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 2wp5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKAFDLVVIG AGSGGLEAGW NAATLYGKRV AVVDVQTSHG PPFYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGAQYMD HLRESAGFGW EFDGSSVKAN WKKLIAAKNE DATA SEQUENCE AVLDINKSYE GMFNDTEGLD FFLGWGSLES KNVVVVRETA DPKSAVKERL DATA SEQUENCE QADHILLATG SWPQMPAIPG IEHCISSNEA FYLPEPPRRV LTVGGGFISV DATA SEQUENCE EFAGIFNAYK PPGGKVTLCY RNNLILRGFD ETIREEVTKQ LTANGIEIMT DATA SEQUENCE NENPAKVSLN TDGSKHVTFE SGKTLDVDVV MMAIGRIPRT NDLQLGNVGV DATA SEQUENCE KLTPKGGVQV DEFSRTNVPN IYAIGDITDR LMLTPVAINE GAALVDTVFG DATA SEQUENCE NKPRKTDHTR VASAVFSIPP IGTCGLIEEV AAKEFEKVAV YMSSFTPLMH DATA SEQUENCE NISGSKYKKF VAKIVTNHSD GTVLGVHLLG DGAPEIIQAV GVCLRLNAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPSYYYVKG EKMEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.558 174.600 -0.070 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 3 K N 0.953 121.290 120.400 -0.105 0.000 2.395 3 K HA 0.896 5.218 4.320 0.005 0.000 0.247 3 K C -0.964 175.389 176.600 -0.412 0.000 0.973 3 K CA -1.039 55.114 56.287 -0.223 0.000 0.828 3 K CB 2.158 34.598 32.500 -0.100 0.000 1.272 3 K HN 0.699 nan 8.250 nan 0.000 0.439 4 A N 1.690 124.034 122.820 -0.794 0.000 2.572 4 A HA 0.870 5.193 4.320 0.005 0.000 0.295 4 A C -1.664 175.342 177.584 -0.964 0.000 1.072 4 A CA -0.728 50.889 52.037 -0.701 0.000 0.691 4 A CB 0.948 19.788 19.000 -0.266 0.000 1.291 4 A HN 0.586 nan 8.150 nan 0.000 0.404 5 F N -0.167 119.811 119.950 0.046 0.000 2.668 5 F HA 0.372 4.902 4.527 0.005 0.000 0.309 5 F C 0.607 176.466 175.800 0.098 0.000 1.117 5 F CA -0.887 57.155 58.000 0.070 0.000 0.951 5 F CB 1.338 40.391 39.000 0.088 0.000 1.323 5 F HN 0.552 nan 8.300 nan 0.000 0.451 6 D N 0.446 121.033 120.400 0.311 0.000 2.104 6 D HA -0.084 4.559 4.640 0.005 0.000 0.194 6 D C 0.045 176.568 176.300 0.371 0.000 0.994 6 D CA 1.998 56.162 54.000 0.273 0.000 0.830 6 D CB 0.343 41.193 40.800 0.083 0.000 0.959 6 D HN 0.238 nan 8.370 nan 0.000 0.452 7 L N 0.378 121.768 121.223 0.279 0.000 2.438 7 L HA 0.321 4.664 4.340 0.005 0.000 0.270 7 L C -1.399 175.559 176.870 0.145 0.000 0.972 7 L CA -0.555 54.454 54.840 0.282 0.000 0.831 7 L CB 2.430 44.645 42.059 0.259 0.000 1.273 7 L HN -0.345 nan 8.230 nan 0.000 0.405 8 V N 5.444 125.443 119.914 0.140 0.000 2.417 8 V HA 0.580 4.703 4.120 0.005 0.000 0.291 8 V C -0.484 175.653 176.094 0.071 0.000 1.024 8 V CA -0.682 61.627 62.300 0.016 0.000 0.861 8 V CB 1.799 33.625 31.823 0.004 0.000 0.985 8 V HN 0.513 nan 8.190 nan 0.000 0.436 9 V N 6.201 126.147 119.914 0.053 0.000 2.417 9 V HA 0.483 4.606 4.120 0.005 0.000 0.291 9 V C -0.080 176.050 176.094 0.061 0.000 1.024 9 V CA -0.435 61.921 62.300 0.092 0.000 0.861 9 V CB 1.778 33.677 31.823 0.126 0.000 0.985 9 V HN 0.690 nan 8.190 nan 0.000 0.436 10 I N 4.623 125.229 120.570 0.060 0.000 2.307 10 I HA 0.674 4.846 4.170 0.005 0.000 0.287 10 I C 0.726 176.871 176.117 0.047 0.000 1.054 10 I CA -0.038 61.281 61.300 0.032 0.000 1.218 10 I CB 0.980 38.994 38.000 0.023 0.000 1.398 10 I HN 0.888 nan 8.210 nan 0.000 0.475 11 G N 4.564 113.390 108.800 0.044 0.000 3.306 11 G HA2 0.113 4.076 3.960 0.005 0.000 0.672 11 G HA3 0.113 4.076 3.960 0.005 0.000 0.672 11 G C -0.320 174.654 174.900 0.123 0.000 1.212 11 G CA -0.479 44.661 45.100 0.066 0.000 1.150 11 G HN 0.863 nan 8.290 nan 0.000 0.509 12 A N 1.618 124.534 122.820 0.161 0.000 3.091 12 A HA 0.748 5.071 4.320 0.005 0.000 0.264 12 A C 1.273 178.968 177.584 0.184 0.000 1.673 12 A CA 1.138 53.308 52.037 0.222 0.000 1.362 12 A CB -0.263 18.926 19.000 0.315 0.000 1.137 12 A HN 1.994 nan 8.150 nan 0.000 0.617 13 G N -0.838 108.054 108.800 0.153 0.000 3.107 13 G HA2 0.430 4.393 3.960 0.005 0.000 0.232 13 G HA3 0.430 4.393 3.960 0.005 0.000 0.232 13 G C 0.935 175.908 174.900 0.120 0.000 1.339 13 G CA 0.368 45.552 45.100 0.141 0.000 1.033 13 G HN 0.272 nan 8.290 nan 0.000 0.567 14 S N -0.382 115.384 115.700 0.111 0.000 2.359 14 S HA -0.102 4.371 4.470 0.005 0.000 0.224 14 S C 2.419 177.063 174.600 0.073 0.000 1.035 14 S CA 1.765 60.017 58.200 0.087 0.000 1.018 14 S CB -0.640 62.610 63.200 0.083 0.000 0.876 14 S HN 0.796 nan 8.310 nan 0.000 0.448 15 G N 1.191 110.043 108.800 0.086 0.000 2.424 15 G HA2 0.043 4.006 3.960 0.005 0.000 0.214 15 G HA3 0.043 4.006 3.960 0.005 0.000 0.214 15 G C 1.494 176.449 174.900 0.091 0.000 1.202 15 G CA 0.777 45.928 45.100 0.084 0.000 0.793 15 G HN 0.557 nan 8.290 nan 0.000 0.534 16 G N 0.675 109.539 108.800 0.107 0.000 2.442 16 G HA2 -0.144 3.819 3.960 0.005 0.000 0.219 16 G HA3 -0.144 3.819 3.960 0.005 0.000 0.219 16 G C 1.787 176.760 174.900 0.121 0.000 1.141 16 G CA 0.617 45.790 45.100 0.122 0.000 0.763 16 G HN 0.393 nan 8.290 nan 0.000 0.554 17 L N -0.120 121.162 121.223 0.099 0.000 2.217 17 L HA 0.017 4.360 4.340 0.005 0.000 0.211 17 L C 2.706 179.595 176.870 0.031 0.000 1.107 17 L CA 1.077 55.952 54.840 0.057 0.000 0.783 17 L CB -0.130 41.915 42.059 -0.024 0.000 0.919 17 L HN 0.282 nan 8.230 nan 0.000 0.442 18 E N 0.516 120.737 120.200 0.035 0.000 2.016 18 E HA -0.155 4.198 4.350 0.005 0.000 0.190 18 E C 2.174 178.846 176.600 0.120 0.000 0.985 18 E CA 1.386 57.814 56.400 0.046 0.000 0.802 18 E CB -0.160 29.555 29.700 0.025 0.000 0.762 18 E HN 0.282 nan 8.360 nan 0.000 0.448 19 A N 0.719 123.608 122.820 0.115 0.000 1.906 19 A HA -0.289 4.034 4.320 0.005 0.000 0.222 19 A C 2.461 180.137 177.584 0.154 0.000 1.282 19 A CA 2.810 54.931 52.037 0.140 0.000 0.675 19 A CB -1.909 17.172 19.000 0.136 0.000 0.838 19 A HN 0.473 nan 8.150 nan 0.000 0.469 20 G N -1.666 107.220 108.800 0.142 0.000 2.628 20 G HA2 -0.348 3.615 3.960 0.005 0.000 0.217 20 G HA3 -0.348 3.615 3.960 0.005 0.000 0.217 20 G C 1.485 176.446 174.900 0.103 0.000 1.240 20 G CA 1.189 46.361 45.100 0.121 0.000 0.792 20 G HN 0.724 nan 8.290 nan 0.000 0.593 21 W N 1.873 123.116 121.300 -0.095 0.000 2.318 21 W HA -0.157 4.507 4.660 0.005 0.000 0.313 21 W C 2.185 178.646 176.519 -0.097 0.000 1.221 21 W CA 1.808 59.069 57.345 -0.139 0.000 1.266 21 W CB -0.514 28.836 29.460 -0.183 0.000 1.150 21 W HN 0.199 nan 8.180 nan 0.000 0.496 22 N N 0.624 119.458 118.700 0.223 0.000 2.166 22 N HA -0.130 4.612 4.740 0.005 0.000 0.186 22 N C 1.920 177.467 175.510 0.062 0.000 1.019 22 N CA 2.474 55.598 53.050 0.124 0.000 0.856 22 N CB -0.960 37.635 38.487 0.181 0.000 0.993 22 N HN 0.197 nan 8.380 nan 0.000 0.426 23 A N 0.389 123.266 122.820 0.095 0.000 1.898 23 A HA 0.197 4.520 4.320 0.005 0.000 0.214 23 A C 2.227 179.743 177.584 -0.112 0.000 1.183 23 A CA 1.527 53.588 52.037 0.039 0.000 0.622 23 A CB -0.834 18.125 19.000 -0.069 0.000 0.824 23 A HN 0.273 nan 8.150 nan 0.000 0.444 24 A N -0.577 122.153 122.820 -0.149 0.000 2.015 24 A HA -0.014 4.309 4.320 0.005 0.000 0.219 24 A C 2.235 179.636 177.584 -0.305 0.000 1.163 24 A CA 2.443 54.353 52.037 -0.212 0.000 0.646 24 A CB -0.712 18.160 19.000 -0.212 0.000 0.806 24 A HN 0.729 nan 8.150 nan 0.000 0.448 25 T N -3.996 110.317 114.554 -0.403 0.000 3.019 25 T HA 0.274 4.627 4.350 0.005 0.000 0.247 25 T C 1.540 176.023 174.700 -0.361 0.000 0.992 25 T CA 0.500 62.313 62.100 -0.478 0.000 1.036 25 T CB -0.330 68.048 68.868 -0.816 0.000 1.063 25 T HN 0.198 nan 8.240 nan 0.000 0.476 26 L N -1.113 119.875 121.223 -0.392 0.000 2.477 26 L HA 0.342 4.685 4.340 0.005 0.000 0.220 26 L C 1.328 177.760 176.870 -0.731 0.000 1.106 26 L CA 0.660 55.172 54.840 -0.547 0.000 0.851 26 L CB -0.185 41.462 42.059 -0.687 0.000 0.994 26 L HN 0.209 nan 8.230 nan 0.000 0.462 27 Y N -0.600 119.631 120.300 -0.115 0.000 2.527 27 Y HA 0.357 4.910 4.550 0.005 0.000 0.247 27 Y C 1.750 177.570 175.900 -0.134 0.000 1.138 27 Y CA -0.202 57.833 58.100 -0.109 0.000 1.228 27 Y CB 0.414 38.805 38.460 -0.115 0.000 1.252 27 Y HN 0.118 nan 8.280 nan 0.000 0.531 28 G N 0.747 109.512 108.800 -0.059 0.000 2.168 28 G HA2 -0.278 3.685 3.960 0.005 0.000 0.257 28 G HA3 -0.278 3.685 3.960 0.005 0.000 0.257 28 G C 0.297 175.149 174.900 -0.079 0.000 0.997 28 G CA 0.141 45.195 45.100 -0.075 0.000 0.708 28 G HN 0.070 nan 8.290 nan 0.000 0.520 29 K N 0.037 120.360 120.400 -0.128 0.000 2.126 29 K HA 0.416 4.739 4.320 0.005 0.000 0.257 29 K C 0.740 177.287 176.600 -0.089 0.000 1.007 29 K CA -0.514 55.673 56.287 -0.166 0.000 0.928 29 K CB 0.548 32.789 32.500 -0.433 0.000 1.013 29 K HN 0.147 nan 8.250 nan 0.000 0.473 30 R N 1.004 121.504 120.500 -0.001 0.000 2.297 30 R HA 0.396 4.739 4.340 0.005 0.000 0.308 30 R C -0.404 176.007 176.300 0.186 0.000 1.029 30 R CA -0.698 55.474 56.100 0.119 0.000 0.929 30 R CB 0.656 31.069 30.300 0.188 0.000 1.046 30 R HN 0.246 nan 8.270 nan 0.000 0.461 31 V N 1.380 121.391 119.914 0.161 0.000 2.686 31 V HA 0.625 4.748 4.120 0.005 0.000 0.306 31 V C -0.287 175.743 176.094 -0.106 0.000 1.065 31 V CA -1.155 61.169 62.300 0.040 0.000 0.894 31 V CB 1.995 33.832 31.823 0.022 0.000 1.004 31 V HN 0.867 nan 8.190 nan 0.000 0.424 32 A N 3.877 126.452 122.820 -0.409 0.000 2.324 32 A HA 0.961 5.284 4.320 0.005 0.000 0.330 32 A C -0.872 176.686 177.584 -0.042 0.000 1.165 32 A CA -0.601 51.209 52.037 -0.378 0.000 0.813 32 A CB 1.638 20.032 19.000 -1.010 0.000 1.197 32 A HN 0.823 nan 8.150 nan 0.000 0.484 33 V N 1.956 121.945 119.914 0.125 0.000 2.760 33 V HA 0.561 4.684 4.120 0.005 0.000 0.309 33 V C -0.690 175.437 176.094 0.054 0.000 1.077 33 V CA -0.556 61.842 62.300 0.163 0.000 0.910 33 V CB 1.863 33.910 31.823 0.374 0.000 1.008 33 V HN 0.710 nan 8.190 nan 0.000 0.424 34 V N 2.909 122.823 119.914 0.001 0.000 2.540 34 V HA 0.695 4.818 4.120 0.005 0.000 0.302 34 V C -0.713 175.320 176.094 -0.101 0.000 1.035 34 V CA -0.324 61.888 62.300 -0.146 0.000 0.873 34 V CB 1.864 33.615 31.823 -0.120 0.000 0.992 34 V HN 0.951 nan 8.190 nan 0.000 0.428 35 D N 1.328 121.616 120.400 -0.186 0.000 2.626 35 D HA 0.407 5.050 4.640 0.005 0.000 0.278 35 D C 0.325 176.476 176.300 -0.248 0.000 1.211 35 D CA -0.224 53.714 54.000 -0.103 0.000 0.903 35 D CB 2.975 43.892 40.800 0.195 0.000 1.408 35 D HN 0.399 nan 8.370 nan 0.000 0.454 36 V N -1.395 118.297 119.914 -0.370 0.000 3.590 36 V HA 0.379 4.501 4.120 0.005 0.000 0.265 36 V C 0.402 176.438 176.094 -0.097 0.000 1.239 36 V CA 0.599 62.529 62.300 -0.617 0.000 1.117 36 V CB 0.315 31.287 31.823 -1.419 0.000 0.818 36 V HN 0.411 nan 8.190 nan 0.000 0.451 37 Q N -0.281 119.553 119.800 0.056 0.000 2.426 37 Q HA 0.382 4.725 4.340 0.005 0.000 0.278 37 Q C 0.550 176.636 176.000 0.144 0.000 1.007 37 Q CA 0.404 56.295 55.803 0.147 0.000 0.850 37 Q CB 2.374 31.225 28.738 0.187 0.000 1.427 37 Q HN 0.403 nan 8.270 nan 0.000 0.391 38 T N -2.295 112.313 114.554 0.089 0.000 3.044 38 T HA 0.155 4.508 4.350 0.005 0.000 0.255 38 T C 0.819 175.489 174.700 -0.051 0.000 1.073 38 T CA 0.806 62.898 62.100 -0.013 0.000 1.125 38 T CB 0.190 69.052 68.868 -0.010 0.000 0.908 38 T HN 0.405 nan 8.240 nan 0.000 0.480 39 S N 0.997 116.679 115.700 -0.029 0.000 2.704 39 S HA 0.549 5.022 4.470 0.005 0.000 0.296 39 S C -0.516 174.059 174.600 -0.041 0.000 1.138 39 S CA -0.909 57.269 58.200 -0.037 0.000 0.875 39 S CB 1.061 64.207 63.200 -0.090 0.000 1.151 39 S HN 0.735 nan 8.310 nan 0.000 0.500 40 H N -0.384 118.685 119.070 -0.002 0.000 2.615 40 H HA 0.735 5.294 4.556 0.005 0.000 0.363 40 H C 0.666 175.978 175.328 -0.026 0.000 1.148 40 H CA 0.364 56.433 56.048 0.035 0.000 1.401 40 H CB 0.212 30.020 29.762 0.076 0.000 1.461 40 H HN 1.436 nan 8.280 nan 0.000 0.588 41 G N 0.958 109.744 108.800 -0.024 0.000 2.384 41 G HA2 -0.043 3.920 3.960 0.005 0.000 0.668 41 G HA3 -0.043 3.920 3.960 0.005 0.000 0.668 41 G C -3.068 171.350 174.900 -0.804 0.000 1.280 41 G CA -0.827 43.981 45.100 -0.487 0.000 0.992 41 G HN 0.769 nan 8.290 nan 0.000 0.512 42 P HA 0.185 nan 4.420 nan 0.000 0.266 42 P C -1.750 175.157 177.300 -0.654 0.000 1.193 42 P CA -0.556 61.937 63.100 -1.011 0.000 0.770 42 P CB 0.519 31.838 31.700 -0.634 0.000 0.836 43 P HA 0.100 nan 4.420 nan 0.000 0.239 43 P C 0.511 177.523 177.300 -0.480 0.000 1.188 43 P CA 0.881 63.569 63.100 -0.686 0.000 0.794 43 P CB 0.178 31.364 31.700 -0.857 0.000 0.937 44 F N -2.495 117.409 119.950 -0.077 0.000 2.704 44 F HA 0.233 4.763 4.527 0.005 0.000 0.304 44 F C 1.317 177.360 175.800 0.405 0.000 1.094 44 F CA -0.826 57.320 58.000 0.244 0.000 1.275 44 F CB -0.624 38.489 39.000 0.188 0.000 1.073 44 F HN -0.265 nan 8.300 nan 0.000 0.586 45 Y N -0.962 119.521 120.300 0.304 0.000 2.730 45 Y HA -0.414 4.139 4.550 0.005 0.000 0.479 45 Y C 1.696 177.765 175.900 0.281 0.000 1.088 45 Y CA 0.310 58.574 58.100 0.274 0.000 2.941 45 Y CB -1.992 36.656 38.460 0.313 0.000 1.051 45 Y HN 0.010 nan 8.280 nan 0.000 0.592 46 A N 1.929 125.060 122.820 0.517 0.000 2.448 46 A HA 0.611 4.934 4.320 0.005 0.000 0.239 46 A C 0.607 178.347 177.584 0.260 0.000 1.080 46 A CA 1.071 53.317 52.037 0.348 0.000 0.779 46 A CB 0.044 19.261 19.000 0.362 0.000 1.026 46 A HN 1.650 nan 8.150 nan 0.000 0.499 47 A N -0.143 122.786 122.820 0.181 0.000 2.526 47 A HA 0.501 4.824 4.320 0.005 0.000 0.306 47 A C -0.836 176.818 177.584 0.117 0.000 1.088 47 A CA -0.303 51.814 52.037 0.133 0.000 0.600 47 A CB -0.358 18.715 19.000 0.121 0.000 1.423 47 A HN 2.135 nan 8.150 nan 0.000 0.582 48 L N 1.209 122.479 121.223 0.078 0.000 2.584 48 L HA 0.459 4.802 4.340 0.005 0.000 0.272 48 L C 1.229 178.178 176.870 0.131 0.000 1.195 48 L CA 2.714 57.583 54.840 0.047 0.000 0.920 48 L CB -0.182 41.763 42.059 -0.190 0.000 1.173 48 L HN 2.301 nan 8.230 nan 0.000 0.489 49 G N 2.084 111.024 108.800 0.234 0.000 2.316 49 G HA2 0.179 4.142 3.960 0.005 0.000 0.203 49 G HA3 0.179 4.142 3.960 0.005 0.000 0.203 49 G C 1.096 176.112 174.900 0.193 0.000 0.999 49 G CA 0.117 45.384 45.100 0.279 0.000 0.649 49 G HN 2.089 nan 8.290 nan 0.000 0.489 50 G N -1.335 107.561 108.800 0.160 0.000 2.698 50 G HA2 0.129 4.091 3.960 0.005 0.000 0.225 50 G HA3 0.129 4.091 3.960 0.005 0.000 0.225 50 G C 0.755 175.739 174.900 0.141 0.000 1.345 50 G CA 0.731 45.921 45.100 0.150 0.000 0.871 50 G HN 1.216 nan 8.290 nan 0.000 0.540 51 T N -0.440 114.206 114.554 0.153 0.000 2.668 51 T HA -0.198 4.155 4.350 0.005 0.000 0.262 51 T C 2.535 177.293 174.700 0.097 0.000 1.045 51 T CA 2.729 64.921 62.100 0.153 0.000 1.152 51 T CB -0.761 68.218 68.868 0.186 0.000 0.864 51 T HN 1.266 nan 8.240 nan 0.000 0.419 52 c N 1.375 120.031 118.600 0.094 0.000 2.385 52 c HA -0.122 4.451 4.570 0.005 0.000 0.275 52 c C 2.765 176.849 174.090 -0.011 0.000 1.199 52 c CA 1.016 57.378 56.329 0.055 0.000 1.782 52 c CB -1.299 41.249 42.510 0.062 0.000 2.068 52 c HN 0.393 nan 8.230 nan 0.000 0.471 53 V N 1.208 121.117 119.914 -0.008 0.000 2.407 53 V HA -0.111 4.011 4.120 0.005 0.000 0.245 53 V C 2.331 178.357 176.094 -0.115 0.000 1.041 53 V CA 2.288 64.543 62.300 -0.075 0.000 1.040 53 V CB -0.608 31.169 31.823 -0.077 0.000 0.671 53 V HN 0.580 nan 8.190 nan 0.000 0.455 54 N N 0.258 118.928 118.700 -0.050 0.000 2.305 54 N HA -0.000 4.743 4.740 0.005 0.000 0.179 54 N C 0.957 176.370 175.510 -0.162 0.000 1.019 54 N CA 1.729 54.759 53.050 -0.032 0.000 0.869 54 N CB 0.867 39.425 38.487 0.118 0.000 1.000 54 N HN 0.517 nan 8.380 nan 0.000 0.431 55 V N -3.019 116.796 119.914 -0.166 0.000 3.028 55 V HA 0.710 4.832 4.120 0.005 0.000 0.418 55 V C 0.151 176.183 176.094 -0.103 0.000 1.433 55 V CA -0.306 61.763 62.300 -0.385 0.000 1.543 55 V CB 0.599 32.473 31.823 0.086 0.000 1.329 55 V HN 0.144 nan 8.190 nan 0.000 0.646 56 G N -0.027 108.702 108.800 -0.118 0.000 3.265 56 G HA2 0.290 4.253 3.960 0.005 0.000 0.171 56 G HA3 0.290 4.253 3.960 0.005 0.000 0.171 56 G C 0.848 175.791 174.900 0.070 0.000 1.110 56 G CA 0.595 45.760 45.100 0.108 0.000 0.855 56 G HN 0.385 nan 8.290 nan 0.000 0.658 57 c N 0.086 118.721 118.600 0.057 0.000 2.413 57 c HA 0.025 4.598 4.570 0.005 0.000 0.277 57 c C 2.857 176.891 174.090 -0.094 0.000 1.228 57 c CA 0.982 57.315 56.329 0.007 0.000 1.731 57 c CB -1.483 41.028 42.510 0.002 0.000 2.042 57 c HN 0.273 nan 8.230 nan 0.000 0.468 58 V N 3.262 123.108 119.914 -0.113 0.000 2.233 58 V HA -0.161 3.962 4.120 0.005 0.000 0.247 58 V C 0.389 176.371 176.094 -0.187 0.000 1.050 58 V CA 2.787 64.993 62.300 -0.157 0.000 1.010 58 V CB -2.141 29.591 31.823 -0.152 0.000 0.637 58 V HN 0.375 nan 8.190 nan 0.000 0.444 59 P HA -0.215 nan 4.420 nan 0.000 0.215 59 P C 1.425 178.675 177.300 -0.083 0.000 1.153 59 P CA 2.065 65.006 63.100 -0.265 0.000 0.853 59 P CB -0.127 31.221 31.700 -0.588 0.000 0.788 60 K N 0.864 121.284 120.400 0.033 0.000 2.097 60 K HA -0.148 4.175 4.320 0.005 0.000 0.205 60 K C 2.126 178.622 176.600 -0.174 0.000 1.050 60 K CA 1.621 57.893 56.287 -0.026 0.000 0.938 60 K CB -1.120 31.345 32.500 -0.060 0.000 0.718 60 K HN -0.093 nan 8.250 nan 0.000 0.442 61 K N 1.181 121.448 120.400 -0.222 0.000 2.032 61 K HA -0.030 4.292 4.320 0.005 0.000 0.209 61 K C 1.879 178.352 176.600 -0.211 0.000 1.048 61 K CA 1.732 57.819 56.287 -0.335 0.000 0.927 61 K CB -0.486 31.767 