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 2wr5_1_A DATA FIRST_RESID 6 DATA SEQUENCE QIcIGYHANN STEKVDTILE RNVTVTHAKD ILEKTHNGKL cRLSGIPPLE DATA SEQUENCE LGDcSIAGWL LGNPEcDRLL SVPEWSYIVE KENPTNGLcY PGSFNDYEEL DATA SEQUENCE KHLLTSVTHF EKIKILPRDQ WTQHTTTGGS RAcAVXGNPS FFRNMVWLTK DATA SEQUENCE KGSNYPVAKR SYNNTSGEQM LIIWGIHYPN DDTEQRTLYQ NVGTYVSVGT DATA SEQUENCE STLNKRSIPE IATRPKVNGQ GGRMEFSWTL LETWDVINFE STGNLIAPEY DATA SEQUENCE GFKISKRGSS GIMKTEKTLE NcETKcQTPL GAINTTLPFH NIHPLTIGEc DATA SEQUENCE PKYVKSDRLV LATGLRNVPX XXXXGLFGAI AGFIEGGWQG MVDGWYGYHH DATA SEQUENCE SNDQGSGYAA DKESTQKAFD GITNKVNSVI AKMNTQFEAV GKEFSNLERR DATA SEQUENCE LENLNKKMED GFLDVWTYNA ELLVLMENER TLDFHDSNVK NLYDKVRMQL DATA SEQUENCE RDNVKELGNG cFEFYHKcDD EcMNSVKNGT YDYPKYEEES K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.160 176.000 0.267 0.000 1.003 6 Q CA 0.000 55.985 55.803 0.304 0.000 1.022 6 Q CB 0.000 28.802 28.738 0.106 0.000 1.108 7 I N 3.628 124.398 120.570 0.333 0.000 2.478 7 I HA 0.541 4.713 4.170 0.003 0.000 0.287 7 I C -1.417 174.924 176.117 0.372 0.000 1.042 7 I CA -0.438 61.059 61.300 0.328 0.000 1.067 7 I CB 1.536 39.770 38.000 0.389 0.000 1.233 7 I HN 0.865 nan 8.210 nan 0.000 0.431 8 c N 7.254 126.066 118.600 0.353 0.000 2.358 8 c HA 0.624 5.196 4.570 0.003 0.000 0.342 8 c C -0.092 174.354 174.090 0.593 0.000 1.234 8 c CA -0.713 55.885 56.329 0.449 0.000 1.969 8 c CB 0.816 43.616 42.510 0.483 0.000 2.346 8 c HN 0.456 nan 8.230 nan 0.000 0.525 9 I N 2.854 123.701 120.570 0.463 0.000 2.392 9 I HA 0.681 4.853 4.170 0.003 0.000 0.295 9 I C 0.670 176.758 176.117 -0.048 0.000 0.985 9 I CA 0.374 61.840 61.300 0.277 0.000 1.221 9 I CB 0.660 38.839 38.000 0.298 0.000 1.366 9 I HN 0.892 nan 8.210 nan 0.000 0.467 10 G N 5.347 113.894 108.800 -0.422 0.000 2.687 10 G HA2 0.704 4.666 3.960 0.003 0.000 0.291 10 G HA3 0.704 4.666 3.960 0.003 0.000 0.291 10 G C -1.973 172.548 174.900 -0.632 0.000 1.420 10 G CA -0.479 43.849 45.100 -1.285 0.000 0.796 10 G HN 0.498 nan 8.290 nan 0.000 0.485 11 Y N -2.022 117.895 120.300 -0.639 0.000 2.609 11 Y HA 0.772 5.324 4.550 0.004 0.000 0.342 11 Y C -0.200 175.631 175.900 -0.115 0.000 1.058 11 Y CA -1.567 56.429 58.100 -0.175 0.000 1.055 11 Y CB 0.955 39.363 38.460 -0.087 0.000 1.292 11 Y HN 0.815 nan 8.280 nan 0.000 0.476 12 H N 1.163 120.324 119.070 0.151 0.000 2.707 12 H HA 0.692 5.250 4.556 0.003 0.000 0.359 12 H C -0.979 174.400 175.328 0.085 0.000 1.113 12 H CA 0.426 56.544 56.048 0.117 0.000 1.422 12 H CB 0.793 30.672 29.762 0.195 0.000 1.443 12 H HN 1.026 nan 8.280 nan 0.000 0.591 13 A N 4.180 126.595 122.820 -0.675 0.000 2.572 13 A HA 0.521 4.843 4.320 0.003 0.000 0.295 13 A C -1.160 176.048 177.584 -0.627 0.000 1.072 13 A CA -0.536 51.223 52.037 -0.463 0.000 0.691 13 A CB 1.460 20.336 19.000 -0.206 0.000 1.291 13 A HN 1.003 nan 8.150 nan 0.000 0.404 14 N N -0.567 117.960 118.700 -0.289 0.000 3.316 14 N HA 0.303 5.045 4.740 0.003 0.000 0.300 14 N C -0.414 175.059 175.510 -0.061 0.000 1.567 14 N CA -0.285 52.683 53.050 -0.137 0.000 0.821 14 N CB 0.148 38.655 38.487 0.033 0.000 1.748 14 N HN 0.409 nan 8.380 nan 0.000 0.603 15 N N -1.356 117.333 118.700 -0.018 0.000 2.362 15 N HA 0.084 4.826 4.740 0.003 0.000 0.204 15 N C -0.354 175.157 175.510 0.001 0.000 1.166 15 N CA -0.332 52.711 53.050 -0.011 0.000 0.831 15 N CB -0.262 38.222 38.487 -0.004 0.000 1.008 15 N HN 0.510 nan 8.380 nan 0.000 0.472 16 S N -0.104 115.598 115.700 0.004 0.000 2.584 16 S HA 0.245 4.717 4.470 0.003 0.000 0.270 16 S C 0.825 175.426 174.600 0.002 0.000 1.346 16 S CA 0.174 58.382 58.200 0.013 0.000 1.018 16 S CB 0.404 63.614 63.200 0.016 0.000 0.899 16 S HN 0.507 nan 8.310 nan 0.000 0.542 17 T N -0.320 114.240 114.554 0.009 0.000 3.275 17 T HA 0.333 4.685 4.350 0.003 0.000 0.298 17 T C -0.178 174.526 174.700 0.006 0.000 0.988 17 T CA -0.489 61.613 62.100 0.004 0.000 0.936 17 T CB -0.025 68.846 68.868 0.005 0.000 1.159 17 T HN 0.520 nan 8.240 nan 0.000 0.519 18 E N 2.523 122.730 120.200 0.012 0.000 2.376 18 E HA 0.321 4.673 4.350 0.003 0.000 0.266 18 E C -0.278 176.325 176.600 0.006 0.000 1.009 18 E CA 0.122 56.532 56.400 0.016 0.000 0.902 18 E CB 0.479 30.198 29.700 0.031 0.000 0.972 18 E HN 0.172 nan 8.360 nan 0.000 0.439 19 K N 2.588 122.991 120.400 0.005 0.000 2.292 19 K HA 0.426 4.748 4.320 0.003 0.000 0.257 19 K C -0.716 175.884 176.600 -0.001 0.000 0.940 19 K CA -0.856 55.429 56.287 -0.002 0.000 0.811 19 K CB 1.492 33.989 32.500 -0.005 0.000 1.120 19 K HN 0.393 nan 8.250 nan 0.000 0.428 20 V N -1.401 118.511 119.914 -0.005 0.000 3.019 20 V HA 0.599 4.721 4.120 0.003 0.000 0.317 20 V C -0.540 175.545 176.094 -0.014 0.000 1.094 20 V CA -0.960 61.336 62.300 -0.006 0.000 1.000 20 V CB 2.090 33.913 31.823 -0.000 0.000 1.060 20 V HN 0.500 nan 8.190 nan 0.000 0.443 21 D N 1.188 121.576 120.400 -0.020 0.000 2.228 21 D HA 0.735 5.377 4.640 0.003 0.000 0.247 21 D C 0.102 176.385 176.300 -0.028 0.000 0.995 21 D CA 0.069 54.053 54.000 -0.026 0.000 0.903 21 D CB 2.057 42.837 40.800 -0.033 0.000 1.205 21 D HN 1.110 nan 8.370 nan 0.000 0.459 22 T N -2.093 112.444 114.554 -0.029 0.000 2.888 22 T HA 0.365 4.717 4.350 0.003 0.000 0.288 22 T C 1.402 176.080 174.700 -0.035 0.000 1.063 22 T CA -0.735 61.347 62.100 -0.030 0.000 1.010 22 T CB 0.848 69.703 68.868 -0.023 0.000 1.214 22 T HN 0.112 nan 8.240 nan 0.000 0.533 23 I N 0.398 120.946 120.570 -0.037 0.000 2.194 23 I HA -0.098 4.074 4.170 0.003 0.000 0.246 23 I C 2.076 178.174 176.117 -0.032 0.000 1.093 23 I CA 1.728 63.005 61.300 -0.039 0.000 1.355 23 I CB -0.734 37.244 38.000 -0.037 0.000 1.046 23 I HN 0.637 nan 8.210 nan 0.000 0.413 24 L N -0.840 120.367 121.223 -0.028 0.000 2.554 24 L HA 0.134 4.476 4.340 0.003 0.000 0.225 24 L C 0.351 177.207 176.870 -0.025 0.000 1.104 24 L CA 0.272 55.096 54.840 -0.026 0.000 0.866 24 L CB 0.009 42.053 42.059 -0.025 0.000 1.047 24 L HN 0.167 nan 8.230 nan 0.000 0.468 25 E N 0.204 120.389 120.200 -0.025 0.000 2.340 25 E HA 0.501 4.853 4.350 0.003 0.000 0.273 25 E C -0.863 175.723 176.600 -0.024 0.000 0.891 25 E CA -0.851 55.535 56.400 -0.024 0.000 0.757 25 E CB 2.599 32.285 29.700 -0.024 0.000 1.231 25 E HN -0.032 nan 8.360 nan 0.000 0.439 26 R N 1.567 122.054 120.500 -0.022 0.000 2.778 26 R HA 0.369 4.711 4.340 0.003 0.000 0.277 26 R C -0.363 175.926 176.300 -0.019 0.000 0.977 26 R CA -0.964 55.124 56.100 -0.021 0.000 0.950 26 R CB 0.864 31.152 30.300 -0.020 0.000 1.165 26 R HN 0.574 nan 8.270 nan 0.000 0.474 27 N N -0.016 118.674 118.700 -0.017 0.000 2.688 27 N HA -0.156 4.586 4.740 0.003 0.000 0.258 27 N C -0.923 174.577 175.510 -0.016 0.000 1.016 27 N CA 0.535 53.576 53.050 -0.015 0.000 0.747 27 N CB -0.949 37.530 38.487 -0.013 0.000 0.895 27 N HN 0.240 nan 8.380 nan 0.000 0.543 28 V N 1.236 121.140 119.914 -0.018 0.000 2.348 28 V HA 0.145 4.267 4.120 0.003 0.000 0.270 28 V C 0.879 176.960 176.094 -0.021 0.000 1.037 28 V CA -0.419 61.869 62.300 -0.021 0.000 0.872 28 V CB 1.539 33.348 31.823 -0.024 0.000 1.002 28 V HN 0.258 nan 8.190 nan 0.000 0.464 29 T N 5.253 119.794 114.554 -0.023 0.000 2.888 29 T HA 0.339 4.691 4.350 0.003 0.000 0.301 29 T C -0.064 174.615 174.700 -0.034 0.000 1.001 29 T CA 0.248 62.334 62.100 -0.023 0.000 1.147 29 T CB 0.919 69.774 68.868 -0.022 0.000 0.931 29 T HN 0.373 nan 8.240 nan 0.000 0.541 30 V N 3.197 123.092 119.914 -0.032 0.000 2.962 30 V HA 0.255 4.377 4.120 0.003 0.000 0.313 30 V C 1.283 177.339 176.094 -0.064 0.000 1.099 30 V CA -0.555 61.716 62.300 -0.049 0.000 0.971 30 V CB 2.389 34.196 31.823 -0.026 0.000 1.028 30 V HN 0.976 nan 8.190 nan 0.000 0.430 31 T N 1.866 116.344 114.554 -0.127 0.000 2.614 31 T HA -0.050 4.302 4.350 0.003 0.000 0.263 31 T C 0.146 174.671 174.700 -0.293 0.000 1.055 31 T CA 1.794 63.749 62.100 -0.243 0.000 1.162 31 T CB -0.173 68.500 68.868 -0.325 0.000 0.863 31 T HN 0.765 nan 8.240 nan 0.000 0.414 32 H N -1.235 117.912 119.070 0.128 0.000 2.768 32 H HA 0.696 5.254 4.556 0.003 0.000 0.371 32 H C -0.606 174.786 175.328 0.107 0.000 1.151 32 H CA -0.800 55.333 56.048 0.141 0.000 1.165 32 H CB 1.902 31.802 29.762 0.231 0.000 1.722 32 H HN 0.400 nan 8.280 nan 0.000 0.543 33 A N 1.633 124.585 122.820 0.220 0.000 2.593 33 A HA 0.670 4.992 4.320 0.003 0.000 0.290 33 A C -1.515 176.136 177.584 0.112 0.000 1.126 33 A CA -0.833 51.286 52.037 0.137 0.000 0.695 33 A CB 2.104 21.158 19.000 0.089 0.000 1.290 33 A HN 0.579 nan 8.150 nan 0.000 0.414 34 K N 0.945 121.398 120.400 0.087 0.000 2.507 34 K HA 0.362 4.684 4.320 0.003 0.000 0.251 34 K C -1.814 174.822 176.600 0.061 0.000 0.943 34 K CA -0.533 55.797 56.287 0.071 0.000 0.794 34 K CB 1.618 34.161 32.500 0.071 0.000 1.188 34 K HN 0.737 nan 8.250 nan 0.000 0.428 35 D N 4.129 124.562 120.400 0.055 0.000 2.317 35 D HA 0.102 4.744 4.640 0.003 0.000 0.252 35 D C 0.883 177.224 176.300 0.069 0.000 1.174 35 D CA -0.345 53.687 54.000 0.053 0.000 0.866 35 D CB 0.687 41.514 40.800 0.045 0.000 1.127 35 D HN 0.565 nan 8.370 nan 0.000 0.467 36 I N 1.345 121.968 120.570 0.088 0.000 3.855 36 I HA 0.290 4.462 4.170 0.003 0.000 0.327 36 I C -0.418 175.812 176.117 0.188 0.000 1.359 36 I CA -0.440 60.942 61.300 0.136 0.000 1.142 36 I CB 0.051 38.162 38.000 0.186 0.000 1.041 36 I HN 0.072 nan 8.210 nan 0.000 0.403 37 L N 1.695 122.997 121.223 0.130 0.000 2.343 37 L HA 0.544 4.886 4.340 0.003 0.000 0.278 37 L C -0.305 176.636 176.870 0.119 0.000 0.996 37 L CA -0.436 54.488 54.840 0.140 0.000 0.831 37 L CB 1.405 43.506 42.059 0.069 0.000 1.232 37 L HN 0.095 nan 8.230 nan 0.000 0.413 38 E N 3.964 124.254 120.200 0.149 0.000 2.259 38 E HA 0.255 4.607 4.350 0.003 0.000 0.281 38 E C -0.232 176.462 176.600 0.156 0.000 1.037 38 E CA 0.237 56.713 56.400 0.127 0.000 0.854 38 E CB 0.617 30.387 29.700 0.117 0.000 1.051 38 E HN 0.608 nan 8.360 nan 0.000 0.409 39 K N 1.425 121.892 120.400 0.112 0.000 2.564 39 K HA 0.188 4.510 4.320 0.003 0.000 0.201 39 K C -0.461 176.193 176.600 0.089 0.000 1.086 39 K CA -0.410 55.953 56.287 0.127 0.000 1.062 39 K CB 0.418 32.977 32.500 0.099 0.000 0.849 39 K HN 0.408 nan 8.250 nan 0.000 0.529 40 T N -0.300 114.282 114.554 0.047 0.000 2.829 40 T HA 0.489 4.841 4.350 0.003 0.000 0.280 40 T C -0.522 174.171 174.700 -0.010 0.000 0.999 40 T CA -0.684 61.389 62.100 -0.045 0.000 0.983 40 T CB 0.950 69.779 68.868 -0.064 0.000 0.968 40 T HN 0.417 nan 8.240 nan 0.000 0.446 41 H N 0.790 119.861 119.070 0.002 0.000 2.797 41 H HA 0.643 5.201 4.556 0.004 0.000 0.362 41 H C 0.585 175.902 175.328 -0.017 0.000 1.183 41 H CA -1.167 54.870 56.048 -0.018 0.000 1.197 41 H CB 0.805 30.551 29.762 -0.026 0.000 1.835 41 H HN 0.483 nan 8.280 nan 0.000 0.567 42 N N -0.124 118.653 118.700 0.129 0.000 2.268 42 N HA 0.087 4.829 4.740 0.003 0.000 0.204 42 N C 1.088 176.663 175.510 0.109 0.000 1.124 42 N CA 0.226 53.312 53.050 0.060 0.000 0.838 42 N CB -0.093 38.412 38.487 0.029 0.000 0.994 42 N HN 1.143 nan 8.380 nan 0.000 0.489 43 G N 0.197 109.171 108.800 0.290 0.000 2.200 43 G HA2 -0.355 3.607 3.960 0.003 0.000 0.268 43 G HA3 -0.355 3.607 3.960 0.003 0.000 0.268 43 G C -0.196 174.748 174.900 0.073 0.000 0.986 43 G CA 0.907 46.135 45.100 0.215 0.000 0.677 43 G HN 0.546 nan 8.290 nan 0.000 0.532 44 K N -0.976 119.455 120.400 0.052 0.000 2.166 44 K HA 0.708 5.030 4.320 0.003 0.000 0.245 44 K C -0.645 175.958 176.600 0.006 0.000 0.967 44 K CA -1.145 55.154 56.287 0.019 0.000 0.863 44 K CB 2.100 34.611 32.500 0.018 0.000 1.107 44 K HN 0.064 nan 8.250 nan 0.000 0.436 45 L N 2.376 123.602 121.223 0.005 0.000 2.265 45 L HA 0.310 4.652 4.340 0.003 0.000 0.289 45 L C -1.145 175.753 176.870 0.047 0.000 1.033 45 L CA -0.064 54.790 54.840 0.024 0.000 0.814 45 L CB 0.470 42.539 42.059 0.017 0.000 1.203 45 L HN 0.691 nan 8.230 nan 0.000 0.423 46 c N 3.494 122.139 118.600 0.075 0.000 2.505 46 c HA 0.716 5.288 4.570 0.003 0.000 0.358 46 c C 0.164 174.333 174.090 0.133 0.000 1.226 46 c CA -0.993 55.379 56.329 0.071 0.000 1.900 46 c CB 1.752 44.287 42.510 0.042 0.000 2.306 46 c HN 0.905 nan 8.230 nan 0.000 0.512 47 R N 0.436 120.994 120.500 0.096 0.000 2.528 47 R HA 0.695 5.037 4.340 0.003 0.000 0.271 47 R C -1.325 175.056 176.300 0.135 0.000 1.056 47 R CA -0.445 55.730 56.100 0.125 0.000 1.117 47 R CB 0.343 30.681 30.300 0.063 0.000 1.085 47 R HN 0.490 nan 8.270 nan 0.000 0.530 48 L N 2.310 123.639 121.223 0.176 0.000 2.301 48 L HA 0.217 4.559 4.340 0.003 0.000 0.278 48 L C -0.469 176.457 176.870 0.094 0.000 1.022 48 L CA 0.462 55.391 54.840 0.149 0.000 0.854 48 L CB 1.087 43.287 42.059 0.235 0.000 1.226 48 L HN 0.967 nan 8.230 nan 0.000 0.429 49 S N 3.553 119.289 115.700 0.059 0.000 3.641 49 S HA -0.161 4.311 4.470 0.003 0.000 0.346 49 S C 1.198 175.812 174.600 0.024 0.000 1.074 49 S CA 1.270 59.490 58.200 0.032 0.000 1.026 49 S CB -1.545 61.667 63.200 0.020 0.000 0.908 49 S HN 1.506 nan 8.310 nan 0.000 0.479 50 G N -0.670 108.149 108.800 0.032 0.000 2.234 50 G HA2 -0.253 3.709 3.960 0.003 0.000 0.235 50 G HA3 -0.253 3.709 3.960 0.003 0.000 0.235 50 G C -0.005 174.911 174.900 0.028 0.000 0.997 50 G CA 0.023 45.137 45.100 0.023 0.000 0.623 50 G HN 0.712 nan 8.290 nan 0.000 0.514 51 I N 2.804 123.398 120.570 0.040 0.000 2.404 51 I HA 0.401 4.573 4.170 0.003 0.000 0.293 51 I C -2.147 174.009 176.117 0.065 0.000 0.992 51 I CA -2.512 58.813 61.300 0.042 0.000 1.149 51 I CB 2.258 40.274 38.000 0.026 0.000 1.315 51 I HN -0.095 nan 8.210 nan 0.000 0.446 52 P HA 0.359 nan 4.420 nan 0.000 0.278 52 P C -2.713 174.531 177.300 -0.094 0.000 1.266 52 P CA -2.008 61.084 63.100 -0.012 0.000 0.807 52 P CB -0.067 31.617 31.700 -0.026 0.000 1.094 53 P HA 0.235 nan 4.420 nan 0.000 0.286 53 P C -0.743 176.285 177.300 -0.453 0.000 1.261 53 P CA -0.557 62.138 63.100 -0.675 0.000 0.821 53 P CB 0.367 31.316 31.700 -1.252 0.000 1.013 54 L N 2.688 123.563 121.223 -0.579 0.000 2.433 54 L HA 0.122 4.464 4.340 0.003 0.000 0.275 54 L C 0.045 176.493 176.870 -0.703 0.000 1.128 54 L CA 0.663 55.020 54.840 -0.805 0.000 0.875 54 L CB -0.656 40.415 42.059 -1.647 0.000 1.171 54 L HN 0.301 nan 8.230 nan 0.000 0.463 55 E N 5.887 125.762 120.200 -0.541 0.000 2.081 55 E HA 0.170 4.522 4.350 0.003 0.000 0.281 55 E C 0.400 176.726 176.600 -0.457 0.000 0.986 55 E CA -0.187 55.956 56.400 -0.428 0.000 0.796 55 E CB 1.069 30.593 29.700 -0.293 0.000 1.085 55 E HN 0.707 nan 8.360 nan 0.000 0.398 56 L N 2.824 123.780 121.223 -0.446 0.000 2.591 56 L HA 0.126 4.468 4.340 0.003 0.000 0.228 56 L C 1.345 178.054 176.870 -0.268 0.000 1.133 56 L CA 0.204 54.784 54.840 -0.433 0.000 0.880 56 L CB -0.636 41.165 42.059 -0.431 0.000 1.033 56 L HN 0.883 nan 8.230 nan 0.000 0.450 57 G N 2.120 110.789 108.800 -0.219 0.000 2.622 57 G HA2 -0.390 3.572 3.960 0.003 0.000 0.307 57 G HA3 -0.390 3.572 3.960 0.003 0.000 0.307 57 G C 0.127 174.953 174.900 -0.123 0.000 1.226 57 G CA 0.472 45.484 45.100 -0.147 0.000 0.997 57 G HN 0.542 nan 8.290 nan 0.000 0.551 58 D N 0.334 120.679 120.400 -0.092 0.000 3.068 58 D HA 0.465 5.108 4.640 0.003 0.000 0.327 58 D C 0.156 176.420 176.300 -0.059 0.000 1.361 58 D CA -0.197 53.760 54.000 -0.072 0.000 0.877 58 D CB -0.497 40.273 40.800 -0.050 0.000 1.088 58 D HN 0.534 nan 8.370 nan 0.000 0.489 59 c N 0.403 118.956 118.600 -0.078 0.000 2.486 59 c HA 0.798 5.370 4.570 0.003 0.000 0.348 59 c C 0.672 174.726 174.090 -0.061 0.000 1.203 59 c CA -0.559 55.741 56.329 -0.047 0.000 1.911 59 c CB 1.580 44.073 42.510 -0.029 0.000 2.340 59 c HN 0.559 nan 8.230 nan 0.000 0.511 60 S N 0.445 116.133 115.700 -0.019 0.000 2.687 60 S HA 0.525 4.997 4.470 0.003 0.000 0.283 60 S C 0.764 175.367 174.600 0.005 0.000 1.170 60 S CA -0.528 57.664 58.200 -0.013 0.000 1.008 60 S CB 0.460 63.677 63.200 0.027 0.000 1.026 60 S HN 0.563 nan 8.310 nan 0.000 0.541 61 I N 1.199 121.764 120.570 -0.009 0.000 2.264 61 I HA -0.201 3.971 4.170 0.003 0.000 0.248 61 I C 2.773 178.899 176.117 0.014 0.000 1.111 61 I CA 1.792 63.104 61.300 0.020 0.000 1.382 61 I CB -0.703 37.225 38.000 -0.120 0.000 1.060 61 I HN 0.893 nan 8.210 nan 0.000 0.418 62 A N 0.496 123.288 122.820 -0.047 0.000 1.858 62 A HA -0.145 4.177 4.320 0.003 0.000 0.216 62 A C 2.473 179.976 177.584 -0.136 0.000 1.190 62 A CA 1.888 53.768 52.037 -0.261 0.000 0.617 62 A CB -1.573 17.136 19.000 -0.485 0.000 0.827 62 A HN 0.449 nan 8.150 nan 0.000 0.443 63 G N -1.580 107.200 108.800 -0.032 0.000 2.442 63 G HA2 -0.302 3.660 3.960 0.003 0.000 0.219 63 G HA3 -0.302 3.660 3.960 0.003 0.000 0.219 63 G C 1.378 176.327 174.900 0.081 0.000 1.141 63 G CA 1.244 46.371 45.100 0.045 0.000 0.763 63 G HN 0.709 nan 8.290 nan 0.000 0.554 64 W N 1.262 122.488 121.300 -0.122 0.000 2.378 64 W HA 0.056 4.718 4.660 0.003 0.000 0.313 64 W C 2.315 178.767 176.519 -0.112 0.000 1.197 64 W CA 1.240 58.509 57.345 -0.128 0.000 1.304 64 W CB -0.595 28.746 29.460 -0.198 0.000 1.148 64 W HN 0.124 nan 8.180 nan 0.000 0.494 65 L N 0.265 121.257 