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 3pu0_1_A 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 DNKYTPDDST GGLTTNAPPQ 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 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 V N 1.051 120.964 119.914 -0.001 0.000 2.727 3 V HA 0.676 4.797 4.120 0.001 0.000 0.336 3 V C 0.084 176.177 176.094 -0.001 0.000 1.228 3 V CA -0.162 62.137 62.300 -0.001 0.000 1.270 3 V CB 0.533 32.355 31.823 -0.002 0.000 1.486 3 V HN 0.515 nan 8.190 nan 0.000 0.638 4 T N 0.430 114.984 114.554 -0.001 0.000 4.232 4 T HA 0.358 4.708 4.350 0.001 0.000 0.407 4 T C -1.245 173.455 174.700 -0.000 0.000 0.981 4 T CA -0.135 61.964 62.100 -0.000 0.000 1.020 4 T CB 0.709 69.577 68.868 -0.000 0.000 1.238 4 T HN 0.055 nan 8.240 nan 0.000 0.443 5 V N 5.470 125.384 119.914 0.000 0.000 2.815 5 V HA 0.891 5.012 4.120 0.001 0.000 0.314 5 V C -0.378 175.716 176.094 0.000 0.000 1.064 5 V CA -0.925 61.376 62.300 0.000 0.000 0.952 5 V CB 2.174 33.997 31.823 0.000 0.000 1.020 5 V HN 1.005 nan 8.190 nan 0.000 0.439 6 K N 1.233 121.634 120.400 0.001 0.000 2.523 6 K HA 0.704 5.025 4.320 0.001 0.000 0.257 6 K C -0.985 175.616 176.600 0.001 0.000 0.932 6 K CA -1.094 55.193 56.287 0.001 0.000 0.812 6 K CB 2.146 34.647 32.500 0.001 0.000 1.326 6 K HN 0.397 nan 8.250 nan 0.000 0.433 7 R N 2.998 123.498 120.500 0.001 0.000 2.404 7 R HA 0.064 4.405 4.340 0.001 0.000 0.315 7 R C 0.912 177.212 176.300 0.001 0.000 1.032 7 R CA -0.181 55.919 56.100 0.001 0.000 0.992 7 R CB -0.074 30.227 30.300 0.001 0.000 0.959 7 R HN 0.906 nan 8.270 nan 0.000 0.428 8 I N 2.651 123.222 120.570 0.001 0.000 3.528 8 I HA 0.047 4.218 4.170 0.001 0.000 0.298 8 I C 0.330 176.447 176.117 0.001 0.000 1.281 8 I CA 0.662 61.963 61.300 0.001 0.000 1.269 8 I CB 0.020 38.021 38.000 0.001 0.000 1.013 8 I HN 0.622 nan 8.210 nan 0.000 0.512 9 I N 1.884 122.455 120.570 0.001 0.000 3.718 9 I HA 0.060 4.230 4.170 0.001 0.000 0.297 9 I C 1.093 177.211 176.117 0.001 0.000 1.220 9 I CA 0.876 62.177 61.300 0.001 0.000 1.381 9 I CB 0.299 38.300 38.000 0.001 0.000 1.238 9 I HN 0.449 nan 8.210 nan 0.000 0.448 10 D N -1.560 118.840 120.400 0.001 0.000 2.535 10 D HA 0.075 4.715 4.640 0.001 0.000 0.229 10 D C 0.210 176.511 176.300 0.001 0.000 1.238 10 D CA -0.271 53.729 54.000 0.001 0.000 0.824 10 D CB -0.846 39.955 40.800 0.001 0.000 1.045 10 D HN 0.070 nan 8.370 nan 0.000 0.500 11 N N 1.205 119.905 118.700 0.001 0.000 2.696 11 N HA -0.171 4.570 4.740 0.001 0.000 0.271 11 N C -0.856 174.654 175.510 0.001 0.000 0.997 11 N CA 1.391 54.441 53.050 0.001 0.000 0.801 11 N CB -0.781 37.706 38.487 0.001 0.000 0.913 11 N HN 0.599 nan 8.380 nan 0.000 0.557 12 T N -3.028 111.527 114.554 0.001 0.000 2.932 12 T HA 0.622 4.973 4.350 0.001 0.000 0.289 12 T C 0.582 175.283 174.700 0.001 0.000 1.039 12 T CA -0.967 61.134 62.100 0.001 0.000 1.024 12 T CB 2.130 70.999 68.868 0.001 0.000 1.090 12 T HN 0.019 nan 8.240 nan 0.000 0.496 13 V N 1.857 121.771 119.914 0.000 0.000 2.614 13 V HA 0.477 4.597 4.120 0.001 0.000 0.291 13 V C 0.231 176.325 176.094 0.000 0.000 1.049 13 V CA -0.789 61.511 62.300 0.000 0.000 1.038 13 V CB 0.350 32.173 31.823 0.000 0.000 0.980 13 V HN 0.924 nan 8.190 nan 0.000 0.481 14 I N 3.631 124.201 120.570 0.000 0.000 2.569 14 I HA 0.550 4.721 4.170 0.001 0.000 0.296 14 I C -0.752 175.365 176.117 0.000 0.000 1.028 14 I CA -0.790 60.510 61.300 0.000 0.000 1.082 14 I CB 2.279 40.280 38.000 0.001 0.000 1.264 14 I HN 0.431 nan 8.210 nan 0.000 0.429 15 V N 7.351 127.265 119.914 0.000 0.000 2.235 15 V HA 0.293 4.414 4.120 0.001 0.000 0.266 15 V C -2.244 173.849 176.094 -0.000 0.000 1.055 15 V CA -1.481 60.819 62.300 -0.000 0.000 0.844 15 V CB 0.194 32.017 31.823 -0.000 0.000 1.097 15 V HN 0.630 nan 8.190 nan 0.000 0.453 16 P HA 0.039 nan 4.420 nan 0.000 0.253 16 P C -0.220 177.079 177.300 -0.001 0.000 1.170 16 P CA 0.729 63.828 63.100 -0.001 0.000 0.806 16 P CB 0.006 31.705 31.700 -0.001 0.000 0.775 17 K N 3.500 123.899 120.400 -0.001 0.000 2.444 17 K HA 0.856 5.177 4.320 0.001 0.000 0.252 17 K C -0.862 175.737 176.600 -0.002 0.000 0.993 17 K CA -1.252 55.034 56.287 -0.002 0.000 0.847 17 K CB 2.247 34.746 32.500 -0.001 0.000 1.340 17 K HN 0.289 nan 8.250 nan 0.000 0.446 18 L N -1.812 119.409 121.223 -0.002 0.000 2.506 18 L HA 0.581 4.922 4.340 0.001 0.000 0.257 18 L C -2.729 174.140 176.870 -0.002 0.000 0.964 18 L CA -2.061 52.778 54.840 -0.002 0.000 0.836 18 L CB 1.175 43.233 42.059 -0.003 0.000 1.384 18 L HN 0.471 nan 8.230 nan 0.000 0.410 19 P HA 0.142 nan 4.420 nan 0.000 0.263 19 P C -0.301 176.997 177.300 -0.002 0.000 1.162 19 P CA 0.330 63.429 63.100 -0.001 0.000 0.758 19 P CB 0.445 32.145 31.700 -0.001 0.000 0.773 20 A N 3.009 125.828 122.820 -0.002 0.000 2.388 20 A HA 0.345 4.665 4.320 0.001 0.000 0.257 20 A C 0.262 177.844 177.584 -0.003 0.000 1.095 20 A CA -0.198 51.838 52.037 -0.003 0.000 0.791 20 A CB 0.051 19.050 19.000 -0.002 0.000 1.029 20 A HN 0.598 nan 8.150 nan 0.000 0.489 21 N N 0.102 118.799 118.700 -0.004 0.000 2.314 21 N HA 0.539 5.279 4.740 0.001 0.000 0.304 21 N C 0.055 175.562 175.510 -0.005 0.000 1.073 21 N CA -0.384 52.663 53.050 -0.005 0.000 0.822 21 N CB 1.985 40.468 38.487 -0.007 0.000 1.280 21 N HN 0.781 nan 8.380 nan 0.000 0.489 22 E N 0.060 120.257 120.200 -0.005 0.000 3.722 22 E HA 0.159 4.510 4.350 0.001 0.000 0.276 22 E C -1.245 175.351 176.600 -0.007 0.000 0.942 22 E CA -0.029 56.369 56.400 -0.004 0.000 1.088 22 E CB -0.013 29.686 29.700 -0.002 0.000 2.828 22 E HN 0.711 nan 8.360 nan 0.000 0.539 23 D N 1.711 122.107 120.400 -0.006 0.000 7.152 23 D HA -0.152 4.488 4.640 0.001 0.000 0.171 23 D C -2.292 173.998 176.300 -0.016 0.000 1.168 23 D CA 0.066 54.060 54.000 -0.010 0.000 0.899 23 D CB -1.212 39.581 40.800 -0.011 0.000 1.500 23 D HN -0.029 nan 8.370 nan 0.000 0.850 24 P HA 0.120 nan 4.420 nan 0.000 0.271 24 P C 0.415 177.696 177.300 -0.032 0.000 1.244 24 P CA -0.561 62.532 63.100 -0.011 0.000 0.793 24 P CB 0.485 32.191 31.700 0.010 0.000 0.984 25 V N -2.134 117.748 119.914 -0.053 0.000 3.403 25 V HA 0.466 4.586 4.120 0.001 0.000 0.305 25 V C -0.026 176.018 176.094 -0.084 0.000 1.060 25 V CA -0.392 61.830 62.300 -0.131 0.000 1.053 25 V CB 0.292 31.943 31.823 -0.286 0.000 1.198 25 V HN 0.423 nan 8.190 nan 0.000 0.447 26 E N -0.440 119.669 120.200 -0.152 0.000 2.317 26 E HA 0.414 4.765 4.350 0.001 0.000 0.270 26 E C -1.938 174.619 176.600 -0.072 0.000 0.899 26 E CA -0.430 55.950 56.400 -0.033 0.000 0.814 26 E CB 1.683 31.373 29.700 -0.017 0.000 1.296 26 E HN 0.682 nan 8.360 nan 0.000 0.404 27 Y N 2.633 122.943 120.300 0.017 0.000 2.304 27 Y HA 0.108 4.659 4.550 0.001 0.000 0.327 27 Y C -1.207 174.727 175.900 0.056 0.000 1.209 27 Y CA -1.745 56.398 58.100 0.072 0.000 1.299 27 Y CB 0.059 38.582 38.460 0.105 0.000 1.249 27 Y HN 0.451 nan 8.280 nan 0.000 0.519 28 P HA -0.313 nan 4.420 nan 0.000 0.205 28 P C 1.315 178.620 177.300 0.008 0.000 1.181 28 P CA 2.437 65.515 63.100 -0.037 0.000 0.933 28 P CB -0.285 31.396 31.700 -0.031 0.000 0.775 29 A N 0.473 123.346 122.820 0.089 0.000 1.894 29 A HA -0.257 4.063 4.320 0.001 0.000 0.220 29 A C 1.500 179.274 177.584 0.316 0.000 1.237 29 A CA 2.646 54.879 52.037 0.327 0.000 0.660 29 A CB -2.080 17.303 19.000 0.638 0.000 0.835 29 A HN 0.210 nan 8.150 nan 0.000 0.461 30 D N -2.263 118.296 120.400 0.265 0.000 2.801 30 D HA 0.146 4.787 4.640 0.001 0.000 0.249 30 D C 0.392 176.821 176.300 0.215 0.000 1.273 30 D CA 0.867 54.988 54.000 0.201 0.000 0.953 30 D CB -0.294 40.600 40.800 0.157 0.000 1.134 30 D HN 0.729 nan 8.370 nan 0.000 0.449 31 Y N -1.912 118.402 120.300 0.023 0.000 2.449 31 Y HA 0.181 4.732 4.550 0.001 0.000 0.283 31 Y C 0.567 176.375 175.900 -0.154 0.000 1.079 31 Y CA -0.317 57.727 58.100 -0.094 0.000 1.099 31 Y CB -0.277 38.070 38.460 -0.189 0.000 1.354 31 Y HN -0.125 nan 8.280 nan 0.000 0.569 32 F N 2.114 122.097 119.950 0.056 0.000 2.802 32 F HA 0.241 4.769 4.527 0.001 0.000 0.302 32 F C 2.217 177.965 175.800 -0.085 0.000 1.211 32 F CA 0.817 58.763 58.000 -0.090 0.000 1.431 32 F CB -0.108 38.934 39.000 0.070 0.000 1.114 32 F HN 0.107 nan 8.300 nan 0.000 0.567 33 R N -0.201 120.321 120.500 0.035 0.000 2.254 33 R HA 0.020 4.361 4.340 0.001 0.000 0.195 33 R C 1.608 177.861 176.300 -0.078 0.000 0.957 33 R CA 0.477 56.586 56.100 0.014 0.000 1.024 33 R CB 0.276 30.599 30.300 0.038 0.000 0.952 33 R HN 0.199 nan 8.270 nan 0.000 0.484 34 K N -0.109 120.161 120.400 -0.217 0.000 2.558 34 K HA 0.080 4.401 4.320 0.001 0.000 0.191 34 K C 0.857 177.296 176.600 -0.268 0.000 1.085 34 K CA 0.366 56.495 56.287 -0.263 0.000 1.163 34 K CB -0.453 31.820 32.500 -0.378 0.000 1.559 34 K HN -0.069 nan 8.250 nan 0.000 0.466 35 S N 0.547 115.991 115.700 -0.427 0.000 2.596 35 S HA 0.042 4.513 4.470 0.001 0.000 0.260 35 S C 0.330 174.820 174.600 -0.184 0.000 1.336 35 S CA 0.208 58.228 58.200 -0.301 0.000 0.993 35 S CB 0.642 63.637 63.200 -0.341 0.000 0.923 35 S HN 0.300 nan 8.310 nan 0.000 0.567 36 K N 0.667 121.037 120.400 -0.050 0.000 2.706 36 K HA 0.287 4.607 4.320 0.001 0.000 0.203 36 K C -1.033 175.625 176.600 0.097 0.000 1.102 36 K CA -0.210 56.142 56.287 0.109 0.000 1.058 36 K CB 0.289 32.836 32.500 0.078 0.000 0.779 36 K HN 0.768 nan 8.250 nan 0.000 0.483 37 E N -0.127 120.080 120.200 0.013 0.000 2.375 37 E HA 0.229 4.579 4.350 0.001 0.000 0.280 37 E C -0.891 175.634 176.600 -0.126 0.000 0.972 37 E CA -1.153 55.224 56.400 -0.038 0.000 0.782 37 E CB 0.982 30.653 29.700 -0.050 0.000 1.229 37 E HN 0.095 nan 8.360 nan 0.000 0.439 38 I N -0.731 119.712 120.570 -0.212 0.000 2.291 38 I HA 0.400 4.570 4.170 0.001 0.000 0.292 38 I C -2.469 173.496 176.117 -0.254 0.000 1.064 38 I CA -2.305 58.822 61.300 -0.290 0.000 1.269 38 I CB 0.777 38.461 38.000 -0.528 0.000 1.418 38 I HN 0.231 nan 8.210 nan 0.000 0.485 39 P HA 0.149 nan 4.420 nan 0.000 0.279 39 P C -0.695 176.296 177.300 -0.515 0.000 1.318 39 P CA -0.072 62.805 63.100 -0.371 0.000 0.819 39 P CB 1.189 32.620 31.700 -0.448 0.000 0.927 40 L N 5.868 126.907 121.223 -0.306 0.000 2.302 40 L HA 0.256 4.597 4.340 0.001 0.000 0.285 40 L C -0.406 176.381 176.870 -0.138 0.000 1.090 40 L CA -0.998 53.726 54.840 -0.195 0.000 0.866 40 L CB -0.012 42.044 42.059 -0.005 0.000 1.244 40 L HN 0.285 nan 8.230 nan 0.000 0.435 41 Y N 5.354 125.657 120.300 0.006 0.000 2.573 41 Y HA 0.182 4.732 4.550 0.001 0.000 0.346 41 Y C 0.680 176.567 175.900 -0.023 0.000 1.198 41 Y CA -0.647 57.444 58.100 -0.016 0.000 1.627 41 Y CB -0.504 37.944 38.460 -0.020 0.000 1.457 41 Y HN 0.349 nan 8.280 nan 0.000 0.483 42 I N 4.234 124.857 120.570 0.089 0.000 2.256 42 I HA 0.084 4.255 4.170 0.001 0.000 0.294 42 I C 0.238 176.325 176.117 -0.051 0.000 1.127 42 I CA -0.357 60.946 61.300 0.005 0.000 1.247 42 I CB 0.002 37.980 38.000 -0.038 0.000 1.460 42 I HN 0.552 nan 8.210 nan 0.000 0.511 43 N N 3.671 122.348 118.700 -0.038 0.000 2.188 43 N HA -0.031 4.710 4.740 0.001 0.000 0.253 43 N C 0.359 175.795 175.510 -0.124 0.000 1.260 43 N CA 0.340 53.344 53.050 -0.078 0.000 0.915 43 N CB -0.390 38.049 38.487 -0.080 0.000 0.976 43 N HN 0.435 nan 8.380 nan 0.000 0.424 44 T N 0.857 115.336 114.554 -0.125 0.000 2.294 44 T HA -0.118 4.233 4.350 0.001 0.000 0.612 44 T C -0.410 174.200 174.700 -0.151 0.000 0.952 44 T CA 0.647 62.664 62.100 -0.138 0.000 3.783 44 T CB -1.373 67.388 68.868 -0.177 0.000 1.025 44 T HN 0.359 nan 8.240 nan 0.000 0.240 45 T N 5.353 119.817 114.554 -0.150 0.000 2.929 45 T HA 0.355 4.706 4.350 0.001 0.000 0.331 45 T C 0.695 175.334 174.700 -0.102 0.000 1.120 45 T CA -1.024 60.974 62.100 -0.171 0.000 0.973 45 T CB 1.084 69.812 68.868 -0.232 0.000 1.036 45 T HN 0.248 nan 8.240 nan 0.000 0.502 46 K N 1.532 121.894 120.400 -0.062 0.000 4.447 46 K HA 0.556 4.877 4.320 0.001 0.000 0.186 46 K C 0.591 177.188 176.600 -0.005 0.000 1.136 46 K CA -0.560 55.719 56.287 -0.013 0.000 1.893 46 K CB -0.317 32.209 32.500 0.043 0.000 2.651 46 K HN 0.395 nan 8.250 nan 0.000 0.552 47 S N 0.152 115.865 115.700 0.022 0.000 2.521 47 S HA 0.317 4.787 4.470 0.001 0.000 0.295 47 S C 0.490 175.084 174.600 -0.011 0.000 1.098 47 S CA -0.610 57.589 58.200 -0.002 0.000 0.999 47 S CB 0.895 64.088 63.200 -0.013 0.000 1.034 47 S HN 0.316 nan 8.310 nan 0.000 0.483 48 L N 4.870 126.089 121.223 -0.007 0.000 2.005 48 L HA 0.090 4.430 4.340 0.001 0.000 0.207 48 L C 2.243 179.067 176.870 -0.076 0.000 1.072 48 L CA 2.200 57.041 54.840 0.001 0.000 0.744 48 L CB -1.319 40.766 42.059 0.043 0.000 0.895 48 L HN 0.746 nan 8.230 nan 0.000 0.433 49 S N -0.245 115.407 115.700 -0.080 0.000 2.383 49 S HA -0.191 4.280 4.470 0.001 0.000 0.229 49 S C 1.560 176.034 174.600 -0.209 0.000 1.030 49 S CA 1.371 59.496 58.200 -0.125 0.000 1.002 49 S CB -0.509 62.637 63.200 -0.090 0.000 0.829 49 S HN 0.536 nan 8.310 nan 0.000 0.467 50 D N 1.386 121.659 120.400 -0.212 0.000 2.097 50 D HA -0.029 4.612 4.640 0.001 0.000 0.195 50 D C 1.883 177.815 176.300 -0.613 0.000 0.989 50 D CA 0.835 54.602 54.000 -0.388 0.000 0.827 50 D CB -0.306 40.367 40.800 -0.210 0.000 0.966 50 D HN 0.267 nan 8.370 nan 0.000 0.456 51 L N 0.146 121.204 121.223 -0.275 0.000 2.027 51 L HA -0.099 4.241 4.340 0.001 0.000 0.206 51 L C 2.527 179.192 176.870 -0.342 0.000 1.074 51 L CA 0.940 55.708 54.840 -0.121 0.000 0.745 51 L CB -0.374 41.707 42.059 0.037 0.000 0.898 51 L HN -0.018 nan 8.230 nan 0.000 0.433 52 R N 0.260 120.457 120.500 -0.506 0.000 2.153 52 R HA -0.216 4.124 4.340 0.001 0.000 0.252 52 R C 2.060 178.157 176.300 -0.338 0.000 1.158 52 R CA 1.793 57.523 56.100 -0.616 0.000 0.975 52 R CB -0.506 29.554 30.300 -0.400 0.000 0.871 52 R HN 0.457 nan 8.270 nan 0.000 0.450 53 G N -0.514 108.093 108.800 -0.322 0.000 2.424 53 G HA2 -0.242 3.718 3.960 0.001 0.000 0.214 53 G HA3 -0.242 3.718 3.960 0.001 0.000 0.214 53 G C 0.879 175.701 174.900 -0.131 0.000 1.202 53 G CA 0.584 45.541 45.100 -0.238 0.000 0.793 53 G HN 0.316 nan 8.290 nan 0.000 0.534 54 Y N 1.194 121.437 120.300 -0.094 0.000 2.181 54 Y HA -0.205 4.345 4.550 0.001 0.000 0.284 54 Y C 3.055 178.865 175.900 -0.150 0.000 1.179 54 Y CA 1.228 59.230 58.100 -0.163 0.000 1.179 54 Y CB -0.960 37.330 38.460 -0.285 0.000 0.973 54 Y HN 0.185 nan 8.280 nan 0.000 0.519 55 V N -3.525 116.414 119.914 0.042 0.000 2.575 55 V HA -0.136 3.984 4.120 0.001 0.000 0.242 55 V C 2.003 178.116 176.094 0.032 0.000 1.045 55 V CA 0.943 63.267 62.300 0.040 0.000 1.065 55 V CB -1.521 30.349 31.823 0.078 0.000 0.717 55 V HN 0.263 nan 8.190 nan 0.000 0.467 56 Y N 1.694 121.940 120.300 -0.089 0.000 2.102 56 Y HA -0.328 4.222 4.550 0.001 0.000 0.280 56 Y C 2.687 178.569 175.900 -0.031 0.000 1.178 