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 2vhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DALHDQASAL FKPIPEQVTE LRGQPISEQQ RELGKKLFFD PRLSRSHVLS DATA SEQUENCE CNTCHNVGTG GADNVPTSVG HGWQKGPRNS PTVFNAVFNA AQFWDGRAKD DATA SEQUENCE LGEQAKGPIQ NSVEMHSTPQ LVEQTLGSIP EYVDAFRKAF PKAGKPVSFD DATA SEQUENCE NMALAIEAYE ATLVTPDSPF DLYLKGDDKA LDAQQKKGLK AFMDSGCSAC DATA SEQUENCE HNGINLGGQA YFPFGLVKKP DASVLPSGDK GRFAVTKTQS DEYVFRAAPL DATA SEQUENCE RNVALTAPYF HSGQVWELKD AVAIMGNAQL GKQLAPDDVE NIVAFLHSLS DATA SEQUENCE GKQPRVEYPL LPASTETTPR PAE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.360 176.300 0.100 0.000 2.045 1 D CA 0.000 54.036 54.000 0.061 0.000 0.868 1 D CB 0.000 40.847 40.800 0.078 0.000 0.688 2 A N -0.153 122.718 122.820 0.085 0.000 1.908 2 A HA -0.085 4.237 4.320 0.004 0.000 0.218 2 A C 2.152 179.805 177.584 0.114 0.000 1.181 2 A CA 2.277 54.364 52.037 0.082 0.000 0.627 2 A CB -0.799 18.236 19.000 0.058 0.000 0.818 2 A HN 0.585 nan 8.150 nan 0.000 0.445 3 L N -0.989 120.318 121.223 0.141 0.000 2.046 3 L HA -0.193 4.149 4.340 0.004 0.000 0.208 3 L C 2.379 179.396 176.870 0.245 0.000 1.077 3 L CA 2.629 57.570 54.840 0.169 0.000 0.747 3 L CB -0.750 41.411 42.059 0.170 0.000 0.896 3 L HN 0.600 nan 8.230 nan 0.000 0.432 4 H N -0.305 118.882 119.070 0.196 0.000 2.357 4 H HA -0.131 4.427 4.556 0.004 0.000 0.301 4 H C 1.592 176.966 175.328 0.077 0.000 1.082 4 H CA 1.864 57.997 56.048 0.141 0.000 1.342 4 H CB 0.078 29.807 29.762 -0.055 0.000 1.389 4 H HN 0.434 nan 8.280 nan 0.000 0.511 5 D N 0.292 120.827 120.400 0.225 0.000 2.144 5 D HA -0.151 4.491 4.640 0.004 0.000 0.199 5 D C 2.238 178.591 176.300 0.087 0.000 0.984 5 D CA 0.689 54.772 54.000 0.139 0.000 0.834 5 D CB -0.312 40.540 40.800 0.087 0.000 0.955 5 D HN 0.504 nan 8.370 nan 0.000 0.465 6 Q N 0.315 120.169 119.800 0.089 0.000 2.046 6 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 6 Q C 2.094 178.126 176.000 0.055 0.000 0.975 6 Q CA 1.406 57.243 55.803 0.058 0.000 0.836 6 Q CB -0.025 28.752 28.738 0.065 0.000 0.896 6 Q HN 0.199 nan 8.270 nan 0.000 0.428 7 A N 0.180 123.084 122.820 0.140 0.000 1.883 7 A HA -0.185 4.138 4.320 0.004 0.000 0.217 7 A C 2.242 179.915 177.584 0.149 0.000 1.186 7 A CA 1.904 54.105 52.037 0.273 0.000 0.624 7 A CB -0.731 18.530 19.000 0.435 0.000 0.822 7 A HN 0.428 nan 8.150 nan 0.000 0.444 8 S N -0.114 115.612 115.700 0.043 0.000 2.400 8 S HA -0.050 4.422 4.470 0.004 0.000 0.232 8 S C 2.125 176.722 174.600 -0.005 0.000 1.025 8 S CA 1.090 59.302 58.200 0.020 0.000 0.993 8 S CB -0.392 62.842 63.200 0.057 0.000 0.808 8 S HN 0.806 nan 8.310 nan 0.000 0.478 9 A N 0.328 123.131 122.820 -0.027 0.000 2.066 9 A HA 0.183 4.505 4.320 0.004 0.000 0.218 9 A C 1.863 179.366 177.584 -0.134 0.000 1.157 9 A CA 0.871 52.872 52.037 -0.060 0.000 0.670 9 A CB -0.233 18.739 19.000 -0.046 0.000 0.804 9 A HN 0.485 nan 8.150 nan 0.000 0.453 10 L N -2.775 118.285 121.223 -0.271 0.000 2.685 10 L HA 0.348 4.691 4.340 0.004 0.000 0.235 10 L C -0.497 176.058 176.870 -0.524 0.000 1.070 10 L CA -0.175 54.356 54.840 -0.515 0.000 0.888 10 L CB 0.436 41.970 42.059 -0.875 0.000 1.203 10 L HN 0.249 nan 8.230 nan 0.000 0.499 11 F N -0.140 119.885 119.950 0.125 0.000 2.561 11 F HA 0.599 5.129 4.527 0.005 0.000 0.321 11 F C -0.054 175.757 175.800 0.018 0.000 1.065 11 F CA -1.097 56.986 58.000 0.138 0.000 0.934 11 F CB 1.272 40.472 39.000 0.333 0.000 1.215 11 F HN -0.343 nan 8.300 nan 0.000 0.471 12 K N 2.187 122.700 120.400 0.189 0.000 2.422 12 K HA 0.467 4.790 4.320 0.004 0.000 0.251 12 K C -2.955 173.621 176.600 -0.041 0.000 0.933 12 K CA -2.040 54.261 56.287 0.022 0.000 0.798 12 K CB 2.358 34.847 32.500 -0.020 0.000 1.238 12 K HN 0.240 nan 8.250 nan 0.000 0.428 13 P HA 0.161 nan 4.420 nan 0.000 0.272 13 P C 0.078 177.285 177.300 -0.155 0.000 1.223 13 P CA -0.443 62.581 63.100 -0.128 0.000 0.784 13 P CB 0.536 32.162 31.700 -0.124 0.000 0.923 14 I N 3.648 124.133 120.570 -0.142 0.000 2.683 14 I HA 0.045 4.217 4.170 0.004 0.000 0.286 14 I C -1.415 174.632 176.117 -0.117 0.000 1.175 14 I CA -1.674 59.525 61.300 -0.169 0.000 1.429 14 I CB -0.519 37.445 38.000 -0.059 0.000 1.371 14 I HN 0.261 nan 8.210 nan 0.000 0.569 15 P HA 0.077 nan 4.420 nan 0.000 0.272 15 P C 0.428 177.719 177.300 -0.015 0.000 1.230 15 P CA -0.232 62.838 63.100 -0.050 0.000 0.788 15 P CB 1.088 32.779 31.700 -0.015 0.000 0.949 16 E N -0.041 120.147 120.200 -0.019 0.000 2.106 16 E HA -0.110 4.242 4.350 0.004 0.000 0.192 16 E C 1.027 177.616 176.600 -0.018 0.000 0.984 16 E CA 1.381 57.767 56.400 -0.022 0.000 0.806 16 E CB 0.174 29.859 29.700 -0.024 0.000 0.750 16 E HN 0.593 nan 8.360 nan 0.000 0.458 17 Q N -0.996 118.802 119.800 -0.003 0.000 2.648 17 Q HA 0.414 4.756 4.340 0.004 0.000 0.300 17 Q C -1.139 174.876 176.000 0.025 0.000 0.954 17 Q CA -0.807 54.994 55.803 -0.004 0.000 0.757 17 Q CB 1.585 30.310 28.738 -0.022 0.000 1.482 17 Q HN -0.130 nan 8.270 nan 0.000 0.437 18 V N 1.666 121.584 119.914 0.007 0.000 2.483 18 V HA 0.462 4.584 4.120 0.004 0.000 0.297 18 V C 0.373 176.455 176.094 -0.019 0.000 1.027 18 V CA 0.284 62.592 62.300 0.013 0.000 0.855 18 V CB 1.539 33.356 31.823 -0.010 0.000 0.995 18 V HN 1.063 nan 8.190 nan 0.000 0.424 19 T N -0.076 114.472 114.554 -0.010 0.000 3.016 19 T HA 0.296 4.649 4.350 0.004 0.000 0.271 19 T C 0.197 174.886 174.700 -0.018 0.000 0.968 19 T CA 0.013 62.102 62.100 -0.019 0.000 0.891 19 T CB 0.448 69.308 68.868 -0.014 0.000 1.149 19 T HN 0.656 nan 8.240 nan 0.000 0.524 20 E N 0.417 120.611 120.200 -0.010 0.000 2.343 20 E HA 0.654 5.006 4.350 0.004 0.000 0.270 20 E C -2.085 174.508 176.600 -0.011 0.000 0.895 20 E CA -1.177 55.218 56.400 -0.009 0.000 0.767 20 E CB 2.296 31.997 29.700 0.001 0.000 1.248 20 E HN 0.139 nan 8.360 nan 0.000 0.440 21 L N 3.017 124.232 121.223 -0.013 0.000 2.565 21 L HA 0.436 4.778 4.340 0.004 0.000 0.261 21 L C -0.501 176.364 176.870 -0.008 0.000 0.932 21 L CA 0.006 54.835 54.840 -0.018 0.000 0.878 21 L CB 1.516 43.552 42.059 -0.038 0.000 1.333 21 L HN 0.848 nan 8.230 nan 0.000 0.409 22 R N 3.987 124.485 120.500 -0.002 0.000 3.405 22 R HA -0.199 4.144 4.340 0.004 0.000 0.258 22 R C 1.042 177.345 176.300 0.005 0.000 1.030 22 R CA 1.103 57.205 56.100 0.003 0.000 0.691 22 R CB -1.618 28.683 30.300 0.003 0.000 1.093 22 R HN 1.495 nan 8.270 nan 0.000 0.448 23 G N -1.349 107.455 108.800 0.006 0.000 2.189 23 G HA2 -0.339 3.623 3.960 0.004 0.000 0.267 23 G HA3 -0.339 3.623 3.960 0.004 0.000 0.267 23 G C -0.086 174.815 174.900 0.002 0.000 0.975 23 G CA 0.736 45.839 45.100 0.005 0.000 0.644 23 G HN 0.351 nan 8.290 nan 0.000 0.537 24 Q N 0.125 119.924 119.800 -0.001 0.000 2.309 24 Q HA 0.497 4.839 4.340 0.004 0.000 0.264 24 Q C -2.517 173.476 176.000 -0.012 0.000 1.008 24 Q CA -2.192 53.608 55.803 -0.005 0.000 0.853 24 Q CB 1.741 30.478 28.738 -0.003 0.000 1.314 24 Q HN 0.134 nan 8.270 nan 0.000 0.448 25 P HA 0.044 nan 4.420 nan 0.000 0.265 25 P C -0.250 177.031 177.300 -0.033 0.000 1.187 25 P CA 0.310 63.396 63.100 -0.023 0.000 0.766 25 P CB 0.407 32.092 31.700 -0.025 0.000 0.820 26 I N 1.829 122.378 120.570 -0.036 0.000 2.471 26 I HA 0.032 4.205 4.170 0.004 0.000 0.286 26 I C 0.911 176.993 176.117 -0.059 0.000 1.079 26 I CA -0.100 61.172 61.300 -0.047 0.000 1.398 26 I CB 0.378 38.353 38.000 -0.043 0.000 1.403 26 I HN 0.351 nan 8.210 nan 0.000 0.530 27 S N 5.023 120.672 115.700 -0.087 0.000 2.548 27 S HA 0.145 4.617 4.470 0.004 0.000 0.277 27 S C 0.938 175.482 174.600 -0.094 0.000 1.315 27 S CA -0.723 57.416 58.200 -0.102 0.000 1.050 27 S CB 1.636 64.745 63.200 -0.151 0.000 0.918 27 S HN 0.539 nan 8.310 nan 0.000 0.497 28 E N 2.302 122.457 120.200 -0.075 0.000 2.118 28 E HA -0.183 4.169 4.350 0.004 0.000 0.195 28 E C 1.895 178.446 176.600 -0.082 0.000 0.992 28 E CA 1.556 57.919 56.400 -0.062 0.000 0.804 28 E CB -0.312 29.358 29.700 -0.050 0.000 0.741 28 E HN 0.825 nan 8.360 nan 0.000 0.458 29 Q N 0.300 120.033 119.800 -0.111 0.000 2.119 29 Q HA -0.093 4.249 4.340 0.004 0.000 0.201 29 Q C 2.177 178.070 176.000 -0.179 0.000 0.972 29 Q CA 1.205 56.927 55.803 -0.135 0.000 0.847 29 Q CB -0.153 28.498 28.738 -0.146 0.000 0.903 29 Q HN 0.349 nan 8.270 nan 0.000 0.433 30 Q N -0.217 119.446 119.800 -0.229 0.000 2.079 30 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 30 Q C 2.173 178.114 176.000 -0.098 0.000 0.974 30 Q CA 0.880 56.535 55.803 -0.247 0.000 0.840 30 Q CB -0.126 28.417 28.738 -0.325 0.000 0.898 30 Q HN 0.245 nan 8.270 nan 0.000 0.430 31 R N 0.972 121.437 120.500 -0.058 0.000 2.080 31 R HA -0.211 4.132 4.340 0.004 0.000 0.236 31 R C 1.995 178.290 176.300 -0.007 0.000 1.137 31 R CA 1.789 57.907 56.100 0.030 0.000 0.943 31 R CB -0.084 30.238 30.300 0.036 0.000 0.846 31 R HN 0.111 nan 8.270 nan 0.000 0.431 32 E N 0.665 120.828 120.200 -0.062 0.000 2.204 32 E HA -0.155 4.198 4.350 0.004 0.000 0.194 32 E C 1.809 178.336 176.600 -0.121 0.000 0.989 32 E CA 0.799 57.138 56.400 -0.101 0.000 0.824 32 E CB -0.283 29.367 29.700 -0.083 0.000 0.756 32 E HN 0.311 nan 8.360 nan 0.000 0.477 33 L N -0.424 120.735 121.223 -0.107 0.000 2.095 33 L HA 0.192 4.535 4.340 0.004 0.000 0.204 33 L C 2.139 178.983 176.870 -0.043 0.000 1.080 33 L CA 2.181 56.967 54.840 -0.091 0.000 0.759 33 L CB -1.046 40.897 42.059 -0.194 0.000 0.914 33 L HN 0.185 nan 8.230 nan 0.000 0.439 34 G N -0.422 108.357 108.800 -0.036 0.000 2.440 34 G HA2 -0.369 3.594 3.960 0.004 0.000 0.218 34 G HA3 -0.369 3.594 3.960 0.004 0.000 0.218 34 G C 1.725 176.559 174.900 -0.111 0.000 1.154 34 G CA 0.985 46.109 45.100 0.040 0.000 0.767 34 G HN 0.470 nan 8.290 nan 0.000 0.552 35 K N 0.457 120.538 120.400 -0.532 0.000 2.097 35 K HA -0.042 4.280 4.320 0.004 0.000 0.206 35 K C 2.457 178.981 176.600 -0.126 0.000 1.049 35 K CA 1.186 56.932 56.287 -0.902 0.000 0.933 35 K CB -0.159 31.703 32.500 -1.063 0.000 0.717 35 K HN 0.206 nan 8.250 nan 0.000 0.442 36 K N 0.473 120.852 120.400 -0.035 0.000 2.057 36 K HA -0.117 4.206 4.320 0.004 0.000 0.207 36 K C 2.127 178.875 176.600 0.248 0.000 1.049 36 K CA 1.466 57.833 56.287 0.133 0.000 0.931 36 K CB -0.114 32.479 32.500 0.155 0.000 0.714 36 K HN 0.174 nan 8.250 nan 0.000 0.440 37 L N -0.358 120.988 121.223 0.206 0.000 2.056 37 L HA -0.138 4.205 4.340 0.004 0.000 0.207 37 L C 2.322 179.288 176.870 0.161 0.000 1.078 37 L CA 0.874 55.818 54.840 0.174 0.000 0.749 37 L CB -0.476 41.665 42.059 0.137 0.000 0.901 37 L HN 0.070 nan 8.230 nan 0.000 0.433 38 F N 0.244 120.212 119.950 0.029 0.000 2.154 38 F HA -0.270 4.259 4.527 0.003 0.000 0.301 38 F C 1.836 177.512 175.800 -0.207 0.000 1.087 38 F CA 1.694 59.657 58.000 -0.062 0.000 1.274 38 F CB -0.075 38.917 39.000 -0.012 0.000 1.009 38 F HN -0.080 nan 8.300 nan 0.000 0.485 39 F N -0.948 119.076 119.950 0.124 0.000 2.695 39 F HA 0.128 4.657 4.527 0.003 0.000 0.303 39 F C 0.590 176.430 175.800 0.067 0.000 1.091 39 F CA -0.158 57.867 58.000 0.042 0.000 1.300 39 F CB -0.100 38.856 39.000 -0.073 0.000 1.071 39 F HN -0.272 nan 8.300 nan 0.000 0.578 40 D N 2.166 122.685 120.400 0.197 0.000 2.347 40 D HA 0.122 4.765 4.640 0.004 0.000 0.235 40 D C -1.674 174.676 176.300 0.083 0.000 