121.223 -0.385 0.000 2.083 65 L HA -0.225 4.117 4.340 0.003 0.000 0.209 65 L C 2.561 179.283 176.870 -0.247 0.000 1.083 65 L CA 1.215 55.709 54.840 -0.578 0.000 0.752 65 L CB -1.009 40.754 42.059 -0.495 0.000 0.899 65 L HN 0.062 nan 8.230 nan 0.000 0.433 66 L N -0.410 120.661 121.223 -0.253 0.000 2.109 66 L HA -0.013 4.329 4.340 0.003 0.000 0.207 66 L C 1.314 178.123 176.870 -0.102 0.000 1.086 66 L CA 0.949 55.584 54.840 -0.341 0.000 0.760 66 L CB -0.583 40.944 42.059 -0.887 0.000 0.910 66 L HN 0.533 nan 8.230 nan 0.000 0.437 67 G N 0.598 109.390 108.800 -0.014 0.000 2.215 67 G HA2 -0.228 3.734 3.960 0.003 0.000 0.198 67 G HA3 -0.228 3.734 3.960 0.003 0.000 0.198 67 G C -0.045 174.931 174.900 0.126 0.000 1.047 67 G CA -0.248 44.881 45.100 0.049 0.000 0.747 67 G HN 0.301 nan 8.290 nan 0.000 0.495 68 N N 0.519 119.338 118.700 0.198 0.000 2.292 68 N HA 0.073 4.815 4.740 0.003 0.000 0.258 68 N C -0.475 175.057 175.510 0.036 0.000 1.261 68 N CA -0.495 52.623 53.050 0.113 0.000 0.845 68 N CB 1.059 39.624 38.487 0.131 0.000 1.064 68 N HN 0.128 nan 8.380 nan 0.000 0.471 69 P HA -0.062 nan 4.420 nan 0.000 0.222 69 P C 0.508 177.814 177.300 0.011 0.000 1.147 69 P CA 0.954 64.054 63.100 0.001 0.000 0.790 69 P CB 0.311 32.003 31.700 -0.013 0.000 0.780 70 E N -1.434 118.772 120.200 0.009 0.000 2.478 70 E HA -0.044 4.309 4.350 0.003 0.000 0.198 70 E C 0.659 177.271 176.600 0.018 0.000 1.046 70 E CA 0.521 56.927 56.400 0.011 0.000 0.870 70 E CB -0.811 28.893 29.700 0.007 0.000 0.818 70 E HN 0.278 nan 8.360 nan 0.000 0.527 71 c N 1.285 119.907 118.600 0.037 0.000 2.563 71 c HA 0.220 4.792 4.570 0.003 0.000 0.307 71 c C 1.469 175.597 174.090 0.064 0.000 1.371 71 c CA -0.899 55.464 56.329 0.055 0.000 1.772 71 c CB -0.634 41.939 42.510 0.106 0.000 2.283 71 c HN 0.203 nan 8.230 nan 0.000 0.570 72 D N 1.896 122.320 120.400 0.040 0.000 2.091 72 D HA -0.028 4.614 4.640 0.003 0.000 0.199 72 D C 2.183 178.502 176.300 0.031 0.000 0.980 72 D CA 1.272 55.294 54.000 0.037 0.000 0.831 72 D CB 0.035 40.851 40.800 0.026 0.000 0.987 72 D HN 0.487 nan 8.370 nan 0.000 0.460 73 R N 1.427 121.937 120.500 0.017 0.000 4.779 73 R HA 0.122 4.464 4.340 0.003 0.000 0.217 73 R C 1.267 177.564 176.300 -0.005 0.000 1.934 73 R CA 0.024 56.128 56.100 0.006 0.000 1.623 73 R CB -1.506 28.793 30.300 -0.002 0.000 1.364 73 R HN 0.107 nan 8.270 nan 0.000 0.799 74 L N -0.275 120.954 121.223 0.010 0.000 2.168 74 L HA 0.291 4.633 4.340 0.003 0.000 0.203 74 L C 0.633 177.474 176.870 -0.049 0.000 1.078 74 L CA 1.554 56.381 54.840 -0.022 0.000 0.780 74 L CB -0.614 41.462 42.059 0.028 0.000 0.939 74 L HN 0.873 nan 8.230 nan 0.000 0.451 75 L N -0.219 121.003 121.223 -0.001 0.000 2.456 75 L HA -0.183 4.159 4.340 0.003 0.000 0.574 75 L C -0.856 176.006 176.870 -0.014 0.000 1.000 75 L CA 0.683 55.519 54.840 -0.006 0.000 1.269 75 L CB -1.348 40.687 42.059 -0.039 0.000 1.865 75 L HN 0.187 nan 8.230 nan 0.000 0.941 76 S N 4.646 120.387 115.700 0.067 0.000 2.733 76 S HA 0.778 5.250 4.470 0.003 0.000 0.307 76 S C 0.106 174.804 174.600 0.163 0.000 1.127 76 S CA -0.137 58.138 58.200 0.124 0.000 1.097 76 S CB 0.829 64.233 63.200 0.339 0.000 1.003 76 S HN 1.805 nan 8.310 nan 0.000 0.477 77 V N 4.284 124.275 119.914 0.128 0.000 3.139 77 V HA 0.444 4.566 4.120 0.003 0.000 0.307 77 V C -1.983 174.316 176.094 0.342 0.000 1.095 77 V CA -1.002 61.413 62.300 0.191 0.000 1.160 77 V CB -0.026 31.892 31.823 0.158 0.000 1.003 77 V HN 0.681 nan 8.190 nan 0.000 0.489 78 P HA 0.259 nan 4.420 nan 0.000 0.261 78 P C 0.557 177.914 177.300 0.095 0.000 1.268 78 P CA 0.394 63.623 63.100 0.215 0.000 0.833 78 P CB 0.680 32.472 31.700 0.154 0.000 1.231 79 E N -1.075 119.180 120.200 0.092 0.000 2.949 79 E HA 0.238 4.590 4.350 0.003 0.000 0.182 79 E C -0.875 175.557 176.600 -0.280 0.000 1.154 79 E CA -0.270 56.063 56.400 -0.111 0.000 1.205 79 E CB 0.128 29.815 29.700 -0.022 0.000 1.865 79 E HN -0.042 nan 8.360 nan 0.000 0.516 80 W N 0.921 122.177 121.300 -0.073 0.000 3.078 80 W HA -0.252 4.410 4.660 0.003 0.000 0.451 80 W C -0.104 176.360 176.519 -0.091 0.000 1.852 80 W CA 0.543 57.809 57.345 -0.132 0.000 0.459 80 W CB -1.423 27.902 29.460 -0.226 0.000 2.859 80 W HN 0.118 nan 8.180 nan 0.000 0.416 81 S N 2.214 118.029 115.700 0.191 0.000 2.512 81 S HA 0.407 4.879 4.470 0.003 0.000 0.216 81 S C 0.015 174.858 174.600 0.404 0.000 1.006 81 S CA 0.628 58.950 58.200 0.202 0.000 0.915 81 S CB 0.109 63.444 63.200 0.226 0.000 0.824 81 S HN 1.520 nan 8.310 nan 0.000 0.497 82 Y N -1.298 119.122 120.300 0.200 0.000 2.750 82 Y HA 0.746 5.298 4.550 0.003 0.000 0.335 82 Y C -1.631 174.254 175.900 -0.024 0.000 1.252 82 Y CA -1.830 56.334 58.100 0.108 0.000 1.064 82 Y CB 0.667 39.152 38.460 0.042 0.000 1.321 82 Y HN -0.047 nan 8.280 nan 0.000 0.451 83 I N 2.277 122.797 120.570 -0.084 0.000 2.530 83 I HA 0.568 4.740 4.170 0.003 0.000 0.297 83 I C -1.111 174.870 176.117 -0.227 0.000 1.011 83 I CA -1.385 59.702 61.300 -0.354 0.000 1.107 83 I CB 2.125 39.900 38.000 -0.375 0.000 1.285 83 I HN 0.442 nan 8.210 nan 0.000 0.436 84 V N 4.953 124.670 119.914 -0.328 0.000 2.417 84 V HA 0.462 4.584 4.120 0.003 0.000 0.291 84 V C -0.277 175.674 176.094 -0.238 0.000 1.024 84 V CA -0.415 61.758 62.300 -0.212 0.000 0.861 84 V CB 1.720 33.415 31.823 -0.213 0.000 0.985 84 V HN 0.765 nan 8.190 nan 0.000 0.436 85 E N 3.490 123.588 120.200 -0.171 0.000 2.366 85 E HA 0.435 4.787 4.350 0.003 0.000 0.278 85 E C -1.176 175.358 176.600 -0.111 0.000 0.923 85 E CA -0.869 55.433 56.400 -0.164 0.000 0.761 85 E CB 2.204 31.802 29.700 -0.171 0.000 1.231 85 E HN 0.593 nan 8.360 nan 0.000 0.443 86 K N 1.962 122.305 120.400 -0.095 0.000 2.202 86 K HA 0.029 4.351 4.320 0.003 0.000 0.264 86 K C 0.719 177.289 176.600 -0.049 0.000 1.010 86 K CA -0.140 56.108 56.287 -0.066 0.000 0.940 86 K CB 0.865 33.330 32.500 -0.057 0.000 0.983 86 K HN 0.526 nan 8.250 nan 0.000 0.475 87 E N 1.358 121.538 120.200 -0.035 0.000 2.097 87 E HA -0.252 4.100 4.350 0.003 0.000 0.196 87 E C 0.086 176.679 176.600 -0.012 0.000 1.000 87 E CA 1.605 57.993 56.400 -0.020 0.000 0.804 87 E CB 0.058 29.752 29.700 -0.010 0.000 0.740 87 E HN 0.480 nan 8.360 nan 0.000 0.454 88 N N -0.043 118.650 118.700 -0.012 0.000 2.648 88 N HA 0.247 4.989 4.740 0.003 0.000 0.261 88 N C -2.913 172.592 175.510 -0.009 0.000 1.138 88 N CA -1.883 51.166 53.050 -0.002 0.000 0.804 88 N CB 1.057 39.547 38.487 0.005 0.000 1.237 88 N HN -0.175 nan 8.380 nan 0.000 0.532 89 P HA 0.180 nan 4.420 nan 0.000 0.272 89 P C 0.716 178.012 177.300 -0.007 0.000 1.230 89 P CA -0.293 62.796 63.100 -0.019 0.000 0.788 89 P CB 0.947 32.632 31.700 -0.024 0.000 0.949 90 T N -2.118 112.430 114.554 -0.010 0.000 3.022 90 T HA 0.095 4.447 4.350 0.003 0.000 0.250 90 T C 0.304 175.008 174.700 0.007 0.000 1.060 90 T CA 0.168 62.267 62.100 -0.001 0.000 1.013 90 T CB -0.424 68.441 68.868 -0.005 0.000 0.982 90 T HN 0.203 nan 8.240 nan 0.000 0.508 91 N N 1.635 120.339 118.700 0.007 0.000 2.776 91 N HA 0.419 5.161 4.740 0.003 0.000 0.245 91 N C 0.242 175.773 175.510 0.036 0.000 1.121 91 N CA -0.208 52.855 53.050 0.022 0.000 0.852 91 N CB 1.568 40.065 38.487 0.017 0.000 1.142 91 N HN 0.471 nan 8.380 nan 0.000 0.514 92 G N 0.454 109.283 108.800 0.048 0.000 3.345 92 G HA2 0.318 4.280 3.960 0.003 0.000 0.202 92 G HA3 0.318 4.280 3.960 0.003 0.000 0.202 92 G C -0.037 174.937 174.900 0.123 0.000 1.740 92 G CA -0.373 44.757 45.100 0.050 0.000 0.806 92 G HN 0.353 nan 8.290 nan 0.000 0.718 93 L N 2.663 123.965 121.223 0.132 0.000 2.454 93 L HA 0.138 4.480 4.340 0.003 0.000 0.284 93 L C 1.851 178.876 176.870 0.258 0.000 1.139 93 L CA -0.862 54.152 54.840 0.289 0.000 0.911 93 L CB 0.285 42.495 42.059 0.251 0.000 1.262 93 L HN 0.634 nan 8.230 nan 0.000 0.453 94 c N 1.078 119.809 118.600 0.219 0.000 2.413 94 c HA -0.188 4.385 4.570 0.003 0.000 0.277 94 c C 1.210 175.374 174.090 0.123 0.000 1.265 94 c CA -0.109 56.268 56.329 0.081 0.000 1.752 94 c CB -1.098 41.382 42.510 -0.051 0.000 1.998 94 c HN 0.640 nan 8.230 nan 0.000 0.489 95 Y N 3.933 124.309 120.300 0.127 0.000 2.350 95 Y HA 0.457 5.009 4.550 0.003 0.000 0.340 95 Y C -2.197 173.858 175.900 0.257 0.000 1.006 95 Y CA -2.712 55.515 58.100 0.211 0.000 1.166 95 Y CB 0.561 39.198 38.460 0.296 0.000 1.168 95 Y HN 0.120 nan 8.280 nan 0.000 0.502 96 P HA 0.279 nan 4.420 nan 0.000 0.267 96 P C -0.228 177.239 177.300 0.279 0.000 1.200 96 P CA 0.424 63.611 63.100 0.145 0.000 0.772 96 P CB 0.840 32.545 31.700 0.008 0.000 0.855 97 G N 0.322 109.244 108.800 0.204 0.000 2.324 97 G HA2 0.450 4.412 3.960 0.003 0.000 0.293 97 G HA3 0.450 4.412 3.960 0.003 0.000 0.293 97 G C -1.152 173.825 174.900 0.128 0.000 1.297 97 G CA -0.293 44.907 45.100 0.168 0.000 0.853 97 G HN 0.604 nan 8.290 nan 0.000 0.535 98 S N -1.461 114.293 115.700 0.090 0.000 2.798 98 S HA 0.883 5.355 4.470 0.003 0.000 0.312 98 S C -1.195 173.483 174.600 0.130 0.000 1.122 98 S CA -0.848 57.407 58.200 0.093 0.000 0.949 98 S CB 2.299 65.549 63.200 0.083 0.000 1.235 98 S HN 1.238 nan 8.310 nan 0.000 0.552 99 F N 1.375 121.307 119.950 -0.030 0.000 2.941 99 F HA 0.392 4.921 4.527 0.003 0.000 0.359 99 F C -0.516 175.350 175.800 0.110 0.000 1.231 99 F CA -0.729 57.272 58.000 0.002 0.000 1.089 99 F CB 1.207 40.068 39.000 -0.232 0.000 1.407 99 F HN 0.531 nan 8.300 nan 0.000 0.538 100 N N 4.895 123.718 118.700 0.206 0.000 2.412 100 N HA -0.031 4.711 4.740 0.003 0.000 0.254 100 N C -0.188 175.591 175.510 0.449 0.000 1.232 100 N CA 1.079 54.262 53.050 0.222 0.000 0.880 100 N CB 0.378 38.887 38.487 0.037 0.000 1.076 100 N HN 0.651 nan 8.380 nan 0.000 0.458 101 D N 0.789 121.411 120.400 0.371 0.000 2.708 101 D HA -0.253 4.389 4.640 0.003 0.000 0.236 101 D C 0.759 177.420 176.300 0.601 0.000 1.146 101 D CA 0.485 54.753 54.000 0.447 0.000 0.662 101 D CB -1.015 40.035 40.800 0.417 0.000 1.059 101 D HN 0.603 nan 8.370 nan 0.000 0.428 102 Y N 0.811 121.296 120.300 0.308 0.000 2.128 102 Y HA -0.200 4.352 4.550 0.003 0.000 0.284 102 Y C 2.118 178.015 175.900 -0.004 0.000 1.154 102 Y CA 2.301 60.466 58.100 0.108 0.000 1.149 102 Y CB -0.003 38.478 38.460 0.037 0.000 0.976 102 Y HN 0.026 nan 8.280 nan 0.000 0.505 103 E N 0.025 120.214 120.200 -0.018 0.000 2.110 103 E HA -0.157 4.195 4.350 0.003 0.000 0.193 103 E C 2.128 178.673 176.600 -0.092 0.000 0.988 103 E CA 1.365 57.664 56.400 -0.169 0.000 0.804 103 E CB -0.172 29.476 29.700 -0.086 0.000 0.745 103 E HN 0.444 nan 8.360 nan 0.000 0.458 104 E N 0.088 120.332 120.200 0.074 0.000 2.110 104 E HA -0.162 4.190 4.350 0.003 0.000 0.193 104 E C 2.086 178.735 176.600 0.082 0.000 0.988 104 E CA 0.546 57.043 56.400 0.162 0.000 0.804 104 E CB -0.190 29.705 29.700 0.326 0.000 0.745 104 E HN 0.193 nan 8.360 nan 0.000 0.458 105 L N 1.817 122.977 121.223 -0.105 0.000 2.046 105 L HA -0.164 4.178 4.340 0.003 0.000 0.208 105 L C 1.994 178.600 176.870 -0.440 0.000 1.077 105 L CA 1.827 56.293 54.840 -0.624 0.000 0.747 105 L CB -0.263 41.203 42.059 -0.990 0.000 0.896 105 L HN -0.085 nan 8.230 nan 0.000 0.432 106 K N -1.332 118.803 120.400 -0.442 0.000 2.026 106 K HA -0.240 4.082 4.320 0.003 0.000 0.208 106 K C 2.220 178.694 176.600 -0.210 0.000 1.048 106 K CA 1.518 57.569 56.287 -0.394 0.000 0.929 106 K CB -0.680 31.509 32.500 -0.518 0.000 0.713 106 K HN 0.542 nan 8.250 nan 0.000 0.439 107 H N 1.544 120.486 119.070 -0.213 0.000 2.387 107 H HA -0.086 4.472 4.556 0.004 0.000 0.299 107 H C 2.050 177.336 175.328 -0.070 0.000 1.099 107 H CA 1.093 57.069 56.048 -0.121 0.000 1.315 107 H CB 0.026 29.735 29.762 -0.087 0.000 1.380 107 H HN 0.153 nan 8.280 nan 0.000 0.513 108 L N 0.687 121.880 121.223 -0.050 0.000 2.017 108 L HA -0.151 4.191 4.340 0.003 0.000 0.208 108 L C 1.895 178.708 176.870 -0.095 0.000 1.073 108 L CA 1.160 55.968 54.840 -0.053 0.000 0.745 108 L CB -0.215 41.817 42.059 -0.045 0.000 0.894 108 L HN 0.266 nan 8.230 nan 0.000 0.432 109 L N -0.854 120.305 121.223 -0.107 0.000 2.645 109 L HA -0.063 4.279 4.340 0.003 0.000 0.235 109 L C 2.162 179.093 176.870 0.101 0.000 1.150 109 L CA -0.024 54.813 54.840 -0.005 0.000 0.911 109 L CB -0.328 41.698 42.059 -0.056 0.000 1.077 109 L HN 0.211 nan 8.230 nan 0.000 0.438 110 T N -1.083 113.453 114.554 -0.030 0.000 2.867 110 T HA -0.058 4.294 4.350 0.003 0.000 0.268 110 T C 0.888 175.685 174.700 0.161 0.000 1.057 110 T CA 1.202 63.302 62.100 -0.001 0.000 1.136 110 T CB 0.102 68.875 68.868 -0.157 0.000 0.874 110 T HN 0.524 nan 8.240 nan 0.000 0.466 111 S N -0.992 114.736 115.700 0.047 0.000 2.579 111 S HA 0.746 5.218 4.470 0.003 0.000 0.272 111 S C -1.399 172.998 174.600 -0.338 0.000 1.141 111 S CA -0.776 57.366 58.200 -0.096 0.000 0.843 111 S CB 2.298 65.462 63.200 -0.060 0.000 1.122 111 S HN 0.009 nan 8.310 nan 0.000 0.468 112 V N 1.208 120.746 119.914 -0.627 0.000 3.147 112 V HA 0.427 4.549 4.120 0.003 0.000 0.299 112 V C 1.295 177.116 176.094 -0.455 0.000 1.302 112 V CA -0.114 61.806 62.300 -0.633 0.000 1.015 112 V CB 2.401 33.529 31.823 -1.158 0.000 1.086 112 V HN 1.242 nan 8.190 nan 0.000 0.437 113 T N -0.691 113.725 114.554 -0.229 0.000 2.668 113 T HA -0.022 4.330 4.350 0.003 0.000 0.262 113 T C 0.561 175.231 174.700 -0.049 0.000 1.045 113 T CA 1.607 63.650 62.100 -0.095 0.000 1.152 113 T CB -0.230 68.643 68.868 0.008 0.000 0.864 113 T HN 0.984 nan 8.240 nan 0.000 0.419 114 H N -0.146 118.843 119.070 -0.134 0.000 4.073 114 H HA -0.124 4.434 4.556 0.003 0.000 0.373 114 H C -1.706 173.635 175.328 0.022 0.000 0.989 114 H CA 0.243 56.258 56.048 -0.055 0.000 1.163 114 H CB -1.277 28.469 29.762 -0.028 0.000 1.313 114 H HN 0.511 nan 8.280 nan 0.000 0.371 115 F N 4.991 124.538 119.950 -0.672 0.000 3.055 115 F HA 0.277 4.806 4.527 0.003 0.000 0.358 115 F C -1.533 174.125 175.800 -0.237 0.000 1.262 115 F CA -0.369 57.417 58.000 -0.357 0.000 1.172 115 F CB 1.060 39.968 39.000 -0.152 0.000 1.503 115 F HN 0.438 nan 8.300 nan 0.000 0.621 116 E N 6.272 126.080 120.200 -0.652 0.000 2.218 116 E HA 0.230 4.582 4.350 0.003 0.000 0.263 116 E C -1.265 175.117 176.600 -0.362 0.000 0.879 116 E CA -0.889 55.283 56.400 -0.379 0.000 0.762 116 E CB 1.522 31.092 29.700 -0.217 0.000 1.166 116 E HN 0.561 nan 8.360 nan 0.000 0.415 117 K N 5.273 125.511 120.400 -0.270 0.000 2.368 117 K HA 0.243 4.565 4.320 0.003 0.000 0.282 117 K C -0.736 175.713 176.600 -0.251 0.000 1.035 117 K CA 0.074 56.136 56.287 -0.375 0.000 0.973 117 K CB 0.417 32.724 32.500 -0.321 0.000 0.957 117 K HN 0.537 nan 8.250 nan 0.000 0.474 118 I N 3.799 124.217 120.570 -0.252 0.000 2.533 118 I HA 0.178 4.350 4.170 0.003 0.000 0.290 118 I C -0.313 175.782 176.117 -0.037 0.000 1.056 118 I CA -0.899 60.346 61.300 -0.092 0.000 1.057 118 I CB 2.123 40.052 38.000 -0.118 0.000 1.240 118 I HN 0.474 nan 8.210 nan 0.000 0.423 119 K N 6.355 126.760 120.400 0.008 0.000 2.363 119 K HA 0.250 4.572 4.320 0.003 0.000 0.289 119 K C 0.803 177.235 176.600 -0.280 0.000 1.063 119 K CA 0.087 56.225 56.287 -0.247 0.000 0.967 119 K CB 0.528 32.898 32.500 -0.216 0.000 0.987 119 K HN 0.715 nan 8.250 nan 0.000 0.473 120 I N 1.865 122.186 120.570 -0.416 0.000 4.312 120 I HA 0.172 4.344 4.170 0.003 0.000 0.324 120 I C -0.322 175.572 176.117 -0.371 0.000 1.298 120 I CA -0.154 60.815 61.300 -0.552 0.000 1.231 120 I CB 0.546 37.868 38.000 -1.128 0.000 1.152 120 I HN 0.368 nan 8.210 nan 0.000 0.421 121 L N 3.621 124.649 121.223 -0.325 0.000 2.470 121 L HA 0.539 4.881 4.340 0.003 0.000 0.256 121 L C -2.590 174.130 176.870 -0.249 0.000 1.357 121 L CA -1.545 53.144 54.840 -0.253 0.000 0.902 121 L CB 1.198 43.146 42.059 -0.184 0.000 1.121 121 L HN -0.102 nan 8.230 nan 0.000 0.507 122 P HA 0.014 nan 4.420 nan 0.000 0.261 122 P C 0.516 177.745 177.300 -0.118 0.000 1.173 122 P CA 0.279 63.270 63.100 -0.182 0.000 0.760 122 P CB 0.626 32.240 31.700 -0.144 0.000 0.783 123 R N 3.191 123.689 120.500 -0.004 0.000 2.097 123 R HA -0.183 4.159 4.340 0.003 0.000 0.236 123 R C 1.594 177.983 176.300 0.148 0.000 1.135 123 R CA 1.983 58.184 56.100 0.168 0.000 0.934 123 R CB -1.072 29.312 30.300 0.140 0.000 0.846 123 R HN 0.579 nan 8.270 nan 0.000 0.431 124 D N 0.960 121.395 120.400 0.058 0.000 2.389 124 D HA -0.195 4.447 4.640 0.003 0.000 0.221 124 D C 1.256 177.568 176.300 0.021 0.000 0.974 124 D CA 1.077 55.108 54.000 0.051 0.000 0.923 124 D CB -0.203 40.613 40.800 0.026 0.000 0.892 124 D HN 0.348 nan 8.370 nan 0.000 0.518 125 Q N -1.097 118.667 119.800 -0.060 0.000 2.403 125 Q HA 0.067 4.409 4.340 0.003 0.000 0.203 125 Q C -0.077 175.830 176.000 -0.154 0.000 0.932 125 Q CA -0.068 55.654 55.803 -0.134 0.000 0.945 125 Q CB -0.022 28.580 28.738 -0.225 0.000 1.045 125 Q HN 0.395 nan 8.270 nan 0.000 0.511 126 W N 0.603 121.895 121.300 -0.014 0.000 1.606 126 W HA 0.052 4.714 4.660 0.003 0.000 0.455 126 W C 1.541 178.084 176.519 0.040 0.000 0.711 126 W CA -0.074 57.274 57.345 0.006 0.000 1.876 126 W CB 0.172 29.616 29.460 -0.026 0.000 1.776 126 