56 Y CA 2.831 60.891 58.100 -0.067 0.000 1.146 56 Y CB -0.322 38.092 38.460 -0.076 0.000 0.968 56 Y HN 0.312 nan 8.280 nan 0.000 0.504 57 Q N -0.489 119.424 119.800 0.187 0.000 1.994 57 Q HA 0.029 4.370 4.340 0.001 0.000 0.198 57 Q C 2.621 178.630 176.000 0.015 0.000 0.976 57 Q CA 1.677 57.542 55.803 0.104 0.000 0.828 57 Q CB -1.056 27.755 28.738 0.122 0.000 0.894 57 Q HN 0.578 nan 8.270 nan 0.000 0.432 58 G N 0.581 109.396 108.800 0.026 0.000 2.550 58 G HA2 -0.298 3.662 3.960 0.001 0.000 0.222 58 G HA3 -0.298 3.662 3.960 0.001 0.000 0.222 58 G C 1.296 176.207 174.900 0.018 0.000 1.113 58 G CA 1.096 46.203 45.100 0.013 0.000 0.748 58 G HN 0.273 nan 8.290 nan 0.000 0.585 59 L N -0.157 121.060 121.223 -0.011 0.000 1.973 59 L HA 0.042 4.383 4.340 0.001 0.000 0.208 59 L C 1.304 178.130 176.870 -0.072 0.000 1.073 59 L CA 0.824 55.648 54.840 -0.027 0.000 0.746 59 L CB -0.303 41.706 42.059 -0.083 0.000 0.891 59 L HN 0.098 nan 8.230 nan 0.000 0.433 60 K N 1.617 121.937 120.400 -0.134 0.000 1.895 60 K HA -0.009 4.312 4.320 0.001 0.000 0.229 60 K C -0.204 176.378 176.600 -0.029 0.000 1.161 60 K CA 0.447 56.678 56.287 -0.094 0.000 1.288 60 K CB -0.652 31.789 32.500 -0.099 0.000 0.962 60 K HN 0.453 nan 8.250 nan 0.000 0.326 61 S N -1.167 114.526 115.700 -0.011 0.000 2.643 61 S HA 0.066 4.536 4.470 0.001 0.000 0.278 61 S C -0.101 174.514 174.600 0.025 0.000 0.842 61 S CA -0.755 57.453 58.200 0.013 0.000 1.149 61 S CB -0.333 62.876 63.200 0.015 0.000 1.437 61 S HN 0.447 nan 8.310 nan 0.000 0.448 62 G N 1.158 109.977 108.800 0.033 0.000 4.178 62 G HA2 0.537 4.498 3.960 0.001 0.000 0.287 62 G HA3 0.537 4.498 3.960 0.001 0.000 0.287 62 G C -0.348 174.580 174.900 0.047 0.000 1.293 62 G CA 0.060 45.184 45.100 0.040 0.000 1.393 62 G HN 1.515 nan 8.290 nan 0.000 0.623 63 N N -1.522 117.213 118.700 0.059 0.000 3.126 63 N HA 0.388 5.129 4.740 0.001 0.000 0.233 63 N C -1.893 173.666 175.510 0.082 0.000 1.069 63 N CA -0.725 52.367 53.050 0.070 0.000 1.071 63 N CB 1.621 40.134 38.487 0.044 0.000 1.683 63 N HN 0.251 nan 8.380 nan 0.000 0.586 64 V N 0.284 120.273 119.914 0.124 0.000 2.903 64 V HA 0.640 4.760 4.120 0.001 0.000 0.289 64 V C -0.965 175.217 176.094 0.147 0.000 1.355 64 V CA -0.564 61.803 62.300 0.111 0.000 0.953 64 V CB 1.900 33.819 31.823 0.161 0.000 1.102 64 V HN 1.005 nan 8.190 nan 0.000 0.435 65 S N 5.303 121.071 115.700 0.112 0.000 2.488 65 S HA 0.157 4.628 4.470 0.001 0.000 0.278 65 S C 1.127 175.787 174.600 0.100 0.000 1.259 65 S CA 0.330 58.624 58.200 0.157 0.000 1.061 65 S CB 0.557 63.932 63.200 0.292 0.000 0.910 65 S HN 1.026 nan 8.310 nan 0.000 0.491 66 I N 6.569 127.153 120.570 0.023 0.000 2.185 66 I HA -0.211 3.959 4.170 0.001 0.000 0.246 66 I C 1.409 177.442 176.117 -0.139 0.000 1.088 66 I CA 1.826 63.009 61.300 -0.195 0.000 1.347 66 I CB -0.377 37.520 38.000 -0.173 0.000 1.041 66 I HN 0.823 nan 8.210 nan 0.000 0.415 67 I N -0.086 120.454 120.570 -0.051 0.000 2.700 67 I HA -0.254 3.916 4.170 0.001 0.000 0.261 67 I C 2.216 178.266 176.117 -0.112 0.000 1.219 67 I CA 1.406 62.658 61.300 -0.079 0.000 1.463 67 I CB -0.982 36.961 38.000 -0.096 0.000 1.092 67 I HN 0.304 nan 8.210 nan 0.000 0.452 68 H N -0.601 118.438 119.070 -0.053 0.000 2.294 68 H HA -0.057 4.500 4.556 0.001 0.000 0.306 68 H C 2.389 177.729 175.328 0.019 0.000 1.065 68 H CA 1.868 57.915 56.048 -0.003 0.000 1.343 68 H CB -0.387 29.386 29.762 0.019 0.000 1.396 68 H HN 0.142 nan 8.280 nan 0.000 0.506 69 V N 1.176 121.134 119.914 0.073 0.000 2.380 69 V HA -0.331 3.789 4.120 0.001 0.000 0.251 69 V C 1.529 177.613 176.094 -0.017 0.000 1.063 69 V CA 2.319 64.608 62.300 -0.018 0.000 1.055 69 V CB -0.462 31.140 31.823 -0.368 0.000 0.657 69 V HN 0.504 nan 8.190 nan 0.000 0.455 70 N N 0.329 119.002 118.700 -0.045 0.000 2.018 70 N HA -0.182 4.558 4.740 0.001 0.000 0.196 70 N C 1.974 177.510 175.510 0.044 0.000 1.043 70 N CA 1.985 55.045 53.050 0.016 0.000 0.856 70 N CB -0.358 38.136 38.487 0.012 0.000 1.042 70 N HN 0.560 nan 8.380 nan 0.000 0.423 71 S N 0.483 116.202 115.700 0.031 0.000 2.383 71 S HA -0.178 4.292 4.470 0.001 0.000 0.229 71 S C 1.711 176.395 174.600 0.140 0.000 1.030 71 S CA 0.830 59.048 58.200 0.030 0.000 1.002 71 S CB -0.595 62.586 63.200 -0.032 0.000 0.829 71 S HN 0.453 nan 8.310 nan 0.000 0.467 72 Y N 2.024 122.339 120.300 0.024 0.000 2.145 72 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 72 Y C 2.029 177.947 175.900 0.029 0.000 1.145 72 Y CA 1.128 59.246 58.100 0.030 0.000 1.148 72 Y CB -0.243 38.232 38.460 0.025 0.000 0.981 72 Y HN 0.132 nan 8.280 nan 0.000 0.507 73 L N -0.681 120.444 121.223 -0.163 0.000 1.989 73 L HA -0.290 4.050 4.340 0.001 0.000 0.211 73 L C 2.438 179.277 176.870 -0.053 0.000 1.071 73 L CA 1.744 56.425 54.840 -0.264 0.000 0.749 73 L CB -1.014 40.954 42.059 -0.152 0.000 0.890 73 L HN 0.327 nan 8.230 nan 0.000 0.431 74 Y N 1.038 121.257 120.300 -0.136 0.000 2.139 74 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 74 Y C 2.240 178.051 175.900 -0.149 0.000 1.179 74 Y CA 1.381 59.303 58.100 -0.297 0.000 1.161 74 Y CB -0.966 37.252 38.460 -0.403 0.000 0.970 74 Y HN 0.135 nan 8.280 nan 0.000 0.511 75 G N -0.390 108.546 108.800 0.227 0.000 2.679 75 G HA2 -0.352 3.609 3.960 0.001 0.000 0.217 75 G HA3 -0.352 3.609 3.960 0.001 0.000 0.217 75 G C 1.874 176.860 174.900 0.145 0.000 1.267 75 G CA 1.795 47.020 45.100 0.209 0.000 0.799 75 G HN 0.635 nan 8.290 nan 0.000 0.606 76 A N -0.188 122.674 122.820 0.071 0.000 2.019 76 A HA 0.232 4.553 4.320 0.001 0.000 0.219 76 A C 1.618 179.218 177.584 0.028 0.000 1.164 76 A CA 0.705 52.770 52.037 0.046 0.000 0.644 76 A CB -0.250 18.712 19.000 -0.063 0.000 0.805 76 A HN 0.362 nan 8.150 nan 0.000 0.449 77 L N -0.315 120.904 121.223 -0.008 0.000 2.657 77 L HA 0.301 4.641 4.340 0.001 0.000 0.239 77 L C -0.179 176.706 176.870 0.026 0.000 1.215 77 L CA -0.119 54.719 54.840 -0.005 0.000 1.161 77 L CB 0.250 42.284 42.059 -0.041 0.000 1.436 77 L HN 0.104 nan 8.230 nan 0.000 0.414 78 K N 0.066 120.474 120.400 0.014 0.000 2.706 78 K HA 0.059 4.380 4.320 0.001 0.000 0.203 78 K C -0.099 176.502 176.600 0.002 0.000 1.102 78 K CA -0.349 55.934 56.287 -0.008 0.000 1.058 78 K CB 0.415 32.925 32.500 0.016 0.000 0.779 78 K HN 0.303 nan 8.250 nan 0.000 0.483 79 D N 1.682 122.090 120.400 0.014 0.000 2.552 79 D HA -0.133 4.508 4.640 0.001 0.000 0.274 79 D C 0.770 177.040 176.300 -0.050 0.000 1.406 79 D CA 0.126 54.149 54.000 0.038 0.000 1.311 79 D CB 0.148 41.020 40.800 0.120 0.000 1.146 79 D HN 0.067 nan 8.370 nan 0.000 0.541 80 I N 1.415 121.977 120.570 -0.014 0.000 2.623 80 I HA -0.252 3.918 4.170 0.001 0.000 0.261 80 I C 1.147 177.271 176.117 0.012 0.000 1.204 80 I CA 0.610 61.899 61.300 -0.018 0.000 1.444 80 I CB -0.460 37.555 38.000 0.024 0.000 1.094 80 I HN 0.212 nan 8.210 nan 0.000 0.451 81 R N 1.520 122.058 120.500 0.063 0.000 3.924 81 R HA 0.147 4.488 4.340 0.001 0.000 0.279 81 R C 0.379 176.707 176.300 0.046 0.000 0.562 81 R CA 0.795 56.981 56.100 0.143 0.000 1.007 81 R CB -1.236 29.329 30.300 0.442 0.000 0.920 81 R HN 0.404 nan 8.270 nan 0.000 0.332 82 G N 2.576 111.318 108.800 -0.097 0.000 1.974 82 G HA2 0.126 4.087 3.960 0.001 0.000 0.303 82 G HA3 0.126 4.087 3.960 0.001 0.000 0.303 82 G C -1.163 173.602 174.900 -0.226 0.000 2.080 82 G CA -0.980 43.775 45.100 -0.576 0.000 0.896 82 G HN 0.203 nan 8.290 nan 0.000 0.514 83 K N 2.060 122.419 120.400 -0.068 0.000 2.257 83 K HA 0.336 4.657 4.320 0.001 0.000 0.270 83 K C 0.737 177.494 176.600 0.262 0.000 1.098 83 K CA -0.509 55.845 56.287 0.112 0.000 0.943 83 K CB 1.287 33.839 32.500 0.087 0.000 1.316 83 K HN 0.460 nan 8.250 nan 0.000 0.447 84 L N 4.803 126.212 121.223 0.311 0.000 2.737 84 L HA -0.055 4.286 4.340 0.001 0.000 0.288 84 L C 0.460 177.414 176.870 0.139 0.000 1.185 84 L CA 0.134 55.146 54.840 0.287 0.000 1.127 84 L CB -0.071 42.162 42.059 0.291 0.000 1.432 84 L HN 0.725 nan 8.230 nan 0.000 0.449 85 D N 3.017 123.477 120.400 0.099 0.000 2.490 85 D HA -0.016 4.625 4.640 0.001 0.000 0.255 85 D C 0.321 176.620 176.300 -0.002 0.000 1.248 85 D CA 0.242 54.269 54.000 0.044 0.000 0.887 85 D CB 0.478 41.300 40.800 0.036 0.000 0.978 85 D HN 0.508 nan 8.370 nan 0.000 0.491 86 K N -1.008 119.390 120.400 -0.002 0.000 1.833 86 K HA 0.188 4.509 4.320 0.001 0.000 0.253 86 K C -0.997 175.609 176.600 0.010 0.000 0.656 86 K CA -0.734 55.535 56.287 -0.029 0.000 0.463 86 K CB 0.847 33.282 32.500 -0.107 0.000 1.873 86 K HN -0.149 nan 8.250 nan 0.000 0.599 87 D N -1.334 119.066 120.400 0.001 0.000 2.712 87 D HA 0.481 5.122 4.640 0.001 0.000 0.252 87 D C -1.508 174.877 176.300 0.141 0.000 1.123 87 D CA 0.033 54.074 54.000 0.069 0.000 1.109 87 D CB 1.432 42.263 40.800 0.050 0.000 1.313 87 D HN 0.278 nan 8.370 nan 0.000 0.629 88 W N 0.952 122.226 121.300 -0.043 0.000 3.105 88 W HA 0.279 4.939 4.660 0.001 0.000 0.295 88 W C -1.399 175.084 176.519 -0.061 0.000 1.099 88 W CA -0.583 56.721 57.345 -0.068 0.000 1.184 88 W CB -0.128 29.291 29.460 -0.068 0.000 0.909 88 W HN 0.102 nan 8.180 nan 0.000 0.315 89 S N 1.186 117.026 115.700 0.234 0.000 2.837 89 S HA 0.850 5.321 4.470 0.001 0.000 0.314 89 S C -0.622 173.989 174.600 0.019 0.000 1.098 89 S CA -0.621 57.614 58.200 0.058 0.000 0.903 89 S CB 2.214 65.426 63.200 0.021 0.000 1.310 89 S HN 0.382 nan 8.310 nan 0.000 0.581 90 S N -0.427 115.236 115.700 -0.061 0.000 2.462 90 S HA 0.275 4.746 4.470 0.001 0.000 0.334 90 S C -1.008 173.542 174.600 -0.082 0.000 0.733 90 S CA -0.552 57.561 58.200 -0.145 0.000 0.766 90 S CB -1.143 61.991 63.200 -0.109 0.000 1.105 90 S HN 0.850 nan 8.310 nan 0.000 0.505 91 F N 2.482 122.349 119.950 -0.138 0.000 2.840 91 F HA -0.205 4.322 4.527 0.001 0.000 0.310 91 F C 1.624 177.294 175.800 -0.216 0.000 0.688 91 F CA 1.386 59.245 58.000 -0.235 0.000 1.286 91 F CB -1.397 37.235 39.000 -0.613 0.000 1.612 91 F HN 1.530 nan 8.300 nan 0.000 0.335 92 G N -0.648 108.138 108.800 -0.024 0.000 2.376 92 G HA2 -0.261 3.700 3.960 0.001 0.000 0.208 92 G HA3 -0.261 3.700 3.960 0.001 0.000 0.208 92 G C 0.027 174.918 174.900 -0.015 0.000 1.032 92 G CA -0.307 44.789 45.100 -0.006 0.000 0.641 92 G HN 0.233 nan 8.290 nan 0.000 0.503 93 I N 3.519 124.063 120.570 -0.042 0.000 2.587 93 I HA 0.229 4.400 4.170 0.001 0.000 0.284 93 I C 0.362 176.469 176.117 -0.018 0.000 1.134 93 I CA -0.535 60.757 61.300 -0.014 0.000 1.410 93 I CB 0.413 38.418 38.000 0.008 0.000 1.392 93 I HN 0.197 nan 8.210 nan 0.000 0.545 94 N N 7.367 126.058 118.700 -0.016 0.000 2.493 94 N HA 0.436 5.176 4.740 0.001 0.000 0.275 94 N C 0.614 176.083 175.510 -0.069 0.000 1.186 94 N CA -0.270 52.766 53.050 -0.023 0.000 0.978 94 N CB 1.840 40.329 38.487 0.004 0.000 1.184 94 N HN 0.479 nan 8.380 nan 0.000 0.487 95 I N -1.478 119.038 120.570 -0.090 0.000 4.887 95 I HA 0.298 4.468 4.170 0.001 0.000 0.349 95 I C 0.634 176.744 176.117 -0.013 0.000 1.266 95 I CA -0.115 61.079 61.300 -0.176 0.000 1.376 95 I CB 0.954 38.573 38.000 -0.634 0.000 1.556 95 I HN 0.602 nan 8.210 nan 0.000 0.530 96 G N 1.225 110.075 108.800 0.083 0.000 2.340 96 G HA2 0.305 4.266 3.960 0.001 0.000 0.300 96 G HA3 0.305 4.266 3.960 0.001 0.000 0.300 96 G C -1.790 173.197 174.900 0.146 0.000 1.488 96 G CA -0.680 44.504 45.100 0.139 0.000 0.878 96 G HN -0.105 nan 8.290 nan 0.000 0.618 97 K N -0.462 120.009 120.400 0.118 0.000 2.246 97 K HA 0.846 5.167 4.320 0.001 0.000 0.239 97 K C 0.723 177.378 176.600 0.093 0.000 1.089 97 K CA -0.051 56.293 56.287 0.095 0.000 0.892 97 K CB 1.708 34.248 32.500 0.067 0.000 1.334 97 K HN 1.181 nan 8.250 nan 0.000 0.507 98 A N 0.311 123.171 122.820 0.068 0.000 2.565 98 A HA 0.333 4.654 4.320 0.001 0.000 0.237 98 A C 1.133 178.757 177.584 0.066 0.000 1.053 98 A CA 1.301 53.374 52.037 0.059 0.000 0.755 98 A CB -1.327 17.698 19.000 0.041 0.000 0.980 98 A HN 0.894 nan 8.150 nan 0.000 0.506 99 G N 1.578 110.421 108.800 0.072 0.000 2.674 99 G HA2 -0.314 3.647 3.960 0.001 0.000 0.236 99 G HA3 -0.314 3.647 3.960 0.001 0.000 0.236 99 G C 0.405 175.357 174.900 0.088 0.000 1.178 99 G CA 0.623 45.766 45.100 0.072 0.000 0.721 99 G HN 1.083 nan 8.290 nan 0.000 0.515 100 D N 1.740 122.195 120.400 0.092 0.000 3.041 100 D HA 0.110 4.750 4.640 0.001 0.000 0.207 100 D C 0.494 176.868 176.300 0.123 0.000 1.077 100 D CA 1.632 55.694 54.000 0.104 0.000 0.782 100 D CB 0.355 41.227 40.800 0.119 0.000 1.169 100 D HN 0.265 nan 8.370 nan 0.000 0.517 101 T N 2.619 117.235 114.554 0.104 0.000 2.895 101 T HA 0.692 5.042 4.350 0.001 0.000 0.283 101 T C 0.037 174.810 174.700 0.121 0.000 1.014 101 T CA -0.584 61.579 62.100 0.104 0.000 1.037 101 T CB 0.595 69.506 68.868 0.073 0.000 1.006 101 T HN 0.350 nan 8.240 nan 0.000 0.468 102 I N -0.293 120.365 120.570 0.147 0.000 2.842 102 I HA 0.792 4.963 4.170 0.001 0.000 0.297 102 I C -0.064 176.174 176.117 0.201 0.000 1.380 102 I CA -1.303 60.103 61.300 0.176 0.000 1.018 102 I CB 1.860 40.009 38.000 0.249 0.000 1.311 102 I HN 0.709 nan 8.210 nan 0.000 0.439 103 G N 2.574 111.430 108.800 0.093 0.000 2.601 103 G HA2 0.596 4.557 3.960 0.001 0.000 0.317 103 G HA3 0.596 4.557 3.960 0.001 0.000 0.317 103 G C 0.494 175.211 174.900 -0.304 0.000 1.246 103 G CA -0.943 44.087 45.100 -0.116 0.000 1.012 103 G HN 0.745 nan 8.290 nan 0.000 0.494 104 I N -0.964 119.096 120.570 -0.850 0.000 2.423 104 I HA -0.138 4.032 4.170 0.001 0.000 0.254 104 I C 1.256 176.927 176.117 -0.743 0.000 1.151 104 I CA 1.379 62.046 61.300 -1.055 0.000 1.421 104 I CB -0.121 37.080 38.000 -1.332 0.000 1.079 104 I HN 0.275 nan 8.210 nan 0.000 0.431 105 F N -0.068 119.691 119.950 -0.318 0.000 2.639 105 F HA 0.110 4.638 4.527 0.001 0.000 0.300 105 F C 0.908 176.609 175.800 -0.164 0.000 1.109 105 F CA -0.220 57.622 58.000 -0.264 0.000 1.335 105 F CB -0.037 38.722 39.000 -0.401 0.000 1.014 105 F HN -0.051 nan 8.300 nan 0.000 0.537 106 D N 1.388 121.779 120.400 -0.016 0.000 2.644 106 D HA 0.080 4.721 4.640 0.001 0.000 0.252 106 D C 0.203 176.469 176.300 -0.058 0.000 1.254 106 D CA 0.652 54.643 54.000 -0.014 0.000 0.884 106 D CB 0.116 40.916 40.800 -0.001 0.000 1.034 106 D HN 0.242 nan 8.370 nan 0.000 0.473 107 L N -0.833 120.355 121.223 -0.059 0.000 3.059 107 L HA 0.127 4.467 4.340 0.001 0.000 0.298 107 L C -0.115 176.695 176.870 -0.100 0.000 1.304 107 L CA -0.473 54.295 54.840 -0.120 0.000 0.855 107 L CB 0.799 42.738 42.059 -0.200 0.000 1.266 107 L HN -0.221 nan 8.230 nan 0.000 0.572 108 V N -0.710 119.178 119.914 -0.043 0.000 6.341 108 V HA -0.213 3.907 4.120 0.001 0.000 0.328 108 V C 0.537 176.616 176.094 -0.026 0.000 0.496 108 V CA 0.860 63.133 62.300 -0.043 0.000 0.895 108 V CB -1.664 30.107 31.823 -0.086 0.000 0.869 108 V HN 0.655 