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 3foz_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASLPKAIFLM GPTASGKTAL AIELRKILPV ELISVDSALI YKGMDIGTAK DATA SEQUENCE PNAEELLAAP HRLLDIRDPS QAYSAADFRR DALAEMADIT AAGRIPLLVG DATA SEQUENCE GTMLYFKALL EGLSPLPSAD PEVRARIEQQ AAEQGWESLH RQLQEVDPVA DATA SEQUENCE AARIHPNDPQ RLSRALEVFF ISGKTLTELT QTSGDALPYQ VHQFAIAPAS DATA SEQUENCE RELLHQRIEQ RFHQMLASGF EAEVRALFAR GDLHTDLPSI RCVGYRQMWS DATA SEQUENCE YLEGEISYDE MVYRGVCATR QLAKRQITWL RGWEGVHWLD SEKPEQARDE DATA SEQUENCE VLQVV 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.560 177.584 -0.040 0.000 1.274 7 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 7 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 8 S N 3.208 118.884 115.700 -0.040 0.000 2.465 8 S HA 0.509 4.983 4.470 0.008 0.000 0.280 8 S C 0.187 174.745 174.600 -0.070 0.000 1.232 8 S CA -0.328 57.846 58.200 -0.043 0.000 1.066 8 S CB -0.135 63.046 63.200 -0.032 0.000 0.929 8 S HN 0.676 nan 8.310 nan 0.000 0.494 9 L N 4.863 126.039 121.223 -0.078 0.000 2.462 9 L HA 0.271 4.616 4.340 0.008 0.000 0.272 9 L C -1.825 174.961 176.870 -0.141 0.000 1.166 9 L CA -1.729 53.036 54.840 -0.123 0.000 0.880 9 L CB -0.120 41.881 42.059 -0.096 0.000 1.142 9 L HN 0.487 nan 8.230 nan 0.000 0.473 10 P HA 0.111 nan 4.420 nan 0.000 0.270 10 P C -1.150 176.123 177.300 -0.045 0.000 1.223 10 P CA -0.397 62.581 63.100 -0.203 0.000 0.785 10 P CB 0.457 31.922 31.700 -0.391 0.000 0.923 11 K N 0.489 120.960 120.400 0.118 0.000 2.221 11 K HA 0.910 5.235 4.320 0.008 0.000 0.243 11 K C -1.064 175.715 176.600 0.298 0.000 0.968 11 K CA -1.113 55.291 56.287 0.195 0.000 0.846 11 K CB 2.049 34.633 32.500 0.140 0.000 1.141 11 K HN 0.418 nan 8.250 nan 0.000 0.434 12 A N 1.789 124.744 122.820 0.225 0.000 2.594 12 A HA 0.696 5.021 4.320 0.008 0.000 0.291 12 A C -1.395 176.297 177.584 0.180 0.000 1.105 12 A CA -1.048 51.101 52.037 0.187 0.000 0.694 12 A CB 1.160 20.218 19.000 0.096 0.000 1.291 12 A HN 0.699 nan 8.150 nan 0.000 0.410 13 I N 0.737 121.465 120.570 0.262 0.000 2.498 13 I HA 0.472 4.646 4.170 0.008 0.000 0.290 13 I C -1.425 175.010 176.117 0.531 0.000 1.032 13 I CA -0.389 61.110 61.300 0.332 0.000 1.073 13 I CB 1.845 40.051 38.000 0.344 0.000 1.251 13 I HN 0.427 nan 8.210 nan 0.000 0.426 14 F N 6.203 126.253 119.950 0.167 0.000 2.404 14 F HA 0.417 4.949 4.527 0.008 0.000 0.354 14 F C -0.193 175.633 175.800 0.044 0.000 1.122 14 F CA -1.252 56.803 58.000 0.092 0.000 1.080 14 F CB 1.504 40.446 39.000 -0.097 0.000 1.131 14 F HN 0.142 nan 8.300 nan 0.000 0.471 15 L N 6.009 127.347 121.223 0.193 0.000 2.313 15 L HA 0.530 4.874 4.340 0.008 0.000 0.273 15 L C -0.750 176.055 176.870 -0.108 0.000 1.028 15 L CA -0.324 54.559 54.840 0.071 0.000 0.871 15 L CB 0.337 42.442 42.059 0.077 0.000 1.242 15 L HN 0.563 nan 8.230 nan 0.000 0.434 16 M N 2.713 122.122 119.600 -0.319 0.000 2.649 16 M HA 0.920 5.404 4.480 0.008 0.000 0.294 16 M C 0.456 176.587 176.300 -0.283 0.000 1.206 16 M CA -0.435 54.586 55.300 -0.466 0.000 0.928 16 M CB 1.981 34.053 32.600 -0.880 0.000 1.571 16 M HN 0.645 nan 8.290 nan 0.000 0.501 17 G N 0.146 108.808 108.800 -0.230 0.000 2.321 17 G HA2 0.351 4.315 3.960 0.008 0.000 0.298 17 G HA3 0.351 4.315 3.960 0.008 0.000 0.298 17 G C -3.437 171.427 174.900 -0.059 0.000 1.385 17 G CA -0.933 44.088 45.100 -0.132 0.000 0.856 17 G HN 0.388 nan 8.290 nan 0.000 0.584 18 P HA 0.330 nan 4.420 nan 0.000 0.275 18 P C 0.412 177.721 177.300 0.016 0.000 1.266 18 P CA 0.002 63.117 63.100 0.025 0.000 0.793 18 P CB 0.657 32.391 31.700 0.058 0.000 1.074 19 T N -0.411 114.156 114.554 0.022 0.000 2.932 19 T HA 0.307 4.661 4.350 0.008 0.000 0.312 19 T C 0.888 175.603 174.700 0.025 0.000 1.071 19 T CA 1.037 63.148 62.100 0.018 0.000 1.128 19 T CB -1.076 67.805 68.868 0.022 0.000 0.984 19 T HN 0.625 nan 8.240 nan 0.000 0.549 20 A N 2.789 125.619 122.820 0.017 0.000 2.905 20 A HA -0.164 4.161 4.320 0.008 0.000 0.260 20 A C 1.529 179.126 177.584 0.022 0.000 1.398 20 A CA 1.467 53.516 52.037 0.020 0.000 0.840 20 A CB -2.556 16.462 19.000 0.031 0.000 1.059 20 A HN 1.626 nan 8.150 nan 0.000 0.647 21 S N -1.482 114.230 115.700 0.019 0.000 2.535 21 S HA 0.443 4.917 4.470 0.008 0.000 0.214 21 S C 1.958 176.567 174.600 0.015 0.000 0.980 21 S CA 1.171 59.385 58.200 0.023 0.000 0.907 21 S CB 0.158 63.372 63.200 0.024 0.000 0.790 21 S HN 2.491 nan 8.310 nan 0.000 0.510 22 G N 1.870 110.675 108.800 0.010 0.000 2.160 22 G HA2 -0.295 3.670 3.960 0.008 0.000 0.244 22 G HA3 -0.295 3.670 3.960 0.008 0.000 0.244 22 G C 0.615 175.518 174.900 0.004 0.000 1.022 22 G CA 0.490 45.593 45.100 0.006 0.000 0.741 22 G HN 0.533 nan 8.290 nan 0.000 0.508 23 K N -0.562 119.841 120.400 0.005 0.000 2.020 23 K HA -0.114 4.210 4.320 0.008 0.000 0.212 23 K C 2.707 179.324 176.600 0.029 0.000 1.050 23 K CA 2.112 58.404 56.287 0.009 0.000 0.929 23 K CB -0.370 32.139 32.500 0.014 0.000 0.714 23 K HN 0.409 nan 8.250 nan 0.000 0.443 24 T N 1.082 115.660 114.554 0.041 0.000 2.708 24 T HA -0.185 4.169 4.350 0.008 0.000 0.266 24 T C 2.028 176.761 174.700 0.055 0.000 1.037 24 T CA 1.403 63.546 62.100 0.071 0.000 1.146 24 T CB -0.446 68.443 68.868 0.034 0.000 0.865 24 T HN 0.360 nan 8.240 nan 0.000 0.435 25 A N 1.568 124.403 122.820 0.025 0.000 1.859 25 A HA -0.113 4.212 4.320 0.008 0.000 0.217 25 A C 2.292 179.881 177.584 0.008 0.000 1.198 25 A CA 1.837 53.882 52.037 0.014 0.000 0.629 25 A CB -1.015 17.988 19.000 0.004 0.000 0.830 25 A HN 0.412 nan 8.150 nan 0.000 0.446 26 L N -0.508 120.713 121.223 -0.004 0.000 2.093 26 L HA 0.005 4.350 4.340 0.008 0.000 0.208 26 L C 2.657 179.510 176.870 -0.029 0.000 1.085 26 L CA 2.195 57.018 54.840 -0.028 0.000 0.755 26 L CB -0.806 41.223 42.059 -0.050 0.000 0.904 26 L HN 0.357 nan 8.230 nan 0.000 0.435 27 A N -0.216 122.601 122.820 -0.006 0.000 1.933 27 A HA -0.177 4.148 4.320 0.008 0.000 0.218 27 A C 2.232 179.813 177.584 -0.005 0.000 1.175 27 A CA 2.121 54.154 52.037 -0.007 0.000 0.628 27 A CB -0.893 18.116 19.000 0.016 0.000 0.814 27 A HN 0.526 nan 8.150 nan 0.000 0.444 28 I N -0.752 119.834 120.570 0.028 0.000 2.394 28 I HA -0.210 3.964 4.170 0.008 0.000 0.251 28 I C 2.471 178.592 176.117 0.007 0.000 1.136 28 I CA 1.573 62.893 61.300 0.033 0.000 1.425 28 I CB -0.249 37.788 38.000 0.063 0.000 1.079 28 I HN 0.494 nan 8.210 nan 0.000 0.425 29 E N 1.373 121.570 120.200 -0.005 0.000 2.106 29 E HA -0.180 4.175 4.350 0.008 0.000 0.192 29 E C 2.354 178.937 176.600 -0.029 0.000 0.984 29 E CA 0.924 57.314 56.400 -0.018 0.000 0.806 29 E CB 0.049 29.734 29.700 -0.025 0.000 0.750 29 E HN 0.460 nan 8.360 nan 0.000 0.458 30 L N 0.463 121.662 121.223 -0.040 0.000 2.131 30 L HA -0.147 4.198 4.340 0.008 0.000 0.210 30 L C 2.719 179.569 176.870 -0.034 0.000 1.092 30 L CA 0.804 55.613 54.840 -0.051 0.000 0.759 30 L CB -0.305 41.712 42.059 -0.069 0.000 0.903 30 L HN 0.077 nan 8.230 nan 0.000 0.435 31 R N 1.028 121.513 120.500 -0.026 0.000 2.127 31 R HA -0.166 4.179 4.340 0.008 0.000 0.238 31 R C 2.032 178.324 176.300 -0.013 0.000 1.134 31 R CA 1.531 57.619 56.100 -0.019 0.000 0.975 31 R CB -0.235 30.055 30.300 -0.018 0.000 0.865 31 R HN 0.267 nan 8.270 nan 0.000 0.447 32 K N -0.426 119.967 120.400 -0.013 0.000 2.217 32 K HA -0.040 4.285 4.320 0.008 0.000 0.202 32 K C 1.617 178.210 176.600 -0.012 0.000 1.051 32 K CA 1.616 57.897 56.287 -0.010 0.000 0.952 32 K CB 0.054 32.548 32.500 -0.009 0.000 0.736 32 K HN 0.408 nan 8.250 nan 0.000 0.453 33 I N -3.228 117.332 120.570 -0.017 0.000 4.244 33 I HA 0.147 4.322 4.170 0.008 0.000 0.318 33 I C 0.100 176.207 176.117 -0.017 0.000 1.282 33 I CA -0.216 61.073 61.300 -0.018 0.000 1.276 33 I CB 0.312 38.297 38.000 -0.025 0.000 1.183 33 I HN -0.235 nan 8.210 nan 0.000 0.431 34 L N 3.444 124.656 121.223 -0.018 0.000 2.309 34 L HA 0.551 4.896 4.340 0.008 0.000 0.282 34 L C -2.330 174.540 176.870 0.000 0.000 1.036 34 L CA -1.636 53.198 54.840 -0.009 0.000 0.806 34 L CB 0.889 42.941 42.059 -0.012 0.000 1.220 34 L HN -0.060 nan 8.230 nan 0.000 0.429 35 P HA 0.118 nan 4.420 nan 0.000 0.263 35 P C -1.029 176.284 177.300 0.021 0.000 1.601 35 P CA 0.031 63.139 63.100 0.013 0.000 1.161 35 P CB 0.102 31.813 31.700 0.017 0.000 1.730 36 V N 0.226 120.148 119.914 0.013 0.000 3.007 36 V HA 0.661 4.786 4.120 0.008 0.000 0.311 36 V C -0.663 175.431 176.094 -0.001 0.000 1.120 36 V CA -0.979 61.331 62.300 0.017 0.000 0.980 36 V CB 3.163 34.996 31.823 0.017 0.000 1.033 36 V HN 0.081 nan 8.190 nan 0.000 0.429 37 E N 2.876 123.076 120.200 -0.001 0.000 2.199 37 E HA 0.622 4.977 4.350 0.008 0.000 0.269 37 E C -1.116 175.455 176.600 -0.049 0.000 0.899 37 E CA -0.527 55.857 56.400 -0.025 0.000 0.772 37 E CB 2.592 32.285 29.700 -0.011 0.000 1.155 37 E HN 0.750 nan 8.360 nan 0.000 0.408 38 L N 3.042 124.195 121.223 -0.117 0.000 2.325 38 L HA 0.559 4.903 4.340 0.008 0.000 0.279 38 L C 0.207 176.997 176.870 -0.134 0.000 1.054 38 L CA -0.667 54.062 54.840 -0.186 0.000 0.804 38 L CB 0.719 42.497 42.059 -0.468 0.000 1.200 38 L HN 0.328 nan 8.230 nan 0.000 0.436 39 I N 1.365 121.896 120.570 -0.065 0.000 2.466 39 I HA 0.199 4.373 4.170 0.008 0.000 0.289 39 I C 0.043 176.189 176.117 0.048 0.000 1.026 39 I CA -0.364 60.932 61.300 -0.006 0.000 1.078 39 I CB 2.159 40.150 38.000 -0.015 0.000 1.249 39 I HN 0.524 nan 8.210 nan 0.000 0.429 40 S N 4.619 120.377 115.700 0.096 0.000 2.528 40 S HA 0.351 4.825 4.470 0.008 0.000 0.277 40 S C -0.185 174.465 174.600 0.084 0.000 1.297 40 S CA -0.388 57.873 58.200 0.102 0.000 1.052 40 S CB 0.504 63.759 63.200 0.091 0.000 0.917 40 S HN 0.373 nan 8.310 nan 0.000 0.492 41 V N 6.075 125.945 119.914 -0.073 0.000 2.225 41 V HA 0.463 4.588 4.120 0.008 0.000 0.264 41 V C -0.335 175.517 176.094 -0.402 0.000 1.067 41 V CA -0.582 61.480 62.300 -0.396 0.000 0.903 41 V CB 0.423 31.681 31.823 -0.942 0.000 1.136 41 V HN 0.831 nan 8.190 nan 0.000 0.456 42 D N 1.468 121.688 120.400 -0.300 0.000 2.931 42 D HA 0.143 4.787 4.640 0.008 0.000 0.215 42 D C 0.968 177.097 176.300 -0.285 0.000 1.297 42 D CA 0.148 53.966 54.000 -0.305 0.000 0.892 42 D CB 2.664 43.367 40.800 -0.161 0.000 1.642 42 D HN 0.314 nan 8.370 nan 0.000 0.560 43 S N 1.927 117.394 115.700 -0.389 0.000 2.555 43 S HA 0.058 4.532 4.470 0.008 0.000 0.230 43 S C 1.345 175.869 174.600 -0.126 0.000 0.978 43 S CA 0.924 58.984 58.200 -0.232 0.000 0.934 43 S CB 0.262 63.303 63.200 -0.266 0.000 0.766 43 S HN 0.427 nan 8.310 nan 0.000 0.533 44 A N 1.033 123.793 122.820 -0.099 0.000 2.070 44 A HA 0.523 4.848 4.320 0.008 0.000 0.202 44 A C 1.867 179.439 177.584 -0.020 0.000 1.277 44 A CA -0.121 