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 3hbf_1_A DATA FIRST_RESID 12 DATA SEQUENCE NLLHVAVLAF PFGTHAAPLL SLVKKIATEA PKVTFSFFCT TTTNDTLFSR DATA SEQUENCE SNEFLPNIKY YNVHDGLPKG YVSSGNPREP IFLFIKAMQE NFKHVIDEAV DATA SEQUENCE AETGKNITCL VTDAFFWFGA DLAEEMHAKW VPLWTAGPHS LLTHVYTDLI DATA SEQUENCE REKTGSKEVH DVKSIDVLPG FPELKASDLP EGVIKDIDVP FATMLHKMGL DATA SEQUENCE ELPRANAVAI NSFATIHPLI ENELNSKFKL LLNVGPFNLT TPQRKVSDEH DATA SEQUENCE GCLEWLDQHE NSSVVYISFG SVVTPPPHEL TALAESLEEC GFPFIWSFRG DATA SEQUENCE DPKEKLPKGF LERTKTKGKI VAWAPQVEIL KHSSVGVFLT HSGWNSVLEC DATA SEQUENCE IVGGVPMISR PFFGDQGLNT ILTESVLEIG VGVDNGVLTK ESIKKALELT DATA SEQUENCE MSSEKGGIMR QKIVKLKESA FKAVEQNGTS AMDFTTLIQI VTS 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.503 175.510 -0.011 0.000 1.280 12 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 12 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 13 L N 0.602 121.820 121.223 -0.008 0.000 2.693 13 L HA 0.458 4.788 4.340 -0.016 0.000 0.235 13 L C 0.766 177.635 176.870 -0.002 0.000 1.127 13 L CA 0.041 54.877 54.840 -0.007 0.000 0.914 13 L CB 0.169 42.230 42.059 0.003 0.000 1.193 13 L HN 0.728 nan 8.230 nan 0.000 0.502 14 L N -0.031 121.185 121.223 -0.012 0.000 2.525 14 L HA 0.014 4.344 4.340 -0.016 0.000 0.278 14 L C 0.096 176.961 176.870 -0.009 0.000 1.218 14 L CA 0.565 55.397 54.840 -0.014 0.000 0.878 14 L CB -0.020 42.015 42.059 -0.040 0.000 1.127 14 L HN 0.208 nan 8.230 nan 0.000 0.492 15 H N 2.421 121.421 119.070 -0.116 0.000 2.924 15 H HA 0.451 4.997 4.556 -0.016 0.000 0.333 15 H C -1.412 173.839 175.328 -0.128 0.000 0.979 15 H CA -0.872 55.097 56.048 -0.131 0.000 1.326 15 H CB 1.699 31.429 29.762 -0.053 0.000 1.600 15 H HN 0.330 nan 8.280 nan 0.000 0.520 16 V N 4.466 124.358 119.914 -0.037 0.000 2.350 16 V HA 0.424 4.535 4.120 -0.016 0.000 0.276 16 V C 0.292 176.430 176.094 0.073 0.000 1.028 16 V CA -0.497 61.770 62.300 -0.054 0.000 0.860 16 V CB 0.834 32.577 31.823 -0.133 0.000 0.990 16 V HN 0.839 nan 8.190 nan 0.000 0.453 17 A N 5.358 128.201 122.820 0.037 0.000 2.289 17 A HA 0.736 5.047 4.320 -0.016 0.000 0.298 17 A C -0.461 177.279 177.584 0.259 0.000 1.208 17 A CA -0.403 51.761 52.037 0.212 0.000 0.845 17 A CB 0.863 19.891 19.000 0.047 0.000 1.125 17 A HN 0.677 nan 8.150 nan 0.000 0.517 18 V N 4.713 124.847 119.914 0.367 0.000 2.350 18 V HA 0.285 4.395 4.120 -0.016 0.000 0.285 18 V C -0.278 175.913 176.094 0.162 0.000 1.014 18 V CA -0.228 62.214 62.300 0.235 0.000 0.831 18 V CB 0.948 32.938 31.823 0.278 0.000 1.000 18 V HN 0.739 nan 8.190 nan 0.000 0.433 19 L N 4.831 126.091 121.223 0.061 0.000 2.257 19 L HA 0.779 5.109 4.340 -0.016 0.000 0.290 19 L C 0.440 177.431 176.870 0.201 0.000 1.044 19 L CA -0.248 54.558 54.840 -0.057 0.000 0.810 19 L CB 1.320 43.066 42.059 -0.522 0.000 1.193 19 L HN 0.699 nan 8.230 nan 0.000 0.425 20 A N 3.401 126.348 122.820 0.213 0.000 2.325 20 A HA 0.610 4.920 4.320 -0.016 0.000 0.333 20 A C -1.003 176.907 177.584 0.543 0.000 1.155 20 A CA -0.437 51.741 52.037 0.236 0.000 0.814 20 A CB 1.041 19.991 19.000 -0.084 0.000 1.206 20 A HN 0.513 nan 8.150 nan 0.000 0.482 21 F N 4.544 124.576 119.950 0.138 0.000 2.445 21 F HA 0.430 4.947 4.527 -0.016 0.000 0.359 21 F C -1.317 174.444 175.800 -0.064 0.000 1.101 21 F CA -2.089 55.968 58.000 0.095 0.000 1.177 21 F CB 1.473 40.392 39.000 -0.135 0.000 1.110 21 F HN 0.412 nan 8.300 nan 0.000 0.522 22 P HA -0.052 nan 4.420 nan 0.000 0.242 22 P C -0.626 176.027 177.300 -1.078 0.000 1.197 22 P CA 0.847 63.361 63.100 -0.977 0.000 0.765 22 P CB -0.134 30.773 31.700 -1.321 0.000 0.936 23 F N 0.094 119.758 119.950 -0.478 0.000 2.492 23 F HA 0.607 5.124 4.527 -0.017 0.000 0.327 23 F C 1.524 177.490 175.800 0.275 0.000 1.079 23 F CA 0.007 57.935 58.000 -0.119 0.000 0.967 23 F CB 1.016 39.911 39.000 -0.176 0.000 1.169 23 F HN 0.055 nan 8.300 nan 0.000 0.472 24 G N 1.044 110.133 108.800 0.481 0.000 2.598 24 G HA2 -0.202 3.748 3.960 -0.016 0.000 0.244 24 G HA3 -0.202 3.748 3.960 -0.016 0.000 0.244 24 G C -0.382 174.789 174.900 0.451 0.000 1.302 24 G CA -0.426 44.990 45.100 0.527 0.000 0.903 24 G HN 0.744 nan 8.290 nan 0.000 0.575 25 T N 1.088 115.897 114.554 0.426 0.000 3.477 25 T HA 0.577 4.918 4.350 -0.016 0.000 0.347 25 T C 0.714 175.453 174.700 0.065 0.000 1.567 25 T CA 0.112 62.361 62.100 0.248 0.000 1.169 25 T CB 0.032 69.026 68.868 0.209 0.000 1.196 25 T HN 0.560 nan 8.240 nan 0.000 0.768 26 H N 0.388 119.562 119.070 0.172 0.000 2.348 26 H HA 0.266 4.812 4.556 -0.016 0.000 0.233 26 H C 2.283 177.691 175.328 0.133 0.000 0.889 26 H CA 0.548 56.662 56.048 0.110 0.000 1.034 26 H CB 0.297 30.154 29.762 0.159 0.000 1.393 26 H HN 0.529 nan 8.280 nan 0.000 0.422 27 A N 1.635 124.633 122.820 0.297 0.000 1.898 27 A HA -0.030 4.281 4.320 -0.016 0.000 0.216 27 A C 2.455 180.221 177.584 0.303 0.000 1.181 27 A CA 1.688 53.926 52.037 0.336 0.000 0.620 27 A CB -0.668 18.518 19.000 0.311 0.000 0.819 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 A N 0.397 123.326 122.820 0.182 0.000 1.858 28 A HA -0.043 4.267 4.320 -0.016 0.000 0.216 28 A C 0.454 178.064 177.584 0.042 0.000 1.190 28 A CA 1.707 53.802 52.037 0.098 0.000 0.617 28 A CB -1.577 17.479 19.000 0.093 0.000 0.827 28 A HN 0.494 nan 8.150 nan 0.000 0.443 29 P HA -0.145 nan 4.420 nan 0.000 0.216 29 P C 1.658 178.855 177.300 -0.170 0.000 1.150 29 P CA 1.058 64.119 63.100 -0.065 0.000 0.837 29 P CB -0.157 31.610 31.700 0.112 0.000 0.786 30 L N -0.336 120.902 121.223 0.025 0.000 2.046 30 L HA -0.100 4.231 4.340 -0.016 0.000 0.208 30 L C 2.422 179.360 176.870 0.113 0.000 1.077 30 L CA 1.564 56.455 54.840 0.084 0.000 0.747 30 L CB -1.823 40.362 42.059 0.210 0.000 0.896 30 L HN -0.149 nan 8.230 nan 0.000 0.432 31 L N -1.073 120.242 121.223 0.154 0.000 2.046 31 L HA -0.151 4.180 4.340 -0.016 0.000 0.208 31 L C 2.431 179.221 176.870 -0.133 0.000 1.077 31 L CA 2.022 56.827 54.840 -0.059 0.000 0.747 31 L CB -0.898 40.968 42.059 -0.320 0.000 0.896 31 L HN 0.280 nan 8.230 nan 0.000 0.432 32 S N -0.508 115.100 115.700 -0.153 0.000 2.383 32 S HA -0.145 4.315 4.470 -0.016 0.000 0.227 32 S C 1.870 176.348 174.600 -0.205 0.000 1.026 32 S CA 1.460 59.549 58.200 -0.185 0.000 0.981 32 S CB -0.498 62.582 63.200 -0.200 0.000 0.818 32 S HN 0.566 nan 8.310 nan 0.000 0.472 33 L N 1.483 122.533 121.223 -0.288 0.000 2.027 33 L HA -0.074 4.256 4.340 -0.016 0.000 0.206 33 L C 2.124 178.969 176.870 -0.043 0.000 1.074 33 L CA 1.288 56.026 54.840 -0.169 0.000 0.745 33 L CB -0.394 41.508 42.059 -0.262 0.000 0.898 33 L HN 0.101 nan 8.230 nan 0.000 0.433 34 V N 0.305 120.173 119.914 -0.076 0.000 2.287 34 V HA -0.341 3.769 4.120 -0.016 0.000 0.248 34 V C 2.606 178.524 176.094 -0.294 0.000 1.053 34 V CA 2.272 64.489 62.300 -0.139 0.000 1.027 34 V CB -0.689 31.114 31.823 -0.033 0.000 0.646 34 V HN 0.459 nan 8.190 nan 0.000 0.447 35 K N 0.009 120.272 120.400 -0.228 0.000 2.057 35 K HA -0.259 4.051 4.320 -0.016 0.000 0.207 35 K C 2.234 178.718 176.600 -0.193 0.000 1.049 35 K CA 1.740 57.885 56.287 -0.236 0.000 0.931 35 K CB -0.231 32.164 32.500 -0.175 0.000 0.714 35 K HN 0.292 nan 8.250 nan 0.000 0.440 36 K N 1.673 122.006 120.400 -0.112 0.000 2.032 36 K HA -0.123 4.187 4.320 -0.016 0.000 0.209 36 K C 1.746 178.320 176.600 -0.043 0.000 1.048 36 K CA 1.408 57.650 56.287 -0.076 0.000 0.927 36 K CB -0.224 32.268 32.500 -0.013 0.000 0.712 36 K HN 0.095 nan 8.250 nan 0.000 0.441 37 I N 0.367 120.936 120.570 -0.001 0.000 2.202 37 I HA -0.223 3.938 4.170 -0.016 0.000 0.242 37 I C 2.381 178.423 176.117 -0.125 0.000 1.091 37 I CA 1.105 62.414 61.300 0.016 0.000 1.368 37 I CB -0.565 37.459 38.000 0.039 0.000 1.058 37 I HN 0.286 nan 8.210 nan 0.000 0.410 38 A N 1.226 123.768 122.820 -0.462 0.000 1.883 38 A HA -0.282 4.029 4.320 -0.016 0.000 0.217 38 A C 2.483 179.994 177.584 -0.122 0.000 1.186 38 A CA 2.823 54.562 52.037 -0.496 0.000 0.624 38 A CB -1.357 17.216 19.000 -0.713 0.000 0.822 38 A HN 0.547 nan 8.150 nan 0.000 0.444 39 T N -2.601 111.872 114.554 -0.135 0.000 2.833 39 T HA -0.140 4.201 4.350 -0.016 0.000 0.269 39 T C 1.523 176.202 174.700 -0.035 0.000 1.054 39 T CA 1.801 63.848 62.100 -0.088 0.000 1.135 39 T CB -0.306 68.498 68.868 -0.106 0.000 0.869 39 T HN 0.362 nan 8.240 nan 0.000 0.466 40 E N 1.797 121.987 120.200 -0.017 0.000 2.347 40 E HA 0.337 4.677 4.350 -0.016 0.000 0.196 40 E C 0.958 177.595 176.600 0.061 0.000 1.008 40 E CA 0.759 57.170 56.400 0.018 0.000 0.852 40 E CB -0.070 29.648 29.700 0.031 0.000 0.783 40 E HN 0.731 nan 8.360 nan 0.000 0.505 41 A N 0.524 123.407 122.820 0.105 0.000 3.258 41 A HA 0.292 4.602 4.320 -0.016 0.000 0.318 41 A C -1.975 175.710 177.584 0.168 0.000 0.990 41 A CA -1.023 51.104 52.037 0.150 0.000 0.885 41 A CB 0.415 19.551 19.000 0.227 0.000 1.090 41 A HN -0.063 nan 8.150 nan 0.000 0.479 42 P HA -0.166 nan 4.420 nan 0.000 0.226 42 P C 0.722 178.066 177.300 0.074 0.000 1.146 42 P CA 1.157 64.303 63.100 0.076 0.000 0.773 42 P CB 0.232 31.950 31.700 0.030 0.000 0.772 43 K N -0.755 119.685 120.400 0.066 0.000 2.379 43 K HA 0.148 4.459 4.320 -0.016 0.000 0.194 43 K C 0.623 177.232 176.600 0.015 0.000 1.031 43 K CA 0.055 56.364 56.287 0.037 0.000 1.037 43 K CB 0.375 32.891 32.500 0.027 0.000 0.824 43 K HN 0.026 nan 8.250 nan 0.000 0.516 44 V N 1.922 121.852 119.914 0.026 0.000 2.567 44 V HA 0.108 4.218 4.120 -0.016 0.000 0.289 44 V C 0.201 176.177 176.094 -0.196 0.000 1.049 44 V CA -0.531 61.703 62.300 -0.109 0.000 0.969 44 V CB 1.642 33.363 31.823 -0.171 0.000 0.995 44 V HN 0.082 nan 8.190 nan 0.000 0.471 45 T N 5.337 119.723 114.554 -0.280 0.000 2.806 45 T HA 0.587 4.927 4.350 -0.016 0.000 0.290 45 T C -0.654 173.844 174.700 -0.337 0.000 0.966 45 T CA 0.144 62.114 62.100 -0.217 0.000 1.060 45 T CB 0.199 68.911 68.868 -0.260 0.000 0.927 45 T HN 0.314 nan 8.240 nan 0.000 0.485 46 F N 1.351 121.367 119.950 0.110 0.000 2.495 46 F HA 0.512 5.030 4.527 -0.016 0.000 0.327 46 F C 0.645 176.530 175.800 0.141 0.000 1.103 46 F CA -0.828 57.260 58.000 0.146 0.000 0.949 46 F CB 1.886 40.928 39.000 0.070 0.000 1.142 46 F HN 0.369 nan 8.300 nan 0.000 0.457 47 S N 3.525 119.421 115.700 0.327 0.000 2.596 47 S HA 0.427 4.887 4.470 -0.016 0.000 0.318 47 S C -1.270 173.243 174.600 -0.145 0.000 1.097 47 S CA -0.488 57.785 58.200 0.121 0.000 1.080 47 S CB 0.696 64.002 63.200 0.175 0.000 0.991 47 S HN 0.445 nan 8.310 nan 0.000 0.471 48 F N 4.171 123.903 119.950 -0.363 0.000 2.404 48 F HA 0.626 5.143 4.527 -0.017 0.000 0.354 48 F C -1.304 174.345 175.800 -0.252 0.000 1.122 48 F CA -1.063 56.810 58.000 -0.211 0.000 1.080 48 F CB 0.310 39.222 39.000 -0.146 0.000 1.131 48 F HN 0.428 nan 8.300 nan 0.000 0.471 49 F N 5.757 125.680 119.950 -0.046 0.000 2.444 49 F HA 0.620 5.137 4.527 -0.017 0.000 0.342 49 F C 0.181 176.064 175.800 0.137 0.000 1.121 49 F CA -0.637 57.472 58.000 0.181 0.000 0.997 49 F CB 1.217 40.416 39.000 0.331 0.000 1.130 49 F HN 0.550 nan 8.300 nan 0.000 0.454 50 C N 0.888 120.408 119.300 0.367 0.000 3.266 50 C HA 0.654 5.104 4.460 -0.016 0.000 0.369 50 C C -0.346 174.749 174.990 0.174 0.000 1.580 50 C CA -0.435 58.736 59.018 0.255 0.000 1.165 50 C CB 1.552 29.407 27.740 0.191 0.000 1.835 50 C HN 0.976 nan 8.230 nan 0.000 0.433 51 T N -0.158 114.417 114.554 0.036 0.000 2.882 51 T HA 0.303 4.644 4.350 -0.016 0.000 0.287 51 T C 0.977 175.691 174.700 0.023 0.000 1.014 51 T CA 0.533 62.643 62.100 0.016 0.000 1.049 51 T CB 0.984 69.794 68.868 -0.097 0.000 1.001 51 T HN 0.736 nan 8.240 nan 0.000 0.525 52 T N 2.130 116.701 114.554 0.029 0.000 2.665 52 T HA -0.165 4.175 4.350 -0.016 0.000 0.268 52 T C 2.154 176.833 174.700 -0.036 0.000 1.035 52 T CA 2.205 64.307 62.100 0.002 0.000 1.151 52 T CB -0.994 67.876 68.868 0.004 0.000 0.862 52 T HN 0.857 nan 8.240 nan 0.000 0.438 53 T N 1.857 116.387 114.554 -0.040 0.000 2.607 53 T HA -0.155 4.186 4.350 -0.016 0.000 0.267 53 T C 2.279 176.938 174.700 -0.068 0.000 1.049 53 T CA 1.876 63.943 62.100 -0.055 0.000 1.162 53 T CB -0.993 67.843 68.868 -0.053 0.000 0.863 53 T HN 0.388 nan 8.240 nan 0.000 0.424 54 T N 2.356 116.863 114.554 -0.080 0.000 2.746 54 T HA -0.093 4.248 4.350 -0.016 0.000 0.267 54 T C 2.072 176.763 174.700 -0.015 0.000 1.039 54 T CA 1.033 63.098 62.100 -0.058 0.000 1.142 54 T CB -0.397 68.418 68.868 -0.088 0.000 0.866 54 T HN 0.285 nan 8.240 nan 0.000 0.444 55 N N 1.328 120.025 118.700 -0.004 0.000 2.188 55 N HA -0.079 4.651 4.740 -0.016 0.000 0.184 55 N C 1.566 176.944 175.510 -0.219 0.000 1.018 55 N CA 0.948 53.956 53.050 -0.069 0.000 0.858 55 N CB -0.424 38.047 38.487 -0.026 0.000 0.989 55 N HN 0.350 nan 8.380 nan 0.000 0.426 56 D N -0.037 120.260 120.400 -0.171 0.000 2.144 56 D HA -0.075 4.556 4.640 -0.016 0.000 0.199 56 D C 1.601 177.833 176.300 -0.114 0.000 0.984 56 D CA 1.083 54.971 54.000 -0.187 0.000 0.834 56 D CB -0.429 40.295 40.800 -0.128 0.000 0.955 56 D HN 0.232 nan 8.370 nan 0.000 0.465 57 T N 0.803 115.306 114.554 -0.085 0.000 2.821 57 T HA -0.023 4.317 4.350 -0.016 0.000 0.267 57 T C 1.169 175.843 174.700 -0.043 0.000 1.046 57 T CA 0.375 62.439 62.100 -0.061 0.000 1.139 57 T CB -0.004 68.824 68.868 -0.067 0.000 0.871 57 T HN 0.097 nan 8.240 nan 0.000 0.454 58 L N 2.035 123.217 121.223 -0.068 0.000 2.401 58 L HA 0.456 4.786 4.340 -0.016 0.000 0.283 58 L C -0.846 175.998 176.870 -0.043 0.000 1.151 58 L CA -0.344 54.448 54.840 -0.079 0.000 0.942 58 L CB -0.306 41.681 42.059 -0.120 0.000 1.283 58 L HN 0.125 nan 8.230 nan 0.000 0.442 59 F N 1.169 120.994 119.950 -0.208 0.000 2.725 59 F HA 0.166 4.683 4.527 -0.017 0.000 0.311 59 F C 0.382 176.122 175.800 -0.100 0.000 1.121 59 F CA -0.466 57.418 58.000 -0.194 0.000 0.978 59 F CB 1.418 40.289 39.000 -0.214 0.000 1.274 59 F HN 0.383 nan 8.300 nan 0.000 0.440 60 S N 1.438 116.754 115.700 -0.641 0.000 3.477 60 S HA -0.283 4.177 4.470 -0.016 0.000 0.357 60 S C 0.293 174.779 174.600 -0.190 0.000 1.083 60 S CA 1.365 59.300 58.200 -0.442 0.000 1.042 60 S CB -1.648 61.335 63.200 -0.361 0.000 0.911 60 S HN 1.037 nan 8.310 nan 0.000 0.490 61 R N 1.088 121.506 120.500 -0.137 0.000 2.519 61 R HA 0.551 4.882 4.340 -0.016 0.000 0.244 61 R C 2.083 178.343 176.300 -0.066 0.000 1.241 61 R CA 0.113 56.169 56.100 -0.073 0.000 1.120 61 R CB 0.101 30.373 30.300 -0.048 0.000 1.333 61 R HN 0.511 nan 8.270 nan 0.000 0.587 62 S N 0.463 116.136 115.700 -0.046 0.000 2.427 62 S HA -0.263 4.197 4.470 -0.016 0.000 0.261 62 S C 0.706 175.273 174.600 -0.054 0.000 1.091 62 S CA 1.721 59.894 58.200 -0.044 0.000 1.251 62 S CB -0.791 62.386 63.200 -0.039 0.000 1.160 62 S HN 0.658 nan 8.310 nan 0.000 0.436 63 N N 2.419 121.080 118.700 -0.065 0.000 3.050 63 N HA 0.152 4.882 4.740 -0.016 0.000 0.289 63 N C 0.974 176.447 175.510 -0.062 0.000 1.209 63 N CA 0.019 53.023 53.050 -0.078 0.000 1.154 63 N CB 0.510 38.938 38.487 -0.100 0.000 1.444 63 N HN 0.418 nan 8.380 nan 0.000 0.529 64 E N 1.128 121.302 120.200 -0.043 0.000 2.196 64 E HA -0.237 4.103 4.350 -0.016 0.000 0.222 64 E C 0.072 176.693 176.600 0.035 0.000 1.072 64 E CA 1.739 58.111 56.400 -0.047 0.000 0.902 64 E CB 0.068 29.786 29.700 0.030 0.000 0.780 64 E HN 0.540 nan 8.360 nan 0.000 0.467 65 F N -2.523 117.350 119.950 -0.127 0.000 2.719 65 F HA 0.562 5.079 4.527 -0.016 0.000 0.309 65 F C -1.875 173.907 175.800 -0.031 0.000 1.138 65 F CA -1.262 56.704 58.000 -0.058 0.000 0.943 65 F CB 0.794 39.765 39.000 -0.047 0.000 1.304 65 F HN -0.214 nan 8.300 nan 0.000 0.445 66 L N 4.055 125.071 121.223 -0.345 0.000 2.381 66 L HA 0.468 