nan 8.190 nan 0.000 0.630 109 S N 3.459 119.173 115.700 0.024 0.000 2.499 109 S HA 0.754 5.224 4.470 0.001 0.000 0.275 109 S C -0.095 174.531 174.600 0.044 0.000 1.257 109 S CA -0.401 57.829 58.200 0.049 0.000 1.050 109 S CB 0.549 63.826 63.200 0.130 0.000 0.937 109 S HN 0.526 nan 8.310 nan 0.000 0.490 110 L N 3.439 124.698 121.223 0.060 0.000 2.219 110 L HA 0.731 5.071 4.340 0.001 0.000 0.259 110 L C -0.200 176.754 176.870 0.140 0.000 1.028 110 L CA -1.137 53.778 54.840 0.125 0.000 0.852 110 L CB 1.811 44.026 42.059 0.260 0.000 1.422 110 L HN 0.556 nan 8.230 nan 0.000 0.452 111 K N -0.658 119.810 120.400 0.112 0.000 2.495 111 K HA 0.870 5.191 4.320 0.001 0.000 0.268 111 K C -1.246 175.327 176.600 -0.046 0.000 1.008 111 K CA -0.042 56.260 56.287 0.024 0.000 0.882 111 K CB 2.709 35.182 32.500 -0.045 0.000 1.443 111 K HN 0.767 nan 8.250 nan 0.000 0.447 112 A N 1.001 123.768 122.820 -0.089 0.000 5.274 112 A HA 0.365 4.686 4.320 0.001 0.000 0.127 112 A C -1.206 176.308 177.584 -0.117 0.000 1.033 112 A CA -0.783 51.166 52.037 -0.147 0.000 1.722 112 A CB -0.343 18.487 19.000 -0.284 0.000 2.569 112 A HN 0.528 nan 8.150 nan 0.000 1.155 113 L N 0.922 122.070 121.223 -0.125 0.000 2.489 113 L HA 0.081 4.422 4.340 0.001 0.000 0.285 113 L C 0.146 176.965 176.870 -0.085 0.000 1.259 113 L CA 0.099 54.880 54.840 -0.099 0.000 0.828 113 L CB -0.002 42.000 42.059 -0.094 0.000 1.094 113 L HN 0.628 nan 8.230 nan 0.000 0.524 114 D N 0.332 120.688 120.400 -0.073 0.000 2.349 114 D HA 0.086 4.726 4.640 0.001 0.000 0.214 114 D C 0.899 177.159 176.300 -0.067 0.000 1.063 114 D CA 0.220 54.179 54.000 -0.068 0.000 0.847 114 D CB 0.366 41.132 40.800 -0.057 0.000 0.933 114 D HN 0.675 nan 8.370 nan 0.000 0.513 115 G N 1.280 110.040 108.800 -0.067 0.000 2.358 115 G HA2 0.414 4.374 3.960 0.001 0.000 0.273 115 G HA3 0.414 4.374 3.960 0.001 0.000 0.273 115 G C 0.198 175.048 174.900 -0.084 0.000 1.215 115 G CA -0.163 44.899 45.100 -0.062 0.000 0.910 115 G HN 0.049 nan 8.290 nan 0.000 0.467 116 V N 1.531 121.397 119.914 -0.081 0.000 2.925 116 V HA 0.664 4.784 4.120 0.001 0.000 0.311 116 V C 0.571 176.629 176.094 -0.060 0.000 1.104 116 V CA -1.020 61.214 62.300 -0.109 0.000 0.954 116 V CB 1.449 33.191 31.823 -0.136 0.000 1.022 116 V HN 0.593 nan 8.190 nan 0.000 0.427 117 L N 0.803 122.021 121.223 -0.008 0.000 2.255 117 L HA 0.521 4.862 4.340 0.001 0.000 0.196 117 L C -1.236 175.568 176.870 -0.110 0.000 1.202 117 L CA -0.301 54.524 54.840 -0.025 0.000 0.819 117 L CB -1.741 40.322 42.059 0.008 0.000 1.006 117 L HN 0.467 nan 8.230 nan 0.000 0.480 118 P HA 0.199 nan 4.420 nan 0.000 0.277 118 P C -1.627 175.542 177.300 -0.218 0.000 1.271 118 P CA -0.298 62.641 63.100 -0.268 0.000 0.795 118 P CB 0.392 31.887 31.700 -0.341 0.000 1.101 119 D N -1.098 119.336 120.400 0.057 0.000 2.646 119 D HA 0.415 5.056 4.640 0.001 0.000 0.245 119 D C 0.722 177.184 176.300 0.270 0.000 1.099 119 D CA -0.442 53.649 54.000 0.151 0.000 0.849 119 D CB 1.587 42.427 40.800 0.067 0.000 1.448 119 D HN 0.573 nan 8.370 nan 0.000 0.489 120 G N 1.519 110.481 108.800 0.269 0.000 2.665 120 G HA2 -0.316 3.645 3.960 0.001 0.000 0.326 120 G HA3 -0.316 3.645 3.960 0.001 0.000 0.326 120 G C -0.019 174.904 174.900 0.038 0.000 1.231 120 G CA 0.520 45.701 45.100 0.134 0.000 0.992 120 G HN 0.728 nan 8.290 nan 0.000 0.549 121 V N 1.481 121.397 119.914 0.004 0.000 2.352 121 V HA 0.474 4.595 4.120 0.001 0.000 0.253 121 V C 1.102 177.179 176.094 -0.028 0.000 1.083 121 V CA 1.092 63.357 62.300 -0.059 0.000 0.993 121 V CB 1.006 32.806 31.823 -0.038 0.000 1.111 121 V HN 0.781 nan 8.190 nan 0.000 0.490 122 S N 4.335 119.976 115.700 -0.098 0.000 3.149 122 S HA 0.134 4.604 4.470 0.001 0.000 0.228 122 S C 0.047 174.628 174.600 -0.032 0.000 1.393 122 S CA -0.288 57.915 58.200 0.005 0.000 1.224 122 S CB -1.010 62.258 63.200 0.113 0.000 1.112 122 S HN 0.899 nan 8.310 nan 0.000 0.502 123 D N 0.539 120.917 120.400 -0.036 0.000 4.303 123 D HA -0.135 4.506 4.640 0.001 0.000 0.230 123 D C 0.592 176.841 176.300 -0.085 0.000 1.172 123 D CA 0.663 54.638 54.000 -0.041 0.000 1.001 123 D CB -0.876 39.916 40.800 -0.013 0.000 0.641 123 D HN 0.502 nan 8.370 nan 0.000 0.296 124 A N 2.443 125.215 122.820 -0.080 0.000 2.259 124 A HA -0.121 4.199 4.320 0.001 0.000 0.212 124 A C 2.159 179.676 177.584 -0.112 0.000 1.178 124 A CA 1.845 53.824 52.037 -0.097 0.000 0.734 124 A CB -0.304 18.653 19.000 -0.071 0.000 0.774 124 A HN 0.806 nan 8.150 nan 0.000 0.481 125 S N -0.062 115.568 115.700 -0.116 0.000 2.393 125 S HA -0.207 4.264 4.470 0.001 0.000 0.234 125 S C 1.241 175.728 174.600 -0.188 0.000 1.064 125 S CA 0.856 58.972 58.200 -0.139 0.000 1.088 125 S CB -0.453 62.660 63.200 -0.145 0.000 0.939 125 S HN 0.502 nan 8.310 nan 0.000 0.448 126 R N 2.457 122.804 120.500 -0.255 0.000 2.401 126 R HA 0.320 4.660 4.340 0.001 0.000 0.299 126 R C 0.536 176.747 176.300 -0.149 0.000 1.064 126 R CA 0.233 56.164 56.100 -0.282 0.000 1.000 126 R CB 0.399 30.482 30.300 -0.363 0.000 0.973 126 R HN 0.494 nan 8.270 nan 0.000 0.438 127 T N 0.089 114.584 114.554 -0.097 0.000 2.771 127 T HA -0.000 4.350 4.350 0.001 0.000 0.290 127 T C 1.170 175.876 174.700 0.009 0.000 1.005 127 T CA -0.145 61.933 62.100 -0.036 0.000 0.944 127 T CB 0.767 69.626 68.868 -0.015 0.000 1.147 127 T HN 0.525 nan 8.240 nan 0.000 0.534 128 S N 0.630 116.351 115.700 0.036 0.000 2.786 128 S HA 0.279 4.750 4.470 0.001 0.000 0.223 128 S C 0.772 175.455 174.600 0.138 0.000 0.956 128 S CA -0.042 58.205 58.200 0.077 0.000 0.961 128 S CB -1.254 61.986 63.200 0.067 0.000 0.784 128 S HN 0.803 nan 8.310 nan 0.000 0.519 129 A N 1.597 124.513 122.820 0.162 0.000 2.752 129 A HA 0.297 4.617 4.320 0.001 0.000 0.292 129 A C 0.680 178.521 177.584 0.428 0.000 1.597 129 A CA 0.073 52.284 52.037 0.289 0.000 1.241 129 A CB -0.335 18.820 19.000 0.259 0.000 1.061 129 A HN 0.631 nan 8.150 nan 0.000 0.576 130 D N 0.641 121.256 120.400 0.358 0.000 2.640 130 D HA -0.051 4.589 4.640 0.001 0.000 0.120 130 D C 0.671 177.120 176.300 0.249 0.000 1.354 130 D CA 0.245 54.400 54.000 0.257 0.000 1.528 130 D CB -0.496 40.429 40.800 0.207 0.000 1.963 130 D HN 0.264 nan 8.370 nan 0.000 0.191 131 D N -0.373 120.173 120.400 0.243 0.000 2.404 131 D HA -0.069 4.571 4.640 0.001 0.000 0.256 131 D C 0.922 177.445 176.300 0.373 0.000 1.189 131 D CA 0.851 55.010 54.000 0.264 0.000 0.965 131 D CB 0.178 41.114 40.800 0.228 0.000 0.901 131 D HN 0.020 nan 8.370 nan 0.000 0.517 132 K N -0.655 119.972 120.400 0.378 0.000 2.306 132 K HA 0.107 4.428 4.320 0.001 0.000 0.200 132 K C 1.522 178.426 176.600 0.508 0.000 1.083 132 K CA 0.546 57.066 56.287 0.387 0.000 0.959 132 K CB 0.078 32.797 32.500 0.364 0.000 0.994 132 K HN 0.427 nan 8.250 nan 0.000 0.492 133 W N -0.984 120.482 121.300 0.277 0.000 3.900 133 W HA 0.195 4.856 4.660 0.001 0.000 0.186 133 W C 1.010 177.704 176.519 0.291 0.000 1.082 133 W CA -0.263 57.245 57.345 0.272 0.000 1.537 133 W CB -0.577 28.984 29.460 0.167 0.000 0.639 133 W HN -0.245 nan 8.180 nan 0.000 0.912 134 L N 2.731 123.420 121.223 -0.890 0.000 2.042 134 L HA -0.061 4.280 4.340 0.001 0.000 0.210 134 L C -0.465 176.258 176.870 -0.244 0.000 1.076 134 L CA 2.319 56.684 54.840 -0.791 0.000 0.749 134 L CB -2.127 39.610 42.059 -0.537 0.000 0.893 134 L HN -0.151 nan 8.230 nan 0.000 0.432 135 P HA -0.182 nan 4.420 nan 0.000 0.216 135 P C 2.094 179.279 177.300 -0.190 0.000 1.153 135 P CA 1.146 64.015 63.100 -0.383 0.000 0.848 135 P CB -0.015 31.296 31.700 -0.648 0.000 0.787 136 L N -1.999 119.282 121.223 0.097 0.000 1.989 136 L HA -0.252 4.088 4.340 0.001 0.000 0.211 136 L C 2.494 179.532 176.870 0.280 0.000 1.071 136 L CA 1.785 56.844 54.840 0.365 0.000 0.749 136 L CB -0.883 41.539 42.059 0.606 0.000 0.890 136 L HN -0.089 nan 8.230 nan 0.000 0.431 137 Y N 0.431 120.802 120.300 0.119 0.000 2.014 137 Y HA -0.364 4.186 4.550 0.001 0.000 0.272 137 Y C 2.407 178.385 175.900 0.129 0.000 1.164 137 Y CA 2.348 60.507 58.100 0.098 0.000 1.114 137 Y CB -0.548 37.912 38.460 -0.001 0.000 0.961 137 Y HN 0.126 nan 8.280 nan 0.000 0.489 138 L N -0.724 120.645 121.223 0.243 0.000 2.051 138 L HA -0.319 4.021 4.340 0.001 0.000 0.214 138 L C 2.419 179.491 176.870 0.335 0.000 1.076 138 L CA 1.649 56.649 54.840 0.267 0.000 0.758 138 L CB -0.706 41.414 42.059 0.101 0.000 0.890 138 L HN 0.325 nan 8.230 nan 0.000 0.433 139 L N -1.026 120.327 121.223 0.217 0.000 2.023 139 L HA -0.071 4.270 4.340 0.001 0.000 0.205 139 L C 2.730 179.800 176.870 0.334 0.000 1.073 139 L CA 1.342 56.334 54.840 0.254 0.000 0.745 139 L CB -1.262 40.882 42.059 0.141 0.000 0.900 139 L HN 0.268 nan 8.230 nan 0.000 0.435 140 G N 0.323 109.283 108.800 0.268 0.000 2.545 140 G HA2 -0.283 3.677 3.960 0.001 0.000 0.222 140 G HA3 -0.283 3.677 3.960 0.001 0.000 0.222 140 G C 1.647 176.671 174.900 0.207 0.000 1.126 140 G CA 0.996 46.260 45.100 0.272 0.000 0.754 140 G HN 0.252 nan 8.290 nan 0.000 0.583 141 L N -1.074 120.224 121.223 0.126 0.000 2.131 141 L HA -0.072 4.268 4.340 0.001 0.000 0.210 141 L C 2.494 179.604 176.870 0.400 0.000 1.092 141 L CA 1.205 56.095 54.840 0.084 0.000 0.759 141 L CB -0.428 41.529 42.059 -0.170 0.000 0.903 141 L HN 0.431 nan 8.230 nan 0.000 0.435 142 Y N 0.769 121.319 120.300 0.418 0.000 2.151 142 Y HA -0.380 4.171 4.550 0.001 0.000 0.284 142 Y C 2.897 178.961 175.900 0.274 0.000 1.166 142 Y CA 1.716 60.075 58.100 0.432 0.000 1.163 142 Y CB -0.028 38.664 38.460 0.388 0.000 0.974 142 Y HN 0.043 nan 8.280 nan 0.000 0.511 143 R N -0.031 120.486 120.500 0.029 0.000 2.070 143 R HA -0.165 4.176 4.340 0.001 0.000 0.233 143 R C 1.969 178.275 176.300 0.010 0.000 1.137 143 R CA 2.232 58.275 56.100 -0.095 0.000 0.945 143 R CB -0.579 29.734 30.300 0.023 0.000 0.845 143 R HN 0.338 nan 8.270 nan 0.000 0.430 144 V N 0.457 120.461 119.914 0.149 0.000 2.594 144 V HA -0.128 3.993 4.120 0.001 0.000 0.253 144 V C 2.330 178.534 176.094 0.184 0.000 1.069 144 V CA 1.787 64.209 62.300 0.204 0.000 1.082 144 V CB -0.991 31.003 31.823 0.285 0.000 0.680 144 V HN 0.651 nan 8.190 nan 0.000 0.469 145 G N 0.099 109.008 108.800 0.183 0.000 2.422 145 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 145 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 145 G C 1.762 176.666 174.900 0.006 0.000 1.146 145 G CA 0.490 45.623 45.100 0.054 0.000 0.769 145 G HN 0.438 nan 8.290 nan 0.000 0.547 146 R N -0.322 120.169 120.500 -0.015 0.000 2.235 146 R HA 0.043 4.384 4.340 0.001 0.000 0.213 146 R C 1.427 177.729 176.300 0.003 0.000 1.059 146 R CA 0.398 56.482 56.100 -0.026 0.000 0.997 146 R CB -0.317 29.922 30.300 -0.101 0.000 0.884 146 R HN 0.297 nan 8.270 nan 0.000 0.462 147 T N -0.458 114.114 114.554 0.030 0.000 2.726 147 T HA -0.001 4.350 4.350 0.001 0.000 0.294 147 T C 0.893 175.653 174.700 0.101 0.000 1.013 147 T CA 0.003 62.136 62.100 0.056 0.000 0.996 147 T CB 1.210 70.131 68.868 0.088 0.000 1.016 147 T HN 0.033 nan 8.240 nan 0.000 0.529 148 Q N -0.141 119.708 119.800 0.082 0.000 2.577 148 Q HA 0.292 4.633 4.340 0.001 0.000 0.242 148 Q C 0.188 176.284 176.000 0.160 0.000 0.818 148 Q CA 0.639 56.513 55.803 0.118 0.000 0.962 148 Q CB 0.469 29.232 28.738 0.041 0.000 1.272 148 Q HN 0.601 nan 8.270 nan 0.000 0.593 149 M N 0.388 119.822 119.600 -0.276 0.000 2.849 149 M HA 0.354 4.834 4.480 0.001 0.000 0.299 149 M C -1.887 173.206 176.300 -2.012 0.000 1.223 149 M CA -2.043 52.877 55.300 -0.634 0.000 0.856 149 M CB -0.470 31.963 32.600 -0.279 0.000 1.680 149 M HN -0.279 nan 8.290 nan 0.000 0.506 150 P HA -0.161 nan 4.420 nan 0.000 0.235 150 P C 0.854 177.874 177.300 -0.467 0.000 1.166 150 P CA 1.238 63.916 63.100 -0.702 0.000 0.760 150 P CB -0.232 31.397 31.700 -0.119 0.000 0.815 151 E N -0.878 118.975 120.200 -0.579 0.000 2.274 151 E HA -0.182 4.168 4.350 0.001 0.000 0.194 151 E C 1.323 177.836 176.600 -0.146 0.000 0.996 151 E CA 0.592 56.832 56.400 -0.266 0.000 0.840 151 E CB -0.189 29.387 29.700 -0.207 0.000 0.772 151 E HN 0.309 nan 8.360 nan 0.000 0.491 152 Y N -0.095 120.229 120.300 0.040 0.000 2.070 152 Y HA -0.099 4.451 4.550 0.001 0.000 0.280 152 Y C 2.169 178.115 175.900 0.076 0.000 1.148 152 Y CA 0.961 59.096 58.100 0.059 0.000 1.125 152 Y CB -1.040 37.450 38.460 0.049 0.000 0.975 152 Y HN -0.135 nan 8.280 nan 0.000 0.492 153 R N 0.568 121.362 120.500 0.491 0.000 2.316 153 R HA -0.009 4.331 4.340 0.001 0.000 0.202 153 R C 1.957 178.352 176.300 0.159 0.000 1.029 153 R CA 0.910 57.178 56.100 0.281 0.000 1.018 153 R CB -0.287 30.172 30.300 0.265 0.000 0.888 153 R HN 0.453 nan 8.270 nan 0.000 0.471 154 K N 0.150 120.619 120.400 0.115 0.000 2.067 154 K HA -0.003 4.318 4.320 0.001 0.000 0.203 154 K C 1.605 178.271 176.600 0.111 0.000 1.048 154 K CA 1.268 57.602 56.287 0.077 0.000 0.954 154 K CB 0.071 32.585 32.500 0.024 0.000 0.737 154 K HN -0.199 nan 8.250 nan 0.000 0.444 155 K N 0.439 120.912 120.400 0.122 0.000 2.103 155 K HA -0.041 4.280 4.320 0.001 0.000 0.207 155 K C 1.931 178.662 176.600 0.219 0.000 1.048 155 K CA 1.274 57.661 56.287 0.168 0.000 0.930 155 K CB -0.208 32.379 32.500 0.144 0.000 0.716 155 K HN 0.179 nan 8.250 nan 0.000 0.444 156 L N -0.204 121.134 121.223 0.191 0.000 2.022 156 L HA -0.088 4.253 4.340 0.001 0.000 0.204 156 L C 2.345 179.300 176.870 0.143 0.000 1.076 156 L CA 1.187 56.131 54.840 0.173 0.000 0.749 156 L CB -0.263 41.914 42.059 0.195 0.000 0.903 156 L HN 0.292 nan 8.230 nan 0.000 0.439 157 M N -0.267 119.406 119.600 0.122 0.000 2.146 157 M HA -0.324 4.156 4.480 0.001 0.000 0.256 157 M C 1.440 177.790 176.300 0.083 0.000 1.075 157 M CA 2.280 57.632 55.300 0.087 0.000 1.082 157 M CB -0.301 32.338 32.600 0.065 0.000 1.355 157 M HN 0.329 nan 8.290 nan 0.000 0.402 158 D N -0.538 119.924 120.400 0.104 0.000 2.149 158 D HA 0.011 4.651 4.640 0.001 0.000 0.206 158 D C 1.687 178.004 176.300 0.029 0.000 0.967 158 D CA 1.465 55.527 54.000 0.103 0.000 0.848 158 D CB -0.644 40.256 40.800 0.167 0.000 0.998 158 D HN 0.533 nan 8.370 nan 0.000 0.474 159 G N 0.706 109.521 108.800 0.026 0.000 3.186 159 G HA2 0.128 4.088 3.960 0.001 0.000 0.214 159 G HA3 0.128 4.088 3.960 0.001 0.000 0.214 159 G C 1.169 175.983 174.900 -0.144 0.000 1.222 159 G CA 0.341 45.238 45.100 -0.338 0.000 0.921 159 G HN 0.284 nan 8.290 nan 0.000 0.504 160 L N -2.778 118.448 121.223 0.005 0.000 2.902 160 L HA 0.317 4.657 4.340 0.001 0.000 0.254 160 L C 1.911 178.833 176.870 0.087 0.000 1.115 160 L CA 1.246 56.166 54.840 0.133 0.000 0.947 160 L CB -0.255 41.940 42.059 0.226 0.000 1.369 160 L HN -0.037 nan 8.230 nan 0.000 0.538 161 T N -3.993 110.582 114.554 0.034 0.000 3.148 161 T HA 0.105 4.456 4.350 0.001 0.000 0.253 161 T C 1.421 176.125 174.700 