32.500 -0.410 0.000 0.712 61 K HN 0.323 nan 8.250 nan 0.000 0.441 62 L N -0.318 120.806 121.223 -0.165 0.000 2.027 62 L HA -0.105 4.238 4.340 0.005 0.000 0.206 62 L C 2.598 179.417 176.870 -0.084 0.000 1.074 62 L CA 1.411 56.181 54.840 -0.116 0.000 0.745 62 L CB -0.430 41.553 42.059 -0.127 0.000 0.898 62 L HN 0.194 nan 8.230 nan 0.000 0.433 63 M N -0.676 118.852 119.600 -0.120 0.000 2.108 63 M HA -0.204 4.279 4.480 0.005 0.000 0.261 63 M C 2.298 178.574 176.300 -0.039 0.000 1.066 63 M CA 1.517 56.746 55.300 -0.119 0.000 1.107 63 M CB -0.493 31.988 32.600 -0.199 0.000 1.356 63 M HN 0.064 nan 8.290 nan 0.000 0.406 64 V N -0.246 119.611 119.914 -0.095 0.000 2.295 64 V HA -0.256 3.867 4.120 0.005 0.000 0.246 64 V C 2.309 178.406 176.094 0.004 0.000 1.049 64 V CA 2.306 64.579 62.300 -0.045 0.000 1.024 64 V CB -1.197 30.597 31.823 -0.048 0.000 0.648 64 V HN 0.498 nan 8.190 nan 0.000 0.447 65 T N 0.554 115.100 114.554 -0.015 0.000 2.685 65 T HA -0.212 4.141 4.350 0.005 0.000 0.268 65 T C 1.822 176.567 174.700 0.075 0.000 1.034 65 T CA 1.821 63.917 62.100 -0.007 0.000 1.149 65 T CB -0.644 68.227 68.868 0.005 0.000 0.860 65 T HN 0.660 nan 8.240 nan 0.000 0.449 66 G N 0.541 109.471 108.800 0.217 0.000 2.421 66 G HA2 0.090 4.053 3.960 0.005 0.000 0.217 66 G HA3 0.090 4.053 3.960 0.005 0.000 0.217 66 G C 1.820 176.962 174.900 0.402 0.000 1.143 66 G CA 0.776 46.144 45.100 0.447 0.000 0.784 66 G HN 0.579 nan 8.290 nan 0.000 0.541 67 A N 0.870 123.871 122.820 0.301 0.000 1.908 67 A HA -0.140 4.183 4.320 0.005 0.000 0.218 67 A C 2.294 179.887 177.584 0.014 0.000 1.181 67 A CA 1.939 54.057 52.037 0.136 0.000 0.627 67 A CB -0.494 18.580 19.000 0.123 0.000 0.818 67 A HN 0.448 nan 8.150 nan 0.000 0.445 68 Q N -1.694 118.074 119.800 -0.054 0.000 2.234 68 Q HA -0.222 4.121 4.340 0.005 0.000 0.206 68 Q C 1.671 177.539 176.000 -0.221 0.000 0.980 68 Q CA 1.706 57.384 55.803 -0.208 0.000 0.869 68 Q CB -0.387 28.149 28.738 -0.337 0.000 0.912 68 Q HN 0.860 nan 8.270 nan 0.000 0.436 69 Y N 0.208 120.513 120.300 0.007 0.000 2.421 69 Y HA -0.198 4.355 4.550 0.006 0.000 0.292 69 Y C 2.227 178.142 175.900 0.024 0.000 1.136 69 Y CA 1.047 59.195 58.100 0.080 0.000 1.255 69 Y CB -0.284 38.206 38.460 0.050 0.000 0.991 69 Y HN 0.187 nan 8.280 nan 0.000 0.552 70 M N 0.359 120.012 119.600 0.088 0.000 2.082 70 M HA -0.311 4.172 4.480 0.005 0.000 0.258 70 M C 1.428 177.770 176.300 0.071 0.000 1.071 70 M CA 2.434 57.760 55.300 0.043 0.000 1.103 70 M CB -0.170 32.423 32.600 -0.013 0.000 1.307 70 M HN 0.101 nan 8.290 nan 0.000 0.409 71 D N -0.517 119.890 120.400 0.012 0.000 2.104 71 D HA -0.196 4.447 4.640 0.005 0.000 0.194 71 D C 1.983 178.325 176.300 0.069 0.000 0.994 71 D CA 1.486 55.490 54.000 0.006 0.000 0.830 71 D CB -0.590 40.154 40.800 -0.094 0.000 0.959 71 D HN 0.489 nan 8.370 nan 0.000 0.452 72 H N 0.179 119.285 119.070 0.060 0.000 2.290 72 H HA -0.036 4.524 4.556 0.006 0.000 0.298 72 H C 2.377 177.782 175.328 0.128 0.000 1.087 72 H CA 0.792 56.878 56.048 0.063 0.000 1.291 72 H CB -0.666 29.111 29.762 0.024 0.000 1.369 72 H HN 0.170 nan 8.280 nan 0.000 0.492 73 L N 0.142 121.546 121.223 0.300 0.000 2.127 73 L HA -0.193 4.150 4.340 0.005 0.000 0.211 73 L C 2.778 179.881 176.870 0.389 0.000 1.089 73 L CA 1.456 56.489 54.840 0.321 0.000 0.757 73 L CB -0.306 41.915 42.059 0.270 0.000 0.899 73 L HN 0.192 nan 8.230 nan 0.000 0.434 74 R N 0.676 121.336 120.500 0.267 0.000 2.075 74 R HA -0.122 4.221 4.340 0.005 0.000 0.226 74 R C 1.956 178.385 176.300 0.215 0.000 1.114 74 R CA 1.142 57.366 56.100 0.206 0.000 0.972 74 R CB -0.027 30.364 30.300 0.152 0.000 0.869 74 R HN 0.306 nan 8.270 nan 0.000 0.437 75 E N 0.498 120.845 120.200 0.245 0.000 2.409 75 E HA -0.118 4.235 4.350 0.005 0.000 0.198 75 E C 1.752 178.608 176.600 0.425 0.000 1.024 75 E CA 1.150 57.732 56.400 0.304 0.000 0.861 75 E CB 0.158 30.049 29.700 0.318 0.000 0.788 75 E HN 0.480 nan 8.360 nan 0.000 0.521 76 S N 0.546 116.478 115.700 0.386 0.000 2.423 76 S HA -0.085 4.388 4.470 0.005 0.000 0.231 76 S C 2.166 177.108 174.600 0.570 0.000 1.014 76 S CA 0.670 59.156 58.200 0.477 0.000 0.965 76 S CB -0.053 63.355 63.200 0.346 0.000 0.785 76 S HN 0.281 nan 8.310 nan 0.000 0.495 77 A N 2.246 125.275 122.820 0.349 0.000 1.865 77 A HA 0.156 4.478 4.320 0.005 0.000 0.217 77 A C 2.486 180.166 177.584 0.159 0.000 1.191 77 A CA 1.646 53.802 52.037 0.198 0.000 0.623 77 A CB -1.926 17.111 19.000 0.062 0.000 0.826 77 A HN 0.704 nan 8.150 nan 0.000 0.444 78 G N -1.579 107.292 108.800 0.118 0.000 2.517 78 G HA2 -0.205 3.758 3.960 0.005 0.000 0.222 78 G HA3 -0.205 3.758 3.960 0.005 0.000 0.222 78 G C 1.047 175.781 174.900 -0.277 0.000 1.109 78 G CA 1.147 46.175 45.100 -0.120 0.000 0.746 78 G HN 0.495 nan 8.290 nan 0.000 0.576 79 F N 0.062 120.092 119.950 0.134 0.000 2.664 79 F HA 0.393 4.922 4.527 0.004 0.000 0.303 79 F C 1.853 177.664 175.800 0.019 0.000 1.092 79 F CA 0.270 58.344 58.000 0.123 0.000 1.305 79 F CB 0.695 39.839 39.000 0.241 0.000 1.054 79 F HN 0.227 nan 8.300 nan 0.000 0.565 80 G N -0.848 108.024 108.800 0.121 0.000 2.141 80 G HA2 -0.290 3.673 3.960 0.005 0.000 0.231 80 G HA3 -0.290 3.673 3.960 0.005 0.000 0.231 80 G C -0.172 174.665 174.900 -0.104 0.000 0.984 80 G CA -0.756 44.319 45.100 -0.041 0.000 0.660 80 G HN 0.254 nan 8.290 nan 0.000 0.525 81 W N 1.271 122.659 121.300 0.147 0.000 2.308 81 W HA 0.559 5.221 4.660 0.004 0.000 0.324 81 W C 0.768 177.357 176.519 0.116 0.000 1.387 81 W CA -0.042 57.411 57.345 0.180 0.000 1.250 81 W CB 0.521 30.146 29.460 0.274 0.000 1.257 81 W HN 0.174 nan 8.180 nan 0.000 0.554 82 E N 3.633 124.018 120.200 0.308 0.000 2.176 82 E HA 0.539 4.892 4.350 0.005 0.000 0.267 82 E C -0.878 175.901 176.600 0.298 0.000 0.893 82 E CA -0.825 55.663 56.400 0.146 0.000 0.761 82 E CB 1.198 30.934 29.700 0.060 0.000 1.133 82 E HN 0.300 nan 8.360 nan 0.000 0.409 83 F N -0.615 119.413 119.950 0.130 0.000 2.741 83 F HA 0.351 4.881 4.527 0.005 0.000 0.313 83 F C -0.931 174.914 175.800 0.074 0.000 1.153 83 F CA -1.531 56.531 58.000 0.103 0.000 0.931 83 F CB 0.729 39.795 39.000 0.110 0.000 1.335 83 F HN 0.127 nan 8.300 nan 0.000 0.460 84 D N 1.290 121.872 120.400 0.303 0.000 2.348 84 D HA 0.250 4.893 4.640 0.005 0.000 0.259 84 D C 1.286 177.715 176.300 0.215 0.000 1.296 84 D CA 0.647 54.749 54.000 0.170 0.000 0.931 84 D CB 1.234 42.117 40.800 0.138 0.000 1.067 84 D HN 0.848 nan 8.370 nan 0.000 0.503 85 G N 2.555 111.391 108.800 0.060 0.000 2.432 85 G HA2 -0.267 3.696 3.960 0.005 0.000 0.219 85 G HA3 -0.267 3.696 3.960 0.005 0.000 0.219 85 G C 1.470 176.439 174.900 0.115 0.000 1.135 85 G CA 0.953 46.101 45.100 0.079 0.000 0.767 85 G HN 0.569 nan 8.290 nan 0.000 0.550 86 S N 0.913 116.662 115.700 0.081 0.000 2.474 86 S HA -0.069 4.404 4.470 0.005 0.000 0.235 86 S C 2.218 176.865 174.600 0.078 0.000 0.997 86 S CA 1.484 59.725 58.200 0.068 0.000 0.949 86 S CB -0.307 62.922 63.200 0.048 0.000 0.766 86 S HN 0.526 nan 8.310 nan 0.000 0.517 87 S N 0.412 116.174 115.700 0.103 0.000 2.593 87 S HA 0.251 4.724 4.470 0.005 0.000 0.217 87 S C 0.402 175.053 174.600 0.085 0.000 0.966 87 S CA -0.360 57.892 58.200 0.088 0.000 0.914 87 S CB -0.450 62.804 63.200 0.089 0.000 0.776 87 S HN 0.275 nan 8.310 nan 0.000 0.523 88 V N 2.897 122.877 119.914 0.110 0.000 2.479 88 V HA 0.306 4.429 4.120 0.005 0.000 0.281 88 V C 0.193 176.327 176.094 0.066 0.000 1.031 88 V CA 0.151 62.509 62.300 0.096 0.000 1.038 88 V CB 0.511 32.423 31.823 0.149 0.000 0.981 88 V HN 0.416 nan 8.190 nan 0.000 0.478 89 K N 4.068 124.497 120.400 0.049 0.000 2.422 89 K HA 0.739 5.062 4.320 0.005 0.000 0.251 89 K C -0.680 175.953 176.600 0.055 0.000 0.933 89 K CA -0.753 55.567 56.287 0.055 0.000 0.798 89 K CB 2.066 34.603 32.500 0.063 0.000 1.238 89 K HN 0.668 nan 8.250 nan 0.000 0.428 90 A N 3.995 126.858 122.820 0.072 0.000 2.478 90 A HA 0.185 4.508 4.320 0.005 0.000 0.327 90 A C -0.379 177.390 177.584 0.308 0.000 1.431 90 A CA -0.578 51.517 52.037 0.097 0.000 1.014 90 A CB -0.167 18.803 19.000 -0.050 0.000 1.143 90 A HN 0.681 nan 8.150 nan 0.000 0.532 91 N N 3.237 122.120 118.700 0.305 0.000 2.448 91 N HA -0.032 4.711 4.740 0.005 0.000 0.250 91 N C 0.912 176.632 175.510 0.350 0.000 1.136 91 N CA -0.437 52.786 53.050 0.289 0.000 0.953 91 N CB 0.159 38.740 38.487 0.156 0.000 1.251 91 N HN 0.880 nan 8.380 nan 0.000 0.502 92 W N 5.001 126.398 121.300 0.161 0.000 2.354 92 W HA -0.191 4.472 4.660 0.004 0.000 0.315 92 W C 0.873 177.355 176.519 -0.062 0.000 1.206 92 W CA 1.211 58.532 57.345 -0.040 0.000 1.290 92 W CB 0.164 29.640 29.460 0.027 0.000 1.152 92 W HN 0.478 nan 8.180 nan 0.000 0.489 93 K N 0.353 120.819 120.400 0.109 0.000 2.074 93 K HA -0.245 4.078 4.320 0.005 0.000 0.209 93 K C 2.162 178.703 176.600 -0.099 0.000 1.048 93 K CA 1.780 58.058 56.287 -0.015 0.000 0.926 93 K CB -0.432 32.124 32.500 0.094 0.000 0.713 93 K HN -0.165 nan 8.250 nan 0.000 0.444 94 K N 1.226 121.598 120.400 -0.046 0.000 2.032 94 K HA -0.150 4.173 4.320 0.005 0.000 0.209 94 K C 2.117 178.637 176.600 -0.135 0.000 1.048 94 K CA 1.313 57.565 56.287 -0.058 0.000 0.927 94 K CB -0.517 31.979 32.500 -0.007 0.000 0.712 94 K HN 0.117 nan 8.250 nan 0.000 0.441 95 L N 1.013 122.109 121.223 -0.210 0.000 2.046 95 L HA -0.160 4.183 4.340 0.005 0.000 0.208 95 L C 2.098 178.728 176.870 -0.400 0.000 1.077 95 L CA 1.415 56.068 54.840 -0.312 0.000 0.747 95 L CB -0.380 41.380 42.059 -0.497 0.000 0.896 95 L HN 0.068 nan 8.230 nan 0.000 0.432 96 I N 0.270 120.515 120.570 -0.543 0.000 2.202 96 I HA -0.219 3.954 4.170 0.005 0.000 0.242 96 I C 2.745 178.710 176.117 -0.253 0.000 1.091 96 I CA 1.434 62.442 61.300 -0.486 0.000 1.368 96 I CB -2.007 35.651 38.000 -0.570 0.000 1.058 96 I HN 0.381 nan 8.210 nan 0.000 0.410 97 A N 0.941 123.655 122.820 -0.176 0.000 1.883 97 A HA -0.178 4.144 4.320 0.005 0.000 0.217 97 A C 2.586 180.107 177.584 -0.104 0.000 1.186 97 A CA 2.312 54.293 52.037 -0.093 0.000 0.624 97 A CB -0.899 18.065 19.000 -0.059 0.000 0.822 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.185 122.556 122.820 -0.132 0.000 1.877 98 A HA -0.194 4.129 4.320 0.005 0.000 0.216 98 A C 2.191 179.687 177.584 -0.147 0.000 1.186 98 A CA 2.100 54.064 52.037 -0.122 0.000 0.620 98 A CB -0.484 18.445 19.000 -0.118 0.000 0.822 98 A HN 0.440 nan 8.150 nan 0.000 0.443 99 K N -0.018 120.263 120.400 -0.199 0.000 2.103 99 K HA -0.203 4.120 4.320 0.005 0.000 0.207 99 K C 1.535 177.979 176.600 -0.260 0.000 1.048 99 K CA 1.848 57.995 56.287 -0.234 0.000 0.930 99 K CB -0.485 31.846 32.500 -0.282 0.000 0.716 99 K HN 0.405 nan 8.250 nan 0.000 0.444 100 N N 1.447 120.011 118.700 -0.226 0.000 2.120 100 N HA -0.166 4.577 4.740 0.005 0.000 0.188 100 N C 1.699 177.142 175.510 -0.112 0.000 1.024 100 N CA 1.252 54.179 53.050 -0.205 0.000 0.852 100 N CB -0.258 38.236 38.487 0.012 0.000 1.003 100 N HN 0.308 nan 8.380 nan 0.000 0.424 101 E N 0.667 120.821 120.200 -0.077 0.000 2.107 101 E HA 0.081 4.434 4.350 0.005 0.000 0.191 101 E C 1.747 178.295 176.600 -0.087 0.000 0.982 101 E CA 0.976 57.345 56.400 -0.052 0.000 0.809 101 E CB -0.323 29.351 29.700 -0.043 0.000 0.756 101 E HN 0.299 nan 8.360 nan 0.000 0.459 102 A N 0.075 122.820 122.820 -0.125 0.000 1.851 102 A HA -0.178 4.144 4.320 0.005 0.000 0.216 102 A C 2.480 179.966 177.584 -0.163 0.000 1.195 102 A CA 1.920 53.875 52.037 -0.137 0.000 0.622 102 A CB -1.052 17.859 19.000 -0.149 0.000 0.831 102 A HN 0.166 nan 8.150 nan 0.000 0.444 103 V N -0.142 119.639 119.914 -0.222 0.000 2.231 103 V HA -0.299 3.823 4.120 0.005 0.000 0.248 103 V C 2.507 178.535 176.094 -0.111 0.000 1.054 103 V CA 2.178 64.333 62.300 -0.242 0.000 1.015 103 V CB -1.054 30.510 31.823 -0.432 0.000 0.638 103 V HN 0.581 nan 8.190 nan 0.000 0.444 104 L N 0.341 121.558 121.223 -0.009 0.000 2.064 104 L HA -0.277 4.066 4.340 0.005 0.000 0.216 104 L C 2.105 178.968 176.870 -0.010 0.000 1.077 104 L CA 2.323 57.225 54.840 0.104 0.000 0.766 104 L CB -0.850 41.287 42.059 0.130 0.000 0.890 104 L HN 0.347 nan 8.230 nan 0.000 0.435 105 D N -0.809 119.556 120.400 -0.058 0.000 2.144 105 D HA -0.127 4.516 4.640 0.005 0.000 0.200 105 D C 2.274 178.502 176.300 -0.119 0.000 0.978 105 D CA 1.541 55.497 54.000 -0.074 0.000 0.833 105 D CB -0.021 40.733 40.800 -0.076 0.000 0.961 105 D HN 0.447 nan 8.370 nan 0.000 0.470 106 I N 1.034 121.487 120.570 -0.195 0.000 2.252 106 I HA -0.231 3.942 4.170 0.005 0.000 0.245 106 I C 2.034 177.898 176.117 -0.422 0.000 1.102 106 I CA 0.533 61.609 61.300 -0.373 0.000 1.385 106 I CB -0.232 37.486 38.000 -0.469 0.000 1.064 106 I HN -0.090 nan 8.210 nan 0.000 0.414 107 N N 1.486 120.043 118.700 -0.239 0.000 2.027 107 N HA -0.255 4.488 4.740 0.005 0.000 0.200 107 N C 1.824 177.310 175.510 -0.040 0.000 1.042 107 N CA 1.678 54.665 53.050 -0.105 0.000 0.871 107 N CB -0.489 37.980 38.487 -0.030 0.000 1.063 107 N HN 0.302 nan 8.380 nan 0.000 0.438 108 K N 0.454 120.832 120.400 -0.037 0.000 2.074 108 K HA -0.089 4.234 4.320 0.005 0.000 0.209 108 K C 2.254 178.871 176.600 0.029 0.000 1.048 108 K CA 1.760 58.042 56.287 -0.008 0.000 0.926 108 K CB -0.212 32.280 32.500 -0.013 0.000 0.713 108 K HN 0.345 nan 8.250 nan 0.000 0.444 109 S N -0.623 115.090 115.700 0.022 0.000 2.461 109 S HA -0.066 4.407 4.470 0.005 0.000 0.228 109 S C 1.766 176.505 174.600 0.233 0.000 1.005 109 S CA 0.379 58.629 58.200 0.083 0.000 0.942 109 S CB -0.291 62.933 63.200 0.040 0.000 0.776 109 S HN 0.172 nan 8.310 nan 0.000 0.514 110 Y N 2.221 122.515 120.300 -0.009 0.000 2.263 110 Y HA 0.146 4.699 4.550 0.005 0.000 0.292 110 Y C 2.593 178.577 175.900 0.141 0.000 1.130 110 Y CA 0.679 58.794 58.100 0.024 0.000 1.179 110 Y CB -0.865 37.602 38.460 0.012 0.000 0.998 110 Y HN 0.492 nan 8.280 nan 0.000 0.532 111 E N -0.553 119.780 120.200 0.222 0.000 2.204 111 E HA -0.098 4.254 4.350 0.005 0.000 0.194 111 E C 2.421 179.116 176.600 0.158 0.000 0.989 111 E CA 0.938 57.416 56.400 0.130 0.000 0.824 111 E CB -0.404 29.279 29.700 -0.028 0.000 0.756 111 E HN 0.426 nan 8.360 nan 0.000 0.477 112 G N 0.575 109.454 108.800 0.131 0.000 2.443 112 G HA2 -0.200 3.763 3.960 0.005 0.000 0.219 112 G HA3 -0.200 3.763 3.960 0.005 0.000 0.219 112 G C 1.471 176.440 174.900 0.116 0.000 1.131 112 G CA 0.637 45.800 45.100 0.106 0.000 0.775 112 G HN 0.221 nan 8.290 nan 0.000 0.547 113 M N -0.823 118.853 119.600 0.125 0.000 2.447 113 M HA 0.254 4.737 4.480 0.005 0.000 0.264 113 M C 1.955 178.266 176.300 0.019 0.000 1.095 113 M CA 0.532 55.881 55.300 0.083 0.000 1.125 113 M CB -0.162 32.457 32.600 0.032 0.000 1.389 113 M HN 0.145 nan 8.290 nan 0.000 0.459 114 F N 1.801 121.779 119.950 0.046 0.000 2.187 114 F HA -0.068 4.462 4.527 0.005 0.000 0.295 114 F C 2.176 177.986 175.800 0.016 0.000 1.091 114 F CA 1.175 59.191 58.000 0.027 0.000 1.308 114 F CB -0.376 38.623 39.000 -0.000 0.000 1.030 114 F HN 0.215 nan 8.300 nan 0.000 0.487 115 N N -0.118 118.703 118.700 0.202 0.000 2.457 115 N HA -0.099 4.644 4.740 0.005 0.000 0.180 115 N C 1.008 176.560 175.510 0.069 0.000 1.050 115 N CA 0.985 54.103 53.050 0.114 0.000 0.906 115 N CB -0.339 38.199 38.487 0.085 0.000 0.968 115 N HN 0.276 nan 8.380 nan 0.000 0.445 116 D N 0.158 120.594 120.400 0.060 0.000 2.216 116 D HA 0.006 4.649 4.640 0.005 0.000 0.208 116 D C 0.197 176.490 176.300 -0.011 0.000 0.960 116 D CA 0.758 54.775 54.000 0.028 0.000 0.861 116 D CB -0.197 40.627 40.800 0.040 0.000 0.985 116 D HN 0.044 nan 8.370 nan 0.000 0.493 117 T N 1.353 115.885 114.554 -0.037 0.000 2.749 117 T HA 0.203 4.556 4.350 0.005 0.000 0.295 117 T C 0.184 174.831 174.700 -0.089 0.000 0.936 117 T CA -0.376 61.646 62.100 -0.132 0.000 1.060 117 T CB 1.651 70.353 68.868 -0.277 0.000 0.904 117 T HN -0.120 nan 8.240 nan 0.000 0.500 118 E N 1.941 122.079 120.200 -0.103 0.000 2.299 118 E HA 0.407 4.760 4.350 0.005 0.000 0.272 118 E C 1.149 177.708 176.600 -0.068 0.000 1.043 118 E CA 0.822 57.184 56.400 -0.064 0.000 0.895 118 E CB -0.103 29.554 29.700 -0.072 0.000 1.011 118 E HN 0.896 nan 8.360 nan 0.000 0.432 119 G N 3.810 112.607 108.800 -0.005 0.000 2.160 119 G HA2 -0.250 3.713 3.960 0.005 0.000 0.244 119 G HA3 -0.250 3.713 3.960 0.005 0.000 0.244 119 G C -0.459 174.458 174.900 0.029 0.000 1.022 119 G CA 0.332 45.448 45.100 0.025 0.000 0.741 119 G HN 0.548 nan 8.290 nan 0.000 0.508 120 L N -0.136 121.113 121.223 0.042 0.000 2.541 120 L HA 0.745 5.088 4.340 0.005 0.000 0.266 120 L C -1.373 175.640 176.870 0.238 0.000 0.966 120 L CA -0.641 54.246 54.840 0.079 0.000 0.871 120 L CB 1.660 43.675 42.059 -0.073 0.000 1.232 120 L HN 0.059 nan 8.230 nan 0.000 0.408 121 D N 3.931 124.495 120.400 0.272 0.000 2.481 121 D HA 0.449 5.092 4.640 0.005 0.000 0.244 121 D C -1.491 174.826 176.300 0.028 0.000 1.057 121 D CA -0.021 54.081 54.000 0.170 0.000 0.848 121 D CB 2.045 42.867 40.800 0.036 0.000 1.388 121 D HN 0.351 nan 8.370 nan 0.000 0.475 122 F N 2.093 121.736 119.950 -0.512 0.000 2.420 122 