1.149 40 D CA -2.145 51.956 54.000 0.170 0.000 0.850 40 D CB 1.533 42.447 40.800 0.190 0.000 1.061 40 D HN 0.007 nan 8.370 nan 0.000 0.487 41 P HA -0.043 nan 4.420 nan 0.000 0.226 41 P C 0.789 178.095 177.300 0.010 0.000 1.153 41 P CA 0.368 63.507 63.100 0.065 0.000 0.777 41 P CB 0.356 32.119 31.700 0.106 0.000 0.794 42 R N -0.330 120.094 120.500 -0.126 0.000 2.339 42 R HA 0.135 4.477 4.340 0.004 0.000 0.199 42 R C 2.000 178.241 176.300 -0.098 0.000 1.018 42 R CA 0.260 56.121 56.100 -0.398 0.000 1.036 42 R CB -0.572 29.419 30.300 -0.516 0.000 0.899 42 R HN 0.285 nan 8.270 nan 0.000 0.473 43 L N 0.449 121.669 121.223 -0.005 0.000 2.418 43 L HA 0.026 4.368 4.340 0.004 0.000 0.218 43 L C 0.864 177.788 176.870 0.090 0.000 1.125 43 L CA 0.165 55.030 54.840 0.041 0.000 0.835 43 L CB -0.161 41.921 42.059 0.038 0.000 0.953 43 L HN 0.120 nan 8.230 nan 0.000 0.454 44 S N -0.934 114.841 115.700 0.124 0.000 2.585 44 S HA 0.204 4.676 4.470 0.004 0.000 0.277 44 S C 0.990 175.729 174.600 0.233 0.000 1.241 44 S CA -0.749 57.552 58.200 0.168 0.000 1.041 44 S CB 2.005 65.315 63.200 0.183 0.000 0.987 44 S HN 0.163 nan 8.310 nan 0.000 0.512 45 R N 1.334 121.925 120.500 0.152 0.000 2.117 45 R HA -0.151 4.191 4.340 0.004 0.000 0.243 45 R C 2.073 178.437 176.300 0.106 0.000 1.143 45 R CA 2.121 58.271 56.100 0.082 0.000 0.968 45 R CB -0.675 29.568 30.300 -0.095 0.000 0.863 45 R HN 0.886 nan 8.270 nan 0.000 0.444 46 S N -1.407 114.433 115.700 0.232 0.000 2.496 46 S HA -0.047 4.426 4.470 0.004 0.000 0.224 46 S C 0.104 174.805 174.600 0.168 0.000 0.996 46 S CA 0.648 58.948 58.200 0.167 0.000 0.927 46 S CB -0.049 63.265 63.200 0.190 0.000 0.774 46 S HN 0.580 nan 8.310 nan 0.000 0.524 47 H N -0.599 118.533 119.070 0.103 0.000 3.080 47 H HA -0.105 4.453 4.556 0.004 0.000 0.254 47 H C 0.862 176.247 175.328 0.094 0.000 1.179 47 H CA 0.811 56.913 56.048 0.090 0.000 1.144 47 H CB -2.229 27.580 29.762 0.078 0.000 1.261 47 H HN 0.618 nan 8.280 nan 0.000 0.333 48 V N -2.944 117.096 119.914 0.208 0.000 3.556 48 V HA 0.366 4.488 4.120 0.004 0.000 0.287 48 V C 0.740 176.911 176.094 0.128 0.000 1.422 48 V CA 0.138 62.530 62.300 0.154 0.000 1.038 48 V CB 0.604 32.507 31.823 0.133 0.000 0.850 48 V HN 0.109 nan 8.190 nan 0.000 0.437 49 L N 2.693 123.990 121.223 0.125 0.000 2.313 49 L HA 0.784 5.127 4.340 0.004 0.000 0.283 49 L C 0.213 177.110 176.870 0.044 0.000 1.013 49 L CA -0.125 54.763 54.840 0.080 0.000 0.816 49 L CB 1.899 44.011 42.059 0.089 0.000 1.236 49 L HN 0.385 nan 8.230 nan 0.000 0.419 50 S N 0.204 115.897 115.700 -0.012 0.000 2.759 50 S HA 0.358 4.831 4.470 0.004 0.000 0.310 50 S C 0.974 175.433 174.600 -0.234 0.000 1.123 50 S CA -0.794 57.344 58.200 -0.103 0.000 0.959 50 S CB 1.383 64.527 63.200 -0.093 0.000 1.172 50 S HN 0.644 nan 8.310 nan 0.000 0.539 51 C N 0.874 119.889 119.300 -0.475 0.000 2.429 51 C HA -0.030 4.432 4.460 0.004 0.000 0.277 51 C C 2.763 177.336 174.990 -0.696 0.000 1.262 51 C CA 1.400 60.002 59.018 -0.694 0.000 1.733 51 C CB -1.981 24.900 27.740 -1.432 0.000 2.010 51 C HN 1.042 nan 8.230 nan 0.000 0.483 52 N N 0.845 119.017 118.700 -0.880 0.000 2.192 52 N HA -0.145 4.597 4.740 0.004 0.000 0.188 52 N C 1.482 176.911 175.510 -0.136 0.000 1.013 52 N CA 1.955 54.762 53.050 -0.405 0.000 0.863 52 N CB -0.265 37.926 38.487 -0.492 0.000 0.990 52 N HN 0.501 nan 8.380 nan 0.000 0.430 53 T N -1.072 113.404 114.554 -0.130 0.000 2.635 53 T HA -0.172 4.180 4.350 0.004 0.000 0.267 53 T C 1.782 176.415 174.700 -0.111 0.000 1.040 53 T CA 1.582 63.643 62.100 -0.066 0.000 1.156 53 T CB -0.558 68.280 68.868 -0.050 0.000 0.863 53 T HN 0.417 nan 8.240 nan 0.000 0.430 54 C N 0.200 119.389 119.300 -0.185 0.000 2.799 54 C HA 0.181 4.643 4.460 0.004 0.000 0.267 54 C C 0.982 175.651 174.990 -0.535 0.000 1.257 54 C CA -0.480 58.333 59.018 -0.342 0.000 1.702 54 C CB -0.778 26.735 27.740 -0.378 0.000 1.934 54 C HN 0.565 nan 8.230 nan 0.000 0.594 55 H N 0.589 119.595 119.070 -0.107 0.000 2.716 55 H HA 0.177 4.736 4.556 0.004 0.000 0.230 55 H C -0.246 175.056 175.328 -0.043 0.000 1.401 55 H CA -0.245 55.754 56.048 -0.083 0.000 1.168 55 H CB -0.295 29.454 29.762 -0.023 0.000 1.935 55 H HN 0.279 nan 8.280 nan 0.000 0.538 56 N N 2.307 121.018 118.700 0.018 0.000 2.414 56 N HA -0.070 4.672 4.740 0.004 0.000 0.268 56 N C 1.647 177.219 175.510 0.103 0.000 1.286 56 N CA 0.229 53.323 53.050 0.074 0.000 0.896 56 N CB 1.076 39.594 38.487 0.053 0.000 1.093 56 N HN 0.264 nan 8.380 nan 0.000 0.480 57 V N 2.683 122.739 119.914 0.238 0.000 2.867 57 V HA -0.006 4.116 4.120 0.004 0.000 0.260 57 V C 1.845 178.131 176.094 0.320 0.000 1.099 57 V CA 1.858 64.374 62.300 0.359 0.000 1.122 57 V CB -0.890 31.231 31.823 0.496 0.000 0.708 57 V HN 0.565 nan 8.190 nan 0.000 0.490 58 G N 0.849 109.789 108.800 0.232 0.000 2.623 58 G HA2 0.050 4.012 3.960 0.004 0.000 0.214 58 G HA3 0.050 4.012 3.960 0.004 0.000 0.214 58 G C 1.035 176.020 174.900 0.141 0.000 1.138 58 G CA 1.005 46.217 45.100 0.186 0.000 0.794 58 G HN 0.813 nan 8.290 nan 0.000 0.535 59 T N -4.077 110.540 114.554 0.104 0.000 3.624 59 T HA 0.487 4.839 4.350 0.004 0.000 0.244 59 T C 1.159 175.867 174.700 0.012 0.000 1.063 59 T CA 0.470 62.606 62.100 0.061 0.000 1.252 59 T CB 0.349 69.241 68.868 0.041 0.000 1.021 59 T HN 1.134 nan 8.240 nan 0.000 0.590 60 G N 0.505 109.338 108.800 0.054 0.000 2.184 60 G HA2 0.082 4.044 3.960 0.004 0.000 0.264 60 G HA3 0.082 4.044 3.960 0.004 0.000 0.264 60 G C 1.117 175.757 174.900 -0.433 0.000 0.975 60 G CA 0.377 45.474 45.100 -0.006 0.000 0.642 60 G HN 2.115 nan 8.290 nan 0.000 0.536 61 G N -1.707 106.757 108.800 -0.561 0.000 2.137 61 G HA2 0.341 4.303 3.960 0.004 0.000 0.237 61 G HA3 0.341 4.303 3.960 0.004 0.000 0.237 61 G C 0.481 175.193 174.900 -0.313 0.000 1.002 61 G CA 1.086 45.680 45.100 -0.842 0.000 0.702 61 G HN 2.421 nan 8.290 nan 0.000 0.515 62 A N -0.607 122.102 122.820 -0.185 0.000 2.515 62 A HA 0.756 5.079 4.320 0.004 0.000 0.296 62 A C 0.741 178.250 177.584 -0.126 0.000 1.094 62 A CA 0.528 52.487 52.037 -0.130 0.000 0.718 62 A CB 0.916 19.846 19.000 -0.115 0.000 1.307 62 A HN 0.475 nan 8.150 nan 0.000 0.408 63 D N 0.071 120.376 120.400 -0.158 0.000 2.277 63 D HA -0.038 4.604 4.640 0.004 0.000 0.208 63 D C 0.006 176.256 176.300 -0.083 0.000 0.962 63 D CA 0.741 54.670 54.000 -0.118 0.000 0.865 63 D CB -0.220 40.492 40.800 -0.146 0.000 0.939 63 D HN 0.396 nan 8.370 nan 0.000 0.510 64 N N -0.903 117.728 118.700 -0.116 0.000 2.783 64 N HA -0.130 4.612 4.740 0.004 0.000 0.247 64 N C -1.345 174.131 175.510 -0.057 0.000 1.089 64 N CA 0.436 53.414 53.050 -0.120 0.000 0.690 64 N CB -1.542 36.916 38.487 -0.050 0.000 0.991 64 N HN 0.244 nan 8.380 nan 0.000 0.552 65 V N -0.139 119.713 119.914 -0.102 0.000 2.914 65 V HA 0.408 4.530 4.120 0.004 0.000 0.314 65 V C -1.407 174.599 176.094 -0.146 0.000 1.084 65 V CA -1.593 60.688 62.300 -0.032 0.000 0.963 65 V CB 2.174 33.966 31.823 -0.051 0.000 1.025 65 V HN -0.134 nan 8.190 nan 0.000 0.432 66 P HA -0.079 nan 4.420 nan 0.000 0.212 66 P C 0.321 177.527 177.300 -0.158 0.000 1.178 66 P CA 1.475 64.466 63.100 -0.181 0.000 0.915 66 P CB 0.004 31.682 31.700 -0.038 0.000 0.788 67 T N -4.570 109.923 114.554 -0.102 0.000 2.893 67 T HA 0.528 4.880 4.350 0.004 0.000 0.291 67 T C -0.089 174.551 174.700 -0.100 0.000 1.028 67 T CA -0.835 61.214 62.100 -0.086 0.000 0.995 67 T CB 1.274 70.105 68.868 -0.061 0.000 1.051 67 T HN -0.239 nan 8.240 nan 0.000 0.470 68 S N 1.075 116.719 115.700 -0.094 0.000 2.568 68 S HA 0.326 4.798 4.470 0.004 0.000 0.282 68 S C 0.149 174.651 174.600 -0.163 0.000 1.338 68 S CA -0.662 57.459 58.200 -0.132 0.000 1.045 68 S CB 0.339 63.470 63.200 -0.115 0.000 0.873 68 S HN 0.650 nan 8.310 nan 0.000 0.516 69 V N 3.202 122.968 119.914 -0.246 0.000 2.350 69 V HA 0.606 4.729 4.120 0.004 0.000 0.276 69 V C 0.901 176.857 176.094 -0.230 0.000 1.028 69 V CA -0.101 61.986 62.300 -0.355 0.000 0.860 69 V CB 0.881 32.268 31.823 -0.727 0.000 0.990 69 V HN 1.016 nan 8.190 nan 0.000 0.453 70 G N 2.543 111.273 108.800 -0.117 0.000 3.135 70 G HA2 0.330 4.292 3.960 0.004 0.000 0.159 70 G HA3 0.330 4.292 3.960 0.004 0.000 0.159 70 G C -0.484 174.467 174.900 0.085 0.000 1.244 70 G CA -0.776 44.322 45.100 -0.003 0.000 0.965 70 G HN 0.721 nan 8.290 nan 0.000 0.599 71 H N -0.307 118.800 119.070 0.062 0.000 3.094 71 H HA 0.333 4.892 4.556 0.004 0.000 0.320 71 H C 1.523 176.937 175.328 0.142 0.000 1.000 71 H CA 1.615 57.737 56.048 0.124 0.000 1.413 71 H CB 0.267 30.133 29.762 0.174 0.000 1.405 71 H HN 1.135 nan 8.280 nan 0.000 0.586 72 G N 4.916 113.569 108.800 -0.245 0.000 2.203 72 G HA2 -0.321 3.641 3.960 0.004 0.000 0.263 72 G HA3 -0.321 3.641 3.960 0.004 0.000 0.263 72 G C 0.612 175.634 174.900 0.204 0.000 1.012 72 G CA 0.352 45.430 45.100 -0.037 0.000 0.749 72 G HN 1.059 nan 8.290 nan 0.000 0.512 73 W N -0.881 120.396 121.300 -0.039 0.000 4.141 73 W HA -0.218 4.443 4.660 0.002 0.000 0.336 73 W C 0.175 176.699 176.519 0.009 0.000 1.258 73 W CA 1.222 58.562 57.345 -0.008 0.000 0.747 73 W CB -1.270 28.184 29.460 -0.010 0.000 2.338 73 W HN 0.640 nan 8.180 nan 0.000 1.410 74 Q N 1.266 121.136 119.800 0.117 0.000 2.293 74 Q HA 0.133 4.475 4.340 0.004 0.000 0.263 74 Q C 0.331 176.319 176.000 -0.021 0.000 1.002 74 Q CA 0.311 56.151 55.803 0.063 0.000 0.910 74 Q CB 0.806 29.581 28.738 0.062 0.000 1.185 74 Q HN -0.091 nan 8.270 nan 0.000 0.401 75 K N 1.342 121.725 120.400 -0.028 0.000 2.322 75 K HA 0.250 4.572 4.320 0.004 0.000 0.283 75 K C 0.243 176.826 176.600 -0.028 0.000 1.042 75 K CA -0.001 56.251 56.287 -0.059 0.000 0.958 75 K CB 1.012 33.486 32.500 -0.043 0.000 0.984 75 K HN 0.670 nan 8.250 nan 0.000 0.473 76 G N 2.747 111.526 108.800 -0.034 0.000 2.616 76 G HA2 0.146 4.109 3.960 0.004 0.000 0.268 76 G HA3 0.146 4.109 3.960 0.004 0.000 0.268 76 G C -1.511 173.389 174.900 -0.000 0.000 1.213 76 G CA -1.032 44.063 45.100 -0.009 0.000 0.926 76 G HN 0.494 nan 8.290 nan 0.000 0.523 77 P HA 0.047 nan 4.420 nan 0.000 0.227 77 P C 0.489 177.803 177.300 0.023 0.000 1.161 77 P CA 0.706 63.824 63.100 0.031 0.000 0.788 77 P CB 0.582 32.316 31.700 0.056 0.000 0.822 78 R N -0.252 120.266 120.500 0.031 0.000 2.807 78 R HA 0.339 4.681 4.340 0.004 0.000 0.276 78 R C 0.141 176.457 176.300 0.026 0.000 0.979 78 R CA -0.847 55.261 56.100 0.013 0.000 0.928 78 R CB 1.351 31.719 30.300 0.114 0.000 1.191 78 R HN -0.041 nan 8.270 nan 0.000 0.471 79 N N 0.991 119.682 118.700 -0.014 0.000 2.513 79 N HA -0.008 4.734 4.740 0.004 0.000 0.268 79 N C -0.703 174.986 175.510 0.297 0.000 1.180 79 N CA 0.066 53.146 53.050 0.051 0.000 0.948 79 N CB 0.986 39.447 38.487 -0.044 0.000 1.083 79 N HN 0.576 nan 8.380 nan 0.000 0.455 80 S N 4.254 120.026 115.700 0.121 0.000 2.474 80 S HA 0.364 4.836 4.470 0.004 0.000 0.276 80 S C -2.333 172.338 174.600 0.119 0.000 1.227 80 S CA -1.134 57.130 58.200 0.106 0.000 1.050 80 S CB 1.298 64.381 63.200 -0.194 0.000 0.939 80 S HN 0.453 nan 8.310 nan 0.000 0.490 81 P HA 0.184 nan 4.420 nan 0.000 0.276 81 P C 0.151 177.477 177.300 0.043 0.000 1.261 81 P CA -0.374 62.735 63.100 0.016 0.000 0.800 81 P CB 0.426 31.991 31.700 -0.225 