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 1g18_1_A DATA FIRST_RESID 3 DATA SEQUENCE QTPDREKALE LAVAQIEKSY GKGSVMRLGD EARQPISVIP TGSIALDVAL DATA SEQUENCE GIGGLPRGRV IEIYGPESSG KTTVALHAVA NAQAAGGVAA FIDAEHALDP DATA SEQUENCE DYAKKLGVDT DSLLVSQPDT GEQALEIADM LIRSGALDIV VIDSVAALVP DATA SEQUENCE RAELEGEMXX XHVGLQARLM SQALRKMTGA LNNSGTTAIF INQLXXXXXX DATA SEQUENCE XXXXXXXXTG GKALKFYASV RMDVRRVETL KDGTNAVGNR TRVKVVKNKC DATA SEQUENCE LAPFKQAEFD ILYGKGISRE GSLIDMGVDQ GLIRKSGAWF TYEGEQLGQG DATA SEQUENCE KENARNFLVE NADVADEIEK KIKEKLG 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.003 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 nan 28.738 nan 0.000 1.108 4 T N -2.277 112.279 114.554 0.003 0.000 3.272 4 T HA 0.337 4.690 4.350 0.006 0.000 0.247 4 T C -0.902 173.800 174.700 0.004 0.000 0.990 4 T CA 1.115 63.217 62.100 0.004 0.000 1.213 4 T CB -0.579 68.291 68.868 0.003 0.000 1.124 4 T HN 0.505 nan 8.240 nan 0.000 0.401 5 P HA 0.059 nan 4.420 nan 0.000 0.217 5 P C 1.021 178.324 177.300 0.005 0.000 1.154 5 P CA 1.383 64.486 63.100 0.005 0.000 0.841 5 P CB -0.348 31.355 31.700 0.004 0.000 0.788 6 D N -0.068 120.334 120.400 0.005 0.000 2.315 6 D HA -0.191 4.452 4.640 0.006 0.000 0.211 6 D C 1.857 178.161 176.300 0.006 0.000 0.977 6 D CA 1.788 55.791 54.000 0.005 0.000 0.894 6 D CB -1.019 39.783 40.800 0.005 0.000 0.910 6 D HN 0.133 nan 8.370 nan 0.000 0.490 7 R N 0.781 121.284 120.500 0.006 0.000 2.073 7 R HA 0.025 4.369 4.340 0.006 0.000 0.229 7 R C 2.249 178.554 176.300 0.007 0.000 1.120 7 R CA 1.628 57.732 56.100 0.006 0.000 0.967 7 R CB -1.682 28.622 30.300 0.006 0.000 0.862 7 R HN 0.333 nan 8.270 nan 0.000 0.436 8 E N 0.057 120.262 120.200 0.007 0.000 2.338 8 E HA -0.078 4.276 4.350 0.006 0.000 0.197 8 E C 1.913 178.518 176.600 0.008 0.000 1.007 8 E CA 1.302 57.707 56.400 0.008 0.000 0.849 8 E CB 0.022 29.726 29.700 0.007 0.000 0.774 8 E HN 0.647 nan 8.360 nan 0.000 0.506 9 K N -1.105 119.300 120.400 0.008 0.000 2.262 9 K HA 0.126 4.449 4.320 0.006 0.000 0.200 9 K C 1.813 178.418 176.600 0.009 0.000 1.049 9 K CA 0.718 57.010 56.287 0.008 0.000 0.979 9 K CB 0.077 32.581 32.500 0.007 0.000 0.773 9 K HN 0.130 nan 8.250 nan 0.000 0.474 10 A N 0.993 123.818 122.820 0.009 0.000 1.970 10 A HA -0.071 4.253 4.320 0.006 0.000 0.216 10 A C 1.876 179.467 177.584 0.011 0.000 1.170 10 A CA 0.745 52.788 52.037 0.009 0.000 0.645 10 A CB -0.316 18.689 19.000 0.009 0.000 0.816 10 A HN 0.323 nan 8.150 nan 0.000 0.447 11 L N 0.195 121.424 121.223 0.011 0.000 2.109 11 L HA -0.028 4.316 4.340 0.006 0.000 0.207 11 L C 2.081 178.959 176.870 0.014 0.000 1.086 11 L CA 2.419 57.266 54.840 0.013 0.000 0.760 11 L CB -0.688 41.378 42.059 0.011 0.000 0.910 11 L HN 0.578 nan 8.230 nan 0.000 0.437 12 E N -0.685 119.523 120.200 0.013 0.000 2.153 12 E HA -0.222 4.131 4.350 0.006 0.000 0.194 12 E C 2.192 178.801 176.600 0.015 0.000 0.988 12 E CA 1.719 58.127 56.400 0.014 0.000 0.811 12 E CB -0.036 29.671 29.700 0.011 0.000 0.746 12 E HN 0.526 nan 8.360 nan 0.000 0.466 13 L N 0.624 121.855 121.223 0.014 0.000 2.072 13 L HA 0.174 4.517 4.340 0.006 0.000 0.205 13 L C 2.701 179.583 176.870 0.020 0.000 1.079 13 L CA 1.943 56.792 54.840 0.015 0.000 0.752 13 L CB -1.899 40.168 42.059 0.013 0.000 0.906 13 L HN 0.366 nan 8.230 nan 0.000 0.436 14 A N -0.618 122.214 122.820 0.021 0.000 1.859 14 A HA -0.175 4.148 4.320 0.006 0.000 0.217 14 A C 2.498 180.101 177.584 0.033 0.000 1.198 14 A CA 2.255 54.307 52.037 0.026 0.000 0.629 14 A CB -1.126 17.886 19.000 0.022 0.000 0.830 14 A HN 0.541 nan 8.150 nan 0.000 0.446 15 V N -0.258 119.673 119.914 0.029 0.000 2.332 15 V HA -0.275 3.848 4.120 0.006 0.000 0.248 15 V C 3.053 179.169 176.094 0.037 0.000 1.055 15 V CA 2.093 64.413 62.300 0.033 0.000 1.038 15 V CB -1.196 30.643 31.823 0.025 0.000 0.651 15 V HN 0.671 nan 8.190 nan 0.000 0.450 16 A N -1.106 121.731 122.820 0.029 0.000 1.877 16 A HA -0.312 4.012 4.320 0.006 0.000 0.216 16 A C 2.121 179.723 177.584 0.029 0.000 1.186 16 A CA 2.144 54.196 52.037 0.025 0.000 0.620 16 A CB -0.560 18.451 19.000 0.018 0.000 0.822 16 A HN 0.537 nan 8.150 nan 0.000 0.443 17 Q N -0.145 119.674 119.800 0.033 0.000 2.045 17 Q HA -0.169 4.174 4.340 0.006 0.000 0.206 17 Q C 1.906 177.942 176.000 0.059 0.000 0.991 17 Q CA 2.228 58.053 55.803 0.036 0.000 0.851 17 Q CB -0.458 28.305 28.738 0.041 0.000 0.911 17 Q HN 0.754 nan 8.270 nan 0.000 0.418 18 I N -0.164 120.462 120.570 0.095 0.000 2.090 18 I HA -0.287 3.887 4.170 0.006 0.000 0.236 18 I C 2.242 178.459 176.117 0.167 0.000 1.064 18 I CA 1.463 62.872 61.300 0.182 0.000 1.324 18 I CB -0.363 37.724 38.000 0.145 0.000 1.044 18 I HN 0.220 nan 8.210 nan 0.000 0.399 19 E N 0.958 121.219 120.200 0.102 0.000 2.169 19 E HA -0.293 4.060 4.350 0.006 0.000 0.202 19 E C 2.073 178.700 176.600 0.045 0.000 1.016 19 E CA 1.691 58.135 56.400 0.074 0.000 0.817 19 E CB 0.024 29.751 29.700 0.046 0.000 0.736 19 E HN 0.335 nan 8.360 nan 0.000 0.462 20 K N -0.582 119.833 120.400 0.025 0.000 2.002 20 K HA -0.105 4.218 4.320 0.006 0.000 0.209 20 K C 2.201 178.763 176.600 -0.063 0.000 1.048 20 K CA 1.701 57.981 56.287 -0.012 0.000 0.930 20 K CB -0.039 32.453 32.500 -0.013 0.000 0.714 20 K HN 0.140 nan 8.250 nan 0.000 0.438 21 S N -0.725 114.903 115.700 -0.121 0.000 2.524 21 S HA 0.023 4.497 4.470 0.006 0.000 0.216 21 S C 1.134 175.398 174.600 -0.560 0.000 0.987 21 S CA 0.131 58.119 58.200 -0.353 0.000 0.909 21 S CB -0.021 62.889 63.200 -0.483 0.000 0.781 21 S HN 0.253 nan 8.310 nan 0.000 0.521 22 Y N 1.812 122.112 120.300 0.001 0.000 2.500 22 Y HA 0.513 5.067 4.550 0.006 0.000 0.246 22 Y C 1.249 177.150 175.900 0.001 0.000 1.146 22 Y CA -0.106 57.994 58.100 -0.000 0.000 1.230 22 Y CB 0.743 39.203 38.460 -0.001 0.000 1.214 22 Y HN 0.445 nan 8.280 nan 0.000 0.526 23 G N 0.217 109.074 108.800 0.094 0.000 2.570 23 G HA2 -0.163 3.800 3.960 0.006 0.000 0.686 23 G HA3 -0.163 3.800 3.960 0.006 0.000 0.686 23 G C 0.296 175.230 174.900 0.056 0.000 1.257 23 G CA -0.689 44.448 45.100 0.062 0.000 0.846 23 G HN -0.142 nan 8.290 nan 0.000 0.627 24 K N 0.184 120.605 120.400 0.036 0.000 2.059 24 K HA -0.114 4.209 4.320 0.006 0.000 0.212 24 K C 2.319 178.935 176.600 0.027 0.000 1.050 24 K CA 2.151 58.454 56.287 0.027 0.000 0.927 24 K CB -0.664 31.847 32.500 0.018 0.000 0.714 24 K HN 1.078 nan 8.250 nan 0.000 0.447 25 G N 0.051 108.865 108.800 0.024 0.000 3.591 25 G HA2 0.082 4.045 3.960 0.006 0.000 0.282 25 G HA3 0.082 4.045 3.960 0.006 0.000 0.282 25 G C 0.953 175.863 174.900 0.016 0.000 1.238 25 G CA -0.215 44.892 45.100 0.013 0.000 0.993 25 G HN 0.090 nan 8.290 nan 0.000 0.542 26 S N -0.599 115.125 115.700 0.040 0.000 2.406 26 S HA 0.055 4.528 4.470 0.006 0.000 0.228 26 S C 0.750 175.358 174.600 0.012 0.000 1.020 26 S CA 0.503 58.727 58.200 0.040 0.000 0.965 26 S CB 0.233 63.496 63.200 0.105 0.000 0.798 26 S HN 0.216 nan 8.310 nan 0.000 0.488 27 V N 1.283 121.208 119.914 0.019 0.000 2.733 27 V HA 0.592 4.716 4.120 0.006 0.000 0.306 27 V C -0.642 175.460 176.094 0.014 0.000 1.084 27 V CA -0.590 61.718 62.300 0.013 0.000 0.905 27 V CB 1.666 33.500 31.823 0.018 0.000 1.010 27 V HN 0.187 nan 8.190 nan 0.000 0.424 28 M N 2.972 122.580 119.600 0.013 0.000 2.664 28 M HA 0.628 5.112 4.480 0.006 0.000 0.279 28 M C -0.876 175.440 176.300 0.027 0.000 1.275 28 M CA -0.717 54.592 55.300 0.016 0.000 0.829 28 M CB 3.521 36.124 32.600 0.005 0.000 1.727 28 M HN 0.539 nan 8.290 nan 0.000 0.459 29 R N 0.773 121.290 120.500 0.027 0.000 2.460 29 R HA 0.488 4.831 4.340 0.006 0.000 0.303 29 R C 0.662 176.988 176.300 0.042 0.000 0.968 29 R CA -0.445 55.675 56.100 0.034 0.000 0.889 29 R CB 1.361 31.676 30.300 0.026 0.000 1.123 29 R HN 0.696 nan 8.270 nan 0.000 0.455 30 L N 1.585 122.844 121.223 0.061 0.000 2.349 30 L HA -0.110 4.233 4.340 0.006 0.000 0.220 30 L C 1.866 178.767 176.870 0.052 0.000 1.130 30 L CA 1.445 56.331 54.840 0.076 0.000 0.791 30 L CB -0.239 41.885 42.059 0.107 0.000 0.918 30 L HN 0.891 nan 8.230 nan 0.000 0.444 31 G N -1.775 107.048 108.800 0.038 0.000 2.744 31 G HA2 -0.079 3.884 3.960 0.006 0.000 0.211 31 G HA3 -0.079 3.884 3.960 0.006 0.000 0.211 31 G C 0.344 175.258 174.900 0.023 0.000 1.146 31 G CA -0.278 44.839 45.100 0.029 0.000 0.787 31 G HN 0.168 nan 8.290 nan 0.000 0.534 32 D N 1.189 121.602 120.400 0.022 0.000 2.520 32 D HA 0.033 4.676 4.640 0.006 0.000 0.243 32 D C 1.532 177.841 176.300 0.014 0.000 1.160 32 D CA 0.264 54.273 54.000 0.016 0.000 0.877 32 D CB 0.935 41.744 40.800 0.015 0.000 1.150 32 D HN 0.623 nan 8.370 nan 0.000 0.494 33 E N 1.977 122.185 120.200 0.013 0.000 2.481 33 E HA 0.152 4.505 4.350 0.006 0.000 0.195 33 E C 0.720 177.325 176.600 0.009 0.000 1.047 33 E CA -0.378 56.029 56.400 0.011 0.000 0.867 33 E CB 0.181 29.888 29.700 0.011 0.000 0.858 33 E HN 0.400 nan 8.360 nan 0.000 0.513 34 A N 1.739 124.565 122.820 0.009 0.000 2.671 34 A HA 0.181 4.504 4.320 0.006 0.000 0.227 34 A C 0.946 178.533 177.584 0.006 0.000 1.122 34 A CA 1.642 53.684 52.037 0.008 0.000 0.846 34 A CB -0.765 18.239 19.000 0.008 0.000 1.001 34 A HN 0.938 nan 8.150 nan 0.000 0.506 35 R N -0.511 119.993 120.500 0.006 0.000 3.372 35 R HA 0.029 4.372 4.340 0.006 0.000 0.643 35 R C 0.078 176.381 176.300 0.004 0.000 0.324 35 R CA 2.263 58.367 56.100 0.005 0.000 1.971 35 R CB -1.504 28.799 30.300 0.005 0.000 0.913 35 R HN 2.340 nan 8.270 nan 0.000 0.626 36 Q N 0.168 119.970 119.800 0.004 0.000 3.284 36 Q HA 0.316 4.659 4.340 0.006 0.000 0.182 36 Q C -2.454 173.548 176.000 0.003 0.000 0.852 36 Q CA -0.060 55.745 55.803 0.003 0.000 1.325 36 Q CB 0.942 29.682 28.738 0.003 0.000 1.536 36 Q HN 1.017 nan 8.270 nan 0.000 0.639 37 P HA 0.336 nan 4.420 nan 0.000 0.289 37 P C 0.318 177.619 177.300 0.003 0.000 1.299 37 P CA -0.365 62.737 63.100 0.004 0.000 0.766 37 P CB 0.787 32.490 31.700 0.005 0.000 1.226 38 I N -2.338 118.234 120.570 0.003 0.000 3.645 38 I HA 0.069 4.243 4.170 0.006 0.000 0.300 38 I C 0.880 176.999 176.117 0.002 0.000 1.260 38 I CA -0.132 61.169 61.300 0.002 0.000 1.365 38 I CB -1.404 36.597 38.000 0.002 0.000 1.077 38 I HN 0.146 nan 8.210 nan 0.000 0.439 39 S N 1.384 117.086 115.700 0.004 0.000 2.404 39 S HA 0.756 5.230 4.470 0.006 0.000 0.309 39 S C -0.346 174.256 174.600 0.004 0.000 1.076 39 S CA -0.540 57.663 58.200 0.005 0.000 1.095 39 S CB 0.861 64.065 63.200 0.007 0.000 0.972 39 S HN 0.044 nan 8.310 nan 0.000 0.484 40 V N 4.661 124.576 119.914 0.002 0.000 2.775 40 V HA 0.301 4.425 4.120 0.006 0.000 0.295 40 V C -0.920 175.173 176.094 -0.001 0.000 1.226 40 V CA -0.626 61.675 62.300 0.001 0.000 0.934 40 V CB 1.855 33.677 31.823 -0.001 0.000 1.056 40 V HN 0.960 nan 8.190 nan 0.000 0.436 41 I N 7.555 128.126 