51.937 52.037 0.035 0.000 0.872 44 A CB -0.285 18.742 19.000 0.045 0.000 0.933 44 A HN 0.447 nan 8.150 nan 0.000 0.475 45 L N 0.843 122.011 121.223 -0.093 0.000 2.456 45 L HA -0.057 4.287 4.340 0.008 0.000 0.224 45 L C 2.143 178.919 176.870 -0.157 0.000 1.148 45 L CA 0.932 55.721 54.840 -0.086 0.000 0.825 45 L CB -0.593 41.420 42.059 -0.076 0.000 0.937 45 L HN 0.659 nan 8.230 nan 0.000 0.450 46 I N -4.242 116.132 120.570 -0.327 0.000 3.291 46 I HA -0.097 4.078 4.170 0.008 0.000 0.279 46 I C 0.158 176.005 176.117 -0.450 0.000 1.294 46 I CA 0.345 61.355 61.300 -0.484 0.000 1.428 46 I CB -0.325 37.175 38.000 -0.835 0.000 1.070 46 I HN -0.107 nan 8.210 nan 0.000 0.478 47 Y N 2.609 122.833 120.300 -0.126 0.000 2.320 47 Y HA 0.448 5.001 4.550 0.005 0.000 0.334 47 Y C 0.404 176.264 175.900 -0.066 0.000 1.055 47 Y CA -1.180 56.858 58.100 -0.103 0.000 1.143 47 Y CB 0.797 39.181 38.460 -0.127 0.000 1.193 47 Y HN -0.058 nan 8.280 nan 0.000 0.477 48 K N 1.671 122.146 120.400 0.126 0.000 2.416 48 K HA 0.318 4.642 4.320 0.008 0.000 0.283 48 K C 0.896 177.544 176.600 0.080 0.000 1.037 48 K CA 0.768 57.100 56.287 0.075 0.000 0.995 48 K CB 0.250 32.784 32.500 0.057 0.000 0.938 48 K HN 1.024 nan 8.250 nan 0.000 0.475 49 G N 2.871 111.717 108.800 0.076 0.000 2.157 49 G HA2 -0.281 3.683 3.960 0.008 0.000 0.248 49 G HA3 -0.281 3.683 3.960 0.008 0.000 0.248 49 G C 0.065 175.044 174.900 0.132 0.000 0.979 49 G CA -0.182 44.972 45.100 0.091 0.000 0.650 49 G HN 0.571 nan 8.290 nan 0.000 0.529 50 M N 1.216 120.891 119.600 0.126 0.000 2.325 50 M HA 0.346 4.830 4.480 0.008 0.000 0.305 50 M C -0.000 176.426 176.300 0.211 0.000 1.047 50 M CA -0.466 54.942 55.300 0.179 0.000 0.981 50 M CB 0.844 33.412 32.600 -0.055 0.000 1.307 50 M HN 0.051 nan 8.290 nan 0.000 0.418 51 D N 1.021 121.559 120.400 0.230 0.000 2.856 51 D HA 0.169 4.813 4.640 0.008 0.000 0.283 51 D C 1.806 178.177 176.300 0.118 0.000 1.051 51 D CA 0.859 54.940 54.000 0.135 0.000 0.965 51 D CB 0.496 41.350 40.800 0.091 0.000 1.201 51 D HN 0.420 nan 8.370 nan 0.000 0.474 52 I N 1.539 122.195 120.570 0.143 0.000 2.202 52 I HA -0.075 4.100 4.170 0.008 0.000 0.242 52 I C 2.429 178.482 176.117 -0.107 0.000 1.091 52 I CA 1.462 62.785 61.300 0.039 0.000 1.368 52 I CB -0.349 37.703 38.000 0.088 0.000 1.058 52 I HN 0.008 nan 8.210 nan 0.000 0.410 53 G N 0.124 108.863 108.800 -0.102 0.000 2.534 53 G HA2 -0.180 3.784 3.960 0.008 0.000 0.217 53 G HA3 -0.180 3.784 3.960 0.008 0.000 0.217 53 G C 1.605 176.481 174.900 -0.041 0.000 1.128 53 G CA 1.178 45.973 45.100 -0.508 0.000 0.784 53 G HN 0.468 nan 8.290 nan 0.000 0.542 54 T N -2.991 111.656 114.554 0.154 0.000 3.107 54 T HA 0.470 4.824 4.350 0.008 0.000 0.249 54 T C 1.484 176.194 174.700 0.017 0.000 1.096 54 T CA 0.979 63.150 62.100 0.118 0.000 1.012 54 T CB 0.029 68.974 68.868 0.128 0.000 0.977 54 T HN 1.305 nan 8.240 nan 0.000 0.527 55 A N 0.908 123.714 122.820 -0.025 0.000 2.739 55 A HA -0.194 4.130 4.320 0.008 0.000 0.296 55 A C 0.389 177.950 177.584 -0.040 0.000 1.488 55 A CA 1.017 53.028 52.037 -0.043 0.000 0.746 55 A CB -2.537 16.436 19.000 -0.044 0.000 1.047 55 A HN 0.781 nan 8.150 nan 0.000 0.477 56 K N 0.066 120.448 120.400 -0.030 0.000 2.401 56 K HA 0.376 4.701 4.320 0.008 0.000 0.278 56 K C -2.265 174.285 176.600 -0.084 0.000 1.018 56 K CA -1.314 54.938 56.287 -0.057 0.000 0.981 56 K CB 0.391 32.874 32.500 -0.028 0.000 0.933 56 K HN 0.275 nan 8.250 nan 0.000 0.477 57 P HA 0.019 nan 4.420 nan 0.000 0.271 57 P C -1.151 176.086 177.300 -0.106 0.000 1.220 57 P CA -0.405 62.603 63.100 -0.153 0.000 0.768 57 P CB 0.483 31.999 31.700 -0.307 0.000 0.848 58 N N 1.994 120.658 118.700 -0.060 0.000 2.285 58 N HA 0.144 4.888 4.740 0.008 0.000 0.262 58 N C 1.207 176.701 175.510 -0.028 0.000 1.299 58 N CA -0.112 52.917 53.050 -0.034 0.000 0.930 58 N CB -0.496 37.980 38.487 -0.018 0.000 1.157 58 N HN 0.274 nan 8.380 nan 0.000 0.532 59 A N -0.351 122.461 122.820 -0.012 0.000 1.908 59 A HA -0.251 4.074 4.320 0.008 0.000 0.218 59 A C 1.879 179.464 177.584 0.002 0.000 1.181 59 A CA 1.897 53.931 52.037 -0.004 0.000 0.627 59 A CB -0.992 18.010 19.000 0.002 0.000 0.818 59 A HN 0.852 nan 8.150 nan 0.000 0.445 60 E N 0.447 120.648 120.200 0.001 0.000 2.150 60 E HA -0.228 4.126 4.350 0.008 0.000 0.193 60 E C 1.539 178.145 176.600 0.011 0.000 0.985 60 E CA 1.472 57.876 56.400 0.006 0.000 0.814 60 E CB -0.576 29.127 29.700 0.004 0.000 0.752 60 E HN 0.792 nan 8.360 nan 0.000 0.466 61 E N 0.386 120.589 120.200 0.004 0.000 2.107 61 E HA -0.083 4.271 4.350 0.008 0.000 0.191 61 E C 1.996 178.620 176.600 0.040 0.000 0.982 61 E CA 0.528 56.936 56.400 0.014 0.000 0.809 61 E CB -0.001 29.692 29.700 -0.011 0.000 0.756 61 E HN 0.083 nan 8.360 nan 0.000 0.459 62 L N 0.645 121.882 121.223 0.022 0.000 2.141 62 L HA -0.138 4.206 4.340 0.008 0.000 0.209 62 L C 2.090 178.995 176.870 0.058 0.000 1.094 62 L CA 1.361 56.236 54.840 0.059 0.000 0.763 62 L CB -0.620 41.454 42.059 0.025 0.000 0.908 62 L HN 0.180 nan 8.230 nan 0.000 0.437 63 L N -1.131 120.113 121.223 0.035 0.000 2.017 63 L HA -0.208 4.137 4.340 0.008 0.000 0.208 63 L C 2.601 179.490 176.870 0.032 0.000 1.073 63 L CA 1.329 56.187 54.840 0.029 0.000 0.745 63 L CB -0.688 41.382 42.059 0.019 0.000 0.894 63 L HN 0.273 nan 8.230 nan 0.000 0.432 64 A N -0.452 122.389 122.820 0.035 0.000 1.929 64 A HA 0.190 4.515 4.320 0.008 0.000 0.216 64 A C 1.289 178.896 177.584 0.039 0.000 1.176 64 A CA 1.310 53.366 52.037 0.032 0.000 0.628 64 A CB -0.262 18.755 19.000 0.029 0.000 0.816 64 A HN 0.349 nan 8.150 nan 0.000 0.444 65 A N -0.114 122.746 122.820 0.068 0.000 2.855 65 A HA 0.604 4.929 4.320 0.008 0.000 0.313 65 A C -3.062 174.602 177.584 0.134 0.000 1.173 65 A CA -1.359 50.720 52.037 0.070 0.000 0.753 65 A CB 0.361 19.407 19.000 0.077 0.000 1.200 65 A HN 0.087 nan 8.150 nan 0.000 0.442 66 P HA 0.155 nan 4.420 nan 0.000 0.262 66 P C -0.660 176.692 177.300 0.086 0.000 1.182 66 P CA 0.834 63.996 63.100 0.103 0.000 0.761 66 P CB 0.188 31.914 31.700 0.043 0.000 0.795 67 H N 2.286 121.356 119.070 0.000 0.000 2.551 67 H HA 0.375 4.935 4.556 0.007 0.000 0.321 67 H C 0.585 175.909 175.328 -0.007 0.000 1.028 67 H CA -0.349 55.699 56.048 -0.001 0.000 1.215 67 H CB 0.832 30.592 29.762 -0.004 0.000 1.414 67 H HN 0.221 nan 8.280 nan 0.000 0.480 68 R N 2.328 122.866 120.500 0.063 0.000 2.577 68 R HA 0.314 4.659 4.340 0.008 0.000 0.269 68 R C 0.237 176.559 176.300 0.036 0.000 1.084 68 R CA -0.722 55.398 56.100 0.032 0.000 1.163 68 R CB 0.790 31.088 30.300 -0.002 0.000 1.100 68 R HN 0.712 nan 8.270 nan 0.000 0.547 69 L N -0.087 121.139 121.223 0.005 0.000 4.089 69 L HA -0.234 4.110 4.340 0.008 0.000 0.408 69 L C -0.706 176.134 176.870 -0.050 0.000 1.184 69 L CA 0.258 55.089 54.840 -0.015 0.000 0.947 69 L CB -1.730 40.352 42.059 0.039 0.000 2.066 69 L HN 0.562 nan 8.230 nan 0.000 0.851 70 L N 0.270 121.472 121.223 -0.035 0.000 2.334 70 L HA 0.437 4.781 4.340 0.008 0.000 0.275 70 L C 0.806 177.631 176.870 -0.076 0.000 1.036 70 L CA -0.569 54.234 54.840 -0.062 0.000 0.807 70 L CB 1.184 43.226 42.059 -0.028 0.000 1.231 70 L HN 0.106 nan 8.230 nan 0.000 0.438 71 D N 2.143 122.487 120.400 -0.094 0.000 2.708 71 D HA -0.200 4.444 4.640 0.008 0.000 0.236 71 D C 0.725 176.984 176.300 -0.069 0.000 1.146 71 D CA 1.082 55.045 54.000 -0.062 0.000 0.662 71 D CB -0.573 40.214 40.800 -0.023 0.000 1.059 71 D HN 0.644 nan 8.370 nan 0.000 0.428 72 I N -3.926 116.566 120.570 -0.129 0.000 3.956 72 I HA 0.164 4.339 4.170 0.008 0.000 0.333 72 I C 0.361 176.421 176.117 -0.095 0.000 1.302 72 I CA 0.111 61.348 61.300 -0.106 0.000 1.122 72 I CB 0.411 38.336 38.000 -0.125 0.000 1.013 72 I HN -0.187 nan 8.210 nan 0.000 0.405 73 R N 1.689 122.127 120.500 -0.104 0.000 2.698 73 R HA 0.356 4.701 4.340 0.008 0.000 0.275 73 R C -1.228 175.149 176.300 0.129 0.000 1.001 73 R CA -0.655 55.444 56.100 -0.002 0.000 0.896 73 R CB 1.547 31.812 30.300 -0.059 0.000 1.218 73 R HN 0.139 nan 8.270 nan 0.000 0.462 74 D N 2.428 122.908 120.400 0.134 0.000 2.341 74 D HA 0.147 4.792 4.640 0.008 0.000 0.245 74 D C -1.540 174.851 176.300 0.152 0.000 1.106 74 D CA -1.663 52.411 54.000 0.124 0.000 0.905 74 D CB 1.734 42.575 40.800 0.068 0.000 1.202 74 D HN 0.038 nan 8.370 nan 0.000 0.426 75 P HA -0.122 nan 4.420 nan 0.000 0.223 75 P C 1.222 178.369 177.300 -0.255 0.000 1.144 75 P CA 0.914 63.817 63.100 -0.328 0.000 0.783 75 P CB 0.076 31.581 31.700 -0.326 0.000 0.771 76 S N -2.524 113.124 115.700 -0.088 0.000 2.481 76 S HA -0.039 4.436 4.470 0.008 0.000 0.231 76 S C 0.872 175.469 174.600 -0.004 0.000 0.996 76 S CA 0.242 58.406 58.200 -0.061 0.000 0.942 76 S CB -0.666 62.532 63.200 -0.005 0.000 0.768 76 S HN 0.211 nan 8.310 nan 0.000 0.520 77 Q N 0.520 120.361 119.800 0.068 0.000 2.257 77 Q HA 0.777 5.121 4.340 0.008 0.000 0.262 77 Q C -0.818 175.310 176.000 0.215 0.000 0.997 77 Q CA -0.701 55.178 55.803 0.126 0.000 0.873 77 Q CB 1.911 30.729 28.738 0.132 0.000 1.312 77 Q HN 0.393 nan 8.270 nan 0.000 0.450 78 A N 1.227 124.159 122.820 0.187 0.000 2.325 78 A HA 0.606 4.931 4.320 0.008 0.000 0.333 78 A C -1.752 175.992 177.584 0.266 0.000 1.155 78 A CA -0.325 51.849 52.037 0.228 0.000 0.814 78 A CB 0.697 19.784 19.000 0.145 0.000 1.206 78 A HN 0.664 nan 8.150 nan 0.000 0.482 79 Y N 0.389 120.749 120.300 0.101 0.000 2.654 79 Y HA 0.731 5.284 4.550 0.005 0.000 0.327 79 Y C 0.421 176.359 175.900 0.064 0.000 1.122 79 Y CA -0.914 57.214 58.100 0.047 0.000 1.227 79 Y CB 2.061 40.527 38.460 0.011 0.000 1.370 79 Y HN 0.679 nan 8.280 nan 0.000 0.528 80 S N -0.566 114.933 115.700 -0.334 0.000 2.570 80 S HA 0.543 5.017 4.470 0.008 0.000 0.270 80 S C 0.193 174.475 174.600 -0.531 0.000 1.149 80 S CA -0.254 57.795 58.200 -0.252 0.000 0.837 80 S CB 1.455 64.524 63.200 -0.218 0.000 1.124 80 S HN 0.893 nan 8.310 nan 0.000 0.465 81 A N 1.474 124.073 122.820 -0.369 0.000 1.927 81 A HA -0.060 4.264 4.320 0.008 0.000 0.220 81 A C 2.132 179.486 177.584 -0.383 0.000 1.185 81 A CA 2.465 54.194 52.037 -0.513 0.000 0.639 81 A CB -1.145 17.776 19.000 -0.133 0.000 0.820 81 A HN 1.030 nan 8.150 nan 0.000 0.451 82 A N -0.162 122.490 122.820 -0.278 0.000 1.855 82 A HA -0.160 4.164 4.320 0.008 0.000 0.215 82 A C 1.821 179.225 177.584 -0.301 0.000 1.191 82 A CA 1.711 53.616 52.037 -0.221 0.000 0.613 82 A CB -0.596 18.313 19.000 -0.150 0.000 0.829 82 A HN 0.495 nan 8.150 nan 0.000 0.442 83 D N -0.870 119.265 120.400 -0.441 0.000 2.104 83 D HA -0.170 4.474 4.640 0.008 0.000 0.194 83 D C 1.665 177.645 176.300 -0.534 0.000 0.994 83 D CA 1.516 55.197 54.000 -0.533 0.000 0.830 83 D CB -0.505 39.800 40.800 -0.823 0.000 0.959 83 D HN 0.464 nan 8.370 nan 0.000 0.452 84 F N 2.056 121.495 119.950 -0.853 0.000 2.095 84 F HA -0.203 4.328 4.527 0.006 0.000 0.298 84 F C 2.488 178.103 175.800 -0.308 0.000 1.104 84 F CA 1.624 59.347 58.000 -0.462 0.000 1.232 84 F CB -0.177 38.382 39.000 -0.734 0.000 0.987 84 F HN -0.227 nan 8.300 nan 0.000 0.475 85 R N 0.306 120.589 120.500 -0.361 0.000 2.083 85 R HA -0.215 4.129 4.340 0.008 0.000 0.237 85 R C 2.660 178.764 176.300 -0.327 0.000 1.137 85 R CA 1.850 57.749 56.100 -0.335 0.000 0.951 85 R CB -0.471 29.742 30.300 -0.144 0.000 0.851 85 R HN 0.329 nan 8.270 nan 0.000 0.434 86 R N 0.096 120.444 120.500 -0.255 0.000 2.081 86 R HA -0.133 4.211 4.340 0.008 0.000 0.235 86 R C 1.191 177.373 176.300 -0.196 0.000 1.131 86 R CA 2.071 58.060 56.100 -0.185 0.000 0.960 86 R CB -0.130 30.085 30.300 -0.143 0.000 0.856 86 R HN 0.256 nan 8.270 nan 0.000 0.436 87 D N 0.238 120.499 120.400 -0.231 0.000 2.149 87 D HA -0.066 4.579 4.640 0.008 0.000 0.201 87 D C 1.692 177.825 176.300 -0.278 0.000 0.972 87 D CA 1.379 55.269 54.000 -0.184 0.000 0.835 87 D CB -0.182 40.570 40.800 -0.080 0.000 0.966 87 D HN 0.369 nan 8.370 nan 0.000 0.476 88 A N 0.570 123.080 122.820 -0.516 0.000 1.898 88 A HA -0.061 4.264 4.320 0.008 0.000 0.216 88 A C 2.314 179.696 177.584 -0.336 0.000 1.181 88 A CA 0.703 52.390 52.037 -0.583 0.000 0.620 88 A CB -0.736 17.576 19.000 -1.147 0.000 0.819 88 A HN 0.179 nan 8.150 nan 0.000 0.442 89 L N -0.817 120.241 121.223 -0.275 0.000 2.083 89 L HA -0.195 4.149 4.340 0.008 0.000 0.209 89 L C 3.001 179.818 176.870 -0.088 0.000 1.083 89 L CA 1.080 55.831 54.840 -0.147 0.000 0.752 89 L CB -0.375 41.625 42.059 -0.099 0.000 0.899 89 L HN 0.454 nan 8.230 nan 0.000 0.433 90 A N -0.845 121.914 122.820 -0.102 0.000 1.930 90 A HA -0.102 4.222 4.320 0.008 0.000 0.215 90 A C 2.174 179.728 177.584 -0.050 0.000 1.176 90 A CA 0.825 52.827 52.037 -0.059 0.000 0.632 90 A CB -0.168 18.796 19.000 -0.061 0.000 0.819 90 A HN 0.291 nan 8.150 nan 0.000 0.445 91 E N -0.158 119.994 120.200 -0.080 0.000 2.106 91 E HA -0.118 4.236 4.350 0.008 0.000 0.192 91 E C 1.911 178.486 176.600 -0.042 0.000 0.984 91 E CA 1.010 57.373 56.400 -0.062 0.000 0.806 91 E CB -0.359 29.290 29.700 -0.084 0.000 0.750 91 E HN 0.682 nan 8.360 nan 0.000 0.458 92 M N 0.121 119.683 119.600 -0.064 0.000 2.374 92 M HA -0.069 4.416 4.480 0.008 0.000 0.264 92 M C 2.195 178.553 176.300 0.096 0.000 1.067 92 M CA 1.065 56.344 55.300 -0.035 0.000 1.103 92 M CB -0.066 32.419 32.600 -0.191 0.000 1.402 92 M HN 0.039 nan 8.290 nan 0.000 0.444 93 A N 0.081 122.948 122.820 0.078 0.000 1.935 93 A HA -0.102 4.223 4.320 0.008 0.000 0.214 93 A C 1.533 179.153 177.584 0.059 0.000 1.178 93 A CA 1.503 53.597 52.037 0.095 0.000 0.640 93 A CB -0.437 18.600 19.000 0.062 0.000 0.825 93 A HN 0.311 nan 8.150 nan 0.000 0.447 94 D N 0.374 120.793 120.400 0.033 0.000 2.084 94 D HA -0.128 4.516 4.640 0.008 0.000 0.194 94 D C 1.754 178.072 176.300 0.030 0.000 0.990 94 D CA 1.325 55.339 54.000 0.023 0.000 0.826 94 D CB -0.316 40.489 40.800 0.008 0.000 0.971 94 D HN 0.469 nan 8.370 nan 0.000 0.453 95 I N 0.554 121.144 120.570 0.034 0.000 2.208 95 I HA -0.276 3.899 4.170 0.008 0.000 0.245 95 I C 2.159 178.312 176.117 0.060 0.000 1.097 95 I CA 1.163 62.487 61.300 0.040 0.000 1.363 95 I CB -0.378 37.644 38.000 0.036 0.000 1.051 95 I HN 0.034 nan 8.210 nan 0.000 0.413 96 T N 0.569 115.178 114.554 0.091 0.000 2.777 96 T HA -0.063 4.291 4.350 0.008 0.000 0.266 96 T C 1.941 176.673 174.700 0.053 0.000 1.040 96 T CA 1.306 63.464 62.100 0.097 0.000 1.141 96 T CB -0.217 68.737 68.868 0.143 0.000 0.868 96 T HN 0.470 nan 8.240 nan 0.000 0.444 97 A N 0.883 123.729 122.820 0.043 0.000 2.172 97 A HA 0.393 4.718 4.320 0.008 0.000 0.216 97 A C 2.210 179.807 177.584 0.021 0.000 1.154 97 A CA 1.207 53.259 52.037 0.025 0.000 0.701 97 A CB -0.495 18.517 19.000 0.021 0.000 0.789 97 A HN 0.469 nan 8.150 nan 0.000 0.465 98 A N -1.701 121.134 122.820 0.025 0.000 2.308 98 A HA 0.451 4.775 4.320 0.008 0.000 0.217 98 A C 1.575 179.172 177.584 0.021 0.000 1.216 98 A CA 0.929 52.978 52.037 0.020 0.000 0.864 98 A CB -0.740 18.271 19.000 0.019 0.000 0.902 98 A HN 1.757 nan 8.150 nan 0.000 0.499 99 G N -0.344 108.472 108.800 0.026 0.000 2.160 99 G HA2 -0.213 3.752 3.960 0.008 0.000 0.244 99 G HA3 -0.213 3.752 3.960 0.008 0.000 0.244 99 G C 0.179 175.098 174.900 0.032 0.000 1.022 99 G CA 0.317 45.433 45.100 0.026 0.000 0.741 99 G HN 0.508 nan 8.290 nan 0.000 0.508 100 R N -1.005 119.520 120.500 0.041 0.000 2.943 100 R HA 0.799 5.144 4.340 0.008 0.000 0.246 100 R C -0.061 176.281 176.300 0.069 0.000 1.201 100 R CA -1.015 55.112 56.100 0.045 0.000 1.056 100 R CB 1.004 31.324 30.300 0.034 0.000 1.243 100 R HN 0.213 nan 8.270 nan 0.000 0.498 101 I N 2.527 123.140 120.570 0.072 0.000 2.410 101 I HA 0.260 4.434 4.170 0.008 0.000 0.286 101 I C -2.296 173.878 176.117 0.095 0.000 1.009 101 I CA -2.342 59.020 61.300 0.103 0.000 1.111 101 I CB 2.241 40.304 38.000 0.105 0.000 1.262 101 I HN 0.088 nan 8.210 nan 0.000 0.443 102 P HA 0.128 nan 4.420 nan 0.000 0.271 102 P C -0.773 176.594 177.300 0.111 0.000 1.226 102 P CA -0.097 63.046 63.100 0.071 0.000 0.765 102 P CB 0.638 32.355 31.700 0.028 0.000 0.835 103 L N 4.997 126.272 121.223 0.088 0.000 2.277 103 L HA 0.361 4.705 4.340 0.008 0.000 0.284 103 L C -1.007 175.935 176.870 0.120 0.000 1.028 103 L CA -0.820 54.095 54.840 0.126 0.000 0.835 103 L CB 0.393 42.494 42.059 0.070 0.000 1.215 103 L HN 0.173 nan 8.230 nan 0.000 0.425 104 L N 6.104 127.458 121.223 0.219 0.000 2.257 104 L HA 0.523 4.867 4.340 0.008 0.000 0.290 104 L C -0.251 176.781 176.870 0.270 0.000 1.044 104 L CA -0.099 54.848 54.840 0.178 0.000 0.810 104 L CB 1.543 43.662 42.059 0.100 0.000 1.193 104 L HN 0.340 nan 8.230 nan 0.000 0.425 105 V N 3.385 123.413 119.914 0.191 0.000 2.656 105 V HA 1.034 5.159 4.120 0.008 0.000 0.307 105 V C -0.098 176.107 176.094 0.185 0.000 1.051 105 V CA 0.346 62.771 62.300 0.208 0.000 0.893 105 V CB 1.451 33.343 31.823 0.115 0.000 0.999 105 V HN 0.846 nan 8.190 nan 0.000 0.426 106 G N 3.687 112.617 108.800 0.217 0.000 2.320 106 G HA2 0.438 4.403 3.960 0.008 0.000 0.297 106 G HA3 0.438 4.403 3.960 0.008 0.000 0.297 106 G C 0.104 175.081 174.900 0.129 0.000 1.344 106 G CA -0.030 45.133 45.100 0.104 0.000 0.851 106 G HN 1.372 nan 8.290 nan 0.000 0.567 107 G N -0.979 107.824 108.800 0.005 0.000 3.453 107 G HA2 0.412 4.376 3.960 0.008 0.000 0.263 107 G HA3 0.412 4.376 3.960 0.008 0.000 0.263 107 G C 0.317 175.155 174.900 -0.103 0.000 1.060 107 G CA 0.685 45.762 45.100 -0.038 0.000 0.793 107 G HN 0.760 nan 8.290 nan 0.000 0.532 108 T N 1.890 116.330 114.554 -0.191 0.000 2.997 108 T HA 0.196 4.551 4.350 0.008 0.000 0.311 108 T C 1.290 175.775 174.700 -0.357 0.000 1.079 108 T CA -0.243 61.616 62.100 -0.402 0.000 0.982 108 T CB 1.103 69.495 68.868 -0.794 0.000 1.032 108 T HN -0.031 nan 8.240 nan 0.000 0.581 109 M N 2.675 122.048 119.600 -0.379 0.000 2.288 109 M HA 0.157 4.642 4.480 0.008 0.000 0.266 109 M C 1.744 177.719 176.300 -0.541 0.000 1.072 109 M CA 0.660 55.663 55.300 -0.495 0.000 1.132 109 M CB -0.504 31.527 32.600 -0.948 0.000 1.386 109 M HN 0.518 nan 8.290 nan 0.000 0.432 110 L N -0.901 119.970 121.223 -0.586 0.000 2.079 110 L HA -0.221 4.124 4.340 0.008 0.000 0.210 110 L C 1.840 178.721 176.870 0.017 0.000 1.081 110 L CA 1.948 56.635 54.840 -0.255 0.000 0.752 110 L CB -0.810 41.259 42.059 0.016 0.000 0.896 110 L HN 0.262 nan 8.230 nan 0.000 0.433 111 Y N -0.675 119.420 120.300 -0.341 0.000 2.097 111 Y HA -0.231 4.324 4.550 0.007 0.000 0.282 111 Y C 2.422 178.131 175.900 -0.317 0.000 1.152 111 Y CA 1.419 59.214 58.100 -0.509 0.000 1.136 111 Y CB -1.350 36.380 38.460 -1.216 0.000 0.975 111 Y HN 0.154 nan 8.280 nan 0.000 0.498 112 F N 0.323 120.205 119.950 -0.113 0.000 2.120 112 F HA -0.280 4.253 4.527 0.009 0.000 0.300 112 F C 2.463 178.409 175.800 0.242 0.000 1.095 112 F CA 2.002 59.974 58.000 -0.047 0.000 1.249 112 F CB -0.337 38.546 39.000 -0.195 0.000 0.995 112 F HN -0.020 nan 8.300 nan 0.000 0.480 113 K N 0.732 121.396 120.400 0.440 0.000 2.025 113 K HA -0.093 4.232 4.320 0.008 0.000 0.207 113 K C 2.148 178.845 176.600 0.162 0.000 1.049 113 K CA 1.333 57.779 56.287 0.264 0.000 0.933 113 K CB -0.517 32.031 32.500 0.080 0.000 0.714 113 K HN 0.094 nan 8.250 nan 0.000 0.438 114 A N 1.568 124.463 122.820 0.125 0.000 1.917 114 A HA -0.169 4.155 4.320 0.008 0.000 0.219 114 A C 2.185 179.833 177.584 0.107 0.000 1.182 114 A CA 1.654 53.743 52.037 0.087 0.000 0.633 114 A CB -0.800 18.226 19.000 0.044 0.000 0.819 114 A HN 0.447 nan 8.150 nan 0.000 0.448 115 L N -1.156 120.171 121.223 0.172 0.000 2.044 115 L HA -0.073 4.271 4.340 0.008 0.000 0.205 115 L C 2.400 179.398 176.870 0.214 0.000 1.075 115 L CA 2.054 56.994 54.840 0.166 0.000 0.747 115 L CB -0.732 41.448 42.059 0.202 0.000 0.903 115 L HN 0.447 nan 8.230 nan 0.000 0.435 116 L N 0.733 122.145 121.223 0.315 0.000 1.950 116 L HA -0.106 4.238 4.340 0.008 0.000 0.210 116 L C 1.444 178.401 176.870 0.146 0.000 1.079 116 L CA 1.404 56.426 54.840 0.304 0.000 0.754 116 L CB -0.503 41.802 42.059 0.410 0.000 0.889 116 L HN 0.453 nan 8.230 nan 0.000 0.433 117 E N -0.431 119.825 120.200 0.094 0.000 2.266 117 E HA 0.431 4.786 4.350 0.008 0.000 0.277 117 E C 0.233 176.863 176.600 0.051 0.000 1.018 117 E CA -0.257 56.169 56.400 0.043 0.000 0.840 117 E CB 0.885 30.585 29.700 -0.001 0.000 1.082 117 E HN 0.325 nan 8.360 nan 0.000 0.395 118 G N 2.497 111.319 108.800 0.036 0.000 2.583 118 G HA2 0.264 4.229 3.960 0.008 0.000 0.275 118 G HA3 0.264 4.229 3.960 0.008 0.000 0.275 118 G C -0.491 174.423 174.900 0.024 0.000 1.342 118 G CA -0.736 44.382 45.100 0.030 0.000 1.030 118 G HN 0.501 nan 8.290 nan 0.000 0.520 119 L N -0.016 121.214 121.223 0.012 0.000 2.346 119 L HA 0.311 4.655 4.340 0.008 0.000 0.276 119 L C 0.183 177.055 176.870 0.004 0.000 1.006 119 L CA -0.629 54.216 54.840 0.008 0.000 0.817 119 L CB 2.106 44.161 42.059 -0.006 0.000 1.272 119 L HN 0.413 nan 8.230 nan 0.000 0.421 120 S N 3.610 119.315 115.700 0.008 0.000 2.549 120 S HA 0.186 4.661 4.470 0.008 0.000 0.283 120 S C -2.232 172.369 174.600 0.002 0.000 1.320 120 S CA -0.849 57.355 58.200 0.006 0.000 1.058 120 S CB 0.349 63.554 63.200 0.009 0.000 0.882 120 S HN 0.367 nan 8.310 nan 0.000 0.498 121 P HA 0.306 nan 4.420 nan 0.000 0.267 121 P C -0.908 176.393 177.300 0.002 0.000 1.209 121 P CA 0.104 63.202 63.100 -0.003 0.000 0.763 121 P CB 0.234 31.932 31.700 -0.003 0.000 0.816 122 L N 4.044 125.267 121.223 0.001 