665 4.640 0.000 0.000 0.216 119 D C 0.658 177.090 176.300 0.220 0.000 1.223 119 D CA 0.973 55.054 54.000 0.135 0.000 0.689 119 D CB -1.224 39.622 40.800 0.077 0.000 0.449 119 D HN 0.399 nan 8.370 nan 0.000 0.193 120 G N -0.027 108.928 108.800 0.259 0.000 2.520 120 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 120 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 120 G C -0.220 174.757 174.900 0.127 0.000 1.161 120 G CA -0.135 45.071 45.100 0.176 0.000 0.946 120 G HN 0.962 nan 8.290 nan 0.000 0.565 121 V N 1.891 121.818 119.914 0.022 0.000 2.408 121 V HA 0.557 4.677 4.120 0.000 0.000 0.267 121 V C 1.293 177.303 176.094 -0.140 0.000 1.047 121 V CA 0.808 63.051 62.300 -0.095 0.000 0.937 121 V CB 0.583 32.372 31.823 -0.056 0.000 0.999 121 V HN 1.052 nan 8.190 nan 0.000 0.472 122 S N 3.224 118.694 115.700 -0.384 0.000 2.071 122 S HA 0.054 4.524 4.470 0.000 0.000 0.187 122 S C 0.350 174.868 174.600 -0.136 0.000 1.376 122 S CA 0.018 58.038 58.200 -0.300 0.000 1.398 122 S CB 0.208 63.040 63.200 -0.614 0.000 0.641 122 S HN 0.826 nan 8.310 nan 0.000 0.392 123 D N 0.894 121.231 120.400 -0.105 0.000 2.313 123 D HA 0.455 5.095 4.640 0.000 0.000 0.239 123 D C 0.128 176.383 176.300 -0.074 0.000 1.142 123 D CA 0.028 53.997 54.000 -0.052 0.000 0.847 123 D CB 1.477 42.276 40.800 -0.002 0.000 1.082 123 D HN 0.524 nan 8.370 nan 0.000 0.480 124 A N 2.690 125.472 122.820 -0.063 0.000 2.264 124 A HA -0.109 4.211 4.320 0.000 0.000 0.207 124 A C 2.119 179.669 177.584 -0.056 0.000 1.196 124 A CA 0.633 52.631 52.037 -0.065 0.000 0.778 124 A CB -0.191 18.781 19.000 -0.048 0.000 0.779 124 A HN 0.491 nan 8.150 nan 0.000 0.483 125 S N 0.073 115.745 115.700 -0.047 0.000 2.368 125 S HA -0.174 4.296 4.470 0.000 0.000 0.226 125 S C 1.259 175.810 174.600 -0.082 0.000 1.044 125 S CA 0.902 59.078 58.200 -0.041 0.000 1.062 125 S CB -0.316 62.882 63.200 -0.005 0.000 0.931 125 S HN 0.582 nan 8.310 nan 0.000 0.440 126 R N 2.252 122.669 120.500 -0.138 0.000 2.347 126 R HA 0.168 4.508 4.340 0.000 0.000 0.304 126 R C 0.644 176.875 176.300 -0.114 0.000 1.072 126 R CA 0.135 56.114 56.100 -0.201 0.000 0.980 126 R CB 0.456 30.555 30.300 -0.334 0.000 0.986 126 R HN 0.451 nan 8.270 nan 0.000 0.448 127 T N 0.683 115.191 114.554 -0.077 0.000 2.885 127 T HA 0.028 4.378 4.350 0.000 0.000 0.356 127 T C 1.561 176.252 174.700 -0.015 0.000 1.137 127 T CA -0.043 62.038 62.100 -0.030 0.000 1.014 127 T CB 0.564 69.429 68.868 -0.005 0.000 1.410 127 T HN 0.551 nan 8.240 nan 0.000 0.532 128 S N 0.608 116.316 115.700 0.013 0.000 2.455 128 S HA 0.157 4.627 4.470 0.000 0.000 0.199 128 S C 1.656 176.294 174.600 0.064 0.000 1.169 128 S CA 1.177 59.396 58.200 0.031 0.000 1.503 128 S CB -1.183 62.040 63.200 0.038 0.000 0.960 128 S HN 1.401 nan 8.310 nan 0.000 0.385 129 A N 0.997 123.887 122.820 0.118 0.000 2.681 129 A HA -0.295 4.025 4.320 0.000 0.000 0.311 129 A C 0.935 178.606 177.584 0.146 0.000 1.522 129 A CA 1.582 53.761 52.037 0.236 0.000 0.910 129 A CB -1.843 17.389 19.000 0.386 0.000 0.965 129 A HN 0.628 nan 8.150 nan 0.000 0.468 130 D N -0.448 119.993 120.400 0.067 0.000 2.162 130 D HA -0.015 4.625 4.640 0.000 0.000 0.252 130 D C 1.483 177.804 176.300 0.034 0.000 1.095 130 D CA 0.944 54.957 54.000 0.023 0.000 0.928 130 D CB -0.189 40.649 40.800 0.063 0.000 0.989 130 D HN 0.299 nan 8.370 nan 0.000 0.401 131 D N -0.800 119.647 120.400 0.078 0.000 2.280 131 D HA -0.175 4.465 4.640 0.000 0.000 0.206 131 D C 1.582 178.043 176.300 0.269 0.000 0.988 131 D CA 1.026 55.109 54.000 0.138 0.000 0.886 131 D CB 0.116 40.996 40.800 0.133 0.000 0.914 131 D HN 0.054 nan 8.370 nan 0.000 0.473 132 K N -0.341 120.197 120.400 0.230 0.000 2.097 132 K HA -0.091 4.229 4.320 0.000 0.000 0.206 132 K C 1.873 178.739 176.600 0.444 0.000 1.049 132 K CA 1.387 57.858 56.287 0.306 0.000 0.933 132 K CB -0.483 32.199 32.500 0.304 0.000 0.717 132 K HN 0.597 nan 8.250 nan 0.000 0.442 133 W N -1.950 119.477 121.300 0.213 0.000 3.184 133 W HA 0.193 4.853 4.660 0.000 0.000 0.182 133 W C 1.111 177.759 176.519 0.215 0.000 0.992 133 W CA -0.408 57.064 57.345 0.211 0.000 1.342 133 W CB -0.625 28.907 29.460 0.119 0.000 0.673 133 W HN -0.218 nan 8.180 nan 0.000 0.830 134 L N 2.828 123.625 121.223 -0.709 0.000 2.046 134 L HA -0.055 4.285 4.340 0.000 0.000 0.208 134 L C -0.525 176.305 176.870 -0.068 0.000 1.077 134 L CA 2.283 56.742 54.840 -0.635 0.000 0.747 134 L CB -1.978 39.604 42.059 -0.795 0.000 0.896 134 L HN -0.180 nan 8.230 nan 0.000 0.432 135 P HA -0.176 nan 4.420 nan 0.000 0.217 135 P C 2.065 179.262 177.300 -0.171 0.000 1.150 135 P CA 1.101 64.133 63.100 -0.114 0.000 0.832 135 P CB -0.003 31.438 31.700 -0.433 0.000 0.787 136 L N -2.197 119.017 121.223 -0.015 0.000 2.042 136 L HA -0.235 4.105 4.340 0.000 0.000 0.210 136 L C 2.472 179.506 176.870 0.272 0.000 1.076 136 L CA 1.686 56.668 54.840 0.237 0.000 0.749 136 L CB -0.654 41.711 42.059 0.510 0.000 0.893 136 L HN -0.072 nan 8.230 nan 0.000 0.432 137 Y N 0.125 120.512 120.300 0.146 0.000 2.133 137 Y HA -0.242 4.308 4.550 0.000 0.000 0.287 137 Y C 2.288 178.272 175.900 0.140 0.000 1.134 137 Y CA 1.783 59.968 58.100 0.141 0.000 1.133 137 Y CB -0.336 38.203 38.460 0.133 0.000 0.987 137 Y HN 0.076 nan 8.280 nan 0.000 0.502 138 L N -0.684 120.659 121.223 0.199 0.000 2.079 138 L HA -0.267 4.073 4.340 0.000 0.000 0.210 138 L C 2.358 179.420 176.870 0.321 0.000 1.081 138 L CA 1.364 56.347 54.840 0.238 0.000 0.752 138 L CB -0.797 41.370 42.059 0.180 0.000 0.896 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 L N -0.470 120.865 121.223 0.186 0.000 2.156 139 L HA -0.042 4.298 4.340 0.000 0.000 0.208 139 L C 2.632 179.646 176.870 0.240 0.000 1.095 139 L CA 1.026 55.971 54.840 0.176 0.000 0.770 139 L CB -0.929 41.159 42.059 0.049 0.000 0.914 139 L HN 0.282 nan 8.230 nan 0.000 0.439 140 G N -0.066 108.833 108.800 0.166 0.000 2.471 140 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 140 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 140 G C 1.589 176.500 174.900 0.019 0.000 1.125 140 G CA 0.220 45.393 45.100 0.122 0.000 0.775 140 G HN 0.238 nan 8.290 nan 0.000 0.548 141 L N -0.981 120.205 121.223 -0.061 0.000 2.313 141 L HA 0.062 4.402 4.340 0.000 0.000 0.214 141 L C 2.392 179.320 176.870 0.097 0.000 1.119 141 L CA 0.465 55.125 54.840 -0.300 0.000 0.809 141 L CB -0.304 41.369 42.059 -0.644 0.000 0.933 141 L HN 0.360 nan 8.230 nan 0.000 0.449 142 Y N 1.060 121.516 120.300 0.260 0.000 2.242 142 Y HA -0.313 4.237 4.550 0.000 0.000 0.291 142 Y C 2.827 178.867 175.900 0.233 0.000 1.137 142 Y CA 1.436 59.751 58.100 0.358 0.000 1.181 142 Y CB 0.091 38.805 38.460 0.423 0.000 0.989 142 Y HN 0.042 nan 8.280 nan 0.000 0.527 143 R N 0.190 120.718 120.500 0.046 0.000 2.066 143 R HA -0.122 4.218 4.340 0.000 0.000 0.232 143 R C 1.838 178.147 176.300 0.014 0.000 1.131 143 R CA 2.110 58.189 56.100 -0.035 0.000 0.955 143 R CB -0.967 29.378 30.300 0.075 0.000 0.851 143 R HN 0.289 nan 8.270 nan 0.000 0.432 144 V N 0.366 120.324 119.914 0.072 0.000 2.427 144 V HA -0.047 4.073 4.120 0.000 0.000 0.248 144 V C 2.292 178.550 176.094 0.273 0.000 1.051 144 V CA 1.891 64.284 62.300 0.155 0.000 1.048 144 V CB -0.891 30.988 31.823 0.095 0.000 0.666 144 V HN 0.665 nan 8.190 nan 0.000 0.456 145 G N -0.304 108.687 108.800 0.318 0.000 2.422 145 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 145 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 145 G C 1.685 176.648 174.900 0.106 0.000 1.140 145 G CA 0.706 45.978 45.100 0.287 0.000 0.775 145 G HN 0.406 nan 8.290 nan 0.000 0.545 146 R N -0.060 120.450 120.500 0.017 0.000 2.094 146 R HA -0.078 4.262 4.340 0.000 0.000 0.239 146 R C 1.655 177.975 176.300 0.034 0.000 1.137 146 R CA 1.638 57.723 56.100 -0.025 0.000 0.943 146 R CB -0.787 29.441 30.300 -0.120 0.000 0.850 146 R HN 0.366 nan 8.270 nan 0.000 0.433 147 T N -0.981 113.612 114.554 0.066 0.000 2.732 147 T HA 0.049 4.399 4.350 0.000 0.000 0.287 147 T C 0.526 175.301 174.700 0.125 0.000 0.993 147 T CA -0.142 62.008 62.100 0.084 0.000 0.966 147 T CB 1.172 70.089 68.868 0.082 0.000 1.047 147 T HN 0.246 nan 8.240 nan 0.000 0.527 148 Q N -0.543 119.336 119.800 0.132 0.000 1.907 148 Q HA 0.166 4.506 4.340 0.000 0.000 0.195 148 Q C -0.430 175.687 176.000 0.196 0.000 0.742 148 Q CA 0.014 55.924 55.803 0.177 0.000 0.877 148 Q CB 0.569 29.363 28.738 0.093 0.000 1.216 148 Q HN 0.690 nan 8.270 nan 0.000 0.417 149 M N -0.748 118.870 119.600 0.030 0.000 2.528 149 M HA 0.493 4.973 4.480 0.000 0.000 0.318 149 M C -1.911 173.994 176.300 -0.659 0.000 1.195 149 M CA -2.143 53.069 55.300 -0.147 0.000 1.000 149 M CB -0.562 31.980 32.600 -0.097 0.000 1.615 149 M HN -0.343 nan 8.290 nan 0.000 0.469 150 P HA -0.195 nan 4.420 nan 0.000 0.226 150 P C 1.055 177.920 177.300 -0.726 0.000 1.139 150 P CA 1.343 63.858 63.100 -0.974 0.000 0.777 150 P CB -0.207 31.289 31.700 -0.340 0.000 0.757 151 E N -0.867 119.023 120.200 -0.517 0.000 2.268 151 E HA -0.204 4.146 4.350 0.000 0.000 0.195 151 E C 1.580 178.105 176.600 -0.126 0.000 0.995 151 E CA 0.731 56.992 56.400 -0.232 0.000 0.836 151 E CB -0.238 29.388 29.700 -0.123 0.000 0.763 151 E HN 0.357 nan 8.360 nan 0.000 0.491 152 Y N -0.160 120.171 120.300 0.051 0.000 2.081 152 Y HA -0.123 4.427 4.550 0.000 0.000 0.280 152 Y C 1.796 177.745 175.900 0.082 0.000 1.163 152 Y CA 0.924 59.071 58.100 0.079 0.000 1.135 152 Y CB -1.056 37.459 38.460 0.092 0.000 0.970 152 Y HN -0.165 nan 8.280 nan 0.000 0.498 153 R N 0.778 121.544 120.500 0.442 0.000 2.386 153 R HA 0.084 4.424 4.340 0.000 0.000 0.216 153 R C 0.767 177.132 176.300 0.108 0.000 1.119 153 R CA 0.428 56.689 56.100 0.267 0.000 1.158 153 R CB -0.358 30.110 30.300 0.280 0.000 1.057 153 R HN 0.330 nan 8.270 nan 0.000 0.489 154 K N -1.886 118.563 120.400 0.082 0.000 2.558 154 K HA 0.217 4.537 4.320 0.000 0.000 0.215 154 K C 0.911 177.549 176.600 0.063 0.000 1.298 154 K CA 0.245 56.559 56.287 0.044 0.000 1.008 154 K CB 0.651 33.151 32.500 -0.001 0.000 1.073 154 K HN -0.092 nan 8.250 nan 0.000 0.606 155 K N -0.314 120.144 120.400 0.096 0.000 2.399 155 K HA 0.295 4.615 4.320 0.000 0.000 0.196 155 K C 1.244 177.928 176.600 0.140 0.000 1.103 155 K CA 0.077 56.429 56.287 0.108 0.000 0.986 155 K CB 0.575 33.138 32.500 0.105 0.000 0.952 155 K HN 0.022 nan 8.250 nan 0.000 0.541 156 L N 1.110 122.434 121.223 0.168 