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 1q7t_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETPRLLFVHA HPDDESLSNG ATIAHYTSRG AQVHVVTCTL GEEGEVIGDR DATA SEQUENCE WAQLTADHAD QLGGYRIGEL TAALRALGVS APIYLGGAGR WRDSGMAGTD DATA SEQUENCE QRSQRRFVDA DPRQTVGALV AIIRELRPHV VVTYDPNGGY GHPDHVHTHT DATA SEQUENCE VTTAAVAAAG VGXXXXXXPG DPWTVPKFYW TVLGLSALIS GARALVPDDL DATA SEQUENCE RPEWVLPRAD EIAFGYSDDG IDAVVEADEQ ARAAKVAALA AHATQVVVGP DATA SEQUENCE TGRAAALSNN LALPILADEH YVLAGGSAGA RDERGWETDL LAGLGFT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.729 176.600 0.214 0.000 1.382 3 E CA 0.000 56.513 56.400 0.189 0.000 0.976 3 E CB 0.000 29.854 29.700 0.256 0.000 0.812 4 T N 5.093 119.716 114.554 0.115 0.000 2.837 4 T HA 0.444 4.790 4.350 -0.007 0.000 0.285 4 T C -2.430 172.177 174.700 -0.155 0.000 0.984 4 T CA -1.132 60.959 62.100 -0.015 0.000 1.049 4 T CB 1.255 70.116 68.868 -0.013 0.000 0.947 4 T HN 0.293 nan 8.240 nan 0.000 0.472 5 P HA 0.252 nan 4.420 nan 0.000 0.271 5 P C -0.811 176.382 177.300 -0.179 0.000 1.218 5 P CA -0.458 62.155 63.100 -0.811 0.000 0.780 5 P CB 0.845 31.832 31.700 -1.189 0.000 0.901 6 R N 2.139 122.735 120.500 0.159 0.000 2.513 6 R HA 0.633 4.969 4.340 -0.007 0.000 0.301 6 R C -0.766 175.543 176.300 0.016 0.000 0.968 6 R CA -0.882 55.251 56.100 0.054 0.000 0.872 6 R CB 1.235 31.513 30.300 -0.037 0.000 1.177 6 R HN 0.370 nan 8.270 nan 0.000 0.444 7 L N 3.155 124.369 121.223 -0.015 0.000 2.381 7 L HA 0.576 4.912 4.340 -0.007 0.000 0.268 7 L C -1.151 175.733 176.870 0.024 0.000 0.997 7 L CA -0.803 53.998 54.840 -0.064 0.000 0.818 7 L CB 1.865 43.841 42.059 -0.138 0.000 1.310 7 L HN 0.414 nan 8.230 nan 0.000 0.416 8 L N 2.310 123.474 121.223 -0.099 0.000 2.409 8 L HA 0.702 5.038 4.340 -0.007 0.000 0.272 8 L C -1.669 175.101 176.870 -0.167 0.000 0.980 8 L CA 0.007 54.845 54.840 -0.003 0.000 0.826 8 L CB 1.355 43.400 42.059 -0.023 0.000 1.268 8 L HN 0.283 nan 8.230 nan 0.000 0.407 9 F N 4.695 124.650 119.950 0.009 0.000 2.444 9 F HA 0.621 5.145 4.527 -0.006 0.000 0.342 9 F C -0.154 175.574 175.800 -0.120 0.000 1.121 9 F CA -0.803 57.170 58.000 -0.046 0.000 0.997 9 F CB 2.019 41.055 39.000 0.059 0.000 1.130 9 F HN 0.103 nan 8.300 nan 0.000 0.454 10 V N 4.340 124.165 119.914 -0.149 0.000 2.357 10 V HA 0.403 4.519 4.120 -0.007 0.000 0.284 10 V C -0.244 175.594 176.094 -0.427 0.000 1.018 10 V CA -0.612 61.593 62.300 -0.158 0.000 0.841 10 V CB 0.804 32.582 31.823 -0.075 0.000 0.991 10 V HN 0.685 nan 8.190 nan 0.000 0.437 11 H N 2.293 121.360 119.070 -0.006 0.000 2.771 11 H HA 0.627 5.179 4.556 -0.007 0.000 0.367 11 H C 0.722 176.112 175.328 0.103 0.000 1.172 11 H CA -0.045 56.017 56.048 0.024 0.000 1.186 11 H CB 2.542 32.312 29.762 0.015 0.000 1.790 11 H HN 0.565 nan 8.280 nan 0.000 0.556 12 A N 1.305 124.309 122.820 0.307 0.000 1.861 12 A HA 0.037 4.352 4.320 -0.007 0.000 0.212 12 A C 0.112 177.581 177.584 -0.193 0.000 1.199 12 A CA 0.988 52.990 52.037 -0.057 0.000 0.613 12 A CB -0.235 18.622 19.000 -0.239 0.000 0.846 12 A HN 0.756 nan 8.150 nan 0.000 0.446 13 H N -1.972 117.204 119.070 0.176 0.000 2.855 13 H HA 0.488 5.040 4.556 -0.007 0.000 0.363 13 H C -2.862 172.499 175.328 0.056 0.000 1.185 13 H CA -2.661 53.444 56.048 0.096 0.000 1.174 13 H CB 0.908 30.689 29.762 0.031 0.000 1.857 13 H HN 0.007 nan 8.280 nan 0.000 0.565 14 P HA -0.005 nan 4.420 nan 0.000 0.267 14 P C -0.031 177.153 177.300 -0.193 0.000 1.205 14 P CA 0.964 64.110 63.100 0.077 0.000 0.765 14 P CB 0.439 32.253 31.700 0.189 0.000 0.828 15 D N 0.922 121.055 120.400 -0.445 0.000 2.458 15 D HA -0.176 4.460 4.640 -0.007 0.000 0.173 15 D C 0.415 176.516 176.300 -0.332 0.000 0.913 15 D CA 1.056 54.585 54.000 -0.784 0.000 0.996 15 D CB -2.406 37.753 40.800 -1.069 0.000 1.052 15 D HN 0.253 nan 8.370 nan 0.000 0.478 16 D N 0.774 121.039 120.400 -0.225 0.000 2.178 16 D HA -0.132 4.503 4.640 -0.007 0.000 0.202 16 D C 2.089 178.036 176.300 -0.588 0.000 0.974 16 D CA 1.793 55.657 54.000 -0.225 0.000 0.841 16 D CB -0.167 40.609 40.800 -0.039 0.000 0.953 16 D HN 0.770 nan 8.370 nan 0.000 0.478 17 E N 0.890 120.650 120.200 -0.733 0.000 2.106 17 E HA -0.097 4.249 4.350 -0.007 0.000 0.192 17 E C 1.764 178.166 176.600 -0.331 0.000 0.984 17 E CA 0.942 56.893 56.400 -0.749 0.000 0.806 17 E CB -0.383 29.108 29.700 -0.347 0.000 0.750 17 E HN 0.025 nan 8.360 nan 0.000 0.458 18 S N 1.140 116.721 115.700 -0.199 0.000 2.362 18 S HA 0.102 4.568 4.470 -0.007 0.000 0.221 18 S C 2.210 176.766 174.600 -0.073 0.000 1.032 18 S CA 0.690 58.838 58.200 -0.086 0.000 0.973 18 S CB -0.269 62.950 63.200 0.032 0.000 0.849 18 S HN 0.163 nan 8.310 nan 0.000 0.465 19 L N 1.741 122.913 121.223 -0.084 0.000 2.046 19 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 19 L C 2.654 179.514 176.870 -0.017 0.000 1.077 19 L CA 1.584 