0.000 2.469 122 L HA 0.487 4.832 4.340 0.008 0.000 0.256 122 L C -2.213 174.660 176.870 0.006 0.000 1.006 122 L CA -2.388 52.456 54.840 0.007 0.000 0.832 122 L CB 1.732 43.798 42.059 0.011 0.000 1.421 122 L HN 0.173 nan 8.230 nan 0.000 0.410 123 P HA 0.165 nan 4.420 nan 0.000 0.267 123 P C -0.734 176.575 177.300 0.014 0.000 1.201 123 P CA -0.093 63.016 63.100 0.015 0.000 0.775 123 P CB 0.535 32.250 31.700 0.024 0.000 0.854 124 S N 0.023 115.730 115.700 0.012 0.000 2.713 124 S HA 0.579 5.054 4.470 0.008 0.000 0.277 124 S C 0.026 174.643 174.600 0.028 0.000 1.168 124 S CA -0.542 57.665 58.200 0.012 0.000 0.994 124 S CB 0.635 63.837 63.200 0.002 0.000 1.054 124 S HN 0.669 nan 8.310 nan 0.000 0.555 125 A N 1.131 123.971 122.820 0.033 0.000 2.531 125 A HA 0.243 4.567 4.320 0.008 0.000 0.236 125 A C -0.034 177.580 177.584 0.049 0.000 1.062 125 A CA 0.134 52.201 52.037 0.049 0.000 0.760 125 A CB -0.126 18.906 19.000 0.053 0.000 0.995 125 A HN 0.680 nan 8.150 nan 0.000 0.501 126 D N 2.843 123.280 120.400 0.062 0.000 2.462 126 D HA 0.375 5.019 4.640 0.008 0.000 0.245 126 D C -2.049 174.289 176.300 0.063 0.000 1.122 126 D CA -1.650 52.384 54.000 0.057 0.000 0.864 126 D CB 1.698 42.534 40.800 0.060 0.000 1.098 126 D HN 0.095 nan 8.370 nan 0.000 0.541 127 P HA -0.157 nan 4.420 nan 0.000 0.216 127 P C 0.786 178.117 177.300 0.050 0.000 1.153 127 P CA 1.294 64.428 63.100 0.056 0.000 0.858 127 P CB 0.595 32.323 31.700 0.048 0.000 0.789 128 E N -0.894 119.328 120.200 0.038 0.000 2.077 128 E HA -0.112 4.243 4.350 0.008 0.000 0.193 128 E C 1.981 178.598 176.600 0.029 0.000 0.989 128 E CA 0.999 57.413 56.400 0.024 0.000 0.800 128 E CB -1.104 28.602 29.700 0.010 0.000 0.746 128 E HN 0.030 nan 8.360 nan 0.000 0.452 129 V N 0.624 120.568 119.914 0.050 0.000 2.515 129 V HA -0.206 3.919 4.120 0.008 0.000 0.250 129 V C 2.288 178.453 176.094 0.117 0.000 1.058 129 V CA 1.727 64.075 62.300 0.080 0.000 1.064 129 V CB -0.386 31.517 31.823 0.133 0.000 0.675 129 V HN 0.132 nan 8.190 nan 0.000 0.461 130 R N 0.061 120.628 120.500 0.111 0.000 2.062 130 R HA -0.061 4.283 4.340 0.008 0.000 0.229 130 R C 2.411 178.775 176.300 0.108 0.000 1.128 130 R CA 1.388 57.567 56.100 0.132 0.000 0.960 130 R CB -0.488 29.885 30.300 0.120 0.000 0.855 130 R HN 0.486 nan 8.270 nan 0.000 0.432 131 A N 0.742 123.604 122.820 0.071 0.000 1.908 131 A HA -0.227 4.097 4.320 0.008 0.000 0.218 131 A C 2.121 179.717 177.584 0.019 0.000 1.181 131 A CA 1.618 53.682 52.037 0.044 0.000 0.627 131 A CB -0.506 18.509 19.000 0.026 0.000 0.818 131 A HN 0.292 nan 8.150 nan 0.000 0.445 132 R N -0.485 120.021 120.500 0.010 0.000 2.080 132 R HA -0.102 4.243 4.340 0.008 0.000 0.236 132 R C 2.022 178.308 176.300 -0.024 0.000 1.137 132 R CA 1.977 58.061 56.100 -0.027 0.000 0.943 132 R CB -0.459 29.804 30.300 -0.063 0.000 0.846 132 R HN 0.597 nan 8.270 nan 0.000 0.431 133 I N 0.163 120.756 120.570 0.039 0.000 2.208 133 I HA -0.263 3.911 4.170 0.008 0.000 0.245 133 I C 2.225 178.279 176.117 -0.106 0.000 1.097 133 I CA 1.344 62.672 61.300 0.046 0.000 1.363 133 I CB -0.235 37.889 38.000 0.206 0.000 1.051 133 I HN 0.257 nan 8.210 nan 0.000 0.413 134 E N 0.682 120.866 120.200 -0.027 0.000 2.106 134 E HA -0.260 4.095 4.350 0.008 0.000 0.192 134 E C 2.143 178.665 176.600 -0.130 0.000 0.984 134 E CA 1.232 57.597 56.400 -0.058 0.000 0.806 134 E CB -0.038 29.705 29.700 0.072 0.000 0.750 134 E HN 0.369 nan 8.360 nan 0.000 0.458 135 Q N -0.159 119.589 119.800 -0.087 0.000 2.050 135 Q HA -0.231 4.114 4.340 0.008 0.000 0.202 135 Q C 2.237 178.160 176.000 -0.128 0.000 0.980 135 Q CA 1.764 57.515 55.803 -0.086 0.000 0.840 135 Q CB -0.075 28.627 28.738 -0.060 0.000 0.898 135 Q HN 0.339 nan 8.270 nan 0.000 0.424 136 Q N -0.728 118.981 119.800 -0.152 0.000 2.119 136 Q HA -0.162 4.182 4.340 0.008 0.000 0.201 136 Q C 1.916 177.757 176.000 -0.264 0.000 0.972 136 Q CA 1.162 56.867 55.803 -0.163 0.000 0.847 136 Q CB -0.109 28.557 28.738 -0.121 0.000 0.903 136 Q HN 0.446 nan 8.270 nan 0.000 0.433 137 A N 0.713 123.244 122.820 -0.481 0.000 1.940 137 A HA -0.145 4.180 4.320 0.008 0.000 0.219 137 A C 2.198 179.532 177.584 -0.416 0.000 1.176 137 A CA 1.715 53.290 52.037 -0.770 0.000 0.631 137 A CB -0.785 17.162 19.000 -1.755 0.000 0.814 137 A HN 0.516 nan 8.150 nan 0.000 0.446 138 A N -0.905 121.758 122.820 -0.261 0.000 2.066 138 A HA -0.027 4.297 4.320 0.008 0.000 0.218 138 A C 1.846 179.377 177.584 -0.088 0.000 1.157 138 A CA 1.540 53.504 52.037 -0.122 0.000 0.670 138 A CB -0.263 18.695 19.000 -0.071 0.000 0.804 138 A HN 0.634 nan 8.150 nan 0.000 0.453 139 E N -1.316 118.822 120.200 -0.103 0.000 2.251 139 E HA 0.022 4.377 4.350 0.008 0.000 0.194 139 E C 1.493 178.057 176.600 -0.061 0.000 0.964 139 E CA 0.606 56.965 56.400 -0.067 0.000 0.868 139 E CB 0.189 29.852 29.700 -0.062 0.000 0.828 139 E HN 0.681 nan 8.360 nan 0.000 0.481 140 Q N -0.579 119.170 119.800 -0.085 0.000 2.140 140 Q HA 0.248 4.593 4.340 0.008 0.000 0.227 140 Q C -0.057 175.909 176.000 -0.057 0.000 0.798 140 Q CA 0.110 55.878 55.803 -0.058 0.000 0.987 140 Q CB 2.194 30.903 28.738 -0.049 0.000 1.161 140 Q HN 0.199 nan 8.270 nan 0.000 0.480 141 G N 0.323 109.062 108.800 -0.103 0.000 2.733 141 G HA2 -0.257 3.707 3.960 0.008 0.000 0.686 141 G HA3 -0.257 3.707 3.960 0.008 0.000 0.686 141 G C -0.340 174.506 174.900 -0.090 0.000 1.373 141 G CA -0.409 44.652 45.100 -0.065 0.000 0.838 141 G HN 0.371 nan 8.290 nan 0.000 0.588 142 W N 0.444 121.777 121.300 0.055 0.000 2.425 142 W HA 0.076 4.739 4.660 0.006 0.000 0.277 142 W C 2.646 179.214 176.519 0.081 0.000 1.231 142 W CA 1.242 58.629 57.345 0.071 0.000 1.248 142 W CB -0.016 29.487 29.460 0.071 0.000 1.117 142 W HN 0.903 nan 8.180 nan 0.000 0.568 143 E N 0.147 120.494 120.200 0.246 0.000 2.130 143 E HA -0.286 4.069 4.350 0.008 0.000 0.196 143 E C 2.108 178.796 176.600 0.147 0.000 0.998 143 E CA 1.889 58.386 56.400 0.161 0.000 0.806 143 E CB -1.043 28.711 29.700 0.090 0.000 0.738 143 E HN 0.239 nan 8.360 nan 0.000 0.459 144 S N 1.500 117.259 115.700 0.098 0.000 2.368 144 S HA -0.137 4.338 4.470 0.008 0.000 0.225 144 S C 2.128 176.788 174.600 0.099 0.000 1.030 144 S CA 0.958 59.201 58.200 0.072 0.000 0.999 144 S CB -0.639 62.576 63.200 0.025 0.000 0.844 144 S HN 0.279 nan 8.310 nan 0.000 0.459 145 L N 0.812 122.111 121.223 0.126 0.000 2.056 145 L HA -0.096 4.249 4.340 0.008 0.000 0.207 145 L C 3.095 180.073 176.870 0.181 0.000 1.078 145 L CA 1.793 56.733 54.840 0.167 0.000 0.749 145 L CB -0.852 41.341 42.059 0.224 0.000 0.901 145 L HN 0.488 nan 8.230 nan 0.000 0.433 146 H N 0.731 119.884 119.070 0.138 0.000 2.421 146 H HA -0.127 4.434 4.556 0.007 0.000 0.298 146 H C 2.380 177.727 175.328 0.032 0.000 1.087 146 H CA 1.506 57.601 56.048 0.079 0.000 1.330 146 H CB 0.275 30.077 29.762 0.066 0.000 1.388 146 H HN 0.166 nan 8.280 nan 0.000 0.526 147 R N 0.378 120.973 120.500 0.159 0.000 2.096 147 R HA -0.115 4.229 4.340 0.008 0.000 0.235 147 R C 2.686 178.990 176.300 0.007 0.000 1.127 147 R CA 1.520 57.669 56.100 0.081 0.000 0.968 147 R CB -0.109 30.239 30.300 0.080 0.000 0.861 147 R HN 0.436 nan 8.270 nan 0.000 0.440 148 Q N 0.061 119.872 119.800 0.018 0.000 2.084 148 Q HA -0.170 4.175 4.340 0.008 0.000 0.202 148 Q C 1.897 177.843 176.000 -0.090 0.000 0.978 148 Q CA 1.322 57.127 55.803 0.004 0.000 0.844 148 Q CB -0.033 28.752 28.738 0.079 0.000 0.898 148 Q HN 0.246 nan 8.270 nan 0.000 0.426 149 L N 0.832 121.971 121.223 -0.140 0.000 2.131 149 L HA -0.188 4.156 4.340 0.008 0.000 0.210 149 L C 2.279 178.997 176.870 -0.254 0.000 1.092 149 L CA 1.747 56.444 54.840 -0.239 0.000 0.759 149 L CB -0.364 41.530 42.059 -0.275 0.000 0.903 149 L HN 0.292 nan 8.230 nan 0.000 0.435 150 Q N -0.823 118.836 119.800 -0.235 0.000 2.135 150 Q HA -0.279 4.065 4.340 0.008 0.000 0.204 150 Q C 2.135 178.061 176.000 -0.122 0.000 0.981 150 Q CA 2.057 57.763 55.803 -0.161 0.000 0.856 150 Q CB 0.023 28.711 28.738 -0.084 0.000 0.902 150 Q HN 0.644 nan 8.270 nan 0.000 0.425 151 E N -1.001 119.130 120.200 -0.115 0.000 2.051 151 E HA -0.140 4.215 4.350 0.008 0.000 0.189 151 E C 1.928 178.434 176.600 -0.155 0.000 0.979 151 E CA 1.218 57.559 56.400 -0.098 0.000 0.803 151 E CB 0.259 29.923 29.700 -0.059 0.000 0.761 151 E HN 0.351 nan 8.360 nan 0.000 0.451 152 V N -1.467 118.293 119.914 -0.257 0.000 2.500 152 V HA 0.042 4.167 4.120 0.008 0.000 0.243 152 V C 0.622 176.495 176.094 -0.369 0.000 1.039 152 V CA 1.303 63.344 62.300 -0.432 0.000 1.053 152 V CB 0.346 31.612 31.823 -0.928 0.000 0.695 152 V HN 0.050 nan 8.190 nan 0.000 0.463 153 D N 0.036 120.253 120.400 -0.305 0.000 2.443 153 D HA 0.393 5.037 4.640 0.008 0.000 0.281 153 D C -2.128 174.073 176.300 -0.165 0.000 1.210 153 D CA -1.964 51.904 54.000 -0.221 0.000 0.875 153 D CB 1.627 42.292 40.800 -0.226 0.000 1.125 153 D HN 0.153 nan 8.370 nan 0.000 0.503 154 P HA -0.143 nan 4.420 nan 0.000 0.216 154 P C 1.651 178.905 177.300 -0.076 0.000 1.153 154 P CA 0.617 63.660 63.100 -0.096 0.000 0.858 154 P CB 0.561 32.220 31.700 -0.069 0.000 0.789 155 V N -0.150 119.724 119.914 -0.066 0.000 2.427 155 V HA -0.206 3.919 4.120 0.008 0.000 0.248 155 V C 2.428 178.495 176.094 -0.046 0.000 1.051 155 V CA 2.152 64.425 62.300 -0.046 0.000 1.048 155 V CB -1.681 30.120 31.823 -0.037 0.000 0.666 155 V HN 0.102 nan 8.190 nan 0.000 0.456 156 A N -0.059 122.720 122.820 -0.068 0.000 1.929 156 A HA 0.030 4.354 4.320 0.008 0.000 0.216 156 A C 2.419 179.956 177.584 -0.077 0.000 1.176 156 A CA 1.610 53.609 52.037 -0.065 0.000 0.628 156 A CB -0.640 18.311 19.000 -0.082 0.000 0.816 156 A HN 0.528 nan 8.150 nan 0.000 0.444 157 A N 0.061 122.799 122.820 -0.136 0.000 1.940 157 A HA 0.117 4.442 4.320 0.008 0.000 0.219 157 A C 2.459 180.038 177.584 -0.009 0.000 1.176 157 A CA 2.126 54.034 52.037 -0.215 0.000 0.631 157 A CB -0.893 17.936 19.000 -0.284 0.000 0.814 157 A HN 0.989 nan 8.150 nan 0.000 0.446 158 A N -0.567 122.253 122.820 -0.000 0.000 1.897 158 A HA -0.097 4.228 4.320 0.008 0.000 0.215 158 A C 2.262 179.875 177.584 0.049 0.000 1.181 158 A CA 1.603 53.660 52.037 0.035 0.000 0.620 158 A CB -0.426 18.579 19.000 0.009 0.000 0.821 158 A HN 0.544 nan 8.150 nan 0.000 0.443 159 R N -0.543 119.977 120.500 0.033 0.000 2.073 159 R HA 0.099 4.443 4.340 0.008 0.000 0.229 159 R C -0.077 176.263 176.300 0.066 0.000 1.120 159 R CA 0.586 56.709 56.100 0.037 0.000 0.967 159 R CB -0.187 30.124 30.300 0.019 0.000 0.862 159 R HN 0.463 nan 8.270 nan 0.000 0.436 160 I N 2.153 122.771 120.570 0.080 0.000 2.352 160 I HA 0.038 4.212 4.170 0.008 0.000 0.290 160 I C 0.237 176.470 176.117 0.193 0.000 