0.000 2.270 156 L HA 0.024 4.365 4.340 0.000 0.000 0.210 156 L C 2.283 179.276 176.870 0.204 0.000 1.104 156 L CA 0.562 55.528 54.840 0.210 0.000 0.804 156 L CB 0.004 42.214 42.059 0.253 0.000 0.937 156 L HN 0.333 nan 8.230 nan 0.000 0.450 157 M N -0.223 119.454 119.600 0.128 0.000 2.117 157 M HA -0.252 4.228 4.480 0.000 0.000 0.262 157 M C 1.052 177.421 176.300 0.114 0.000 1.065 157 M CA 2.060 57.411 55.300 0.086 0.000 1.114 157 M CB -0.049 32.581 32.600 0.050 0.000 1.361 157 M HN 0.122 nan 8.290 nan 0.000 0.408 158 D N -0.086 120.387 120.400 0.122 0.000 2.347 158 D HA 0.059 4.699 4.640 0.000 0.000 0.213 158 D C 1.803 178.209 176.300 0.176 0.000 0.985 158 D CA 0.942 55.018 54.000 0.128 0.000 0.879 158 D CB -0.238 40.626 40.800 0.107 0.000 0.919 158 D HN 0.559 nan 8.370 nan 0.000 0.526 159 G N 1.272 110.200 108.800 0.214 0.000 2.434 159 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 159 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 159 G C 1.573 176.665 174.900 0.319 0.000 1.202 159 G CA 0.924 46.191 45.100 0.279 0.000 0.788 159 G HN 0.344 nan 8.290 nan 0.000 0.539 160 L N 0.518 121.943 121.223 0.337 0.000 2.079 160 L HA 0.043 4.383 4.340 0.000 0.000 0.210 160 L C 2.430 179.405 176.870 0.174 0.000 1.081 160 L CA 2.456 57.472 54.840 0.294 0.000 0.752 160 L CB -1.805 40.447 42.059 0.321 0.000 0.896 160 L HN 0.198 nan 8.230 nan 0.000 0.433 161 T N -4.399 110.244 114.554 0.147 0.000 3.148 161 T HA 0.090 4.440 4.350 0.000 0.000 0.253 161 T C 1.229 175.999 174.700 0.116 0.000 1.134 161 T CA 0.811 62.972 62.100 0.102 0.000 1.051 161 T CB -0.657 68.258 68.868 0.079 0.000 0.959 161 T HN 0.385 nan 8.240 nan 0.000 0.525 162 N N 0.893 119.689 118.700 0.161 0.000 2.205 162 N HA 0.122 4.862 4.740 0.000 0.000 0.201 162 N C 0.902 176.522 175.510 0.184 0.000 1.128 162 N CA -0.088 53.070 53.050 0.179 0.000 0.867 162 N CB 0.372 38.997 38.487 0.230 0.000 0.996 162 N HN 0.484 nan 8.380 nan 0.000 0.503 163 Q N -0.698 119.207 119.800 0.175 0.000 2.237 163 Q HA 0.265 4.605 4.340 0.000 0.000 0.252 163 Q C -0.047 175.978 176.000 0.041 0.000 0.877 163 Q CA 0.037 55.946 55.803 0.178 0.000 1.011 163 Q CB 0.337 29.213 28.738 0.230 0.000 1.118 163 Q HN 0.351 nan 8.270 nan 0.000 0.458 164 C N 0.550 119.875 119.300 0.043 0.000 3.491 164 C HA 0.143 4.603 4.460 0.000 0.000 0.298 164 C C 0.576 175.574 174.990 0.014 0.000 1.424 164 C CA -0.515 58.500 59.018 -0.005 0.000 1.772 164 C CB 0.128 27.866 27.740 -0.005 0.000 2.447 164 C HN 0.268 nan 8.230 nan 0.000 0.670 165 K N 2.750 123.176 120.400 0.043 0.000 2.062 165 K HA 0.089 4.409 4.320 0.000 0.000 0.251 165 K C 0.360 176.976 176.600 0.027 0.000 1.113 165 K CA 0.604 56.912 56.287 0.035 0.000 1.096 165 K CB -0.272 32.252 32.500 0.040 0.000 1.099 165 K HN 0.357 nan 8.250 nan 0.000 0.350 166 M N 1.320 120.928 119.600 0.013 0.000 2.297 166 M HA -0.245 4.235 4.480 0.000 0.000 0.200 166 M C 0.091 176.397 176.300 0.011 0.000 0.414 166 M CA 0.838 56.144 55.300 0.009 0.000 0.449 166 M CB -2.430 30.177 32.600 0.012 0.000 1.436 166 M HN 0.579 nan 8.290 nan 0.000 0.912 167 I N -1.136 119.425 120.570 -0.015 0.000 3.486 167 I HA 0.129 4.299 4.170 0.000 0.000 0.263 167 I C 0.868 176.899 176.117 -0.143 0.000 1.088 167 I CA 0.358 61.621 61.300 -0.061 0.000 1.548 167 I CB -0.193 37.780 38.000 -0.046 0.000 1.776 167 I HN 0.528 nan 8.210 nan 0.000 0.397 168 N N 3.613 122.226 118.700 -0.145 0.000 2.558 168 N HA -0.202 4.538 4.740 0.000 0.000 0.302 168 N C -0.416 174.947 175.510 -0.245 0.000 1.322 168 N CA 0.979 53.933 53.050 -0.161 0.000 0.687 168 N CB -0.179 38.255 38.487 -0.087 0.000 0.992 168 N HN 0.513 nan 8.380 nan 0.000 0.524 169 E N 1.489 121.471 120.200 -0.362 0.000 3.658 169 E HA 0.337 4.687 4.350 0.000 0.000 0.302 169 E C 0.628 177.087 176.600 -0.234 0.000 0.845 169 E CA 0.009 56.164 56.400 -0.408 0.000 1.239 169 E CB 0.024 29.208 29.700 -0.860 0.000 2.708 169 E HN 0.701 nan 8.360 nan 0.000 0.533 170 Q N -1.429 118.233 119.800 -0.230 0.000 2.237 170 Q HA 0.333 4.673 4.340 0.000 0.000 0.439 170 Q C -0.883 175.149 176.000 0.053 0.000 0.495 170 Q CA -0.408 55.367 55.803 -0.047 0.000 0.998 170 Q CB 0.733 29.476 28.738 0.009 0.000 1.113 170 Q HN 0.207 nan 8.270 nan 0.000 0.288 171 F N 0.176 120.080 119.950 -0.078 0.000 2.835 171 F HA 0.431 4.958 4.527 0.000 0.000 0.373 171 F C 0.946 176.726 175.800 -0.033 0.000 1.209 171 F CA -0.075 57.899 58.000 -0.044 0.000 1.082 171 F CB 1.767 40.786 39.000 0.033 0.000 1.472 171 F HN 0.494 nan 8.300 nan 0.000 0.519 172 E N -0.343 119.553 120.200 -0.507 0.000 3.874 172 E HA 0.266 4.616 4.350 0.000 0.000 0.216 172 E C -2.336 174.224 176.600 -0.066 0.000 1.307 172 E CA -0.297 55.943 56.400 -0.266 0.000 1.536 172 E CB 0.465 30.011 29.700 -0.256 0.000 1.996 172 E HN 0.328 nan 8.360 nan 0.000 0.602 173 P HA 0.183 nan 4.420 nan 0.000 0.307 173 P C -0.067 177.432 177.300 0.331 0.000 1.306 173 P CA -0.049 63.129 63.100 0.130 0.000 0.742 173 P CB 0.841 32.618 31.700 0.128 0.000 1.349 174 L N -2.078 119.291 121.223 0.242 0.000 3.337 174 L HA 0.241 4.581 4.340 0.000 0.000 0.313 174 L C 0.188 177.136 176.870 0.129 0.000 1.071 174 L CA 0.125 55.087 54.840 0.203 0.000 1.192 174 L CB 0.498 42.633 42.059 0.127 0.000 1.895 174 L HN 0.028 nan 8.230 nan 0.000 0.596 175 V N 3.311 123.281 119.914 0.093 0.000 2.599 175 V HA 0.204 4.324 4.120 0.000 0.000 0.300 175 V C -1.882 174.211 176.094 -0.001 0.000 1.034 175 V CA -1.114 61.202 62.300 0.026 0.000 1.115 175 V CB 0.425 32.243 31.823 -0.008 0.000 0.934 175 V HN 0.091 nan 8.190 nan 0.000 0.485 176 P HA 0.112 nan 4.420 nan 0.000 0.267 176 P C 0.500 177.636 177.300 -0.273 0.000 1.200 176 P CA 0.093 63.097 63.100 -0.160 0.000 0.772 176 P CB 0.618 32.229 31.700 -0.148 0.000 0.855 177 E N 2.441 122.369 120.200 -0.453 0.000 1.987 177 E HA -0.116 4.234 4.350 0.000 0.000 0.198 177 E C 1.185 177.524 176.600 -0.434 0.000 0.968 177 E CA 1.152 57.240 56.400 -0.520 0.000 0.867 177 E CB -0.854 28.538 29.700 -0.514 0.000 0.819 177 E HN 0.675 nan 8.360 nan 0.000 0.516 178 G N 1.468 110.030 108.800 -0.396 0.000 2.269 178 G HA2 -0.372 3.588 3.960 0.000 0.000 0.277 178 G HA3 -0.372 3.588 3.960 0.000 0.000 0.277 178 G C -0.259 174.540 174.900 -0.168 0.000 1.008 178 G CA 0.890 45.876 45.100 -0.190 0.000 0.774 178 G HN 0.487 nan 8.290 nan 0.000 0.511 179 R N -1.970 118.387 120.500 -0.238 0.000 2.288 179 R HA -0.148 4.192 4.340 0.000 0.000 0.345 179 R C 0.102 176.264 176.300 -0.230 0.000 1.094 179 R CA 1.090 57.051 56.100 -0.233 0.000 0.897 179 R CB -1.157 29.069 30.300 -0.124 0.000 2.636 179 R HN 0.542 nan 8.270 nan 0.000 0.491 180 D N 0.079 120.288 120.400 -0.319 0.000 1.689 180 D HA 0.101 4.741 4.640 0.000 0.000 0.643 180 D C 1.009 177.137 176.300 -0.288 0.000 0.804 180 D CA 0.598 54.449 54.000 -0.248 0.000 1.125 180 D CB 0.119 40.800 40.800 -0.197 0.000 1.506 180 D HN 0.283 nan 8.370 nan 0.000 0.499 181 I N 0.288 120.589 120.570 -0.448 0.000 2.956 181 I HA 0.113 4.283 4.170 0.000 0.000 0.233 181 I C 1.640 177.464 176.117 -0.489 0.000 1.054 181 I CA 0.342 61.402 61.300 -0.400 0.000 1.456 181 I CB -0.427 37.351 38.000 -0.369 0.000 1.297 181 I HN -0.030 nan 8.210 nan 0.000 0.448 182 F N 0.453 120.058 119.950 -0.574 0.000 2.727 182 F HA 0.320 4.847 4.527 0.000 0.000 0.302 182 F C 1.084 176.308 175.800 -0.960 0.000 1.097 182 F CA -0.468 56.815 58.000 -1.195 0.000 1.330 182 F CB -1.321 36.892 39.000 -1.312 0.000 1.084 182 F HN 0.004 nan 8.300 nan 0.000 0.578 183 D N 1.101 121.107 120.400 -0.657 0.000 2.269 183 D HA -0.105 4.535 4.640 0.000 0.000 0.208 183 D C 2.269 178.484 176.300 -0.142 0.000 0.963 183 D CA 0.817 54.629 54.000 -0.314 0.000 0.864 183 D CB -0.167 40.439 40.800 -0.324 0.000 0.936 183 D HN 0.229 nan 8.370 nan 0.000 0.505 184 V N 0.608 120.415 119.914 -0.179 0.000 2.380 184 V HA -0.256 3.864 4.120 0.000 0.000 0.251 184 V C 1.772 177.959 176.094 0.156 0.000 1.063 184 V CA 1.275 63.575 62.300 0.000 0.000 1.055 184 V CB -0.608 31.242 31.823 0.044 0.000 0.657 184 V HN 0.366 nan 8.190 nan 0.000 0.455 185 W N 0.894 122.133 121.300 -0.102 0.000 2.374 185 W HA -0.003 4.657 4.660 0.000 0.000 0.288 185 W C 2.562 179.066 176.519 -0.024 0.000 1.218 185 W CA 0.876 58.062 57.345 -0.265 0.000 1.245 185 W CB -1.792 27.190 29.460 -0.798 0.000 1.126 185 W HN 0.347 nan 8.180 nan 0.000 0.545 186 G N 0.654 109.663 108.800 0.349 0.000 2.505 186 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 186 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 186 G C 1.223 176.290 174.900 0.278 0.000 1.145 186 G CA 1.248 46.590 45.100 0.404 0.000 0.761 186 G HN 0.382 nan 8.290 nan 0.000 0.571 187 N N 0.567 119.384 118.700 0.194 0.000 2.362 187 N HA 0.082 4.822 4.740 0.000 0.000 0.204 187 N C -0.467 175.120 175.510 0.129 0.000 1.166 187 N CA -0.153 52.981 53.050 0.140 0.000 0.831 187 N CB 0.289 38.835 38.487 0.098 0.000 1.008 187 N HN 0.189 nan 8.380 nan 0.000 0.472 188 D N -0.063 120.436 120.400 0.164 0.000 2.373 188 D HA 0.119 4.759 4.640 0.000 0.000 0.227 188 D C 0.490 176.877 176.300 0.145 0.000 1.091 188 D CA -0.193 53.891 54.000 0.140 0.000 0.840 188 D CB 1.116 41.996 40.800 0.134 0.000 1.060 188 D HN 0.075 nan 8.370 nan 0.000 0.502 189 S N 3.746 119.512 115.700 0.109 0.000 2.380 189 S HA -0.194 4.276 4.470 0.000 0.000 0.229 189 S C 1.553 176.216 174.600 0.106 0.000 1.043 189 S CA 0.959 59.221 58.200 0.104 0.000 1.038 189 S CB -0.033 63.229 63.200 0.104 0.000 0.872 189 S HN 0.606 nan 8.310 nan 0.000 0.456 190 N N 0.307 119.073 118.700 0.111 0.000 2.216 190 N HA -0.030 4.710 4.740 0.000 0.000 0.183 190 N C 1.550 177.108 175.510 0.079 0.000 1.017 190 N CA 1.019 54.125 53.050 0.093 0.000 0.861 190 N CB -0.446 38.093 38.487 0.085 0.000 0.986 190 N HN 0.568 nan 8.380 nan 0.000 0.428 191 Y N 2.421 122.698 120.300 -0.039 0.000 2.114 191 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 191 Y C 2.698 178.527 175.900 -0.117 0.000 1.143 191 Y CA 2.476 60.525 58.100 -0.086 0.000 1.135 191 Y CB -0.654 37.750 38.460 -0.093 0.000 0.980 191 Y HN 0.134 nan 8.280 nan 0.000 0.499 192 T N -1.780 112.707 114.554 -0.111 0.000 2.803 192 T HA -0.225 4.125 4.350 0.000 0.000 0.269 192 T C 1.710 176.241 174.700 -0.281 0.000 1.052 192 T CA 1.833 63.745 62.100 -0.314 0.000 1.136 192 T CB -0.412 68.382 68.868 -0.123 0.000 0.864 192 T HN 0.357 nan 8.240 nan 0.000 0.467 193 K N 0.497 120.841 