56.403 54.840 -0.036 0.000 0.747 19 L CB -0.524 41.522 42.059 -0.021 0.000 0.896 19 L HN 0.449 nan 8.230 nan 0.000 0.432 20 S N -2.094 113.586 115.700 -0.035 0.000 2.475 20 S HA 0.078 4.544 4.470 -0.007 0.000 0.224 20 S C 1.256 175.864 174.600 0.014 0.000 1.042 20 S CA 0.029 58.238 58.200 0.014 0.000 0.935 20 S CB 0.123 63.374 63.200 0.084 0.000 0.801 20 S HN 0.375 nan 8.310 nan 0.000 0.509 21 N N 0.723 119.415 118.700 -0.014 0.000 2.240 21 N HA 0.246 4.982 4.740 -0.007 0.000 0.240 21 N C 1.349 176.795 175.510 -0.108 0.000 1.277 21 N CA 0.563 53.615 53.050 0.003 0.000 0.873 21 N CB 0.586 39.103 38.487 0.052 0.000 1.222 21 N HN 0.458 nan 8.380 nan 0.000 0.507 22 G N 1.509 110.255 108.800 -0.090 0.000 2.491 22 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.218 22 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.218 22 G C 1.545 176.409 174.900 -0.060 0.000 1.180 22 G CA 1.337 46.386 45.100 -0.085 0.000 0.774 22 G HN 0.369 nan 8.290 nan 0.000 0.562 23 A N -0.204 122.599 122.820 -0.029 0.000 1.930 23 A HA 0.027 4.343 4.320 -0.007 0.000 0.217 23 A C 2.532 180.122 177.584 0.011 0.000 1.175 23 A CA 2.408 54.438 52.037 -0.013 0.000 0.627 23 A CB -0.818 18.171 19.000 -0.019 0.000 0.815 23 A HN 0.318 nan 8.150 nan 0.000 0.443 24 T N 0.317 114.893 114.554 0.036 0.000 2.777 24 T HA -0.067 4.279 4.350 -0.007 0.000 0.266 24 T C 1.794 176.595 174.700 0.169 0.000 1.040 24 T CA 1.464 63.646 62.100 0.136 0.000 1.141 24 T CB -0.378 68.673 68.868 0.304 0.000 0.868 24 T HN 0.429 nan 8.240 nan 0.000 0.444 25 I N 1.335 121.872 120.570 -0.055 0.000 2.179 25 I HA -0.179 3.987 4.170 -0.007 0.000 0.242 25 I C 2.922 179.038 176.117 -0.001 0.000 1.088 25 I CA 1.195 62.425 61.300 -0.117 0.000 1.357 25 I CB -0.468 37.327 38.000 -0.341 0.000 1.051 25 I HN 0.188 nan 8.210 nan 0.000 0.409 26 A N 0.032 122.840 122.820 -0.021 0.000 1.933 26 A HA -0.296 4.020 4.320 -0.007 0.000 0.218 26 A C 2.160 179.737 177.584 -0.011 0.000 1.175 26 A CA 2.069 54.095 52.037 -0.018 0.000 0.628 26 A CB -0.983 18.005 19.000 -0.020 0.000 0.814 26 A HN 0.578 nan 8.150 nan 0.000 0.444 27 H N -1.820 117.188 119.070 -0.103 0.000 2.290 27 H HA -0.198 4.353 4.556 -0.007 0.000 0.298 27 H C 1.753 176.939 175.328 -0.237 0.000 1.087 27 H CA 2.409 58.336 56.048 -0.202 0.000 1.291 27 H CB -0.433 29.141 29.762 -0.314 0.000 1.369 27 H HN 0.558 nan 8.280 nan 0.000 0.492 28 Y N 0.084 120.322 120.300 -0.104 0.000 2.220 28 Y HA -0.170 4.376 4.550 -0.007 0.000 0.291 28 Y C 3.051 178.868 175.900 -0.138 0.000 1.129 28 Y CA 1.553 59.562 58.100 -0.152 0.000 1.161 28 Y CB -0.329 38.135 38.460 0.007 0.000 0.997 28 Y HN 0.483 nan 8.280 nan 0.000 0.522 29 T N -2.822 111.755 114.554 0.039 0.000 2.867 29 T HA -0.182 4.164 4.350 -0.007 0.000 0.268 29 T C 1.947 176.613 174.700 -0.056 0.000 1.057 29 T CA 1.214 63.304 62.100 -0.017 0.000 1.136 29 T CB -0.738 68.108 68.868 -0.037 0.000 0.874 29 T HN 0.374 nan 8.240 nan 0.000 0.466 30 S N 1.136 116.782 115.700 -0.090 0.000 2.489 30 S HA 0.078 4.543 4.470 -0.007 0.000 0.228 30 S C 1.906 176.435 174.600 -0.118 0.000 0.995 30 S CA -0.215 57.927 58.200 -0.097 0.000 0.934 30 S CB -0.286 62.854 63.200 -0.099 0.000 0.771 30 S HN 0.315 nan 8.310 nan 0.000 0.522 31 R N 0.871 121.275 120.500 -0.160 0.000 2.317 31 R HA 0.302 4.638 4.340 -0.007 0.000 0.208 31 R C 1.581 177.839 176.300 -0.071 0.000 0.914 31 R CA 0.542 56.556 56.100 -0.144 0.000 1.060 31 R CB -0.670 29.490 30.300 -0.233 0.000 1.015 31 R HN 0.647 nan 8.270 nan 0.000 0.498 32 G N 0.171 108.938 108.800 -0.055 0.000 2.175 32 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.244 32 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.244 32 G C 0.330 175.208 174.900 -0.037 0.000 0.982 32 G CA 0.146 45.222 45.100 -0.039 0.000 0.641 32 G HN 0.575 nan 8.290 nan 0.000 0.527 33 A N -0.166 122.640 122.820 -0.024 0.000 2.351 33 A HA 0.676 4.991 4.320 -0.007 0.000 0.257 33 A C 0.519 178.080 177.584 -0.038 0.000 1.087 33 A CA 0.099 52.112 52.037 -0.041 0.000 0.798 33 A CB 0.326 19.320 19.000 -0.010 0.000 1.033 33 A HN 0.530 nan 8.150 nan 0.000 0.488 34 Q N 0.407 120.179 119.800 -0.046 0.000 2.296 34 Q HA 0.499 4.835 4.340 -0.007 0.000 0.257 34 Q C -1.125 174.847 176.000 -0.045 0.000 0.942 34 Q CA -0.346 55.428 55.803 -0.049 0.000 0.939 34 Q CB 1.501 30.248 28.738 0.016 0.000 1.198 34 Q HN 0.420 nan 8.270 nan 0.000 0.429 35 V N 2.855 122.684 119.914 -0.141 0.000 2.588 35 V HA 0.396 4.512 4.120 -0.007 0.000 0.304 35 V C -0.928 175.010 176.094 -0.261 0.000 1.042 35 V CA -0.901 61.368 62.300 -0.052 0.000 0.877 35 V CB 1.603 33.453 31.823 0.045 0.000 0.996 35 V HN 0.761 nan 8.190 nan 0.000 0.425 36 H N 1.606 120.731 119.070 0.092 0.000 2.747 36 H HA 0.805 5.357 4.556 -0.007 0.000 0.371 36 H C -0.925 174.476 175.328 0.122 0.000 1.161 36 H CA -0.660 55.423 56.048 