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 2fp0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASLSRFRGC LAGALLGDCV GSFYEAHDTV DLTSVLRHVQ SLEPDPXXXX DATA SEQUENCE XXXXEALYYT DDTAMARALV QSLLAKEAFD EVDMAHRFAQ EYKKDPDRGY DATA SEQUENCE GAGVVTVFKK LLNPKCRDVF EPARAQFNGK GSYGNGGAMR VAGISLAYSS DATA SEQUENCE VQDVQKFARL SAQLTHASSL GYNGAILQAL AVHLALQGES SSEHFLKQLL DATA SEQUENCE GHMEDLEGDA QSVLDARELG MEERPYSSRL KKIGELLDQA SVTREEVVSE DATA SEQUENCE LGNGIAAFES VPTAIYCFLR CMEPDPEIPS AFNSLQRTLI YSISLGGDTD DATA SEQUENCE TIATMAGAIA GAYYGMDQVP ESWQQSCEGY EETDILAQSL HRVFQKS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 A N 1.413 124.222 122.820 -0.017 0.000 2.282 2 A HA 0.731 5.050 4.320 -0.001 0.000 0.319 2 A C 0.858 178.426 177.584 -0.025 0.000 1.121 2 A CA -0.078 51.946 52.037 -0.022 0.000 0.836 2 A CB 0.948 19.924 19.000 -0.040 0.000 1.146 2 A HN 1.289 nan 8.150 nan 0.000 0.494 3 S N 0.648 116.334 115.700 -0.024 0.000 2.428 3 S HA -0.136 4.334 4.470 -0.001 0.000 0.230 3 S C 1.680 176.163 174.600 -0.195 0.000 1.014 3 S CA 1.250 59.444 58.200 -0.009 0.000 0.957 3 S CB -0.574 62.649 63.200 0.037 0.000 0.784 3 S HN 0.863 nan 8.310 nan 0.000 0.499 4 L N 2.317 123.241 121.223 -0.499 0.000 2.083 4 L HA 0.001 4.341 4.340 -0.001 0.000 0.209 4 L C 2.569 179.347 176.870 -0.153 0.000 1.083 4 L CA 2.009 56.466 54.840 -0.639 0.000 0.752 4 L CB -1.258 40.326 42.059 -0.791 0.000 0.899 4 L HN 0.412 nan 8.230 nan 0.000 0.433 5 S N -0.661 114.987 115.700 -0.087 0.000 2.383 5 S HA -0.220 4.249 4.470 -0.001 0.000 0.229 5 S C 2.166 176.815 174.600 0.081 0.000 1.030 5 S CA 1.457 59.659 58.200 0.003 0.000 1.002 5 S CB -0.251 62.946 63.200 -0.004 0.000 0.829 5 S HN 0.586 nan 8.310 nan 0.000 0.467 6 R N -0.939 119.640 120.500 0.133 0.000 2.115 6 R HA 0.022 4.362 4.340 -0.001 0.000 0.226 6 R C 1.950 178.426 176.300 0.293 0.000 1.100 6 R CA 1.295 57.516 56.100 0.202 0.000 0.980 6 R CB -0.401 30.034 30.300 0.225 0.000 0.875 6 R HN 0.412 nan 8.270 nan 0.000 0.445 7 F N 1.113 121.080 119.950 0.028 0.000 2.084 7 F HA -0.080 4.447 4.527 -0.001 0.000 0.296 7 F C 2.449 178.276 175.800 0.044 0.000 1.111 7 F CA 1.186 59.217 58.000 0.051 0.000 1.224 7 F CB -0.566 38.476 39.000 0.071 0.000 0.991 7 F HN -0.137 nan 8.300 nan 0.000 0.471 8 R N -0.263 120.373 120.500 0.227 0.000 2.091 8 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 8 R C 2.520 178.890 176.300 0.117 0.000 1.136 8 R CA 1.284 57.468 56.100 0.139 0.000 0.959 8 R CB -1.176 29.181 30.300 0.095 0.000 0.856 8 R HN 0.403 nan 8.270 nan 0.000 0.437 9 G N 0.351 109.220 108.800 0.115 0.000 2.402 9 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.216 9 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.216 9 G C 1.583 176.543 174.900 0.101 0.000 1.162 9 G CA 0.765 45.929 45.100 0.108 0.000 0.777 9 G HN 0.439 nan 8.290 nan 0.000 0.539 10 C N 0.525 119.875 119.300 0.084 0.000 2.367 10 C HA -0.065 4.395 4.460 -0.001 0.000 0.276 10 C C 2.921 177.939 174.990 0.046 0.000 1.195 10 C CA 1.312 60.355 59.018 0.043 0.000 1.756 10 C CB -1.128 26.600 27.740 -0.020 0.000 2.046 10 C HN 0.407 nan 8.230 nan 0.000 0.453 11 L N 0.936 122.190 121.223 0.050 0.000 2.093 11 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 11 L C 3.038 179.951 176.870 0.073 0.000 1.085 11 L CA 1.552 56.423 54.840 0.053 0.000 0.755 11 L CB -0.974 41.119 42.059 0.055 0.000 0.904 11 L HN 0.502 nan 8.230 nan 0.000 0.435 12 A N 0.604 123.479 122.820 0.093 0.000 1.933 12 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 12 A C 2.406 180.061 177.584 0.118 0.000 1.175 12 A CA 1.734 53.838 52.037 0.112 0.000 0.628 12 A CB -1.127 17.943 19.000 0.116 0.000 0.814 12 A HN 0.434 nan 8.150 nan 0.000 0.444 13 G N -0.482 108.386 108.800 0.113 0.000 2.421 13 G HA2 0.013 3.972 3.960 -0.001 0.000 0.216 13 G HA3 0.013 3.972 3.960 -0.001 0.000 0.216 13 G C 1.787 176.753 174.900 0.110 0.000 1.171 13 G CA 1.447 46.621 45.100 0.124 0.000 0.775 13 G HN 0.806 nan 8.290 nan 0.000 0.543 14 A N 0.479 123.349 122.820 0.083 0.000 1.917 14 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 14 A C 2.391 180.022 177.584 0.079 0.000 1.182 14 A CA 1.899 53.978 52.037 0.070 0.000 0.633 14 A CB -0.478 18.550 19.000 0.047 0.000 0.819 14 A HN 0.518 nan 8.150 nan 0.000 0.448 15 L N -0.680 120.592 121.223 0.082 0.000 2.072 15 L HA -0.021 4.318 4.340 -0.001 0.000 0.205 15 L C 2.286 179.226 176.870 0.117 0.000 1.079 15 L CA 1.499 56.393 54.840 0.089 0.000 0.752 15 L CB -0.379 41.732 42.059 0.087 0.000 0.906 15 L HN 0.382 nan 8.230 nan 0.000 0.436 16 L N -0.454 120.846 121.223 0.128 0.000 2.012 16 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 16 L C 2.533 179.470 176.870 0.113 0.000 1.073 16 L CA 1.505 56.425 54.840 0.133 0.000 0.748 16 L CB -1.345 40.836 42.059 0.203 0.000 0.891 16 L HN 0.476 nan 8.230 nan 0.000 0.431 17 G N -0.657 108.214 108.800 0.118 0.000 2.446 17 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.217 17 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.217 17 G C 1.252 176.213 174.900 0.102 0.000 1.168 17 G CA 1.077 46.239 45.100 0.105 0.000 0.771 17 G HN 0.353 nan 8.290 nan 0.000 0.551 18 D N 0.068 120.532 120.400 0.106 0.000 2.087 18 D HA -0.116 4.523 4.640 -0.001 0.000 0.192 18 D C 2.582 178.963 176.300 0.135 0.000 0.993 18 D CA 1.313 55.383 54.000 0.117 0.000 0.828 18 D CB -0.788 40.089 40.800 0.128 0.000 0.968 18 D HN 0.252 nan 8.370 nan 0.000 0.448 19 C N -0.354 119.030 119.300 0.140 0.000 2.432 19 C HA -0.058 4.401 4.460 -0.001 0.000 0.277 19 C C 2.976 178.037 174.990 0.118 0.000 1.249 19 C CA 0.688 59.786 59.018 0.135 0.000 1.725 19 C CB -0.839 26.969 27.740 0.112 0.000 2.028 19 C HN 0.248 nan 8.230 nan 0.000 0.477 20 V N 0.913 120.878 119.914 0.085 0.000 2.331 20 V HA 0.022 4.142 4.120 -0.001 0.000 0.242 20 V C 2.690 178.925 176.094 0.235 0.000 1.034 20 V CA 2.241 64.593 62.300 0.087 0.000 1.027 20 V CB -1.568 30.205 31.823 -0.083 0.000 0.667 20 V HN 0.591 nan 8.190 nan 0.000 0.457 21 G N -0.411 108.498 108.800 0.183 0.000 2.448 21 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 21 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 21 G C 1.760 176.789 174.900 0.217 0.000 1.127 21 G CA 1.160 46.389 45.100 0.214 0.000 0.766 21 G HN 0.491 nan 8.290 nan 0.000 0.552 22 S N 0.001 115.803 115.700 0.171 0.000 2.440 22 S HA -0.102 4.368 4.470 -0.001 0.000 0.238 22 S C 1.752 176.409 174.600 0.095 0.000 1.010 22 S CA 0.710 58.985 58.200 0.124 0.000 0.972 22 S CB -0.306 62.966 63.200 0.120 0.000 0.774 22 S HN 0.461 nan 8.310 nan 0.000 0.501 23 F N 0.874 120.781 119.950 -0.072 0.000 2.293 23 F HA -0.055 4.471 4.527 -0.001 0.000 0.300 23 F C 1.180 176.629 175.800 -0.584 0.000 1.086 23 F CA 1.070 58.882 58.000 -0.312 0.000 1.375 23 F CB -0.078 38.662 39.000 -0.434 0.000 1.045 23 F HN 0.215 nan 8.300 nan 0.000 0.516 24 Y N -0.636 119.533 120.300 -0.218 0.000 2.458 24 Y HA 0.149 4.699 4.550 -0.001 0.000 0.256 24 Y C 2.013 177.750 175.900 -0.273 0.000 1.159 24 Y CA -0.059 57.665 58.100 -0.628 0.000 1.261 24 Y CB -0.650 37.584 38.460 -0.377 0.000 1.119 24 Y HN 0.107 nan 8.280 nan 0.000 0.524 25 E N 0.996 121.185 120.200 -0.018 0.000 2.085 25 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 25 E C 1.918 178.555 176.600 0.061 0.000 0.994 25 E CA 1.198 57.619 56.400 0.035 0.000 0.801 25 E CB 0.031 29.746 29.700 0.025 0.000 0.743 25 E HN 0.456 nan 8.360 nan 0.000 0.453 26 A N 0.065 122.940 122.820 0.092 0.000 2.275 26 A HA 0.056 4.376 4.320 -0.001 0.000 0.212 26 A C 0.180 177.841 177.584 0.129 0.000 1.201 26 A CA -0.180 51.907 52.037 0.084 0.000 0.843 26 A CB -0.189 18.823 19.000 0.020 0.000 0.873 26 A HN 0.238 nan 8.150 nan 0.000 0.492 27 H N 0.019 119.070 119.070 -0.032 0.000 2.629 27 H HA 0.050 4.606 4.556 -0.001 0.000 0.357 27 H C 0.093 175.426 175.328 0.008 0.000 1.121 27 H CA -0.682 55.361 56.048 -0.009 0.000 1.406 27 H CB 1.010 30.802 29.762 0.051 0.000 1.456 27 H HN 0.286 nan 8.280 nan 0.000 0.579 28 D N 1.122 121.575 120.400 0.089 0.000 2.049 28 D HA -0.094 4.545 4.640 -0.001 0.000 0.233 28 D C 1.070 177.414 176.300 0.073 0.000 0.994 28 D CA 1.196 55.230 54.000 0.056 0.000 0.925 28 D CB -0.306 40.508 40.800 0.023 0.000 1.146 28 D HN 0.629 nan 8.370 nan 0.000 0.472 29 T N -0.985 113.607 114.554 0.064 0.000 2.868 29 T HA 0.412 4.762 4.350 -0.001 0.000 0.292 29 T C 0.188 174.954 174.700 0.110 0.000 1.028 29 T CA -0.857 61.279 62.100 0.060 0.000 1.059 29 T CB 1.341 70.233 68.868 0.040 0.000 0.991 29 T HN -0.129 nan 8.240 nan 0.000 0.531 30 V N 2.267 122.222 119.914 0.069 0.000 2.435 30 V HA 0.321 4.440 4.120 -0.001 0.000 0.290 30 V C -0.386 175.730 176.094 0.037 0.000 1.030 30 V CA -0.943 61.402 62.300 0.076 0.000 0.881 30 V CB 1.454 33.249 31.823 -0.046 0.000 0.983 30 V HN 0.906 nan 8.190 nan 0.000 0.445 31 D N 3.372 123.824 120.400 0.086 0.000 2.317 31 D HA 0.189 4.829 4.640 -0.001 0.000 0.252 31 D C 0.813 177.122 176.300 0.016 0.000 1.174 31 D CA -0.371 53.665 54.000 0.060 0.000 0.866 31 D CB 1.718 42.575 40.800 0.095 0.000 1.127 31 D HN 0.333 nan 8.370 nan 0.000 0.467 32 L N 3.121 124.339 121.223 -0.008 0.000 2.042 32 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 32 L C 1.952 178.826 176.870 0.006 0.000 1.076 32 L CA 1.999 56.823 54.840 -0.027 0.000 0.749 32 L CB -0.941 41.116 42.059 -0.003 0.000 0.893 32 L HN 0.394 nan 8.230 nan 0.000 0.432 33 T N -1.453 113.124 114.554 0.040 0.000 2.720 33 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 33 T C 2.104 176.853 174.700 0.082 0.000 1.037 33 T CA 1.572 63.708 62.100 0.061 0.000 1.144 33 T CB -0.435 68.471 68.868 0.063 0.000 0.864 33 T HN 0.549 nan 8.240 nan 0.000 0.444 34 S N 0.755 116.518 115.700 0.105 0.000 2.359 34 S HA -0.129 4.340 4.470 -0.001 0.000 0.224 34 S C 2.169 176.892 174.600 0.205 0.000 1.035 34 S CA 1.481 59.788 58.200 0.178 0.000 1.018 34 S CB -0.594 62.759 63.200 0.255 0.000 0.876 34 S HN 0.319 nan 8.310 nan 0.000 0.448 35 V N 2.242 122.198 119.914 0.070 0.000 2.295 35 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 35 V C 2.553 178.642 176.094 -0.009 0.000 1.049 35 V CA 1.961 64.230 62.300 -0.051 0.000 1.024 35 V CB -0.907 30.734 31.823 -0.303 0.000 0.648 35 V HN 0.476 nan 8.190 nan 0.000 0.447 36 L N -0.240 120.983 121.223 -0.000 0.000 2.012 36 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 36 L C 2.756 179.694 176.870 0.114 0.000 1.073 36 L CA 2.119 56.990 54.840 0.051 0.000 0.748 36 L CB -0.660 41.457 42.059 0.098 0.000 0.891 36 L HN 0.261 nan 8.230 nan 0.000 0.431 37 R N -0.823 119.746 120.500 0.114 0.000 2.091 37 R HA -0.255 4.085 4.340 -0.001 0.000 0.238 37 R C 2.521 178.895 176.300 0.123 0.000 1.136 37 R CA 1.764 57.933 56.100 0.115 0.000 0.959 37 R CB -0.275 30.091 30.300 0.109 0.000 0.856 37 R HN 0.376 nan 8.270 nan 0.000 0.437 38 H N 0.111 119.179 119.070 -0.004 0.000 2.307 38 H HA -0.063 4.492 4.556 -0.001 0.000 0.303 38 H C 1.846 177.077 175.328 -0.163 0.000 1.073 38 H CA 2.051 58.042 56.048 -0.094 0.000 1.338 38 H CB -0.384 29.338 29.762 -0.066 0.000 1.389 38 H HN 0.134 nan 8.280 nan 0.000 0.503 39 V N -0.970 118.764 119.914 -0.300 0.000 2.809 39 V HA -0.084 4.035 4.120 -0.001 0.000 0.256 39 V C 2.128 178.150 176.094 -0.120 0.000 1.080 39 V CA 1.748 63.744 62.300 -0.507 0.000 1.102 39 V CB -0.638 30.826 31.823 -0.598 0.000 0.705 39 V HN 0.213 nan 8.190 nan 0.000 0.475 40 Q N 2.068 121.908 119.800 0.066 0.000 2.224 40 Q HA -0.091 4.248 4.340 -0.001 0.000 0.203 40 Q C 2.390 178.418 176.000 0.046 0.000 0.970 40 Q CA 1.744 57.625 55.803 0.130 0.000 0.865 40 Q CB -0.425 28.400 28.738 0.145 0.000 0.922 40 Q HN 0.952 nan 8.270 nan 0.000 0.445 41 S N -0.919 114.781 115.700 -0.001 0.000 2.474 41 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 41 S C 1.639 176.215 174.600 -0.041 0.000 0.997 41 S CA 0.495 58.693 58.200 -0.004 0.000 0.949 41 S CB -0.292 62.922 63.200 0.024 0.000 0.766 41 S HN 0.401 nan 8.310 nan 0.000 0.517 42 L N 0.595 121.757 121.223 -0.102 0.000 2.291 42 L HA 0.037 4.377 4.340 -0.001 0.000 0.214 42 L C 2.747 179.615 176.870 -0.004 0.000 1.120 42 L CA 0.793 55.565 54.840 -0.113 0.000 0.799 42 L CB -0.441 41.445 42.059 -0.289 0.000 0.925 42 L HN 0.290 nan 8.230 nan 0.000 0.446 43 E N 0.265 120.492 120.200 0.045 0.000 2.014 43 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 43 E C -0.040 176.580 176.600 0.033 0.000 0.980 43 E CA 0.668 57.109 56.400 0.069 0.000 0.807 43 E CB -1.606 28.143 29.700 0.082 0.000 0.770 43 E HN 0.223 nan 8.360 nan 0.000 0.451 44 P HA -0.228 nan 4.420 nan 0.000 0.237 44 P C 0.334 177.639 177.300 0.008 0.000 1.132 44 P CA 2.256 65.364 63.100 0.014 0.000 0.939 44 P CB 0.040 31.746 31.700 0.010 0.000 0.749 45 D N -3.924 116.480 120.400 0.007 0.000 2.526 45 D HA 0.122 4.761 4.640 -0.001 0.000 0.293 45 D C -0.978 175.322 176.300 -0.000 0.000 1.081 45 D CA -0.136 53.866 54.000 0.002 0.000 0.924 45 D CB -1.760 39.042 40.800 0.003 0.000 1.498 45 D HN 0.210 nan 8.370 nan 0.000 0.497 56 A N 3.708 126.441 122.820 -0.146 0.000 2.386 56 A HA 0.521 4.841 4.320 -0.001 0.000 0.248 56 A C 0.141 177.502 177.584 -0.373 0.000 1.082 56 A CA -0.170 51.759 52.037 -0.179 0.000 0.789 56 A CB 0.320 19.258 19.000 -0.103 0.000 1.025 56 A HN 0.502 nan 8.150 nan 0.000 0.490 57 L N 1.795 122.870 121.223 -0.248 0.000 2.305 57 L HA 0.258 4.597 4.340 -0.001 0.000 0.281 57 L C -0.783 175.937 176.870 -0.250 0.000 1.085 57 L CA -0.340 54.361 54.840 -0.232 0.000 0.813 57 L CB 0.395 42.414 42.059 -0.068 0.000 1.157 57 L HN 0.645 nan 8.230 nan 0.000 0.436 58 Y N 2.232 122.547 120.300 0.025 0.000 2.359 58 Y HA 0.187 4.736 4.550 -0.001 0.000 0.330 58 Y C 0.275 176.180 175.900 0.009 0.000 1.143 58 Y CA -0.496 57.573 58.100 -0.052 0.000 1.318 58 Y CB 0.130 38.524 38.460 -0.109 0.000 1.234 58 Y HN 0.380 nan 8.280 nan 0.000 0.522 59 Y N -0.043 120.376 120.300 0.199 0.000 2.334 59 Y HA 0.713 5.262 4.550 -0.001 0.000 0.325 59 Y C 0.437 176.390 175.900 0.089 0.000 1.308 59 Y CA -0.948 57.225 58.100 0.122 0.000 1.389 59 Y CB 0.205 38.726 38.460 0.102 0.000 1.328 59 Y HN 0.651 nan 8.280 nan 0.000 0.532 60 T N -2.837 111.906 114.554 0.315 0.000 2.572 60 T HA 0.191 4.540 4.350 -0.001 0.000 0.244 60 T C 0.642 175.392 174.700 0.083 0.000 0.860 60 T CA 0.050 62.216 62.100 0.109 0.000 1.125 60 T CB 0.269 69.163 68.868 0.044 0.000 1.491 60 T HN 0.737 nan 8.240 nan 0.000 0.532 61 D N 0.445 120.762 120.400 -0.138 0.000 2.182 61 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 61 D C 1.080 177.376 176.300 -0.007 0.000 0.986 61 D CA 1.551 55.378 54.000 -0.287 0.000 0.847 61 D CB -0.812 39.726 40.800 -0.436 0.000 0.942 61 D HN 0.604 nan 8.370 nan 0.000 0.467 62 D N 0.285 120.707 120.400 0.035 0.000 2.097 62 D HA -0.108 4.532 4.640 -0.001 0.000 0.195 62 D C 1.997 178.331 176.300 0.058 0.000 0.989 62 D CA 2.063 56.097 54.000 0.056 0.000 0.827 62 D CB -0.459 40.376 40.800 0.059 0.000 0.966 62 D HN 0.205 nan 8.370 nan 0.000 0.456 63 T N -0.096 114.492 114.554 0.055 0.000 2.896 63 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 63 T C 2.013 176.665 174.700 -0.080 0.000 1.050 63 T CA 0.993 63.057 62.100 -0.059 0.000 1.140 63 T CB -0.282 68.463 68.868 -0.205 0.000 0.877 63 T HN 0.183 nan 8.240 nan 0.000 0.457 64 A N 1.749 124.610 122.820 0.068 0.000 1.877 64 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 64 A C 2.329 180.026 177.584 0.187 0.000 1.186 64 A CA 1.425 53.561 52.037 0.164 0.000 0.620 64 A CB -0.620 18.560 19.000 0.300 0.000 0.822 64 A HN 0.414 nan 8.150 nan 0.000 0.443 65 M N -0.798 118.924 119.600 0.203 0.000 2.175 65 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 65 M C 2.547 178.987 176.300 0.233 0.000 1.063 65 M CA 1.248 56.675 55.300 0.212 0.000 1.119 65 M CB -0.509 32.144 32.600 0.089 0.000 1.377 65 M HN 0.502 nan 8.290 nan 0.000 0.415 66 A N 0.732 123.635 122.820 0.138 0.000 1.933 66 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 66 A C 2.183 179.834 177.584 0.111 0.000 1.175 66 A CA 1.463 53.570 52.037 0.117 0.000 0.628 66 A CB -0.573 18.462 19.000 0.058 0.000 0.814 66 A HN 0.425 nan 8.150 nan 0.000 0.444 67 R N -0.604 119.940 120.500 0.072 0.000 2.073 67 R HA -0.066 4.273 4.340 -0.001 0.000 0.234 67 R C 2.527 178.892 176.300 0.109 0.000 1.134 67 R CA 1.214 57.349 56.100 0.059 0.000 0.952 67 R CB -0.486 29.815 30.300 0.002 0.000 0.850 67 R HN 0.506 nan 8.270 nan 0.000 0.433 68 A N 1.447 124.371 122.820 0.173 0.000 1.902 68 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 68 A C 2.171 179.832 177.584 0.129 0.000 1.181 68 A CA 1.112 53.256 52.037 0.178 0.000 0.623 68 A CB -0.576 18.613 19.000 0.316 0.000 0.818 68 A HN 0.321 nan 8.150 nan 0.000 0.443 69 L N -0.175 121.207 121.223 0.264 0.000 2.012 69 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 69 L C 2.372 179.306 176.870 0.108 0.000 1.073 69 L CA 1.806 56.760 54.840 0.190 0.000 0.748 69 L CB -0.220 42.038 42.059 0.331 0.000 0.891 69 L HN 0.205 nan 8.230 nan 0.000 0.431 70 V N -0.332 119.648 119.914 0.109 0.000 2.358 70 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 70 V C 2.458 178.606 176.094 0.090 0.000 1.047 70 V CA 2.014 64.371 62.300 0.095 0.000 1.035 70 V CB -0.631 31.245 31.823 0.087 0.000 0.658 70 V HN 0.549 nan 8.190 nan 0.000 0.452 71 Q N -0.446 119.394 119.800 0.066 0.000 2.084 71 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 71 Q C 2.557 178.570 176.000 0.021 0.000 0.978 71 Q CA 1.817 57.647 55.803 0.045 0.000 0.844 71 Q CB -0.336 28.423 28.738 0.035 0.000 0.898 71 Q HN 0.596 nan 8.270 nan 0.000 0.426 72 S N 0.582 116.274 115.700 -0.013 0.000 2.359 72 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 72 S C 1.888 176.485 174.600 -0.005 0.000 1.035 72 S CA 0.967 59.133 58.200 -0.058 0.000 1.018 72 S CB -0.199 62.904 63.200 -0.162 0.000 0.876 72 S HN 0.302 nan 8.310 nan 0.000 0.448 73 L N 0.761 122.020 121.223 0.060 0.000 2.131 73 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 73 L C 2.362 179.405 176.870 0.287 0.000 1.092 73 L CA 0.982 55.915 54.840 0.155 0.000 0.759 73 L CB -0.451 41.675 42.059 0.113 0.000 0.903 73 L HN 0.355 nan 8.230 nan 0.000 0.435 74 L N -0.764 120.576 121.223 0.195 0.000 2.095 74 L HA -0.095 4.244 4.340 -0.001 0.000 0.204 74 L C 2.875 179.752 176.870 0.012 0.000 1.080 74 L CA 0.931 55.831 54.840 0.101 0.000 0.759 74 L CB -0.680 41.426 42.059 0.077 0.000 0.914 74 L HN 0.189 nan 8.230 nan 0.000 0.439 75 A N -0.275 122.552 122.820 0.011 0.000 1.940 75 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 75 A C 2.105 179.673 177.584 -0.026 0.000 1.176 75 A CA 1.566 53.593 52.037 -0.017 0.000 0.631 75 A CB -0.150 18.837 19.000 -0.023 0.000 0.814 75 A HN 0.187 nan 8.150 nan 0.000 0.446 76 K N -0.775 119.618 120.400 -0.012 0.000 2.358 76 K HA 0.140 4.460 4.320 -0.001 0.000 0.200 76 K C -0.170 176.433 176.600 0.006 0.000 1.030 76 K CA 0.425 56.701 56.287 -0.017 0.000 1.097 76 K CB 0.194 32.669 32.500 -0.041 0.000 0.862 76 K HN 0.657 nan 8.250 nan 0.000 0.534 77 E N 0.017 120.229 120.200 0.021 0.000 2.539 77 E HA -0.244 4.105 4.350 -0.001 0.000 0.253 77 E C -0.318 176.410 176.600 0.213 0.000 1.145 77 E CA 0.642 57.045 56.400 0.005 0.000 0.738 77 E CB -1.400 28.226 29.700 -0.123 0.000 1.308 77 E HN 0.410 nan 8.360 nan 0.000 0.409 78 A N -0.316 122.631 122.820 0.211 0.000 2.522 78 A HA 0.497 4.817 4.320 -0.001 0.000 0.294 78 A C -1.189 176.430 177.584 0.058 0.000 1.001 78 A CA -0.672 51.435 52.037 0.117 0.000 0.642 78 A CB 0.486 19.533 19.000 0.078 0.000 1.326 78 A HN 0.200 nan 8.150 nan 0.000 0.435 79 F N 1.958 121.831 119.950 -0.127 0.000 2.538 79 F HA 0.478 5.004 4.527 -0.001 0.000 0.371 79 F C 0.075 175.825 175.800 -0.084 0.000 1.087 79 F CA 0.875 58.774 58.000 -0.168 0.000 1.250 79 F CB 0.529 39.280 39.000 -0.415 0.000 1.110 79 F HN 0.537 nan 8.300 nan 0.000 0.570 80 D N 5.938 125.771 120.400 -0.944 0.000 2.602 80 D HA 0.069 4.708 4.640 -0.001 0.000 0.245 80 D C 0.512 176.315 176.300 -0.829 0.000 1.325 80 D CA -0.359 53.276 54.000 -0.608 0.000 0.952 80 D CB 1.031 41.660 40.800 -0.284 0.000 1.317 80 D HN 0.726 nan 8.370 nan 0.000 0.577 81 E N 2.181 121.971 120.200 -0.684 0.000 2.150 81 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 81 E C 1.295 177.659 176.600 -0.395 0.000 0.985 81 E CA 0.769 56.876 56.400 -0.488 0.000 0.814 81 E CB -0.060 29.638 29.700 -0.003 0.000 0.752 81 E HN 0.280 nan 8.360 nan 0.000 0.466 82 V N 2.019 121.768 119.914 -0.276 0.000 2.307 82 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 82 V C 2.221 178.175 176.094 -0.232 0.000 1.045 82 V CA 2.188 64.342 62.300 -0.243 0.000 1.024 82 V CB -0.742 31.050 31.823 -0.052 0.000 0.651 82 V HN 0.238 nan 8.190 nan 0.000 0.449 83 D N -0.402 119.885 120.400 -0.189 0.000 2.097 83 D HA -0.238 4.402 4.640 -0.001 0.000 0.195 83 D C 2.196 178.344 176.300 -0.253 0.000 0.989 83 D CA 1.722 55.635 54.000 -0.145 0.000 0.827 83 D CB -0.146 40.566 40.800 -0.147 0.000 0.966 83 D HN 0.315 nan 8.370 nan 0.000 0.456 84 M N -0.206 119.152 119.600 -0.403 0.000 2.149 84 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 84 M C 1.951 177.820 176.300 -0.718 0.000 1.064 84 M CA 1.851 56.803 55.300 -0.579 0.000 1.102 84 M CB -0.009 32.253 32.600 -0.564 0.000 1.369 84 M HN 0.141 nan 8.290 nan 0.000 0.408 85 A N -0.839 121.685 122.820 -0.494 0.000 1.897 85 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 85 A C 1.619 179.063 177.584 -0.234 0.000 1.181 85 A CA 1.818 53.654 52.037 -0.334 0.000 0.620 85 A CB -1.194 17.564 19.000 -0.404 0.000 0.821 85 A HN 0.735 nan 8.150 nan 0.000 0.443 86 H N -0.863 118.138 119.070 -0.115 0.000 2.389 86 H HA 0.008 4.564 4.556 -0.001 0.000 0.299 86 H C 2.397 177.679 175.328 -0.076 0.000 1.081 86 H CA 1.281 57.288 56.048 -0.069 0.000 1.345 86 H CB 0.018 29.739 29.762 -0.068 0.000 1.393 86 H HN 0.385 nan 8.280 nan 0.000 0.520 87 R N 0.004 120.475 120.500 -0.049 0.000 2.081 87 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 87 R C 1.691 178.006 176.300 0.025 0.000 1.131 87 R CA 1.282 57.353 56.100 -0.048 0.000 0.960 87 R CB -0.248 29.984 30.300 -0.113 0.000 0.856 87 R HN 0.220 nan 8.270 nan 0.000 0.436 88 F N 0.849 120.767 119.950 -0.053 0.000 2.091 88 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 88 F C 2.595 178.130 175.800 -0.443 0.000 1.103 88 F CA 1.170 59.080 58.000 -0.151 0.000 1.228 88 F CB -1.167 37.835 39.000 0.003 0.000 0.984 88 F HN 0.073 nan 8.300 nan 0.000 0.477 89 A N -0.768 122.018 122.820 -0.057 0.000 1.930 89 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 89 A C 2.163 179.712 177.584 -0.060 0.000 1.175 89 A CA 1.223 53.182 52.037 -0.131 0.000 0.627 89 A CB -0.466 18.599 19.000 0.109 0.000 0.815 89 A HN 0.332 nan 8.150 nan 0.000 0.443 90 Q N -0.715 119.079 119.800 -0.010 0.000 2.137 90 Q HA -0.116 4.224 4.340 -0.001 0.000 0.198 90 Q C 1.961 177.949 176.000 -0.021 0.000 0.960 90 Q CA 1.486 57.288 55.803 -0.002 0.000 0.847 90 Q CB -0.320 28.425 28.738 0.011 0.000 0.915 90 Q HN 0.773 nan 8.270 nan 0.000 0.448 91 E N 0.620 120.813 120.200 -0.010 0.000 2.058 91 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 91 E C 1.831 178.428 176.600 -0.006 0.000 0.997 91 E CA 1.308 57.725 56.400 0.030 0.000 0.801 91 E CB -0.558 29.207 29.700 0.108 0.000 0.746 91 E HN 0.398 nan 8.360 nan 0.000 0.450 92 Y N 1.112 121.243 120.300 -0.281 0.000 2.128 92 Y HA -0.194 4.356 4.550 -0.001 0.000 0.284 92 Y C 2.255 178.083 175.900 -0.120 0.000 1.154 92 Y CA 2.536 60.434 58.100 -0.338 0.000 1.149 92 Y CB -0.331 37.579 38.460 -0.916 0.000 0.976 92 Y HN 0.052 nan 8.280 nan 0.000 0.505 93 K N 0.422 120.660 120.400 -0.269 0.000 2.097 93 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 93 K C 2.390 178.858 176.600 -0.219 0.000 1.049 93 K CA 1.553 57.689 56.287 -0.252 0.000 0.933 93 K CB -0.182 32.290 32.500 -0.047 0.000 0.717 93 K HN 0.144 nan 8.250 nan 0.000 0.442 94 K N 0.714 121.034 120.400 -0.134 0.000 2.031 94 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 94 K C -0.120 176.429 176.600 -0.085 0.000 1.049 94 K CA 1.466 57.707 56.287 -0.077 0.000 0.939 94 K CB 0.059 32.544 32.500 -0.025 0.000 0.717 94 K HN 0.079 nan 8.250 nan 0.000 0.438 95 D N 0.147 120.497 120.400 -0.083 0.000 2.468 95 D HA 0.196 4.835 4.640 -0.001 0.000 0.272 