120.400 -0.095 0.000 2.103 193 K HA 0.187 4.507 4.320 0.000 0.000 0.204 193 K C 2.222 178.849 176.600 0.044 0.000 1.052 193 K CA 1.129 57.452 56.287 0.060 0.000 0.945 193 K CB -0.284 32.333 32.500 0.195 0.000 0.722 193 K HN 0.413 nan 8.250 nan 0.000 0.443 194 I N 0.714 121.256 120.570 -0.048 0.000 2.252 194 I HA -0.259 3.911 4.170 0.000 0.000 0.245 194 I C 2.365 178.383 176.117 -0.164 0.000 1.102 194 I CA 0.994 62.286 61.300 -0.013 0.000 1.385 194 I CB -0.465 37.520 38.000 -0.024 0.000 1.064 194 I HN 0.031 nan 8.210 nan 0.000 0.414 195 V N -0.045 119.649 119.914 -0.367 0.000 2.343 195 V HA -0.182 3.938 4.120 0.000 0.000 0.247 195 V C 2.540 178.473 176.094 -0.269 0.000 1.051 195 V CA 1.759 63.856 62.300 -0.339 0.000 1.036 195 V CB -1.104 30.410 31.823 -0.515 0.000 0.654 195 V HN 0.310 nan 8.190 nan 0.000 0.451 196 A N 0.551 123.113 122.820 -0.430 0.000 1.930 196 A HA 0.179 4.499 4.320 0.000 0.000 0.217 196 A C 2.476 179.662 177.584 -0.663 0.000 1.175 196 A CA 2.082 53.666 52.037 -0.755 0.000 0.627 196 A CB -1.041 17.117 19.000 -1.402 0.000 0.815 196 A HN 1.048 nan 8.150 nan 0.000 0.443 197 A N -0.680 122.023 122.820 -0.196 0.000 2.014 197 A HA 0.113 4.433 4.320 0.000 0.000 0.218 197 A C 2.152 179.691 177.584 -0.076 0.000 1.163 197 A CA 1.501 53.576 52.037 0.065 0.000 0.652 197 A CB -0.614 18.476 19.000 0.150 0.000 0.808 197 A HN 0.319 nan 8.150 nan 0.000 0.449 198 V N 0.128 119.987 119.914 -0.091 0.000 2.323 198 V HA -0.228 3.892 4.120 0.000 0.000 0.244 198 V C 2.279 178.516 176.094 0.237 0.000 1.041 198 V CA 2.406 64.742 62.300 0.060 0.000 1.025 198 V CB -0.674 31.207 31.823 0.096 0.000 0.656 198 V HN 0.672 nan 8.190 nan 0.000 0.451 199 D N -0.682 119.781 120.400 0.105 0.000 2.117 199 D HA -0.222 4.418 4.640 0.000 0.000 0.197 199 D C 2.182 178.601 176.300 0.199 0.000 0.987 199 D CA 1.563 55.683 54.000 0.201 0.000 0.829 199 D CB -0.096 40.824 40.800 0.200 0.000 0.961 199 D HN 0.322 nan 8.370 nan 0.000 0.460 200 M N -0.875 118.683 119.600 -0.070 0.000 2.117 200 M HA -0.117 4.363 4.480 0.000 0.000 0.262 200 M C 1.834 178.311 176.300 0.295 0.000 1.065 200 M CA 1.254 56.602 55.300 0.080 0.000 1.114 200 M CB -0.210 32.345 32.600 -0.075 0.000 1.361 200 M HN 0.162 nan 8.290 nan 0.000 0.408 201 F N 0.192 120.179 119.950 0.061 0.000 2.095 201 F HA -0.237 4.290 4.527 0.000 0.000 0.298 201 F C 1.311 177.100 175.800 -0.017 0.000 1.104 201 F CA 1.858 59.858 58.000 0.001 0.000 1.232 201 F CB -0.239 38.522 39.000 -0.399 0.000 0.987 201 F HN 0.088 nan 8.300 nan 0.000 0.475 202 F N -1.670 118.424 119.950 0.240 0.000 2.743 202 F HA 0.014 4.541 4.527 0.000 0.000 0.297 202 F C 2.164 178.015 175.800 0.085 0.000 1.131 202 F CA 0.624 58.704 58.000 0.134 0.000 1.426 202 F CB -0.537 38.594 39.000 0.218 0.000 1.116 202 F HN 0.070 nan 8.300 nan 0.000 0.583 203 H N 0.012 119.181 119.070 0.166 0.000 2.428 203 H HA -0.162 4.394 4.556 0.000 0.000 0.296 203 H C 2.152 177.395 175.328 -0.141 0.000 1.062 203 H CA 1.755 57.847 56.048 0.072 0.000 1.350 203 H CB 0.133 29.976 29.762 0.134 0.000 1.403 203 H HN 0.177 nan 8.280 nan 0.000 0.533 204 M N -0.424 118.987 119.600 -0.315 0.000 2.160 204 M HA 0.090 4.570 4.480 0.000 0.000 0.264 204 M C -0.159 175.632 176.300 -0.848 0.000 1.073 204 M CA 1.329 56.138 55.300 -0.818 0.000 1.142 204 M CB 0.029 31.795 32.600 -1.390 0.000 1.358 204 M HN 0.112 nan 8.290 nan 0.000 0.422 205 F N 1.169 120.890 119.950 -0.381 0.000 2.441 205 F HA 0.356 4.883 4.527 0.000 0.000 0.337 205 F C 1.094 176.903 175.800 0.016 0.000 1.182 205 F CA -0.378 57.473 58.000 -0.247 0.000 1.279 205 F CB -0.423 38.298 39.000 -0.465 0.000 1.614 205 F HN 0.084 nan 8.300 nan 0.000 0.574 206 K N 0.604 121.041 120.400 0.061 0.000 2.097 206 K HA -0.116 4.204 4.320 0.000 0.000 0.205 206 K C 1.566 178.246 176.600 0.133 0.000 1.050 206 K CA 1.167 57.509 56.287 0.092 0.000 0.938 206 K CB 0.054 32.541 32.500 -0.021 0.000 0.718 206 K HN 0.356 nan 8.250 nan 0.000 0.442 207 K N 0.189 120.664 120.400 0.126 0.000 2.525 207 K HA -0.021 4.299 4.320 0.000 0.000 0.192 207 K C 0.490 177.173 176.600 0.139 0.000 1.029 207 K CA 0.025 56.376 56.287 0.107 0.000 1.029 207 K CB -0.017 32.525 32.500 0.070 0.000 0.814 207 K HN 0.231 nan 8.250 nan 0.000 0.503 208 H N 0.943 120.103 119.070 0.148 0.000 2.690 208 H HA -0.019 4.537 4.556 0.000 0.000 0.365 208 H C 0.493 175.853 175.328 0.054 0.000 1.142 208 H CA 0.625 56.769 56.048 0.159 0.000 1.417 208 H CB 1.190 31.167 29.762 0.359 0.000 1.446 208 H HN 0.064 nan 8.280 nan 0.000 0.599 209 E N 1.971 121.962 120.200 -0.347 0.000 2.047 209 E HA -0.110 4.240 4.350 0.000 0.000 0.191 209 E C 2.017 178.517 176.600 -0.167 0.000 0.987 209 E CA 1.360 57.635 56.400 -0.209 0.000 0.799 209 E CB -0.108 29.443 29.700 -0.249 0.000 0.752 209 E HN 0.440 nan 8.360 nan 0.000 0.449 210 C N 0.950 120.257 119.300 0.012 0.000 2.539 210 C HA 0.250 4.710 4.460 0.000 0.000 0.271 210 C C 2.298 176.597 174.990 -1.152 0.000 1.412 210 C CA 0.065 58.779 59.018 -0.505 0.000 1.729 210 C CB -1.538 26.161 27.740 -0.068 0.000 1.739 210 C HN 0.454 nan 8.230 nan 0.000 0.570 211 A N 1.238 123.595 122.820 -0.772 0.000 2.259 211 A HA -0.092 4.228 4.320 0.000 0.000 0.212 211 A C 2.193 179.385 177.584 -0.653 0.000 1.178 211 A CA 1.640 53.190 52.037 -0.811 0.000 0.734 211 A CB -0.422 18.515 19.000 -0.106 0.000 0.774 211 A HN 0.710 nan 8.150 nan 0.000 0.481 212 S N -1.118 114.161 115.700 -0.702 0.000 2.481 212 S HA -0.040 4.430 4.470 0.000 0.000 0.231 212 S C 1.573 175.686 174.600 -0.810 0.000 0.996 212 S CA 0.615 58.339 58.200 -0.794 0.000 0.942 212 S CB -0.922 62.041 63.200 -0.396 0.000 0.768 212 S HN 0.559 nan 8.310 nan 0.000 0.520 213 F N 1.941 121.570 119.950 -0.536 0.000 2.269 213 F HA -0.002 4.525 4.527 0.000 0.000 0.301 213 F C 2.957 178.601 175.800 -0.259 0.000 1.082 213 F CA 0.291 58.106 58.000 -0.307 0.000 1.360 213 F CB -0.172 38.707 39.000 -0.202 0.000 1.041 213 F HN 0.133 nan 8.300 nan 0.000 0.512 214 R N 0.613 120.984 120.500 -0.213 0.000 2.096 214 R HA -0.187 4.153 4.340 0.000 0.000 0.240 214 R C 0.117 176.477 176.300 0.100 0.000 1.139 214 R CA 1.185 57.283 56.100 -0.004 0.000 0.952 214 R CB -1.181 29.161 30.300 0.070 0.000 0.854 214 R HN 0.339 nan 8.270 nan 0.000 0.436 215 Y N -0.118 120.276 120.300 0.156 0.000 2.624 215 Y HA 0.335 4.885 4.550 0.000 0.000 0.354 215 Y C 1.369 177.368 175.900 0.165 0.000 1.051 215 Y CA -0.151 58.036 58.100 0.145 0.000 1.377 215 Y CB 0.478 39.005 38.460 0.112 0.000 1.168 215 Y HN 0.273 nan 8.280 nan 0.000 0.525 216 G N 1.529 110.486 108.800 0.262 0.000 2.797 216 G HA2 -0.266 3.694 3.960 0.000 0.000 0.195 216 G HA3 -0.266 3.694 3.960 0.000 0.000 0.195 216 G C 0.773 175.821 174.900 0.246 0.000 1.026 216 G CA 0.200 45.432 45.100 0.220 0.000 0.759 216 G HN 0.534 nan 8.290 nan 0.000 0.475 217 T N 0.396 115.097 114.554 0.245 0.000 3.054 217 T HA 0.394 4.744 4.350 0.000 0.000 0.255 217 T C 2.033 176.903 174.700 0.283 0.000 1.035 217 T CA 0.723 62.984 62.100 0.269 0.000 0.941 217 T CB 0.002 68.987 68.868 0.195 0.000 1.026 217 T HN 0.387 nan 8.240 nan 0.000 0.533 218 I N 1.531 122.263 120.570 0.270 0.000 2.394 218 I HA -0.077 4.093 4.170 0.000 0.000 0.251 218 I C 1.950 178.206 176.117 0.232 0.000 1.136 218 I CA 1.098 62.558 61.300 0.268 0.000 1.425 218 I CB 0.169 38.331 38.000 0.271 0.000 1.079 218 I HN 0.147 nan 8.210 nan 0.000 0.425 219 V N -1.930 118.103 119.914 0.198 0.000 3.383 219 V HA -0.116 4.004 4.120 0.000 0.000 0.272 219 V C 2.069 178.272 176.094 0.182 0.000 1.181 219 V CA 1.526 63.910 62.300 0.139 0.000 1.171 219 V CB -0.992 30.852 31.823 0.034 0.000 0.800 219 V HN 0.411 nan 8.190 nan 0.000 0.515 220 S N 0.280 116.145 115.700 0.275 0.000 2.456 220 S HA 0.100 4.570 4.470 0.000 0.000 0.224 220 S C 1.367 176.044 174.600 0.128 0.000 1.035 220 S CA -0.196 58.183 58.200 0.298 0.000 0.940 220 S CB -0.226 63.194 63.200 0.367 0.000 0.799 220 S HN 0.726 nan 8.310 nan 0.000 0.508 221 R N 0.378 120.920 120.500 0.071 0.000 2.446 221 R HA 0.063 4.403 4.340 0.000 0.000 0.325 221 R C -0.803 175.418 176.300 -0.132 0.000 0.997 221 R CA 0.452 56.330 56.100 -0.370 0.000 1.010 221 R CB -0.933 29.266 30.300 -0.170 0.000 0.946 221 R HN 0.418 nan 8.270 nan 0.000 0.422 222 F N 0.979 120.791 119.950 -0.230 0.000 2.965 222 F HA -0.273 4.254 4.527 0.000 0.000 0.287 222 F C 0.371 176.163 175.800 -0.012 0.000 0.790 222 F CA 0.599 58.538 58.000 -0.102 0.000 1.279 222 F CB -0.999 37.955 39.000 -0.077 0.000 1.409 222 F HN 0.585 nan 8.300 nan 0.000 0.446 223 K N 1.488 121.956 120.400 0.113 0.000 2.447 223 K HA 0.066 4.386 4.320 0.000 0.000 0.281 223 K C 0.587 177.267 176.600 0.132 0.000 1.031 223 K CA 0.913 57.276 56.287 0.127 0.000 1.019 223 K CB 0.257 32.837 32.500 0.134 0.000 0.918 223 K HN 0.276 nan 8.250 nan 0.000 0.476 224 D N 1.805 122.281 120.400 0.127 0.000 2.981 224 D HA -0.164 4.476 4.640 0.000 0.000 0.223 224 D C -0.517 175.884 176.300 0.168 0.000 1.151 224 D CA 0.815 54.886 54.000 0.119 0.000 0.827 224 D CB -1.870 38.988 40.800 0.097 0.000 1.101 224 D HN 0.478 nan 8.370 nan 0.000 0.426 225 C N -0.080 119.341 119.300 0.202 0.000 2.660 225 C HA 0.650 5.110 4.460 0.000 0.000 0.265 225 C C 2.194 177.293 174.990 0.182 0.000 1.573 225 C CA -0.123 59.046 59.018 0.251 0.000 1.751 225 C CB -0.459 27.486 27.740 0.341 0.000 3.033 225 C HN 0.547 nan 8.230 nan 0.000 0.511 226 A N 1.261 124.172 122.820 0.152 0.000 1.933 226 A HA 0.056 4.376 4.320 0.000 0.000 0.218 226 A C 2.369 180.112 177.584 0.265 0.000 1.175 226 A CA 2.038 54.172 52.037 0.161 0.000 0.628 226 A CB -0.557 18.502 19.000 0.099 0.000 0.814 226 A HN 0.656 nan 8.150 nan 0.000 0.444 227 A N -0.104 122.885 122.820 0.282 0.000 1.917 227 A HA -0.132 4.188 4.320 0.000 0.000 0.219 227 A C 2.175 180.009 177.584 0.417 0.000 1.182 227 A CA 1.619 53.927 52.037 0.450 0.000 0.633 227 A CB -0.666 18.519 19.000 0.307 0.000 0.819 227 A HN 0.489 nan 8.150 nan 0.000 0.448 228 L N -1.002 120.373 121.223 0.254 0.000 2.042 228 L HA -0.233 4.107 4.340 0.000 0.000 0.210 228 L C 3.084 180.062 176.870 0.179 0.000 1.076 228 L CA 1.138 56.096 54.840 0.197 0.000 0.749 228 L CB -0.523 41.555 42.059 0.032 0.000 0.893 228 L HN 0.481 nan 8.230 nan 0.000 0.432 229 A N -0.173 122.713 122.820 0.109 0.000 1.969 229 A HA -0.189 4.131 4.320 0.000 0.000 0.218 229 A C 2.367 180.056 177.584 0.175 0.000 1.169 229 A CA 2.015 54.087 