120.570 0.002 0.000 2.322 41 I HA 0.301 4.474 4.170 0.006 0.000 0.292 41 I C -2.203 173.909 176.117 -0.008 0.000 1.060 41 I CA -1.662 59.639 61.300 0.000 0.000 1.309 41 I CB 1.512 39.517 38.000 0.009 0.000 1.415 41 I HN 0.370 nan 8.210 nan 0.000 0.492 42 P HA 0.001 nan 4.420 nan 0.000 0.269 42 P C 0.892 178.165 177.300 -0.045 0.000 1.215 42 P CA 0.043 63.121 63.100 -0.037 0.000 0.780 42 P CB 0.649 32.322 31.700 -0.046 0.000 0.898 43 T N -1.419 113.091 114.554 -0.074 0.000 3.035 43 T HA 0.223 4.577 4.350 0.006 0.000 0.259 43 T C 1.319 175.885 174.700 -0.225 0.000 1.078 43 T CA 0.968 63.008 62.100 -0.100 0.000 1.132 43 T CB -0.507 68.302 68.868 -0.098 0.000 0.900 43 T HN 0.581 nan 8.240 nan 0.000 0.480 44 G N 0.853 109.487 108.800 -0.277 0.000 2.380 44 G HA2 -0.094 3.869 3.960 0.006 0.000 0.197 44 G HA3 -0.094 3.869 3.960 0.006 0.000 0.197 44 G C 0.252 174.893 174.900 -0.431 0.000 1.001 44 G CA 0.169 44.988 45.100 -0.468 0.000 0.668 44 G HN 1.368 nan 8.290 nan 0.000 0.483 45 S N 0.251 115.725 115.700 -0.377 0.000 2.605 45 S HA 0.594 5.068 4.470 0.006 0.000 0.308 45 S C 1.125 175.638 174.600 -0.146 0.000 1.113 45 S CA 0.164 58.183 58.200 -0.301 0.000 1.049 45 S CB 1.806 64.725 63.200 -0.470 0.000 1.001 45 S HN 1.258 nan 8.310 nan 0.000 0.480 46 I N 4.905 125.413 120.570 -0.102 0.000 2.315 46 I HA -0.076 4.097 4.170 0.006 0.000 0.251 46 I C 2.193 178.299 176.117 -0.018 0.000 1.125 46 I CA 2.252 63.518 61.300 -0.056 0.000 1.392 46 I CB -0.829 37.140 38.000 -0.050 0.000 1.065 46 I HN 0.881 nan 8.210 nan 0.000 0.424 47 A N 0.503 123.330 122.820 0.011 0.000 1.845 47 A HA -0.185 4.138 4.320 0.006 0.000 0.215 47 A C 2.436 180.063 177.584 0.070 0.000 1.195 47 A CA 1.979 54.051 52.037 0.058 0.000 0.616 47 A CB -1.215 17.855 19.000 0.117 0.000 0.832 47 A HN 0.530 nan 8.150 nan 0.000 0.443 48 L N -0.649 120.638 121.223 0.106 0.000 2.083 48 L HA -0.202 4.141 4.340 0.006 0.000 0.209 48 L C 1.925 178.815 176.870 0.034 0.000 1.083 48 L CA 1.924 56.825 54.840 0.102 0.000 0.752 48 L CB -0.624 41.516 42.059 0.134 0.000 0.899 48 L HN 0.383 nan 8.230 nan 0.000 0.433 49 D N -0.219 120.181 120.400 0.000 0.000 2.103 49 D HA -0.196 4.447 4.640 0.006 0.000 0.190 49 D C 2.086 178.385 176.300 -0.001 0.000 0.997 49 D CA 2.111 56.104 54.000 -0.012 0.000 0.833 49 D CB -0.329 40.452 40.800 -0.031 0.000 0.961 49 D HN 0.407 nan 8.370 nan 0.000 0.447 50 V N -1.140 118.777 119.914 0.004 0.000 2.809 50 V HA 0.130 4.254 4.120 0.006 0.000 0.256 50 V C 2.085 178.187 176.094 0.013 0.000 1.080 50 V CA 1.366 63.671 62.300 0.008 0.000 1.102 50 V CB -0.810 31.019 31.823 0.009 0.000 0.705 50 V HN 0.109 nan 8.190 nan 0.000 0.475 51 A N 0.241 123.073 122.820 0.021 0.000 2.168 51 A HA 0.225 4.548 4.320 0.006 0.000 0.215 51 A C 2.066 179.657 177.584 0.012 0.000 1.152 51 A CA 1.321 53.371 52.037 0.022 0.000 0.716 51 A CB -0.493 18.527 19.000 0.033 0.000 0.794 51 A HN 0.582 nan 8.150 nan 0.000 0.465 52 L N -1.974 119.254 121.223 0.009 0.000 2.529 52 L HA 0.204 4.548 4.340 0.006 0.000 0.223 52 L C 2.098 178.966 176.870 -0.004 0.000 1.113 52 L CA 0.674 55.514 54.840 -0.000 0.000 0.861 52 L CB -0.040 42.020 42.059 0.002 0.000 1.012 52 L HN 0.540 nan 8.230 nan 0.000 0.461 53 G N 0.929 109.730 108.800 0.001 0.000 3.078 53 G HA2 -0.423 3.540 3.960 0.006 0.000 0.227 53 G HA3 -0.423 3.540 3.960 0.006 0.000 0.227 53 G C 0.949 175.849 174.900 0.000 0.000 1.306 53 G CA 0.656 45.756 45.100 0.001 0.000 0.841 53 G HN 0.308 nan 8.290 nan 0.000 0.530 54 I N 3.091 123.659 120.570 -0.002 0.000 3.456 54 I HA 0.327 4.500 4.170 0.006 0.000 0.291 54 I C 1.950 178.066 176.117 -0.002 0.000 1.307 54 I CA 1.459 62.758 61.300 -0.001 0.000 1.333 54 I CB -0.538 37.461 38.000 -0.001 0.000 1.032 54 I HN 1.357 nan 8.210 nan 0.000 0.506 55 G N 0.761 109.559 108.800 -0.003 0.000 2.168 55 G HA2 -0.189 3.775 3.960 0.006 0.000 0.257 55 G HA3 -0.189 3.775 3.960 0.006 0.000 0.257 55 G C 0.430 175.323 174.900 -0.012 0.000 0.997 55 G CA 0.143 45.239 45.100 -0.007 0.000 0.708 55 G HN 0.954 nan 8.290 nan 0.000 0.520 56 G N -1.840 106.955 108.800 -0.008 0.000 2.333 56 G HA2 0.505 4.468 3.960 0.006 0.000 0.288 56 G HA3 0.505 4.468 3.960 0.006 0.000 0.288 56 G C -0.635 174.264 174.900 -0.002 0.000 1.286 56 G CA -0.525 44.569 45.100 -0.010 0.000 0.865 56 G HN 0.801 nan 8.290 nan 0.000 0.506 57 L N 1.842 123.067 121.223 0.003 0.000 2.439 57 L HA 0.479 4.823 4.340 0.006 0.000 0.261 57 L C -1.775 175.102 176.870 0.011 0.000 1.153 57 L CA -1.680 53.167 54.840 0.011 0.000 0.808 57 L CB 1.572 43.642 42.059 0.019 0.000 1.126 57 L HN 0.340 nan 8.230 nan 0.000 0.460 58 P HA 0.281 nan 4.420 nan 0.000 0.292 58 P C -1.000 176.312 177.300 0.020 0.000 1.287 58 P CA -0.589 62.519 63.100 0.014 0.000 0.800 58 P CB 1.226 32.934 31.700 0.013 0.000 0.945 59 R N 1.207 121.717 120.500 0.018 0.000 2.649 59 R HA 0.383 4.727 4.340 0.006 0.000 0.270 59 R C 1.149 177.464 176.300 0.024 0.000 1.105 59 R CA 0.389 56.502 56.100 0.021 0.000 1.193 59 R CB -0.210 30.100 30.300 0.016 0.000 1.120 59 R HN 0.803 nan 8.270 nan 0.000 0.561 60 G N 1.234 110.050 108.800 0.027 0.000 2.258 60 G HA2 -0.339 3.625 3.960 0.006 0.000 0.274 60 G HA3 -0.339 3.625 3.960 0.006 0.000 0.274 60 G C 0.038 174.961 174.900 0.037 0.000 1.021 60 G CA 0.853 45.971 45.100 0.030 0.000 0.798 60 G HN 0.502 nan 8.290 nan 0.000 0.507 61 R N -1.952 118.573 120.500 0.042 0.000 2.808 61 R HA 0.658 5.002 4.340 0.006 0.000 0.272 61 R C -0.725 175.615 176.300 0.066 0.000 0.995 61 R CA -0.615 55.515 56.100 0.050 0.000 0.917 61 R CB 2.336 32.660 30.300 0.040 0.000 1.217 61 R HN 0.391 nan 8.270 nan 0.000 0.471 62 V N 4.030 123.987 119.914 0.071 0.000 2.370 62 V HA 0.502 4.625 4.120 0.006 0.000 0.279 62 V C -0.846 175.299 176.094 0.085 0.000 1.029 62 V CA -0.399 61.960 62.300 0.099 0.000 0.870 62 V CB 1.049 32.908 31.823 0.059 0.000 0.984 62 V HN 0.512 nan 8.190 nan 0.000 0.451 63 I N 5.818 126.463 120.570 0.125 0.000 2.607 63 I HA 0.556 4.729 4.170 0.006 0.000 0.305 63 I C 0.005 176.211 176.117 0.149 0.000 0.995 63 I CA -0.090 61.270 61.300 0.101 0.000 1.148 63 I CB 1.824 39.872 38.000 0.081 0.000 1.323 63 I HN 0.705 nan 8.210 nan 0.000 0.461 64 E N 5.675 125.944 120.200 0.116 0.000 2.218 64 E HA 0.504 4.858 4.350 0.006 0.000 0.263 64 E C -1.596 175.088 176.600 0.140 0.000 0.879 64 E CA -0.443 56.051 56.400 0.158 0.000 0.762 64 E CB 1.308 31.085 29.700 0.130 0.000 1.166 64 E HN 0.495 nan 8.360 nan 0.000 0.415 65 I N 6.159 126.808 120.570 0.132 0.000 2.354 65 I HA 0.273 4.446 4.170 0.006 0.000 0.286 65 I C -0.863 175.314 176.117 0.101 0.000 1.007 65 I CA -0.961 60.373 61.300 0.057 0.000 1.167 65 I CB 0.461 38.491 38.000 0.051 0.000 1.320 65 I HN 0.471 nan 8.210 nan 0.000 0.458 66 Y N 4.640 124.967 120.300 0.044 0.000 2.468 66 Y HA 0.980 5.534 4.550 0.007 0.000 0.342 66 Y C -0.065 175.854 175.900 0.033 0.000 1.021 66 Y CA -1.003 57.120 58.100 0.038 0.000 1.079 66 Y CB 1.897 40.374 38.460 0.028 0.000 1.226 66 Y HN 0.594 nan 8.280 nan 0.000 0.460 67 G N 1.515 110.442 108.800 0.213 0.000 2.342 67 G HA2 0.472 4.436 3.960 0.006 0.000 0.297 67 G HA3 0.472 4.436 3.960 0.006 0.000 0.297 67 G C -3.551 171.418 174.900 0.116 0.000 1.313 67 G CA -1.503 43.673 45.100 0.126 0.000 0.830 67 G HN 0.475 nan 8.290 nan 0.000 0.506 68 P HA 0.272 nan 4.420 nan 0.000 0.274 68 P C -0.039 177.293 177.300 0.054 0.000 1.237 68 P CA -0.243 62.894 63.100 0.062 0.000 0.793 68 P CB 0.615 32.343 31.700 0.046 0.000 0.977 69 E N 0.379 120.607 120.200 0.047 0.000 2.436 69 E HA 0.013 4.367 4.350 0.006 0.000 0.262 69 E C -0.056 176.569 176.600 0.041 0.000 1.063 69 E CA 0.467 56.893 56.400 0.043 0.000 0.944 69 E CB -0.097 29.624 29.700 0.035 0.000 0.950 69 E HN 0.347 nan 8.360 nan 0.000 0.444 70 S N 0.714 116.439 115.700 0.043 0.000 3.242 70 S HA -0.169 4.304 4.470 0.006 0.000 0.357 70 S C 0.465 175.091 174.600 0.044 0.000 0.897 70 S CA 0.590 58.818 58.200 0.046 0.000 1.349 70 S CB -0.939 62.291 63.200 0.049 0.000 0.981 70 S HN 0.681 nan 8.310 nan 0.000 0.558 71 S N 0.389 116.117 115.700 0.046 0.000 3.330 71 S HA 0.565 5.038 4.470 0.006 0.000 0.259 71 S C 1.315 175.947 174.600 0.054 0.000 1.095 71 S CA 0.473 58.694 58.200 0.035 0.000 0.841 71 S CB 0.936 64.148 63.200 0.021 0.000 0.890 71 S HN 1.428 nan 8.310 nan 0.000 0.446 72 G N 1.881 110.733 108.800 0.086 0.000 3.976 72 G HA2 0.028 3.992 3.960 0.006 0.000 0.178 72 G HA3 0.028 3.992 3.960 0.006 0.000 0.178 72 G C 0.812 175.807 174.900 0.157 0.000 0.859 72 G CA 0.233 45.422 45.100 0.148 0.000 0.895 72 G HN 0.294 nan 8.290 nan 0.000 0.390 73 K N 0.619 121.088 120.400 0.115 0.000 2.125 73 K HA -0.277 4.047 4.320 0.006 0.000 0.232 73 K C 2.036 178.713 176.600 0.127 0.000 0.868 73 K CA 2.209 58.559 56.287 0.106 0.000 1.003 73 K CB -1.519 31.032 32.500 0.084 0.000 0.615 73 K HN 0.148 nan 8.250 nan 0.000 0.685 74 T N 1.179 115.813 114.554 0.134 0.000 2.684 74 T HA -0.221 4.132 4.350 0.006 0.000 0.267 74 T C 2.067 176.874 174.700 0.179 0.000 1.032 74 T CA 2.409 64.610 62.100 0.168 0.000 1.155 74 T CB -0.588 68.391 68.868 0.185 0.000 0.857 74 T HN 0.427 nan 8.240 nan 0.000 0.457 75 T N 1.458 116.129 114.554 0.195 0.000 2.622 75 T HA -0.121 4.233 4.350 0.006 0.000 0.266 75 T C 2.116 176.910 174.700 0.158 0.000 1.047 75 T CA 1.525 63.745 62.100 0.200 0.000 1.159 75 T CB -0.634 68.389 68.868 0.257 0.000 0.863 75 T HN 0.210 nan 8.240 nan 0.000 0.422 76 V N 1.888 121.906 119.914 0.174 0.000 2.278 76 V HA -0.264 3.859 4.120 0.006 0.000 0.251 76 V C 2.835 179.008 176.094 0.133 0.000 1.062 76 V CA 1.946 64.334 62.300 0.147 0.000 1.038 76 V CB -1.363 30.540 31.823 0.133 0.000 0.646 76 V HN 0.567 nan 8.190 nan 0.000 0.447 77 A N -0.157 122.735 122.820 0.120 0.000 1.845 77 A HA -0.178 4.145 4.320 0.006 0.000 0.215 77 A C 2.198 179.848 177.584 0.109 0.000 1.195 77 A CA 2.053 54.154 52.037 0.108 0.000 0.616 77 A CB -0.678 18.391 19.000 0.114 0.000 0.832 77 A HN 0.499 nan 8.150 nan 0.000 0.443 78 L N -1.295 119.988 121.223 0.101 0.000 2.191 78 L HA -0.194 4.150 4.340 0.006 0.000 0.212 78 L C 2.624 179.454 176.870 -0.066 0.000 1.103 78 L CA 1.050 55.904 54.840 0.023 0.000 0.769 78 L CB -0.553 41.483 42.059 -0.038 0.000 0.908 78 L HN 0.473 nan 8.230 nan 0.000 0.438 79 H N -0.348 118.710 119.070 -0.019 0.000 2.363 79 H HA 0.012 4.571 4.556 0.005 0.000 0.301 79 H C 2.235 177.540 175.328 -0.039 0.000 1.074 79 H CA 1.355 57.367 56.048 -0.060 0.000 1.354 79 H CB 0.088 29.793 29.762 -0.095 0.000 1.397 79 H HN 0.313 nan 8.280 nan 0.000 0.516 80 A N 0.369 123.258 122.820 0.116 0.000 2.019 80 A HA -0.079 4.244 4.320 0.006 0.000 0.219 80 A C 2.742 180.357 177.584 0.051 0.000 1.164 80 A CA 1.286 53.363 52.037 0.066 0.000 0.644 80 A CB -0.590 18.444 19.000 