95 D C -2.176 174.112 176.300 -0.020 0.000 1.221 95 D CA -1.873 52.103 54.000 -0.039 0.000 0.860 95 D CB 1.390 42.209 40.800 0.032 0.000 1.190 95 D HN -0.018 nan 8.370 nan 0.000 0.509 96 P HA 0.099 nan 4.420 nan 0.000 0.236 96 P C 0.017 177.427 177.300 0.182 0.000 1.177 96 P CA 0.435 63.390 63.100 -0.242 0.000 0.773 96 P CB 0.534 31.908 31.700 -0.543 0.000 0.878 97 D N -0.598 119.855 120.400 0.089 0.000 2.525 97 D HA 0.103 4.743 4.640 -0.001 0.000 0.229 97 D C 1.508 177.818 176.300 0.017 0.000 1.202 97 D CA -0.168 53.874 54.000 0.071 0.000 0.828 97 D CB 0.053 40.853 40.800 -0.000 0.000 1.008 97 D HN -0.056 nan 8.370 nan 0.000 0.493 98 R N 0.237 120.745 120.500 0.014 0.000 2.235 98 R HA 0.051 4.391 4.340 -0.001 0.000 0.213 98 R C 1.088 177.270 176.300 -0.198 0.000 1.059 98 R CA 0.542 56.554 56.100 -0.146 0.000 0.997 98 R CB 0.047 30.216 30.300 -0.219 0.000 0.884 98 R HN 0.294 nan 8.270 nan 0.000 0.462 99 G N 0.289 109.000 108.800 -0.148 0.000 2.337 99 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.134 99 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.134 99 G C -0.706 174.140 174.900 -0.090 0.000 1.052 99 G CA -0.694 44.357 45.100 -0.083 0.000 0.737 99 G HN 0.144 nan 8.290 nan 0.000 0.485 100 Y N 0.625 121.013 120.300 0.146 0.000 2.346 100 Y HA 0.486 5.035 4.550 -0.001 0.000 0.330 100 Y C 1.554 177.502 175.900 0.079 0.000 1.178 100 Y CA 0.560 58.747 58.100 0.146 0.000 1.331 100 Y CB 0.970 39.574 38.460 0.240 0.000 1.253 100 Y HN 0.357 nan 8.280 nan 0.000 0.529 101 G N 0.797 109.719 108.800 0.203 0.000 2.554 101 G HA2 0.276 4.236 3.960 -0.001 0.000 0.238 101 G HA3 0.276 4.236 3.960 -0.001 0.000 0.238 101 G C 0.811 175.745 174.900 0.057 0.000 1.259 101 G CA -0.017 45.145 45.100 0.102 0.000 0.843 101 G HN 0.934 nan 8.290 nan 0.000 0.582 102 A N 1.551 124.384 122.820 0.022 0.000 1.972 102 A HA 0.059 4.378 4.320 -0.001 0.000 0.219 102 A C 2.587 180.113 177.584 -0.098 0.000 1.169 102 A CA 2.182 54.205 52.037 -0.024 0.000 0.635 102 A CB -0.737 18.249 19.000 -0.023 0.000 0.810 102 A HN 0.992 nan 8.150 nan 0.000 0.446 103 G N -0.867 107.879 108.800 -0.090 0.000 2.421 103 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.216 103 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.216 103 G C 1.556 176.311 174.900 -0.242 0.000 1.171 103 G CA 1.065 46.086 45.100 -0.131 0.000 0.775 103 G HN 0.327 nan 8.290 nan 0.000 0.543 104 V N 0.395 120.140 119.914 -0.282 0.000 2.490 104 V HA -0.137 3.983 4.120 -0.001 0.000 0.250 104 V C 3.040 178.566 176.094 -0.946 0.000 1.061 104 V CA 1.463 63.432 62.300 -0.551 0.000 1.064 104 V CB 0.002 31.601 31.823 -0.372 0.000 0.670 104 V HN 0.229 nan 8.190 nan 0.000 0.461 105 V N 0.565 120.114 119.914 -0.610 0.000 2.358 105 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 105 V C 2.787 178.606 176.094 -0.459 0.000 1.047 105 V CA 2.475 64.412 62.300 -0.605 0.000 1.035 105 V CB -1.268 30.397 31.823 -0.262 0.000 0.658 105 V HN 0.848 nan 8.190 nan 0.000 0.452 106 T N -1.426 112.936 114.554 -0.320 0.000 2.699 106 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 106 T C 1.809 176.372 174.700 -0.227 0.000 1.036 106 T CA 1.934 63.900 62.100 -0.223 0.000 1.147 106 T CB -0.727 68.029 68.868 -0.187 0.000 0.862 106 T HN 0.242 nan 8.240 nan 0.000 0.446 107 V N 0.783 120.499 119.914 -0.329 0.000 2.295 107 V HA -0.054 4.065 4.120 -0.001 0.000 0.246 107 V C 2.519 178.509 176.094 -0.173 0.000 1.049 107 V CA 1.671 63.811 62.300 -0.267 0.000 1.024 107 V CB -0.976 30.645 31.823 -0.337 0.000 0.648 107 V HN 0.370 nan 8.190 nan 0.000 0.447 108 F N 0.911 120.721 119.950 -0.234 0.000 2.126 108 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 108 F C 2.322 178.039 175.800 -0.140 0.000 1.096 108 F CA 1.191 59.050 58.000 -0.234 0.000 1.255 108 F CB -1.104 37.582 39.000 -0.523 0.000 0.997 108 F HN 0.122 nan 8.300 nan 0.000 0.479 109 K N 0.329 120.738 120.400 0.015 0.000 2.103 109 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 109 K C 1.986 178.615 176.600 0.048 0.000 1.048 109 K CA 1.468 57.784 56.287 0.049 0.000 0.930 109 K CB -0.236 32.272 32.500 0.012 0.000 0.716 109 K HN 0.225 nan 8.250 nan 0.000 0.444 110 K N 0.778 121.188 120.400 0.015 0.000 2.057 110 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 110 K C 1.983 178.616 176.600 0.054 0.000 1.050 110 K CA 0.994 57.294 56.287 0.021 0.000 0.935 110 K CB -0.048 32.450 32.500 -0.005 0.000 0.715 110 K HN 0.069 nan 8.250 nan 0.000 0.439 111 L N 0.811 122.082 121.223 0.080 0.000 2.275 111 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 111 L C 1.937 178.900 176.870 0.154 0.000 1.119 111 L CA 0.711 55.620 54.840 0.115 0.000 0.790 111 L CB -0.235 41.907 42.059 0.138 0.000 0.919 111 L HN 0.175 nan 8.230 nan 0.000 0.443 112 L N -0.833 120.470 121.223 0.133 0.000 2.395 112 L HA -0.053 4.286 4.340 -0.001 0.000 0.218 112 L C 0.934 177.850 176.870 0.077 0.000 1.130 112 L CA 0.006 54.914 54.840 0.114 0.000 0.826 112 L CB -0.479 41.653 42.059 0.121 0.000 0.941 112 L HN 0.258 nan 8.230 nan 0.000 0.451 113 N N 0.653 119.394 118.700 0.070 0.000 2.447 113 N HA -0.018 4.721 4.740 -0.001 0.000 0.263 113 N C -1.381 174.156 175.510 0.046 0.000 1.226 113 N CA -0.913 52.166 53.050 0.049 0.000 0.906 113 N CB 0.976 39.488 38.487 0.041 0.000 1.060 113 N HN -0.130 nan 8.380 nan 0.000 0.468 114 P HA -0.197 nan 4.420 nan 0.000 0.215 114 P C 0.215 177.530 177.300 0.024 0.000 1.153 114 P CA 1.581 64.691 63.100 0.016 0.000 0.853 114 P CB 0.153 31.857 31.700 0.006 0.000 0.788 115 K N -1.042 119.374 120.400 0.026 0.000 2.362 115 K HA -0.037 4.282 4.320 -0.001 0.000 0.200 115 K C 1.072 177.695 176.600 0.038 0.000 1.046 115 K CA 0.078 56.382 56.287 0.028 0.000 0.952 115 K CB -0.753 31.760 32.500 0.022 0.000 0.753 115 K HN 0.173 nan 8.250 nan 0.000 0.466 116 C N 1.668 120.998 119.300 0.049 0.000 2.596 116 C HA 0.058 4.517 4.460 -0.001 0.000 0.414 116 C C 1.337 176.369 174.990 0.070 0.000 1.396 116 C CA 0.128 59.182 59.018 0.059 0.000 1.698 116 C CB -0.422 27.360 27.740 0.070 0.000 2.572 116 C HN 0.449 nan 8.230 nan 0.000 0.604 117 R N 1.235 121.773 120.500 0.062 0.000 2.507 117 R HA 0.214 4.553 4.340 -0.001 0.000 0.230 117 R C -0.583 175.756 176.300 0.064 0.000 0.897 117 R CA -0.023 56.117 56.100 0.065 0.000 1.006 117 R CB 0.205 30.536 30.300 0.053 0.000 1.341 117 R HN 0.765 nan 8.270 nan 0.000 0.604 118 D N 0.808 121.245 120.400 0.063 0.000 2.441 118 D HA 0.031 4.670 4.640 -0.001 0.000 0.231 118 D C 1.176 177.505 176.300 0.048 0.000 1.073 118 D CA -0.370 53.678 54.000 0.080 0.000 0.850 118 D CB 1.856 42.718 40.800 0.103 0.000 1.062 118 D HN -0.036 nan 8.370 nan 0.000 0.524 119 V N 1.974 121.867 119.914 -0.036 0.000 3.078 119 V HA 0.006 4.125 4.120 -0.001 0.000 0.265 119 V C 1.362 177.316 176.094 -0.233 0.000 1.122 119 V CA 0.993 63.181 62.300 -0.186 0.000 1.141 119 V CB -1.182 30.415 31.823 -0.376 0.000 0.735 119 V HN 0.369 nan 8.190 nan 0.000 0.498 120 F N 0.052 120.027 119.950 0.042 0.000 2.698 120 F HA 0.283 4.809 4.527 -0.001 0.000 0.295 120 F C 2.310 178.138 175.800 0.046 0.000 1.124 120 F CA 0.726 58.759 58.000 0.056 0.000 1.426 120 F CB 0.028 39.062 39.000 0.055 0.000 1.120 120 F HN 0.170 nan 8.300 nan 0.000 0.583 121 E N 0.982 121.290 120.200 0.181 0.000 2.106 121 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 121 E C -0.586 176.063 176.600 0.080 0.000 0.984 121 E CA 1.022 57.496 56.400 0.122 0.000 0.806 121 E CB -1.339 28.416 29.700 0.092 0.000 0.750 121 E HN 0.151 nan 8.360 nan 0.000 0.458 122 P HA -0.197 nan 4.420 nan 0.000 0.215 122 P C 1.016 178.328 177.300 0.020 0.000 1.157 122 P CA 2.233 65.344 63.100 0.019 0.000 0.874 122 P CB -0.163 31.535 31.700 -0.004 0.000 0.790 123 A N -0.392 122.456 122.820 0.046 0.000 1.902 123 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 123 A C 2.430 180.069 177.584 0.092 0.000 1.181 123 A CA 2.082 54.154 52.037 0.057 0.000 0.623 123 A CB -1.202 17.867 19.000 0.114 0.000 0.818 123 A HN 0.019 nan 8.150 nan 0.000 0.443 124 R N -0.055 120.518 120.500 0.121 0.000 2.096 124 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 124 R C 1.961 178.314 176.300 0.088 0.000 1.127 124 R CA 1.641 57.810 56.100 0.114 0.000 0.968 124 R CB -0.521 29.848 30.300 0.115 0.000 0.861 124 R HN 0.406 nan 8.270 nan 0.000 0.440 125 A N 0.071 122.931 122.820 0.065 0.000 2.167 125 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 125 A C 0.508 178.118 177.584 0.043 0.000 1.151 125 A CA 0.245 52.309 52.037 0.046 0.000 0.735 125 A CB -0.203 18.811 19.000 0.023 0.000 0.802 125 A HN 0.406 nan 8.150 nan 0.000 0.467 126 Q N -1.479 118.361 119.800 0.067 0.000 2.394 126 Q HA 0.314 4.653 4.340 -0.001 0.000 0.248 126 Q C -0.755 175.393 176.000 0.246 0.000 0.992 126 Q CA -0.427 55.430 55.803 0.090 0.000 0.888 126 Q CB 0.204 29.039 28.738 0.162 0.000 1.257 126 Q HN 0.421 nan 8.270 nan 0.000 0.462 127 F N 1.079 120.998 119.950 -0.052 0.000 2.866 127 F HA -0.297 4.229 4.527 -0.001 0.000 0.254 127 F C 0.610 176.406 175.800 -0.007 0.000 1.009 127 F CA 0.888 58.868 58.000 -0.033 0.000 0.907 127 F CB -2.084 36.891 39.000 -0.042 0.000 0.859 127 F HN 0.844 nan 8.300 nan 0.000 0.842 128 N N 0.135 118.884 118.700 0.081 0.000 2.698 128 N HA -0.169 4.571 4.740 -0.001 0.000 0.258 128 N C 1.175 176.733 175.510 0.080 0.000 0.978 128 N CA 0.779 53.865 53.050 0.060 0.000 0.777 128 N CB -0.819 37.695 38.487 0.045 0.000 0.907 128 N HN 1.307 nan 8.380 nan 0.000 0.543 129 G N -0.930 107.925 108.800 0.092 0.000 2.175 129 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.244 129 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.244 129 G C 0.795 175.755 174.900 0.100 0.000 0.982 129 G CA 0.640 45.791 45.100 0.085 0.000 0.641 129 G HN 0.522 nan 8.290 nan 0.000 0.527 130 K N 0.417 120.895 120.400 0.129 0.000 2.262 130 K HA 0.405 4.724 4.320 -0.001 0.000 0.200 130 K C 1.497 178.163 176.600 0.110 0.000 1.049 130 K CA 0.668 57.025 56.287 0.116 0.000 0.979 130 K CB 0.191 32.767 32.500 0.127 0.000 0.773 130 K HN 1.532 nan 8.250 nan 0.000 0.474 131 G N 1.377 110.260 108.800 0.138 0.000 2.781 131 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.683 131 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.683 131 G C -0.581 174.279 174.900 -0.068 0.000 1.390 131 G CA -0.319 44.842 45.100 0.101 0.000 0.850 131 G HN 0.161 nan 8.290 nan 0.000 0.557 132 S N -0.563 115.061 115.700 -0.126 0.000 2.562 132 S HA 0.625 5.094 4.470 -0.001 0.000 0.275 132 S C 0.747 175.284 174.600 -0.105 0.000 1.281 132 S CA 0.349 58.321 58.200 -0.380 0.000 1.045 132 S CB 0.485 63.435 63.200 -0.418 0.000 0.962 132 S HN 1.654 nan 8.310 nan 0.000 0.503 133 Y N 2.113 122.358 120.300 -0.092 0.000 2.681 133 Y HA 0.566 5.116 4.550 -0.001 0.000 0.267 133 Y C 0.838 176.768 175.900 0.049 0.000 1.166 133 Y CA -0.992 57.144 58.100 0.059 0.000 1.209 133 Y CB -0.731 37.800 38.460 0.119 0.000 1.161 133 Y HN 0.573 nan 8.280 nan 0.000 0.534 134 G N 1.480 110.353 108.800 0.122 0.000 2.684 134 G HA2 0.067 4.026 3.960 -0.001 0.000 0.255 134 G HA3 0.067 4.026 3.960 -0.001 0.000 0.255 134 G C 0.398 175.339 174.900 0.069 0.000 1.219 134 G CA -0.247 44.914 45.100 0.102 0.000 0.901 134 G HN 0.516 nan 8.290 nan 0.000 0.548 135 N N -0.923 117.768 118.700 -0.016 0.000 2.314 135 N HA 0.076 4.815 4.740 -0.001 0.000 0.200 135 N C 1.687 177.094 175.510 -0.171 0.000 1.135 135 N CA 0.619 53.620 53.050 -0.082 0.000 0.835 135 N CB 0.219 38.685 38.487 -0.035 0.000 0.989 135 N HN 0.482 nan 8.380 nan 0.000 0.478 136 G N -0.114 108.520 108.800 -0.277 0.000 2.471 136 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.219 136 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.219 136 G C 1.309 175.980 174.900 -0.381 0.000 1.125 136 G CA 0.565 45.514 45.100 -0.253 0.000 0.775 136 G HN 0.469 nan 8.290 nan 0.000 0.548 137 G N 0.689 109.094 108.800 -0.659 0.000 2.408 137 G HA2 0.182 4.142 3.960 -0.001 0.000 0.215 137 G HA3 0.182 4.142 3.960 -0.001 0.000 0.215 137 G C 1.903 176.733 174.900 -0.116 0.000 1.156 137 G CA 1.240 46.169 45.100 -0.286 0.000 0.793 137 G HN 0.528 nan 8.290 nan 0.000 0.535 138 A N 