1.036 160 I CA -0.416 60.952 61.300 0.113 0.000 1.336 160 I CB 0.961 39.009 38.000 0.080 0.000 1.407 160 I HN 0.228 nan 8.210 nan 0.000 0.497 161 H N 9.125 128.227 119.070 0.053 0.000 2.732 161 H HA 0.122 4.682 4.556 0.007 0.000 0.351 161 H C -1.756 173.548 175.328 -0.040 0.000 1.090 161 H CA -1.464 54.577 56.048 -0.010 0.000 1.431 161 H CB 1.724 31.461 29.762 -0.042 0.000 1.447 161 H HN 0.349 nan 8.280 nan 0.000 0.582 162 P HA -0.143 nan 4.420 nan 0.000 0.219 162 P C 0.698 178.024 177.300 0.043 0.000 1.144 162 P CA 1.266 64.192 63.100 -0.291 0.000 0.806 162 P CB 0.340 31.725 31.700 -0.524 0.000 0.771 163 N N -0.891 117.943 118.700 0.224 0.000 2.235 163 N HA -0.018 4.726 4.740 0.008 0.000 0.209 163 N C -0.156 175.318 175.510 -0.059 0.000 1.122 163 N CA 0.221 53.322 53.050 0.086 0.000 0.845 163 N CB -0.011 38.539 38.487 0.105 0.000 1.004 163 N HN 0.060 nan 8.380 nan 0.000 0.499 164 D N 1.011 121.378 120.400 -0.055 0.000 2.499 164 D HA 0.215 4.860 4.640 0.008 0.000 0.225 164 D C -1.664 174.456 176.300 -0.300 0.000 1.124 164 D CA -2.185 51.737 54.000 -0.130 0.000 0.938 164 D CB 1.338 42.123 40.800 -0.025 0.000 1.014 164 D HN 0.028 nan 8.370 nan 0.000 0.517 165 P HA -0.168 nan 4.420 nan 0.000 0.215 165 P C 1.368 178.344 177.300 -0.540 0.000 1.153 165 P CA 0.999 63.458 63.100 -1.069 0.000 0.853 165 P CB 0.356 31.405 31.700 -1.084 0.000 0.788 166 Q N -0.414 119.226 119.800 -0.267 0.000 2.079 166 Q HA -0.133 4.211 4.340 0.008 0.000 0.200 166 Q C 2.207 178.180 176.000 -0.045 0.000 0.974 166 Q CA 1.379 57.119 55.803 -0.105 0.000 0.840 166 Q CB -0.054 28.654 28.738 -0.052 0.000 0.898 166 Q HN 0.163 nan 8.270 nan 0.000 0.430 167 R N -0.365 120.108 120.500 -0.045 0.000 2.161 167 R HA -0.035 4.310 4.340 0.008 0.000 0.213 167 R C 2.189 178.496 176.300 0.012 0.000 1.055 167 R CA 0.298 56.397 56.100 -0.001 0.000 0.996 167 R CB -0.084 30.221 30.300 0.009 0.000 0.901 167 R HN 0.219 nan 8.270 nan 0.000 0.456 168 L N 0.738 121.961 121.223 -0.001 0.000 2.005 168 L HA -0.099 4.245 4.340 0.008 0.000 0.207 168 L C 2.309 179.266 176.870 0.144 0.000 1.072 168 L CA 1.830 56.714 54.840 0.073 0.000 0.744 168 L CB -0.919 41.203 42.059 0.105 0.000 0.895 168 L HN 0.007 nan 8.230 nan 0.000 0.433 169 S N -0.844 114.966 115.700 0.183 0.000 2.374 169 S HA -0.285 4.189 4.470 0.008 0.000 0.227 169 S C 2.286 176.971 174.600 0.143 0.000 1.037 169 S CA 1.634 59.989 58.200 0.258 0.000 1.024 169 S CB -0.352 63.013 63.200 0.275 0.000 0.861 169 S HN 0.491 nan 8.310 nan 0.000 0.456 170 R N 1.324 121.875 120.500 0.085 0.000 2.075 170 R HA 0.187 4.531 4.340 0.008 0.000 0.232 170 R C 2.295 178.613 176.300 0.030 0.000 1.126 170 R CA 1.820 57.956 56.100 0.059 0.000 0.963 170 R CB -1.258 29.069 30.300 0.045 0.000 0.858 170 R HN 0.404 nan 8.270 nan 0.000 0.435 171 A N 0.298 123.124 122.820 0.011 0.000 1.898 171 A HA -0.065 4.260 4.320 0.008 0.000 0.216 171 A C 2.271 179.808 177.584 -0.078 0.000 1.181 171 A CA 1.396 53.416 52.037 -0.029 0.000 0.620 171 A CB -0.567 18.405 19.000 -0.045 0.000 0.819 171 A HN 0.342 nan 8.150 nan 0.000 0.442 172 L N -0.928 120.233 121.223 -0.104 0.000 2.005 172 L HA -0.190 4.155 4.340 0.008 0.000 0.207 172 L C 2.653 179.295 176.870 -0.381 0.000 1.072 172 L CA 1.761 56.407 54.840 -0.324 0.000 0.744 172 L CB -0.535 41.370 42.059 -0.257 0.000 0.895 172 L HN 0.592 nan 8.230 nan 0.000 0.433 173 E N 0.173 120.334 120.200 -0.064 0.000 2.086 173 E HA -0.267 4.087 4.350 0.008 0.000 0.200 173 E C 2.156 178.787 176.600 0.051 0.000 1.012 173 E CA 2.188 58.640 56.400 0.088 0.000 0.812 173 E CB 0.001 29.773 29.700 0.120 0.000 0.743 173 E HN 0.263 nan 8.360 nan 0.000 0.453 174 V N 0.690 120.618 119.914 0.024 0.000 2.407 174 V HA -0.230 3.894 4.120 0.008 0.000 0.248 174 V C 2.086 178.217 176.094 0.062 0.000 1.055 174 V CA 1.906 64.230 62.300 0.041 0.000 1.049 174 V CB -0.679 31.165 31.823 0.035 0.000 0.662 174 V HN 0.355 nan 8.190 nan 0.000 0.455 175 F N 0.556 120.415 119.950 -0.152 0.000 2.113 175 F HA -0.128 4.405 4.527 0.009 0.000 0.297 175 F C 2.064 177.847 175.800 -0.029 0.000 1.103 175 F CA 1.431 59.340 58.000 -0.152 0.000 1.248 175 F CB -0.527 38.299 39.000 -0.290 0.000 0.999 175 F HN 0.152 nan 8.300 nan 0.000 0.475 176 F N 0.575 120.473 119.950 -0.087 0.000 2.202 176 F HA -0.169 4.362 4.527 0.006 0.000 0.301 176 F C 2.410 178.107 175.800 -0.172 0.000 1.082 176 F CA 1.022 58.906 58.000 -0.193 0.000 1.313 176 F CB -1.281 37.699 39.000 -0.034 0.000 1.024 176 F HN 0.027 nan 8.300 nan 0.000 0.495 177 I N -0.848 119.771 120.570 0.081 0.000 2.406 177 I HA -0.185 3.990 4.170 0.008 0.000 0.249 177 I C 2.089 178.195 176.117 -0.018 0.000 1.122 177 I CA 1.644 62.965 61.300 0.034 0.000 1.431 177 I CB -0.304 37.724 38.000 0.047 0.000 1.087 177 I HN 0.157 nan 8.210 nan 0.000 0.424 178 S N -0.945 114.730 115.700 -0.042 0.000 2.578 178 S HA 0.289 4.764 4.470 0.008 0.000 0.228 178 S C 1.571 176.130 174.600 -0.068 0.000 1.022 178 S CA 0.373 58.550 58.200 -0.037 0.000 0.967 178 S CB 0.985 64.185 63.200 0.000 0.000 0.914 178 S HN 0.505 nan 8.310 nan 0.000 0.515 179 G N 1.720 110.407 108.800 -0.189 0.000 2.189 179 G HA2 -0.254 3.710 3.960 0.008 0.000 0.267 179 G HA3 -0.254 3.710 3.960 0.008 0.000 0.267 179 G C -0.022 174.917 174.900 0.066 0.000 0.975 179 G CA 0.674 45.638 45.100 -0.227 0.000 0.644 179 G HN 0.545 nan 8.290 nan 0.000 0.537 180 K N 1.186 121.661 120.400 0.125 0.000 2.156 180 K HA 0.566 4.891 4.320 0.008 0.000 0.254 180 K C 0.719 177.471 176.600 0.254 0.000 0.950 180 K CA 0.129 56.524 56.287 0.180 0.000 0.849 180 K CB 1.535 34.086 32.500 0.085 0.000 1.100 180 K HN 0.411 nan 8.250 nan 0.000 0.434 181 T N -0.989 113.665 114.554 0.166 0.000 2.904 181 T HA 0.100 4.454 4.350 0.008 0.000 0.290 181 T C 1.430 176.148 174.700 0.029 0.000 1.018 181 T CA -0.710 61.425 62.100 0.058 0.000 1.075 181 T CB 0.706 69.530 68.868 -0.074 0.000 0.986 181 T HN 0.409 nan 8.240 nan 0.000 0.523 182 L N 2.396 123.619 121.223 -0.001 0.000 2.013 182 L HA -0.086 4.258 4.340 0.008 0.000 0.212 182 L C 2.692 179.558 176.870 -0.007 0.000 1.073 182 L CA 2.337 57.175 54.840 -0.002 0.000 0.753 182 L CB -1.449 40.600 42.059 -0.017 0.000 0.890 182 L HN 1.006 nan 8.230 nan 0.000 0.432 183 T N -0.965 113.575 114.554 -0.023 0.000 2.652 183 T HA -0.277 4.077 4.350 0.008 0.000 0.267 183 T C 1.702 176.398 174.700 -0.007 0.000 1.039 183 T CA 1.630 63.718 62.100 -0.019 0.000 1.153 183 T CB -0.319 68.529 68.868 -0.033 0.000 0.863 183 T HN 0.440 nan 8.240 nan 0.000 0.428 184 E N 0.952 121.150 120.200 -0.003 0.000 2.070 184 E HA -0.136 4.219 4.350 0.008 0.000 0.197 184 E C 2.015 178.622 176.600 0.012 0.000 1.004 184 E CA 1.294 57.699 56.400 0.008 0.000 0.805 184 E CB -0.515 29.198 29.700 0.022 0.000 0.744 184 E HN 0.477 nan 8.360 nan 0.000 0.451 185 L N -0.116 121.116 121.223 0.016 0.000 2.156 185 L HA -0.060 4.285 4.340 0.008 0.000 0.208 185 L C 2.367 179.243 176.870 0.010 0.000 1.095 185 L CA 1.496 56.345 54.840 0.015 0.000 0.770 185 L CB -0.494 41.577 42.059 0.020 0.000 0.914 185 L HN 0.312 nan 8.230 nan 0.000 0.439 186 T N -4.369 110.190 114.554 0.008 0.000 3.148 186 T HA -0.026 4.328 4.350 0.008 0.000 0.253 186 T C 1.501 176.204 174.700 0.005 0.000 1.134 186 T CA 0.154 62.258 62.100 0.007 0.000 1.051 186 T CB 0.090 68.963 68.868 0.008 0.000 0.959 186 T HN 0.334 nan 8.240 nan 0.000 0.525 187 Q N 1.043 120.845 119.800 0.003 0.000 2.331 187 Q HA 0.058 4.402 4.340 0.008 0.000 0.203 187 Q C 0.236 176.238 176.000 0.003 0.000 0.944 187 Q CA 0.500 56.304 55.803 0.002 0.000 0.892 187 Q CB 0.046 28.785 28.738 0.000 0.000 0.983 187 Q HN 0.432 nan 8.270 nan 0.000 0.482 188 T N 1.111 115.667 114.554 0.004 0.000 2.769 188 T HA 0.097 4.452 4.350 0.008 0.000 0.293 188 T C -0.041 174.662 174.700 0.004 0.000 0.931 188 T CA 0.054 62.156 62.100 0.004 0.000 1.139 188 T CB 1.070 69.940 68.868 0.005 0.000 0.881 188 T HN -0.017 nan 8.240 nan 0.000 0.532 189 S N 2.243 117.945 115.700 0.003 0.000 2.632 189 S HA 0.590 5.064 4.470 0.008 0.000 0.271 189 S C 0.850 175.454 174.600 0.005 0.000 1.260 189 S CA -0.739 57.463 58.200 0.004 0.000 1.010 189 S CB 0.523 63.724 63.200 0.002 0.000 0.965 189 S HN 0.861 nan 8.310 nan 0.000 0.534 190 G N 1.759 110.564 108.800 0.008 0.000 2.467 190 G HA2 0.257 4.222 3.960 0.008 0.000 0.257 190 G HA3 0.257 4.222 3.960 0.008 0.000 0.257 190 G C -0.712 174.194 174.900 0.011 0.000 1.227 190 G CA -0.543 44.563 45.100 0.010 0.000 0.835 190 G HN 0.763 nan 8.290 nan 0.000 0.556 191 D N 0.873 121.280 120.400 0.013 0.000 2.383 191 D HA 0.332 4.977 4.640 0.008 0.000 0.252 191 D C 0.777 177.094 176.300 0.028 0.000 1.166 191 D CA 0.341 54.352 54.000 0.017 0.000 0.879 191 D CB 1.538 42.348 40.800 0.016 0.000 1.164 191 D HN 0.480 nan 8.370 nan 0.000 0.462 192 A N 2.409 125.246 122.820 0.029 0.000 2.386 192 A HA 0.163 4.488 4.320 0.008 0.000 0.248 192 A C 0.125 177.747 177.584 0.064 0.000 1.082 192 A CA -0.531 51.531 52.037 0.040 0.000 0.789 192 A CB 0.391 19.406 19.000 0.025 0.000 1.025 192 A HN 0.529 nan 8.150 nan 0.000 0.490 193 L N 3.352 124.630 121.223 0.092 0.000 2.477 193 L HA 0.296 4.641 4.340 0.008 0.000 0.272 193 L C -1.569 175.398 176.870 0.163 0.000 1.157 193 L CA -1.165 53.761 54.840 0.144 0.000 0.889 193 L CB 0.392 42.550 42.059 0.166 0.000 1.158 193 L HN 0.486 nan 8.230 nan 0.000 0.473 194 P HA 0.141 nan 4.420 nan 0.000 0.212 194 P C -1.517 175.827 177.300 0.073 0.000 1.816 194 P CA 0.163 63.324 63.100 0.102 0.000 0.944 194 P CB -0.523 31.200 31.700 0.038 0.000 1.896 195 Y N -0.730 119.560 120.300 -0.016 0.000 2.504 195 Y HA 0.344 4.898 4.550 0.007 0.000 0.344 195 Y C 0.382 176.236 175.900 -0.077 0.000 1.023 195 Y CA -1.269 56.813 58.100 -0.029 0.000 1.020 195 Y CB 2.280 40.738 38.460 -0.005 0.000 1.282 195 Y HN -0.123 nan 8.280 nan 0.000 0.454 196 Q N 2.491 122.314 119.800 0.038 0.000 2.323 196 Q HA 0.427 4.771 4.340 0.008 0.000 0.257 196 Q C -1.562 174.346 176.000 -0.154 0.000 1.022 196 Q CA -0.153 55.600 55.803 -0.083 0.000 0.919 196 Q CB 0.970 29.644 28.738 -0.107 0.000 1.220 196 Q HN 0.511 nan 8.270 nan 0.000 0.427 197 V N 6.044 125.803 119.914 -0.259 0.000 2.448 197 V HA 0.401 4.526 4.120 0.008 0.000 0.295 197 V C -1.265 174.568 176.094 -0.434 0.000 1.025 197 V CA -0.681 61.404 62.300 -0.357 0.000 0.859 197 V CB 1.269 32.748 31.823 -0.575 0.000 0.988 197 V HN 0.957 nan 8.190 nan 0.000 0.431 198 H N 5.095 124.058 119.070 -0.179 0.000 2.604 198 H HA 0.502 5.063 4.556 0.007 0.000 0.306 198 H C -0.280 174.820 175.328 -0.380 0.000 1.075 198 H CA -0.136 55.770 56.048 -0.236 0.000 1.357 198 H CB 0.914 30.610 29.762 -0.110 0.000 1.426 198 H HN 