0.056 0.000 0.805 80 A HN 0.225 nan 8.150 nan 0.000 0.449 81 V N -0.506 119.440 119.914 0.053 0.000 2.407 81 V HA -0.152 3.971 4.120 0.006 0.000 0.245 81 V C 2.983 179.088 176.094 0.018 0.000 1.041 81 V CA 1.677 64.004 62.300 0.044 0.000 1.040 81 V CB -0.988 30.875 31.823 0.068 0.000 0.671 81 V HN 0.574 nan 8.190 nan 0.000 0.455 82 A N -0.166 122.655 122.820 0.001 0.000 2.015 82 A HA -0.181 4.142 4.320 0.006 0.000 0.219 82 A C 2.079 179.668 177.584 0.008 0.000 1.163 82 A CA 1.724 53.753 52.037 -0.012 0.000 0.646 82 A CB -0.496 18.477 19.000 -0.044 0.000 0.806 82 A HN 0.596 nan 8.150 nan 0.000 0.448 83 N N -0.089 118.626 118.700 0.024 0.000 2.305 83 N HA 0.009 4.753 4.740 0.006 0.000 0.179 83 N C 1.778 177.292 175.510 0.007 0.000 1.019 83 N CA 1.075 54.132 53.050 0.013 0.000 0.869 83 N CB -0.186 38.308 38.487 0.011 0.000 1.000 83 N HN 0.400 nan 8.380 nan 0.000 0.431 84 A N 0.705 123.533 122.820 0.012 0.000 2.248 84 A HA -0.097 4.227 4.320 0.006 0.000 0.210 84 A C 1.987 179.576 177.584 0.007 0.000 1.174 84 A CA 0.903 52.946 52.037 0.011 0.000 0.750 84 A CB -0.169 18.841 19.000 0.017 0.000 0.780 84 A HN 0.326 nan 8.150 nan 0.000 0.478 85 Q N -1.295 118.507 119.800 0.004 0.000 2.387 85 Q HA 0.247 4.591 4.340 0.006 0.000 0.208 85 Q C 2.071 178.069 176.000 -0.005 0.000 0.935 85 Q CA 0.666 56.468 55.803 -0.001 0.000 0.891 85 Q CB -0.082 28.653 28.738 -0.005 0.000 1.007 85 Q HN 0.541 nan 8.270 nan 0.000 0.548 86 A N 0.319 123.135 122.820 -0.006 0.000 2.186 86 A HA -0.001 4.323 4.320 0.006 0.000 0.219 86 A C 1.386 178.965 177.584 -0.008 0.000 1.159 86 A CA 1.386 53.417 52.037 -0.009 0.000 0.680 86 A CB -0.381 18.612 19.000 -0.011 0.000 0.787 86 A HN 0.353 nan 8.150 nan 0.000 0.467 87 A N -1.447 121.370 122.820 -0.005 0.000 3.106 87 A HA 0.497 4.821 4.320 0.006 0.000 0.306 87 A C 1.434 179.016 177.584 -0.003 0.000 1.192 87 A CA 0.589 52.624 52.037 -0.005 0.000 0.994 87 A CB -1.153 17.844 19.000 -0.004 0.000 1.107 87 A HN 1.699 nan 8.150 nan 0.000 0.585 88 G N -0.455 108.343 108.800 -0.004 0.000 2.219 88 G HA2 -0.178 3.785 3.960 0.006 0.000 0.271 88 G HA3 -0.178 3.785 3.960 0.006 0.000 0.271 88 G C 0.837 175.736 174.900 -0.000 0.000 0.991 88 G CA 0.818 45.916 45.100 -0.003 0.000 0.685 88 G HN 1.453 nan 8.290 nan 0.000 0.531 89 G N -1.686 107.114 108.800 0.001 0.000 2.580 89 G HA2 0.627 4.590 3.960 0.006 0.000 0.278 89 G HA3 0.627 4.590 3.960 0.006 0.000 0.278 89 G C -0.114 174.789 174.900 0.005 0.000 1.212 89 G CA 0.279 45.382 45.100 0.004 0.000 0.939 89 G HN 1.375 nan 8.290 nan 0.000 0.513 90 V N -0.729 119.190 119.914 0.007 0.000 2.769 90 V HA 0.876 4.999 4.120 0.006 0.000 0.312 90 V C -0.154 175.949 176.094 0.015 0.000 1.061 90 V CA -0.183 62.122 62.300 0.009 0.000 0.931 90 V CB 1.535 33.362 31.823 0.007 0.000 1.010 90 V HN 1.419 nan 8.190 nan 0.000 0.433 91 A N 4.598 127.431 122.820 0.021 0.000 2.423 91 A HA 1.043 5.367 4.320 0.006 0.000 0.304 91 A C -0.388 177.224 177.584 0.047 0.000 1.104 91 A CA -0.288 51.770 52.037 0.034 0.000 0.757 91 A CB 1.919 20.947 19.000 0.046 0.000 1.313 91 A HN 2.202 nan 8.150 nan 0.000 0.423 92 A N 0.329 123.180 122.820 0.052 0.000 2.371 92 A HA 0.739 5.062 4.320 0.006 0.000 0.311 92 A C -1.487 176.162 177.584 0.108 0.000 1.068 92 A CA -0.339 51.739 52.037 0.067 0.000 0.744 92 A CB 0.814 19.830 19.000 0.027 0.000 1.239 92 A HN 1.294 nan 8.150 nan 0.000 0.435 93 F N 2.906 122.837 119.950 -0.032 0.000 2.382 93 F HA 0.571 5.101 4.527 0.005 0.000 0.361 93 F C -0.812 174.967 175.800 -0.036 0.000 1.109 93 F CA -0.795 57.184 58.000 -0.036 0.000 1.031 93 F CB 1.061 40.048 39.000 -0.021 0.000 1.234 93 F HN 0.368 nan 8.300 nan 0.000 0.445 94 I N 5.171 125.644 120.570 -0.161 0.000 2.278 94 I HA 0.095 4.268 4.170 0.006 0.000 0.296 94 I C -0.189 175.864 176.117 -0.106 0.000 1.121 94 I CA -0.125 61.114 61.300 -0.100 0.000 1.267 94 I CB 0.065 37.966 38.000 -0.164 0.000 1.447 94 I HN 0.426 nan 8.210 nan 0.000 0.509 95 D N 4.824 125.301 120.400 0.128 0.000 2.312 95 D HA 0.534 5.177 4.640 0.006 0.000 0.252 95 D C 0.526 176.921 176.300 0.158 0.000 1.150 95 D CA 0.002 54.135 54.000 0.221 0.000 0.870 95 D CB 1.192 42.220 40.800 0.380 0.000 1.153 95 D HN 0.568 nan 8.370 nan 0.000 0.457 96 A N 3.750 126.609 122.820 0.064 0.000 2.600 96 A HA 0.151 4.474 4.320 0.006 0.000 0.252 96 A C 1.017 178.451 177.584 -0.251 0.000 1.200 96 A CA -0.271 51.738 52.037 -0.046 0.000 0.981 96 A CB 0.324 19.294 19.000 -0.050 0.000 1.207 96 A HN 0.590 nan 8.150 nan 0.000 0.577 97 E N -0.455 119.632 120.200 -0.189 0.000 2.453 97 E HA 0.112 4.465 4.350 0.006 0.000 0.211 97 E C -0.845 175.639 176.600 -0.193 0.000 0.897 97 E CA 0.009 56.273 56.400 -0.227 0.000 1.063 97 E CB -0.018 29.656 29.700 -0.044 0.000 1.080 97 E HN 0.785 nan 8.360 nan 0.000 0.512 98 H N 0.048 119.157 119.070 0.066 0.000 2.847 98 H HA -0.132 4.428 4.556 0.007 0.000 0.336 98 H C -0.102 175.250 175.328 0.039 0.000 1.221 98 H CA 0.088 56.167 56.048 0.050 0.000 1.162 98 H CB -1.304 28.477 29.762 0.032 0.000 1.566 98 H HN 0.263 nan 8.280 nan 0.000 0.430 99 A N 1.188 124.095 122.820 0.145 0.000 2.639 99 A HA 0.325 4.648 4.320 0.006 0.000 0.221 99 A C -0.162 177.453 177.584 0.050 0.000 0.879 99 A CA -0.528 51.557 52.037 0.080 0.000 1.189 99 A CB 0.444 19.482 19.000 0.062 0.000 1.231 99 A HN 0.242 nan 8.150 nan 0.000 0.457 100 L N 0.295 121.529 121.223 0.017 0.000 2.350 100 L HA 0.731 5.074 4.340 0.006 0.000 0.275 100 L C -0.684 176.150 176.870 -0.061 0.000 1.099 100 L CA 0.137 54.932 54.840 -0.074 0.000 0.808 100 L CB 1.164 43.043 42.059 -0.299 0.000 1.149 100 L HN 0.188 nan 8.230 nan 0.000 0.442 101 D N 5.385 125.763 120.400 -0.038 0.000 2.464 101 D HA 0.414 5.058 4.640 0.006 0.000 0.243 101 D C -1.968 174.335 176.300 0.006 0.000 1.104 101 D CA -2.116 51.876 54.000 -0.013 0.000 0.883 101 D CB 1.683 42.479 40.800 -0.006 0.000 1.050 101 D HN 0.331 nan 8.370 nan 0.000 0.524 102 P HA -0.152 nan 4.420 nan 0.000 0.217 102 P C 0.747 178.039 177.300 -0.014 0.000 1.151 102 P CA 0.940 64.011 63.100 -0.048 0.000 0.849 102 P CB 0.382 32.050 31.700 -0.054 0.000 0.787 103 D N -1.763 118.647 120.400 0.016 0.000 2.092 103 D HA -0.210 4.433 4.640 0.006 0.000 0.193 103 D C 1.919 178.258 176.300 0.065 0.000 0.994 103 D CA 1.313 55.332 54.000 0.031 0.000 0.828 103 D CB -1.027 39.797 40.800 0.040 0.000 0.963 103 D HN 0.224 nan 8.370 nan 0.000 0.450 104 Y N 1.697 121.967 120.300 -0.050 0.000 2.181 104 Y HA -0.145 4.409 4.550 0.006 0.000 0.288 104 Y C 2.301 178.152 175.900 -0.082 0.000 1.146 104 Y CA 1.429 59.499 58.100 -0.051 0.000 1.164 104 Y CB -0.417 38.021 38.460 -0.037 0.000 0.982 104 Y HN -0.052 nan 8.280 nan 0.000 0.515 105 A N 0.583 123.384 122.820 -0.032 0.000 1.858 105 A HA -0.213 4.110 4.320 0.006 0.000 0.216 105 A C 2.376 179.852 177.584 -0.180 0.000 1.190 105 A CA 2.922 54.864 52.037 -0.158 0.000 0.617 105 A CB -1.409 17.520 19.000 -0.118 0.000 0.827 105 A HN 0.451 nan 8.150 nan 0.000 0.443 106 K N -0.829 119.504 120.400 -0.111 0.000 2.063 106 K HA -0.157 4.166 4.320 0.006 0.000 0.208 106 K C 2.356 178.889 176.600 -0.111 0.000 1.048 106 K CA 2.769 59.000 56.287 -0.093 0.000 0.928 106 K CB -1.606 30.860 32.500 -0.057 0.000 0.713 106 K HN 0.809 nan 8.250 nan 0.000 0.442 107 K N 0.943 121.266 120.400 -0.129 0.000 2.148 107 K HA 0.175 4.499 4.320 0.006 0.000 0.204 107 K C 2.305 178.783 176.600 -0.204 0.000 1.050 107 K CA 1.387 57.593 56.287 -0.136 0.000 0.942 107 K CB -0.639 31.796 32.500 -0.109 0.000 0.724 107 K HN 0.466 nan 8.250 nan 0.000 0.446 108 L N -1.610 119.412 121.223 -0.335 0.000 2.217 108 L HA 0.137 4.480 4.340 0.006 0.000 0.211 108 L C 1.959 178.693 176.870 -0.227 0.000 1.107 108 L CA 1.066 55.667 54.840 -0.399 0.000 0.783 108 L CB 0.126 41.761 42.059 -0.707 0.000 0.919 108 L HN 0.648 nan 8.230 nan 0.000 0.442 109 G N -0.863 107.831 108.800 -0.177 0.000 2.234 109 G HA2 -0.169 3.794 3.960 0.006 0.000 0.153 109 G HA3 -0.169 3.794 3.960 0.006 0.000 0.153 109 G C 0.032 174.878 174.900 -0.090 0.000 1.013 109 G CA -0.372 44.665 45.100 -0.104 0.000 0.712 109 G HN -0.004 nan 8.290 nan 0.000 0.491 110 V N 1.285 121.131 119.914 -0.113 0.000 2.521 110 V HA 0.283 4.406 4.120 0.006 0.000 0.286 110 V C 0.763 176.817 176.094 -0.066 0.000 1.034 110 V CA 0.419 62.669 62.300 -0.083 0.000 1.045 110 V CB 1.452 33.217 31.823 -0.096 0.000 0.974 110 V HN 0.346 nan 8.190 nan 0.000 0.480 111 D N 3.525 123.897 120.400 -0.047 0.000 2.671 111 D HA 0.055 4.699 4.640 0.006 0.000 0.228 111 D C 1.766 178.042 176.300 -0.041 0.000 1.102 111 D CA 0.594 54.571 54.000 -0.039 0.000 1.044 111 D CB 0.280 41.064 40.800 -0.028 0.000 1.113 111 D HN 0.848 nan 8.370 nan 0.000 0.480 112 T N -1.023 113.499 114.554 -0.054 0.000 2.755 112 T HA -0.355 3.999 4.350 0.006 0.000 0.266 112 T C 1.375 176.047 174.700 -0.046 0.000 1.041 112 T CA 1.867 63.931 62.100 -0.061 0.000 1.147 112 T CB -0.288 68.539 68.868 -0.068 0.000 0.847 112 T HN 0.266 nan 8.240 nan 0.000 0.478 113 D N 1.335 121.714 120.400 -0.036 0.000 2.104 113 D HA -0.041 4.602 4.640 0.006 0.000 0.194 113 D C 2.321 178.608 176.300 -0.021 0.000 0.994 113 D CA 1.640 55.623 54.000 -0.027 0.000 0.830 113 D CB -0.333 40.453 40.800 -0.023 0.000 0.959 113 D HN 0.485 nan 8.370 nan 0.000 0.452 114 S N -0.238 115.451 115.700 -0.019 0.000 2.562 114 S HA 0.067 4.541 4.470 0.006 0.000 0.221 114 S C 0.878 175.474 174.600 -0.006 0.000 0.975 114 S CA -0.215 57.978 58.200 -0.011 0.000 0.918 114 S CB 0.013 63.207 63.200 -0.009 0.000 0.772 114 S HN 0.248 nan 8.310 nan 0.000 0.531 115 L N 3.103 124.318 121.223 -0.012 0.000 2.638 115 L HA 0.107 4.450 4.340 0.006 0.000 0.273 115 L C -0.658 176.219 176.870 0.012 0.000 1.147 115 L CA -0.148 54.691 54.840 -0.002 0.000 0.941 115 L CB 0.183 42.225 42.059 -0.028 0.000 1.251 115 L HN 0.194 nan 8.230 nan 0.000 0.479 116 L N 6.026 127.267 121.223 0.029 0.000 2.565 116 L HA 0.086 4.429 4.340 0.006 0.000 0.275 116 L C -0.067 176.843 176.870 0.067 0.000 1.137 116 L CA 0.552 55.414 54.840 0.035 0.000 0.915 116 L CB 0.718 42.796 42.059 0.031 0.000 1.232 116 L HN 0.294 nan 8.230 nan 0.000 0.473 117 V N 2.893 122.841 119.914 0.056 0.000 2.630 117 V HA 0.776 4.900 4.120 0.006 0.000 0.305 117 V C -0.074 176.063 176.094 0.071 0.000 1.046 117 V CA -0.472 61.883 62.300 0.092 0.000 0.934 117 V CB 2.055 33.906 31.823 0.046 0.000 1.003 117 V HN 0.824 nan 8.190 nan 0.000 0.451 118 S N 3.010 118.767 115.700 0.095 0.000 2.556 118 S HA 0.694 5.167 4.470 0.006 0.000 0.271 118 S C -1.151 173.498 174.600 0.081 0.000 1.135 118 S CA -0.969 57.267 58.200 0.060 0.000 0.858 118 S CB 2.102 65.325 63.200 0.039 0.000 1.114 118 S HN 0.635 nan 8.310 nan 0.000 0.468 119 Q N 0.693 120.528 119.800 0.059 0.000 3.484 119 Q HA 0.346 