F HA 0.604 5.133 4.527 0.005 0.000 0.342 122 F C -1.483 173.831 175.800 -0.809 0.000 1.113 122 F CA -0.866 56.649 58.000 -0.809 0.000 1.059 122 F CB 0.488 38.674 39.000 -1.356 0.000 1.128 122 F HN 0.189 nan 8.300 nan 0.000 0.475 123 F N 6.979 126.195 119.950 -1.224 0.000 2.477 123 F HA 0.398 4.928 4.527 0.005 0.000 0.335 123 F C -0.846 174.253 175.800 -1.168 0.000 1.130 123 F CA -1.063 56.382 58.000 -0.926 0.000 0.948 123 F CB 1.568 40.295 39.000 -0.454 0.000 1.154 123 F HN 0.276 nan 8.300 nan 0.000 0.439 124 L N 4.046 124.912 121.223 -0.596 0.000 2.313 124 L HA 0.825 5.168 4.340 0.005 0.000 0.282 124 L C 0.123 176.906 176.870 -0.145 0.000 1.092 124 L CA 0.363 55.010 54.840 -0.322 0.000 0.831 124 L CB -0.133 41.877 42.059 -0.082 0.000 1.159 124 L HN 0.765 nan 8.230 nan 0.000 0.442 125 G N 3.504 112.189 108.800 -0.192 0.000 2.340 125 G HA2 -0.003 3.960 3.960 0.005 0.000 0.282 125 G HA3 -0.003 3.960 3.960 0.005 0.000 0.282 125 G C -2.078 172.655 174.900 -0.279 0.000 1.312 125 G CA -0.721 44.315 45.100 -0.107 0.000 0.942 125 G HN 0.494 nan 8.290 nan 0.000 0.495 126 W N 0.929 122.164 121.300 -0.108 0.000 2.349 126 W HA 0.610 5.273 4.660 0.005 0.000 0.309 126 W C 0.735 177.194 176.519 -0.100 0.000 1.083 126 W CA 0.361 57.631 57.345 -0.125 0.000 1.224 126 W CB 1.797 31.168 29.460 -0.147 0.000 1.256 126 W HN 0.892 nan 8.180 nan 0.000 0.461 127 G N 1.807 110.645 108.800 0.063 0.000 2.448 127 G HA2 0.614 4.577 3.960 0.005 0.000 0.285 127 G HA3 0.614 4.577 3.960 0.005 0.000 0.285 127 G C -0.757 174.176 174.900 0.055 0.000 1.176 127 G CA -0.519 44.594 45.100 0.022 0.000 0.852 127 G HN 0.440 nan 8.290 nan 0.000 0.530 128 S N 0.286 116.001 115.700 0.025 0.000 2.542 128 S HA 0.340 4.813 4.470 0.005 0.000 0.276 128 S C -1.287 173.315 174.600 0.003 0.000 1.148 128 S CA -0.893 57.319 58.200 0.020 0.000 0.886 128 S CB 1.505 64.716 63.200 0.019 0.000 1.109 128 S HN 0.409 nan 8.310 nan 0.000 0.458 129 L N 2.709 123.933 121.223 0.000 0.000 2.433 129 L HA 0.388 4.731 4.340 0.005 0.000 0.284 129 L C 1.573 178.436 176.870 -0.010 0.000 1.120 129 L CA 0.460 55.296 54.840 -0.007 0.000 0.879 129 L CB -0.130 41.924 42.059 -0.008 0.000 1.232 129 L HN 1.004 nan 8.230 nan 0.000 0.454 130 E N 1.643 121.835 120.200 -0.013 0.000 2.033 130 E HA -0.024 4.329 4.350 0.005 0.000 0.189 130 E C 0.034 176.624 176.600 -0.016 0.000 0.979 130 E CA 0.820 57.211 56.400 -0.015 0.000 0.802 130 E CB 0.514 30.204 29.700 -0.016 0.000 0.763 130 E HN 0.626 nan 8.360 nan 0.000 0.449 131 S N -0.388 115.302 115.700 -0.017 0.000 2.535 131 S HA 0.220 4.693 4.470 0.005 0.000 0.272 131 S C -0.910 173.676 174.600 -0.023 0.000 1.149 131 S CA -0.998 57.190 58.200 -0.020 0.000 0.888 131 S CB 1.258 64.446 63.200 -0.019 0.000 1.110 131 S HN 0.204 nan 8.310 nan 0.000 0.463 132 K N 2.439 122.820 120.400 -0.031 0.000 3.119 132 K HA 0.080 4.402 4.320 0.005 0.000 0.225 132 K C 0.243 176.818 176.600 -0.043 0.000 0.754 132 K CA 0.832 57.093 56.287 -0.044 0.000 1.061 132 K CB -1.224 31.247 32.500 -0.049 0.000 0.948 132 K HN 0.553 nan 8.250 nan 0.000 0.306 133 N N -1.046 117.637 118.700 -0.028 0.000 2.861 133 N HA -0.056 4.687 4.740 0.005 0.000 0.161 133 N C -1.716 173.795 175.510 0.003 0.000 1.467 133 N CA 0.262 53.304 53.050 -0.015 0.000 3.132 133 N CB 0.285 38.758 38.487 -0.023 0.000 1.405 133 N HN 0.136 nan 8.380 nan 0.000 1.031 134 V N 1.183 121.096 119.914 -0.002 0.000 2.612 134 V HA 0.546 4.669 4.120 0.005 0.000 0.301 134 V C -0.494 175.597 176.094 -0.005 0.000 1.059 134 V CA -0.714 61.585 62.300 -0.001 0.000 0.886 134 V CB 2.476 34.293 31.823 -0.010 0.000 1.007 134 V HN -0.155 nan 8.190 nan 0.000 0.426 135 V N 5.495 125.406 119.914 -0.005 0.000 2.409 135 V HA 0.495 4.618 4.120 0.005 0.000 0.291 135 V C -0.093 175.978 176.094 -0.039 0.000 1.020 135 V CA -0.661 61.627 62.300 -0.020 0.000 0.848 135 V CB 2.160 33.970 31.823 -0.022 0.000 0.990 135 V HN 0.707 nan 8.190 nan 0.000 0.430 136 V N 4.002 123.898 119.914 -0.030 0.000 2.607 136 V HA 0.563 4.686 4.120 0.005 0.000 0.289 136 V C -0.056 176.019 176.094 -0.032 0.000 1.053 136 V CA -0.653 61.627 62.300 -0.034 0.000 0.996 136 V CB 1.370 33.181 31.823 -0.019 0.000 0.995 136 V HN 0.506 nan 8.190 nan 0.000 0.476 137 V N 4.805 124.691 119.914 -0.047 0.000 2.275 137 V HA 0.443 4.566 4.120 0.005 0.000 0.272 137 V C 0.489 176.594 176.094 0.019 0.000 1.028 137 V CA -0.515 61.769 62.300 -0.028 0.000 0.810 137 V CB 0.174 31.942 31.823 -0.093 0.000 1.043 137 V HN 0.896 nan 8.190 nan 0.000 0.453 138 R N 1.831 122.371 120.500 0.066 0.000 2.652 138 R HA 0.317 4.660 4.340 0.005 0.000 0.272 138 R C 1.111 177.496 176.300 0.142 0.000 1.162 138 R CA -0.421 55.721 56.100 0.071 0.000 1.199 138 R CB 1.028 31.348 30.300 0.032 0.000 1.166 138 R HN 0.605 nan 8.270 nan 0.000 0.597 139 E N -0.581 119.683 120.200 0.106 0.000 2.230 139 E HA -0.029 4.324 4.350 0.005 0.000 0.192 139 E C -0.183 176.554 176.600 0.228 0.000 0.987 139 E CA 0.862 57.352 56.400 0.149 0.000 0.841 139 E CB 0.497 30.247 29.700 0.083 0.000 0.783 139 E HN 0.672 nan 8.360 nan 0.000 0.481 140 T N -5.211 109.351 114.554 0.014 0.000 2.787 140 T HA 0.592 4.945 4.350 0.005 0.000 0.297 140 T C 0.892 174.998 174.700 -0.990 0.000 1.221 140 T CA -0.413 61.408 62.100 -0.465 0.000 1.006 140 T CB 1.008 69.712 68.868 -0.274 0.000 1.328 140 T HN -0.158 nan 8.240 nan 0.000 0.509 141 A N -0.011 121.774 122.820 -1.724 0.000 2.024 141 A HA 0.019 4.341 4.320 0.005 0.000 0.220 141 A C 1.116 178.374 177.584 -0.543 0.000 1.164 141 A CA 1.265 52.534 52.037 -1.279 0.000 0.643 141 A CB -0.985 17.169 19.000 -1.410 0.000 0.806 141 A HN 0.886 nan 8.150 nan 0.000 0.451 142 D N 0.356 120.509 120.400 -0.412 0.000 2.389 142 D HA 0.071 4.714 4.640 0.005 0.000 0.263 142 D C -1.815 174.387 176.300 -0.164 0.000 1.255 142 D CA -1.237 52.626 54.000 -0.228 0.000 0.914 142 D CB 0.944 41.645 40.800 -0.166 0.000 1.116 142 D HN 0.158 nan 8.370 nan 0.000 0.502 143 P HA 0.013 nan 4.420 nan 0.000 0.247 143 P C 0.343 177.608 177.300 -0.060 0.000 1.225 143 P CA 0.525 63.576 63.100 -0.082 0.000 0.768 143 P CB 0.190 31.849 31.700 -0.069 0.000 1.020 144 K N -0.441 119.920 120.400 -0.064 0.000 2.414 144 K HA 0.159 4.482 4.320 0.005 0.000 0.204 144 K C 0.763 177.337 176.600 -0.043 0.000 1.026 144 K CA -0.025 56.234 56.287 -0.046 0.000 1.108 144 K CB 0.533 33.008 32.500 -0.043 0.000 0.855 144 K HN 0.188 nan 8.250 nan 0.000 0.517 145 S N 0.187 115.856 115.700 -0.051 0.000 2.686 145 S HA 0.496 4.969 4.470 0.005 0.000 0.270 145 S C 0.397 174.985 174.600 -0.019 0.000 1.194 145 S CA -0.938 57.239 58.200 -0.038 0.000 0.990 145 S CB 1.240 64.408 63.200 -0.053 0.000 1.029 145 S HN 0.157 nan 8.310 nan 0.000 0.560 146 A N 1.108 123.924 122.820 -0.006 0.000 2.561 146 A HA 0.392 4.714 4.320 0.005 0.000 0.251 146 A C 0.308 177.896 177.584 0.007 0.000 1.062 146 A CA -0.472 51.567 52.037 0.003 0.000 0.761 146 A CB -0.850 18.156 19.000 0.011 0.000 0.986 146 A HN 0.835 nan 8.150 nan 0.000 0.510 147 V N 4.200 124.114 119.914 0.001 0.000 2.673 147 V HA -0.011 4.112 4.120 0.005 0.000 0.303 147 V C 1.269 177.366 176.094 0.006 0.000 1.046 147 V CA 0.803 63.103 62.300 0.000 0.000 1.126 147 V CB 0.819 32.637 31.823 -0.009 0.000 0.934 147 V HN 1.065 nan 8.190 nan 0.000 0.487 148 K N 2.027 122.430 120.400 0.005 0.000 2.350 148 K HA 0.280 4.603 4.320 0.005 0.000 0.196 148 K C 0.094 176.689 176.600 -0.008 0.000 1.084 148 K CA 0.245 56.539 56.287 0.012 0.000 0.967 148 K CB 0.613 33.131 32.500 0.029 0.000 0.950 148 K HN 0.664 nan 8.250 nan 0.000 0.512 149 E N 0.596 120.768 120.200 -0.047 0.000 2.375 149 E HA 0.267 4.620 4.350 0.005 0.000 0.280 149 E C -1.223 175.321 176.600 -0.093 0.000 0.972 149 E CA -0.499 55.843 56.400 -0.096 0.000 0.782 149 E CB 2.264 31.826 29.700 -0.230 0.000 1.229 149 E HN 0.042 nan 8.360 nan 0.000 0.439 150 R N 1.605 122.057 120.500 -0.080 0.000 2.514 150 R HA 0.646 4.988 4.340 0.005 0.000 0.301 150 R C -0.396 175.866 176.300 -0.063 0.000 0.962 150 R CA -0.766 55.297 56.100 -0.062 0.000 0.882 150 R CB 1.365 31.642 30.300 -0.039 0.000 1.143 150 R HN 0.303 nan 8.270 nan 0.000 0.452 151 L N 2.783 123.986 121.223 -0.033 0.000 2.376 151 L HA 0.383 4.726 4.340 0.005 0.000 0.275 151 L C -0.320 176.613 176.870 0.106 0.000 0.987 151 L CA -0.759 54.125 54.840 0.073 0.000 0.828 151 L CB 2.062 44.153 42.059 0.053 0.000 1.249 151 L HN 0.404 nan 8.230 nan 0.000 0.409 152 Q N 2.406 122.261 119.800 0.093 0.000 2.288 152 Q HA 0.631 4.974 4.340 0.005 0.000 0.258 152 Q C -0.312 175.780 176.000 0.154 0.000 0.957 152 Q CA -0.244 55.595 55.803 0.061 0.000 0.919 152 Q CB 1.854 30.585 28.738 -0.012 0.000 1.185 152 Q HN 0.714 nan 8.270 nan 0.000 0.408 153 A N 2.976 125.868 122.820 0.120 0.000 2.466 153 A HA 0.157 4.480 4.320 0.005 0.000 0.291 153 A C 0.096 177.743 177.584 0.105 0.000 1.234 153 A CA -0.647 51.487 52.037 0.162 0.000 0.752 153 A CB 0.746 19.820 19.000 0.124 0.000 1.153 153 A HN 0.847 nan 8.150 nan 0.000 0.458 154 D N 1.508 121.990 120.400 0.137 0.000 2.156 154 D HA -0.161 4.482 4.640 0.005 0.000 0.190 154 D C 0.202 176.476 176.300 -0.044 0.000 0.998 154 D CA 1.717 55.751 54.000 0.056 0.000 0.842 154 D CB -0.029 40.878 40.800 0.178 0.000 0.974 154 D HN 0.709 nan 8.370 nan 0.000 0.447 155 H N -0.877 118.302 119.070 0.181 0.000 2.492 155 H HA 0.466 5.025 4.556 0.005 0.000 0.345 155 H C -0.227 175.190 175.328 0.147 0.000 1.136 155 H CA -0.743 55.409 56.048 0.172 0.000 1.202 155 H CB 1.783 31.772 29.762 0.379 0.000 1.524 155 H HN 0.050 nan 8.280 nan 0.000 0.506 156 I N 3.059 123.701 120.570 0.120 0.000 2.441 156 I HA 0.109 4.282 4.170 0.005 0.000 0.295 156 I C -0.790 175.416 176.117 0.149 0.000 0.994 156 I CA -0.874 60.480 61.300 0.090 0.000 1.144 156 I CB 2.032 40.029 38.000 -0.005 0.000 1.314 156 I HN 0.138 nan 8.210 nan 0.000 0.445 157 L N 7.490 128.825 121.223 0.186 0.000 2.343 157 L HA 0.504 4.847 4.340 0.005 0.000 0.278 157 L C -1.019 175.933 176.870 0.138 0.000 0.996 157 L CA -0.323 54.646 54.840 0.215 0.000 0.831 157 L CB 1.313 43.513 42.059 0.234 0.000 1.232 157 L HN 0.403 nan 8.230 nan 0.000 0.413 158 L N 5.876 127.177 121.223 0.130 0.000 2.261 158 L HA 0.675 5.018 4.340 0.005 0.000 0.289 158 L C 0.417 177.352 176.870 0.109 0.000 1.059 158 L CA -0.232 54.668 54.840 0.099 0.000 0.816 158 L CB 1.134 43.242 42.059 0.081 0.000 1.191 158 L HN 0.831 nan 8.230 nan 0.000 0.431 159 A N 1.206 124.086 122.820 0.100 0.000 3.234 159 A HA 0.283 4.605 4.320 0.005 0.000 0.247 159 A C 0.790 178.432 177.584 0.097 0.000 0.938 159 A CA -0.268 51.832 52.037 0.105 0.000 1.039 159 A CB -0.060 19.008 19.000 0.114 0.000 1.197 159 A HN 0.687 nan 8.150 nan 0.000 0.498 160 T N -2.912 111.694 114.554 0.088 0.000 3.144 160 T HA 0.461 4.814 4.350 0.005 0.000 0.249 160 T C 1.307 176.075 174.700 0.114 0.000 1.089 160 T CA 0.934 63.081 62.100 0.079 0.000 0.989 160 T CB -0.166 68.736 68.868 0.056 0.000 0.992 160 T HN 2.019 nan 8.240 nan 0.000 0.540 161 G N 1.880 110.758 108.800 0.129 0.000 2.552 161 G HA2 -0.090 3.873 3.960 0.005 0.000 0.265 161 G HA3 -0.090 3.873 3.960 0.005 0.000 0.265 161 G C -0.049 174.961 174.900 0.184 0.000 1.234 161 G CA 0.106 45.303 45.100 0.160 0.000 0.944 161 G HN 1.584 nan 8.290 nan 0.000 0.568 162 S N -1.739 114.106 115.700 0.242 0.000 2.720 162 S HA 0.810 5.283 4.470 0.005 0.000 0.287 162 S C -0.964 173.894 174.600 0.429 0.000 1.168 162 S CA 0.134 58.498 58.200 0.274 0.000 0.832 162 S CB 2.639 65.968 63.200 0.214 0.000 1.166 162 S HN 1.786 nan 8.310 nan 0.000 0.493 163 W N 0.547 121.906 121.300 0.098 0.000 3.213 163 W HA 0.435 5.099 4.660 0.006 0.000 0.318 163 W C -3.391 173.172 176.519 0.072 0.000 1.248 163 W CA -2.203 55.199 57.345 0.094 0.000 1.187 163 W CB 1.766 31.284 29.460 0.097 0.000 1.403 163 W HN 0.488 nan 8.180 nan 0.000 0.556 164 P HA 0.010 nan 4.420 nan 0.000 0.271 164 P C -0.870 176.416 177.300 -0.024 0.000 1.216 164 P CA 0.442 63.431 63.100 -0.185 0.000 0.771 164 P CB 0.643 32.132 31.700 -0.352 0.000 0.864 165 Q N 2.841 122.655 119.800 0.023 0.000 2.288 165 Q HA 0.291 4.634 4.340 0.005 0.000 0.258 165 Q C -0.831 175.186 176.000 0.028 0.000 0.957 165 Q CA -0.159 55.681 55.803 0.060 0.000 0.919 165 Q CB 0.349 29.126 28.738 0.065 0.000 1.185 165 Q HN 0.330 nan 8.270 nan 0.000 0.408 166 M N 6.616 126.243 119.600 0.045 0.000 2.044 166 M HA 0.354 4.837 4.480 0.005 0.000 0.333 166 M C -2.264 174.052 176.300 0.026 0.000 1.004 166 M CA -2.201 53.112 55.300 0.022 0.000 0.954 166 M CB 0.818 33.432 32.600 0.024 0.000 1.468 166 M HN 0.483 nan 8.290 nan 0.000 0.414 167 P HA 0.186 nan 4.420 nan 0.000 0.268 167 P C -0.332 176.975 177.300 0.012 0.000 1.205 167 P CA -0.255 62.856 63.100 0.020 0.000 0.771 167 P CB 0.609 32.319 31.700 0.016 0.000 0.858 168 A N 4.478 127.307 122.820 0.015 0.000 3.063 168 A HA 0.365 4.688 4.320 0.005 0.000 0.263 168 A C 0.824 178.410 177.584 0.003 0.000 1.736 168 A CA -0.630 51.413 52.037 0.010 0.000 1.408 168 A CB -1.553 17.455 19.000 0.014 0.000 1.108 168 A HN 0.601 nan 8.150 nan 0.000 0.621 169 I N -1.928 118.640 120.570 -0.004 0.000 2.577 169 I HA 0.602 4.775 4.170 0.005 0.000 0.305 169 I C -2.515 173.597 176.117 -0.008 0.000 0.986 169 I CA -3.044 58.250 61.300 -0.010 0.000 1.189 169 I CB 1.582 39.568 38.000 -0.023 0.000 1.355 169 I HN 0.061 nan 8.210 nan 0.000 0.476 170 P HA 0.094 nan 4.420 nan 0.000 0.263 170 P C 0.737 178.053 177.300 0.027 0.000 1.195 170 P CA 0.859 63.964 63.100 0.009 0.000 0.762 170 P CB 0.619 32.325 31.700 0.010 0.000 0.799 171 G N 3.488 112.313 108.800 0.042 0.000 2.143 171 G HA2 -0.354 3.609 3.960 0.005 0.000 0.249 171 G HA3 -0.354 3.609 3.960 0.005 0.000 0.249 171 G C 0.743 175.667 174.900 0.039 0.000 0.981 171 G CA 0.179 45.353 45.100 0.123 0.000 0.665 171 G HN 0.542 nan 8.290 nan 0.000 0.528 172 I N 1.712 122.272 120.570 -0.017 0.000 2.236 172 I HA -0.227 3.946 4.170 0.005 0.000 0.249 172 I C 2.611 178.683 176.117 -0.074 0.000 1.102 172 I CA 2.776 64.056 61.300 -0.034 0.000 1.365 172 I CB -0.076 37.910 38.000 -0.024 0.000 1.051 172 I HN 0.542 nan 8.210 nan 0.000 0.420 173 E N -0.393 119.710 120.200 -0.161 0.000 2.396 173 E HA -0.276 4.077 4.350 0.005 0.000 0.200 173 E C 1.129 177.543 176.600 -0.310 0.000 1.023 173 E CA 1.455 57.709 56.400 -0.242 0.000 0.857 173 E CB -0.983 28.532 29.700 -0.309 0.000 0.775 173 E HN 0.672 nan 8.360 nan 0.000 0.525 174 H N -0.181 118.879 119.070 -0.016 0.000 2.533 174 H HA 0.200 4.759 4.556 0.005 0.000 0.271 174 H C 0.278 175.583 175.328 -0.038 0.000 1.000 174 H CA -0.008 56.026 56.048 -0.023 0.000 1.149 174 H CB -0.076 29.670 29.762 -0.026 0.000 1.375 174 H HN 0.145 nan 8.280 nan 0.000 0.582 175 C N 1.551 120.861 119.300 0.016 0.000 2.470 175 C HA 0.579 5.042 4.460 0.005 0.000 0.341 175 C C 1.036 176.001 174.990 -0.041 0.000 1.190 175 C CA -0.936 58.070 59.018 -0.020 0.000 1.904 175 C CB 1.297 29.015 27.740 -0.038 0.000 2.354 175 C HN 0.372 nan 8.230 nan 0.000 0.509 176 I N 0.462 120.992 120.570 -0.066 0.000 3.100 176 I HA 0.867 5.040 4.170 0.005 0.000 0.312 176 I C 0.192 176.222 176.117 -0.146 0.000 1.063 176 I CA -0.167 61.078 61.300 -0.091 0.000 1.031 176 I CB 1.705 39.659 38.000 -0.076 0.000 1.243 176 I HN 0.698 nan 8.210 nan 0.000 0.483 177 S N 0.459 116.032 115.700 -0.212 0.000 2.795 177 S HA 0.385 4.858 4.470 0.005 0.000 0.308 177 S C 0.975 175.354 174.600 -0.369 0.000 1.098 177 S CA 0.034 58.064 58.200 -0.284 0.000 0.934 177 S CB 0.926 63.922 63.200 -0.340 0.000 1.300 177 S HN 0.848 nan 8.310 nan 0.000 0.566 178 S N 1.253 116.675 115.700 -0.464 0.000 2.402 178 S HA -0.151 4.322 4.470 0.005 0.000 0.229 178 S C 1.483 175.847 174.600 -0.393 0.000 1.021 178 S CA 1.080 58.865 58.200 -0.692 0.000 0.974 178 S CB -1.083 61.769 63.200 -0.580 0.000 0.800 178 S HN 0.644 nan 8.310 nan 0.000 0.484 179 N N 2.384 120.920 118.700 -0.274 0.000 2.036 179 N HA -0.140 4.603 4.740 0.005 0.000 0.195 179 N C 1.662 177.149 175.510 -0.039 0.000 1.037 179 N CA 2.032 54.944 53.050 -0.230 0.000 0.855 179 N CB -0.633 37.294 38.487 -0.935 0.000 1.033 179 N HN 0.548 nan 8.380 nan 0.000 0.423 180 E N 0.780 120.884 120.200 -0.160 0.000 2.150 180 E HA 0.049 4.402 4.350 0.005 0.000 0.193 180 E C 1.938 178.659 176.600 0.202 0.000 0.985 180 E CA 0.921 57.407 56.400 0.144 0.000 0.814 180 E CB -0.454 29.285 29.700 0.064 0.000 0.752 180 E HN 0.382 nan 8.360 nan 0.000 0.466 181 A N 0.397 123.201 122.820 -0.026 0.000 1.948 181 A HA -0.188 4.135 4.320 0.005 0.000 0.220 181 A C 1.674 179.299 177.584 0.068 0.000 1.177 181 A CA 1.192 53.210 52.037 -0.031 0.000 0.636 181 A CB -0.840 17.867 19.000 -0.487 0.000 0.815 181 A HN 0.248 nan 8.150 nan 0.000 0.449 182 F N -2.270 117.713 119.950 0.055 0.000 2.641 182 F HA -0.025 4.505 4.527 0.005 0.000 0.298 182 F C 1.099 176.574 175.800 -0.541 0.000 1.146 182 F CA 0.901 58.765 58.000 -0.226 0.000 1.464 182 F CB -0.282 38.487 39.000 -0.385 0.000 1.101 182 F HN 0.353 nan 8.300 nan 0.000 0.585 183 Y N -1.600 118.927 