0.006 0.000 1.134 161 T CA 0.558 62.673 62.100 0.024 0.000 1.051 161 T CB -0.751 68.132 68.868 0.025 0.000 0.959 161 T HN 0.411 nan 8.240 nan 0.000 0.525 162 N N 0.890 119.574 118.700 -0.027 0.000 2.395 162 N HA -0.009 4.732 4.740 0.001 0.000 0.175 162 N C 1.498 177.036 175.510 0.046 0.000 1.029 162 N CA 0.689 53.713 53.050 -0.043 0.000 0.897 162 N CB 0.224 38.568 38.487 -0.238 0.000 0.991 162 N HN 0.445 nan 8.380 nan 0.000 0.441 163 Q N -0.202 119.667 119.800 0.115 0.000 2.339 163 Q HA 0.160 4.500 4.340 0.001 0.000 0.205 163 Q C 2.049 178.078 176.000 0.048 0.000 0.925 163 Q CA 0.281 56.200 55.803 0.193 0.000 0.898 163 Q CB -0.500 28.488 28.738 0.417 0.000 1.013 163 Q HN 0.233 nan 8.270 nan 0.000 0.504 164 C N 1.725 121.032 119.300 0.012 0.000 2.400 164 C HA -0.119 4.341 4.460 0.001 0.000 0.291 164 C C 1.307 176.280 174.990 -0.028 0.000 1.372 164 C CA 0.341 59.338 59.018 -0.036 0.000 1.800 164 C CB -1.048 26.684 27.740 -0.014 0.000 1.869 164 C HN 0.337 nan 8.230 nan 0.000 0.533 165 K N 0.402 120.802 120.400 -0.001 0.000 2.276 165 K HA 0.197 4.518 4.320 0.001 0.000 0.283 165 K C 0.798 177.397 176.600 -0.002 0.000 1.044 165 K CA -0.144 56.142 56.287 -0.000 0.000 0.944 165 K CB 0.340 32.845 32.500 0.009 0.000 1.012 165 K HN 0.095 nan 8.250 nan 0.000 0.472 166 M N 2.220 121.813 119.600 -0.011 0.000 2.912 166 M HA -0.264 4.216 4.480 0.001 0.000 0.183 166 M C 0.391 176.679 176.300 -0.020 0.000 0.641 166 M CA 1.552 56.846 55.300 -0.009 0.000 0.699 166 M CB -1.867 30.735 32.600 0.002 0.000 2.519 166 M HN 0.775 nan 8.290 nan 0.000 0.278 167 I N -1.600 118.943 120.570 -0.046 0.000 4.046 167 I HA 0.194 4.364 4.170 0.001 0.000 0.285 167 I C 0.589 176.612 176.117 -0.157 0.000 1.183 167 I CA 0.450 61.689 61.300 -0.101 0.000 1.337 167 I CB 0.183 38.099 38.000 -0.141 0.000 1.478 167 I HN 0.275 nan 8.210 nan 0.000 0.452 168 N N 2.597 121.206 118.700 -0.151 0.000 2.814 168 N HA -0.099 4.641 4.740 0.001 0.000 0.247 168 N C -1.052 174.326 175.510 -0.220 0.000 1.089 168 N CA 0.654 53.619 53.050 -0.142 0.000 0.682 168 N CB -1.005 37.424 38.487 -0.097 0.000 0.970 168 N HN 0.524 nan 8.380 nan 0.000 0.554 169 E N 0.017 120.010 120.200 -0.345 0.000 2.367 169 E HA 0.408 4.758 4.350 0.001 0.000 0.273 169 E C 0.528 176.906 176.600 -0.371 0.000 0.903 169 E CA -0.710 55.409 56.400 -0.467 0.000 0.764 169 E CB 1.355 30.531 29.700 -0.875 0.000 1.252 169 E HN 0.124 nan 8.360 nan 0.000 0.446 170 Q N 0.743 120.413 119.800 -0.217 0.000 3.042 170 Q HA 0.389 4.729 4.340 0.001 0.000 0.201 170 Q C 0.454 176.516 176.000 0.104 0.000 1.156 170 Q CA -0.693 55.103 55.803 -0.012 0.000 0.440 170 Q CB -0.228 28.530 28.738 0.033 0.000 5.406 170 Q HN 0.480 nan 8.270 nan 0.000 0.316 171 F N 0.378 120.333 119.950 0.008 0.000 2.173 171 F HA 0.181 4.708 4.527 0.001 0.000 0.280 171 F C 1.239 177.033 175.800 -0.010 0.000 1.175 171 F CA 0.539 58.569 58.000 0.051 0.000 1.166 171 F CB 0.754 39.790 39.000 0.059 0.000 1.589 171 F HN 0.675 nan 8.300 nan 0.000 0.513 172 E N -0.729 118.746 120.200 -1.209 0.000 2.763 172 E HA 0.117 4.468 4.350 0.001 0.000 0.282 172 E C -2.270 173.895 176.600 -0.725 0.000 1.124 172 E CA -0.102 55.834 56.400 -0.774 0.000 2.045 172 E CB -0.039 29.323 29.700 -0.563 0.000 2.468 172 E HN 0.418 nan 8.360 nan 0.000 1.058 173 P HA 0.128 nan 4.420 nan 0.000 0.336 173 P C 0.351 177.610 177.300 -0.069 0.000 1.435 173 P CA 0.728 63.643 63.100 -0.308 0.000 0.860 173 P CB 0.754 32.358 31.700 -0.159 0.000 2.095 174 L N -3.422 117.920 121.223 0.198 0.000 1.589 174 L HA 0.246 4.587 4.340 0.001 0.000 0.094 174 L C 0.779 177.789 176.870 0.234 0.000 1.503 174 L CA -0.131 54.882 54.840 0.288 0.000 1.083 174 L CB -1.292 40.857 42.059 0.150 0.000 2.178 174 L HN 0.043 nan 8.230 nan 0.000 0.449 175 V N 4.609 124.612 119.914 0.149 0.000 2.434 175 V HA 0.161 4.281 4.120 0.001 0.000 0.281 175 V C -1.122 175.034 176.094 0.103 0.000 1.005 175 V CA -0.752 61.603 62.300 0.091 0.000 1.089 175 V CB 0.386 32.236 31.823 0.046 0.000 0.978 175 V HN 0.248 nan 8.190 nan 0.000 0.474 176 P HA -0.173 nan 4.420 nan 0.000 0.208 176 P C 0.592 177.883 177.300 -0.016 0.000 0.999 176 P CA 1.931 65.046 63.100 0.025 0.000 0.988 176 P CB 0.333 31.995 31.700 -0.064 0.000 0.745 177 E N -5.048 115.065 120.200 -0.144 0.000 2.920 177 E HA 0.396 4.747 4.350 0.001 0.000 0.103 177 E C -0.217 176.257 176.600 -0.211 0.000 1.669 177 E CA 0.150 56.424 56.400 -0.210 0.000 0.977 177 E CB 0.235 29.774 29.700 -0.269 0.000 1.816 177 E HN 0.221 nan 8.360 nan 0.000 0.671 178 G N 0.522 109.186 108.800 -0.227 0.000 2.205 178 G HA2 -0.172 3.788 3.960 0.001 0.000 0.180 178 G HA3 -0.172 3.788 3.960 0.001 0.000 0.180 178 G C -0.255 174.571 174.900 -0.123 0.000 1.004 178 G CA 0.154 45.163 45.100 -0.152 0.000 0.670 178 G HN 0.347 nan 8.290 nan 0.000 0.496 179 R N -0.641 119.762 120.500 -0.161 0.000 3.125 179 R HA -0.167 4.174 4.340 0.001 0.000 0.258 179 R C 0.478 176.670 176.300 -0.179 0.000 0.968 179 R CA 1.376 57.381 56.100 -0.159 0.000 0.656 179 R CB -1.495 28.760 30.300 -0.076 0.000 1.251 179 R HN 0.665 nan 8.270 nan 0.000 0.428 180 D N -1.049 119.191 120.400 -0.267 0.000 2.119 180 D HA 0.033 4.673 4.640 0.001 0.000 0.311 180 D C 1.120 177.247 176.300 -0.288 0.000 1.155 180 D CA 0.377 54.243 54.000 -0.222 0.000 1.036 180 D CB -0.087 40.623 40.800 -0.150 0.000 1.855 180 D HN 0.077 nan 8.370 nan 0.000 0.523 181 I N 0.920 121.251 120.570 -0.397 0.000 2.072 181 I HA -0.033 4.138 4.170 0.001 0.000 0.235 181 I C 1.893 177.830 176.117 -0.299 0.000 1.058 181 I CA 1.628 62.762 61.300 -0.276 0.000 1.320 181 I CB -0.899 37.035 38.000 -0.110 0.000 1.047 181 I HN 0.246 nan 8.210 nan 0.000 0.397 182 F N -0.924 118.749 119.950 -0.462 0.000 2.661 182 F HA 0.427 4.955 4.527 0.001 0.000 0.306 182 F C 0.760 176.066 175.800 -0.823 0.000 1.094 182 F CA -0.624 56.755 58.000 -1.036 0.000 1.254 182 F CB -1.041 37.075 39.000 -1.474 0.000 1.040 182 F HN -0.083 nan 8.300 nan 0.000 0.562 183 D N 0.880 120.777 120.400 -0.839 0.000 2.363 183 D HA -0.025 4.615 4.640 0.001 0.000 0.226 183 D C 2.076 178.274 176.300 -0.171 0.000 1.020 183 D CA 0.543 54.258 54.000 -0.474 0.000 0.892 183 D CB 0.122 40.651 40.800 -0.452 0.000 0.900 183 D HN 0.306 nan 8.370 nan 0.000 0.531 184 V N -0.433 119.394 119.914 -0.146 0.000 2.535 184 V HA -0.123 3.998 4.120 0.001 0.000 0.246 184 V C 1.807 178.024 176.094 0.206 0.000 1.045 184 V CA 0.539 62.864 62.300 0.042 0.000 1.058 184 V CB -0.601 31.268 31.823 0.078 0.000 0.689 184 V HN 0.261 nan 8.190 nan 0.000 0.461 185 W N 1.677 122.963 121.300 -0.024 0.000 2.292 185 W HA -0.198 4.463 4.660 0.001 0.000 0.304 185 W C 2.537 179.106 176.519 0.083 0.000 1.228 185 W CA 1.487 58.734 57.345 -0.164 0.000 1.241 185 W CB -1.755 27.430 29.460 -0.459 0.000 1.142 185 W HN 0.354 nan 8.180 nan 0.000 0.520 186 G N -0.188 108.889 108.800 0.461 0.000 2.469 186 G HA2 -0.342 3.619 3.960 0.001 0.000 0.219 186 G HA3 -0.342 3.619 3.960 0.001 0.000 0.219 186 G C 1.356 176.419 174.900 0.272 0.000 1.150 186 G CA 1.250 46.610 45.100 0.433 0.000 0.763 186 G HN 0.386 nan 8.290 nan 0.000 0.561 187 N N 0.316 119.140 118.700 0.207 0.000 2.571 187 N HA 0.001 4.742 4.740 0.001 0.000 0.189 187 N C 0.024 175.614 175.510 0.134 0.000 1.154 187 N CA -0.004 53.132 53.050 0.144 0.000 0.907 187 N CB 0.159 38.710 38.487 0.107 0.000 0.977 187 N HN 0.161 nan 8.380 nan 0.000 0.449 188 D N -0.079 120.421 120.400 0.168 0.000 2.411 188 D HA 0.006 4.646 4.640 0.001 0.000 0.225 188 D C 0.806 177.188 176.300 0.137 0.000 1.156 188 D CA -0.043 54.040 54.000 0.138 0.000 0.874 188 D CB 0.977 41.844 40.800 0.111 0.000 1.034 188 D HN 0.065 nan 8.370 nan 0.000 0.502 189 S N 4.167 119.926 115.700 0.097 0.000 2.399 189 S HA -0.249 4.222 4.470 0.001 0.000 0.235 189 S C 1.376 176.011 174.600 0.059 0.000 1.063 189 S CA 1.485 59.727 58.200 0.070 0.000 1.070 189 S CB -0.008 63.234 63.200 0.069 0.000 0.904 189 S HN 0.535 nan 8.310 nan 0.000 0.456 190 N N -0.724 118.024 118.700 0.081 0.000 2.446 190 N HA 0.041 4.782 4.740 0.001 0.000 0.179 190 N C 1.309 176.868 175.510 0.082 0.000 1.054 190 N CA 0.883 53.974 53.050 0.067 0.000 0.905 190 N CB -0.379 38.160 38.487 0.086 0.000 0.973 190 N HN 0.723 nan 8.380 nan 0.000 0.448 191 Y N 1.919 122.188 120.300 -0.052 0.000 2.153 191 Y HA -0.194 4.357 4.550 0.001 0.000 0.289 191 Y C 2.706 178.514 175.900 -0.153 0.000 1.119 191 Y CA 2.026 60.063 58.100 -0.104 0.000 1.116 191 Y CB -0.507 37.882 38.460 -0.119 0.000 1.004 191 Y HN 0.089 nan 8.280 nan 0.000 0.501 192 T N -1.092 113.322 114.554 -0.234 0.000 2.624 192 T HA -0.324 4.026 4.350 0.001 0.000 0.268 192 T C 1.804 176.309 174.700 -0.324 0.000 1.041 192 T CA 2.091 63.941 62.100 -0.418 0.000 1.159 192 T CB -0.688 68.057 68.868 -0.205 0.000 0.863 192 T HN 0.275 nan 8.240 nan 0.000 0.434 193 K N 0.517 120.849 120.400 -0.114 0.000 2.293 193 K HA -0.021 4.300 4.320 0.001 0.000 0.204 193 K C 2.067 178.686 176.600 0.031 0.000 1.045 193 K CA 1.513 57.833 56.287 0.056 0.000 0.933 193 K CB -0.385 32.169 32.500 0.091 0.000 0.736 193 K HN 0.572 nan 8.250 nan 0.000 0.463 194 I N -0.718 119.775 120.570 -0.128 0.000 2.429 194 I HA -0.183 3.988 4.170 0.001 0.000 0.247 194 I C 2.133 178.072 176.117 -0.295 0.000 1.099 194 I CA 0.518 61.736 61.300 -0.137 0.000 1.422 194 I CB -0.268 37.681 38.000 -0.086 0.000 1.112 194 I HN 0.005 nan 8.210 nan 0.000 0.430 195 V N 0.335 119.979 119.914 -0.449 0.000 2.392 195 V HA -0.248 3.872 4.120 0.001 0.000 0.249 195 V C 2.548 178.433 176.094 -0.349 0.000 1.059 195 V CA 1.892 63.961 62.300 -0.384 0.000 1.051 195 V CB -1.266 30.274 31.823 -0.471 0.000 0.658 195 V HN 0.320 nan 8.190 nan 0.000 0.455 196 A N 0.738 123.261 122.820 -0.494 0.000 1.877 196 A HA 0.063 4.384 4.320 0.001 0.000 0.216 196 A C 2.562 179.737 177.584 -0.682 0.000 1.186 196 A CA 2.574 54.091 52.037 -0.866 0.000 0.620 196 A CB -1.226 16.862 19.000 -1.520 0.000 0.822 196 A HN 1.072 nan 8.150 nan 0.000 0.443 197 A N -0.531 122.169 122.820 -0.201 0.000 1.902 197 A HA 0.006 4.327 4.320 0.001 0.000 0.217 197 A C 2.247 179.676 177.584 -0.257 0.000 1.181 197 A CA 1.828 53.818 52.037 -0.079 0.000 0.623 197 A CB -0.975 17.890 19.000 -0.226 0.000 0.818 197 A HN 0.381 nan 8.150 nan 0.000 0.443 198 V N 0.370 120.087 119.914 -0.329 0.000 2.233 198 V HA -0.296 3.824 4.120 0.001 0.000 0.247 198 V C 2.350 178.406 176.094 -0.064 0.000 1.050 198 V CA 2.558 64.692 62.300 -0.278 0.000 1.010 198 V CB -0.964 30.766 31.823 -0.155 0.000 0.637 198 V HN 0.667 nan 8.190 nan 0.000 0.444 199 D N -0.521 119.863 120.400 -0.027 0.000 2.106 199 D HA -0.280 4.360 4.640 0.001 0.000 0.191 199 D C 2.162 178.535 176.300 0.122 0.000 0.997 199 D CA 2.208 56.271 54.000 0.104 0.000 0.834 199 D CB -0.209 40.626 40.800 0.058 0.000 0.956 199 D HN 0.377 nan 8.370 nan 0.000 0.448 200 M N -1.122 118.387 119.600 -0.151 0.000 2.279 200 M HA -0.109 4.372 4.480 0.001 0.000 0.264 200 M C 1.714 178.160 176.300 0.244 0.000 1.062 200 M CA 1.079 56.402 55.300 0.039 0.000 1.099 200 M CB -0.128 32.408 32.600 -0.106 0.000 1.394 200 M HN 0.145 nan 8.290 nan 0.000 0.426 201 F N 0.371 120.331 119.950 0.017 0.000 2.074 201 F HA -0.096 4.432 4.527 0.001 0.000 0.293 201 F C 1.320 177.227 175.800 0.179 0.000 1.116 201 F CA 1.763 59.798 58.000 0.060 0.000 1.212 201 F CB -0.422 38.392 39.000 -0.309 0.000 0.998 201 F HN 0.043 nan 8.300 nan 0.000 0.471 202 F N -1.030 119.164 119.950 0.406 0.000 2.771 202 F HA -0.065 4.462 4.527 0.001 0.000 0.299 202 F C 2.074 177.967 175.800 0.155 0.000 1.177 202 F CA 0.552 58.724 58.000 0.286 0.000 1.450 202 F CB -0.488 38.707 39.000 0.326 0.000 1.114 202 F HN 0.200 nan 8.300 nan 0.000 0.587 203 H N -0.103 119.086 119.070 0.198 0.000 2.384 203 H HA -0.113 4.443 4.556 0.001 0.000 0.300 203 H C 2.238 177.499 175.328 -0.113 0.000 1.057 203 H CA 1.330 57.429 56.048 0.084 0.000 1.370 203 H CB 0.152 29.987 29.762 0.121 0.000 1.417 203 H HN 0.141 nan 8.280 nan 0.000 0.527 204 M N -0.072 119.421 119.600 -0.179 0.000 2.132 204 M HA 0.018 4.499 4.480 0.001 0.000 0.263 204 M C -0.139 175.651 176.300 -0.850 0.000 1.065 204 M CA 1.469 56.331 55.300 -0.730 0.000 1.122 204 M CB 0.019 31.826 32.600 -1.322 0.000 1.365 204 M HN 0.181 nan 8.290 nan 0.000 0.411 205 F N 0.456 120.284 119.950 -0.203 0.000 2.732 205 F HA 0.373 4.900 4.527 0.001 0.000 0.312 205 F C 1.008 176.842 175.800 0.056 0.000 1.240 205 F CA -0.513 57.437 58.000 -0.082 0.000 1.211 205 F CB -0.680 38.266 39.000 -0.090 0.000 1.331 205 F HN 0.023 nan 8.300 nan 0.000 0.537 206 K N 0.239 120.671 120.400 0.053 0.000 2.304 206 K HA -0.227 4.093 4.320 0.001 0.000 0.204 206 K C 1.824 178.467 176.600 0.071 0.000 1.044 206 K CA 1.312 57.620 56.287 0.036 0.000 0.932 206 K CB 0.053 32.502 32.500 -0.084 0.000 0.735 206 K HN 0.430 nan 8.250 nan 0.000 0.468 207 K N -0.180 120.286 120.400 0.110 0.000 2.128 207 K HA -0.031 4.289 4.320 0.001 0.000 0.202 207 K C 0.763 177.417 176.600 0.090 0.000 1.050 207 K CA -0.011 56.322 56.287 0.078 0.000 0.966 207 K CB -0.143 32.397 32.500 0.066 0.000 0.759 207 K HN 0.251 nan 8.250 nan 0.000 0.454 208 H N 2.640 121.762 119.070 0.087 0.000 3.192 208 H HA -0.139 4.417 4.556 0.001 0.000 0.304 208 H C 0.701 175.990 175.328 -0.066 0.000 0.961 208 H CA 1.315 57.404 56.048 0.067 0.000 1.342 208 H CB 0.762 30.670 29.762 0.244 0.000 1.242 208 H HN 0.336 nan 8.280 nan 0.000 0.583 209 E N 2.640 122.557 120.200 -0.473 0.000 2.130 209 E HA -0.176 4.174 4.350 0.001 0.000 0.196 209 E C 1.978 178.476 176.600 -0.171 0.000 0.998 209 E CA 1.786 58.023 56.400 -0.273 0.000 0.806 209 E CB -0.372 29.152 29.700 -0.293 0.000 0.738 209 E HN 0.427 nan 8.360 nan 0.000 0.459 210 C N 0.718 120.069 119.300 0.085 0.000 2.618 210 C HA 0.374 4.835 4.460 0.001 0.000 0.264 210 C C 2.562 177.031 174.990 -0.869 0.000 1.334 210 C CA 0.039 58.886 59.018 -0.286 0.000 1.731 210 C CB -1.034 26.813 27.740 0.178 0.000 1.852 210 C HN 0.614 nan 8.230 nan 0.000 0.566 211 A N 1.405 123.693 122.820 -0.887 0.000 2.272 211 A HA -0.124 4.197 4.320 0.001 0.000 0.213 211 A C 2.092 179.387 177.584 -0.482 0.000 1.183 211 A CA 1.742 53.068 52.037 -1.184 0.000 0.719 211 A CB -0.489 18.271 19.000 -0.400 0.000 0.771 211 A HN 0.718 nan 8.150 nan 0.000 0.484 212 S N -1.320 114.147 115.700 -0.387 0.000 2.515 212 S HA -0.007 4.464 4.470 0.001 0.000 0.231 212 S C 1.338 175.951 174.600 0.022 0.000 0.987 212 S CA 0.399 58.510 58.200 -0.148 0.000 0.936 212 S CB -0.867 62.237 63.200 -0.160 0.000 0.766 212 S HN 0.572 nan 8.310 nan 0.000 0.528 213 F N 2.001 121.955 119.950 0.007 0.000 2.641 213 F HA 0.097 4.625 4.527 0.001 0.000 0.298 213 F C 2.499 178.450 175.800 0.252 0.000 1.146 213 F CA 0.047 58.150 