4.798 4.340 -0.016 0.000 0.274 66 L C -1.624 175.114 176.870 -0.220 0.000 0.988 66 L CA -1.921 52.660 54.840 -0.432 0.000 0.824 66 L CB 2.641 44.565 42.059 -0.224 0.000 1.263 66 L HN 0.511 nan 8.230 nan 0.000 0.410 67 P HA -0.177 nan 4.420 nan 0.000 0.218 67 P C 0.421 177.771 177.300 0.083 0.000 1.146 67 P CA 1.362 64.496 63.100 0.056 0.000 0.813 67 P CB 0.058 31.779 31.700 0.035 0.000 0.778 68 N N -0.601 118.137 118.700 0.063 0.000 2.268 68 N HA 0.080 4.810 4.740 -0.016 0.000 0.204 68 N C -0.124 175.502 175.510 0.194 0.000 1.124 68 N CA -0.259 52.875 53.050 0.141 0.000 0.838 68 N CB -0.470 38.142 38.487 0.210 0.000 0.994 68 N HN 0.138 nan 8.380 nan 0.000 0.489 69 I N 0.690 121.309 120.570 0.083 0.000 2.355 69 I HA 0.287 4.447 4.170 -0.016 0.000 0.288 69 I C -0.192 175.850 176.117 -0.125 0.000 0.999 69 I CA -0.389 60.900 61.300 -0.018 0.000 1.163 69 I CB 1.562 39.456 38.000 -0.176 0.000 1.316 69 I HN -0.132 nan 8.210 nan 0.000 0.454 70 K N 5.539 125.853 120.400 -0.143 0.000 2.270 70 K HA 0.557 4.867 4.320 -0.016 0.000 0.255 70 K C -1.451 174.891 176.600 -0.430 0.000 0.936 70 K CA -0.773 55.385 56.287 -0.215 0.000 0.809 70 K CB 1.890 34.352 32.500 -0.064 0.000 1.131 70 K HN 0.286 nan 8.250 nan 0.000 0.427 71 Y N 1.403 121.555 120.300 -0.247 0.000 2.334 71 Y HA 0.345 4.885 4.550 -0.017 0.000 0.328 71 Y C -0.494 175.096 175.900 -0.517 0.000 1.130 71 Y CA -0.351 57.638 58.100 -0.185 0.000 1.163 71 Y CB 0.910 39.326 38.460 -0.074 0.000 1.207 71 Y HN 0.404 nan 8.280 nan 0.000 0.471 72 Y N 0.969 121.326 120.300 0.095 0.000 2.477 72 Y HA 0.363 4.903 4.550 -0.016 0.000 0.347 72 Y C -0.530 175.503 175.900 0.221 0.000 0.981 72 Y CA -1.449 56.730 58.100 0.132 0.000 1.033 72 Y CB 1.559 40.107 38.460 0.146 0.000 1.245 72 Y HN 0.528 nan 8.280 nan 0.000 0.455 73 N N 1.749 120.645 118.700 0.326 0.000 2.422 73 N HA 0.268 4.998 4.740 -0.016 0.000 0.266 73 N C -0.905 174.737 175.510 0.220 0.000 1.007 73 N CA -0.311 52.883 53.050 0.240 0.000 0.941 73 N CB 2.330 40.909 38.487 0.154 0.000 1.115 73 N HN 0.421 nan 8.380 nan 0.000 0.492 74 V N 3.101 123.116 119.914 0.169 0.000 2.686 74 V HA 0.141 4.251 4.120 -0.016 0.000 0.295 74 V C 0.242 176.355 176.094 0.032 0.000 1.057 74 V CA -0.503 61.778 62.300 -0.033 0.000 1.012 74 V CB 0.351 31.985 31.823 -0.316 0.000 1.006 74 V HN 0.681 nan 8.190 nan 0.000 0.477 75 H N 4.387 123.398 119.070 -0.097 0.000 2.928 75 H HA 0.064 4.610 4.556 -0.016 0.000 0.338 75 H C 0.285 175.584 175.328 -0.048 0.000 1.047 75 H CA 0.279 56.282 56.048 -0.076 0.000 1.435 75 H CB 0.864 30.558 29.762 -0.114 0.000 1.428 75 H HN 0.873 nan 8.280 nan 0.000 0.590 76 D N 1.723 122.215 120.400 0.153 0.000 2.340 76 D HA 0.020 4.650 4.640 -0.016 0.000 0.220 76 D C 1.598 177.987 176.300 0.149 0.000 1.039 76 D CA 0.472 54.610 54.000 0.231 0.000 0.866 76 D CB 0.070 40.965 40.800 0.159 0.000 0.913 76 D HN 0.856 nan 8.370 nan 0.000 0.523 77 G N 0.113 108.924 108.800 0.019 0.000 2.155 77 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.257 77 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.257 77 G C 0.013 174.883 174.900 -0.050 0.000 0.983 77 G CA 0.433 45.516 45.100 -0.028 0.000 0.676 77 G HN 0.427 nan 8.290 nan 0.000 0.528 78 L N 0.730 121.906 121.223 -0.078 0.000 2.312 78 L HA 0.477 4.807 4.340 -0.016 0.000 0.281 78 L C -1.638 175.198 176.870 -0.057 0.000 1.070 78 L CA -2.079 52.662 54.840 -0.166 0.000 0.805 78 L CB 1.047 42.947 42.059 -0.265 0.000 1.174 78 L HN -0.091 nan 8.230 nan 0.000 0.434 79 P HA 0.139 nan 4.420 nan 0.000 0.275 79 P C -0.622 176.732 177.300 0.089 0.000 1.228 79 P CA -0.591 62.547 63.100 0.063 0.000 0.786 79 P CB 0.502 32.272 31.700 0.116 0.000 0.927 80 K N 1.515 121.942 120.400 0.045 0.000 2.489 80 K HA 0.173 4.484 4.320 -0.016 0.000 0.278 80 K C 1.115 177.754 176.600 0.065 0.000 1.000 80 K CA 1.125 57.436 56.287 0.040 0.000 1.012 80 K CB -0.355 32.151 32.500 0.011 0.000 0.903 80 K HN 0.830 nan 8.250 nan 0.000 0.485 81 G N 3.228 112.068 108.800 0.066 0.000 2.272 81 G HA2 -0.310 3.640 3.960 -0.016 0.000 0.280 81 G HA3 -0.310 3.640 3.960 -0.016 0.000 0.280 81 G C -0.328 174.616 174.900 0.074 0.000 1.067 81 G CA 0.509 45.641 45.100 0.053 0.000 0.902 81 G HN 0.648 nan 8.290 nan 0.000 0.500 82 Y N 0.005 120.306 120.300 0.002 0.000 2.304 82 Y HA 0.580 5.120 4.550 -0.016 0.000 0.328 82 Y C 0.066 175.969 175.900 0.005 0.000 1.123 82 Y CA -0.701 57.403 58.100 0.006 0.000 1.218 82 Y CB 1.445 39.913 38.460 0.014 0.000 1.207 82 Y HN 0.280 nan 8.280 nan 0.000 0.495 83 V N 5.276 124.696 119.914 -0.824 0.000 2.841 83 V HA 0.322 4.432 4.120 -0.016 0.000 0.310 83 V C -0.671 174.931 176.094 -0.820 0.000 1.090 83 V CA -1.000 60.957 62.300 -0.572 0.000 0.930 83 V CB 1.993 33.655 31.823 -0.269 0.000 1.014 83 V HN 0.914 nan 8.190 nan 0.000 0.425 84 S N 2.245 117.703 115.700 -0.403 0.000 2.562 84 S HA 0.459 4.919 4.470 -0.016 0.000 0.281 84 S C 0.752 175.254 174.600 -0.164 0.000 1.333 84 S CA 0.301 58.376 58.200 -0.209 0.000 1.052 84 S CB 1.245 64.432 63.200 -0.021 0.000 0.884 84 S HN 1.293 nan 8.310 nan 0.000 0.506 85 S N 1.931 117.566 115.700 -0.107 0.000 3.640 85 S HA 0.284 4.745 4.470 -0.016 0.000 0.246 85 S C 1.668 176.250 174.600 -0.029 0.000 1.133 85 S CA 0.229 58.387 58.200 -0.070 0.000 0.882 85 S CB -1.021 62.129 63.200 -0.082 0.000 1.015 85 S HN 0.869 nan 8.310 nan 0.000 0.469 86 G N 2.629 111.425 108.800 -0.007 0.000 2.637 86 G HA2 0.209 4.159 3.960 -0.016 0.000 0.215 86 G HA3 0.209 4.159 3.960 -0.016 0.000 0.215 86 G C 0.366 175.265 174.900 -0.002 0.000 1.289 86 G CA 0.886 45.994 45.100 0.013 0.000 0.816 86 G HN 0.529 nan 8.290 nan 0.000 0.580 87 N N -1.058 117.632 118.700 -0.016 0.000 2.610 87 N HA 0.276 5.006 4.740 -0.016 0.000 0.264 87 N C -2.339 173.113 175.510 -0.097 0.000 1.348 87 N CA -1.021 51.993 53.050 -0.059 0.000 0.819 87 N CB 2.574 41.017 38.487 -0.073 0.000 1.521 87 N HN -0.093 nan 8.380 nan 0.000 0.497 88 P HA 0.092 nan 4.420 nan 0.000 0.242 88 P C 0.428 177.567 177.300 -0.268 0.000 1.197 88 P CA 0.736 63.748 63.100 -0.147 0.000 0.765 88 P CB 0.463 32.083 31.700 -0.133 0.000 0.936 89 R N -0.155 120.118 120.500 -0.378 0.000 2.280 89 R HA 0.056 4.387 4.340 -0.016 0.000 0.195 89 R C 2.229 178.006 176.300 -0.871 0.000 0.935 89 R CA 0.161 55.844 56.100 -0.695 0.000 1.033 89 R CB -0.187 29.613 30.300 -0.834 0.000 0.964 89 R HN 0.240 nan 8.270 nan 0.000 0.489 90 E N 2.071 122.014 120.200 -0.429 0.000 2.049 90 E HA -0.156 4.184 4.350 -0.016 0.000 0.198 90 E C -0.750 175.768 176.600 -0.138 0.000 1.007 90 E CA 1.455 57.757 56.400 -0.163 0.000 0.809 90 E CB -0.392 29.349 29.700 0.069 0.000 0.749 90 E HN 0.132 nan 8.360 nan 0.000 0.450 91 P HA -0.124 nan 4.420 nan 0.000 0.220 91 P C 1.210 178.364 177.300 -0.243 0.000 1.148 91 P CA 1.014 63.989 63.100 -0.210 0.000 0.803 91 P CB 0.006 31.612 31.700 -0.156 0.000 0.782 92 I N -0.758 119.484 120.570 -0.547 0.000 2.233 92 I HA -0.147 4.014 4.170 -0.016 0.000 0.243 92 I C 2.651 178.843 176.117 0.125 0.000 1.093 92 I CA 1.399 62.329 61.300 -0.616 0.000 1.380 92 I CB -1.317 36.317 38.000 -0.609 0.000 1.067 92 I HN -0.174 nan 8.210 nan 0.000 0.413 93 F N -0.130 119.850 119.950 0.049 0.000 2.126 93 F HA -0.247 4.270 4.527 -0.017 0.000 0.299 93 F C 2.356 178.216 175.800 0.101 0.000 1.096 93 F CA 0.656 58.722 58.000 0.111 0.000 1.255 93 F CB -0.484 38.565 39.000 0.081 0.000 0.997 93 F HN 0.016 nan 8.300 nan 0.000 0.479 94 L N -0.916 120.455 121.223 0.246 0.000 2.046 94 L HA -0.254 4.077 4.340 -0.016 0.000 0.208 94 L C 2.383 179.341 176.870 0.147 0.000 1.077 94 L CA 1.236 56.157 54.840 0.135 0.000 0.747 94 L CB -0.691 41.379 42.059 0.018 0.000 0.896 94 L HN 0.122 nan 8.230 nan 0.000 0.432 95 F N 0.695 120.717 119.950 0.120 0.000 2.102 95 F HA -0.246 4.271 4.527 -0.016 0.000 0.298 95 F C 2.363 178.281 175.800 0.196 0.000 1.105 95 F CA 1.441 59.546 58.000 0.175 0.000 1.239 95 F CB -0.036 39.188 39.000 0.374 0.000 0.991 95 F HN -0.115 nan 8.300 nan 0.000 0.474 96 I N 0.901 121.695 120.570 0.374 0.000 2.335 96 I HA -0.298 3.863 4.170 -0.016 0.000 0.251 96 I C 2.354 178.517 176.117 0.076 0.000 1.129 96 I CA 1.379 62.858 61.300 0.298 0.000 1.402 96 I CB -1.570 36.667 38.000 0.395 0.000 1.069 96 I HN 0.268 nan 8.210 nan 0.000 0.424 97 K N 1.369 121.800 120.400 0.053 0.000 2.034 97 K HA -0.187 4.123 4.320 -0.016 0.000 0.214 97 K C 1.507 178.056 176.600 -0.085 0.000 1.051 97 K CA 2.257 58.544 56.287 -0.000 0.000 0.931 97 K CB -0.029 32.478 32.500 0.013 0.000 0.715 97 K HN 0.301 nan 8.250 nan 0.000 0.446 98 A N 0.539 123.253 122.820 -0.176 0.000 2.564 98 A HA 0.184 4.494 4.320 -0.016 0.000 0.279 98 A C 1.461 178.808 177.584 -0.394 0.000 1.232 98 A CA -0.175 51.725 52.037 -0.228 0.000 0.950 98 A CB -0.317 18.588 19.000 -0.158 0.000 1.138 98 A HN 0.540 nan 8.150 nan 0.000 0.526 99 M N -1.371 117.909 119.600 -0.533 0.000 2.108 99 M HA -0.225 4.246 4.480 -0.016 0.000 0.261 99 M C 1.922 177.823 176.300 -0.664 0.000 1.066 99 M CA 2.442 57.297 55.300 -0.741 0.000 1.107 99 M CB -0.703 31.512 32.600 -0.642 0.000 1.356 99 M HN 0.425 nan 8.290 nan 0.000 0.406 100 Q N 0.556 119.843 119.800 -0.855 0.000 2.050 100 Q HA -0.179 4.151 4.340 -0.016 0.000 0.202 100 Q C 1.967 177.599 176.000 -0.614 0.000 0.980 100 Q CA 1.853 56.966 55.803 -1.151 0.000 0.840 100 Q CB 0.068 28.133 28.738 -1.121 0.000 0.898 100 Q HN 0.574 nan 8.270 nan 0.000 0.424 101 E N 0.264 120.198 120.200 -0.443 0.000 2.107 101 E HA -0.104 4.237 4.350 -0.016 0.000 0.191 101 E C 1.695 178.121 176.600 -0.290 0.000 0.982 101 E CA 0.639 56.832 56.400 -0.346 0.000 0.809 101 E CB -0.179 29.382 29.700 -0.232 0.000 0.756 101 E HN 0.419 nan 8.360 nan 0.000 0.459 102 N N 0.279 118.814 118.700 -0.275 0.000 2.244 102 N HA -0.087 4.643 4.740 -0.016 0.000 0.183 102 N C 1.651 176.958 175.510 -0.337 0.000 1.016 102 N CA 0.607 53.498 53.050 -0.264 0.000 0.866 102 N CB -0.391 37.870 38.487 -0.377 0.000 0.980 102 N HN 0.109 nan 8.380 nan 0.000 0.430 103 F N 1.811 121.544 119.950 -0.361 0.000 2.186 103 F HA 0.004 4.522 4.527 -0.016 0.000 0.299 103 F C 2.120 177.668 175.800 -0.421 0.000 1.090 103 F CA 0.930 58.706 58.000 -0.373 0.000 1.307 103 F CB -0.110 38.672 39.000 -0.363 0.000 1.019 103 F HN -0.029 nan 8.300 nan 0.000 0.489 104 K N -0.977 119.287 120.400 -0.227 0.000 2.057 104 K HA -0.184 4.126 4.320 -0.016 0.000 0.207 104 K C 1.999 178.430 176.600 -0.282 0.000 1.049 104 K CA 1.363 57.471 56.287 -0.298 0.000 0.931 104 K CB -0.418 31.864 32.500 -0.362 0.000 0.714 104 K HN 0.277 nan 8.250 nan 0.000 0.440 105 H N 0.270 119.198 119.070 -0.235 0.000 2.267 105 H HA -0.118 4.428 4.556 -0.016 0.000 0.297 105 H C 2.257 177.459 175.328 -0.210 0.000 1.080 105 H CA 1.480 57.397 56.048 -0.218 0.000 1.278 105 H CB -0.543 29.056 29.762 -0.271 0.000 1.365 105 H HN -0.024 nan 8.280 nan 0.000 0.489 106 V N 1.239 121.093 119.914 -0.101 0.000 2.594 106 V HA -0.166 3.945 4.120 -0.016 0.000 0.253 106 V C 2.449 178.468 176.094 -0.126 0.000 1.069 106 V CA 1.034 63.300 62.300 -0.057 0.000 1.082 106 V CB -0.643 31.201 31.823 0.034 0.000 0.680 106 V HN 0.284 nan 8.190 nan 0.000 0.469 107 I N 0.032 120.391 120.570 -0.353 0.000 2.286 107 I HA -0.196 3.965 4.170 -0.016 0.000 0.248 107 I C 2.171 178.175 176.117 -0.188 0.000 1.115 107 I CA 1.769 62.797 61.300 -0.453 0.000 1.392 107 I CB -0.403 37.303 38.000 -0.489 0.000 1.065 107 I HN 0.355 nan 8.210 nan 0.000 0.418 108 D N 0.770 121.091 120.400 -0.132 0.000 2.182 108 D HA -0.200 4.430 4.640 -0.016 0.000 0.201 108 D C 2.011 178.294 176.300 -0.029 0.000 0.986 108 D CA 1.174 55.136 54.000 -0.064 0.000 0.847 108 D CB -0.204 40.574 40.800 -0.037 0.000 0.942 108 D HN 0.452 nan 8.370 nan 0.000 0.467 109 E N 0.573 120.757 120.200 -0.026 0.000 2.077 109 E HA -0.112 4.228 4.350 -0.016 0.000 0.193 109 E C 2.134 178.694 176.600 -0.066 0.000 0.989 109 E CA 1.067 57.471 56.400 0.007 0.000 0.800 109 E CB -0.051 29.701 29.700 0.087 0.000 0.746 109 E HN 0.216 nan 8.360 nan 0.000 0.452 110 A N 0.885 123.535 122.820 -0.283 0.000 1.898 110 A HA -0.123 4.187 4.320 -0.016 0.000 0.216 110 A C 2.497 180.126 177.584 0.076 0.000 1.181 110 A CA 1.050 52.885 52.037 -0.338 0.000 0.620 110 A CB -0.593 18.195 19.000 -0.352 0.000 0.819 110 A HN 0.109 nan 8.150 nan 0.000 0.442 111 V N -0.088 119.884 119.914 0.096 0.000 2.295 111 V HA -0.238 3.872 4.120 -0.016 0.000 0.246 111 V C 3.068 179.206 176.094 0.074 0.000 1.049 111 V CA 1.905 64.284 62.300 0.131 0.000 1.024 111 V CB -1.251 30.606 31.823 0.057 0.000 0.648 111 V HN 0.616 nan 8.190 nan 0.000 0.447 112 A N 0.142 122.990 122.820 0.046 0.000 1.865 112 A HA -0.315 3.995 4.320 -0.016 0.000 0.217 112 A C 2.255 179.873 177.584 0.057 0.000 1.191 112 A CA 2.306 54.370 52.037 0.045 0.000 0.623 112 A CB -0.609 18.417 19.000 0.043 0.000 0.826 112 A HN 0.674 nan 8.150 nan 0.000 0.444 113 E N -0.217 120.031 120.200 0.080 0.000 2.038 113 E HA -0.201 4.140 4.350 -0.016 0.000 0.195 113 E C 1.988 178.627 176.600 0.065 0.000 1.000 113 E CA 2.428 58.889 56.400 0.102 0.000 0.803 113 E CB -0.376 29.440 29.700 0.194 0.000 0.750 113 E HN 0.658 nan 8.360 nan 0.000 0.448 114 T N -3.330 111.247 114.554 0.038 0.000 3.055 114 T HA 0.150 4.490 4.350 -0.016 0.000 0.265 114 T C 1.641 176.322 174.700 -0.030 0.000 1.111 114 T CA 0.735 62.811 62.100 -0.040 0.000 1.118 114 T CB -0.163 68.570 68.868 -0.226 0.000 0.909 114 T HN 0.505 nan 8.240 nan 0.000 0.501 115 G N 1.288 110.094 108.800 0.010 0.000 2.168 115 G HA2 -0.265 3.685 3.960 -0.016 0.000 0.263 115 G HA3 -0.265 3.685 3.960 -0.016 0.000 0.263 115 G C -0.106 174.806 174.900 0.021 0.000 0.977 115 G CA 0.471 45.581 45.100 0.017 0.000 0.659 115 G HN 0.711 nan 8.290 nan 0.000 0.533 116 K N 0.228 120.648 120.400 0.033 0.000 2.316 116 K HA 0.457 4.767 4.320 -0.016 0.000 0.251 116 K C -0.366 176.353 176.600 0.198 0.000 0.934 116 K CA -1.091 55.240 56.287 0.073 0.000 0.802 116 K CB 1.119 33.626 32.500 0.012 0.000 1.171 116 K HN 0.061 nan 8.250 nan 0.000 0.426 117 N N 1.763 120.538 118.700 0.125 0.000 2.503 117 N HA 0.168 4.898 4.740 -0.016 0.000 0.267 117 N C -0.029 175.525 175.510 0.072 0.000 1.214 117 N CA -0.281 52.822 53.050 0.088 0.000 0.959 117 N CB 0.525 39.040 38.487 0.046 0.000 1.142 117 N HN 0.394 nan 8.380 nan 0.000 0.455 118 I N 1.401 121.939 120.570 -0.054 0.000 2.618 118 I HA -0.054 4.107 4.170 -0.016 0.000 0.284 118 I C 1.825 177.913 176.117 -0.048 0.000 1.146 118 I CA 0.545 61.753 61.300 -0.153 0.000 1.425 118 I CB -0.183 37.690 38.000 -0.211 0.000 1.383 118 I HN 0.623 nan 8.210 nan 0.000 0.562 119 T N 1.267 115.805 114.554 -0.026 0.000 2.990 119 T HA 0.127 4.467 4.350 -0.016 0.000 0.249 119 T C 0.510 175.213 174.700 0.006 0.000 1.039 119 T CA -0.155 61.948 62.100 0.004 0.000 1.036 119 T CB 0.138 69.015 68.868 0.015 0.000 0.994 119 T HN 0.578 nan 8.240 nan 0.000 0.489 120 C N 1.207 120.504 119.300 -0.005 0.000 2.701 120 C HA 0.766 5.216 4.460 -0.016 0.000 0.336 120 C C -1.597 173.415 174.990 0.036 0.000 1.123 120 C CA -1.218 57.817 59.018 0.028 0.000 1.326 120 C CB 0.826 28.592 27.740 0.043 0.000 1.833 120 C HN 0.591 nan 8.230 nan 0.000 0.473 121 L N 6.774 128.041 121.223 0.073 0.000 2.277 121 L HA 0.660 4.990 4.340 -0.016 0.000 0.284 121 L C -0.510 176.464 176.870 0.173 0.000 1.028 121 L CA 0.078 54.972 54.840 0.091 0.000 0.835 121 L CB 1.262 43.347 42.059 0.043 0.000 1.215 121 L HN 0.562 nan 8.230 nan 0.000 0.425 122 V N 4.300 124.298 119.914 0.141 0.000 2.407 122 V HA 0.684 4.794 4.120 -0.016 0.000 0.278 122 V C 0.412 176.584 176.094 0.129 0.000 1.037 