0.000 1.066 82 T N -0.655 113.868 114.554 -0.052 0.000 2.918 82 T HA 0.112 4.464 4.350 0.004 0.000 0.302 82 T C 1.325 175.940 174.700 -0.140 0.000 1.045 82 T CA -0.352 61.671 62.100 -0.129 0.000 1.114 82 T CB -0.107 68.636 68.868 -0.209 0.000 0.965 82 T HN 0.248 nan 8.240 nan 0.000 0.540 83 V N 2.684 122.465 119.914 -0.222 0.000 3.406 83 V HA 0.343 4.465 4.120 0.004 0.000 0.263 83 V C 0.516 176.597 176.094 -0.022 0.000 1.172 83 V CA 0.086 62.272 62.300 -0.190 0.000 1.140 83 V CB -1.044 30.662 31.823 -0.196 0.000 0.784 83 V HN 0.636 nan 8.190 nan 0.000 0.467 84 F N 2.981 122.867 119.950 -0.108 0.000 2.538 84 F HA 0.423 4.951 4.527 0.003 0.000 0.371 84 F C 1.445 177.195 175.800 -0.084 0.000 1.087 84 F CA -0.299 57.636 58.000 -0.109 0.000 1.250 84 F CB -0.751 38.212 39.000 -0.063 0.000 1.110 84 F HN 0.270 nan 8.300 nan 0.000 0.570 85 N N 0.192 118.948 118.700 0.093 0.000 2.900 85 N HA -0.251 4.491 4.740 0.004 0.000 0.240 85 N C 1.220 176.698 175.510 -0.054 0.000 0.953 85 N CA 0.949 54.045 53.050 0.077 0.000 0.950 85 N CB -1.110 37.528 38.487 0.252 0.000 1.102 85 N HN 0.643 nan 8.380 nan 0.000 0.593 86 A N 0.763 123.516 122.820 -0.110 0.000 2.024 86 A HA -0.075 4.247 4.320 0.004 0.000 0.220 86 A C 2.262 179.715 177.584 -0.218 0.000 1.164 86 A CA 1.970 53.921 52.037 -0.144 0.000 0.643 86 A CB -0.553 18.345 19.000 -0.170 0.000 0.806 86 A HN 0.332 nan 8.150 nan 0.000 0.451 87 V N -2.931 116.751 119.914 -0.386 0.000 2.453 87 V HA -0.270 3.853 4.120 0.004 0.000 0.252 87 V C 2.028 177.871 176.094 -0.418 0.000 1.068 87 V CA 1.946 63.957 62.300 -0.482 0.000 1.070 87 V CB -1.460 29.896 31.823 -0.778 0.000 0.664 87 V HN 0.471 nan 8.190 nan 0.000 0.461 88 F N 0.260 120.191 119.950 -0.031 0.000 2.780 88 F HA 0.252 4.781 4.527 0.003 0.000 0.299 88 F C 1.179 176.972 175.800 -0.012 0.000 1.146 88 F CA -0.712 57.279 58.000 -0.015 0.000 1.428 88 F CB -0.819 38.179 39.000 -0.002 0.000 1.115 88 F HN 0.192 nan 8.300 nan 0.000 0.583 89 N N 0.719 119.467 118.700 0.080 0.000 2.529 89 N HA 0.228 4.971 4.740 0.004 0.000 0.278 89 N C 1.294 176.818 175.510 0.023 0.000 1.146 89 N CA 0.501 53.581 53.050 0.050 0.000 0.980 89 N CB 1.409 39.903 38.487 0.012 0.000 1.124 89 N HN 0.083 nan 8.380 nan 0.000 0.458 90 A N 1.304 124.136 122.820 0.019 0.000 1.933 90 A HA 0.152 4.475 4.320 0.004 0.000 0.218 90 A C 0.851 178.447 177.584 0.020 0.000 1.175 90 A CA 1.772 53.811 52.037 0.004 0.000 0.628 90 A CB -0.113 18.863 19.000 -0.041 0.000 0.814 90 A HN 0.759 nan 8.150 nan 0.000 0.444 91 A N -2.012 120.835 122.820 0.045 0.000 2.564 91 A HA 0.670 4.993 4.320 0.004 0.000 0.288 91 A C -1.300 176.311 177.584 0.046 0.000 1.164 91 A CA -0.726 51.359 52.037 0.080 0.000 0.712 91 A CB 0.826 19.943 19.000 0.195 0.000 1.303 91 A HN 0.141 nan 8.150 nan 0.000 0.418 92 Q N -0.408 119.404 119.800 0.021 0.000 2.351 92 Q HA 0.789 5.131 4.340 0.004 0.000 0.273 92 Q C -1.343 174.671 176.000 0.024 0.000 1.077 92 Q CA -0.363 55.368 55.803 -0.119 0.000 0.843 92 Q CB 1.644 30.177 28.738 -0.343 0.000 1.367 92 Q HN 0.766 nan 8.270 nan 0.000 0.449 93 F N -1.965 117.977 119.950 -0.014 0.000 2.183 93 F HA -0.219 4.310 4.527 0.004 0.000 0.318 93 F C 0.269 176.108 175.800 0.065 0.000 1.290 93 F CA -0.260 57.760 58.000 0.033 0.000 0.912 93 F CB -0.711 38.345 39.000 0.093 0.000 4.135 93 F HN 0.741 nan 8.300 nan 0.000 0.137 94 W N 0.380 121.904 121.300 0.374 0.000 2.421 94 W HA -0.073 4.588 4.660 0.003 0.000 0.270 94 W C 1.837 178.537 176.519 0.302 0.000 1.233 94 W CA 1.347 58.900 57.345 0.347 0.000 1.226 94 W CB -0.156 29.532 29.460 0.380 0.000 1.121 94 W HN 0.544 nan 8.180 nan 0.000 0.579 95 D N -2.146 118.469 120.400 0.358 0.000 2.479 95 D HA 0.198 4.840 4.640 0.004 0.000 0.218 95 D C 1.575 177.778 176.300 -0.161 0.000 1.177 95 D CA 0.240 54.246 54.000 0.010 0.000 0.830 95 D CB -0.363 40.397 40.800 -0.067 0.000 1.014 95 D HN 0.029 nan 8.370 nan 0.000 0.503 96 G N 2.259 111.100 108.800 0.068 0.000 2.225 96 G HA2 -0.434 3.529 3.960 0.004 0.000 0.267 96 G HA3 -0.434 3.529 3.960 0.004 0.000 0.267 96 G C 1.120 176.088 174.900 0.114 0.000 1.024 96 G CA 0.680 45.860 45.100 0.134 0.000 0.784 96 G HN 0.617 nan 8.290 nan 0.000 0.507 97 R N -0.598 119.985 120.500 0.139 0.000 2.189 97 R HA 0.474 4.816 4.340 0.004 0.000 0.218 97 R C 1.196 177.599 176.300 0.173 0.000 1.074 97 R CA 1.105 57.261 56.100 0.093 0.000 0.991 97 R CB 0.087 30.381 30.300 -0.009 0.000 0.883 97 R HN 1.029 nan 8.270 nan 0.000 0.457 98 A N 1.485 124.493 122.820 0.313 0.000 2.305 98 A HA 0.260 4.583 4.320 0.004 0.000 0.322 98 A C 0.554 178.202 177.584 0.107 0.000 1.187 98 A CA -0.749 51.418 52.037 0.217 0.000 0.825 98 A CB 1.515 20.669 19.000 0.258 0.000 1.164 98 A HN 0.295 nan 8.150 nan 0.000 0.498 99 K N 0.878 121.318 120.400 0.067 0.000 2.057 99 K HA -0.087 4.236 4.320 0.004 0.000 0.206 99 K C 0.052 176.658 176.600 0.009 0.000 1.050 99 K CA 2.083 58.395 56.287 0.042 0.000 0.935 99 K CB 0.015 32.535 32.500 0.033 0.000 0.715 99 K HN 0.946 nan 8.250 nan 0.000 0.439 100 D N -3.144 117.246 120.400 -0.017 0.000 2.768 100 D HA 0.059 4.701 4.640 0.004 0.000 0.327 100 D C 0.528 176.776 176.300 -0.087 0.000 1.302 100 D CA -0.732 53.237 54.000 -0.052 0.000 0.897 100 D CB 0.171 40.949 40.800 -0.037 0.000 1.420 100 D HN -0.108 nan 8.370 nan 0.000 0.494 101 L N -0.104 121.055 121.223 -0.105 0.000 2.141 101 L HA 0.116 4.458 4.340 0.004 0.000 0.209 101 L C 2.356 179.172 176.870 -0.091 0.000 1.094 101 L CA 1.729 56.494 54.840 -0.125 0.000 0.763 101 L CB -0.642 41.340 42.059 -0.129 0.000 0.908 101 L HN 0.702 nan 8.230 nan 0.000 0.437 102 G N -0.336 108.427 108.800 -0.062 0.000 2.404 102 G HA2 -0.273 3.689 3.960 0.004 0.000 0.215 102 G HA3 -0.273 3.689 3.960 0.004 0.000 0.215 102 G C 1.476 176.339 174.900 -0.062 0.000 1.174 102 G CA 0.683 45.751 45.100 -0.053 0.000 0.780 102 G HN 0.433 nan 8.290 nan 0.000 0.537 103 E N -0.343 119.836 120.200 -0.035 0.000 2.106 103 E HA -0.173 4.179 4.350 0.004 0.000 0.192 103 E C 2.393 179.009 176.600 0.027 0.000 0.984 103 E CA 0.908 57.307 56.400 -0.002 0.000 0.806 103 E CB -0.166 29.550 29.700 0.026 0.000 0.750 103 E HN 0.381 nan 8.360 nan 0.000 0.458 104 Q N 0.790 120.575 119.800 -0.024 0.000 2.096 104 Q HA -0.168 4.174 4.340 0.004 0.000 0.204 104 Q C 1.965 177.967 176.000 0.003 0.000 0.982 104 Q CA 1.800 57.561 55.803 -0.070 0.000 0.850 104 Q CB -0.354 28.159 28.738 -0.375 0.000 0.901 104 Q HN 0.354 nan 8.270 nan 0.000 0.422 105 A N 0.999 123.790 122.820 -0.048 0.000 2.019 105 A HA -0.177 4.145 4.320 0.004 0.000 0.219 105 A C 2.022 179.604 177.584 -0.002 0.000 1.164 105 A CA 1.596 53.611 52.037 -0.038 0.000 0.644 105 A CB -0.332 18.628 19.000 -0.067 0.000 0.805 105 A HN 0.445 nan 8.150 nan 0.000 0.449 106 K N -0.547 119.845 120.400 -0.014 0.000 2.217 106 K HA -0.008 4.314 4.320 0.004 0.000 0.202 106 K C 2.075 178.820 176.600 0.241 0.000 1.051 106 K CA 0.675 57.008 56.287 0.076 0.000 0.952 106 K CB -0.295 32.235 32.500 0.050 0.000 0.736 106 K HN 0.438 nan 8.250 nan 0.000 0.453 107 G N 2.916 111.853 108.800 0.229 0.000 2.511 107 G HA2 -0.199 3.763 3.960 0.004 0.000 0.216 107 G HA3 -0.199 3.763 3.960 0.004 0.000 0.216 107 G C -0.845 174.180 174.900 0.209 0.000 1.218 107 G CA 0.618 45.866 45.100 0.247 0.000 0.788 107 G HN 0.200 nan 8.290 nan 0.000 0.560 108 P HA -0.088 nan 4.420 nan 0.000 0.216 108 P C 1.874 179.257 177.300 0.139 0.000 1.150 108 P CA 0.900 64.103 63.100 0.171 0.000 0.843 108 P CB -0.118 31.677 31.700 0.159 0.000 0.787 109 I N -0.149 120.520 120.570 0.165 0.000 2.194 109 I HA -0.258 3.914 4.170 0.004 0.000 0.246 109 I C 2.469 178.666 176.117 0.134 0.000 1.093 109 I CA 1.858 63.263 61.300 0.176 0.000 1.355 109 I CB -0.811 37.373 38.000 0.306 0.000 1.046 109 I HN -0.011 nan 8.210 nan 0.000 0.413 110 Q N -0.676 119.203 119.800 0.131 0.000 2.356 110 Q HA 0.080 4.422 4.340 0.004 0.000 0.205 110 Q C 0.528 176.556 176.000 0.046 0.000 0.901 110 Q CA -0.221 55.624 55.803 0.071 0.000 0.938 110 Q CB 0.032 28.805 28.738 0.058 0.000 1.081 110 Q HN 0.332 nan 8.270 nan 0.000 0.517 111 N N 1.199 119.928 118.700 0.048 0.000 2.452 111 N HA -0.057 4.686 4.740 0.004 0.000 0.266 111 N C 0.898 176.374 175.510 -0.056 0.000 1.209 111 N CA 0.273 53.325 53.050 0.003 0.000 0.929 111 N CB 1.131 39.635 38.487 0.027 0.000 1.063 111 N HN 0.182 nan 8.380 nan 0.000 0.472 112 S N 2.132 117.740 115.700 -0.154 0.000 2.400 112 S HA -0.172 4.300 4.470 0.004 0.000 0.232 112 S C 1.698 176.102 174.600 -0.327 0.000 1.025 112 S CA 1.476 59.414 58.200 -0.437 0.000 0.993 112 S CB -0.542 62.424 63.200 -0.391 0.000 0.808 112 S HN 0.460 nan 8.310 nan 0.000 0.478 113 V N -1.769 118.070 119.914 -0.126 0.000 3.623 113 V HA 0.350 4.472 4.120 0.004 0.000 0.271 113 V C 1.112 177.216 176.094 0.017 0.000 1.248 113 V CA 0.352 62.629 62.300 -0.038 0.000 1.156 113 V CB -0.690 31.118 31.823 -0.024 0.000 0.870 113 V HN 0.429 nan 8.190 nan 0.000 0.453 114 E N 0.140 120.357 120.200 0.029 0.000 3.376 114 E HA 0.372 4.725 4.350 0.004 0.000 0.294 114 E C 1.621 178.291 176.600 0.116 0.000 0.882 114 E CA 0.177 56.616 56.400 0.065 0.000 1.130 114 E CB 0.070 29.809 29.700 0.065 0.000 2.830 114 E HN 0.296 nan 8.360 nan 0.000 0.562 115 M N -0.069 119.596 119.600 0.109 0.000 2.447 115 M HA 0.077 4.560 4.480 0.004 0.000 0.264 115 M C 0.096 176.486 176.300 0.150 0.000 1.095 115 M CA 0.705 56.088 55.300 0.137 0.000 1.125 115 M CB -0.023 32.644 32.600 0.110 0.000 1.389 115 M HN 0.434 nan 8.290 nan 0.000 0.459 116 H N 0.192 119.231 119.070 -0.051 0.000 2.791 116 H HA -0.163 4.396 4.556 0.004 0.000 0.302 116 H C 0.165 175.404 175.328 -0.149 0.000 1.198 116 H CA 0.107 56.041 56.048 -0.189 0.000 1.145 116 H CB -0.464 28.947 29.762 -0.586 0.000 1.385 116 H HN 0.384 nan 8.280 nan 0.000 0.409 117 S N -0.958 114.778 115.700 0.059 0.000 2.786 117 S HA 0.784 5.256 4.470 0.004 0.000 0.302 117 S C -0.117 174.457 174.600 -0.043 0.000 1.080 117 S CA 0.247 58.444 58.200 -0.006 0.000 0.925 117 S CB 2.037 65.253 63.200 0.027 0.000 1.325 117 S HN 0.552 nan 8.310 nan 0.000 0.576 118 T N -0.892 113.597 114.554 -0.109 0.000 2.889 118 T HA 0.501 4.854 4.350 0.004 0.000 0.315 118 T C -2.624 171.836 174.700 -0.400 0.000 1.291 118 T CA -1.285 60.684 62.100 -0.219 0.000 1.028 118 T CB 1.175 69.942 68.868 -0.168 0.000 1.235 118 T HN 0.298 nan 8.240 nan 0.000 0.491 119 P HA -0.189 nan 4.420 nan 0.000 0.216 119 P C 1.445 178.499 177.300 -0.409 0.000 1.150 119 P CA 1.213 63.689 63.100 -1.041 0.000 0.843 119 P CB 0.225 31.277 31.700 -1.080 0.000 0.787 120 Q N -0.893 118.741 119.800 -0.277 0.000 2.079 120 Q HA -0.138 4.204 4.340 0.004 0.000 0.200 120 Q C 2.080 178.007 176.000 -0.121 0.000 0.974 120 Q CA 0.954 56.660 55.803 -0.162 0.000 0.840 120 Q CB -0.597 28.064 28.738 -0.127 0.000 0.898 120 Q HN 0.049 nan 8.270 nan 0.000 0.430 121 L N 0.024 121.176 121.223 -0.119 0.000 2.056 121 L HA -0.117 4.225 4.340 0.004 0.000 0.207 121 L C 2.193 179.034 176.870 -0.048 0.000 1.078 121 L CA 1.234 56.033 54.840 -0.068 0.000 0.749 121 L CB -0.541 41.484 42.059 -0.056 0.000 0.901 121 L HN 0.110 nan 8.230 nan 0.000 0.433 122 V N -0.444 119.431 119.914 -0.065 0.000 2.295 122 V HA -0.310 