58.000 0.171 0.000 1.464 213 F CB -0.072 39.099 39.000 0.285 0.000 1.101 213 F HN 0.148 nan 8.300 nan 0.000 0.585 214 R N -0.842 119.898 120.500 0.399 0.000 2.323 214 R HA -0.142 4.199 4.340 0.001 0.000 0.198 214 R C 1.675 178.147 176.300 0.287 0.000 0.988 214 R CA 0.317 56.622 56.100 0.342 0.000 1.041 214 R CB -0.586 29.890 30.300 0.293 0.000 0.926 214 R HN 0.420 nan 8.270 nan 0.000 0.476 215 Y N 0.828 121.251 120.300 0.204 0.000 2.181 215 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 215 Y C 1.935 177.925 175.900 0.151 0.000 1.179 215 Y CA 1.962 60.158 58.100 0.159 0.000 1.179 215 Y CB -0.101 38.452 38.460 0.155 0.000 0.973 215 Y HN 0.030 nan 8.280 nan 0.000 0.519 216 G N -2.791 106.213 108.800 0.339 0.000 3.228 216 G HA2 0.009 3.970 3.960 0.001 0.000 0.245 216 G HA3 0.009 3.970 3.960 0.001 0.000 0.245 216 G C 1.132 176.168 174.900 0.227 0.000 1.051 216 G CA 0.491 45.732 45.100 0.236 0.000 0.809 216 G HN 0.334 nan 8.290 nan 0.000 0.531 217 T N 0.312 115.009 114.554 0.238 0.000 3.044 217 T HA 0.205 4.556 4.350 0.001 0.000 0.250 217 T C 1.977 176.804 174.700 0.213 0.000 1.081 217 T CA -0.098 62.147 62.100 0.241 0.000 1.040 217 T CB -0.015 68.977 68.868 0.206 0.000 0.962 217 T HN 0.262 nan 8.240 nan 0.000 0.506 218 I N 1.570 122.239 120.570 0.164 0.000 2.617 218 I HA -0.017 4.154 4.170 0.001 0.000 0.256 218 I C 1.749 177.941 176.117 0.125 0.000 1.167 218 I CA 0.890 62.283 61.300 0.154 0.000 1.469 218 I CB 0.225 38.285 38.000 0.100 0.000 1.098 218 I HN 0.118 nan 8.210 nan 0.000 0.436 219 V N -1.997 117.959 119.914 0.070 0.000 3.611 219 V HA 0.029 4.150 4.120 0.001 0.000 0.281 219 V C 1.613 177.758 176.094 0.085 0.000 1.247 219 V CA 1.126 63.444 62.300 0.030 0.000 1.198 219 V CB -0.630 31.152 31.823 -0.068 0.000 0.977 219 V HN 0.351 nan 8.190 nan 0.000 0.445 220 S N 0.346 116.155 115.700 0.182 0.000 2.497 220 S HA 0.187 4.657 4.470 0.001 0.000 0.221 220 S C 1.291 175.980 174.600 0.149 0.000 1.037 220 S CA -0.287 58.055 58.200 0.237 0.000 0.920 220 S CB -0.126 63.252 63.200 0.296 0.000 0.800 220 S HN 0.740 nan 8.310 nan 0.000 0.505 221 R N 0.425 120.986 120.500 0.101 0.000 2.351 221 R HA 0.159 4.500 4.340 0.001 0.000 0.318 221 R C -0.772 175.443 176.300 -0.142 0.000 1.055 221 R CA 0.188 56.097 56.100 -0.318 0.000 0.968 221 R CB -0.561 29.653 30.300 -0.142 0.000 0.974 221 R HN 0.425 nan 8.270 nan 0.000 0.439 222 F N 1.172 120.958 119.950 -0.275 0.000 3.080 222 F HA -0.289 4.239 4.527 0.001 0.000 0.292 222 F C 0.407 176.167 175.800 -0.066 0.000 0.891 222 F CA 0.846 58.752 58.000 -0.157 0.000 1.086 222 F CB -0.900 38.023 39.000 -0.127 0.000 1.095 222 F HN 0.575 nan 8.300 nan 0.000 0.633 223 K N 1.403 121.834 120.400 0.050 0.000 2.416 223 K HA 0.158 4.478 4.320 0.001 0.000 0.283 223 K C 0.528 177.173 176.600 0.076 0.000 1.037 223 K CA 0.495 56.824 56.287 0.070 0.000 0.995 223 K CB 0.363 32.907 32.500 0.074 0.000 0.938 223 K HN 0.286 nan 8.250 nan 0.000 0.475 224 D N 2.176 122.623 120.400 0.078 0.000 2.947 224 D HA -0.152 4.489 4.640 0.001 0.000 0.224 224 D C -0.963 175.410 176.300 0.121 0.000 1.132 224 D CA 0.741 54.785 54.000 0.074 0.000 0.801 224 D CB -1.692 39.142 40.800 0.058 0.000 1.097 224 D HN 0.483 nan 8.370 nan 0.000 0.431 225 C N -0.038 119.351 119.300 0.148 0.000 2.887 225 C HA 0.693 5.154 4.460 0.001 0.000 0.240 225 C C 2.042 177.119 174.990 0.145 0.000 1.872 225 C CA -0.155 58.985 59.018 0.202 0.000 1.626 225 C CB -0.485 27.418 27.740 0.272 0.000 3.115 225 C HN 0.572 nan 8.230 nan 0.000 0.488 226 A N 1.559 124.447 122.820 0.114 0.000 1.835 226 A HA 0.096 4.417 4.320 0.001 0.000 0.215 226 A C 2.377 180.098 177.584 0.228 0.000 1.199 226 A CA 2.101 54.209 52.037 0.118 0.000 0.615 226 A CB -1.000 18.004 19.000 0.007 0.000 0.838 226 A HN 0.694 nan 8.150 nan 0.000 0.444 227 A N -0.378 122.601 122.820 0.264 0.000 1.869 227 A HA -0.196 4.125 4.320 0.001 0.000 0.218 227 A C 2.116 179.885 177.584 0.308 0.000 1.203 227 A CA 1.796 54.090 52.037 0.428 0.000 0.638 227 A CB -0.906 18.273 19.000 0.299 0.000 0.831 227 A HN 0.619 nan 8.150 nan 0.000 0.450 228 L N -1.352 119.973 121.223 0.170 0.000 2.357 228 L HA -0.211 4.129 4.340 0.001 0.000 0.220 228 L C 2.180 179.134 176.870 0.140 0.000 1.123 228 L CA 2.012 56.928 54.840 0.127 0.000 0.782 228 L CB -0.630 41.496 42.059 0.112 0.000 0.910 228 L HN 0.495 nan 8.230 nan 0.000 0.442 229 A N -1.720 121.187 122.820 0.145 0.000 2.259 229 A HA 0.004 4.324 4.320 0.001 0.000 0.213 229 A C 1.895 179.586 177.584 0.178 0.000 1.209 229 A CA 0.637 52.715 52.037 0.068 0.000 0.910 229 A CB -0.204 18.765 19.000 -0.051 0.000 0.946 229 A HN 0.452 nan 8.150 nan 0.000 0.497 230 T N -3.126 111.612 114.554 0.307 0.000 3.194 230 T HA 0.052 4.402 4.350 0.001 0.000 0.251 230 T C 1.126 176.110 174.700 0.473 0.000 1.132 230 T CA 1.076 63.372 62.100 0.327 0.000 1.028 230 T CB -0.539 68.508 68.868 0.299 0.000 0.976 230 T HN 0.296 nan 8.240 nan 0.000 0.535 231 F N 1.382 121.551 119.950 0.364 0.000 2.453 231 F HA 0.465 4.993 4.527 0.001 0.000 0.284 231 F C 2.181 178.117 175.800 0.227 0.000 1.065 231 F CA 0.405 58.661 58.000 0.428 0.000 1.411 231 F CB -0.415 38.824 39.000 0.398 0.000 1.131 231 F HN 0.176 nan 8.300 nan 0.000 0.582 232 G N -1.306 107.502 108.800 0.015 0.000 2.559 232 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 232 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 232 G C 1.288 176.144 174.900 -0.073 0.000 1.126 232 G CA 1.014 46.027 45.100 -0.146 0.000 0.778 232 G HN 0.519 nan 8.290 nan 0.000 0.543 233 H N -0.081 118.935 119.070 -0.089 0.000 2.344 233 H HA 0.138 4.694 4.556 0.001 0.000 0.307 233 H C 2.252 177.496 175.328 -0.140 0.000 1.057 233 H CA 0.772 56.764 56.048 -0.094 0.000 1.373 233 H CB -0.295 29.434 29.762 -0.056 0.000 1.421 233 H HN 0.117 nan 8.280 nan 0.000 0.532 234 L N 0.126 121.241 121.223 -0.181 0.000 2.189 234 L HA -0.195 4.146 4.340 0.001 0.000 0.214 234 L C 2.029 178.720 176.870 -0.298 0.000 1.097 234 L CA 1.596 56.258 54.840 -0.296 0.000 0.764 234 L CB -0.842 41.122 42.059 -0.159 0.000 0.900 234 L HN 0.485 nan 8.230 nan 0.000 0.436 235 C N -0.955 118.176 119.300 -0.281 0.000 2.500 235 C HA -0.044 4.416 4.460 0.001 0.000 0.279 235 C C 2.650 177.512 174.990 -0.212 0.000 1.288 235 C CA 0.168 59.039 59.018 -0.246 0.000 1.710 235 C CB -0.744 26.816 27.740 -0.301 0.000 2.052 235 C HN 0.423 nan 8.230 nan 0.000 0.488 236 K N 0.728 121.001 120.400 -0.212 0.000 2.209 236 K HA 0.031 4.352 4.320 0.001 0.000 0.204 236 K C 1.657 178.128 176.600 -0.214 0.000 1.048 236 K CA 1.046 57.229 56.287 -0.172 0.000 0.940 236 K CB -0.469 31.959 32.500 -0.121 0.000 0.729 236 K HN 0.557 nan 8.250 nan 0.000 0.451 237 I N 1.185 121.561 120.570 -0.323 0.000 3.419 237 I HA -0.126 4.044 4.170 0.001 0.000 0.286 237 I C 1.130 177.061 176.117 -0.309 0.000 1.268 237 I CA 0.980 62.070 61.300 -0.351 0.000 1.414 237 I CB 0.218 37.897 38.000 -0.536 0.000 1.074 237 I HN 0.123 nan 8.210 nan 0.000 0.457 238 T N -3.966 110.411 114.554 -0.295 0.000 3.044 238 T HA 0.285 4.636 4.350 0.001 0.000 0.260 238 T C 1.508 176.103 174.700 -0.174 0.000 1.019 238 T CA 0.400 62.334 62.100 -0.278 0.000 0.921 238 T CB 0.672 69.328 68.868 -0.353 0.000 1.053 238 T HN 0.373 nan 8.240 nan 0.000 0.533 239 G N 2.168 110.879 108.800 -0.147 0.000 2.238 239 G HA2 -0.331 3.630 3.960 0.001 0.000 0.270 239 G HA3 -0.331 3.630 3.960 0.001 0.000 0.270 239 G C 0.238 175.100 174.900 -0.063 0.000 0.977 239 G CA 0.770 45.812 45.100 -0.097 0.000 0.639 239 G HN 0.606 nan 8.290 nan 0.000 0.544 240 M N 1.533 121.100 119.600 -0.053 0.000 2.245 240 M HA 0.346 4.826 4.480 0.001 0.000 0.330 240 M C 1.520 177.826 176.300 0.011 0.000 1.098 240 M CA 0.473 55.779 55.300 0.011 0.000 1.172 240 M CB 0.811 33.458 32.600 0.078 0.000 1.467 240 M HN 0.515 nan 8.290 nan 0.000 0.454 241 S N 0.563 116.288 115.700 0.042 0.000 2.580 241 S HA -0.020 4.450 4.470 0.001 0.000 0.266 241 S C 1.198 175.829 174.600 0.052 0.000 1.354 241 S CA 0.217 58.441 58.200 0.039 0.000 1.008 241 S CB 0.994 64.228 63.200 0.057 0.000 0.898 241 S HN 0.862 nan 8.310 nan 0.000 0.555 242 T N 0.439 115.021 114.554 0.046 0.000 2.777 242 T HA -0.120 4.231 4.350 0.001 0.000 0.266 242 T C 1.595 176.414 174.700 0.199 0.000 1.040 242 T CA 1.611 63.764 62.100 0.088 0.000 1.141 242 T CB -0.763 68.162 68.868 0.095 0.000 0.868 242 T HN 0.775 nan 8.240 nan 0.000 0.444 243 E N 1.277 121.567 120.200 0.150 0.000 2.107 243 E HA -0.112 4.239 4.350 0.001 0.000 0.191 243 E C 1.859 178.552 176.600 0.155 0.000 0.982 243 E CA 1.143 57.632 56.400 0.147 0.000 0.809 243 E CB -0.487 29.273 29.700 0.100 0.000 0.756 243 E HN 0.603 nan 8.360 nan 0.000 0.459 244 D N 1.505 121.997 120.400 0.153 0.000 2.097 244 D HA -0.085 4.556 4.640 0.001 0.000 0.197 244 D C 2.301 178.762 176.300 0.269 0.000 0.984 244 D CA 0.914 55.023 54.000 0.182 0.000 0.826 244 D CB -0.208 40.701 40.800 0.181 0.000 0.973 244 D HN 0.029 nan 8.370 nan 0.000 0.460 245 V N 1.629 121.718 119.914 0.291 0.000 2.282 245 V HA -0.270 3.851 4.120 0.001 0.000 0.249 245 V C 2.545 178.903 176.094 0.440 0.000 1.057 245 V CA 2.127 64.664 62.300 0.395 0.000 1.032 245 V CB -1.006 31.033 31.823 0.359 0.000 0.645 245 V HN 0.247 nan 8.190 nan 0.000 0.447 246 T N 0.192 114.982 114.554 0.393 0.000 2.737 246 T HA -0.247 4.103 4.350 0.001 0.000 0.269 246 T C 1.947 176.754 174.700 0.178 0.000 1.040 246 T CA 2.183 64.472 62.100 0.316 0.000 1.142 246 T CB -0.639 68.372 68.868 0.239 0.000 0.861 246 T HN 0.798 nan 8.240 nan 0.000 0.456 247 T N -1.733 112.898 114.554 0.129 0.000 2.915 247 T HA -0.106 4.245 4.350 0.001 0.000 0.269 247 T C 1.524 176.170 174.700 -0.089 0.000 1.071 247 T CA 0.478 62.576 62.100 -0.003 0.000 1.132 247 T CB -0.756 68.082 68.868 -0.051 0.000 0.878 247 T HN 0.555 nan 8.240 nan 0.000 0.479 248 W N 1.524 122.765 121.300 -0.098 0.000 2.961 248 W HA 0.411 5.071 4.660 0.001 0.000 0.240 248 W C 0.261 176.729 176.519 -0.085 0.000 1.305 248 W CA -0.833 56.369 57.345 -0.239 0.000 1.465 248 W CB -0.300 28.658 29.460 -0.838 0.000 1.135 248 W HN 0.222 nan 8.180 nan 0.000 0.688 249 I N 1.896 122.496 120.570 0.051 0.000 2.598 249 I HA -0.106 4.065 4.170 0.001 0.000 0.284 249 I C 0.736 176.747 176.117 -0.176 0.000 1.140 249 I CA 0.767 61.905 61.300 -0.271 0.000 1.420 249 I CB 0.557 38.390 38.000 -0.278 0.000 1.387 249 I HN -0.079 nan 8.210 nan 0.000 0.553 250 L N 5.759 126.860 121.223 -0.203 0.000 3.135 250 L HA 0.276 4.617 4.340 0.001 0.000 0.279 250 L C -0.563 176.254 176.870 -0.089 0.000 1.200 250 L CA -0.108 54.681 54.840 -0.086 0.000 1.016 250 L CB -0.061 42.014 42.059 0.027 0.000 1.391 250 L HN 0.592 nan 8.230 nan 0.000 0.588 251 N N -0.334 118.270 118.700 -0.159 0.000 2.296 251 N HA 0.329 5.070 4.740 0.001 0.000 0.294 251 N C 0.575 176.026 175.510 -0.099 0.000 1.033 251 N CA -0.805 52.183 53.050 -0.104 0.000 0.839 251 N CB 1.708 40.138 38.487 -0.096 0.000 1.395 251 N HN -0.165 nan 8.380 nan 0.000 0.479 252 R N 1.799 122.262 120.500 -0.061 0.000 2.196 252 R HA -0.201 4.139 4.340 0.001 0.000 0.234 252 R C 1.236 177.505 176.300 -0.052 0.000 1.113 252 R CA 1.864 57.933 56.100 -0.050 0.000 0.899 252 R CB -0.430 29.849 30.300 -0.034 0.000 0.863 252 R HN 0.816 nan 8.270 nan 0.000 0.430 253 E N 0.658 120.831 120.200 -0.045 0.000 2.515 253 E HA -0.069 4.282 4.350 0.001 0.000 0.201 253 E C 1.901 178.487 176.600 -0.024 0.000 1.071 253 E CA 0.611 56.991 56.400 -0.033 0.000 0.880 253 E CB -0.329 29.352 29.700 -0.031 0.000 0.828 253 E HN 0.225 nan 8.360 nan 0.000 0.540 254 V N 1.279 121.160 119.914 -0.056 0.000 2.500 254 V HA -0.040 4.080 4.120 0.001 0.000 0.243 254 V C 2.560 178.630 176.094 -0.039 0.000 1.039 254 V CA 1.282 63.554 62.300 -0.047 0.000 1.053 254 V CB -0.607 31.081 31.823 -0.224 0.000 0.695 254 V HN 0.384 nan 8.190 nan 0.000 0.463 255 A N 0.305 123.075 122.820 -0.083 0.000 1.859 255 A HA -0.317 4.003 4.320 0.001 0.000 0.217 255 A C 1.975 179.533 177.584 -0.043 0.000 1.198 255 A CA 2.299 54.298 52.037 -0.063 0.000 0.629 255 A CB -0.924 18.037 19.000 -0.065 0.000 0.830 255 A HN 0.501 nan 8.150 nan 0.000 0.446 256 D N -0.357 120.021 120.400 -0.037 0.000 2.248 256 D HA -0.220 4.421 4.640 0.001 0.000 0.189 256 D C 1.901 178.182 176.300 -0.032 0.000 1.011 256 D CA 2.071 56.054 54.000 -0.029 0.000 0.868 256 D CB -0.450 40.336 40.800 -0.023 0.000 0.931 256 D HN 0.733 nan 8.370 nan 0.000 0.449 257 E N -0.846 119.339 120.200 -0.025 0.000 2.152 257 E HA -0.109 4.241 4.350 0.001 0.000 0.192 257 E C 1.937 178.466 176.600 -0.119 0.000 0.983 257 E CA 0.449 56.823 56.400 -0.043 0.000 0.818 257 E CB -0.068 29.643 29.700 0.018 0.000 0.758 257 E HN 0.164 nan 8.360 nan 0.000 0.467 258 M N 0.827 120.358 119.600 -0.116 0.000 2.175 258 M HA -0.122 4.359 4.480 0.001 0.000 0.264 258 M C 1.906 178.104 176.300 -0.170 0.000 1.063 258 M CA 1.329 56.494 55.300 -0.226 0.000 1.119 258 M CB -0.110 32.416 32.600 -0.122 0.000 1.377 258 M HN -0.060 nan 8.290 nan 0.000 0.415 259 V N 0.559 120.419 119.914 -0.090 0.000 2.214 259 V HA -0.366 3.754 4.120 0.001 0.000 0.245 259 V C 2.407 178.481 176.094 -0.033 0.000 1.047 259 V CA 2.495 64.764 62.300 -0.053 0.000 0.998 259 V CB -1.331 30.471 31.823 -0.033 0.000 0.633 259 V HN 0.686 nan 8.190 nan 0.000 0.446 260 Q N -0.706 119.080 119.800 -0.023 0.000 2.124 260 Q HA -0.344 3.997 4.340 0.001 0.000 0.215 260 Q C 2.178 178.198 176.000 0.032 0.000 1.015 260 Q CA 2.950 58.766 55.803 0.022 0.000 0.890 260 Q CB -0.250 28.468 28.738 -0.033 0.000 0.966 260 Q HN 0.630 nan 8.270 nan 0.000 0.412 261 M N -0.995 118.560 119.600 -0.075 0.000 2.229 261 M HA -0.116 4.365 4.480 0.001 0.000 0.264 261 M C 1.624 178.000 176.300 0.127 0.000 1.063 261 M CA 0.875 56.156 55.300 -0.031 0.000 1.114 261 M CB 0.070 32.577 32.600 -0.156 0.000 1.387 261 M HN 0.298 nan 8.290 nan 0.000 0.420 262 M N 0.068 119.689 119.600 0.034 0.000 2.495 262 M HA 0.171 4.652 4.480 0.001 0.000 0.237 262 M C 0.053 176.405 176.300 0.086 0.000 1.131 262 M CA -0.140 55.191 55.300 0.051 0.000 1.032 262 M CB -0.818 31.767 32.600 -0.024 0.000 1.513 262 M HN 0.154 nan 8.290 nan 0.000 0.488 263 L N 4.898 126.183 121.223 0.104 0.000 2.706 263 L HA -0.004 4.336 4.340 0.001 0.000 0.282 263 L C -1.797 175.101 176.870 0.047 0.000 1.219 263 L CA -0.383 54.469 54.840 0.020 0.000 0.935 263 L CB -0.250 41.723 42.059 -0.143 0.000 1.204 263 L HN 0.035 nan 8.230 nan 0.000 0.491 264 P HA 0.190 nan 4.420 nan 0.000 0.272 264 P C 0.121 177.449 177.300 0.048 0.000 1.230 264 P CA 0.433 63.555 63.100 0.036 0.000 0.788 264 P CB 0.556 32.265 31.700 0.015 0.000 0.949 265 G N 1.621 110.459 108.800 0.062 0.000 2.385 265 G HA2 -0.175 3.785 3.960 0.001 0.000 0.294 265 G HA3 -0.175 3.785 3.960 0.001 0.000 0.294 265 G C 0.277 175.279 174.900 0.171 0.000 1.070 265 G CA -0.230 44.916 45.100 0.076 0.000 1.172 265 G HN 0.565 nan 8.290 nan 0.000 0.516 266 Q N -0.354 119.559 119.800 0.189 0.000 2.036 266 Q HA 0.143 4.484 4.340 0.001 0.000 0.208 266 Q C 0.997 177.149 176.000 0.253 0.000 0.770 266 Q CA 0.365 56.388 55.803 0.367 0.000 0.992 266 Q CB 0.380 29.383 28.738 0.441 0.000 1.209 266 Q HN 0.845 nan 8.270 nan 0.000 0.445 267 E N 0.315 120.526 120.200 0.018 0.000 3.370 267 E HA -0.252 4.098 4.350 0.001 0.000 0.291 267 E C 1.187 177.800 176.600 0.022 0.000 0.916 267 E CA 1.063 57.409 56.400 -0.089 0.000 0.981 267 E CB -2.084 27.410 29.700 -0.344 0.000 1.498 267 E HN 0.601 nan 8.360 nan 0.000 0.452 268 I N -0.022 120.595 120.570 0.077 0.000 2.226 268 I HA -0.211 3.960 4.170 0.001 0.000 0.245 268 I C 1.957 178.126 176.117 0.086 0.000 1.100 268 I CA 2.386 63.735 61.300 0.081 0.000 1.374 268 I CB -0.417 37.613 38.000 0.051 0.000 1.057 268 I HN -0.011 nan 8.210 nan 0.000 0.413 269 D N 1.180 121.616 120.400 0.061 0.000 2.363 269 D HA -0.103 4.537 4.640 0.001 0.000 0.226 269 D C 0.862 177.178 176.300 0.028 0.000 1.020 269 D CA 0.244 54.273 54.000 0.049 0.000 0.892 269 D CB -0.178 40.649 40.800 0.045 0.000 0.900 269 D HN 0.343 nan 8.370 nan 0.000 0.531 270 K N 0.584 120.990 120.400 0.011 0.000 2.202 270 K HA 0.291 4.611 4.320 0.001 0.000 0.264 270 K C 0.926 177.517 176.600 -0.014 0.000 1.010 270 K CA 0.111 56.385 56.287 -0.022 0.000 0.940 270 K CB 1.640 34.100 32.500 -0.067 0.000 0.983 270 K HN -0.011 nan 8.250 nan 0.000 0.475 271 A N 3.548 126.347 122.820 -0.036 0.000 1.830 271 A HA -0.160 4.161 4.320 0.001 0.000 0.214 271 A C -0.143 177.414 177.584 -0.044 0.000 1.218 271 A CA 1.614 53.629 52.037 -0.037 0.000 0.628 271 A CB -0.445 18.502 19.000 -0.089 0.000 0.860 271 A HN 0.773 nan 8.150 nan 0.000 0.454 272 D N -1.217 119.126 120.400 -0.094 0.000 2.440 272 D HA 0.565 5.206 4.640 0.001 0.000 0.239 272 D C -0.535 175.796 176.300 0.050 0.000 1.084 272 D CA 0.142 54.101 54.000 -0.068 0.000 0.843 272 D CB 1.536 42.223 40.800 -0.188 0.000 1.097 272 D HN 0.331 nan 8.370 nan 0.000 0.531 273 S N 1.586 117.294 115.700 0.013 0.000 2.651 273 S HA 0.324 4.795 4.470 0.001 0.000 0.279 273 S C -0.231 174.424 174.600 0.091 0.000 1.148 273 S CA -0.651 57.554 58.200 0.008 0.000 0.837 273 S CB 0.543 63.743 63.200 -0.001 0.000 1.138 273 S HN 0.462 nan 8.310 nan 0.000 0.478 274 Y N 1.326 121.871 120.300 0.408 0.000 2.561 274 Y HA 0.011 4.562 4.550 0.001 0.000 0.291 274 Y C 2.460 178.556 175.900 0.326 0.000 1.141 274 Y CA 0.595 58.982 58.100 0.477 0.000 1.303 274 Y CB 0.031 38.783 38.460 0.486 0.000 1.015 274 Y HN 0.576 nan 8.280 nan 0.000 0.547 275 M N 1.520 121.363 119.600 0.406 0.000 2.082 275 M HA -0.168 4.313 4.480 0.001 0.000 0.258 275 M C -1.122 175.063 176.300 -0.192 0.000 1.069 275 M CA 2.128 57.540 55.300 0.187 0.000 1.102 275 M CB -1.543 31.169 32.600 0.188 0.000 1.336 275 M HN 0.048 nan 8.290 nan 0.000 0.404 276 P HA -0.143 nan 4.420 nan 0.000 0.216 276 P C 0.315 177.083 177.300 -0.888 0.000 1.150 276 P CA 1.525 63.848 63.100 -1.295 0.000 0.837 276 P CB -0.404 30.156 31.700 -1.899 0.000 0.786 277 Y N -0.701 119.460 120.300 -0.232 0.000 2.645 277 Y HA 0.202 4.753 4.550 0.001 0.000 0.307 277 Y C 1.826 177.657 175.900 -0.114 0.000 1.151 277 Y CA -0.538 57.421 58.100 -0.234 0.000 1.291 277 Y CB -1.424 36.772 38.460 -0.440 0.000 1.135 277 Y HN -0.097 nan 8.280 nan 0.000 0.523 278 L N -2.401 118.826 121.223 0.007 0.000 2.189 278 L HA -0.190 4.150 4.340 0.001 0.000 0.214 278 L C 1.603 178.458 176.870 -0.026 0.000 1.097 278 L CA 1.576 56.423 54.840 0.011 0.000 0.764 278 L CB -0.328 41.739 42.059 0.014 0.000 0.900 278 L HN 0.176 nan 8.230 nan 0.000 0.436 279 I N 0.338 120.898 120.570 -0.017 0.000 2.494 279 I HA -0.102 4.069 4.170 0.001 0.000 0.250 279 I C 1.717 177.824 176.117 -0.017 0.000 1.112 279 I CA 1.114 62.407 61.300 -0.013 0.000 1.438 279 I CB -0.696 37.312 38.000 0.013 0.000 1.111 279 I HN 0.305 nan 8.210 nan 0.000 0.431 280 D N 0.211 120.585 120.400 -0.043 0.000 2.289 280 D HA -0.042 4.598 4.640 0.001 0.000 0.207 280 D C 1.647 177.875 176.300 -0.120 0.000 0.966 280 D CA 0.671 54.610 54.000 -0.101 0.000 0.868 280 D CB 0.042 40.751 40.800 -0.152 0.000 0.943 280 D HN 0.134 nan 8.370 nan 0.000 0.514 281 F N 0.362 120.284 119.950 -0.046 0.000 2.811 281 F HA 0.248 4.775 4.527 0.001 0.000 0.301 281 F C 1.813 177.513 175.800 -0.166 0.000 1.151 281 F CA -0.027 57.905 58.000 -0.113 0.000 1.412 281 F CB -0.378 38.551 39.000 -0.119 0.000 1.113 281 F HN -0.056 nan 8.300 nan 0.000 0.579 282 G N 0.766 109.571 108.800 0.009 0.000 2.249 282 G HA2 -0.302 3.659 3.960 0.001 0.000 0.273 282 G HA3 -0.302 3.659 3.960 0.001 0.000 0.273 282 G C 1.074 175.836 174.900 -0.230 0.000 1.036 282 G CA 0.552 45.609 45.100 -0.071 0.000 0.824 282 G HN 0.454 nan 8.290 nan 0.000 0.504 283 L N -0.818 120.188 121.223 -0.361 0.000 2.313 283 L HA 0.258 4.598 4.340 0.001 0.000 0.214 283 L C 1.431 177.975 176.870 -0.544 0.000 1.119 283 L CA 1.286 55.619 54.840 -0.846 0.000 0.809 283 L CB -0.031 41.568 42.059 -0.767 0.000 0.933 283 L HN 0.401 nan 8.230 nan 0.000 0.449 284 S N -0.969 114.581 115.700 -0.251 0.000 2.548 284 S HA 0.334 4.804 4.470 0.001 0.000 0.276 284 S C 0.570 175.123 174.600 -0.078 0.000 1.129 284 S CA -0.433 57.685 58.200 -0.137 0.000 0.931 284 S CB 1.763 64.905 63.200 -0.097 0.000 1.068 284 S HN 0.188 nan 8.310 nan 0.000 0.480 285 S N 2.845 118.514 115.700 -0.052 0.000 2.556 285 S HA 0.372 4.842 4.470 0.001 0.000 0.216 285 S C 0.164 174.747 174.600 -0.028 0.000 0.970 285 S CA -0.201 57.982 58.200 -0.028 0.000 0.912 285 S CB -0.137 63.055 63.200 -0.014 0.000 0.790 285 S HN 0.522 nan 8.310 nan 0.000 0.504 286 K N 1.665 122.037 120.400 -0.047 0.000 2.690 286 K HA 0.369 4.689 4.320 0.001 0.000 0.264 286 K C -0.926 175.614 176.600 -0.099 0.000 1.040 286 K CA -0.001 56.252 56.287 -0.058 0.000 0.946 286 K CB 1.659 34.125 32.500 -0.057 0.000 1.268 286 K HN 0.040 nan 8.250 nan 0.000 0.473 287 S N 4.414 120.068 115.700 -0.078 0.000 2.549 287 S HA 0.271 4.741 4.470 0.001 0.000 0.279 287 S C -1.567 172.888 174.600 -0.242 0.000 1.321 287 S CA -1.117 57.028 58.200 -0.092 0.000 1.054 287 S CB 0.615 63.837 63.200 0.037 0.000 0.899 287 S HN 0.573 nan 8.310 nan 0.000 0.497 288 P HA 0.126 nan 4.420 nan 0.000 0.249 288 P C -0.290 176.538 177.300 -0.787 0.000 1.229 288 P CA 0.441 63.068 63.100 -0.788 0.000 0.788 288 P CB -0.137 30.757 31.700 -1.343 0.000 1.072 289 Y N -0.434 119.800 120.300 -0.110 0.000 2.481 289 Y HA 0.161 4.711 4.550 0.001 0.000 0.247 289 Y C 1.558 177.443 175.900 -0.026 0.000 1.151 289 Y CA -0.478 57.589 58.100 -0.055 0.000 1.238 289 Y CB -0.438 38.023 38.460 0.003 0.000 1.179 289 Y HN -0.090 nan 8.280 nan 0.000 0.524 290 S N -0.113 115.613 115.700 0.043 0.000 2.589 290 S HA 0.006 4.476 4.470 0.001 0.000 0.265 290 S C 1.456 176.052 174.600 -0.006 0.000 1.342 290 S CA -0.020 58.193 58.200 0.022 0.000 1.005 290 S CB 1.332 64.526 63.200 -0.010 0.000 0.909 290 S HN 0.353 nan 8.310 nan 0.000 0.555 291 S N 0.125 115.780 115.700 -0.075 0.000 2.603 291 S HA -0.028 4.442 4.470 0.001 0.000 0.220 291 S C 1.236 175.783 174.600 -0.088 0.000 0.967 291 S CA 0.255 58.344 58.200 -0.185 0.000 0.920 291 S CB -0.923 61.891 63.200 -0.644 0.000 0.773 291 S HN 1.193 nan 8.310 nan 0.000 0.529 292 V N -2.534 117.353 119.914 -0.046 0.000 3.431 292 V HA 0.478 4.599 4.120 0.001 0.000 0.253 292 V C 1.800 177.887 176.094 -0.011 0.000 1.184 292 V CA 0.297 62.585 62.300 -0.020 0.000 1.104 292 V CB -0.288 31.523 31.823 -0.020 0.000 0.799 292 V HN 0.169 nan 8.190 nan 0.000 0.462 293 K N 1.279 121.666 120.400 -0.022 0.000 2.353 293 K HA 0.314 4.635 4.320 0.001 0.000 0.195 293 K C 0.194 176.788 176.600 -0.010 0.000 1.031 293 K CA 0.191 56.457 56.287 -0.035 0.000 1.079 293 K CB 0.197 32.646 32.500 -0.084 0.000 0.857 293 K HN 0.535 nan 8.250 nan 0.000 0.535 294 N N 0.891 119.614 118.700 0.039 0.000 2.642 294 N HA 0.144 4.884 4.740 0.001 0.000 0.308 294 N C -2.399 173.250 175.510 0.233 0.000 1.914 294 N CA -1.078 52.047 53.050 0.124 0.000 0.893 294 N CB 1.479 40.042 38.487 0.126 0.000 1.322 294 N HN -0.091 nan 8.380 nan 0.000 0.490 295 P HA -0.088 nan 4.420 nan 0.000 0.214 295 P C 1.497 178.950 177.300 0.255 0.000 1.162 295 P CA 1.310 64.522 63.100 0.186 0.000 0.879 295 P CB 0.419 32.165 31.700 0.076 0.000 0.786 296 A N -0.773 122.151 122.820 0.174 0.000 1.851 296 A HA -0.240 4.081 4.320 0.001 0.000 0.216 296 A C 2.209 179.987 177.584 0.323 0.000 1.195 296 A CA 1.836 53.982 52.037 0.183 0.000 0.622 296 A CB -1.948 17.098 19.000 0.076 0.000 0.831 296 A HN 0.151 nan 8.150 nan 0.000 0.444 297 F N 0.063 120.134 119.950 0.202 0.000 2.065 297 F HA -0.303 4.224 4.527 0.001 0.000 0.298 297 F C 2.266 178.315 175.800 0.414 0.000 1.112 297 F CA 2.712 60.885 58.000 0.287 0.000 1.212 297 F CB -0.672 38.447 39.000 0.198 0.000 0.975 297 F HN 0.500 nan 8.300 nan 0.000 0.476 298 H N -0.852 118.486 119.070 0.445 0.000 2.289 298 H HA -0.282 4.274 4.556 0.001 0.000 0.296 298 H C 2.094 177.537 175.328 0.192 0.000 1.091 298 H CA 2.587 58.825 56.048 0.316 0.000 1.274 298 H CB -0.885 29.050 29.762 0.289 0.000 1.364 298 H HN 0.410 nan 8.280 nan 0.000 0.490 299 F N -0.553 119.478 119.950 0.135 0.000 2.102 299 F HA -0.199 4.328 4.527 0.001 0.000 0.298 299 F C 2.294 178.101 175.800 0.013 0.000 1.105 299 F CA 1.893 59.920 58.000 0.045 0.000 1.239 299 F CB -0.722 38.337 39.000 0.098 0.000 0.991 299 F HN 0.371 nan 8.300 nan 0.000 0.474 300 W N 1.394 122.731 121.300 0.061 0.000 2.329 300 W HA -0.069 4.591 4.660 0.001 0.000 0.324 300 W C 2.497 178.863 176.519 -0.254 0.000 1.222 300 W CA 2.615 59.925 57.345 -0.059 0.000 1.270 300 W CB -1.180 28.283 29.460 0.005 0.000 1.167 300 W HN 0.088 nan 8.180 nan 0.000 0.467 301 G N -0.211 108.387 108.800 -0.337 0.000 2.469 301 G HA2 -0.384 3.577 3.960 0.001 0.000 0.219 301 G HA3 -0.384 3.577 3.960 0.001 0.000 0.219 301 G C 1.347 175.939 174.900 -0.513 0.000 1.150 301 G CA 1.513 46.227 45.100 -0.642 0.000 0.763 301 G HN 0.398 nan 8.290 nan 0.000 0.561 302 Q N -0.624 118.918 119.800 -0.430 0.000 2.049 302 Q HA 0.076 4.417 4.340 0.001 0.000 0.198 302 Q C 2.433 178.196 176.000 -0.394 0.000 0.971 302 Q CA 0.850 56.427 55.803 -0.376 0.000 0.833 302 Q CB -0.500 27.979 28.738 -0.433 0.000 0.896 302 Q HN 0.390 nan 8.270 nan 0.000 0.434 303 L N 0.027 120.939 121.223 -0.519 0.000 2.013 303 L HA -0.223 4.118 4.340 0.001 0.000 0.212 303 L C 1.913 178.560 176.870 -0.372 0.000 1.073 303 L CA 2.380 56.940 54.840 -0.467 0.000 0.753 303 L CB -1.196 40.493 42.059 -0.618 0.000 0.890 303 L HN 0.250 nan 8.230 nan 0.000 0.432 304 T N 0.152 114.405 114.554 -0.502 0.000 2.607 304 T HA -0.241 4.109 4.350 0.001 0.000 0.267 304 T C 1.912 176.332 174.700 -0.467 0.000 1.049 304 T CA 1.861 63.629 62.100 -0.553 0.000 1.162 304 T CB -0.837 67.517 68.868 -0.857 0.000 0.863 304 T HN 0.573 nan 8.240 nan 0.000 0.424 305 A N 1.105 123.656 122.820 -0.448 0.000 1.948 305 A HA -0.102 4.219 4.320 0.001 0.000 0.220 305 A C 2.270 179.697 177.584 -0.261 0.000 1.177 305 A CA 1.704 53.522 52.037 -0.364 0.000 0.636 305 A CB -0.912 17.925 19.000 -0.270 0.000 0.815 305 A HN 0.424 nan 8.150 nan 0.000 0.449 306 L N -0.592 120.497 121.223 -0.224 0.000 1.976 306 L HA -0.136 4.205 4.340 0.001 0.000 0.209 306 L C 2.088 178.856 176.870 -0.169 0.000 1.071 306 L CA 1.698 56.441 54.840 -0.161 0.000 0.746 306 L CB -0.483 41.496 42.059 -0.134 0.000 0.890 306 L HN 0.265 nan 8.230 nan 0.000 0.432 307 L N -0.493 120.617 121.223 -0.189 0.000 2.189 307 L HA -0.199 4.141 4.340 0.001 0.000 0.214 307 L C 2.040 178.785 176.870 -0.208 0.000 1.097 307 L CA 1.233 55.952 54.840 -0.203 0.000 0.764 307 L CB -1.456 40.490 42.059 -0.188 0.000 0.900 307 L HN 0.329 nan 8.230 nan 0.000 0.436 308 L N -0.832 120.256 121.223 -0.224 0.000 2.627 308 L HA 0.067 4.407 4.340 0.001 0.000 0.232 308 L C 0.745 177.504 176.870 -0.184 0.000 1.150 308 L CA 0.363 55.073 54.840 -0.216 0.000 0.917 308 L CB -0.843 41.032 42.059 -0.307 0.000 1.104 308 L HN 0.241 nan 8.230 nan 0.000 0.445 309 R N -1.961 118.440 120.500 -0.165 0.000 3.773 309 R HA -0.141 4.199 4.340 0.001 0.000 0.382 309 R C 0.583 176.820 176.300 -0.105 0.000 1.115 309 R CA 0.763 56.785 56.100 -0.130 0.000 0.949 309 R CB -2.758 27.472 30.300 -0.117 0.000 1.576 309 R HN 0.231 nan 8.270 nan 0.000 0.515 310 S N 0.142 115.777 115.700 -0.108 0.000 2.525 310 S HA 0.143 4.614 4.470 0.001 0.000 0.285 310 S C 1.657 176.243 174.600 -0.024 0.000 1.283 310 S CA 0.459 58.632 58.200 -0.045 0.000 1.072 310 S CB 0.705 63.908 63.200 0.006 0.000 0.867 310 S HN 0.358 nan 8.310 nan 0.000 0.492 311 T N 4.915 119.465 114.554 -0.007 0.000 2.698 311 T HA -0.088 4.262 4.350 0.001 0.000 0.260 311 T C 1.964 176.649 174.700 -0.024 0.000 1.044 311 T CA 0.833 62.921 62.100 -0.019 0.000 1.149 311 T CB -0.432 68.424 68.868 -0.019 0.000 0.864 311 T HN 0.717 nan 8.240 nan 0.000 0.419 312 R N 2.093 122.577 120.500 -0.027 0.000 2.133 312 R HA -0.193 4.148 4.340 0.001 0.000 0.245 312 R C 2.505 178.760 176.300 -0.075 0.000 1.137 312 R CA 2.036 58.086 56.100 -0.084 0.000 0.947 312 R CB -0.891 29.279 30.300 -0.217 0.000 0.865 312 R HN 0.451 nan 8.270 nan 0.000 0.437 313 A N 0.865 123.659 122.820 -0.043 0.000 2.172 313 A HA -0.100 4.220 4.320 0.001 0.000 0.216 313 A C 2.117 179.667 177.584 -0.056 0.000 1.154 313 A CA 0.986 52.988 52.037 -0.059 0.000 0.701 313 A CB -0.581 18.387 19.000 -0.053 0.000 0.789 313 A HN 0.470 nan 8.150 nan 0.000 0.465 314 R N -0.048 120.427 120.500 -0.042 0.000 2.133 314 R HA -0.178 4.162 4.340 0.001 0.000 0.247 314 R C 0.408 176.695 176.300 -0.020 0.000 1.151 314 R CA 1.814 57.895 56.100 -0.032 0.000 0.971 314 R CB -0.074 30.209 30.300 -0.029 0.000 0.866 314 R HN 0.507 nan 8.270 nan 0.000 0.447 315 N N -0.811 117.877 118.700 -0.020 0.000 2.200 315 N HA 0.137 4.878 4.740 0.001 0.000 0.224 315 N C -0.656 174.863 175.510 0.014 0.000 1.179 315 N CA 0.268 53.316 53.050 -0.003 0.000 0.877 315 N CB 1.218 39.699 38.487 -0.010 0.000 1.072 315 N HN 0.153 nan 8.380 nan 0.000 0.519 316 A N 1.646 124.472 122.820 0.009 0.000 2.406 316 A HA 0.303 4.623 4.320 0.001 0.000 0.243 316 A C 0.802 178.442 177.584 0.094 0.000 1.082 316 A CA -0.224 51.849 52.037 0.059 0.000 0.786 316 A CB 0.429 19.425 19.000 -0.005 0.000 1.029 316 A HN 0.214 nan 8.150 nan 0.000 0.495 317 R N 1.685 122.288 120.500 0.172 0.000 2.428 317 R HA 0.288 4.629 4.340 0.001 0.000 0.294 317 R C -0.462 175.971 176.300 0.221 0.000 1.000 317 R CA -0.483 55.713 56.100 0.160 0.000 0.960 317 R CB 0.500 30.879 30.300 