122 V CA -0.031 62.342 62.300 0.123 0.000 0.900 122 V CB 1.351 33.259 31.823 0.141 0.000 0.983 122 V HN 0.894 nan 8.190 nan 0.000 0.459 123 T N 0.386 115.015 114.554 0.124 0.000 2.865 123 T HA 0.401 4.741 4.350 -0.016 0.000 0.294 123 T C -0.779 173.946 174.700 0.041 0.000 1.119 123 T CA -0.819 61.368 62.100 0.145 0.000 1.007 123 T CB 1.991 71.018 68.868 0.265 0.000 1.225 123 T HN 0.550 nan 8.240 nan 0.000 0.515 124 D N 0.082 120.441 120.400 -0.069 0.000 2.382 124 D HA 0.275 4.905 4.640 -0.016 0.000 0.245 124 D C 1.501 177.682 176.300 -0.199 0.000 1.120 124 D CA 0.183 54.027 54.000 -0.259 0.000 0.890 124 D CB 1.625 42.083 40.800 -0.569 0.000 1.201 124 D HN 0.754 nan 8.370 nan 0.000 0.433 125 A N 4.300 127.055 122.820 -0.107 0.000 2.076 125 A HA -0.204 4.107 4.320 -0.016 0.000 0.220 125 A C 1.788 179.515 177.584 0.239 0.000 1.160 125 A CA 0.890 52.981 52.037 0.090 0.000 0.653 125 A CB -0.532 18.627 19.000 0.266 0.000 0.801 125 A HN 0.620 nan 8.150 nan 0.000 0.455 126 F N -0.461 119.410 119.950 -0.132 0.000 2.202 126 F HA -0.051 4.465 4.527 -0.018 0.000 0.301 126 F C 0.900 176.708 175.800 0.014 0.000 1.082 126 F CA -0.200 57.686 58.000 -0.189 0.000 1.313 126 F CB -1.177 37.422 39.000 -0.668 0.000 1.024 126 F HN 0.237 nan 8.300 nan 0.000 0.495 127 F N 1.798 121.806 119.950 0.096 0.000 2.651 127 F HA -0.043 4.476 4.527 -0.014 0.000 0.347 127 F C 1.469 176.929 175.800 -0.567 0.000 1.284 127 F CA -0.907 56.822 58.000 -0.452 0.000 1.175 127 F CB -0.439 38.071 39.000 -0.817 0.000 1.542 127 F HN 0.150 nan 8.300 nan 0.000 0.661 128 W N 2.071 123.379 121.300 0.013 0.000 2.342 128 W HA -0.265 4.385 4.660 -0.017 0.000 0.297 128 W C 1.420 177.775 176.519 -0.274 0.000 1.213 128 W CA 0.842 58.183 57.345 -0.006 0.000 1.251 128 W CB -1.643 27.862 29.460 0.075 0.000 1.136 128 W HN 0.498 nan 8.180 nan 0.000 0.526 129 F N 1.583 120.823 119.950 -1.183 0.000 2.664 129 F HA 0.340 4.858 4.527 -0.016 0.000 0.297 129 F C 2.103 177.388 175.800 -0.858 0.000 1.164 129 F CA 0.386 57.700 58.000 -1.142 0.000 1.472 129 F CB -1.633 36.523 39.000 -1.407 0.000 1.108 129 F HN -0.119 nan 8.300 nan 0.000 0.596 130 G N 0.799 108.789 108.800 -1.351 0.000 2.440 130 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.218 130 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.218 130 G C 1.851 175.689 174.900 -1.770 0.000 1.154 130 G CA 0.998 45.105 45.100 -1.654 0.000 0.767 130 G HN 0.596 nan 8.290 nan 0.000 0.552 131 A N 1.256 122.936 122.820 -1.900 0.000 1.865 131 A HA -0.091 4.219 4.320 -0.016 0.000 0.217 131 A C 2.126 179.448 177.584 -0.436 0.000 1.191 131 A CA 2.171 53.687 52.037 -0.869 0.000 0.623 131 A CB -0.516 18.219 19.000 -0.441 0.000 0.826 131 A HN 0.293 nan 8.150 nan 0.000 0.444 132 D N -0.493 119.689 120.400 -0.363 0.000 2.117 132 D HA -0.113 4.517 4.640 -0.016 0.000 0.198 132 D C 1.844 177.997 176.300 -0.245 0.000 0.982 132 D CA 1.194 55.062 54.000 -0.220 0.000 0.828 132 D CB -0.479 40.240 40.800 -0.135 0.000 0.967 132 D HN 0.313 nan 8.370 nan 0.000 0.464 133 L N 1.100 122.140 121.223 -0.305 0.000 2.046 133 L HA -0.063 4.268 4.340 -0.016 0.000 0.208 133 L C 2.122 178.838 176.870 -0.257 0.000 1.077 133 L CA 1.628 56.309 54.840 -0.265 0.000 0.747 133 L CB -0.872 41.037 42.059 -0.250 0.000 0.896 133 L HN -0.030 nan 8.230 nan 0.000 0.432 134 A N -0.957 121.690 122.820 -0.288 0.000 1.902 134 A HA -0.254 4.057 4.320 -0.016 0.000 0.217 134 A C 2.306 179.797 177.584 -0.155 0.000 1.181 134 A CA 1.697 53.628 52.037 -0.177 0.000 0.623 134 A CB -0.670 18.274 19.000 -0.094 0.000 0.818 134 A HN 0.593 nan 8.150 nan 0.000 0.443 135 E N 0.259 120.356 120.200 -0.171 0.000 2.031 135 E HA -0.260 4.080 4.350 -0.016 0.000 0.193 135 E C 1.993 178.410 176.600 -0.304 0.000 0.994 135 E CA 1.586 57.885 56.400 -0.168 0.000 0.800 135 E CB -0.204 29.421 29.700 -0.125 0.000 0.752 135 E HN 0.852 nan 8.360 nan 0.000 0.447 136 E N -0.197 119.828 120.200 -0.292 0.000 2.268 136 E HA -0.180 4.160 4.350 -0.016 0.000 0.195 136 E C 1.809 178.131 176.600 -0.463 0.000 0.995 136 E CA 1.004 57.188 56.400 -0.361 0.000 0.836 136 E CB -0.177 29.387 29.700 -0.227 0.000 0.763 136 E HN 0.354 nan 8.360 nan 0.000 0.491 137 M N 0.321 119.719 119.600 -0.336 0.000 2.502 137 M HA 0.069 4.539 4.480 -0.016 0.000 0.243 137 M C -0.376 175.852 176.300 -0.120 0.000 1.130 137 M CA 0.208 55.383 55.300 -0.210 0.000 1.055 137 M CB -0.041 32.473 32.600 -0.143 0.000 1.457 137 M HN 0.109 nan 8.290 nan 0.000 0.488 138 H N -0.468 118.577 119.070 -0.041 0.000 2.748 138 H HA -0.101 4.446 4.556 -0.016 0.000 0.322 138 H C -0.339 174.978 175.328 -0.018 0.000 1.208 138 H CA 0.697 56.730 56.048 -0.024 0.000 1.151 138 H CB -1.723 28.027 29.762 -0.020 0.000 1.505 138 H HN 0.535 nan 8.280 nan 0.000 0.429 139 A N 0.668 123.504 122.820 0.027 0.000 2.479 139 A HA 0.653 4.963 4.320 -0.016 0.000 0.296 139 A C 0.072 177.681 177.584 0.042 0.000 1.121 139 A CA -1.009 51.043 52.037 0.025 0.000 0.743 139 A CB 1.839 20.832 19.000 -0.012 0.000 1.323 139 A HN 0.183 nan 8.150 nan 0.000 0.415 140 K N -0.325 120.111 120.400 0.060 0.000 2.107 140 K HA 0.325 4.635 4.320 -0.016 0.000 0.251 140 K C -1.212 175.485 176.600 0.162 0.000 1.012 140 K CA -0.050 56.292 56.287 0.091 0.000 0.920 140 K CB 0.975 33.515 32.500 0.066 0.000 1.033 140 K HN 0.621 nan 8.250 nan 0.000 0.478 141 W N 1.953 123.223 121.300 -0.050 0.000 2.538 141 W HA 0.381 5.032 4.660 -0.015 0.000 0.322 141 W C -1.752 174.726 176.519 -0.067 0.000 1.028 141 W CA -0.811 56.492 57.345 -0.071 0.000 1.228 141 W CB 1.007 30.413 29.460 -0.089 0.000 1.356 141 W HN 0.132 nan 8.180 nan 0.000 0.452 142 V N 9.702 129.499 119.914 -0.195 0.000 2.320 142 V HA 0.302 4.412 4.120 -0.016 0.000 0.268 142 V C -1.879 173.946 176.094 -0.448 0.000 1.021 142 V CA -1.616 60.471 62.300 -0.356 0.000 0.813 142 V CB 0.991 32.734 31.823 -0.134 0.000 1.054 142 V HN 0.384 nan 8.190 nan 0.000 0.444 143 P HA 0.272 nan 4.420 nan 0.000 0.278 143 P C -0.844 176.278 177.300 -0.297 0.000 1.238 143 P CA -0.342 62.440 63.100 -0.532 0.000 0.794 143 P CB 2.201 33.409 31.700 -0.820 0.000 0.955 144 L N 4.105 125.246 121.223 -0.136 0.000 2.319 144 L HA 0.363 4.694 4.340 -0.016 0.000 0.281 144 L C -0.586 176.278 176.870 -0.009 0.000 1.005 144 L CA -0.813 53.997 54.840 -0.050 0.000 0.828 144 L CB 0.932 42.998 42.059 0.012 0.000 1.227 144 L HN 0.576 nan 8.230 nan 0.000 0.415 145 W N 6.239 127.437 121.300 -0.170 0.000 2.358 145 W HA 0.141 4.789 4.660 -0.020 0.000 0.307 145 W C 0.530 176.966 176.519 -0.138 0.000 1.203 145 W CA -0.311 56.930 57.345 -0.173 0.000 1.279 145 W CB 1.505 30.868 29.460 -0.161 0.000 1.264 145 W HN 0.759 nan 8.180 nan 0.000 0.474 146 T N 2.171 116.340 114.554 -0.642 0.000 3.148 146 T HA 0.257 4.598 4.350 -0.016 0.000 0.253 146 T C 0.732 175.124 174.700 -0.513 0.000 1.134 146 T CA 0.526 62.353 62.100 -0.455 0.000 1.051 146 T CB 0.254 68.826 68.868 -0.494 0.000 0.959 146 T HN 0.336 nan 8.240 nan 0.000 0.525 147 A N 0.894 123.045 122.820 -1.115 0.000 2.869 147 A HA 0.861 5.171 4.320 -0.016 0.000 0.244 147 A C 0.834 177.851 177.584 -0.945 0.000 1.374 147 A CA -0.440 51.092 52.037 -0.842 0.000 0.913 147 A CB -0.099 18.491 19.000 -0.685 0.000 1.589 147 A HN 0.475 nan 8.150 nan 0.000 0.485 148 G N -1.185 106.734 108.800 -1.468 0.000 2.572 148 G HA2 0.450 4.400 3.960 -0.016 0.000 0.261 148 G HA3 0.450 4.400 3.960 -0.016 0.000 0.261 148 G C -1.375 173.272 174.900 -0.421 0.000 1.197 148 G CA -0.593 43.635 45.100 -1.453 0.000 0.870 148 G HN 0.429 nan 8.290 nan 0.000 0.548 149 P HA -0.168 nan 4.420 nan 0.000 0.221 149 P C 1.192 178.341 177.300 -0.253 0.000 1.150 149 P CA 1.483 64.474 63.100 -0.183 0.000 0.800 149 P CB -0.013 31.625 31.700 -0.104 0.000 0.787 150 H N 0.738 119.611 119.070 -0.328 0.000 2.357 150 H HA -0.014 4.537 4.556 -0.007 0.000 0.301 150 H C 1.798 176.903 175.328 -0.372 0.000 1.082 150 H CA 1.870 57.690 56.048 -0.380 0.000 1.342 150 H CB -1.516 28.048 29.762 -0.330 0.000 1.389 150 H HN 0.181 nan 8.280 nan 0.000 0.511 151 S N 1.600 116.782 115.700 -0.864 0.000 2.368 151 S HA -0.071 4.390 4.470 -0.016 0.000 0.224 151 S C 2.341 176.684 174.600 -0.429 0.000 1.029 151 S CA 0.737 58.643 58.200 -0.489 0.000 0.988 151 S CB -0.916 62.176 63.200 -0.178 0.000 0.838 151 S HN 0.309 nan 8.310 nan 0.000 0.462 152 L N 0.883 121.749 121.223 -0.596 0.000 1.990 152 L HA -0.074 4.256 4.340 -0.016 0.000 0.213 152 L C 2.695 179.230 176.870 -0.559 0.000 1.072 152 L CA 1.659 55.952 54.840 -0.912 0.000 0.755 152 L CB -0.518 40.857 42.059 -1.140 0.000 0.889 152 L HN 0.389 nan 8.230 nan 0.000 0.432 153 L N -0.623 120.284 121.223 -0.527 0.000 2.043 153 L HA -0.284 4.047 4.340 -0.016 0.000 0.212 153 L C 2.472 179.000 176.870 -0.569 0.000 1.075 153 L CA 2.074 56.555 54.840 -0.598 0.000 0.752 153 L CB -0.503 41.230 42.059 -0.542 0.000 0.891 153 L HN 0.377 nan 8.230 nan 0.000 0.432 154 T N -1.963 112.320 114.554 -0.451 0.000 2.788 154 T HA -0.198 4.143 4.350 -0.016 0.000 0.268 154 T C 1.715 176.215 174.700 -0.332 0.000 1.044 154 T CA 1.083 62.970 62.100 -0.354 0.000 1.139 154 T CB -0.290 68.328 68.868 -0.418 0.000 0.867 154 T HN 0.420 nan 8.240 nan 0.000 0.454 155 H N 0.246 119.190 119.070 -0.211 0.000 2.395 155 H HA 0.082 4.629 4.556 -0.016 0.000 0.299 155 H C 2.499 177.762 175.328 -0.108 0.000 1.070 155 H CA 0.804 56.775 56.048 -0.128 0.000 1.356 155 H CB -0.573 29.086 29.762 -0.172 0.000 1.401 155 H HN 0.200 nan 8.280 nan 0.000 0.524 156 V N 0.505 120.345 119.914 -0.123 0.000 2.407 156 V HA -0.250 3.861 4.120 -0.016 0.000 0.248 156 V C 1.625 177.702 176.094 -0.028 0.000 1.055 156 V CA 1.506 63.721 62.300 -0.141 0.000 1.049 156 V CB -0.736 30.872 31.823 -0.359 0.000 0.662 156 V HN 0.480 nan 8.190 nan 0.000 0.455 157 Y N -0.225 120.026 120.300 -0.081 0.000 2.462 157 Y HA -0.030 4.509 4.550 -0.018 0.000 0.293 157 Y C 2.374 178.251 175.900 -0.039 0.000 1.195 157 Y CA -0.221 57.835 58.100 -0.073 0.000 1.276 157 Y CB -0.139 38.254 38.460 -0.111 0.000 1.082 157 Y HN 0.237 nan 8.280 nan 0.000 0.514 158 T N -0.112 114.531 114.554 0.149 0.000 2.635 158 T HA -0.228 4.113 4.350 -0.016 0.000 0.267 158 T C 1.263 176.023 174.700 0.100 0.000 1.040 158 T CA 1.883 64.058 62.100 0.125 0.000 1.156 158 T CB -0.239 68.758 68.868 0.215 0.000 0.863 158 T HN 0.386 nan 8.240 nan 0.000 0.430 159 D N 0.758 121.242 120.400 0.141 0.000 2.104 159 D HA -0.056 4.574 4.640 -0.016 0.000 0.194 159 D C 2.080 178.400 176.300 0.032 0.000 0.994 159 D CA 0.677 54.735 54.000 0.096 0.000 0.830 159 D CB -0.547 40.325 40.800 0.119 0.000 0.959 159 D HN 0.187 nan 8.370 nan 0.000 0.452 160 L N 0.962 122.198 121.223 0.022 0.000 2.017 160 L HA -0.103 4.227 4.340 -0.016 0.000 0.208 160 L C 2.186 179.023 176.870 -0.054 0.000 1.073 160 L CA 1.341 56.154 54.840 -0.045 0.000 0.745 160 L CB -0.545 41.436 42.059 -0.129 0.000 0.894 160 L HN 0.005 nan 8.230 nan 0.000 0.432 161 I N -0.710 119.840 120.570 -0.033 0.000 2.208 161 I HA -0.332 3.828 4.170 -0.016 0.000 0.245 161 I C 2.637 178.731 176.117 -0.039 0.000 1.097 161 I CA 1.352 62.628 61.300 -0.039 0.000 1.363 161 I CB -0.369 37.620 38.000 -0.018 0.000 1.051 161 I HN 0.284 nan 8.210 nan 0.000 0.413 162 R N 0.495 120.976 120.500 -0.031 0.000 2.096 162 R HA -0.162 4.168 4.340 -0.016 0.000 0.235 162 R C 2.170 178.444 176.300 -0.042 0.000 1.127 162 R CA 1.308 57.382 56.100 -0.043 0.000 0.968 162 R CB -0.253 30.014 30.300 -0.054 0.000 0.861 162 R HN 0.454 nan 8.270 nan 0.000 0.440 163 E N 1.207 121.385 120.200 -0.037 0.000 2.005 163 E HA -0.204 4.136 4.350 -0.016 0.000 0.198 163 E C 0.807 177.383 176.600 -0.041 0.000 1.010 163 E CA 1.511 57.889 56.400 -0.037 0.000 0.825 163 E CB -0.047 29.631 29.700 -0.036 0.000 0.769 163 E HN 0.318 nan 8.360 nan 0.000 0.456 164 K N 1.082 121.454 120.400 -0.047 0.000 3.322 164 K HA 0.089 4.399 4.320 -0.016 0.000 0.291 164 K C -0.822 175.752 176.600 -0.043 0.000 1.131 164 K CA 0.452 56.711 56.287 -0.046 0.000 1.185 164 K CB 0.134 32.601 32.500 -0.056 0.000 1.338 164 K HN -0.160 nan 8.250 nan 0.000 0.380 165 T N 0.308 114.836 114.554 -0.043 0.000 3.143 165 T HA 0.365 4.706 4.350 -0.016 0.000 0.312 165 T C -0.163 174.507 174.700 -0.051 0.000 0.986 165 T CA -0.802 61.269 62.100 -0.048 0.000 1.024 165 T CB 1.703 70.538 68.868 -0.054 0.000 1.030 165 T HN 0.509 nan 8.240 nan 0.000 0.448 166 G N 1.130 109.901 108.800 -0.048 0.000 3.194 166 G HA2 0.476 4.426 3.960 -0.016 0.000 0.160 166 G HA3 0.476 4.426 3.960 -0.016 0.000 0.160 166 G C 1.118 175.974 174.900 -0.073 0.000 1.267 166 G CA -0.340 44.733 45.100 -0.045 0.000 0.962 166 G HN 0.548 nan 8.290 nan 0.000 0.612 167 S N -0.204 115.472 115.700 -0.040 0.000 2.377 167 S HA -0.016 4.444 4.470 -0.016 0.000 0.223 167 S C 2.215 176.802 174.600 -0.020 0.000 1.030 167 S CA 1.072 59.246 58.200 -0.044 0.000 0.970 167 S CB -0.181 63.088 63.200 0.115 0.000 0.830 167 S HN 0.437 nan 8.310 nan 0.000 0.473 168 K N 1.163 121.587 120.400 0.041 0.000 2.063 168 K HA -0.125 4.185 4.320 -0.016 0.000 0.208 168 K C 2.109 178.715 176.600 0.010 0.000 1.048 168 K CA 1.306 57.627 56.287 0.058 0.000 0.928 168 K CB -0.171 32.351 32.500 0.036 0.000 0.713 168 K HN 0.330 nan 8.250 nan 0.000 0.442 169 E N 0.664 120.843 120.200 -0.035 0.000 2.051 169 E HA -0.155 4.186 4.350 -0.016 0.000 0.192 169 E C 2.204 178.755 176.600 -0.082 0.000 0.991 169 E CA 1.081 57.453 56.400 -0.045 0.000 0.799 169 E CB -0.570 29.100 29.700 -0.050 0.000 0.748 169 E HN 0.085 nan 8.360 nan 0.000 0.449 170 V N 1.715 121.521 119.914 -0.181 0.000 2.594 170 V HA -0.172 3.939 4.120 -0.016 0.000 0.253 170 V C 1.330 177.261 176.094 -0.273 0.000 1.069 170 V CA 1.387 63.525 62.300 -0.270 0.000 1.082 170 V CB -0.679 30.894 31.823 -0.417 0.000 0.680 170 V HN 0.279 nan 8.190 nan 0.000 0.469 171 H N -0.254 118.818 119.070 0.003 0.000 2.550 171 H HA 0.219 4.765 4.556 -0.017 0.000 0.304 171 H C 0.593 175.924 175.328 0.005 0.000 1.086 171 H CA -0.171 55.879 56.048 0.004 0.000 1.089 171 H CB -0.184 29.580 29.762 0.002 0.000 1.528 171 H HN 0.368 nan 8.280 nan 0.000 0.539 172 D N -0.595 119.850 120.400 0.075 0.000 3.068 172 D HA -0.191 4.440 4.640 -0.016 0.000 0.219 172 D C 1.648 177.978 176.300 0.050 0.000 1.175 172 D CA 0.775 54.806 54.000 0.052 0.000 0.942 172 D CB -1.306 39.525 40.800 0.052 0.000 1.127 172 D HN 0.241 nan 8.370 nan 0.000 0.404 173 V N -0.316 119.636 119.914 0.063 0.000 2.216 173 V HA -0.200 3.910 4.120 -0.016 0.000 0.242 173 V C 1.414 177.526 176.094 0.030 0.000 1.042 173 V CA 1.665 63.995 62.300 0.049 0.000 0.991 173 V CB -0.119 31.740 31.823 0.060 0.000 0.633 173 V HN 0.172 nan 8.190 nan 0.000 0.449 174 K N 0.021 120.434 120.400 0.023 0.000 2.118 174 K HA 0.448 4.758 4.320 -0.016 0.000 0.264 174 K C -0.203 176.402 176.600 0.009 0.000 1.000 174 K CA -0.205 56.089 56.287 0.012 0.000 0.929 174 K CB 1.405 33.908 32.500 0.005 0.000 1.021 174 K HN 0.264 nan 8.250 nan 0.000 0.463 175 S N 0.708 116.414 115.700 0.010 0.000 2.745 175 S HA 0.593 5.054 4.470 -0.016 0.000 0.292 175 S C -0.431 174.172 174.600 0.004 0.000 1.127 175 S CA -0.721 57.486 58.200 0.012 0.000 1.007 175 S CB 0.593 63.806 63.200 0.021 0.000 1.165 175 S HN 0.342 nan 8.310 nan 0.000 0.544 176 I N 1.146 121.721 120.570 0.007 0.000 2.619 176 I HA 0.282 4.443 4.170 -0.016 0.000 0.292 176 I C -0.960 175.159 176.117 0.003 0.000 1.100 176 I CA -0.437 60.860 61.300 -0.006 0.000 1.043 176 I CB 1.760 39.748 38.000 -0.020 0.000 1.239 176 I HN 0.408 nan 8.210 nan 0.000 0.420 177 D N 4.700 125.094 120.400 -0.010 0.000 2.517 177 D HA 0.145 