0.060 0.000 1.167 36 H CB 2.271 32.039 29.762 0.011 0.000 1.732 36 H HN 0.440 nan 8.280 nan 0.000 0.544 37 V N 2.872 122.895 119.914 0.182 0.000 2.531 37 V HA 0.316 4.432 4.120 -0.007 0.000 0.301 37 V C -0.639 175.503 176.094 0.080 0.000 1.034 37 V CA -0.754 61.641 62.300 0.158 0.000 0.865 37 V CB 1.915 33.792 31.823 0.090 0.000 0.995 37 V HN 0.477 nan 8.190 nan 0.000 0.424 38 V N 3.804 123.765 119.914 0.079 0.000 2.435 38 V HA 0.537 4.653 4.120 -0.007 0.000 0.290 38 V C 0.188 176.290 176.094 0.013 0.000 1.030 38 V CA -0.209 62.102 62.300 0.017 0.000 0.881 38 V CB 2.156 33.996 31.823 0.028 0.000 0.983 38 V HN 0.955 nan 8.190 nan 0.000 0.445 39 T N 3.610 118.122 114.554 -0.069 0.000 2.792 39 T HA 0.189 4.535 4.350 -0.007 0.000 0.280 39 T C 0.786 175.505 174.700 0.032 0.000 0.990 39 T CA -0.362 61.718 62.100 -0.032 0.000 0.960 39 T CB 1.237 70.000 68.868 -0.176 0.000 0.939 39 T HN 0.765 nan 8.240 nan 0.000 0.439 40 C N 2.540 121.829 119.300 -0.018 0.000 2.446 40 C HA 0.133 4.589 4.460 -0.007 0.000 0.279 40 C C 1.710 176.624 174.990 -0.126 0.000 1.366 40 C CA 0.252 59.152 59.018 -0.197 0.000 1.763 40 C CB -1.011 26.332 27.740 -0.662 0.000 1.929 40 C HN 1.002 nan 8.230 nan 0.000 0.509 41 T N -3.218 111.375 114.554 0.065 0.000 2.841 41 T HA 0.515 4.861 4.350 -0.007 0.000 0.296 41 T C 0.250 175.114 174.700 0.273 0.000 1.166 41 T CA -0.621 61.576 62.100 0.162 0.000 1.007 41 T CB 0.917 69.897 68.868 0.185 0.000 1.253 41 T HN 0.038 nan 8.240 nan 0.000 0.511 42 L N 0.806 122.103 121.223 0.124 0.000 2.492 42 L HA 0.321 4.657 4.340 -0.007 0.000 0.223 42 L C 1.910 178.851 176.870 0.119 0.000 1.132 42 L CA 0.642 55.519 54.840 0.062 0.000 0.850 42 L CB -0.746 41.236 42.059 -0.127 0.000 0.966 42 L HN 1.232 nan 8.230 nan 0.000 0.454 43 G N 0.688 109.562 108.800 0.122 0.000 2.212 43 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.255 43 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.255 43 G C 0.480 175.368 174.900 -0.019 0.000 1.062 43 G CA 0.381 45.483 45.100 0.002 0.000 0.815 43 G HN 0.407 nan 8.290 nan 0.000 0.497 44 E N -0.027 120.178 120.200 0.009 0.000 2.209 44 E HA -0.056 4.290 4.350 -0.007 0.000 0.196 44 E C 2.019 178.621 176.600 0.003 0.000 0.993 44 E CA 1.307 57.714 56.400 0.011 0.000 0.819 44 E CB 0.071 29.783 29.700 0.021 0.000 0.745 44 E HN 0.559 nan 8.360 nan 0.000 0.477 45 E N 0.338 120.528 120.200 -0.017 0.000 2.465 45 E HA 0.114 4.460 4.350 -0.007 0.000 0.191 45 E C 0.782 177.368 176.600 -0.024 0.000 1.053 45 E CA 0.117 56.509 56.400 -0.012 0.000 0.869 45 E CB 0.153 29.856 29.700 0.006 0.000 0.977 45 E HN 0.179 nan 8.360 nan 0.000 0.483 46 G N 1.146 109.919 108.800 -0.045 0.000 2.664 46 G HA2 0.043 3.998 3.960 -0.007 0.000 0.242 46 G HA3 0.043 3.998 3.960 -0.007 0.000 0.242 46 G C 0.120 175.026 174.900 0.011 0.000 1.225 46 G CA -0.354 44.727 45.100 -0.033 0.000 0.849 46 G HN 0.007 nan 8.290 nan 0.000 0.581 47 E N -1.563 118.650 120.200 0.021 0.000 2.280 47 E HA 0.502 4.847 4.350 -0.007 0.000 0.261 47 E C -0.719 175.918 176.600 0.061 0.000 1.088 47 E CA -0.669 55.754 56.400 0.039 0.000 0.915 47 E CB 1.990 31.709 29.700 0.032 0.000 1.141 47 E HN 0.143 nan 8.360 nan 0.000 0.433 48 V N 1.907 121.867 119.914 0.077 0.000 2.656 48 V HA 0.330 4.446 4.120 -0.007 0.000 0.307 48 V C -0.355 175.797 176.094 0.096 0.000 1.051 48 V CA -0.646 61.715 62.300 0.103 0.000 0.893 48 V CB 1.683 33.581 31.823 0.124 0.000 0.999 48 V HN 0.511 nan 8.190 nan 0.000 0.426 49 I N 3.989 124.625 120.570 0.111 0.000 2.365 49 I HA 0.691 4.857 4.170 -0.007 0.000 0.291 49 I C 0.843 177.019 176.117 0.097 0.000 1.004 49 I CA 0.432 61.791 61.300 0.098 0.000 1.311 49 I CB 1.297 39.361 38.000 0.106 0.000 1.401 49 I HN 0.919 nan 8.210 nan 0.000 0.491 50 G N 5.156 113.994 108.800 0.063 0.000 2.746 50 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.685 50 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.685 50 G C -0.134 174.759 174.900 -0.012 0.000 1.350 50 G CA -0.498 44.618 45.100 0.025 0.000 0.837 50 G HN 0.645 nan 8.290 nan 0.000 0.564 51 D N -0.286 120.074 120.400 -0.066 0.000 2.240 51 D HA -0.006 4.629 4.640 -0.007 0.000 0.206 51 D C 2.293 178.476 176.300 -0.195 0.000 0.963 51 D CA 0.633 54.573 54.000 -0.100 0.000 0.863 51 D CB -0.028 40.715 40.800 -0.095 0.000 0.973 51 D HN 0.521 nan 8.370 nan 0.000 0.501 52 R N 0.146 120.446 120.500 -0.334 0.000 2.113 52 R HA -0.178 4.158 4.340 -0.007 0.000 0.244 52 R C 1.049 176.918 176.300 -0.718 0.000 1.142 52 R CA 1.636 57.336 56.100 -0.667 0.000 0.953 52 R CB -0.185 29.492 30.300 -1.038 0.000 0.860 52 R HN 0.247 nan 8.270 nan 0.000 0.438 53 W N -0.895 120.329 121.300 -0.127 0.000 3.123 53 W HA 0.395 5.055 4.660 0.001 0.000 0.383 53 W C 1.657 178.107 176.519 -0.116 0.000 1.102 53 W CA -0.293 56.938 57.345 -0.190 0.000 1.865 53 W CB 0.435 29.694 