120.300 0.379 0.000 2.610 183 Y HA 0.306 4.859 4.550 0.005 0.000 0.254 183 Y C 0.514 176.602 175.900 0.315 0.000 1.110 183 Y CA -1.038 57.247 58.100 0.308 0.000 1.238 183 Y CB -0.253 38.393 38.460 0.309 0.000 1.322 183 Y HN -0.302 nan 8.280 nan 0.000 0.547 184 L N 4.207 125.723 121.223 0.488 0.000 2.578 184 L HA -0.041 4.302 4.340 0.005 0.000 0.279 184 L C -1.138 176.049 176.870 0.530 0.000 1.227 184 L CA -0.738 54.366 54.840 0.440 0.000 0.900 184 L CB 0.507 42.788 42.059 0.369 0.000 1.144 184 L HN 0.006 nan 8.230 nan 0.000 0.496 185 P HA -0.068 nan 4.420 nan 0.000 0.222 185 P C -0.223 177.282 177.300 0.342 0.000 1.153 185 P CA 0.992 64.273 63.100 0.303 0.000 0.798 185 P CB 0.310 32.120 31.700 0.184 0.000 0.796 186 E N -0.105 120.226 120.200 0.218 0.000 2.383 186 E HA 0.495 4.848 4.350 0.005 0.000 0.275 186 E C -3.061 173.334 176.600 -0.343 0.000 0.918 186 E CA -2.926 53.518 56.400 0.074 0.000 0.764 186 E CB 1.515 31.249 29.700 0.058 0.000 1.252 186 E HN -0.147 nan 8.360 nan 0.000 0.449 187 P HA 0.213 nan 4.420 nan 0.000 0.281 187 P C -2.390 174.647 177.300 -0.438 0.000 1.252 187 P CA -1.487 61.086 63.100 -0.880 0.000 0.778 187 P CB 0.211 31.571 31.700 -0.567 0.000 0.895 188 P HA 0.142 nan 4.420 nan 0.000 0.268 188 P C 0.944 178.098 177.300 -0.244 0.000 1.205 188 P CA -0.088 62.793 63.100 -0.366 0.000 0.771 188 P CB 1.273 32.649 31.700 -0.540 0.000 0.858 189 R N 2.625 123.028 120.500 -0.162 0.000 2.062 189 R HA -0.045 4.298 4.340 0.005 0.000 0.231 189 R C 0.503 176.739 176.300 -0.108 0.000 1.136 189 R CA 1.167 57.205 56.100 -0.103 0.000 0.948 189 R CB 0.172 30.431 30.300 -0.068 0.000 0.845 189 R HN 0.501 nan 8.270 nan 0.000 0.430 190 R N 0.038 120.463 120.500 -0.126 0.000 2.437 190 R HA 0.380 4.723 4.340 0.005 0.000 0.310 190 R C -1.459 174.734 176.300 -0.178 0.000 0.955 190 R CA -0.463 55.567 56.100 -0.116 0.000 0.851 190 R CB 2.707 32.963 30.300 -0.072 0.000 1.161 190 R HN -0.014 nan 8.270 nan 0.000 0.446 191 V N 4.788 124.592 119.914 -0.183 0.000 2.709 191 V HA 0.496 4.619 4.120 0.005 0.000 0.308 191 V C -1.597 174.428 176.094 -0.115 0.000 1.062 191 V CA -1.039 61.115 62.300 -0.243 0.000 0.901 191 V CB 1.960 33.487 31.823 -0.492 0.000 1.003 191 V HN 0.620 nan 8.190 nan 0.000 0.425 192 L N 6.675 127.844 121.223 -0.091 0.000 2.280 192 L HA 0.727 5.070 4.340 0.005 0.000 0.287 192 L C 0.302 177.165 176.870 -0.012 0.000 1.023 192 L CA 0.377 55.208 54.840 -0.015 0.000 0.819 192 L CB 1.651 43.716 42.059 0.011 0.000 1.212 192 L HN 0.921 nan 8.230 nan 0.000 0.420 193 T N 2.617 117.192 114.554 0.034 0.000 2.744 193 T HA 0.579 4.932 4.350 0.005 0.000 0.291 193 T C -0.286 174.446 174.700 0.052 0.000 0.957 193 T CA -0.676 61.451 62.100 0.045 0.000 1.002 193 T CB 0.876 69.802 68.868 0.096 0.000 0.919 193 T HN 0.315 nan 8.240 nan 0.000 0.468 194 V N 3.997 123.931 119.914 0.033 0.000 2.333 194 V HA 0.812 4.935 4.120 0.005 0.000 0.274 194 V C 0.882 177.013 176.094 0.062 0.000 1.028 194 V CA 0.208 62.548 62.300 0.066 0.000 0.851 194 V CB 0.183 32.033 31.823 0.044 0.000 1.000 194 V HN 1.456 nan 8.190 nan 0.000 0.456 195 G N 3.343 112.204 108.800 0.102 0.000 2.337 195 G HA2 0.398 4.361 3.960 0.005 0.000 0.310 195 G HA3 0.398 4.361 3.960 0.005 0.000 0.310 195 G C 0.138 175.022 174.900 -0.027 0.000 1.534 195 G CA -0.184 44.958 45.100 0.071 0.000 0.982 195 G HN 0.876 nan 8.290 nan 0.000 0.672 196 G N -0.792 107.855 108.800 -0.253 0.000 3.044 196 G HA2 0.584 4.547 3.960 0.005 0.000 0.223 196 G HA3 0.584 4.547 3.960 0.005 0.000 0.223 196 G C 0.871 175.581 174.900 -0.317 0.000 1.123 196 G CA 1.222 45.972 45.100 -0.584 0.000 0.765 196 G HN 1.287 nan 8.290 nan 0.000 0.546 197 G N 0.090 108.803 108.800 -0.146 0.000 2.532 197 G HA2 0.397 4.360 3.960 0.005 0.000 0.291 197 G HA3 0.397 4.360 3.960 0.005 0.000 0.291 197 G C 0.846 175.772 174.900 0.044 0.000 1.349 197 G CA -0.229 44.891 45.100 0.032 0.000 1.038 197 G HN 0.217 nan 8.290 nan 0.000 0.518 198 F N -0.883 119.089 119.950 0.037 0.000 2.171 198 F HA 0.025 4.554 4.527 0.003 0.000 0.300 198 F C 2.112 177.946 175.800 0.056 0.000 1.090 198 F CA 1.008 59.015 58.000 0.013 0.000 1.293 198 F CB -0.571 38.470 39.000 0.069 0.000 1.013 198 F HN 0.177 nan 8.300 nan 0.000 0.486 199 I N 0.211 120.218 120.570 -0.937 0.000 2.252 199 I HA -0.259 3.914 4.170 0.005 0.000 0.245 199 I C 2.875 178.942 176.117 -0.083 0.000 1.102 199 I CA 1.572 62.527 61.300 -0.575 0.000 1.385 199 I CB -0.734 36.924 38.000 -0.570 0.000 1.064 199 I HN 0.374 nan 8.210 nan 0.000 0.414 200 S N 0.284 115.923 115.700 -0.102 0.000 2.368 200 S HA -0.137 4.336 4.470 0.005 0.000 0.225 200 S C 2.086 176.705 174.600 0.032 0.000 1.030 200 S CA 1.513 59.710 58.200 -0.005 0.000 0.999 200 S CB -0.206 62.976 63.200 -0.030 0.000 0.844 200 S HN 0.238 nan 8.310 nan 0.000 0.459 201 V N 1.447 121.353 119.914 -0.014 0.000 2.358 201 V HA -0.108 4.015 4.120 0.005 0.000 0.246 201 V C 2.406 178.496 176.094 -0.008 0.000 1.047 201 V CA 1.961 64.252 62.300 -0.015 0.000 1.035 201 V CB -0.794 30.998 31.823 -0.051 0.000 0.658 201 V HN 0.488 nan 8.190 nan 0.000 0.452 202 E N -0.435 119.752 120.200 -0.021 0.000 2.072 202 E HA -0.131 4.222 4.350 0.005 0.000 0.190 202 E C 2.083 178.560 176.600 -0.206 0.000 0.982 202 E CA 1.228 57.574 56.400 -0.091 0.000 0.803 202 E CB -0.183 29.458 29.700 -0.098 0.000 0.755 202 E HN 0.574 nan 8.360 nan 0.000 0.453 203 F N 1.016 120.884 119.950 -0.137 0.000 2.146 203 F HA -0.151 4.379 4.527 0.004 0.000 0.298 203 F C 2.395 178.137 175.800 -0.095 0.000 1.096 203 F CA 0.995 58.858 58.000 -0.229 0.000 1.275 203 F CB -0.582 38.273 39.000 -0.241 0.000 1.008 203 F HN 0.009 nan 8.300 nan 0.000 0.480 204 A N 0.354 123.285 122.820 0.186 0.000 1.915 204 A HA -0.240 4.083 4.320 0.005 0.000 0.220 204 A C 2.545 180.204 177.584 0.126 0.000 1.198 204 A CA 2.241 54.384 52.037 0.177 0.000 0.647 204 A CB -1.658 17.400 19.000 0.097 0.000 0.825 204 A HN 0.430 nan 8.150 nan 0.000 0.456 205 G N -0.879 107.946 108.800 0.043 0.000 2.464 205 G HA2 -0.015 3.947 3.960 0.005 0.000 0.217 205 G HA3 -0.015 3.947 3.960 0.005 0.000 0.217 205 G C 1.504 176.429 174.900 0.042 0.000 1.138 205 G CA 0.852 45.969 45.100 0.028 0.000 0.793 205 G HN 0.487 nan 8.290 nan 0.000 0.539 206 I N -0.122 120.434 120.570 -0.023 0.000 2.202 206 I HA -0.089 4.084 4.170 0.005 0.000 0.242 206 I C 2.287 178.505 176.117 0.169 0.000 1.091 206 I CA 0.827 62.128 61.300 0.001 0.000 1.368 206 I CB -0.198 37.644 38.000 -0.264 0.000 1.058 206 I HN 0.041 nan 8.210 nan 0.000 0.410 207 F N 0.994 121.052 119.950 0.181 0.000 2.234 207 F HA -0.185 4.344 4.527 0.004 0.000 0.299 207 F C 2.316 178.162 175.800 0.078 0.000 1.087 207 F CA 1.291 59.347 58.000 0.093 0.000 1.340 207 F CB -1.169 37.839 39.000 0.012 0.000 1.031 207 F HN 0.152 nan 8.300 nan 0.000 0.500 208 N N 0.556 119.402 118.700 0.243 0.000 2.120 208 N HA -0.166 4.577 4.740 0.005 0.000 0.188 208 N C 1.848 177.415 175.510 0.095 0.000 1.024 208 N CA 1.575 54.705 53.050 0.133 0.000 0.852 208 N CB -0.313 38.223 38.487 0.082 0.000 1.003 208 N HN 0.162 nan 8.380 nan 0.000 0.424 209 A N -0.964 121.909 122.820 0.088 0.000 1.897 209 A HA -0.050 4.273 4.320 0.005 0.000 0.215 209 A C 1.532 179.063 177.584 -0.088 0.000 1.181 209 A CA 1.002 53.018 52.037 -0.034 0.000 0.620 209 A CB -0.868 18.063 19.000 -0.116 0.000 0.821 209 A HN 0.489 nan 8.150 nan 0.000 0.443 210 Y N 0.925 121.326 120.300 0.168 0.000 2.490 210 Y HA 0.089 4.642 4.550 0.005 0.000 0.281 210 Y C 0.981 176.945 175.900 0.106 0.000 1.174 210 Y CA 0.313 58.533 58.100 0.200 0.000 1.295 210 Y CB -0.103 38.597 38.460 0.400 0.000 1.062 210 Y HN 0.356 nan 8.280 nan 0.000 0.522 211 K N 2.135 122.633 120.400 0.163 0.000 2.448 211 K HA 0.121 4.444 4.320 0.005 0.000 0.278 211 K C -2.647 173.984 176.600 0.052 0.000 1.009 211 K CA -1.460 54.869 56.287 0.070 0.000 0.995 211 K CB 0.125 32.651 32.500 0.043 0.000 0.917 211 K HN -0.043 nan 8.250 nan 0.000 0.481 212 P HA 0.079 nan 4.420 nan 0.000 0.273 212 P C -2.023 175.288 177.300 0.019 0.000 1.250 212 P CA -1.344 61.773 63.100 0.028 0.000 0.793 212 P CB -0.053 31.654 31.700 0.011 0.000 1.011 213 P HA -0.185 nan 4.420 nan 0.000 0.214 213 P C 1.335 178.642 177.300 0.011 0.000 1.164 213 P CA 2.125 65.237 63.100 0.020 0.000 0.942 213 P CB -0.777 30.935 31.700 0.020 0.000 0.791 214 G N -0.779 108.024 108.800 0.005 0.000 3.374 214 G HA2 0.304 4.267 3.960 0.005 0.000 0.252 214 G HA3 0.304 4.267 3.960 0.005 0.000 0.252 214 G C 0.692 175.589 174.900 -0.006 0.000 1.326 214 G CA 0.176 45.276 45.100 0.000 0.000 1.133 214 G HN 0.458 nan 8.290 nan 0.000 0.528 215 G N -0.332 108.465 108.800 -0.005 0.000 2.547 215 G HA2 0.540 4.502 3.960 0.005 0.000 0.291 215 G HA3 0.540 4.502 3.960 0.005 0.000 0.291 215 G C -0.693 174.200 174.900 -0.012 0.000 1.211 215 G CA -0.577 44.514 45.100 -0.015 0.000 0.950 215 G HN 0.293 nan 8.290 nan 0.000 0.504 216 K N -0.702 119.686 120.400 -0.021 0.000 2.571 216 K HA 0.438 4.761 4.320 0.005 0.000 0.252 216 K C -1.460 175.128 176.600 -0.019 0.000 0.956 216 K CA -0.507 55.771 56.287 -0.015 0.000 0.822 216 K CB 2.003 34.494 32.500 -0.015 0.000 1.286 216 K HN 0.312 nan 8.250 nan 0.000 0.439 217 V N 4.195 124.110 119.914 0.001 0.000 2.347 217 V HA 0.484 4.607 4.120 0.005 0.000 0.280 217 V C -0.540 175.563 176.094 0.015 0.000 1.021 217 V CA -0.426 61.884 62.300 0.016 0.000 0.847 217 V CB 1.505 33.369 31.823 0.068 0.000 0.990 217 V HN 0.869 nan 8.190 nan 0.000 0.444 218 T N 6.659 121.221 114.554 0.013 0.000 2.824 218 T HA 0.651 5.004 4.350 0.005 0.000 0.280 218 T C -0.533 174.193 174.700 0.044 0.000 0.995 218 T CA -0.332 61.782 62.100 0.023 0.000 1.009 218 T CB 1.656 70.541 68.868 0.028 0.000 0.955 218 T HN 0.492 nan 8.240 nan 0.000 0.452 219 L N 3.600 124.850 121.223 0.044 0.000 2.362 219 L HA 0.756 5.099 4.340 0.005 0.000 0.275 219 L C -0.537 176.378 176.870 0.074 0.000 0.998 219 L CA -0.693 54.184 54.840 0.061 0.000 0.820 219 L CB 0.718 42.806 42.059 0.048 0.000 1.270 219 L HN 0.981 nan 8.230 nan 0.000 0.415 220 C N 2.581 121.951 119.300 0.117 0.000 2.493 220 C HA 0.719 5.182 4.460 0.005 0.000 0.326 220 C C -0.813 174.311 174.990 0.222 0.000 1.200 220 C CA -0.966 58.137 59.018 0.142 0.000 1.739 220 C CB 0.897 28.759 27.740 0.203 0.000 2.300 220 C HN 0.800 nan 8.230 nan 0.000 0.500 221 Y N 2.855 123.171 120.300 0.028 0.000 2.477 221 Y HA 0.542 5.093 4.550 0.002 0.000 0.347 221 Y C 1.297 177.213 175.900 0.027 0.000 0.981 221 Y CA -1.379 56.740 58.100 0.032 0.000 1.033 221 Y CB 1.491 39.965 38.460 0.024 0.000 1.245 221 Y HN 0.902 nan 8.280 nan 0.000 0.455 222 R N 1.965 122.212 120.500 -0.422 0.000 2.193 222 R HA 0.062 4.405 4.340 0.005 0.000 0.213 222 R C -0.784 175.227 176.300 -0.483 0.000 1.055 222 R CA 0.914 56.808 56.100 -0.344 0.000 0.995 222 R CB -0.256 29.925 30.300 -0.199 0.000 0.893 222 R HN 0.647 nan 8.270 nan 0.000 0.459 223 N N 0.553 118.669 118.700 -0.975 0.000 2.776 223 N HA 0.093 4.836 4.740 0.005 0.000 0.319 223 N C -0.004 175.338 175.510 -0.281 0.000 1.316 223 N CA -0.526 52.176 53.050 -0.579 0.000 0.890 223 N CB 0.537 38.715 38.487 -0.515 0.000 1.165 223 N HN 0.055 nan 8.380 nan 0.000 0.596 224 N N -0.291 118.364 118.700 -0.075 0.000 2.368 224 N HA 0.097 4.840 4.740 0.005 0.000 0.176 224 N C -0.624 174.936 175.510 0.083 0.000 1.021 224 N CA 0.547 53.597 53.050 0.001 0.000 0.888 224 N CB 0.126 38.614 38.487 0.002 0.000 0.995 224 N HN 0.269 nan 8.380 nan 0.000 0.437 225 L N 0.998 122.328 121.223 0.177 0.000 2.431 225 L HA 0.503 4.846 4.340 0.005 0.000 0.266 225 L C -0.608 176.427 176.870 0.274 0.000 0.978 225 L CA -1.304 53.640 54.840 0.174 0.000 0.822 225 L CB 1.764 43.885 42.059 0.103 0.000 1.310 225 L HN 0.210 nan 8.230 nan 0.000 0.409 226 I N 1.746 122.396 120.570 0.134 0.000 3.138 226 I HA 0.337 4.510 4.170 0.005 0.000 0.288 226 I C 0.133 176.196 176.117 -0.091 0.000 1.148 226 I CA -0.746 60.507 61.300 -0.078 0.000 1.315 226 I CB 0.371 38.316 38.000 -0.092 0.000 1.426 226 I HN 0.739 nan 8.210 nan 0.000 0.615 227 L N 0.702 121.820 121.223 -0.175 0.000 3.548 227 L HA -0.152 4.191 4.340 0.005 0.000 0.443 227 L C 0.267 177.264 176.870 0.212 0.000 1.286 227 L CA 0.087 54.959 54.840 0.054 0.000 0.863 227 L CB -1.607 40.416 42.059 -0.061 0.000 1.734 227 L HN 0.726 nan 8.230 nan 0.000 0.873 228 R N 0.913 121.479 120.500 0.110 0.000 2.619 228 R HA 0.163 4.506 4.340 0.005 0.000 0.268 228 R C 1.486 177.846 176.300 0.100 0.000 0.990 228 R CA 1.323 57.497 56.100 0.124 0.000 1.092 228 R CB 0.195 30.577 30.300 0.136 0.000 0.935 228 R HN 0.611 nan 8.270 nan 0.000 0.415 229 G N 1.535 110.337 108.800 0.003 0.000 2.284 229 G HA2 -0.281 3.682 3.960 0.005 0.000 0.230 229 G HA3 -0.281 3.682 3.960 0.005 0.000 0.230 229 G C -0.003 174.696 174.900 -0.335 0.000 1.021 229 G CA -0.176 44.819 45.100 -0.175 0.000 0.619 229 G HN 0.461 nan 8.290 nan 0.000 0.510 230 F N 1.827 121.741 119.950 -0.061 0.000 2.408 230 F HA 0.525 5.055 4.527 0.004 0.000 0.325 230 F C 0.848 176.549 175.800 -0.166 0.000 1.082 230 F CA -0.504 57.432 58.000 -0.106 0.000 1.032 230 F CB 0.619 39.574 39.000 -0.076 0.000 1.259 230 F HN 0.027 nan 8.300 nan 0.000 0.503 231 D N 1.411 121.763 120.400 -0.080 0.000 2.488 231 D HA -0.097 4.546 4.640 0.005 0.000 0.238 231 D C 0.791 177.078 176.300 -0.022 0.000 1.138 231 D CA 0.382 54.276 54.000 -0.177 0.000 0.873 231 D CB 0.876 41.518 40.800 -0.263 0.000 1.183 231 D HN 0.729 nan 8.370 nan 0.000 0.458 232 E N 1.588 121.786 120.200 -0.004 0.000 2.107 232 E HA -0.130 4.223 4.350 0.005 0.000 0.191 232 E C 1.511 178.127 176.600 0.027 0.000 0.982 232 E CA 0.965 57.381 56.400 0.028 0.000 0.809 232 E CB 0.282 30.008 29.700 0.043 0.000 0.756 232 E HN 0.567 nan 8.360 nan 0.000 0.459 233 T N 1.254 115.830 114.554 0.037 0.000 2.746 233 T HA -0.130 4.223 4.350 0.005 0.000 0.267 233 T C 1.904 176.603 174.700 -0.002 0.000 1.039 233 T CA 0.972 63.090 62.100 0.031 0.000 1.142 233 T CB -0.109 68.795 68.868 0.060 0.000 0.866 233 T HN 0.173 nan 8.240 nan 0.000 0.444 234 I N 0.710 121.273 120.570 -0.012 0.000 2.252 234 I HA -0.136 4.036 4.170 0.005 0.000 0.245 234 I C 2.794 178.877 176.117 -0.056 0.000 1.102 234 I CA 1.183 62.455 61.300 -0.047 0.000 1.385 234 I CB -0.299 37.675 38.000 -0.043 0.000 1.064 234 I HN 0.147 nan 8.210 nan 0.000 0.414 235 R N 0.811 121.296 120.500 -0.026 0.000 2.091 235 R HA -0.196 4.147 4.340 0.005 0.000 0.238 235 R C 2.150 178.433 176.300 -0.028 0.000 1.136 235 R CA 1.592 57.675 56.100 -0.029 0.000 0.959 235 R CB -0.318 29.993 30.300 0.017 0.000 0.856 235 R HN 0.457 nan 8.270 nan 0.000 0.437 236 E N 0.110 120.302 120.200 -0.013 0.000 2.072 236 E HA -0.163 4.190 4.350 0.005 0.000 0.191 236 E C 1.988 178.571 176.600 -0.027 0.000 0.985 236 E CA 0.643 57.035 56.400 -0.013 0.000 0.801 236 E CB 0.057 29.755 29.700 -0.003 0.000 0.750 236 E HN 0.240 nan 8.360 nan 0.000 0.452 237 E N 0.744 120.923 120.200 -0.036 0.000 2.031 237 E HA -0.143 4.210 4.350 0.005 0.000 0.193 237 E C 2.243 178.808 176.600 -0.057 0.000 0.994 237 E CA 0.557 56.930 56.400 -0.045 0.000 0.800 237 E CB -0.524 29.139 29.700 -0.062 0.000 0.752 237 E HN 0.075 nan 8.360 nan 0.000 0.447 238 V N 1.115 120.983 119.914 -0.077 0.000 2.392 238 V HA -0.266 3.857 4.120 0.005 0.000 0.249 238 V C 2.077 178.126 176.094 -0.075 0.000 1.059 238 V CA 2.381 64.627 62.300 -0.090 0.000 1.051 238 V CB -0.565 31.183 31.823 -0.126 0.000 0.658 238 V HN 0.328 nan 8.190 nan 0.000 0.455 239 T N 0.096 114.612 114.554 -0.063 0.000 2.652 239 T HA -0.252 4.101 4.350 0.005 0.000 0.267 239 T C 1.809 176.472 174.700 -0.060 0.000 1.039 239 T CA 2.096 64.165 62.100 -0.052 0.000 1.153 239 T CB -0.282 68.566 68.868 -0.033 0.000 0.863 239 T HN 0.546 nan 8.240 nan 0.000 0.428 240 K N 0.966 121.333 120.400 -0.055 0.000 2.097 240 K HA -0.094 4.229 4.320 0.005 0.000 0.206 240 K C 2.581 179.116 176.600 -0.108 0.000 1.049 240 K CA 1.181 57.428 56.287 -0.066 0.000 0.933 240 K CB -0.141 32.334 32.500 -0.041 0.000 0.717 240 K HN 0.480 nan 8.250 nan 0.000 0.442 241 Q N 0.497 120.246 119.800 -0.086 0.000 2.187 241 Q HA 0.003 4.346 4.340 0.005 0.000 0.199 241 Q C 2.143 178.037 176.000 -0.177 0.000 0.957 241 Q CA 0.706 56.445 55.803 -0.107 0.000 0.857 241 Q CB 0.040 28.801 28.738 0.039 0.000 0.929 241 Q HN 0.307 nan 8.270 nan 0.000 0.453 242 L N 0.087 121.240 121.223 -0.117 0.000 2.141 242 L HA -0.127 4.216 4.340 0.005 0.000 0.209 242 L C 2.260 179.049 176.870 -0.134 0.000 1.094 242 L CA 1.020 55.798 54.840 -0.103 0.000 0.763 242 L CB -0.453 41.565 42.059 -0.067 0.000 0.908 242 L HN 0.212 nan 8.230 nan 0.000 0.437 243 T N -0.035 114.434 114.554 -0.143 0.000 2.788 243 T HA -0.123 4.230 4.350 0.005 0.000 0.268 243 T C 1.843 176.421 174.700 -0.202 0.000 1.044 243 T CA 1.303 63.321 62.100 -0.137 0.000 1.139 243 T CB -0.109 68.694 68.868 -0.109 0.000 0.867 243 T HN 0.429 nan 8.240 nan 0.000 0.454 244 A N 1.196 123.807 122.820 -0.348 0.000 2.167 244 A HA 0.087 4.410 4.320 0.005 0.000 