4.776 4.640 -0.016 0.000 0.220 177 D C 0.499 176.781 176.300 -0.031 0.000 1.158 177 D CA 0.214 54.213 54.000 -0.002 0.000 0.992 177 D CB 1.090 41.884 40.800 -0.010 0.000 1.058 177 D HN 0.380 nan 8.370 nan 0.000 0.516 178 V N 3.794 123.697 119.914 -0.018 0.000 2.575 178 V HA 0.263 4.374 4.120 -0.016 0.000 0.242 178 V C 0.446 176.540 176.094 -0.001 0.000 1.045 178 V CA 0.698 62.976 62.300 -0.036 0.000 1.065 178 V CB 0.085 31.890 31.823 -0.031 0.000 0.717 178 V HN 0.377 nan 8.190 nan 0.000 0.467 179 L N 3.224 124.436 121.223 -0.020 0.000 2.341 179 L HA 0.532 4.862 4.340 -0.016 0.000 0.278 179 L C -2.452 174.461 176.870 0.072 0.000 1.005 179 L CA -2.022 52.789 54.840 -0.049 0.000 0.818 179 L CB 1.878 43.712 42.059 -0.376 0.000 1.259 179 L HN 0.098 nan 8.230 nan 0.000 0.418 180 P HA 0.020 nan 4.420 nan 0.000 0.268 180 P C 0.698 178.144 177.300 0.245 0.000 1.205 180 P CA 0.443 63.614 63.100 0.117 0.000 0.771 180 P CB 0.960 32.705 31.700 0.075 0.000 0.858 181 G N 1.113 110.062 108.800 0.248 0.000 2.225 181 G HA2 -0.265 3.685 3.960 -0.016 0.000 0.267 181 G HA3 -0.265 3.685 3.960 -0.016 0.000 0.267 181 G C -0.405 174.702 174.900 0.346 0.000 1.024 181 G CA -0.150 45.124 45.100 0.291 0.000 0.784 181 G HN 0.466 nan 8.290 nan 0.000 0.507 182 F N -0.178 119.830 119.950 0.096 0.000 2.577 182 F HA 0.650 5.180 4.527 0.005 0.000 0.318 182 F C -1.827 173.998 175.800 0.042 0.000 1.065 182 F CA -2.257 55.787 58.000 0.073 0.000 0.929 182 F CB 1.847 40.883 39.000 0.059 0.000 1.237 182 F HN -0.079 nan 8.300 nan 0.000 0.468 183 P HA 0.139 nan 4.420 nan 0.000 0.273 183 P C -1.221 176.163 177.300 0.141 0.000 1.250 183 P CA -0.390 62.748 63.100 0.063 0.000 0.793 183 P CB 0.487 32.185 31.700 -0.003 0.000 1.011 184 E N 0.186 120.438 120.200 0.087 0.000 2.392 184 E HA 0.182 4.523 4.350 -0.016 0.000 0.264 184 E C -0.716 175.938 176.600 0.089 0.000 1.024 184 E CA 0.197 56.645 56.400 0.079 0.000 0.903 184 E CB -0.024 29.703 29.700 0.045 0.000 0.963 184 E HN 0.241 nan 8.360 nan 0.000 0.432 185 L N 3.394 124.667 121.223 0.084 0.000 2.322 185 L HA 0.430 4.761 4.340 -0.016 0.000 0.279 185 L C 0.099 176.996 176.870 0.045 0.000 1.036 185 L CA -1.012 53.875 54.840 0.079 0.000 0.807 185 L CB 1.298 43.401 42.059 0.073 0.000 1.226 185 L HN 0.336 nan 8.230 nan 0.000 0.433 186 K N 0.926 121.353 120.400 0.044 0.000 2.130 186 K HA 0.456 4.766 4.320 -0.016 0.000 0.268 186 K C 0.634 177.248 176.600 0.024 0.000 0.983 186 K CA 0.093 56.398 56.287 0.031 0.000 0.893 186 K CB 1.777 34.296 32.500 0.033 0.000 1.066 186 K HN 0.588 nan 8.250 nan 0.000 0.450 187 A N 1.934 124.761 122.820 0.011 0.000 1.915 187 A HA -0.260 4.051 4.320 -0.016 0.000 0.220 187 A C 1.763 179.357 177.584 0.017 0.000 1.198 187 A CA 2.722 54.760 52.037 0.002 0.000 0.647 187 A CB -1.249 17.741 19.000 -0.017 0.000 0.825 187 A HN 0.843 nan 8.150 nan 0.000 0.456 188 S N -0.190 115.526 115.700 0.026 0.000 2.465 188 S HA -0.166 4.295 4.470 -0.016 0.000 0.241 188 S C 1.007 175.632 174.600 0.041 0.000 1.000 188 S CA 1.633 59.854 58.200 0.035 0.000 0.964 188 S CB -0.609 62.612 63.200 0.035 0.000 0.763 188 S HN 0.639 nan 8.310 nan 0.000 0.512 189 D N 0.884 121.309 120.400 0.042 0.000 2.305 189 D HA 0.248 4.878 4.640 -0.016 0.000 0.206 189 D C 0.345 176.677 176.300 0.053 0.000 0.974 189 D CA 0.084 54.118 54.000 0.057 0.000 0.871 189 D CB -0.069 40.775 40.800 0.074 0.000 0.947 189 D HN 0.362 nan 8.370 nan 0.000 0.516 190 L N 1.672 122.913 121.223 0.030 0.000 2.483 190 L HA 0.181 4.511 4.340 -0.016 0.000 0.276 190 L C -1.922 174.962 176.870 0.024 0.000 1.213 190 L CA -1.724 53.118 54.840 0.003 0.000 0.843 190 L CB 0.048 42.097 42.059 -0.015 0.000 1.107 190 L HN -0.209 nan 8.230 nan 0.000 0.487 191 P HA -0.038 nan 4.420 nan 0.000 0.264 191 P C -0.919 176.454 177.300 0.121 0.000 1.183 191 P CA -0.138 63.007 63.100 0.074 0.000 0.763 191 P CB 0.272 31.996 31.700 0.041 0.000 0.807 192 E N 2.012 122.305 120.200 0.155 0.000 2.414 192 E HA 0.293 4.633 4.350 -0.016 0.000 0.263 192 E C 1.006 177.714 176.600 0.180 0.000 1.000 192 E CA -0.140 56.348 56.400 0.147 0.000 0.914 192 E CB -0.319 29.470 29.700 0.148 0.000 0.948 192 E HN 0.704 nan 8.360 nan 0.000 0.444 193 G N 1.737 110.621 108.800 0.141 0.000 2.259 193 G HA2 -0.310 3.640 3.960 -0.016 0.000 0.217 193 G HA3 -0.310 3.640 3.960 -0.016 0.000 0.217 193 G C 0.808 175.779 174.900 0.119 0.000 1.001 193 G CA 0.027 45.215 45.100 0.146 0.000 0.627 193 G HN 0.433 nan 8.290 nan 0.000 0.501 194 V N 0.740 120.724 119.914 0.116 0.000 2.283 194 V HA 0.114 4.225 4.120 -0.016 0.000 0.243 194 V C 2.338 178.437 176.094 0.008 0.000 1.039 194 V CA 1.968 64.307 62.300 0.065 0.000 1.016 194 V CB -0.224 31.600 31.823 0.002 0.000 0.650 194 V HN 0.397 nan 8.190 nan 0.000 0.449 195 I N -1.718 118.853 120.570 0.002 0.000 4.244 195 I HA 0.250 4.410 4.170 -0.016 0.000 0.318 195 I C 0.508 176.614 176.117 -0.018 0.000 1.282 195 I CA 0.346 61.633 61.300 -0.022 0.000 1.276 195 I CB 0.350 38.333 38.000 -0.028 0.000 1.183 195 I HN 0.176 nan 8.210 nan 0.000 0.431 196 K N 1.844 122.249 120.400 0.008 0.000 2.185 196 K HA 0.250 4.560 4.320 -0.016 0.000 0.269 196 K C -0.609 176.010 176.600 0.031 0.000 0.987 196 K CA -0.202 56.096 56.287 0.018 0.000 0.865 196 K CB 0.501 33.022 32.500 0.035 0.000 1.090 196 K HN 0.036 nan 8.250 nan 0.000 0.450 197 D N 2.679 123.091 120.400 0.020 0.000 2.737 197 D HA -0.201 4.429 4.640 -0.016 0.000 0.238 197 D C 0.504 176.814 176.300 0.017 0.000 1.157 197 D CA 0.716 54.730 54.000 0.023 0.000 0.694 197 D CB -0.773 40.057 40.800 0.050 0.000 1.021 197 D HN 0.688 nan 8.370 nan 0.000 0.420 198 I N -3.036 117.527 120.570 -0.012 0.000 3.605 198 I HA -0.030 4.130 4.170 -0.016 0.000 0.301 198 I C 0.848 176.937 176.117 -0.046 0.000 1.267 198 I CA 0.441 61.720 61.300 -0.035 0.000 1.236 198 I CB 0.087 38.036 38.000 -0.085 0.000 1.010 198 I HN -0.178 nan 8.210 nan 0.000 0.491 199 D N 1.497 121.874 120.400 -0.038 0.000 2.379 199 D HA 0.072 4.702 4.640 -0.016 0.000 0.218 199 D C 1.312 177.554 176.300 -0.097 0.000 1.006 199 D CA 0.645 54.609 54.000 -0.059 0.000 0.893 199 D CB 0.471 41.241 40.800 -0.050 0.000 1.019 199 D HN 0.388 nan 8.370 nan 0.000 0.503 200 V N 0.320 120.171 119.914 -0.104 0.000 2.999 200 V HA 0.050 4.160 4.120 -0.016 0.000 0.307 200 V C -1.601 174.357 176.094 -0.225 0.000 1.084 200 V CA -1.018 61.123 62.300 -0.265 0.000 1.155 200 V CB 0.433 32.139 31.823 -0.195 0.000 0.975 200 V HN -0.193 nan 8.190 nan 0.000 0.490 201 P HA -0.114 nan 4.420 nan 0.000 0.216 201 P C 1.461 178.776 177.300 0.027 0.000 1.150 201 P CA 1.575 64.587 63.100 -0.147 0.000 0.843 201 P CB -0.063 31.548 31.700 -0.148 0.000 0.787 202 F N 0.329 120.303 119.950 0.040 0.000 2.095 202 F HA -0.236 4.281 4.527 -0.015 0.000 0.298 202 F C 2.320 178.122 175.800 0.003 0.000 1.104 202 F CA 1.695 59.757 58.000 0.103 0.000 1.232 202 F CB -0.680 38.444 39.000 0.208 0.000 0.987 202 F HN -0.131 nan 8.300 nan 0.000 0.475 203 A N -1.003 121.962 122.820 0.241 0.000 1.902 203 A HA -0.192 4.119 4.320 -0.016 0.000 0.217 203 A C 2.145 179.771 177.584 0.069 0.000 1.181 203 A CA 2.258 54.384 52.037 0.149 0.000 0.623 203 A CB -1.357 17.703 19.000 0.100 0.000 0.818 203 A HN 0.389 nan 8.150 nan 0.000 0.443 204 T N -0.359 114.205 114.554 0.018 0.000 2.833 204 T HA -0.152 4.189 4.350 -0.016 0.000 0.269 204 T C 1.891 176.542 174.700 -0.081 0.000 1.054 204 T CA 1.608 63.696 62.100 -0.020 0.000 1.135 204 T CB -0.270 68.564 68.868 -0.056 0.000 0.869 204 T HN 0.549 nan 8.240 nan 0.000 0.466 205 M N 0.449 120.016 119.600 -0.054 0.000 2.099 205 M HA -0.018 4.453 4.480 -0.016 0.000 0.262 205 M C 1.907 178.190 176.300 -0.028 0.000 1.067 205 M CA 1.630 56.924 55.300 -0.009 0.000 1.124 205 M CB -0.213 32.377 32.600 -0.017 0.000 1.353 205 M HN 0.200 nan 8.290 nan 0.000 0.410 206 L N -1.048 120.120 121.223 -0.091 0.000 2.056 206 L HA -0.244 4.086 4.340 -0.016 0.000 0.207 206 L C 2.766 179.640 176.870 0.007 0.000 1.078 206 L CA 1.501 56.280 54.840 -0.101 0.000 0.749 206 L CB -1.303 40.625 42.059 -0.219 0.000 0.901 206 L HN 0.508 nan 8.230 nan 0.000 0.433 207 H N 1.163 120.205 119.070 -0.047 0.000 2.289 207 H HA -0.206 4.340 4.556 -0.017 0.000 0.296 207 H C 2.146 177.431 175.328 -0.071 0.000 1.091 207 H CA 1.888 57.917 56.048 -0.032 0.000 1.274 207 H CB 0.235 29.964 29.762 -0.055 0.000 1.364 207 H HN 0.249 nan 8.280 nan 0.000 0.490 208 K N 0.153 120.360 120.400 -0.322 0.000 2.147 208 K HA -0.158 4.153 4.320 -0.016 0.000 0.205 208 K C 2.465 179.005 176.600 -0.101 0.000 1.049 208 K CA 1.263 57.291 56.287 -0.432 0.000 0.936 208 K CB -0.099 31.850 32.500 -0.919 0.000 0.722 208 K HN 0.399 nan 8.250 nan 0.000 0.446 209 M N 0.390 120.021 119.600 0.050 0.000 2.086 209 M HA -0.130 4.340 4.480 -0.016 0.000 0.261 209 M C 2.041 178.408 176.300 0.111 0.000 1.067 209 M CA 2.137 57.561 55.300 0.207 0.000 1.116 209 M CB -0.485 32.241 32.600 0.209 0.000 1.348 209 M HN 0.180 nan 8.290 nan 0.000 0.407 210 G N 0.868 109.687 108.800 0.033 0.000 2.442 210 G HA2 -0.202 3.749 3.960 -0.016 0.000 0.219 210 G HA3 -0.202 3.749 3.960 -0.016 0.000 0.219 210 G C 1.420 176.340 174.900 0.033 0.000 1.141 210 G CA 1.089 46.207 45.100 0.031 0.000 0.763 210 G HN 0.505 nan 8.290 nan 0.000 0.554 211 L N -0.116 121.088 121.223 -0.032 0.000 2.131 211 L HA 0.073 4.404 4.340 -0.016 0.000 0.206 211 L C 2.730 179.639 176.870 0.066 0.000 1.087 211 L CA 0.735 55.561 54.840 -0.023 0.000 0.767 211 L CB -0.196 41.779 42.059 -0.141 0.000 0.917 211 L HN 0.118 nan 8.230 nan 0.000 0.441 212 E N 0.223 120.501 120.200 0.129 0.000 2.230 212 E HA -0.035 4.306 4.350 -0.016 0.000 0.192 212 E C 2.366 179.170 176.600 0.339 0.000 0.987 212 E CA 0.504 57.044 56.400 0.232 0.000 0.841 212 E CB 0.030 29.901 29.700 0.285 0.000 0.783 212 E HN 0.469 nan 8.360 nan 0.000 0.481 213 L N 0.984 122.348 121.223 0.235 0.000 2.129 213 L HA -0.174 4.156 4.340 -0.016 0.000 0.212 213 L C -0.561 176.293 176.870 -0.026 0.000 1.087 213 L CA 1.353 56.176 54.840 -0.028 0.000 0.757 213 L CB -1.575 40.308 42.059 -0.294 0.000 0.896 213 L HN 0.081 nan 8.230 nan 0.000 0.434 214 P HA -0.151 nan 4.420 nan 0.000 0.223 214 P C 1.167 178.553 177.300 0.143 0.000 1.144 214 P CA 1.239 64.470 63.100 0.218 0.000 0.783 214 P CB -0.029 31.783 31.700 0.187 0.000 0.771 215 R N -0.940 119.669 120.500 0.181 0.000 2.275 215 R HA 0.225 4.555 4.340 -0.016 0.000 0.199 215 R C 1.023 177.459 176.300 0.227 0.000 0.989 215 R CA -0.059 56.161 56.100 0.201 0.000 1.016 215 R CB -0.272 30.167 30.300 0.232 0.000 0.918 215 R HN 0.130 nan 8.270 nan 0.000 0.473 216 A N 1.353 124.247 122.820 0.123 0.000 2.425 216 A HA 0.040 4.350 4.320 -0.016 0.000 0.242 216 A C 0.648 178.192 177.584 -0.067 0.000 1.077 216 A CA -0.290 51.705 52.037 -0.071 0.000 0.781 216 A CB 0.262 18.800 19.000 -0.770 0.000 1.020 216 A HN 0.258 nan 8.150 nan 0.000 0.494 217 N N 0.243 118.914 118.700 -0.050 0.000 2.223 217 N HA 0.040 4.770 4.740 -0.016 0.000 0.185 217 N C 0.348 175.811 175.510 -0.079 0.000 1.016 217 N CA 1.521 54.554 53.050 -0.029 0.000 0.863 217 N CB -0.086 38.398 38.487 -0.005 0.000 0.983 217 N HN 0.868 nan 8.380 nan 0.000 0.429 218 A N -0.143 122.570 122.820 -0.179 0.000 2.583 218 A HA 0.423 4.734 4.320 -0.016 0.000 0.298 218 A C -1.364 176.020 177.584 -0.333 0.000 1.055 218 A CA -0.596 51.330 52.037 -0.186 0.000 0.714 218 A CB 1.044 19.977 19.000 -0.112 0.000 1.277 218 A HN -0.134 nan 8.150 nan 0.000 0.406 219 V N 1.730 121.436 119.914 -0.347 0.000 2.347 219 V HA 0.665 4.776 4.120 -0.016 0.000 0.280 219 V C 0.737 176.687 176.094 -0.240 0.000 1.021 219 V CA 0.069 62.092 62.300 -0.462 0.000 0.847 219 V CB 1.023 32.341 31.823 -0.842 0.000 0.990 219 V HN 1.515 nan 8.190 nan 0.000 0.444 220 A N 5.924 128.623 122.820 -0.202 0.000 2.304 220 A HA 0.904 5.215 4.320 -0.016 0.000 0.301 220 A C -0.597 176.960 177.584 -0.044 0.000 1.132 220 A CA -0.462 51.510 52.037 -0.107 0.000 0.819 220 A CB 0.901 19.839 19.000 -0.103 0.000 1.094 220 A HN 0.899 nan 8.150 nan 0.000 0.492 221 I N 0.932 121.489 120.570 -0.021 0.000 2.827 221 I HA 0.302 4.462 4.170 -0.016 0.000 0.298 221 I C -0.911 175.141 176.117 -0.107 0.000 1.235 221 I CA -0.763 60.545 61.300 0.013 0.000 1.021 221 I CB 2.128 40.172 38.000 0.074 0.000 1.259 221 I HN 0.642 nan 8.210 nan 0.000 0.427 222 N N 4.849 123.433 118.700 -0.194 0.000 2.895 222 N HA 0.286 5.017 4.740 -0.016 0.000 0.277 222 N C -1.213 174.315 175.510 0.029 0.000 1.185 222 N CA 0.446 53.212 53.050 -0.472 0.000 1.106 222 N CB 0.061 38.227 38.487 -0.535 0.000 1.422 222 N HN 0.624 nan 8.380 nan 0.000 0.521 223 S N 1.412 117.140 115.700 0.048 0.000 2.727 223 S HA 0.728 5.188 4.470 -0.016 0.000 0.278 223 S C -1.881 172.842 174.600 0.205 0.000 1.186 223 S CA -0.764 57.545 58.200 0.182 0.000 0.836 223 S CB 0.241 63.517 63.200 0.126 0.000 1.186 223 S HN 0.255 nan 8.310 nan 0.000 0.499 224 F N 0.086 120.100 119.950 0.107 0.000 2.578 224 F HA 0.849 5.362 4.527 -0.023 0.000 0.311 224 F C 0.799 176.654 175.800 0.092 0.000 1.094 224 F CA -0.633 57.412 58.000 0.075 0.000 0.923 224 F CB 0.963 39.994 39.000 0.052 0.000 1.230 224 F HN 0.640 nan 8.300 nan 0.000 0.450 225 A N 1.451 124.373 122.820 0.170 0.000 1.927 225 A HA -0.210 4.100 4.320 -0.016 0.000 0.220 225 A C 2.038 179.673 177.584 0.084 0.000 1.185 225 A CA 2.831 54.925 52.037 0.095 0.000 0.639 225 A CB -1.617 17.449 19.000 0.110 0.000 0.820 225 A HN 1.030 nan 8.150 nan 0.000 0.451 226 T N -2.455 112.216 114.554 0.195 0.000 3.160 226 T HA 0.145 4.485 4.350 -0.016 0.000 0.257 226 T C 1.587 176.351 174.700 0.107 0.000 1.147 226 T CA 0.745 62.954 62.100 0.182 0.000 1.064 226 T CB -0.450 68.568 68.868 0.250 0.000 0.949 226 T HN 0.420 nan 8.240 nan 0.000 0.526 227 I N 0.678 121.121 120.570 -0.211 0.000 2.423 227 I HA -0.081 4.079 4.170 -0.016 0.000 0.254 227 I C 0.734 176.850 176.117 -0.002 0.000 1.151 227 I CA 1.227 62.331 61.300 -0.327 0.000 1.421 227 I CB 0.071 37.541 38.000 -0.884 0.000 1.079 227 I HN 0.535 nan 8.210 nan 0.000 0.431 228 H N -1.032 117.990 119.070 -0.080 0.000 3.361 228 H HA 0.156 4.703 4.556 -0.016 0.000 0.386 228 H C -2.341 172.985 175.328 -0.004 0.000 1.599 228 H CA -1.087 54.953 56.048 -0.014 0.000 1.641 228 H CB 0.744 30.512 29.762 0.009 0.000 2.241 228 H HN -0.132 nan 8.280 nan 0.000 0.639 229 P HA -0.241 nan 4.420 nan 0.000 0.216 229 P C 1.649 179.048 177.300 0.165 0.000 1.157 229 P CA 1.196 64.385 63.100 0.148 0.000 0.880 229 P CB 0.354 32.111 31.700 0.095 0.000 0.791 230 L N -1.393 120.006 121.223 0.292 0.000 2.017 230 L HA -0.167 4.163 4.340 -0.016 0.000 0.208 230 L C 2.294 179.173 176.870 0.016 0.000 1.073 230 L CA 1.434 56.381 54.840 0.178 0.000 0.745 230 L CB -0.721 41.500 42.059 0.270 0.000 0.894 230 L HN -0.035 nan 8.230 nan 0.000 0.432 231 I N -0.289 120.168 120.570 -0.187 0.000 2.179 231 I HA -0.245 3.915 4.170 -0.016 0.000 0.242 231 I C 2.583 178.586 176.117 -0.189 0.000 1.088 231 I CA 1.365 62.462 61.300 -0.339 0.000 1.357 231 I CB -1.118 36.506 38.000 -0.626 0.000 1.051 231 I HN 0.334 nan 8.210 nan 0.000 0.409 232 E N 0.917 121.054 120.200 -0.105 0.000 2.085 232 E HA -0.209 4.131 4.350 -0.016 0.000 0.194 232 E C 1.869 178.429 176.600 -0.067 0.000 0.994 232 E CA 1.080 57.440 56.400 -0.068 0.000 0.801 232 E CB -0.326 29.367 29.700 -0.011 0.000 0.743 232 E HN 0.523 nan 8.360 nan 0.000 0.453 233 N N 0.901 119.577 118.700 -0.041 0.000 2.171 233 N HA -0.115 4.615 4.740 -0.016 0.000 0.184 233 N C 1.727 177.187 175.510 -0.083 0.000 1.021 233 N CA 0.610 53.636 53.050 -0.041 0.000 