3.813 4.120 0.004 0.000 0.246 122 V C 2.482 178.543 176.094 -0.055 0.000 1.049 122 V CA 2.052 64.341 62.300 -0.019 0.000 1.024 122 V CB -0.457 31.417 31.823 0.086 0.000 0.648 122 V HN 0.500 nan 8.190 nan 0.000 0.447 123 E N -0.710 119.443 120.200 -0.077 0.000 2.106 123 E HA -0.270 4.082 4.350 0.004 0.000 0.192 123 E C 2.275 178.819 176.600 -0.093 0.000 0.984 123 E CA 1.170 57.504 56.400 -0.109 0.000 0.806 123 E CB -0.096 29.542 29.700 -0.103 0.000 0.750 123 E HN 0.602 nan 8.360 nan 0.000 0.458 124 Q N 0.137 119.898 119.800 -0.064 0.000 2.061 124 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 124 Q C 2.040 178.028 176.000 -0.020 0.000 0.984 124 Q CA 2.134 57.915 55.803 -0.038 0.000 0.846 124 Q CB 0.056 28.777 28.738 -0.029 0.000 0.902 124 Q HN 0.186 nan 8.270 nan 0.000 0.421 125 T N 0.845 115.387 114.554 -0.021 0.000 2.674 125 T HA -0.127 4.225 4.350 0.004 0.000 0.265 125 T C 1.765 176.451 174.700 -0.023 0.000 1.039 125 T CA 1.336 63.433 62.100 -0.005 0.000 1.150 125 T CB -0.257 68.609 68.868 -0.005 0.000 0.864 125 T HN 0.222 nan 8.240 nan 0.000 0.427 126 L N 0.714 121.874 121.223 -0.104 0.000 2.056 126 L HA 0.039 4.381 4.340 0.004 0.000 0.207 126 L C 3.030 179.894 176.870 -0.010 0.000 1.078 126 L CA 1.280 56.036 54.840 -0.141 0.000 0.749 126 L CB -1.024 40.841 42.059 -0.324 0.000 0.901 126 L HN 0.358 nan 8.230 nan 0.000 0.433 127 G N -0.408 108.359 108.800 -0.056 0.000 2.498 127 G HA2 -0.258 3.704 3.960 0.004 0.000 0.219 127 G HA3 -0.258 3.704 3.960 0.004 0.000 0.219 127 G C 1.735 176.657 174.900 0.036 0.000 1.119 127 G CA 1.036 46.126 45.100 -0.018 0.000 0.766 127 G HN 0.512 nan 8.290 nan 0.000 0.552 128 S N -0.595 115.137 115.700 0.052 0.000 2.528 128 S HA 0.298 4.770 4.470 0.004 0.000 0.219 128 S C 0.730 175.386 174.600 0.094 0.000 0.985 128 S CA -0.360 57.878 58.200 0.063 0.000 0.914 128 S CB -0.003 63.231 63.200 0.057 0.000 0.776 128 S HN 0.171 nan 8.310 nan 0.000 0.526 129 I N 2.336 122.994 120.570 0.147 0.000 2.354 129 I HA 0.361 4.533 4.170 0.004 0.000 0.286 129 I C -2.030 174.183 176.117 0.159 0.000 1.007 129 I CA -2.575 58.827 61.300 0.171 0.000 1.167 129 I CB 2.078 40.250 38.000 0.287 0.000 1.320 129 I HN -0.071 nan 8.210 nan 0.000 0.458 130 P HA -0.189 nan 4.420 nan 0.000 0.216 130 P C 1.081 178.427 177.300 0.077 0.000 1.153 130 P CA 1.387 64.535 63.100 0.080 0.000 0.858 130 P CB 0.301 32.031 31.700 0.049 0.000 0.789 131 E N -1.984 118.232 120.200 0.027 0.000 2.118 131 E HA -0.213 4.139 4.350 0.004 0.000 0.195 131 E C 1.879 178.482 176.600 0.005 0.000 0.992 131 E CA 1.232 57.612 56.400 -0.035 0.000 0.804 131 E CB -0.798 28.817 29.700 -0.141 0.000 0.741 131 E HN 0.345 nan 8.360 nan 0.000 0.458 132 Y N -0.045 120.338 120.300 0.138 0.000 2.184 132 Y HA -0.169 4.383 4.550 0.004 0.000 0.290 132 Y C 2.281 178.387 175.900 0.344 0.000 1.129 132 Y CA 0.627 58.879 58.100 0.253 0.000 1.144 132 Y CB -0.717 37.902 38.460 0.264 0.000 0.995 132 Y HN -0.110 nan 8.280 nan 0.000 0.513 133 V N 0.265 120.400 119.914 0.368 0.000 2.252 133 V HA -0.355 3.767 4.120 0.004 0.000 0.249 133 V C 2.108 178.353 176.094 0.251 0.000 1.056 133 V CA 2.354 64.807 62.300 0.254 0.000 1.022 133 V CB -0.735 31.173 31.823 0.142 0.000 0.641 133 V HN 0.316 nan 8.190 nan 0.000 0.445 134 D N -0.068 120.439 120.400 0.178 0.000 2.123 134 D HA -0.148 4.494 4.640 0.004 0.000 0.196 134 D C 2.101 178.489 176.300 0.147 0.000 0.992 134 D CA 1.625 55.702 54.000 0.130 0.000 0.833 134 D CB -0.220 40.623 40.800 0.072 0.000 0.954 134 D HN 0.398 nan 8.370 nan 0.000 0.455 135 A N -0.846 122.071 122.820 0.162 0.000 1.930 135 A HA -0.085 4.237 4.320 0.004 0.000 0.217 135 A C 2.130 179.774 177.584 0.100 0.000 1.175 135 A CA 0.905 52.995 52.037 0.088 0.000 0.627 135 A CB -1.029 17.996 19.000 0.042 0.000 0.815 135 A HN 0.305 nan 8.150 nan 0.000 0.443 136 F N -0.122 119.951 119.950 0.206 0.000 2.186 136 F HA -0.095 4.435 4.527 0.004 0.000 0.299 136 F C 2.570 178.512 175.800 0.238 0.000 1.090 136 F CA 1.591 59.758 58.000 0.278 0.000 1.307 136 F CB -0.180 38.952 39.000 0.220 0.000 1.019 136 F HN 0.096 nan 8.300 nan 0.000 0.489 137 R N 0.189 120.889 120.500 0.334 0.000 2.120 137 R HA -0.137 4.205 4.340 0.004 0.000 0.234 137 R C 1.921 178.310 176.300 0.149 0.000 1.123 137 R CA 1.302 57.532 56.100 0.218 0.000 0.975 137 R CB -0.228 30.164 30.300 0.153 0.000 0.866 137 R HN 0.291 nan 8.270 nan 0.000 0.446 138 K N -0.508 119.953 120.400 0.103 0.000 2.262 138 K HA 0.113 4.436 4.320 0.004 0.000 0.200 138 K C 1.896 178.474 176.600 -0.036 0.000 1.049 138 K CA 0.752 57.056 56.287 0.029 0.000 0.979 138 K CB 0.306 32.810 32.500 0.008 0.000 0.773 138 K HN 0.075 nan 8.250 nan 0.000 0.474 139 A N 0.561 123.340 122.820 -0.069 0.000 1.975 139 A HA 0.040 4.362 4.320 0.004 0.000 0.215 139 A C 0.596 177.853 177.584 -0.544 0.000 1.170 139 A CA 0.797 52.638 52.037 -0.328 0.000 0.656 139 A CB 0.014 18.761 19.000 -0.422 0.000 0.821 139 A HN 0.174 nan 8.150 nan 0.000 0.449 140 F N -0.262 119.716 119.950 0.047 0.000 2.542 140 F HA 0.310 4.839 4.527 0.004 0.000 0.323 140 F C -1.790 174.050 175.800 0.067 0.000 1.411 140 F CA -1.821 56.221 58.000 0.071 0.000 1.124 140 F CB 1.473 40.552 39.000 0.131 0.000 1.331 140 F HN 0.102 nan 8.300 nan 0.000 0.560 141 P HA -0.057 nan 4.420 nan 0.000 0.241 141 P C 0.547 177.902 177.300 0.092 0.000 1.191 141 P CA 0.833 63.988 63.100 0.092 0.000 0.771 141 P CB 0.330 32.053 31.700 0.038 0.000 0.929 142 K N -0.682 119.784 120.400 0.111 0.000 2.373 142 K HA 0.359 4.682 4.320 0.004 0.000 0.202 142 K C 0.723 177.387 176.600 0.107 0.000 1.025 142 K CA -0.201 56.142 56.287 0.092 0.000 1.115 142 K CB 1.026 33.572 32.500 0.077 0.000 0.858 142 K HN 0.012 nan 8.250 nan 0.000 0.525 143 A N 0.746 123.653 122.820 0.145 0.000 2.301 143 A HA 0.499 4.821 4.320 0.004 0.000 0.298 143 A C 1.321 178.953 177.584 0.080 0.000 1.185 143 A CA -0.169 51.938 52.037 0.116 0.000 0.830 143 A CB 0.773 19.856 19.000 0.138 0.000 1.112 143 A HN 0.261 nan 8.150 nan 0.000 0.508 144 G N 1.122 109.953 108.800 0.052 0.000 2.450 144 G HA2 -0.116 3.846 3.960 0.004 0.000 0.220 144 G HA3 -0.116 3.846 3.960 0.004 0.000 0.220 144 G C 0.814 175.733 174.900 0.030 0.000 1.130 144 G CA 1.113 46.236 45.100 0.037 0.000 0.760 144 G HN 0.657 nan 8.290 nan 0.000 0.557 145 K N 0.466 120.880 120.400 0.023 0.000 2.646 145 K HA 0.333 4.655 4.320 0.004 0.000 0.210 145 K C -1.993 174.605 176.600 -0.003 0.000 1.020 145 K CA -1.734 54.554 56.287 0.000 0.000 1.040 145 K CB 2.113 34.599 32.500 -0.024 0.000 1.253 145 K HN -0.115 nan 8.250 nan 0.000 0.532 146 P HA -0.145 nan 4.420 nan 0.000 0.214 146 P C 0.142 177.453 177.300 0.018 0.000 1.163 146 P CA 0.607 63.793 63.100 0.144 0.000 0.883 146 P CB 0.209 32.055 31.700 0.244 0.000 0.788 147 V N 1.183 120.999 119.914 -0.163 0.000 2.352 147 V HA 0.220 4.342 4.120 0.004 0.000 0.253 147 V C 0.631 176.481 176.094 -0.408 0.000 1.083 147 V CA 0.242 62.177 62.300 -0.607 0.000 0.993 147 V CB -0.834 30.701 31.823 -0.481 0.000 1.111 147 V HN 0.227 nan 8.190 nan 0.000 0.490 148 S N 3.916 119.372 115.700 -0.407 0.000 2.651 148 S HA 0.567 5.039 4.470 0.004 0.000 0.279 148 S C 0.206 174.738 174.600 -0.114 0.000 1.148 148 S CA -0.638 57.444 58.200 -0.197 0.000 0.837 148 S CB 1.528 64.653 63.200 -0.126 0.000 1.138 148 S HN 0.261 nan 8.310 nan 0.000 0.478 149 F N 1.646 121.498 119.950 -0.164 0.000 2.134 149 F HA 0.004 4.533 4.527 0.004 0.000 0.299 149 F C 1.677 177.430 175.800 -0.077 0.000 1.097 149 F CA 1.896 59.834 58.000 -0.103 0.000 1.264 149 F CB -0.595 38.361 39.000 -0.073 0.000 1.001 149 F HN 0.674 nan 8.300 nan 0.000 0.479 150 D N 0.071 120.425 120.400 -0.077 0.000 2.123 150 D HA -0.194 4.448 4.640 0.004 0.000 0.196 150 D C 1.898 178.059 176.300 -0.231 0.000 0.992 150 D CA 1.343 55.242 54.000 -0.168 0.000 0.833 150 D CB -0.545 40.206 40.800 -0.082 0.000 0.954 150 D HN 0.292 nan 8.370 nan 0.000 0.455 151 N N 0.288 118.805 118.700 -0.304 0.000 2.270 151 N HA -0.091 4.651 4.740 0.004 0.000 0.181 151 N C 1.788 177.210 175.510 -0.146 0.000 1.016 151 N CA 0.258 52.955 53.050 -0.587 0.000 0.870 151 N CB -0.331 37.533 38.487 -1.038 0.000 0.979 151 N HN 0.262 nan 8.380 nan 0.000 0.431 152 M N 0.988 120.620 119.600 0.053 0.000 2.065 152 M HA -0.170 4.312 4.480 0.004 0.000 0.259 152 M C 1.883 178.189 176.300 0.010 0.000 1.069 152 M CA 1.732 57.128 55.300 0.160 0.000 1.110 152 M CB -0.266 32.370 32.600 0.060 0.000 1.328 152 M HN 0.141 nan 8.290 nan 0.000 0.405 153 A N 0.746 123.463 122.820 -0.171 0.000 1.908 153 A HA -0.176 4.146 4.320 0.004 0.000 0.218 153 A C 2.074 179.639 177.584 -0.031 0.000 1.181 153 A CA 1.720 53.661 52.037 -0.161 0.000 0.627 153 A CB -1.098 17.721 19.000 -0.302 0.000 0.818 153 A HN 0.639 nan 8.150 nan 0.000 0.445 154 L N -0.927 120.303 121.223 0.011 0.000 2.083 154 L HA -0.210 4.133 4.340 0.004 0.000 0.209 154 L C 3.076 180.087 176.870 0.236 0.000 1.083 154 L CA 0.998 55.922 54.840 0.140 0.000 0.752 154 L CB -0.564 41.634 42.059 0.233 0.000 0.899 154 L HN 0.467 nan 8.230 nan 0.000 0.433 155 A N 0.496 123.499 122.820 0.306 0.000 1.855 155 A HA -0.158 4.164 4.320 0.004 0.000 0.215 155 A C 2.210 179.881 177.584 0.146 0.000 1.191 155 A CA 1.334 53.506 52.037 0.225 0.000 0.613 155 A CB -0.605 18.506 19.000 0.185 0.000 0.829 155 A HN 0.294 nan 8.150 nan 0.000 0.442 156 I N -0.306 120.349 120.570 0.141 0.000 2.118 156 I HA -0.355 3.818 4.170 0.004 0.000 0.241 156 I C 2.627 178.822 176.117 0.130 0.000 1.070 156 I CA 2.170 63.574 61.300 0.174 0.000 1.327 156 I CB -0.564 37.520 38.000 0.140 0.000 1.034 156 I HN 0.622 nan 8.210 nan 0.000 0.405 157 E N 1.409 121.643 120.200 0.057 0.000 2.070 157 E HA -0.300 4.052 4.350 0.004 0.000 0.197 157 E C 2.202 178.797 176.600 -0.009 0.000 1.004 157 E CA 1.777 58.176 56.400 -0.002 0.000 0.805 157 E CB -0.125 29.566 29.700 -0.015 0.000 0.744 157 E HN 0.498 nan 8.360 nan 0.000 0.451 158 A N -0.022 122.817 122.820 0.033 0.000 1.972 158 A HA -0.195 4.127 4.320 0.004 0.000 0.219 158 A C 2.046 179.648 177.584 0.031 0.000 1.169 158 A CA 1.525 53.569 52.037 0.012 0.000 0.635 158 A CB -0.839 18.167 19.000 0.011 0.000 0.810 158 A HN 0.629 nan 8.150 nan 0.000 0.446 159 Y N 0.661 120.921 120.300 -0.066 0.000 2.153 159 Y HA -0.103 4.449 4.550 0.003 0.000 0.289 159 Y C 2.173 177.988 175.900 -0.142 0.000 1.127 159 Y CA 1.873 59.917 58.100 -0.092 0.000 1.131 159 Y CB -0.559 37.860 38.460 -0.069 0.000 0.995 159 Y HN 0.464 nan 8.280 nan 0.000 0.505 160 E N 0.214 120.211 120.200 -0.338 0.000 2.058 160 E HA -0.253 4.100 4.350 0.004 0.000 0.194 160 E C 2.353 178.735 176.600 -0.364 0.000 0.997 160 E CA 1.155 57.293 56.400 -0.436 0.000 0.801 160 E CB -0.430 29.134 29.700 -0.227 0.000 0.746 160 E HN 0.560 nan 8.360 nan 0.000 0.450 161 A N 1.115 123.775 122.820 -0.267 0.000 2.009 161 A HA -0.267 4.055 4.320 0.004 0.000 0.222 161 A C 2.378 179.797 177.584 -0.275 0.000 1.175 161 A CA 2.375 54.250 52.037 -0.269 0.000 0.651 161 A CB -1.069 17.820 19.000 -0.185 0.000 0.815 161 A HN 0.449 nan 8.150 nan 0.000 0.459 162 T N -2.673 111.715 114.554 -0.277 0.000 3.100 162 T HA 0.322 4.674 4.350 0.004 0.000 0.253 162 T C 0.573 175.095 174.700 -0.298 