W HN 0.045 nan 8.180 nan 0.000 0.229 127 T N 0.215 114.878 114.554 0.182 0.000 2.833 127 T HA -0.237 4.115 4.350 0.003 0.000 0.269 127 T C 1.552 176.300 174.700 0.079 0.000 1.054 127 T CA 1.672 63.832 62.100 0.100 0.000 1.135 127 T CB 0.226 69.119 68.868 0.041 0.000 0.869 127 T HN 0.384 nan 8.240 nan 0.000 0.466 128 Q N -0.476 119.379 119.800 0.092 0.000 2.360 128 Q HA 0.149 4.491 4.340 0.003 0.000 0.202 128 Q C 0.214 176.031 176.000 -0.305 0.000 0.915 128 Q CA 0.162 55.906 55.803 -0.099 0.000 0.943 128 Q CB 0.318 28.959 28.738 -0.162 0.000 1.064 128 Q HN 0.675 nan 8.270 nan 0.000 0.511 129 H N -1.109 117.942 119.070 -0.032 0.000 2.754 129 H HA 0.379 4.937 4.556 0.004 0.000 0.352 129 H C -0.425 174.867 175.328 -0.059 0.000 1.213 129 H CA -0.609 55.368 56.048 -0.118 0.000 1.244 129 H CB 1.832 31.442 29.762 -0.254 0.000 1.843 129 H HN -0.138 nan 8.280 nan 0.000 0.587 130 T N 0.256 114.840 114.554 0.049 0.000 2.902 130 T HA 0.213 4.565 4.350 0.003 0.000 0.283 130 T C 0.800 175.490 174.700 -0.016 0.000 1.009 130 T CA -0.330 61.772 62.100 0.004 0.000 1.051 130 T CB 1.509 70.354 68.868 -0.037 0.000 0.999 130 T HN 0.563 nan 8.240 nan 0.000 0.474 131 T N 0.583 115.133 114.554 -0.008 0.000 2.964 131 T HA 0.048 4.400 4.350 0.003 0.000 0.250 131 T C 1.655 176.353 174.700 -0.005 0.000 0.982 131 T CA 0.135 62.239 62.100 0.007 0.000 0.959 131 T CB 0.161 69.071 68.868 0.070 0.000 1.141 131 T HN 0.773 nan 8.240 nan 0.000 0.494 132 T N 1.152 115.690 114.554 -0.028 0.000 3.792 132 T HA 0.397 4.749 4.350 0.003 0.000 0.233 132 T C 0.765 175.396 174.700 -0.116 0.000 0.860 132 T CA -0.517 61.563 62.100 -0.035 0.000 0.915 132 T CB -0.518 68.334 68.868 -0.027 0.000 1.216 132 T HN 0.230 nan 8.240 nan 0.000 0.664 133 G N -0.279 108.407 108.800 -0.190 0.000 2.370 133 G HA2 0.597 4.559 3.960 0.003 0.000 0.272 133 G HA3 0.597 4.559 3.960 0.003 0.000 0.272 133 G C -0.025 174.703 174.900 -0.286 0.000 1.208 133 G CA -0.453 44.387 45.100 -0.433 0.000 0.856 133 G HN 0.726 nan 8.290 nan 0.000 0.500 134 G N -0.661 107.971 108.800 -0.280 0.000 2.682 134 G HA2 0.619 4.582 3.960 0.003 0.000 0.290 134 G HA3 0.619 4.582 3.960 0.003 0.000 0.290 134 G C -1.317 173.608 174.900 0.042 0.000 1.425 134 G CA -0.284 44.812 45.100 -0.006 0.000 0.807 134 G HN 0.882 nan 8.290 nan 0.000 0.482 135 S N -1.756 114.076 115.700 0.220 0.000 2.595 135 S HA 0.508 4.980 4.470 0.003 0.000 0.281 135 S C 0.965 175.661 174.600 0.160 0.000 1.117 135 S CA -0.596 57.751 58.200 0.245 0.000 0.873 135 S CB 2.084 65.591 63.200 0.512 0.000 1.108 135 S HN 0.622 nan 8.310 nan 0.000 0.477 136 R N 1.928 122.496 120.500 0.114 0.000 2.189 136 R HA 0.153 4.495 4.340 0.003 0.000 0.223 136 R C 1.965 178.306 176.300 0.068 0.000 1.092 136 R CA 1.972 58.114 56.100 0.070 0.000 0.989 136 R CB -0.802 29.524 30.300 0.045 0.000 0.876 136 R HN 0.650 nan 8.270 nan 0.000 0.457 137 A N -1.034 121.843 122.820 0.095 0.000 1.972 137 A HA -0.112 4.210 4.320 0.003 0.000 0.219 137 A C 1.302 178.918 177.584 0.052 0.000 1.169 137 A CA 1.402 53.474 52.037 0.057 0.000 0.635 137 A CB -0.329 18.687 19.000 0.027 0.000 0.810 137 A HN 0.409 nan 8.150 nan 0.000 0.446 138 c N 0.572 119.220 118.600 0.080 0.000 2.429 138 c HA 0.665 5.237 4.570 0.003 0.000 0.310 138 c C 1.102 175.207 174.090 0.026 0.000 1.446 138 c CA -0.923 55.409 56.329 0.005 0.000 1.747 138 c CB -1.810 40.659 42.510 -0.068 0.000 2.865 138 c HN 0.624 nan 8.230 nan 0.000 0.554 139 A N 1.131 123.970 122.820 0.030 0.000 2.425 139 A HA 0.596 4.918 4.320 0.003 0.000 0.249 139 A C 0.384 177.980 177.584 0.019 0.000 1.084 139 A CA 0.166 52.221 52.037 0.030 0.000 0.781 139 A CB 0.369 19.385 19.000 0.026 0.000 1.019 139 A HN 0.738 nan 8.150 nan 0.000 0.490 143 N N 1.433 120.144 118.700 0.017 0.000 2.509 143 N HA 0.561 5.303 4.740 0.003 0.000 0.287 143 N C -2.605 172.922 175.510 0.028 0.000 1.121 143 N CA -1.587 51.474 53.050 0.018 0.000 0.977 143 N CB 1.443 39.940 38.487 0.017 0.000 1.167 143 N HN -0.012 nan 8.380 nan 0.000 0.476 144 P HA 0.037 nan 4.420 nan 0.000 0.262 144 P C -0.417 176.922 177.300 0.066 0.000 1.182 144 P CA 0.392 63.520 63.100 0.046 0.000 0.761 144 P CB 0.722 32.437 31.700 0.024 0.000 0.795 145 S N 2.470 118.231 115.700 0.102 0.000 3.132 145 S HA 0.847 5.320 4.470 0.003 0.000 0.322 145 S C -1.667 173.093 174.600 0.266 0.000 1.124 145 S CA -0.355 57.929 58.200 0.139 0.000 0.906 145 S CB 0.492 63.745 63.200 0.088 0.000 1.349 145 S HN 0.275 nan 8.310 nan 0.000 0.686 146 F N 0.072 120.016 119.950 -0.010 0.000 2.799 146 F HA 0.478 5.007 4.527 0.003 0.000 0.316 146 F C -1.871 173.885 175.800 -0.073 0.000 1.155 146 F CA -1.599 56.365 58.000 -0.059 0.000 0.916 146 F CB 0.350 39.427 39.000 0.128 0.000 1.294 146 F HN 0.588 nan 8.300 nan 0.000 0.447 147 F N 4.443 123.875 119.950 -0.863 0.000 2.604 147 F HA 0.122 4.651 4.527 0.004 0.000 0.393 147 F C 1.679 177.336 175.800 -0.238 0.000 1.043 147 F CA 0.377 58.030 58.000 -0.578 0.000 1.227 147 F CB 0.310 38.833 39.000 -0.795 0.000 1.016 147 F HN 0.329 nan 8.300 nan 0.000 0.556 148 R N 1.761 122.306 120.500 0.075 0.000 2.189 148 R HA -0.079 4.263 4.340 0.003 0.000 0.218 148 R C 0.902 177.315 176.300 0.188 0.000 1.074 148 R CA 0.776 56.949 56.100 0.122 0.000 0.991 148 R CB -0.138 30.210 30.300 0.079 0.000 0.883 148 R HN 0.589 nan 8.270 nan 0.000 0.457 149 N N -0.344 118.452 118.700 0.160 0.000 2.280 149 N HA 0.074 4.816 4.740 0.003 0.000 0.192 149 N C 0.125 175.771 175.510 0.227 0.000 1.109 149 N CA 0.591 53.802 53.050 0.269 0.000 0.855 149 N CB 0.455 39.045 38.487 0.171 0.000 0.974 149 N HN 0.060 nan 8.380 nan 0.000 0.482 150 M N 0.251 119.960 119.600 0.181 0.000 2.705 150 M HA 0.439 4.921 4.480 0.003 0.000 0.311 150 M C -0.327 176.193 176.300 0.366 0.000 1.214 150 M CA -0.963 54.474 55.300 0.230 0.000 0.920 150 M CB 1.929 34.657 32.600 0.213 0.000 1.687 150 M HN -0.423 nan 8.290 nan 0.000 0.481 151 V N 1.163 121.265 119.914 0.314 0.000 2.531 151 V HA 0.321 4.443 4.120 0.003 0.000 0.301 151 V C -1.354 174.855 176.094 0.191 0.000 1.034 151 V CA -0.645 61.803 62.300 0.247 0.000 0.865 151 V CB 2.296 34.175 31.823 0.093 0.000 0.995 151 V HN 0.856 nan 8.190 nan 0.000 0.424 152 W N 7.074 128.318 121.300 -0.093 0.000 2.318 152 W HA 0.490 5.153 4.660 0.004 0.000 0.362 152 W C -0.512 175.871 176.519 -0.227 0.000 0.978 152 W CA -1.601 55.572 57.345 -0.288 0.000 1.509 152 W CB 0.456 29.502 29.460 -0.691 0.000 1.437 152 W HN 0.440 nan 8.180 nan 0.000 0.361 153 L N 7.089 128.365 121.223 0.088 0.000 2.477 153 L HA 0.157 4.499 4.340 0.003 0.000 0.272 153 L C 1.103 178.148 176.870 0.291 0.000 1.157 153 L CA 0.577 55.392 54.840 -0.042 0.000 0.889 153 L CB 0.067 41.891 42.059 -0.392 0.000 1.158 153 L HN 0.336 nan 8.230 nan 0.000 0.473 154 T N -0.075 114.594 114.554 0.192 0.000 2.742 154 T HA 0.427 4.779 4.350 0.003 0.000 0.282 154 T C -0.504 174.374 174.700 0.296 0.000 1.025 154 T CA -1.215 61.047 62.100 0.269 0.000 1.020 154 T CB 1.669 70.446 68.868 -0.152 0.000 1.317 154 T HN 0.532 nan 8.240 nan 0.000 0.538 155 K N 0.256 120.799 120.400 0.239 0.000 2.202 155 K HA 0.382 4.704 4.320 0.003 0.000 0.264 155 K C -0.547 176.073 176.600 0.033 0.000 1.010 155 K CA -0.781 55.625 56.287 0.198 0.000 0.940 155 K CB 0.748 33.338 32.500 0.150 0.000 0.983 155 K HN 0.620 nan 8.250 nan 0.000 0.475 156 K N 1.615 122.005 120.400 -0.017 0.000 2.473 156 K HA 0.207 4.529 4.320 0.003 0.000 0.246 156 K C 0.022 176.600 176.600 -0.038 0.000 1.011 156 K CA 0.242 56.499 56.287 -0.050 0.000 0.984 156 K CB 0.533 32.975 32.500 -0.097 0.000 1.250 156 K HN 0.999 nan 8.250 nan 0.000 0.454 157 G N 1.964 110.747 108.800 -0.028 0.000 3.127 157 G HA2 -0.336 3.626 3.960 0.003 0.000 0.280 157 G HA3 -0.336 3.626 3.960 0.003 0.000 0.280 157 G C 0.176 175.069 174.900 -0.012 0.000 1.491 157 G CA 0.389 45.476 45.100 -0.022 0.000 1.029 157 G HN 0.794 nan 8.290 nan 0.000 0.582 158 S N 0.167 115.865 115.700 -0.003 0.000 3.021 158 S HA 0.521 4.993 4.470 0.003 0.000 0.252 158 S C -0.241 174.377 174.600 0.030 0.000 0.996 158 S CA 0.406 58.613 58.200 0.012 0.000 1.084 158 S CB -0.002 63.202 63.200 0.006 0.000 1.021 158 S HN 0.782 nan 8.310 nan 0.000 0.566 159 N N 0.707 119.424 118.700 0.029 0.000 2.238 159 N HA 0.489 5.231 4.740 0.003 0.000 0.302 159 N C -2.185 173.369 175.510 0.074 0.000 1.072 159 N CA -0.662 52.413 53.050 0.042 0.000 0.792 159 N CB 1.921 40.404 38.487 -0.006 0.000 1.425 159 N HN 0.372 nan 8.380 nan 0.000 0.478 160 Y N 2.544 122.834 120.300 -0.016 0.000 2.535 160 Y HA 0.384 4.936 4.550 0.003 0.000 0.341 160 Y C -2.690 173.235 175.900 0.042 0.000 1.041 160 Y CA -1.648 56.458 58.100 0.010 0.000 1.307 160 Y CB 0.848 39.384 38.460 0.126 0.000 1.095 160 Y HN 0.477 nan 8.280 nan 0.000 0.534 161 P HA 0.087 nan 4.420 nan 0.000 0.282 161 P C -0.820 176.610 177.300 0.217 0.000 1.286 161 P CA -0.370 62.776 63.100 0.076 0.000 0.777 161 P CB 0.674 32.353 31.700 -0.035 0.000 1.184 162 V N -0.325 119.697 119.914 0.180 0.000 2.421 162 V HA 0.279 4.401 4.120 0.003 0.000 0.271 162 V C 0.722 176.938 176.094 0.203 0.000 1.031 162 V CA -0.530 61.878 62.300 0.179 0.000 1.032 162 V CB -0.906 31.003 31.823 0.144 0.000 1.009 162 V HN 0.585 nan 8.190 nan 0.000 0.477 163 A N 5.350 128.263 122.820 0.155 0.000 2.409 163 A HA 0.601 4.923 4.320 0.003 0.000 0.267 163 A C 0.290 178.000 177.584 0.210 0.000 1.127 163 A CA -0.286 51.812 52.037 0.102 0.000 0.795 163 A CB 0.184 18.953 19.000 -0.386 0.000 1.061 163 A HN 0.880 nan 8.150 nan 0.000 0.502 164 K N 2.921 123.487 120.400 0.276 0.000 2.731 164 K HA 0.383 4.705 4.320 0.003 0.000 0.257 164 K C -0.915 175.759 176.600 0.123 0.000 1.032 164 K CA -0.238 56.167 56.287 0.197 0.000 0.983 164 K CB 0.726 33.306 32.500 0.133 0.000 1.248 164 K HN 0.873 nan 8.250 nan 0.000 0.484 165 R N 1.023 121.608 120.500 0.141 0.000 2.867 165 R HA 0.565 4.907 4.340 0.003 0.000 0.268 165 R C -1.080 175.301 176.300 0.135 0.000 1.014 165 R CA -1.010 55.087 56.100 -0.005 0.000 0.946 165 R CB 2.225 32.319 30.300 -0.343 0.000 1.208 165 R HN 0.708 nan 8.270 nan 0.000 0.477 166 S N 0.188 115.935 115.700 0.079 0.000 2.618 166 S HA 0.555 5.027 4.470 0.003 0.000 0.277 166 S C -1.723 172.971 174.600 0.156 0.000 1.138 166 S CA -0.810 57.453 58.200 0.105 0.000 0.844 166 S CB 1.931 65.145 63.200 0.025 0.000 1.127 166 S HN 0.647 nan 8.310 nan 0.000 0.474 167 Y N 1.953 122.260 120.300 0.010 0.000 2.396 167 Y HA 0.555 5.107 4.550 0.003 0.000 0.332 167 Y C -1.124 174.774 175.900 -0.003 0.000 1.034 167 Y CA -0.699 57.404 58.100 0.006 0.000 1.057 167 Y CB 1.555 40.035 38.460 0.034 0.000 1.220 167 Y HN 0.895 nan 8.280 nan 0.000 0.440 168 N N 4.597 122.905 118.700 -0.654 0.000 2.434 168 N HA 0.081 4.823 4.740 0.003 0.000 0.272 168 N C -1.028 173.885 175.510 -0.994 0.000 1.040 168 N CA -0.109 52.610 53.050 -0.551 0.000 0.956 168 N CB 0.787 39.128 38.487 -0.243 0.000 1.108 168 N HN 0.804 nan 8.380 nan 0.000 0.481 169 N N 2.346 120.694 118.700 -0.587 0.000 2.466 169 N HA 0.004 4.746 4.740 0.003 0.000 0.263 169 N C 0.291 175.531 175.510 -0.449 0.000 1.178 169 N CA -0.030 52.772 53.050 -0.413 0.000 0.983 169 N CB -0.044 38.361 38.487 -0.137 0.000 1.331 169 N HN 0.533 nan 8.380 nan 0.000 0.500 170 T N -1.302 113.035 114.554 -0.363 0.000 3.145 170 T HA 0.018 4.370 4.350 0.003 0.000 0.255 170 T C 1.383 175.897 174.700 -0.311 0.000 1.039 170 T CA 0.122 62.015 62.100 -0.346 0.000 0.928 170 T CB -0.376 68.487 68.868 -0.007 0.000 1.029 170 T HN 0.309 nan 8.240 nan 0.000 0.554 171 S N 0.590 116.136 115.700 -0.257 0.000 2.562 171 S HA 0.356 4.828 4.470 0.003 0.000 0.221 171 S C 2.127 176.624 174.600 -0.172 0.000 0.975 171 S CA 0.438 58.562 58.200 -0.126 0.000 0.918 171 S CB -0.826 62.356 63.200 -0.030 0.000 0.772 171 S HN 1.155 nan 8.310 nan 0.000 0.531 172 G N 0.196 108.773 108.800 -0.372 0.000 2.184 172 G HA2 -0.259 3.703 3.960 0.003 0.000 0.264 172 G HA3 -0.259 3.703 3.960 0.003 0.000 0.264 172 G C -0.142 174.662 174.900 -0.160 0.000 0.975 172 G CA 0.545 45.482 45.100 -0.271 0.000 0.642 172 G HN 0.626 nan 8.290 nan 0.000 0.536 173 E N -0.540 119.580 120.200 -0.134 0.000 2.336 173 E HA 0.450 4.802 4.350 0.003 0.000 0.267 173 E C -0.018 176.555 176.600 -0.046 0.000 0.906 173 E CA -0.819 55.552 56.400 -0.049 0.000 0.781 173 E CB 1.282 31.004 29.700 0.036 0.000 1.261 173 E HN 0.251 nan 8.360 nan 0.000 0.436 174 Q N 1.876 121.678 119.800 0.004 0.000 2.330 174 Q HA 0.118 4.461 4.340 0.003 0.000 0.279 174 Q C -0.948 175.098 176.000 0.077 0.000 1.024 174 Q CA 0.615 56.442 55.803 0.040 0.000 0.900 174 Q CB 0.582 29.363 28.738 0.071 0.000 1.221 174 Q HN 0.410 nan 8.270 nan 0.000 0.396 175 M N 4.993 124.655 119.600 0.104 0.000 2.253 175 M HA 0.319 4.801 4.480 0.003 0.000 0.314 175 M C -1.662 174.768 176.300 0.216 0.000 1.019 175 M CA -0.958 54.424 55.300 0.137 0.000 0.932 175 M CB 1.142 33.816 32.600 0.124 0.000 1.606 175 M HN 0.624 nan 8.290 nan 0.000 0.430 176 L N 6.709 128.094 121.223 0.271 0.000 2.367 176 L HA 0.590 4.932 4.340 0.003 0.000 0.275 176 L C -1.454 175.655 176.870 0.399 0.000 1.129 176 L CA 0.392 55.452 54.840 0.367 0.000 0.839 176 L CB 0.475 42.752 42.059 0.364 0.000 1.133 176 L HN 0.695 nan 8.230 nan 0.000 0.453 177 I N 6.281 127.119 120.570 0.447 0.000 2.569 177 I HA 0.406 4.578 4.170 0.003 0.000 0.290 177 I C -0.781 175.684 176.117 0.580 0.000 1.088 177 I CA -0.509 61.063 61.300 0.453 0.000 1.047 177 I CB 1.995 40.241 38.000 0.410 0.000 1.237 177 I HN 0.526 nan 8.210 nan 0.000 0.421 178 I N 4.836 125.711 120.570 0.509 0.000 2.569 178 I HA 0.519 4.691 4.170 0.003 0.000 0.296 178 I C -1.102 175.313 176.117 0.497 0.000 1.028 178 I CA -0.482 61.069 61.300 0.417 0.000 1.082 178 I CB 2.019 40.164 38.000 0.243 0.000 1.264 178 I HN 0.688 nan 8.210 nan 0.000 0.429 179 W N 3.825 125.251 121.300 0.210 0.000 3.042 179 W HA 0.892 5.554 4.660 0.002 0.000 0.342 179 W C -1.054 175.516 176.519 0.084 0.000 1.240 179 W CA -0.967 56.469 57.345 0.151 0.000 1.166 179 W CB 1.026 30.595 29.460 0.182 0.000 1.469 179 W HN 0.598 nan 8.180 nan 0.000 0.579 180 G N 1.035 109.824 108.800 -0.019 0.000 2.660 180 G HA2 0.625 4.587 3.960 0.003 0.000 0.294 180 G HA3 0.625 4.587 3.960 0.003 0.000 0.294 180 G C -2.254 172.422 174.900 -0.373 0.000 1.369 180 G CA -1.174 43.556 45.100 -0.616 0.000 0.912 180 G HN 1.112 nan 8.290 nan 0.000 0.479 181 I N -0.027 120.249 120.570 -0.490 0.000 2.530 181 I HA 0.542 4.714 4.170 0.003 0.000 0.297 181 I C -0.577 175.220 176.117 -0.534 0.000 1.011 181 I CA -1.000 60.081 61.300 -0.365 0.000 1.107 181 I CB 2.054 39.940 38.000 -0.191 0.000 1.285 181 I HN 0.646 nan 8.210 nan 0.000 0.436 182 H N 6.522 125.331 119.070 -0.435 0.000 2.487 182 H HA 0.288 4.846 4.556 0.003 0.000 0.333 182 H C -1.737 173.555 175.328 -0.060 0.000 1.114 182 H CA -0.423 55.424 56.048 -0.335 0.000 1.310 182 H CB 1.060 30.727 29.762 -0.159 0.000 1.462 182 H HN 0.524 nan 8.280 nan 0.000 0.516 183 Y N 4.960 124.968 120.300 -0.486 0.000 2.447 183 Y HA 0.264 4.816 4.550 0.003 0.000 0.325 183 Y C -2.217 173.371 175.900 -0.520 0.000 0.976 183 Y CA -3.266 54.606 58.100 -0.379 0.000 1.280 183 Y CB 1.020 39.390 38.460 -0.151 0.000 1.104 183 Y HN 0.603 nan 8.280 nan 0.000 0.486 184 P HA 0.100 nan 4.420 nan 0.000 0.272 184 P C 0.672 177.989 177.300 0.028 0.000 1.240 184 P CA -0.017 63.023 63.100 -0.100 0.000 0.791 184 P CB 1.151 32.879 31.700 0.047 0.000 0.978 185 N N 0.573 119.325 118.700 0.086 0.000 2.409 185 N HA -0.067 4.675 4.740 0.003 0.000 0.179 185 N C -0.406 175.128 175.510 0.040 0.000 1.032 185 N CA 0.666 53.757 53.050 0.068 0.000 0.898 185 N CB 0.041 38.577 38.487 0.082 0.000 0.971 185 N HN 0.456 nan 8.380 nan 0.000 0.441 186 D N -2.955 117.469 120.400 0.040 0.000 2.694 186 D HA 0.073 4.715 4.640 0.003 0.000 0.260 186 D C -0.359 175.957 176.300 0.026 0.000 1.250 186 D CA -0.569 53.446 54.000 0.025 0.000 0.763 186 D CB 0.087 40.901 40.800 0.022 0.000 1.311 186 D HN -0.279 nan 8.370 nan 0.000 0.420 187 D N -0.038 120.373 120.400 0.018 0.000 2.190 187 D HA -0.142 4.500 4.640 0.003 0.000 0.200 187 D C 1.781 178.091 176.300 0.016 0.000 0.992 187 D CA 2.643 56.654 54.000 0.019 0.000 0.854 187 D CB -0.115 40.694 40.800 0.014 0.000 0.936 187 D HN 0.669 nan 8.370 nan 0.000 0.462 188 T N -1.113 113.448 114.554 0.011 0.000 2.812 188 T HA -0.113 4.239 4.350 0.003 0.000 0.264 188 T C 1.810 176.506 174.700 -0.007 0.000 1.042 188 T CA 1.047 63.148 62.100 0.002 0.000 1.140 188 T CB -0.249 68.619 68.868 0.000 0.000 0.870 188 T HN 0.217 nan 8.240 nan 0.000 0.445 189 E N 1.188 121.392 120.200 0.006 0.000 2.118 189 E HA -0.312 4.040 4.350 0.003 0.000 0.195 189 E C 2.372 178.950 176.600 -0.036 0.000 0.992 189 E CA 1.439 57.841 56.400 0.003 0.000 0.804 189 E CB -0.180 29.557 29.700 0.061 0.000 0.741 189 E HN 0.610 nan 8.360 nan 0.000 0.458 190 Q N 0.850 120.650 119.800 0.001 0.000 2.030 190 Q HA -0.205 4.137 4.340 0.003 0.000 0.204 190 Q C 2.112 178.070 176.000 -0.070 0.000 0.986 190 Q CA 2.319 58.128 55.803 0.009 0.000 0.843 190 Q CB -0.079 28.717 28.738 0.097 0.000 0.904 190 Q HN 0.233 nan 8.270 nan 0.000 0.420 191 R N -0.558 119.924 120.500 -0.031 0.000 2.075 191 R HA -0.084 4.259 4.340 0.003 0.000 0.232 191 R C 2.564 178.818 176.300 -0.077 0.000 1.126 191 R CA 1.637 57.720 56.100 -0.028 0.000 0.963 191 R CB -0.939 29.357 30.300 -0.007 0.000 0.858 191 R HN 0.440 nan 8.270 nan 0.000 0.435 192 T N -0.033 114.460 114.554 -0.102 0.000 2.977 192 T HA -0.050 4.302 4.350 0.003 0.000 0.271 192 T C 1.501 176.076 174.700 -0.209 0.000 1.105 192 T CA 0.868 62.895 62.100 -0.123 0.000 1.116 192 T CB 0.075 68.880 68.868 -0.105 0.000 0.878 192 T HN -0.002 nan 8.240 nan 0.000 0.509 193 L N -1.068 119.940 121.223 -0.358 0.000 2.388 193 L HA 0.420 4.762 4.340 0.003 0.000 0.209 193 L C 1.162 177.698 176.870 -0.557 0.000 1.061 193 L CA 1.097 55.551 54.840 -0.644 0.000 0.834 193 L CB -0.148 41.238 42.059 -1.121 0.000 1.029 193 L HN 0.427 nan 8.230 nan 0.000 0.473 194 Y N -3.045 117.229 120.300 -0.044 0.000 2.610 194 Y HA 0.167 4.720 4.550 0.004 0.000 0.254 194 Y C 1.346 177.202 175.900 -0.074 0.000 1.110 194 Y CA -0.419 57.597 58.100 -0.141 0.000 1.238 194 Y CB 0.587 38.848 38.460 -0.332 0.000 1.322 194 Y HN -0.064 nan 8.280 nan 0.000 0.547 195 Q N -0.060 119.782 119.800 0.069 0.000 2.049 195 Q HA -0.291 4.051 4.340 0.003 0.000 0.174 195 Q C -0.431 175.605 176.000 0.059 0.000 2.917 195 Q CA 2.144 57.982 55.803 0.059 0.000 0.245 195 Q CB -1.616 27.169 28.738 0.079 0.000 0.250 195 Q HN 0.647 nan 8.270 nan 0.000 0.396 196 N N -0.334 118.403 118.700 0.063 0.000 2.399 196 N HA 0.284 5.026 4.740 0.003 0.000 0.250 196 N C 0.984 176.522 175.510 0.047 0.000 1.272 196 N CA 0.287 53.364 53.050 0.046 0.000 0.928 196 N CB 0.784 39.287 38.487 0.027 0.000 1.158 196 N HN -0.010 nan 8.380 nan 0.000 0.463 197 V N -0.544 119.396 119.914 0.043 0.000 3.250 197 V HA 0.203 4.325 4.120 0.003 0.000 0.240 197 V C 1.407 177.526 176.094 0.042 0.000 1.275 197 V CA 0.481 62.808 62.300 0.045 0.000 1.206 197 V CB 0.531 32.377 31.823 0.038 0.000 0.976 197 V HN 0.877 nan 8.190 nan 0.000 0.467 198 G N 2.444 111.273 108.800 0.049 0.000 3.639 198 G HA2 0.219 4.181 3.960 0.003 0.000 0.279 198 G HA3 0.219 4.181 3.960 0.003 0.000 0.279 198 G C 0.597 175.556 174.900 0.098 0.000 1.312 198 G CA 0.539 45.677 45.100 0.063 0.000 1.355 198 G HN 0.495 nan 8.290 nan 0.000 0.595 199 T N -1.216 113.370 114.554 0.054 0.000 2.860 199 T HA 0.533 4.885 4.350 0.003 0.000 0.299 199 T C -0.141 174.624 174.700 0.107 0.000 1.045 199 T CA -0.380 61.730 62.100 0.015 0.000 1.071 199 T CB 1.186 69.961 68.868 -0.156 0.000 0.985 199 T HN 0.543 nan 8.240 nan 0.000 0.537 200 Y N -1.704 118.574 120.300 -0.036 0.000 2.644 200 Y HA 0.775 5.328 4.550 0.004 0.000 0.338 200 Y C -1.674 174.221 175.900 -0.009 0.000 1.119 200 Y CA -1.757 56.337 58.100 -0.010 0.000 1.060 200 Y CB 1.054 39.519 38.460 0.008 0.000 1.294 200 Y HN 0.517 nan 8.280 nan 0.000 0.472 201 V N 1.772 121.755 119.914 0.116 0.000 2.525 201 V HA 0.536 4.658 4.120 0.003 0.000 0.299 201 V C -0.922 175.274 176.094 0.170 0.000 1.034 201 V CA -0.519 61.806 62.300 0.041 0.000 0.863 201 V CB 1.597 33.451 31.823 0.051 0.000 0.999 201 V HN 0.841 nan 8.190 nan 0.000 0.423 202 S N 3.667 119.451 115.700 0.141 0.000 2.519 202 S HA 0.844 5.316 4.470 0.003 0.000 0.309 202 S C -0.985 173.579 174.600 -0.060 0.000 1.100 202 S CA -0.413 57.855 58.200 0.114 0.000 1.059 202 S CB 1.506 64.839 63.200 0.221 0.000 1.008 202 S HN 0.496 nan 8.310 nan 0.000 0.478 203 V N 3.378 123.174 119.914 -0.196 0.000 2.577 203 V HA 0.851 4.973 4.120 0.003 0.000 0.303 203 V C 0.408 176.286 176.094 -0.360 0.000 1.042 203 V CA -0.556 61.448 62.300 -0.493 0.000 0.872 203 V CB 1.699 32.936 31.823 -0.976 0.000 0.998 203 V HN 0.943 nan 8.190 nan 0.000 0.423 204 G N 1.915 110.494 108.800 -0.369 0.000 2.638 204 G HA2 0.801 4.763 3.960 0.003 0.000 0.302 204 G HA3 0.801 4.763 3.960 0.003 0.000 0.302 204 G C -0.519 174.251 174.900 -0.217 0.000 1.365 204 G CA 0.120 45.085 45.100 -0.224 0.000 0.987 204 G HN 0.884 nan 8.290 nan 0.000 0.495 205 T N -2.361 112.113 114.554 -0.134 0.000 2.565 205 T HA 0.509 4.861 4.350 0.003 0.000 0.266 205 T C 1.387 176.059 174.700 -0.047 0.000 0.905 205 T CA 0.367 62.414 62.100 -0.088 0.000 1.122 205 T CB 0.996 69.828 68.868 -0.060 0.000 1.437 205 T HN 0.234 nan 8.240 nan 0.000 0.506 206 S N 0.595 116.282 115.700 -0.021 0.000 2.402 206 S HA 0.013 4.485 4.470 0.003 0.000 0.229 206 S C 1.989 176.586 174.600 -0.004 0.000 1.021 206 S CA 1.770 59.966 58.200 -0.006 0.000 0.974 206 S CB -0.605 62.602 63.200 0.010 0.000 0.800 206 S HN 0.969 nan 8.310 nan 0.000 0.484 207 T N -1.650 112.903 114.554 -0.002 0.000 2.964 207 T HA 0.329 4.682 4.350 0.003 0.000 0.249 207 T C 0.320 175.017 174.700 -0.005 0.000 1.000 207 T CA -0.354 61.747 62.100 0.003 0.000 0.992 207 T CB -0.279 68.598 68.868 0.014 0.000 1.087 207 T HN 0.132 nan 8.240 nan 0.000 0.489 208 L N 3.114 124.330 121.223 -0.013 0.000 2.397 208 L HA 0.674 5.016 4.340 0.003 0.000 0.271 208 L C -0.686 176.161 176.870 -0.038 0.000 1.148 208 L CA -0.110 54.719 54.840 -0.018 0.000 0.825 208 L CB 0.781 42.828 42.059 -0.020 0.000 1.117 208 L HN 0.437 nan 8.230 nan 0.000 0.456 209 N N 3.227 121.914 118.700 -0.021 0.000 2.699 209 N HA 0.380 5.122 4.740 0.003 0.000 0.271 209 N C -1.666 173.845 175.510 0.002 0.000 1.216 209 N CA -0.596 52.439 53.050 -0.026 0.000 0.844 209 N CB 0.694 39.170 38.487 -0.017 0.000 1.462 209 N HN 0.664 nan 8.380 nan 0.000 0.555 210 K N 1.949 122.351 120.400 0.003 0.000 2.502 210 K HA 0.621 4.943 4.320 0.003 0.000 0.257 210 K C -1.545 175.093 176.600 0.064 0.000 0.938 210 K CA -0.785 55.538 56.287 0.059 0.000 0.819 210 K CB 1.579 34.169 32.500 0.150 0.000 1.333 210 K HN 0.453 nan 8.250 nan 0.000 0.434 211 R N 1.903 122.454 120.500 0.085 0.000 2.502 211 R HA 0.419 4.761 4.340 0.003 0.000 0.298 211 R C -1.638 174.737 176.300 0.125 0.000 1.018 211 R CA -0.333 55.831 56.100 0.107 0.000 0.899 211 R CB 1.794 32.129 30.300 0.059 0.000 1.181 211 R HN 0.636 nan 8.270 nan 0.000 0.444 212 S N 5.144 120.943 115.700 0.164 0.000 2.482 212 S HA 0.561 5.033 4.470 0.003 0.000 0.303 212 S C -0.619 174.076 174.600 0.159 0.000 1.091 212 S CA -0.848 57.447 58.200 0.158 0.000 1.057 212 S CB 1.441 64.746 63.200 0.175 0.000 1.031 212 S HN 0.570 nan 8.310 nan 0.000 0.485 213 I N 0.195 120.848 120.570 0.138 0.000 2.509 213 I HA 0.653 4.825 4.170 0.003 0.000 0.293 213 I C -3.188 173.004 176.117 0.125 0.000 1.020 213 I CA -2.896 58.477 61.300 0.121 0.000 1.088 213 I CB 0.888 38.940 38.000 0.085 0.000 1.267 213 I HN 0.256 nan 8.210 nan 0.000 0.430 214 P HA 0.184 nan 4.420 nan 0.000 0.266 214 P C -0.918 176.291 177.300 -0.151 0.000 1.195 214 P CA 0.275 63.462 63.100 0.146 0.000 0.768 214 P CB 0.307 32.082 31.700 0.124 0.000 0.838 215 E N 2.671 122.507 120.200 -0.606 0.000 2.561 215 E HA 0.199 4.551 4.350 0.003 0.000 0.225 215 E C -0.363 176.025 176.600 -0.352 0.000 1.035 215 E CA -0.568 55.505 56.400 -0.545 0.000 0.904 215 E CB -0.044 29.194 29.700 -0.770 0.000 1.291 215 E HN 0.351 nan 8.360 nan 0.000 0.444 216 I N 2.228 122.701 120.570 -0.161 0.000 2.668 216 I HA 0.140 4.312 4.170 0.003 0.000 0.285 216 I C 0.392 176.467 176.117 -0.069 0.000 1.168 216 I CA 0.573 61.827 61.300 -0.077 0.000 1.424 216 I CB 0.389 38.373 38.000 -0.027 0.000 1.377 216 I HN 0.336 nan 8.210 nan 0.000 0.560 217 A N 3.659 126.452 122.820 -0.045 0.000 2.590 217 A HA 0.571 4.893 4.320 0.003 0.000 0.296 217 A C -0.381 177.199 177.584 -0.006 0.000 1.050 217 A CA -0.736 51.282 52.037 -0.031 0.000 0.697 217 A CB 0.597 19.567 19.000 -0.051 0.000 1.277 217 A HN 0.470 nan 8.150 nan 0.000 0.411 218 T N 2.222 116.776 114.554 -0.000 0.000 2.853 218 T HA 0.422 4.774 4.350 0.003 0.000 0.298 218 T C 0.238 174.945 174.700 0.013 0.000 0.978 218 T CA 0.697 62.803 62.100 0.010 0.000 1.152 218 T CB -0.333 68.540 68.868 0.008 0.000 0.914 218 T HN 0.548 nan 8.240 nan 0.000 0.539 219 R N 3.551 124.064 120.500 0.022 0.000 2.795 219 R HA 0.463 4.805 4.340 0.003 0.000 0.275 219 R C -2.700 173.614 176.300 0.023 0.000 0.981 219 R CA -2.102 54.013 56.100 0.025 0.000 0.917 219 R CB 1.098 31.420 30.300 0.037 0.000 1.202 219 R HN 0.360 nan 8.270 nan 0.000 0.469 220 P HA 0.018 nan 4.420 nan 0.000 0.266 220 P C -1.028 176.280 177.300 0.014 0.000 1.195 220 P CA -0.099 63.011 63.100 0.016 0.000 0.768 220 P CB 0.512 32.221 31.700 0.015 0.000 0.838 221 K N 1.357 121.761 120.400 0.008 0.000 2.349 221 K HA 0.324 4.646 4.320 0.003 0.000 0.288 221 K C -0.636 175.959 176.600 -0.009 0.000 1.058 221 K CA -0.441 55.845 56.287 -0.002 0.000 0.953 221 K CB 0.527 33.025 32.500 -0.002 0.000 0.997 221 K HN 0.164 nan 8.250 nan 0.000 0.477 222 V N 4.622 124.522 119.914 -0.024 0.000 2.417 222 V HA 0.101 4.223 4.120 0.003 0.000 0.291 222 V C -0.027 176.032 176.094 -0.058 0.000 1.024 222 V CA -0.946 61.338 62.300 -0.026 0.000 0.861 222 V CB 1.255 33.071 31.823 -0.012 0.000 0.985 222 V HN 0.896 nan 8.190 nan 0.000 0.436 223 N N 3.958 122.635 118.700 -0.038 0.000 2.727 223 N HA -0.210 4.533 4.740 0.003 0.000 0.249 223 N C 1.173 176.651 175.510 -0.053 0.000 1.048 223 N CA 1.296 54.319 53.050 -0.043 0.000 0.714 223 N CB -1.091 37.364 38.487 -0.053 0.000 0.959 223 N HN 1.527 nan 8.380 nan 0.000 0.544 224 G N -1.346 107.433 108.800 -0.035 0.000 2.187 224 G HA2 -0.342 3.620 3.960 0.003 0.000 0.261 224 G HA3 -0.342 3.620 3.960 0.003 0.000 0.261 224 G C -0.225 174.654 174.900 -0.035 0.000 1.000 224 G CA 0.636 45.722 45.100 -0.024 0.000 0.718 224 G HN 0.467 nan 8.290 nan 0.000 0.519 225 Q N -0.729 119.024 119.800 -0.078 0.000 2.331 225 Q HA 0.595 4.937 4.340 0.003 0.000 0.267 225 Q C 1.141 177.110 176.000 -0.052 0.000 1.006 225 Q CA 0.059 55.795 55.803 -0.112 0.000 0.818 225 Q CB 1.398 29.905 28.738 -0.385 0.000 1.276 225 Q HN 0.309 nan 8.270 nan 0.000 0.450 226 G N 1.660 110.473 108.800 0.022 0.000 2.603 226 G HA2 0.072 4.034 3.960 0.003 0.000 0.214 226 G HA3 0.072 4.034 3.960 0.003 0.000 0.214 226 G C 0.650 175.607 174.900 0.096 0.000 1.140 226 G CA 0.463 45.593 45.100 0.051 0.000 0.800 226 G HN 0.573 nan 8.290 nan 0.000 0.533 227 G N -0.430 108.477 108.800 0.177 0.000 2.616 227 G HA2 0.550 4.512 3.960 0.003 0.000 0.268 227 G HA3 0.550 4.512 3.960 0.003 0.000 0.268 227 G C -0.476 174.632 174.900 0.348 0.000 1.213 227 G CA -0.549 44.732 45.100 0.301 0.000 0.926 227 G HN 0.135 nan 8.290 nan 0.000 0.523 228 R N -0.640 120.081 120.500 0.368 0.000 2.771 228 R HA 0.432 4.774 4.340 0.003 0.000 0.274 228 R C -0.795 175.605 176.300 0.166 0.000 0.987 228 R CA -0.745 55.548 56.100 0.321 0.000 0.908 228 R CB 2.061 32.505 30.300 0.240 0.000 1.213 228 R HN 0.504 nan 8.270 nan 0.000 0.468 229 M N 1.403 121.045 119.600 0.070 0.000 2.253 229 M HA 0.330 4.812 4.480 0.003 0.000 0.314 229 M C -0.259 175.729 176.300 -0.520 0.000 1.019 229 M CA -0.492 54.594 55.300 -0.355 0.000 0.932 229 M CB 2.382 34.760 32.600 -0.370 0.000 1.606 229 M HN 0.427 nan 8.290 nan 0.000 0.430 230 E N 3.813 123.547 120.200 -0.777 0.000 2.073 230 E HA 0.411 4.763 4.350 0.003 0.000 0.269 230 E C -1.611 174.519 176.600 -0.783 0.000 0.917 230 E CA -0.384 55.660 56.400 -0.593 0.000 0.757 230 E CB 0.864 30.290 29.700 -0.458 0.000 1.111 230 E HN 0.442 nan 8.360 nan 0.000 0.410 231 F N 2.101 121.722 119.950 -0.548 0.000 2.385 231 F HA 0.341 4.870 4.527 0.003 0.000 0.336 231 F C 0.621 175.879 175.800 -0.903 0.000 1.100 231 F CA -0.180 57.312 58.000 -0.847 0.000 1.116 231 F CB 1.797 40.057 39.000 -1.233 0.000 1.166 231 F HN 0.288 nan 8.300 nan 0.000 0.511 232 S N 2.223 117.382 115.700 -0.902 0.000 2.632 232 S HA 0.593 5.065 4.470 0.003 0.000 0.289 232 S C -1.571 172.527 174.600 -0.837 0.000 1.115 232 S CA -0.762 56.880 58.200 -0.931 0.000 0.889 232 S CB 2.083 64.539 63.200 -1.240 0.000 1.116 232 S HN 0.681 nan 8.310 nan 0.000 0.486 233 W N 0.052 121.051 121.300 -0.502 0.000 3.118 233 W HA 0.769 5.432 4.660 0.005 0.000 0.328 233 W C -1.389 175.252 176.519 0.202 0.000 1.239 233 W CA -0.678 56.634 57.345 -0.055 0.000 1.176 233 W CB 0.901 30.450 29.460 0.149 0.000 1.433 233 W HN 0.642 nan 8.180 nan 0.000 0.562 234 T N 1.543 116.439 114.554 0.569 0.000 2.868 234 T HA 0.543 4.895 4.350 0.003 0.000 0.306 234 T C -1.411 173.557 174.700 0.448 0.000 1.224 234 T CA -0.682 61.622 62.100 0.341 0.000 1.012 234 T CB 1.499 70.545 68.868 0.298 0.000 1.221 234 T HN 0.436 nan 8.240 nan 0.000 0.499 235 L N 3.869 125.292 121.223 0.333 0.000 2.255 235 L HA 0.479 4.821 4.340 0.003 0.000 0.289 235 L C -0.447 176.536 176.870 0.188 0.000 1.046 235 L CA -0.927 54.086 54.840 0.288 0.000 0.816 235 L CB 1.069 43.291 42.059 0.271 0.000 1.197 235 L HN 0.454 nan 8.230 nan 0.000 0.427 236 L N 3.953 125.283 121.223 0.177 0.000 2.281 236 L HA 0.279 4.621 4.340 0.003 0.000 0.285 236 L C 0.313 177.230 176.870 0.078 0.000 1.074 236 L CA 0.121 55.031 54.840 0.118 0.000 0.817 236 L CB 0.858 43.001 42.059 0.140 0.000 1.168 236 L HN 0.446 nan 8.230 nan 0.000 0.434 237 E N 1.635 121.865 120.200 0.050 0.000 2.371 237 E HA 0.253 4.605 4.350 0.003 0.000 0.257 237 E C -0.231 176.341 176.600 -0.047 0.000 1.134 237 E CA -0.001 56.412 56.400 0.022 0.000 0.919 237 E CB 0.698 30.423 29.700 0.041 0.000 1.025 237 E HN 0.716 nan 8.360 nan 0.000 0.438 238 T N -0.117 114.363 114.554 -0.124 0.000 2.928 238 T HA 0.021 4.373 4.350 0.003 0.000 0.305 238 T C 0.056 174.576 174.700 -0.300 0.000 1.035 238 T CA 0.385 62.240 62.100 -0.409 0.000 1.145 238 T CB -0.131 68.397 68.868 -0.567 0.000 0.963 238 T HN 0.770 nan 8.240 nan 0.000 0.545 239 W N -0.883 120.402 121.300 -0.026 0.000 2.589 239 W HA -0.201 4.460 4.660 0.003 0.000 0.272 239 W C 0.173 176.660 176.519 -0.052 0.000 1.060 239 W CA 0.515 57.831 57.345 -0.048 0.000 0.533 239 W CB -1.911 27.530 29.460 -0.033 0.000 2.084 239 W HN 0.814 nan 8.180 nan 0.000 1.371 240 D N 0.444 120.883 120.400 0.066 0.000 2.294 240 D HA 0.524 5.166 4.640 0.003 0.000 0.250 240 D C -0.396 175.892 176.300 -0.020 0.000 1.058 240 D CA -0.221 53.800 54.000 0.035 0.000 0.950 240 D CB 1.760 42.576 40.800 0.027 0.000 1.158 240 D HN -0.089 nan 8.370 nan 0.000 0.453 241 V N 3.128 123.026 119.914 -0.027 0.000 2.769 241 V HA 0.569 4.691 4.120 0.003 0.000 0.312 241 V C -0.939 175.119 176.094 -0.060 0.000 1.061 241 V CA -0.812 61.454 62.300 -0.056 0.000 0.931 241 V CB 1.654 33.441 31.823 -0.061 0.000 1.010 241 V HN 0.592 nan 8.190 nan 0.000 0.433 242 I N 5.458 125.991 120.570 -0.061 0.000 2.377 242 I HA 0.552 4.724 4.170 0.003 0.000 0.293 242 I C -0.714 175.237 176.117 -0.275 0.000 0.987 242 I CA -0.559 60.624 61.300 -0.196 0.000 1.185 242 I CB 1.324 39.190 38.000 -0.223 0.000 1.341 242 I HN 0.731 nan 8.210 nan 0.000 0.455 243 N N 7.640 126.122 118.700 -0.362 0.000 2.392 243 N HA 0.389 5.131 4.740 0.003 0.000 0.283 243 N C -1.440 173.801 175.510 -0.448 0.000 1.003 243 N CA -0.225 52.659 53.050 -0.277 0.000 0.892 243 N CB 1.666 40.073 38.487 -0.133 0.000 1.193 243 N HN 0.340 nan 8.380 nan 0.000 0.487 244 F N 0.673 120.600 119.950 -0.037 0.000 2.422 244 F HA 0.371 4.900 4.527 0.004 0.000 0.333 244 F C 0.773 176.584 175.800 0.018 0.000 1.095 244 F CA -0.645 57.331 58.000 -0.040 0.000 1.038 244 F CB 1.675 40.693 39.000 0.029 0.000 1.156 244 F HN 0.350 nan 8.300 nan 0.000 0.483 245 E N 1.564 121.874 120.200 0.183 0.000 2.321 245 E HA 0.568 4.920 4.350 0.003 0.000 0.278 245 E C -1.719 174.880 176.600 -0.002 0.000 0.902 245 E CA -0.527 55.949 56.400 0.127 0.000 0.758 245 E CB 1.945 31.739 29.700 0.157 0.000 1.213 245 E HN 0.542 nan 8.360 nan 0.000 0.426 246 S N 1.726 117.362 115.700 -0.105 0.000 2.542 246 S HA 0.258 4.730 4.470 0.003 0.000 0.276 246 S C -0.155 174.313 174.600 -0.220 0.000 1.148 246 S CA -0.009 58.001 58.200 -0.317 0.000 0.886 246 S CB 1.361 64.456 63.200 -0.175 0.000 1.109 246 S HN 0.612 nan 8.310 nan 0.000 0.458 247 T N 0.474 114.752 114.554 -0.461 0.000 3.105 247 T HA 0.612 4.965 4.350 0.003 0.000 0.253 247 T C 0.870 175.315 174.700 -0.426 0.000 1.047 247 T CA 0.285 62.279 62.100 -0.176 0.000 0.944 247 T CB -0.058 68.710 68.868 -0.166 0.000 1.016 247 T HN 1.554 nan 8.240 nan 0.000 0.544 248 G N 0.656 109.085 108.800 -0.618 0.000 2.352 248 G HA2 0.323 4.285 3.960 0.003 0.000 0.305 248 G HA3 0.323 4.285 3.960 0.003 0.000 0.305 248 G C -0.366 173.980 174.900 -0.924 0.000 1.537 248 G CA -0.392 43.995 45.100 -1.189 0.000 0.959 248 G HN 0.008 nan 8.290 nan 0.000 0.668 249 N N -2.270 115.598 118.700 -1.386 0.000 2.948 249 N HA -0.183 4.559 4.740 0.003 0.000 0.239 249 N C 0.361 175.700 175.510 -0.286 0.000 0.954 249 N CA 1.093 53.730 53.050 -0.689 0.000 0.941 249 N CB -0.692 37.571 38.487 -0.374 0.000 1.101 249 N HN 0.965 nan 8.380 nan 0.000 0.579 250 L N 2.402 123.473 121.223 -0.253 0.000 2.319 250 L HA 0.377 4.719 4.340 0.003 0.000 0.280 250 L C -0.098 176.680 176.870 -0.153 0.000 1.099 250 