4.689 4.340 0.006 0.000 0.255 119 Q C -2.789 173.260 176.000 0.082 0.000 0.909 119 Q CA -1.375 54.482 55.803 0.090 0.000 0.774 119 Q CB 0.903 29.657 28.738 0.028 0.000 1.431 119 Q HN 0.471 nan 8.270 nan 0.000 0.423 120 P HA -0.100 nan 4.420 nan 0.000 0.269 120 P C -0.141 177.204 177.300 0.075 0.000 1.205 120 P CA 0.346 63.479 63.100 0.055 0.000 0.780 120 P CB 0.598 32.320 31.700 0.037 0.000 0.858 121 D N -2.267 118.165 120.400 0.054 0.000 2.440 121 D HA 0.115 4.758 4.640 0.006 0.000 0.216 121 D C -0.117 176.210 176.300 0.045 0.000 1.150 121 D CA -0.170 53.864 54.000 0.058 0.000 0.832 121 D CB -0.291 40.537 40.800 0.045 0.000 0.992 121 D HN 0.393 nan 8.370 nan 0.000 0.502 122 T N -4.878 109.698 114.554 0.037 0.000 2.932 122 T HA 0.519 4.873 4.350 0.006 0.000 0.318 122 T C 1.118 175.833 174.700 0.025 0.000 1.265 122 T CA -0.475 61.642 62.100 0.029 0.000 1.036 122 T CB 1.497 70.380 68.868 0.025 0.000 1.209 122 T HN -0.114 nan 8.240 nan 0.000 0.484 123 G N 1.085 109.899 108.800 0.022 0.000 2.446 123 G HA2 -0.132 3.832 3.960 0.006 0.000 0.217 123 G HA3 -0.132 3.832 3.960 0.006 0.000 0.217 123 G C 1.011 175.923 174.900 0.020 0.000 1.168 123 G CA 1.150 46.262 45.100 0.020 0.000 0.771 123 G HN 0.909 nan 8.290 nan 0.000 0.551 124 E N 0.097 120.309 120.200 0.019 0.000 2.049 124 E HA -0.274 4.079 4.350 0.006 0.000 0.198 124 E C 2.439 179.048 176.600 0.015 0.000 1.007 124 E CA 1.288 57.698 56.400 0.017 0.000 0.809 124 E CB -0.340 29.370 29.700 0.016 0.000 0.749 124 E HN 0.639 nan 8.360 nan 0.000 0.450 125 Q N 0.968 120.777 119.800 0.015 0.000 2.152 125 Q HA -0.230 4.114 4.340 0.006 0.000 0.206 125 Q C 2.177 178.183 176.000 0.010 0.000 0.985 125 Q CA 1.541 57.352 55.803 0.013 0.000 0.863 125 Q CB -0.171 28.577 28.738 0.016 0.000 0.904 125 Q HN 0.269 nan 8.270 nan 0.000 0.422 126 A N 0.974 123.800 122.820 0.010 0.000 1.883 126 A HA -0.179 4.145 4.320 0.006 0.000 0.217 126 A C 2.071 179.648 177.584 -0.011 0.000 1.186 126 A CA 1.484 53.520 52.037 -0.002 0.000 0.624 126 A CB -0.772 18.226 19.000 -0.005 0.000 0.822 126 A HN 0.467 nan 8.150 nan 0.000 0.444 127 L N -0.830 120.397 121.223 0.006 0.000 2.141 127 L HA -0.131 4.212 4.340 0.006 0.000 0.209 127 L C 2.656 179.532 176.870 0.009 0.000 1.094 127 L CA 0.978 55.828 54.840 0.017 0.000 0.763 127 L CB -0.381 41.706 42.059 0.046 0.000 0.908 127 L HN 0.355 nan 8.230 nan 0.000 0.437 128 E N 0.300 120.504 120.200 0.006 0.000 2.047 128 E HA -0.171 4.183 4.350 0.006 0.000 0.191 128 E C 2.319 178.919 176.600 0.001 0.000 0.987 128 E CA 1.156 57.559 56.400 0.004 0.000 0.799 128 E CB -0.100 29.603 29.700 0.005 0.000 0.752 128 E HN 0.490 nan 8.360 nan 0.000 0.449 129 I N 0.983 121.552 120.570 -0.001 0.000 2.264 129 I HA -0.289 3.885 4.170 0.006 0.000 0.248 129 I C 2.363 178.474 176.117 -0.009 0.000 1.111 129 I CA 1.078 62.376 61.300 -0.003 0.000 1.382 129 I CB -0.286 37.713 38.000 -0.002 0.000 1.060 129 I HN 0.009 nan 8.210 nan 0.000 0.418 130 A N 0.092 122.901 122.820 -0.017 0.000 1.968 130 A HA -0.244 4.080 4.320 0.006 0.000 0.217 130 A C 2.011 179.592 177.584 -0.006 0.000 1.169 130 A CA 1.893 53.914 52.037 -0.026 0.000 0.638 130 A CB -0.457 18.512 19.000 -0.051 0.000 0.812 130 A HN 0.422 nan 8.150 nan 0.000 0.446 131 D N 0.600 121.001 120.400 0.002 0.000 2.077 131 D HA -0.179 4.464 4.640 0.006 0.000 0.196 131 D C 2.196 178.499 176.300 0.004 0.000 0.986 131 D CA 2.090 56.093 54.000 0.006 0.000 0.829 131 D CB -0.358 40.445 40.800 0.004 0.000 0.983 131 D HN 0.519 nan 8.370 nan 0.000 0.453 132 M N -0.737 118.865 119.600 0.002 0.000 2.229 132 M HA -0.041 4.442 4.480 0.006 0.000 0.264 132 M C 2.203 178.504 176.300 0.003 0.000 1.063 132 M CA 0.915 56.216 55.300 0.003 0.000 1.114 132 M CB -0.453 32.148 32.600 0.003 0.000 1.387 132 M HN -0.006 nan 8.290 nan 0.000 0.420 133 L N 1.254 122.477 121.223 0.001 0.000 2.083 133 L HA -0.036 4.307 4.340 0.006 0.000 0.209 133 L C 2.293 179.165 176.870 0.003 0.000 1.083 133 L CA 1.635 56.476 54.840 0.001 0.000 0.752 133 L CB -0.457 41.601 42.059 -0.002 0.000 0.899 133 L HN 0.268 nan 8.230 nan 0.000 0.433 134 I N -0.910 119.662 120.570 0.003 0.000 2.133 134 I HA -0.327 3.846 4.170 0.006 0.000 0.238 134 I C 2.903 179.025 176.117 0.008 0.000 1.074 134 I CA 1.369 62.674 61.300 0.007 0.000 1.342 134 I CB -0.458 37.549 38.000 0.012 0.000 1.053 134 I HN 0.240 nan 8.210 nan 0.000 0.404 135 R N 0.763 121.268 120.500 0.007 0.000 2.226 135 R HA -0.224 4.119 4.340 0.006 0.000 0.246 135 R C 2.146 178.450 176.300 0.006 0.000 1.161 135 R CA 1.935 58.039 56.100 0.007 0.000 0.997 135 R CB -2.202 28.101 30.300 0.006 0.000 0.870 135 R HN 0.695 nan 8.270 nan 0.000 0.465 136 S N -1.616 114.088 115.700 0.006 0.000 2.481 136 S HA 0.243 4.716 4.470 0.006 0.000 0.231 136 S C 1.956 176.559 174.600 0.006 0.000 0.996 136 S CA 1.072 59.275 58.200 0.005 0.000 0.942 136 S CB -0.279 62.924 63.200 0.005 0.000 0.768 136 S HN 1.877 nan 8.310 nan 0.000 0.520 137 G N 0.554 109.359 108.800 0.007 0.000 2.179 137 G HA2 -0.194 3.769 3.960 0.006 0.000 0.257 137 G HA3 -0.194 3.769 3.960 0.006 0.000 0.257 137 G C 0.749 175.653 174.900 0.007 0.000 1.010 137 G CA 0.369 45.473 45.100 0.007 0.000 0.736 137 G HN 1.187 nan 8.290 nan 0.000 0.513 138 A N -0.787 122.037 122.820 0.006 0.000 1.901 138 A HA 0.625 4.949 4.320 0.006 0.000 0.210 138 A C 1.281 178.870 177.584 0.007 0.000 1.208 138 A CA 0.690 52.730 52.037 0.006 0.000 0.644 138 A CB 0.089 19.092 19.000 0.005 0.000 0.863 138 A HN 0.524 nan 8.150 nan 0.000 0.454 139 L N 1.356 122.584 121.223 0.008 0.000 2.456 139 L HA 0.133 4.476 4.340 0.006 0.000 0.272 139 L C 0.361 177.237 176.870 0.011 0.000 1.189 139 L CA 0.560 55.405 54.840 0.009 0.000 0.846 139 L CB 0.416 42.480 42.059 0.009 0.000 1.111 139 L HN 0.325 nan 8.230 nan 0.000 0.475 140 D N 1.741 122.148 120.400 0.012 0.000 2.369 140 D HA 0.204 4.848 4.640 0.006 0.000 0.231 140 D C 0.382 176.691 176.300 0.016 0.000 0.967 140 D CA 0.762 54.770 54.000 0.013 0.000 0.905 140 D CB 0.777 41.584 40.800 0.012 0.000 1.044 140 D HN 0.441 nan 8.370 nan 0.000 0.487 141 I N 0.522 121.102 120.570 0.016 0.000 2.533 141 I HA 0.413 4.586 4.170 0.006 0.000 0.290 141 I C -1.673 174.449 176.117 0.010 0.000 1.056 141 I CA -0.824 60.486 61.300 0.017 0.000 1.057 141 I CB 2.119 40.133 38.000 0.023 0.000 1.240 141 I HN -0.309 nan 8.210 nan 0.000 0.423 142 V N 7.954 127.863 119.914 -0.008 0.000 2.656 142 V HA 0.712 4.836 4.120 0.006 0.000 0.307 142 V C -1.699 174.330 176.094 -0.108 0.000 1.051 142 V CA -0.414 61.861 62.300 -0.043 0.000 0.893 142 V CB 2.120 33.917 31.823 -0.045 0.000 0.999 142 V HN 0.587 nan 8.190 nan 0.000 0.426 143 V N 7.827 127.630 119.914 -0.185 0.000 2.577 143 V HA 0.646 4.769 4.120 0.006 0.000 0.303 143 V C -0.999 174.762 176.094 -0.555 0.000 1.042 143 V CA -0.479 61.619 62.300 -0.337 0.000 0.872 143 V CB 1.827 33.478 31.823 -0.286 0.000 0.998 143 V HN 0.820 nan 8.190 nan 0.000 0.423 144 I N 6.211 126.395 120.570 -0.642 0.000 2.306 144 I HA 0.393 4.566 4.170 0.006 0.000 0.288 144 I C 0.131 175.927 176.117 -0.536 0.000 1.036 144 I CA 0.038 60.950 61.300 -0.647 0.000 1.221 144 I CB 1.098 38.533 38.000 -0.943 0.000 1.385 144 I HN 0.556 nan 8.210 nan 0.000 0.472 145 D N 5.579 125.660 120.400 -0.531 0.000 2.338 145 D HA 0.139 4.782 4.640 0.006 0.000 0.255 145 D C -0.052 176.158 176.300 -0.149 0.000 1.237 145 D CA 0.706 54.506 54.000 -0.333 0.000 0.883 145 D CB 0.509 41.158 40.800 -0.251 0.000 1.087 145 D HN 0.525 nan 8.370 nan 0.000 0.485 146 S N 2.346 117.998 115.700 -0.080 0.000 2.935 146 S HA -0.145 4.328 4.470 0.006 0.000 0.851 146 S C 1.137 175.747 174.600 0.016 0.000 0.902 146 S CA 0.037 58.231 58.200 -0.009 0.000 1.428 146 S CB -0.541 62.656 63.200 -0.005 0.000 1.024 146 S HN 0.308 nan 8.310 nan 0.000 0.334 147 V N 5.187 125.148 119.914 0.079 0.000 2.453 147 V HA -0.115 4.008 4.120 0.006 0.000 0.247 147 V C 2.631 178.762 176.094 0.060 0.000 1.048 147 V CA 2.285 64.655 62.300 0.115 0.000 1.049 147 V CB -1.099 30.812 31.823 0.147 0.000 0.672 147 V HN 1.143 nan 8.190 nan 0.000 0.457 148 A N 0.011 122.856 122.820 0.041 0.000 2.121 148 A HA 0.109 4.432 4.320 0.006 0.000 0.218 148 A C 2.163 179.753 177.584 0.009 0.000 1.154 148 A CA 1.550 53.601 52.037 0.023 0.000 0.679 148 A CB -0.415 18.597 19.000 0.020 0.000 0.795 148 A HN 0.575 nan 8.150 nan 0.000 0.458 149 A N -1.138 121.681 122.820 -0.001 0.000 2.275 149 A HA 0.410 4.733 4.320 0.006 0.000 0.212 149 A C 0.674 178.249 177.584 -0.015 0.000 1.201 149 A CA 0.020 52.044 52.037 -0.022 0.000 0.843 149 A CB -0.122 18.845 19.000 -0.054 0.000 0.873 149 A HN 0.267 nan 8.150 nan 0.000 0.492 150 L N 1.508 122.733 121.223 0.003 0.000 2.919 150 L HA 0.080 4.424 4.340 0.006 0.000 0.242 150 L C 0.810 177.689 176.870 0.015 0.000 1.366 150 L CA -0.257 54.590 54.840 0.012 0.000 1.212 150 L CB -1.388 40.689 42.059 0.029 0.000 1.604 150 L HN 0.321 nan 8.230 nan 0.000 0.433 151 V N -0.644 119.276 119.914 0.010 0.000 2.644 151 V HA 0.174 4.297 4.120 0.006 0.000 0.305 151 V C -1.973 174.132 176.094 0.019 0.000 1.053 151 V CA -1.452 60.857 62.300 0.015 0.000 1.186 151 V CB -0.408 31.423 31.823 0.014 0.000 0.895 151 V HN 0.285 nan 8.190 nan 0.000 0.490 152 P HA 0.265 nan 4.420 nan 0.000 0.267 152 P C 1.049 178.367 177.300 0.030 0.000 1.200 152 P CA 0.790 63.904 63.100 0.024 0.000 0.772 152 P CB 0.432 32.145 31.700 0.021 0.000 0.855 153 R N 2.806 123.324 120.500 0.030 0.000 2.103 153 R HA -0.204 4.140 4.340 0.006 0.000 0.242 153 R C 2.162 178.484 176.300 0.037 0.000 1.142 153 R CA 2.595 58.714 56.100 0.030 0.000 0.960 153 R CB -2.119 28.197 30.300 0.027 0.000 0.858 153 R HN 0.625 nan 8.270 nan 0.000 0.439 154 A N 0.633 123.483 122.820 0.049 0.000 1.841 154 A HA -0.222 4.101 4.320 0.006 0.000 0.216 154 A C 2.207 179.827 177.584 0.061 0.000 1.199 154 A CA 1.791 53.868 52.037 0.066 0.000 0.621 154 A CB -0.682 18.389 19.000 0.118 0.000 0.835 154 A HN 0.705 nan 8.150 nan 0.000 0.445 155 E N -1.120 119.121 120.200 0.068 0.000 2.331 155 E HA -0.178 4.175 4.350 0.006 0.000 0.199 155 E C 1.636 178.259 176.600 0.038 0.000 1.008 155 E CA 0.882 57.317 56.400 0.057 0.000 0.843 155 E CB -0.078 29.653 29.700 0.052 0.000 0.761 155 E HN 0.407 nan 8.360 nan 0.000 0.507 156 L N 0.544 121.788 121.223 0.035 0.000 2.249 156 L HA 0.028 4.371 4.340 0.006 0.000 0.207 156 L C 1.732 178.617 176.870 0.025 0.000 1.090 156 L CA 1.491 56.349 54.840 0.028 0.000 0.802 156 L CB 0.030 42.106 42.059 0.028 0.000 0.947 156 L HN -0.003 nan 8.230 nan 0.000 0.453 157 E N -1.370 118.845 120.200 0.025 0.000 2.358 157 E HA 0.098 4.452 4.350 0.006 0.000 0.195 157 E C 1.471 178.080 176.600 0.015 0.000 1.010 157 E CA 0.802 57.214 56.400 0.019 0.000 0.856 157 E CB 0.077 29.788 