0.132 0.000 1.076 317 R HN 0.802 nan 8.270 nan 0.000 0.475 318 Q N 4.250 124.171 119.800 0.203 0.000 2.344 318 Q HA 0.267 4.607 4.340 0.001 0.000 0.253 318 Q C -2.047 174.113 176.000 0.267 0.000 1.050 318 Q CA -1.665 54.308 55.803 0.283 0.000 0.912 318 Q CB 0.746 29.621 28.738 0.229 0.000 1.258 318 Q HN 0.393 nan 8.270 nan 0.000 0.443 319 P HA 0.045 nan 4.420 nan 0.000 0.271 319 P C -1.088 176.333 177.300 0.202 0.000 1.233 319 P CA -0.021 63.204 63.100 0.209 0.000 0.789 319 P CB 0.652 32.471 31.700 0.199 0.000 0.951 320 D N 0.463 120.940 120.400 0.127 0.000 2.272 320 D HA 0.168 4.808 4.640 0.001 0.000 0.247 320 D C -0.225 176.078 176.300 0.004 0.000 0.990 320 D CA -0.042 54.035 54.000 0.128 0.000 0.931 320 D CB 0.492 41.352 40.800 0.101 0.000 1.195 320 D HN 0.332 nan 8.370 nan 0.000 0.477 321 D N 0.165 120.542 120.400 -0.039 0.000 2.772 321 D HA -0.156 4.485 4.640 0.001 0.000 0.233 321 D C 0.017 176.177 176.300 -0.232 0.000 1.143 321 D CA 0.663 54.592 54.000 -0.118 0.000 0.700 321 D CB -1.428 39.341 40.800 -0.051 0.000 1.076 321 D HN 0.429 nan 8.370 nan 0.000 0.430 322 I N -3.439 116.840 120.570 -0.485 0.000 2.863 322 I HA 0.478 4.649 4.170 0.001 0.000 0.311 322 I C 0.403 176.061 176.117 -0.765 0.000 1.026 322 I CA -1.124 59.852 61.300 -0.541 0.000 1.077 322 I CB 1.921 39.630 38.000 -0.483 0.000 1.262 322 I HN -0.196 nan 8.210 nan 0.000 0.461 323 E N 2.438 122.359 120.200 -0.464 0.000 1.865 323 E HA 0.125 4.475 4.350 0.001 0.000 0.269 323 E C -0.255 176.146 176.600 -0.332 0.000 1.177 323 E CA -0.148 56.048 56.400 -0.340 0.000 0.932 323 E CB 0.159 29.769 29.700 -0.151 0.000 1.066 323 E HN 0.668 nan 8.360 nan 0.000 0.405 324 Y N 1.562 121.748 120.300 -0.190 0.000 2.145 324 Y HA -0.175 4.375 4.550 0.001 0.000 0.286 324 Y C 1.881 177.779 175.900 -0.004 0.000 1.145 324 Y CA 1.136 59.087 58.100 -0.249 0.000 1.148 324 Y CB 0.109 38.464 38.460 -0.175 0.000 0.981 324 Y HN 0.355 nan 8.280 nan 0.000 0.507 325 T N -1.444 113.232 114.554 0.204 0.000 3.607 325 T HA 0.248 4.598 4.350 0.001 0.000 0.225 325 T C 0.545 175.347 174.700 0.169 0.000 0.904 325 T CA 0.346 62.569 62.100 0.204 0.000 0.962 325 T CB -0.053 68.915 68.868 0.167 0.000 1.221 325 T HN 0.172 nan 8.240 nan 0.000 0.641 326 S N -0.428 115.375 115.700 0.172 0.000 2.961 326 S HA 0.113 4.584 4.470 0.001 0.000 0.253 326 S C 1.330 176.056 174.600 0.209 0.000 1.029 326 S CA -0.360 57.934 58.200 0.158 0.000 1.087 326 S CB -0.040 63.215 63.200 0.091 0.000 0.932 326 S HN 0.261 nan 8.310 nan 0.000 0.418 327 L N 3.053 124.407 121.223 0.218 0.000 1.989 327 L HA -0.091 4.249 4.340 0.001 0.000 0.211 327 L C 2.917 180.099 176.870 0.519 0.000 1.071 327 L CA 2.773 57.844 54.840 0.386 0.000 0.749 327 L CB -2.154 40.130 42.059 0.375 0.000 0.890 327 L HN 0.639 nan 8.230 nan 0.000 0.431 328 T N -4.342 110.524 114.554 0.519 0.000 2.622 328 T HA -0.223 4.127 4.350 0.001 0.000 0.266 328 T C 1.847 176.777 174.700 0.383 0.000 1.047 328 T CA 1.998 64.386 62.100 0.480 0.000 1.159 328 T CB -1.069 68.103 68.868 0.507 0.000 0.863 328 T HN 0.197 nan 8.240 nan 0.000 0.422 329 T N 2.057 116.811 114.554 0.333 0.000 2.778 329 T HA -0.006 4.345 4.350 0.001 0.000 0.269 329 T C 2.311 177.135 174.700 0.205 0.000 1.050 329 T CA 1.407 63.671 62.100 0.274 0.000 1.137 329 T CB -0.758 68.259 68.868 0.249 0.000 0.860 329 T HN 0.642 nan 8.240 nan 0.000 0.468 330 A N 0.729 123.708 122.820 0.265 0.000 2.016 330 A HA 0.322 4.642 4.320 0.001 0.000 0.217 330 A C 2.544 180.373 177.584 0.409 0.000 1.162 330 A CA 1.377 53.609 52.037 0.326 0.000 0.662 330 A CB -0.854 18.380 19.000 0.389 0.000 0.812 330 A HN 0.503 nan 8.150 nan 0.000 0.450 331 G N -0.488 108.502 108.800 0.317 0.000 2.408 331 G HA2 -0.063 3.897 3.960 0.001 0.000 0.215 331 G HA3 -0.063 3.897 3.960 0.001 0.000 0.215 331 G C 1.531 176.432 174.900 0.001 0.000 1.156 331 G CA 0.718 45.840 45.100 0.036 0.000 0.793 331 G HN 0.369 nan 8.290 nan 0.000 0.535 332 L N -0.328 120.956 121.223 0.102 0.000 1.989 332 L HA -0.062 4.278 4.340 0.001 0.000 0.211 332 L C 2.762 179.656 176.870 0.041 0.000 1.071 332 L CA 1.225 56.100 54.840 0.058 0.000 0.749 332 L CB -0.269 41.870 42.059 0.133 0.000 0.890 332 L HN 0.263 nan 8.230 nan 0.000 0.431 333 L N -0.771 120.499 121.223 0.079 0.000 1.970 333 L HA -0.326 4.015 4.340 0.001 0.000 0.212 333 L C 2.473 179.275 176.870 -0.114 0.000 1.071 333 L CA 1.972 56.861 54.840 0.081 0.000 0.751 333 L CB -1.146 40.970 42.059 0.095 0.000 0.889 333 L HN 0.278 nan 8.230 nan 0.000 0.432 334 Y N 0.394 120.487 120.300 -0.345 0.000 2.151 334 Y HA -0.302 4.249 4.550 0.001 0.000 0.284 334 Y C 2.341 177.755 175.900 -0.811 0.000 1.166 334 Y CA 1.500 59.026 58.100 -0.956 0.000 1.163 334 Y CB -1.044 37.050 38.460 -0.610 0.000 0.974 334 Y HN 0.320 nan 8.280 nan 0.000 0.511 335 A N -0.775 121.780 122.820 -0.441 0.000 1.873 335 A HA -0.239 4.082 4.320 0.001 0.000 0.215 335 A C 2.291 179.674 177.584 -0.335 0.000 1.186 335 A CA 1.398 53.179 52.037 -0.427 0.000 0.616 335 A CB -1.692 17.155 19.000 -0.254 0.000 0.823 335 A HN 0.631 nan 8.150 nan 0.000 0.442 336 Y N 0.644 120.703 120.300 -0.402 0.000 2.256 336 Y HA -0.145 4.405 4.550 0.001 0.000 0.288 336 Y C 2.513 177.997 175.900 -0.692 0.000 1.155 336 Y CA 1.183 58.937 58.100 -0.578 0.000 1.203 336 Y CB -0.218 38.047 38.460 -0.325 0.000 0.980 336 Y HN 0.365 nan 8.280 nan 0.000 0.530 337 A N -0.212 122.045 122.820 -0.938 0.000 1.824 337 A HA -0.189 4.131 4.320 0.001 0.000 0.215 337 A C 2.237 179.399 177.584 -0.703 0.000 1.209 337 A CA 2.185 53.438 52.037 -1.307 0.000 0.614 337 A CB -1.435 16.564 19.000 -1.669 0.000 0.852 337 A HN 0.273 nan 8.150 nan 0.000 0.447 338 V N 0.334 119.887 119.914 -0.602 0.000 2.363 338 V HA -0.307 3.814 4.120 0.001 0.000 0.254 338 V C 2.675 178.553 176.094 -0.360 0.000 1.074 338 V CA 2.269 64.320 62.300 -0.415 0.000 1.069 338 V CB -1.665 29.870 31.823 -0.480 0.000 0.659 338 V HN 0.688 nan 8.190 nan 0.000 0.455 339 G N -0.332 108.198 108.800 -0.451 0.000 2.394 339 G HA2 -0.193 3.768 3.960 0.001 0.000 0.215 339 G HA3 -0.193 3.768 3.960 0.001 0.000 0.215 339 G C 1.815 176.487 174.900 -0.379 0.000 1.165 339 G CA 1.155 46.043 45.100 -0.352 0.000 0.784 339 G HN 0.672 nan 8.290 nan 0.000 0.535 340 S N 0.183 115.534 115.700 -0.581 0.000 2.439 340 S HA 0.078 4.549 4.470 0.001 0.000 0.224 340 S C 1.391 175.841 174.600 -0.250 0.000 1.029 340 S CA 0.780 58.699 58.200 -0.468 0.000 0.946 340 S CB -0.154 62.601 63.200 -0.742 0.000 0.797 340 S HN 0.504 nan 8.310 nan 0.000 0.504 341 S N 1.985 117.561 115.700 -0.206 0.000 2.466 341 S HA 0.795 5.265 4.470 0.001 0.000 0.313 341 S C 0.080 174.628 174.600 -0.087 0.000 1.078 341 S CA -0.586 57.558 58.200 -0.093 0.000 1.115 341 S CB 0.573 63.776 63.200 0.003 0.000 1.006 341 S HN 0.657 nan 8.310 nan 0.000 0.487 342 A N 3.266 126.039 122.820 -0.079 0.000 2.386 342 A HA 0.292 4.613 4.320 0.001 0.000 0.246 342 A C 0.999 178.555 177.584 -0.047 0.000 1.089 342 A CA -0.346 51.650 52.037 -0.068 0.000 0.790 342 A CB 0.039 19.005 19.000 -0.056 0.000 1.042 342 A HN 0.828 nan 8.150 nan 0.000 0.497 343 D N 0.028 120.401 120.400 -0.045 0.000 2.098 343 D HA -0.018 4.622 4.640 0.001 0.000 0.207 343 D C 0.149 176.434 176.300 -0.026 0.000 0.979 343 D CA 0.868 54.850 54.000 -0.031 0.000 0.878 343 D CB -0.346 40.433 40.800 -0.035 0.000 1.028 343 D HN 0.357 nan 8.370 nan 0.000 0.452 344 L N -0.016 121.190 121.223 -0.028 0.000 2.728 344 L HA -0.149 4.191 4.340 0.001 0.000 0.527 344 L C -0.747 176.112 176.870 -0.020 0.000 1.002 344 L CA 0.262 55.088 54.840 -0.023 0.000 1.273 344 L CB -1.579 40.468 42.059 -0.021 0.000 1.435 344 L HN 0.562 nan 8.230 nan 0.000 0.711 345 A N 4.172 126.979 122.820 -0.022 0.000 2.562 345 A HA 0.421 4.741 4.320 0.001 0.000 0.305 345 A C -0.330 177.234 177.584 -0.034 0.000 1.059 345 A CA -0.363 51.660 52.037 -0.024 0.000 0.835 345 A CB 1.044 20.028 19.000 -0.028 0.000 1.299 345 A HN 0.709 nan 8.150 nan 0.000 0.392 346 Q N 1.130 120.915 119.800 -0.025 0.000 2.333 346 Q HA 0.138 4.479 4.340 0.001 0.000 0.299 346 Q C 0.292 176.243 176.000 -0.081 0.000 1.067 346 Q CA 0.544 56.330 55.803 -0.028 0.000 0.943 346 Q CB 0.535 29.265 28.738 -0.013 0.000 1.233 346 Q HN 0.719 nan 8.270 nan 0.000 0.401 347 Q N 2.742 122.465 119.800 -0.128 0.000 2.532 347 Q HA 0.183 4.523 4.340 0.001 0.000 0.247 347 Q C -0.364 175.304 176.000 -0.554 0.000 0.872 347 Q CA 0.688 56.266 55.803 -0.376 0.000 0.963 347 Q CB 0.679 29.118 28.738 -0.497 0.000 1.159 347 Q HN 0.539 nan 8.270 nan 0.000 0.598 348 F N 0.180 120.127 119.950 -0.005 0.000 2.598 348 F HA 0.542 5.070 4.527 0.001 0.000 0.327 348 F C 0.507 176.302 175.800 -0.009 0.000 1.057 348 F CA -0.978 57.018 58.000 -0.006 0.000 0.957 348 F CB 1.666 40.662 39.000 -0.008 0.000 1.278 348 F HN 0.126 nan 8.300 nan 0.000 0.484 349 C N -1.363 118.053 119.300 0.193 0.000 3.254 349 C HA 0.834 5.294 4.460 0.001 0.000 0.374 349 C C -1.154 173.873 174.990 0.063 0.000 1.710 349 C CA -0.973 58.099 59.018 0.090 0.000 1.149 349 C CB 1.407 29.174 27.740 0.044 0.000 2.019 349 C HN 0.659 nan 8.230 nan 0.000 0.427 350 V N 1.335 121.267 119.914 0.029 0.000 2.637 350 V HA 0.665 4.785 4.120 0.001 0.000 0.296 350 V C 1.195 177.292 176.094 0.006 0.000 1.118 350 V CA 0.596 62.907 62.300 0.018 0.000 1.230 350 V CB -0.312 31.516 31.823 0.009 0.000 1.360 350 V HN 2.413 nan 8.190 nan 0.000 0.620 351 G N 1.866 110.671 108.800 0.009 0.000 2.284 351 G HA2 -0.281 3.679 3.960 0.001 0.000 0.261 351 G HA3 -0.281 3.679 3.960 0.001 0.000 0.261 351 G C 0.064 174.950 174.900 -0.023 0.000 0.997 351 G CA 0.613 45.713 45.100 0.001 0.000 0.621 351 G HN 0.826 nan 8.290 nan 0.000 0.534 352 D N 0.716 121.094 120.400 -0.036 0.000 2.414 352 D HA 0.539 5.179 4.640 0.001 0.000 0.232 352 D C -0.121 176.126 176.300 -0.089 0.000 1.070 352 D CA -0.397 53.557 54.000 -0.077 0.000 0.839 352 D CB 0.011 40.775 40.800 -0.060 0.000 1.079 352 D HN 0.726 nan 8.370 nan 0.000 0.521 353 N N 1.015 119.617 118.700 -0.163 0.000 2.308 353 N HA 0.205 4.946 4.740 0.001 0.000 0.283 353 N C -1.047 174.329 175.510 -0.224 0.000 1.105 353 N CA -1.157 51.813 53.050 -0.135 0.000 0.840 353 N CB 1.771 40.228 38.487 -0.049 0.000 1.633 353 N HN 0.086 nan 8.380 nan 0.000 0.476 354 K N 2.499 122.834 120.400 -0.109 0.000 2.351 354 K HA 0.018 4.338 4.320 0.001 0.000 0.287 354 K C -0.933 175.692 176.600 0.041 0.000 1.068 354 K CA -0.146 56.094 56.287 -0.079 0.000 0.998 354 K CB -0.037 32.447 32.500 -0.027 0.000 0.968 354 K HN 0.662 nan 8.250 nan 0.000 0.464 355 Y N 3.753 124.048 120.300 -0.008 0.000 2.674 355 Y HA -0.125 4.426 4.550 0.001 0.000 0.354 355 Y C 2.133 178.027 175.900 -0.010 0.000 1.089 355 Y CA -0.474 57.620 58.100 -0.009 0.000 1.444 355 Y CB 0.558 39.013 38.460 -0.007 0.000 1.187 355 Y HN 0.779 nan 8.280 nan 0.000 0.523 356 T N 3.428 118.070 114.554 0.146 0.000 2.649 356 T HA -0.153 4.198 4.350 0.001 0.000 0.268 356 T C -1.224 173.509 174.700 0.055 0.000 1.036 356 T CA 0.425 62.567 62.100 0.071 0.000 1.157 356 T CB -0.915 67.978 68.868 0.041 0.000 0.861 356 T HN 0.309 nan 8.240 nan 0.000 0.445 357 P HA 0.223 nan 4.420 nan 0.000 0.269 357 P C 0.074 177.399 177.300 0.041 0.000 1.209 357 P CA -0.099 63.020 63.100 0.032 0.000 0.776 357 P CB 0.544 32.253 31.700 0.015 0.000 0.876 358 D N 1.708 122.122 120.400 0.024 0.000 3.066 358 D HA 0.089 4.730 4.640 0.001 0.000 0.225 358 D C -0.606 175.703 176.300 0.015 0.000 1.397 358 D CA 0.180 54.194 54.000 0.023 0.000 1.344 358 D CB -0.015 40.794 40.800 0.015 0.000 0.934 358 D HN 0.407 nan 8.370 nan 0.000 0.202 359 D N 0.409 120.814 120.400 0.008 0.000 3.118 359 D HA 0.140 4.780 4.640 0.001 0.000 0.286 359 D C -1.112 175.188 176.300 0.000 0.000 1.255 359 D CA -0.490 53.512 54.000 0.004 0.000 0.748 359 D CB 0.480 41.283 40.800 0.005 0.000 1.332 359 D HN 0.069 nan 8.370 nan 0.000 0.575 360 S N -0.256 115.443 115.700 -0.002 0.000 3.072 360 S HA 0.430 4.900 4.470 0.001 0.000 0.306 360 S C 0.698 175.293 174.600 -0.010 0.000 1.207 360 S CA -0.366 57.830 58.200 -0.007 0.000 1.008 360 S CB 0.248 63.442 63.200 -0.009 0.000 1.390 360 S HN 0.432 nan 8.310 nan 0.000 0.523 361 T N 0.807 115.356 114.554 -0.007 0.000 1.850 361 T HA 0.914 5.265 4.350 0.001 0.000 0.176 361 T C 0.854 175.550 174.700 -0.007 0.000 0.702 361 T CA -0.110 61.986 62.100 -0.008 0.000 1.184 361 T CB -0.083 68.782 68.868 -0.004 0.000 3.221 361 T HN 1.374 nan 8.240 nan 0.000 0.405 362 G N -0.641 108.157 108.800 -0.003 0.000 2.293 362 G HA2 0.360 4.321 3.960 0.001 0.000 0.282 362 G HA3 0.360 4.321 3.960 0.001 0.000 0.282 362 G C 0.345 175.247 174.900 0.003 0.000 1.299 362 G CA 0.068 45.168 45.100 -0.000 0.000 1.018 362 G HN 1.090 nan 8.290 nan 0.000 0.478 363 G N -0.910 107.893 108.800 0.005 0.000 3.044 363 G HA2 0.397 4.358 3.960 0.001 0.000 0.223 363 G HA3 0.397 4.358 3.960 0.001 0.000 0.223 363 G C 1.223 176.131 174.900 0.013 0.000 1.123 363 G CA 0.438 45.543 45.100 0.009 0.000 0.765 363 G HN 0.670 nan 8.290 nan 0.000 0.546 364 L N 2.145 123.376 121.223 0.013 0.000 2.718 364 L HA 0.078 4.419 4.340 0.001 0.000 0.242 364 L C 2.783 179.667 176.870 0.024 0.000 1.203 364 L CA 0.369 55.221 54.840 0.021 0.000 1.011 364 L CB -0.270 41.799 42.059 0.017 0.000 1.250 364 L HN 0.343 nan 8.230 nan 0.000 0.437 365 T N -2.037 112.528 114.554 0.019 0.000 2.668 365 T HA -0.267 4.083 4.350 0.001 0.000 0.265 365 T C 1.038 175.756 174.700 0.029 0.000 1.041 365 T CA 2.189 64.299 62.100 0.017 0.000 1.160 365 T CB -0.155 68.722 68.868 0.015 0.000 0.857 365 T HN 0.351 nan 8.240 nan 0.000 0.455 366 T N -0.352 114.226 114.554 0.041 0.000 2.885 366 T HA 0.482 4.833 4.350 0.001 0.000 0.285 366 T C -0.110 174.646 174.700 0.094 0.000 1.019 366 T CA -0.047 62.087 62.100 0.056 0.000 1.010 366 T CB 0.860 69.750 68.868 0.037 0.000 1.022 366 T HN 0.479 nan 8.240 nan 0.000 0.466 367 N N 0.348 119.134 118.700 0.144 0.000 2.857 367 N HA -0.163 4.577 4.740 0.001 0.000 0.242 367 N C -0.044 175.685 175.510 0.364 0.000 0.983 367 N CA 1.166 54.367 53.050 0.250 0.000 0.934 367 N CB -1.519 37.049 38.487 0.134 0.000 1.115 367 N HN 0.874 nan 8.380 nan 0.000 0.593 368 A N 0.986 123.923 122.820 0.196 0.000 2.451 368 A HA 0.411 4.731 4.320 0.001 0.000 0.266 368 A C -1.651 175.891 177.584 -0.069 0.000 1.119 368 A CA -0.657 51.428 52.037 0.079 0.000 0.786 368 A CB 0.217 19.223 19.000 0.011 0.000 1.061 368 A HN 0.093 nan 8.150 nan 0.000 0.503 369 P HA 0.337 nan 4.420 nan 0.000 0.278 369 P C -2.634 174.014 177.300 -1.086 0.000 1.238 369 P CA -1.334 60.970 63.100 -1.327 0.000 0.794 369 P CB -0.036 30.891 31.700 -1.288 0.000 0.955 370 P HA 0.017 nan 4.420 nan 0.000 0.270 370 P C 1.102 178.053 177.300 -0.583 0.000 1.221 