0.000 1.118 162 T CA 0.023 61.981 62.100 -0.237 0.000 1.058 162 T CB -0.443 68.322 68.868 -0.172 0.000 0.953 162 T HN 0.240 nan 8.240 nan 0.000 0.515 163 L N 3.698 124.683 121.223 -0.397 0.000 2.395 163 L HA 0.442 4.784 4.340 0.004 0.000 0.268 163 L C 0.097 176.778 176.870 -0.315 0.000 1.223 163 L CA -0.823 53.766 54.840 -0.419 0.000 1.093 163 L CB -0.117 41.707 42.059 -0.392 0.000 1.349 163 L HN 0.218 nan 8.230 nan 0.000 0.427 164 V N -0.407 119.350 119.914 -0.263 0.000 3.019 164 V HA 0.773 4.895 4.120 0.004 0.000 0.317 164 V C 0.365 176.353 176.094 -0.176 0.000 1.094 164 V CA -0.452 61.779 62.300 -0.116 0.000 1.000 164 V CB 1.973 33.820 31.823 0.041 0.000 1.060 164 V HN 0.545 nan 8.190 nan 0.000 0.443 165 T N 0.485 114.995 114.554 -0.074 0.000 3.327 165 T HA 0.548 4.901 4.350 0.004 0.000 0.373 165 T C -2.319 172.360 174.700 -0.036 0.000 1.589 165 T CA -1.414 60.634 62.100 -0.086 0.000 1.497 165 T CB 0.645 69.484 68.868 -0.048 0.000 1.032 165 T HN 0.776 nan 8.240 nan 0.000 0.640 166 P HA 0.370 nan 4.420 nan 0.000 0.277 166 P C -0.426 176.857 177.300 -0.029 0.000 1.271 166 P CA 0.046 63.127 63.100 -0.033 0.000 0.795 166 P CB 0.456 32.135 31.700 -0.036 0.000 1.101 167 D N -2.515 117.869 120.400 -0.026 0.000 2.870 167 D HA -0.124 4.518 4.640 0.004 0.000 0.228 167 D C 0.077 176.377 176.300 -0.002 0.000 1.147 167 D CA 1.032 55.023 54.000 -0.016 0.000 0.757 167 D CB -2.182 38.609 40.800 -0.016 0.000 1.091 167 D HN 0.530 nan 8.370 nan 0.000 0.429 168 S N -1.319 114.383 115.700 0.003 0.000 2.576 168 S HA 0.332 4.804 4.470 0.004 0.000 0.272 168 S C -1.343 173.284 174.600 0.045 0.000 1.352 168 S CA -0.932 57.279 58.200 0.018 0.000 1.021 168 S CB 1.690 64.901 63.200 0.018 0.000 0.887 168 S HN -0.178 nan 8.310 nan 0.000 0.542 169 P HA -0.099 nan 4.420 nan 0.000 0.217 169 P C 1.149 178.554 177.300 0.175 0.000 1.148 169 P CA 0.790 63.945 63.100 0.091 0.000 0.828 169 P CB -0.078 31.661 31.700 0.066 0.000 0.783 170 F N 1.201 121.138 119.950 -0.022 0.000 2.102 170 F HA -0.180 4.349 4.527 0.004 0.000 0.298 170 F C 1.544 177.406 175.800 0.102 0.000 1.105 170 F CA 1.667 59.675 58.000 0.014 0.000 1.239 170 F CB -0.937 37.993 39.000 -0.118 0.000 0.991 170 F HN -0.146 nan 8.300 nan 0.000 0.474 171 D N 0.153 120.496 120.400 -0.096 0.000 2.219 171 D HA -0.111 4.531 4.640 0.004 0.000 0.205 171 D C 2.469 178.714 176.300 -0.092 0.000 0.970 171 D CA 1.011 54.899 54.000 -0.187 0.000 0.851 171 D CB -0.331 40.409 40.800 -0.100 0.000 0.943 171 D HN 0.318 nan 8.370 nan 0.000 0.488 172 L N -0.438 120.784 121.223 -0.001 0.000 2.056 172 L HA -0.160 4.182 4.340 0.004 0.000 0.207 172 L C 2.318 179.225 176.870 0.062 0.000 1.078 172 L CA 0.826 55.683 54.840 0.027 0.000 0.749 172 L CB -0.493 41.597 42.059 0.051 0.000 0.901 172 L HN 0.070 nan 8.230 nan 0.000 0.433 173 Y N 0.762 121.056 120.300 -0.010 0.000 2.070 173 Y HA -0.323 4.229 4.550 0.004 0.000 0.280 173 Y C 2.413 178.351 175.900 0.063 0.000 1.148 173 Y CA 1.622 59.748 58.100 0.043 0.000 1.125 173 Y CB -0.344 38.162 38.460 0.076 0.000 0.975 173 Y HN -0.069 nan 8.280 nan 0.000 0.492 174 L N 1.108 122.202 121.223 -0.216 0.000 2.051 174 L HA -0.280 4.063 4.340 0.004 0.000 0.214 174 L C 2.178 179.012 176.870 -0.061 0.000 1.076 174 L CA 1.903 56.558 54.840 -0.309 0.000 0.758 174 L CB -1.115 40.714 42.059 -0.383 0.000 0.890 174 L HN 0.297 nan 8.230 nan 0.000 0.433 175 K N -1.320 119.039 120.400 -0.070 0.000 2.525 175 K HA 0.122 4.445 4.320 0.004 0.000 0.192 175 K C 1.152 177.720 176.600 -0.054 0.000 1.029 175 K CA 0.642 56.898 56.287 -0.050 0.000 1.029 175 K CB 0.002 32.470 32.500 -0.053 0.000 0.814 175 K HN 0.522 nan 8.250 nan 0.000 0.503 176 G N 1.654 110.418 108.800 -0.060 0.000 2.227 176 G HA2 -0.187 3.775 3.960 0.004 0.000 0.168 176 G HA3 -0.187 3.775 3.960 0.004 0.000 0.168 176 G C -0.540 174.294 174.900 -0.110 0.000 1.006 176 G CA -0.317 44.694 45.100 -0.148 0.000 0.684 176 G HN 0.307 nan 8.290 nan 0.000 0.489 177 D N 1.129 121.506 120.400 -0.038 0.000 2.374 177 D HA 0.400 5.043 4.640 0.004 0.000 0.240 177 D C 1.061 177.411 176.300 0.083 0.000 1.229 177 D CA -0.273 53.737 54.000 0.017 0.000 0.895 177 D CB 0.717 41.544 40.800 0.046 0.000 1.046 177 D HN 0.180 nan 8.370 nan 0.000 0.498 178 D N 2.485 122.922 120.400 0.061 0.000 2.348 178 D HA -0.053 4.589 4.640 0.004 0.000 0.216 178 D C 1.159 177.608 176.300 0.248 0.000 0.970 178 D CA 0.907 55.011 54.000 0.173 0.000 0.889 178 D CB 0.391 41.241 40.800 0.083 0.000 0.912 178 D HN 0.292 nan 8.370 nan 0.000 0.524 179 K N -0.442 120.055 120.400 0.163 0.000 2.393 179 K HA 0.210 4.533 4.320 0.004 0.000 0.193 179 K C 1.789 178.471 176.600 0.137 0.000 1.026 179 K CA 0.352 56.718 56.287 0.132 0.000 1.064 179 K CB 0.584 33.132 32.500 0.079 0.000 0.833 179 K HN 0.061 nan 8.250 nan 0.000 0.521 180 A N 1.524 124.454 122.820 0.183 0.000 1.972 180 A HA -0.050 4.272 4.320 0.004 0.000 0.219 180 A C 1.101 178.766 177.584 0.134 0.000 1.169 180 A CA 0.884 53.016 52.037 0.158 0.000 0.635 180 A CB -0.238 18.872 19.000 0.183 0.000 0.810 180 A HN 0.143 nan 8.150 nan 0.000 0.446 181 L N 1.361 122.665 121.223 0.135 0.000 2.289 181 L HA 0.311 4.653 4.340 0.004 0.000 0.285 181 L C -0.235 176.654 176.870 0.032 0.000 1.049 181 L CA -0.963 53.891 54.840 0.023 0.000 0.804 181 L CB 1.265 43.224 42.059 -0.165 0.000 1.195 181 L HN 0.441 nan 8.230 nan 0.000 0.428 182 D N 2.202 122.613 120.400 0.018 0.000 2.414 182 D HA 0.207 4.850 4.640 0.004 0.000 0.251 182 D C 1.011 177.314 176.300 0.004 0.000 1.252 182 D CA -0.123 53.888 54.000 0.017 0.000 0.999 182 D CB 0.942 41.749 40.800 0.011 0.000 1.093 182 D HN 0.486 nan 8.370 nan 0.000 0.515 183 A N -0.799 122.026 122.820 0.009 0.000 1.933 183 A HA -0.235 4.087 4.320 0.004 0.000 0.218 183 A C 2.116 179.697 177.584 -0.006 0.000 1.175 183 A CA 1.927 53.967 52.037 0.006 0.000 0.628 183 A CB -1.028 17.978 19.000 0.011 0.000 0.814 183 A HN 0.725 nan 8.150 nan 0.000 0.444 184 Q N -0.711 119.084 119.800 -0.007 0.000 2.079 184 Q HA -0.228 4.114 4.340 0.004 0.000 0.200 184 Q C 2.220 178.214 176.000 -0.010 0.000 0.974 184 Q CA 1.680 57.477 55.803 -0.010 0.000 0.840 184 Q CB -0.129 28.601 28.738 -0.013 0.000 0.898 184 Q HN 0.808 nan 8.270 nan 0.000 0.430 185 Q N 0.140 119.934 119.800 -0.010 0.000 2.050 185 Q HA -0.171 4.171 4.340 0.004 0.000 0.202 185 Q C 2.050 178.018 176.000 -0.053 0.000 0.980 185 Q CA 1.501 57.306 55.803 0.003 0.000 0.840 185 Q CB 0.026 28.764 28.738 0.001 0.000 0.898 185 Q HN 0.255 nan 8.270 nan 0.000 0.424 186 K N 0.923 121.272 120.400 -0.084 0.000 2.044 186 K HA -0.204 4.119 4.320 0.004 0.000 0.210 186 K C 2.048 178.588 176.600 -0.101 0.000 1.049 186 K CA 1.451 57.667 56.287 -0.119 0.000 0.927 186 K CB -0.126 32.342 32.500 -0.053 0.000 0.713 186 K HN 0.103 nan 8.250 nan 0.000 0.443 187 K N -0.008 120.358 120.400 -0.057 0.000 2.057 187 K HA -0.127 4.196 4.320 0.004 0.000 0.207 187 K C 2.333 178.894 176.600 -0.065 0.000 1.049 187 K CA 1.379 57.639 56.287 -0.045 0.000 0.931 187 K CB -0.346 32.142 32.500 -0.020 0.000 0.714 187 K HN 0.310 nan 8.250 nan 0.000 0.440 188 G N 1.823 110.588 108.800 -0.058 0.000 2.446 188 G HA2 -0.271 3.692 3.960 0.004 0.000 0.217 188 G HA3 -0.271 3.692 3.960 0.004 0.000 0.217 188 G C 1.438 176.179 174.900 -0.265 0.000 1.168 188 G CA 0.746 45.819 45.100 -0.045 0.000 0.771 188 G HN 0.185 nan 8.290 nan 0.000 0.551 189 L N 0.568 121.445 121.223 -0.577 0.000 2.013 189 L HA -0.033 4.309 4.340 0.004 0.000 0.212 189 L C 2.538 179.171 176.870 -0.395 0.000 1.073 189 L CA 2.228 56.453 54.840 -1.024 0.000 0.753 189 L CB -0.494 41.077 42.059 -0.814 0.000 0.890 189 L HN 0.022 nan 8.230 nan 0.000 0.432 190 K N -0.122 120.159 120.400 -0.197 0.000 2.057 190 K HA -0.078 4.245 4.320 0.004 0.000 0.207 190 K C 2.047 178.622 176.600 -0.041 0.000 1.049 190 K CA 1.544 57.787 56.287 -0.073 0.000 0.931 190 K CB -0.600 31.875 32.500 -0.042 0.000 0.714 190 K HN 0.510 nan 8.250 nan 0.000 0.440 191 A N -0.022 122.772 122.820 -0.043 0.000 1.930 191 A HA -0.137 4.185 4.320 0.004 0.000 0.217 191 A C 2.160 179.749 177.584 0.008 0.000 1.175 191 A CA 1.085 53.115 52.037 -0.011 0.000 0.627 191 A CB -0.655 18.346 19.000 0.001 0.000 0.815 191 A HN 0.355 nan 8.150 nan 0.000 0.443 192 F N 0.371 120.219 119.950 -0.170 0.000 2.075 192 F HA -0.190 4.340 4.527 0.004 0.000 0.297 192 F C 2.407 178.173 175.800 -0.057 0.000 1.113 192 F CA 2.242 60.158 58.000 -0.139 0.000 1.218 192 F CB -0.232 38.565 39.000 -0.338 0.000 0.984 192 F HN 0.144 nan 8.300 nan 0.000 0.472 193 M N -0.139 119.554 119.600 0.154 0.000 2.067 193 M HA -0.212 4.270 4.480 0.004 0.000 0.260 193 M C 1.748 178.043 176.300 -0.008 0.000 1.069 193 M CA 1.858 57.219 55.300 0.103 0.000 1.117 193 M CB -0.698 31.979 32.600 0.128 0.000 1.334 193 M HN 0.051 nan 8.290 nan 0.000 0.407 194 D N 0.244 120.637 120.400 -0.012 0.000 2.144 194 D HA -0.076 4.566 4.640 0.004 0.000 0.200 194 D C 2.046 178.320 176.300 -0.044 0.000 0.978 194 D CA 1.181 55.166 54.000 -0.023 0.000 0.833 194 D CB -0.236 40.556 40.800 -0.014 0.000 0.961 194 D HN 0.215 nan 8.370 nan 0.000 0.470 195 S N -0.889 114.772 115.700 -0.065 0.000 2.481 195 S HA 0.124 4.597 4.470 0.004 0.000 0.231 195 S C 1.691 176.230 174.600 -0.103 0.000 0.996 195 S CA 0.904 59.057 58.200 -0.078 0.000 0.942 195 S CB 0.286 63.433 63.200 -0.088 0.000 0.768 195 S HN 0.487 nan 8.310 nan 0.000 0.520 196 G N -0.106 108.616 108.800 -0.131 0.000 2.144 196 G HA2 -0.280 3.682 3.960 0.004 0.000 0.218 196 G HA3 -0.280 3.682 3.960 0.004 0.000 0.218 196 G C 0.820 175.598 174.900 -0.203 0.000 0.988 196 G CA 0.065 45.084 45.100 -0.135 0.000 0.659 196 G HN 0.520 nan 8.290 nan 0.000 0.522 197 C N 1.244 120.327 119.300 -0.362 0.000 2.403 197 C HA -0.022 4.440 4.460 0.004 0.000 0.277 197 C C 3.176 177.978 174.990 -0.313 0.000 1.248 197 C CA 2.037 60.740 59.018 -0.525 0.000 1.762 197 C CB -1.192 25.692 27.740 -1.428 0.000 2.014 197 C HN 1.131 nan 8.230 nan 0.000 0.486 198 S N 1.270 116.841 115.700 -0.215 0.000 2.603 198 S HA 0.155 4.627 4.470 0.004 0.000 0.229 198 S C 1.698 176.332 174.600 0.056 0.000 0.972 198 S CA 0.916 59.211 58.200 0.157 0.000 0.935 198 S CB -0.336 63.042 63.200 0.297 0.000 0.769 198 S HN 0.634 nan 8.310 nan 0.000 0.536 199 A N 0.715 123.500 122.820 -0.058 0.000 1.930 199 A HA -0.009 4.313 4.320 0.004 0.000 0.217 199 A C 2.242 179.745 177.584 -0.135 0.000 1.175 199 A CA 1.428 53.409 52.037 -0.092 0.000 0.627 199 A CB -1.111 17.806 19.000 -0.139 0.000 0.815 199 A HN 0.746 nan 8.150 nan 0.000 0.443 200 C N -1.763 117.391 119.300 -0.243 0.000 2.700 200 C HA 0.235 4.697 4.460 0.004 0.000 0.297 200 C C 0.741 175.638 174.990 -0.154 0.000 1.293 200 C CA -0.537 58.264 59.018 -0.362 0.000 1.756 200 C CB -0.871 26.356 27.740 -0.855 0.000 2.210 200 C HN 0.545 nan 8.230 nan 0.000 0.553 201 H N 3.093 122.244 119.070 0.136 0.000 2.680 201 H HA 0.328 4.887 4.556 0.004 0.000 0.260 201 H C -0.652 174.940 175.328 0.439 0.000 1.328 201 H CA 0.217 56.442 56.048 0.294 0.000 1.269 201 H CB 0.147 30.147 29.762 0.396 0.000 1.446 201 H HN 0.661 nan 8.280 nan 0.000 0.527 202 N N 0.149 119.099 118.700 0.417 0.000 3.229 202 N HA 0.511 5.254 4.740 0.004 0.000 