52.037 0.058 0.000 0.635 229 A CB -0.753 18.260 19.000 0.021 0.000 0.810 229 A HN 0.536 nan 8.150 nan 0.000 0.445 230 T N -4.027 110.714 114.554 0.312 0.000 2.985 230 T HA -0.039 4.311 4.350 0.000 0.000 0.266 230 T C 1.615 176.563 174.700 0.414 0.000 1.076 230 T CA 1.129 63.423 62.100 0.324 0.000 1.135 230 T CB -0.372 68.672 68.868 0.293 0.000 0.890 230 T HN 0.266 nan 8.240 nan 0.000 0.480 231 F N 2.765 122.959 119.950 0.407 0.000 2.206 231 F HA 0.317 4.844 4.527 0.000 0.000 0.298 231 F C 2.278 178.209 175.800 0.218 0.000 1.090 231 F CA 0.463 58.727 58.000 0.442 0.000 1.323 231 F CB -0.858 38.406 39.000 0.440 0.000 1.028 231 F HN 0.241 nan 8.300 nan 0.000 0.492 232 G N -1.400 107.422 108.800 0.038 0.000 2.394 232 G HA2 -0.307 3.653 3.960 0.000 0.000 0.215 232 G HA3 -0.307 3.653 3.960 0.000 0.000 0.215 232 G C 1.505 176.379 174.900 -0.043 0.000 1.165 232 G CA 0.941 45.971 45.100 -0.118 0.000 0.784 232 G HN 0.488 nan 8.290 nan 0.000 0.535 233 H N 0.042 119.076 119.070 -0.060 0.000 2.387 233 H HA 0.020 4.576 4.556 0.000 0.000 0.299 233 H C 2.267 177.528 175.328 -0.111 0.000 1.090 233 H CA 1.229 57.231 56.048 -0.076 0.000 1.332 233 H CB -0.179 29.550 29.762 -0.054 0.000 1.386 233 H HN 0.233 nan 8.280 nan 0.000 0.516 234 L N -0.371 120.767 121.223 -0.142 0.000 2.056 234 L HA -0.119 4.221 4.340 0.000 0.000 0.207 234 L C 2.365 179.095 176.870 -0.233 0.000 1.078 234 L CA 1.502 56.197 54.840 -0.240 0.000 0.749 234 L CB -1.022 40.988 42.059 -0.082 0.000 0.901 234 L HN 0.419 nan 8.230 nan 0.000 0.433 235 C N -0.295 118.888 119.300 -0.195 0.000 2.429 235 C HA -0.114 4.346 4.460 0.000 0.000 0.277 235 C C 2.697 177.585 174.990 -0.171 0.000 1.262 235 C CA 0.444 59.352 59.018 -0.183 0.000 1.733 235 C CB -0.909 26.684 27.740 -0.245 0.000 2.010 235 C HN 0.447 nan 8.230 nan 0.000 0.483 236 K N 0.472 120.768 120.400 -0.175 0.000 2.097 236 K HA 0.035 4.356 4.320 0.000 0.000 0.205 236 K C 1.897 178.379 176.600 -0.197 0.000 1.050 236 K CA 0.979 57.178 56.287 -0.147 0.000 0.938 236 K CB -0.511 31.937 32.500 -0.088 0.000 0.718 236 K HN 0.423 nan 8.250 nan 0.000 0.442 237 I N 1.657 122.042 120.570 -0.308 0.000 2.584 237 I HA -0.153 4.017 4.170 0.000 0.000 0.255 237 I C 1.913 177.841 176.117 -0.316 0.000 1.145 237 I CA 1.341 62.433 61.300 -0.346 0.000 1.462 237 I CB -0.519 37.163 38.000 -0.531 0.000 1.102 237 I HN 0.218 nan 8.210 nan 0.000 0.433 238 T N -2.551 111.807 114.554 -0.326 0.000 3.035 238 T HA 0.123 4.473 4.350 0.000 0.000 0.259 238 T C 1.667 176.238 174.700 -0.214 0.000 1.078 238 T CA 0.817 62.718 62.100 -0.331 0.000 1.132 238 T CB 0.040 68.678 68.868 -0.384 0.000 0.900 238 T HN 0.420 nan 8.240 nan 0.000 0.480 239 G N 1.544 110.245 108.800 -0.165 0.000 2.184 239 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 239 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 239 G C 0.135 174.993 174.900 -0.071 0.000 0.975 239 G CA 0.533 45.568 45.100 -0.109 0.000 0.642 239 G HN 0.589 nan 8.290 nan 0.000 0.536 240 M N 1.159 120.724 119.600 -0.059 0.000 2.197 240 M HA 0.490 4.970 4.480 0.000 0.000 0.305 240 M C 1.372 177.678 176.300 0.011 0.000 1.162 240 M CA 0.159 55.463 55.300 0.007 0.000 1.099 240 M CB 0.944 33.587 32.600 0.072 0.000 1.430 240 M HN 0.460 nan 8.290 nan 0.000 0.481 241 S N -0.727 115.002 115.700 0.047 0.000 2.632 241 S HA 0.165 4.635 4.470 0.000 0.000 0.267 241 S C 1.157 175.802 174.600 0.074 0.000 1.276 241 S CA -0.173 58.052 58.200 0.041 0.000 0.998 241 S CB 0.917 64.150 63.200 0.055 0.000 0.953 241 S HN 0.843 nan 8.310 nan 0.000 0.547 242 T N -0.848 113.738 114.554 0.052 0.000 2.803 242 T HA -0.162 4.188 4.350 0.000 0.000 0.269 242 T C 1.399 176.260 174.700 0.269 0.000 1.052 242 T CA 1.365 63.543 62.100 0.130 0.000 1.136 242 T CB -0.679 68.261 68.868 0.120 0.000 0.864 242 T HN 0.767 nan 8.240 nan 0.000 0.467 243 E N 1.735 122.045 120.200 0.183 0.000 2.046 243 E HA -0.105 4.245 4.350 0.000 0.000 0.190 243 E C 1.835 178.547 176.600 0.187 0.000 0.982 243 E CA 1.196 57.698 56.400 0.170 0.000 0.800 243 E CB -0.651 29.118 29.700 0.115 0.000 0.756 243 E HN 0.433 nan 8.360 nan 0.000 0.449 244 D N 1.443 121.956 120.400 0.190 0.000 2.092 244 D HA -0.124 4.516 4.640 0.000 0.000 0.193 244 D C 2.216 178.726 176.300 0.350 0.000 0.994 244 D CA 1.147 55.292 54.000 0.242 0.000 0.828 244 D CB -0.301 40.636 40.800 0.229 0.000 0.963 244 D HN -0.017 nan 8.370 nan 0.000 0.450 245 V N 0.653 120.785 119.914 0.364 0.000 2.332 245 V HA -0.283 3.837 4.120 0.000 0.000 0.248 245 V C 2.424 178.809 176.094 0.486 0.000 1.055 245 V CA 2.109 64.698 62.300 0.482 0.000 1.038 245 V CB -0.843 31.283 31.823 0.505 0.000 0.651 245 V HN 0.274 nan 8.190 nan 0.000 0.450 246 T N 0.232 115.030 114.554 0.406 0.000 2.699 246 T HA -0.214 4.136 4.350 0.000 0.000 0.268 246 T C 1.918 176.704 174.700 0.143 0.000 1.036 246 T CA 2.172 64.429 62.100 0.262 0.000 1.147 246 T CB -0.509 68.477 68.868 0.197 0.000 0.862 246 T HN 0.804 nan 8.240 nan 0.000 0.446 247 T N -1.975 112.653 114.554 0.125 0.000 3.035 247 T HA -0.070 4.280 4.350 0.000 0.000 0.268 247 T C 1.432 176.055 174.700 -0.130 0.000 1.109 247 T CA 0.367 62.459 62.100 -0.014 0.000 1.119 247 T CB -0.557 68.284 68.868 -0.046 0.000 0.900 247 T HN 0.525 nan 8.240 nan 0.000 0.503 248 W N 0.891 122.134 121.300 -0.095 0.000 3.256 248 W HA 0.479 5.139 4.660 0.000 0.000 0.269 248 W C -0.050 176.388 176.519 -0.135 0.000 1.310 248 W CA -1.167 56.029 57.345 -0.248 0.000 1.673 248 W CB -0.225 28.739 29.460 -0.827 0.000 1.115 248 W HN 0.128 nan 8.180 nan 0.000 0.686 249 I N 1.361 121.920 120.570 -0.019 0.000 2.662 249 I HA -0.139 4.031 4.170 0.000 0.000 0.285 249 I C 0.815 176.791 176.117 -0.234 0.000 1.161 249 I CA 1.157 62.248 61.300 -0.349 0.000 1.415 249 I CB 0.443 38.248 38.000 -0.326 0.000 1.385 249 I HN -0.072 nan 8.210 nan 0.000 0.552 250 L N 5.976 127.050 121.223 -0.249 0.000 3.016 250 L HA 0.332 4.672 4.340 0.000 0.000 0.267 250 L C -0.247 176.559 176.870 -0.106 0.000 1.182 250 L CA -0.102 54.667 54.840 -0.117 0.000 0.997 250 L CB -0.221 41.830 42.059 -0.013 0.000 1.354 250 L HN 0.563 nan 8.230 nan 0.000 0.569 251 N N -0.355 118.237 118.700 -0.180 0.000 2.284 251 N HA 0.302 5.042 4.740 0.000 0.000 0.300 251 N C 0.561 176.005 175.510 -0.109 0.000 1.047 251 N CA -0.722 52.261 53.050 -0.112 0.000 0.821 251 N CB 1.825 40.256 38.487 -0.092 0.000 1.337 251 N HN -0.071 nan 8.380 nan 0.000 0.482 252 R N 1.293 121.754 120.500 -0.064 0.000 2.103 252 R HA -0.173 4.167 4.340 0.000 0.000 0.242 252 R C 0.761 177.029 176.300 -0.053 0.000 1.142 252 R CA 1.591 57.659 56.100 -0.053 0.000 0.960 252 R CB 0.098 30.378 30.300 -0.033 0.000 0.858 252 R HN 0.690 nan 8.270 nan 0.000 0.439 253 E N -0.238 119.933 120.200 -0.048 0.000 2.478 253 E HA -0.032 4.318 4.350 0.000 0.000 0.194 253 E C 1.827 178.413 176.600 -0.023 0.000 1.045 253 E CA 0.373 56.753 56.400 -0.033 0.000 0.868 253 E CB 0.080 29.765 29.700 -0.026 0.000 0.885 253 E HN 0.233 nan 8.360 nan 0.000 0.505 254 V N 1.541 121.421 119.914 -0.058 0.000 2.446 254 V HA -0.028 4.092 4.120 0.000 0.000 0.244 254 V C 2.543 178.595 176.094 -0.070 0.000 1.039 254 V CA 1.379 63.648 62.300 -0.051 0.000 1.045 254 V CB -0.621 31.056 31.823 -0.243 0.000 0.681 254 V HN 0.330 nan 8.190 nan 0.000 0.459 255 A N 0.385 123.141 122.820 -0.108 0.000 1.883 255 A HA -0.281 4.039 4.320 0.000 0.000 0.217 255 A C 1.984 179.526 177.584 -0.070 0.000 1.186 255 A CA 2.213 54.194 52.037 -0.094 0.000 0.624 255 A CB -0.724 18.224 19.000 -0.085 0.000 0.822 255 A HN 0.517 nan 8.150 nan 0.000 0.444 256 D N -0.313 120.056 120.400 -0.052 0.000 2.116 256 D HA -0.169 4.471 4.640 0.000 0.000 0.193 256 D C 1.930 178.203 176.300 -0.046 0.000 0.998 256 D CA 1.726 55.702 54.000 -0.039 0.000 0.836 256 D CB -0.483 40.300 40.800 -0.028 0.000 0.951 256 D HN 0.676 nan 8.370 nan 0.000 0.449 257 E N -0.303 119.870 120.200 -0.045 0.000 2.077 257 E HA -0.187 4.163 4.350 0.000 0.000 0.193 257 E C 1.954 178.462 176.600 -0.153 0.000 0.989 257 E CA 0.829 57.191 56.400 -0.064 0.000 0.800 257 E CB -0.106 29.596 29.700 0.002 0.000 0.746 257 E HN 0.104 nan 8.360 nan 0.000 0.452 258 M N 0.623 120.106 119.600 -0.195 0.000 2.080 258 M HA -0.152 4.328 4.480 0.000 0.000 0.260 258 M C 2.075 178.269 176.300 -0.177 0.000 1.068 258 M CA 1.448 56.569 55.300 -0.298 0.000 1.109 258 M CB -0.307 32.144 32.600 -0.248 0.000 1.342 258 M HN -0.036 nan 8.290 nan 0.000 0.405 259 V N 0.377 120.232 119.914 -0.099 0.000 2.332 259 V HA -0.321 3.799 4.120 0.000 0.000 0.248 259 V C 2.504 178.594 176.094 -0.006 0.000 1.055 259 V CA 2.358 64.632 62.300 -0.044 0.000 1.038 259 V CB -1.031 30.774 31.823 -0.030 0.000 0.651 259 V HN 0.697 nan 8.190 nan 0.000 0.450 260 Q N -0.665 119.130 119.800 -0.008 0.000 2.077 260 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 260 Q C 2.234 178.287 176.000 0.088 0.000 0.989 260 Q CA 2.204 58.035 55.803 0.046 0.000 0.853 260 Q CB -0.147 28.581 28.738 -0.016 0.000 0.907 260 Q HN 0.580 nan 8.270 nan 0.000 0.418 261 M N -0.718 118.889 119.600 0.011 0.000 2.319 261 M HA -0.063 4.417 4.480 0.000 0.000 0.265 261 M C 0.974 177.417 176.300 0.239 0.000 1.068 261 M CA 0.716 56.088 55.300 0.121 0.000 1.118 261 M CB 0.265 32.855 32.600 -0.017 0.000 1.395 261 M HN 0.237 nan 8.290 nan 0.000 0.435 262 M N 0.604 120.268 119.600 0.105 0.000 2.626 262 M HA 0.226 4.706 4.480 0.000 0.000 0.262 262 M C -0.368 175.999 176.300 0.111 0.000 1.256 262 M CA -0.351 55.013 55.300 0.106 0.000 0.981 262 M CB -1.005 31.613 32.600 0.030 0.000 1.492 262 M HN 0.107 nan 8.290 nan 0.000 0.474 263 L N 2.543 123.853 121.223 0.145 0.000 2.540 263 L HA 0.047 4.387 4.340 0.000 0.000 0.276 263 L C -1.203 175.703 176.870 0.060 0.000 1.212 263 L CA -0.263 54.603 54.840 0.043 0.000 0.893 263 L CB 0.375 42.360 42.059 -0.124 0.000 1.138 263 L HN 0.079 nan 8.230 nan 0.000 0.491 264 P HA -0.092 nan 4.420 nan 0.000 0.216 264 P C 0.596 177.934 177.300 0.064 0.000 1.153 264 P CA 1.333 64.459 63.100 0.044 0.000 0.858 264 P CB 0.159 31.873 31.700 0.022 0.000 0.789 265 G N -0.751 108.090 108.800 0.068 0.000 4.294 265 G HA2 0.058 4.018 3.960 0.000 0.000 0.301 265 G HA3 0.058 4.018 3.960 0.000 0.000 0.301 265 G C 0.642 175.669 174.900 0.212 0.000 1.321 265 G CA -0.168 44.997 45.100 0.109 0.000 1.190 265 G HN 0.063 nan 8.290 nan 0.000 0.600 266 Q N 0.192 120.127 119.800 0.224 0.000 2.217 