0.632 nan 8.280 nan 0.000 0.470 199 Q N 3.542 123.106 119.800 -0.393 0.000 2.333 199 Q HA 0.365 4.710 4.340 0.008 0.000 0.265 199 Q C -1.051 174.623 176.000 -0.544 0.000 0.989 199 Q CA -0.575 55.018 55.803 -0.351 0.000 0.842 199 Q CB 1.758 30.364 28.738 -0.219 0.000 1.262 199 Q HN 0.480 nan 8.270 nan 0.000 0.451 200 F N 0.591 120.490 119.950 -0.085 0.000 2.556 200 F HA 0.771 5.303 4.527 0.007 0.000 0.327 200 F C -0.069 175.508 175.800 -0.372 0.000 1.059 200 F CA -1.134 56.771 58.000 -0.159 0.000 0.953 200 F CB 1.785 40.742 39.000 -0.072 0.000 1.227 200 F HN 0.484 nan 8.300 nan 0.000 0.478 201 A N 2.916 125.540 122.820 -0.326 0.000 2.411 201 A HA 0.636 4.961 4.320 0.008 0.000 0.285 201 A C -1.306 176.072 177.584 -0.342 0.000 1.129 201 A CA -0.446 51.254 52.037 -0.562 0.000 0.736 201 A CB 0.678 18.970 19.000 -1.179 0.000 1.186 201 A HN 0.836 nan 8.150 nan 0.000 0.445 202 I N 2.505 122.998 120.570 -0.130 0.000 2.385 202 I HA 0.761 4.935 4.170 0.008 0.000 0.294 202 I C 0.009 176.171 176.117 0.076 0.000 0.988 202 I CA -0.089 61.219 61.300 0.015 0.000 1.265 202 I CB 1.357 39.357 38.000 -0.000 0.000 1.388 202 I HN 0.849 nan 8.210 nan 0.000 0.480 203 A N 7.105 130.035 122.820 0.182 0.000 2.605 203 A HA 0.694 5.019 4.320 0.008 0.000 0.294 203 A C -2.898 174.767 177.584 0.135 0.000 1.062 203 A CA -1.254 50.893 52.037 0.183 0.000 0.682 203 A CB 1.157 20.352 19.000 0.326 0.000 1.278 203 A HN 0.458 nan 8.150 nan 0.000 0.410 204 P HA 0.189 nan 4.420 nan 0.000 0.266 204 P C 1.138 178.452 177.300 0.023 0.000 1.186 204 P CA 0.953 64.076 63.100 0.038 0.000 0.767 204 P CB 0.664 32.373 31.700 0.014 0.000 0.820 205 A N 2.664 125.489 122.820 0.009 0.000 1.869 205 A HA -0.147 4.178 4.320 0.008 0.000 0.218 205 A C 1.278 178.837 177.584 -0.042 0.000 1.203 205 A CA 2.437 54.467 52.037 -0.011 0.000 0.638 205 A CB -1.205 17.789 19.000 -0.011 0.000 0.831 205 A HN 0.670 nan 8.150 nan 0.000 0.450 206 S N -3.281 112.391 115.700 -0.047 0.000 2.798 206 S HA 0.579 5.053 4.470 0.008 0.000 0.312 206 S C 0.521 175.063 174.600 -0.097 0.000 1.122 206 S CA -0.017 58.141 58.200 -0.071 0.000 0.949 206 S CB 1.386 64.548 63.200 -0.063 0.000 1.235 206 S HN 0.300 nan 8.310 nan 0.000 0.552 207 R N 0.279 120.699 120.500 -0.134 0.000 2.210 207 R HA 0.252 4.596 4.340 0.008 0.000 0.203 207 R C 1.685 177.791 176.300 -0.324 0.000 1.010 207 R CA 1.200 57.158 56.100 -0.237 0.000 1.008 207 R CB -0.559 29.607 30.300 -0.224 0.000 0.923 207 R HN 0.762 nan 8.270 nan 0.000 0.469 208 E N -0.087 120.011 120.200 -0.171 0.000 2.216 208 E HA -0.125 4.229 4.350 0.008 0.000 0.192 208 E C 1.458 178.019 176.600 -0.065 0.000 0.988 208 E CA 0.809 57.145 56.400 -0.106 0.000 0.834 208 E CB 0.001 29.678 29.700 -0.038 0.000 0.772 208 E HN 0.218 nan 8.360 nan 0.000 0.479 209 L N 0.873 122.055 121.223 -0.069 0.000 2.209 209 L HA -0.021 4.324 4.340 0.008 0.000 0.207 209 L C 2.087 178.945 176.870 -0.020 0.000 1.094 209 L CA 0.730 55.554 54.840 -0.027 0.000 0.790 209 L CB -0.264 41.782 42.059 -0.022 0.000 0.932 209 L HN 0.039 nan 8.230 nan 0.000 0.447 210 L N -0.547 120.635 121.223 -0.069 0.000 2.046 210 L HA -0.209 4.136 4.340 0.008 0.000 0.208 210 L C 2.487 179.387 176.870 0.049 0.000 1.077 210 L CA 1.902 56.722 54.840 -0.034 0.000 0.747 210 L CB -1.106 40.903 42.059 -0.082 0.000 0.896 210 L HN 0.362 nan 8.230 nan 0.000 0.432 211 H N -0.617 118.452 119.070 -0.001 0.000 2.387 211 H HA -0.152 4.409 4.556 0.007 0.000 0.299 211 H C 2.225 177.552 175.328 -0.002 0.000 1.090 211 H CA 1.710 57.752 56.048 -0.011 0.000 1.332 211 H CB -0.214 29.538 29.762 -0.018 0.000 1.386 211 H HN 0.548 nan 8.280 nan 0.000 0.516 212 Q N 0.434 120.310 119.800 0.128 0.000 2.046 212 Q HA -0.152 4.193 4.340 0.008 0.000 0.200 212 Q C 2.406 178.447 176.000 0.068 0.000 0.975 212 Q CA 1.230 57.080 55.803 0.078 0.000 0.836 212 Q CB 0.146 28.914 28.738 0.050 0.000 0.896 212 Q HN 0.188 nan 8.270 nan 0.000 0.428 213 R N 0.130 120.665 120.500 0.059 0.000 2.120 213 R HA -0.071 4.274 4.340 0.008 0.000 0.234 213 R C 1.999 178.338 176.300 0.065 0.000 1.123 213 R CA 1.096 57.227 56.100 0.053 0.000 0.975 213 R CB -0.151 30.172 30.300 0.039 0.000 0.866 213 R HN 0.325 nan 8.270 nan 0.000 0.446 214 I N -0.143 120.472 120.570 0.075 0.000 2.286 214 I HA -0.200 3.975 4.170 0.008 0.000 0.245 214 I C 2.306 178.475 176.117 0.087 0.000 1.104 214 I CA 1.403 62.746 61.300 0.072 0.000 1.397 214 I CB -0.254 37.783 38.000 0.063 0.000 1.072 214 I HN 0.316 nan 8.210 nan 0.000 0.417 215 E N 0.837 121.087 120.200 0.083 0.000 2.085 215 E HA -0.291 4.063 4.350 0.008 0.000 0.194 215 E C 2.185 178.935 176.600 0.249 0.000 0.994 215 E CA 1.497 57.979 56.400 0.138 0.000 0.801 215 E CB 0.049 29.812 29.700 0.105 0.000 0.743 215 E HN 0.454 nan 8.360 nan 0.000 0.453 216 Q N -0.080 119.813 119.800 0.155 0.000 2.050 216 Q HA -0.163 4.182 4.340 0.008 0.000 0.202 216 Q C 2.301 178.379 176.000 0.130 0.000 0.980 216 Q CA 1.662 57.545 55.803 0.135 0.000 0.840 216 Q CB -0.161 28.619 28.738 0.070 0.000 0.898 216 Q HN 0.130 nan 8.270 nan 0.000 0.424 217 R N -0.390 120.166 120.500 0.093 0.000 2.148 217 R HA -0.133 4.211 4.340 0.008 0.000 0.227 217 R C 1.830 178.139 176.300 0.015 0.000 1.103 217 R CA 0.847 56.972 56.100 0.041 0.000 0.983 217 R CB -0.103 30.212 30.300 0.023 0.000 0.874 217 R HN 0.224 nan 8.270 nan 0.000 0.451 218 F N 0.014 119.914 119.950 -0.082 0.000 2.128 218 F HA -0.116 4.416 4.527 0.007 0.000 0.295 218 F C 1.784 177.463 175.800 -0.203 0.000 1.100 218 F CA 1.842 59.724 58.000 -0.196 0.000 1.260 218 F CB -0.067 38.780 39.000 -0.256 0.000 1.009 218 F HN 0.125 nan 8.300 nan 0.000 0.476 219 H N -0.847 118.300 119.070 0.127 0.000 2.423 219 H HA -0.154 4.406 4.556 0.008 0.000 0.297 219 H C 2.210 177.525 175.328 -0.021 0.000 1.075 219 H CA 1.624 57.710 56.048 0.064 0.000 1.342 219 H CB -0.280 29.536 29.762 0.091 0.000 1.395 219 H HN 0.347 nan 8.280 nan 0.000 0.530 220 Q N 0.506 120.349 119.800 0.072 0.000 2.096 220 Q HA -0.224 4.121 4.340 0.008 0.000 0.204 220 Q C 1.971 177.924 176.000 -0.078 0.000 0.982 220 Q CA 1.762 57.565 55.803 0.000 0.000 0.850 220 Q CB -0.033 28.700 28.738 -0.008 0.000 0.901 220 Q HN 0.508 nan 8.270 nan 0.000 0.422 221 M N -0.162 119.316 119.600 -0.204 0.000 2.099 221 M HA -0.194 4.291 4.480 0.008 0.000 0.262 221 M C 2.076 178.253 176.300 -0.206 0.000 1.067 221 M CA 0.926 56.042 55.300 -0.306 0.000 1.124 221 M CB -0.191 32.013 32.600 -0.659 0.000 1.353 221 M HN 0.207 nan 8.290 nan 0.000 0.410 222 L N 0.432 121.517 121.223 -0.231 0.000 2.013 222 L HA -0.199 4.146 4.340 0.008 0.000 0.212 222 L C 2.670 179.556 176.870 0.027 0.000 1.073 222 L CA 2.276 57.083 54.840 -0.055 0.000 0.753 222 L CB -1.337 40.714 42.059 -0.014 0.000 0.890 222 L HN 0.293 nan 8.230 nan 0.000 0.432 223 A N -2.370 120.464 122.820 0.024 0.000 2.119 223 A HA -0.080 4.245 4.320 0.008 0.000 0.217 223 A C 2.300 179.894 177.584 0.016 0.000 1.153 223 A CA 1.353 53.410 52.037 0.032 0.000 0.692 223 A CB -0.464 18.559 19.000 0.038 0.000 0.799 223 A HN 0.390 nan 8.150 nan 0.000 0.458 224 S N -1.149 114.552 115.700 0.001 0.000 2.603 224 S HA 0.344 4.819 4.470 0.008 0.000 0.220 224 S C 1.207 175.823 174.600 0.027 0.000 0.967 224 S CA 0.732 58.934 58.200 0.003 0.000 0.920 224 S CB -0.132 63.056 63.200 -0.020 0.000 0.773 224 S HN 1.566 nan 8.310 nan 0.000 0.529 225 G N 0.981 109.806 108.800 0.041 0.000 2.203 225 G HA2 -0.261 3.704 3.960 0.008 0.000 0.231 225 G HA3 -0.261 3.704 3.960 0.008 0.000 0.231 225 G C 0.333 175.279 174.900 0.076 0.000 1.058 225 G CA 0.065 45.193 45.100 0.046 0.000 0.781 225 G HN 0.465 nan 8.290 nan 0.000 0.496 226 F N 0.806 120.693 119.950 -0.104 0.000 2.146 226 F HA 0.046 4.577 4.527 0.007 0.000 0.298 226 F C 2.167 177.898 175.800 -0.114 0.000 1.096 226 F CA 2.173 60.077 58.000 -0.160 0.000 1.275 226 F CB -0.060 38.764 39.000 -0.294 0.000 1.008 226 F HN 0.446 nan 8.300 nan 0.000 0.480 227 E N 0.037 120.119 120.200 -0.196 0.000 2.118 227 E HA -0.206 4.149 4.350 0.008 0.000 0.195 227 E C 2.225 178.732 176.600 -0.155 0.000 0.992 227 E CA 1.070 57.338 56.400 -0.220 0.000 0.804 227 E CB -0.265 29.416 29.700 -0.031 0.000 0.741 227 E HN 0.449 nan 8.360 nan 0.000 0.458 228 A N 1.176 123.949 122.820 -0.077 0.000 1.873 228 A HA -0.221 4.103 4.320 0.008 0.000 0.215 228 A C 2.086 179.653 177.584 -0.029 0.000 1.186 228 A CA 1.550 53.565 52.037 -0.036 0.000 0.616 228 A CB -0.612 18.386 19.000 -0.004 0.000 0.823 228 A HN 0.436 nan 8.150 nan 0.000 0.442 229 E N -0.142 120.044 120.200 -0.022 0.000 2.070 229 E HA -0.177 4.178 4.350 0.008 0.000 0.197 229 E C 1.798 178.419 176.600 0.034 0.000 1.004 229 E CA 1.835 58.258 56.400 0.037 0.000 0.805 229 E CB -0.139 29.626 29.700 0.108 0.000 0.744 229 E HN 0.317 nan 8.360 nan 0.000 0.451 230 V N 0.999 120.845 119.914 -0.113 0.000 2.667 230 V HA -0.166 3.959 4.120 0.008 0.000 0.252 230 V C 2.496 178.596 176.094 0.011 0.000 1.065 230 V CA 1.721 64.004 62.300 -0.028 0.000 1.083 230 V CB -0.584 31.079 31.823 -0.266 0.000 0.692 230 V HN 0.261 nan 8.190 nan 0.000 0.468 231 R N 0.459 120.927 120.500 -0.052 0.000 2.092 231 R HA -0.110 4.234 4.340 0.008 0.000 0.231 231 R C 2.315 178.652 176.300 0.061 0.000 1.119 231 R CA 1.447 57.532 56.100 -0.024 0.000 0.970 231 R CB -0.338 29.930 30.300 -0.052 0.000 0.864 231 R HN 0.469 nan 8.270 nan 0.000 0.440 232 A N 1.355 124.211 122.820 0.059 0.000 1.883 232 A HA -0.155 4.170 4.320 0.008 0.000 0.217 232 A C 2.190 179.839 177.584 0.108 0.000 1.186 232 A CA 1.281 53.362 52.037 0.073 0.000 0.624 232 A CB -0.632 18.408 19.000 0.066 0.000 0.822 232 A HN 0.331 nan 8.150 nan 0.000 0.444 233 L N -2.263 119.057 121.223 0.162 0.000 1.989 233 L HA -0.201 4.144 4.340 0.008 0.000 0.211 233 L C 2.511 179.548 176.870 0.278 0.000 1.071 233 L CA 1.872 56.858 54.840 0.244 0.000 0.749 233 L CB -0.633 41.650 42.059 0.375 0.000 0.890 233 L HN 0.475 nan 8.230 nan 0.000 0.431 234 F N 0.694 120.626 119.950 -0.030 0.000 2.161 234 F HA -0.255 4.278 4.527 0.010 0.000 0.300 234 F C 2.383 178.100 175.800 -0.139 0.000 1.089 234 F CA 1.302 59.077 58.000 -0.377 0.000 1.282 234 F CB -0.176 38.421 39.000 -0.672 0.000 1.010 234 F HN 0.014 nan 8.300 nan 0.000 0.485 235 A N -0.032 122.807 122.820 0.032 0.000 2.014 235 A HA -0.100 4.224 4.320 0.008 0.000 0.218 235 A C 2.259 179.825 177.584 -0.031 0.000 1.163 235 A CA 1.029 53.061 52.037 -0.008 0.000 0.652 235 A CB -0.581 18.442 19.000 0.038 0.000 0.808 235 A HN 0.400 nan 8.150 nan 0.000 0.449 236 R N -1.342 119.162 120.500 0.006 0.000 2.103 236 R HA -0.063 4.281 4.340 0.008 0.000 0.242 236 R C 1.710 178.006 176.300 -0.007 0.000 1.142 236 