0.315 202 N C 0.588 176.313 175.510 0.359 0.000 1.520 202 N CA -0.169 53.141 53.050 0.433 0.000 0.769 202 N CB 0.721 39.306 38.487 0.164 0.000 1.766 202 N HN 0.462 nan 8.380 nan 0.000 0.618 203 G N -0.428 108.547 108.800 0.291 0.000 2.569 203 G HA2 -0.285 3.677 3.960 0.004 0.000 0.259 203 G HA3 -0.285 3.677 3.960 0.004 0.000 0.259 203 G C 0.506 175.545 174.900 0.232 0.000 1.263 203 G CA 0.483 45.703 45.100 0.199 0.000 0.928 203 G HN 0.685 nan 8.290 nan 0.000 0.572 204 I N 0.451 121.076 120.570 0.092 0.000 2.163 204 I HA -0.086 4.086 4.170 0.004 0.000 0.243 204 I C 2.248 178.396 176.117 0.052 0.000 1.085 204 I CA 2.226 63.518 61.300 -0.013 0.000 1.347 204 I CB -0.624 37.246 38.000 -0.216 0.000 1.044 204 I HN 0.437 nan 8.210 nan 0.000 0.408 205 N N 0.002 118.769 118.700 0.112 0.000 2.280 205 N HA 0.197 4.939 4.740 0.004 0.000 0.192 205 N C 0.005 175.615 175.510 0.166 0.000 1.109 205 N CA -0.077 53.055 53.050 0.136 0.000 0.855 205 N CB 0.206 38.789 38.487 0.161 0.000 0.974 205 N HN 0.103 nan 8.380 nan 0.000 0.482 206 L N -0.302 121.067 121.223 0.244 0.000 3.713 206 L HA -0.216 4.126 4.340 0.004 0.000 0.499 206 L C 0.685 177.785 176.870 0.382 0.000 1.281 206 L CA 0.997 56.039 54.840 0.336 0.000 0.796 206 L CB -1.901 40.248 42.059 0.150 0.000 1.535 206 L HN 0.372 nan 8.230 nan 0.000 0.851 207 G N -2.113 106.870 108.800 0.306 0.000 2.343 207 G HA2 0.538 4.500 3.960 0.004 0.000 0.465 207 G HA3 0.538 4.500 3.960 0.004 0.000 0.465 207 G C 0.553 175.549 174.900 0.159 0.000 1.282 207 G CA -0.079 45.162 45.100 0.235 0.000 0.996 207 G HN 1.495 nan 8.290 nan 0.000 0.521 208 G N -1.653 107.218 108.800 0.119 0.000 2.175 208 G HA2 -0.108 3.854 3.960 0.004 0.000 0.244 208 G HA3 -0.108 3.854 3.960 0.004 0.000 0.244 208 G C 0.931 175.853 174.900 0.035 0.000 0.982 208 G CA 1.473 46.619 45.100 0.076 0.000 0.641 208 G HN 1.178 nan 8.290 nan 0.000 0.527 209 Q N -0.735 119.073 119.800 0.013 0.000 2.280 209 Q HA 0.654 4.996 4.340 0.004 0.000 0.228 209 Q C 0.919 176.787 176.000 -0.219 0.000 0.857 209 Q CA 1.169 56.940 55.803 -0.054 0.000 0.939 209 Q CB 1.346 30.088 28.738 0.008 0.000 1.114 209 Q HN 1.484 nan 8.270 nan 0.000 0.514 210 A N 0.061 122.703 122.820 -0.296 0.000 2.610 210 A HA 0.669 4.991 4.320 0.004 0.000 0.291 210 A C -1.842 175.277 177.584 -0.775 0.000 1.086 210 A CA -0.684 50.964 52.037 -0.648 0.000 0.677 210 A CB 0.680 19.407 19.000 -0.455 0.000 1.278 210 A HN 0.045 nan 8.150 nan 0.000 0.414 211 Y N -0.380 119.523 120.300 -0.661 0.000 2.360 211 Y HA 0.778 5.330 4.550 0.004 0.000 0.337 211 Y C -0.595 174.813 175.900 -0.820 0.000 1.039 211 Y CA -1.184 56.628 58.100 -0.480 0.000 1.109 211 Y CB 1.161 39.492 38.460 -0.215 0.000 1.201 211 Y HN 0.488 nan 8.280 nan 0.000 0.458 212 F N 1.910 122.003 119.950 0.240 0.000 2.599 212 F HA 0.600 5.130 4.527 0.004 0.000 0.311 212 F C -2.573 173.357 175.800 0.216 0.000 1.076 212 F CA -3.042 55.062 58.000 0.173 0.000 0.937 212 F CB 1.724 40.793 39.000 0.115 0.000 1.282 212 F HN 0.251 nan 8.300 nan 0.000 0.460 213 P HA -0.048 nan 4.420 nan 0.000 0.266 213 P C -0.507 177.065 177.300 0.453 0.000 1.195 213 P CA 0.078 63.390 63.100 0.354 0.000 0.768 213 P CB 0.275 32.133 31.700 0.264 0.000 0.838 214 F N 3.952 124.098 119.950 0.327 0.000 2.464 214 F HA 0.429 4.958 4.527 0.003 0.000 0.353 214 F C 1.057 176.914 175.800 0.095 0.000 1.191 214 F CA -0.316 57.808 58.000 0.207 0.000 1.147 214 F CB -1.261 37.865 39.000 0.210 0.000 1.294 214 F HN 0.602 nan 8.300 nan 0.000 0.583 215 G N 5.520 114.545 108.800 0.376 0.000 2.798 215 G HA2 -0.202 3.760 3.960 0.004 0.000 0.167 215 G HA3 -0.202 3.760 3.960 0.004 0.000 0.167 215 G C 0.456 175.442 174.900 0.142 0.000 1.082 215 G CA -0.033 45.158 45.100 0.151 0.000 0.905 215 G HN 0.758 nan 8.290 nan 0.000 0.514 216 L N -0.167 121.149 121.223 0.156 0.000 2.083 216 L HA 0.111 4.453 4.340 0.004 0.000 0.209 216 L C 2.312 179.227 176.870 0.076 0.000 1.083 216 L CA 2.902 57.816 54.840 0.122 0.000 0.752 216 L CB -0.115 42.008 42.059 0.107 0.000 0.899 216 L HN 0.393 nan 8.230 nan 0.000 0.433 217 V N -1.776 118.172 119.914 0.057 0.000 2.785 217 V HA 0.092 4.214 4.120 0.004 0.000 0.226 217 V C 0.683 176.790 176.094 0.022 0.000 1.127 217 V CA 0.297 62.617 62.300 0.033 0.000 1.193 217 V CB -0.206 31.630 31.823 0.022 0.000 0.926 217 V HN 0.135 nan 8.190 nan 0.000 0.507 218 K N 1.163 121.572 120.400 0.013 0.000 2.159 218 K HA 0.398 4.721 4.320 0.004 0.000 0.266 218 K C -0.510 176.070 176.600 -0.033 0.000 0.975 218 K CA -0.504 55.777 56.287 -0.011 0.000 0.865 218 K CB 1.818 34.307 32.500 -0.019 0.000 1.087 218 K HN 0.093 nan 8.250 nan 0.000 0.446 219 K N 4.074 124.436 120.400 -0.064 0.000 2.412 219 K HA 0.087 4.409 4.320 0.004 0.000 0.281 219 K C -1.931 174.548 176.600 -0.202 0.000 1.027 219 K CA -1.310 54.898 56.287 -0.132 0.000 0.989 219 K CB 0.414 32.832 32.500 -0.135 0.000 0.935 219 K HN 0.360 nan 8.250 nan 0.000 0.475 220 P HA -0.053 nan 4.420 nan 0.000 0.274 220 P C -0.612 176.480 177.300 -0.346 0.000 1.260 220 P CA -0.293 62.560 63.100 -0.412 0.000 0.793 220 P CB 0.446 31.628 31.700 -0.864 0.000 1.048 221 D N -0.490 119.747 120.400 -0.273 0.000 2.449 221 D HA 0.005 4.648 4.640 0.004 0.000 0.236 221 D C 1.050 177.200 176.300 -0.249 0.000 1.149 221 D CA 0.057 53.935 54.000 -0.204 0.000 0.878 221 D CB 0.988 41.708 40.800 -0.134 0.000 1.198 221 D HN 0.327 nan 8.370 nan 0.000 0.446 222 A N 2.745 125.450 122.820 -0.192 0.000 2.209 222 A HA -0.110 4.212 4.320 0.004 0.000 0.212 222 A C 2.093 179.587 177.584 -0.150 0.000 1.158 222 A CA 1.283 53.208 52.037 -0.188 0.000 0.742 222 A CB -0.308 18.611 19.000 -0.135 0.000 0.790 222 A HN 0.607 nan 8.150 nan 0.000 0.472 223 S N -0.489 115.135 115.700 -0.126 0.000 2.383 223 S HA -0.088 4.384 4.470 0.004 0.000 0.227 223 S C 1.516 176.042 174.600 -0.123 0.000 1.026 223 S CA 1.383 59.528 58.200 -0.091 0.000 0.981 223 S CB -0.602 62.569 63.200 -0.050 0.000 0.818 223 S HN 0.261 nan 8.310 nan 0.000 0.472 224 V N 0.462 120.265 119.914 -0.184 0.000 3.235 224 V HA 0.320 4.442 4.120 0.004 0.000 0.259 224 V C 0.688 176.564 176.094 -0.363 0.000 1.133 224 V CA 0.651 62.808 62.300 -0.239 0.000 1.128 224 V CB -0.290 31.380 31.823 -0.254 0.000 0.757 224 V HN 0.447 nan 8.190 nan 0.000 0.469 225 L N 2.931 123.944 121.223 -0.350 0.000 2.637 225 L HA 0.500 4.842 4.340 0.004 0.000 0.241 225 L C -2.472 174.300 176.870 -0.164 0.000 1.398 225 L CA -2.017 52.654 54.840 -0.280 0.000 0.895 225 L CB 0.901 42.650 42.059 -0.517 0.000 1.183 225 L HN 0.012 nan 8.230 nan 0.000 0.497 226 P HA 0.070 nan 4.420 nan 0.000 0.265 226 P C 0.726 178.091 177.300 0.109 0.000 1.193 226 P CA 0.224 63.332 63.100 0.013 0.000 0.765 226 P CB 0.875 32.599 31.700 0.040 0.000 0.823 227 S N 1.768 117.523 115.700 0.092 0.000 2.474 227 S HA -0.068 4.404 4.470 0.004 0.000 0.235 227 S C 1.983 176.731 174.600 0.246 0.000 0.997 227 S CA 1.015 59.340 58.200 0.210 0.000 0.949 227 S CB -1.163 62.108 63.200 0.119 0.000 0.766 227 S HN 0.587 nan 8.310 nan 0.000 0.517 228 G N 0.648 109.548 108.800 0.167 0.000 2.712 228 G HA2 0.034 3.997 3.960 0.004 0.000 0.212 228 G HA3 0.034 3.997 3.960 0.004 0.000 0.212 228 G C 0.147 175.140 174.900 0.155 0.000 1.142 228 G CA 0.236 45.414 45.100 0.130 0.000 0.789 228 G HN 0.516 nan 8.290 nan 0.000 0.535 229 D N 0.286 120.832 120.400 0.243 0.000 2.427 229 D HA 0.266 4.909 4.640 0.004 0.000 0.226 229 D C 0.544 177.047 176.300 0.340 0.000 1.076 229 D CA -0.362 53.800 54.000 0.270 0.000 0.849 229 D CB 0.847 41.844 40.800 0.328 0.000 1.052 229 D HN 0.037 nan 8.370 nan 0.000 0.515 230 K N 2.343 122.792 120.400 0.081 0.000 2.437 230 K HA 0.261 4.583 4.320 0.004 0.000 0.205 230 K C 1.264 177.667 176.600 -0.328 0.000 1.026 230 K CA -0.094 56.056 56.287 -0.230 0.000 1.153 230 K CB 0.612 32.935 32.500 -0.295 0.000 0.863 230 K HN 0.663 nan 8.250 nan 0.000 0.502 231 G N 2.678 111.219 108.800 -0.433 0.000 2.660 231 G HA2 -0.406 3.556 3.960 0.004 0.000 0.321 231 G HA3 -0.406 3.556 3.960 0.004 0.000 0.321 231 G C 0.830 175.453 174.900 -0.461 0.000 1.246 231 G CA 0.354 44.889 45.100 -0.942 0.000 1.000 231 G HN 0.350 nan 8.290 nan 0.000 0.550 232 R N -0.250 119.971 120.500 -0.466 0.000 2.189 232 R HA 0.032 4.375 4.340 0.004 0.000 0.223 232 R C 2.430 178.611 176.300 -0.198 0.000 1.092 232 R CA 1.437 57.346 56.100 -0.320 0.000 0.989 232 R CB -0.507 29.585 30.300 -0.346 0.000 0.876 232 R HN 0.494 nan 8.270 nan 0.000 0.457 233 F N 2.207 121.982 119.950 -0.292 0.000 2.115 233 F HA -0.299 4.231 4.527 0.004 0.000 0.300 233 F C 2.310 177.999 175.800 -0.184 0.000 1.092 233 F CA 1.649 59.512 58.000 -0.228 0.000 1.245 233 F CB -0.306 38.537 39.000 -0.263 0.000 0.995 233 F HN 0.025 nan 8.300 nan 0.000 0.481 234 A N -0.553 122.139 122.820 -0.213 0.000 1.972 234 A HA -0.102 4.220 4.320 0.004 0.000 0.219 234 A C 2.260 179.690 177.584 -0.258 0.000 1.169 234 A CA 1.848 53.735 52.037 -0.250 0.000 0.635 234 A CB -1.251 17.674 19.000 -0.125 0.000 0.810 234 A HN 0.300 nan 8.150 nan 0.000 0.446 235 V N -0.061 119.712 119.914 -0.234 0.000 2.346 235 V HA -0.151 3.972 4.120 0.004 0.000 0.244 235 V C 2.771 178.742 176.094 -0.206 0.000 1.037 235 V CA 2.317 64.498 62.300 -0.198 0.000 1.029 235 V CB -1.037 30.672 31.823 -0.190 0.000 0.663 235 V HN 0.799 nan 8.190 nan 0.000 0.454 236 T N -4.659 109.751 114.554 -0.240 0.000 3.015 236 T HA 0.081 4.434 4.350 0.004 0.000 0.250 236 T C 0.950 175.488 174.700 -0.270 0.000 1.057 236 T CA 0.111 62.089 62.100 -0.204 0.000 1.066 236 T CB 0.132 68.911 68.868 -0.148 0.000 0.959 236 T HN 0.298 nan 8.240 nan 0.000 0.488 237 K N 1.114 121.219 120.400 -0.490 0.000 3.209 237 K HA -0.118 4.204 4.320 0.004 0.000 0.289 237 K C -0.460 175.922 176.600 -0.362 0.000 1.191 237 K CA 0.814 56.668 56.287 -0.722 0.000 0.851 237 K CB -3.030 29.197 32.500 -0.454 0.000 1.242 237 K HN 0.538 nan 8.250 nan 0.000 0.480 238 T N 1.410 115.876 114.554 -0.147 0.000 2.733 238 T HA 0.193 4.545 4.350 0.004 0.000 0.294 238 T C 1.409 176.287 174.700 0.296 0.000 0.956 238 T CA -0.390 61.748 62.100 0.064 0.000 0.987 238 T CB 1.812 70.686 68.868 0.011 0.000 0.920 238 T HN 0.187 nan 8.240 nan 0.000 0.470 239 Q N 3.521 123.501 119.800 0.300 0.000 2.133 239 Q HA -0.178 4.164 4.340 0.004 0.000 0.208 239 Q C 2.262 178.277 176.000 0.025 0.000 0.991 239 Q CA 2.589 58.483 55.803 0.152 0.000 0.867 239 Q CB -0.613 28.151 28.738 0.044 0.000 0.911 239 Q HN 0.760 nan 8.270 nan 0.000 0.417 240 S N -0.783 114.944 115.700 0.045 0.000 2.465 240 S HA -0.120 4.352 4.470 0.004 0.000 0.241 240 S C 1.012 175.627 174.600 0.025 0.000 1.000 240 S CA 1.190 59.406 58.200 0.026 0.000 0.964 240 S CB -0.214 63.006 63.200 0.033 0.000 0.763 240 S HN 0.361 nan 8.310 nan 0.000 0.512 241 D N 1.520 121.946 120.400 0.042 0.000 2.340 241 D HA 0.117 4.759 4.640 0.004 0.000 0.220 241 D C 0.375 176.642 176.300 -0.055 0.000 1.039 241 D CA 0.137 54.138 54.000 0.002 0.000 0.866 241 D CB -0.208 40.587 40.800 -0.009 0.000 0.913 241 D HN 0.686 nan 8.370 nan 0.000 0.523 242 E N 0.357 120.484 120.200 -0.121 0.000 2.415 242 E HA -0.126 4.227 4.350 0.004 0.000 0.260 242 E C -0.237 176.217 176.600 -0.244 0.000 1.016 242 E CA -0.051 56.116 