0.214 244 A C 1.855 179.143 177.584 -0.494 0.000 1.151 244 A CA 0.751 52.475 52.037 -0.521 0.000 0.735 244 A CB -0.261 18.139 19.000 -1.000 0.000 0.802 244 A HN 0.352 nan 8.150 nan 0.000 0.467 245 N N -1.054 117.441 118.700 -0.342 0.000 2.275 245 N HA 0.254 4.997 4.740 0.005 0.000 0.236 245 N C 0.848 176.307 175.510 -0.086 0.000 1.154 245 N CA 0.790 53.739 53.050 -0.168 0.000 0.866 245 N CB 0.368 38.803 38.487 -0.088 0.000 1.093 245 N HN 0.446 nan 8.380 nan 0.000 0.515 246 G N 0.118 108.861 108.800 -0.095 0.000 2.195 246 G HA2 -0.227 3.736 3.960 0.005 0.000 0.224 246 G HA3 -0.227 3.736 3.960 0.005 0.000 0.224 246 G C 0.001 174.879 174.900 -0.037 0.000 0.990 246 G CA -0.083 44.985 45.100 -0.054 0.000 0.639 246 G HN 0.280 nan 8.290 nan 0.000 0.514 247 I N 1.792 122.338 120.570 -0.039 0.000 2.416 247 I HA 0.415 4.588 4.170 0.005 0.000 0.288 247 I C 0.573 176.672 176.117 -0.030 0.000 1.051 247 I CA -0.483 60.806 61.300 -0.019 0.000 1.375 247 I CB 1.324 39.318 38.000 -0.009 0.000 1.407 247 I HN 0.316 nan 8.210 nan 0.000 0.516 248 E N 7.293 127.481 120.200 -0.020 0.000 2.259 248 E HA 0.346 4.699 4.350 0.005 0.000 0.281 248 E C -1.181 175.408 176.600 -0.018 0.000 1.027 248 E CA -0.437 55.947 56.400 -0.026 0.000 0.838 248 E CB 0.826 30.512 29.700 -0.024 0.000 1.066 248 E HN 0.311 nan 8.360 nan 0.000 0.401 249 I N 5.358 125.913 120.570 -0.025 0.000 2.330 249 I HA 0.218 4.391 4.170 0.005 0.000 0.286 249 I C -0.184 175.916 176.117 -0.028 0.000 1.025 249 I CA -0.624 60.668 61.300 -0.014 0.000 1.197 249 I CB 0.898 38.892 38.000 -0.011 0.000 1.358 249 I HN 0.781 nan 8.210 nan 0.000 0.467 250 M N 6.450 126.029 119.600 -0.034 0.000 2.261 250 M HA 0.201 4.684 4.480 0.005 0.000 0.349 250 M C 0.075 176.338 176.300 -0.062 0.000 1.305 250 M CA -0.286 54.960 55.300 -0.091 0.000 1.240 250 M CB 0.238 32.735 32.600 -0.172 0.000 1.394 250 M HN 0.649 nan 8.290 nan 0.000 0.438 251 T N -0.516 114.007 114.554 -0.052 0.000 2.902 251 T HA 0.361 4.714 4.350 0.005 0.000 0.280 251 T C 0.724 175.372 174.700 -0.087 0.000 0.992 251 T CA -0.793 61.290 62.100 -0.029 0.000 1.015 251 T CB 0.906 69.776 68.868 0.002 0.000 1.044 251 T HN 0.746 nan 8.240 nan 0.000 0.520 252 N N 0.516 119.152 118.700 -0.106 0.000 2.747 252 N HA -0.139 4.604 4.740 0.005 0.000 0.249 252 N C -0.778 174.661 175.510 -0.118 0.000 1.107 252 N CA 0.843 53.822 53.050 -0.117 0.000 0.707 252 N CB -0.664 37.768 38.487 -0.091 0.000 1.054 252 N HN 0.735 nan 8.380 nan 0.000 0.555 253 E N 0.470 120.599 120.200 -0.120 0.000 2.340 253 E HA 0.531 4.884 4.350 0.005 0.000 0.273 253 E C -0.737 175.914 176.600 0.086 0.000 0.891 253 E CA -0.595 55.728 56.400 -0.129 0.000 0.757 253 E CB 2.382 31.814 29.700 -0.446 0.000 1.231 253 E HN 0.238 nan 8.360 nan 0.000 0.439 254 N N 1.538 120.439 118.700 0.336 0.000 2.431 254 N HA 0.369 5.112 4.740 0.005 0.000 0.275 254 N C -3.112 172.581 175.510 0.305 0.000 1.091 254 N CA -1.544 51.692 53.050 0.310 0.000 0.922 254 N CB 2.278 40.833 38.487 0.114 0.000 1.666 254 N HN 0.005 nan 8.380 nan 0.000 0.484 255 P HA 0.287 nan 4.420 nan 0.000 0.281 255 P C -0.510 176.714 177.300 -0.126 0.000 1.252 255 P CA -0.224 62.715 63.100 -0.269 0.000 0.778 255 P CB 1.333 32.829 31.700 -0.341 0.000 0.895 256 A N 4.412 127.152 122.820 -0.134 0.000 2.014 256 A HA 0.118 4.441 4.320 0.005 0.000 0.210 256 A C 0.653 178.192 177.584 -0.075 0.000 1.188 256 A CA 1.138 53.136 52.037 -0.066 0.000 0.731 256 A CB -0.216 18.765 19.000 -0.032 0.000 0.858 256 A HN 0.584 nan 8.150 nan 0.000 0.464 257 K N -2.066 118.262 120.400 -0.121 0.000 2.578 257 K HA 0.633 4.956 4.320 0.005 0.000 0.287 257 K C -1.975 174.545 176.600 -0.132 0.000 1.010 257 K CA -0.716 55.516 56.287 -0.092 0.000 0.889 257 K CB 1.495 33.967 32.500 -0.046 0.000 1.514 257 K HN -0.037 nan 8.250 nan 0.000 0.424 258 V N 1.159 121.035 119.914 -0.063 0.000 2.686 258 V HA 0.517 4.640 4.120 0.005 0.000 0.306 258 V C -0.882 175.219 176.094 0.012 0.000 1.065 258 V CA -0.599 61.669 62.300 -0.054 0.000 0.894 258 V CB 1.589 33.402 31.823 -0.017 0.000 1.004 258 V HN 0.974 nan 8.190 nan 0.000 0.424 259 S N 4.618 120.301 115.700 -0.028 0.000 2.568 259 S HA 0.764 5.237 4.470 0.005 0.000 0.293 259 S C -1.005 173.474 174.600 -0.201 0.000 1.089 259 S CA -0.798 57.354 58.200 -0.081 0.000 0.945 259 S CB 2.072 65.269 63.200 -0.005 0.000 1.077 259 S HN 0.666 nan 8.310 nan 0.000 0.485 260 L N 2.649 123.637 121.223 -0.393 0.000 2.276 260 L HA 0.453 4.796 4.340 0.005 0.000 0.286 260 L C -0.589 176.167 176.870 -0.189 0.000 1.061 260 L CA -0.577 54.021 54.840 -0.404 0.000 0.807 260 L CB 0.849 42.553 42.059 -0.592 0.000 1.177 260 L HN 0.771 nan 8.230 nan 0.000 0.429 261 N N 1.530 120.151 118.700 -0.132 0.000 2.463 261 N HA 0.085 4.828 4.740 0.005 0.000 0.270 261 N C 0.865 176.328 175.510 -0.078 0.000 1.205 261 N CA -0.152 52.840 53.050 -0.096 0.000 0.974 261 N CB 1.422 39.859 38.487 -0.082 0.000 1.197 261 N HN 0.560 nan 8.380 nan 0.000 0.504 262 T N -0.670 113.847 114.554 -0.062 0.000 2.867 262 T HA -0.148 4.205 4.350 0.005 0.000 0.268 262 T C 0.734 175.413 174.700 -0.036 0.000 1.057 262 T CA 1.417 63.490 62.100 -0.044 0.000 1.136 262 T CB -0.293 68.554 68.868 -0.035 0.000 0.874 262 T HN 0.611 nan 8.240 nan 0.000 0.466 263 D N -0.393 119.984 120.400 -0.039 0.000 2.363 263 D HA 0.233 4.875 4.640 0.005 0.000 0.226 263 D C 1.583 177.865 176.300 -0.031 0.000 1.020 263 D CA 0.885 54.866 54.000 -0.031 0.000 0.892 263 D CB -0.749 40.032 40.800 -0.031 0.000 0.900 263 D HN 0.599 nan 8.370 nan 0.000 0.531 264 G N -0.152 108.625 108.800 -0.038 0.000 2.232 264 G HA2 -0.295 3.668 3.960 0.005 0.000 0.226 264 G HA3 -0.295 3.668 3.960 0.005 0.000 0.226 264 G C 0.610 175.483 174.900 -0.045 0.000 0.996 264 G CA 0.369 45.449 45.100 -0.034 0.000 0.626 264 G HN 0.793 nan 8.290 nan 0.000 0.509 265 S N -0.356 115.314 115.700 -0.049 0.000 2.625 265 S HA 0.723 5.196 4.470 0.005 0.000 0.258 265 S C -0.062 174.502 174.600 -0.060 0.000 1.256 265 S CA 0.423 58.592 58.200 -0.051 0.000 0.983 265 S CB 1.419 64.593 63.200 -0.042 0.000 1.032 265 S HN 0.374 nan 8.310 nan 0.000 0.572 266 K N -0.035 120.338 120.400 -0.046 0.000 2.443 266 K HA 0.405 4.728 4.320 0.005 0.000 0.252 266 K C -1.611 174.995 176.600 0.010 0.000 0.933 266 K CA -0.359 55.901 56.287 -0.045 0.000 0.792 266 K CB 1.342 33.807 32.500 -0.057 0.000 1.185 266 K HN 0.733 nan 8.250 nan 0.000 0.425 267 H N 2.104 121.111 119.070 -0.105 0.000 2.685 267 H HA 0.389 4.948 4.556 0.005 0.000 0.286 267 H C -1.047 174.213 175.328 -0.114 0.000 1.102 267 H CA -0.578 55.416 56.048 -0.089 0.000 1.254 267 H CB 0.255 29.970 29.762 -0.078 0.000 1.397 267 H HN 0.218 nan 8.280 nan 0.000 0.473 268 V N 5.470 125.163 119.914 -0.367 0.000 2.432 268 V HA 0.274 4.397 4.120 0.005 0.000 0.275 268 V C 0.389 176.121 176.094 -0.604 0.000 1.043 268 V CA -0.436 61.584 62.300 -0.467 0.000 0.925 268 V CB 1.300 32.835 31.823 -0.480 0.000 0.985 268 V HN 0.794 nan 8.190 nan 0.000 0.466 269 T N 5.834 120.068 114.554 -0.533 0.000 2.792 269 T HA 0.652 5.005 4.350 0.005 0.000 0.280 269 T C -0.553 173.937 174.700 -0.351 0.000 0.990 269 T CA -0.102 61.795 62.100 -0.340 0.000 0.960 269 T CB 0.719 69.477 68.868 -0.185 0.000 0.939 269 T HN 0.295 nan 8.240 nan 0.000 0.439 270 F N 1.040 120.941 119.950 -0.081 0.000 2.440 270 F HA 0.349 4.881 4.527 0.008 0.000 0.328 270 F C 1.941 177.716 175.800 -0.042 0.000 1.070 270 F CA -0.917 57.050 58.000 -0.055 0.000 1.011 270 F CB 0.913 39.883 39.000 -0.051 0.000 1.226 270 F HN 0.636 nan 8.300 nan 0.000 0.491 271 E N 0.164 120.467 120.200 0.171 0.000 2.147 271 E HA -0.246 4.107 4.350 0.005 0.000 0.199 271 E C 1.946 178.590 176.600 0.073 0.000 1.005 271 E CA 1.891 58.343 56.400 0.086 0.000 0.810 271 E CB -0.292 29.447 29.700 0.065 0.000 0.736 271 E HN 0.618 nan 8.360 nan 0.000 0.460 272 S N -0.352 115.400 115.700 0.087 0.000 2.595 272 S HA 0.055 4.528 4.470 0.005 0.000 0.235 272 S C 1.650 176.275 174.600 0.042 0.000 0.974 272 S CA 0.576 58.797 58.200 0.036 0.000 0.942 272 S CB -0.036 63.158 63.200 -0.009 0.000 0.766 272 S HN 0.461 nan 8.310 nan 0.000 0.536 273 G N 0.883 109.725 108.800 0.070 0.000 2.168 273 G HA2 -0.335 3.628 3.960 0.005 0.000 0.263 273 G HA3 -0.335 3.628 3.960 0.005 0.000 0.263 273 G C -0.002 174.944 174.900 0.076 0.000 0.977 273 G CA 0.556 45.692 45.100 0.061 0.000 0.659 273 G HN 0.748 nan 8.290 nan 0.000 0.533 274 K N 0.957 121.422 120.400 0.109 0.000 2.154 274 K HA 0.573 4.896 4.320 0.005 0.000 0.264 274 K C 0.557 177.306 176.600 0.250 0.000 1.008 274 K CA 0.410 56.764 56.287 0.113 0.000 0.937 274 K CB 0.485 32.972 32.500 -0.023 0.000 1.002 274 K HN 0.393 nan 8.250 nan 0.000 0.469 275 T N 0.908 115.558 114.554 0.159 0.000 2.909 275 T HA 0.595 4.948 4.350 0.005 0.000 0.299 275 T C -1.284 173.475 174.700 0.098 0.000 1.073 275 T CA -1.049 61.085 62.100 0.057 0.000 0.999 275 T CB 1.364 70.158 68.868 -0.124 0.000 1.098 275 T HN 0.455 nan 8.240 nan 0.000 0.477 276 L N 1.017 122.269 121.223 0.048 0.000 2.493 276 L HA 0.634 4.977 4.340 0.005 0.000 0.265 276 L C -1.827 175.066 176.870 0.039 0.000 0.954 276 L CA -0.369 54.526 54.840 0.093 0.000 0.844 276 L CB 2.266 44.443 42.059 0.196 0.000 1.302 276 L HN 0.786 nan 8.230 nan 0.000 0.405 277 D N 4.380 124.826 120.400 0.077 0.000 2.193 277 D HA 0.628 5.271 4.640 0.005 0.000 0.244 277 D C -0.573 175.737 176.300 0.016 0.000 1.064 277 D CA 0.102 54.147 54.000 0.075 0.000 0.845 277 D CB 2.378 43.235 40.800 0.095 0.000 1.148 277 D HN 0.523 nan 8.370 nan 0.000 0.464 278 V N -0.790 119.116 119.914 -0.013 0.000 3.130 278 V HA 0.370 4.493 4.120 0.005 0.000 0.310 278 V C 0.295 176.348 176.094 -0.069 0.000 1.158 278 V CA -0.797 61.474 62.300 -0.048 0.000 1.029 278 V CB 2.456 34.243 31.823 -0.060 0.000 1.057 278 V HN 0.314 nan 8.190 nan 0.000 0.436 279 D N 0.204 120.544 120.400 -0.100 0.000 2.249 279 D HA 0.177 4.820 4.640 0.005 0.000 0.205 279 D C 0.230 176.453 176.300 -0.130 0.000 0.962 279 D CA 1.364 55.298 54.000 -0.110 0.000 0.860 279 D CB 1.265 41.989 40.800 -0.127 0.000 0.955 279 D HN 0.361 nan 8.370 nan 0.000 0.505 280 V N 0.918 120.731 119.914 -0.169 0.000 2.851 280 V HA 0.225 4.348 4.120 0.005 0.000 0.307 280 V C -0.642 175.354 176.094 -0.164 0.000 1.129 280 V CA -0.804 61.387 62.300 -0.181 0.000 0.932 280 V CB 3.149 34.801 31.823 -0.285 0.000 1.024 280 V HN -0.283 nan 8.190 nan 0.000 0.426 281 V N 5.162 125.005 119.914 -0.118 0.000 2.350 281 V HA 0.477 4.600 4.120 0.005 0.000 0.285 281 V C -0.008 176.026 176.094 -0.101 0.000 1.014 281 V CA -0.294 61.945 62.300 -0.102 0.000 0.831 281 V CB 1.507 33.281 31.823 -0.081 0.000 1.000 281 V HN 0.877 nan 8.190 nan 0.000 0.433 282 M N 5.684 125.221 119.600 -0.104 0.000 2.318 282 M HA 0.565 5.048 4.480 0.005 0.000 0.347 282 M C -0.878 175.365 176.300 -0.095 0.000 1.175 282 M CA -0.288 54.944 55.300 -0.113 0.000 1.075 282 M CB 1.312 33.849 32.600 -0.104 0.000 1.614 282 M HN 0.460 nan 8.290 nan 0.000 0.456 283 M N 4.064 123.594 119.600 -0.117 0.000 2.078 283 M HA 0.386 4.869 4.480 0.005 0.000 0.320 283 M C -0.714 175.517 176.300 -0.115 0.000 0.969 283 M CA -0.202 55.044 55.300 -0.089 0.000 0.929 283 M CB 1.202 33.758 32.600 -0.072 0.000 1.504 283 M HN 0.794 nan 8.290 nan 0.000 0.419 284 A N 4.349 127.118 122.820 -0.085 0.000 3.129 284 A HA 0.394 4.717 4.320 0.005 0.000 0.282 284 A C 0.758 178.317 177.584 -0.041 0.000 0.948 284 A CA -0.406 51.574 52.037 -0.097 0.000 1.027 284 A CB -0.388 18.535 19.000 -0.128 0.000 1.123 284 A HN 0.951 nan 8.150 nan 0.000 0.485 285 I N -3.250 117.315 120.570 -0.007 0.000 3.793 285 I HA 0.563 4.736 4.170 0.005 0.000 0.315 285 I C 0.535 176.685 176.117 0.054 0.000 1.275 285 I CA 0.511 61.836 61.300 0.041 0.000 1.214 285 I CB 0.268 38.306 38.000 0.063 0.000 1.018 285 I HN 0.388 nan 8.210 nan 0.000 0.439 286 G N 1.151 109.973 108.800 0.036 0.000 2.350 286 G HA2 0.311 4.274 3.960 0.005 0.000 0.304 286 G HA3 0.311 4.274 3.960 0.005 0.000 0.304 286 G C -1.583 173.353 174.900 0.060 0.000 1.421 286 G CA -1.127 44.012 45.100 0.064 0.000 0.934 286 G HN 0.212 nan 8.290 nan 0.000 0.632 287 R N 0.250 120.806 120.500 0.093 0.000 2.532 287 R HA 0.564 4.906 4.340 0.005 0.000 0.297 287 R C 0.118 176.498 176.300 0.133 0.000 0.984 287 R CA -0.923 55.243 56.100 0.110 0.000 0.884 287 R CB 2.115 32.492 30.300 0.128 0.000 1.182 287 R HN 0.734 nan 8.270 nan 0.000 0.442 288 I N -0.280 120.384 120.570 0.158 0.000 2.607 288 I HA 0.596 4.768 4.170 0.005 0.000 0.305 288 I C -2.558 173.661 176.117 0.170 0.000 0.995 288 I CA -3.160 58.230 61.300 0.151 0.000 1.148 288 I CB 1.298 39.380 38.000 0.137 0.000 1.323 288 I HN 0.295 nan 8.210 nan 0.000 0.461 289 P HA -0.008 nan 4.420 nan 0.000 0.263 289 P C -0.673 176.702 177.300 0.125 0.000 1.168 289 P CA 0.431 63.603 63.100 0.120 0.000 0.759 289 P CB 0.279 32.032 31.700 0.089 0.000 0.782 290 R N 2.278 122.849 120.500 0.120 0.000 2.755 290 R HA 0.224 4.567 4.340 0.005 0.000 0.268 290 R C 0.729 177.057 176.300 0.047 0.000 1.295 290 R CA 0.077 56.226 56.100 0.082 0.000 1.379 290 R CB -0.359 29.997 30.300 0.092 0.000 1.170 290 R HN 0.525 nan 8.270 nan 0.000 0.584 291 T N -1.633 112.943 114.554 0.036 0.000 3.004 291 T HA 0.089 4.442 4.350 0.005 0.000 0.266 291 T C 1.124 175.830 174.700 0.009 0.000 0.986 291 T CA -0.242 61.875 62.100 0.029 0.000 0.902 291 T CB 0.136 69.025 68.868 0.035 0.000 1.118 291 T HN 0.275 nan 8.240 nan 0.000 0.522 292 N N 2.549 121.245 118.700 -0.007 0.000 2.149 292 N HA -0.104 4.639 4.740 0.005 0.000 0.188 292 N C 0.808 176.296 175.510 -0.036 0.000 1.019 292 N CA 1.695 54.730 53.050 -0.025 0.000 0.857 292 N CB -0.151 38.310 38.487 -0.043 0.000 0.997 292 N HN 0.545 nan 8.380 nan 0.000 0.426 293 D N 0.321 120.701 120.400 -0.034 0.000 2.354 293 D HA 0.077 4.720 4.640 0.005 0.000 0.209 293 D C 1.902 178.205 176.300 0.006 0.000 1.015 293 D CA -0.045 53.934 54.000 -0.036 0.000 0.867 293 D CB 0.064 40.848 40.800 -0.026 0.000 0.933 293 D HN 0.212 nan 8.370 nan 0.000 0.520 294 L N 0.275 121.508 121.223 0.017 0.000 2.362 294 L HA -0.110 4.233 4.340 0.005 0.000 0.219 294 L C 0.503 177.379 176.870 0.009 0.000 1.134 294 L CA 0.567 55.421 54.840 0.024 0.000 0.807 294 L CB -0.012 42.063 42.059 0.026 0.000 0.927 294 L HN -0.068 nan 8.230 nan 0.000 0.447 295 Q N -1.339 118.460 119.800 -0.002 0.000 2.489 295 Q HA -0.256 4.087 4.340 0.005 0.000 0.259 295 Q C 1.294 177.291 176.000 -0.006 0.000 0.934 295 Q CA 0.718 56.516 55.803 -0.009 0.000 1.131 295 Q CB -2.049 26.682 28.738 -0.011 0.000 1.472 295 Q HN 0.483 nan 8.270 nan 0.000 0.560 296 L N -1.468 119.754 121.223 -0.001 0.000 2.085 296 L HA -0.310 4.033 4.340 0.005 0.000 0.218 296 L C 2.277 179.144 176.870 -0.004 0.000 1.080 296 L CA 2.128 56.967 54.840 -0.000 0.000 0.776 296 L CB -1.013 41.050 42.059 0.006 0.000 0.891 296 L HN 0.513 nan 8.230 nan 0.000 0.437 297 G N 0.360 109.156 108.800 -0.005 0.000 2.624 297 G HA2 -0.395 3.568 3.960 0.005 0.000 0.221 297 G HA3 -0.395 3.568 3.960 0.005 0.000 0.221 297 G C 1.211 176.106 174.900 -0.009 0.000 1.169 297 G CA 1.419 46.515 45.100 -0.007 0.000 0.771 297 G HN 0.421 nan 8.290 nan 0.000 0.598 298 N N 0.155 118.848 118.700 -0.011 0.000 2.242 298 N HA -0.166 4.577 4.740 0.005 0.000 0.193 298 N C 2.012 177.514 175.510 -0.014 0.000 1.000 298 N CA 2.010 55.053 53.050 -0.013 0.000 0.885 298 N CB -0.203 38.276 38.487 -0.013 0.000 0.988 298 N HN 0.515 nan 8.380 nan 0.000 0.444 299 V N -5.920 113.986 119.914 -0.014 0.000 3.480 299 V HA 0.506 4.628 4.120 0.005 0.000 0.263 299 V C 1.097 177.183 176.094 -0.014 0.000 1.442 299 V CA 0.135 62.425 62.300 -0.017 0.000 1.053 299 V CB 0.026 31.836 31.823 -0.023 0.000 0.846 299 V HN 0.142 nan 8.190 nan 0.000 0.440 300 G N 1.592 110.386 108.800 -0.009 0.000 2.291 300 G HA2 -0.170 3.793 3.960 0.005 0.000 0.271 300 G HA3 -0.170 3.793 3.960 0.005 0.000 0.271 300 G C -0.084 174.814 174.900 -0.004 0.000 1.099 300 G CA 0.091 45.188 45.100 -0.005 0.000 0.919 300 G HN 0.672 nan 8.290 nan 0.000 0.496 301 V N 0.461 120.373 119.914 -0.003 0.000 2.529 301 V HA 0.271 4.394 4.120 0.005 0.000 0.292 301 V C 1.020 177.119 176.094 0.009 0.000 1.028 301 V CA 0.728 63.029 62.300 0.002 0.000 1.074 301 V CB 1.269 33.094 31.823 0.003 0.000 0.958 301 V HN 0.694 nan 8.190 nan 0.000 0.481 302 K N 6.268 126.676 120.400 0.013 0.000 2.234 302 K HA 0.525 4.848 4.320 0.005 0.000 0.282 302 K C -0.672 175.941 176.600 0.022 0.000 1.039 302 K CA -0.273 56.023 56.287 0.016 0.000 0.928 302 K CB 0.636 33.145 32.500 0.015 0.000 1.039 302 K HN 0.578 nan 8.250 nan 0.000 0.470 303 L N 2.777 124.013 121.223 0.021 0.000 2.387 303 L HA 0.479 4.822 4.340 0.005 0.000 0.266 303 L C 0.472 177.356 176.870 0.023 0.000 1.059 303 L CA -1.246 53.609 54.840 0.026 0.000 0.801 303 L CB 1.473 43.548 42.059 0.026 0.000 1.223 303 L HN 0.796 nan 8.230 nan 0.000 0.456 304 T N -2.917 111.652 114.554 0.025 0.000 2.847 304 T HA 0.266 4.619 4.350 0.005 0.000 0.279 304 T C -1.787 172.926 174.700 