0.854 233 N CB -0.236 38.246 38.487 -0.007 0.000 0.994 233 N HN 0.182 nan 8.380 nan 0.000 0.426 234 E N 1.044 121.186 120.200 -0.096 0.000 2.077 234 E HA -0.119 4.221 4.350 -0.016 0.000 0.193 234 E C 2.033 178.489 176.600 -0.241 0.000 0.989 234 E CA 0.430 56.755 56.400 -0.126 0.000 0.800 234 E CB -0.236 29.401 29.700 -0.105 0.000 0.746 234 E HN 0.305 nan 8.360 nan 0.000 0.452 235 L N 1.033 122.085 121.223 -0.284 0.000 2.017 235 L HA -0.235 4.095 4.340 -0.016 0.000 0.208 235 L C 2.345 178.926 176.870 -0.480 0.000 1.073 235 L CA 1.525 56.110 54.840 -0.425 0.000 0.745 235 L CB -0.355 41.527 42.059 -0.295 0.000 0.894 235 L HN 0.157 nan 8.230 nan 0.000 0.432 236 N N -0.167 118.384 118.700 -0.249 0.000 2.137 236 N HA -0.231 4.500 4.740 -0.016 0.000 0.190 236 N C 1.732 177.126 175.510 -0.192 0.000 1.017 236 N CA 1.671 54.625 53.050 -0.159 0.000 0.859 236 N CB -0.079 38.367 38.487 -0.068 0.000 1.002 236 N HN 0.376 nan 8.380 nan 0.000 0.428 237 S N -1.634 113.939 115.700 -0.211 0.000 2.607 237 S HA 0.113 4.573 4.470 -0.016 0.000 0.224 237 S C 1.200 175.664 174.600 -0.227 0.000 0.969 237 S CA 0.100 58.202 58.200 -0.164 0.000 0.927 237 S CB 0.001 63.135 63.200 -0.112 0.000 0.772 237 S HN 0.185 nan 8.310 nan 0.000 0.533 238 K N 0.342 120.466 120.400 -0.459 0.000 2.354 238 K HA 0.366 4.677 4.320 -0.016 0.000 0.194 238 K C -0.192 176.199 176.600 -0.348 0.000 1.045 238 K CA 0.161 56.127 56.287 -0.536 0.000 1.026 238 K CB 0.143 32.078 32.500 -0.942 0.000 0.866 238 K HN 0.508 nan 8.250 nan 0.000 0.530 239 F N 0.463 120.365 119.950 -0.081 0.000 2.575 239 F HA 0.330 4.846 4.527 -0.017 0.000 0.330 239 F C 1.552 177.319 175.800 -0.055 0.000 1.056 239 F CA -1.236 56.717 58.000 -0.078 0.000 0.964 239 F CB 1.463 40.396 39.000 -0.112 0.000 1.258 239 F HN -0.381 nan 8.300 nan 0.000 0.484 240 K N 0.493 120.992 120.400 0.166 0.000 2.097 240 K HA 0.108 4.418 4.320 -0.016 0.000 0.205 240 K C -0.240 176.400 176.600 0.066 0.000 1.050 240 K CA 1.162 57.497 56.287 0.079 0.000 0.938 240 K CB 0.238 32.768 32.500 0.049 0.000 0.718 240 K HN 0.372 nan 8.250 nan 0.000 0.442 241 L N 0.738 122.009 121.223 0.079 0.000 2.565 241 L HA 0.290 4.621 4.340 -0.016 0.000 0.261 241 L C -1.937 174.978 176.870 0.075 0.000 0.932 241 L CA -0.936 53.936 54.840 0.054 0.000 0.878 241 L CB 2.147 44.211 42.059 0.009 0.000 1.333 241 L HN -0.065 nan 8.230 nan 0.000 0.409 242 L N 4.897 126.175 121.223 0.091 0.000 2.319 242 L HA 0.578 4.908 4.340 -0.016 0.000 0.281 242 L C -1.336 175.556 176.870 0.037 0.000 1.005 242 L CA -0.010 54.893 54.840 0.106 0.000 0.828 242 L CB 1.330 43.477 42.059 0.147 0.000 1.227 242 L HN 0.409 nan 8.230 nan 0.000 0.415 243 L N 5.598 126.819 121.223 -0.003 0.000 2.294 243 L HA 0.483 4.813 4.340 -0.016 0.000 0.283 243 L C -0.185 176.682 176.870 -0.006 0.000 1.015 243 L CA -0.475 54.359 54.840 -0.009 0.000 0.831 243 L CB 0.929 42.960 42.059 -0.047 0.000 1.217 243 L HN 0.567 nan 8.230 nan 0.000 0.420 244 N N 3.511 122.229 118.700 0.030 0.000 2.415 244 N HA 0.075 4.806 4.740 -0.016 0.000 0.250 244 N C 0.601 176.152 175.510 0.067 0.000 1.127 244 N CA 0.006 53.085 53.050 0.049 0.000 0.945 244 N CB 1.908 40.447 38.487 0.088 0.000 1.196 244 N HN 0.484 nan 8.380 nan 0.000 0.499 245 V N -0.393 119.532 119.914 0.019 0.000 3.177 245 V HA 0.494 4.604 4.120 -0.016 0.000 0.342 245 V C 0.905 177.092 176.094 0.156 0.000 1.379 245 V CA -0.419 61.938 62.300 0.095 0.000 1.191 245 V CB 0.168 31.906 31.823 -0.141 0.000 1.167 245 V HN 0.392 nan 8.190 nan 0.000 0.471 246 G N 0.888 109.705 108.800 0.029 0.000 3.016 246 G HA2 0.693 4.643 3.960 -0.016 0.000 0.270 246 G HA3 0.693 4.643 3.960 -0.016 0.000 0.270 246 G C -3.104 171.878 174.900 0.137 0.000 1.352 246 G CA -1.898 43.187 45.100 -0.025 0.000 1.060 246 G HN 0.238 nan 8.290 nan 0.000 0.538 247 P HA 0.161 nan 4.420 nan 0.000 0.276 247 P C 0.234 177.581 177.300 0.077 0.000 1.230 247 P CA -0.351 62.770 63.100 0.035 0.000 0.776 247 P CB 1.027 32.732 31.700 0.008 0.000 0.888 248 F N 2.923 122.927 119.950 0.089 0.000 2.154 248 F HA -0.217 4.302 4.527 -0.014 0.000 0.301 248 F C 2.040 177.851 175.800 0.018 0.000 1.087 248 F CA 1.851 59.898 58.000 0.077 0.000 1.274 248 F CB -1.955 37.094 39.000 0.082 0.000 1.009 248 F HN 0.464 nan 8.300 nan 0.000 0.485 249 N N -0.299 118.503 118.700 0.170 0.000 2.585 249 N HA -0.136 4.594 4.740 -0.016 0.000 0.188 249 N C 1.367 176.872 175.510 -0.008 0.000 1.102 249 N CA 0.937 54.022 53.050 0.058 0.000 0.920 249 N CB -0.290 38.201 38.487 0.006 0.000 0.963 249 N HN 0.340 nan 8.380 nan 0.000 0.447 250 L N -0.711 120.499 121.223 -0.021 0.000 2.600 250 L HA 0.096 4.427 4.340 -0.016 0.000 0.213 250 L C 2.233 179.081 176.870 -0.036 0.000 1.045 250 L CA 0.805 55.584 54.840 -0.103 0.000 0.863 250 L CB -0.247 41.648 42.059 -0.274 0.000 1.189 250 L HN 0.340 nan 8.230 nan 0.000 0.484 251 T N -3.774 110.817 114.554 0.061 0.000 2.985 251 T HA -0.064 4.276 4.350 -0.016 0.000 0.266 251 T C 1.073 175.787 174.700 0.023 0.000 1.076 251 T CA 1.119 63.263 62.100 0.073 0.000 1.135 251 T CB -0.321 68.721 68.868 0.290 0.000 0.890 251 T HN 0.293 nan 8.240 nan 0.000 0.480 252 T N 0.370 114.985 114.554 0.102 0.000 3.658 252 T HA 0.453 4.793 4.350 -0.016 0.000 0.245 252 T C -3.123 171.572 174.700 -0.010 0.000 1.292 252 T CA -1.521 60.581 62.100 0.004 0.000 1.598 252 T CB 1.301 70.149 68.868 -0.033 0.000 0.861 252 T HN 0.136 nan 8.240 nan 0.000 0.663 253 P HA 0.473 nan 4.420 nan 0.000 0.276 253 P C -0.876 176.407 177.300 -0.028 0.000 1.244 253 P CA -0.388 62.703 63.100 -0.013 0.000 0.801 253 P CB 0.991 32.681 31.700 -0.017 0.000 1.006 254 Q N 0.523 120.312 119.800 -0.017 0.000 2.337 254 Q HA 0.346 4.676 4.340 -0.016 0.000 0.266 254 Q C 1.209 177.200 176.000 -0.016 0.000 1.023 254 Q CA -0.386 55.404 55.803 -0.022 0.000 0.829 254 Q CB 1.579 30.309 28.738 -0.012 0.000 1.306 254 Q HN 0.265 nan 8.270 nan 0.000 0.449 255 R N 0.882 121.368 120.500 -0.024 0.000 2.241 255 R HA -0.044 4.286 4.340 -0.016 0.000 0.224 255 R C 0.375 176.668 176.300 -0.011 0.000 1.101 255 R CA 0.460 56.549 56.100 -0.019 0.000 0.995 255 R CB 0.219 30.504 30.300 -0.025 0.000 0.870 255 R HN 0.272 nan 8.270 nan 0.000 0.463 256 K N 2.056 122.452 120.400 -0.007 0.000 2.320 256 K HA -0.042 4.268 4.320 -0.016 0.000 0.273 256 K C -1.202 175.408 176.600 0.018 0.000 1.146 256 K CA 0.691 56.981 56.287 0.005 0.000 1.144 256 K CB 0.124 32.632 32.500 0.013 0.000 0.878 256 K HN -0.128 nan 8.250 nan 0.000 0.458 257 V N 3.783 123.706 119.914 0.015 0.000 2.443 257 V HA 0.095 4.206 4.120 -0.016 0.000 0.272 257 V C -0.234 175.873 176.094 0.022 0.000 1.002 257 V CA -0.788 61.523 62.300 0.018 0.000 0.840 257 V CB 1.300 33.127 31.823 0.007 0.000 1.042 257 V HN 0.705 nan 8.190 nan 0.000 0.446 258 S N 2.671 118.396 115.700 0.041 0.000 2.462 258 S HA 0.606 5.067 4.470 -0.016 0.000 0.294 258 S C -0.438 174.186 174.600 0.040 0.000 1.144 258 S CA -0.288 57.936 58.200 0.040 0.000 1.088 258 S CB 1.298 64.536 63.200 0.063 0.000 1.009 258 S HN 0.751 nan 8.310 nan 0.000 0.484 259 D N 3.103 123.510 120.400 0.013 0.000 3.100 259 D HA 0.207 4.838 4.640 -0.016 0.000 0.350 259 D C 0.881 177.162 176.300 -0.031 0.000 1.310 259 D CA -0.209 53.798 54.000 0.011 0.000 0.741 259 D CB 0.219 41.032 40.800 0.022 0.000 1.248 259 D HN 0.722 nan 8.370 nan 0.000 0.527 260 E N -0.587 119.545 120.200 -0.113 0.000 2.147 260 E HA -0.219 4.121 4.350 -0.016 0.000 0.199 260 E C 0.803 177.253 176.600 -0.249 0.000 1.005 260 E CA 1.024 57.288 56.400 -0.227 0.000 0.810 260 E CB 0.053 29.519 29.700 -0.390 0.000 0.736 260 E HN 0.531 nan 8.360 nan 0.000 0.460 261 H N -0.971 118.117 119.070 0.030 0.000 2.539 261 H HA 0.142 4.689 4.556 -0.016 0.000 0.267 261 H C 1.164 176.497 175.328 0.009 0.000 0.982 261 H CA 0.806 56.860 56.048 0.010 0.000 1.146 261 H CB 0.595 30.353 29.762 -0.007 0.000 1.382 261 H HN 0.287 nan 8.280 nan 0.000 0.577 262 G N 0.796 109.655 108.800 0.099 0.000 2.246 262 G HA2 -0.322 3.629 3.960 -0.016 0.000 0.273 262 G HA3 -0.322 3.629 3.960 -0.016 0.000 0.273 262 G C 1.213 176.194 174.900 0.134 0.000 1.055 262 G CA 0.431 45.594 45.100 0.105 0.000 0.851 262 G HN 0.492 nan 8.290 nan 0.000 0.500 263 C N -0.620 118.735 119.300 0.092 0.000 2.429 263 C HA 0.016 4.467 4.460 -0.016 0.000 0.277 263 C C 2.966 178.021 174.990 0.108 0.000 1.262 263 C CA 1.422 60.481 59.018 0.069 0.000 1.733 263 C CB -1.026 26.712 27.740 -0.004 0.000 2.010 263 C HN 0.674 nan 8.230 nan 0.000 0.483 264 L N 0.413 121.680 121.223 0.074 0.000 2.027 264 L HA -0.147 4.184 4.340 -0.016 0.000 0.206 264 L C 2.610 179.552 176.870 0.120 0.000 1.074 264 L CA 1.594 56.482 54.840 0.080 0.000 0.745 264 L CB -0.880 41.237 42.059 0.098 0.000 0.898 264 L HN 0.400 nan 8.230 nan 0.000 0.433 265 E N -0.691 119.588 120.200 0.131 0.000 2.153 265 E HA -0.264 4.077 4.350 -0.016 0.000 0.194 265 E C 1.946 178.638 176.600 0.154 0.000 0.988 265 E CA 1.315 57.790 56.400 0.126 0.000 0.811 265 E CB -0.155 29.608 29.700 0.106 0.000 0.746 265 E HN 0.481 nan 8.360 nan 0.000 0.466 266 W N 1.070 122.376 121.300 0.011 0.000 2.381 266 W HA -0.131 4.517 4.660 -0.020 0.000 0.301 266 W C 1.698 178.257 176.519 0.067 0.000 1.205 266 W CA 1.159 58.525 57.345 0.036 0.000 1.285 266 W CB -0.131 29.329 29.460 -0.001 0.000 1.133 266 W HN -0.023 nan 8.180 nan 0.000 0.521 267 L N 0.314 121.623 121.223 0.143 0.000 2.201 267 L HA -0.208 4.123 4.340 -0.016 0.000 0.212 267 L C 1.957 178.757 176.870 -0.117 0.000 1.105 267 L CA 1.280 56.006 54.840 -0.189 0.000 0.775 267 L CB -0.758 40.865 42.059 -0.727 0.000 0.913 267 L HN -0.091 nan 8.230 nan 0.000 0.440 268 D N 0.038 120.472 120.400 0.057 0.000 2.218 268 D HA -0.201 4.429 4.640 -0.016 0.000 0.204 268 D C 1.954 178.265 176.300 0.019 0.000 0.976 268 D CA 1.020 55.114 54.000 0.156 0.000 0.853 268 D CB -0.044 40.837 40.800 0.135 0.000 0.939 268 D HN 0.582 nan 8.370 nan 0.000 0.481 269 Q N 0.125 119.870 119.800 -0.091 0.000 2.373 269 Q HA 0.003 4.334 4.340 -0.016 0.000 0.206 269 Q C -0.321 175.409 176.000 -0.451 0.000 0.942 269 Q CA 0.284 55.932 55.803 -0.259 0.000 0.953 269 Q CB -0.020 28.496 28.738 -0.370 0.000 1.022 269 Q HN 0.252 nan 8.270 nan 0.000 0.502 270 H N 0.751 119.676 119.070 -0.242 0.000 2.731 270 H HA 0.238 4.785 4.556 -0.015 0.000 0.368 270 H C -0.564 174.721 175.328 -0.073 0.000 1.168 270 H CA -0.882 55.044 56.048 -0.203 0.000 1.181 270 H CB 1.333 30.930 29.762 -0.275 0.000 1.743 270 H HN 0.307 nan 8.280 nan 0.000 0.547 271 E N 0.566 120.804 120.200 0.064 0.000 2.376 271 E HA 0.126 4.466 4.350 -0.016 0.000 0.254 271 E C -0.631 176.023 176.600 0.090 0.000 1.213 271 E CA -0.727 55.707 56.400 0.057 0.000 0.945 271 E CB 0.613 30.335 29.700 0.037 0.000 1.057 271 E HN 0.513 nan 8.360 nan 0.000 0.479 272 N N 0.339 119.081 118.700 0.069 0.000 2.458 272 N HA -0.028 4.702 4.740 -0.016 0.000 0.258 272 N C -0.651 174.905 175.510 0.076 0.000 1.219 272 N CA 0.253 53.346 53.050 0.072 0.000 0.902 272 N CB 0.357 38.870 38.487 0.045 0.000 1.076 272 N HN 0.464 nan 8.380 nan 0.000 0.455 273 S N -0.297 115.450 115.700 0.080 0.000 3.549 273 S HA -0.190 4.270 4.470 -0.016 0.000 0.366 273 S C 1.051 175.703 174.600 0.087 0.000 1.012 273 S CA 0.862 59.105 58.200 0.072 0.000 1.141 273 S CB -1.495 61.739 63.200 0.057 0.000 0.910 273 S HN 0.868 nan 8.310 nan 0.000 0.471 274 S N -2.102 113.662 115.700 0.107 0.000 2.539 274 S HA 0.351 4.812 4.470 -0.016 0.000 0.226 274 S C 0.499 175.197 174.600 0.163 0.000 1.054 274 S CA 0.174 58.466 58.200 0.153 0.000 0.910 274 S CB 0.371 63.670 63.200 0.165 0.000 0.818 274 S HN 0.323 nan 8.310 nan 0.000 0.490 275 V N 2.844 122.823 119.914 0.108 0.000 2.509 275 V HA 0.475 4.586 4.120 -0.016 0.000 0.284 275 V C -0.147 176.013 176.094 0.110 0.000 1.047 275 V CA -0.764 61.606 62.300 0.117 0.000 0.952 275 V CB 1.562 33.421 31.823 0.061 0.000 0.988 275 V HN 0.295 nan 8.190 nan 0.000 0.469 276 V N 4.996 125.001 119.914 0.151 0.000 2.383 276 V HA 0.294 4.405 4.120 -0.016 0.000 0.275 276 V C -0.573 175.641 176.094 0.201 0.000 1.036 276 V CA -0.519 61.841 62.300 0.099 0.000 0.889 276 V CB 0.967 32.806 31.823 0.026 0.000 0.985 276 V HN 0.789 nan 8.190 nan 0.000 0.459 277 Y N 6.075 126.404 120.300 0.049 0.000 2.331 277 Y HA 0.724 5.261 4.550 -0.021 0.000 0.338 277 Y C -0.382 175.560 175.900 0.071 0.000 0.992 277 Y CA -0.769 57.355 58.100 0.040 0.000 1.121 277 Y CB 1.245 39.665 38.460 -0.066 0.000 1.184 277 Y HN 0.541 nan 8.280 nan 0.000 0.469 278 I N 5.549 125.748 120.570 -0.619 0.000 2.436 278 I HA 0.444 4.604 4.170 -0.016 0.000 0.289 278 I C -0.741 174.861 176.117 -0.859 0.000 1.010 278 I CA -0.523 60.328 61.300 -0.749 0.000 1.098 278 I CB 1.952 39.441 38.000 -0.852 0.000 1.266 278 I HN 0.560 nan 8.210 nan 0.000 0.434 279 S N 5.051 120.263 115.700 -0.814 0.000 2.584 279 S HA 0.478 4.938 4.470 -0.016 0.000 0.280 279 S C -0.783 173.463 174.600 -0.589 0.000 1.162 279 S CA -0.453 57.421 58.200 -0.543 0.000 0.951 279 S CB 0.598 63.616 63.200 -0.303 0.000 1.108 279 S HN 0.407 nan 8.310 nan 0.000 0.464 280 F N 3.561 123.439 119.950 -0.119 0.000 2.730 280 F HA 0.570 5.084 4.527 -0.022 0.000 0.295 280 F C 1.469 176.791 175.800 -0.797 0.000 1.143 280 F CA 0.452 58.283 58.000 -0.282 0.000 1.367 280 F CB 0.474 39.351 39.000 -0.205 0.000 0.970 280 F HN 1.028 nan 8.300 nan 0.000 0.514 281 G N 0.300 108.815 108.800 -0.474 0.000 2.631 281 G HA2 -0.194 3.756 3.960 -0.016 0.000 0.504 281 G HA3 -0.194 3.756 3.960 -0.016 0.000 0.504 281 G C 0.778 175.690 174.900 0.020 0.000 1.306 281 G CA -0.299 44.578 45.100 -0.371 0.000 0.897 281 G HN 0.334 nan 8.290 nan 0.000 0.520 282 S N -1.329 114.503 115.700 0.220 0.000 2.447 282 S HA 0.096 4.557 4.470 -0.016 0.000 0.233 282 S C 2.055 176.814 174.600 0.265 0.000 1.006 282 S CA 3.046 61.494 58.200 0.413 0.000 0.957 282 S CB -0.093 63.364 63.200 0.430 0.000 0.773 282 S HN 2.182 nan 8.310 nan 0.000 0.507 283 V N -2.483 117.529 119.914 0.164 0.000 3.141 283 V HA 0.402 4.512 4.120 -0.016 0.000 0.225 283 V C 0.829 176.920 176.094 -0.005 0.000 1.352 283 V CA -0.281 62.076 62.300 0.096 0.000 1.316 283 V CB -0.632 31.266 31.823 0.126 0.000 1.126 283 V HN 0.217 nan 8.190 nan 0.000 0.493 284 V N 3.694 123.587 119.914 -0.036 0.000 2.872 284 V HA 0.247 4.357 4.120 -0.016 0.000 0.302 284 V C 0.708 176.639 176.094 -0.272 0.000 1.166 284 V CA 1.799 63.963 62.300 -0.227 0.000 1.298 284 V CB 0.132 31.654 31.823 -0.503 0.000 0.894 284 V HN 0.926 nan 8.190 nan 0.000 0.509 285 T N 2.962 117.321 114.554 -0.325 0.000 3.008 285 T HA 0.506 4.846 4.350 -0.016 0.000 0.328 285 T C -2.357 172.189 174.700 -0.257 0.000 1.020 285 T CA -1.664 60.270 62.100 -0.276 0.000 1.043 285 T CB 1.359 70.095 68.868 -0.220 0.000 1.010 285 T HN 0.482 nan 8.240 nan 0.000 0.466 286 P HA 0.176 nan 4.420 nan 0.000 0.267 286 P C -2.281 174.985 177.300 -0.055 0.000 1.201 286 P CA -0.806 62.220 63.100 -0.123 0.000 0.775 286 P CB -0.113 31.517 31.700 -0.116 0.000 0.854 287 P HA 0.051 nan 4.420 nan 0.000 0.269 287 P C -2.104 175.123 177.300 -0.121 0.000 1.209 287 P CA -1.262 61.784 63.100 -0.090 0.000 0.776 287 P CB -0.020 31.600 31.700 -0.135 0.000 0.876 288 P HA -0.242 nan 4.420 nan 0.000 0.217 288 P C 1.619 178.940 177.300 0.035 0.000 1.158 288 P CA 1.873 65.001 63.100 0.045 0.000 0.887 288 P CB -0.620 31.132 31.700 0.085 0.000 0.792 289 H N -0.950 118.144 119.070 0.040 0.000 2.456 289 H HA 0.001 4.547 4.556 -0.016 0.000 0.296 289 H C 1.551 176.900 175.328 0.035 0.000 1.079 289 H CA 1.197 57.264 56.048 0.031 0.000 1.322 289 H CB -0.726 29.049 