266 Q HA 0.117 4.457 4.340 0.000 0.000 0.217 266 Q C 0.579 176.738 176.000 0.265 0.000 0.844 266 Q CA -0.091 55.945 55.803 0.387 0.000 0.957 266 Q CB 0.517 29.522 28.738 0.445 0.000 1.127 266 Q HN 0.763 nan 8.270 nan 0.000 0.503 267 E N 0.491 120.720 120.200 0.047 0.000 2.586 267 E HA -0.226 4.124 4.350 0.000 0.000 0.259 267 E C 0.831 177.457 176.600 0.044 0.000 1.107 267 E CA 0.616 56.976 56.400 -0.067 0.000 0.754 267 E CB -2.019 27.446 29.700 -0.392 0.000 1.335 267 E HN 0.544 nan 8.360 nan 0.000 0.411 268 I N -1.790 118.838 120.570 0.097 0.000 2.761 268 I HA -0.119 4.051 4.170 0.000 0.000 0.261 268 I C 1.592 177.779 176.117 0.116 0.000 1.198 268 I CA 1.421 62.787 61.300 0.110 0.000 1.482 268 I CB -0.116 37.918 38.000 0.057 0.000 1.100 268 I HN -0.024 nan 8.210 nan 0.000 0.445 269 D N 0.814 121.263 120.400 0.082 0.000 2.349 269 D HA 0.062 4.702 4.640 0.000 0.000 0.214 269 D C 0.568 176.902 176.300 0.057 0.000 1.063 269 D CA -0.130 53.912 54.000 0.070 0.000 0.847 269 D CB -0.116 40.720 40.800 0.059 0.000 0.933 269 D HN 0.330 nan 8.370 nan 0.000 0.513 270 K N 0.114 120.543 120.400 0.049 0.000 2.295 270 K HA 0.421 4.741 4.320 0.000 0.000 0.270 270 K C 1.104 177.737 176.600 0.055 0.000 1.011 270 K CA -0.002 56.301 56.287 0.026 0.000 0.953 270 K CB 1.291 33.783 32.500 -0.014 0.000 0.956 270 K HN -0.024 nan 8.250 nan 0.000 0.477 271 A N 3.427 126.267 122.820 0.033 0.000 1.855 271 A HA -0.100 4.220 4.320 0.000 0.000 0.215 271 A C -0.089 177.562 177.584 0.112 0.000 1.191 271 A CA 1.555 53.626 52.037 0.057 0.000 0.613 271 A CB -0.106 18.880 19.000 -0.025 0.000 0.829 271 A HN 0.834 nan 8.150 nan 0.000 0.442 272 D N -1.033 119.387 120.400 0.033 0.000 2.443 272 D HA 0.464 5.104 4.640 0.000 0.000 0.281 272 D C -0.727 175.692 176.300 0.198 0.000 1.210 272 D CA 0.065 54.108 54.000 0.070 0.000 0.875 272 D CB 1.197 41.820 40.800 -0.295 0.000 1.125 272 D HN 0.172 nan 8.370 nan 0.000 0.503 273 S N 0.099 115.891 115.700 0.154 0.000 2.689 273 S HA 0.348 4.818 4.470 0.000 0.000 0.306 273 S C 0.354 175.099 174.600 0.241 0.000 1.104 273 S CA -0.551 57.735 58.200 0.143 0.000 0.973 273 S CB 0.754 63.996 63.200 0.069 0.000 1.121 273 S HN 0.401 nan 8.310 nan 0.000 0.523 274 Y N 1.281 121.828 120.300 0.411 0.000 2.509 274 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 274 Y C 2.400 178.603 175.900 0.505 0.000 1.133 274 Y CA 0.631 59.054 58.100 0.539 0.000 1.283 274 Y CB 0.047 38.838 38.460 0.552 0.000 1.001 274 Y HN 0.575 nan 8.280 nan 0.000 0.555 275 M N 1.437 121.394 119.600 0.595 0.000 2.108 275 M HA -0.143 4.337 4.480 0.000 0.000 0.261 275 M C -1.200 175.107 176.300 0.012 0.000 1.066 275 M CA 1.971 57.510 55.300 0.399 0.000 1.107 275 M CB -1.546 31.274 32.600 0.365 0.000 1.356 275 M HN 0.033 nan 8.290 nan 0.000 0.406 276 P HA -0.083 nan 4.420 nan 0.000 0.230 276 P C -0.079 176.710 177.300 -0.852 0.000 1.158 276 P CA 1.169 63.615 63.100 -1.090 0.000 0.769 276 P CB -0.353 30.197 31.700 -1.916 0.000 0.807 277 Y N -0.866 119.394 120.300 -0.068 0.000 2.708 277 Y HA 0.236 4.786 4.550 0.000 0.000 0.287 277 Y C 1.797 177.728 175.900 0.051 0.000 1.145 277 Y CA -0.623 57.440 58.100 -0.061 0.000 1.249 277 Y CB -1.036 37.317 38.460 -0.179 0.000 1.152 277 Y HN -0.128 nan 8.280 nan 0.000 0.532 278 L N -2.269 119.033 121.223 0.132 0.000 2.131 278 L HA -0.155 4.185 4.340 0.000 0.000 0.210 278 L C 1.558 178.458 176.870 0.050 0.000 1.092 278 L CA 1.538 56.441 54.840 0.104 0.000 0.759 278 L CB -0.315 41.812 42.059 0.114 0.000 0.903 278 L HN 0.086 nan 8.230 nan 0.000 0.435 279 I N 0.692 121.299 120.570 0.062 0.000 2.206 279 I HA -0.148 4.022 4.170 0.000 0.000 0.239 279 I C 2.116 178.265 176.117 0.052 0.000 1.078 279 I CA 1.276 62.608 61.300 0.053 0.000 1.367 279 I CB -1.272 36.772 38.000 0.074 0.000 1.078 279 I HN 0.301 nan 8.210 nan 0.000 0.413 280 D N 0.387 120.812 120.400 0.041 0.000 2.264 280 D HA -0.121 4.519 4.640 0.000 0.000 0.208 280 D C 1.700 177.982 176.300 -0.030 0.000 0.966 280 D CA 0.887 54.874 54.000 -0.022 0.000 0.864 280 D CB -0.075 40.673 40.800 -0.086 0.000 0.933 280 D HN 0.169 nan 8.370 nan 0.000 0.499 281 F N 0.227 120.190 119.950 0.022 0.000 2.773 281 F HA 0.243 4.770 4.527 0.000 0.000 0.304 281 F C 1.781 177.499 175.800 -0.135 0.000 1.129 281 F CA -0.167 57.806 58.000 -0.045 0.000 1.378 281 F CB -0.335 38.648 39.000 -0.027 0.000 1.095 281 F HN -0.074 nan 8.300 nan 0.000 0.565 282 G N 0.826 109.659 108.800 0.054 0.000 2.283 282 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 282 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 282 G C 1.109 175.872 174.900 -0.228 0.000 1.029 282 G CA 0.619 45.698 45.100 -0.034 0.000 0.840 282 G HN 0.475 nan 8.290 nan 0.000 0.505 283 L N -0.772 120.225 121.223 -0.376 0.000 2.341 283 L HA 0.307 4.647 4.340 0.000 0.000 0.214 283 L C 1.406 178.053 176.870 -0.373 0.000 1.115 283 L CA 1.124 55.469 54.840 -0.825 0.000 0.820 283 L CB 0.199 41.772 42.059 -0.810 0.000 0.944 283 L HN 0.384 nan 8.230 nan 0.000 0.452 284 S N -1.675 113.930 115.700 -0.160 0.000 2.546 284 S HA 0.353 4.823 4.470 0.000 0.000 0.272 284 S C 0.367 174.947 174.600 -0.034 0.000 1.140 284 S CA -0.563 57.595 58.200 -0.071 0.000 0.920 284 S CB 1.926 65.094 63.200 -0.052 0.000 1.083 284 S HN 0.003 nan 8.310 nan 0.000 0.476 285 S N 2.651 118.336 115.700 -0.025 0.000 2.535 285 S HA 0.318 4.788 4.470 0.000 0.000 0.214 285 S C 0.003 174.590 174.600 -0.020 0.000 0.980 285 S CA 0.017 58.210 58.200 -0.011 0.000 0.907 285 S CB -0.005 63.193 63.200 -0.003 0.000 0.790 285 S HN 0.573 nan 8.310 nan 0.000 0.510 286 K N 1.628 122.000 120.400 -0.047 0.000 2.729 286 K HA 0.218 4.538 4.320 0.000 0.000 0.269 286 K C -0.863 175.665 176.600 -0.121 0.000 1.065 286 K CA 0.060 56.307 56.287 -0.067 0.000 1.000 286 K CB 1.346 33.802 32.500 -0.073 0.000 1.283 286 K HN 0.000 nan 8.250 nan 0.000 0.491 287 S N 3.756 119.405 115.700 -0.085 0.000 2.537 287 S HA 0.180 4.650 4.470 0.000 0.000 0.286 287 S C -1.623 172.809 174.600 -0.280 0.000 1.299 287 S CA -0.904 57.232 58.200 -0.107 0.000 1.067 287 S CB 0.582 63.810 63.200 0.047 0.000 0.864 287 S HN 0.406 nan 8.310 nan 0.000 0.494 288 P HA 0.057 nan 4.420 nan 0.000 0.234 288 P C -0.438 176.425 177.300 -0.730 0.000 1.167 288 P CA 0.862 63.427 63.100 -0.892 0.000 0.763 288 P CB -0.033 30.736 31.700 -1.552 0.000 0.835 289 Y N -1.847 118.429 120.300 -0.041 0.000 2.500 289 Y HA 0.210 4.760 4.550 0.000 0.000 0.246 289 Y C 1.375 177.293 175.900 0.031 0.000 1.146 289 Y CA -0.628 57.480 58.100 0.014 0.000 1.230 289 Y CB -0.556 37.950 38.460 0.076 0.000 1.214 289 Y HN -0.129 nan 8.280 nan 0.000 0.526 290 S N -0.941 114.812 115.700 0.087 0.000 2.624 290 S HA 0.132 4.602 4.470 0.000 0.000 0.263 290 S C 1.331 175.941 174.600 0.015 0.000 1.287 290 S CA -0.044 58.189 58.200 0.054 0.000 0.990 290 S CB 1.469 64.679 63.200 0.017 0.000 0.950 290 S HN 0.187 nan 8.310 nan 0.000 0.561 291 S N 0.491 116.144 115.700 -0.078 0.000 2.383 291 S HA -0.080 4.390 4.470 0.000 0.000 0.227 291 S C 1.964 176.527 174.600 -0.062 0.000 1.026 291 S CA 1.021 59.094 58.200 -0.212 0.000 0.981 291 S CB -0.705 62.139 63.200 -0.594 0.000 0.818 291 S HN 0.574 nan 8.310 nan 0.000 0.472 292 V N 1.880 121.769 119.914 -0.041 0.000 2.332 292 V HA -0.140 3.980 4.120 0.000 0.000 0.248 292 V C 2.104 178.195 176.094 -0.004 0.000 1.055 292 V CA 1.499 63.793 62.300 -0.010 0.000 1.038 292 V CB -0.408 31.410 31.823 -0.008 0.000 0.651 292 V HN 0.324 nan 8.190 nan 0.000 0.450 293 K N 0.160 120.551 120.400 -0.015 0.000 2.374 293 K HA 0.173 4.493 4.320 0.000 0.000 0.196 293 K C 0.352 176.949 176.600 -0.004 0.000 1.023 293 K CA 0.142 56.412 56.287 -0.028 0.000 1.103 293 K CB 0.075 32.528 32.500 -0.079 0.000 0.848 293 K HN 0.480 nan 8.250 nan 0.000 0.528 294 N N 0.994 119.724 118.700 0.050 0.000 2.642 294 N HA 0.132 4.872 4.740 0.000 0.000 0.308 294 N C -2.383 173.269 175.510 0.236 0.000 1.914 294 N CA -1.031 52.100 53.050 0.135 0.000 0.893 294 N CB 1.505 40.087 38.487 0.159 0.000 1.322 294 N HN -0.077 nan 8.380 nan 0.000 0.490 295 P HA -0.008 nan 4.420 nan 0.000 0.217 295 P C 1.405 178.854 177.300 0.249 0.000 1.151 295 P CA 0.851 64.062 63.100 0.184 0.000 0.828 295 P CB 0.478 32.226 31.700 0.081 0.000 0.788 296 A N -0.709 122.230 122.820 0.197 0.000 1.873 296 A HA -0.178 4.142 4.320 0.000 0.000 0.215 296 A C 2.146 179.945 177.584 0.359 0.000 1.186 296 A CA 1.347 53.510 52.037 0.210 0.000 0.616 296 A CB -1.865 17.199 19.000 0.107 0.000 0.823 296 A HN 0.158 nan 8.150 nan 0.000 0.442 297 F N 0.019 120.109 119.950 0.233 0.000 2.134 297 F HA -0.190 4.337 4.527 0.000 0.000 0.299 297 F C 2.202 178.267 175.800 0.441 0.000 1.097 297 F CA 2.360 60.556 58.000 0.327 0.000 1.264 297 F CB -0.464 38.663 39.000 0.212 0.000 1.001 297 F HN 0.453 nan 8.300 nan 0.000 0.479 298 H N -0.646 118.645 119.070 0.369 0.000 2.290 298 H HA -0.236 4.320 4.556 0.000 0.000 0.298 298 H C 2.097 177.512 175.328 0.146 0.000 1.087 298 H CA 2.556 58.745 56.048 0.235 0.000 1.291 298 H CB -0.894 29.030 29.762 0.270 0.000 1.369 298 H HN 0.381 nan 8.280 nan 0.000 0.492 299 F N -0.505 119.528 119.950 0.140 0.000 2.069 299 F HA -0.248 4.279 4.527 0.000 0.000 0.298 299 F C 2.312 178.129 175.800 0.028 0.000 1.113 299 F CA 2.021 60.055 58.000 0.056 0.000 1.214 299 F CB -0.723 38.344 39.000 0.111 0.000 0.978 299 F HN 0.380 nan 8.300 nan 0.000 0.474 300 W N 1.343 122.661 121.300 0.030 0.000 2.333 300 W HA -0.089 4.571 4.660 0.000 0.000 0.316 300 W C 2.377 178.755 176.519 -0.234 0.000 1.215 300 W CA 2.484 59.789 57.345 -0.067 0.000 1.278 300 W CB -1.104 28.378 29.460 0.038 0.000 1.154 300 W HN 0.080 nan 8.180 nan 0.000 0.486 301 G N -0.442 108.099 108.800 -0.433 0.000 2.418 301 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 301 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 301 G C 1.362 175.916 174.900 -0.576 0.000 1.158 301 G CA 1.216 45.864 45.100 -0.753 0.000 0.771 301 G HN 0.365 nan 8.290 nan 0.000 0.545 302 Q N -0.714 118.801 119.800 -0.474 0.000 2.245 302 Q HA 0.167 4.507 4.340 0.000 0.000 0.201 302 Q C 2.276 178.037 176.000 -0.398 0.000 0.955 302 Q CA 0.427 55.994 55.803 -0.393 0.000 0.870 302 Q CB -0.160 28.327 28.738 -0.418 0.000 0.945 302 Q HN 0.447 nan 8.270 nan 0.000 0.461 303 L N -0.640 120.271 121.223 -0.520 0.000 2.023 303 L HA -0.107 4.233 4.340 0.000 0.000 0.205 303 L C 1.871 178.513 