1.437 124.182 122.820 -0.126 0.000 1.930 138 A HA 0.109 4.428 4.320 -0.001 0.000 0.215 138 A C 2.369 179.938 177.584 -0.026 0.000 1.176 138 A CA 1.582 53.587 52.037 -0.054 0.000 0.632 138 A CB -0.455 18.520 19.000 -0.041 0.000 0.819 138 A HN 0.509 nan 8.150 nan 0.000 0.445 139 M N 0.345 119.926 119.600 -0.032 0.000 2.260 139 M HA -0.197 4.282 4.480 -0.001 0.000 0.261 139 M C 1.709 178.021 176.300 0.021 0.000 1.066 139 M CA 2.416 57.716 55.300 0.001 0.000 1.082 139 M CB -0.386 32.218 32.600 0.006 0.000 1.388 139 M HN 0.478 nan 8.290 nan 0.000 0.419 140 R N -0.240 120.275 120.500 0.025 0.000 2.437 140 R HA 0.252 4.592 4.340 -0.001 0.000 0.257 140 R C 1.288 177.636 176.300 0.080 0.000 0.927 140 R CA 0.206 56.344 56.100 0.064 0.000 1.078 140 R CB -0.163 30.188 30.300 0.084 0.000 1.161 140 R HN 0.290 nan 8.270 nan 0.000 0.529 141 V N 1.232 121.177 119.914 0.051 0.000 3.461 141 V HA 0.118 4.237 4.120 -0.001 0.000 0.267 141 V C 2.094 178.204 176.094 0.027 0.000 1.186 141 V CA 1.209 63.540 62.300 0.051 0.000 1.154 141 V CB 0.194 32.030 31.823 0.022 0.000 0.802 141 V HN 0.493 nan 8.190 nan 0.000 0.474 142 A N 0.266 123.094 122.820 0.013 0.000 1.978 142 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 142 A C 2.281 179.840 177.584 -0.042 0.000 1.170 142 A CA 1.805 53.832 52.037 -0.017 0.000 0.636 142 A CB -1.016 17.972 19.000 -0.020 0.000 0.810 142 A HN 0.617 nan 8.150 nan 0.000 0.448 143 G N -0.290 108.501 108.800 -0.016 0.000 2.471 143 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.219 143 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.219 143 G C 1.320 176.193 174.900 -0.045 0.000 1.125 143 G CA 0.886 45.964 45.100 -0.036 0.000 0.775 143 G HN 0.385 nan 8.290 nan 0.000 0.548 144 I N 1.607 122.184 120.570 0.013 0.000 2.226 144 I HA -0.106 4.063 4.170 -0.001 0.000 0.245 144 I C 2.589 178.739 176.117 0.055 0.000 1.100 144 I CA 1.212 62.553 61.300 0.069 0.000 1.374 144 I CB -0.953 37.087 38.000 0.067 0.000 1.057 144 I HN 0.094 nan 8.210 nan 0.000 0.413 145 S N 0.519 116.216 115.700 -0.005 0.000 2.489 145 S HA 0.102 4.572 4.470 -0.001 0.000 0.228 145 S C 1.982 176.536 174.600 -0.078 0.000 0.995 145 S CA 0.429 58.632 58.200 0.005 0.000 0.934 145 S CB 0.026 63.237 63.200 0.017 0.000 0.771 145 S HN 0.374 nan 8.310 nan 0.000 0.522 146 L N 0.456 121.546 121.223 -0.221 0.000 2.270 146 L HA 0.134 4.474 4.340 -0.001 0.000 0.210 146 L C 2.530 179.276 176.870 -0.206 0.000 1.104 146 L CA 0.892 55.454 54.840 -0.462 0.000 0.804 146 L CB -0.454 41.176 42.059 -0.714 0.000 0.937 146 L HN 0.314 nan 8.230 nan 0.000 0.450 147 A N -1.217 121.400 122.820 -0.339 0.000 1.997 147 A HA 0.044 4.363 4.320 -0.001 0.000 0.212 147 A C 0.344 177.475 177.584 -0.756 0.000 1.178 147 A CA 0.433 51.946 52.037 -0.874 0.000 0.698 147 A CB -0.051 18.043 19.000 -1.511 0.000 0.842 147 A HN 0.253 nan 8.150 nan 0.000 0.458 148 Y N 0.191 120.366 120.300 -0.208 0.000 2.328 148 Y HA 0.333 4.882 4.550 -0.001 0.000 0.337 148 Y C 1.397 177.311 175.900 0.024 0.000 0.966 148 Y CA -0.027 58.034 58.100 -0.064 0.000 1.136 148 Y CB 1.880 40.330 38.460 -0.016 0.000 1.170 148 Y HN 0.228 nan 8.280 nan 0.000 0.470 149 S N -0.257 115.564 115.700 0.202 0.000 2.503 149 S HA 0.019 4.489 4.470 -0.001 0.000 0.215 149 S C 0.752 175.477 174.600 0.208 0.000 1.003 149 S CA -0.059 58.266 58.200 0.209 0.000 0.910 149 S CB 0.051 63.356 63.200 0.175 0.000 0.790 149 S HN 0.481 nan 8.310 nan 0.000 0.514 150 S N 1.106 116.896 115.700 0.150 0.000 2.513 150 S HA 0.380 4.849 4.470 -0.001 0.000 0.276 150 S C 1.042 175.579 174.600 -0.106 0.000 1.254 150 S CA -0.512 57.728 58.200 0.066 0.000 1.053 150 S CB 1.406 64.651 63.200 0.076 0.000 0.958 150 S HN 0.200 nan 8.310 nan 0.000 0.491 151 V N 4.434 124.212 119.914 -0.225 0.000 2.469 151 V HA -0.149 3.970 4.120 -0.001 0.000 0.251 151 V C 2.329 178.221 176.094 -0.338 0.000 1.064 151 V CA 2.087 64.097 62.300 -0.483 0.000 1.066 151 V CB -0.637 30.956 31.823 -0.383 0.000 0.667 151 V HN 0.951 nan 8.190 nan 0.000 0.461 152 Q N -0.903 118.779 119.800 -0.196 0.000 2.123 152 Q HA -0.159 4.180 4.340 -0.001 0.000 0.199 152 Q C 1.981 177.836 176.000 -0.242 0.000 0.966 152 Q CA 1.649 57.339 55.803 -0.187 0.000 0.845 152 Q CB -0.439 28.231 28.738 -0.113 0.000 0.907 152 Q HN 0.653 nan 8.270 nan 0.000 0.439 153 D N 0.212 120.502 120.400 -0.182 0.000 2.149 153 D HA -0.071 4.568 4.640 -0.001 0.000 0.201 153 D C 2.094 178.224 176.300 -0.283 0.000 0.972 153 D CA 0.526 54.393 54.000 -0.222 0.000 0.835 153 D CB 0.137 40.975 40.800 0.063 0.000 0.966 153 D HN -0.006 nan 8.370 nan 0.000 0.476 154 V N 1.129 120.915 119.914 -0.212 0.000 2.295 154 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 154 V C 2.467 178.403 176.094 -0.262 0.000 1.049 154 V CA 1.667 63.844 62.300 -0.205 0.000 1.024 154 V CB -0.454 31.196 31.823 -0.289 0.000 0.648 154 V HN 0.210 nan 8.190 nan 0.000 0.447 155 Q N -0.311 119.301 119.800 -0.312 0.000 2.046 155 Q HA -0.239 4.100 4.340 -0.001 0.000 0.200 155 Q C 2.404 178.196 176.000 -0.346 0.000 0.975 155 Q CA 1.766 57.394 55.803 -0.292 0.000 0.836 155 Q CB -0.272 28.302 28.738 -0.272 0.000 0.896 155 Q HN 0.558 nan 8.270 nan 0.000 0.428 156 K N 0.363 120.476 120.400 -0.480 0.000 2.009 156 K HA -0.164 4.156 4.320 -0.001 0.000 0.210 156 K C 1.631 177.773 176.600 -0.763 0.000 1.049 156 K CA 1.529 57.403 56.287 -0.689 0.000 0.929 156 K CB -0.053 31.845 32.500 -1.003 0.000 0.714 156 K HN 0.140 nan 8.250 nan 0.000 0.440 157 F N -0.086 119.562 119.950 -0.502 0.000 2.473 157 F HA 0.137 4.664 4.527 -0.001 0.000 0.294 157 F C 2.303 177.791 175.800 -0.520 0.000 1.103 157 F CA 0.230 57.822 58.000 -0.680 0.000 1.442 157 F CB -0.055 38.465 39.000 -0.801 0.000 1.097 157 F HN 0.092 nan 8.300 nan 0.000 0.547 158 A N 0.790 123.492 122.820 -0.196 0.000 1.902 158 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 158 A C 2.255 179.764 177.584 -0.125 0.000 1.181 158 A CA 1.815 53.776 52.037 -0.126 0.000 0.623 158 A CB -0.789 18.148 19.000 -0.106 0.000 0.818 158 A HN 0.341 nan 8.150 nan 0.000 0.443 159 R N -0.434 119.947 120.500 -0.199 0.000 2.083 159 R HA -0.090 4.250 4.340 -0.001 0.000 0.237 159 R C 1.961 178.141 176.300 -0.201 0.000 1.137 159 R CA 1.801 57.769 56.100 -0.220 0.000 0.951 159 R CB -0.388 29.698 30.300 -0.356 0.000 0.851 159 R HN 0.510 nan 8.270 nan 0.000 0.434 160 L N 0.565 121.632 121.223 -0.260 0.000 2.109 160 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 160 L C 2.729 179.684 176.870 0.140 0.000 1.086 160 L CA 1.296 56.074 54.840 -0.104 0.000 0.760 160 L CB -0.373 41.547 42.059 -0.231 0.000 0.910 160 L HN 0.375 nan 8.230 nan 0.000 0.437 161 S N 0.318 115.977 115.700 -0.068 0.000 2.368 161 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 161 S C 2.173 176.955 174.600 0.303 0.000 1.030 161 S CA 0.967 59.317 58.200 0.249 0.000 0.999 161 S CB -0.504 62.816 63.200 0.200 0.000 0.844 161 S HN 0.335 nan 8.310 nan 0.000 0.459 162 A N 1.425 124.357 122.820 0.187 0.000 1.933 162 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 162 A C 2.276 180.047 177.584 0.312 0.000 1.175 162 A CA 1.433 53.597 52.037 0.210 0.000 0.628 162 A CB -0.844 18.254 19.000 0.162 0.000 0.814 162 A HN 0.678 nan 8.150 nan 0.000 0.444 163 Q N -0.574 119.412 119.800 0.310 0.000 2.437 163 Q HA 0.031 4.371 4.340 -0.001 0.000 0.210 163 Q C 1.602 177.899 176.000 0.495 0.000 0.972 163 Q CA 0.552 56.580 55.803 0.376 0.000 0.903 163 Q CB -0.286 28.589 28.738 0.228 0.000 0.967 163 Q HN 0.695 nan 8.270 nan 0.000 0.486 164 L N -0.393 121.080 121.223 0.417 0.000 2.291 164 L HA -0.105 4.234 4.340 -0.001 0.000 0.214 164 L C 2.147 179.137 176.870 0.200 0.000 1.120 164 L CA 1.466 56.435 54.840 0.215 0.000 0.799 164 L CB -0.123 42.071 42.059 0.224 0.000 0.925 164 L HN 0.350 nan 8.230 nan 0.000 0.446 165 T N -6.677 108.028 114.554 0.251 0.000 2.980 165 T HA 0.102 4.451 4.350 -0.001 0.000 0.252 165 T C 0.290 174.990 174.700 -0.000 0.000 0.962 165 T CA -0.221 61.957 62.100 0.130 0.000 0.932 165 T CB 0.092 69.062 68.868 0.171 0.000 1.188 165 T HN 0.101 nan 8.240 nan 0.000 0.500 166 H N 0.900 120.047 119.070 0.129 0.000 2.675 166 H HA 0.792 5.347 4.556 -0.001 0.000 0.258 166 H C 0.789 176.252 175.328 0.224 0.000 1.271 166 H CA -0.176 55.955 56.048 0.137 0.000 1.462 166 H CB 1.203 31.035 29.762 0.117 0.000 1.467 166 H HN 0.332 nan 8.280 nan 0.000 0.501 167 A N 2.058 125.026 122.820 0.247 0.000 2.169 167 A HA 0.013 4.333 4.320 -0.001 0.000 0.212 167 A C 1.328 179.098 177.584 0.309 0.000 1.153 167 A CA 0.352 52.563 52.037 0.291 0.000 0.756 167 A CB 0.173 19.292 19.000 0.199 0.000 0.813 167 A HN 0.487 nan 8.150 nan 0.000 0.471 168 S N 0.340 116.158 115.700 0.196 0.000 2.548 168 S HA 0.249 4.718 4.470 -0.001 0.000 0.277 168 S C 1.546 176.039 174.600 -0.178 0.000 1.315 168 S CA 0.187 58.437 58.200 0.084 0.000 1.050 168 S CB 0.744 64.024 63.200 0.133 0.000 0.918 168 S HN 0.665 nan 8.310 nan 0.000 0.497 169 S N 5.294 120.712 115.700 -0.471 0.000 2.419 169 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 169 S C 1.728 176.015 174.600 -0.521 0.000 1.019 169 S CA 1.215 58.729 58.200 -1.143 0.000 0.982 169 S CB -0.740 62.103 63.200 -0.596 0.000 0.789 169 S HN 0.740 nan 8.310 nan 0.000 0.490 170 L N 1.410 122.550 121.223 -0.139 0.000 2.141 170 L HA 0.053 4.393 4.340 -0.001 0.000 0.209 170 L C 2.895 179.936 176.870 0.287 0.000 1.094 170 L CA 1.128 56.053 54.840 0.141 0.000 0.763 170 L CB -1.003 41.118 42.059 0.103 0.000 0.908 170 L HN 0.510 nan 8.230 nan 0.000 0.437 171 G N -0.100 108.812 108.800 0.186 0.000 2.424 171 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.214 171 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.214 171 G C 1.426 176.411 174.900 0.141 0.000 1.202 171 G CA 0.885 46.117 45.100 0.221 0.000 0.793 171 G HN 0.489 nan 8.290 nan 0.000 0.534 172 Y N 0.941 121.316 120.300 0.125 0.000 2.314 172 Y HA 0.111 4.661 4.550 -0.001 0.000 0.293 172 Y C 2.254 178.128 175.900 -0.043 0.000 1.129 172 Y CA 0.792 58.915 58.100 0.038 0.000 1.201 172 Y CB -0.774 37.710 38.460 0.040 0.000 0.999 172 Y HN 0.029 nan 8.280 nan 0.000 0.541 173 N N 1.114 119.762 118.700 -0.087 0.000 2.223 173 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 173 N C 2.070 177.275 175.510 -0.507 0.000 1.016 173 N CA 1.406 54.337 53.050 -0.197 0.000 0.863 173 N CB -0.775 37.604 38.487 -0.181 0.000 0.983 173 N HN 0.651 nan 8.380 nan 0.000 0.429 174 G N 0.390 108.926 108.800 -0.440 0.000 2.408 174 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 174 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 174 G C 1.641 176.432 174.900 -0.182 0.000 1.150 174 G CA 0.952 45.811 45.100 -0.402 0.000 0.776 174 G HN 0.418 nan 8.290 nan 0.000 0.542 175 A N 0.805 123.572 122.820 -0.089 0.000 1.930 175 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 175 A C 2.373 179.912 177.584 -0.075 0.000 1.175 175 A CA 1.165 53.169 52.037 -0.055 0.000 0.627 175 A CB -0.321 18.675 19.000 -0.007 0.000 0.815 175 A HN 0.381 nan 8.150 nan 0.000 0.443 176 I N -0.815 119.699 120.570 -0.093 0.000 2.226 176 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 176 I C 2.410 178.440 176.117 -0.144 0.000 1.100 176 I CA 1.232 62.459 61.300 -0.120 0.000 1.374 176 I CB -0.333 37.603 38.000 -0.107 0.000 1.057 176 I HN 0.381 nan 8.210 nan 0.000 0.413 177 L N 0.850 121.959 121.223 -0.189 0.000 2.083 177 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 177 L C 2.454 179.279 176.870 -0.076 0.000 1.083 177 L CA 1.891 56.643 54.840 -0.147 0.000 0.752 177 L CB -0.772 41.161 42.059 -0.209 0.000 0.899 177 L HN 0.223 nan 8.230 nan 0.000 0.433 178 Q N -0.099 119.659 119.800 -0.069 0.000 2.049 178 Q HA -0.068 4.271 4.340 -0.001 0.000 0.198 178 Q C 2.171 178.153 176.000 -0.030 0.000 0.971 178 Q CA 2.100 57.888 55.803 -0.026 0.000 0.833 178 Q CB -0.556 28.171 28.738 -0.020 0.000 0.896 178 Q HN 0.531 nan 8.270 nan 0.000 0.434 179 A N 0.615 123.406 122.820 -0.049 0.000 1.883 179 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 179 A C 2.204 179.761 177.584 -0.044 0.000 1.186 179 A CA 1.639 53.648 52.037 -0.048 0.000 0.624 