29.762 0.022 0.000 1.388 289 H HN 0.249 nan 8.280 nan 0.000 0.538 290 E N 0.706 120.672 120.200 -0.389 0.000 2.086 290 E HA 0.034 4.375 4.350 -0.016 0.000 0.190 290 E C 2.601 179.184 176.600 -0.027 0.000 0.975 290 E CA 0.281 56.559 56.400 -0.205 0.000 0.813 290 E CB 0.257 29.792 29.700 -0.275 0.000 0.768 290 E HN 0.344 nan 8.360 nan 0.000 0.457 291 L N 0.862 122.106 121.223 0.035 0.000 2.012 291 L HA -0.215 4.115 4.340 -0.016 0.000 0.210 291 L C 2.949 179.883 176.870 0.106 0.000 1.073 291 L CA 1.821 56.780 54.840 0.198 0.000 0.748 291 L CB -0.899 41.293 42.059 0.222 0.000 0.891 291 L HN 0.344 nan 8.230 nan 0.000 0.431 292 T N -2.643 111.929 114.554 0.030 0.000 2.867 292 T HA -0.086 4.254 4.350 -0.016 0.000 0.268 292 T C 1.890 176.592 174.700 0.002 0.000 1.057 292 T CA 0.920 63.014 62.100 -0.011 0.000 1.136 292 T CB -0.209 68.667 68.868 0.014 0.000 0.874 292 T HN 0.305 nan 8.240 nan 0.000 0.466 293 A N 1.268 124.102 122.820 0.023 0.000 1.930 293 A HA 0.191 4.502 4.320 -0.016 0.000 0.217 293 A C 2.306 179.892 177.584 0.003 0.000 1.175 293 A CA 1.518 53.569 52.037 0.023 0.000 0.627 293 A CB -0.798 18.220 19.000 0.030 0.000 0.815 293 A HN 0.509 nan 8.150 nan 0.000 0.443 294 L N -0.511 120.704 121.223 -0.013 0.000 2.095 294 L HA 0.132 4.463 4.340 -0.016 0.000 0.204 294 L C 2.602 179.422 176.870 -0.084 0.000 1.080 294 L CA 1.944 56.733 54.840 -0.085 0.000 0.759 294 L CB -0.926 41.025 42.059 -0.179 0.000 0.914 294 L HN 0.308 nan 8.230 nan 0.000 0.439 295 A N -0.337 122.457 122.820 -0.044 0.000 1.851 295 A HA -0.252 4.059 4.320 -0.016 0.000 0.216 295 A C 2.148 179.762 177.584 0.048 0.000 1.195 295 A CA 2.015 53.934 52.037 -0.198 0.000 0.622 295 A CB -0.809 17.758 19.000 -0.722 0.000 0.831 295 A HN 0.605 nan 8.150 nan 0.000 0.444 296 E N -0.100 120.120 120.200 0.033 0.000 2.204 296 E HA -0.105 4.235 4.350 -0.016 0.000 0.195 296 E C 2.179 178.838 176.600 0.099 0.000 0.990 296 E CA 1.162 57.620 56.400 0.098 0.000 0.821 296 E CB -0.133 29.606 29.700 0.064 0.000 0.750 296 E HN 0.590 nan 8.360 nan 0.000 0.477 297 S N 0.712 116.450 115.700 0.064 0.000 2.395 297 S HA -0.013 4.447 4.470 -0.016 0.000 0.225 297 S C 1.970 176.629 174.600 0.099 0.000 1.027 297 S CA 0.381 58.622 58.200 0.068 0.000 0.965 297 S CB 0.004 63.227 63.200 0.039 0.000 0.812 297 S HN 0.162 nan 8.310 nan 0.000 0.482 298 L N 1.670 122.939 121.223 0.077 0.000 1.961 298 L HA -0.134 4.197 4.340 -0.016 0.000 0.210 298 L C 2.051 179.049 176.870 0.214 0.000 1.072 298 L CA 1.423 56.315 54.840 0.087 0.000 0.749 298 L CB -0.690 41.254 42.059 -0.192 0.000 0.889 298 L HN 0.457 nan 8.230 nan 0.000 0.432 299 E N -0.043 120.323 120.200 0.276 0.000 2.352 299 E HA -0.140 4.200 4.350 -0.016 0.000 0.197 299 E C 0.965 177.661 176.600 0.160 0.000 1.224 299 E CA 0.263 56.811 56.400 0.248 0.000 1.118 299 E CB 0.059 29.927 29.700 0.280 0.000 1.198 299 E HN 0.558 nan 8.360 nan 0.000 0.454 300 E N -0.783 119.492 120.200 0.126 0.000 2.583 300 E HA 0.085 4.425 4.350 -0.016 0.000 0.204 300 E C 0.883 177.499 176.600 0.027 0.000 0.860 300 E CA 0.035 56.480 56.400 0.075 0.000 1.473 300 E CB 0.100 29.845 29.700 0.076 0.000 1.469 300 E HN 0.344 nan 8.360 nan 0.000 0.788 301 C N 0.628 119.939 119.300 0.018 0.000 2.696 301 C HA 0.347 4.798 4.460 -0.016 0.000 0.264 301 C C 1.608 176.437 174.990 -0.268 0.000 1.288 301 C CA 0.687 59.627 59.018 -0.130 0.000 1.717 301 C CB -0.499 27.189 27.740 -0.086 0.000 1.893 301 C HN 0.772 nan 8.230 nan 0.000 0.577 302 G N 0.518 109.283 108.800 -0.057 0.000 2.166 302 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.260 302 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.260 302 G C 0.028 174.954 174.900 0.043 0.000 0.986 302 G CA -0.178 44.917 45.100 -0.008 0.000 0.683 302 G HN 0.528 nan 8.290 nan 0.000 0.527 303 F N 1.069 121.130 119.950 0.184 0.000 2.484 303 F HA 0.394 4.917 4.527 -0.006 0.000 0.360 303 F C -1.164 174.820 175.800 0.306 0.000 1.101 303 F CA -1.766 56.356 58.000 0.202 0.000 1.251 303 F CB 0.756 39.859 39.000 0.173 0.000 1.132 303 F HN -0.080 nan 8.300 nan 0.000 0.570 304 P HA 0.188 nan 4.420 nan 0.000 0.272 304 P C -1.179 176.390 177.300 0.449 0.000 1.223 304 P CA -0.038 63.293 63.100 0.385 0.000 0.784 304 P CB 0.539 32.391 31.700 0.253 0.000 0.923 305 F N -0.453 119.675 119.950 0.296 0.000 2.693 305 F HA 0.700 5.217 4.527 -0.017 0.000 0.309 305 F C -1.869 173.947 175.800 0.026 0.000 1.129 305 F CA -1.221 56.882 58.000 0.172 0.000 0.948 305 F CB 0.985 40.085 39.000 0.166 0.000 1.315 305 F HN 0.032 nan 8.300 nan 0.000 0.447 306 I N 2.545 123.279 120.570 0.273 0.000 2.447 306 I HA 0.210 4.370 4.170 -0.016 0.000 0.287 306 I C -1.849 174.526 176.117 0.430 0.000 1.023 306 I CA -0.400 60.985 61.300 0.141 0.000 1.083 306 I CB 1.828 39.881 38.000 0.088 0.000 1.245 306 I HN 0.681 nan 8.210 nan 0.000 0.434 307 W N 6.930 128.364 121.300 0.225 0.000 2.362 307 W HA 0.370 5.027 4.660 -0.006 0.000 0.316 307 W C -0.224 176.365 176.519 0.118 0.000 1.024 307 W CA -1.355 56.086 57.345 0.161 0.000 1.270 307 W CB 1.764 31.383 29.460 0.266 0.000 1.273 307 W HN 0.359 nan 8.180 nan 0.000 0.424 308 S N 6.832 122.783 115.700 0.420 0.000 2.423 308 S HA 0.261 4.722 4.470 -0.016 0.000 0.302 308 S C -0.806 174.015 174.600 0.369 0.000 1.143 308 S CA -0.218 58.142 58.200 0.267 0.000 1.080 308 S CB -0.563 62.686 63.200 0.082 0.000 1.081 308 S HN 0.272 nan 8.310 nan 0.000 0.522 309 F N 4.769 124.749 119.950 0.050 0.000 2.420 309 F HA 0.623 5.139 4.527 -0.018 0.000 0.342 309 F C 0.187 176.006 175.800 0.032 0.000 1.113 309 F CA -1.093 56.863 58.000 -0.074 0.000 1.059 309 F CB 1.066 39.796 39.000 -0.451 0.000 1.128 309 F HN 0.416 nan 8.300 nan 0.000 0.475 310 R N 3.533 123.771 120.500 -0.437 0.000 2.207 310 R HA 0.644 4.974 4.340 -0.016 0.000 0.334 310 R C -0.016 176.072 176.300 -0.354 0.000 1.013 310 R CA 0.413 56.376 56.100 -0.229 0.000 0.858 310 R CB 0.615 30.824 30.300 -0.152 0.000 1.094 310 R HN 0.997 nan 8.270 nan 0.000 0.457 311 G N 2.356 111.120 108.800 -0.060 0.000 2.409 311 G HA2 -0.177 3.773 3.960 -0.016 0.000 0.421 311 G HA3 -0.177 3.773 3.960 -0.016 0.000 0.421 311 G C -1.515 173.497 174.900 0.186 0.000 1.259 311 G CA -0.699 44.416 45.100 0.025 0.000 1.011 311 G HN 0.523 nan 8.290 nan 0.000 0.497 312 D N 1.732 122.234 120.400 0.170 0.000 2.365 312 D HA 0.409 5.039 4.640 -0.016 0.000 0.237 312 D C -0.439 175.942 176.300 0.135 0.000 1.190 312 D CA -1.470 52.608 54.000 0.131 0.000 0.867 312 D CB 1.627 42.469 40.800 0.069 0.000 1.050 312 D HN 0.080 nan 8.370 nan 0.000 0.491 313 P HA -0.191 nan 4.420 nan 0.000 0.217 313 P C 1.122 178.308 177.300 -0.189 0.000 1.150 313 P CA 1.182 64.083 63.100 -0.332 0.000 0.832 313 P CB 0.118 31.552 31.700 -0.443 0.000 0.787 314 K N -0.583 119.767 120.400 -0.082 0.000 2.442 314 K HA -0.079 4.231 4.320 -0.016 0.000 0.198 314 K C 1.436 178.023 176.600 -0.022 0.000 1.042 314 K CA 1.063 57.325 56.287 -0.041 0.000 0.958 314 K CB -0.208 32.281 32.500 -0.019 0.000 0.766 314 K HN 0.053 nan 8.250 nan 0.000 0.474 315 E N 1.210 121.405 120.200 -0.009 0.000 2.330 315 E HA 0.061 4.402 4.350 -0.016 0.000 0.200 315 E C 1.266 177.879 176.600 0.023 0.000 0.922 315 E CA 0.627 57.035 56.400 0.014 0.000 0.935 315 E CB 0.389 30.107 29.700 0.031 0.000 0.917 315 E HN 0.361 nan 8.360 nan 0.000 0.491 316 K N 0.215 120.640 120.400 0.040 0.000 2.352 316 K HA 0.248 4.559 4.320 -0.016 0.000 0.194 316 K C 0.819 177.410 176.600 -0.015 0.000 1.038 316 K CA 0.154 56.494 56.287 0.088 0.000 1.023 316 K CB 0.858 33.550 32.500 0.319 0.000 0.840 316 K HN -0.036 nan 8.250 nan 0.000 0.519 317 L N 1.556 122.679 121.223 -0.167 0.000 2.332 317 L HA 0.386 4.717 4.340 -0.016 0.000 0.269 317 L C -2.329 174.460 176.870 -0.136 0.000 1.016 317 L CA -2.618 52.057 54.840 -0.275 0.000 0.809 317 L CB 0.735 42.474 42.059 -0.534 0.000 1.280 317 L HN -0.250 nan 8.230 nan 0.000 0.447 318 P HA -0.043 nan 4.420 nan 0.000 0.266 318 P C -1.020 176.310 177.300 0.049 0.000 1.193 318 P CA -0.084 63.005 63.100 -0.018 0.000 0.770 318 P CB 0.234 31.932 31.700 -0.004 0.000 0.836 319 K N 2.097 122.526 120.400 0.048 0.000 2.447 319 K HA 0.218 4.528 4.320 -0.016 0.000 0.281 319 K C 1.531 178.180 176.600 0.081 0.000 1.031 319 K CA 1.019 57.338 56.287 0.053 0.000 1.019 319 K CB -0.617 31.905 32.500 0.038 0.000 0.918 319 K HN 0.859 nan 8.250 nan 0.000 0.476 320 G N 2.824 111.669 108.800 0.076 0.000 2.179 320 G HA2 -0.347 3.603 3.960 -0.016 0.000 0.260 320 G HA3 -0.347 3.603 3.960 -0.016 0.000 0.260 320 G C 0.763 175.725 174.900 0.104 0.000 0.977 320 G CA 0.318 45.461 45.100 0.072 0.000 0.641 320 G HN 0.582 nan 8.290 nan 0.000 0.533 321 F N 1.395 121.342 119.950 -0.006 0.000 2.095 321 F HA -0.015 4.502 4.527 -0.018 0.000 0.298 321 F C 2.479 178.289 175.800 0.017 0.000 1.104 321 F CA 2.576 60.582 58.000 0.009 0.000 1.232 321 F CB -0.388 38.597 39.000 -0.026 0.000 0.987 321 F HN 0.178 nan 8.300 nan 0.000 0.475 322 L N 0.391 121.598 121.223 -0.026 0.000 1.989 322 L HA -0.213 4.117 4.340 -0.016 0.000 0.211 322 L C 2.255 179.041 176.870 -0.141 0.000 1.071 322 L CA 2.047 56.810 54.840 -0.129 0.000 0.749 322 L CB -1.570 40.458 42.059 -0.051 0.000 0.890 322 L HN 0.024 nan 8.230 nan 0.000 0.431 323 E N -0.387 119.770 120.200 -0.073 0.000 2.106 323 E HA -0.150 4.190 4.350 -0.016 0.000 0.192 323 E C 2.362 178.924 176.600 -0.063 0.000 0.984 323 E CA 0.781 57.148 56.400 -0.054 0.000 0.806 323 E CB -0.295 29.392 29.700 -0.021 0.000 0.750 323 E HN 0.308 nan 8.360 nan 0.000 0.458 324 R N 0.286 120.743 120.500 -0.072 0.000 2.148 324 R HA -0.047 4.283 4.340 -0.016 0.000 0.227 324 R C 1.022 177.266 176.300 -0.093 0.000 1.103 324 R CA 1.669 57.736 56.100 -0.055 0.000 0.983 324 R CB 0.067 30.360 30.300 -0.011 0.000 0.874 324 R HN 0.311 nan 8.270 nan 0.000 0.451 325 T N -2.496 111.935 114.554 -0.203 0.000 3.182 325 T HA 0.133 4.474 4.350 -0.016 0.000 0.277 325 T C 0.989 175.591 174.700 -0.163 0.000 1.013 325 T CA -0.468 61.524 62.100 -0.181 0.000 0.900 325 T CB 0.378 69.066 68.868 -0.300 0.000 1.098 325 T HN 0.302 nan 8.240 nan 0.000 0.543 326 K N 0.594 120.921 120.400 -0.122 0.000 2.281 326 K HA -0.105 4.206 4.320 -0.016 0.000 0.203 326 K C 1.871 178.454 176.600 -0.029 0.000 1.046 326 K CA 1.564 57.796 56.287 -0.091 0.000 0.938 326 K CB -0.420 32.046 32.500 -0.057 0.000 0.737 326 K HN 0.262 nan 8.250 nan 0.000 0.458 327 T N -0.340 114.219 114.554 0.009 0.000 2.990 327 T HA 0.116 4.456 4.350 -0.016 0.000 0.249 327 T C 1.454 176.250 174.700 0.160 0.000 1.039 327 T CA 0.169 62.324 62.100 0.093 0.000 1.036 327 T CB 0.137 69.041 68.868 0.059 0.000 0.994 327 T HN 0.192 nan 8.240 nan 0.000 0.489 328 K N 0.420 120.862 120.400 0.071 0.000 2.243 328 K HA 0.332 4.642 4.320 -0.016 0.000 0.201 328 K C 0.809 177.363 176.600 -0.077 0.000 1.051 328 K CA 0.559 56.905 56.287 0.098 0.000 0.970 328 K CB 0.136 32.708 32.500 0.121 0.000 0.755 328 K HN 0.384 nan 8.250 nan 0.000 0.465 329 G N -0.749 107.754 108.800 -0.495 0.000 2.608 329 G HA2 0.435 4.385 3.960 -0.016 0.000 0.291 329 G HA3 0.435 4.385 3.960 -0.016 0.000 0.291 329 G C -1.680 172.620 174.900 -0.999 0.000 1.425 329 G CA -0.868 43.482 45.100 -1.249 0.000 0.787 329 G HN -0.011 nan 8.290 nan 0.000 0.484 330 K N -0.184 119.585 120.400 -1.051 0.000 2.316 330 K HA 0.640 4.950 4.320 -0.016 0.000 0.251 330 K C -1.021 175.419 176.600 -0.266 0.000 0.934 330 K CA -0.662 55.221 56.287 -0.674 0.000 0.802 330 K CB 2.782 34.761 32.500 -0.869 0.000 1.171 330 K HN 0.298 nan 8.250 nan 0.000 0.426 331 I N 3.452 123.917 120.570 -0.174 0.000 2.411 331 I HA 0.236 4.397 4.170 -0.016 0.000 0.284 331 I C -0.432 175.595 176.117 -0.150 0.000 1.012 331 I CA -1.060 60.201 61.300 -0.064 0.000 1.119 331 I CB 1.588 39.526 38.000 -0.104 0.000 1.261 331 I HN 0.315 nan 8.210 nan 0.000 0.448 332 V N 2.490 122.355 119.914 -0.082 0.000 2.919 332 V HA 0.714 4.824 4.120 -0.016 0.000 0.316 332 V C 0.744 176.870 176.094 0.053 0.000 1.077 332 V CA -0.503 61.708 62.300 -0.148 0.000 0.977 332 V CB 1.676 33.421 31.823 -0.129 0.000 1.039 332 V HN 0.729 nan 8.190 nan 0.000 0.441 333 A N 1.742 124.622 122.820 0.100 0.000 2.016 333 A HA 0.219 4.529 4.320 -0.016 0.000 0.217 333 A C 0.582 178.415 177.584 0.416 0.000 1.162 333 A CA 0.823 53.000 52.037 0.232 0.000 0.662 333 A CB -0.081 19.046 19.000 0.212 0.000 0.812 333 A HN 1.020 nan 8.150 nan 0.000 0.450 334 W N -2.346 119.039 121.300 0.141 0.000 3.363 334 W HA 0.506 5.159 4.660 -0.012 0.000 0.306 334 W C -1.694 174.929 176.519 0.173 0.000 1.253 334 W CA -0.242 57.191 57.345 0.146 0.000 1.195 334 W CB 1.495 31.026 29.460 0.119 0.000 1.366 334 W HN 0.199 nan 8.180 nan 0.000 0.551 335 A N 4.500 127.156 122.820 -0.275 0.000 2.515 335 A HA 0.738 5.049 4.320 -0.016 0.000 0.296 335 A C -2.626 174.817 177.584 -0.236 0.000 1.094 335 A CA -1.107 50.853 52.037 -0.129 0.000 0.718 335 A CB 2.079 21.054 19.000 -0.041 0.000 1.307 335 A HN 0.224 nan 8.150 nan 0.000 0.408 336 P HA 0.076 nan 4.420 nan 0.000 0.230 336 P C 0.299 177.468 177.300 -0.218 0.000 1.791 336 P CA 0.108 63.143 63.100 -0.109 0.000 1.020 336 P CB 0.582 32.253 31.700 -0.048 0.000 1.977 337 Q N 1.718 121.346 119.800 -0.286 0.000 2.096 337 Q HA -0.192 4.138 4.340 -0.016 0.000 0.208 337 Q C 1.843 177.650 176.000 -0.322 0.000 0.993 337 Q CA 2.785 58.355 55.803 -0.388 0.000 0.862 337 Q CB -0.381 28.210 28.738 -0.245 0.000 0.915 337 Q HN 0.263 nan 8.270 nan 0.000 0.416 338 V N -1.505 118.302 119.914 -0.177 0.000 2.287 338 V HA -0.241 3.870 4.120 -0.016 0.000 0.248 338 V C 1.799 177.814 176.094 -0.131 0.000 1.053 338 V CA 2.256 64.479 62.300 -0.129 0.000 1.027 338 V CB -0.807 30.982 31.823 -0.058 0.000 0.646 338 V HN 0.241 nan 8.190 nan 0.000 0.447 339 E N 0.372 120.502 120.200 -0.116 0.000 2.107 339 E HA -0.012 4.328 4.350 -0.016 0.000 0.191 339 E C 2.129 178.668 176.600 -0.102 0.000 0.982 339 E CA 1.321 57.674 56.400 -0.077 0.000 0.809 339 E CB -0.330 29.345 29.700 -0.042 0.000 0.756 339 E HN 0.594 nan 8.360 nan 0.000 0.459 340 I N 0.433 120.866 120.570 -0.229 0.000 2.127 340 I HA -0.274 3.887 4.170 -0.016 0.000 0.241 340 I C 2.213 178.162 176.117 -0.280 0.000 1.075 340 I CA 1.327 62.430 61.300 -0.328 0.000 1.334 340 I CB -1.083 36.473 38.000 -0.739 0.000 1.040 340 I HN 0.184 nan 8.210 nan 0.000 0.405 341 L N 0.192 121.202 121.223 -0.355 0.000 2.191 341 L HA -0.186 4.145 4.340 -0.016 0.000 0.212 341 L C 2.243 179.052 176.870 -0.102 0.000 1.103 341 L CA 1.232 55.917 54.840 -0.257 0.000 0.769 341 L CB -0.454 41.422 42.059 -0.304 0.000 0.908 341 L HN 0.244 nan 8.230 nan 0.000 0.438 342 K N -1.727 118.631 120.400 -0.070 0.000 2.426 342 K HA 0.002 4.313 4.320 -0.016 0.000 0.193 342 K C 0.558 177.154 176.600 -0.005 0.000 1.028 342 K CA -0.126 56.146 56.287 -0.024 0.000 1.047 342 K CB 0.078 32.566 32.500 -0.019 0.000 0.821 342 K HN 0.179 nan 8.250 nan 0.000 0.513 343 H N 0.992 120.018 119.070 -0.074 0.000 2.767 343 H HA 0.015 4.560 4.556 -0.018 0.000 0.316 343 H C 0.907 176.217 175.328 -0.030 0.000 1.059 343 H CA 0.146 56.165 56.048 -0.049 0.000 1.461 343 H CB 1.240 30.970 29.762 -0.053 0.000 1.475 343 H HN 0.091 nan 8.280 nan 0.000 0.531 344 S N 2.308 117.978 115.700 -0.051 0.000 2.465 344 S HA -0.136 4.325 4.470 -0.016 0.000 0.241 344 S C 1.788 176.495 174.600 0.179 0.000 1.000 344 S CA 1.087 59.311 58.200 0.040 0.000 0.964 344 S CB 0.035 63.199 63.200 -0.061 0.000 0.763 344 S HN 0.472 nan 8.310 nan 0.000 0.512 345 S N 0.642 116.606 115.700 0.440 0.000 2.527 345 S HA 0.204 4.664 4.470 -0.016 0.000 0.222 345 S C 