29.700 0.019 0.000 0.795 157 E HN 0.546 nan 8.360 nan 0.000 0.504 158 G N 0.668 109.478 108.800 0.018 0.000 2.391 158 G HA2 -0.242 3.721 3.960 0.006 0.000 0.204 158 G HA3 -0.242 3.721 3.960 0.006 0.000 0.204 158 G C -0.065 174.838 174.900 0.006 0.000 1.012 158 G CA -0.188 44.919 45.100 0.012 0.000 0.651 158 G HN 0.254 nan 8.290 nan 0.000 0.494 159 E N 1.930 122.130 120.200 0.000 0.000 2.311 159 E HA 0.402 4.755 4.350 0.006 0.000 0.285 159 E C 1.135 177.712 176.600 -0.038 0.000 1.122 159 E CA 0.643 57.027 56.400 -0.027 0.000 1.145 159 E CB -0.559 29.120 29.700 -0.034 0.000 1.066 159 E HN 0.845 nan 8.360 nan 0.000 0.461 165 V N -1.906 118.063 119.914 0.091 0.000 3.284 165 V HA 0.407 4.531 4.120 0.006 0.000 0.282 165 V C -0.108 175.890 176.094 -0.160 0.000 1.901 165 V CA 0.434 62.713 62.300 -0.035 0.000 0.970 165 V CB 0.924 32.766 31.823 0.030 0.000 1.183 165 V HN 1.905 nan 8.190 nan 0.000 0.479 166 G N -1.492 107.250 108.800 -0.096 0.000 2.182 166 G HA2 -0.076 3.888 3.960 0.006 0.000 0.248 166 G HA3 -0.076 3.888 3.960 0.006 0.000 0.248 166 G C 0.535 175.356 174.900 -0.132 0.000 1.042 166 G CA 1.425 46.469 45.100 -0.092 0.000 0.775 166 G HN 2.025 nan 8.290 nan 0.000 0.501 167 L N -1.431 119.713 121.223 -0.132 0.000 2.049 167 L HA 0.388 4.731 4.340 0.006 0.000 0.203 167 L C 2.624 179.460 176.870 -0.056 0.000 1.074 167 L CA 2.679 57.447 54.840 -0.120 0.000 0.749 167 L CB -1.571 40.442 42.059 -0.077 0.000 0.907 167 L HN 0.486 nan 8.230 nan 0.000 0.439 168 Q N 0.514 120.295 119.800 -0.032 0.000 1.900 168 Q HA -0.036 4.307 4.340 0.006 0.000 0.219 168 Q C 1.554 177.547 176.000 -0.011 0.000 1.012 168 Q CA 1.942 57.738 55.803 -0.010 0.000 0.876 168 Q CB -0.600 28.137 28.738 -0.002 0.000 0.952 168 Q HN 0.824 nan 8.270 nan 0.000 0.419 169 A N -0.234 122.578 122.820 -0.013 0.000 2.618 169 A HA 0.440 4.763 4.320 0.006 0.000 0.293 169 A C 0.578 178.150 177.584 -0.019 0.000 1.413 169 A CA 1.080 53.113 52.037 -0.007 0.000 1.074 169 A CB -0.857 18.140 19.000 -0.005 0.000 1.087 169 A HN 0.547 nan 8.150 nan 0.000 0.553 170 R N 1.038 121.531 120.500 -0.012 0.000 2.961 170 R HA -0.002 4.341 4.340 0.006 0.000 0.028 170 R C 1.561 177.854 176.300 -0.011 0.000 0.822 170 R CA 1.098 57.188 56.100 -0.017 0.000 3.216 170 R CB -1.413 28.864 30.300 -0.039 0.000 0.845 170 R HN 1.612 nan 8.270 nan 0.000 0.550 171 L N 1.356 122.571 121.223 -0.013 0.000 2.021 171 L HA -0.077 4.266 4.340 0.006 0.000 0.215 171 L C 2.401 179.267 176.870 -0.007 0.000 1.074 171 L CA 3.447 58.283 54.840 -0.006 0.000 0.760 171 L CB -0.521 41.538 42.059 -0.000 0.000 0.889 171 L HN 0.606 nan 8.230 nan 0.000 0.433 172 M N -0.244 119.354 119.600 -0.003 0.000 2.059 172 M HA -0.180 4.303 4.480 0.006 0.000 0.259 172 M C 2.480 178.748 176.300 -0.054 0.000 1.072 172 M CA 2.133 57.424 55.300 -0.014 0.000 1.117 172 M CB -1.196 31.403 32.600 -0.002 0.000 1.320 172 M HN 0.474 nan 8.290 nan 0.000 0.408 173 S N 0.423 116.116 115.700 -0.011 0.000 2.365 173 S HA -0.210 4.263 4.470 0.006 0.000 0.225 173 S C 1.800 176.371 174.600 -0.048 0.000 1.039 173 S CA 1.236 59.453 58.200 0.027 0.000 1.033 173 S CB -0.403 62.849 63.200 0.087 0.000 0.887 173 S HN 0.452 nan 8.310 nan 0.000 0.447 174 Q N 0.982 120.765 119.800 -0.029 0.000 1.985 174 Q HA -0.189 4.155 4.340 0.006 0.000 0.207 174 Q C 2.639 178.594 176.000 -0.076 0.000 0.996 174 Q CA 1.743 57.526 55.803 -0.034 0.000 0.851 174 Q CB -0.728 28.000 28.738 -0.018 0.000 0.921 174 Q HN 0.605 nan 8.270 nan 0.000 0.418 175 A N 1.373 124.148 122.820 -0.075 0.000 1.865 175 A HA -0.182 4.142 4.320 0.006 0.000 0.217 175 A C 2.185 179.668 177.584 -0.168 0.000 1.191 175 A CA 1.263 53.253 52.037 -0.077 0.000 0.623 175 A CB -0.700 18.283 19.000 -0.028 0.000 0.826 175 A HN 0.268 nan 8.150 nan 0.000 0.444 176 L N -0.237 120.806 121.223 -0.299 0.000 2.043 176 L HA -0.205 4.139 4.340 0.006 0.000 0.212 176 L C 2.655 179.048 176.870 -0.795 0.000 1.075 176 L CA 2.312 56.779 54.840 -0.622 0.000 0.752 176 L CB -1.233 40.260 42.059 -0.943 0.000 0.891 176 L HN 0.583 nan 8.230 nan 0.000 0.432 177 R N 0.398 120.529 120.500 -0.614 0.000 2.080 177 R HA -0.228 4.115 4.340 0.006 0.000 0.236 177 R C 2.361 178.598 176.300 -0.106 0.000 1.137 177 R CA 2.092 58.057 56.100 -0.225 0.000 0.943 177 R CB -0.144 30.162 30.300 0.010 0.000 0.846 177 R HN 0.296 nan 8.270 nan 0.000 0.431 178 K N 0.277 120.619 120.400 -0.096 0.000 2.001 178 K HA -0.145 4.178 4.320 0.006 0.000 0.208 178 K C 2.221 178.788 176.600 -0.055 0.000 1.048 178 K CA 1.667 57.925 56.287 -0.049 0.000 0.932 178 K CB -0.239 32.239 32.500 -0.036 0.000 0.715 178 K HN 0.194 nan 8.250 nan 0.000 0.437 179 M N 0.825 120.375 119.600 -0.083 0.000 2.267 179 M HA -0.168 4.316 4.480 0.006 0.000 0.263 179 M C 1.839 178.111 176.300 -0.048 0.000 1.063 179 M CA 1.592 56.861 55.300 -0.052 0.000 1.090 179 M CB -0.108 32.474 32.600 -0.031 0.000 1.392 179 M HN 0.261 nan 8.290 nan 0.000 0.422 180 T N -0.205 114.292 114.554 -0.095 0.000 2.867 180 T HA -0.038 4.315 4.350 0.006 0.000 0.268 180 T C 1.486 176.199 174.700 0.022 0.000 1.057 180 T CA 1.549 63.633 62.100 -0.026 0.000 1.136 180 T CB -0.417 68.465 68.868 0.022 0.000 0.874 180 T HN 0.671 nan 8.240 nan 0.000 0.466 181 G N 0.773 109.582 108.800 0.015 0.000 2.453 181 G HA2 -0.059 3.904 3.960 0.006 0.000 0.215 181 G HA3 -0.059 3.904 3.960 0.006 0.000 0.215 181 G C 1.889 176.800 174.900 0.019 0.000 1.201 181 G CA 1.000 46.115 45.100 0.024 0.000 0.784 181 G HN 0.589 nan 8.290 nan 0.000 0.545 182 A N 0.739 123.567 122.820 0.013 0.000 1.903 182 A HA -0.082 4.241 4.320 0.006 0.000 0.219 182 A C 2.483 180.079 177.584 0.018 0.000 1.191 182 A CA 1.742 53.787 52.037 0.013 0.000 0.638 182 A CB -0.649 18.357 19.000 0.011 0.000 0.823 182 A HN 0.379 nan 8.150 nan 0.000 0.451 183 L N -0.678 120.559 121.223 0.023 0.000 1.963 183 L HA -0.330 4.013 4.340 0.006 0.000 0.220 183 L C 3.008 179.895 176.870 0.028 0.000 1.076 183 L CA 2.165 57.023 54.840 0.030 0.000 0.772 183 L CB -1.235 40.849 42.059 0.041 0.000 0.892 183 L HN 0.673 nan 8.230 nan 0.000 0.435 184 N N -0.465 118.254 118.700 0.031 0.000 2.443 184 N HA -0.184 4.559 4.740 0.006 0.000 0.184 184 N C 1.523 177.046 175.510 0.022 0.000 1.037 184 N CA 1.560 54.628 53.050 0.029 0.000 0.896 184 N CB -0.788 37.718 38.487 0.033 0.000 0.959 184 N HN 0.490 nan 8.380 nan 0.000 0.442 185 N N -0.755 117.957 118.700 0.020 0.000 2.280 185 N HA -0.010 4.733 4.740 0.006 0.000 0.192 185 N C 0.892 176.410 175.510 0.014 0.000 1.109 185 N CA 0.939 53.998 53.050 0.015 0.000 0.855 185 N CB 0.424 38.920 38.487 0.014 0.000 0.974 185 N HN 0.690 nan 8.380 nan 0.000 0.482 186 S N -1.869 113.840 115.700 0.015 0.000 2.663 186 S HA 0.273 4.746 4.470 0.006 0.000 0.247 186 S C 1.236 175.844 174.600 0.014 0.000 1.074 186 S CA 0.468 58.676 58.200 0.013 0.000 0.955 186 S CB 1.129 64.337 63.200 0.013 0.000 0.901 186 S HN 0.167 nan 8.310 nan 0.000 0.505 187 G N 1.124 109.935 108.800 0.017 0.000 2.131 187 G HA2 -0.145 3.818 3.960 0.006 0.000 0.201 187 G HA3 -0.145 3.818 3.960 0.006 0.000 0.201 187 G C -0.038 174.873 174.900 0.019 0.000 1.000 187 G CA 0.026 45.136 45.100 0.017 0.000 0.680 187 G HN 0.656 nan 8.290 nan 0.000 0.514 188 T N 0.687 115.254 114.554 0.022 0.000 2.867 188 T HA 0.617 4.970 4.350 0.006 0.000 0.282 188 T C 0.252 174.972 174.700 0.032 0.000 1.000 188 T CA 0.469 62.583 62.100 0.023 0.000 1.042 188 T CB 1.991 70.872 68.868 0.021 0.000 0.973 188 T HN 0.664 nan 8.240 nan 0.000 0.465 189 T N 1.189 115.763 114.554 0.034 0.000 2.770 189 T HA 0.641 4.995 4.350 0.006 0.000 0.283 189 T C -0.213 174.520 174.700 0.055 0.000 0.988 189 T CA -0.761 61.367 62.100 0.047 0.000 0.957 189 T CB 0.309 69.201 68.868 0.041 0.000 0.930 189 T HN 0.725 nan 8.240 nan 0.000 0.443 190 A N 5.813 128.688 122.820 0.093 0.000 2.328 190 A HA 0.734 5.058 4.320 0.006 0.000 0.284 190 A C -0.089 177.596 177.584 0.168 0.000 1.160 190 A CA -0.718 51.389 52.037 0.117 0.000 0.818 190 A CB 0.139 19.280 19.000 0.235 0.000 1.087 190 A HN 0.923 nan 8.150 nan 0.000 0.504 191 I N 2.149 122.754 120.570 0.058 0.000 2.406 191 I HA 0.356 4.529 4.170 0.006 0.000 0.290 191 I C -1.267 174.848 176.117 -0.003 0.000 0.999 191 I CA -0.233 61.123 61.300 0.093 0.000 1.124 191 I CB 1.530 39.547 38.000 0.028 0.000 1.289 191 I HN 0.520 nan 8.210 nan 0.000 0.441 192 F N 6.387 126.324 119.950 -0.022 0.000 2.436 192 F HA 0.460 4.990 4.527 0.004 0.000 0.340 192 F C 0.057 175.855 175.800 -0.003 0.000 1.113 192 F CA -0.653 57.331 58.000 -0.025 0.000 1.022 192 F CB 1.430 40.428 39.000 -0.003 0.000 1.128 192 F HN 0.190 nan 8.300 nan 0.000 0.466 193 I N 3.749 124.370 120.570 0.086 0.000 2.325 193 I HA 0.192 4.366 4.170 0.006 0.000 0.291 193 I C -0.043 176.153 176.117 0.131 0.000 1.019 193 I CA -0.042 61.310 61.300 0.087 0.000 1.302 193 I CB 0.517 38.531 38.000 0.023 0.000 1.401 193 I HN 0.470 nan 8.210 nan 0.000 0.485 194 N N 4.271 123.071 118.700 0.167 0.000 2.430 194 N HA 0.327 5.070 4.740 0.006 0.000 0.298 194 N C -0.718 174.877 175.510 0.141 0.000 1.130 194 N CA -0.466 52.679 53.050 0.158 0.000 0.894 194 N CB 1.246 39.840 38.487 0.178 0.000 1.209 194 N HN 0.468 nan 8.380 nan 0.000 0.503 195 Q N 1.770 121.626 119.800 0.095 0.000 2.834 195 Q HA 0.628 4.971 4.340 0.006 0.000 0.271 195 Q C -1.080 174.968 176.000 0.081 0.000 1.196 195 Q CA -0.198 55.658 55.803 0.087 0.000 1.063 195 Q CB -0.167 28.610 28.738 0.064 0.000 1.265 195 Q HN 0.545 nan 8.270 nan 0.000 0.526 212 G N 1.416 110.221 108.800 0.009 0.000 2.443 212 G HA2 0.331 4.295 3.960 0.006 0.000 0.219 212 G HA3 0.331 4.295 3.960 0.006 0.000 0.219 212 G C 1.426 176.333 174.900 0.012 0.000 1.131 212 G CA 0.890 45.999 45.100 0.014 0.000 0.775 212 G HN 0.927 nan 8.290 nan 0.000 0.547 213 G N 0.674 109.469 108.800 -0.007 0.000 2.698 213 G HA2 -0.238 3.725 3.960 0.006 0.000 0.346 213 G HA3 -0.238 3.725 3.960 0.006 0.000 0.346 213 G C 1.661 176.583 174.900 0.037 0.000 1.287 213 G CA 3.090 48.181 45.100 -0.015 0.000 0.990 213 G HN 1.288 nan 8.290 nan 0.000 0.545 214 K N -0.838 119.617 120.400 0.092 0.000 2.037 214 K HA -0.156 4.167 4.320 0.006 0.000 0.229 214 K C 3.505 180.293 176.600 0.313 0.000 1.040 214 K CA 4.320 60.749 56.287 0.237 0.000 0.981 214 K CB -1.611 30.979 32.500 0.149 0.000 0.749 214 K HN 2.226 nan 8.250 nan 0.000 0.451 215 A N 0.344 123.274 122.820 0.184 0.000 1.852 215 A HA -0.043 4.280 4.320 0.006 0.000 0.217 215 A C 2.488 180.237 177.584 0.274 0.000 1.215 215 A CA 2.433 54.610 52.037 0.234 0.000 0.641 215 A CB -0.778 18.313 19.000 0.153 0.000 0.838 215 A HN 0.873 nan 8.150 nan 0.000 0.450 216 L N 0.025 121.307 121.223 0.097 0.000 2.013 216 L HA -0.209 4.134 4.340 0.006 0.000 0.212 216 L C 2.409 179.293 176.870 0.023 0.000 