29.460 -0.336 0.000 1.111 53 W HN 0.174 nan 8.180 nan 0.000 0.621 54 A N 0.695 123.547 122.820 0.054 0.000 1.986 54 A HA -0.269 4.047 4.320 -0.007 0.000 0.220 54 A C 1.846 179.458 177.584 0.047 0.000 1.171 54 A CA 1.444 53.508 52.037 0.045 0.000 0.640 54 A CB -0.391 18.598 19.000 -0.018 0.000 0.811 54 A HN 0.450 nan 8.150 nan 0.000 0.451 55 Q N -0.678 119.111 119.800 -0.019 0.000 2.444 55 Q HA 0.216 4.552 4.340 -0.007 0.000 0.206 55 Q C 1.210 177.274 176.000 0.106 0.000 0.948 55 Q CA 0.044 55.815 55.803 -0.053 0.000 0.946 55 Q CB -0.054 28.612 28.738 -0.120 0.000 1.027 55 Q HN 0.668 nan 8.270 nan 0.000 0.513 56 L N 0.570 121.867 121.223 0.123 0.000 2.509 56 L HA 0.038 4.374 4.340 -0.007 0.000 0.222 56 L C 1.300 178.234 176.870 0.107 0.000 1.123 56 L CA 0.097 54.998 54.840 0.101 0.000 0.856 56 L CB -0.448 41.639 42.059 0.046 0.000 0.985 56 L HN 0.219 nan 8.230 nan 0.000 0.456 57 T N -2.691 111.952 114.554 0.149 0.000 2.795 57 T HA 0.171 4.517 4.350 -0.007 0.000 0.314 57 T C 1.504 176.234 174.700 0.050 0.000 1.069 57 T CA 0.078 62.239 62.100 0.101 0.000 1.071 57 T CB 1.596 70.531 68.868 0.112 0.000 0.988 57 T HN 0.152 nan 8.240 nan 0.000 0.543 58 A N 1.627 124.449 122.820 0.004 0.000 1.948 58 A HA -0.154 4.162 4.320 -0.007 0.000 0.220 58 A C 2.038 179.580 177.584 -0.070 0.000 1.177 58 A CA 1.849 53.874 52.037 -0.020 0.000 0.636 58 A CB -0.954 18.035 19.000 -0.018 0.000 0.815 58 A HN 1.012 nan 8.150 nan 0.000 0.449 59 D N -2.202 118.093 120.400 -0.176 0.000 2.363 59 D HA -0.065 4.571 4.640 -0.007 0.000 0.226 59 D C 0.893 176.943 176.300 -0.417 0.000 1.020 59 D CA 0.661 54.478 54.000 -0.305 0.000 0.892 59 D CB -0.246 40.312 40.800 -0.403 0.000 0.900 59 D HN 0.609 nan 8.370 nan 0.000 0.531 60 H N 0.551 119.629 119.070 0.014 0.000 5.246 60 H HA 0.473 5.026 4.556 -0.005 0.000 0.117 60 H C 1.618 176.956 175.328 0.016 0.000 1.327 60 H CA 0.337 56.394 56.048 0.015 0.000 0.393 60 H CB -0.437 29.336 29.762 0.018 0.000 1.660 60 H HN 0.094 nan 8.280 nan 0.000 0.203 61 A N 0.483 123.414 122.820 0.186 0.000 2.067 61 A HA -0.101 4.214 4.320 -0.007 0.000 0.219 61 A C 0.234 177.859 177.584 0.068 0.000 1.158 61 A CA 1.389 53.485 52.037 0.098 0.000 0.661 61 A CB -0.624 18.426 19.000 0.084 0.000 0.801 61 A HN 0.714 nan 8.150 nan 0.000 0.452 62 D N -1.657 118.784 120.400 0.069 0.000 2.746 62 D HA -0.128 4.508 4.640 -0.007 0.000 0.241 62 D C 0.264 176.585 176.300 0.034 0.000 1.140 62 D CA 0.960 54.984 54.000 0.041 0.000 0.707 62 D CB -0.932 39.883 40.800 0.025 0.000 1.034 62 D HN 0.457 nan 8.370 nan 0.000 0.423 63 Q N -0.154 119.671 119.800 0.041 0.000 2.093 63 Q HA 0.156 4.492 4.340 -0.007 0.000 0.217 63 Q C 1.588 177.610 176.000 0.036 0.000 0.785 63 Q CA -0.349 55.473 55.803 0.032 0.000 1.038 63 Q CB 0.391 29.151 28.738 0.035 0.000 1.190 63 Q HN 0.469 nan 8.270 nan 0.000 0.468 64 L N 0.675 121.922 121.223 0.041 0.000 2.083 64 L HA -0.001 4.335 4.340 -0.007 0.000 0.209 64 L C 1.895 178.807 176.870 0.070 0.000 1.083 64 L CA 2.369 57.243 54.840 0.057 0.000 0.752 64 L CB -0.701 41.390 42.059 0.054 0.000 0.899 64 L HN 0.256 nan 8.230 nan 0.000 0.433 65 G N -1.009 107.811 108.800 0.032 0.000 2.440 65 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.218 65 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.218 65 G C 1.529 176.416 174.900 -0.021 0.000 1.154 65 G CA 0.578 45.682 45.100 0.007 0.000 0.767 65 G HN 0.581 nan 8.290 nan 0.000 0.552 66 G N -0.409 108.379 108.800 -0.021 0.000 2.422 66 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.218 66 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.218 66 G C 1.643 176.525 174.900 -0.030 0.000 1.146 66 G CA 1.086 46.161 45.100 -0.042 0.000 0.769 66 G HN 0.449 nan 8.290 nan 0.000 0.547 67 Y N 1.306 121.531 120.300 -0.125 0.000 2.220 67 Y HA 0.054 4.599 4.550 -0.009 0.000 0.291 67 Y C 2.869 178.684 175.900 -0.141 0.000 1.129 67 Y CA 1.231 59.213 58.100 -0.195 0.000 1.161 67 Y CB -0.035 38.239 38.460 -0.310 0.000 0.997 67 Y HN 0.065 nan 8.280 nan 0.000 0.522 68 R N 0.065 120.548 120.500 -0.028 0.000 2.293 68 R HA -0.095 4.241 4.340 -0.007 0.000 0.219 68 R C 2.049 178.338 176.300 -0.018 0.000 1.091 68 R CA 1.219 57.309 56.100 -0.017 0.000 1.004 68 R CB -0.348 30.017 30.300 0.108 0.000 0.865 68 R HN 0.451 nan 8.270 nan 0.000 0.469 69 I N -0.239 120.305 120.570 -0.044 0.000 2.226 69 I HA -0.187 3.979 4.170 -0.007 0.000 0.245 69 I C 2.463 178.549 176.117 -0.050 0.000 1.100 69 I CA 1.466 62.790 61.300 0.040 0.000 1.374 69 I CB -0.525 37.468 38.000 -0.011 0.000 1.057 69 I HN 0.290 nan 8.210 nan 0.000 0.413 70 G N 0.256 108.929 108.800 -0.211 0.000 2.408 70 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.217 70 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.217 70 G C 1.505 176.256 174.900 -0.249 0.000 1.150 70 G CA 0.385 45.335 45.100 -0.250 0.000 0.776 70 G HN 0.404 nan 8.290 nan 0.000 0.542 71 E N -0.252 119.772 120.200 -0.293 0.000 2.072 71 E HA -0.094 4.251 4.350 -0.007 0.000 0.191 71 E C 2.397 178.815 176.600 -0.305 0.000 0.985 71 E CA 0.737 56.966 56.400 -0.284 0.000 0.801 71 E CB -0.190 29.416 29.700 -0.156 0.000 0.750 71 E HN 0.338 nan 8.360 nan 0.000 0.452 72 L N 1.235 122.420 121.223 -0.064 0.000 2.046 72 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 72 L C 2.234 179.069 176.870 -0.058 0.000 1.077 72 L CA 1.923 56.786 54.840 0.039 0.000 0.747 72 L CB -0.757 41.378 42.059 0.128 0.000 0.896 72 L HN 0.023 nan 8.230 nan 0.000 0.432 73 T N -0.091 114.426 114.554 -0.061 0.000 2.708 73 T HA -0.171 4.174 4.350 -0.007 0.000 0.266 73 T C 1.902 176.548 174.700 -0.090 0.000 1.037 73 T CA 1.449 63.511 62.100 -0.062 0.000 1.146 73 T CB -0.567 68.272 68.868 -0.049 0.000 0.865 73 T HN 0.527 nan 8.240 nan 0.000 0.435 74 A N 1.402 124.145 122.820 -0.128 0.000 1.902 74 A HA 0.167 4.483 4.320 -0.007 0.000 0.217 74 A C 2.645 180.146 177.584 -0.139 0.000 1.181 74 A CA 1.841 53.801 52.037 -0.128 0.000 0.623 74 A CB -1.109 17.802 19.000 -0.148 0.000 0.818 74 A HN 0.507 nan 8.150 nan 0.000 0.443 75 A N -0.236 122.461 122.820 -0.206 0.000 1.902 75 A HA -0.033 4.283 4.320 -0.007 0.000 0.217 75 A C 2.171 179.707 177.584 -0.081 0.000 1.181 75 A CA 1.476 53.410 52.037 -0.172 0.000 0.623 75 A CB -0.613 18.231 19.000 -0.260 0.000 0.818 75 A HN 0.469 nan 8.150 nan 0.000 0.443 76 L N -0.983 120.198 121.223 -0.070 0.000 2.083 76 L HA -0.183 4.153 4.340 -0.007 0.000 0.209 76 L C 2.832 179.663 176.870 -0.065 0.000 1.083 76 L CA 0.991 55.794 54.840 -0.062 0.000 0.752 76 L CB -0.510 41.513 42.059 -0.059 0.000 0.899 76 L HN 0.285 nan 8.230 nan 0.000 0.433 77 R N 0.312 120.774 120.500 -0.065 0.000 2.096 77 R HA -0.110 4.225 4.340 -0.007 0.000 0.235 77 R C 2.287 178.555 176.300 -0.053 0.000 1.127 77 R CA 1.474 57.540 56.100 -0.057 0.000 0.968 77 R CB -1.029 29.239 30.300 -0.053 0.000 0.861 77 R HN 0.354 nan 8.270 nan 0.000 0.440 78 A N 0.988 123.775 122.820 -0.055 0.000 2.019 78 A HA -0.065 4.251 4.320 -0.007 0.000 0.219 78 A C 2.149 179.707 177.584 -0.043 0.000 1.164 78 A CA 1.032 53.041 52.037 -0.045 0.000 0.644 78 A CB -0.382 18.592 19.000 -0.045 0.000 0.805 78 A HN 0.220 nan 8.150 nan 0.000 0.449 79 L N -1.523 119.668 121.223 -0.052 0.000 2.591 79 L HA 0.238 4.574 4.340 -0.007 0.000 0.228 79 L C 1.543 178.377 176.870 -0.060 0.000 1.133 79 L CA 0.477 55.283 54.840 -0.058 0.000 0.880 79 L CB -0.157 41.856 42.059 -0.075 0.000 1.033 79 L HN 0.549 nan 8.230 nan 0.000 0.450 80 G N 0.454 109.219 108.800 -0.059 0.000 2.132 80 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.234 80 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.234 80 G C 0.006 174.858 174.900 -0.080 0.000 0.989 80 G CA -0.071 44.992 45.100 -0.062 0.000 0.676 80 G HN 0.101 nan 8.290 nan 0.000 0.522 81 V N 1.058 120.920 119.914 -0.086 0.000 2.427 81 V HA 0.481 4.597 4.120 -0.007 0.000 0.286 81 V C 1.666 177.708 176.094 -0.087 0.000 1.034 81 V CA 0.465 62.699 62.300 -0.109 0.000 0.893 81 V CB 1.475 33.236 31.823 -0.103 0.000 0.982 81 V HN 0.313 nan 8.190 nan 0.000 0.452 82 S N 3.094 118.738 115.700 -0.093 0.000 2.365 82 S HA -0.014 4.452 4.470 -0.007 0.000 0.221 82 S C 0.685 175.267 174.600 -0.031 0.000 1.037 82 S CA 1.681 59.850 58.200 -0.052 0.000 1.060 82 S CB -0.047 63.133 63.200 -0.035 0.000 0.974 82 S HN 1.118 nan 8.310 nan 0.000 0.427 83 A N 0.574 123.384 122.820 -0.017 0.000 2.606 83 A HA 0.663 4.979 4.320 -0.007 0.000 0.293 83 A C -2.988 174.585 177.584 -0.019 0.000 1.082 83 A CA -1.513 50.517 52.037 -0.011 0.000 0.685 83 A CB 0.635 19.640 19.000 0.008 0.000 1.284 83 A HN 0.159 nan 8.150 nan 0.000 0.408 84 P HA 0.538 nan 4.420 nan 0.000 0.274 84 P C -0.954 176.272 177.300 -0.123 0.000 1.237 84 P CA 0.052 63.066 63.100 -0.142 0.000 0.793 84 P CB 0.765 32.329 31.700 -0.227 0.000 0.977 85 I N 1.729 122.179 120.570 -0.199 0.000 2.468 85 I HA 0.248 4.414 4.170 -0.007 0.000 0.284 85 I C -0.606 175.408 176.117 -0.171 0.000 1.038 85 I CA -0.753 60.491 61.300 -0.093 0.000 1.083 85 I CB 1.180 39.166 38.000 -0.023 0.000 1.223 85 I HN 0.260 nan 8.210 nan 0.000 0.443 86 Y N 5.755 126.071 120.300 0.026 0.000 2.326 86 Y HA 0.314 4.859 4.550 -0.008 0.000 0.337 86 Y C 0.183 176.103 175.900 0.034 0.000 1.023 86 Y CA -0.783 57.332 58.100 0.024 0.000 1.143 86 Y CB 1.502 39.965 38.460 0.006 0.000 1.183 86 Y HN 0.410 nan 8.280 nan 0.000 0.485 87 L N 4.082 125.427 121.223 0.204 0.000 2.628 87 L HA 0.198 4.534 4.340 -0.007 0.000 0.274 87 L C 1.129 178.146 176.870 0.245 0.000 1.209 87 L CA 1.301 56.279 54.840 0.230 0.000 0.930 87 L CB -0.333 41.883 42.059 0.262 0.000 1.183 87 L HN 0.935 nan 8.230 nan 0.000 0.492 88 G N 2.494 111.393 108.800 0.164 0.000 2.162 88 G HA2 