0.510 175.181 174.600 0.119 0.000 0.985 345 S CA -0.027 58.310 58.200 0.229 0.000 0.921 345 S CB -0.103 63.192 63.200 0.159 0.000 0.772 345 S HN 0.389 nan 8.310 nan 0.000 0.529 346 V N 1.971 121.952 119.914 0.112 0.000 2.455 346 V HA 0.359 4.469 4.120 -0.016 0.000 0.273 346 V C 1.376 177.509 176.094 0.065 0.000 1.045 346 V CA -0.006 62.334 62.300 0.067 0.000 0.976 346 V CB 1.010 32.853 31.823 0.032 0.000 0.993 346 V HN 0.395 nan 8.190 nan 0.000 0.475 347 G N 3.581 112.414 108.800 0.055 0.000 2.796 347 G HA2 0.326 4.277 3.960 -0.016 0.000 0.210 347 G HA3 0.326 4.277 3.960 -0.016 0.000 0.210 347 G C 0.077 174.989 174.900 0.019 0.000 1.146 347 G CA 0.434 45.554 45.100 0.033 0.000 0.779 347 G HN 0.563 nan 8.290 nan 0.000 0.535 348 V N -0.450 119.486 119.914 0.036 0.000 3.167 348 V HA 0.647 4.757 4.120 -0.016 0.000 0.293 348 V C -2.269 173.927 176.094 0.170 0.000 1.379 348 V CA -1.047 61.286 62.300 0.055 0.000 1.019 348 V CB 2.404 34.196 31.823 -0.051 0.000 1.115 348 V HN 0.067 nan 8.190 nan 0.000 0.442 349 F N 6.585 126.525 119.950 -0.016 0.000 2.445 349 F HA 0.679 5.196 4.527 -0.017 0.000 0.348 349 F C -0.991 174.754 175.800 -0.091 0.000 1.125 349 F CA -1.594 56.401 58.000 -0.009 0.000 0.983 349 F CB 1.539 40.576 39.000 0.061 0.000 1.198 349 F HN 0.446 nan 8.300 nan 0.000 0.436 350 L N 6.618 127.787 121.223 -0.090 0.000 2.283 350 L HA 0.536 4.867 4.340 -0.016 0.000 0.287 350 L C -0.276 176.215 176.870 -0.631 0.000 1.073 350 L CA 0.560 55.205 54.840 -0.325 0.000 0.822 350 L CB 0.550 42.423 42.059 -0.310 0.000 1.186 350 L HN 0.734 nan 8.230 nan 0.000 0.436 351 T N 2.588 116.749 114.554 -0.655 0.000 2.887 351 T HA 0.377 4.717 4.350 -0.016 0.000 0.292 351 T C 0.632 175.371 174.700 0.065 0.000 1.087 351 T CA -0.179 61.551 62.100 -0.616 0.000 1.009 351 T CB 0.738 68.802 68.868 -1.340 0.000 1.203 351 T HN 0.753 nan 8.240 nan 0.000 0.518 352 H N 0.688 119.820 119.070 0.104 0.000 2.539 352 H HA 0.346 4.893 4.556 -0.015 0.000 0.269 352 H C 0.656 176.056 175.328 0.119 0.000 0.980 352 H CA 0.479 56.716 56.048 0.315 0.000 1.152 352 H CB -0.385 29.668 29.762 0.485 0.000 1.407 352 H HN 0.558 nan 8.280 nan 0.000 0.564 353 S N -0.418 115.164 115.700 -0.196 0.000 3.787 353 S HA -0.109 4.351 4.470 -0.016 0.000 0.321 353 S C 0.915 175.331 174.600 -0.307 0.000 1.119 353 S CA 0.450 58.525 58.200 -0.209 0.000 0.918 353 S CB -1.751 61.410 63.200 -0.065 0.000 0.913 353 S HN 1.087 nan 8.310 nan 0.000 0.506 354 G N 0.093 108.475 108.800 -0.697 0.000 2.544 354 G HA2 0.227 4.177 3.960 -0.016 0.000 0.242 354 G HA3 0.227 4.177 3.960 -0.016 0.000 0.242 354 G C 0.662 175.597 174.900 0.058 0.000 1.247 354 G CA 0.074 44.972 45.100 -0.337 0.000 0.840 354 G HN 0.508 nan 8.290 nan 0.000 0.578 355 W N 1.929 123.203 121.300 -0.044 0.000 2.355 355 W HA -0.193 4.454 4.660 -0.022 0.000 0.309 355 W C 1.946 178.496 176.519 0.053 0.000 1.206 355 W CA 1.435 58.791 57.345 0.017 0.000 1.284 355 W CB 0.081 29.536 29.460 -0.008 0.000 1.145 355 W HN 0.754 nan 8.180 nan 0.000 0.502 356 N N 0.106 118.853 118.700 0.079 0.000 2.166 356 N HA -0.182 4.549 4.740 -0.016 0.000 0.186 356 N C 1.808 177.316 175.510 -0.004 0.000 1.019 356 N CA 2.401 55.453 53.050 0.004 0.000 0.856 356 N CB -0.794 37.762 38.487 0.116 0.000 0.993 356 N HN -0.111 nan 8.380 nan 0.000 0.426 357 S N -0.252 115.511 115.700 0.105 0.000 2.402 357 S HA -0.029 4.431 4.470 -0.016 0.000 0.229 357 S C 2.077 176.784 174.600 0.179 0.000 1.021 357 S CA 0.495 58.833 58.200 0.230 0.000 0.974 357 S CB -0.167 63.287 63.200 0.423 0.000 0.800 357 S HN 0.099 nan 8.310 nan 0.000 0.484 358 V N 2.087 121.988 119.914 -0.021 0.000 2.307 358 V HA -0.119 3.992 4.120 -0.016 0.000 0.245 358 V C 2.141 178.097 176.094 -0.230 0.000 1.045 358 V CA 1.454 63.679 62.300 -0.124 0.000 1.024 358 V CB -0.623 31.053 31.823 -0.245 0.000 0.651 358 V HN 0.429 nan 8.190 nan 0.000 0.449 359 L N -0.396 120.570 121.223 -0.428 0.000 2.093 359 L HA -0.167 4.164 4.340 -0.016 0.000 0.208 359 L C 2.535 179.324 176.870 -0.135 0.000 1.085 359 L CA 1.543 56.187 54.840 -0.326 0.000 0.755 359 L CB -0.563 41.250 42.059 -0.410 0.000 0.904 359 L HN 0.402 nan 8.230 nan 0.000 0.435 360 E N -1.018 119.129 120.200 -0.087 0.000 2.150 360 E HA -0.231 4.109 4.350 -0.016 0.000 0.193 360 E C 2.274 178.849 176.600 -0.043 0.000 0.985 360 E CA 1.270 57.637 56.400 -0.055 0.000 0.814 360 E CB -0.192 29.483 29.700 -0.042 0.000 0.752 360 E HN 0.486 nan 8.360 nan 0.000 0.466 361 C N 0.498 119.806 119.300 0.014 0.000 2.457 361 C HA 0.001 4.452 4.460 -0.016 0.000 0.278 361 C C 2.470 177.487 174.990 0.044 0.000 1.309 361 C CA 0.192 59.249 59.018 0.065 0.000 1.735 361 C CB -0.769 27.141 27.740 0.282 0.000 1.992 361 C HN 0.372 nan 8.230 nan 0.000 0.493 362 I N 0.305 120.885 120.570 0.017 0.000 2.226 362 I HA -0.146 4.014 4.170 -0.016 0.000 0.245 362 I C 2.443 178.571 176.117 0.018 0.000 1.100 362 I CA 1.408 62.722 61.300 0.024 0.000 1.374 362 I CB -0.358 37.658 38.000 0.028 0.000 1.057 362 I HN 0.157 nan 8.210 nan 0.000 0.413 363 V N 0.798 120.700 119.914 -0.020 0.000 2.515 363 V HA -0.160 3.950 4.120 -0.016 0.000 0.250 363 V C 2.469 178.595 176.094 0.053 0.000 1.058 363 V CA 2.003 64.297 62.300 -0.009 0.000 1.064 363 V CB -0.993 30.772 31.823 -0.097 0.000 0.675 363 V HN 0.564 nan 8.190 nan 0.000 0.461 364 G N -0.538 108.271 108.800 0.014 0.000 2.448 364 G HA2 0.171 4.121 3.960 -0.016 0.000 0.218 364 G HA3 0.171 4.121 3.960 -0.016 0.000 0.218 364 G C 1.254 176.171 174.900 0.028 0.000 1.135 364 G CA 0.779 45.885 45.100 0.009 0.000 0.784 364 G HN 1.063 nan 8.290 nan 0.000 0.543 365 G N -1.328 107.496 108.800 0.041 0.000 2.212 365 G HA2 -0.130 3.820 3.960 -0.016 0.000 0.255 365 G HA3 -0.130 3.820 3.960 -0.016 0.000 0.255 365 G C -0.111 174.816 174.900 0.045 0.000 1.062 365 G CA 0.085 45.212 45.100 0.045 0.000 0.815 365 G HN 0.793 nan 8.290 nan 0.000 0.497 366 V N 0.790 120.739 119.914 0.058 0.000 2.459 366 V HA 0.525 4.635 4.120 -0.016 0.000 0.295 366 V C -1.627 174.525 176.094 0.097 0.000 1.029 366 V CA -1.816 60.528 62.300 0.074 0.000 0.874 366 V CB 2.081 33.953 31.823 0.082 0.000 0.985 366 V HN 0.140 nan 8.190 nan 0.000 0.438 367 P HA 0.241 nan 4.420 nan 0.000 0.269 367 P C -0.579 176.768 177.300 0.079 0.000 1.215 367 P CA 0.061 63.196 63.100 0.057 0.000 0.780 367 P CB 0.466 32.184 31.700 0.029 0.000 0.898 368 M N 1.671 121.295 119.600 0.039 0.000 2.598 368 M HA 0.489 4.959 4.480 -0.016 0.000 0.317 368 M C -0.399 175.868 176.300 -0.055 0.000 1.179 368 M CA -0.558 54.737 55.300 -0.008 0.000 0.936 368 M CB 1.765 34.334 32.600 -0.051 0.000 1.713 368 M HN 0.135 nan 8.290 nan 0.000 0.460 369 I N 0.737 121.244 120.570 -0.106 0.000 2.418 369 I HA 0.346 4.507 4.170 -0.016 0.000 0.287 369 I C -0.633 175.413 176.117 -0.118 0.000 1.008 369 I CA -0.437 60.808 61.300 -0.090 0.000 1.104 369 I CB 2.049 39.998 38.000 -0.085 0.000 1.264 369 I HN 0.539 nan 8.210 nan 0.000 0.438 370 S N 6.093 121.747 115.700 -0.077 0.000 2.472 370 S HA 0.563 5.023 4.470 -0.016 0.000 0.303 370 S C -0.521 174.061 174.600 -0.030 0.000 1.099 370 S CA -0.596 57.569 58.200 -0.058 0.000 1.077 370 S CB 1.243 64.411 63.200 -0.054 0.000 1.031 370 S HN 0.568 nan 8.310 nan 0.000 0.487 371 R N 4.759 125.266 120.500 0.011 0.000 2.629 371 R HA 0.356 4.686 4.340 -0.016 0.000 0.275 371 R C -3.038 173.152 176.300 -0.183 0.000 1.719 371 R CA -2.140 53.892 56.100 -0.113 0.000 1.472 371 R CB 1.021 31.253 30.300 -0.113 0.000 1.237 371 R HN 0.505 nan 8.270 nan 0.000 0.589 372 P HA 0.078 nan 4.420 nan 0.000 0.269 372 P C -0.097 177.072 177.300 -0.219 0.000 1.209 372 P CA -0.008 63.056 63.100 -0.059 0.000 0.776 372 P CB 0.612 32.296 31.700 -0.027 0.000 0.876 373 F N 1.359 121.358 119.950 0.082 0.000 2.549 373 F HA 0.259 4.777 4.527 -0.015 0.000 0.275 373 F C 1.077 177.047 175.800 0.283 0.000 0.990 373 F CA 0.611 58.714 58.000 0.171 0.000 1.274 373 F CB 0.087 39.249 39.000 0.271 0.000 1.064 373 F HN 0.315 nan 8.300 nan 0.000 0.715 374 F N -2.299 117.816 119.950 0.275 0.000 3.090 374 F HA 0.728 5.249 4.527 -0.011 0.000 0.324 374 F C 0.688 176.572 175.800 0.140 0.000 1.189 374 F CA -1.071 57.027 58.000 0.163 0.000 0.907 374 F CB 0.292 39.370 39.000 0.130 0.000 1.445 374 F HN 0.188 nan 8.300 nan 0.000 0.500 375 G N 1.355 110.338 108.800 0.305 0.000 2.622 375 G HA2 -0.363 3.588 3.960 -0.016 0.000 0.307 375 G HA3 -0.363 3.588 3.960 -0.016 0.000 0.307 375 G C 0.391 175.360 174.900 0.116 0.000 1.226 375 G CA 0.892 46.091 45.100 0.165 0.000 0.997 375 G HN 1.485 nan 8.290 nan 0.000 0.551 376 D N 0.744 121.197 120.400 0.089 0.000 2.339 376 D HA 0.079 4.709 4.640 -0.016 0.000 0.217 376 D C 2.019 178.358 176.300 0.065 0.000 1.050 376 D CA 1.015 55.074 54.000 0.098 0.000 0.856 376 D CB -0.225 40.648 40.800 0.122 0.000 0.922 376 D HN 0.685 nan 8.370 nan 0.000 0.518 377 Q N 0.771 120.568 119.800 -0.005 0.000 2.096 377 Q HA -0.072 4.259 4.340 -0.016 0.000 0.204 377 Q C 2.289 178.319 176.000 0.050 0.000 0.982 377 Q CA 2.040 57.834 55.803 -0.015 0.000 0.850 377 Q CB -0.399 28.289 28.738 -0.084 0.000 0.901 377 Q HN 0.483 nan 8.270 nan 0.000 0.422 378 G N 0.601 109.437 108.800 0.060 0.000 2.421 378 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.216 378 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.216 378 G C 1.307 176.283 174.900 0.126 0.000 1.171 378 G CA 0.660 45.803 45.100 0.072 0.000 0.775 378 G HN 0.243 nan 8.290 nan 0.000 0.543 379 L N 1.063 122.381 121.223 0.158 0.000 2.141 379 L HA 0.054 4.385 4.340 -0.016 0.000 0.209 379 L C 2.245 179.357 176.870 0.404 0.000 1.094 379 L CA 1.302 56.304 54.840 0.270 0.000 0.763 379 L CB -0.395 41.773 42.059 0.182 0.000 0.908 379 L HN 0.094 nan 8.230 nan 0.000 0.437 380 N N -1.408 117.508 118.700 0.360 0.000 2.309 380 N HA -0.111 4.619 4.740 -0.016 0.000 0.182 380 N C 1.651 177.294 175.510 0.221 0.000 1.018 380 N CA 1.577 54.881 53.050 0.422 0.000 0.876 380 N CB -0.416 38.309 38.487 0.397 0.000 0.972 380 N HN 0.346 nan 8.380 nan 0.000 0.434 381 T N 1.577 116.216 114.554 0.142 0.000 2.812 381 T HA 0.098 4.438 4.350 -0.016 0.000 0.264 381 T C 2.077 176.805 174.700 0.045 0.000 1.042 381 T CA 0.489 62.628 62.100 0.064 0.000 1.140 381 T CB -0.053 68.835 68.868 0.033 0.000 0.870 381 T HN 0.166 nan 8.240 nan 0.000 0.445 382 I N 1.079 121.698 120.570 0.082 0.000 2.286 382 I HA -0.110 4.050 4.170 -0.016 0.000 0.248 382 I C 2.413 178.457 176.117 -0.122 0.000 1.115 382 I CA 0.867 62.175 61.300 0.014 0.000 1.392 382 I CB -0.374 37.702 38.000 0.127 0.000 1.065 382 I HN 0.216 nan 8.210 nan 0.000 0.418 383 L N 0.976 122.187 121.223 -0.020 0.000 2.017 383 L HA -0.201 4.129 4.340 -0.016 0.000 0.208 383 L C 2.715 179.531 176.870 -0.089 0.000 1.073 383 L CA 2.630 57.397 54.840 -0.121 0.000 0.745 383 L CB -0.703 41.334 42.059 -0.037 0.000 0.894 383 L HN 0.424 nan 8.230 nan 0.000 0.432 384 T N -4.056 110.490 114.554 -0.014 0.000 2.942 384 T HA -0.163 4.178 4.350 -0.016 0.000 0.265 384 T C 1.648 176.324 174.700 -0.039 0.000 1.062 384 T CA 1.027 63.120 62.100 -0.012 0.000 1.139 384 T CB -0.006 68.869 68.868 0.011 0.000 0.883 384 T HN 0.448 nan 8.240 nan 0.000 0.468 385 E N 0.999 121.168 120.200 -0.051 0.000 2.045 385 E HA 0.000 4.341 4.350 -0.016 0.000 0.190 385 E C 2.081 178.633 176.600 -0.080 0.000 0.968 385 E CA 0.781 57.148 56.400 -0.055 0.000 0.813 385 E CB 0.125 29.799 29.700 -0.043 0.000 0.780 385 E HN 0.474 nan 8.360 nan 0.000 0.455 386 S N -0.355 115.273 115.700 -0.121 0.000 2.478 386 S HA 0.019 4.479 4.470 -0.016 0.000 0.222 386 S C 1.689 176.171 174.600 -0.196 0.000 1.008 386 S CA 0.356 58.467 58.200 -0.149 0.000 0.928 386 S CB 0.715 63.816 63.200 -0.165 0.000 0.781 386 S HN 0.101 nan 8.310 nan 0.000 0.518 387 V N 1.044 120.807 119.914 -0.252 0.000 2.599 387 V HA 0.212 4.323 4.120 -0.016 0.000 0.237 387 V C 1.786 177.786 176.094 -0.157 0.000 1.081 387 V CA 0.709 62.855 62.300 -0.255 0.000 1.107 387 V CB -0.432 31.150 31.823 -0.401 0.000 0.808 387 V HN 0.326 nan 8.190 nan 0.000 0.486 388 L N -0.437 120.717 121.223 -0.115 0.000 2.307 388 L HA 0.181 4.511 4.340 -0.016 0.000 0.211 388 L C 0.664 177.506 176.870 -0.046 0.000 1.099 388 L CA 0.475 55.278 54.840 -0.063 0.000 0.816 388 L CB -0.399 41.647 42.059 -0.022 0.000 0.952 388 L HN 0.415 nan 8.230 nan 0.000 0.455 389 E N 0.794 120.962 120.200 -0.054 0.000 2.297 389 E HA -0.238 4.102 4.350 -0.016 0.000 0.228 389 E C 0.564 177.153 176.600 -0.019 0.000 1.213 389 E CA 0.605 56.982 56.400 -0.039 0.000 0.712 389 E CB -1.566 28.110 29.700 -0.040 0.000 1.202 389 E HN 0.710 nan 8.360 nan 0.000 0.376 390 I N -3.603 116.960 120.570 -0.011 0.000 4.009 390 I HA 0.478 4.639 4.170 -0.016 0.000 0.331 390 I C 0.784 176.904 176.117 0.005 0.000 1.462 390 I CA -0.088 61.216 61.300 0.005 0.000 1.117 390 I CB 1.096 39.107 38.000 0.019 0.000 1.091 390 I HN 0.124 nan 8.210 nan 0.000 0.410 391 G N 0.993 109.788 108.800 -0.009 0.000 2.523 391 G HA2 0.550 4.500 3.960 -0.016 0.000 0.291 391 G HA3 0.550 4.500 3.960 -0.016 0.000 0.291 391 G C -1.462 173.423 174.900 -0.024 0.000 1.450 391 G CA -0.192 44.899 45.100 -0.016 0.000 0.790 391 G HN 0.264 nan 8.290 nan 0.000 0.496 392 V N -1.771 118.125 119.914 -0.030 0.000 2.962 392 V HA 1.008 5.118 4.120 -0.016 0.000 0.313 392 V C 0.543 176.616 176.094 -0.034 0.000 1.099 392 V CA -0.164 62.118 62.300 -0.029 0.000 0.971 392 V CB 1.485 33.293 31.823 -0.024 0.000 1.028 392 V HN 1.607 nan 8.190 nan 0.000 0.430 393 G N 0.969 109.750 108.800 -0.031 0.000 2.502 393 G HA2 0.640 4.590 3.960 -0.016 0.000 0.305 393 G HA3 0.640 4.590 3.960 -0.016 0.000 0.305 393 G C -0.222 174.657 174.900 -0.034 0.000 1.190 393 G CA -0.243 44.836 45.100 -0.035 0.000 0.933 393 G HN 1.770 nan 8.290 nan 0.000 0.503 394 V N -1.131 118.758 119.914 -0.042 0.000 2.644 394 V HA 0.359 4.469 4.120 -0.016 0.000 0.295 394 V C -0.189 175.884 176.094 -0.035 0.000 1.053 394 V CA -1.408 60.870 62.300 -0.037 0.000 0.987 394 V CB 1.407 33.203 31.823 -0.045 0.000 1.006 394 V HN 0.561 nan 8.190 nan 0.000 0.472 395 D N 3.773 124.159 120.400 -0.023 0.000 2.571 395 D HA -0.029 4.602 4.640 -0.016 0.000 0.231 395 D C 1.005 177.291 176.300 -0.024 0.000 1.133 395 D CA 1.247 55.236 54.000 -0.018 0.000 0.862 395 D CB -0.001 40.794 40.800 -0.009 0.000 1.179 395 D HN 0.842 nan 8.370 nan 0.000 0.474 396 N N 1.483 120.171 118.700 -0.020 0.000 2.732 396 N HA -0.237 4.493 4.740 -0.016 0.000 0.250 396 N C 1.033 176.520 175.510 -0.040 0.000 1.097 396 N CA 1.186 54.223 53.050 -0.022 0.000 0.812 396 N CB -1.353 37.126 38.487 -0.013 0.000 1.148 396 N HN 0.807 nan 8.380 nan 0.000 0.572 397 G N -1.022 107.744 108.800 -0.057 0.000 2.203 397 G HA2 -0.253 3.698 3.960 -0.016 0.000 0.263 397 G HA3 -0.253 3.698 3.960 -0.016 0.000 0.263 397 G C 0.143 174.957 174.900 -0.144 0.000 1.012 397 G CA 1.129 46.170 45.100 -0.099 0.000 0.749 397 G HN 1.335 nan 8.290 nan 0.000 0.512 398 V N -3.056 116.796 119.914 -0.104 0.000 2.962 398 V HA 0.822 4.933 4.120 -0.016 0.000 0.313 398 V C 0.336 176.381 176.094 -0.081 0.000 1.099 398 V CA -1.765 60.470 62.300 -0.107 0.000 0.971 398 V CB 2.163 33.967 31.823 -0.032 0.000 1.028 398 V HN 0.266 nan 8.190 nan 0.000 0.430 399 L N 4.074 125.241 121.223 -0.094 0.000 2.283 399 L HA 0.632 4.963 4.340 -0.016 0.000 0.287 399 L C 0.513 177.375 176.870 -0.013 0.000 1.073 399 L CA 0.208 55.013 54.840 -0.059 0.000 0.822 399 L CB 1.068 43.081 42.059 -0.078 0.000 1.186 399 L HN 1.078 nan 8.230 nan 0.000 0.436 400 T N -1.637 112.919 114.554 0.003 0.000 2.906 400 T HA 0.263 4.604 4.350 -0.016 