179 A CB -0.961 17.998 19.000 -0.069 0.000 0.822 179 A HN 0.472 nan 8.150 nan 0.000 0.444 180 L N -0.973 120.200 121.223 -0.083 0.000 2.079 180 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 180 L C 3.078 179.934 176.870 -0.025 0.000 1.081 180 L CA 1.086 55.876 54.840 -0.083 0.000 0.752 180 L CB -0.498 41.479 42.059 -0.138 0.000 0.896 180 L HN 0.474 nan 8.230 nan 0.000 0.433 181 A N -0.617 122.190 122.820 -0.022 0.000 1.897 181 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 181 A C 2.302 179.909 177.584 0.037 0.000 1.181 181 A CA 1.442 53.491 52.037 0.020 0.000 0.620 181 A CB -0.641 18.414 19.000 0.091 0.000 0.821 181 A HN 0.176 nan 8.150 nan 0.000 0.443 182 V N -0.279 119.637 119.914 0.004 0.000 2.307 182 V HA -0.275 3.845 4.120 -0.001 0.000 0.245 182 V C 2.460 178.570 176.094 0.027 0.000 1.045 182 V CA 2.446 64.740 62.300 -0.009 0.000 1.024 182 V CB -1.111 30.695 31.823 -0.028 0.000 0.651 182 V HN 0.882 nan 8.190 nan 0.000 0.449 183 H N 0.268 119.304 119.070 -0.056 0.000 2.325 183 H HA -0.232 4.323 4.556 -0.001 0.000 0.293 183 H C 1.994 177.311 175.328 -0.019 0.000 1.106 183 H CA 2.376 58.399 56.048 -0.042 0.000 1.247 183 H CB -0.291 29.429 29.762 -0.071 0.000 1.359 183 H HN 0.338 nan 8.280 nan 0.000 0.488 184 L N -0.409 120.723 121.223 -0.152 0.000 2.156 184 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 184 L C 2.888 179.796 176.870 0.062 0.000 1.095 184 L CA 0.709 55.418 54.840 -0.220 0.000 0.770 184 L CB -0.674 41.088 42.059 -0.495 0.000 0.914 184 L HN 0.504 nan 8.230 nan 0.000 0.439 185 A N 0.382 123.313 122.820 0.185 0.000 1.933 185 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 185 A C 2.193 179.909 177.584 0.220 0.000 1.175 185 A CA 1.289 53.508 52.037 0.302 0.000 0.628 185 A CB -0.670 18.365 19.000 0.059 0.000 0.814 185 A HN 0.377 nan 8.150 nan 0.000 0.444 186 L N -0.576 120.693 121.223 0.076 0.000 2.349 186 L HA -0.228 4.111 4.340 -0.001 0.000 0.220 186 L C 2.331 179.234 176.870 0.055 0.000 1.130 186 L CA 1.159 56.037 54.840 0.063 0.000 0.791 186 L CB -0.421 41.661 42.059 0.038 0.000 0.918 186 L HN 0.554 nan 8.230 nan 0.000 0.444 187 Q N -0.288 119.535 119.800 0.039 0.000 2.403 187 Q HA 0.206 4.546 4.340 -0.001 0.000 0.203 187 Q C 1.153 177.202 176.000 0.081 0.000 0.932 187 Q CA 0.408 56.236 55.803 0.042 0.000 0.945 187 Q CB 0.439 29.181 28.738 0.006 0.000 1.045 187 Q HN 0.493 nan 8.270 nan 0.000 0.511 188 G N 1.794 110.665 108.800 0.119 0.000 2.642 188 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.231 188 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.231 188 G C -0.600 174.334 174.900 0.056 0.000 1.338 188 G CA -0.780 44.286 45.100 -0.058 0.000 0.883 188 G HN 0.234 nan 8.290 nan 0.000 0.570 189 E N 0.208 120.337 120.200 -0.118 0.000 3.056 189 E HA 0.256 4.605 4.350 -0.001 0.000 0.264 189 E C 0.275 176.994 176.600 0.199 0.000 0.899 189 E CA 1.528 57.948 56.400 0.033 0.000 0.966 189 E CB 0.524 30.214 29.700 -0.017 0.000 0.913 189 E HN 0.773 nan 8.360 nan 0.000 0.522 190 S N 1.235 117.125 115.700 0.317 0.000 2.570 190 S HA 0.307 4.776 4.470 -0.001 0.000 0.270 190 S C -0.841 173.871 174.600 0.187 0.000 1.149 190 S CA -0.453 57.906 58.200 0.265 0.000 0.837 190 S CB 1.184 64.659 63.200 0.458 0.000 1.124 190 S HN 0.484 nan 8.310 nan 0.000 0.465 191 S N 1.688 117.483 115.700 0.158 0.000 2.576 191 S HA 0.239 4.709 4.470 -0.001 0.000 0.276 191 S C 1.462 176.142 174.600 0.132 0.000 1.339 191 S CA 0.260 58.527 58.200 0.112 0.000 1.039 191 S CB 1.073 64.341 63.200 0.113 0.000 0.902 191 S HN 0.981 nan 8.310 nan 0.000 0.516 192 S N 1.756 117.466 115.700 0.018 0.000 2.383 192 S HA -0.178 4.291 4.470 -0.001 0.000 0.229 192 S C 1.463 176.131 174.600 0.115 0.000 1.030 192 S CA 1.083 59.284 58.200 0.001 0.000 1.002 192 S CB -0.798 62.336 63.200 -0.109 0.000 0.829 192 S HN 0.836 nan 8.310 nan 0.000 0.467 193 E N 1.004 121.263 120.200 0.099 0.000 2.033 193 E HA -0.267 4.083 4.350 -0.001 0.000 0.199 193 E C 2.105 178.792 176.600 0.145 0.000 1.011 193 E CA 1.829 58.293 56.400 0.106 0.000 0.815 193 E CB -0.428 29.323 29.700 0.086 0.000 0.755 193 E HN 0.771 nan 8.360 nan 0.000 0.451 194 H N -0.369 118.766 119.070 0.109 0.000 2.389 194 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 194 H C 1.817 177.230 175.328 0.142 0.000 1.081 194 H CA 1.486 57.599 56.048 0.109 0.000 1.345 194 H CB -0.216 29.610 29.762 0.107 0.000 1.393 194 H HN 0.103 nan 8.280 nan 0.000 0.520 195 F N 0.248 120.253 119.950 0.091 0.000 2.051 195 F HA -0.186 4.340 4.527 -0.001 0.000 0.296 195 F C 2.282 178.089 175.800 0.011 0.000 1.122 195 F CA 1.425 59.465 58.000 0.066 0.000 1.201 195 F CB -0.424 38.630 39.000 0.091 0.000 0.978 195 F HN 0.152 nan 8.300 nan 0.000 0.472 196 L N 0.211 121.592 121.223 0.263 0.000 2.042 196 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 196 L C 2.616 179.500 176.870 0.024 0.000 1.076 196 L CA 1.675 56.607 54.840 0.152 0.000 0.749 196 L CB -0.621 41.524 42.059 0.143 0.000 0.893 196 L HN 0.178 nan 8.230 nan 0.000 0.432 197 K N -0.514 119.866 120.400 -0.032 0.000 2.032 197 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 197 K C 2.103 178.610 176.600 -0.155 0.000 1.048 197 K CA 1.383 57.614 56.287 -0.093 0.000 0.927 197 K CB 0.013 32.439 32.500 -0.123 0.000 0.712 197 K HN 0.349 nan 8.250 nan 0.000 0.441 198 Q N 0.496 120.153 119.800 -0.239 0.000 2.061 198 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 198 Q C 2.328 178.268 176.000 -0.101 0.000 0.984 198 Q CA 1.368 57.038 55.803 -0.222 0.000 0.846 198 Q CB -0.183 28.413 28.738 -0.236 0.000 0.902 198 Q HN 0.388 nan 8.270 nan 0.000 0.421 199 L N 0.218 121.397 121.223 -0.074 0.000 2.046 199 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 199 L C 2.473 179.358 176.870 0.025 0.000 1.077 199 L CA 0.555 55.402 54.840 0.011 0.000 0.747 199 L CB -0.492 41.568 42.059 0.002 0.000 0.896 199 L HN 0.213 nan 8.230 nan 0.000 0.432 200 L N 0.276 121.496 121.223 -0.005 0.000 2.017 200 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 200 L C 2.375 179.220 176.870 -0.042 0.000 1.073 200 L CA 2.148 56.986 54.840 -0.002 0.000 0.745 200 L CB -1.170 40.888 42.059 -0.001 0.000 0.894 200 L HN 0.148 nan 8.230 nan 0.000 0.432 201 G N -1.489 107.241 108.800 -0.117 0.000 2.529 201 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.219 201 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.219 201 G C 1.412 176.205 174.900 -0.178 0.000 1.177 201 G CA 1.402 46.386 45.100 -0.193 0.000 0.773 201 G HN 0.626 nan 8.290 nan 0.000 0.573 202 H N -0.827 118.212 119.070 -0.051 0.000 2.357 202 H HA 0.060 4.615 4.556 -0.001 0.000 0.301 202 H C 2.759 178.060 175.328 -0.045 0.000 1.082 202 H CA 1.376 57.390 56.048 -0.056 0.000 1.342 202 H CB 0.047 29.764 29.762 -0.076 0.000 1.389 202 H HN 0.185 nan 8.280 nan 0.000 0.511 203 M N 0.182 119.829 119.600 0.079 0.000 2.254 203 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 203 M C 1.903 178.227 176.300 0.041 0.000 1.066 203 M CA 1.180 56.511 55.300 0.052 0.000 1.123 203 M CB -0.527 32.111 32.600 0.064 0.000 1.388 203 M HN 0.348 nan 8.290 nan 0.000 0.425 204 E N 0.506 120.718 120.200 0.020 0.000 2.077 204 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 204 E C 1.583 178.185 176.600 0.003 0.000 0.989 204 E CA 1.560 57.964 56.400 0.007 0.000 0.800 204 E CB -0.011 29.683 29.700 -0.011 0.000 0.746 204 E HN 0.530 nan 8.360 nan 0.000 0.452 205 D N 0.196 120.596 120.400 -0.000 0.000 2.117 205 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 205 D C 1.911 178.218 176.300 0.011 0.000 0.982 205 D CA 0.950 54.951 54.000 0.001 0.000 0.828 205 D CB -0.077 40.724 40.800 0.000 0.000 0.967 205 D HN 0.109 nan 8.370 nan 0.000 0.464 206 L N 0.007 121.244 121.223 0.022 0.000 2.093 206 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 206 L C 2.202 179.089 176.870 0.029 0.000 1.085 206 L CA 1.188 56.042 54.840 0.024 0.000 0.755 206 L CB -0.361 41.712 42.059 0.022 0.000 0.904 206 L HN 0.118 nan 8.230 nan 0.000 0.435 207 E N -0.348 119.869 120.200 0.029 0.000 2.502 207 E HA -0.033 4.317 4.350 -0.001 0.000 0.194 207 E C 1.992 178.596 176.600 0.007 0.000 1.062 207 E CA 0.404 56.819 56.400 0.025 0.000 0.867 207 E CB 0.070 29.793 29.700 0.037 0.000 0.888 207 E HN 0.494 nan 8.360 nan 0.000 0.510 208 G N 1.354 110.157 108.800 0.005 0.000 2.598 208 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.215 208 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.215 208 G C 0.351 175.251 174.900 -0.000 0.000 1.131 208 G CA -0.090 45.008 45.100 -0.002 0.000 0.785 208 G HN 0.159 nan 8.290 nan 0.000 0.539 209 D N -0.397 120.008 120.400 0.008 0.000 2.424 209 D HA 0.433 5.072 4.640 -0.001 0.000 0.244 209 D C 1.706 178.011 176.300 0.010 0.000 1.134 209 D CA 0.385 54.392 54.000 0.013 0.000 0.881 209 D CB 1.178 41.998 40.800 0.034 0.000 1.191 209 D HN -0.002 nan 8.370 nan 0.000 0.445 210 A N 3.228 126.052 122.820 0.006 0.000 1.917 210 A HA -0.296 4.023 4.320 -0.001 0.000 0.219 210 A C 1.965 179.554 177.584 0.007 0.000 1.182 210 A CA 1.977 54.015 52.037 0.003 0.000 0.633 210 A CB -0.790 18.211 19.000 0.002 0.000 0.819 210 A HN 0.699 nan 8.150 nan 0.000 0.448 211 Q N 0.093 119.908 119.800 0.026 0.000 2.079 211 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 211 Q C 2.251 178.257 176.000 0.010 0.000 0.974 211 Q CA 2.137 57.963 55.803 0.038 0.000 0.840 211 Q CB -0.469 28.326 28.738 0.095 0.000 0.898 211 Q HN 0.593 nan 8.270 nan 0.000 0.430 212 S N -0.872 114.832 115.700 0.006 0.000 2.356 212 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 212 S C 1.920 176.492 174.600 -0.048 0.000 1.032 212 S CA 1.295 59.474 58.200 -0.034 0.000 1.005 212 S CB -0.457 62.737 63.200 -0.010 0.000 0.867 212 S HN 0.261 nan 8.310 nan 0.000 0.449 213 V N 2.047 121.942 119.914 -0.032 0.000 2.343 213 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 213 V C 2.176 178.240 176.094 -0.050 0.000 1.051 213 V CA 1.526 63.800 62.300 -0.043 0.000 1.036 213 V CB -0.665 31.140 31.823 -0.030 0.000 0.654 213 V HN 0.408 nan 8.190 nan 0.000 0.451 214 L N -0.427 120.775 121.223 -0.035 0.000 2.056 214 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 214 L C 2.357 179.201 176.870 -0.044 0.000 1.078 214 L CA 1.451 56.272 54.840 -0.032 0.000 0.749 214 L CB -0.689 41.363 42.059 -0.013 0.000 0.901 214 L HN 0.328 nan 8.230 nan 0.000 0.433 215 D N 0.231 120.601 120.400 -0.051 0.000 2.117 215 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 215 D C 2.221 178.448 176.300 -0.122 0.000 0.987 215 D CA 1.504 55.464 54.000 -0.067 0.000 0.829 215 D CB -0.071 40.687 40.800 -0.069 0.000 0.961 215 D HN 0.296 nan 8.370 nan 0.000 0.460 216 A N 0.904 123.633 122.820 -0.151 0.000 1.858 216 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 216 A C 2.189 179.671 177.584 -0.170 0.000 1.190 216 A CA 1.783 53.694 52.037 -0.210 0.000 0.617 216 A CB -0.569 18.310 19.000 -0.202 0.000 0.827 216 A HN 0.159 nan 8.150 nan 0.000 0.443 217 R N 0.311 120.742 120.500 -0.116 0.000 2.096 217 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 217 R C 2.117 178.370 176.300 -0.079 0.000 1.127 217 R CA 1.924 57.969 56.100 -0.091 0.000 0.968 217 R CB -0.295 29.966 30.300 -0.065 0.000 0.861 217 R HN 0.779 nan 8.270 nan 0.000 0.440 218 E N 0.161 120.319 120.200 -0.069 0.000 2.285 218 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 218 E C 1.683 178.250 176.600 -0.056 0.000 0.997 218 E CA 0.503 56.875 56.400 -0.046 0.000 0.845 218 E CB -0.037 29.650 29.700 -0.022 0.000 0.782 218 E HN 0.367 nan 8.360 nan 0.000 0.491 219 L N 0.645 121.807 121.223 -0.103 0.000 2.552 219 L HA 0.106 4.445 4.340 -0.001 0.000 0.227 219 L C 1.126 177.915 176.870 -0.135 0.000 1.146 219 L CA 0.847 55.607 54.840 -0.133 0.000 0.858 219 L CB -0.595 41.307 42.059 -0.261 0.000 0.969 219 L HN 0.538 nan 8.230 nan 0.000 0.451 220 G N 0.613 109.341 108.800 -0.121 0.000 2.272 220 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.280 220 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.280 220 G C 0.532 175.343 174.900 -0.148 0.000 1.067 220 G CA 0.457 45.491 45.100 -0.110 0.000 0.902 