176.870 -0.379 0.000 1.073 303 L CA 2.091 56.654 54.840 -0.462 0.000 0.745 303 L CB -1.003 40.693 42.059 -0.606 0.000 0.900 303 L HN 0.160 nan 8.230 nan 0.000 0.435 304 T N 0.408 114.662 114.554 -0.499 0.000 2.607 304 T HA -0.281 4.069 4.350 0.000 0.000 0.267 304 T C 1.949 176.371 174.700 -0.463 0.000 1.049 304 T CA 1.781 63.568 62.100 -0.522 0.000 1.162 304 T CB -0.997 67.416 68.868 -0.758 0.000 0.863 304 T HN 0.542 nan 8.240 nan 0.000 0.424 305 A N 1.363 123.904 122.820 -0.466 0.000 1.915 305 A HA -0.167 4.153 4.320 0.000 0.000 0.220 305 A C 2.305 179.727 177.584 -0.270 0.000 1.198 305 A CA 2.087 53.896 52.037 -0.380 0.000 0.647 305 A CB -1.035 17.788 19.000 -0.295 0.000 0.825 305 A HN 0.436 nan 8.150 nan 0.000 0.456 306 L N -0.900 120.188 121.223 -0.225 0.000 2.027 306 L HA -0.102 4.238 4.340 0.000 0.000 0.206 306 L C 2.118 178.890 176.870 -0.163 0.000 1.074 306 L CA 1.597 56.342 54.840 -0.158 0.000 0.745 306 L CB -0.462 41.521 42.059 -0.127 0.000 0.898 306 L HN 0.266 nan 8.230 nan 0.000 0.433 307 L N -0.523 120.589 121.223 -0.184 0.000 2.129 307 L HA -0.201 4.139 4.340 0.000 0.000 0.212 307 L C 2.188 178.971 176.870 -0.145 0.000 1.087 307 L CA 1.298 56.041 54.840 -0.162 0.000 0.757 307 L CB -1.535 40.435 42.059 -0.147 0.000 0.896 307 L HN 0.313 nan 8.230 nan 0.000 0.434 308 L N -0.870 120.235 121.223 -0.196 0.000 2.627 308 L HA 0.035 4.375 4.340 0.000 0.000 0.233 308 L C 1.079 177.844 176.870 -0.175 0.000 1.144 308 L CA 0.571 55.291 54.840 -0.200 0.000 0.892 308 L CB -1.056 40.817 42.059 -0.310 0.000 1.039 308 L HN 0.342 nan 8.230 nan 0.000 0.442 309 R N -1.405 119.002 120.500 -0.155 0.000 3.701 309 R HA -0.133 4.207 4.340 0.000 0.000 0.350 309 R C 0.494 176.736 176.300 -0.097 0.000 1.134 309 R CA 0.698 56.724 56.100 -0.122 0.000 0.884 309 R CB -1.906 28.325 30.300 -0.114 0.000 1.505 309 R HN 0.284 nan 8.270 nan 0.000 0.500 310 S N -0.533 115.109 115.700 -0.097 0.000 2.562 310 S HA 0.149 4.619 4.470 0.000 0.000 0.281 310 S C 1.581 176.173 174.600 -0.012 0.000 1.333 310 S CA 0.503 58.693 58.200 -0.017 0.000 1.052 310 S CB 0.999 64.233 63.200 0.056 0.000 0.884 310 S HN 0.326 nan 8.310 nan 0.000 0.506 311 T N 3.338 117.895 114.554 0.006 0.000 3.040 311 T HA 0.159 4.509 4.350 0.000 0.000 0.252 311 T C 1.783 176.470 174.700 -0.023 0.000 1.064 311 T CA -0.112 61.978 62.100 -0.016 0.000 1.110 311 T CB -0.122 68.733 68.868 -0.021 0.000 0.921 311 T HN 0.617 nan 8.240 nan 0.000 0.480 312 R N 1.745 122.227 120.500 -0.030 0.000 2.097 312 R HA -0.003 4.337 4.340 0.000 0.000 0.236 312 R C 2.943 179.214 176.300 -0.048 0.000 1.135 312 R CA 1.676 57.728 56.100 -0.080 0.000 0.934 312 R CB -0.856 29.303 30.300 -0.236 0.000 0.846 312 R HN 0.463 nan 8.270 nan 0.000 0.431 313 A N 1.179 123.983 122.820 -0.026 0.000 1.986 313 A HA -0.239 4.081 4.320 0.000 0.000 0.220 313 A C 2.094 179.654 177.584 -0.040 0.000 1.171 313 A CA 1.597 53.605 52.037 -0.047 0.000 0.640 313 A CB -0.635 18.324 19.000 -0.068 0.000 0.811 313 A HN 0.326 nan 8.150 nan 0.000 0.451 314 R N -0.435 120.047 120.500 -0.029 0.000 2.190 314 R HA -0.234 4.106 4.340 0.000 0.000 0.255 314 R C 0.567 176.866 176.300 -0.002 0.000 1.143 314 R CA 2.129 58.219 56.100 -0.017 0.000 0.965 314 R CB -0.216 30.073 30.300 -0.018 0.000 0.889 314 R HN 0.523 nan 8.270 nan 0.000 0.448 315 N N -0.620 118.080 118.700 -0.001 0.000 2.234 315 N HA 0.155 4.895 4.740 0.000 0.000 0.227 315 N C -0.924 174.606 175.510 0.033 0.000 1.151 315 N CA 0.366 53.425 53.050 0.014 0.000 0.865 315 N CB 1.216 39.707 38.487 0.007 0.000 1.066 315 N HN 0.229 nan 8.380 nan 0.000 0.515 316 A N 1.442 124.281 122.820 0.032 0.000 2.407 316 A HA 0.229 4.549 4.320 0.000 0.000 0.248 316 A C 0.869 178.521 177.584 0.114 0.000 1.082 316 A CA -0.498 51.584 52.037 0.074 0.000 0.785 316 A CB 0.428 19.438 19.000 0.016 0.000 1.020 316 A HN 0.302 nan 8.150 nan 0.000 0.489 317 R N 2.419 123.023 120.500 0.173 0.000 2.537 317 R HA 0.093 4.433 4.340 0.000 0.000 0.280 317 R C -0.367 176.067 176.300 0.223 0.000 1.058 317 R CA 0.002 56.204 56.100 0.171 0.000 1.057 317 R CB 0.372 30.763 30.300 0.152 0.000 0.973 317 R HN 0.778 nan 8.270 nan 0.000 0.438 318 Q N 4.847 124.765 119.800 0.196 0.000 2.337 318 Q HA 0.271 4.611 4.340 0.000 0.000 0.255 318 Q C -2.112 174.024 176.000 0.226 0.000 0.997 318 Q CA -1.971 53.980 55.803 0.247 0.000 0.925 318 Q CB 1.070 29.913 28.738 0.175 0.000 1.212 318 Q HN 0.469 nan 8.270 nan 0.000 0.436 319 P HA 0.083 nan 4.420 nan 0.000 0.272 319 P C -1.163 176.234 177.300 0.161 0.000 1.254 319 P CA -0.138 63.071 63.100 0.181 0.000 0.795 319 P CB 0.639 32.443 31.700 0.173 0.000 1.022 320 D N -0.258 120.194 120.400 0.087 0.000 2.269 320 D HA 0.230 4.870 4.640 0.000 0.000 0.244 320 D C -0.428 175.842 176.300 -0.049 0.000 0.992 320 D CA 0.010 54.048 54.000 0.064 0.000 0.894 320 D CB 0.397 41.234 40.800 0.062 0.000 1.248 320 D HN 0.357 nan 8.370 nan 0.000 0.468 321 D N 0.257 120.593 120.400 -0.106 0.000 2.775 321 D HA -0.145 4.495 4.640 0.000 0.000 0.235 321 D C -0.155 176.004 176.300 -0.234 0.000 1.120 321 D CA 0.621 54.534 54.000 -0.144 0.000 0.708 321 D CB -1.417 39.342 40.800 -0.067 0.000 1.084 321 D HN 0.473 nan 8.370 nan 0.000 0.434 322 I N -3.545 116.741 120.570 -0.474 0.000 3.042 322 I HA 0.472 4.642 4.170 0.000 0.000 0.310 322 I C 0.017 175.722 176.117 -0.687 0.000 1.117 322 I CA -1.175 59.825 61.300 -0.500 0.000 1.003 322 I CB 1.735 39.456 38.000 -0.465 0.000 1.228 322 I HN -0.273 nan 8.210 nan 0.000 0.443 323 E N 2.808 122.768 120.200 -0.400 0.000 1.802 323 E HA 0.155 4.505 4.350 0.000 0.000 0.265 323 E C -0.401 176.071 176.600 -0.213 0.000 1.168 323 E CA -0.180 56.067 56.400 -0.255 0.000 1.033 323 E CB -0.173 29.470 29.700 -0.096 0.000 1.095 323 E HN 0.589 nan 8.360 nan 0.000 0.436 324 Y N 1.358 121.560 120.300 -0.164 0.000 2.102 324 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 324 Y C 3.031 178.974 175.900 0.073 0.000 1.178 324 Y CA 1.619 59.588 58.100 -0.219 0.000 1.146 324 Y CB -0.551 37.811 38.460 -0.165 0.000 0.968 324 Y HN 0.489 nan 8.280 nan 0.000 0.504 325 T N -3.391 111.320 114.554 0.262 0.000 2.652 325 T HA -0.253 4.097 4.350 0.000 0.000 0.267 325 T C 2.083 176.922 174.700 0.231 0.000 1.039 325 T CA 1.555 63.800 62.100 0.242 0.000 1.153 325 T CB -1.000 67.970 68.868 0.170 0.000 0.863 325 T HN 0.262 nan 8.240 nan 0.000 0.428 326 S N 0.492 116.294 115.700 0.170 0.000 2.368 326 S HA 0.001 4.471 4.470 0.000 0.000 0.225 326 S C 1.990 176.720 174.600 0.216 0.000 1.030 326 S CA 0.700 58.998 58.200 0.164 0.000 0.999 326 S CB -0.577 62.683 63.200 0.100 0.000 0.844 326 S HN 0.298 nan 8.310 nan 0.000 0.459 327 L N 1.238 122.604 121.223 0.238 0.000 2.017 327 L HA -0.044 4.296 4.340 0.000 0.000 0.208 327 L C 2.827 180.001 176.870 0.507 0.000 1.073 327 L CA 2.110 57.175 54.840 0.373 0.000 0.745 327 L CB -2.004 40.302 42.059 0.412 0.000 0.894 327 L HN 0.363 nan 8.230 nan 0.000 0.432 328 T N -1.893 112.985 114.554 0.541 0.000 2.746 328 T HA -0.207 4.143 4.350 0.000 0.000 0.267 328 T C 2.030 176.991 174.700 0.435 0.000 1.039 328 T CA 2.098 64.530 62.100 0.554 0.000 1.142 328 T CB -0.097 69.173 68.868 0.670 0.000 0.866 328 T HN 0.481 nan 8.240 nan 0.000 0.444 329 T N 0.213 114.987 114.554 0.367 0.000 2.867 329 T HA 0.102 4.452 4.350 0.000 0.000 0.268 329 T C 2.090 176.914 174.700 0.207 0.000 1.057 329 T CA 1.640 63.918 62.100 0.296 0.000 1.136 329 T CB -0.664 68.380 68.868 0.292 0.000 0.874 329 T HN 0.421 nan 8.240 nan 0.000 0.466 330 A N 1.172 124.144 122.820 0.254 0.000 1.845 330 A HA 0.214 4.534 4.320 0.000 0.000 0.215 330 A C 2.764 180.569 177.584 0.370 0.000 1.195 330 A CA 1.866 54.076 52.037 0.289 0.000 0.616 330 A CB -1.668 17.541 19.000 0.348 0.000 0.832 330 A HN 0.624 nan 8.150 nan 0.000 0.443 331 G N -0.476 108.551 108.800 0.379 0.000 2.475 331 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 331 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 331 G C 1.580 176.506 174.900 0.043 0.000 1.125 331 G CA 1.030 46.200 45.100 0.117 0.000 0.755 331 G HN 0.420 nan 8.290 nan 0.000 0.565 332 L N -0.620 120.663 121.223 0.101 0.000 2.017 332 L HA -0.015 4.325 4.340 0.000 0.000 0.208 332 L C 2.764 179.644 176.870 0.016 0.000 1.073 332 L CA 0.966 55.821 54.840 0.025 0.000 0.745 332 L CB -0.254 41.854 42.059 0.081 0.000 0.894 332 L HN 0.268 nan 8.230 nan 0.000 0.432 333 L N -0.958 120.304 121.223 0.065 0.000 2.013 333 L HA -0.316 4.024 4.340 0.000 0.000 0.212 333 L C 2.416 179.265 176.870 -0.035 0.000 1.073 333 L CA 1.882 56.770 54.840 0.081 0.000 0.753 333 L CB -0.890 41.211 42.059 0.070 0.000 0.890 333 L HN 0.269 nan 8.230 nan 0.000 0.432 334 Y N 0.113 120.290 120.300 -0.205 0.000 2.145 334 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 334 Y C 2.415 177.898 175.900 -0.696 0.000 1.145 334 Y CA 1.340 59.053 58.100 -0.645 0.000 1.148 334 Y CB -0.995 37.236 38.460 -0.382 0.000 0.981 334 Y HN 0.261 nan 8.280 nan 0.000 0.507 335 A N -0.780 121.794 122.820 -0.409 0.000 1.902 335 A HA -0.260 4.060 4.320 0.000 0.000 0.217 335 A C 2.315 179.621 177.584 -0.462 0.000 1.181 335 A CA 1.572 53.340 52.037 -0.448 0.000 0.623 335 A CB -1.684 17.157 19.000 -0.265 0.000 0.818 335 A HN 0.668 nan 8.150 nan 0.000 0.443 336 Y N 0.353 120.301 120.300 -0.587 0.000 2.224 336 Y HA -0.138 4.412 4.550 0.000 0.000 0.289 336 Y C 2.583 177.984 175.900 -0.832 0.000 1.146 336 Y CA 1.254 58.876 58.100 -0.796 0.000 1.182 336 Y CB -0.143 38.029 38.460 -0.480 0.000 0.983 336 Y HN 0.351 nan 8.280 nan 0.000 0.524 337 A N -0.830 121.363 122.820 -1.046 0.000 1.897 337 A HA -0.118 4.202 4.320 0.000 0.000 0.215 337 A C 2.197 179.267 177.584 -0.857 0.000 1.181 337 A CA 1.691 52.818 52.037 -1.516 0.000 0.620 337 A CB -1.117 16.706 19.000 -1.961 0.000 0.821 337 A HN 0.310 nan 8.150 nan 0.000 0.443 338 V N -0.176 119.304 119.914 -0.723 0.000 2.548 338 V HA -0.109 4.011 4.120 0.000 0.000 0.249 338 V C 2.699 178.562 176.094 -0.384 0.000 1.055 338 V CA 1.772 63.766 62.300 -0.510 0.000 1.065 338 V CB -1.149 30.325 31.823 -0.580 0.000 0.681 338 V HN 0.601 nan 8.190 nan 0.000 0.462 339 G N -0.646 107.896 108.800 -0.430 0.000 2.395 339 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 339 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 339 G C 0.885 175.636 174.900 -0.249 0.000 1.177 339 G CA 0.475 45.421 45.100 -0.257 0.000 0.794 339 