0.039 3.994 3.960 -0.007 0.000 0.260 88 G HA3 0.039 3.994 3.960 -0.007 0.000 0.260 88 G C 0.818 175.636 174.900 -0.138 0.000 0.976 88 G CA 0.178 45.250 45.100 -0.047 0.000 0.655 88 G HN 2.108 nan 8.290 nan 0.000 0.533 89 G N -1.423 107.363 108.800 -0.023 0.000 2.784 89 G HA2 0.494 4.450 3.960 -0.007 0.000 0.686 89 G HA3 0.494 4.450 3.960 -0.007 0.000 0.686 89 G C 0.195 175.068 174.900 -0.046 0.000 1.156 89 G CA 0.760 45.842 45.100 -0.031 0.000 0.757 89 G HN 2.201 nan 8.290 nan 0.000 0.642 90 A N 0.676 123.471 122.820 -0.041 0.000 2.545 90 A HA 0.642 4.958 4.320 -0.007 0.000 0.253 90 A C 2.010 179.449 177.584 -0.242 0.000 1.074 90 A CA 2.284 54.177 52.037 -0.239 0.000 0.760 90 A CB -0.258 18.567 19.000 -0.292 0.000 1.005 90 A HN 2.969 nan 8.150 nan 0.000 0.506 91 G N 2.177 110.821 108.800 -0.260 0.000 2.175 91 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.244 91 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.244 91 G C 1.150 175.945 174.900 -0.175 0.000 0.982 91 G CA 0.935 45.925 45.100 -0.183 0.000 0.641 91 G HN 1.021 nan 8.290 nan 0.000 0.527 92 R N -0.321 120.024 120.500 -0.257 0.000 2.097 92 R HA -0.026 4.310 4.340 -0.007 0.000 0.236 92 R C 0.588 176.569 176.300 -0.532 0.000 1.135 92 R CA 1.991 57.778 56.100 -0.522 0.000 0.934 92 R CB -0.132 29.661 30.300 -0.844 0.000 0.846 92 R HN 0.440 nan 8.270 nan 0.000 0.431 93 W N 1.161 122.501 121.300 0.067 0.000 2.600 93 W HA 0.427 5.083 4.660 -0.007 0.000 0.325 93 W C -0.096 176.477 176.519 0.091 0.000 1.034 93 W CA -1.114 56.305 57.345 0.123 0.000 1.226 93 W CB 0.701 30.318 29.460 0.262 0.000 1.379 93 W HN 0.104 nan 8.180 nan 0.000 0.466 94 R N 2.357 123.045 120.500 0.314 0.000 2.490 94 R HA 0.056 4.392 4.340 -0.007 0.000 0.278 94 R C 0.265 176.710 176.300 0.242 0.000 1.069 94 R CA -0.420 55.803 56.100 0.205 0.000 1.080 94 R CB 0.680 31.064 30.300 0.141 0.000 1.030 94 R HN 0.358 nan 8.270 nan 0.000 0.491 95 D N 1.377 121.892 120.400 0.192 0.000 2.533 95 D HA -0.061 4.574 4.640 -0.007 0.000 0.236 95 D C -0.026 176.398 176.300 0.207 0.000 1.137 95 D CA 0.684 54.816 54.000 0.219 0.000 0.867 95 D CB 1.019 41.863 40.800 0.073 0.000 1.170 95 D HN 0.464 nan 8.370 nan 0.000 0.474 96 S N 1.901 117.766 115.700 0.274 0.000 2.496 96 S HA 0.316 4.782 4.470 -0.007 0.000 0.224 96 S C 1.034 175.693 174.600 0.098 0.000 0.996 96 S CA 0.253 58.552 58.200 0.166 0.000 0.927 96 S CB -0.388 62.894 63.200 0.135 0.000 0.774 96 S HN 0.977 nan 8.310 nan 0.000 0.524 97 G N 1.614 110.505 108.800 0.151 0.000 2.814 97 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.677 97 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.677 97 G C -0.369 174.465 174.900 -0.110 0.000 1.429 97 G CA -0.716 44.423 45.100 0.065 0.000 0.868 97 G HN 0.242 nan 8.290 nan 0.000 0.553 98 M N 0.991 120.526 119.600 -0.107 0.000 2.240 98 M HA 0.481 4.957 4.480 -0.007 0.000 0.333 98 M C 1.266 177.472 176.300 -0.157 0.000 1.110 98 M CA 0.235 55.404 55.300 -0.217 0.000 1.173 98 M CB 0.817 33.376 32.600 -0.068 0.000 1.458 98 M HN 1.370 nan 8.290 nan 0.000 0.458 99 A N 1.566 124.288 122.820 -0.164 0.000 2.531 99 A HA 0.415 4.731 4.320 -0.007 0.000 0.236 99 A C 1.249 178.793 177.584 -0.067 0.000 1.062 99 A CA 0.603 52.576 52.037 -0.106 0.000 0.760 99 A CB -0.623 18.321 19.000 -0.092 0.000 0.995 99 A HN 1.212 nan 8.150 nan 0.000 0.501 100 G N 0.901 109.669 108.800 -0.054 0.000 2.253 100 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.251 100 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.251 100 G C 0.685 175.564 174.900 -0.034 0.000 0.998 100 G CA 1.228 46.305 45.100 -0.039 0.000 0.621 100 G HN 2.150 nan 8.290 nan 0.000 0.524 101 T N -1.097 113.434 114.554 -0.039 0.000 2.868 101 T HA 0.474 4.820 4.350 -0.007 0.000 0.292 101 T C -0.075 174.609 174.700 -0.026 0.000 1.028 101 T CA 0.328 62.410 62.100 -0.031 0.000 1.059 101 T CB 1.954 70.805 68.868 -0.030 0.000 0.991 101 T HN 0.272 nan 8.240 nan 0.000 0.531 102 D N 1.782 122.169 120.400 -0.022 0.000 2.344 102 D HA 0.134 4.770 4.640 -0.007 0.000 0.253 102 D C -0.469 175.822 176.300 -0.014 0.000 1.255 102 D CA -0.131 53.858 54.000 -0.018 0.000 0.894 102 D CB 0.236 41.025 40.800 -0.018 0.000 1.067 102 D HN 0.294 nan 8.370 nan 0.000 0.492 103 Q N 3.724 123.517 119.800 -0.011 0.000 2.320 103 Q HA 0.303 4.639 4.340 -0.007 0.000 0.268 103 Q C 0.197 176.198 176.000 0.001 0.000 1.023 103 Q CA -0.355 55.447 55.803 -0.002 0.000 0.744 103 Q CB 1.696 30.434 28.738 0.000 0.000 1.246 103 Q HN 0.571 nan 8.270 nan 0.000 0.462 104 R N 0.099 120.602 120.500 0.005 0.000 2.472 104 R HA 0.171 4.507 4.340 -0.007 0.000 0.279 104 R C 0.781 177.091 176.300 0.017 0.000 0.953 104 R CA -0.165 55.940 56.100 0.008 0.000 1.088 104 R CB 0.937 31.239 30.300 0.004 0.000 1.197 104 R HN 0.381 nan 8.270 nan 0.000 0.536 105 S N 0.814 116.529 115.700 