220 G HN 0.396 nan 8.290 nan 0.000 0.500 221 M N -0.678 118.804 119.600 -0.197 0.000 2.313 221 M HA 0.228 4.708 4.480 -0.001 0.000 0.273 221 M C 0.769 176.951 176.300 -0.197 0.000 1.049 221 M CA 0.323 55.477 55.300 -0.244 0.000 1.004 221 M CB 0.187 32.546 32.600 -0.402 0.000 1.461 221 M HN 0.330 nan 8.290 nan 0.000 0.514 222 E N 2.852 122.962 120.200 -0.151 0.000 2.131 222 E HA -0.201 4.149 4.350 -0.001 0.000 0.166 222 E C -0.523 176.000 176.600 -0.129 0.000 1.514 222 E CA 0.916 57.245 56.400 -0.119 0.000 0.646 222 E CB -1.970 27.676 29.700 -0.089 0.000 1.051 222 E HN 0.583 nan 8.360 nan 0.000 0.315 223 E N 0.062 120.174 120.200 -0.147 0.000 8.629 223 E HA -0.362 3.987 4.350 -0.001 0.000 0.466 223 E C -0.256 176.286 176.600 -0.097 0.000 1.122 223 E CA 1.086 57.416 56.400 -0.118 0.000 1.948 223 E CB -0.225 29.427 29.700 -0.081 0.000 1.005 223 E HN 0.693 nan 8.360 nan 0.000 0.368 224 R N -1.016 119.442 120.500 -0.069 0.000 3.405 224 R HA -0.152 4.187 4.340 -0.001 0.000 0.258 224 R C -1.481 174.778 176.300 -0.068 0.000 1.030 224 R CA 0.906 56.983 56.100 -0.038 0.000 0.691 224 R CB -1.507 28.777 30.300 -0.026 0.000 1.093 224 R HN 0.529 nan 8.270 nan 0.000 0.448 225 P HA -0.178 nan 4.420 nan 0.000 0.219 225 P C 0.938 178.102 177.300 -0.227 0.000 1.150 225 P CA 1.258 64.207 63.100 -0.252 0.000 0.814 225 P CB -0.020 31.400 31.700 -0.467 0.000 0.787 226 Y N 1.114 121.396 120.300 -0.031 0.000 2.220 226 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 226 Y C 2.873 178.780 175.900 0.013 0.000 1.129 226 Y CA 1.588 59.696 58.100 0.014 0.000 1.161 226 Y CB -1.192 37.282 38.460 0.023 0.000 0.997 226 Y HN -0.037 nan 8.280 nan 0.000 0.522 227 S N -0.746 115.038 115.700 0.141 0.000 2.368 227 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 227 S C 2.262 176.888 174.600 0.043 0.000 1.030 227 S CA 1.387 59.633 58.200 0.076 0.000 0.999 227 S CB -0.587 62.638 63.200 0.042 0.000 0.844 227 S HN 0.359 nan 8.310 nan 0.000 0.459 228 S N 1.405 117.111 115.700 0.010 0.000 2.353 228 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 228 S C 2.040 176.645 174.600 0.008 0.000 1.035 228 S CA 1.218 59.412 58.200 -0.010 0.000 1.025 228 S CB -0.210 62.961 63.200 -0.050 0.000 0.902 228 S HN 0.444 nan 8.310 nan 0.000 0.440 229 R N 0.473 120.981 120.500 0.014 0.000 2.092 229 R HA 0.066 4.405 4.340 -0.001 0.000 0.231 229 R C 2.265 178.613 176.300 0.081 0.000 1.119 229 R CA 0.955 57.078 56.100 0.038 0.000 0.970 229 R CB -0.411 29.914 30.300 0.041 0.000 0.864 229 R HN 0.353 nan 8.270 nan 0.000 0.440 230 L N 0.757 122.042 121.223 0.105 0.000 2.131 230 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 230 L C 2.182 179.105 176.870 0.088 0.000 1.092 230 L CA 1.434 56.343 54.840 0.115 0.000 0.759 230 L CB -0.270 41.858 42.059 0.115 0.000 0.903 230 L HN 0.153 nan 8.230 nan 0.000 0.435 231 K N 0.070 120.506 120.400 0.060 0.000 2.097 231 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 231 K C 2.109 178.736 176.600 0.045 0.000 1.050 231 K CA 1.070 57.384 56.287 0.045 0.000 0.938 231 K CB 0.009 32.524 32.500 0.025 0.000 0.718 231 K HN 0.247 nan 8.250 nan 0.000 0.442 232 K N 0.920 121.343 120.400 0.038 0.000 2.057 232 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 232 K C 2.042 178.673 176.600 0.052 0.000 1.049 232 K CA 1.175 57.478 56.287 0.027 0.000 0.931 232 K CB -0.142 32.361 32.500 0.004 0.000 0.714 232 K HN 0.064 nan 8.250 nan 0.000 0.440 233 I N 0.853 121.479 120.570 0.093 0.000 2.194 233 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 233 I C 2.473 178.700 176.117 0.183 0.000 1.093 233 I CA 1.522 62.934 61.300 0.187 0.000 1.355 233 I CB -0.751 37.391 38.000 0.237 0.000 1.046 233 I HN 0.346 nan 8.210 nan 0.000 0.413 234 G N -0.059 108.814 108.800 0.121 0.000 2.469 234 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 234 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 234 G C 1.638 176.586 174.900 0.080 0.000 1.150 234 G CA 0.635 45.790 45.100 0.091 0.000 0.763 234 G HN 0.310 nan 8.290 nan 0.000 0.561 235 E N -0.022 120.219 120.200 0.069 0.000 2.158 235 E HA 0.057 4.406 4.350 -0.001 0.000 0.191 235 E C 2.760 179.399 176.600 0.065 0.000 0.982 235 E CA 0.198 56.629 56.400 0.052 0.000 0.823 235 E CB -0.084 29.635 29.700 0.030 0.000 0.766 235 E HN 0.455 nan 8.360 nan 0.000 0.468 236 L N 0.409 121.685 121.223 0.088 0.000 2.046 236 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 236 L C 2.581 179.578 176.870 0.213 0.000 1.077 236 L CA 0.851 55.766 54.840 0.125 0.000 0.747 236 L CB -0.463 41.617 42.059 0.036 0.000 0.896 236 L HN 0.105 nan 8.230 nan 0.000 0.432 237 L N -0.319 121.043 121.223 0.231 0.000 2.191 237 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 237 L C 1.377 178.278 176.870 0.051 0.000 1.103 237 L CA 0.940 55.850 54.840 0.116 0.000 0.769 237 L CB -0.466 41.620 42.059 0.045 0.000 0.908 237 L HN 0.280 nan 8.230 nan 0.000 0.438 238 D N -1.162 119.271 120.400 0.055 0.000 2.339 238 D HA 0.017 4.656 4.640 -0.001 0.000 0.217 238 D C 0.493 176.812 176.300 0.032 0.000 1.050 238 D CA 0.304 54.324 54.000 0.033 0.000 0.856 238 D CB 0.153 40.972 40.800 0.031 0.000 0.922 238 D HN 0.285 nan 8.370 nan 0.000 0.518 239 Q N 0.235 120.062 119.800 0.045 0.000 2.274 239 Q HA 0.493 4.833 4.340 -0.001 0.000 0.256 239 Q C 0.992 177.012 176.000 0.033 0.000 0.927 239 Q CA -0.523 55.303 55.803 0.037 0.000 0.939 239 Q CB 1.907 30.670 28.738 0.041 0.000 1.201 239 Q HN 0.065 nan 8.270 nan 0.000 0.426 240 A N 2.983 125.816 122.820 0.021 0.000 1.859 240 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 240 A C 0.722 178.316 177.584 0.017 0.000 1.242 240 A CA 2.055 54.100 52.037 0.014 0.000 0.661 240 A CB -0.367 18.641 19.000 0.012 0.000 0.842 240 A HN 0.724 nan 8.150 nan 0.000 0.455 241 S N -1.757 113.958 115.700 0.024 0.000 2.659 241 S HA 0.622 5.091 4.470 -0.001 0.000 0.312 241 S C -0.948 173.679 174.600 0.045 0.000 1.114 241 S CA -0.769 57.450 58.200 0.031 0.000 1.063 241 S CB 1.602 64.818 63.200 0.026 0.000 0.996 241 S HN 0.449 nan 8.310 nan 0.000 0.478 242 V N 3.521 123.476 119.914 0.068 0.000 2.459 242 V HA 0.627 4.747 4.120 -0.001 0.000 0.295 242 V C 0.877 177.031 176.094 0.099 0.000 1.029 242 V CA -0.513 61.834 62.300 0.078 0.000 0.874 242 V CB 1.696 33.586 31.823 0.112 0.000 0.985 242 V HN 1.090 nan 8.190 nan 0.000 0.438 243 T N 2.171 116.768 114.554 0.073 0.000 2.847 243 T HA 0.358 4.707 4.350 -0.001 0.000 0.279 243 T C 1.129 175.881 174.700 0.087 0.000 0.984 243 T CA -0.402 61.746 62.100 0.081 0.000 0.988 243 T CB 1.109 70.006 68.868 0.047 0.000 1.040 243 T HN 0.521 nan 8.240 nan 0.000 0.528 244 R N 0.402 120.950 120.500 0.081 0.000 2.073 244 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 244 R C 2.518 178.819 176.300 0.001 0.000 1.134 244 R CA 1.961 58.082 56.100 0.035 0.000 0.952 244 R CB -0.406 29.885 30.300 -0.015 0.000 0.850 244 R HN 0.786 nan 8.270 nan 0.000 0.433 245 E N 0.500 120.703 120.200 0.004 0.000 2.097 245 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 245 E C 1.812 178.405 176.600 -0.012 0.000 1.000 245 E CA 1.595 57.993 56.400 -0.004 0.000 0.804 245 E CB -0.058 29.643 29.700 0.002 0.000 0.740 245 E HN 0.419 nan 8.360 nan 0.000 0.454 246 E N 0.169 120.365 120.200 -0.008 0.000 2.047 246 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 246 E C 2.199 178.764 176.600 -0.059 0.000 0.987 246 E CA 1.251 57.637 56.400 -0.023 0.000 0.799 246 E CB -0.031 29.663 29.700 -0.011 0.000 0.752 246 E HN 0.062 nan 8.360 nan 0.000 0.449 247 V N 1.007 120.876 119.914 -0.075 0.000 2.287 247 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 247 V C 2.353 178.383 176.094 -0.107 0.000 1.053 247 V CA 1.472 63.676 62.300 -0.161 0.000 1.027 247 V CB -0.486 31.253 31.823 -0.140 0.000 0.646 247 V HN 0.141 nan 8.190 nan 0.000 0.447 248 V N -0.706 119.171 119.914 -0.061 0.000 2.407 248 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 248 V C 2.625 178.699 176.094 -0.033 0.000 1.055 248 V CA 2.319 64.594 62.300 -0.041 0.000 1.049 248 V CB -0.550 31.255 31.823 -0.031 0.000 0.662 248 V HN 0.548 nan 8.190 nan 0.000 0.455 249 S N -0.917 114.763 115.700 -0.033 0.000 2.368 249 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 249 S C 1.962 176.544 174.600 -0.030 0.000 1.029 249 S CA 1.479 59.664 58.200 -0.025 0.000 0.988 249 S CB -0.131 63.056 63.200 -0.022 0.000 0.838 249 S HN 0.692 nan 8.310 nan 0.000 0.462 250 E N -0.035 120.137 120.200 -0.048 0.000 2.170 250 E HA 0.083 4.432 4.350 -0.001 0.000 0.191 250 E C 1.705 178.278 176.600 -0.045 0.000 0.981 250 E CA 0.679 57.049 56.400 -0.050 0.000 0.830 250 E CB 0.078 29.737 29.700 -0.067 0.000 0.775 250 E HN 0.459 nan 8.360 nan 0.000 0.470 251 L N -0.934 120.257 121.223 -0.052 0.000 2.577 251 L HA 0.300 4.639 4.340 -0.001 0.000 0.225 251 L C 1.003 177.874 176.870 0.002 0.000 1.053 251 L CA 0.296 55.121 54.840 -0.024 0.000 0.866 251 L CB 0.518 42.552 42.059 -0.042 0.000 1.132 251 L HN 0.102 nan 8.230 nan 0.000 0.486 252 G N 1.948 110.741 108.800 -0.011 0.000 2.612 252 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 252 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 252 G C -0.598 174.297 174.900 -0.008 0.000 1.274 252 G CA -0.109 44.989 45.100 -0.004 0.000 0.849 252 G HN 0.364 nan 8.290 nan 0.000 0.595 253 N N -0.363 118.330 118.700 -0.012 0.000 2.471 253 N HA 0.449 5.188 4.740 -0.001 0.000 0.270 253 N C 0.484 175.986 175.510 -0.014 0.000 1.490 253 N CA 0.837 53.880 53.050 -0.011 0.000 0.850 253 N CB 0.490 38.968 38.487 -0.016 0.000 1.411 253 N HN 1.328 nan 8.380 nan 0.000 0.488 254 G N 0.132 108.914 108.800 -0.030 0.000 2.705 254 G HA2 0.529 4.488 3.960 -0.001 0.000 0.299 254 G HA3 0.529 4.488 3.960 -0.001 0.000 0.299 254 G C 0.527 175.394 174.900 -0.055 0.000 1.315 254 G CA -0.729 44.348 45.100 -0.037 0.000 1.045 254 G HN 0.044 nan 8.290 nan 0.000 0.517 255 I N 1.167 121.706 120.570 -0.051 0.000 2.761 255 I HA 0.125 4.294 4.170 -0.001 0.000 0.261 255 I C 2.094 178.151 176.117 -0.100 0.000 1.198 255 I CA 0.553 61.823 61.300 -0.049 0.000 1.482 255 I CB -0.337 37.652 38.000 -0.019 0.000 1.100 255 I HN 0.395 nan 8.210 nan 0.000 0.445 256 A N 0.708 123.409 122.820 -0.198 0.000 2.511 256 A HA 0.402 4.721 4.320 -0.001 0.000 0.242 256 A C 1.821 179.140 177.584 -0.440 0.000 1.069 256 A CA 0.481 52.282 52.037 -0.395 0.000 0.763 256 A CB 0.119 18.534 19.000 -0.974 0.000 1.001 256 A HN 0.380 nan 8.150 nan 0.000 0.498 257 A N 2.346 125.021 122.820 -0.241 0.000 1.948 257 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 257 A C 1.557 179.167 177.584 0.043 0.000 1.177 257 A CA 2.116 54.141 52.037 -0.020 0.000 0.636 257 A CB -0.950 18.156 19.000 0.177 0.000 0.815 257 A HN 1.445 nan 8.150 nan 0.000 0.449 258 F N -0.591 119.396 119.950 0.062 0.000 2.661 258 F HA 0.178 4.705 4.527 -0.001 0.000 0.298 258 F C 1.400 177.147 175.800 -0.088 0.000 1.137 258 F CA 0.873 58.751 58.000 -0.204 0.000 1.454 258 F CB -0.382 38.260 39.000 -0.597 0.000 1.103 258 F HN 0.257 nan 8.300 nan 0.000 0.577 259 E N 0.310 120.369 120.200 -0.235 0.000 2.501 259 E HA 0.103 4.452 4.350 -0.001 0.000 0.201 259 E C 1.174 177.750 176.600 -0.041 0.000 1.016 259 E CA 0.615 56.962 56.400 -0.088 0.000 0.920 259 E CB 0.200 29.817 29.700 -0.139 0.000 1.023 259 E HN 0.562 nan 8.360 nan 0.000 0.474 260 S N -1.303 114.391 115.700 -0.010 0.000 3.171 260 S HA 0.032 4.502 4.470 -0.001 0.000 0.258 260 S C 1.923 176.569 174.600 0.078 0.000 1.083 260 S CA -0.117 58.098 58.200 0.024 0.000 0.801 260 S CB -0.133 63.066 63.200 -0.002 0.000 0.831 260 S HN 0.027 nan 8.310 nan 0.000 0.462 261 V N 3.800 123.782 119.914 0.112 0.000 2.261 261 V HA -0.004 4.115 4.120 -0.001 0.000 0.246 261 V C -0.805 175.390 176.094 0.169 0.000 1.047 261 V CA 2.108 64.489 62.300 0.135 0.000 1.015 261 V CB -1.677 30.234 31.823 0.146 0.000 0.642 261 V HN 0.354 nan 8.190 nan 0.000 0.446 262 P HA -0.092 nan 4.420 nan 0.000 0.218 262 P C 1.755 179.173 177.300 0.196 0.000 1.149 262 P CA 1.513 64.738 63.100 0.209 0.000 0.817 262 P CB -0.221 31.602 31.700 0.204 0.000 0.785 263 T N -0.349 114.299 114.554 0.156 0.000 