L CA -0.124 54.622 54.840 -0.157 0.000 0.828 250 L CB 0.496 42.460 42.059 -0.159 0.000 1.150 250 L HN -0.026 nan 8.230 nan 0.000 0.442 251 I N 6.172 126.658 120.570 -0.139 0.000 2.307 251 I HA 0.403 4.575 4.170 0.003 0.000 0.287 251 I C 0.552 176.669 176.117 -0.001 0.000 1.054 251 I CA -0.490 60.757 61.300 -0.087 0.000 1.218 251 I CB 0.201 38.144 38.000 -0.096 0.000 1.398 251 I HN 0.748 nan 8.210 nan 0.000 0.475 252 A N 9.555 132.322 122.820 -0.088 0.000 2.316 252 A HA 0.795 5.117 4.320 0.003 0.000 0.284 252 A C -2.411 175.170 177.584 -0.005 0.000 1.115 252 A CA -1.182 50.764 52.037 -0.153 0.000 0.812 252 A CB 0.148 19.002 19.000 -0.245 0.000 1.064 252 A HN 0.415 nan 8.150 nan 0.000 0.489 253 P HA 0.260 nan 4.420 nan 0.000 0.277 253 P C 0.128 177.421 177.300 -0.012 0.000 1.240 253 P CA -0.177 62.951 63.100 0.047 0.000 0.798 253 P CB 1.171 32.928 31.700 0.097 0.000 0.979 254 E N 0.646 120.815 120.200 -0.051 0.000 2.290 254 E HA 0.031 4.383 4.350 0.003 0.000 0.197 254 E C -0.299 175.968 176.600 -0.554 0.000 0.948 254 E CA 0.329 56.556 56.400 -0.288 0.000 0.895 254 E CB 0.212 29.691 29.700 -0.368 0.000 0.865 254 E HN 0.448 nan 8.360 nan 0.000 0.486 255 Y N -0.756 119.433 120.300 -0.186 0.000 2.528 255 Y HA 0.583 5.135 4.550 0.003 0.000 0.335 255 Y C 0.668 176.293 175.900 -0.457 0.000 1.093 255 Y CA -0.684 57.195 58.100 -0.368 0.000 1.134 255 Y CB 1.893 40.066 38.460 -0.478 0.000 1.253 255 Y HN -0.104 nan 8.280 nan 0.000 0.478 256 G N 0.317 108.867 108.800 -0.417 0.000 2.735 256 G HA2 0.675 4.637 3.960 0.003 0.000 0.301 256 G HA3 0.675 4.637 3.960 0.003 0.000 0.301 256 G C -2.020 172.428 174.900 -0.752 0.000 1.279 256 G CA -0.747 44.119 45.100 -0.389 0.000 1.019 256 G HN 0.371 nan 8.290 nan 0.000 0.497 257 F N 0.347 120.231 119.950 -0.110 0.000 2.577 257 F HA 0.408 4.937 4.527 0.003 0.000 0.344 257 F C 0.540 176.192 175.800 -0.248 0.000 1.145 257 F CA -0.826 56.983 58.000 -0.317 0.000 0.996 257 F CB 2.084 40.818 39.000 -0.443 0.000 1.248 257 F HN 0.107 nan 8.300 nan 0.000 0.447 258 K N 4.050 124.367 120.400 -0.139 0.000 2.489 258 K HA 0.376 4.698 4.320 0.003 0.000 0.278 258 K C -0.540 176.020 176.600 -0.066 0.000 1.000 258 K CA 0.291 56.545 56.287 -0.055 0.000 1.012 258 K CB 0.918 33.407 32.500 -0.018 0.000 0.903 258 K HN 0.663 nan 8.250 nan 0.000 0.485 259 I N 1.078 121.692 120.570 0.074 0.000 2.722 259 I HA 0.214 4.386 4.170 0.003 0.000 0.292 259 I C -1.455 174.739 176.117 0.128 0.000 1.267 259 I CA -0.273 61.113 61.300 0.144 0.000 1.036 259 I CB 2.204 40.361 38.000 0.262 0.000 1.281 259 I HN 0.577 nan 8.210 nan 0.000 0.423 260 S N 6.263 122.028 115.700 0.109 0.000 2.570 260 S HA 0.670 5.142 4.470 0.003 0.000 0.286 260 S C -1.137 173.467 174.600 0.005 0.000 1.099 260 S CA -0.893 57.346 58.200 0.065 0.000 0.913 260 S CB 2.582 65.825 63.200 0.072 0.000 1.085 260 S HN 0.509 nan 8.310 nan 0.000 0.480 261 K N 0.271 120.668 120.400 -0.005 0.000 2.502 261 K HA 0.706 5.028 4.320 0.003 0.000 0.257 261 K C 0.664 177.240 176.600 -0.040 0.000 0.938 261 K CA -0.671 55.590 56.287 -0.043 0.000 0.819 261 K CB 1.800 34.281 32.500 -0.032 0.000 1.333 261 K HN 0.575 nan 8.250 nan 0.000 0.434 262 R N 1.365 121.824 120.500 -0.069 0.000 2.056 262 R HA 0.304 4.647 4.340 0.003 0.000 0.215 262 R C 1.013 177.276 176.300 -0.063 0.000 1.205 262 R CA 1.448 57.509 56.100 -0.064 0.000 1.020 262 R CB -0.736 29.511 30.300 -0.087 0.000 0.911 262 R HN 0.725 nan 8.270 nan 0.000 0.451 263 G N -1.393 107.351 108.800 -0.094 0.000 3.212 263 G HA2 0.512 4.474 3.960 0.003 0.000 0.188 263 G HA3 0.512 4.474 3.960 0.003 0.000 0.188 263 G C -0.699 174.164 174.900 -0.063 0.000 1.254 263 G CA 0.340 45.395 45.100 -0.075 0.000 0.957 263 G HN 0.492 nan 8.290 nan 0.000 0.596 264 S N -2.000 113.682 115.700 -0.029 0.000 2.677 264 S HA 0.819 5.291 4.470 0.003 0.000 0.304 264 S C -0.008 174.627 174.600 0.058 0.000 1.108 264 S CA -0.236 57.933 58.200 -0.051 0.000 0.944 264 S CB 1.871 65.020 63.200 -0.085 0.000 1.127 264 S HN 0.772 nan 8.310 nan 0.000 0.511 265 S N -0.456 115.264 115.700 0.032 0.000 4.323 265 S HA 0.902 5.374 4.470 0.003 0.000 0.245 265 S C -0.518 174.120 174.600 0.063 0.000 1.102 265 S CA 0.143 58.449 58.200 0.177 0.000 1.550 265 S CB 0.872 64.198 63.200 0.210 0.000 1.359 265 S HN 1.115 nan 8.310 nan 0.000 0.725 266 G N 0.347 109.188 108.800 0.069 0.000 2.646 266 G HA2 0.582 4.544 3.960 0.003 0.000 0.291 266 G HA3 0.582 4.544 3.960 0.003 0.000 0.291 266 G C -1.923 172.993 174.900 0.026 0.000 1.445 266 G CA -0.720 44.389 45.100 0.015 0.000 0.814 266 G HN 0.651 nan 8.290 nan 0.000 0.495 267 I N 1.152 121.706 120.570 -0.027 0.000 2.331 267 I HA 0.377 4.549 4.170 0.003 0.000 0.292 267 I C 0.316 176.420 176.117 -0.022 0.000 0.998 267 I CA -0.394 60.880 61.300 -0.043 0.000 1.267 267 I CB 1.729 39.665 38.000 -0.107 0.000 1.386 267 I HN 0.426 nan 8.210 nan 0.000 0.476 268 M N 6.823 126.433 119.600 0.017 0.000 2.101 268 M HA 0.381 4.863 4.480 0.003 0.000 0.340 268 M C -0.896 175.387 176.300 -0.028 0.000 1.057 268 M CA -0.641 54.660 55.300 0.003 0.000 0.984 268 M CB 0.559 33.189 32.600 0.050 0.000 1.560 268 M HN 0.250 nan 8.290 nan 0.000 0.435 269 K N 3.167 123.543 120.400 -0.039 0.000 2.322 269 K HA 0.540 4.862 4.320 0.003 0.000 0.283 269 K C -0.397 176.169 176.600 -0.057 0.000 1.042 269 K CA 0.129 56.388 56.287 -0.047 0.000 0.958 269 K CB 1.137 33.618 32.500 -0.031 0.000 0.984 269 K HN 0.791 nan 8.250 nan 0.000 0.473 270 T N 0.835 115.350 114.554 -0.064 0.000 2.737 270 T HA 0.157 4.509 4.350 0.003 0.000 0.312 270 T C -0.636 174.022 174.700 -0.070 0.000 1.857 270 T CA -0.552 61.504 62.100 -0.073 0.000 0.999 270 T CB 0.424 69.241 68.868 -0.084 0.000 1.854 270 T HN 0.629 nan 8.240 nan 0.000 0.513 271 E N 0.038 120.198 120.200 -0.066 0.000 2.465 271 E HA 0.252 4.604 4.350 0.003 0.000 0.209 271 E C 0.304 176.868 176.600 -0.061 0.000 0.951 271 E CA -0.300 56.063 56.400 -0.062 0.000 0.997 271 E CB 0.484 30.154 29.700 -0.050 0.000 1.025 271 E HN 0.359 nan 8.360 nan 0.000 0.500 272 K N 1.621 121.985 120.400 -0.060 0.000 2.457 272 K HA 0.004 4.326 4.320 0.003 0.000 0.269 272 K C 0.342 176.907 176.600 -0.058 0.000 0.969 272 K CA 0.867 57.122 56.287 -0.054 0.000 0.921 272 K CB 0.390 32.858 32.500 -0.053 0.000 0.940 272 K HN 0.051 nan 8.250 nan 0.000 0.517 273 T N -1.679 112.845 114.554 -0.051 0.000 2.907 273 T HA 0.349 4.701 4.350 0.003 0.000 0.292 273 T C 0.045 174.715 174.700 -0.050 0.000 1.043 273 T CA -1.033 61.030 62.100 -0.061 0.000 1.003 273 T CB 0.923 69.756 68.868 -0.059 0.000 1.084 273 T HN 0.399 nan 8.240 nan 0.000 0.483 274 L N 1.322 122.507 121.223 -0.064 0.000 2.506 274 L HA 0.180 4.522 4.340 0.003 0.000 0.281 274 L C 1.121 177.971 176.870 -0.032 0.000 1.228 274 L CA 0.447 55.258 54.840 -0.049 0.000 0.850 274 L CB 0.838 42.853 42.059 -0.074 0.000 1.110 274 L HN 1.069 nan 8.230 nan 0.000 0.496 275 E N 1.840 122.030 120.200 -0.017 0.000 2.633 275 E HA 0.012 4.364 4.350 0.003 0.000 0.222 275 E C -0.177 176.419 176.600 -0.007 0.000 0.899 275 E CA 0.126 56.519 56.400 -0.012 0.000 1.292 275 E CB 0.518 30.214 29.700 -0.006 0.000 1.257 275 E HN 0.762 nan 8.360 nan 0.000 0.626 276 N N 0.121 118.820 118.700 -0.003 0.000 3.050 276 N HA -0.132 4.610 4.740 0.003 0.000 0.249 276 N C -0.962 174.551 175.510 0.005 0.000 1.096 276 N CA 0.770 53.821 53.050 0.000 0.000 0.669 276 N CB -1.984 36.502 38.487 -0.003 0.000 1.013 276 N HN 0.329 nan 8.380 nan 0.000 0.569 277 c N -1.478 117.128 118.600 0.010 0.000 3.387 277 c HA 0.958 5.530 4.570 0.003 0.000 0.361 277 c C -0.145 173.956 174.090 0.018 0.000 3.137 277 c CA -0.628 55.708 56.329 0.011 0.000 1.405 277 c CB 1.276 43.792 42.510 0.010 0.000 3.576 277 c HN 0.636 nan 8.230 nan 0.000 0.496 278 E N -0.525 119.685 120.200 0.017 0.000 2.366 278 E HA 0.750 5.102 4.350 0.003 0.000 0.278 278 E C -1.090 175.519 176.600 0.015 0.000 0.923 278 E CA 0.203 56.615 56.400 0.020 0.000 0.761 278 E CB 2.266 31.975 29.700 0.015 0.000 1.231 278 E HN 1.101 nan 8.360 nan 0.000 0.443 279 T N -0.361 114.204 114.554 0.018 0.000 2.802 279 T HA 0.603 4.955 4.350 0.003 0.000 0.311 279 T C 0.243 174.946 174.700 0.005 0.000 1.405 279 T CA -0.328 61.773 62.100 0.001 0.000 1.016 279 T CB 1.236 70.094 68.868 -0.017 0.000 1.352 279 T HN 0.338 nan 8.240 nan 0.000 0.498 280 K N -1.375 119.020 120.400 -0.009 0.000 2.393 280 K HA 0.573 4.895 4.320 0.003 0.000 0.193 280 K C 0.694 177.276 176.600 -0.029 0.000 1.026 280 K CA 0.367 56.654 56.287 0.000 0.000 1.064 280 K CB -0.514 31.982 32.500 -0.005 0.000 0.833 280 K HN 0.985 nan 8.250 nan 0.000 0.521 281 c N 1.054 119.612 118.600 -0.070 0.000 2.705 281 c HA 0.658 5.230 4.570 0.003 0.000 0.369 281 c C -1.766 172.229 174.090 -0.158 0.000 1.069 281 c CA -0.786 55.463 56.329 -0.134 0.000 1.260 281 c CB 0.757 43.178 42.510 -0.148 0.000 1.764 281 c HN 0.635 nan 8.230 nan 0.000 0.469 282 Q N 3.025 122.693 119.800 -0.221 0.000 2.342 282 Q HA 0.840 5.183 4.340 0.003 0.000 0.267 282 Q C -0.091 175.767 176.000 -0.237 0.000 1.038 282 Q CA 0.063 55.727 55.803 -0.231 0.000 0.832 282 Q CB 2.004 30.541 28.738 -0.335 0.000 1.323 282 Q HN 0.926 nan 8.270 nan 0.000 0.448 283 T N -0.271 114.162 114.554 -0.202 0.000 2.901 283 T HA 0.594 4.947 4.350 0.003 0.000 0.293 283 T C -2.240 172.314 174.700 -0.244 0.000 1.084 283 T CA -2.070 59.909 62.100 -0.202 0.000 1.008 283 T CB 1.494 70.252 68.868 -0.182 0.000 1.170 283 T HN 0.452 nan 8.240 nan 0.000 0.509 284 P HA 0.185 nan 4.420 nan 0.000 0.234 284 P C 1.107 178.201 177.300 -0.342 0.000 1.167 284 P CA 0.471 63.384 63.100 -0.312 0.000 0.763 284 P CB -0.001 31.468 31.700 -0.384 0.000 0.835 285 L N -2.849 118.111 121.223 -0.437 0.000 2.463 285 L HA 0.391 4.733 4.340 0.003 0.000 0.219 285 L C 1.113 177.685 176.870 -0.497 0.000 1.088 285 L CA 0.273 54.814 54.840 -0.498 0.000 0.849 285 L CB -0.113 41.534 42.059 -0.686 0.000 1.012 285 L HN 0.046 nan 8.230 nan 0.000 0.468 286 G N -0.709 107.882 108.800 -0.347 0.000 2.339 286 G HA2 0.416 4.378 3.960 0.003 0.000 0.302 286 G HA3 0.416 4.378 3.960 0.003 0.000 0.302 286 G C -1.687 173.169 174.900 -0.073 0.000 1.425 286 G CA -0.308 44.718 45.100 -0.124 0.000 0.899 286 G HN 0.035 nan 8.290 nan 0.000 0.619 287 A N -0.754 122.062 122.820 -0.007 0.000 2.322 287 A HA 0.754 5.076 4.320 0.003 0.000 0.269 287 A C 0.220 177.800 177.584 -0.007 0.000 1.094 287 A CA -0.256 51.764 52.037 -0.029 0.000 0.807 287 A CB 0.574 19.564 19.000 -0.016 0.000 1.047 287 A HN 1.676 nan 8.150 nan 0.000 0.487 288 I N 2.171 122.708 120.570 -0.055 0.000 2.378 288 I HA 0.361 4.533 4.170 0.003 0.000 0.291 288 I C -0.153 175.933 176.117 -0.051 0.000 0.992 288 I CA -0.860 60.406 61.300 -0.057 0.000 1.154 288 I CB 1.129 39.042 38.000 -0.143 0.000 1.315 288 I HN 0.816 nan 8.210 nan 0.000 0.448 289 N N 2.862 121.544 118.700 -0.030 0.000 2.483 289 N HA 0.587 5.329 4.740 0.003 0.000 0.267 289 N C -0.760 174.736 175.510 -0.023 0.000 0.998 289 N CA 0.032 53.066 53.050 -0.027 0.000 0.918 289 N CB 1.728 40.205 38.487 -0.016 0.000 1.215 289 N HN 0.872 nan 8.380 nan 0.000 0.500 290 T N 0.612 115.148 114.554 -0.029 0.000 2.840 290 T HA 0.394 4.746 4.350 0.003 0.000 0.317 290 T C 0.182 174.866 174.700 -0.028 0.000 1.401 290 T CA -0.381 61.706 62.100 -0.021 0.000 1.028 290 T CB 0.779 69.638 68.868 -0.014 0.000 1.317 290 T HN 0.342 nan 8.240 nan 0.000 0.495 291 T N 2.282 116.823 114.554 -0.022 0.000 3.014 291 T HA 0.338 4.690 4.350 0.003 0.000 0.250 291 T C 0.927 175.602 174.700 -0.042 0.000 1.060 291 T CA -0.108 61.974 62.100 -0.031 0.000 1.040 291 T CB -0.175 68.680 68.868 -0.021 0.000 0.971 291 T HN 0.470 nan 8.240 nan 0.000 0.497 292 L N 2.251 123.460 121.223 -0.024 0.000 2.506 292 L HA 0.122 4.464 4.340 0.003 0.000 0.281 292 L C -1.417 175.392 176.870 -0.101 0.000 1.228 292 L CA -1.265 53.563 54.840 -0.020 0.000 0.850 292 L CB -0.020 42.064 42.059 0.042 0.000 1.110 292 L HN -0.024 nan 8.230 nan 0.000 0.496 293 P HA 0.084 nan 4.420 nan 0.000 0.240 293 P C -0.517 176.296 177.300 -0.813 0.000 1.190 293 P CA 0.861 63.611 63.100 -0.584 0.000 0.781 293 P CB 0.308 31.493 31.700 -0.858 0.000 0.931 294 F N -0.919 119.020 119.950 -0.019 0.000 2.629 294 F HA 0.579 5.108 4.527 0.003 0.000 0.316 294 F C 0.407 176.253 175.800 0.077 0.000 1.081 294 F CA -0.892 57.094 58.000 -0.023 0.000 0.954 294 F CB 1.319 40.288 39.000 -0.051 0.000 1.337 294 F HN -0.143 nan 8.300 nan 0.000 0.474 295 H N -1.104 118.077 119.070 0.185 0.000 3.042 295 H HA 0.485 5.042 4.556 0.003 0.000 0.346 295 H C -1.390 174.023 175.328 0.142 0.000 1.294 295 H CA -1.135 54.996 56.048 0.139 0.000 1.141 295 H CB 1.386 31.221 29.762 0.122 0.000 1.872 295 H HN 0.397 nan 8.280 nan 0.000 0.541 296 N N 1.962 120.735 118.700 0.121 0.000 2.377 296 N HA 0.115 4.857 4.740 0.003 0.000 0.259 296 N C -0.142 175.597 175.510 0.382 0.000 1.332 296 N CA -0.220 52.869 53.050 0.065 0.000 0.877 296 N CB -0.371 38.086 38.487 -0.052 0.000 1.299 296 N HN 0.714 nan 8.380 nan 0.000 0.501 297 I N -0.380 120.542 120.570 0.587 0.000 2.286 297 I HA -0.031 4.141 4.170 0.003 0.000 0.245 297 I C 0.485 176.843 176.117 0.402 0.000 1.104 297 I CA 1.094 62.660 61.300 0.444 0.000 1.397 297 I CB -0.146 38.077 38.000 0.372 0.000 1.072 297 I HN 0.338 nan 8.210 nan 0.000 0.417 298 H N -1.216 117.990 119.070 0.226 0.000 3.120 298 H HA 0.078 4.636 4.556 0.003 0.000 0.314 298 H C -2.350 172.691 175.328 -0.477 0.000 1.151 298 H CA -0.878 55.106 56.048 -0.108 0.000 1.404 298 H CB 1.991 31.702 29.762 -0.085 0.000 2.031 298 H HN -0.269 nan 8.280 nan 0.000 0.513 299 P HA -0.021 nan 4.420 nan 0.000 0.217 299 P C 0.711 177.742 177.300 -0.447 0.000 1.150 299 P CA 0.887 63.327 63.100 -1.100 0.000 0.832 299 P CB 0.403 31.628 31.700 -0.792 0.000 0.787 300 L N 0.633 121.695 121.223 -0.269 0.000 2.466 300 L HA 0.196 4.539 4.340 0.003 0.000 0.248 300 L C 0.770 177.630 176.870 -0.016 0.000 1.240 300 L CA -0.548 54.254 54.840 -0.063 0.000 1.180 300 L CB -0.813 41.263 42.059 0.029 0.000 1.413 300 L HN 0.036 nan 8.230 nan 0.000 0.406 301 T N -1.671 112.836 114.554 -0.079 0.000 2.847 301 T HA 0.681 5.033 4.350 0.003 0.000 0.279 301 T C -0.085 174.484 174.700 -0.219 0.000 0.984 301 T CA -0.565 61.452 62.100 -0.137 0.000 0.988 301 T CB 2.129 70.916 68.868 -0.135 0.000 1.040 301 T HN 0.165 nan 8.240 nan 0.000 0.528 302 I N 1.064 121.449 120.570 -0.308 0.000 2.499 302 I HA 0.636 4.808 4.170 0.003 0.000 0.288 302 I C 0.647 176.477 176.117 -0.479 0.000 1.048 302 I CA -0.389 60.656 61.300 -0.425 0.000 1.062 302 I CB 1.465 39.201 38.000 -0.440 0.000 1.238 302 I HN 1.216 nan 8.210 nan 0.000 0.426 303 G N 5.047 113.401 108.800 -0.743 0.000 2.270 303 G HA2 -0.044 3.918 3.960 0.003 0.000 0.268 303 G HA3 -0.044 3.918 3.960 0.003 0.000 0.268 303 G C -1.265 173.406 174.900 -0.381 0.000 1.312 303 G CA -0.848 43.937 45.100 -0.525 0.000 1.050 303 G HN 0.544 nan 8.290 nan 0.000 0.474 304 E N 0.147 120.283 120.200 -0.106 0.000 1.986 304 E HA 0.505 4.857 4.350 0.003 0.000 0.264 304 E C -0.353 176.182 176.600 -0.109 0.000 1.023 304 E CA -0.314 56.044 56.400 -0.070 0.000 0.834 304 E CB 0.645 30.356 29.700 0.017 0.000 1.111 304 E HN 0.590 nan 8.360 nan 0.000 0.417 305 c N 3.323 121.838 118.600 -0.142 0.000 2.486 305 c HA 0.540 5.112 4.570 0.003 0.000 0.348 305 c C -2.000 172.026 174.090 -0.107 0.000 1.203 305 c CA -1.762 54.485 56.329 -0.137 0.000 1.911 305 c CB 0.971 43.392 42.510 -0.149 0.000 2.340 305 c HN 0.556 nan 8.230 nan 0.000 0.511 306 P HA 0.224 nan 4.420 nan 0.000 0.273 306 P C -0.984 176.333 177.300 0.029 0.000 1.250 306 P CA -0.323 62.755 63.100 -0.037 0.000 0.793 306 P CB 0.429 32.176 31.700 0.078 0.000 1.011 307 K N 0.788 121.082 120.400 -0.176 0.000 2.276 307 K HA 0.190 4.512 4.320 0.003 0.000 0.283 307 K C -0.814 175.778 176.600 -0.014 0.000 1.044 307 K CA -0.194 55.966 56.287 -0.212 0.000 0.944 307 K CB -0.389 31.744 32.500 -0.612 0.000 1.012 307 K HN 0.335 nan 8.250 nan 0.000 0.472 308 Y N 3.697 123.885 120.300 -0.188 0.000 2.335 308 Y HA 0.430 4.982 4.550 0.003 0.000 0.331 308 Y C -0.720 175.110 175.900 -0.118 0.000 1.094 308 Y CA -0.312 57.569 58.100 -0.365 0.000 1.253 308 Y CB 0.620 38.901 38.460 -0.299 0.000 1.203 308 Y HN 0.269 nan 8.280 nan 0.000 0.508 309 V N 6.769 126.193 119.914 -0.816 0.000 2.962 309 V HA 0.281 4.403 4.120 0.003 0.000 0.313 309 V C 0.479 176.154 176.094 -0.699 0.000 1.099 309 V CA -1.184 60.798 62.300 -0.531 0.000 0.971 309 V CB 2.153 33.803 31.823 -0.290 0.000 1.028 309 V HN 0.797 nan 8.190 nan 0.000 0.430 310 K N 0.239 120.413 120.400 -0.378 0.000 2.228 310 K HA 0.070 4.392 4.320 0.003 0.000 0.202 310 K C 1.161 177.651 176.600 -0.183 0.000 1.051 310 K CA 0.411 56.544 56.287 -0.258 0.000 0.960 310 K CB 0.196 32.628 32.500 -0.113 0.000 0.743 310 K HN 0.629 nan 8.250 nan 0.000 0.458 311 S N 1.843 117.435 115.700 -0.180 0.000 2.550 311 S HA -0.109 4.363 4.470 0.003 0.000 0.285 311 S C 0.199 174.730 174.600 -0.114 0.000 1.326 311 S CA 0.307 58.423 58.200 -0.139 0.000 1.037 311 S CB 0.330 63.428 63.200 -0.171 0.000 0.838 311 S HN 0.352 nan 8.310 nan 0.000 0.519 312 D N 1.923 122.281 120.400 -0.071 0.000 2.599 312 D HA 0.279 4.921 4.640 0.003 0.000 0.249 312 D C -0.000 176.283 176.300 -0.027 0.000 1.313 312 D CA -0.280 53.697 54.000 -0.039 0.000 0.815 312 D CB 0.060 40.850 40.800 -0.017 0.000 1.077 312 D HN 0.362 nan 8.370 nan 0.000 0.492 313 R N 0.282 120.756 120.500 -0.043 0.000 2.937 313 R HA 0.281 4.623 4.340 0.003 0.000 0.273 313 R C -1.767 174.503 176.300 -0.050 0.000 1.176 313 R CA -0.399 55.683 56.100 -0.030 0.000 1.132 313 R CB 0.947 31.234 30.300 -0.022 0.000 1.270 313 R HN 0.046 nan 8.270 nan 0.000 0.425 314 L N 4.422 125.622 121.223 -0.038 0.000 2.433 314 L HA 0.444 4.786 4.340 0.003 0.000 0.256 314 L C -0.639 176.228 176.870 -0.004 0.000 1.063 314 L CA -0.867 53.944 54.840 -0.047 0.000 0.922 314 L CB 1.793 43.801 42.059 -0.085 0.000 1.238 314 L HN 0.206 nan 8.230 nan 0.000 0.466 315 V N 3.126 123.039 119.914 -0.003 0.000 2.350 315 V HA 0.301 4.424 4.120 0.003 0.000 0.276 315 V C 0.060 176.166 176.094 0.019 0.000 1.028 315 V CA -0.506 61.804 62.300 0.017 0.000 0.860 315 V CB 2.038 33.871 31.823 0.017 0.000 0.990 315 V HN 0.357 nan 8.190 nan 0.000 0.453 316 L N 5.007 126.252 121.223 0.036 0.000 2.265 316 L HA 0.655 4.997 4.340 0.003 0.000 0.288 316 L C 0.757 177.657 176.870 0.050 0.000 1.058 316 L CA 0.093 54.956 54.840 0.038 0.000 0.809 316 L CB 1.050 43.139 42.059 0.050 0.000 1.179 316 L HN 0.796 nan 8.230 nan 0.000 0.429 317 A N 2.955 125.800 122.820 0.042 0.000 2.477 317 A HA 0.449 4.771 4.320 0.003 0.000 0.246 317 A C 0.952 178.589 177.584 0.088 0.000 1.078 317 A CA 0.548 52.620 52.037 0.057 0.000 0.770 317 A CB -0.027 18.997 19.000 0.039 0.000 1.011 317 A HN 0.928 nan 8.150 nan 0.000 0.494 318 T N 0.179 114.814 114.554 0.136 0.000 3.028 318 T HA 0.363 4.715 4.350 0.003 0.000 0.250 318 T C 1.189 176.022 174.700 0.221 0.000 0.979 318 T CA 0.677 62.898 62.100 0.202 0.000 1.004 318 T CB -0.539 68.479 68.868 0.251 0.000 1.120 318 T HN 0.989 nan 8.240 nan 0.000 0.482 319 G N 2.356 111.244 108.800 0.147 0.000 2.546 319 G HA2 0.586 4.548 3.960 0.003 0.000 0.239 319 G HA3 0.586 4.548 3.960 0.003 0.000 0.239 319 G C -0.392 174.155 174.900 -0.588 0.000 1.476 319 G CA -0.438 44.514 45.100 -0.245 0.000 1.064 319 G HN 0.635 nan 8.290 nan 0.000 0.561 320 L N -2.985 117.789 121.223 -0.748 0.000 2.271 320 L HA 0.707 5.050 4.340 0.003 0.000 0.265 320 L C 0.562 177.276 176.870 -0.260 0.000 1.013 320 L CA -1.421 53.081 54.840 -0.562 0.000 0.820 320 L CB 1.101 42.682 42.059 -0.795 0.000 1.352 320 L HN 0.518 nan 8.230 nan 0.000 0.443 321 R N 0.928 121.311 120.500 -0.194 0.000 2.585 321 R HA 0.035 4.377 4.340 0.003 0.000 0.275 321 R C -0.707 175.529 176.300 -0.106 0.000 1.018 321 R CA 0.145 56.167 56.100 -0.131 0.000 1.072 321 R CB 0.073 30.295 30.300 -0.130 0.000 0.953 321 R HN 0.779 nan 8.270 nan 0.000 0.419 322 N N 4.001 122.660 118.700 -0.068 0.000 2.501 322 N HA 0.221 4.963 4.740 0.003 0.000 0.245 322 N C -1.485 174.011 175.510 -0.024 0.000 0.974 322 N CA -0.535 52.488 53.050 -0.045 0.000 0.941 322 N CB 1.425 39.879 38.487 -0.054 0.000 1.122 322 N HN 0.377 nan 8.380 nan 0.000 0.507 323 V N 1.945 121.861 119.914 0.004 0.000 2.735 323 V HA 0.759 4.881 4.120 0.003 0.000 0.310 323 V C -2.206 173.882 176.094 -0.010 0.000 1.061 323 V CA -2.003 60.300 62.300 0.004 0.000 0.913 323 V CB 1.243 33.081 31.823 0.025 0.000 1.005 323 V HN 0.410 nan 8.190 nan 0.000 0.428 331 L N -0.410 120.813 121.223 0.001 0.000 2.179 331 L HA 0.454 4.796 4.340 0.003 0.000 0.208 331 L C 1.816 178.509 176.870 -0.294 0.000 1.096 331 L CA 1.660 56.417 54.840 -0.137 0.000 0.779 331 L CB -0.236 41.729 42.059 -0.156 0.000 0.922 331 L HN 0.368 nan 8.230 nan 0.000 0.443 332 F N -0.510 119.410 119.950 -0.049 0.000 2.664 332 F HA 0.405 4.934 4.527 0.003 0.000 0.303 332 F C 1.762 177.557 175.800 -0.007 0.000 1.092 332 F CA 0.198 58.180 58.000 -0.030 0.000 1.305 332 F CB -0.373 38.598 39.000 -0.048 0.000 1.054 332 F HN 0.071 nan 8.300 nan 0.000 0.565 333 G N 0.572 109.428 108.800 0.092 0.000 2.203 333 G HA2 -0.287 3.675 3.960 0.003 0.000 0.263 333 G HA3 -0.287 3.675 3.960 0.003 0.000 0.263 333 G C 0.995 175.921 174.900 0.045 0.000 1.012 333 G CA 0.513 45.656 45.100 0.071 0.000 0.749 333 G HN 0.588 nan 8.290 nan 0.000 0.512 334 A N -0.367 122.368 122.820 -0.142 0.000 2.054 334 A HA 0.670 4.992 4.320 0.003 0.000 0.221 334 A C 1.279 178.569 177.584 -0.489 0.000 1.587 334 A CA 0.578 52.263 52.037 -0.587 0.000 0.664 334 A CB -0.056 18.644 19.000 -0.500 0.000 1.248 334 A HN 0.751 nan 8.150 nan 0.000 0.527 335 I N 0.451 120.749 120.570 -0.454 0.000 2.826 335 I HA 0.091 4.263 4.170 0.003 0.000 0.295 335 I C 1.392 177.340 176.117 -0.282 0.000 1.213 335 I CA 0.826 61.788 61.300 -0.563 0.000 1.436 335 I CB 0.356 37.949 38.000 -0.679 0.000 1.348 335 I HN 0.719 nan 8.210 nan 0.000 0.570 336 A N 4.194 126.924 122.820 -0.150 0.000 2.790 336 A HA -0.192 4.130 4.320 0.003 0.000 0.277 336 A C 0.933 178.475 177.584 -0.070 0.000 1.435 336 A CA 1.277 53.274 52.037 -0.067 0.000 0.877 336 A CB -2.090 16.864 19.000 -0.076 0.000 1.007 336 A HN 1.086 nan 8.150 nan 0.000 0.613 337 G N -1.541 107.197 108.800 -0.104 0.000 3.088 337 G HA2 0.479 4.441 3.960 0.003 0.000 0.197 337 G HA3 0.479 4.441 3.960 0.003 0.000 0.197 337 G C 0.640 175.513 174.900 -0.045 0.000 1.611 337 G CA 0.238 45.298 45.100 -0.066 0.000 0.771 337 G HN 1.189 nan 8.290 nan 0.000 0.789 338 F N 0.758 120.658 119.950 -0.082 0.000 2.604 338 F HA 0.458 4.987 4.527 0.003 0.000 0.298 338 F C 0.624 176.351 175.800 -0.123 0.000 1.131 338 F CA -0.203 57.729 58.000 -0.113 0.000 1.457 338 F CB -0.100 38.805 39.000 -0.158 0.000 1.095 338 F HN -0.098 nan 8.300 nan 0.000 0.574 339 I N 3.138 123.390 120.570 -0.530 0.000 2.442 339 I HA 0.097 4.269 4.170 0.003 0.000 0.279 339 I C 0.920 176.968 176.117 -0.115 0.000 1.081 339 I CA -0.245 60.871 61.300 -0.307 0.000 1.197 339 I CB 0.700 38.475 38.000 -0.376 0.000 1.394 339 I HN 0.245 nan 8.210 nan 0.000 0.488 340 E N 3.619 123.783 120.200 -0.060 0.000 2.515 340 E HA 0.053 4.405 4.350 0.003 0.000 0.201 340 E C 0.703 177.295 176.600 -0.013 0.000 1.071 340 E CA 0.086 56.472 56.400 -0.022 0.000 0.880 340 E CB 0.286 29.983 29.700 -0.004 0.000 0.828 340 E HN 0.621 nan 8.360 nan 0.000 0.540 341 G N -0.229 108.529 108.800 -0.070 0.000 2.698 341 G HA2 0.490 4.452 3.960 0.003 0.000 0.293 341 G HA3 0.490 4.452 3.960 0.003 0.000 0.293 341 G C -0.669 173.946 174.900 -0.474 0.000 1.437 341 G CA -0.471 44.561 45.100 -0.115 0.000 0.852 341 G HN 0.169 nan 8.290 nan 0.000 0.499 342 G N -1.032 107.535 108.800 -0.388 0.000 2.528 342 G HA2 0.508 4.470 3.960 0.003 0.000 0.289 342 G HA3 0.508 4.470 3.960 0.003 0.000 0.289 342 G C -0.961 173.753 174.900 -0.310 0.000 1.192 342 G CA -0.580 44.117 45.100 -0.672 0.000 0.921 342 G HN 0.424 nan 8.290 nan 0.000 0.512 343 W N 1.003 122.117 121.300 -0.310 0.000 2.294 343 W HA 0.364 5.026 4.660 0.004 0.000 0.314 343 W C 1.046 177.403 176.519 -0.270 0.000 1.044 343 W CA -1.091 56.126 57.345 -0.214 0.000 1.284 343 W CB 1.058 30.467 29.460 -0.086 0.000 1.231 343 W HN 0.541 nan 8.180 nan 0.000 0.419 344 Q N 2.012 121.795 119.800 -0.029 0.000 2.096 344 Q HA -0.168 4.174 4.340 0.003 0.000 0.208 344 Q C 2.083 177.972 176.000 -0.185 0.000 0.993 344 Q CA 2.158 57.883 55.803 -0.129 0.000 0.862 344 Q CB -0.658 28.022 28.738 -0.096 0.000 0.915 344 Q HN 0.746 nan 8.270 nan 0.000 0.416 345 G N 1.369 109.989 108.800 -0.300 0.000 2.701 345 G HA2 -0.244 3.718 3.960 0.003 0.000 0.215 345 G HA3 -0.244 3.718 3.960 0.003 0.000 0.215 345 G C 0.878 175.498 174.900 -0.467 0.000 1.297 345 G CA 0.470 45.234 45.100 -0.559 0.000 0.807 345 G HN 0.395 nan 8.290 nan 0.000 0.608 346 M N 1.536 120.807 119.600 -0.549 0.000 2.323 346 M HA 0.183 4.665 4.480 0.003 0.000 0.386 346 M C -0.571 175.792 176.300 0.105 0.000 1.525 346 M CA 0.409 55.646 55.300 -0.104 0.000 0.914 346 M CB 0.204 32.961 32.600 0.261 0.000 2.042 346 M HN 0.184 nan 8.290 nan 0.000 0.483 347 V N 3.530 123.488 119.914 0.074 0.000 2.558 347 V HA 0.483 4.605 4.120 0.003 0.000 0.261 347 V C -1.045 175.056 176.094 0.012 0.000 0.958 347 V CA -0.447 61.913 62.300 0.100 0.000 0.852 347 V CB 0.763 32.636 31.823 0.084 0.000 1.067 347 V HN 0.947 nan 8.190 nan 0.000 0.468 348 D N 0.974 121.360 120.400 -0.022 0.000 3.360 348 D HA 0.300 4.942 4.640 0.003 0.000 0.383 348 D C 0.198 176.442 176.300 -0.092 0.000 1.046 348 D CA 0.690 54.654 54.000 -0.060 0.000 0.932 348 D CB -0.032 40.766 40.800 -0.003 0.000 1.778 348 D HN 1.196 nan 8.370 nan 0.000 0.293 349 G N -1.027 107.695 108.800 -0.130 0.000 2.523 349 G HA2 0.332 4.294 3.960 0.003 0.000 0.291 349 G HA3 0.332 4.294 3.960 0.003 0.000 0.291 349 G C -1.035 173.757 174.900 -0.179 0.000 1.450 349 G CA -0.712 44.287 45.100 -0.168 0.000 0.790 349 G HN -0.076 nan 8.290 nan 0.000 0.496 350 W N -0.346 120.736 121.300 -0.364 0.000 2.630 350 W HA 0.321 4.983 4.660 0.003 0.000 0.271 350 W C 0.022 176.259 176.519 -0.471 0.000 1.244 350 W CA 0.338 57.357 57.345 -0.544 0.000 1.353 350 W CB -0.134 28.744 29.460 -0.970 0.000 1.080 350 W HN 0.434 nan 8.180 nan 0.000 0.594 351 Y N -0.618 119.844 120.300 0.270 0.000 2.512 351 Y HA 0.742 5.294 4.550 0.003 0.000 0.348 351 Y C 0.635 176.578 175.900 0.072 0.000 0.990 351 Y CA -0.924 57.251 58.100 0.124 0.000 1.033 351 Y CB 1.459 39.950 38.460 0.052 0.000 1.259 351 Y HN -0.152 nan 8.280 nan 0.000 0.461 352 G N 0.208 109.098 108.800 0.151 0.000 2.489 352 G HA2 0.501 4.463 3.960 0.003 0.000 0.305 352 G HA3 0.501 4.463 3.960 0.003 0.000 0.305 352 G C -2.404 172.571 174.900 0.125 0.000 1.311 352 G CA -0.963 44.194 45.100 0.095 0.000 0.813 352 G HN 0.426 nan 8.290 nan 0.000 0.480 353 Y N -0.835 119.751 120.300 0.477 0.000 2.567 353 Y HA 0.756 5.308 4.550 0.003 0.000 0.333 353 Y C -0.019 176.082 175.900 0.336 0.000 1.106 353 Y CA -0.784 57.590 58.100 0.456 0.000 1.157 353 Y CB 2.312 40.968 38.460 0.325 0.000 1.277 353 Y HN 0.750 nan 8.280 nan 0.000 0.490 354 H N 1.372 120.559 119.070 0.195 0.000 3.240 354 H HA 0.264 4.822 4.556 0.003 0.000 0.326 354 H C -1.509 173.692 175.328 -0.212 0.000 1.015 354 H CA -0.871 54.945 56.048 -0.386 0.000 1.504 354 H CB 0.239 29.378 29.762 -1.040 0.000 1.754 354 H HN 0.742 nan 8.280 nan 0.000 0.505 355 H N 2.551 121.366 119.070 -0.426 0.000 2.519 355 H HA 0.464 5.022 4.556 0.003 0.000 0.316 355 H C -0.815 174.255 175.328 -0.430 0.000 1.065 355 H CA -0.941 54.904 56.048 -0.339 0.000 1.264 355 H CB 1.340 31.016 29.762 -0.144 0.000 1.413 355 H HN 0.344 nan 8.280 nan 0.000 0.465 356 S N 3.725 119.267 115.700 -0.265 0.000 2.411 356 S HA 0.102 4.574 4.470 0.003 0.000 0.304 356 S C 0.027 174.594 174.600 -0.055 0.000 1.098 356 S CA -0.387 57.712 58.200 -0.170 0.000 1.068 356 S CB -0.470 62.642 63.200 -0.146 0.000 1.032 356 S HN 0.664 nan 8.310 nan 0.000 0.511 357 N N 1.382 120.070 118.700 -0.019 0.000 2.405 357 N HA 0.353 5.095 4.740 0.003 0.000 0.285 357 N C 0.032 175.527 175.510 -0.025 0.000 1.262 357 N CA -0.795 52.236 53.050 -0.032 0.000 0.773 357 N CB 1.436 39.900 38.487 -0.039 0.000 1.490 357 N HN 0.131 nan 8.380 nan 0.000 0.486 358 D N 0.460 120.838 120.400 -0.038 0.000 2.263 358 D HA -0.096 4.546 4.640 0.003 0.000 0.208 358 D C 1.009 177.300 176.300 -0.015 0.000 0.971 358 D CA 1.387 55.372 54.000 -0.024 0.000 0.867 358 D CB 0.271 41.055 40.800 -0.027 0.000 0.929 358 D HN 0.513 nan 8.370 nan 0.000 0.492 359 Q N -0.619 119.172 119.800 -0.014 0.000 2.096 359 Q HA 0.288 4.630 4.340 0.003 0.000 0.197 359 Q C 1.249 177.256 176.000 0.012 0.000 0.964 359 Q CA 1.128 56.929 55.803 -0.002 0.000 0.838 359 Q CB 0.453 29.188 28.738 -0.005 0.000 0.906 359 Q HN 0.285 nan 8.270 nan 0.000 0.444 360 G N -1.334 107.480 108.800 0.024 0.000 2.566 360 G HA2 0.418 4.380 3.960 0.003 0.000 0.138 360 G HA3 0.418 4.380 3.960 0.003 0.000 0.138 360 G C -1.452 173.458 174.900 0.018 0.000 1.133 360 G CA -0.216 44.896 45.100 0.021 0.000 1.037 360 G HN 0.466 nan 8.290 nan 0.000 0.491 361 S N -2.129 113.560 115.700 -0.017 0.000 2.675 361 S HA 0.651 5.123 4.470 0.003 0.000 0.297 361 S C -0.011 174.509 174.600 -0.134 0.000 1.035 361 S CA 0.461 58.562 58.200 -0.166 0.000 0.852 361 S CB 1.141 64.223 63.200 -0.197 0.000 1.051 361 S HN 2.615 nan 8.310 nan 0.000 0.451 362 G N 0.153 108.798 108.800 -0.258 0.000 4.491 362 G HA2 0.125 4.088 3.960 0.003 0.000 0.216 362 G HA3 0.125 4.088 3.960 0.003 0.000 0.216 362 G C -0.670 173.851 174.900 -0.631 0.000 0.705 362 G CA -0.528 44.049 45.100 -0.871 0.000 0.832 362 G HN 0.655 nan 8.290 nan 0.000 0.602 363 Y N 1.858 122.070 120.300 -0.147 0.000 2.496 363 Y HA 0.482 5.034 4.550 0.003 0.000 0.334 363 Y C 0.675 176.618 175.900 0.072 0.000 1.080 363 Y CA 0.636 58.719 58.100 -0.029 0.000 1.355 363 Y CB 1.325 39.752 38.460 -0.056 0.000 1.193 363 Y HN 0.288 nan 8.280 nan 0.000 0.523 364 A N 3.098 126.122 122.820 0.340 0.000 2.385 364 A HA 0.771 5.094 4.320 0.003 0.000 0.290 364 A C -0.447 177.382 177.584 0.408 0.000 1.094 364 A CA -0.590 51.650 52.037 0.338 0.000 0.729 364 A CB 0.325 19.523 19.000 0.331 0.000 1.194 364 A HN 0.833 nan 8.150 nan 0.000 0.442 365 A N 1.652 124.654 122.820 0.303 0.000 2.406 365 A HA 0.490 4.812 4.320 0.003 0.000 0.243 365 A C -0.007 177.757 177.584 0.299 0.000 1.082 365 A CA 0.049 52.246 52.037 0.267 0.000 0.786 365 A CB 0.188 19.281 19.000 0.156 0.000 1.029 365 A HN 0.750 nan 8.150 nan 0.000 0.495 366 D N 0.804 121.360 120.400 0.261 0.000 2.427 366 D HA 0.462 5.104 4.640 0.003 0.000 0.226 366 D C 0.995 177.419 176.300 0.208 0.000 1.076 366 D CA 0.259 54.437 54.000 0.297 0.000 0.849 366 D CB 1.202 42.153 40.800 0.251 0.000 1.052 366 D HN 0.539 nan 8.370 nan 0.000 0.515 367 K N 3.466 123.972 120.400 0.178 0.000 2.228 367 K HA -0.037 4.285 4.320 0.003 0.000 0.202 367 K C 1.594 178.269 176.600 0.125 0.000 1.051 367 K CA 0.684 57.042 56.287 0.118 0.000 0.960 367 K CB -0.321 32.233 32.500 0.090 0.000 0.743 367 K HN 0.408 nan 8.250 nan 0.000 0.458 368 E N 0.916 121.205 120.200 0.149 0.000 2.051 368 E HA -0.143 4.209 4.350 0.003 0.000 0.192 368 E C 2.377 179.067 176.600 0.150 0.000 0.991 368 E CA 2.041 58.522 56.400 0.135 0.000 0.799 368 E CB -0.009 29.773 29.700 0.135 0.000 0.748 368 E HN 0.736 nan 8.360 nan 0.000 0.449 369 S N -0.941 114.874 115.700 0.193 0.000 2.439 369 S HA -0.006 4.466 4.470 0.003 0.000 0.224 369 S C 2.068 176.875 174.600 0.344 0.000 1.029 369 S CA 0.988 59.327 58.200 0.232 0.000 0.946 369 S CB -0.182 63.144 63.200 0.209 0.000 0.797 369 S HN 0.025 nan 8.310 nan 0.000 0.504 370 T N 1.853 116.585 114.554 0.296 0.000 2.881 370 T HA -0.044 4.308 4.350 0.003 0.000 0.270 370 T C 1.835 176.632 174.700 0.162 0.000 1.068 370 T CA 1.661 63.880 62.100 0.197 0.000 1.131 370 T CB -0.325 68.547 68.868 0.007 0.000 0.871 370 T HN 0.471 nan 8.240 nan 0.000 0.479 371 Q N 1.506 121.389 119.800 0.138 0.000 2.163 371 Q HA 0.096 4.438 4.340 0.003 0.000 0.198 371 Q C 2.130 178.225 176.000 0.158 0.000 0.954 371 Q CA 1.329 57.196 55.803 0.106 0.000 0.851 371 Q CB -0.188 28.595 28.738 0.075 0.000 0.928 371 Q HN 0.433 nan 8.270 nan 0.000 0.459 372 K N -0.745 119.769 120.400 0.189 0.000 2.209 372 K HA -0.086 4.236 4.320 0.003 0.000 0.204 372 K C 1.594 178.383 176.600 0.315 0.000 1.048 372 K CA 1.160 57.572 56.287 0.208 0.000 0.940 372 K CB -0.112 32.496 32.500 0.179 0.000 0.729 372 K HN 0.241 nan 8.250 nan 0.000 0.451 373 A N 0.566 123.629 122.820 0.404 0.000 1.878 373 A HA 0.030 4.352 4.320 0.003 0.000 0.213 373 A C 2.542 180.480 177.584 0.590 0.000 1.192 373 A CA 1.206 53.609 52.037 0.610 0.000 0.619 373 A CB -1.194 18.257 19.000 0.752 0.000 0.837 373 A HN 0.347 nan 8.150 nan 0.000 0.446 374 F N 0.528 120.748 119.950 0.450 0.000 2.065 374 F HA -0.265 4.264 4.527 0.003 0.000 0.298 374 F C 2.141 178.062 175.800 0.201 0.000 1.112 374 F CA 2.444 60.602 58.000 0.263 0.000 1.212 374 F CB -1.438 37.578 39.000 0.026 0.000 0.975 374 F HN 0.354 nan 8.300 nan 0.000 0.476 375 D N -0.016 120.481 120.400 0.163 0.000 2.126 375 D HA -0.124 4.518 4.640 0.003 0.000 0.190 375 D C 2.502 178.866 176.300 0.108 0.000 1.001 375 D CA 1.945 56.015 54.000 0.117 0.000 0.841 375 D CB -1.226 39.640 40.800 0.110 0.000 0.949 375 D HN 0.431 nan 8.370 nan 0.000 0.446 376 G N 0.486 109.373 108.800 0.144 0.000 2.453 376 G HA2 -0.233 3.729 3.960 0.003 0.000 0.215 376 G HA3 -0.233 3.729 3.960 0.003 0.000 0.215 376 G C 1.997 176.869 174.900 -0.046 0.000 1.201 376 G CA 1.030 46.142 45.100 0.019 0.000 0.784 376 G HN 0.273 nan 8.290 nan 0.000 0.545 377 I N 0.924 121.525 120.570 0.052 0.000 2.361 377 I HA -0.126 4.046 4.170 0.003 0.000 0.251 377 I C 3.190 179.350 176.117 0.071 0.000 1.133 377 I CA 1.819 63.146 61.300 0.045 0.000 1.413 377 I CB -1.214 36.905 38.000 0.198 0.000 1.073 377 I HN 0.308 nan 