370 P CA 0.141 62.674 63.100 -0.945 0.000 0.788 370 P CB 0.393 31.357 31.700 -1.228 0.000 0.904 371 Q N 0.209 119.830 119.800 -0.297 0.000 1.922 371 Q HA 0.020 4.361 4.340 0.001 0.000 0.201 371 Q C 1.627 177.620 176.000 -0.012 0.000 0.979 371 Q CA 1.680 57.407 55.803 -0.127 0.000 0.841 371 Q CB -0.834 27.855 28.738 -0.082 0.000 0.903 371 Q HN 0.645 nan 8.270 nan 0.000 0.431 372 G N 0.004 108.837 108.800 0.055 0.000 3.137 372 G HA2 0.208 4.168 3.960 0.001 0.000 0.163 372 G HA3 0.208 4.168 3.960 0.001 0.000 0.163 372 G C -0.104 175.010 174.900 0.357 0.000 1.602 372 G CA -0.508 44.681 45.100 0.148 0.000 1.067 372 G HN 0.111 nan 8.290 nan 0.000 0.568 373 R N 0.173 120.873 120.500 0.334 0.000 2.903 373 R HA 0.243 4.584 4.340 0.001 0.000 0.363 373 R C -1.190 175.434 176.300 0.541 0.000 1.161 373 R CA -0.251 56.123 56.100 0.455 0.000 1.109 373 R CB 0.526 30.989 30.300 0.271 0.000 1.399 373 R HN 0.415 nan 8.270 nan 0.000 0.587 374 D N -0.342 120.354 120.400 0.493 0.000 2.277 374 D HA 0.063 4.703 4.640 0.001 0.000 0.249 374 D C 1.393 177.829 176.300 0.226 0.000 1.134 374 D CA -0.298 53.873 54.000 0.286 0.000 0.863 374 D CB 1.561 42.447 40.800 0.143 0.000 1.143 374 D HN -0.158 nan 8.370 nan 0.000 0.458 375 V N 3.409 123.192 119.914 -0.217 0.000 2.392 375 V HA -0.227 3.894 4.120 0.001 0.000 0.249 375 V C 2.104 178.037 176.094 -0.269 0.000 1.059 375 V CA 1.415 63.283 62.300 -0.719 0.000 1.051 375 V CB -0.598 30.710 31.823 -0.858 0.000 0.658 375 V HN 0.594 nan 8.190 nan 0.000 0.455 376 V N -0.470 119.378 119.914 -0.111 0.000 2.407 376 V HA -0.159 3.961 4.120 0.001 0.000 0.245 376 V C 2.388 178.512 176.094 0.049 0.000 1.041 376 V CA 1.574 63.856 62.300 -0.030 0.000 1.040 376 V CB -0.697 31.111 31.823 -0.026 0.000 0.671 376 V HN 0.527 nan 8.190 nan 0.000 0.455 377 E N -0.668 119.569 120.200 0.061 0.000 2.058 377 E HA -0.252 4.098 4.350 0.001 0.000 0.194 377 E C 2.059 178.710 176.600 0.084 0.000 0.997 377 E CA 2.000 58.417 56.400 0.029 0.000 0.801 377 E CB -0.194 29.480 29.700 -0.044 0.000 0.746 377 E HN 0.722 nan 8.360 nan 0.000 0.450 378 W N 0.977 122.358 121.300 0.135 0.000 2.407 378 W HA -0.031 4.630 4.660 0.001 0.000 0.305 378 W C 2.244 178.982 176.519 0.365 0.000 1.196 378 W CA 0.311 57.832 57.345 0.294 0.000 1.311 378 W CB -0.540 29.133 29.460 0.355 0.000 1.135 378 W HN 0.033 nan 8.180 nan 0.000 0.514 379 L N 0.095 121.554 121.223 0.392 0.000 2.051 379 L HA -0.233 4.107 4.340 0.001 0.000 0.214 379 L C 2.533 179.590 176.870 0.311 0.000 1.076 379 L CA 1.822 56.830 54.840 0.279 0.000 0.758 379 L CB -1.184 40.920 42.059 0.074 0.000 0.890 379 L HN 0.176 nan 8.230 nan 0.000 0.433 380 G N -1.385 107.557 108.800 0.237 0.000 2.404 380 G HA2 -0.345 3.616 3.960 0.001 0.000 0.215 380 G HA3 -0.345 3.616 3.960 0.001 0.000 0.215 380 G C 1.219 176.250 174.900 0.218 0.000 1.174 380 G CA 0.576 45.782 45.100 0.176 0.000 0.780 380 G HN 0.598 nan 8.290 nan 0.000 0.537 381 W N 0.431 121.790 121.300 0.098 0.000 2.392 381 W HA 0.044 4.704 4.660 0.001 0.000 0.279 381 W C 1.895 178.532 176.519 0.198 0.000 1.225 381 W CA 0.928 58.323 57.345 0.084 0.000 1.233 381 W CB -0.192 29.253 29.460 -0.026 0.000 1.122 381 W HN 0.110 nan 8.180 nan 0.000 0.561 382 F N 1.326 121.370 119.950 0.157 0.000 2.149 382 F HA -0.093 4.434 4.527 0.001 0.000 0.294 382 F C 2.473 178.213 175.800 -0.100 0.000 1.095 382 F CA 2.013 60.003 58.000 -0.017 0.000 1.276 382 F CB -0.712 38.431 39.000 0.238 0.000 1.023 382 F HN -0.261 nan 8.300 nan 0.000 0.480 383 E N 0.447 120.711 120.200 0.105 0.000 2.136 383 E HA -0.317 4.034 4.350 0.001 0.000 0.202 383 E C 1.840 178.348 176.600 -0.153 0.000 1.019 383 E CA 1.984 58.375 56.400 -0.014 0.000 0.819 383 E CB -0.601 29.125 29.700 0.043 0.000 0.739 383 E HN 0.465 nan 8.360 nan 0.000 0.458 384 D N 0.312 120.597 120.400 -0.193 0.000 2.092 384 D HA -0.150 4.491 4.640 0.001 0.000 0.193 384 D C 1.323 177.395 176.300 -0.379 0.000 0.994 384 D CA 1.051 54.892 54.000 -0.265 0.000 0.828 384 D CB -0.130 40.484 40.800 -0.310 0.000 0.963 384 D HN -0.028 nan 8.370 nan 0.000 0.450 385 Q N 0.165 119.599 119.800 -0.611 0.000 2.307 385 Q HA 0.169 4.509 4.340 0.001 0.000 0.216 385 Q C -0.511 175.198 176.000 -0.484 0.000 0.931 385 Q CA 0.140 55.586 55.803 -0.594 0.000 0.953 385 Q CB -0.958 27.289 28.738 -0.819 0.000 1.006 385 Q HN 0.322 nan 8.270 nan 0.000 0.472 386 N N 0.114 118.594 118.700 -0.368 0.000 2.829 386 N HA -0.234 4.507 4.740 0.001 0.000 0.250 386 N C -1.093 174.218 175.510 -0.332 0.000 1.090 386 N CA 0.432 53.320 53.050 -0.271 0.000 0.781 386 N CB -0.596 37.771 38.487 -0.201 0.000 1.124 386 N HN 0.320 nan 8.380 nan 0.000 0.559 387 R N -0.829 119.341 120.500 -0.549 0.000 3.158 387 R HA -0.213 4.128 4.340 0.001 0.000 0.244 387 R C -0.604 175.366 176.300 -0.550 0.000 0.900 387 R CA 1.147 56.828 56.100 -0.698 0.000 0.618 387 R CB -1.270 29.004 30.300 -0.043 0.000 1.061 387 R HN 0.455 nan 8.270 nan 0.000 0.471 388 K N 0.669 120.571 120.400 -0.831 0.000 2.575 388 K HA 0.243 4.563 4.320 0.001 0.000 0.255 388 K C -2.664 173.844 176.600 -0.152 0.000 0.953 388 K CA -1.778 54.374 56.287 -0.224 0.000 0.840 388 K CB 1.869 34.285 32.500 -0.140 0.000 1.303 388 K HN -0.207 nan 8.250 nan 0.000 0.438 389 P HA -0.060 nan 4.420 nan 0.000 0.261 389 P C -0.017 177.327 177.300 0.073 0.000 1.183 389 P CA 0.168 63.394 63.100 0.209 0.000 0.761 389 P CB 0.391 32.240 31.700 0.248 0.000 0.785 390 T N 1.690 116.279 114.554 0.058 0.000 2.726 390 T HA 0.192 4.542 4.350 0.001 0.000 0.294 390 T C -1.725 172.994 174.700 0.031 0.000 1.013 390 T CA -1.290 60.830 62.100 0.033 0.000 0.996 390 T CB -0.096 68.831 68.868 0.099 0.000 1.016 390 T HN 0.145 nan 8.240 nan 0.000 0.529 391 P HA 0.053 nan 4.420 nan 0.000 0.218 391 P C 1.101 178.425 177.300 0.041 0.000 1.152 391 P CA 0.832 63.957 63.100 0.042 0.000 0.826 391 P CB -0.035 31.693 31.700 0.046 0.000 0.790 392 D N -0.152 120.282 120.400 0.056 0.000 2.144 392 D HA -0.157 4.484 4.640 0.001 0.000 0.200 392 D C 1.897 178.194 176.300 -0.005 0.000 0.978 392 D CA 1.164 55.213 54.000 0.081 0.000 0.833 392 D CB -0.530 40.369 40.800 0.165 0.000 0.961 392 D HN 0.069 nan 8.370 nan 0.000 0.470 393 M N -1.252 118.186 119.600 -0.269 0.000 2.254 393 M HA -0.007 4.473 4.480 0.001 0.000 0.265 393 M C 2.038 178.229 176.300 -0.182 0.000 1.066 393 M CA 1.077 55.988 55.300 -0.649 0.000 1.123 393 M CB -0.276 31.568 32.600 -1.260 0.000 1.388 393 M HN 0.013 nan 8.290 nan 0.000 0.425 394 M N 0.978 120.538 119.600 -0.068 0.000 2.254 394 M HA -0.103 4.378 4.480 0.001 0.000 0.265 394 M C 2.176 178.480 176.300 0.007 0.000 1.066 394 M CA 1.723 57.024 55.300 0.001 0.000 1.123 394 M CB -0.332 32.314 32.600 0.076 0.000 1.388 394 M HN 0.357 nan 8.290 nan 0.000 0.425 395 Q N -1.121 118.700 119.800 0.036 0.000 2.167 395 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 395 Q C 1.856 177.887 176.000 0.052 0.000 0.970 395 Q CA 1.825 57.659 55.803 0.051 0.000 0.855 395 Q CB -0.644 28.138 28.738 0.074 0.000 0.911 395 Q HN 0.719 nan 8.270 nan 0.000 0.438 396 Y N -0.286 119.985 120.300 -0.048 0.000 2.128 396 Y HA -0.260 4.291 4.550 0.001 0.000 0.284 396 Y C 2.006 177.828 175.900 -0.131 0.000 1.154 396 Y CA 1.763 59.844 58.100 -0.032 0.000 1.149 396 Y CB -0.319 38.188 38.460 0.078 0.000 0.976 396 Y HN 0.200 nan 8.280 nan 0.000 0.505 397 A N 0.275 122.960 122.820 -0.226 0.000 1.908 397 A HA -0.260 4.060 4.320 0.001 0.000 0.218 397 A C 2.246 179.643 177.584 -0.312 0.000 1.181 397 A CA 2.057 53.772 52.037 -0.537 0.000 0.627 397 A CB -0.783 17.456 19.000 -1.268 0.000 0.818 397 A HN 0.540 nan 8.150 nan 0.000 0.445 398 K N -0.526 119.790 120.400 -0.140 0.000 2.026 398 K HA -0.144 4.176 4.320 0.001 0.000 0.208 398 K C 2.292 178.843 176.600 -0.081 0.000 1.048 398 K CA 1.373 57.641 56.287 -0.032 0.000 0.929 398 K CB -0.202 32.307 32.500 0.015 0.000 0.713 398 K HN 0.421 nan 8.250 nan 0.000 0.439 399 R N -0.214 120.210 120.500 -0.127 0.000 2.127 399 R HA -0.114 4.226 4.340 0.001 0.000 0.238 399 R C 2.232 178.416 176.300 -0.193 0.000 1.134 399 R CA 1.183 57.198 56.100 -0.142 0.000 0.975 399 R CB -0.235 29.976 30.300 -0.147 0.000 0.865 399 R HN 0.252 nan 8.270 nan 0.000 0.447 400 A N 0.497 123.144 122.820 -0.289 0.000 2.016 400 A HA -0.064 4.257 4.320 0.001 0.000 0.217 400 A C 2.118 179.610 177.584 -0.154 0.000 1.162 400 A CA 1.384 53.253 52.037 -0.281 0.000 0.662 400 A CB -0.003 18.753 19.000 -0.406 0.000 0.812 400 A HN 0.258 nan 8.150 nan 0.000 0.450 401 V N -2.656 117.201 119.914 -0.096 0.000 3.455 401 V HA 0.247 4.367 4.120 0.001 0.000 0.250 401 V C 1.249 177.332 176.094 -0.018 0.000 1.230 401 V CA 0.368 62.652 62.300 -0.026 0.000 1.105 401 V CB -1.217 30.641 31.823 0.058 0.000 0.850 401 V HN 0.553 nan 8.190 nan 0.000 0.461 402 M N 1.732 121.319 119.600 -0.023 0.000 2.198 402 M HA 0.294 4.775 4.480 0.001 0.000 0.292 402 M C 1.302 177.584 176.300 -0.030 0.000 1.150 402 M CA 1.176 56.464 55.300 -0.020 0.000 1.168 402 M CB 0.038 32.626 32.600 -0.019 0.000 1.388 402 M HN 0.952 nan 8.290 nan 0.000 0.447 403 S N -1.532 114.153 115.700 -0.025 0.000 3.011 403 S HA -0.174 4.297 4.470 0.001 0.000 0.278 403 S C -0.189 174.394 174.600 -0.029 0.000 1.300 403 S CA 1.075 59.259 58.200 -0.027 0.000 1.248 403 S CB -2.385 60.795 63.200 -0.032 0.000 1.517 403 S HN 0.727 nan 8.310 nan 0.000 0.685 404 L N 1.179 122.386 121.223 -0.028 0.000 2.380 404 L HA 0.602 4.942 4.340 0.001 0.000 0.273 404 L C 0.540 177.399 176.870 -0.019 0.000 1.138 404 L CA 0.051 54.876 54.840 -0.025 0.000 0.832 404 L CB 1.227 43.273 42.059 -0.023 0.000 1.124 404 L HN 0.454 nan 8.230 nan 0.000 0.454 405 Q N 0.292 120.081 119.800 -0.019 0.000 2.495 405 Q HA 0.549 4.889 4.340 0.001 0.000 0.287 405 Q C -0.002 175.989 176.000 -0.014 0.000 1.078 405 Q CA 0.028 55.822 55.803 -0.015 0.000 0.793 405 Q CB 2.195 30.924 28.738 -0.015 0.000 1.459 405 Q HN 0.716 nan 8.270 nan 0.000 0.422 406 G N 1.134 109.927 108.800 -0.012 0.000 2.212 406 G HA2 -0.222 3.738 3.960 0.001 0.000 0.255 406 G HA3 -0.222 3.738 3.960 0.001 0.000 0.255 406 G C -0.635 174.260 174.900 -0.009 0.000 1.062 406 G CA -0.082 45.012 45.100 -0.011 0.000 0.815 406 G HN 0.362 nan 8.290 nan 0.000 0.497 407 L N 0.589 121.808 121.223 -0.007 0.000 2.278 407 L HA 0.357 4.697 4.340 0.001 0.000 0.287 407 L C 1.444 178.315 176.870 0.001 0.000 1.072 407 L CA -0.680 54.158 54.840 -0.002 0.000 0.819 407 L CB 0.530 42.588 42.059 -0.002 0.000 1.176 407 L HN 0.257 nan 8.230 nan 0.000 0.435 408 R N 2.058 122.561 120.500 0.004 0.000 2.738 408 R HA 0.123 4.463 4.340 0.001 0.000 0.268 408 R C 0.005 176.315 176.300 0.017 0.000 1.062 408 R CA -0.245 55.860 56.100 0.009 0.000 1.158 408 R CB 0.675 30.980 30.300 0.009 0.000 1.046 408 R HN 0.527 nan 8.270 nan 0.000 0.493 409 E N 1.221 121.433 120.200 0.019 0.000 2.283 409 E HA 0.022 4.372 4.350 0.001 0.000 0.271 409 E C -0.381 176.242 176.600 0.039 0.000 1.031 409 E CA -0.517 55.897 56.400 0.025 0.000 0.868 409 E CB 0.668 30.378 29.700 0.018 0.000 1.094 409 E HN 0.314 nan 8.360 nan 0.000 0.401 410 K N 1.324 121.754 120.400 0.050 0.000 3.071 410 K HA -0.148 4.172 4.320 0.001 0.000 0.265 410 K C -0.964 175.688 176.600 0.086 0.000 1.060 410 K CA 1.068 57.398 56.287 0.070 0.000 0.767 410 K CB -1.894 30.644 32.500 0.063 0.000 1.241 410 K HN 0.753 nan 8.250 nan 0.000 0.486 411 T N -2.429 112.176 114.554 0.084 0.000 2.950 411 T HA 0.547 4.897 4.350 0.001 0.000 0.288 411 T C 1.503 176.267 174.700 0.107 0.000 1.035 411 T CA -0.480 61.669 62.100 0.083 0.000 1.028 411 T CB 1.309 70.207 68.868 0.050 0.000 1.109 411 T HN 0.125 nan 8.240 nan 0.000 0.514 412 I N -0.702 119.909 120.570 0.067 0.000 2.928 412 I HA 0.279 4.450 4.170 0.001 0.000 0.266 412 I C 2.161 178.310 176.117 0.054 0.000 1.234 412 I CA 0.750 62.066 61.300 0.026 0.000 1.483 412 I CB -1.167 36.722 38.000 -0.185 0.000 1.097 412 I HN 0.747 nan 8.210 nan 0.000 0.455 413 G N 1.424 110.243 108.800 0.032 0.000 2.433 413 G HA2 -0.315 3.645 3.960 0.001 0.000 0.216 413 G HA3 -0.315 3.645 3.960 0.001 0.000 0.216 413 G C 1.698 176.629 174.900 0.052 0.000 1.186 413 G CA 1.008 46.124 45.100 0.027 0.000 0.779 413 G HN 0.509 nan 8.290 nan 0.000 0.543 414 K N -0.807 119.628 120.400 0.058 0.000 2.148 414 K HA -0.093 4.228 4.320 0.001 0.000 0.204 414 K C 2.111 178.739 176.600 0.047 0.000 1.050 414 K CA 0.932 57.243 56.287 0.041 0.000 0.942 414 K CB -0.374 32.147 32.500 0.035 0.000 0.724 414 K HN 0.381 nan 8.250 nan 0.000 0.446 415 Y N 0.652 120.941 120.300 -0.019 0.000 2.114 415 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 415 Y C 2.061 177.929 175.900 -0.052 0.000 1.143 415 Y CA 1.873 59.954 58.100 -0.032 0.000 1.135 415 Y CB -0.616 37.857 38.460 0.022 0.000 0.980 415 Y HN 0.127 nan 8.280 nan 0.000 0.499 416 A N 0.388 123.339 122.820 0.218 0.000 1.940 416 A HA -0.251 4.069 4.320 0.001 0.000 0.219 416 A C 2.306 179.920 177.584 0.050 0.000 1.176 416 A CA 2.075 54.219 52.037 0.178 0.000 0.631 416 A CB -0.826 18.321 19.000 0.246 0.000 0.814 416 A HN 0.561 nan 8.150 nan 0.000 0.446 417 K N -0.394 120.013 120.400 0.012 0.000 2.057 417 K HA -0.085 4.235 4.320 0.001 0.000 0.206 417 K C 2.151 178.705 176.600 -0.076 0.000 1.050 417 K CA 1.485 57.771 56.287 -0.003 0.000 0.935 417 K CB -0.165 32.330 32.500 -0.009 0.000 0.715 417 K HN 0.414 nan 8.250 nan 0.000 0.439 418 S N 0.583 116.185 115.700 -0.164 0.000 2.402 418 S HA -0.129 4.341 4.470 0.001 0.000 0.229 418 S C 1.657 176.068 174.600 -0.315 0.000 1.021 418 S CA 1.371 59.439 58.200 -0.219 0.000 0.974 418 S CB -0.101 62.949 63.200 -0.249 0.000 0.800 418 S HN 0.378 nan 8.310 nan 0.000 0.484 419 E N 0.161 120.061 120.200 -0.500 0.000 2.170 419 E HA 0.101 4.452 4.350 0.001 0.000 0.191 419 E C 1.094 177.329 176.600 -0.608 0.000 0.981 419 E CA 0.935 56.918 56.400 -0.695 0.000 0.830 419 E CB -0.014 29.035 29.700 -1.085 0.000 0.775 419 E HN 0.604 nan 8.360 nan 0.000 0.470 420 F N -0.746 119.160 119.950 -0.074 0.000 2.712 420 F HA 0.236 4.763 4.527 0.001 0.000 0.297 420 F C 0.597 176.375 175.800 -0.037 0.000 1.114 420 F CA -0.555 57.424 58.000 -0.036 0.000 1.305 420 F CB 0.676 39.664 39.000 -0.020 0.000 1.086 420 F HN -0.154 nan 8.300 nan 0.000 0.599 421 D N 2.869 123.327 120.400 0.098 0.000 2.468 421 D HA 0.263 4.904 4.640 0.001 0.000 0.218 421 D C -0.369 175.939 176.300 0.012 0.000 1.155 421 D CA 0.246 54.273 54.000 0.045 0.000 0.924 421 D CB -0.198 40.614 40.800 0.020 0.000 1.029 421 D HN 0.382 nan 8.370 nan 0.000 0.515 422 K N 0.000 120.414 120.400 0.023 0.000 2.780 422 K HA 0.000 4.321 4.320 0.001 0.000 0.191 422 K CA 0.000 56.292 56.287 0.009 0.000 0.838 422 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543