1.073 216 L CA 2.678 57.509 54.840 -0.015 0.000 0.753 216 L CB -0.759 41.224 42.059 -0.126 0.000 0.890 216 L HN 0.561 nan 8.230 nan 0.000 0.432 217 K N -1.521 118.881 120.400 0.003 0.000 2.107 217 K HA -0.270 4.054 4.320 0.006 0.000 0.211 217 K C 2.026 178.478 176.600 -0.247 0.000 1.049 217 K CA 2.351 58.550 56.287 -0.148 0.000 0.927 217 K CB -0.285 32.080 32.500 -0.225 0.000 0.714 217 K HN 0.312 nan 8.250 nan 0.000 0.452 218 F N -1.299 118.614 119.950 -0.061 0.000 2.262 218 F HA 0.006 4.536 4.527 0.004 0.000 0.292 218 F C 2.007 177.719 175.800 -0.147 0.000 1.081 218 F CA 0.551 58.472 58.000 -0.132 0.000 1.355 218 F CB -0.548 38.323 39.000 -0.216 0.000 1.069 218 F HN -0.026 nan 8.300 nan 0.000 0.506 219 Y N 0.769 121.128 120.300 0.098 0.000 2.181 219 Y HA 0.067 4.620 4.550 0.004 0.000 0.288 219 Y C 1.811 177.698 175.900 -0.021 0.000 1.146 219 Y CA 0.120 58.232 58.100 0.021 0.000 1.164 219 Y CB -1.080 37.360 38.460 -0.034 0.000 0.982 219 Y HN -0.093 nan 8.280 nan 0.000 0.515 220 A N 0.006 122.891 122.820 0.107 0.000 2.567 220 A HA 0.058 4.381 4.320 0.006 0.000 0.240 220 A C 1.311 178.903 177.584 0.014 0.000 1.053 220 A CA 0.737 52.789 52.037 0.025 0.000 0.755 220 A CB -0.016 18.974 19.000 -0.017 0.000 0.978 220 A HN 0.381 nan 8.150 nan 0.000 0.507 221 S N 0.585 116.297 115.700 0.021 0.000 2.503 221 S HA 0.212 4.685 4.470 0.006 0.000 0.217 221 S C 0.211 174.803 174.600 -0.013 0.000 0.999 221 S CA 0.473 58.677 58.200 0.006 0.000 0.914 221 S CB 0.163 63.376 63.200 0.021 0.000 0.782 221 S HN 0.597 nan 8.310 nan 0.000 0.520 222 V N 2.675 122.587 119.914 -0.004 0.000 2.612 222 V HA 0.417 4.541 4.120 0.006 0.000 0.301 222 V C -0.749 175.348 176.094 0.005 0.000 1.059 222 V CA -0.823 61.470 62.300 -0.011 0.000 0.886 222 V CB 1.902 33.725 31.823 -0.001 0.000 1.007 222 V HN 0.132 nan 8.190 nan 0.000 0.426 223 R N 4.841 125.339 120.500 -0.003 0.000 2.445 223 R HA 0.734 5.077 4.340 0.006 0.000 0.308 223 R C -1.010 175.290 176.300 -0.000 0.000 0.961 223 R CA -0.609 55.519 56.100 0.047 0.000 0.862 223 R CB 2.259 32.614 30.300 0.091 0.000 1.144 223 R HN 0.603 nan 8.270 nan 0.000 0.447 224 M N 1.861 121.432 119.600 -0.050 0.000 2.243 224 M HA 0.190 4.674 4.480 0.006 0.000 0.324 224 M C -0.658 175.358 176.300 -0.472 0.000 1.031 224 M CA -0.623 54.580 55.300 -0.160 0.000 0.949 224 M CB 2.015 34.569 32.600 -0.077 0.000 1.615 224 M HN 0.324 nan 8.290 nan 0.000 0.430 225 D N 3.752 123.866 120.400 -0.477 0.000 2.412 225 D HA 0.381 5.025 4.640 0.006 0.000 0.224 225 D C -1.457 174.646 176.300 -0.328 0.000 1.093 225 D CA -0.185 53.403 54.000 -0.686 0.000 0.850 225 D CB 1.213 41.755 40.800 -0.430 0.000 1.046 225 D HN 0.265 nan 8.370 nan 0.000 0.507 226 V N 3.161 122.905 119.914 -0.282 0.000 2.435 226 V HA 0.879 5.002 4.120 0.006 0.000 0.290 226 V C 0.662 176.699 176.094 -0.095 0.000 1.030 226 V CA -0.554 61.663 62.300 -0.139 0.000 0.881 226 V CB 1.360 33.146 31.823 -0.061 0.000 0.983 226 V HN 0.678 nan 8.190 nan 0.000 0.445 227 R N 2.437 122.885 120.500 -0.087 0.000 2.604 227 R HA 0.883 5.227 4.340 0.006 0.000 0.270 227 R C -0.287 175.971 176.300 -0.069 0.000 1.052 227 R CA -0.284 55.784 56.100 -0.053 0.000 0.902 227 R CB 0.950 31.225 30.300 -0.041 0.000 1.233 227 R HN 1.123 nan 8.270 nan 0.000 0.455 228 R N 1.115 121.590 120.500 -0.041 0.000 2.298 228 R HA 0.593 4.936 4.340 0.006 0.000 0.310 228 R C 0.851 177.123 176.300 -0.047 0.000 1.068 228 R CA 0.339 56.410 56.100 -0.047 0.000 0.957 228 R CB 0.573 30.863 30.300 -0.018 0.000 1.003 228 R HN 0.819 nan 8.270 nan 0.000 0.454 229 V N 0.939 120.813 119.914 -0.066 0.000 2.326 229 V HA 0.089 4.213 4.120 0.006 0.000 0.237 229 V C 0.540 176.615 176.094 -0.031 0.000 1.044 229 V CA 1.787 64.056 62.300 -0.053 0.000 1.035 229 V CB 0.191 31.970 31.823 -0.073 0.000 0.675 229 V HN 0.943 nan 8.190 nan 0.000 0.470 230 E N -0.630 119.551 120.200 -0.031 0.000 2.317 230 E HA 0.336 4.689 4.350 0.006 0.000 0.270 230 E C -0.752 175.844 176.600 -0.007 0.000 0.885 230 E CA -0.464 55.929 56.400 -0.012 0.000 0.760 230 E CB 1.770 31.464 29.700 -0.010 0.000 1.227 230 E HN 0.274 nan 8.360 nan 0.000 0.434 231 T N 4.274 118.838 114.554 0.016 0.000 2.978 231 T HA 0.134 4.487 4.350 0.006 0.000 0.278 231 T C 0.487 175.213 174.700 0.042 0.000 0.945 231 T CA -0.555 61.570 62.100 0.041 0.000 1.070 231 T CB -0.209 68.703 68.868 0.073 0.000 0.948 231 T HN 0.377 nan 8.240 nan 0.000 0.617 232 L N 3.685 124.916 121.223 0.013 0.000 2.878 232 L HA -0.075 4.269 4.340 0.006 0.000 0.285 232 L C 0.567 177.469 176.870 0.054 0.000 1.090 232 L CA 0.974 55.825 54.840 0.018 0.000 1.030 232 L CB -0.616 41.434 42.059 -0.014 0.000 1.431 232 L HN 0.612 nan 8.230 nan 0.000 0.456 233 K N 2.675 123.102 120.400 0.044 0.000 2.298 233 K HA 0.413 4.737 4.320 0.006 0.000 0.280 233 K C 0.312 176.939 176.600 0.045 0.000 1.032 233 K CA 0.377 56.693 56.287 0.047 0.000 0.958 233 K CB 0.619 33.139 32.500 0.034 0.000 0.978 233 K HN 0.630 nan 8.250 nan 0.000 0.472 234 D N 2.463 122.892 120.400 0.049 0.000 2.668 234 D HA 0.393 5.036 4.640 0.006 0.000 0.247 234 D C 0.836 177.157 176.300 0.036 0.000 1.268 234 D CA -0.278 53.748 54.000 0.043 0.000 0.842 234 D CB 0.087 40.919 40.800 0.054 0.000 1.399 234 D HN 0.602 nan 8.370 nan 0.000 0.530 235 G N 0.515 109.331 108.800 0.027 0.000 4.982 235 G HA2 -0.366 3.598 3.960 0.006 0.000 0.351 235 G HA3 -0.366 3.598 3.960 0.006 0.000 0.351 235 G C 1.811 176.723 174.900 0.021 0.000 1.462 235 G CA 2.140 47.252 45.100 0.020 0.000 1.248 235 G HN 1.526 nan 8.290 nan 0.000 0.842 236 T N -0.289 114.280 114.554 0.024 0.000 4.399 236 T HA 0.094 4.447 4.350 0.006 0.000 0.207 236 T C 1.834 176.548 174.700 0.024 0.000 0.948 236 T CA 2.306 64.418 62.100 0.021 0.000 2.140 236 T CB -0.279 68.602 68.868 0.021 0.000 1.283 236 T HN 0.547 nan 8.240 nan 0.000 0.301 237 N N -0.261 118.454 118.700 0.026 0.000 2.660 237 N HA 0.551 5.295 4.740 0.006 0.000 0.231 237 N C -0.755 174.793 175.510 0.064 0.000 1.022 237 N CA 0.293 53.359 53.050 0.027 0.000 1.178 237 N CB 0.372 38.858 38.487 -0.002 0.000 1.536 237 N HN 0.644 nan 8.380 nan 0.000 0.582 238 A N -0.088 122.789 122.820 0.095 0.000 2.480 238 A HA 0.417 4.741 4.320 0.006 0.000 0.289 238 A C 0.250 178.069 177.584 0.391 0.000 1.044 238 A CA -0.682 51.499 52.037 0.239 0.000 0.761 238 A CB 0.692 19.900 19.000 0.347 0.000 1.289 238 A HN 0.132 nan 8.150 nan 0.000 0.401 239 V N 0.380 120.474 119.914 0.300 0.000 2.992 239 V HA 0.610 4.734 4.120 0.006 0.000 0.250 239 V C 0.933 177.119 176.094 0.153 0.000 1.090 239 V CA 1.272 63.739 62.300 0.278 0.000 1.101 239 V CB -0.554 31.344 31.823 0.125 0.000 0.743 239 V HN 1.694 nan 8.190 nan 0.000 0.468 240 G N -0.814 107.890 108.800 -0.159 0.000 2.578 240 G HA2 0.392 4.355 3.960 0.006 0.000 0.302 240 G HA3 0.392 4.355 3.960 0.006 0.000 0.302 240 G C -1.986 172.624 174.900 -0.482 0.000 1.243 240 G CA -0.647 44.094 45.100 -0.598 0.000 0.843 240 G HN 0.163 nan 8.290 nan 0.000 0.486 241 N N -0.296 118.218 118.700 -0.310 0.000 2.235 241 N HA 0.399 5.143 4.740 0.006 0.000 0.293 241 N C -1.143 174.325 175.510 -0.070 0.000 1.083 241 N CA -0.649 52.307 53.050 -0.157 0.000 0.801 241 N CB 3.024 41.426 38.487 -0.141 0.000 1.559 241 N HN 0.391 nan 8.380 nan 0.000 0.472 242 R N 1.678 122.141 120.500 -0.061 0.000 2.408 242 R HA 0.220 4.563 4.340 0.006 0.000 0.308 242 R C -0.404 175.807 176.300 -0.149 0.000 1.210 242 R CA -0.076 55.981 56.100 -0.072 0.000 1.115 242 R CB -0.048 30.219 30.300 -0.056 0.000 1.127 242 R HN 0.415 nan 8.270 nan 0.000 0.523 243 T N 2.962 117.369 114.554 -0.245 0.000 2.868 243 T HA 0.214 4.567 4.350 0.006 0.000 0.292 243 T C -0.114 174.233 174.700 -0.588 0.000 1.028 243 T CA -0.369 61.497 62.100 -0.389 0.000 1.059 243 T CB 0.838 69.471 68.868 -0.391 0.000 0.991 243 T HN 0.480 nan 8.240 nan 0.000 0.531 244 R N 1.374 121.621 120.500 -0.421 0.000 2.507 244 R HA 0.508 4.852 4.340 0.006 0.000 0.298 244 R C -1.720 174.422 176.300 -0.262 0.000 1.087 244 R CA -0.419 55.477 56.100 -0.341 0.000 0.917 244 R CB 0.765 30.950 30.300 -0.192 0.000 1.173 244 R HN 0.455 nan 8.270 nan 0.000 0.472 245 V N 4.084 123.844 119.914 -0.257 0.000 2.539 245 V HA 0.358 4.481 4.120 0.006 0.000 0.292 245 V C -0.010 176.031 176.094 -0.090 0.000 1.045 245 V CA -0.548 61.673 62.300 -0.132 0.000 0.945 245 V CB 1.593 33.403 31.823 -0.023 0.000 0.993 245 V HN 0.641 nan 8.190 nan 0.000 0.464 246 K N 3.524 123.870 120.400 -0.090 0.000 2.575 246 K HA 0.442 4.765 4.320 0.006 0.000 0.236 246 K C -0.650 175.922 176.600 -0.045 0.000 0.976 246 K CA -0.596 55.664 56.287 -0.045 0.000 0.985 246 K CB 1.678 34.161 32.500 -0.028 0.000 1.198 246 K HN 0.651 nan 8.250 nan 0.000 0.464 247 V N 5.335 125.232 119.914 -0.027 0.000 2.393 247 V HA 0.031 4.155 4.120 0.006 0.000 0.257 247 V C 0.924 176.989 176.094 -0.048 0.000 1.040 247 V CA 0.173 62.448 62.300 -0.041 0.000 1.097 247 V CB 0.336 32.137 31.823 -0.037 0.000 1.101 247 V HN 0.612 nan 8.190 nan 0.000 0.479 248 V N 2.556 122.452 119.914 -0.030 0.000 2.970 248 V HA 0.269 4.392 4.120 0.006 0.000 0.260 248 V C 0.909 176.897 176.094 -0.177 0.000 1.100 248 V CA 1.251 63.543 62.300 -0.014 0.000 1.122 248 V CB -0.805 31.080 31.823 0.104 0.000 0.721 248 V HN 0.906 nan 8.190 nan 0.000 0.483 249 K N 0.929 121.231 120.400 -0.165 0.000 2.513 249 K HA 0.451 4.775 4.320 0.006 0.000 0.251 249 K C -1.506 174.998 176.600 -0.160 0.000 0.939 249 K CA -0.538 55.627 56.287 -0.202 0.000 0.793 249 K CB 1.468 33.886 32.500 -0.136 0.000 1.241 249 K HN 0.210 nan 8.250 nan 0.000 0.431 250 N N 3.849 122.442 118.700 -0.178 0.000 2.751 250 N HA 0.110 4.853 4.740 0.006 0.000 0.238 250 N C -0.554 174.903 175.510 -0.089 0.000 1.351 250 N CA -0.290 52.691 53.050 -0.114 0.000 0.751 250 N CB 0.948 39.367 38.487 -0.113 0.000 1.342 250 N HN 0.536 nan 8.380 nan 0.000 0.540 251 K N 0.443 120.807 120.400 -0.061 0.000 2.616 251 K HA 0.088 4.411 4.320 0.006 0.000 0.192 251 K C 0.654 177.242 176.600 -0.021 0.000 1.031 251 K CA 0.281 56.546 56.287 -0.036 0.000 1.004 251 K CB -0.180 32.310 32.500 -0.017 0.000 0.810 251 K HN 0.494 nan 8.250 nan 0.000 0.497 252 C N -1.142 118.142 119.300 -0.025 0.000 3.270 252 C HA 0.381 4.844 4.460 0.006 0.000 0.369 252 C C 0.719 175.700 174.990 -0.016 0.000 1.326 252 C CA -0.190 58.820 59.018 -0.013 0.000 1.846 252 C CB -0.172 27.564 27.740 -0.007 0.000 2.534 252 C HN 0.344 nan 8.230 nan 0.000 0.649 253 L N -0.692 120.514 121.223 -0.029 0.000 2.612 253 L HA 0.889 5.232 4.340 0.006 0.000 0.256 253 L C 0.096 176.941 176.870 -0.041 0.000 0.949 253 L CA -0.206 54.619 54.840 -0.025 0.000 0.867 253 L CB -0.002 42.047 42.059 -0.016 0.000 1.417 253 L HN 0.284 nan 8.230 nan 0.000 0.414 254 A N 3.563 126.367 122.820 -0.026 