8.210 nan 0.000 0.424 378 T N 0.034 114.648 114.554 0.099 0.000 2.652 378 T HA -0.210 4.142 4.350 0.003 0.000 0.267 378 T C 1.917 176.635 174.700 0.030 0.000 1.039 378 T CA 1.785 63.925 62.100 0.067 0.000 1.153 378 T CB -0.467 68.439 68.868 0.062 0.000 0.863 378 T HN 0.475 nan 8.240 nan 0.000 0.428 379 N N 0.648 119.357 118.700 0.015 0.000 2.223 379 N HA -0.100 4.643 4.740 0.003 0.000 0.185 379 N C 1.971 177.470 175.510 -0.018 0.000 1.016 379 N CA 0.926 53.974 53.050 -0.004 0.000 0.863 379 N CB -0.108 38.373 38.487 -0.010 0.000 0.983 379 N HN 0.457 nan 8.380 nan 0.000 0.429 380 K N 1.206 121.582 120.400 -0.040 0.000 2.002 380 K HA -0.082 4.240 4.320 0.003 0.000 0.209 380 K C 1.959 178.554 176.600 -0.009 0.000 1.048 380 K CA 1.048 57.306 56.287 -0.048 0.000 0.930 380 K CB -0.066 32.380 32.500 -0.090 0.000 0.714 380 K HN -0.140 nan 8.250 nan 0.000 0.438 381 V N 2.349 122.269 119.914 0.010 0.000 2.287 381 V HA -0.275 3.847 4.120 0.003 0.000 0.248 381 V C 2.063 178.170 176.094 0.021 0.000 1.053 381 V CA 2.080 64.396 62.300 0.027 0.000 1.027 381 V CB -0.724 31.124 31.823 0.041 0.000 0.646 381 V HN 0.437 nan 8.190 nan 0.000 0.447 382 N N 0.158 118.866 118.700 0.014 0.000 2.166 382 N HA -0.124 4.618 4.740 0.003 0.000 0.186 382 N C 2.092 177.605 175.510 0.005 0.000 1.019 382 N CA 1.705 54.759 53.050 0.008 0.000 0.856 382 N CB -0.400 38.091 38.487 0.006 0.000 0.993 382 N HN 0.420 nan 8.380 nan 0.000 0.426 383 S N 0.238 115.941 115.700 0.005 0.000 2.368 383 S HA -0.049 4.423 4.470 0.003 0.000 0.225 383 S C 2.214 176.825 174.600 0.019 0.000 1.030 383 S CA 0.710 58.915 58.200 0.008 0.000 0.999 383 S CB -0.266 62.935 63.200 0.002 0.000 0.844 383 S HN 0.088 nan 8.310 nan 0.000 0.459 384 V N 1.790 121.722 119.914 0.029 0.000 2.407 384 V HA -0.126 3.996 4.120 0.003 0.000 0.248 384 V C 1.954 178.066 176.094 0.030 0.000 1.055 384 V CA 1.452 63.786 62.300 0.056 0.000 1.049 384 V CB -0.571 31.301 31.823 0.082 0.000 0.662 384 V HN 0.447 nan 8.190 nan 0.000 0.455 385 I N 0.150 120.723 120.570 0.004 0.000 2.339 385 I HA -0.046 4.126 4.170 0.003 0.000 0.245 385 I C 2.350 178.434 176.117 -0.056 0.000 1.096 385 I CA 1.283 62.559 61.300 -0.040 0.000 1.408 385 I CB -0.419 37.566 38.000 -0.024 0.000 1.092 385 I HN 0.240 nan 8.210 nan 0.000 0.423 386 A N -0.081 122.722 122.820 -0.028 0.000 2.238 386 A HA 0.014 4.336 4.320 0.003 0.000 0.208 386 A C 1.861 179.432 177.584 -0.021 0.000 1.177 386 A CA 0.585 52.605 52.037 -0.028 0.000 0.804 386 A CB -0.148 18.843 19.000 -0.015 0.000 0.823 386 A HN 0.105 nan 8.150 nan 0.000 0.482 387 K N -1.092 119.299 120.400 -0.014 0.000 2.356 387 K HA 0.169 4.491 4.320 0.003 0.000 0.195 387 K C 0.448 177.045 176.600 -0.005 0.000 1.037 387 K CA 0.033 56.323 56.287 0.005 0.000 1.014 387 K CB -0.255 32.265 32.500 0.033 0.000 0.815 387 K HN 0.521 nan 8.250 nan 0.000 0.507 388 M N 2.156 121.721 119.600 -0.059 0.000 2.246 388 M HA 0.008 4.490 4.480 0.003 0.000 0.350 388 M C -0.134 176.103 176.300 -0.104 0.000 1.406 388 M CA 0.234 55.461 55.300 -0.123 0.000 1.089 388 M CB 0.028 32.460 32.600 -0.279 0.000 1.782 388 M HN -0.010 nan 8.290 nan 0.000 0.457 389 N N 3.059 121.711 118.700 -0.080 0.000 2.426 389 N HA 0.255 4.997 4.740 0.003 0.000 0.257 389 N C -1.193 174.259 175.510 -0.097 0.000 1.002 389 N CA -0.060 52.955 53.050 -0.058 0.000 0.942 389 N CB 0.693 39.175 38.487 -0.009 0.000 1.112 389 N HN 0.748 nan 8.380 nan 0.000 0.499 390 T N 1.120 115.622 114.554 -0.086 0.000 3.250 390 T HA 0.165 4.517 4.350 0.003 0.000 0.391 390 T C 0.332 175.003 174.700 -0.048 0.000 1.502 390 T CA -0.921 61.122 62.100 -0.096 0.000 1.320 390 T CB 0.663 69.463 68.868 -0.113 0.000 1.102 390 T HN 0.522 nan 8.240 nan 0.000 0.610 391 Q N 2.175 121.957 119.800 -0.030 0.000 2.272 391 Q HA 0.478 4.820 4.340 0.003 0.000 0.192 391 Q C -0.726 175.300 176.000 0.044 0.000 1.059 391 Q CA -0.936 54.881 55.803 0.024 0.000 1.084 391 Q CB 0.715 29.475 28.738 0.037 0.000 1.139 391 Q HN 0.575 nan 8.270 nan 0.000 0.593 392 F N -0.057 119.867 119.950 -0.043 0.000 2.420 392 F HA 0.492 5.021 4.527 0.003 0.000 0.352 392 F C -0.205 175.571 175.800 -0.039 0.000 1.108 392 F CA 0.412 58.385 58.000 -0.045 0.000 1.162 392 F CB 0.670 39.647 39.000 -0.038 0.000 1.118 392 F HN 0.794 nan 8.300 nan 0.000 0.510 393 E N 2.966 122.798 120.200 -0.614 0.000 2.446 393 E HA 0.732 5.084 4.350 0.003 0.000 0.276 393 E C -0.992 175.281 176.600 -0.544 0.000 0.969 393 E CA -0.331 55.852 56.400 -0.362 0.000 0.800 393 E CB 1.363 30.953 29.700 -0.183 0.000 1.341 393 E HN 0.927 nan 8.360 nan 0.000 0.460 394 A N -0.444 122.228 122.820 -0.247 0.000 2.508 394 A HA 0.546 4.868 4.320 0.003 0.000 0.250 394 A C 1.679 179.193 177.584 -0.117 0.000 1.208 394 A CA 1.243 53.159 52.037 -0.201 0.000 0.960 394 A CB -0.376 18.581 19.000 -0.072 0.000 1.099 394 A HN 1.586 nan 8.150 nan 0.000 0.542 395 V N -0.366 119.500 119.914 -0.080 0.000 0.660 395 V HA -0.360 3.762 4.120 0.003 0.000 0.092 395 V C 1.671 177.758 176.094 -0.012 0.000 1.212 395 V CA 1.784 64.059 62.300 -0.042 0.000 3.197 395 V CB -2.078 29.703 31.823 -0.069 0.000 0.416 395 V HN 1.174 nan 8.190 nan 0.000 0.405 396 G N 2.265 111.046 108.800 -0.030 0.000 2.391 396 G HA2 0.376 4.338 3.960 0.003 0.000 0.234 396 G HA3 0.376 4.338 3.960 0.003 0.000 0.234 396 G C -0.346 174.542 174.900 -0.021 0.000 1.284 396 G CA 0.485 45.576 45.100 -0.015 0.000 0.873 396 G HN 0.704 nan 8.290 nan 0.000 0.549 397 K N 0.858 121.241 120.400 -0.029 0.000 2.439 397 K HA 0.450 4.772 4.320 0.003 0.000 0.260 397 K C -0.888 175.531 176.600 -0.302 0.000 1.032 397 K CA -0.894 55.291 56.287 -0.169 0.000 0.882 397 K CB 2.346 34.722 32.500 -0.206 0.000 1.420 397 K HN 0.485 nan 8.250 nan 0.000 0.455 398 E N 1.195 121.035 120.200 -0.599 0.000 2.234 398 E HA 0.465 4.817 4.350 0.003 0.000 0.266 398 E C -1.200 174.900 176.600 -0.834 0.000 0.877 398 E CA -0.546 55.555 56.400 -0.498 0.000 0.758 398 E CB 1.548 31.067 29.700 -0.301 0.000 1.170 398 E HN 0.316 nan 8.360 nan 0.000 0.415 399 F N 0.382 120.336 119.950 0.008 0.000 2.574 399 F HA 0.181 4.710 4.527 0.003 0.000 0.313 399 F C 0.791 176.614 175.800 0.038 0.000 1.130 399 F CA -0.937 57.075 58.000 0.021 0.000 0.936 399 F CB 1.703 40.714 39.000 0.019 0.000 1.219 399 F HN 0.290 nan 8.300 nan 0.000 0.445 400 S N 1.190 117.022 115.700 0.219 0.000 2.587 400 S HA 0.048 4.520 4.470 0.003 0.000 0.260 400 S C 0.918 175.609 174.600 0.152 0.000 1.353 400 S CA -0.438 57.863 58.200 0.169 0.000 0.995 400 S CB 0.488 63.783 63.200 0.159 0.000 0.912 400 S HN 0.733 nan 8.310 nan 0.000 0.568 401 N N 0.620 119.389 118.700 0.116 0.000 2.571 401 N HA -0.034 4.708 4.740 0.003 0.000 0.189 401 N C 0.668 176.220 175.510 0.071 0.000 1.154 401 N CA 0.351 53.454 53.050 0.088 0.000 0.907 401 N CB -0.444 38.087 38.487 0.074 0.000 0.977 401 N HN 0.626 nan 8.380 nan 0.000 0.449 402 L N 0.215 121.486 121.223 0.080 0.000 2.910 402 L HA 0.257 4.599 4.340 0.003 0.000 0.252 402 L C 0.293 177.199 176.870 0.060 0.000 1.195 402 L CA 0.109 54.986 54.840 0.062 0.000 1.003 402 L CB 0.226 42.323 42.059 0.063 0.000 1.328 402 L HN -0.006 nan 8.230 nan 0.000 0.540 403 E N -0.605 119.639 120.200 0.073 0.000 2.736 403 E HA 0.106 4.458 4.350 0.003 0.000 0.208 403 E C 1.030 177.601 176.600 -0.048 0.000 0.996 403 E CA -0.301 56.128 56.400 0.048 0.000 1.104 403 E CB 0.659 30.454 29.700 0.158 0.000 1.111 403 E HN 0.074 nan 8.360 nan 0.000 0.455 404 R N 0.957 121.438 120.500 -0.031 0.000 2.105 404 R HA -0.074 4.268 4.340 0.003 0.000 0.239 404 R C 1.856 178.085 176.300 -0.118 0.000 1.135 404 R CA 1.428 57.490 56.100 -0.063 0.000 0.967 404 R CB -0.128 30.158 30.300 -0.024 0.000 0.861 404 R HN 0.164 nan 8.270 nan 0.000 0.442 405 R N -0.652 119.789 120.500 -0.099 0.000 2.066 405 R HA -0.086 4.256 4.340 0.003 0.000 0.232 405 R C 2.085 178.280 176.300 -0.174 0.000 1.131 405 R CA 1.252 57.288 56.100 -0.106 0.000 0.955 405 R CB -0.622 29.639 30.300 -0.065 0.000 0.851 405 R HN 0.092 nan 8.270 nan 0.000 0.432 406 L N 1.723 122.818 121.223 -0.213 0.000 2.042 406 L HA -0.207 4.135 4.340 0.003 0.000 0.210 406 L C 2.249 178.724 176.870 -0.657 0.000 1.076 406 L CA 1.891 56.546 54.840 -0.308 0.000 0.749 406 L CB -0.544 41.386 42.059 -0.215 0.000 0.893 406 L HN 0.212 nan 8.230 nan 0.000 0.432 407 E N -1.030 118.607 120.200 -0.937 0.000 2.110 407 E HA -0.274 4.078 4.350 0.003 0.000 0.193 407 E C 2.065 178.408 176.600 -0.428 0.000 0.988 407 E CA 1.325 57.067 56.400 -1.096 0.000 0.804 407 E CB -0.330 28.985 29.700 -0.641 0.000 0.745 407 E HN 0.672 nan 8.360 nan 0.000 0.458 408 N N 0.539 119.075 118.700 -0.273 0.000 2.188 408 N HA -0.148 4.594 4.740 0.003 0.000 0.184 408 N C 2.215 177.652 175.510 -0.121 0.000 1.018 408 N CA 0.547 53.510 53.050 -0.146 0.000 0.858 408 N CB -0.080 38.345 38.487 -0.103 0.000 0.989 408 N HN 0.289 nan 8.380 nan 0.000 0.426 409 L N 1.478 122.616 121.223 -0.143 0.000 2.012 409 L HA -0.215 4.128 4.340 0.003 0.000 0.210 409 L C 2.376 179.210 176.870 -0.060 0.000 1.073 409 L CA 1.435 56.219 54.840 -0.092 0.000 0.748 409 L CB -0.736 41.271 42.059 -0.087 0.000 0.891 409 L HN 0.349 nan 8.230 nan 0.000 0.431 410 N N 0.318 118.967 118.700 -0.085 0.000 2.120 410 N HA -0.293 4.449 4.740 0.003 0.000 0.188 410 N C 1.926 177.459 175.510 0.039 0.000 1.024 410 N CA 1.750 54.813 53.050 0.022 0.000 0.852 410 N CB -0.003 38.546 38.487 0.103 0.000 1.003 410 N HN 0.379 nan 8.380 nan 0.000 0.424 411 K N 1.122 121.520 120.400 -0.003 0.000 2.062 411 K HA -0.149 4.173 4.320 0.003 0.000 0.205 411 K C 2.087 178.692 176.600 0.008 0.000 1.051 411 K CA 1.138 57.434 56.287 0.014 0.000 0.941 411 K CB -0.072 32.425 32.500 -0.006 0.000 0.719 411 K HN -0.077 nan 8.250 nan 0.000 0.440 412 K N 0.709 121.098 120.400 -0.018 0.000 2.147 412 K HA -0.097 4.225 4.320 0.003 0.000 0.205 412 K C 2.074 178.653 176.600 -0.035 0.000 1.049 412 K CA 1.472 57.740 56.287 -0.032 0.000 0.936 412 K CB -0.079 32.393 32.500 -0.047 0.000 0.722 412 K HN 0.231 nan 8.250 nan 0.000 0.446 413 M N 0.169 119.767 119.600 -0.005 0.000 2.098 413 M HA -0.137 4.346 4.480 0.003 0.000 0.262 413 M C 1.397 177.758 176.300 0.101 0.000 1.072 413 M CA 1.598 56.905 55.300 0.011 0.000 1.133 413 M CB -0.058 32.596 32.600 0.091 0.000 1.344 413 M HN 0.102 nan 8.290 nan 0.000 0.414 414 E N 0.537 120.827 120.200 0.151 0.000 2.110 414 E HA -0.212 4.140 4.350 0.003 0.000 0.193 414 E C 1.576 178.281 176.600 0.175 0.000 0.988 414 E CA 1.301 57.825 56.400 0.206 0.000 0.804 414 E CB -0.547 29.238 29.700 0.143 0.000 0.745 414 E HN 0.576 nan 8.360 nan 0.000 0.458 415 D N 0.288 120.743 120.400 0.091 0.000 2.144 415 D HA -0.083 4.559 4.640 0.003 0.000 0.200 415 D C 1.994 178.316 176.300 0.038 0.000 0.978 415 D CA 1.301 55.341 54.000 0.066 0.000 0.833 415 D CB -0.478 40.337 40.800 0.025 0.000 0.961 415 D HN 0.295 nan 8.370 nan 0.000 0.470 416 G N -0.403 108.373 108.800 -0.039 0.000 2.402 416 G HA2 -0.217 3.745 3.960 0.003 0.000 0.216 416 G HA3 -0.217 3.745 3.960 0.003 0.000 0.216 416 G C 1.529 176.343 174.900 -0.143 0.000 1.162 416 G CA 0.107 45.114 45.100 -0.156 0.000 0.777 416 G HN 0.241 nan 8.290 nan 0.000 0.539 417 F N -0.098 119.903 119.950 0.084 0.000 2.206 417 F HA 0.073 4.602 4.527 0.003 0.000 0.298 417 F C 2.428 178.366 175.800 0.230 0.000 1.090 417 F CA 0.362 58.451 58.000 0.149 0.000 1.323 417 F CB -0.184 38.964 39.000 0.246 0.000 1.028 417 F HN 0.104 nan 8.300 nan 0.000 0.492 418 L N 0.498 121.944 121.223 0.372 0.000 2.043 418 L HA -0.270 4.072 4.340 0.003 0.000 0.212 418 L C 1.778 178.761 176.870 0.189 0.000 1.075 418 L CA 1.979 56.990 54.840 0.286 0.000 0.752 418 L CB -0.760 41.428 42.059 0.216 0.000 0.891 418 L HN -0.024 nan 8.230 nan 0.000 0.432 419 D N -1.105 119.361 120.400 0.109 0.000 2.117 419 D HA -0.144 4.498 4.640 0.003 0.000 0.198 419 D C 2.336 178.671 176.300 0.057 0.000 0.982 419 D CA 1.555 55.585 54.000 0.050 0.000 0.828 419 D CB -0.326 40.464 40.800 -0.017 0.000 0.967 419 D HN 0.261 nan 8.370 nan 0.000 0.464 420 V N -0.148 119.782 119.914 0.026 0.000 2.261 420 V HA -0.223 3.899 4.120 0.003 0.000 0.246 420 V C 2.128 178.196 176.094 -0.044 0.000 1.047 420 V CA 1.486 63.752 62.300 -0.057 0.000 1.015 420 V CB -0.676 31.052 31.823 -0.157 0.000 0.642 420 V HN 0.286 nan 8.190 nan 0.000 0.446 421 W N 0.236 121.628 121.300 0.153 0.000 2.363 421 W HA -0.154 4.508 4.660 0.003 0.000 0.296 421 W C 2.660 179.196 176.519 0.027 0.000 1.212 421 W CA 1.619 59.046 57.345 0.137 0.000 1.260 421 W CB -0.789 28.780 29.460 0.182 0.000 1.131 421 W HN 0.142 nan 8.180 nan 0.000 0.530 422 T N -0.405 114.274 114.554 0.208 0.000 2.643 422 T HA -0.326 4.026 4.350 0.003 0.000 0.264 422 T C 1.366 176.087 174.700 0.035 0.000 1.045 422 T CA 1.687 63.816 62.100 0.048 0.000 1.155 422 T CB -1.016 67.865 68.868 0.022 0.000 0.863 422 T HN 0.114 nan 8.240 nan 0.000 0.420 423 Y N 2.691 122.967 120.300 -0.040 0.000 2.114 423 Y HA -0.250 4.302 4.550 0.004 0.000 0.282 423 Y C 2.261 178.128 175.900 -0.056 0.000 1.165 423 Y CA 1.600 59.668 58.100 -0.055 0.000 1.148 423 Y CB -0.487 37.939 38.460 -0.057 0.000 0.972 423 Y HN 0.155 nan 8.280 nan 0.000 0.504 424 N N -0.077 118.650 118.700 0.045 0.000 2.142 424 N HA -0.126 4.616 4.740 0.003 0.000 0.186 424 N C 1.991 177.474 175.510 -0.044 0.000 1.023 424 N CA 1.484 54.526 53.050 -0.014 0.000 0.852 424 N CB -0.897 37.590 38.487 0.001 0.000 0.998 424 N HN 0.471 nan 8.380 nan 0.000 0.424 425 A N 1.694 124.476 122.820 -0.064 0.000 1.877 425 A HA -0.142 4.180 4.320 0.003 0.000 0.216 425 A C 2.022 179.454 177.584 -0.253 0.000 1.186 425 A CA 1.296 53.164 52.037 -0.280 0.000 0.620 425 A CB -0.407 18.082 19.000 -0.852 0.000 0.822 425 A HN 0.202 nan 8.150 nan 0.000 0.443 426 E N -0.420 119.636 120.200 -0.240 0.000 2.058 426 E HA -0.199 4.153 4.350 0.003 0.000 0.194 426 E C 1.962 178.427 176.600 -0.225 0.000 0.997 426 E CA 1.199 57.467 56.400 -0.220 0.000 0.801 426 E CB -0.459 29.117 29.700 -0.208 0.000 0.746 426 E HN 0.455 nan 8.360 nan 0.000 0.450 427 L N 0.665 121.706 121.223 -0.303 0.000 2.093 427 L HA -0.138 4.204 4.340 0.003 0.000 0.208 427 L C 2.439 179.219 176.870 -0.150 0.000 1.085 427 L CA 0.838 55.513 54.840 -0.275 0.000 0.755 427 L CB -0.795 41.023 42.059 -0.402 0.000 0.904 427 L HN 0.115 nan 8.230 nan 0.000 0.435 428 L N -1.034 120.124 121.223 -0.108 0.000 1.971 428 L HA -0.241 4.101 4.340 0.003 0.000 0.215 428 L C 2.482 179.327 176.870 -0.041 0.000 1.072 428 L CA 1.814 56.630 54.840 -0.041 0.000 0.758 428 L CB -0.710 41.361 42.059 0.020 0.000 0.889 428 L HN 0.056 nan 8.230 nan 0.000 0.433 429 V N -0.465 119.415 119.914 -0.057 0.000 2.287 429 V HA -0.341 3.781 4.120 0.003 0.000 0.248 429 V C 2.592 178.656 176.094 -0.050 0.000 1.053 429 V CA 2.056 64.328 62.300 -0.046 0.000 1.027 429 V CB -0.620 31.165 31.823 -0.062 0.000 0.646 429 V HN 0.442 nan 8.190 nan 0.000 0.447 430 L N -1.254 119.925 121.223 -0.073 0.000 1.989 430 L HA -0.277 4.065 4.340 0.003 0.000 0.211 430 L C 2.574 179.413 176.870 -0.052 0.000 1.071 430 L CA 2.141 56.941 54.840 -0.067 0.000 0.749 430 L CB -0.484 41.521 42.059 -0.090 0.000 0.890 430 L HN 0.347 nan 8.230 nan 0.000 0.431 431 M N -0.993 118.573 119.600 -0.055 0.000 2.067 431 M HA -0.183 4.299 4.480 0.003 0.000 0.260 431 M C 2.172 178.455 176.300 -0.028 0.000 1.069 431 M CA 1.523 56.800 55.300 -0.040 0.000 1.117 431 M CB -0.385 32.192 32.600 -0.040 0.000 1.334 431 M HN 0.103 nan 8.290 nan 0.000 0.407 432 E N 0.449 120.633 120.200 -0.026 0.000 2.204 432 E HA -0.129 4.223 4.350 0.003 0.000 0.195 432 E C 1.585 178.173 176.600 -0.021 0.000 0.990 432 E CA 0.932 57.318 56.400 -0.024 0.000 0.821 432 E CB -0.553 29.137 29.700 -0.017 0.000 0.750 432 E HN 0.463 nan 8.360 nan 0.000 0.477 433 N N 0.937 119.627 118.700 -0.017 0.000 2.171 433 N HA -0.141 4.601 4.740 0.003 0.000 0.184 433 N C 1.700 177.207 175.510 -0.004 0.000 1.021 433 N CA 0.739 53.784 53.050 -0.008 0.000 0.854 433 N CB -0.249 38.232 38.487 -0.010 0.000 0.994 433 N HN 0.329 nan 8.380 nan 0.000 0.426 434 E N 1.071 121.265 120.200 -0.009 0.000 2.118 434 E HA -0.141 4.211 4.350 0.003 0.000 0.195 434 E C 1.347 177.955 176.600 0.014 0.000 0.992 434 E CA 0.904 57.303 56.400 -0.002 0.000 0.804 434 E CB 0.141 29.836 29.700 -0.010 0.000 0.741 434 E HN 0.320 nan 8.360 nan 0.000 0.458 435 R N -0.605 119.899 120.500 0.006 0.000 2.240 435 R HA 0.040 4.382 4.340 0.003 0.000 0.203 435 R C 2.153 178.462 176.300 0.015 0.000 1.011 435 R CA 0.945 57.056 56.100 0.018 0.000 1.007 435 R CB 0.104 30.401 30.300 -0.004 0.000 0.911 435 R HN 0.095 nan 8.270 nan 0.000 0.468 436 T N 1.524 116.075 114.554 -0.006 0.000 2.851 436 T HA 0.047 4.399 4.350 0.003 0.000 0.262 436 T C 1.884 176.603 174.700 0.033 0.000 1.043 436 T CA 0.710 62.796 62.100 -0.023 0.000 1.140 436 T CB 0.036 68.894 68.868 -0.017 0.000 0.872 436 T HN 0.088 nan 8.240 nan 0.000 0.446 437 L N 1.079 122.337 121.223 0.058 0.000 2.046 437 L HA -0.104 4.238 4.340 