0.025 0.000 2.568 105 S HA -0.033 4.432 4.470 -0.007 0.000 0.282 105 S C 0.960 175.588 174.600 0.045 0.000 1.338 105 S CA -0.034 58.188 58.200 0.037 0.000 1.045 105 S CB 0.792 64.023 63.200 0.052 0.000 0.873 105 S HN 0.154 nan 8.310 nan 0.000 0.516 106 Q N 1.888 121.719 119.800 0.051 0.000 2.280 106 Q HA 0.133 4.469 4.340 -0.007 0.000 0.201 106 Q C 0.676 176.733 176.000 0.095 0.000 0.890 106 Q CA 0.206 56.044 55.803 0.059 0.000 0.947 106 Q CB 0.254 29.019 28.738 0.045 0.000 1.081 106 Q HN 0.851 nan 8.270 nan 0.000 0.502 107 R N -1.079 119.494 120.500 0.123 0.000 2.668 107 R HA 0.370 4.706 4.340 -0.007 0.000 0.435 107 R C -0.346 176.131 176.300 0.295 0.000 1.059 107 R CA -0.395 55.833 56.100 0.213 0.000 1.073 107 R CB 0.399 30.791 30.300 0.152 0.000 1.401 107 R HN -0.156 nan 8.270 nan 0.000 0.590 108 R N 0.496 121.117 120.500 0.201 0.000 2.537 108 R HA 0.030 4.365 4.340 -0.007 0.000 0.280 108 R C 0.392 176.824 176.300 0.219 0.000 1.058 108 R CA -0.344 55.874 56.100 0.196 0.000 1.057 108 R CB 0.274 30.630 30.300 0.093 0.000 0.973 108 R HN 0.101 nan 8.270 nan 0.000 0.438 109 F N 3.942 123.947 119.950 0.092 0.000 2.091 109 F HA -0.243 4.280 4.527 -0.006 0.000 0.299 109 F C 1.929 177.537 175.800 -0.320 0.000 1.103 109 F CA 2.125 60.102 58.000 -0.038 0.000 1.228 109 F CB -0.407 38.658 39.000 0.109 0.000 0.984 109 F HN 0.390 nan 8.300 nan 0.000 0.477 110 V N -2.284 117.352 119.914 -0.464 0.000 2.720 110 V HA -0.184 3.932 4.120 -0.007 0.000 0.256 110 V C 1.507 177.235 176.094 -0.609 0.000 1.082 110 V CA 2.210 63.948 62.300 -0.937 0.000 1.101 110 V CB -0.853 30.675 31.823 -0.493 0.000 0.693 110 V HN 0.259 nan 8.190 nan 0.000 0.479 111 D N 1.026 121.246 120.400 -0.299 0.000 2.339 111 D HA 0.337 4.972 4.640 -0.007 0.000 0.217 111 D C 1.152 177.376 176.300 -0.126 0.000 1.050 111 D CA 0.842 54.745 54.000 -0.162 0.000 0.856 111 D CB 0.437 41.203 40.800 -0.056 0.000 0.922 111 D HN 0.645 nan 8.370 nan 0.000 0.518 112 A N 1.215 123.907 122.820 -0.213 0.000 2.445 112 A HA 0.025 4.341 4.320 -0.007 0.000 0.242 112 A C 0.337 177.829 177.584 -0.153 0.000 1.075 112 A CA -0.232 51.682 52.037 -0.204 0.000 0.777 112 A CB 0.339 18.892 19.000 -0.746 0.000 1.013 112 A HN -0.079 nan 8.150 nan 0.000 0.493 113 D N 2.833 123.213 120.400 -0.032 0.000 2.412 113 D HA 0.066 4.701 4.640 -0.007 0.000 0.257 113 D C -1.027 175.233 176.300 -0.066 0.000 1.217 113 D CA -1.534 52.459 54.000 -0.012 0.000 0.897 113 D CB 0.816 41.653 40.800 0.062 0.000 1.132 113 D HN 0.234 nan 8.370 nan 0.000 0.493 114 P HA -0.179 nan 4.420 nan 0.000 0.219 114 P C 1.138 178.399 177.300 -0.064 0.000 1.146 114 P CA 0.955 63.994 63.100 -0.101 0.000 0.808 114 P CB 0.314 31.964 31.700 -0.084 0.000 0.779 115 R N -0.226 120.262 120.500 -0.020 0.000 2.120 115 R HA -0.095 4.240 4.340 -0.007 0.000 0.234 115 R C 2.672 178.996 176.300 0.040 0.000 1.123 115 R CA 1.380 57.485 56.100 0.008 0.000 0.975 115 R CB -0.386 29.927 30.300 0.022 0.000 0.866 115 R HN 0.370 nan 8.270 nan 0.000 0.446 116 Q N -0.734 119.109 119.800 0.072 0.000 2.123 116 Q HA -0.073 4.263 4.340 -0.007 0.000 0.196 116 Q C 2.201 178.314 176.000 0.189 0.000 0.958 116 Q CA 1.753 57.668 55.803 0.187 0.000 0.841 116 Q CB 0.159 29.102 28.738 0.342 0.000 0.915 116 Q HN 0.448 nan 8.270 nan 0.000 0.455 117 T N -1.535 112.972 114.554 -0.078 0.000 2.737 117 T HA -0.070 4.276 4.350 -0.007 0.000 0.265 117 T C 2.015 176.717 174.700 0.002 0.000 1.038 117 T CA 1.141 63.129 62.100 -0.186 0.000 1.144 117 T CB -0.612 68.016 68.868 -0.401 0.000 0.866 117 T HN 0.003 nan 8.240 nan 0.000 0.434 118 V N 2.006 121.898 119.914 -0.037 0.000 2.427 118 V HA 0.043 4.159 4.120 -0.007 0.000 0.248 118 V C 3.096 179.201 176.094 0.019 0.000 1.051 118 V CA 1.689 63.974 62.300 -0.025 0.000 1.048 118 V CB -1.478 30.312 31.823 -0.055 0.000 0.666 118 V HN 0.689 nan 8.190 nan 0.000 0.456 119 G N -0.198 108.630 108.800 0.046 0.000 2.418 119 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.217 119 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.217 119 G C 1.774 176.726 174.900 0.087 0.000 1.158 119 G CA 1.077 46.215 45.100 0.063 0.000 0.771 119 G HN 0.596 nan 8.290 nan 0.000 0.545 120 A N 0.290 123.201 122.820 0.151 0.000 1.902 120 A HA 0.071 4.387 4.320 -0.007 0.000 0.217 120 A C 2.345 179.997 177.584 0.113 0.000 1.181 120 A CA 1.677 53.818 52.037 0.174 0.000 0.623 120 A CB -0.434 18.767 19.000 0.335 0.000 0.818 120 A HN 0.419 nan 8.150 nan 0.000 0.443 121 L N -0.220 121.061 121.223 0.097 0.000 2.109 121 L HA -0.043 4.293 4.340 -0.007 0.000 0.207 121 L C 2.349 179.224 176.870 0.009 0.000 1.086 121 L CA 1.529 56.398 54.840 0.048 0.000 0.760 121 L CB -0.443 41.636 42.059 0.034 0.000 0.910 121 L HN 0.142 nan 8.230 nan 0.000 0.437 122 V N 0.004 119.923 119.914 0.008 0.000 2.407 122 V HA -0.293 3.823 4.120 -0.007 