56.400 -0.389 0.000 0.924 242 E CB 0.052 29.393 29.700 -0.598 0.000 0.961 242 E HN 0.121 nan 8.360 nan 0.000 0.459 243 Y N -0.103 120.132 120.300 -0.108 0.000 4.272 243 Y HA -0.229 4.323 4.550 0.004 0.000 0.232 243 Y C -0.509 175.380 175.900 -0.018 0.000 1.149 243 Y CA 0.244 58.343 58.100 -0.001 0.000 1.961 243 Y CB -2.162 36.394 38.460 0.159 0.000 1.611 243 Y HN 0.297 nan 8.280 nan 0.000 0.682 244 V N 1.783 121.591 119.914 -0.177 0.000 2.432 244 V HA 0.507 4.630 4.120 0.004 0.000 0.275 244 V C 0.206 176.050 176.094 -0.416 0.000 1.043 244 V CA -0.378 61.870 62.300 -0.087 0.000 0.925 244 V CB 0.895 32.689 31.823 -0.048 0.000 0.985 244 V HN 0.125 nan 8.190 nan 0.000 0.466 245 F N 2.564 122.623 119.950 0.181 0.000 2.611 245 F HA 0.581 5.111 4.527 0.005 0.000 0.324 245 F C 0.398 176.392 175.800 0.324 0.000 1.061 245 F CA -1.046 57.082 58.000 0.213 0.000 0.954 245 F CB 1.455 40.606 39.000 0.252 0.000 1.301 245 F HN 0.279 nan 8.300 nan 0.000 0.482 246 R N 1.525 122.378 120.500 0.589 0.000 2.489 246 R HA 0.485 4.827 4.340 0.004 0.000 0.287 246 R C -0.347 176.215 176.300 0.436 0.000 1.053 246 R CA -0.321 56.109 56.100 0.549 0.000 1.036 246 R CB 0.474 31.046 30.300 0.453 0.000 0.966 246 R HN 0.814 nan 8.270 nan 0.000 0.432 247 A N 3.867 126.898 122.820 0.352 0.000 2.561 247 A HA 0.205 4.527 4.320 0.004 0.000 0.251 247 A C 0.240 177.951 177.584 0.212 0.000 1.062 247 A CA 0.447 52.634 52.037 0.251 0.000 0.761 247 A CB 0.013 19.109 19.000 0.160 0.000 0.986 247 A HN 0.878 nan 8.150 nan 0.000 0.510 248 A N 5.894 128.905 122.820 0.317 0.000 2.492 248 A HA 0.535 4.858 4.320 0.004 0.000 0.254 248 A C -2.026 175.721 177.584 0.272 0.000 1.091 248 A CA -1.205 50.983 52.037 0.253 0.000 0.768 248 A CB -0.300 18.905 19.000 0.342 0.000 1.028 248 A HN 0.685 nan 8.150 nan 0.000 0.498 249 P HA 0.146 nan 4.420 nan 0.000 0.271 249 P C 0.108 177.473 177.300 0.108 0.000 1.216 249 P CA 0.026 63.214 63.100 0.146 0.000 0.771 249 P CB 0.779 32.526 31.700 0.079 0.000 0.864 250 L N 1.053 122.330 121.223 0.090 0.000 2.640 250 L HA 0.151 4.494 4.340 0.004 0.000 0.230 250 L C 1.252 178.066 176.870 -0.094 0.000 1.123 250 L CA -0.215 54.604 54.840 -0.035 0.000 0.900 250 L CB -0.197 41.789 42.059 -0.121 0.000 1.146 250 L HN 0.237 nan 8.230 nan 0.000 0.484 251 R N 2.036 122.516 120.500 -0.034 0.000 2.538 251 R HA -0.039 4.304 4.340 0.004 0.000 0.282 251 R C 0.510 176.795 176.300 -0.026 0.000 1.009 251 R CA 0.227 56.309 56.100 -0.031 0.000 1.063 251 R CB -0.185 30.138 30.300 0.039 0.000 0.945 251 R HN 0.323 nan 8.270 nan 0.000 0.414 252 N N 0.023 118.693 118.700 -0.050 0.000 2.713 252 N HA -0.219 4.523 4.740 0.004 0.000 0.251 252 N C 1.092 176.573 175.510 -0.048 0.000 1.117 252 N CA 0.962 53.994 53.050 -0.030 0.000 0.770 252 N CB -1.159 37.363 38.487 0.058 0.000 1.137 252 N HN 0.438 nan 8.380 nan 0.000 0.566 253 V N 0.854 120.716 119.914 -0.088 0.000 2.380 253 V HA -0.269 3.853 4.120 0.004 0.000 0.251 253 V C 2.419 178.500 176.094 -0.022 0.000 1.063 253 V CA 2.741 65.011 62.300 -0.050 0.000 1.055 253 V CB -0.539 31.184 31.823 -0.167 0.000 0.657 253 V HN 0.561 nan 8.190 nan 0.000 0.455 254 A N -0.731 121.969 122.820 -0.199 0.000 2.076 254 A HA -0.072 4.250 4.320 0.004 0.000 0.220 254 A C 1.961 179.489 177.584 -0.093 0.000 1.160 254 A CA 1.852 53.712 52.037 -0.294 0.000 0.653 254 A CB -0.428 18.141 19.000 -0.719 0.000 0.801 254 A HN 0.625 nan 8.150 nan 0.000 0.455 255 L N -0.613 120.585 121.223 -0.041 0.000 2.640 255 L HA 0.085 4.427 4.340 0.004 0.000 0.230 255 L C 1.198 178.060 176.870 -0.014 0.000 1.123 255 L CA 0.925 55.762 54.840 -0.006 0.000 0.900 255 L CB 0.108 42.175 42.059 0.014 0.000 1.146 255 L HN 0.489 nan 8.230 nan 0.000 0.484 256 T N -3.450 111.093 114.554 -0.019 0.000 3.339 256 T HA 0.471 4.823 4.350 0.004 0.000 0.292 256 T C 0.489 174.990 174.700 -0.332 0.000 1.012 256 T CA -0.250 61.792 62.100 -0.096 0.000 0.937 256 T CB 0.382 69.226 68.868 -0.040 0.000 1.164 256 T HN 0.076 nan 8.240 nan 0.000 0.509 257 A N 3.264 125.798 122.820 -0.476 0.000 2.483 257 A HA 0.605 4.927 4.320 0.004 0.000 0.238 257 A C -2.049 175.037 177.584 -0.830 0.000 1.070 257 A CA -1.081 50.316 52.037 -1.068 0.000 0.770 257 A CB 0.051 18.729 19.000 -0.538 0.000 1.008 257 A HN 0.396 nan 8.150 nan 0.000 0.497 258 P HA 0.447 nan 4.420 nan 0.000 0.279 258 P C -1.206 175.434 177.300 -1.099 0.000 1.276 258 P CA -0.071 62.168 63.100 -1.435 0.000 0.801 258 P CB 0.450 31.081 31.700 -1.781 0.000 1.127 259 Y N -1.731 118.296 120.300 -0.455 0.000 2.549 259 Y HA 0.560 5.112 4.550 0.003 0.000 0.339 259 Y C 0.289 175.945 175.900 -0.407 0.000 1.053 259 Y CA -0.268 57.554 58.100 -0.464 0.000 1.105 259 Y CB 0.553 38.603 38.460 -0.685 0.000 1.258 259 Y HN 0.278 nan 8.280 nan 0.000 0.478 260 F N -0.575 119.423 119.950 0.080 0.000 2.183 260 F HA -0.256 4.274 4.527 0.005 0.000 0.318 260 F C 1.683 177.025 175.800 -0.763 0.000 1.222 260 F CA 0.142 58.005 58.000 -0.229 0.000 0.912 260 F CB -0.541 38.377 39.000 -0.136 0.000 4.135 260 F HN 0.860 nan 8.300 nan 0.000 0.137 261 H N -0.462 117.888 119.070 -1.199 0.000 2.457 261 H HA -0.070 4.489 4.556 0.004 0.000 0.297 261 H C 1.551 176.407 175.328 -0.787 0.000 1.092 261 H CA 1.820 56.783 56.048 -1.809 0.000 1.309 261 H CB -0.487 28.227 29.762 -1.746 0.000 1.382 261 H HN 0.511 nan 8.280 nan 0.000 0.535 262 S N -0.492 114.647 115.700 -0.936 0.000 2.524 262 S HA 0.223 4.696 4.470 0.004 0.000 0.216 262 S C 1.794 176.205 174.600 -0.315 0.000 0.987 262 S CA 0.281 58.161 58.200 -0.534 0.000 0.909 262 S CB -0.183 62.690 63.200 -0.546 0.000 0.781 262 S HN 0.766 nan 8.310 nan 0.000 0.521 263 G N 1.756 110.366 108.800 -0.317 0.000 2.283 263 G HA2 -0.263 3.699 3.960 0.004 0.000 0.280 263 G HA3 -0.263 3.699 3.960 0.004 0.000 0.280 263 G C 0.677 175.357 174.900 -0.367 0.000 1.029 263 G CA 0.545 45.430 45.100 -0.359 0.000 0.840 263 G HN 0.479 nan 8.290 nan 0.000 0.505 264 Q N -1.317 118.357 119.800 -0.209 0.000 2.408 264 Q HA 0.216 4.558 4.340 0.004 0.000 0.205 264 Q C 1.093 177.085 176.000 -0.014 0.000 0.919 264 Q CA 0.583 56.342 55.803 -0.073 0.000 0.932 264 Q CB 0.806 29.533 28.738 -0.019 0.000 1.058 264 Q HN 0.524 nan 8.270 nan 0.000 0.517 265 V N 0.658 120.512 119.914 -0.100 0.000 2.334 265 V HA 0.164 4.287 4.120 0.004 0.000 0.281 265 V C -0.141 175.930 176.094 -0.039 0.000 1.016 265 V CA -0.510 61.828 62.300 0.064 0.000 0.832 265 V CB 1.023 32.968 31.823 0.204 0.000 0.999 265 V HN 0.287 nan 8.190 nan 0.000 0.439 266 W N 1.121 122.457 121.300 0.060 0.000 2.996 266 W HA 0.274 4.938 4.660 0.007 0.000 0.270 266 W C 0.831 177.431 176.519 0.136 0.000 1.280 266 W CA -0.145 57.203 57.345 0.005 0.000 1.549 266 W CB 0.795 30.247 29.460 -0.013 0.000 1.079 266 W HN 0.383 nan 8.180 nan 0.000 0.629 267 E N 1.023 121.453 120.200 0.384 0.000 2.133 267 E HA 0.094 4.446 4.350 0.004 0.000 0.274 267 E C 0.695 177.418 176.600 0.205 0.000 0.930 267 E CA -0.475 56.097 56.400 0.288 0.000 0.770 267 E CB 2.034 31.851 29.700 0.195 0.000 1.104 267 E HN -0.104 nan 8.360 nan 0.000 0.403 268 L N 4.701 125.997 121.223 0.123 0.000 2.131 268 L HA -0.197 4.146 4.340 0.004 0.000 0.210 268 L C 2.173 178.999 176.870 -0.074 0.000 1.092 268 L CA 1.918 56.652 54.840 -0.176 0.000 0.759 268 L CB -0.458 41.491 42.059 -0.183 0.000 0.903 268 L HN 0.514 nan 8.230 nan 0.000 0.435 269 K N -1.613 118.802 120.400 0.025 0.000 2.097 269 K HA -0.173 4.149 4.320 0.004 0.000 0.206 269 K C 1.424 178.056 176.600 0.054 0.000 1.049 269 K CA 1.668 57.978 56.287 0.038 0.000 0.933 269 K CB -0.535 31.995 32.500 0.049 0.000 0.717 269 K HN 0.276 nan 8.250 nan 0.000 0.442 270 D N 1.469 121.917 120.400 0.080 0.000 2.149 270 D HA -0.063 4.579 4.640 0.004 0.000 0.201 270 D C 2.075 178.469 176.300 0.157 0.000 0.972 270 D CA 1.385 55.455 54.000 0.116 0.000 0.835 270 D CB -0.094 40.790 40.800 0.140 0.000 0.966 270 D HN 0.420 nan 8.370 nan 0.000 0.476 271 A N 1.002 123.876 122.820 0.091 0.000 1.877 271 A HA -0.143 4.179 4.320 0.004 0.000 0.216 271 A C 2.570 180.260 177.584 0.176 0.000 1.186 271 A CA 1.238 53.326 52.037 0.084 0.000 0.620 271 A CB -0.822 17.903 19.000 -0.458 0.000 0.822 271 A HN 0.128 nan 8.150 nan 0.000 0.443 272 V N -0.083 119.857 119.914 0.044 0.000 2.332 272 V HA -0.275 3.847 4.120 0.004 0.000 0.248 272 V C 3.053 179.207 176.094 0.100 0.000 1.055 272 V CA 2.056 64.395 62.300 0.065 0.000 1.038 272 V CB -1.310 30.535 31.823 0.036 0.000 0.651 272 V HN 0.629 nan 8.190 nan 0.000 0.450 273 A N -0.147 122.732 122.820 0.099 0.000 1.902 273 A HA -0.170 4.152 4.320 0.004 0.000 0.217 273 A C 2.175 179.824 177.584 0.109 0.000 1.181 273 A CA 1.931 54.021 52.037 0.087 0.000 0.623 273 A CB -0.564 18.480 19.000 0.073 0.000 0.818 273 A HN 0.501 nan 8.150 nan 0.000 0.443 274 I N -0.789 119.882 120.570 0.167 0.000 2.226 274 I HA -0.289 3.883 4.170 0.004 0.000 0.245 274 I C 2.729 178.950 176.117 0.174 0.000 1.100 274 I CA 1.154 62.552 61.300 0.165 0.000 1.374 274 I CB -0.244 37.894 38.000 0.230 0.000 1.057 274 I HN 0.279 nan 8.210 nan 0.000 0.413 275 M N 0.266 120.007 119.600 0.235 0.000 2.086 275 M HA -0.131 4.351 4.480 0.004 0.000 0.261 275 M C 2.478 178.840 176.300 0.104 0.000 1.067 275 M CA 2.018 57.432 55.300 0.191 0.000 1.116 275 M CB -1.785 30.940 32.600 0.209 0.000 1.348 275 M HN 0.363 nan 8.290 nan 0.000 0.407 276 G N 0.253 109.096 108.800 0.072 0.000 2.529 276 G HA2 -0.300 3.662 3.960 0.004 0.000 0.219 276 G HA3 -0.300 3.662 3.960 0.004 0.000 0.219 276 G C 1.395 176.315 174.900 0.034 0.000 1.177 276 G CA 1.636 46.757 45.100 0.034 0.000 0.773 276 G HN 0.530 nan 8.290 nan 0.000 0.573 277 N N 0.649 119.374 118.700 0.043 0.000 2.062 277 N HA 0.042 4.784 4.740 0.004 0.000 0.191 277 N C 2.588 178.116 175.510 0.031 0.000 1.042 277 N CA 1.126 54.192 53.050 0.028 0.000 0.845 277 N CB -0.213 38.286 38.487 0.019 0.000 1.024 277 N HN 0.346 nan 8.380 nan 0.000 0.424 278 A N 0.561 123.413 122.820 0.053 0.000 1.902 278 A HA -0.131 4.191 4.320 0.004 0.000 0.217 278 A C 1.956 179.593 177.584 0.088 0.000 1.181 278 A CA 1.293 53.370 52.037 0.066 0.000 0.623 278 A CB -0.146 18.923 19.000 0.115 0.000 0.818 278 A HN 0.222 nan 8.150 nan 0.000 0.443 279 Q N -1.265 118.586 119.800 0.085 0.000 2.373 279 Q HA 0.293 4.635 4.340 0.004 0.000 0.210 279 Q C 1.567 177.574 176.000 0.011 0.000 0.913 279 Q CA 0.651 56.487 55.803 0.056 0.000 0.911 279 Q CB 0.282 29.044 28.738 0.040 0.000 1.040 279 Q HN 0.673 nan 8.270 nan 0.000 0.521 280 L N -1.434 119.793 121.223 0.007 0.000 2.781 280 L HA 0.323 4.665 4.340 0.004 0.000 0.245 280 L C 0.841 177.709 176.870 -0.003 0.000 1.118 280 L CA 0.319 55.152 54.840 -0.012 0.000 0.918 280 L CB 0.519 42.562 42.059 -0.026 0.000 1.246 280 L HN 0.241 nan 8.230 nan 0.000 0.526 281 G N 1.752 110.556 108.800 0.006 0.000 2.221 281 G HA2 -0.309 3.653 3.960 0.004 0.000 0.265 281 G HA3 -0.309 3.653 3.960 0.004 0.000 0.265 281 G C 0.077 174.978 174.900 0.002 0.000 1.041 281 G CA 0.417 45.520 45.100 0.005 0.000 0.807 281 G HN 0.310 nan 8.290 nan 0.000 0.502 282 K N -0.132 120.270 120.400 0.003 0.000 2.426 282 K HA 0.349 4.671 4.320 0.004 0.000 0.254 282 K C -0.214 176.390 176.600 0.007 0.000 0.936 282 K