G HN 0.507 nan 8.290 nan 0.000 0.532 340 S N 0.402 115.832 115.700 -0.450 0.000 2.586 340 S HA 0.466 4.936 4.470 0.000 0.000 0.274 340 S C 0.190 174.671 174.600 -0.199 0.000 1.281 340 S CA 0.287 58.288 58.200 -0.331 0.000 1.035 340 S CB 1.195 64.063 63.200 -0.553 0.000 0.962 340 S HN 1.467 nan 8.310 nan 0.000 0.512 341 S N 0.457 116.092 115.700 -0.109 0.000 3.177 341 S HA -0.040 4.430 4.470 0.000 0.000 0.853 341 S C -0.149 174.422 174.600 -0.048 0.000 1.035 341 S CA -0.388 57.777 58.200 -0.058 0.000 1.238 341 S CB -1.628 61.550 63.200 -0.037 0.000 0.919 341 S HN 1.519 nan 8.310 nan 0.000 0.291 342 A N 3.284 126.083 122.820 -0.034 0.000 2.296 342 A HA 0.561 4.881 4.320 0.000 0.000 0.264 342 A C 1.099 178.674 177.584 -0.015 0.000 1.097 342 A CA 0.096 52.116 52.037 -0.029 0.000 0.811 342 A CB 0.184 19.169 19.000 -0.024 0.000 1.072 342 A HN 0.898 nan 8.150 nan 0.000 0.495 343 D N -0.417 119.975 120.400 -0.013 0.000 2.178 343 D HA 0.030 4.670 4.640 0.000 0.000 0.217 343 D C -0.107 176.193 176.300 0.001 0.000 0.992 343 D CA 0.683 54.682 54.000 -0.001 0.000 0.895 343 D CB -0.176 40.622 40.800 -0.004 0.000 1.031 343 D HN 0.319 nan 8.370 nan 0.000 0.453 344 L N 0.597 121.818 121.223 -0.003 0.000 3.389 344 L HA -0.190 4.150 4.340 0.000 0.000 0.644 344 L C -0.630 176.242 176.870 0.003 0.000 1.039 344 L CA 0.170 55.010 54.840 -0.000 0.000 1.211 344 L CB -1.887 40.172 42.059 -0.000 0.000 1.459 344 L HN 0.222 nan 8.230 nan 0.000 0.785 345 A N 3.968 126.788 122.820 -0.001 0.000 2.515 345 A HA 0.601 4.921 4.320 0.000 0.000 0.298 345 A C -0.124 177.452 177.584 -0.015 0.000 1.059 345 A CA -0.576 51.459 52.037 -0.004 0.000 0.698 345 A CB 1.833 20.831 19.000 -0.004 0.000 1.289 345 A HN 0.557 nan 8.150 nan 0.000 0.404 346 Q N 0.377 120.165 119.800 -0.020 0.000 2.337 346 Q HA 0.182 4.522 4.340 0.000 0.000 0.270 346 Q C 0.066 176.022 176.000 -0.074 0.000 1.002 346 Q CA -0.048 55.739 55.803 -0.026 0.000 0.888 346 Q CB 0.637 29.358 28.738 -0.028 0.000 1.222 346 Q HN 0.741 nan 8.270 nan 0.000 0.400 347 Q N 2.554 122.298 119.800 -0.094 0.000 2.511 347 Q HA 0.179 4.519 4.340 0.000 0.000 0.236 347 Q C -0.400 175.267 176.000 -0.554 0.000 0.893 347 Q CA 0.786 56.394 55.803 -0.325 0.000 0.947 347 Q CB 0.702 29.227 28.738 -0.355 0.000 1.110 347 Q HN 0.495 nan 8.270 nan 0.000 0.591 348 F N 0.315 120.254 119.950 -0.018 0.000 2.579 348 F HA 0.510 5.037 4.527 0.000 0.000 0.324 348 F C 0.311 176.095 175.800 -0.027 0.000 1.058 348 F CA -1.119 56.869 58.000 -0.020 0.000 0.944 348 F CB 1.638 40.628 39.000 -0.016 0.000 1.245 348 F HN 0.039 nan 8.300 nan 0.000 0.477 349 C N -1.064 118.332 119.300 0.159 0.000 3.285 349 C HA 0.862 5.322 4.460 0.000 0.000 0.320 349 C C -0.457 174.566 174.990 0.055 0.000 1.411 349 C CA -0.890 58.168 59.018 0.067 0.000 1.429 349 C CB 1.375 29.119 27.740 0.006 0.000 1.812 349 C HN 0.629 nan 8.230 nan 0.000 0.454 350 V N 1.611 121.538 119.914 0.023 0.000 2.759 350 V HA 0.619 4.739 4.120 0.000 0.000 0.342 350 V C 1.365 177.461 176.094 0.002 0.000 1.228 350 V CA 0.573 62.881 62.300 0.013 0.000 1.302 350 V CB -0.476 31.351 31.823 0.007 0.000 1.496 350 V HN 2.087 nan 8.190 nan 0.000 0.628 351 G N 1.508 110.307 108.800 -0.002 0.000 2.148 351 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 351 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 351 G C -0.132 174.752 174.900 -0.027 0.000 0.981 351 G CA 0.472 45.565 45.100 -0.012 0.000 0.670 351 G HN 0.748 nan 8.290 nan 0.000 0.528 352 D N 0.135 120.515 120.400 -0.033 0.000 2.346 352 D HA 0.488 5.128 4.640 0.000 0.000 0.255 352 D C 0.454 176.712 176.300 -0.070 0.000 1.276 352 D CA -0.640 53.332 54.000 -0.047 0.000 0.941 352 D CB 0.124 40.908 40.800 -0.027 0.000 1.199 352 D HN 0.233 nan 8.370 nan 0.000 0.537 353 N N 1.857 120.481 118.700 -0.128 0.000 2.431 353 N HA 0.431 5.171 4.740 0.000 0.000 0.289 353 N C -0.544 174.860 175.510 -0.177 0.000 1.277 353 N CA -0.609 52.332 53.050 -0.183 0.000 0.972 353 N CB 0.638 38.929 38.487 -0.326 0.000 1.143 353 N HN 0.184 nan 8.380 nan 0.000 0.578 354 K N 0.614 120.896 120.400 -0.197 0.000 2.687 354 K HA 0.190 4.510 4.320 0.000 0.000 0.249 354 K C -1.617 174.929 176.600 -0.090 0.000 0.994 354 K CA -0.264 55.952 56.287 -0.118 0.000 0.913 354 K CB 0.286 32.759 32.500 -0.045 0.000 1.202 354 K HN 0.581 nan 8.250 nan 0.000 0.460 355 Y N 1.492 121.791 120.300 -0.001 0.000 2.411 355 Y HA -0.048 4.502 4.550 0.000 0.000 0.333 355 Y C 1.971 177.870 175.900 -0.002 0.000 1.186 355 Y CA 0.294 58.392 58.100 -0.003 0.000 1.381 355 Y CB 1.579 40.038 38.460 -0.002 0.000 1.273 355 Y HN 0.648 nan 8.280 nan 0.000 0.546 356 T N 2.201 116.871 114.554 0.193 0.000 3.009 356 T HA 0.098 4.448 4.350 0.000 0.000 0.258 356 T C -0.908 173.829 174.700 0.061 0.000 1.063 356 T CA -0.158 61.998 62.100 0.095 0.000 1.139 356 T CB -0.606 68.302 68.868 0.067 0.000 0.890 356 T HN 0.521 nan 8.240 nan 0.000 0.471 366 T N 0.613 115.201 114.554 0.058 0.000 3.087 366 T HA 0.279 4.629 4.350 0.000 0.000 0.237 366 T C 1.144 175.898 174.700 0.089 0.000 0.990 366 T CA 0.794 62.927 62.100 0.055 0.000 1.160 366 T CB -0.240 68.647 68.868 0.032 0.000 0.923 366 T HN 0.297 nan 8.240 nan 0.000 0.442 367 N N 2.267 121.030 118.700 0.104 0.000 2.421 367 N HA 0.275 5.016 4.740 0.000 0.000 0.201 367 N C 0.145 175.877 175.510 0.370 0.000 1.198 367 N CA 0.082 53.230 53.050 0.165 0.000 0.838 367 N CB 0.034 38.577 38.487 0.093 0.000 1.011 367 N HN 0.532 nan 8.380 nan 0.000 0.463 368 A N 2.376 125.353 122.820 0.260 0.000 2.488 368 A HA 0.234 4.554 4.320 0.000 0.000 0.249 368 A C -1.831 175.842 177.584 0.148 0.000 1.083 368 A CA -0.866 51.285 52.037 0.191 0.000 0.768 368 A CB -0.006 19.036 19.000 0.070 0.000 1.017 368 A HN 0.054 nan 8.150 nan 0.000 0.496 369 P HA 0.233 nan 4.420 nan 0.000 0.270 369 P C -2.600 174.155 177.300 -0.908 0.000 1.223 369 P CA -1.088 61.365 63.100 -1.079 0.000 0.785 369 P CB -0.513 30.655 31.700 -0.888 0.000 0.923 370 P HA -0.046 nan 4.420 nan 0.000 0.268 370 P C 1.422 178.418 177.300 -0.508 0.000 1.208 370 P CA -0.013 62.551 63.100 -0.893 0.000 0.777 370 P CB 0.221 31.137 31.700 -1.306 0.000 0.875 371 Q N 0.994 120.646 119.800 -0.247 0.000 1.998 371 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 371 Q C 1.027 177.036 176.000 0.015 0.000 1.002 371 Q CA 2.117 57.866 55.803 -0.090 0.000 0.858 371 Q CB -1.069 27.639 28.738 -0.051 0.000 0.932 371 Q HN 0.540 nan 8.270 nan 0.000 0.416 372 G N -0.195 108.665 108.800 0.099 0.000 3.356 372 G HA2 0.466 4.426 3.960 0.000 0.000 0.178 372 G HA3 0.466 4.426 3.960 0.000 0.000 0.178 372 G C 0.126 175.282 174.900 0.428 0.000 1.175 372 G CA -0.644 44.574 45.100 0.197 0.000 0.840 372 G HN 0.176 nan 8.290 nan 0.000 0.658 373 R N 0.045 120.764 120.500 0.364 0.000 2.659 373 R HA 0.231 4.571 4.340 0.000 0.000 0.418 373 R C -1.019 175.631 176.300 0.583 0.000 1.076 373 R CA -0.223 56.125 56.100 0.414 0.000 1.093 373 R CB 0.740 31.151 30.300 0.185 0.000 1.400 373 R HN 0.486 nan 8.270 nan 0.000 0.583 374 D N -0.251 120.451 120.400 0.503 0.000 2.264 374 D HA 0.050 4.690 4.640 0.000 0.000 0.250 374 D C 1.443 177.916 176.300 0.287 0.000 1.113 374 D CA -0.337 53.862 54.000 0.331 0.000 0.871 374 D CB 1.567 42.471 40.800 0.175 0.000 1.167 374 D HN -0.192 nan 8.370 nan 0.000 0.447 375 V N 3.331 123.154 119.914 -0.151 0.000 2.332 375 V HA -0.238 3.882 4.120 0.000 0.000 0.248 375 V C 2.316 178.271 176.094 -0.230 0.000 1.055 375 V CA 1.432 63.328 62.300 -0.674 0.000 1.038 375 V CB -0.769 30.465 31.823 -0.981 0.000 0.651 375 V HN 0.615 nan 8.190 nan 0.000 0.450 376 V N -0.333 119.520 119.914 -0.102 0.000 2.407 376 V HA -0.214 3.906 4.120 0.000 0.000 0.248 376 V C 2.599 178.715 176.094 0.037 0.000 1.055 376 V CA 1.908 64.189 62.300 -0.031 0.000 1.049 376 V CB -0.672 31.137 31.823 -0.023 0.000 0.662 376 V HN 0.555 nan 8.190 nan 0.000 0.455 377 E N -0.941 119.292 120.200 0.055 0.000 2.072 377 E HA -0.223 4.127 4.350 0.000 0.000 0.191 377 E C 2.066 178.678 176.600 0.021 0.000 0.985 377 E CA 1.640 58.045 56.400 0.007 0.000 0.801 377 E CB -0.157 29.509 29.700 -0.056 0.000 0.750 377 E HN 0.773 nan 8.360 nan 0.000 0.452 378 W N 0.930 122.302 121.300 0.120 0.000 2.409 378 W HA -0.017 4.643 4.660 0.000 0.000 0.299 378 W C 2.261 178.967 176.519 0.312 0.000 1.203 378 W CA 0.274 57.765 57.345 0.243 0.000 1.298 378 W CB -0.508 29.142 29.460 0.315 0.000 1.127 378 W HN 0.028 nan 8.180 nan 0.000 0.528 379 L N -0.088 121.331 121.223 0.328 0.000 2.042 379 L HA -0.168 4.172 4.340 0.000 0.000 0.210 379 L C 2.670 179.706 176.870 0.276 0.000 1.076 379 L CA 1.679 56.672 54.840 0.254 0.000 0.749 379 L CB -1.345 40.763 42.059 0.081 0.000 0.893 379 L HN 0.143 nan 8.230 nan 0.000 0.432 380 G N -1.248 107.676 108.800 0.206 0.000 2.418 380 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 380 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 380 G C 1.282 176.303 174.900 0.203 0.000 1.158 380 G CA 0.536 45.730 45.100 0.157 0.000 0.771 380 G HN 0.516 nan 8.290 nan 0.000 0.545 381 W N 0.358 121.705 121.300 0.078 0.000 2.363 381 W HA 0.054 4.714 4.660 0.000 0.000 0.296 381 W C 1.988 178.633 176.519 0.210 0.000 1.212 381 W CA 0.987 58.382 57.345 0.082 0.000 1.260 381 W CB -0.250 29.198 29.460 -0.020 0.000 1.131 381 W HN 0.109 nan 8.180 nan 0.000 0.530 382 F N 1.483 121.593 119.950 0.267 0.000 2.206 382 F HA -0.114 4.413 4.527 0.000 0.000 0.298 382 F C 2.325 178.107 175.800 -0.031 0.000 1.090 382 F CA 1.880 59.948 58.000 0.113 0.000 1.323 382 F CB -0.534 38.647 39.000 0.302 0.000 1.028 382 F HN -0.198 nan 8.300 nan 0.000 0.492 383 E N 0.184 120.415 120.200 0.052 0.000 2.023 383 E HA -0.243 4.107 4.350 0.000 0.000 0.196 383 E C 1.753 178.242 176.600 -0.185 0.000 1.003 383 E CA 1.614 57.974 56.400 -0.068 0.000 0.809 383 E CB -0.719 28.988 29.700 0.013 0.000 0.755 383 E HN 0.433 nan 8.360 nan 0.000 0.449 384 D N 0.540 120.834 120.400 -0.177 0.000 2.403 384 D HA -0.116 4.524 4.640 0.000 0.000 0.227 384 D C 0.719 176.808 176.300 -0.351 0.000 0.995 384 D CA 0.679 54.544 54.000 -0.225 0.000 0.928 384 D CB 0.073 40.763 40.800 -0.184 0.000 0.887 384 D HN 0.053 nan 8.370 nan 0.000 0.529 385 Q N 0.292 119.802 119.800 -0.483 0.000 2.201 385 Q HA 0.129 4.469 4.340 0.000 0.000 0.236 385 Q C -0.351 175.373 176.000 -0.460 0.000 0.857 385 Q CA -0.250 55.233 55.803 -0.534 0.000 1.025 385 Q CB -0.235 