0.000 0.295 400 T C 0.704 175.416 174.700 0.020 0.000 1.075 400 T CA -0.975 61.140 62.100 0.026 0.000 1.005 400 T CB 2.228 71.115 68.868 0.031 0.000 1.136 400 T HN 0.502 nan 8.240 nan 0.000 0.498 401 K N 0.382 120.799 120.400 0.028 0.000 2.127 401 K HA -0.230 4.080 4.320 -0.016 0.000 0.208 401 K C 1.611 178.228 176.600 0.028 0.000 1.047 401 K CA 2.139 58.443 56.287 0.029 0.000 0.927 401 K CB -0.124 32.396 32.500 0.034 0.000 0.716 401 K HN 0.678 nan 8.250 nan 0.000 0.450 402 E N 0.037 120.251 120.200 0.025 0.000 2.028 402 E HA -0.138 4.202 4.350 -0.016 0.000 0.190 402 E C 2.085 178.696 176.600 0.018 0.000 0.984 402 E CA 1.672 58.085 56.400 0.022 0.000 0.800 402 E CB -0.242 29.469 29.700 0.019 0.000 0.758 402 E HN 0.454 nan 8.360 nan 0.000 0.448 403 S N 0.423 116.129 115.700 0.011 0.000 2.383 403 S HA -0.117 4.343 4.470 -0.016 0.000 0.227 403 S C 2.123 176.724 174.600 0.002 0.000 1.026 403 S CA 0.806 59.008 58.200 0.002 0.000 0.981 403 S CB -0.520 62.675 63.200 -0.008 0.000 0.818 403 S HN 0.164 nan 8.310 nan 0.000 0.472 404 I N 1.902 122.475 120.570 0.004 0.000 2.142 404 I HA -0.182 3.979 4.170 -0.016 0.000 0.240 404 I C 2.741 178.873 176.117 0.026 0.000 1.078 404 I CA 1.501 62.803 61.300 0.003 0.000 1.343 404 I CB -0.330 37.670 38.000 -0.001 0.000 1.046 404 I HN 0.291 nan 8.210 nan 0.000 0.405 405 K N 0.715 121.142 120.400 0.046 0.000 2.103 405 K HA -0.243 4.067 4.320 -0.016 0.000 0.207 405 K C 2.143 178.782 176.600 0.066 0.000 1.048 405 K CA 1.297 57.630 56.287 0.076 0.000 0.930 405 K CB -0.205 32.337 32.500 0.070 0.000 0.716 405 K HN 0.257 nan 8.250 nan 0.000 0.444 406 K N 1.045 121.469 120.400 0.039 0.000 2.026 406 K HA -0.133 4.178 4.320 -0.016 0.000 0.208 406 K C 2.128 178.742 176.600 0.023 0.000 1.048 406 K CA 1.307 57.612 56.287 0.031 0.000 0.929 406 K CB -0.094 32.416 32.500 0.018 0.000 0.713 406 K HN 0.110 nan 8.250 nan 0.000 0.439 407 A N 1.154 123.979 122.820 0.009 0.000 1.930 407 A HA -0.068 4.242 4.320 -0.016 0.000 0.217 407 A C 2.102 179.677 177.584 -0.016 0.000 1.175 407 A CA 1.062 53.094 52.037 -0.008 0.000 0.627 407 A CB -0.493 18.493 19.000 -0.023 0.000 0.815 407 A HN 0.314 nan 8.150 nan 0.000 0.443 408 L N -0.952 120.267 121.223 -0.007 0.000 2.027 408 L HA -0.185 4.145 4.340 -0.016 0.000 0.206 408 L C 2.676 179.558 176.870 0.020 0.000 1.074 408 L CA 1.837 56.651 54.840 -0.044 0.000 0.745 408 L CB -0.460 41.609 42.059 0.017 0.000 0.898 408 L HN 0.556 nan 8.230 nan 0.000 0.433 409 E N 0.282 120.539 120.200 0.097 0.000 2.106 409 E HA -0.259 4.082 4.350 -0.016 0.000 0.192 409 E C 2.216 178.854 176.600 0.063 0.000 0.984 409 E CA 0.935 57.405 56.400 0.116 0.000 0.806 409 E CB 0.050 29.812 29.700 0.105 0.000 0.750 409 E HN 0.261 nan 8.360 nan 0.000 0.458 410 L N 0.658 121.903 121.223 0.035 0.000 2.083 410 L HA -0.136 4.194 4.340 -0.016 0.000 0.209 410 L C 2.439 179.315 176.870 0.010 0.000 1.083 410 L CA 2.387 57.239 54.840 0.020 0.000 0.752 410 L CB -0.526 41.538 42.059 0.009 0.000 0.899 410 L HN 0.281 nan 8.230 nan 0.000 0.433 411 T N -5.121 109.430 114.554 -0.005 0.000 3.044 411 T HA 0.026 4.367 4.350 -0.016 0.000 0.255 411 T C 1.679 176.368 174.700 -0.018 0.000 1.073 411 T CA 0.523 62.613 62.100 -0.017 0.000 1.125 411 T CB -0.050 68.795 68.868 -0.038 0.000 0.908 411 T HN 0.110 nan 8.240 nan 0.000 0.480 412 M N 1.210 120.796 119.600 -0.022 0.000 2.552 412 M HA 0.349 4.819 4.480 -0.016 0.000 0.264 412 M C 1.272 177.623 176.300 0.084 0.000 1.159 412 M CA 0.722 56.022 55.300 0.000 0.000 1.176 412 M CB -0.321 32.221 32.600 -0.097 0.000 1.327 412 M HN 0.179 nan 8.290 nan 0.000 0.481 413 S N 0.387 116.147 115.700 0.101 0.000 2.754 413 S HA 0.187 4.647 4.470 -0.016 0.000 0.247 413 S C 0.416 175.055 174.600 0.065 0.000 1.031 413 S CA -0.431 57.829 58.200 0.100 0.000 1.014 413 S CB 0.388 63.667 63.200 0.132 0.000 0.918 413 S HN 0.442 nan 8.310 nan 0.000 0.519 414 S N 0.188 115.916 115.700 0.048 0.000 2.671 414 S HA 0.500 4.960 4.470 -0.016 0.000 0.299 414 S C 0.573 175.189 174.600 0.027 0.000 1.116 414 S CA -0.709 57.512 58.200 0.035 0.000 0.912 414 S CB 1.731 64.949 63.200 0.030 0.000 1.130 414 S HN 0.181 nan 8.310 nan 0.000 0.501 415 E N 0.469 120.682 120.200 0.021 0.000 2.153 415 E HA -0.184 4.157 4.350 -0.016 0.000 0.194 415 E C 1.555 178.162 176.600 0.013 0.000 0.988 415 E CA 1.105 57.515 56.400 0.016 0.000 0.811 415 E CB -0.099 29.608 29.700 0.013 0.000 0.746 415 E HN 0.594 nan 8.360 nan 0.000 0.466 416 K N 0.304 120.711 120.400 0.012 0.000 2.147 416 K HA -0.088 4.222 4.320 -0.016 0.000 0.205 416 K C 1.838 178.443 176.600 0.008 0.000 1.049 416 K CA 1.516 57.807 56.287 0.007 0.000 0.936 416 K CB -0.790 31.712 32.500 0.005 0.000 0.722 416 K HN 0.224 nan 8.250 nan 0.000 0.446 417 G N -0.631 108.176 108.800 0.012 0.000 2.422 417 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.218 417 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.218 417 G C 1.580 176.488 174.900 0.014 0.000 1.146 417 G CA 0.811 45.919 45.100 0.012 0.000 0.769 417 G HN 0.479 nan 8.290 nan 0.000 0.547 418 G N 1.051 109.860 108.800 0.015 0.000 2.394 418 G HA2 -0.102 3.849 3.960 -0.016 0.000 0.215 418 G HA3 -0.102 3.849 3.960 -0.016 0.000 0.215 418 G C 1.652 176.559 174.900 0.011 0.000 1.165 418 G CA 0.813 45.922 45.100 0.015 0.000 0.784 418 G HN 0.298 nan 8.290 nan 0.000 0.535 419 I N 1.011 121.586 120.570 0.009 0.000 2.226 419 I HA -0.129 4.031 4.170 -0.016 0.000 0.245 419 I C 2.858 178.979 176.117 0.006 0.000 1.100 419 I CA 1.047 62.350 61.300 0.006 0.000 1.374 419 I CB -1.116 36.885 38.000 0.002 0.000 1.057 419 I HN 0.229 nan 8.210 nan 0.000 0.413 420 M N -0.172 119.432 119.600 0.006 0.000 2.080 420 M HA -0.241 4.230 4.480 -0.016 0.000 0.260 420 M C 2.528 178.837 176.300 0.015 0.000 1.068 420 M CA 1.772 57.077 55.300 0.008 0.000 1.109 420 M CB -0.515 32.089 32.600 0.007 0.000 1.342 420 M HN 0.127 nan 8.290 nan 0.000 0.405 421 R N 0.221 120.732 120.500 0.017 0.000 2.096 421 R HA -0.167 4.163 4.340 -0.016 0.000 0.235 421 R C 2.133 178.445 176.300 0.020 0.000 1.127 421 R CA 1.614 57.727 56.100 0.022 0.000 0.968 421 R CB -0.087 30.226 30.300 0.022 0.000 0.861 421 R HN 0.465 nan 8.270 nan 0.000 0.440 422 Q N 0.120 119.929 119.800 0.015 0.000 2.061 422 Q HA -0.213 4.117 4.340 -0.016 0.000 0.204 422 Q C 2.022 178.032 176.000 0.017 0.000 0.984 422 Q CA 2.058 57.869 55.803 0.013 0.000 0.846 422 Q CB 0.020 28.763 28.738 0.009 0.000 0.902 422 Q HN 0.318 nan 8.270 nan 0.000 0.421 423 K N 0.055 120.465 120.400 0.016 0.000 2.057 423 K HA -0.138 4.173 4.320 -0.016 0.000 0.206 423 K C 2.019 178.638 176.600 0.031 0.000 1.050 423 K CA 0.942 57.240 56.287 0.018 0.000 0.935 423 K CB -0.182 32.324 32.500 0.009 0.000 0.715 423 K HN 0.104 nan 8.250 nan 0.000 0.439 424 I N 1.041 121.631 120.570 0.033 0.000 2.361 424 I HA -0.211 3.950 4.170 -0.016 0.000 0.251 424 I C 1.780 177.928 176.117 0.051 0.000 1.133 424 I CA 1.112 62.440 61.300 0.046 0.000 1.413 424 I CB 0.046 38.072 38.000 0.045 0.000 1.073 424 I HN -0.126 nan 8.210 nan 0.000 0.424 425 V N 0.672 120.610 119.914 0.040 0.000 2.427 425 V HA -0.216 3.894 4.120 -0.016 0.000 0.248 425 V C 2.594 178.714 176.094 0.043 0.000 1.051 425 V CA 1.461 63.784 62.300 0.038 0.000 1.048 425 V CB -0.809 31.027 31.823 0.022 0.000 0.666 425 V HN 0.322 nan 8.190 nan 0.000 0.456 426 K N -0.325 120.099 120.400 0.041 0.000 2.057 426 K HA -0.117 4.193 4.320 -0.016 0.000 0.207 426 K C 2.088 178.729 176.600 0.068 0.000 1.049 426 K CA 1.153 57.467 56.287 0.045 0.000 0.931 426 K CB -0.691 31.831 32.500 0.037 0.000 0.714 426 K HN 0.276 nan 8.250 nan 0.000 0.440 427 L N 2.097 123.369 121.223 0.083 0.000 2.017 427 L HA -0.157 4.174 4.340 -0.016 0.000 0.208 427 L C 2.468 179.397 176.870 0.099 0.000 1.073 427 L CA 1.792 56.710 54.840 0.130 0.000 0.745 427 L CB -0.517 41.626 42.059 0.140 0.000 0.894 427 L HN 0.135 nan 8.230 nan 0.000 0.432 428 K N -0.445 120.003 120.400 0.080 0.000 2.063 428 K HA -0.233 4.077 4.320 -0.016 0.000 0.208 428 K C 1.859 178.544 176.600 0.141 0.000 1.048 428 K CA 1.956 58.294 56.287 0.085 0.000 0.928 428 K CB -0.109 32.468 32.500 0.129 0.000 0.713 428 K HN 0.488 nan 8.250 nan 0.000 0.442 429 E N -0.004 120.265 120.200 0.116 0.000 2.106 429 E HA -0.115 4.225 4.350 -0.016 0.000 0.192 429 E C 2.089 178.733 176.600 0.074 0.000 0.984 429 E CA 1.217 57.685 56.400 0.114 0.000 0.806 429 E CB 0.038 29.768 29.700 0.051 0.000 0.750 429 E HN 0.244 nan 8.360 nan 0.000 0.458 430 S N 0.864 116.587 115.700 0.039 0.000 2.382 430 S HA -0.171 4.289 4.470 -0.016 0.000 0.228 430 S C 2.106 176.594 174.600 -0.186 0.000 1.027 430 S CA 0.964 59.179 58.200 0.025 0.000 0.991 430 S CB -0.179 63.114 63.200 0.155 0.000 0.823 430 S HN 0.389 nan 8.310 nan 0.000 0.469 431 A N 1.082 123.623 122.820 -0.464 0.000 1.858 431 A HA -0.054 4.257 4.320 -0.016 0.000 0.216 431 A C 1.841 179.129 177.584 -0.493 0.000 1.190 431 A CA 1.401 52.867 52.037 -0.953 0.000 0.617 431 A CB -1.047 17.395 19.000 -0.930 0.000 0.827 431 A HN 0.443 nan 8.150 nan 0.000 0.443 432 F N 0.270 120.071 119.950 -0.249 0.000 2.154 432 F HA -0.193 4.322 4.527 -0.020 0.000 0.301 432 F C 2.330 178.065 175.800 -0.107 0.000 1.087 432 F CA 2.094 60.007 58.000 -0.145 0.000 1.274 432 F CB -0.130 38.810 39.000 -0.101 0.000 1.009 432 F HN 0.253 nan 8.300 nan 0.000 0.485 433 K N 0.329 120.772 120.400 0.073 0.000 2.097 433 K HA -0.132 4.178 4.320 -0.016 0.000 0.205 433 K C 2.217 178.829 176.600 0.019 0.000 1.050 433 K CA 1.161 57.476 56.287 0.048 0.000 0.938 433 K CB -0.286 32.241 32.500 0.045 0.000 0.718 433 K HN 0.185 nan 8.250 nan 0.000 0.442 434 A N 0.865 123.667 122.820 -0.030 0.000 1.972 434 A HA -0.095 4.215 4.320 -0.016 0.000 0.219 434 A C 2.011 179.601 177.584 0.009 0.000 1.169 434 A CA 1.653 53.694 52.037 0.006 0.000 0.635 434 A CB -0.497 18.507 19.000 0.006 0.000 0.810 434 A HN 0.322 nan 8.150 nan 0.000 0.446 435 V N -2.557 117.332 119.914 -0.042 0.000 3.649 435 V HA 0.173 4.284 4.120 -0.016 0.000 0.275 435 V C 0.430 176.529 176.094 0.007 0.000 1.281 435 V CA -0.159 62.126 62.300 -0.024 0.000 1.143 435 V CB -0.782 30.982 31.823 -0.098 0.000 0.892 435 V HN 0.446 nan 8.190 nan 0.000 0.441 436 E N 0.667 120.884 120.200 0.029 0.000 2.425 436 E HA -0.003 4.337 4.350 -0.016 0.000 0.258 436 E C 0.897 177.513 176.600 0.027 0.000 1.151 436 E CA 0.331 56.753 56.400 0.037 0.000 0.958 436 E CB 0.540 30.266 29.700 0.042 0.000 0.968 436 E HN 0.462 nan 8.360 nan 0.000 0.451 437 Q N 1.172 120.984 119.800 0.020 0.000 2.182 437 Q HA -0.272 4.058 4.340 -0.016 0.000 0.213 437 Q C 0.568 176.583 176.000 0.026 0.000 1.000 437 Q CA 1.786 57.599 55.803 0.016 0.000 0.889 437 Q CB 0.085 28.830 28.738 0.012 0.000 0.932 437 Q HN 0.390 nan 8.270 nan 0.000 0.415 438 N N -0.378 118.340 118.700 0.030 0.000 2.275 438 N HA 0.152 4.883 4.740 -0.016 0.000 0.236 438 N C -0.285 175.252 175.510 0.045 0.000 1.154 438 N CA 0.468 53.540 53.050 0.037 0.000 0.866 438 N CB 1.014 39.520 38.487 0.032 0.000 1.093 438 N HN 0.178 nan 8.380 nan 0.000 0.515 439 G N 0.365 109.193 108.800 0.048 0.000 2.634 439 G HA2 0.104 4.054 3.960 -0.016 0.000 0.255 439 G HA3 0.104 4.054 3.960 -0.016 0.000 0.255 439 G C 1.224 176.167 174.900 0.072 0.000 1.205 439 G CA 0.021 45.154 45.100 0.055 0.000 0.884 439 G HN 0.160 nan 8.290 nan 0.000 0.549 440 T N -1.720 112.884 114.554 0.084 0.000 2.759 440 T HA -0.155 4.186 4.350 -0.016 0.000 0.269 440 T C 2.360 177.130 174.700 0.117 0.000 1.042 440 T CA 1.892 64.051 62.100 0.098 0.000 1.140 440 T CB -0.251 68.683 68.868 0.111 0.000 0.864 440 T HN 0.265 nan 8.240 nan 0.000 0.455 441 S N 1.607 117.385 115.700 0.130 0.000 2.377 441 S HA 0.274 4.735 4.470 -0.016 0.000 0.223 441 S C 2.687 177.408 174.600 0.202 0.000 1.030 441 S CA 0.656 58.957 58.200 0.168 0.000 0.970 441 S CB -0.760 62.543 63.200 0.172 0.000 0.830 441 S HN 0.729 nan 8.310 nan 0.000 0.473 442 A N 2.157 125.064 122.820 0.145 0.000 1.917 442 A HA -0.142 4.169 4.320 -0.016 0.000 0.219 442 A C 2.150 179.830 177.584 0.160 0.000 1.182 442 A CA 1.599 53.715 52.037 0.131 0.000 0.633 442 A CB -0.652 18.385 19.000 0.062 0.000 0.819 442 A HN 0.457 nan 8.150 nan 0.000 0.448 443 M N -0.816 118.860 119.600 0.126 0.000 2.132 443 M HA -0.118 4.352 4.480 -0.016 0.000 0.263 443 M C 1.381 177.756 176.300 0.126 0.000 1.065 443 M CA 1.520 56.886 55.300 0.111 0.000 1.122 443 M CB -0.892 31.758 32.600 0.083 0.000 1.365 443 M HN 0.278 nan 8.290 nan 0.000 0.411 444 D N 0.134 120.612 120.400 0.129 0.000 2.178 444 D HA -0.093 4.537 4.640 -0.016 0.000 0.202 444 D C 1.727 178.093 176.300 0.110 0.000 0.974 444 D CA 1.049 55.106 54.000 0.096 0.000 0.841 444 D CB -0.308 40.536 40.800 0.073 0.000 0.953 444 D HN 0.272 nan 8.370 nan 0.000 0.478 445 F N 0.988 120.976 119.950 0.064 0.000 2.186 445 F HA -0.174 4.342 4.527 -0.018 0.000 0.299 445 F C 2.336 178.169 175.800 0.055 0.000 1.090 445 F CA 1.022 59.063 58.000 0.069 0.000 1.307 445 F CB 0.172 39.216 39.000 0.073 0.000 1.019 445 F HN -0.111 nan 8.300 nan 0.000 0.489 446 T N -1.030 113.704 114.554 0.300 0.000 2.821 446 T HA -0.146 4.194 4.350 -0.016 0.000 0.267 446 T C 1.834 176.616 174.700 0.137 0.000 1.046 446 T CA 1.829 64.046 62.100 0.196 0.000 1.139 446 T CB -0.405 68.540 68.868 0.127 0.000 0.871 446 T HN 0.247 nan 8.240 nan 0.000 0.454 447 T N 2.658 117.275 114.554 0.105 0.000 2.708 447 T HA -0.037 4.303 4.350 -0.016 0.000 0.266 447 T C 1.900 176.629 174.700 0.047 0.000 1.037 447 T CA 0.847 62.986 62.100 0.065 0.000 1.146 447 T CB -0.504 68.392 68.868 0.047 0.000 0.865 447 T HN 0.130 nan 8.240 nan 0.000 0.435 448 L N 1.345 122.580 121.223 0.021 0.000 2.013 448 L HA -0.047 4.283 4.340 -0.016 0.000 0.212 448 L C 2.160 179.049 176.870 0.031 0.000 1.073 448 L CA 1.614 56.433 54.840 -0.035 0.000 0.753 448 L CB -0.783 41.158 42.059 -0.196 0.000 0.890 448 L HN 0.287 nan 8.230 nan 0.000 0.432 449 I N -0.641 119.993 120.570 0.107 0.000 2.208 449 I HA -0.294 3.866 4.170 -0.016 0.000 0.245 449 I C 2.606 178.793 176.117 0.118 0.000 1.097 449 I CA 1.542 62.933 61.300 0.153 0.000 1.363 449 I CB -0.593 37.534 38.000 0.212 0.000 1.051 449 I HN 0.513 nan 8.210 nan 0.000 0.413 450 Q N 1.738 121.594 119.800 0.094 0.000 2.050 450 Q HA -0.206 4.124 4.340 -0.016 0.000 0.202 450 Q C 2.207 178.244 176.000 0.061 0.000 0.980 450 Q CA 1.932 57.779 55.803 0.073 0.000 0.840 450 Q CB -0.269 28.506 28.738 0.061 0.000 0.898 450 Q HN 0.549 nan 8.270 nan 0.000 0.424 451 I N 0.292 120.892 120.570 0.050 0.000 2.179 451 I HA -0.257 3.903 4.170 -0.016 0.000 0.242 451 I C 2.448 178.594 176.117 0.048 0.000 1.088 451 I CA 0.923 62.246 61.300 0.038 0.000 1.357 451 I CB -0.267 37.743 38.000 0.017 0.000 1.051 451 I HN 0.002 nan 8.210 nan 0.000 0.409 452 V N 0.569 120.523 119.914 0.066 0.000 2.515 452 V HA -0.203 3.908 4.120 -0.016 0.000 0.250 452 V C 2.109 178.261 176.094 0.096 0.000 1.058 452 V CA 2.298 64.654 62.300 0.094 0.000 1.064 452 V CB -0.918 30.991 31.823 0.145 0.000 0.675 452 V HN 0.634 nan 8.190 nan 0.000 0.461 453 T N -2.520 112.095 114.554 0.101 0.000 3.186 453 T HA 0.254 4.595 4.350 -0.016 0.000 0.257 453 T C 0.491 175.222 174.700 0.051 0.000 1.029 453 T CA 0.327 62.476 62.100 0.082 0.000 0.916 453 T CB -0.051 68.891 68.868 0.123 0.000 1.041 453 T HN 0.510 nan 8.240 nan 0.000 0.562 454 S N 0.000 115.727 115.700 0.045 0.000 2.498 454 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 454 S CA 0.000 58.221 58.200 0.035 0.000 1.107 454 S CB 0.000 63.222 63.200 0.037 0.000 0.593 454 S HN 0.000 nan 8.310 nan 0.000 0.517