0.000 2.589 254 A HA 0.440 4.764 4.320 0.006 0.000 0.259 254 A C -1.313 176.234 177.584 -0.061 0.000 1.000 254 A CA 0.640 52.661 52.037 -0.026 0.000 0.847 254 A CB -0.997 18.010 19.000 0.012 0.000 0.885 254 A HN 0.995 nan 8.150 nan 0.000 0.508 255 P HA 0.402 nan 4.420 nan 0.000 0.297 255 P C 0.247 177.446 177.300 -0.168 0.000 1.303 255 P CA -0.206 62.709 63.100 -0.309 0.000 0.753 255 P CB 0.102 31.395 31.700 -0.678 0.000 1.281 256 F N -5.619 114.326 119.950 -0.007 0.000 2.871 256 F HA -0.205 4.325 4.527 0.005 0.000 0.326 256 F C 0.643 176.437 175.800 -0.009 0.000 0.675 256 F CA 0.789 58.784 58.000 -0.009 0.000 1.188 256 F CB -2.561 36.434 39.000 -0.008 0.000 1.567 256 F HN 0.225 nan 8.300 nan 0.000 0.325 257 K N 1.122 121.587 120.400 0.109 0.000 2.090 257 K HA 0.639 4.962 4.320 0.006 0.000 0.250 257 K C 0.304 176.930 176.600 0.044 0.000 1.004 257 K CA -0.262 56.065 56.287 0.066 0.000 0.919 257 K CB 0.830 33.353 32.500 0.037 0.000 1.045 257 K HN 0.465 nan 8.250 nan 0.000 0.471 258 Q N -0.523 119.295 119.800 0.029 0.000 2.590 258 Q HA 0.833 5.177 4.340 0.006 0.000 0.295 258 Q C -1.727 174.274 176.000 0.002 0.000 0.973 258 Q CA -1.410 54.399 55.803 0.009 0.000 0.768 258 Q CB 1.848 30.585 28.738 -0.001 0.000 1.479 258 Q HN 0.465 nan 8.270 nan 0.000 0.419 259 A N 0.675 123.484 122.820 -0.019 0.000 2.572 259 A HA 0.706 5.029 4.320 0.006 0.000 0.295 259 A C -1.550 175.949 177.584 -0.143 0.000 1.072 259 A CA -0.686 51.341 52.037 -0.017 0.000 0.691 259 A CB 2.033 21.080 19.000 0.078 0.000 1.291 259 A HN 0.702 nan 8.150 nan 0.000 0.404 260 E N 0.068 120.183 120.200 -0.142 0.000 2.277 260 E HA 0.777 5.130 4.350 0.006 0.000 0.266 260 E C -1.503 174.988 176.600 -0.183 0.000 0.901 260 E CA -0.526 55.693 56.400 -0.301 0.000 0.782 260 E CB 2.436 32.040 29.700 -0.161 0.000 1.228 260 E HN 0.696 nan 8.360 nan 0.000 0.424 261 F N -1.788 118.141 119.950 -0.035 0.000 2.744 261 F HA 0.380 4.911 4.527 0.006 0.000 0.311 261 F C -1.484 174.289 175.800 -0.044 0.000 1.144 261 F CA -1.466 56.508 58.000 -0.043 0.000 0.938 261 F CB 0.438 39.406 39.000 -0.053 0.000 1.292 261 F HN 0.110 nan 8.300 nan 0.000 0.444 262 D N 1.895 122.464 120.400 0.282 0.000 2.264 262 D HA 0.572 5.216 4.640 0.006 0.000 0.249 262 D C -0.229 176.190 176.300 0.199 0.000 1.070 262 D CA 0.167 54.263 54.000 0.159 0.000 0.912 262 D CB 1.876 42.712 40.800 0.060 0.000 1.193 262 D HN 0.613 nan 8.370 nan 0.000 0.427 263 I N 2.427 123.059 120.570 0.104 0.000 2.563 263 I HA 0.056 4.229 4.170 0.006 0.000 0.276 263 I C -0.688 175.404 176.117 -0.040 0.000 1.074 263 I CA -0.846 60.502 61.300 0.080 0.000 1.124 263 I CB 0.954 39.039 38.000 0.142 0.000 1.225 263 I HN -0.011 nan 8.210 nan 0.000 0.482 264 L N 5.168 126.389 121.223 -0.004 0.000 2.490 264 L HA 0.055 4.398 4.340 0.006 0.000 0.274 264 L C -0.027 176.884 176.870 0.068 0.000 1.201 264 L CA 0.132 54.968 54.840 -0.006 0.000 0.869 264 L CB -0.794 41.296 42.059 0.050 0.000 1.123 264 L HN 0.371 nan 8.230 nan 0.000 0.484 265 Y N 2.382 122.745 120.300 0.105 0.000 2.754 265 Y HA 0.301 4.854 4.550 0.005 0.000 0.349 265 Y C 1.504 177.487 175.900 0.138 0.000 1.179 265 Y CA 1.273 59.432 58.100 0.098 0.000 1.538 265 Y CB -0.142 38.346 38.460 0.046 0.000 1.200 265 Y HN 0.888 nan 8.280 nan 0.000 0.522 266 G N 2.257 111.309 108.800 0.420 0.000 2.241 266 G HA2 -0.292 3.672 3.960 0.006 0.000 0.244 266 G HA3 -0.292 3.672 3.960 0.006 0.000 0.244 266 G C 1.355 176.433 174.900 0.296 0.000 0.998 266 G CA 0.325 45.675 45.100 0.418 0.000 0.621 266 G HN 0.526 nan 8.290 nan 0.000 0.519 267 K N 0.645 121.167 120.400 0.204 0.000 2.335 267 K HA 0.439 4.762 4.320 0.006 0.000 0.195 267 K C 1.518 178.112 176.600 -0.011 0.000 1.058 267 K CA 0.938 57.259 56.287 0.057 0.000 0.988 267 K CB 0.908 33.442 32.500 0.056 0.000 0.880 267 K HN 1.577 nan 8.250 nan 0.000 0.513 268 G N 2.103 110.949 108.800 0.077 0.000 2.568 268 G HA2 -0.251 3.712 3.960 0.006 0.000 0.222 268 G HA3 -0.251 3.712 3.960 0.006 0.000 0.222 268 G C -0.350 174.610 174.900 0.099 0.000 1.321 268 G CA -0.656 44.489 45.100 0.075 0.000 0.893 268 G HN 0.124 nan 8.290 nan 0.000 0.569 269 I N 1.226 121.867 120.570 0.119 0.000 2.662 269 I HA 0.233 4.407 4.170 0.006 0.000 0.285 269 I C 1.248 177.290 176.117 -0.125 0.000 1.161 269 I CA 0.637 61.864 61.300 -0.122 0.000 1.415 269 I CB 1.135 38.840 38.000 -0.492 0.000 1.385 269 I HN 0.458 nan 8.210 nan 0.000 0.552 270 S N 6.032 121.680 115.700 -0.086 0.000 2.494 270 S HA 0.210 4.683 4.470 0.006 0.000 0.312 270 S C 1.510 176.040 174.600 -0.115 0.000 1.121 270 S CA -0.222 57.935 58.200 -0.073 0.000 1.068 270 S CB 0.223 63.402 63.200 -0.035 0.000 1.141 270 S HN 0.741 nan 8.310 nan 0.000 0.527 271 R N 3.785 124.199 120.500 -0.144 0.000 2.159 271 R HA -0.120 4.223 4.340 0.006 0.000 0.237 271 R C 1.651 177.884 176.300 -0.111 0.000 1.131 271 R CA 2.291 58.297 56.100 -0.156 0.000 0.982 271 R CB -1.278 28.933 30.300 -0.149 0.000 0.868 271 R HN 0.725 nan 8.270 nan 0.000 0.453 272 E N -0.258 119.887 120.200 -0.091 0.000 2.028 272 E HA -0.003 4.351 4.350 0.006 0.000 0.191 272 E C 2.436 178.989 176.600 -0.078 0.000 0.988 272 E CA 1.368 57.720 56.400 -0.079 0.000 0.799 272 E CB -0.663 28.999 29.700 -0.065 0.000 0.755 272 E HN 0.582 nan 8.360 nan 0.000 0.447 273 G N -0.089 108.671 108.800 -0.066 0.000 2.448 273 G HA2 -0.275 3.688 3.960 0.006 0.000 0.219 273 G HA3 -0.275 3.688 3.960 0.006 0.000 0.219 273 G C 1.753 176.622 174.900 -0.052 0.000 1.127 273 G CA 1.086 46.151 45.100 -0.058 0.000 0.766 273 G HN 0.299 nan 8.290 nan 0.000 0.552 274 S N -0.486 115.182 115.700 -0.052 0.000 2.377 274 S HA 0.006 4.480 4.470 0.006 0.000 0.223 274 S C 2.324 176.893 174.600 -0.053 0.000 1.030 274 S CA 0.463 58.642 58.200 -0.035 0.000 0.970 274 S CB -0.187 62.975 63.200 -0.063 0.000 0.830 274 S HN 0.136 nan 8.310 nan 0.000 0.473 275 L N 1.871 123.048 121.223 -0.076 0.000 2.043 275 L HA -0.061 4.283 4.340 0.006 0.000 0.212 275 L C 2.056 178.869 176.870 -0.094 0.000 1.075 275 L CA 1.632 56.421 54.840 -0.085 0.000 0.752 275 L CB -0.947 41.053 42.059 -0.099 0.000 0.891 275 L HN 0.391 nan 8.230 nan 0.000 0.432 276 I N -1.059 119.438 120.570 -0.121 0.000 2.133 276 I HA -0.272 3.901 4.170 0.006 0.000 0.238 276 I C 2.154 178.202 176.117 -0.115 0.000 1.074 276 I CA 1.183 62.382 61.300 -0.168 0.000 1.342 276 I CB -0.542 37.269 38.000 -0.316 0.000 1.053 276 I HN 0.212 nan 8.210 nan 0.000 0.404 277 D N 0.690 121.034 120.400 -0.093 0.000 2.133 277 D HA -0.210 4.433 4.640 0.006 0.000 0.192 277 D C 2.207 178.504 176.300 -0.004 0.000 1.001 277 D CA 1.540 55.520 54.000 -0.033 0.000 0.844 277 D CB -0.198 40.593 40.800 -0.014 0.000 0.944 277 D HN 0.208 nan 8.370 nan 0.000 0.447 278 M N 0.115 119.708 119.600 -0.012 0.000 2.200 278 M HA -0.004 4.479 4.480 0.006 0.000 0.265 278 M C 2.404 178.709 176.300 0.009 0.000 1.066 278 M CA 0.952 56.252 55.300 0.001 0.000 1.127 278 M CB -1.412 31.183 32.600 -0.007 0.000 1.379 278 M HN 0.009 nan 8.290 nan 0.000 0.420 279 G N 0.157 108.952 108.800 -0.008 0.000 2.450 279 G HA2 -0.106 3.858 3.960 0.006 0.000 0.220 279 G HA3 -0.106 3.858 3.960 0.006 0.000 0.220 279 G C 1.509 176.446 174.900 0.063 0.000 1.130 279 G CA 1.501 46.609 45.100 0.013 0.000 0.760 279 G HN 0.461 nan 8.290 nan 0.000 0.557 280 V N -2.229 117.724 119.914 0.065 0.000 2.725 280 V HA 0.112 4.236 4.120 0.006 0.000 0.247 280 V C 1.696 177.838 176.094 0.080 0.000 1.058 280 V CA 1.430 63.793 62.300 0.105 0.000 1.080 280 V CB -0.221 31.695 31.823 0.155 0.000 0.713 280 V HN 0.091 nan 8.190 nan 0.000 0.465 281 D N 0.497 120.932 120.400 0.058 0.000 2.352 281 D HA 0.035 4.679 4.640 0.006 0.000 0.232 281 D C 1.205 177.530 176.300 0.043 0.000 1.055 281 D CA 0.602 54.630 54.000 0.047 0.000 0.891 281 D CB 0.288 41.110 40.800 0.036 0.000 0.897 281 D HN 0.538 nan 8.370 nan 0.000 0.529 282 Q N -1.222 118.607 119.800 0.049 0.000 2.057 282 Q HA 0.205 4.549 4.340 0.006 0.000 0.216 282 Q C 1.165 177.200 176.000 0.058 0.000 0.788 282 Q CA 0.023 55.854 55.803 0.047 0.000 1.053 282 Q CB 1.438 30.200 28.738 0.040 0.000 1.210 282 Q HN 0.219 nan 8.270 nan 0.000 0.455 283 G N 1.326 110.166 108.800 0.067 0.000 2.220 283 G HA2 -0.328 3.635 3.960 0.006 0.000 0.269 283 G HA3 -0.328 3.635 3.960 0.006 0.000 0.269 283 G C 0.960 175.919 174.900 0.098 0.000 0.977 283 G CA 0.803 45.947 45.100 0.073 0.000 0.634 283 G HN 0.394 nan 8.290 nan 0.000 0.539 284 L N -0.428 120.871 121.223 0.127 0.000 2.313 284 L HA 0.341 4.685 4.340 0.006 0.000 0.214 284 L C 1.281 178.344 176.870 0.322 0.000 1.119 284 L CA 0.754 55.722 54.840 0.213 0.000 0.809 284 L CB -0.114 42.079 42.059 0.223 0.000 0.933 284 L HN 0.276 nan 8.230 nan 0.000 0.449 285 I N -0.010 120.699 120.570 0.233 0.000 2.498 285 I HA 0.404 4.577 4.170 0.006 0.000 0.290 285 I C 0.293 176.537 176.117 0.211 0.000 1.032 285 I CA -0.370 61.088 61.300 0.263 0.000 1.073 285 I CB 1.773 39.893 38.000 0.200 0.000 1.251 285 I HN -0.061 nan 8.210 nan 0.000 0.426 286 R N 3.604 124.225 120.500 0.202 0.000 2.532 286 R HA 0.870 5.214 4.340 0.006 0.000 0.295 286 R C -0.358 176.049 176.300 0.177 0.000 0.968 286 R CA -0.750 55.441 56.100 0.151 0.000 0.916 286 R CB 1.056 31.407 30.300 0.084 0.000 1.124 286 R HN 0.675 nan 8.270 nan 0.000 0.463 287 K N 1.156 121.623 120.400 0.111 0.000 2.478 287 K HA 0.467 4.790 4.320 0.006 0.000 0.236 287 K C -0.019 176.546 176.600 -0.059 0.000 1.021 287 K CA -0.194 56.067 56.287 -0.044 0.000 1.010 287 K CB 0.616 33.061 32.500 -0.091 0.000 1.331 287 K HN 0.649 nan 8.250 nan 0.000 0.470 288 S N 1.729 117.417 115.700 -0.021 0.000 3.227 288 S HA 0.374 4.848 4.470 0.006 0.000 0.249 288 S C 0.933 175.541 174.600 0.015 0.000 1.322 288 S CA 0.356 58.560 58.200 0.007 0.000 1.253 288 S CB -0.993 62.218 63.200 0.018 0.000 1.076 288 S HN 1.732 nan 8.310 nan 0.000 0.471 289 G N 0.766 109.531 108.800 -0.059 0.000 2.883 289 G HA2 0.114 4.078 3.960 0.006 0.000 0.219 289 G HA3 0.114 4.078 3.960 0.006 0.000 0.219 289 G C 0.688 175.531 174.900 -0.096 0.000 0.908 289 G CA -0.290 44.769 45.100 -0.069 0.000 0.978 289 G HN 1.365 nan 8.290 nan 0.000 0.365 290 A N 0.708 123.378 122.820 -0.249 0.000 2.097 290 A HA -0.225 4.099 4.320 0.006 0.000 0.229 290 A C 1.072 178.366 177.584 -0.483 0.000 0.571 290 A CA 1.956 53.785 52.037 -0.348 0.000 1.156 290 A CB -1.828 16.987 19.000 -0.310 0.000 1.413 290 A HN 2.016 nan 8.150 nan 0.000 0.705 291 W N -0.807 120.308 121.300 -0.309 0.000 2.251 291 W HA 0.602 5.266 4.660 0.006 0.000 0.329 291 W C 0.006 176.296 176.519 -0.381 0.000 1.234 291 W CA -0.007 57.195 57.345 -0.238 0.000 1.228 291 W CB 0.271 29.659 29.460 -0.120 0.000 1.135 291 W HN 0.256 nan 8.180 nan 0.000 0.576 292 F N 1.876 121.988 119.950 0.271 0.000 2.445 292 F