R CA 1.291 57.401 56.100 0.017 0.000 0.960 236 R CB -0.310 30.022 30.300 0.052 0.000 0.858 236 R HN 0.765 nan 8.270 nan 0.000 0.439 237 G N 0.530 109.311 108.800 -0.032 0.000 2.194 237 G HA2 -0.224 3.741 3.960 0.008 0.000 0.236 237 G HA3 -0.224 3.741 3.960 0.008 0.000 0.236 237 G C 0.247 175.155 174.900 0.014 0.000 0.987 237 G CA 0.454 45.522 45.100 -0.053 0.000 0.635 237 G HN 0.551 nan 8.290 nan 0.000 0.520 238 D N 0.095 120.530 120.400 0.058 0.000 2.501 238 D HA 0.322 4.966 4.640 0.008 0.000 0.224 238 D C 0.695 177.089 176.300 0.156 0.000 1.202 238 D CA -0.207 53.849 54.000 0.092 0.000 0.829 238 D CB -0.051 40.787 40.800 0.062 0.000 1.023 238 D HN 0.439 nan 8.370 nan 0.000 0.499 239 L N 1.444 122.762 121.223 0.159 0.000 2.342 239 L HA 0.525 4.869 4.340 0.008 0.000 0.271 239 L C -0.163 176.734 176.870 0.044 0.000 1.008 239 L CA -0.905 53.951 54.840 0.026 0.000 0.818 239 L CB 1.876 43.919 42.059 -0.026 0.000 1.296 239 L HN 0.135 nan 8.230 nan 0.000 0.427 240 H N -0.893 118.038 119.070 -0.231 0.000 3.017 240 H HA 0.250 4.809 4.556 0.005 0.000 0.346 240 H C -0.437 174.679 175.328 -0.354 0.000 1.286 240 H CA -0.832 55.087 56.048 -0.216 0.000 1.120 240 H CB 1.194 30.921 29.762 -0.059 0.000 1.860 240 H HN 0.450 nan 8.280 nan 0.000 0.542 241 T N -0.125 114.296 114.554 -0.222 0.000 3.113 241 T HA -0.079 4.276 4.350 0.008 0.000 0.263 241 T C 0.658 175.279 174.700 -0.133 0.000 1.143 241 T CA 1.018 62.962 62.100 -0.259 0.000 1.090 241 T CB -0.208 68.591 68.868 -0.114 0.000 0.922 241 T HN 0.443 nan 8.240 nan 0.000 0.521 242 D N 0.774 121.160 120.400 -0.023 0.000 2.355 242 D HA 0.141 4.786 4.640 0.008 0.000 0.218 242 D C 0.436 176.675 176.300 -0.102 0.000 1.004 242 D CA 0.178 54.190 54.000 0.020 0.000 0.880 242 D CB 0.003 40.910 40.800 0.177 0.000 0.911 242 D HN 0.386 nan 8.370 nan 0.000 0.528 243 L N 1.213 122.243 121.223 -0.321 0.000 2.349 243 L HA 0.146 4.490 4.340 0.008 0.000 0.275 243 L C -1.153 175.577 176.870 -0.233 0.000 1.115 243 L CA -1.615 53.033 54.840 -0.321 0.000 0.820 243 L CB 1.146 42.895 42.059 -0.516 0.000 1.135 243 L HN -0.243 nan 8.230 nan 0.000 0.445 244 P HA -0.215 nan 4.420 nan 0.000 0.216 244 P C 1.531 178.735 177.300 -0.159 0.000 1.154 244 P CA 1.528 64.588 63.100 -0.066 0.000 0.865 244 P CB 0.137 31.879 31.700 0.070 0.000 0.789 245 S N -1.174 114.299 115.700 -0.378 0.000 2.383 245 S HA -0.096 4.378 4.470 0.008 0.000 0.227 245 S C 1.814 176.154 174.600 -0.434 0.000 1.026 245 S CA 1.066 58.901 58.200 -0.608 0.000 0.981 245 S CB -1.238 61.281 63.200 -1.133 0.000 0.818 245 S HN -0.041 nan 8.310 nan 0.000 0.472 246 I N 1.638 121.963 120.570 -0.408 0.000 3.059 246 I HA 0.150 4.325 4.170 0.008 0.000 0.270 246 I C 2.271 178.268 176.117 -0.199 0.000 1.238 246 I CA 0.577 61.647 61.300 -0.382 0.000 1.478 246 I CB -1.020 36.541 38.000 -0.732 0.000 1.097 246 I HN 0.312 nan 8.210 nan 0.000 0.455 247 R N -0.503 119.903 120.500 -0.157 0.000 2.310 247 R HA 0.096 4.440 4.340 0.008 0.000 0.202 247 R C 0.727 177.037 176.300 0.017 0.000 0.933 247 R CA -0.115 55.952 56.100 -0.055 0.000 1.054 247 R CB 0.001 30.270 30.300 -0.052 0.000 0.985 247 R HN 0.237 nan 8.270 nan 0.000 0.489 248 C N 1.142 120.456 119.300 0.023 0.000 2.703 248 C HA 0.028 4.493 4.460 0.008 0.000 0.411 248 C C 1.172 176.299 174.990 0.229 0.000 1.290 248 C CA -0.759 58.325 59.018 0.110 0.000 2.054 248 C CB 0.367 28.152 27.740 0.074 0.000 2.732 248 C HN 0.114 nan 8.230 nan 0.000 0.650 249 V N 4.486 124.520 119.914 0.201 0.000 2.599 249 V HA 0.396 4.521 4.120 0.008 0.000 0.300 249 V C 1.409 177.676 176.094 0.288 0.000 1.034 249 V CA 2.162 64.578 62.300 0.193 0.000 1.115 249 V CB 0.236 32.131 31.823 0.119 0.000 0.934 249 V HN 1.340 nan 8.190 nan 0.000 0.485 250 G N 4.186 113.162 108.800 0.294 0.000 3.329 250 G HA2 -0.378 3.586 3.960 0.008 0.000 0.220 250 G HA3 -0.378 3.586 3.960 0.008 0.000 0.220 250 G C 0.767 175.937 174.900 0.450 0.000 1.358 250 G CA 0.778 46.108 45.100 0.383 0.000 0.856 250 G HN 0.670 nan 8.290 nan 0.000 0.551 251 Y N 1.076 121.643 120.300 0.444 0.000 2.181 251 Y HA 0.041 4.597 4.550 0.009 0.000 0.288 251 Y C 3.048 179.116 175.900 0.279 0.000 1.146 251 Y CA 2.073 60.377 58.100 0.340 0.000 1.164 251 Y CB -0.343 38.262 38.460 0.241 0.000 0.982 251 Y HN 0.342 nan 8.280 nan 0.000 0.515 252 R N 0.307 121.021 120.500 0.357 0.000 2.073 252 R HA -0.218 4.127 4.340 0.008 0.000 0.234 252 R C 1.942 178.413 176.300 0.284 0.000 1.134 252 R CA 1.921 58.173 56.100 0.253 0.000 0.952 252 R CB -0.092 30.296 30.300 0.145 0.000 0.850 252 R HN 0.328 nan 8.270 nan 0.000 0.433 253 Q N -0.241 119.702 119.800 0.239 0.000 2.119 253 Q HA -0.117 4.227 4.340 0.008 0.000 0.201 253 Q C 1.810 177.935 176.000 0.208 0.000 0.972 253 Q CA 1.466 57.385 55.803 0.194 0.000 0.847 253 Q CB -0.200 28.621 28.738 0.137 0.000 0.903 253 Q HN 0.180 nan 8.270 nan 0.000 0.433 254 M N -0.747 118.978 119.600 0.208 0.000 2.213 254 M HA -0.132 4.352 4.480 0.008 0.000 0.263 254 M C 1.482 177.873 176.300 0.151 0.000 1.062 254 M CA 1.401 56.775 55.300 0.122 0.000 1.105 254 M CB -0.351 32.185 32.600 -0.107 0.000 1.385 254 M HN 0.392 nan 8.290 nan 0.000 0.417 255 W N -0.016 121.320 121.300 0.060 0.000 2.355 255 W HA -0.198 4.467 4.660 0.007 0.000 0.309 255 W C 2.124 178.672 176.519 0.049 0.000 1.206 255 W CA 1.898 59.288 57.345 0.075 0.000 1.284 255 W CB -0.686 28.874 29.460 0.166 0.000 1.145 255 W HN 0.230 nan 8.180 nan 0.000 0.502 256 S N -0.167 115.719 115.700 0.310 0.000 2.359 256 S HA -0.286 4.189 4.470 0.008 0.000 0.224 256 S C 1.458 176.106 174.600 0.081 0.000 1.035 256 S CA 1.849 60.166 58.200 0.196 0.000 1.018 256 S CB -1.193 62.117 63.200 0.183 0.000 0.876 256 S HN 0.400 nan 8.310 nan 0.000 0.448 257 Y N 2.359 122.638 120.300 -0.034 0.000 2.081 257 Y HA -0.183 4.372 4.550 0.007 0.000 0.280 257 Y C 1.899 177.678 175.900 -0.203 0.000 1.163 257 Y CA 1.514 59.564 58.100 -0.083 0.000 1.135 257 Y CB -0.669 37.752 38.460 -0.065 0.000 0.970 257 Y HN 0.162 nan 8.280 nan 0.000 0.498 258 L N -0.020 120.883 121.223 -0.534 0.000 2.191 258 L HA -0.185 4.159 4.340 0.008 0.000 0.212 258 L C 2.176 178.540 176.870 -0.844 0.000 1.103 258 L CA 1.534 55.799 54.840 -0.959 0.000 0.769 258 L CB -0.518 40.647 42.059 -1.490 0.000 0.908 258 L HN 0.291 nan 8.230 nan 0.000 0.438 259 E N -0.064 119.840 120.200 -0.492 0.000 2.482 259 E HA -0.030 4.325 4.350 0.008 0.000 0.196 259 E C 1.308 177.848 176.600 -0.101 0.000 1.047 259 E CA 0.446 56.769 56.400 -0.128 0.000 0.869 259 E CB 0.086 29.840 29.700 0.090 0.000 0.836 259 E HN 0.535 nan 8.360 nan 0.000 0.520 260 G N 1.478 110.166 108.800 -0.185 0.000 2.147 260 G HA2 -0.327 3.637 3.960 0.008 0.000 0.244 260 G HA3 -0.327 3.637 3.960 0.008 0.000 0.244 260 G C 0.490 175.369 174.900 -0.034 0.000 1.005 260 G CA 0.582 45.605 45.100 -0.129 0.000 0.713 260 G HN 0.381 nan 8.290 nan 0.000 0.515 261 E N -0.676 119.526 120.200 0.003 0.000 2.400 261 E HA 0.305 4.660 4.350 0.008 0.000 0.195 261 E C 1.389 178.027 176.600 0.063 0.000 1.012 261 E CA 0.976 57.404 56.400 0.047 0.000 0.875 261 E CB 0.292 30.039 29.700 0.079 0.000 0.859 261 E HN 0.890 nan 8.360 nan 0.000 0.498 262 I N -2.726 117.895 120.570 0.084 0.000 2.994 262 I HA 0.401 4.576 4.170 0.008 0.000 0.306 262 I C -0.060 176.166 176.117 0.182 0.000 1.195 262 I CA -1.354 60.014 61.300 0.113 0.000 1.001 262 I CB 1.988 40.058 38.000 0.117 0.000 1.244 262 I HN -0.220 nan 8.210 nan 0.000 0.437 263 S N 2.105 117.902 115.700 0.162 0.000 2.600 263 S HA 0.164 4.638 4.470 0.008 0.000 0.265 263 S C 0.823 175.578 174.600 0.259 0.000 1.325 263 S CA -0.079 58.253 58.200 0.219 0.000 1.002 263 S CB 0.711 63.993 63.200 0.136 0.000 0.921 263 S HN 0.799 nan 8.310 nan 0.000 0.554 264 Y N 1.143 121.526 120.300 0.138 0.000 2.165 264 Y HA -0.164 4.390 4.550 0.007 0.000 0.286 264 Y C 1.978 177.833 175.900 -0.075 0.000 1.155 264 Y CA 2.443 60.454 58.100 -0.148 0.000 1.164 264 Y CB -0.446 37.935 38.460 -0.132 0.000 0.978 264 Y HN 0.755 nan 8.280 nan 0.000 0.513 265 D N -0.255 120.214 120.400 0.115 0.000 2.144 265 D HA -0.168 4.477 4.640 0.008 0.000 0.200 265 D C 1.942 178.243 176.300 0.002 0.000 0.978 265 D CA 1.491 55.522 54.000 0.053 0.000 0.833 265 D CB -0.122 40.734 40.800 0.094 0.000 0.961 265 D HN 0.433 nan 8.370 nan 0.000 0.470 266 E N 0.500 120.709 120.200 0.015 0.000 2.106 266 E HA -0.114 4.240 4.350 0.008 0.000 0.192 266 E C 1.943 178.562 176.600 0.031 0.000 0.984 266 E CA 0.468 56.887 56.400 0.032 0.000 0.806 266 E CB -0.189 29.533 29.700 0.038 0.000 0.750 266 E HN 0.075 nan 8.360 nan 0.000 0.458 267 M N 0.114 119.687 119.600 -0.046 0.000 2.065 267 M HA -0.159 4.326 4.480 0.008 0.000 0.259 267 M C 1.936 178.143 176.300 -0.156 0.000 1.069 267 M CA 1.489 56.732 55.300 -0.095 0.000 1.110 267 M CB -0.516 31.947 32.600 -0.228 0.000 1.328 267 M HN 0.135 nan 8.290 nan 0.000 0.405 268 V N 0.305 120.062 119.914 -0.263 0.000 2.282 268 V HA -0.319 3.805 4.120 0.008 0.000 0.249 268 V C 2.328 178.248 176.094 -0.290 0.000 1.057 268 V CA 2.331 64.471 62.300 -0.267 0.000 1.032 268 V CB -1.311 30.382 31.823 -0.216 0.000 0.645 268 V HN 0.582 nan 8.190 nan 0.000 0.447 269 Y N 1.167 121.325 120.300 -0.236 0.000 2.114 269 Y HA -0.247 4.308 4.550 0.007 0.000 0.284 269 Y C 2.722 178.480 175.900 -0.236 0.000 1.143 269 Y CA 1.990 59.971 58.100 -0.198 0.000 1.135 269 Y CB -0.213 38.180 38.460 -0.112 0.000 0.980 269 Y HN 0.063 nan 8.280 nan 0.000 0.499 270 R N -0.379 120.077 120.500 -0.073 0.000 2.148 270 R HA -0.040 4.305 4.340 0.008 0.000 0.223 270 R C 2.506 178.656 176.300 -0.249 0.000 1.088 270 R CA 0.872 56.890 56.100 -0.136 0.000 0.985 270 R CB -0.641 29.677 30.300 0.030 0.000 0.880 270 R HN 0.541 nan 8.270 nan 0.000 0.451 271 G N 0.163 108.746 108.800 -0.362 0.000 2.414 271 G HA2 -0.200 3.765 3.960 0.008 0.000 0.215 271 G HA3 -0.200 3.765 3.960 0.008 0.000 0.215 271 G C 1.400 175.813 174.900 -0.811 0.000 1.188 271 G CA 0.666 45.453 45.100 -0.522 0.000 0.783 271 G HN 0.109 nan 8.290 nan 0.000 0.537 272 V N 0.723 119.993 119.914 -1.074 0.000 2.261 272 V HA -0.242 3.883 4.120 0.008 0.000 0.246 272 V C 3.103 178.921 176.094 -0.460 0.000 1.047 272 V CA 1.854 63.708 62.300 -0.744 0.000 1.015 272 V CB -0.920 30.542 31.823 -0.601 0.000 0.642 272 V HN 0.507 nan 8.190 nan 0.000 0.446 273 C N 0.409 119.412 119.300 -0.496 0.000 2.398 273 C HA -0.206 4.259 4.460 0.008 0.000 0.276 273 C C 3.131 177.974 174.990 -0.246 0.000 1.222 273 C CA 1.014 59.792 59.018 -0.400 0.000 1.746 273 C CB -1.493 25.961 27.740 -0.476 0.000 2.039 273 C HN 0.653 nan 8.230 nan 0.000 0.470 274 A N -0.013 122.685 122.820 -0.204 0.000 1.940 274 