0.003 0.000 0.208 437 L C 2.325 179.227 176.870 0.054 0.000 1.077 437 L CA 1.219 56.101 54.840 0.070 0.000 0.747 437 L CB -0.695 41.378 42.059 0.024 0.000 0.896 437 L HN 0.170 nan 8.230 nan 0.000 0.432 438 D N -0.291 120.159 120.400 0.083 0.000 2.263 438 D HA -0.186 4.456 4.640 0.003 0.000 0.208 438 D C 1.840 178.186 176.300 0.075 0.000 0.971 438 D CA 0.985 55.083 54.000 0.164 0.000 0.867 438 D CB -0.075 40.870 40.800 0.241 0.000 0.929 438 D HN 0.214 nan 8.370 nan 0.000 0.492 439 F N 1.516 121.372 119.950 -0.157 0.000 2.098 439 F HA -0.158 4.372 4.527 0.004 0.000 0.294 439 F C 2.378 177.968 175.800 -0.351 0.000 1.107 439 F CA 1.457 59.284 58.000 -0.287 0.000 1.234 439 F CB -0.316 38.482 39.000 -0.336 0.000 1.002 439 F HN 0.005 nan 8.300 nan 0.000 0.472 440 H N -0.514 118.420 119.070 -0.226 0.000 2.319 440 H HA -0.168 4.390 4.556 0.003 0.000 0.299 440 H C 1.897 176.966 175.328 -0.431 0.000 1.092 440 H CA 1.806 57.650 56.048 -0.340 0.000 1.302 440 H CB -0.827 28.796 29.762 -0.231 0.000 1.373 440 H HN 0.302 nan 8.280 nan 0.000 0.497 441 D N 0.218 120.493 120.400 -0.209 0.000 2.149 441 D HA -0.140 4.502 4.640 0.003 0.000 0.198 441 D C 2.422 178.486 176.300 -0.394 0.000 0.990 441 D CA 1.479 55.333 54.000 -0.243 0.000 0.839 441 D CB -0.056 40.724 40.800 -0.033 0.000 0.948 441 D HN 0.269 nan 8.370 nan 0.000 0.460 442 S N -0.585 114.716 115.700 -0.665 0.000 2.371 442 S HA -0.099 4.373 4.470 0.003 0.000 0.224 442 S C 1.821 176.008 174.600 -0.689 0.000 1.029 442 S CA 0.851 58.432 58.200 -1.032 0.000 0.978 442 S CB -0.315 62.028 63.200 -1.429 0.000 0.833 442 S HN 0.180 nan 8.310 nan 0.000 0.466 443 N N 1.409 119.661 118.700 -0.747 0.000 2.166 443 N HA -0.048 4.694 4.740 0.003 0.000 0.186 443 N C 1.788 176.857 175.510 -0.735 0.000 1.019 443 N CA 1.421 54.000 53.050 -0.786 0.000 0.856 443 N CB -0.757 37.088 38.487 -1.070 0.000 0.993 443 N HN 0.344 nan 8.380 nan 0.000 0.426 444 V N 1.420 120.918 119.914 -0.693 0.000 2.323 444 V HA -0.194 3.928 4.120 0.003 0.000 0.244 444 V C 2.400 178.366 176.094 -0.213 0.000 1.041 444 V CA 1.511 63.545 62.300 -0.443 0.000 1.025 444 V CB -0.476 31.132 31.823 -0.359 0.000 0.656 444 V HN 0.276 nan 8.190 nan 0.000 0.451 445 K N 0.971 121.253 120.400 -0.197 0.000 2.160 445 K HA -0.214 4.108 4.320 0.003 0.000 0.206 445 K C 1.744 178.387 176.600 0.072 0.000 1.047 445 K CA 2.042 58.335 56.287 0.010 0.000 0.930 445 K CB -0.313 32.208 32.500 0.036 0.000 0.720 445 K HN 0.424 nan 8.250 nan 0.000 0.450 446 N N 0.098 118.752 118.700 -0.077 0.000 2.300 446 N HA -0.068 4.674 4.740 0.003 0.000 0.179 446 N C 1.426 176.938 175.510 0.004 0.000 1.016 446 N CA 0.718 53.743 53.050 -0.042 0.000 0.876 446 N CB -0.198 38.212 38.487 -0.129 0.000 0.979 446 N HN 0.121 nan 8.380 nan 0.000 0.432 447 L N 0.289 121.497 121.223 -0.026 0.000 1.976 447 L HA -0.144 4.198 4.340 0.003 0.000 0.209 447 L C 2.141 179.094 176.870 0.139 0.000 1.071 447 L CA 1.555 56.411 54.840 0.027 0.000 0.746 447 L CB -1.118 40.914 42.059 -0.046 0.000 0.890 447 L HN 0.162 nan 8.230 nan 0.000 0.432 448 Y N 0.401 120.753 120.300 0.087 0.000 2.139 448 Y HA -0.342 4.210 4.550 0.003 0.000 0.282 448 Y C 2.274 178.309 175.900 0.225 0.000 1.179 448 Y CA 2.304 60.539 58.100 0.224 0.000 1.161 448 Y CB -0.355 38.267 38.460 0.270 0.000 0.970 448 Y HN 0.343 nan 8.280 nan 0.000 0.511 449 D N -0.117 120.407 120.400 0.208 0.000 2.178 449 D HA -0.146 4.496 4.640 0.003 0.000 0.202 449 D C 1.976 178.265 176.300 -0.017 0.000 0.974 449 D CA 1.104 55.150 54.000 0.077 0.000 0.841 449 D CB -0.229 40.648 40.800 0.128 0.000 0.953 449 D HN 0.391 nan 8.370 nan 0.000 0.478 450 K N 0.486 120.889 120.400 0.005 0.000 2.288 450 K HA -0.035 4.287 4.320 0.003 0.000 0.201 450 K C 1.767 178.326 176.600 -0.068 0.000 1.048 450 K CA 0.335 56.614 56.287 -0.012 0.000 0.956 450 K CB 0.364 32.881 32.500 0.029 0.000 0.746 450 K HN -0.058 nan 8.250 nan 0.000 0.461 451 V N 0.748 120.597 119.914 -0.109 0.000 2.379 451 V HA -0.124 3.998 4.120 0.003 0.000 0.243 451 V C 2.398 178.171 176.094 -0.535 0.000 1.035 451 V CA 1.393 63.525 62.300 -0.279 0.000 1.035 451 V CB -0.404 31.287 31.823 -0.220 0.000 0.673 451 V HN 0.346 nan 8.190 nan 0.000 0.457 452 R N 0.087 120.286 120.500 -0.502 0.000 2.103 452 R HA -0.190 4.152 4.340 0.003 0.000 0.242 452 R C 2.110 178.235 176.300 -0.291 0.000 1.142 452 R CA 2.029 57.872 56.100 -0.429 0.000 0.960 452 R CB -0.277 29.913 30.300 -0.182 0.000 0.858 452 R HN 0.391 nan 8.270 nan 0.000 0.439 453 M N 0.048 119.529 119.600 -0.198 0.000 2.686 453 M HA -0.088 4.394 4.480 0.003 0.000 0.246 453 M C 1.860 178.065 176.300 -0.158 0.000 1.096 453 M CA 1.048 56.263 55.300 -0.142 0.000 1.076 453 M CB 0.239 32.791 32.600 -0.080 0.000 1.504 453 M HN 0.335 nan 8.290 nan 0.000 0.524 454 Q N -0.155 119.513 119.800 -0.220 0.000 2.442 454 Q HA 0.115 4.457 4.340 0.003 0.000 0.228 454 Q C 1.571 177.426 176.000 -0.243 0.000 0.902 454 Q CA 0.206 55.901 55.803 -0.181 0.000 0.933 454 Q CB 0.673 29.297 28.738 -0.190 0.000 1.071 454 Q HN 0.473 nan 8.270 nan 0.000 0.562 455 L N -0.648 120.330 121.223 -0.410 0.000 2.140 455 L HA 0.234 4.576 4.340 0.003 0.000 0.201 455 L C 1.033 177.783 176.870 -0.201 0.000 1.191 455 L CA 0.245 54.877 54.840 -0.346 0.000 0.825 455 L CB -0.410 41.301 42.059 -0.579 0.000 0.970 455 L HN 0.133 nan 8.230 nan 0.000 0.477 456 R N -0.563 119.811 120.500 -0.210 0.000 4.114 456 R HA -0.237 4.105 4.340 0.003 0.000 0.190 456 R C 1.142 177.463 176.300 0.035 0.000 0.245 456 R CA 0.844 56.881 56.100 -0.105 0.000 0.747 456 R CB -1.594 28.600 30.300 -0.177 0.000 1.025 456 R HN 0.242 nan 8.270 nan 0.000 0.546 457 D N 0.588 121.065 120.400 0.129 0.000 2.191 457 D HA -0.132 4.510 4.640 0.003 0.000 0.195 457 D C 1.274 177.817 176.300 0.405 0.000 1.003 457 D CA 1.911 56.082 54.000 0.285 0.000 0.867 457 D CB -0.379 40.639 40.800 0.364 0.000 0.926 457 D HN 0.260 nan 8.370 nan 0.000 0.450 458 N N -0.683 118.259 118.700 0.404 0.000 2.571 458 N HA 0.081 4.823 4.740 0.003 0.000 0.189 458 N C 0.398 176.018 175.510 0.184 0.000 1.154 458 N CA 0.560 53.871 53.050 0.436 0.000 0.907 458 N CB 0.311 39.120 38.487 0.537 0.000 0.977 458 N HN 0.293 nan 8.380 nan 0.000 0.449 459 V N -1.365 118.497 119.914 -0.086 0.000 3.216 459 V HA 0.483 4.605 4.120 0.003 0.000 0.302 459 V C -0.834 175.031 176.094 -0.381 0.000 1.286 459 V CA -1.124 60.906 62.300 -0.451 0.000 1.048 459 V CB 2.065 33.508 31.823 -0.634 0.000 1.081 459 V HN -0.190 nan 8.190 nan 0.000 0.442 460 K N 2.228 122.369 120.400 -0.431 0.000 2.274 460 K HA 0.537 4.859 4.320 0.003 0.000 0.262 460 K C -0.559 175.996 176.600 -0.075 0.000 0.961 460 K CA -0.368 55.786 56.287 -0.222 0.000 0.833 460 K CB 1.234 33.571 32.500 -0.273 0.000 1.102 460 K HN 0.857 nan 8.250 nan 0.000 0.436 461 E N 5.250 125.434 120.200 -0.026 0.000 2.159 461 E HA -0.033 4.319 4.350 0.003 0.000 0.272 461 E C 0.980 177.521 176.600 -0.098 0.000 1.138 461 E CA -0.309 56.026 56.400 -0.108 0.000 0.915 461 E CB 0.645 30.322 29.700 -0.038 0.000 1.028 461 E HN 0.424 nan 8.360 nan 0.000 0.423 462 L N 1.936 123.084 121.223 -0.124 0.000 1.973 462 L HA -0.096 4.246 4.340 0.003 0.000 0.208 462 L C 1.635 178.474 176.870 -0.051 0.000 1.073 462 L CA 2.559 57.359 54.840 -0.065 0.000 0.746 462 L CB -1.031 41.000 42.059 -0.047 0.000 0.891 462 L HN 0.862 nan 8.230 nan 0.000 0.433 463 G N -1.480 107.286 108.800 -0.057 0.000 3.768 463 G HA2 -0.200 3.762 3.960 0.003 0.000 0.214 463 G HA3 -0.200 3.762 3.960 0.003 0.000 0.214 463 G C 0.500 175.414 174.900 0.023 0.000 1.058 463 G CA 0.209 45.285 45.100 -0.040 0.000 0.890 463 G HN 0.385 nan 8.290 nan 0.000 0.393 464 N N 1.785 120.507 118.700 0.037 0.000 2.362 464 N HA 0.404 5.146 4.740 0.003 0.000 0.211 464 N C 1.363 176.917 175.510 0.073 0.000 1.170 464 N CA 0.859 53.949 53.050 0.066 0.000 0.828 464 N CB 0.241 38.759 38.487 0.052 0.000 1.034 464 N HN 1.644 nan 8.380 nan 0.000 0.475 465 G N -1.201 107.651 108.800 0.087 0.000 2.148 465 G HA2 -0.222 3.740 3.960 0.003 0.000 0.203 465 G HA3 -0.222 3.740 3.960 0.003 0.000 0.203 465 G C -0.254 174.701 174.900 0.092 0.000 0.993 465 G CA -0.034 45.123 45.100 0.095 0.000 0.661 465 G HN 0.473 nan 8.290 nan 0.000 0.518 466 c N -0.282 118.296 118.600 -0.037 0.000 2.470 466 c HA 0.876 5.448 4.570 0.003 0.000 0.341 466 c C -0.108 173.745 174.090 -0.395 0.000 1.190 466 c CA -0.772 55.510 56.329 -0.079 0.000 1.904 466 c CB 0.886 43.411 42.510 0.024 0.000 2.354 466 c HN 0.311 nan 8.230 nan 0.000 0.509 467 F N 0.974 120.923 119.950 -0.002 0.000 2.493 467 F HA 0.419 4.948 4.527 0.003 0.000 0.329 467 F C 0.224 175.884 175.800 -0.232 0.000 1.126 467 F CA -0.391 57.498 58.000 -0.186 0.000 0.937 467 F CB 1.032 39.819 39.000 -0.355 0.000 1.146 467 F HN 0.551 nan 8.300 nan 0.000 0.442 468 E N 3.407 123.546 120.200 -0.102 0.000 2.146 468 E HA 0.342 4.694 4.350 0.003 0.000 0.282 468 E C -1.175 175.267 176.600 -0.264 0.000 0.989 468 E CA -0.603 55.729 56.400 -0.114 0.000 0.799 468 E CB 0.814 30.462 29.700 -0.087 0.000 1.088 468 E HN 0.413 nan 8.360 nan 0.000 0.397 469 F N 2.951 122.810 119.950 -0.152 0.000 2.443 469 F HA 0.080 4.609 4.527 0.003 0.000 0.353 469 F C 0.598 176.337 175.800 -0.102 0.000 1.101 469 F CA 0.143 58.026 58.000 -0.195 0.000 1.226 469 F CB 0.560 39.387 39.000 -0.289 0.000 1.140 469 F HN 0.630 nan 8.300 nan 0.000 0.557 470 Y N 1.700 122.156 120.300 0.261 0.000 2.496 470 Y HA 0.084 4.636 4.550 0.003 0.000 0.313 470 Y C 0.122 176.225 175.900 0.338 0.000 1.184 470 Y CA -0.386 57.865 58.100 0.251 0.000 1.275 470 Y CB -0.583 38.014 38.460 0.229 0.000 1.103 470 Y HN 0.670 nan 8.280 nan 0.000 0.513 471 H N -4.296 114.951 119.070 0.295 0.000 2.887 471 H HA 0.577 5.135 4.556 0.003 0.000 0.290 471 H C -0.585 174.780 175.328 0.061 0.000 1.429 471 H CA -1.177 54.974 56.048 0.172 0.000 1.137 471 H CB 0.266 30.134 29.762 0.176 0.000 1.824 471 H HN -0.200 nan 8.280 nan 0.000 0.520 472 K N 0.093 120.530 120.400 0.062 0.000 2.355 472 K HA 0.575 4.897 4.320 0.003 0.000 0.270 472 K C -0.264 176.172 176.600 -0.275 0.000 1.003 472 K CA 0.074 56.318 56.287 -0.071 0.000 0.957 472 K CB 0.314 32.835 32.500 0.036 0.000 0.939 472 K HN 0.868 nan 8.250 nan 0.000 0.482 473 c N 3.884 122.280 118.600 -0.339 0.000 3.220 473 c HA 0.282 4.854 4.570 0.003 0.000 0.352 473 c C -0.651 173.250 174.090 -0.315 0.000 1.031 473 c CA -0.983 55.070 56.329 -0.461 0.000 1.338 473 c CB -0.825 41.104 42.510 -0.969 0.000 1.763 473 c HN 1.116 nan 8.230 nan 0.000 0.548 474 D N 2.364 122.648 120.400 -0.193 0.000 2.325 474 D HA 0.082 4.724 4.640 0.003 0.000 0.262 474 D C 0.838 177.020 176.300 -0.198 0.000 1.263 474 D CA 0.110 54.019 54.000 -0.152 0.000 1.020 474 D CB 0.572 41.321 40.800 -0.085 0.000 1.117 474 D HN 0.393 nan 8.370 nan 0.000 0.545 475 D N -0.785 119.518 120.400 -0.161 0.000 2.117 475 D HA -0.111 4.531 4.640 0.003 0.000 0.198 475 D C 1.559 177.760 176.300 -0.164 0.000 0.982 475 D CA 0.941 54.823 54.000 -0.197 0.000 0.828 475 D CB -0.099 40.628 40.800 -0.122 0.000 0.967 475 D HN 0.398 nan 8.370 nan 0.000 0.464 476 E N -0.214 119.926 120.200 -0.100 0.000 2.516 476 E HA -0.058 4.294 4.350 0.003 0.000 0.199 476 E C 1.703 178.268 176.600 -0.058 0.000 1.069 476 E CA -0.038 56.324 56.400 -0.064 0.000 0.876 476 E CB -0.232 29.450 29.700 -0.032 0.000 0.843 476 E HN 0.260 nan 8.360 nan 0.000 0.530 477 c N 0.105 118.641 118.600 -0.107 0.000 2.507 477 c HA 0.024 4.596 4.570 0.003 0.000 0.280 477 c C 2.287 176.296 174.090 -0.135 0.000 1.345 477 c CA 0.094 56.355 56.329 -0.114 0.000 1.736 477 c CB -0.376 41.999 42.510 -0.224 0.000 2.060 477 c HN 0.290 nan 8.230 nan 0.000 0.498 478 M N 1.298 120.765 119.600 -0.222 0.000 2.098 478 M HA 0.008 4.490 4.480 0.003 0.000 0.262 478 M C 1.472 177.674 176.300 -0.163 0.000 1.072 478 M CA 1.408 56.567 55.300 -0.235 0.000 1.133 478 M CB -1.989 30.359 32.600 -0.420 0.000 1.344 478 M HN 0.298 nan 8.290 nan 0.000 0.414 479 N N 0.885 119.503 118.700 -0.137 0.000 2.651 479 N HA -0.084 4.658 4.740 0.003 0.000 0.193 479 N C 1.576 177.065 175.510 -0.034 0.000 1.149 479 N CA 1.168 54.172 53.050 -0.078 0.000 0.933 479 N CB -0.365 38.090 38.487 -0.052 0.000 0.974 479 N HN 0.510 nan 8.380 nan 0.000 0.448 480 S N -2.138 113.556 115.700 -0.010 0.000 2.514 480 S HA 0.118 4.590 4.470 0.003 0.000 0.223 480 S C 1.789 176.447 174.600 0.097 0.000 1.046 480 S CA -0.081 58.153 58.200 0.057 0.000 0.914 480 S CB -0.095 63.162 63.200 0.094 0.000 0.807 480 S HN -0.035 nan 8.310 nan 0.000 0.497 481 V N 2.514 122.460 119.914 0.054 0.000 2.302 481 V HA -0.019 4.103 4.120 0.003 0.000 0.243 481 V C 2.586 178.619 176.094 -0.102 0.000 1.036 481 V CA 1.772 64.069 62.300 -0.004 0.000 1.020 481 V CB -0.735 31.043 31.823 -0.076 0.000 0.657 481 V HN 0.407 nan 8.190 nan 0.000 0.453 482 K N 1.666 121.913 120.400 -0.255 0.000 2.044 482 K HA -0.220 4.102 4.320 0.003 0.000 0.210 482 K C 1.699 178.267 176.600 -0.053 0.000 1.049 482 K CA 1.909 57.969 56.287 -0.379 0.000 0.927 482 K CB -0.444 31.791 32.500 -0.442 0.000 0.713 482 K HN 0.644 nan 8.250 nan 0.000 0.443 483 N N -0.207 118.486 118.700 -0.011 0.000 2.449 483 N HA -0.020 4.722 4.740 0.003 0.000 0.191 483 N C 0.905 176.452 175.510 0.061 0.000 1.161 483 N CA 1.086 54.162 53.050 0.044 0.000 0.863 483 N CB 0.539 39.048 38.487 0.038 0.000 0.980 483 N HN 0.326 nan 8.380 nan 0.000 0.458 484 G N -0.127 108.711 108.800 0.063 0.000 2.179 484 G HA2 -0.279 3.683 3.960 0.003 0.000 0.260 484 G HA3 -0.279 3.683 3.960 0.003 0.000 0.260 484 G C 0.213 175.168 174.900 0.092 0.000 0.977 484 G CA 0.647 45.793 45.100 0.076 0.000 0.641 484 G HN 0.758 nan 8.290 nan 0.000 0.533 485 T N -1.912 112.701 114.554 0.098 0.000 3.383 485 T HA 0.557 4.909 4.350 0.003 0.000 0.324 485 T C -0.397 174.395 174.700 0.153 0.000 1.822 485 T CA -0.603 61.559 62.100 0.103 0.000 1.424 485 T CB 0.381 69.288 68.868 0.065 0.000 1.093 485 T HN 0.773 nan 8.240 nan 0.000 0.748 486 Y N 2.762 123.095 120.300 0.055 0.000 2.335 486 Y HA 0.442 4.994 4.550 0.003 0.000 0.338 486 Y C -0.711 175.266 175.900 0.128 0.000 0.977 486 Y CA -1.229 56.926 58.100 0.093 0.000 1.114 486 Y CB 1.343 39.850 38.460 0.077 0.000 1.182 486 Y HN 0.537 nan 8.280 nan 0.000 0.463 487 D N 5.503 125.734 120.400 -0.281 0.000 2.443 487 D HA -0.001 4.641 4.640 0.003 0.000 0.221 487 D C 0.529 176.719 176.300 -0.182 0.000 1.097 487 D CA -0.419 53.497 54.000 -0.140 0.000 0.865 487 D CB 0.750 41.491 40.800 -0.099 0.000 1.034 487 D HN 0.746 nan 8.370 nan 0.000 0.511 488 Y N 4.605 124.877 120.300 -0.046 0.000 2.069 488 Y HA -0.174 4.378 4.550 0.004 0.000 0.278 488 Y C -0.927 174.989 175.900 0.026 0.000 1.175 488 Y CA 1.668 59.833 58.100 0.107 0.000 1.134 488 Y CB -1.561 36.999 38.460 0.165 0.000 0.965 488 Y HN 0.313 nan 8.280 nan 0.000 0.498 489 P HA -0.232 nan 4.420 nan 0.000 0.216 489 P C 1.316 178.442 177.300 -0.290 0.000 1.150 489 P CA 2.565 65.539 63.100 -0.211 0.000 0.843 489 P CB -0.208 31.433 31.700 -0.099 0.000 0.787 490 K N -1.389 118.802 120.400 -0.348 0.000 2.280 490 K HA -0.121 4.201 4.320 0.003 0.000 0.202 490 K C -0.137 175.990 176.600 -0.787 0.000 1.047 490 K CA 0.875 56.809 56.287 -0.589 0.000 0.942 490 K CB -0.138 31.895 32.500 -0.778 0.000 0.739 490 K HN 0.151 nan 8.250 nan 0.000 0.457 491 Y N 1.039 121.156 120.300 -0.305 0.000 2.842 491 Y HA 0.244 4.796 4.550 0.003 0.000 0.334 491 Y C -0.670 175.026 175.900 -0.341 0.000 1.019 491 Y CA -0.909 56.967 58.100 -0.373 0.000 1.258 491 Y CB 1.266 39.389 38.460 -0.561 0.000 1.106 491 Y HN -0.091 nan 8.280 nan 0.000 0.545 492 E N 2.564 122.662 120.200 -0.170 0.000 3.012 492 E HA 0.164 4.516 4.350 0.003 0.000 0.228 492 E C -0.752 175.806 176.600 -0.070 0.000 1.184 492 E CA -0.244 56.073 56.400 -0.139 0.000 1.407 492 E CB 0.153 29.762 29.700 -0.153 0.000 1.438 492 E HN 0.727 nan 8.360 nan 0.000 0.435 493 E N 0.832 121.013 120.200 -0.032 0.000 2.113 493 E HA 0.253 4.605 4.350 0.003 0.000 0.273 493 E C -0.480 176.140 176.600 0.034 0.000 0.924 493 E CA -0.302 56.108 56.400 0.018 0.000 0.764 493 E CB 1.151 30.896 29.700 0.075 0.000 1.104 493 E HN 0.080 nan 8.360 nan 0.000 0.406 494 E N 1.883 122.069 120.200 -0.023 0.000 2.561 494 E HA 0.145 4.497 4.350 0.003 0.000 0.225 494 E C -0.576 175.927 176.600 -0.161 0.000 1.035 494 E CA -0.256 56.081 56.400 -0.103 0.000 0.904 494 E CB 0.913 30.564 29.700 -0.081 0.000 1.291 494 E HN 0.198 nan 8.360 nan 0.000 0.444 495 S N 2.916 118.507 115.700 -0.183 0.000 3.844 495 S HA -0.004 4.468 4.470 0.003 0.000 0.193 495 S C -0.295 174.156 174.600 -0.249 0.000 1.255 495 S CA 0.273 58.390 58.200 -0.138 0.000 1.028 495 S CB -0.680 62.520 63.200 -0.000 0.000 1.436 495 S HN 0.379 nan 8.310 nan 0.000 0.442 496 K N 0.000 120.256 120.400 -0.240 0.000 2.780 496 K HA 0.000 4.322 4.320 0.003 0.000 0.191 496 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 496 K CB 0.000 32.290 32.500 -0.351 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543