CA -0.798 55.489 56.287 0.001 0.000 0.801 282 K CB 0.845 33.342 32.500 -0.005 0.000 1.139 282 K HN 0.045 nan 8.250 nan 0.000 0.424 283 Q N 4.172 123.976 119.800 0.007 0.000 2.344 283 Q HA 0.174 4.517 4.340 0.004 0.000 0.253 283 Q C -0.454 175.552 176.000 0.010 0.000 1.050 283 Q CA -0.148 55.661 55.803 0.011 0.000 0.912 283 Q CB 0.460 29.203 28.738 0.009 0.000 1.258 283 Q HN 0.552 nan 8.270 nan 0.000 0.443 284 L N 1.746 122.978 121.223 0.014 0.000 2.426 284 L HA 0.187 4.529 4.340 0.004 0.000 0.271 284 L C 0.578 177.457 176.870 0.015 0.000 1.169 284 L CA -0.290 54.557 54.840 0.013 0.000 0.836 284 L CB 0.698 42.768 42.059 0.018 0.000 1.112 284 L HN 0.519 nan 8.230 nan 0.000 0.465 285 A N 5.437 128.264 122.820 0.012 0.000 2.440 285 A HA 0.317 4.639 4.320 0.004 0.000 0.251 285 A C -1.313 176.280 177.584 0.014 0.000 1.089 285 A CA -1.220 50.824 52.037 0.011 0.000 0.779 285 A CB -0.027 18.978 19.000 0.008 0.000 1.022 285 A HN 0.646 nan 8.150 nan 0.000 0.492 286 P HA -0.253 nan 4.420 nan 0.000 0.219 286 P C 0.719 178.028 177.300 0.015 0.000 1.153 286 P CA 2.069 65.179 63.100 0.017 0.000 0.865 286 P CB 0.228 31.936 31.700 0.014 0.000 0.788 287 D N -0.980 119.427 120.400 0.012 0.000 2.103 287 D HA -0.133 4.509 4.640 0.004 0.000 0.199 287 D C 1.591 177.899 176.300 0.012 0.000 0.978 287 D CA 1.047 55.053 54.000 0.010 0.000 0.829 287 D CB -0.411 40.393 40.800 0.007 0.000 0.981 287 D HN -0.012 nan 8.370 nan 0.000 0.464 288 D N -0.238 120.170 120.400 0.014 0.000 2.123 288 D HA -0.136 4.506 4.640 0.004 0.000 0.196 288 D C 2.275 178.593 176.300 0.029 0.000 0.992 288 D CA 0.670 54.680 54.000 0.017 0.000 0.833 288 D CB -0.391 40.417 40.800 0.014 0.000 0.954 288 D HN 0.157 nan 8.370 nan 0.000 0.455 289 V N 1.306 121.238 119.914 0.029 0.000 2.261 289 V HA -0.239 3.883 4.120 0.004 0.000 0.246 289 V C 2.373 178.488 176.094 0.035 0.000 1.047 289 V CA 1.719 64.041 62.300 0.037 0.000 1.015 289 V CB -0.526 31.317 31.823 0.034 0.000 0.642 289 V HN 0.190 nan 8.190 nan 0.000 0.446 290 E N 0.380 120.594 120.200 0.024 0.000 2.070 290 E HA -0.248 4.105 4.350 0.004 0.000 0.197 290 E C 2.130 178.739 176.600 0.016 0.000 1.004 290 E CA 1.608 58.016 56.400 0.015 0.000 0.805 290 E CB -0.248 29.455 29.700 0.005 0.000 0.744 290 E HN 0.607 nan 8.360 nan 0.000 0.451 291 N N 0.730 119.443 118.700 0.021 0.000 2.106 291 N HA -0.112 4.630 4.740 0.004 0.000 0.188 291 N C 1.968 177.515 175.510 0.062 0.000 1.029 291 N CA 0.900 53.966 53.050 0.025 0.000 0.848 291 N CB -0.269 38.227 38.487 0.014 0.000 1.007 291 N HN 0.178 nan 8.380 nan 0.000 0.423 292 I N 0.681 121.303 120.570 0.086 0.000 2.286 292 I HA -0.206 3.966 4.170 0.004 0.000 0.248 292 I C 2.038 178.239 176.117 0.140 0.000 1.115 292 I CA 0.629 62.030 61.300 0.168 0.000 1.392 292 I CB -0.137 37.976 38.000 0.187 0.000 1.065 292 I HN -0.095 nan 8.210 nan 0.000 0.418 293 V N 1.055 121.015 119.914 0.077 0.000 2.255 293 V HA -0.349 3.773 4.120 0.004 0.000 0.247 293 V C 2.751 178.902 176.094 0.095 0.000 1.051 293 V CA 2.118 64.457 62.300 0.065 0.000 1.018 293 V CB -1.090 30.768 31.823 0.057 0.000 0.641 293 V HN 0.520 nan 8.190 nan 0.000 0.445 294 A N -0.213 122.626 122.820 0.031 0.000 1.892 294 A HA -0.301 4.021 4.320 0.004 0.000 0.218 294 A C 2.132 179.724 177.584 0.012 0.000 1.188 294 A CA 2.359 54.389 52.037 -0.011 0.000 0.631 294 A CB -0.829 18.155 19.000 -0.026 0.000 0.822 294 A HN 0.591 nan 8.150 nan 0.000 0.447 295 F N 0.805 120.676 119.950 -0.131 0.000 2.126 295 F HA -0.162 4.368 4.527 0.004 0.000 0.299 295 F C 1.849 177.465 175.800 -0.306 0.000 1.096 295 F CA 1.746 59.593 58.000 -0.256 0.000 1.255 295 F CB -0.375 38.422 39.000 -0.339 0.000 0.997 295 F HN 0.150 nan 8.300 nan 0.000 0.479 296 L N -0.273 120.617 121.223 -0.556 0.000 2.079 296 L HA -0.279 4.063 4.340 0.004 0.000 0.210 296 L C 2.610 179.199 176.870 -0.470 0.000 1.081 296 L CA 1.539 55.991 54.840 -0.648 0.000 0.752 296 L CB -1.235 40.608 42.059 -0.359 0.000 0.896 296 L HN 0.291 nan 8.230 nan 0.000 0.433 297 H N -0.365 118.515 119.070 -0.315 0.000 2.456 297 H HA -0.117 4.441 4.556 0.003 0.000 0.296 297 H C 2.494 177.691 175.328 -0.217 0.000 1.079 297 H CA 1.605 57.531 56.048 -0.203 0.000 1.322 297 H CB 0.170 29.862 29.762 -0.117 0.000 1.388 297 H HN 0.443 nan 8.280 nan 0.000 0.538 298 S N 0.750 116.322 115.700 -0.213 0.000 2.515 298 S HA -0.028 4.444 4.470 0.004 0.000 0.231 298 S C 1.781 176.268 174.600 -0.188 0.000 0.987 298 S CA 0.288 58.384 58.200 -0.173 0.000 0.936 298 S CB -0.493 62.608 63.200 -0.164 0.000 0.766 298 S HN 0.302 nan 8.310 nan 0.000 0.528 299 L N 1.617 122.637 121.223 -0.338 0.000 2.612 299 L HA 0.266 4.608 4.340 0.004 0.000 0.230 299 L C 0.227 177.014 176.870 -0.138 0.000 1.140 299 L CA -0.237 54.446 54.840 -0.261 0.000 0.896 299 L CB -0.312 41.488 42.059 -0.430 0.000 1.065 299 L HN 0.138 nan 8.230 nan 0.000 0.447 300 S N 0.951 116.587 115.700 -0.108 0.000 2.416 300 S HA 0.451 4.923 4.470 0.004 0.000 0.287 300 S C 0.688 175.280 174.600 -0.015 0.000 1.139 300 S CA -0.502 57.668 58.200 -0.051 0.000 1.058 300 S CB 1.120 64.293 63.200 -0.045 0.000 0.967 300 S HN 0.361 nan 8.310 nan 0.000 0.495 301 G N 2.301 111.100 108.800 -0.001 0.000 2.535 301 G HA2 0.385 4.347 3.960 0.004 0.000 0.303 301 G HA3 0.385 4.347 3.960 0.004 0.000 0.303 301 G C -0.726 174.168 174.900 -0.010 0.000 1.237 301 G CA -1.012 44.086 45.100 -0.005 0.000 0.986 301 G HN 0.604 nan 8.290 nan 0.000 0.494 302 K N 1.480 121.865 120.400 -0.026 0.000 2.412 302 K HA 0.086 4.408 4.320 0.004 0.000 0.284 302 K C 0.090 176.643 176.600 -0.079 0.000 1.046 302 K CA -0.061 56.204 56.287 -0.037 0.000 0.999 302 K CB 0.596 33.074 32.500 -0.036 0.000 0.941 302 K HN 0.353 nan 8.250 nan 0.000 0.474 303 Q N 2.851 122.612 119.800 -0.064 0.000 2.364 303 Q HA 0.137 4.479 4.340 0.004 0.000 0.267 303 Q C -2.130 173.756 176.000 -0.190 0.000 0.999 303 Q CA -1.779 53.949 55.803 -0.125 0.000 0.886 303 Q CB -0.109 28.639 28.738 0.016 0.000 1.243 303 Q HN 0.382 nan 8.270 nan 0.000 0.415 304 P HA 0.090 nan 4.420 nan 0.000 0.268 304 P C -0.623 176.611 177.300 -0.110 0.000 1.204 304 P CA 0.093 63.027 63.100 -0.277 0.000 0.768 304 P CB 0.485 31.920 31.700 -0.442 0.000 0.842 305 R N 1.857 122.319 120.500 -0.064 0.000 2.210 305 R HA 0.337 4.679 4.340 0.004 0.000 0.338 305 R C -0.680 175.625 176.300 0.008 0.000 1.062 305 R CA -0.585 55.508 56.100 -0.011 0.000 0.902 305 R CB 0.400 30.694 30.300 -0.011 0.000 1.050 305 R HN 0.258 nan 8.270 nan 0.000 0.461 306 V N 3.259 123.199 119.914 0.044 0.000 2.347 306 V HA 0.125 4.247 4.120 0.004 0.000 0.280 306 V C 0.338 176.437 176.094 0.008 0.000 1.021 306 V CA -0.663 61.669 62.300 0.052 0.000 0.847 306 V CB 1.371 33.272 31.823 0.130 0.000 0.990 306 V HN 0.699 nan 8.190 nan 0.000 0.444 307 E N 3.426 123.613 120.200 -0.022 0.000 2.257 307 E HA 0.150 4.503 4.350 0.004 0.000 0.278 307 E C -0.944 175.587 176.600 -0.116 0.000 1.049 307 E CA -0.540 55.841 56.400 -0.033 0.000 0.876 307 E CB 0.505 30.189 29.700 -0.026 0.000 1.035 307 E HN 0.607 nan 8.360 nan 0.000 0.419 308 Y N 6.733 126.905 120.300 -0.213 0.000 2.632 308 Y HA 0.033 4.585 4.550 0.003 0.000 0.329 308 Y C -1.796 173.935 175.900 -0.280 0.000 1.174 308 Y CA -1.630 56.255 58.100 -0.358 0.000 1.469 308 Y CB 0.425 38.742 38.460 -0.238 0.000 1.242 308 Y HN 0.456 nan 8.280 nan 0.000 0.540 309 P HA 0.103 nan 4.420 nan 0.000 0.271 309 P C -1.089 176.253 177.300 0.070 0.000 1.216 309 P CA -0.063 62.989 63.100 -0.080 0.000 0.776 309 P CB 0.894 32.512 31.700 -0.136 0.000 0.881 310 L N 3.290 124.523 121.223 0.018 0.000 2.278 310 L HA 0.300 4.642 4.340 0.004 0.000 0.287 310 L C 0.573 177.443 176.870 -0.001 0.000 1.072 310 L CA -0.492 54.359 54.840 0.019 0.000 0.819 310 L CB -0.081 41.972 42.059 -0.010 0.000 1.176 310 L HN 0.182 nan 8.230 nan 0.000 0.435 311 L N 5.538 126.783 121.223 0.037 0.000 2.312 311 L HA 0.468 4.810 4.340 0.004 0.000 0.281 311 L C -1.698 175.161 176.870 -0.018 0.000 1.070 311 L CA -1.889 52.966 54.840 0.024 0.000 0.805 311 L CB 0.783 42.916 42.059 0.122 0.000 1.174 311 L HN 0.440 nan 8.230 nan 0.000 0.434 312 P HA 0.237 nan 4.420 nan 0.000 0.274 312 P C -0.709 176.590 177.300 -0.003 0.000 1.237 312 P CA -0.528 62.521 63.100 -0.086 0.000 0.793 312 P CB 1.003 32.584 31.700 -0.199 0.000 0.977 313 A N 2.103 124.928 122.820 0.010 0.000 2.407 313 A HA 0.320 4.642 4.320 0.004 0.000 0.248 313 A C 0.625 178.243 177.584 0.057 0.000 1.082 313 A CA -0.198 51.861 52.037 0.035 0.000 0.785 313 A CB -0.434 18.582 19.000 0.027 0.000 1.020 313 A HN 0.550 nan 8.150 nan 0.000 0.489 314 S N 0.474 116.215 115.700 0.068 0.000 2.573 314 S HA 0.390 4.862 4.470 0.004 0.000 0.277 314 S C 0.971 175.610 174.600 0.065 0.000 1.346 314 S CA 0.335 58.582 58.200 0.078 0.000 1.034 314 S CB 0.433 63.684 63.200 0.085 0.000 0.879 314 S HN 1.058 nan 8.310 nan 0.000 0.528 315 T N -1.240 113.354 114.554 0.067 0.000 2.804 315 T HA 0.428 4.781 4.350 0.004 0.000 0.272 315 T C 0.956 175.686 174.700 0.051 0.000 0.986 315 T CA -0.854 61.278 62.100 0.054 0.000 0.999 315 T CB 0.801 69.701 68.868 0.053 0.000 1.307 315 T HN 0.562 nan 8.240 nan 0.000 0.586 316 E N 0.147 120.372 120.200 0.041 0.000 2.204 316 E HA -0.123 4.229 4.350 0.004 0.000 0.195 316 E C 1.318 177.940 176.600 0.036 0.000 0.990 316 E CA 1.577 57.998 56.400 0.035 0.000 0.821 316 E CB -0.198 29.519 29.700 0.027 0.000 0.750 316 E HN 0.822 nan 8.360 nan 0.000 0.477 317 T N -1.720 112.857 114.554 0.039 0.000 3.134 317 T HA 0.061 4.414 4.350 0.004 0.000 0.260 317 T C 0.616 175.343 174.700 0.045 0.000 1.027 317 T CA 0.052 62.173 62.100 0.035 0.000 0.913 317 T CB 0.359 69.244 68.868 0.028 0.000 1.046 317 T HN -0.005 nan 8.240 nan 0.000 0.553 318 T N 2.829 117.420 114.554 0.062 0.000 2.832 318 T HA 0.403 4.755 4.350 0.004 0.000 0.296 318 T C -2.724 172.034 174.700 0.097 0.000 0.968 318 T CA -1.698 60.450 62.100 0.081 0.000 1.107 318 T CB 0.196 69.122 68.868 0.096 0.000 0.916 318 T HN -0.016 nan 8.240 nan 0.000 0.517 319 P HA 0.122 nan 4.420 nan 0.000 0.265 319 P C -0.125 177.247 177.300 0.121 0.000 1.187 319 P CA -0.062 63.089 63.100 0.085 0.000 0.766 319 P CB 0.366 32.112 31.700 0.077 0.000 0.820 320 R N 4.127 124.634 120.500 0.012 0.000 2.459 320 R HA 0.330 4.672 4.340 0.004 0.000 0.281 320 R C -2.058 174.072 176.300 -0.285 0.000 1.050 320 R CA -1.829 54.230 56.100 -0.068 0.000 1.055 320 R CB -0.271 30.008 30.300 -0.035 0.000 1.045 320 R HN 0.406 nan 8.270 nan 0.000 0.495 321 P HA -0.022 nan 4.420 nan 0.000 0.263 321 P C -0.936 176.240 177.300 -0.206 0.000 1.175 321 P CA 0.440 63.235 63.100 -0.507 0.000 0.761 321 P CB 0.717 32.238 31.700 -0.298 0.000 0.794 322 A N 2.407 125.147 122.820 -0.134 0.000 2.594 322 A HA 0.740 5.062 4.320 0.004 0.000 0.307 322 A C -1.089 176.515 177.584 0.034 0.000 1.203 322 A CA -0.553 51.451 52.037 -0.055 0.000 0.644 322 A CB 1.353 20.306 19.000 -0.079 0.000 1.349 322 A HN 0.557 nan 8.150 nan 0.000 0.510 323 E N 0.000 120.211 120.200 0.018 0.000 2.725 323 E HA 0.000 4.352 4.350 0.004 0.000 0.291 323 E CA 0.000 56.446 56.400 0.077 0.000 0.976 323 E CB 0.000 29.898 29.700 0.331 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440