2.746 263 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 263 T C 1.937 176.765 174.700 0.214 0.000 1.039 263 T CA 1.704 63.901 62.100 0.162 0.000 1.142 263 T CB -1.007 67.915 68.868 0.091 0.000 0.866 263 T HN 0.054 nan 8.240 nan 0.000 0.444 264 A N 1.161 124.083 122.820 0.170 0.000 1.908 264 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 264 A C 2.294 180.004 177.584 0.209 0.000 1.181 264 A CA 1.341 53.479 52.037 0.169 0.000 0.627 264 A CB -0.813 18.259 19.000 0.119 0.000 0.818 264 A HN 0.544 nan 8.150 nan 0.000 0.445 265 I N -2.173 118.527 120.570 0.217 0.000 2.252 265 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 265 I C 2.457 178.729 176.117 0.259 0.000 1.102 265 I CA 1.650 63.101 61.300 0.252 0.000 1.385 265 I CB -0.437 37.715 38.000 0.253 0.000 1.064 265 I HN 0.543 nan 8.210 nan 0.000 0.414 266 Y N 1.123 121.513 120.300 0.150 0.000 2.165 266 Y HA -0.328 4.221 4.550 -0.001 0.000 0.286 266 Y C 2.685 178.652 175.900 0.111 0.000 1.155 266 Y CA 1.533 59.701 58.100 0.114 0.000 1.164 266 Y CB -0.436 38.092 38.460 0.114 0.000 0.978 266 Y HN 0.186 nan 8.280 nan 0.000 0.513 267 C N -0.061 119.386 119.300 0.245 0.000 2.432 267 C HA -0.185 4.274 4.460 -0.001 0.000 0.277 267 C C 2.531 177.548 174.990 0.045 0.000 1.249 267 C CA 1.123 60.271 59.018 0.216 0.000 1.725 267 C CB -1.887 26.045 27.740 0.320 0.000 2.028 267 C HN 0.749 nan 8.230 nan 0.000 0.477 268 F N 1.687 121.610 119.950 -0.046 0.000 2.065 268 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 268 F C 2.057 177.705 175.800 -0.253 0.000 1.112 268 F CA 1.762 59.685 58.000 -0.129 0.000 1.212 268 F CB -0.632 38.266 39.000 -0.170 0.000 0.975 268 F HN 0.137 nan 8.300 nan 0.000 0.476 269 L N -0.217 120.698 121.223 -0.514 0.000 2.072 269 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 269 L C 2.753 179.288 176.870 -0.559 0.000 1.079 269 L CA 1.370 55.822 54.840 -0.646 0.000 0.752 269 L CB -0.774 41.066 42.059 -0.366 0.000 0.906 269 L HN 0.103 nan 8.230 nan 0.000 0.436 270 R N -0.038 120.088 120.500 -0.622 0.000 2.091 270 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 270 R C 2.017 178.046 176.300 -0.450 0.000 1.136 270 R CA 1.953 57.677 56.100 -0.628 0.000 0.959 270 R CB -0.334 29.409 30.300 -0.928 0.000 0.856 270 R HN 0.392 nan 8.270 nan 0.000 0.437 271 C N 0.430 119.489 119.300 -0.402 0.000 2.626 271 C HA 0.185 4.645 4.460 -0.001 0.000 0.266 271 C C 2.165 177.026 174.990 -0.216 0.000 1.317 271 C CA -0.165 58.687 59.018 -0.275 0.000 1.716 271 C CB -0.871 26.773 27.740 -0.160 0.000 1.819 271 C HN 0.535 nan 8.230 nan 0.000 0.578 272 M N 0.374 119.796 119.600 -0.297 0.000 2.446 272 M HA -0.030 4.450 4.480 -0.001 0.000 0.263 272 M C 0.512 176.741 176.300 -0.118 0.000 1.066 272 M CA 1.341 56.531 55.300 -0.183 0.000 1.087 272 M CB -0.114 32.305 32.600 -0.302 0.000 1.406 272 M HN 0.334 nan 8.290 nan 0.000 0.459 273 E N 0.587 120.693 120.200 -0.157 0.000 2.221 273 E HA 0.407 4.757 4.350 -0.001 0.000 0.268 273 E C -2.303 174.228 176.600 -0.114 0.000 0.933 273 E CA -2.007 54.323 56.400 -0.118 0.000 0.809 273 E CB 0.896 30.522 29.700 -0.124 0.000 1.190 273 E HN -0.047 nan 8.360 nan 0.000 0.406 274 P HA 0.058 nan 4.420 nan 0.000 0.271 274 P C -0.513 176.743 177.300 -0.073 0.000 1.244 274 P CA 0.059 63.122 63.100 -0.062 0.000 0.793 274 P CB 0.656 32.333 31.700 -0.038 0.000 0.984 275 D N -0.169 120.202 120.400 -0.048 0.000 2.936 275 D HA 0.276 4.915 4.640 -0.001 0.000 0.238 275 D C -2.133 174.167 176.300 0.001 0.000 1.248 275 D CA -2.328 51.646 54.000 -0.043 0.000 0.903 275 D CB 1.347 42.106 40.800 -0.069 0.000 1.544 275 D HN -0.062 nan 8.370 nan 0.000 0.543 276 P HA -0.069 nan 4.420 nan 0.000 0.218 276 P C 0.850 178.175 177.300 0.041 0.000 1.149 276 P CA 0.875 63.989 63.100 0.022 0.000 0.817 276 P CB 0.360 32.070 31.700 0.017 0.000 0.785 277 E N -0.539 119.688 120.200 0.045 0.000 2.267 277 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 277 E C 0.603 177.249 176.600 0.077 0.000 0.998 277 E CA 0.729 57.166 56.400 0.062 0.000 0.830 277 E CB -0.192 29.552 29.700 0.073 0.000 0.751 277 E HN 0.367 nan 8.360 nan 0.000 0.491 278 I N 2.180 122.799 120.570 0.081 0.000 2.359 278 I HA 0.194 4.364 4.170 -0.001 0.000 0.284 278 I C -2.400 173.835 176.117 0.197 0.000 1.018 278 I CA -2.471 58.895 61.300 0.111 0.000 1.173 278 I CB 1.453 39.486 38.000 0.055 0.000 1.326 278 I HN -0.319 nan 8.210 nan 0.000 0.462 279 P HA -0.103 nan 4.420 nan 0.000 0.263 279 P C 0.811 178.235 177.300 0.207 0.000 1.168 279 P CA 0.356 63.592 63.100 0.226 0.000 0.759 279 P CB 0.566 32.392 31.700 0.210 0.000 0.782 280 S N 2.306 118.045 115.700 0.065 0.000 2.607 280 S HA -0.026 4.444 4.470 -0.001 0.000 0.224 280 S C 1.650 176.226 174.600 -0.040 0.000 0.969 280 S CA 0.577 58.791 58.200 0.023 0.000 0.927 280 S CB -0.708 62.491 63.200 -0.002 0.000 0.772 280 S HN 0.441 nan 8.310 nan 0.000 0.533 281 A N 0.412 123.153 122.820 -0.132 0.000 2.119 281 A HA 0.330 4.649 4.320 -0.001 0.000 0.217 281 A C 0.367 177.775 177.584 -0.293 0.000 1.153 281 A CA 0.112 52.003 52.037 -0.244 0.000 0.692 281 A CB -0.560 18.224 19.000 -0.359 0.000 0.799 281 A HN 0.532 nan 8.150 nan 0.000 0.458 282 F N 1.293 121.203 119.950 -0.065 0.000 2.399 282 F HA 0.322 4.848 4.527 -0.001 0.000 0.342 282 F C 0.926 176.633 175.800 -0.155 0.000 1.106 282 F CA -1.013 56.920 58.000 -0.112 0.000 1.196 282 F CB 0.541 39.505 39.000 -0.059 0.000 1.163 282 F HN 0.331 nan 8.300 nan 0.000 0.547 283 N N -0.125 118.553 118.700 -0.038 0.000 2.364 283 N HA 0.142 4.882 4.740 -0.001 0.000 0.264 283 N C 0.488 175.872 175.510 -0.211 0.000 1.263 283 N CA -0.416 52.540 53.050 -0.156 0.000 0.959 283 N CB 0.120 38.473 38.487 -0.223 0.000 1.204 283 N HN 0.406 nan 8.380 nan 0.000 0.550 284 S N -0.884 114.594 115.700 -0.370 0.000 2.406 284 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 284 S C 1.605 175.934 174.600 -0.451 0.000 1.020 284 S CA 0.302 58.246 58.200 -0.427 0.000 0.965 284 S CB -0.564 62.288 63.200 -0.580 0.000 0.798 284 S HN 0.551 nan 8.310 nan 0.000 0.488 285 L N 1.445 122.310 121.223 -0.597 0.000 2.056 285 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 285 L C 2.344 179.145 176.870 -0.115 0.000 1.078 285 L CA 1.491 56.191 54.840 -0.234 0.000 0.749 285 L CB -0.317 41.644 42.059 -0.162 0.000 0.901 285 L HN 0.273 nan 8.230 nan 0.000 0.433 286 Q N -0.498 119.161 119.800 -0.235 0.000 2.046 286 Q HA -0.267 4.072 4.340 -0.001 0.000 0.200 286 Q C 2.336 178.293 176.000 -0.072 0.000 0.975 286 Q CA 1.867 57.518 55.803 -0.253 0.000 0.836 286 Q CB -0.251 28.236 28.738 -0.418 0.000 0.896 286 Q HN 0.450 nan 8.270 nan 0.000 0.428 287 R N 0.156 120.606 120.500 -0.084 0.000 2.103 287 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 287 R C 2.064 178.378 176.300 0.024 0.000 1.142 287 R CA 1.990 58.060 56.100 -0.050 0.000 0.960 287 R CB -0.235 30.033 30.300 -0.053 0.000 0.858 287 R HN 0.192 nan 8.270 nan 0.000 0.439 288 T N 0.937 115.517 114.554 0.043 0.000 2.746 288 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 288 T C 1.714 176.504 174.700 0.151 0.000 1.039 288 T CA 1.400 63.574 62.100 0.124 0.000 1.142 288 T CB -0.066 68.910 68.868 0.180 0.000 0.866 288 T HN 0.182 nan 8.240 nan 0.000 0.444 289 L N -0.085 121.222 121.223 0.140 0.000 2.131 289 L HA 0.088 4.427 4.340 -0.001 0.000 0.206 289 L C 2.361 179.274 176.870 0.072 0.000 1.087 289 L CA 0.814 55.739 54.840 0.140 0.000 0.767 289 L CB -0.484 41.711 42.059 0.226 0.000 0.917 289 L HN 0.227 nan 8.230 nan 0.000 0.441 290 I N -1.126 119.476 120.570 0.053 0.000 2.142 290 I HA -0.362 3.807 4.170 -0.001 0.000 0.240 290 I C 2.552 178.656 176.117 -0.020 0.000 1.078 290 I CA 1.722 62.992 61.300 -0.049 0.000 1.343 290 I CB -0.361 37.554 38.000 -0.141 0.000 1.046 290 I HN 0.164 nan 8.210 nan 0.000 0.405 291 Y N 1.604 121.872 120.300 -0.054 0.000 2.200 291 Y HA -0.310 4.239 4.550 -0.001 0.000 0.290 291 Y C 2.910 178.808 175.900 -0.003 0.000 1.137 291 Y CA 1.719 59.803 58.100 -0.028 0.000 1.163 291 Y CB -0.370 38.083 38.460 -0.012 0.000 0.988 291 Y HN 0.272 nan 8.280 nan 0.000 0.518 292 S N 0.131 115.857 115.700 0.043 0.000 2.374 292 S HA -0.264 4.205 4.470 -0.001 0.000 0.227 292 S C 1.994 176.532 174.600 -0.104 0.000 1.037 292 S CA 1.867 60.059 58.200 -0.012 0.000 1.024 292 S CB -1.174 62.079 63.200 0.087 0.000 0.861 292 S HN 0.560 nan 8.310 nan 0.000 0.456 293 I N 2.618 123.122 120.570 -0.109 0.000 2.394 293 I HA -0.132 4.037 4.170 -0.001 0.000 0.251 293 I C 2.794 178.771 176.117 -0.233 0.000 1.136 293 I CA 1.328 62.534 61.300 -0.157 0.000 1.425 293 I CB -0.495 37.383 38.000 -0.203 0.000 1.079 293 I HN 0.566 nan 8.210 nan 0.000 0.425 294 S N 0.778 116.318 115.700 -0.267 0.000 2.515 294 S HA -0.003 4.467 4.470 -0.001 0.000 0.231 294 S C 1.756 176.207 174.600 -0.249 0.000 0.987 294 S CA 0.470 58.511 58.200 -0.266 0.000 0.936 294 S CB -0.522 62.526 63.200 -0.254 0.000 0.766 294 S HN 0.445 nan 8.310 nan 0.000 0.528 295 L N 1.227 122.287 121.223 -0.272 0.000 2.552 295 L HA 0.243 4.583 4.340 -0.001 0.000 0.227 295 L C 1.726 178.536 176.870 -0.099 0.000 1.146 295 L CA 0.266 54.988 54.840 -0.197 0.000 0.858 295 L CB -1.566 40.379 42.059 -0.190 0.000 0.969 295 L HN 0.647 nan 8.230 nan 0.000 0.451 296 G N -0.244 108.507 108.800 -0.080 0.000 2.645 296 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.246 296 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.246 296 G C 0.517 175.413 174.900 -0.008 0.000 1.322 296 G CA -0.293 44.793 45.100 -0.024 0.000 0.898 296 G HN 0.736 nan 8.290 nan 0.000 0.573 297 G N -0.534 108.274 108.800 0.013 0.000 2.556 297 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.283 297 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.283 297 G C 0.383 175.295 174.900 0.020 0.000 1.177 297 G CA 1.382 46.490 45.100 0.013 0.000 0.978 297 G HN 2.068 nan 8.290 nan 0.000 0.554 298 D N 1.676 122.084 120.400 0.014 0.000 2.801 298 D HA 0.407 5.047 4.640 -0.001 0.000 0.232 298 D C 2.225 178.541 176.300 0.027 0.000 1.128 298 D CA 1.151 55.163 54.000 0.020 0.000 1.003 298 D CB -0.485 40.322 40.800 0.012 0.000 1.110 298 D HN 0.604 nan 8.370 nan 0.000 0.477 299 T N -1.568 113.007 114.554 0.034 0.000 2.759 299 T HA -0.256 4.093 4.350 -0.001 0.000 0.269 299 T C 1.552 176.288 174.700 0.059 0.000 1.042 299 T CA 1.322 63.445 62.100 0.040 0.000 1.140 299 T CB -0.161 68.743 68.868 0.060 0.000 0.864 299 T HN 0.369 nan 8.240 nan 0.000 0.455 300 D N 1.393 121.834 120.400 0.067 0.000 2.117 300 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 300 D C 1.868 178.206 176.300 0.065 0.000 0.987 300 D CA 1.732 55.777 54.000 0.076 0.000 0.829 300 D CB -1.031 39.812 40.800 0.073 0.000 0.961 300 D HN 0.440 nan 8.370 nan 0.000 0.460 301 T N 0.673 115.257 114.554 0.050 0.000 2.894 301 T HA 0.137 4.486 4.350 -0.001 0.000 0.258 301 T C 2.285 177.012 174.700 0.045 0.000 1.043 301 T CA 0.258 62.384 62.100 0.043 0.000 1.141 301 T CB -0.061 68.825 68.868 0.030 0.000 0.873 301 T HN 0.126 nan 8.240 nan 0.000 0.449 302 I N 1.699 122.295 120.570 0.044 0.000 2.208 302 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 302 I C 2.842 178.999 176.117 0.067 0.000 1.097 302 I CA 1.249 62.581 61.300 0.053 0.000 1.363 302 I CB -0.356 37.671 38.000 0.045 0.000 1.051 302 I HN 0.192 nan 8.210 nan 0.000 0.413 303 A N -0.657 122.202 122.820 0.064 0.000 2.014 303 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 303 A C 2.392 180.026 177.584 0.084 0.000 1.163 303 A CA 2.038 54.121 52.037 0.077 0.000 0.652 303 A CB -0.809 18.233 19.000 0.071 0.000 0.808 303 A HN 0.382 nan 8.150 nan 0.000 0.449 304 T N -1.098 113.501 114.554 0.074 0.000 2.904 304 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 304 T C 1.869 176.605 174.700 0.060 0.000 1.059 304 T CA 1.516 63.659 62.100 0.071 0.000 1.137 304 T CB -0.352 68.555 68.868 0.065 0.000 0.879 304 T HN 0.435 nan 8.240 nan 0.000 0.467 305 M N 0.278 119.911 119.600 0.055 0.000 2.160 305 M HA 0.135 4.614 4.480 -0.001 0.000 0.264 305 M C 2.786 179.114 176.300 0.047 0.000 1.073 305 M CA 1.374 56.700 55.300 0.044 0.000 1.142 305 M CB -0.375 32.253 