HA 0.313 4.843 4.527 0.006 0.000 0.348 292 F C 0.554 176.436 175.800 0.136 0.000 1.125 292 F CA -1.043 57.050 58.000 0.154 0.000 0.983 292 F CB 1.236 40.296 39.000 0.100 0.000 1.198 292 F HN 0.067 nan 8.300 nan 0.000 0.436 293 T N 2.257 116.981 114.554 0.283 0.000 2.929 293 T HA 0.599 4.953 4.350 0.006 0.000 0.284 293 T C -1.698 173.144 174.700 0.238 0.000 1.014 293 T CA -0.402 61.806 62.100 0.178 0.000 1.051 293 T CB 1.337 70.245 68.868 0.065 0.000 1.028 293 T HN 0.455 nan 8.240 nan 0.000 0.485 294 Y N 2.092 122.418 120.300 0.044 0.000 2.330 294 Y HA 0.356 4.909 4.550 0.006 0.000 0.324 294 Y C -0.333 175.582 175.900 0.026 0.000 1.093 294 Y CA -0.934 57.193 58.100 0.045 0.000 1.103 294 Y CB 1.053 39.549 38.460 0.060 0.000 1.183 294 Y HN 0.875 nan 8.280 nan 0.000 0.433 295 E N 4.420 124.188 120.200 -0.720 0.000 2.202 295 E HA -0.262 4.092 4.350 0.006 0.000 0.214 295 E C 1.206 177.643 176.600 -0.272 0.000 1.303 295 E CA 1.742 57.807 56.400 -0.557 0.000 0.714 295 E CB -1.363 27.860 29.700 -0.795 0.000 1.130 295 E HN 1.310 nan 8.360 nan 0.000 0.356 296 G N -0.093 108.606 108.800 -0.169 0.000 3.206 296 G HA2 -0.409 3.554 3.960 0.006 0.000 0.217 296 G HA3 -0.409 3.554 3.960 0.006 0.000 0.217 296 G C 0.307 175.153 174.900 -0.091 0.000 1.350 296 G CA 0.296 45.329 45.100 -0.111 0.000 0.836 296 G HN 0.422 nan 8.290 nan 0.000 0.548 297 E N 2.501 122.656 120.200 -0.073 0.000 2.529 297 E HA 0.357 4.710 4.350 0.006 0.000 0.259 297 E C 1.045 177.613 176.600 -0.054 0.000 0.966 297 E CA 0.489 56.863 56.400 -0.044 0.000 0.937 297 E CB 0.185 29.897 29.700 0.020 0.000 0.923 297 E HN 0.695 nan 8.360 nan 0.000 0.468 298 Q N 3.270 123.009 119.800 -0.103 0.000 2.286 298 Q HA 0.103 4.447 4.340 0.006 0.000 0.257 298 Q C -0.125 175.770 176.000 -0.175 0.000 0.941 298 Q CA -0.579 55.167 55.803 -0.094 0.000 0.912 298 Q CB 1.050 29.680 28.738 -0.179 0.000 1.192 298 Q HN 0.465 nan 8.270 nan 0.000 0.410 299 L N 2.403 123.552 121.223 -0.124 0.000 2.130 299 L HA 0.448 4.792 4.340 0.006 0.000 0.200 299 L C 0.951 177.647 176.870 -0.290 0.000 1.075 299 L CA 1.866 56.436 54.840 -0.450 0.000 0.768 299 L CB -0.480 41.518 42.059 -0.101 0.000 0.933 299 L HN 1.014 nan 8.230 nan 0.000 0.451 300 G N -1.669 107.211 108.800 0.133 0.000 2.322 300 G HA2 0.280 4.243 3.960 0.006 0.000 0.295 300 G HA3 0.280 4.243 3.960 0.006 0.000 0.295 300 G C -1.545 173.453 174.900 0.162 0.000 1.369 300 G CA -0.651 44.557 45.100 0.181 0.000 0.821 300 G HN -0.120 nan 8.290 nan 0.000 0.536 301 Q N -0.027 119.692 119.800 -0.135 0.000 2.462 301 Q HA 0.546 4.890 4.340 0.006 0.000 0.247 301 Q C -0.016 175.901 176.000 -0.137 0.000 1.044 301 Q CA 0.332 55.892 55.803 -0.406 0.000 0.803 301 Q CB 0.862 29.027 28.738 -0.956 0.000 1.190 301 Q HN 2.164 nan 8.270 nan 0.000 0.507 302 G N 2.961 111.802 108.800 0.067 0.000 3.363 302 G HA2 -0.181 3.782 3.960 0.006 0.000 0.685 302 G HA3 -0.181 3.782 3.960 0.006 0.000 0.685 302 G C 0.008 175.074 174.900 0.276 0.000 1.199 302 G CA -0.198 44.993 45.100 0.151 0.000 0.946 302 G HN 0.663 nan 8.290 nan 0.000 0.558 303 K N 0.620 121.236 120.400 0.360 0.000 2.127 303 K HA -0.273 4.051 4.320 0.006 0.000 0.212 303 K C 2.019 178.613 176.600 -0.010 0.000 1.050 303 K CA 2.571 58.878 56.287 0.033 0.000 0.929 303 K CB -0.028 32.484 32.500 0.020 0.000 0.715 303 K HN 0.451 nan 8.250 nan 0.000 0.457 304 E N 0.495 120.718 120.200 0.039 0.000 2.152 304 E HA -0.094 4.259 4.350 0.006 0.000 0.192 304 E C 1.604 178.230 176.600 0.043 0.000 0.983 304 E CA 0.848 57.264 56.400 0.027 0.000 0.818 304 E CB -0.144 29.575 29.700 0.031 0.000 0.758 304 E HN 0.308 nan 8.360 nan 0.000 0.467 305 N N -0.499 118.239 118.700 0.063 0.000 2.331 305 N HA -0.051 4.692 4.740 0.006 0.000 0.180 305 N C 1.333 176.922 175.510 0.132 0.000 1.019 305 N CA 1.056 54.155 53.050 0.082 0.000 0.881 305 N CB 0.113 38.634 38.487 0.057 0.000 0.972 305 N HN 0.218 nan 8.380 nan 0.000 0.435 306 A N 0.976 123.864 122.820 0.113 0.000 1.935 306 A HA 0.024 4.347 4.320 0.006 0.000 0.214 306 A C 2.462 180.115 177.584 0.116 0.000 1.178 306 A CA 1.428 53.545 52.037 0.133 0.000 0.640 306 A CB -0.627 18.368 19.000 -0.008 0.000 0.825 306 A HN 0.379 nan 8.150 nan 0.000 0.447 307 R N -0.519 119.995 120.500 0.023 0.000 2.080 307 R HA -0.221 4.122 4.340 0.006 0.000 0.236 307 R C 2.248 178.564 176.300 0.025 0.000 1.137 307 R CA 2.704 58.803 56.100 -0.002 0.000 0.943 307 R CB -2.426 27.862 30.300 -0.019 0.000 0.846 307 R HN 0.886 nan 8.270 nan 0.000 0.431 308 N N 0.283 119.013 118.700 0.050 0.000 2.036 308 N HA -0.185 4.559 4.740 0.006 0.000 0.195 308 N C 1.907 177.445 175.510 0.048 0.000 1.037 308 N CA 1.838 54.915 53.050 0.046 0.000 0.855 308 N CB -0.658 37.868 38.487 0.065 0.000 1.033 308 N HN 0.681 nan 8.380 nan 0.000 0.423 309 F N 0.865 120.822 119.950 0.010 0.000 2.091 309 F HA -0.072 4.458 4.527 0.005 0.000 0.299 309 F C 2.221 178.023 175.800 0.004 0.000 1.103 309 F CA 1.482 59.495 58.000 0.022 0.000 1.228 309 F CB -0.263 38.767 39.000 0.049 0.000 0.984 309 F HN 0.256 nan 8.300 nan 0.000 0.477 310 L N -0.532 120.628 121.223 -0.105 0.000 2.017 310 L HA -0.199 4.144 4.340 0.006 0.000 0.208 310 L C 2.656 179.384 176.870 -0.236 0.000 1.073 310 L CA 1.397 56.114 54.840 -0.206 0.000 0.745 310 L CB -0.989 41.049 42.059 -0.035 0.000 0.894 310 L HN 0.196 nan 8.230 nan 0.000 0.432 311 V N 0.995 120.821 119.914 -0.147 0.000 2.332 311 V HA -0.298 3.825 4.120 0.006 0.000 0.248 311 V C 2.408 178.415 176.094 -0.146 0.000 1.055 311 V CA 2.455 64.682 62.300 -0.121 0.000 1.038 311 V CB -0.427 31.352 31.823 -0.074 0.000 0.651 311 V HN 0.740 nan 8.190 nan 0.000 0.450 312 E N -0.724 119.368 120.200 -0.181 0.000 2.427 312 E HA -0.090 4.263 4.350 0.006 0.000 0.196 312 E C 0.613 177.073 176.600 -0.234 0.000 1.028 312 E CA 0.850 57.147 56.400 -0.170 0.000 0.864 312 E CB -0.242 29.380 29.700 -0.130 0.000 0.813 312 E HN 0.606 nan 8.360 nan 0.000 0.514 313 N N 0.683 119.165 118.700 -0.362 0.000 2.660 313 N HA 0.223 4.966 4.740 0.006 0.000 0.316 313 N C 0.275 175.645 175.510 -0.233 0.000 1.774 313 N CA 0.406 53.240 53.050 -0.359 0.000 0.946 313 N CB 1.374 39.450 38.487 -0.685 0.000 1.322 313 N HN 0.208 nan 8.380 nan 0.000 0.492 314 A N 1.352 124.078 122.820 -0.157 0.000 1.927 314 A HA -0.274 4.049 4.320 0.006 0.000 0.220 314 A C 1.982 179.518 177.584 -0.080 0.000 1.185 314 A CA 2.104 54.075 52.037 -0.109 0.000 0.639 314 A CB -0.319 18.631 19.000 -0.083 0.000 0.820 314 A HN 0.543 nan 8.150 nan 0.000 0.451 315 D N -0.087 120.274 120.400 -0.064 0.000 2.133 315 D HA -0.179 4.464 4.640 0.006 0.000 0.192 315 D C 1.828 178.118 176.300 -0.017 0.000 1.001 315 D CA 1.929 55.910 54.000 -0.032 0.000 0.844 315 D CB -1.089 39.701 40.800 -0.017 0.000 0.944 315 D HN 0.358 nan 8.370 nan 0.000 0.447 316 V N 0.435 120.338 119.914 -0.018 0.000 2.788 316 V HA 0.090 4.213 4.120 0.006 0.000 0.251 316 V C 2.563 178.630 176.094 -0.045 0.000 1.068 316 V CA 1.462 63.773 62.300 0.020 0.000 1.090 316 V CB -0.382 31.505 31.823 0.107 0.000 0.710 316 V HN 0.365 nan 8.190 nan 0.000 0.467 317 A N 1.242 124.016 122.820 -0.078 0.000 1.883 317 A HA -0.270 4.053 4.320 0.006 0.000 0.217 317 A C 1.694 179.223 177.584 -0.093 0.000 1.186 317 A CA 2.300 54.278 52.037 -0.098 0.000 0.624 317 A CB -0.864 18.072 19.000 -0.106 0.000 0.822 317 A HN 0.780 nan 8.150 nan 0.000 0.444 318 D N -0.806 119.553 120.400 -0.069 0.000 2.363 318 D HA -0.006 4.638 4.640 0.006 0.000 0.226 318 D C 1.496 177.769 176.300 -0.044 0.000 1.020 318 D CA 0.803 54.769 54.000 -0.056 0.000 0.892 318 D CB -0.130 40.644 40.800 -0.043 0.000 0.900 318 D HN 0.730 nan 8.370 nan 0.000 0.531 319 E N 0.411 120.584 120.200 -0.044 0.000 2.028 319 E HA -0.155 4.199 4.350 0.006 0.000 0.190 319 E C 1.604 178.176 176.600 -0.046 0.000 0.984 319 E CA 0.668 57.062 56.400 -0.011 0.000 0.800 319 E CB 0.014 29.735 29.700 0.036 0.000 0.758 319 E HN 0.185 nan 8.360 nan 0.000 0.448 320 I N 1.782 122.255 120.570 -0.162 0.000 2.113 320 I HA -0.275 3.898 4.170 0.006 0.000 0.238 320 I C 2.542 178.604 176.117 -0.091 0.000 1.070 320 I CA 1.606 62.784 61.300 -0.203 0.000 1.332 320 I CB -0.476 37.336 38.000 -0.314 0.000 1.044 320 I HN 0.234 nan 8.210 nan 0.000 0.402 321 E N 0.915 121.063 120.200 -0.086 0.000 2.147 321 E HA -0.355 3.999 4.350 0.006 0.000 0.199 321 E C 2.380 178.960 176.600 -0.034 0.000 1.005 321 E CA 2.186 58.550 56.400 -0.059 0.000 0.810 321 E CB -0.005 29.657 29.700 -0.062 0.000 0.736 321 E HN 0.504 nan 8.360 nan 0.000 0.460 322 K N 1.422 121.807 120.400 -0.025 0.000 2.001 322 K HA -0.117 4.207 4.320 0.006 0.000 0.208 322 K C 1.952 178.557 176.600 0.009 0.000 1.048 322 K CA 1.592 57.876 56.287 -0.005 0.000 0.932 322 K CB -0.658 31.844 32.500 0.003 0.000 0.715 322 K HN 0.075 nan 8.250 nan 0.000 0.437 323 K N -0.274 120.140 120.400 0.023 0.000 2.360 323 K HA 0.062 4.386 4.320 0.006 0.000 0.201 323 K C 2.000 178.621 176.600 0.035 0.000 1.046 323 K CA 1.234 57.547 56.287 0.044 0.000 0.945 323 K CB -0.230 32.325 32.500 0.092 0.000 0.750 323 K HN 0.565 nan 8.250 nan 0.000 0.464 324 I N -0.272 120.308 120.570 0.017 0.000 3.228 324 I HA -0.123 4.050 4.170 0.006 0.000 0.279 324 I C 2.207 178.329 176.117 0.008 0.000 1.221 324 I CA 0.681 61.989 61.300 0.014 0.000 1.458 324 I CB 0.014 38.015 38.000 0.003 0.000 1.105 324 I HN -0.082 nan 8.210 nan 0.000 0.445 325 K N 0.921 121.323 120.400 0.003 0.000 2.001 325 K HA -0.149 4.174 4.320 0.006 0.000 0.208 325 K C 1.820 178.425 176.600 0.007 0.000 1.048 325 K CA 1.785 58.073 56.287 0.001 0.000 0.932 325 K CB -1.208 31.290 32.500 -0.004 0.000 0.715 325 K HN 0.593 nan 8.250 nan 0.000 0.437 326 E N -0.065 120.142 120.200 0.011 0.000 2.097 326 E HA -0.166 4.188 4.350 0.006 0.000 0.196 326 E C 2.422 179.032 176.600 0.015 0.000 1.000 326 E CA 1.811 58.219 56.400 0.014 0.000 0.804 326 E CB -0.191 29.520 29.700 0.019 0.000 0.740 326 E HN 0.595 nan 8.360 nan 0.000 0.454 327 K N 0.507 120.918 120.400 0.018 0.000 2.569 327 K HA 0.129 4.452 4.320 0.006 0.000 0.193 327 K C 1.265 177.875 176.600 0.016 0.000 1.026 327 K CA 0.552 56.850 56.287 0.019 0.000 1.093 327 K CB -0.167 32.348 32.500 0.025 0.000 0.849 327 K HN 0.097 nan 8.250 nan 0.000 0.509 328 L N -3.439 117.791 121.223 0.012 0.000 2.024 328 L HA 0.313 4.657 4.340 0.006 0.000 0.137 328 L C 1.353 178.227 176.870 0.008 0.000 1.357 328 L CA -0.037 54.809 54.840 0.011 0.000 1.059 328 L CB 0.444 42.509 42.059 0.010 0.000 2.165 328 L HN 0.338 nan 8.230 nan 0.000 0.478 329 G N 0.000 108.803 108.800 0.005 0.000 5.446 329 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 329 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 329 G CA 0.000 45.102 45.100 0.003 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925