28.043 28.738 -0.766 0.000 1.124 385 Q HN 0.066 nan 8.270 nan 0.000 0.473 386 N N 1.508 119.995 118.700 -0.356 0.000 2.725 386 N HA -0.248 4.492 4.740 0.000 0.000 0.249 386 N C -0.802 174.497 175.510 -0.352 0.000 1.103 386 N CA 0.923 53.807 53.050 -0.276 0.000 0.707 386 N CB -0.563 37.810 38.487 -0.190 0.000 1.043 386 N HN 0.400 nan 8.380 nan 0.000 0.553 387 R N -2.103 118.043 120.500 -0.589 0.000 3.627 387 R HA -0.197 4.143 4.340 0.000 0.000 0.281 387 R C -0.440 175.496 176.300 -0.606 0.000 1.140 387 R CA 1.201 56.861 56.100 -0.734 0.000 0.761 387 R CB -1.542 28.647 30.300 -0.185 0.000 1.181 387 R HN 0.469 nan 8.270 nan 0.000 0.472 388 K N 0.620 120.623 120.400 -0.663 0.000 2.427 388 K HA 0.375 4.695 4.320 0.000 0.000 0.252 388 K C -2.466 174.123 176.600 -0.019 0.000 0.931 388 K CA -1.958 54.229 56.287 -0.168 0.000 0.793 388 K CB 2.871 35.321 32.500 -0.083 0.000 1.211 388 K HN -0.201 nan 8.250 nan 0.000 0.426 389 P HA -0.036 nan 4.420 nan 0.000 0.267 389 P C 0.004 177.410 177.300 0.177 0.000 1.209 389 P CA 0.022 63.347 63.100 0.374 0.000 0.763 389 P CB 0.069 31.971 31.700 0.337 0.000 0.816 390 T N 2.241 116.896 114.554 0.168 0.000 2.724 390 T HA 0.063 4.413 4.350 0.000 0.000 0.324 390 T C -1.188 173.557 174.700 0.074 0.000 1.071 390 T CA -0.997 61.166 62.100 0.106 0.000 1.061 390 T CB -0.776 68.212 68.868 0.200 0.000 0.990 390 T HN 0.309 nan 8.240 nan 0.000 0.543 391 P HA -0.118 nan 4.420 nan 0.000 0.217 391 P C 1.276 178.610 177.300 0.056 0.000 1.150 391 P CA 1.096 64.234 63.100 0.063 0.000 0.832 391 P CB 0.010 31.748 31.700 0.063 0.000 0.787 392 D N 0.307 120.751 120.400 0.073 0.000 2.117 392 D HA -0.129 4.511 4.640 0.000 0.000 0.197 392 D C 2.001 178.257 176.300 -0.074 0.000 0.987 392 D CA 1.458 55.509 54.000 0.085 0.000 0.829 392 D CB -0.230 40.699 40.800 0.216 0.000 0.961 392 D HN 0.178 nan 8.370 nan 0.000 0.460 393 M N -1.294 118.079 119.600 -0.378 0.000 2.349 393 M HA -0.025 4.455 4.480 0.000 0.000 0.266 393 M C 2.137 178.321 176.300 -0.194 0.000 1.076 393 M CA 0.833 55.709 55.300 -0.707 0.000 1.126 393 M CB -0.351 31.608 32.600 -1.068 0.000 1.392 393 M HN -0.136 nan 8.290 nan 0.000 0.440 394 M N 1.387 120.954 119.600 -0.055 0.000 2.175 394 M HA -0.107 4.373 4.480 0.000 0.000 0.264 394 M C 2.206 178.527 176.300 0.036 0.000 1.063 394 M CA 1.892 57.216 55.300 0.039 0.000 1.119 394 M CB -0.482 32.181 32.600 0.104 0.000 1.377 394 M HN 0.380 nan 8.290 nan 0.000 0.415 395 Q N -1.517 118.309 119.800 0.042 0.000 2.230 395 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 395 Q C 1.842 177.871 176.000 0.048 0.000 0.963 395 Q CA 1.558 57.391 55.803 0.050 0.000 0.866 395 Q CB -0.478 28.299 28.738 0.066 0.000 0.931 395 Q HN 0.680 nan 8.270 nan 0.000 0.452 396 Y N -0.382 119.887 120.300 -0.052 0.000 2.163 396 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 396 Y C 1.981 177.810 175.900 -0.118 0.000 1.136 396 Y CA 1.676 59.755 58.100 -0.035 0.000 1.147 396 Y CB -0.450 38.043 38.460 0.056 0.000 0.987 396 Y HN 0.166 nan 8.280 nan 0.000 0.509 397 A N 0.286 123.063 122.820 -0.073 0.000 1.933 397 A HA -0.204 4.116 4.320 0.000 0.000 0.218 397 A C 2.258 179.699 177.584 -0.238 0.000 1.175 397 A CA 1.878 53.706 52.037 -0.350 0.000 0.628 397 A CB -0.731 17.756 19.000 -0.854 0.000 0.814 397 A HN 0.532 nan 8.150 nan 0.000 0.444 398 K N -0.413 119.933 120.400 -0.091 0.000 1.973 398 K HA -0.155 4.165 4.320 0.000 0.000 0.212 398 K C 2.285 178.838 176.600 -0.079 0.000 1.047 398 K CA 1.474 57.750 56.287 -0.017 0.000 0.937 398 K CB -0.245 32.266 32.500 0.019 0.000 0.721 398 K HN 0.393 nan 8.250 nan 0.000 0.440 399 R N -0.087 120.339 120.500 -0.124 0.000 2.154 399 R HA -0.191 4.149 4.340 0.000 0.000 0.248 399 R C 2.288 178.467 176.300 -0.202 0.000 1.155 399 R CA 1.407 57.413 56.100 -0.157 0.000 0.979 399 R CB -0.380 29.805 30.300 -0.191 0.000 0.869 399 R HN 0.313 nan 8.270 nan 0.000 0.452 400 A N 0.493 123.145 122.820 -0.279 0.000 1.929 400 A HA -0.099 4.221 4.320 0.000 0.000 0.216 400 A C 2.275 179.770 177.584 -0.148 0.000 1.176 400 A CA 1.616 53.492 52.037 -0.268 0.000 0.628 400 A CB -0.268 18.531 19.000 -0.336 0.000 0.816 400 A HN 0.268 nan 8.150 nan 0.000 0.444 401 V N -1.844 118.013 119.914 -0.096 0.000 2.795 401 V HA 0.174 4.294 4.120 0.000 0.000 0.243 401 V C 1.359 177.439 176.094 -0.023 0.000 1.069 401 V CA 0.559 62.841 62.300 -0.031 0.000 1.089 401 V CB -1.361 30.490 31.823 0.047 0.000 0.756 401 V HN 0.566 nan 8.190 nan 0.000 0.471 402 M N 1.699 121.283 119.600 -0.027 0.000 2.245 402 M HA 0.327 4.807 4.480 0.000 0.000 0.312 402 M C 1.184 177.464 176.300 -0.033 0.000 1.070 402 M CA 1.126 56.412 55.300 -0.023 0.000 1.162 402 M CB -0.020 32.567 32.600 -0.022 0.000 1.448 402 M HN 0.880 nan 8.290 nan 0.000 0.446 403 S N -0.774 114.911 115.700 -0.026 0.000 3.146 403 S HA -0.162 4.308 4.470 0.000 0.000 0.285 403 S C -0.258 174.325 174.600 -0.028 0.000 1.293 403 S CA 0.964 59.147 58.200 -0.027 0.000 1.137 403 S CB -2.403 60.777 63.200 -0.033 0.000 1.357 403 S HN 0.732 nan 8.310 nan 0.000 0.678 404 L N 0.893 122.100 121.223 -0.026 0.000 2.426 404 L HA 0.610 4.950 4.340 0.000 0.000 0.271 404 L C 0.525 177.385 176.870 -0.016 0.000 1.169 404 L CA -0.001 54.826 54.840 -0.022 0.000 0.836 404 L CB 0.796 42.844 42.059 -0.018 0.000 1.112 404 L HN 0.344 nan 8.230 nan 0.000 0.465 405 Q N 0.918 120.709 119.800 -0.015 0.000 2.372 405 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 405 Q C -0.141 175.853 176.000 -0.010 0.000 1.078 405 Q CA -0.146 55.650 55.803 -0.012 0.000 0.806 405 Q CB 2.204 30.934 28.738 -0.014 0.000 1.332 405 Q HN 0.684 nan 8.270 nan 0.000 0.435 406 G N 2.665 111.461 108.800 -0.008 0.000 2.352 406 G HA2 -0.194 3.766 3.960 0.000 0.000 0.283 406 G HA3 -0.194 3.766 3.960 0.000 0.000 0.283 406 G C -0.769 174.129 174.900 -0.003 0.000 0.946 406 G CA 0.692 45.789 45.100 -0.006 0.000 1.317 406 G HN 0.411 nan 8.290 nan 0.000 0.478 407 L N -0.568 120.655 121.223 0.001 0.000 2.307 407 L HA 0.787 5.127 4.340 0.000 0.000 0.282 407 L C 0.810 177.687 176.870 0.011 0.000 1.051 407 L CA -1.382 53.462 54.840 0.007 0.000 0.804 407 L CB 0.750 42.816 42.059 0.011 0.000 1.197 407 L HN 0.300 nan 8.230 nan 0.000 0.431 408 R N 1.105 121.614 120.500 0.015 0.000 2.637 408 R HA 0.277 4.617 4.340 0.000 0.000 0.269 408 R C -0.266 176.050 176.300 0.026 0.000 1.089 408 R CA -0.789 55.321 56.100 0.017 0.000 1.177 408 R CB 0.434 30.744 30.300 0.017 0.000 1.091 408 R HN 0.668 nan 8.270 nan 0.000 0.540 409 E N 2.205 122.419 120.200 0.024 0.000 2.384 409 E HA -0.035 4.315 4.350 0.000 0.000 0.266 409 E C -0.026 176.599 176.600 0.042 0.000 1.012 409 E CA -0.344 56.074 56.400 0.029 0.000 0.901 409 E CB 0.482 30.195 29.700 0.022 0.000 0.967 409 E HN 0.380 nan 8.360 nan 0.000 0.435 410 K N -0.407 120.023 120.400 0.051 0.000 3.281 410 K HA -0.123 4.197 4.320 0.000 0.000 0.295 410 K C -0.302 176.350 176.600 0.087 0.000 1.233 410 K CA 1.261 57.589 56.287 0.067 0.000 0.866 410 K CB -2.258 30.279 32.500 0.061 0.000 1.265 410 K HN 0.940 nan 8.250 nan 0.000 0.482 411 T N -2.272 112.334 114.554 0.086 0.000 2.912 411 T HA 0.562 4.912 4.350 0.000 0.000 0.280 411 T C 1.825 176.600 174.700 0.126 0.000 0.989 411 T CA -0.355 61.801 62.100 0.094 0.000 0.995 411 T CB 1.231 70.137 68.868 0.064 0.000 1.077 411 T HN 0.112 nan 8.240 nan 0.000 0.531 412 I N -0.753 119.879 120.570 0.105 0.000 2.546 412 I HA 0.248 4.418 4.170 0.000 0.000 0.255 412 I C 2.301 178.486 176.117 0.115 0.000 1.163 412 I CA 1.157 62.516 61.300 0.098 0.000 1.457 412 I CB -1.137 36.822 38.000 -0.068 0.000 1.092 412 I HN 0.725 nan 8.210 nan 0.000 0.434 413 G N 1.006 109.847 108.800 0.067 0.000 2.446 413 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 413 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 413 G C 1.719 176.664 174.900 0.076 0.000 1.168 413 G CA 0.801 45.934 45.100 0.055 0.000 0.771 413 G HN 0.341 nan 8.290 nan 0.000 0.551 414 K N -0.196 120.252 120.400 0.080 0.000 2.057 414 K HA -0.125 4.195 4.320 0.000 0.000 0.207 414 K C 2.124 178.772 176.600 0.079 0.000 1.049 414 K CA 1.180 57.505 56.287 0.064 0.000 0.931 414 K CB -0.435 32.098 32.500 0.056 0.000 0.714 414 K HN 0.429 nan 8.250 nan 0.000 0.440 415 Y N 0.856 121.165 120.300 0.014 0.000 2.145 415 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 415 Y C 2.029 177.937 175.900 0.013 0.000 1.145 415 Y CA 2.062 60.166 58.100 0.007 0.000 1.148 415 Y CB -0.343 38.162 38.460 0.075 0.000 0.981 415 Y HN 0.112 nan 8.280 nan 0.000 0.507 416 A N 0.149 123.106 122.820 0.228 0.000 1.897 416 A HA -0.133 4.187 4.320 0.000 0.000 0.215 416 A C 2.262 179.937 177.584 0.151 0.000 1.181 416 A CA 1.648 53.832 52.037 0.246 0.000 0.620 416 A CB -0.680 18.487 19.000 0.278 0.000 0.821 416 A HN 0.508 nan 8.150 nan 0.000 0.443 417 K N -0.433 120.009 120.400 0.071 0.000 2.057 417 K HA -0.102 4.218 4.320 0.000 0.000 0.206 417 K C 2.296 178.880 176.600 -0.026 0.000 1.050 417 K CA 1.470 57.781 56.287 0.041 0.000 0.935 417 K CB -0.211 32.300 32.500 0.019 0.000 0.715 417 K HN 0.387 nan 8.250 nan 0.000 0.439 418 S N 0.379 116.019 115.700 -0.099 0.000 2.402 418 S HA -0.162 4.308 4.470 0.000 0.000 0.229 418 S C 1.825 176.265 174.600 -0.265 0.000 1.021 418 S CA 1.589 59.693 58.200 -0.160 0.000 0.974 418 S CB -0.193 62.904 63.200 -0.171 0.000 0.800 418 S HN 0.440 nan 8.310 nan 0.000 0.484 419 E N -0.183 119.749 120.200 -0.446 0.000 2.107 419 E HA 0.027 4.377 4.350 0.000 0.000 0.191 419 E C 1.044 177.299 176.600 -0.574 0.000 0.982 419 E CA 1.326 57.311 56.400 -0.692 0.000 0.809 419 E CB -0.177 28.819 29.700 -1.173 0.000 0.756 419 E HN 0.698 nan 8.360 nan 0.000 0.459 420 F N -1.000 118.899 119.950 -0.085 0.000 2.682 420 F HA 0.276 4.803 4.527 0.000 0.000 0.308 420 F C 0.209 175.987 175.800 -0.036 0.000 1.093 420 F CA -0.418 57.557 58.000 -0.040 0.000 1.244 420 F CB 0.991 39.978 39.000 -0.022 0.000 1.052 420 F HN -0.115 nan 8.300 nan 0.000 0.573 421 D N 1.008 121.460 120.400 0.086 0.000 2.468 421 D HA 0.147 4.787 4.640 0.000 0.000 0.272 421 D C -0.261 176.042 176.300 0.005 0.000 1.221 421 D CA -0.173 53.855 54.000 0.046 0.000 0.860 421 D CB 0.384 41.206 40.800 0.037 0.000 1.190 421 D HN -0.207 nan 8.370 nan 0.000 0.509 422 K N 0.000 120.400 120.400 0.000 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 422 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543