32.600 0.046 0.000 1.358 305 M HN 0.327 nan 8.290 nan 0.000 0.422 306 A N 0.591 123.458 122.820 0.079 0.000 1.933 306 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 306 A C 2.285 179.930 177.584 0.102 0.000 1.175 306 A CA 1.951 54.052 52.037 0.106 0.000 0.628 306 A CB -1.447 17.644 19.000 0.151 0.000 0.814 306 A HN 0.563 nan 8.150 nan 0.000 0.444 307 G N -0.654 108.207 108.800 0.102 0.000 2.408 307 G HA2 0.059 4.019 3.960 -0.001 0.000 0.217 307 G HA3 0.059 4.019 3.960 -0.001 0.000 0.217 307 G C 1.736 176.684 174.900 0.081 0.000 1.150 307 G CA 1.291 46.459 45.100 0.114 0.000 0.776 307 G HN 0.758 nan 8.290 nan 0.000 0.542 308 A N 0.896 123.742 122.820 0.043 0.000 1.883 308 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 308 A C 2.398 179.962 177.584 -0.034 0.000 1.186 308 A CA 1.441 53.485 52.037 0.012 0.000 0.624 308 A CB -0.395 18.606 19.000 0.001 0.000 0.822 308 A HN 0.374 nan 8.150 nan 0.000 0.444 309 I N -0.285 120.223 120.570 -0.104 0.000 2.113 309 I HA -0.266 3.904 4.170 -0.001 0.000 0.238 309 I C 3.009 178.922 176.117 -0.341 0.000 1.070 309 I CA 1.192 62.307 61.300 -0.307 0.000 1.332 309 I CB -0.469 37.218 38.000 -0.522 0.000 1.044 309 I HN 0.335 nan 8.210 nan 0.000 0.402 310 A N 0.931 123.669 122.820 -0.137 0.000 1.940 310 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 310 A C 2.414 180.195 177.584 0.328 0.000 1.176 310 A CA 2.095 54.302 52.037 0.283 0.000 0.631 310 A CB -1.529 17.780 19.000 0.514 0.000 0.814 310 A HN 0.512 nan 8.150 nan 0.000 0.446 311 G N -0.713 108.201 108.800 0.190 0.000 2.402 311 G HA2 0.044 4.003 3.960 -0.001 0.000 0.216 311 G HA3 0.044 4.003 3.960 -0.001 0.000 0.216 311 G C 1.721 176.702 174.900 0.136 0.000 1.162 311 G CA 1.281 46.486 45.100 0.173 0.000 0.777 311 G HN 0.827 nan 8.290 nan 0.000 0.539 312 A N -0.502 122.365 122.820 0.078 0.000 2.019 312 A HA -0.003 4.316 4.320 -0.001 0.000 0.219 312 A C 2.171 179.815 177.584 0.099 0.000 1.164 312 A CA 1.655 53.733 52.037 0.068 0.000 0.644 312 A CB -0.457 18.551 19.000 0.013 0.000 0.805 312 A HN 0.484 nan 8.150 nan 0.000 0.449 313 Y N -1.959 118.288 120.300 -0.087 0.000 2.389 313 Y HA 0.046 4.596 4.550 -0.001 0.000 0.292 313 Y C 1.759 177.543 175.900 -0.193 0.000 1.117 313 Y CA 1.158 59.159 58.100 -0.165 0.000 1.195 313 Y CB 0.061 38.356 38.460 -0.275 0.000 1.076 313 Y HN 0.320 nan 8.280 nan 0.000 0.548 314 Y N -0.123 120.255 120.300 0.129 0.000 2.503 314 Y HA 0.363 4.913 4.550 -0.001 0.000 0.277 314 Y C 1.622 177.522 175.900 0.001 0.000 1.102 314 Y CA 0.264 58.379 58.100 0.025 0.000 1.261 314 Y CB -0.359 38.161 38.460 0.100 0.000 1.096 314 Y HN 0.133 nan 8.280 nan 0.000 0.546 315 G N 0.225 109.124 108.800 0.165 0.000 2.804 315 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.230 315 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.230 315 G C 0.711 175.669 174.900 0.097 0.000 1.386 315 G CA 0.012 45.177 45.100 0.109 0.000 0.875 315 G HN 0.016 nan 8.290 nan 0.000 0.557 316 M N -0.262 119.376 119.600 0.063 0.000 2.296 316 M HA -0.024 4.455 4.480 -0.001 0.000 0.265 316 M C 2.082 178.392 176.300 0.018 0.000 1.064 316 M CA 2.047 57.374 55.300 0.045 0.000 1.109 316 M CB -1.416 31.206 32.600 0.037 0.000 1.396 316 M HN 0.624 nan 8.290 nan 0.000 0.430 317 D N 0.309 120.719 120.400 0.015 0.000 2.190 317 D HA -0.194 4.446 4.640 -0.001 0.000 0.200 317 D C 1.613 177.892 176.300 -0.035 0.000 0.992 317 D CA 1.175 55.171 54.000 -0.008 0.000 0.854 317 D CB -0.018 40.780 40.800 -0.002 0.000 0.936 317 D HN 0.475 nan 8.370 nan 0.000 0.462 318 Q N -0.521 119.263 119.800 -0.027 0.000 2.282 318 Q HA 0.147 4.487 4.340 -0.001 0.000 0.206 318 Q C -0.550 175.373 176.000 -0.129 0.000 0.878 318 Q CA -0.078 55.666 55.803 -0.097 0.000 0.944 318 Q CB 1.396 30.060 28.738 -0.123 0.000 1.100 318 Q HN 0.067 nan 8.270 nan 0.000 0.509 319 V N 4.583 124.457 119.914 -0.067 0.000 2.339 319 V HA 0.186 4.305 4.120 -0.001 0.000 0.261 319 V C -1.958 174.083 176.094 -0.088 0.000 1.058 319 V CA -1.423 60.839 62.300 -0.063 0.000 0.897 319 V CB 0.214 32.048 31.823 0.019 0.000 1.052 319 V HN 0.119 nan 8.190 nan 0.000 0.480 320 P HA 0.227 nan 4.420 nan 0.000 0.274 320 P C 0.624 177.904 177.300 -0.034 0.000 1.231 320 P CA -0.260 62.756 63.100 -0.140 0.000 0.790 320 P CB 1.420 32.955 31.700 -0.275 0.000 0.951 321 E N 0.837 121.019 120.200 -0.030 0.000 2.110 321 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 321 E C 1.960 178.544 176.600 -0.026 0.000 0.988 321 E CA 1.831 58.209 56.400 -0.037 0.000 0.804 321 E CB -0.227 29.453 29.700 -0.034 0.000 0.745 321 E HN 0.577 nan 8.360 nan 0.000 0.458 322 S N 0.244 115.971 115.700 0.044 0.000 2.368 322 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 322 S C 1.680 176.376 174.600 0.160 0.000 1.029 322 S CA 0.625 58.878 58.200 0.088 0.000 0.988 322 S CB -0.552 62.730 63.200 0.137 0.000 0.838 322 S HN 0.303 nan 8.310 nan 0.000 0.462 323 W N 2.086 123.337 121.300 -0.082 0.000 2.378 323 W HA 0.143 4.802 4.660 -0.001 0.000 0.313 323 W C 2.966 179.423 176.519 -0.103 0.000 1.197 323 W CA 0.487 57.785 57.345 -0.079 0.000 1.304 323 W CB -1.205 28.228 29.460 -0.045 0.000 1.148 323 W HN 0.420 nan 8.180 nan 0.000 0.494 324 Q N 0.250 120.123 119.800 0.121 0.000 2.061 324 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 324 Q C 1.821 177.651 176.000 -0.284 0.000 0.984 324 Q CA 1.958 57.747 55.803 -0.023 0.000 0.846 324 Q CB -0.345 28.365 28.738 -0.047 0.000 0.902 324 Q HN 0.389 nan 8.270 nan 0.000 0.421 325 Q N -0.632 118.895 119.800 -0.454 0.000 2.482 325 Q HA 0.030 4.369 4.340 -0.001 0.000 0.209 325 Q C 1.468 177.293 176.000 -0.291 0.000 0.961 325 Q CA 0.485 55.803 55.803 -0.808 0.000 0.945 325 Q CB 0.487 28.874 28.738 -0.585 0.000 1.012 325 Q HN 0.230 nan 8.270 nan 0.000 0.515 326 S N -0.327 115.289 115.700 -0.140 0.000 2.528 326 S HA 0.027 4.497 4.470 -0.001 0.000 0.219 326 S C 0.549 175.138 174.600 -0.018 0.000 0.985 326 S CA -0.108 58.047 58.200 -0.075 0.000 0.914 326 S CB 0.261 63.393 63.200 -0.114 0.000 0.776 326 S HN 0.330 nan 8.310 nan 0.000 0.526 327 C N 2.740 122.072 119.300 0.055 0.000 2.350 327 C HA 0.384 4.843 4.460 -0.001 0.000 0.348 327 C C 0.687 175.817 174.990 0.234 0.000 1.260 327 C CA -1.441 57.654 59.018 0.129 0.000 1.966 327 C CB 0.258 28.096 27.740 0.162 0.000 2.380 327 C HN 0.465 nan 8.230 nan 0.000 0.535 328 E N 0.984 121.299 120.200 0.192 0.000 2.493 328 E HA 0.288 4.637 4.350 -0.001 0.000 0.255 328 E C 1.154 177.961 176.600 0.344 0.000 0.999 328 E CA 1.118 57.659 56.400 0.235 0.000 0.934 328 E CB 0.127 29.950 29.700 0.205 0.000 0.940 328 E HN 1.120 nan 8.360 nan 0.000 0.473 329 G N 4.314 113.247 108.800 0.222 0.000 2.147 329 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.244 329 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.244 329 G C 0.320 175.245 174.900 0.041 0.000 1.005 329 G CA 0.615 45.786 45.100 0.119 0.000 0.713 329 G HN 0.827 nan 8.290 nan 0.000 0.515 330 Y N -1.167 119.187 120.300 0.090 0.000 2.315 330 Y HA 0.062 4.611 4.550 -0.001 0.000 0.288 330 Y C 2.112 178.047 175.900 0.058 0.000 1.154 330 Y CA 1.689 59.831 58.100 0.069 0.000 1.229 330 Y CB -0.320 38.181 38.460 0.069 0.000 0.980 330 Y HN 0.437 nan 8.280 nan 0.000 0.540 331 E N 0.398 120.229 120.200 -0.615 0.000 2.072 331 E HA -0.153 4.197 4.350 -0.001 0.000 0.190 331 E C 1.848 178.368 176.600 -0.133 0.000 0.982 331 E CA 1.300 57.463 56.400 -0.395 0.000 0.803 331 E CB -0.034 29.386 29.700 -0.467 0.000 0.755 331 E HN 0.531 nan 8.360 nan 0.000 0.453 332 E N 0.083 120.222 120.200 -0.102 0.000 2.150 332 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 332 E C 2.000 178.599 176.600 -0.002 0.000 0.985 332 E CA 1.045 57.426 56.400 -0.033 0.000 0.814 332 E CB -0.371 29.321 29.700 -0.013 0.000 0.752 332 E HN 0.095 nan 8.360 nan 0.000 0.466 333 T N 0.926 115.484 114.554 0.006 0.000 2.821 333 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 333 T C 1.253 175.991 174.700 0.063 0.000 1.046 333 T CA 1.395 63.516 62.100 0.035 0.000 1.139 333 T CB -0.260 68.639 68.868 0.052 0.000 0.871 333 T HN 0.079 nan 8.240 nan 0.000 0.454 334 D N 0.792 121.233 120.400 0.069 0.000 2.117 334 D HA 0.019 4.659 4.640 -0.001 0.000 0.197 334 D C 2.019 178.358 176.300 0.066 0.000 0.987 334 D CA 0.616 54.664 54.000 0.080 0.000 0.829 334 D CB -0.274 40.580 40.800 0.090 0.000 0.961 334 D HN 0.348 nan 8.370 nan 0.000 0.460 335 I N 0.254 120.851 120.570 0.044 0.000 2.226 335 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 335 I C 2.301 178.456 176.117 0.064 0.000 1.100 335 I CA 0.603 61.929 61.300 0.043 0.000 1.374 335 I CB -0.090 37.924 38.000 0.022 0.000 1.057 335 I HN 0.012 nan 8.210 nan 0.000 0.413 336 L N 0.362 121.625 121.223 0.067 0.000 2.046 336 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 336 L C 2.847 179.799 176.870 0.136 0.000 1.077 336 L CA 1.381 56.274 54.840 0.088 0.000 0.747 336 L CB -0.765 41.336 42.059 0.071 0.000 0.896 336 L HN 0.232 nan 8.230 nan 0.000 0.432 337 A N -0.580 122.325 122.820 0.143 0.000 1.902 337 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 337 A C 2.244 179.979 177.584 0.251 0.000 1.181 337 A CA 1.701 53.869 52.037 0.220 0.000 0.623 337 A CB -0.478 18.635 19.000 0.187 0.000 0.818 337 A HN 0.465 nan 8.150 nan 0.000 0.443 338 Q N -0.315 119.577 119.800 0.152 0.000 2.119 338 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 338 Q C 2.427 178.512 176.000 0.142 0.000 0.972 338 Q CA 1.656 57.530 55.803 0.119 0.000 0.847 338 Q CB -0.079 28.699 28.738 0.067 0.000 0.903 338 Q HN 0.720 nan 8.270 nan 0.000 0.433 339 S N 0.859 116.634 115.700 0.125 0.000 2.383 339 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 339 S C 1.929 176.611 174.600 0.136 0.000 1.026 339 S CA 0.745 59.001 58.200 0.094 0.000 0.981 339 S CB -0.207 63.033 63.200 0.067 0.000 0.818 339 S HN 0.260 nan 8.310 nan 0.000 0.472 340 L N 1.072 122.447 121.223 0.253 0.000 2.012 340 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 340 L C 2.763 179.900 176.870 0.446 0.000 1.073 340 L CA 1.673 56.764 54.840 0.420 0.000 0.748 340 L CB -0.633 41.718 42.059 0.487 0.000 0.891 340 L HN 0.488 nan 8.230 nan 0.000 0.431 341 H N 0.377 119.596 119.070 0.247 0.000 2.357 341 H HA -0.187 4.368 4.556 -0.001 0.000 0.301 341 H C 2.427 177.723 175.328 -0.053 0.000 1.082 341 H CA 1.788 57.795 56.048 -0.069 0.000 1.342 341 H CB 0.205 29.774 29.762 -0.321 0.000 1.389 341 H HN 0.216 nan 8.280 nan 0.000 0.511 342 R N 0.329 120.830 120.500 0.002 0.000 2.075 342 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 342 R C 2.290 178.498 176.300 -0.153 0.000 1.126 342 R CA 1.371 57.422 56.100 -0.082 0.000 0.963 342 R CB 0.040 30.333 30.300 -0.011 0.000 0.858 342 R HN 0.168 nan 8.270 nan 0.000 0.435 343 V N -0.099 119.709 119.914 -0.177 0.000 2.649 343 V HA -0.074 4.046 4.120 -0.001 0.000 0.248 343 V C 1.220 176.989 176.094 -0.541 0.000 1.054 343 V CA 1.409 63.456 62.300 -0.421 0.000 1.073 343 V CB -0.187 31.272 31.823 -0.607 0.000 0.699 343 V HN 0.247 nan 8.190 nan 0.000 0.463 344 F N -1.405 118.512 119.950 -0.054 0.000 2.711 344 F HA 0.219 4.746 4.527 -0.001 0.000 0.296 344 F C 2.142 177.897 175.800 -0.075 0.000 1.096 344 F CA 0.250 58.216 58.000 -0.057 0.000 1.280 344 F CB 0.055 39.041 39.000 -0.023 0.000 1.060 344 F HN 0.035 nan 8.300 nan 0.000 0.608 345 Q N 0.672 120.461 119.800 -0.018 0.000 2.324 345 Q HA 0.091 4.430 4.340 -0.001 0.000 0.207 345 Q C 1.938 177.753 176.000 -0.309 0.000 0.928 345 Q CA 1.193 56.885 55.803 -0.185 0.000 0.890 345 Q CB 0.041 28.524 28.738 -0.423 0.000 1.001 345 Q HN 0.075 nan 8.270 nan 0.000 0.517 346 K N 0.646 120.791 120.400 -0.425 0.000 2.063 346 K HA -0.054 4.265 4.320 -0.001 0.000 0.208 346 K C 0.934 177.443 176.600 -0.152 0.000 1.048 346 K CA 0.946 57.047 56.287 -0.311 0.000 0.928 346 K CB -0.199 32.150 32.500 -0.252 0.000 0.713 346 K HN 0.374 nan 8.250 nan 0.000 0.442 347 S N 0.000 115.630 115.700 -0.117 0.000 2.498 347 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 347 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 347 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517