A HA -0.197 4.127 4.320 0.008 0.000 0.219 274 A C 2.161 179.702 177.584 -0.072 0.000 1.176 274 A CA 2.581 54.557 52.037 -0.102 0.000 0.631 274 A CB -0.998 17.970 19.000 -0.053 0.000 0.814 274 A HN 0.623 nan 8.150 nan 0.000 0.446 275 T N -0.348 114.145 114.554 -0.101 0.000 2.737 275 T HA -0.112 4.243 4.350 0.008 0.000 0.265 275 T C 2.040 176.723 174.700 -0.029 0.000 1.038 275 T CA 1.379 63.455 62.100 -0.040 0.000 1.144 275 T CB -0.237 68.617 68.868 -0.022 0.000 0.866 275 T HN 0.538 nan 8.240 nan 0.000 0.434 276 R N 1.120 121.574 120.500 -0.078 0.000 2.083 276 R HA -0.128 4.217 4.340 0.008 0.000 0.237 276 R C 2.708 179.012 176.300 0.005 0.000 1.137 276 R CA 1.536 57.617 56.100 -0.032 0.000 0.951 276 R CB -0.334 29.845 30.300 -0.202 0.000 0.851 276 R HN 0.515 nan 8.270 nan 0.000 0.434 277 Q N 0.395 120.172 119.800 -0.038 0.000 2.124 277 Q HA -0.162 4.182 4.340 0.008 0.000 0.202 277 Q C 2.115 178.126 176.000 0.018 0.000 0.977 277 Q CA 1.104 56.899 55.803 -0.014 0.000 0.850 277 Q CB -0.174 28.542 28.738 -0.037 0.000 0.901 277 Q HN 0.180 nan 8.270 nan 0.000 0.429 278 L N 0.841 122.076 121.223 0.020 0.000 1.955 278 L HA -0.177 4.167 4.340 0.008 0.000 0.213 278 L C 2.175 179.082 176.870 0.062 0.000 1.072 278 L CA 2.412 57.278 54.840 0.042 0.000 0.755 278 L CB -1.209 40.872 42.059 0.036 0.000 0.888 278 L HN 0.140 nan 8.230 nan 0.000 0.432 279 A N -0.300 122.556 122.820 0.061 0.000 1.892 279 A HA -0.341 3.984 4.320 0.008 0.000 0.218 279 A C 2.486 180.122 177.584 0.088 0.000 1.188 279 A CA 2.458 54.540 52.037 0.076 0.000 0.631 279 A CB -0.853 18.197 19.000 0.082 0.000 0.822 279 A HN 0.625 nan 8.150 nan 0.000 0.447 280 K N -0.509 119.941 120.400 0.084 0.000 2.032 280 K HA -0.191 4.133 4.320 0.008 0.000 0.209 280 K C 2.247 178.891 176.600 0.074 0.000 1.048 280 K CA 1.655 57.987 56.287 0.075 0.000 0.927 280 K CB -0.227 32.311 32.500 0.064 0.000 0.712 280 K HN 0.467 nan 8.250 nan 0.000 0.441 281 R N 0.295 120.840 120.500 0.075 0.000 2.115 281 R HA -0.104 4.241 4.340 0.008 0.000 0.230 281 R C 2.546 178.967 176.300 0.200 0.000 1.111 281 R CA 1.646 57.798 56.100 0.086 0.000 0.976 281 R CB -0.133 30.216 30.300 0.082 0.000 0.870 281 R HN 0.409 nan 8.270 nan 0.000 0.445 282 Q N 0.389 120.316 119.800 0.211 0.000 2.084 282 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 282 Q C 2.107 178.253 176.000 0.243 0.000 0.978 282 Q CA 1.289 57.243 55.803 0.251 0.000 0.844 282 Q CB -0.081 28.731 28.738 0.123 0.000 0.898 282 Q HN 0.353 nan 8.270 nan 0.000 0.426 283 I N 0.235 120.916 120.570 0.185 0.000 2.286 283 I HA -0.270 3.904 4.170 0.008 0.000 0.248 283 I C 2.159 178.404 176.117 0.214 0.000 1.115 283 I CA 1.045 62.469 61.300 0.207 0.000 1.392 283 I CB -0.256 37.834 38.000 0.150 0.000 1.065 283 I HN 0.220 nan 8.210 nan 0.000 0.418 284 T N -0.325 114.317 114.554 0.147 0.000 2.652 284 T HA -0.240 4.114 4.350 0.008 0.000 0.267 284 T C 1.451 176.243 174.700 0.153 0.000 1.039 284 T CA 1.715 63.864 62.100 0.080 0.000 1.153 284 T CB -0.470 68.368 68.868 -0.050 0.000 0.863 284 T HN 0.404 nan 8.240 nan 0.000 0.428 285 W N 1.150 122.541 121.300 0.151 0.000 2.304 285 W HA -0.119 4.546 4.660 0.007 0.000 0.315 285 W C 2.134 178.838 176.519 0.309 0.000 1.233 285 W CA 0.564 58.053 57.345 0.239 0.000 1.261 285 W CB -0.512 29.074 29.460 0.209 0.000 1.150 285 W HN 0.226 nan 8.180 nan 0.000 0.494 286 L N -0.544 120.949 121.223 0.450 0.000 2.156 286 L HA -0.093 4.252 4.340 0.008 0.000 0.208 286 L C 2.523 179.682 176.870 0.483 0.000 1.095 286 L CA 0.985 56.025 54.840 0.334 0.000 0.770 286 L CB -0.652 41.507 42.059 0.167 0.000 0.914 286 L HN -0.059 nan 8.230 nan 0.000 0.439 287 R N -0.180 120.564 120.500 0.406 0.000 2.115 287 R HA -0.063 4.282 4.340 0.008 0.000 0.230 287 R C 2.080 178.540 176.300 0.267 0.000 1.111 287 R CA 1.233 57.521 56.100 0.314 0.000 0.976 287 R CB -0.378 30.020 30.300 0.164 0.000 0.870 287 R HN 0.377 nan 8.270 nan 0.000 0.445 288 G N -0.609 108.352 108.800 0.269 0.000 3.042 288 G HA2 -0.127 3.838 3.960 0.008 0.000 0.212 288 G HA3 -0.127 3.838 3.960 0.008 0.000 0.212 288 G C 0.043 175.094 174.900 0.252 0.000 1.166 288 G CA -0.551 44.673 45.100 0.206 0.000 0.767 288 G HN 0.164 nan 8.290 nan 0.000 0.546 289 W N 1.801 123.191 121.300 0.151 0.000 2.202 289 W HA 0.420 5.084 4.660 0.007 0.000 0.332 289 W C -0.705 175.849 176.519 0.059 0.000 1.263 289 W CA -0.286 57.127 57.345 0.113 0.000 1.223 289 W CB 0.702 30.214 29.460 0.087 0.000 1.128 289 W HN 0.049 nan 8.180 nan 0.000 0.573 290 E N 1.248 121.483 120.200 0.059 0.000 2.166 290 E HA 0.455 4.809 4.350 0.008 0.000 0.275 290 E C 0.502 177.157 176.600 0.092 0.000 0.941 290 E CA 0.168 56.594 56.400 0.044 0.000 0.784 290 E CB 1.468 31.126 29.700 -0.070 0.000 1.115 290 E HN 0.648 nan 8.360 nan 0.000 0.399 291 G N 1.744 110.555 108.800 0.019 0.000 2.179 291 G HA2 -0.238 3.727 3.960 0.008 0.000 0.220 291 G HA3 -0.238 3.727 3.960 0.008 0.000 0.220 291 G C 0.123 174.854 174.900 -0.282 0.000 0.990 291 G CA -0.247 44.790 45.100 -0.105 0.000 0.646 291 G HN 0.410 nan 8.290 nan 0.000 0.517 292 V N 3.406 123.212 119.914 -0.180 0.000 2.508 292 V HA 0.352 4.477 4.120 0.008 0.000 0.281 292 V C 0.473 176.317 176.094 -0.416 0.000 1.041 292 V CA -0.574 61.522 62.300 -0.339 0.000 1.016 292 V CB 0.864 32.491 31.823 -0.326 0.000 0.984 292 V HN 0.335 nan 8.190 nan 0.000 0.478 293 H N 3.345 122.286 119.070 -0.215 0.000 2.552 293 H HA 0.228 4.789 4.556 0.007 0.000 0.311 293 H C -0.832 174.487 175.328 -0.014 0.000 1.071 293 H CA -0.534 55.501 56.048 -0.022 0.000 1.307 293 H CB 0.783 30.557 29.762 0.020 0.000 1.416 293 H HN 0.647 nan 8.280 nan 0.000 0.464 294 W N 4.002 125.413 121.300 0.185 0.000 2.351 294 W HA 0.375 5.040 4.660 0.008 0.000 0.311 294 W C -0.168 176.429 176.519 0.129 0.000 1.168 294 W CA -0.346 57.075 57.345 0.127 0.000 1.200 294 W CB 0.728 30.230 29.460 0.071 0.000 1.221 294 W HN 0.325 nan 8.180 nan 0.000 0.519 295 L N 3.020 124.420 121.223 0.295 0.000 2.342 295 L HA 0.391 4.735 4.340 0.008 0.000 0.271 295 L C -0.178 176.796 176.870 0.174 0.000 1.008 295 L CA -1.139 53.809 54.840 0.179 0.000 0.818 295 L CB 1.425 43.531 42.059 0.077 0.000 1.296 295 L HN 0.226 nan 8.230 nan 0.000 0.427 296 D N 0.438 120.905 120.400 0.113 0.000 2.313 296 D HA 0.171 4.815 4.640 0.008 0.000 0.239 296 D C 0.689 177.023 176.300 0.057 0.000 1.142 296 D CA 0.019 54.072 54.000 0.088 0.000 0.847 296 D CB 1.873 42.710 40.800 0.061 0.000 1.082 296 D HN 0.453 nan 8.370 nan 0.000 0.480 297 S N 3.131 118.866 115.700 0.059 0.000 2.359 297 S HA -0.240 4.235 4.470 0.008 0.000 0.224 297 S C 1.174 175.787 174.600 0.022 0.000 1.035 297 S CA 1.480 59.702 58.200 0.037 0.000 1.018 297 S CB -0.076 63.147 63.200 0.039 0.000 0.876 297 S HN 0.674 nan 8.310 nan 0.000 0.448 298 E N 1.022 121.236 120.200 0.022 0.000 2.485 298 E HA 0.100 4.455 4.350 0.008 0.000 0.194 298 E C 0.064 176.671 176.600 0.011 0.000 1.098 298 E CA 0.402 56.811 56.400 0.014 0.000 0.878 298 E CB -0.189 29.518 29.700 0.012 0.000 0.939 298 E HN 0.227 nan 8.360 nan 0.000 0.503 299 K N 0.790 121.197 120.400 0.012 0.000 2.827 299 K HA 0.180 4.504 4.320 0.008 0.000 0.186 299 K C -2.348 174.252 176.600 0.000 0.000 1.093 299 K CA -1.572 54.719 56.287 0.007 0.000 0.993 299 K CB 1.605 34.112 32.500 0.011 0.000 1.199 299 K HN -0.066 nan 8.250 nan 0.000 0.598 300 P HA -0.134 nan 4.420 nan 0.000 0.223 300 P C 0.765 178.050 177.300 -0.025 0.000 1.151 300 P CA 0.908 63.998 63.100 -0.016 0.000 0.787 300 P CB 0.434 32.126 31.700 -0.013 0.000 0.788 301 E N 0.077 120.266 120.200 -0.018 0.000 2.072 301 E HA -0.132 4.223 4.350 0.008 0.000 0.190 301 E C 2.026 178.611 176.600 -0.026 0.000 0.982 301 E CA 1.081 57.468 56.400 -0.021 0.000 0.803 301 E CB -0.482 29.210 29.700 -0.014 0.000 0.755 301 E HN 0.481 nan 8.360 nan 0.000 0.453 302 Q N 0.567 120.355 119.800 -0.018 0.000 2.083 302 Q HA 0.020 4.364 4.340 0.008 0.000 0.198 302 Q C 2.294 178.275 176.000 -0.031 0.000 0.969 302 Q CA 1.012 56.805 55.803 -0.017 0.000 0.838 302 Q CB -0.228 28.509 28.738 -0.001 0.000 0.900 302 Q HN 0.174 nan 8.270 nan 0.000 0.436 303 A N 2.182 124.981 122.820 -0.033 0.000 1.903 303 A HA -0.263 4.062 4.320 0.008 0.000 0.219 303 A C 2.197 179.707 177.584 -0.123 0.000 1.191 303 A CA 1.722 53.720 52.037 -0.065 0.000 0.638 303 A CB -0.640 18.328 19.000 -0.053 0.000 0.823 303 A HN 0.164 nan 8.150 nan 0.000 0.451 304 R N -0.276 120.164 120.500 -0.100 0.000 2.081 304 R HA -0.150 4.195 4.340 0.008 0.000 0.235 304 R C 1.297 177.528 176.300 -0.115 0.000 1.131 304 R CA 1.999 58.030 56.100 -0.115 0.000 0.960 304 R CB -0.630 29.624 30.300 -0.076 0.000 0.856 304 R HN 0.532 nan 8.270 nan 0.000 0.436 305 D N 0.144 120.496 120.400 -0.080 0.000 2.183 305 D HA -0.148 4.496 4.640 0.008 0.000 0.203 305 D C 1.723 177.980 176.300 -0.072 0.000 0.969 305 D CA 0.930 54.891 54.000 -0.065 0.000 0.842 305 D CB -0.068 40.708 40.800 -0.040 0.000 0.957 305 D HN 0.460 nan 8.370 nan 0.000 0.484 306 E N 0.660 120.814 120.200 -0.077 0.000 2.072 306 E HA -0.123 4.232 4.350 0.008 0.000 0.191 306 E C 2.072 178.610 176.600 -0.104 0.000 0.985 306 E CA 0.631 56.996 56.400 -0.059 0.000 0.801 306 E CB 0.163 29.854 29.700 -0.015 0.000 0.750 306 E HN -0.066 nan 8.360 nan 0.000 0.452 307 V N 1.343 121.098 119.914 -0.264 0.000 2.255 307 V HA -0.296 3.828 4.120 0.008 0.000 0.247 307 V C 2.520 178.505 176.094 -0.182 0.000 1.051 307 V CA 1.803 63.842 62.300 -0.436 0.000 1.018 307 V CB -0.525 30.905 31.823 -0.655 0.000 0.641 307 V HN 0.405 nan 8.190 nan 0.000 0.445 308 L N -0.575 120.558 121.223 -0.150 0.000 2.043 308 L HA -0.291 4.054 4.340 0.008 0.000 0.212 308 L C 2.365 179.189 176.870 -0.078 0.000 1.075 308 L CA 1.854 56.636 54.840 -0.097 0.000 0.752 308 L CB -0.270 41.744 42.059 -0.076 0.000 0.891 308 L HN 0.467 nan 8.230 nan 0.000 0.432 309 Q N -1.841 117.917 119.800 -0.069 0.000 2.247 309 Q HA 0.042 4.386 4.340 0.008 0.000 0.204 309 Q C 1.518 177.480 176.000 -0.063 0.000 0.872 309 Q CA -0.173 55.598 55.803 -0.054 0.000 0.951 309 Q CB 0.947 29.662 28.738 -0.037 0.000 1.099 309 Q HN 0.326 nan 8.270 nan 0.000 0.501 310 V N -0.653 119.211 119.914 -0.083 0.000 3.263 310 V HA 0.045 4.169 4.120 0.008 0.000 0.248 310 V C 0.932 176.869 176.094 -0.262 0.000 1.145 310 V CA 0.424 62.642 62.300 -0.136 0.000 1.107 310 V CB 0.848 32.578 31.823 -0.155 0.000 0.797 310 V HN 0.015 nan 8.190 nan 0.000 0.467 311 V N 0.000 119.752 119.914 -0.270 0.000 2.409 311 V HA 0.000 4.125 4.120 0.008 0.000 0.244 311 V CA 0.000 62.104 62.300 -0.326 0.000 1.235 311 V CB 0.000 31.686 31.823 -0.229 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556