0.022 0.000 0.984 304 T CA -1.641 60.472 62.100 0.022 0.000 0.988 304 T CB 0.848 69.728 68.868 0.020 0.000 1.040 304 T HN 0.389 nan 8.240 nan 0.000 0.528 305 P HA -0.203 nan 4.420 nan 0.000 0.220 305 P C 1.185 178.500 177.300 0.025 0.000 1.155 305 P CA 1.370 64.482 63.100 0.020 0.000 0.880 305 P CB 0.021 31.732 31.700 0.017 0.000 0.790 306 K N -2.139 118.277 120.400 0.026 0.000 2.147 306 K HA 0.064 4.387 4.320 0.005 0.000 0.205 306 K C 1.681 178.305 176.600 0.039 0.000 1.049 306 K CA 1.496 57.803 56.287 0.033 0.000 0.936 306 K CB -0.759 31.760 32.500 0.032 0.000 0.722 306 K HN 0.337 nan 8.250 nan 0.000 0.446 307 G N -1.203 107.619 108.800 0.037 0.000 2.211 307 G HA2 -0.158 3.805 3.960 0.005 0.000 0.201 307 G HA3 -0.158 3.805 3.960 0.005 0.000 0.201 307 G C 0.373 175.301 174.900 0.047 0.000 0.997 307 G CA -0.336 44.789 45.100 0.042 0.000 0.652 307 G HN 0.549 nan 8.290 nan 0.000 0.500 308 G N 0.087 108.915 108.800 0.046 0.000 2.415 308 G HA2 0.601 4.564 3.960 0.005 0.000 0.269 308 G HA3 0.601 4.564 3.960 0.005 0.000 0.269 308 G C 0.538 175.463 174.900 0.043 0.000 1.209 308 G CA 0.203 45.332 45.100 0.049 0.000 0.835 308 G HN 0.971 nan 8.290 nan 0.000 0.534 309 V N 1.704 121.647 119.914 0.048 0.000 2.644 309 V HA -0.065 4.058 4.120 0.005 0.000 0.305 309 V C 0.948 177.068 176.094 0.044 0.000 1.053 309 V CA 0.465 62.792 62.300 0.046 0.000 1.186 309 V CB 0.718 32.574 31.823 0.055 0.000 0.895 309 V HN 0.819 nan 8.190 nan 0.000 0.490 310 Q N 3.204 123.028 119.800 0.039 0.000 2.304 310 Q HA 0.519 4.862 4.340 0.005 0.000 0.260 310 Q C -0.637 175.394 176.000 0.051 0.000 0.965 310 Q CA -0.327 55.499 55.803 0.038 0.000 0.898 310 Q CB 1.360 30.117 28.738 0.032 0.000 1.196 310 Q HN 0.802 nan 8.270 nan 0.000 0.402 311 V N 0.442 120.388 119.914 0.053 0.000 2.971 311 V HA 0.533 4.655 4.120 0.005 0.000 0.309 311 V C -0.933 175.204 176.094 0.071 0.000 1.130 311 V CA -1.185 61.161 62.300 0.076 0.000 0.964 311 V CB 1.913 33.788 31.823 0.086 0.000 1.029 311 V HN 0.883 nan 8.190 nan 0.000 0.427 312 D N 1.018 121.480 120.400 0.104 0.000 2.451 312 D HA 0.270 4.912 4.640 0.005 0.000 0.259 312 D C 0.895 177.252 176.300 0.095 0.000 1.201 312 D CA -0.462 53.606 54.000 0.115 0.000 1.028 312 D CB 0.501 41.406 40.800 0.174 0.000 1.095 312 D HN 0.651 nan 8.370 nan 0.000 0.539 313 E N -0.847 119.385 120.200 0.054 0.000 2.301 313 E HA -0.200 4.153 4.350 0.005 0.000 0.202 313 E C 0.803 177.209 176.600 -0.323 0.000 1.017 313 E CA 1.162 57.471 56.400 -0.152 0.000 0.831 313 E CB -0.339 29.180 29.700 -0.302 0.000 0.742 313 E HN 0.482 nan 8.360 nan 0.000 0.491 314 F N -0.653 119.324 119.950 0.044 0.000 2.639 314 F HA 0.184 4.715 4.527 0.005 0.000 0.302 314 F C 0.925 176.737 175.800 0.021 0.000 1.097 314 F CA -0.109 57.902 58.000 0.018 0.000 1.294 314 F CB 0.710 39.708 39.000 -0.003 0.000 1.027 314 F HN -0.248 nan 8.300 nan 0.000 0.550 315 S N -0.428 115.370 115.700 0.163 0.000 3.018 315 S HA -0.208 4.265 4.470 0.005 0.000 0.274 315 S C 0.558 175.294 174.600 0.228 0.000 1.300 315 S CA 0.245 58.538 58.200 0.155 0.000 1.179 315 S CB -1.170 62.097 63.200 0.113 0.000 1.427 315 S HN 0.423 nan 8.310 nan 0.000 0.668 316 R N 2.447 123.098 120.500 0.252 0.000 2.340 316 R HA 0.371 4.714 4.340 0.005 0.000 0.300 316 R C 1.010 177.415 176.300 0.176 0.000 1.069 316 R CA 0.546 56.820 56.100 0.289 0.000 0.984 316 R CB 0.600 31.058 30.300 0.262 0.000 1.003 316 R HN 0.505 nan 8.270 nan 0.000 0.459 317 T N -0.893 113.740 114.554 0.131 0.000 2.816 317 T HA 0.001 4.354 4.350 0.005 0.000 0.282 317 T C 1.449 176.174 174.700 0.042 0.000 0.993 317 T CA -0.783 61.356 62.100 0.065 0.000 0.994 317 T CB 0.727 69.609 68.868 0.025 0.000 1.025 317 T HN 0.700 nan 8.240 nan 0.000 0.529 318 N N 0.084 118.800 118.700 0.027 0.000 2.348 318 N HA -0.102 4.641 4.740 0.005 0.000 0.185 318 N C 0.228 175.737 175.510 -0.002 0.000 1.019 318 N CA 0.494 53.554 53.050 0.016 0.000 0.880 318 N CB -0.552 37.943 38.487 0.013 0.000 0.965 318 N HN 0.409 nan 8.380 nan 0.000 0.437 319 V N 3.024 122.927 119.914 -0.019 0.000 2.348 319 V HA 0.251 4.374 4.120 0.005 0.000 0.270 319 V C -2.130 173.919 176.094 -0.075 0.000 1.037 319 V CA -1.582 60.691 62.300 -0.045 0.000 0.872 319 V CB 1.006 32.796 31.823 -0.054 0.000 1.002 319 V HN 0.019 nan 8.190 nan 0.000 0.464 320 P HA 0.061 nan 4.420 nan 0.000 0.261 320 P C 0.397 177.608 177.300 -0.148 0.000 1.183 320 P CA 0.724 63.782 63.100 -0.070 0.000 0.761 320 P CB 0.012 31.684 31.700 -0.045 0.000 0.785 321 N N 0.310 118.872 118.700 -0.229 0.000 2.967 321 N HA -0.158 4.585 4.740 0.005 0.000 0.241 321 N C -0.593 174.476 175.510 -0.734 0.000 0.983 321 N CA 0.297 53.089 53.050 -0.431 0.000 0.918 321 N CB -1.655 36.676 38.487 -0.261 0.000 1.109 321 N HN 0.351 nan 8.380 nan 0.000 0.567 322 I N 0.693 120.877 120.570 -0.643 0.000 2.474 322 I HA 0.493 4.666 4.170 0.005 0.000 0.294 322 I C -0.347 175.458 176.117 -0.519 0.000 1.005 322 I CA -0.863 60.105 61.300 -0.552 0.000 1.113 322 I CB 0.873 38.747 38.000 -0.210 0.000 1.289 322 I HN -0.053 nan 8.210 nan 0.000 0.436 323 Y N 3.531 123.874 120.300 0.071 0.000 2.638 323 Y HA 0.877 5.430 4.550 0.005 0.000 0.339 323 Y C -0.260 175.682 175.900 0.071 0.000 1.084 323 Y CA -1.425 56.717 58.100 0.071 0.000 1.068 323 Y CB 1.685 40.189 38.460 0.074 0.000 1.294 323 Y HN 0.540 nan 8.280 nan 0.000 0.480 324 A N 1.505 124.475 122.820 0.250 0.000 2.429 324 A HA 0.791 5.114 4.320 0.005 0.000 0.289 324 A C -1.439 176.233 177.584 0.147 0.000 1.043 324 A CA -0.541 51.596 52.037 0.165 0.000 0.722 324 A CB 0.437 19.509 19.000 0.120 0.000 1.243 324 A HN 0.748 nan 8.150 nan 0.000 0.415 325 I N -0.148 120.502 120.570 0.133 0.000 2.957 325 I HA 1.013 5.186 4.170 0.005 0.000 0.310 325 I C 0.705 176.889 176.117 0.113 0.000 1.063 325 I CA 0.059 61.429 61.300 0.118 0.000 1.033 325 I CB 1.601 39.665 38.000 0.106 0.000 1.230 325 I HN 1.943 nan 8.210 nan 0.000 0.447 326 G N 2.150 111.018 108.800 0.113 0.000 2.508 326 G HA2 -0.208 3.755 3.960 0.005 0.000 0.220 326 G HA3 -0.208 3.755 3.960 0.005 0.000 0.220 326 G C 0.021 174.988 174.900 0.111 0.000 1.287 326 G CA 0.371 45.539 45.100 0.112 0.000 0.916 326 G HN 0.734 nan 8.290 nan 0.000 0.574 327 D N -0.235 120.235 120.400 0.117 0.000 2.218 327 D HA -0.014 4.629 4.640 0.005 0.000 0.204 327 D C 2.371 178.738 176.300 0.112 0.000 0.976 327 D CA 1.006 55.078 54.000 0.120 0.000 0.853 327 D CB -0.079 40.806 40.800 0.142 0.000 0.939 327 D HN 0.431 nan 8.370 nan 0.000 0.481 328 I N 0.907 121.543 120.570 0.109 0.000 2.423 328 I HA -0.272 3.901 4.170 0.005 0.000 0.254 328 I C 2.056 178.223 176.117 0.082 0.000 1.151 328 I CA 1.466 62.825 61.300 0.098 0.000 1.421 328 I CB -0.012 38.044 38.000 0.093 0.000 1.079 328 I HN 0.115 nan 8.210 nan 0.000 0.431 329 T N -2.912 111.689 114.554 0.079 0.000 3.043 329 T HA -0.104 4.249 4.350 0.005 0.000 0.263 329 T C 1.028 175.753 174.700 0.043 0.000 1.094 329 T CA 0.753 62.889 62.100 0.061 0.000 1.127 329 T CB -0.099 68.805 68.868 0.060 0.000 0.905 329 T HN 0.448 nan 8.240 nan 0.000 0.490 330 D N 0.199 120.631 120.400 0.052 0.000 2.809 330 D HA -0.144 4.499 4.640 0.005 0.000 0.234 330 D C 0.519 176.825 176.300 0.011 0.000 1.111 330 D CA 0.432 54.459 54.000 0.046 0.000 0.726 330 D CB -1.158 39.672 40.800 0.051 0.000 1.089 330 D HN 0.531 nan 8.370 nan 0.000 0.436 331 R N -0.584 119.909 120.500 -0.011 0.000 1.888 331 R HA 0.454 4.797 4.340 0.005 0.000 0.123 331 R C 0.432 176.728 176.300 -0.008 0.000 1.949 331 R CA -0.517 55.544 56.100 -0.065 0.000 1.713 331 R CB -0.151 30.008 30.300 -0.235 0.000 1.367 331 R HN 0.114 nan 8.270 nan 0.000 0.489 332 L N 3.422 124.658 121.223 0.021 0.000 2.369 332 L HA 0.245 4.588 4.340 0.005 0.000 0.279 332 L C 0.204 177.123 176.870 0.081 0.000 1.108 332 L CA 0.170 55.050 54.840 0.067 0.000 0.852 332 L CB 0.617 42.749 42.059 0.121 0.000 1.169 332 L HN 0.328 nan 8.230 nan 0.000 0.452 333 M N 6.627 126.271 119.600 0.074 0.000 2.974 333 M HA 0.343 4.826 4.480 0.005 0.000 0.301 333 M C -0.831 175.517 176.300 0.080 0.000 1.409 333 M CA 0.306 55.666 55.300 0.100 0.000 1.515 333 M CB -0.154 32.528 32.600 0.137 0.000 1.163 333 M HN 0.473 nan 8.290 nan 0.000 0.520 334 L N 0.335 121.603 121.223 0.075 0.000 2.431 334 L HA 0.355 4.698 4.340 0.005 0.000 0.266 334 L C 1.139 178.049 176.870 0.067 0.000 0.978 334 L CA -0.453 54.420 54.840 0.055 0.000 0.822 334 L CB 2.422 44.498 42.059 0.029 0.000 1.310 334 L HN 0.342 nan 8.230 nan 0.000 0.409 335 T N 1.456 116.050 114.554 0.066 0.000 2.684 335 T HA -0.076 4.277 4.350 0.005 0.000 0.267 335 T C -1.127 173.600 174.700 0.046 0.000 1.036 335 T CA 1.817 63.955 62.100 0.063 0.000 1.148 335 T CB -0.412 68.492 68.868 0.060 0.000 0.863 335 T HN 0.454 nan 8.240 nan 0.000 0.436 336 P HA 0.063 nan 4.420 nan 0.000 0.221 336 P C 1.517 178.824 177.300 0.012 0.000 1.150 336 P CA 0.371 63.483 63.100 0.019 0.000 0.800 336 P CB -0.075 31.634 31.700 0.015 0.000 0.787 337 V N 0.620 120.546 119.914 0.020 0.000 2.244 337 V HA -0.257 3.866 4.120 0.005 0.000 0.244 337 V C 2.496 178.608 176.094 0.029 0.000 1.042 337 V CA 2.303 64.610 62.300 0.012 0.000 1.006 337 V CB -1.718 30.137 31.823 0.053 0.000 0.641 337 V HN 0.087 nan 8.190 nan 0.000 0.446 338 A N 0.163 123.020 122.820 0.061 0.000 1.896 338 A HA -0.307 4.016 4.320 0.005 0.000 0.220 338 A C 2.153 179.767 177.584 0.050 0.000 1.206 338 A CA 2.653 54.731 52.037 0.069 0.000 0.647 338 A CB -0.842 18.208 19.000 0.083 0.000 0.828 338 A HN 0.543 nan 8.150 nan 0.000 0.455 339 I N -0.173 120.419 120.570 0.037 0.000 2.264 339 I HA -0.288 3.885 4.170 0.005 0.000 0.248 339 I C 2.544 178.670 176.117 0.014 0.000 1.111 339 I CA 1.564 62.878 61.300 0.024 0.000 1.382 339 I CB -0.470 37.536 38.000 0.010 0.000 1.060 339 I HN 0.511 nan 8.210 nan 0.000 0.418 340 N N 1.096 119.795 118.700 -0.002 0.000 2.135 340 N HA -0.190 4.553 4.740 0.005 0.000 0.186 340 N C 1.724 177.223 175.510 -0.019 0.000 1.027 340 N CA 1.437 54.474 53.050 -0.022 0.000 0.849 340 N CB 0.022 38.474 38.487 -0.058 0.000 1.002 340 N HN 0.406 nan 8.380 nan 0.000 0.425 341 E N -0.421 119.771 120.200 -0.014 0.000 2.130 341 E HA -0.149 4.204 4.350 0.005 0.000 0.196 341 E C 1.748 178.364 176.600 0.027 0.000 0.998 341 E CA 1.201 57.605 56.400 0.007 0.000 0.806 341 E CB -0.288 29.443 29.700 0.051 0.000 0.738 341 E HN 0.471 nan 8.360 nan 0.000 0.459 342 G N 0.146 108.971 108.800 0.042 0.000 2.623 342 G HA2 0.029 3.992 3.960 0.005 0.000 0.214 342 G HA3 0.029 3.992 3.960 0.005 0.000 0.214 342 G C 1.375 176.314 174.900 0.065 0.000 1.138 342 G CA 0.594 45.730 45.100 0.060 0.000 0.794 342 G HN 0.307 nan 8.290 nan 0.000 0.535 343 A N 0.260 123.112 122.820 0.054 0.000 2.055 343 A HA 0.678 5.000 4.320 0.005 0.000 0.205 343 A C 2.501 180.126 177.584 0.069 0.000 1.235 343 A CA 1.263 53.346 52.037 0.076 0.000 0.822 343 A CB -0.217 18.822 19.000 0.065 0.000 0.903 343 A HN 0.441 nan 8.150 nan 0.000 0.473 344 A N 0.079 122.919 122.820 0.034 0.000 1.930 344 A HA 0.037 4.360 4.320 0.005 0.000 0.217 344 A C 2.043 179.635 177.584 0.015 0.000 1.175 344 A CA 1.576 53.628 52.037 0.026 0.000 0.627 344 A CB -0.594 18.402 19.000 -0.006 0.000 0.815 344 A HN 0.641 nan 8.150 nan 0.000 0.443 345 L N 0.179 121.396 121.223 -0.010 0.000 1.944 345 L HA -0.168 4.175 4.340 0.005 0.000 0.218 345 L C 2.349 179.131 176.870 -0.146 0.000 1.075 345 L CA 2.395 57.178 54.840 -0.095 0.000 0.767 345 L CB -0.782 41.218 42.059 -0.097 0.000 0.890 345 L HN 0.151 nan 8.230 nan 0.000 0.434 346 V N 0.137 120.039 119.914 -0.020 0.000 2.439 346 V HA -0.360 3.763 4.120 0.005 0.000 0.253 346 V C 2.193 178.325 176.094 0.062 0.000 1.074 346 V CA 2.132 64.499 62.300 0.112 0.000 1.076 346 V CB -0.937 31.056 31.823 0.284 0.000 0.664 346 V HN 0.540 nan 8.190 nan 0.000 0.461 347 D N -0.753 119.688 120.400 0.068 0.000 2.234 347 D HA -0.062 4.581 4.640 0.005 0.000 0.205 347 D C 2.188 178.450 176.300 -0.064 0.000 0.962 347 D CA 1.286 55.318 54.000 0.053 0.000 0.855 347 D CB -0.119 40.752 40.800 0.120 0.000 0.951 347 D HN 0.401 nan 8.370 nan 0.000 0.500 348 T N -0.605 113.899 114.554 -0.085 0.000 3.100 348 T HA 0.064 4.417 4.350 0.005 0.000 0.253 348 T C 1.760 176.316 174.700 -0.240 0.000 1.118 348 T CA 0.261 62.302 62.100 -0.098 0.000 1.058 348 T CB 0.621 69.499 68.868 0.016 0.000 0.953 348 T HN -0.030 nan 8.240 nan 0.000 0.515 349 V N -0.710 118.965 119.914 -0.399 0.000 3.219 349 V HA 0.313 4.436 4.120 0.005 0.000 0.240 349 V C 0.122 175.724 176.094 -0.820 0.000 1.222 349 V CA 0.291 62.181 62.300 -0.683 0.000 1.181 349 V CB 0.154 31.344 31.823 -1.055 0.000 0.941 349 V HN 0.332 nan 8.190 nan 0.000 0.471 350 F N 1.412 121.128 119.950 -0.389 0.000 2.664 350 F HA 0.785 5.315 4.527 0.005 0.000 0.322 350 F C 0.671 175.997 175.800 -0.791 0.000 1.324 350 F CA -0.292 57.384 58.000 -0.541 0.000 1.154 350 F CB 0.860 39.500 39.000 -0.599 0.000 1.236 350 F HN 0.143 nan 8.300 nan 0.000 0.532 351 G N -0.243 108.363 108.800 -0.324 0.000 2.321 351 G HA2 0.030 3.993 3.960 0.005 0.000 0.296 351 G HA3 0.030 3.993 3.960 0.005 0.000 0.296 351 G C -0.014 174.830 174.900 -0.092 0.000 1.287 351 G CA -0.782 44.182 45.100 -0.226 0.000 0.846 351 G HN -0.048 nan 8.290 nan 0.000 0.508 352 N N 0.025 118.713 118.700 -0.020 0.000 2.051 352 N HA -0.119 4.624 4.740 0.005 0.000 0.199 352 N C 0.592 176.095 175.510 -0.012 0.000 1.045 352 N CA 1.319 54.369 53.050 0.001 0.000 0.884 352 N CB -0.330 38.178 38.487 0.034 0.000 1.082 352 N HN 0.482 nan 8.380 nan 0.000 0.495 353 K N 0.833 121.238 120.400 0.008 0.000 2.265 353 K HA 0.376 4.699 4.320 0.005 0.000 0.267 353 K C -2.514 174.103 176.600 0.027 0.000 0.994 353 K CA -1.692 54.607 56.287 0.020 0.000 0.860 353 K CB 1.782 34.306 32.500 0.040 0.000 1.099 353 K HN 0.050 nan 8.250 nan 0.000 0.448 354 P HA -0.107 nan 4.420 nan 0.000 0.261 354 P C -0.896 176.524 177.300 0.201 0.000 1.165 354 P CA 0.550 63.719 63.100 0.114 0.000 0.759 354 P CB 0.485 32.222 31.700 0.062 0.000 0.772 355 R N 3.059 123.695 120.500 0.228 0.000 2.514 355 R HA 0.252 4.594 4.340 0.005 0.000 0.296 355 R C -0.049 176.265 176.300 0.023 0.000 1.012 355 R CA -0.861 55.309 56.100 0.117 0.000 0.897 355 R CB 1.917 32.253 30.300 0.061 0.000 1.184 355 R HN 0.443 nan 8.270 nan 0.000 0.440 356 K N 1.791 122.107 120.400 -0.140 0.000 2.265 356 K HA 0.309 4.632 4.320 0.005 0.000 0.267 356 K C -0.508 175.963 176.600 -0.214 0.000 0.994 356 K CA -0.660 55.410 56.287 -0.363 0.000 0.860 356 K CB 1.734 33.819 32.500 -0.692 0.000 1.099 356 K HN 0.198 nan 8.250 nan 0.000 0.448 357 T N 2.813 117.246 114.554 -0.202 0.000 2.905 357 T HA -0.089 4.264 4.350 0.005 0.000 0.299 357 T C -0.255 174.262 174.700 -0.305 0.000 1.024 357 T CA 0.485 62.438 62.100 -0.245 0.000 1.151 357 T CB 0.163 68.855 68.868 -0.293 0.000 0.987 357 T HN 0.561 nan 8.240 nan 0.000 0.535 358 D N 1.472 121.716 120.400 -0.259 0.000 2.359 358 D HA 0.075 4.718 4.640 0.005 0.000 0.230 358 D C 0.869 177.039 176.300 -0.216 0.000 1.118 358 D CA -0.396 53.500 54.000 -0.174 0.000 0.844 358 D CB 0.477 41.223 40.800 -0.090 0.000 1.059 358 D HN 0.550 nan 8.370 nan 0.000 0.493 359 H N 2.024 121.075 119.070 -0.032 0.000 2.548 359 H HA 0.053 4.612 4.556 0.005 0.000 0.265 359 H C 0.585 175.903 175.328 -0.016 0.000 0.969 359 H CA 0.501 56.535 56.048 -0.022 0.000 1.155 359 H CB 0.416 30.165 29.762 -0.023 0.000 1.394 359 H HN 0.442 nan 8.280 nan 0.000 0.570 360 T N -1.538 113.060 114.554 0.073 0.000 2.874 360 T HA 0.294 4.646 4.350 0.005 0.000 0.281 360 T C 0.583 175.298 174.700 0.025 0.000 0.994 360 T CA -0.809 61.321 62.100 0.050 0.000 1.015 360 T CB 1.616 70.511 68.868 0.046 0.000 1.028 360 T HN 0.289 nan 8.240 nan 0.000 0.523 361 R N -0.849 119.665 120.500 0.023 0.000 3.416 361 R HA -0.089 4.254 4.340 0.005 0.000 0.263 361 R C -0.815 175.488 176.300 0.004 0.000 1.053 361 R CA 0.233 56.340 56.100 0.012 0.000 0.705 361 R CB -2.458 27.850 30.300 0.013 0.000 1.124 361 R HN 0.530 nan 8.270 nan 0.000 0.444 362 V N 0.956 120.873 119.914 0.005 0.000 2.350 362 V HA 0.528 4.651 4.120 0.005 0.000 0.276 362 V C 0.945 177.039 176.094 0.001 0.000 1.028 362 V CA -0.289 62.012 62.300 0.001 0.000 0.860 362 V CB 1.581 33.407 31.823 0.005 0.000 0.990 362 V HN 0.411 nan 8.190 nan 0.000 0.453 363 A N 4.759 127.582 122.820 0.004 0.000 2.440 363 A HA 0.690 5.013 4.320 0.005 0.000 0.251 363 A C 0.518 178.110 177.584 0.014 0.000 1.089 363 A CA 0.431 52.474 52.037 0.009 0.000 0.779 363 A CB 0.370 19.378 19.000 0.013 0.000 1.022 363 A HN 1.222 nan 8.150 nan 0.000 0.492 364 S N 0.535 116.248 115.700 0.021 0.000 2.671 364 S HA 0.884 5.357 4.470 0.005 0.000 0.277 364 S C -0.640 173.980 174.600 0.033 0.000 1.165 364 S CA -0.102 58.113 58.200 0.024 0.000 0.822 364 S CB 1.411 64.610 63.200 -0.002 0.000 1.150 364 S HN 2.309 nan 8.310 nan 0.000 0.479 365 A N 0.352 123.184 122.820 0.021 0.000 2.498 365 A HA 0.818 5.140 4.320 0.005 0.000 0.298 365 A C -1.347 176.203 177.584 -0.057 0.000 1.075 365 A CA -0.760 51.233 52.037 -0.073 0.000 0.714 365 A CB 1.736 20.608 19.000 -0.213 0.000 1.299 365 A HN 1.246 nan 8.150 nan 0.000 0.407 366 V N 1.025 120.838 119.914 -0.169 0.000 2.448 366 V HA 0.364 4.487 4.120 0.005 0.000 0.295 366 V C -0.875 175.110 176.094 -0.182 0.000 1.025 366 V CA -0.074 62.178 62.300 -0.080 0.000 0.859 366 V CB 1.119 32.801 31.823 -0.235 0.000 0.988 366 V HN 0.751 nan 8.190 nan 0.000 0.431 367 F N 3.347 123.304 119.950 0.012 0.000 2.752 367 F HA 0.228 4.759 4.527 0.007 0.000 0.332 367 F C 1.436 177.204 175.800 -0.054 0.000 1.188 367 F CA -0.277 57.708 58.000 -0.026 0.000 1.296 367 F CB 0.174 39.160 39.000 -0.024 0.000 1.526 367 F HN 0.587 nan 8.300 nan 0.000 0.576 368 S N 0.092 115.778 115.700 -0.023 0.000 2.655 368 S HA 0.553 5.026 4.470 0.005 0.000 0.265 368 S C -0.130 174.442 174.600 -0.046 0.000 1.240 368 S CA -0.765 57.409 58.200 -0.043 0.000 0.986 368 S CB 1.436 64.578 63.200 -0.097 0.000 0.985 368 S HN 0.261 nan 8.310 nan 0.000 0.562 369 I N 2.504 123.049 120.570 -0.043 0.000 2.388 369 I HA 0.341 4.514 4.170 0.005 0.000 0.281 369 I C -2.328 173.765 176.117 -0.040 0.000 1.046 369 I CA -1.983 59.293 61.300 -0.041 0.000 1.187 369 I CB 1.152 39.135 38.000 -0.029 0.000 1.351 369 I HN 0.503 nan 8.210 nan 0.000 0.472 370 P HA 0.475 nan 4.420 nan 0.000 0.283 370 P C -2.801 174.424 177.300 -0.125 0.000 1.271 370 P CA -2.122 60.929 63.100 -0.082 0.000 0.841 370 P CB 0.809 32.456 31.700 -0.087 0.000 1.122 371 P HA 0.363 nan 4.420 nan 0.000 0.279 371 P C -0.556 176.582 177.300 -0.271 0.000 1.252 371 P CA -0.240 62.710 63.100 -0.250 0.000 0.811 371 P CB 0.937 32.429 31.700 -0.346 0.000 1.035 372 I N 0.633 121.023 120.570 -0.300 0.000 2.460 372 I HA 0.601 4.774 4.170 0.005 0.000 0.298 372 I C 0.843 176.833 176.117 -0.211 0.000 0.989 372 I CA -0.358 60.798 61.300 -0.240 0.000 1.173 372 I CB 1.902 39.754 38.000 -0.247 0.000 1.338 372 I HN 0.375 nan 8.210 nan 0.000 0.456 373 G N 2.310 111.038 108.800 -0.120 0.000 2.617 373 G HA2 0.650 4.613 3.960 0.005 0.000 0.306 373 G HA3 0.650 4.613 3.960 0.005 0.000 0.306 373 G C -1.253 173.664 174.900 0.028 0.000 1.360 373 G CA -0.349 44.716 45.100 -0.059 0.000 0.983 373 G HN 0.492 nan 8.290 nan 0.000 0.496 374 T N -0.911 113.682 114.554 0.065 0.000 2.889 374 T HA 0.572 4.925 4.350 0.005 0.000 0.315 374 T C -1.734 172.990 174.700 0.041 0.000 1.291 374 T CA -0.401 61.772 62.100 0.121 0.000 1.028 374 T CB 1.613 70.651 68.868 0.285 0.000 1.235 374 T HN 1.248 nan 8.240 nan 0.000 0.491 375 C N 3.029 122.314 119.300 -0.025 0.000 3.018 375 C HA 0.713 5.176 4.460 0.005 0.000 0.413 375 C C 0.486 175.421 174.990 -0.092 0.000 1.015 375 C CA 1.003 59.991 59.018 -0.049 0.000 1.233 375 C CB -0.321 27.389 27.740 -0.051 0.000 1.630 375 C HN 1.745 nan 8.230 nan 0.000 0.532 376 G N 4.591 113.382 108.800 -0.015 0.000 2.512 376 G HA2 -0.033 3.929 3.960 0.005 0.000 0.210 376 G HA3 -0.033 3.929 3.960 0.005 0.000 0.210 376 G C -1.098 173.850 174.900 0.080 0.000 1.295 376 G CA -0.311 44.790 45.100 0.001 0.000 0.934 376 G HN 1.109 nan 8.290 nan 0.000 0.554 377 L N 1.169 122.448 121.223 0.093 0.000 2.375 377 L HA 0.625 4.967 4.340 0.005 0.000 0.271 377 L C 1.358 178.376 176.870 0.247 0.000 1.107 377 L CA -0.875 54.043 54.840 0.129 0.000 0.806 377 L CB 1.132 43.252 42.059 0.102 0.000 1.146 377 L HN 0.717 nan 8.230 nan 0.000 0.447 378 I N -1.335 119.284 120.570 0.082 0.000 2.764 378 I HA 0.153 4.326 4.170 0.005 0.000 0.294 378 I C 1.340 177.449 176.117 -0.014 0.000 1.045 378 I CA -0.563 60.699 61.300 -0.063 0.000 1.340 378 I CB 0.752 38.629 38.000 -0.206 0.000 1.436 378 I HN 0.842 nan 8.210 nan 0.000 0.567 379 E N 3.068 123.248 120.200 -0.033 0.000 2.058 379 E HA -0.265 4.088 4.350 0.005 0.000 0.194 379 E C 1.367 177.798 176.600 -0.283 0.000 0.997 379 E CA 1.606 57.952 56.400 -0.091 0.000 0.801 379 E CB -0.426 29.295 29.700 0.035 0.000 0.746 379 E HN 0.827 nan 8.360 nan 0.000 0.450 380 E N 1.467 121.538 120.200 -0.215 0.000 2.085 380 E HA -0.184 4.169 4.350 0.005 0.000 0.194 380 E C 2.432 178.945 176.600 -0.146 0.000 0.994 380 E CA 1.650 57.921 56.400 -0.215 0.000 0.801 380 E CB -0.599 29.052 29.700 -0.082 0.000 0.743 380 E HN 0.311 nan 8.360 nan 0.000 0.453 381 V N 1.996 121.860 119.914 -0.083 0.000 2.358 381 V HA -0.156 3.967 4.120 0.005 0.000 0.246 381 V C 2.659 178.753 176.094 -0.001 0.000 1.047 381 V CA 1.735 64.014 62.300 -0.035 0.000 1.035 381 V CB -0.795 31.019 31.823 -0.014 0.000 0.658 381 V HN 0.403 nan 8.190 nan 0.000 0.452 382 A N 0.088 122.918 122.820 0.016 0.000 2.015 382 A HA 0.048 4.371 4.320 0.005 0.000 0.219 382 A C 2.268 179.916 177.584 0.107 0.000 1.163 382 A CA 1.515 53.633 52.037 0.135 0.000 0.646 382 A CB -0.533 18.536 19.000 0.116 0.000 0.806 382 A HN 0.562 nan 8.150 nan 0.000 0.448 383 A N -0.770 121.995 122.820 -0.091 0.000 2.209 383 A HA 0.030 4.353 4.320 0.005 0.000 0.212 383 A C 1.825 179.413 177.584 0.006 0.000 1.158 383 A CA 1.280 53.265 52.037 -0.086 0.000 0.742 383 A CB -0.232 18.538 19.000 -0.383 0.000 0.790 383 A HN 0.496 nan 8.150 nan 0.000 0.472 384 K N -1.101 119.297 120.400 -0.004 0.000 2.353 384 K HA 0.144 4.467 4.320 0.005 0.000 0.195 384 K C 0.924 177.498 176.600 -0.043 0.000 1.031 384 K CA 0.408 56.688 56.287 -0.012 0.000 1.079 384 K CB 0.403 32.889 32.500 -0.023 0.000 0.857 384 K HN 0.517 nan 8.250 nan 0.000 0.535 385 E N -0.908 119.256 120.200 -0.060 0.000 2.474 385 E HA 0.153 4.505 4.350 0.005 0.000 0.215 385 E C -0.488 175.820 176.600 -0.486 0.000 0.867 385 E CA 0.077 56.305 56.400 -0.287 0.000 1.135 385 E CB 0.677 30.145 29.700 -0.387 0.000 1.147 385 E HN -0.036 nan 8.360 nan 0.000 0.534 386 F N -0.028 119.939 119.950 0.028 0.000 2.611 386 F HA 0.292 4.822 4.527 0.004 0.000 0.324 386 F C 1.256 177.095 175.800 0.065 0.000 1.061 386 F CA -0.777 57.252 58.000 0.049 0.000 0.954 386 F CB 1.688 40.724 39.000 0.059 0.000 1.301 386 F HN -0.221 nan 8.300 nan 0.000 0.482 387 E N 0.398 120.766 120.200 0.281 0.000 2.201 387 E HA 0.137 4.490 4.350 0.005 0.000 0.193 387 E C -0.386 176.335 176.600 0.202 0.000 0.957 387 E CA 0.444 56.958 56.400 0.189 0.000 0.858 387 E CB 0.408 30.196 29.700 0.146 0.000 0.816 387 E HN 0.433 nan 8.360 nan 0.000 0.475 388 K N 1.495 122.037 120.400 0.236 0.000 2.449 388 K HA 0.361 4.684 4.320 0.005 0.000 0.257 388 K C -1.375 175.395 176.600 0.283 0.000 0.989 388 K CA -0.496 55.942 56.287 0.251 0.000 0.916 388 K CB 2.595 35.250 32.500 0.258 0.000 1.136 388 K HN -0.100 nan 8.250 nan 0.000 0.439 389 V N 2.149 122.233 119.914 0.284 0.000 2.435 389 V HA 0.582 4.705 4.120 0.005 0.000 0.290 389 V C -0.252 175.962 176.094 0.201 0.000 1.030 389 V CA -0.703 61.734 62.300 0.229 0.000 0.881 389 V CB 1.540 33.493 31.823 0.218 0.000 0.983 389 V HN 0.874 nan 8.190 nan 0.000 0.445 390 A N 4.468 127.330 122.820 0.070 0.000 2.355 390 A HA 0.881 5.203 4.320 0.005 0.000 0.324 390 A C -0.985 176.423 177.584 -0.294 0.000 1.117 390 A CA -0.578 51.295 52.037 -0.274 0.000 0.785 390 A CB 1.847 20.623 19.000 -0.373 0.000 1.254 390 A HN 0.637 nan 8.150 nan 0.000 0.453 391 V N 2.497 122.049 119.914 -0.604 0.000 2.378 391 V HA 0.306 4.428 4.120 0.005 0.000 0.288 391 V C -1.326 174.349 176.094 -0.698 0.000 1.016 391 V CA -0.296 61.675 62.300 -0.549 0.000 0.840 391 V CB 0.472 31.826 31.823 -0.781 0.000 0.994 391 V HN 0.746 nan 8.190 nan 0.000 0.431 392 Y N 5.023 125.164 120.300 -0.264 0.000 2.326 392 Y HA 0.686 5.239 4.550 0.005 0.000 0.337 392 Y C 0.223 176.053 175.900 -0.116 0.000 1.023 392 Y CA -0.282 57.708 58.100 -0.183 0.000 1.143 392 Y CB 1.674 40.064 38.460 -0.116 0.000 1.183 392 Y HN 0.608 nan 8.280 nan 0.000 0.485 393 M N 2.874 122.496 119.600 0.038 0.000 2.457 393 M HA 0.631 5.114 4.480 0.005 0.000 0.300 393 M C -1.360 175.014 176.300 0.124 0.000 1.141 393 M CA -0.299 55.040 55.300 0.066 0.000 0.901 393 M CB 1.831 34.454 32.600 0.037 0.000 1.687 393 M HN 0.521 nan 8.290 nan 0.000 0.449 394 S N 1.738 117.543 115.700 0.175 0.000 2.668 394 S HA 0.584 5.057 4.470 0.005 0.000 0.277 394 S C -1.496 173.280 174.600 0.293 0.000 1.170 394 S CA -0.479 57.873 58.200 0.253 0.000 0.994 394 S CB 1.608 64.993 63.200 0.307 0.000 1.051 394 S HN 0.698 nan 8.310 nan 0.000 0.484 395 S N 5.008 120.871 115.700 0.271 0.000 2.359 395 S HA 0.442 4.915 4.470 0.005 0.000 0.148 395 S C -0.489 174.199 174.600 0.146 0.000 1.610 395 S CA -0.758 57.526 58.200 0.141 0.000 1.274 395 S CB -0.702 62.544 63.200 0.076 0.000 1.380 395 S HN 0.628 nan 8.310 nan 0.000 0.380 396 F N 0.753 120.780 119.950 0.129 0.000 2.370 396 F HA 0.743 5.272 4.527 0.004 0.000 0.319 396 F C 0.358 176.234 175.800 0.127 0.000 1.129 396 F CA -0.819 57.245 58.000 0.107 0.000 1.109 396 F CB -0.224 38.831 39.000 0.092 0.000 1.262 396 F HN 0.056 nan 8.300 nan 0.000 0.534 397 T N 3.283 117.900 114.554 0.106 0.000 2.753 397 T HA 0.379 4.731 4.350 0.005 0.000 0.297 397 T C -2.483 172.354 174.700 0.229 0.000 0.981 397 T CA -1.141 60.990 62.100 0.051 0.000 0.956 397 T CB 0.770 69.676 68.868 0.063 0.000 0.936 397 T HN 0.372 nan 8.240 nan 0.000 0.463 398 P HA 0.169 nan 4.420 nan 0.000 0.269 398 P C 0.977 178.420 177.300 0.239 0.000 1.215 398 P CA -0.491 62.846 63.100 0.395 0.000 0.780 398 P CB 0.689 32.589 31.700 0.334 0.000 0.898 399 L N 2.280 123.611 121.223 0.180 0.000 2.013 399 L HA -0.228 4.115 4.340 0.005 0.000 0.212 399 L C 2.422 179.340 176.870 0.080 0.000 1.073 399 L CA 2.160 57.063 54.840 0.105 0.000 0.753 399 L CB -0.859 41.243 42.059 0.072 0.000 0.890 399 L HN 0.474 nan 8.230 nan 0.000 0.432 400 M N -2.521 117.109 119.600 0.051 0.000 2.346 400 M HA -0.221 4.262 4.480 0.005 0.000 0.263 400 M C 1.679 177.986 176.300 0.011 0.000 1.064 400 M CA 1.841 57.182 55.300 0.068 0.000 1.083 400 M CB -0.602 31.986 32.600 -0.021 0.000 1.399 400 M HN 0.175 nan 8.290 nan 0.000 0.435 401 H N 0.212 119.356 119.070 0.124 0.000 2.562 401 H HA 0.189 4.749 4.556 0.006 0.000 0.267 401 H C 1.333 176.663 175.328 0.004 0.000 0.959 401 H CA 0.574 56.651 56.048 0.049 0.000 1.204 401 H CB -0.214 29.538 29.762 -0.017 0.000 1.430 401 H HN 0.499 nan 8.280 nan 0.000 0.545 402 N N 1.047 119.816 118.700 0.114 0.000 2.025 402 N HA -0.113 4.630 4.740 0.005 0.000 0.194 402 N C 1.902 177.405 175.510 -0.011 0.000 1.044 402 N CA 0.876 53.954 53.050 0.047 0.000 0.851 402 N CB -0.362 38.148 38.487 0.039 0.000 1.036 402 N HN 0.192 nan 8.380 nan 0.000 0.422 403 I N 0.862 121.388 120.570 -0.073 0.000 2.361 403 I HA -0.204 3.969 4.170 0.005 0.000 0.251 403 I C 2.260 178.233 176.117 -0.240 0.000 1.133 403 I CA 0.915 62.066 61.300 -0.249 0.000 1.413 403 I CB -0.500 37.191 38.000 -0.515 0.000 1.073 403 I HN 0.183 nan 8.210 nan 0.000 0.424 404 S N -0.249 115.439 115.700 -0.020 0.000 2.428 404 S HA 0.098 4.571 4.470 0.005 0.000 0.230 404 S C 1.937 176.605 174.600 0.114 0.000 1.014 404 S CA 0.868 59.171 58.200 0.170 0.000 0.957 404 S CB -0.186 63.258 63.200 0.405 0.000 0.784 404 S HN 0.586 nan 8.310 nan 0.000 0.499 405 G N 0.353 109.189 108.800 0.059 0.000 2.284 405 G HA2 -0.223 3.740 3.960 0.005 0.000 0.216 405 G HA3 -0.223 3.740 3.960 0.005 0.000 0.216 405 G C 0.503 175.407 174.900 0.007 0.000 1.009 405 G CA 0.070 45.197 45.100 0.044 0.000 0.625 405 G HN 0.707 nan 8.290 nan 0.000 0.501 406 S N 2.249 117.912 115.700 -0.062 0.000 4.069 406 S HA 0.246 4.718 4.470 0.005 0.000 0.192 406 S C 1.600 175.934 174.600 -0.444 0.000 1.441 406 S CA 0.421 58.358 58.200 -0.437 0.000 0.994 406 S CB 0.327 63.145 63.200 -0.636 0.000 1.456 406 S HN 0.611 nan 8.310 nan 0.000 0.458 407 K N 0.803 121.104 120.400 -0.166 0.000 2.360 407 K HA -0.178 4.145 4.320 0.005 0.000 0.201 407 K C 1.236 177.786 176.600 -0.082 0.000 1.046 407 K CA 1.215 57.462 56.287 -0.066 0.000 0.940 407 K CB -0.473 32.039 32.500 0.021 0.000 0.748 407 K HN 0.831 nan 8.250 nan 0.000 0.465 408 Y N 0.477 120.754 120.300 -0.038 0.000 2.578 408 Y HA 0.189 4.738 4.550 -0.002 0.000 0.297 408 Y C 0.490 176.330 175.900 -0.100 0.000 1.176 408 Y CA -0.273 57.792 58.100 -0.057 0.000 1.315 408 Y CB -0.165 38.262 38.460 -0.056 0.000 1.031 408 Y HN -0.231 nan 8.280 nan 0.000 0.524 409 K N 2.596 122.738 120.400 -0.429 0.000 2.758 409 K HA 0.103 4.425 4.320 0.005 0.000 0.250 409 K C -0.255 176.228 176.600 -0.195 0.000 1.268 409 K CA -0.206 55.842 56.287 -0.399 0.000 1.228 409 K CB 0.084 32.059 32.500 -0.876 0.000 1.715 409 K HN 0.181 nan 8.250 nan 0.000 0.334 410 K N 1.183 121.515 120.400 -0.113 0.000 2.451 410 K HA -0.034 4.289 4.320 0.005 0.000 0.280 410 K C -0.064 176.426 176.600 -0.183 0.000 1.020 410 K CA 0.155 56.361 56.287 -0.134 0.000 1.008 410 K CB 0.330 32.776 32.500 -0.089 0.000 0.917 410 K HN 0.186 nan 8.250 nan 0.000 0.478 411 F N 3.243 122.914 119.950 -0.465 0.000 2.420 411 F HA 0.140 4.669 4.527 0.003 0.000 0.352 411 F C -0.244 175.343 175.800 -0.355 0.000 1.108 411 F CA -0.549 57.186 58.000 -0.441 0.000 1.162 411 F CB 0.799 39.438 39.000 -0.601 0.000 1.118 411 F HN 0.089 nan 8.300 nan 0.000 0.510 412 V N 5.665 125.232 119.914 -0.579 0.000 2.459 412 V HA 0.776 4.899 4.120 0.005 0.000 0.295 412 V C -0.417 175.567 176.094 -0.183 0.000 1.029 412 V CA -0.705 61.458 62.300 -0.228 0.000 0.874 412 V CB 1.284 33.001 31.823 -0.176 0.000 0.985 412 V HN 0.933 nan 8.190 nan 0.000 0.438 413 A N 5.093 128.002 122.820 0.147 0.000 2.353 413 A HA 0.837 5.160 4.320 0.005 0.000 0.299 413 A C -0.660 177.012 177.584 0.147 0.000 1.089 413 A CA -0.710 51.460 52.037 0.222 0.000 0.736 413 A CB 1.191 20.461 19.000 0.450 0.000 1.195 413 A HN 0.747 nan 8.150 nan 0.000 0.447 414 K N 2.262 122.722 120.400 0.099 0.000 2.507 414 K HA 0.592 4.915 4.320 0.005 0.000 0.251 414 K C -1.539 175.082 176.600 0.034 0.000 0.943 414 K CA -0.293 56.046 56.287 0.087 0.000 0.794 414 K CB 2.191 34.765 32.500 0.122 0.000 1.188 414 K HN 0.686 nan 8.250 nan 0.000 0.428 415 I N 3.026 123.612 120.570 0.027 0.000 2.377 415 I HA 0.266 4.439 4.170 0.005 0.000 0.293 415 I C -0.388 175.753 176.117 0.041 0.000 0.987 415 I CA -1.135 60.139 61.300 -0.043 0.000 1.185 415 I CB 1.881 39.794 38.000 -0.145 0.000 1.341 415 I HN 0.159 nan 8.210 nan 0.000 0.455 416 V N 5.189 125.103 119.914 0.000 0.000 2.407 416 V HA 0.410 4.533 4.120 0.005 0.000 0.278 416 V C 0.399 176.493 176.094 -0.000 0.000 1.037 416 V CA -0.374 61.942 62.300 0.027 0.000 0.900 416 V CB 1.342 33.203 31.823 0.063 0.000 0.983 416 V HN 0.883 nan 8.190 nan 0.000 0.459 417 T N 0.996 115.575 114.554 0.043 0.000 2.942 417 T HA 0.446 4.799 4.350 0.005 0.000 0.289 417 T C -0.282 174.393 174.700 -0.042 0.000 1.044 417 T CA -0.892 61.221 62.100 0.022 0.000 1.023 417 T CB 1.671 70.638 68.868 0.165 0.000 1.123 417 T HN 0.433 nan 8.240 nan 0.000 0.512 418 N N -0.065 118.548 118.700 -0.144 0.000 2.437 418 N HA 0.150 4.893 4.740 0.005 0.000 0.243 418 N C 0.410 175.932 175.510 0.019 0.000 1.041 418 N CA -0.274 52.665 53.050 -0.185 0.000 0.940 418 N CB 0.505 38.732 38.487 -0.434 0.000 1.133 418 N HN 0.893 nan 8.380 nan 0.000 0.506 419 H N 1.925 121.028 119.070 0.056 0.000 2.495 419 H HA 0.136 4.696 4.556 0.006 0.000 0.287 419 H C 1.324 176.719 175.328 0.112 0.000 1.033 419 H CA 1.449 57.574 56.048 0.129 0.000 1.307 419 H CB 0.581 30.474 29.762 0.220 0.000 1.401 419 H HN 0.495 nan 8.280 nan 0.000 0.555 420 S N -0.102 115.663 115.700 0.109 0.000 2.382 420 S HA -0.139 4.334 4.470 0.005 0.000 0.228 420 S C 1.263 175.862 174.600 -0.002 0.000 1.027 420 S CA 1.594 59.834 58.200 0.066 0.000 0.991 420 S CB -0.055 63.211 63.200 0.111 0.000 0.823 420 S HN 0.854 nan 8.310 nan 0.000 0.469 421 D N -2.095 118.296 120.400 -0.016 0.000 2.498 421 D HA 0.271 4.913 4.640 0.005 0.000 0.223 421 D C 1.117 177.391 176.300 -0.044 0.000 1.125 421 D CA 0.789 54.775 54.000 -0.024 0.000 0.835 421 D CB -0.404 40.395 40.800 -0.003 0.000 1.086 421 D HN 0.338 nan 8.370 nan 0.000 0.510 422 G N 0.148 108.916 108.800 -0.053 0.000 2.176 422 G HA2 -0.269 3.694 3.960 0.005 0.000 0.253 422 G HA3 -0.269 3.694 3.960 0.005 0.000 0.253 422 G C 0.361 175.244 174.900 -0.030 0.000 0.979 422 G CA 0.269 45.350 45.100 -0.032 0.000 0.641 422 G HN 0.431 nan 8.290 nan 0.000 0.530 423 T N 1.208 115.731 114.554 -0.051 0.000 2.866 423 T HA 0.346 4.699 4.350 0.005 0.000 0.293 423 T C 0.878 175.527 174.700 -0.085 0.000 1.005 423 T CA 0.255 62.318 62.100 -0.062 0.000 1.162 423 T CB 1.864 70.678 68.868 -0.089 0.000 0.968 423 T HN 0.495 nan 8.240 nan 0.000 0.530 424 V N 5.633 125.514 119.914 -0.056 0.000 2.530 424 V HA 0.152 4.275 4.120 0.005 0.000 0.282 424 V C 1.099 177.133 176.094 -0.101 0.000 1.048 424 V CA 0.051 62.295 62.300 -0.094 0.000 0.997 424 V CB 0.890 32.641 31.823 -0.120 0.000 0.987 424 V HN 0.813 nan 8.190 nan 0.000 0.477 425 L N 3.848 124.998 121.223 -0.121 0.000 2.672 425 L HA 0.553 4.896 4.340 0.005 0.000 0.236 425 L C 0.938 177.765 176.870 -0.070 0.000 1.092 425 L CA 0.459 55.243 54.840 -0.094 0.000 0.887 425 L CB 0.425 42.410 42.059 -0.124 0.000 1.168 425 L HN 0.771 nan 8.230 nan 0.000 0.502 426 G N -0.016 108.709 108.800 -0.125 0.000 2.752 426 G HA2 0.535 4.498 3.960 0.005 0.000 0.298 426 G HA3 0.535 4.498 3.960 0.005 0.000 0.298 426 G C -1.810 172.815 174.900 -0.458 0.000 1.434 426 G CA -0.288 44.670 45.100 -0.236 0.000 1.004 426 G HN -0.279 nan 8.290 nan 0.000 0.560 427 V N 3.693 123.200 119.914 -0.679 0.000 2.482 427 V HA 0.542 4.665 4.120 0.005 0.000 0.295 427 V C -0.994 174.721 176.094 -0.632 0.000 1.026 427 V CA -0.919 61.063 62.300 -0.531 0.000 0.856 427 V CB 1.502 33.147 31.823 -0.297 0.000 1.001 427 V HN 0.789 nan 8.190 nan 0.000 0.424 428 H N 5.596 124.656 119.070 -0.016 0.000 2.547 428 H HA 0.679 5.238 4.556 0.005 0.000 0.342 428 H C -0.989 174.317 175.328 -0.036 0.000 1.048 428 H CA -0.540 55.504 56.048 -0.007 0.000 1.204 428 H CB 2.421 32.190 29.762 0.012 0.000 1.493 428 H HN 0.437 nan 8.280 nan 0.000 0.511 429 L N 3.554 124.794 121.223 0.028 0.000 2.381 429 L HA 0.408 4.751 4.340 0.005 0.000 0.268 429 L C -0.846 175.861 176.870 -0.271 0.000 0.997 429 L CA -0.986 53.773 54.840 -0.136 0.000 0.818 429 L CB 2.521 44.549 42.059 -0.050 0.000 1.310 429 L HN 0.232 nan 8.230 nan 0.000 0.416 430 L N 1.999 122.895 121.223 -0.545 0.000 2.381 430 L HA 1.018 5.361 4.340 0.005 0.000 0.268 430 L C -0.203 176.163 176.870 -0.841 0.000 0.997 430 L CA 0.195 54.719 54.840 -0.525 0.000 0.818 430 L CB 2.016 43.853 42.059 -0.369 0.000 1.310 430 L HN 0.717 nan 8.230 nan 0.000 0.416 431 G N 2.420 110.961 108.800 -0.432 0.000 2.362 431 G HA2 0.024 3.987 3.960 0.005 0.000 0.656 431 G HA3 0.024 3.987 3.960 0.005 0.000 0.656 431 G C -1.669 173.267 174.900 0.061 0.000 1.376 431 G CA -0.855 44.142 45.100 -0.171 0.000 0.971 431 G HN 0.682 nan 8.290 nan 0.000 0.636 432 D N 0.338 120.838 120.400 0.167 0.000 2.533 432 D HA 0.406 5.049 4.640 0.005 0.000 0.236 432 D C 1.530 177.943 176.300 0.189 0.000 1.137 432 D CA 2.288 56.372 54.000 0.140 0.000 0.867 432 D CB 0.871 41.764 40.800 0.156 0.000 1.170 432 D HN 1.968 nan 8.370 nan 0.000 0.474 433 G N 1.626 110.492 108.800 0.110 0.000 2.213 433 G HA2 -0.341 3.622 3.960 0.005 0.000 0.236 433 G HA3 -0.341 3.622 3.960 0.005 0.000 0.236 433 G C 1.218 176.177 174.900 0.100 0.000 0.991 433 G CA 0.759 45.926 45.100 0.112 0.000 0.629 433 G HN 0.707 nan 8.290 nan 0.000 0.517 434 A N 1.261 124.124 122.820 0.073 0.000 1.908 434 A HA 0.170 4.493 4.320 0.005 0.000 0.218 434 A C 0.582 178.145 177.584 -0.035 0.000 1.181 434 A CA 2.626 54.681 52.037 0.030 0.000 0.627 434 A CB -1.084 17.856 19.000 -0.100 0.000 0.818 434 A HN 0.472 nan 8.150 nan 0.000 0.445 435 P HA -0.086 nan 4.420 nan 0.000 0.221 435 P C 1.199 178.502 177.300 0.005 0.000 1.150 435 P CA 0.936 63.951 63.100 -0.141 0.000 0.800 435 P CB 0.066 31.535 31.700 -0.385 0.000 0.787 436 E N -0.536 119.687 120.200 0.039 0.000 2.112 436 E HA -0.025 4.328 4.350 0.005 0.000 0.190 436 E C 2.050 178.685 176.600 0.059 0.000 0.979 436 E CA 0.820 57.259 56.400 0.065 0.000 0.814 436 E CB -0.558 29.184 29.700 0.071 0.000 0.762 436 E HN 0.340 nan 8.360 nan 0.000 0.460 437 I N 0.613 121.225 120.570 0.069 0.000 2.394 437 I HA -0.211 3.961 4.170 0.005 0.000 0.251 437 I C 2.353 178.514 176.117 0.073 0.000 1.136 437 I CA 0.517 61.867 61.300 0.084 0.000 1.425 437 I CB -0.098 37.980 38.000 0.131 0.000 1.079 437 I HN 0.016 nan 8.210 nan 0.000 0.425 438 I N 0.727 121.331 120.570 0.056 0.000 2.676 438 I HA -0.240 3.933 4.170 0.005 0.000 0.259 438 I C 2.391 178.533 176.117 0.042 0.000 1.194 438 I CA 1.208 62.533 61.300 0.043 0.000 1.473 438 I CB -0.273 37.738 38.000 0.019 0.000 1.096 438 I HN 0.170 nan 8.210 nan 0.000 0.443 439 Q N 1.205 121.031 119.800 0.042 0.000 2.030 439 Q HA -0.180 4.163 4.340 0.005 0.000 0.204 439 Q C 2.207 178.228 176.000 0.035 0.000 0.986 439 Q CA 2.615 58.440 55.803 0.036 0.000 0.843 439 Q CB -0.604 28.156 28.738 0.037 0.000 0.904 439 Q HN 0.523 nan 8.270 nan 0.000 0.420 440 A N -0.647 122.196 122.820 0.039 0.000 2.067 440 A HA -0.055 4.268 4.320 0.005 0.000 0.219 440 A C 2.251 179.868 177.584 0.054 0.000 1.158 440 A CA 1.219 53.276 52.037 0.034 0.000 0.661 440 A CB -0.584 18.431 19.000 0.024 0.000 0.801 440 A HN 0.283 nan 8.150 nan 0.000 0.452 441 V N -0.080 119.884 119.914 0.084 0.000 2.392 441 V HA -0.219 3.904 4.120 0.005 0.000 0.249 441 V C 2.768 178.911 176.094 0.082 0.000 1.059 441 V CA 1.898 64.274 62.300 0.126 0.000 1.051 441 V CB -1.251 30.628 31.823 0.094 0.000 0.658 441 V HN 0.617 nan 8.190 nan 0.000 0.455 442 G N -0.002 108.824 108.800 0.044 0.000 2.459 442 G HA2 -0.236 3.727 3.960 0.005 0.000 0.217 442 G HA3 -0.236 3.727 3.960 0.005 0.000 0.217 442 G C 1.664 176.579 174.900 0.025 0.000 1.183 442 G CA 1.374 46.490 45.100 0.026 0.000 0.776 442 G HN 0.390 nan 8.290 nan 0.000 0.552 443 V N 0.861 120.788 119.914 0.021 0.000 2.252 443 V HA -0.294 3.829 4.120 0.005 0.000 0.249 443 V C 3.107 179.208 176.094 0.011 0.000 1.056 443 V CA 1.928 64.234 62.300 0.009 0.000 1.022 443 V CB -1.234 30.588 31.823 -0.001 0.000 0.641 443 V HN 0.535 nan 8.190 nan 0.000 0.445 444 C N -0.295 119.021 119.300 0.026 0.000 2.375 444 C HA -0.215 4.248 4.460 0.005 0.000 0.274 444 C C 2.523 177.549 174.990 0.060 0.000 1.190 444 C CA 1.013 60.053 59.018 0.036 0.000 1.775 444 C CB -1.351 26.473 27.740 0.141 0.000 2.067 444 C HN 0.508 nan 8.230 nan 0.000 0.463 445 L N 0.387 121.652 121.223 0.070 0.000 2.551 445 L HA 0.018 4.361 4.340 0.005 0.000 0.228 445 L C 2.421 179.307 176.870 0.026 0.000 1.153 445 L CA 1.340 56.209 54.840 0.048 0.000 0.851 445 L CB -0.905 41.171 42.059 0.029 0.000 0.959 445 L HN 0.318 nan 8.230 nan 0.000 0.451 446 R N -1.182 119.329 120.500 0.018 0.000 2.223 446 R HA 0.125 4.468 4.340 0.005 0.000 0.198 446 R C 1.364 177.666 176.300 0.003 0.000 0.984 446 R CA 0.498 56.602 56.100 0.007 0.000 1.018 446 R CB 0.208 30.509 30.300 0.001 0.000 0.945 446 R HN 0.288 nan 8.270 nan 0.000 0.479 447 L N 0.250 121.473 121.223 -0.000 0.000 2.728 447 L HA 0.241 4.584 4.340 0.005 0.000 0.238 447 L C -0.073 176.790 176.870 -0.011 0.000 1.143 447 L CA -0.106 54.726 54.840 -0.013 0.000 0.937 447 L CB 0.199 42.239 42.059 -0.031 0.000 1.225 447 L HN 0.306 nan 8.230 nan 0.000 0.507 448 N N 1.245 119.948 118.700 0.005 0.000 2.862 448 N HA -0.130 4.613 4.740 0.005 0.000 0.246 448 N C 0.130 175.646 175.510 0.011 0.000 1.101 448 N CA 0.366 53.420 53.050 0.008 0.000 0.679 448 N CB -0.181 38.306 38.487 -0.000 0.000 0.986 448 N HN 0.352 nan 8.380 nan 0.000 0.557 449 A N 1.148 123.997 122.820 0.048 0.000 2.477 449 A HA 0.372 4.695 4.320 0.005 0.000 0.246 449 A C 0.485 178.133 177.584 0.108 0.000 1.078 449 A CA 0.459 52.551 52.037 0.091 0.000 0.770 449 A CB 0.589 19.751 19.000 0.270 0.000 1.011 449 A HN 0.343 nan 8.150 nan 0.000 0.494 450 K N 1.352 121.791 120.400 0.066 0.000 2.118 450 K HA 0.384 4.707 4.320 0.005 0.000 0.254 450 K C 1.064 177.714 176.600 0.083 0.000 0.961 450 K CA -0.592 55.712 56.287 0.029 0.000 0.876 450 K CB 1.294 33.770 32.500 -0.040 0.000 1.077 450 K HN 0.576 nan 8.250 nan 0.000 0.440 451 I N 1.882 122.458 120.570 0.010 0.000 2.315 451 I HA -0.311 3.862 4.170 0.005 0.000 0.251 451 I C 1.559 177.631 176.117 -0.076 0.000 1.125 451 I CA 1.979 63.256 61.300 -0.038 0.000 1.392 451 I CB -0.229 37.666 38.000 -0.175 0.000 1.065 451 I HN 0.748 nan 8.210 nan 0.000 0.424 452 S N -0.993 114.536 115.700 -0.285 0.000 2.436 452 S HA -0.121 4.352 4.470 0.005 0.000 0.228 452 S C 1.793 176.062 174.600 -0.552 0.000 1.014 452 S CA 0.876 58.552 58.200 -0.874 0.000 0.950 452 S CB -0.647 62.150 63.200 -0.672 0.000 0.784 452 S HN 0.484 nan 8.310 nan 0.000 0.504 453 D N 0.798 121.040 120.400 -0.264 0.000 2.263 453 D HA 0.008 4.651 4.640 0.005 0.000 0.208 453 D C 1.219 177.314 176.300 -0.341 0.000 0.971 453 D CA 0.891 54.730 54.000 -0.269 0.000 0.867 453 D CB -0.218 40.444 40.800 -0.231 0.000 0.929 453 D HN 0.485 nan 8.370 nan 0.000 0.492 454 F N 0.036 119.862 119.950 -0.206 0.000 2.147 454 F HA -0.104 4.428 4.527 0.007 0.000 0.291 454 F C 2.410 178.164 175.800 -0.077 0.000 1.093 454 F CA 0.578 58.506 58.000 -0.119 0.000 1.263 454 F CB -0.852 38.098 39.000 -0.083 0.000 1.036 454 F HN -0.000 nan 8.300 nan 0.000 0.481 455 Y N -0.402 119.941 120.300 0.071 0.000 2.274 455 Y HA -0.129 4.424 4.550 0.006 0.000 0.290 455 Y C 1.826 177.717 175.900 -0.015 0.000 1.145 455 Y CA 1.051 59.155 58.100 0.007 0.000 1.203 455 Y CB -1.510 36.933 38.460 -0.028 0.000 0.984 455 Y HN -0.046 nan 8.280 nan 0.000 0.533 456 N N 0.186 118.803 118.700 -0.138 0.000 2.381 456 N HA -0.061 4.682 4.740 0.005 0.000 0.182 456 N C 0.028 175.495 175.510 -0.071 0.000 1.025 456 N CA 1.202 54.191 53.050 -0.103 0.000 0.888 456 N CB -0.448 37.920 38.487 -0.199 0.000 0.965 456 N HN 0.367 nan 8.380 nan 0.000 0.438 457 T N 1.739 116.242 114.554 -0.085 0.000 2.884 457 T HA 0.294 4.647 4.350 0.005 0.000 0.298 457 T C 0.857 175.540 174.700 -0.027 0.000 0.998 457 T CA -0.343 61.711 62.100 -0.077 0.000 1.124 457 T CB 1.234 70.026 68.868 -0.126 0.000 0.931 457 T HN -0.031 nan 8.240 nan 0.000 0.531 458 I N 2.530 123.084 120.570 -0.027 0.000 2.441 458 I HA 0.303 4.476 4.170 0.005 0.000 0.287 458 I C 1.363 177.476 176.117 -0.008 0.000 1.049 458 I CA -0.380 60.912 61.300 -0.014 0.000 1.381 458 I CB 0.622 38.611 38.000 -0.018 0.000 1.409 458 I HN 0.676 nan 8.210 nan 0.000 0.523 459 G N 5.344 114.143 108.800 -0.002 0.000 2.503 459 G HA2 0.437 4.400 3.960 0.005 0.000 0.257 459 G HA3 0.437 4.400 3.960 0.005 0.000 0.257 459 G C -0.346 174.568 174.900 0.022 0.000 1.214 459 G CA -0.423 44.683 45.100 0.010 0.000 0.839 459 G HN 0.430 nan 8.290 nan 0.000 0.559 460 V N 1.048 120.982 119.914 0.033 0.000 2.407 460 V HA 0.399 4.521 4.120 0.005 0.000 0.278 460 V C -0.217 175.930 176.094 0.088 0.000 1.037 460 V CA -0.751 61.576 62.300 0.045 0.000 0.900 460 V CB 0.916 32.751 31.823 0.020 0.000 0.983 460 V HN 0.851 nan 8.190 nan 0.000 0.459 461 H N 5.453 124.504 119.070 -0.032 0.000 2.667 461 H HA 0.778 5.336 4.556 0.004 0.000 0.353 461 H C -2.740 172.569 175.328 -0.031 0.000 1.072 461 H CA -1.701 54.324 56.048 -0.039 0.000 1.214 461 H CB 2.272 32.011 29.762 -0.039 0.000 1.600 461 H HN 0.625 nan 8.280 nan 0.000 0.527 462 P HA 0.402 nan 4.420 nan 0.000 0.303 462 P C -1.389 175.823 177.300 -0.147 0.000 1.350 462 P CA -0.658 62.195 63.100 -0.412 0.000 0.880 462 P CB 1.841 33.179 31.700 -0.602 0.000 1.018 463 T N -2.198 112.313 114.554 -0.073 0.000 2.843 463 T HA 0.385 4.738 4.350 0.005 0.000 0.302 463 T C 0.687 175.328 174.700 -0.098 0.000 1.232 463 T CA -0.511 61.549 62.100 -0.067 0.000 1.009 463 T CB 1.121 69.966 68.868 -0.038 0.000 1.254 463 T HN 0.015 nan 8.240 nan 0.000 0.504 464 S N 0.584 116.179 115.700 -0.175 0.000 2.345 464 S HA 0.072 4.545 4.470 0.005 0.000 0.219 464 S C 2.619 177.026 174.600 -0.321 0.000 1.031 464 S CA 1.046 58.999 58.200 -0.411 0.000 0.984 464 S CB -1.005 61.654 63.200 -0.901 0.000 0.874 464 S HN 1.021 nan 8.310 nan 0.000 0.451 465 A N 2.444 125.163 122.820 -0.168 0.000 1.969 465 A HA -0.328 3.994 4.320 0.005 0.000 0.223 465 A C 1.952 179.541 177.584 0.007 0.000 1.218 465 A CA 2.281 54.307 52.037 -0.019 0.000 0.667 465 A CB -1.072 17.943 19.000 0.024 0.000 0.826 465 A HN 0.818 nan 8.150 nan 0.000 0.472 466 E N -0.909 119.282 120.200 -0.016 0.000 2.401 466 E HA -0.227 4.126 4.350 0.005 0.000 0.199 466 E C 1.569 178.176 176.600 0.012 0.000 1.023 466 E CA 1.284 57.690 56.400 0.009 0.000 0.859 466 E CB -0.199 29.508 29.700 0.011 0.000 0.780 466 E HN 0.614 nan 8.360 nan 0.000 0.523 467 E N 1.313 121.515 120.200 0.004 0.000 2.106 467 E HA -0.047 4.306 4.350 0.005 0.000 0.192 467 E C 1.947 178.601 176.600 0.090 0.000 0.984 467 E CA 0.696 57.122 56.400 0.043 0.000 0.806 467 E CB -0.206 29.566 29.700 0.121 0.000 0.750 467 E HN 0.354 nan 8.360 nan 0.000 0.458 468 L N -0.631 120.657 121.223 0.109 0.000 2.349 468 L HA -0.195 4.148 4.340 0.005 0.000 0.220 468 L C 1.218 178.181 176.870 0.155 0.000 1.130 468 L CA 0.575 55.481 54.840 0.110 0.000 0.791 468 L CB -0.121 42.025 42.059 0.145 0.000 0.918 468 L HN 0.279 nan 8.230 nan 0.000 0.444 469 C N -1.157 118.222 119.300 0.132 0.000 3.000 469 C HA 0.160 4.623 4.460 0.005 0.000 0.286 469 C C 1.569 176.622 174.990 0.106 0.000 1.343 469 C CA 0.080 59.184 59.018 0.143 0.000 1.742 469 C CB -0.630 27.170 27.740 0.100 0.000 2.200 469 C HN 0.548 nan 8.230 nan 0.000 0.621 470 S N -1.056 114.687 115.700 0.073 0.000 2.977 470 S HA 0.465 4.938 4.470 0.005 0.000 0.250 470 S C -0.440 174.167 174.600 0.012 0.000 1.005 470 S CA -0.278 57.941 58.200 0.032 0.000 1.081 470 S CB -0.316 62.878 63.200 -0.011 0.000 1.018 470 S HN 0.409 nan 8.310 nan 0.000 0.539 471 M N 2.726 122.338 119.600 0.019 0.000 2.125 471 M HA 0.465 4.948 4.480 0.005 0.000 0.321 471 M C 0.773 176.988 176.300 -0.142 0.000 0.983 471 M CA -0.335 54.962 55.300 -0.006 0.000 0.934 471 M CB 1.922 34.552 32.600 0.051 0.000 1.542 471 M HN 0.458 nan 8.290 nan 0.000 0.424 472 R N -0.107 120.275 120.500 -0.196 0.000 2.369 472 R HA 0.295 4.637 4.340 0.005 0.000 0.210 472 R C -0.438 175.883 176.300 0.036 0.000 0.881 472 R CA -0.038 55.775 56.100 -0.477 0.000 1.031 472 R CB 0.378 30.048 30.300 -1.049 0.000 1.184 472 R HN 0.397 nan 8.270 nan 0.000 0.581 473 T N 3.358 118.030 114.554 0.197 0.000 2.770 473 T HA 0.429 4.782 4.350 0.005 0.000 0.283 473 T C -2.676 172.028 174.700 0.007 0.000 0.988 473 T CA -1.832 60.370 62.100 0.169 0.000 0.957 473 T CB 2.111 71.008 68.868 0.049 0.000 0.930 473 T HN -0.058 nan 8.240 nan 0.000 0.443 474 P HA 0.252 nan 4.420 nan 0.000 0.269 474 P C 0.378 177.382 177.300 -0.494 0.000 1.215 474 P CA -0.277 62.236 63.100 -0.978 0.000 0.780 474 P CB 0.562 31.433 31.700 -1.383 0.000 0.898 475 S N 0.136 115.527 115.700 -0.516 0.000 2.458 475 S HA 0.120 4.593 4.470 0.005 0.000 0.223 475 S C 0.129 174.694 174.600 -0.058 0.000 1.019 475 S CA 0.646 58.724 58.200 -0.203 0.000 0.937 475 S CB -0.528 62.596 63.200 -0.126 0.000 0.788 475 S HN 0.694 nan 8.310 nan 0.000 0.511 476 Y N -2.472 117.626 120.300 -0.337 0.000 2.952 476 Y HA 0.671 5.225 4.550 0.006 0.000 0.346 476 Y C -1.653 173.960 175.900 -0.477 0.000 1.388 476 Y CA -2.107 55.848 58.100 -0.242 0.000 1.097 476 Y CB 0.520 38.882 38.460 -0.164 0.000 1.732 476 Y HN -0.091 nan 8.280 nan 0.000 0.431 477 Y N -1.103 119.199 120.300 0.004 0.000 2.644 477 Y HA 0.657 5.210 4.550 0.004 0.000 0.338 477 Y C -1.642 174.187 175.900 -0.117 0.000 1.119 477 Y CA -1.425 56.636 58.100 -0.066 0.000 1.060 477 Y CB 2.356 40.745 38.460 -0.118 0.000 1.294 477 Y HN 0.568 nan 8.280 nan 0.000 0.472 478 Y N 0.520 120.955 120.300 0.226 0.000 2.326 478 Y HA 0.550 5.103 4.550 0.005 0.000 0.329 478 Y C -0.777 175.209 175.900 0.143 0.000 0.973 478 Y CA -1.069 57.132 58.100 0.168 0.000 1.162 478 Y CB 1.719 40.264 38.460 0.142 0.000 1.147 478 Y HN 0.174 nan 8.280 nan 0.000 0.456 479 V N 5.072 125.112 119.914 0.209 0.000 2.364 479 V HA 0.190 4.312 4.120 0.005 0.000 0.272 479 V C 0.174 176.351 176.094 0.138 0.000 1.036 479 V CA -1.112 61.271 62.300 0.137 0.000 0.880 479 V CB 1.031 32.884 31.823 0.049 0.000 0.991 479 V HN 0.621 nan 8.190 nan 0.000 0.460 480 K N 4.584 125.066 120.400 0.136 0.000 3.540 480 K HA -0.249 4.074 4.320 0.005 0.000 0.274 480 K C 1.052 177.717 176.600 0.108 0.000 0.890 480 K CA 1.256 57.608 56.287 0.108 0.000 0.701 480 K CB -1.400 31.145 32.500 0.074 0.000 1.523 480 K HN 1.500 nan 8.250 nan 0.000 0.450 481 G N -0.521 108.366 108.800 0.144 0.000 2.659 481 G HA2 -0.349 3.614 3.960 0.005 0.000 0.212 481 G HA3 -0.349 3.614 3.960 0.005 0.000 0.212 481 G C -0.272 174.764 174.900 0.226 0.000 1.226 481 G CA 0.295 45.482 45.100 0.145 0.000 0.739 481 G HN 0.642 nan 8.290 nan 0.000 0.528 482 E N 1.511 121.817 120.200 0.177 0.000 2.227 482 E HA 0.626 4.979 4.350 0.005 0.000 0.282 482 E C 0.058 176.714 176.600 0.092 0.000 1.015 482 E CA -0.652 55.834 56.400 0.143 0.000 0.823 482 E CB 1.564 31.303 29.700 0.065 0.000 1.081 482 E HN 0.502 nan 8.360 nan 0.000 0.396 483 K N 5.054 125.435 120.400 -0.032 0.000 2.412 483 K HA 0.128 4.451 4.320 0.005 0.000 0.281 483 K C -0.227 176.253 176.600 -0.200 0.000 1.027 483 K CA 0.117 56.165 56.287 -0.398 0.000 0.989 483 K CB 0.361 32.547 32.500 -0.523 0.000 0.935 483 K HN 0.785 nan 8.250 nan 0.000 0.475 484 M N 1.272 120.785 119.600 -0.145 0.000 3.331 484 M HA 0.310 4.793 4.480 0.005 0.000 0.281 484 M C -1.584 174.746 176.300 0.050 0.000 1.338 484 M CA -0.790 54.474 55.300 -0.060 0.000 0.827 484 M CB 1.729 34.303 32.600 -0.044 0.000 1.674 484 M HN 0.448 nan 8.290 nan 0.000 0.477 485 E N 1.414 121.644 120.200 0.050 0.000 3.312 485 E HA 0.333 4.686 4.350 0.005 0.000 0.215 485 E C -0.753 175.855 176.600 0.014 0.000 1.160 485 E CA -0.702 55.778 56.400 0.134 0.000 1.267 485 E CB 0.941 30.704 29.700 0.105 0.000 1.361 485 E HN 0.314 nan 8.360 nan 0.000 0.433 486 K N 0.000 120.328 120.400 -0.120 0.000 2.780 486 K HA 0.000 4.323 4.320 0.005 0.000 0.191 486 K CA 0.000 56.132 56.287 -0.259 0.000 0.838 486 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543