0.000 0.248 122 V C 2.774 178.867 176.094 -0.001 0.000 1.055 122 V CA 1.558 63.856 62.300 -0.004 0.000 1.049 122 V CB -1.239 30.583 31.823 -0.001 0.000 0.662 122 V HN 0.590 nan 8.190 nan 0.000 0.455 123 A N -0.184 122.641 122.820 0.007 0.000 1.933 123 A HA -0.166 4.150 4.320 -0.007 0.000 0.218 123 A C 2.168 179.733 177.584 -0.031 0.000 1.175 123 A CA 1.853 53.887 52.037 -0.004 0.000 0.628 123 A CB -0.491 18.515 19.000 0.011 0.000 0.814 123 A HN 0.520 nan 8.150 nan 0.000 0.444 124 I N -0.459 120.093 120.570 -0.030 0.000 2.252 124 I HA -0.223 3.943 4.170 -0.007 0.000 0.245 124 I C 2.255 178.311 176.117 -0.102 0.000 1.102 124 I CA 1.154 62.415 61.300 -0.065 0.000 1.385 124 I CB -0.281 37.694 38.000 -0.041 0.000 1.064 124 I HN 0.295 nan 8.210 nan 0.000 0.414 125 I N 0.431 120.958 120.570 -0.071 0.000 2.252 125 I HA -0.257 3.909 4.170 -0.007 0.000 0.245 125 I C 2.578 178.630 176.117 -0.109 0.000 1.102 125 I CA 1.373 62.628 61.300 -0.075 0.000 1.385 125 I CB -0.355 37.638 38.000 -0.012 0.000 1.064 125 I HN 0.151 nan 8.210 nan 0.000 0.414 126 R N 0.241 120.706 120.500 -0.059 0.000 2.189 126 R HA -0.144 4.192 4.340 -0.007 0.000 0.218 126 R C 2.135 178.344 176.300 -0.151 0.000 1.074 126 R CA 0.879 56.945 56.100 -0.057 0.000 0.991 126 R CB -0.130 30.171 30.300 0.001 0.000 0.883 126 R HN 0.447 nan 8.270 nan 0.000 0.457 127 E N 0.932 121.037 120.200 -0.158 0.000 2.086 127 E HA -0.092 4.254 4.350 -0.007 0.000 0.190 127 E C 1.693 178.134 176.600 -0.265 0.000 0.975 127 E CA 0.665 56.958 56.400 -0.178 0.000 0.813 127 E CB 0.203 29.818 29.700 -0.143 0.000 0.768 127 E HN 0.253 nan 8.360 nan 0.000 0.457 128 L N 0.131 121.167 121.223 -0.313 0.000 2.375 128 L HA 0.149 4.485 4.340 -0.007 0.000 0.215 128 L C 0.608 177.163 176.870 -0.526 0.000 1.108 128 L CA 0.136 54.750 54.840 -0.378 0.000 0.830 128 L CB -0.112 41.731 42.059 -0.361 0.000 0.959 128 L HN 0.077 nan 8.230 nan 0.000 0.457 129 R N -0.323 119.725 120.500 -0.753 0.000 3.188 129 R HA -0.137 4.198 4.340 -0.007 0.000 0.247 129 R C -2.299 173.280 176.300 -1.203 0.000 0.918 129 R CA -0.219 54.878 56.100 -1.671 0.000 0.629 129 R CB -1.797 27.368 30.300 -1.891 0.000 1.087 129 R HN 0.287 nan 8.270 nan 0.000 0.462 130 P HA -0.028 nan 4.420 nan 0.000 0.271 130 P C -0.045 177.317 177.300 0.103 0.000 1.216 130 P CA 0.169 63.167 63.100 -0.169 0.000 0.776 130 P CB 0.602 32.260 31.700 -0.070 0.000 0.881 131 H N 0.286 119.474 119.070 0.196 0.000 2.470 131 H HA 0.108 4.660 4.556 -0.007 0.000 0.289 131 H C 0.408 175.816 175.328 0.135 0.000 1.033 131 H CA 0.827 57.035 56.048 0.267 0.000 1.331 131 H CB 0.288 30.184 29.762 0.224 0.000 1.414 131 H HN 0.091 nan 8.280 nan 0.000 0.545 132 V N 1.203 121.198 119.914 0.135 0.000 2.638 132 V HA 0.300 4.415 4.120 -0.007 0.000 0.306 132 V C -0.741 175.319 176.094 -0.057 0.000 1.052 132 V CA -0.871 61.453 62.300 0.040 0.000 0.885 132 V CB 2.610 34.403 31.823 -0.050 0.000 0.999 132 V HN -0.128 nan 8.190 nan 0.000 0.424 133 V N 5.033 124.953 119.914 0.011 0.000 2.555 133 V HA 0.672 4.787 4.120 -0.007 0.000 0.302 133 V C -0.521 175.631 176.094 0.096 0.000 1.038 133 V CA -0.553 61.735 62.300 -0.020 0.000 0.887 133 V CB 2.240 34.040 31.823 -0.040 0.000 0.991 133 V HN 0.619 nan 8.190 nan 0.000 0.434 134 V N 3.459 123.302 119.914 -0.118 0.000 2.709 134 V HA 0.806 4.922 4.120 -0.007 0.000 0.308 134 V C -0.112 175.966 176.094 -0.027 0.000 1.062 134 V CA -0.143 62.118 62.300 -0.065 0.000 0.901 134 V CB 2.105 33.704 31.823 -0.373 0.000 1.003 134 V HN 1.000 nan 8.190 nan 0.000 0.425 135 T N 2.256 116.845 114.554 0.058 0.000 2.645 135 T HA 0.583 4.928 4.350 -0.007 0.000 0.300 135 T C -1.328 173.284 174.700 -0.147 0.000 1.210 135 T CA -0.398 61.602 62.100 -0.167 0.000 1.034 135 T CB 1.040 69.943 68.868 0.058 0.000 1.537 135 T HN 0.364 nan 8.240 nan 0.000 0.492 136 Y N 1.885 122.213 120.300 0.048 0.000 2.330 136 Y HA 0.344 4.889 4.550 -0.007 0.000 0.341 136 Y C 1.281 177.055 175.900 -0.209 0.000 1.278 136 Y CA -0.385 57.689 58.100 -0.043 0.000 1.453 136 Y CB 0.304 38.705 38.460 -0.098 0.000 1.342 136 Y HN 0.682 nan 8.280 nan 0.000 0.590 137 D N 0.468 120.712 120.400 -0.259 0.000 2.414 137 D HA 0.094 4.730 4.640 -0.007 0.000 0.251 137 D C -2.178 173.413 176.300 -1.182 0.000 1.252 137 D CA -2.240 51.153 54.000 -1.012 0.000 0.999 137 D CB 0.003 40.510 40.800 -0.489 0.000 1.093 137 D HN 0.157 nan 8.370 nan 0.000 0.515 138 P HA -0.104 nan 4.420 nan 0.000 0.218 138 P C 0.559 177.529 177.300 -0.549 0.000 1.146 138 P CA 1.085 63.445 63.100 -1.234 0.000 0.813 138 P CB 0.057 31.311 31.700 -0.744 0.000 0.778 139 N N -1.351 117.128 118.700 -0.368 0.000 2.398 139 N HA 0.048 4.783 4.740 -0.007 0.000 0.188 139 N C 1.057 176.467 175.510 -0.167 0.000 1.122 139 N CA 1.030 53.969 53.050 -0.184 0.000 0.866 139 N CB -0.377 38.061 38.487 -0.082 0.000 0.970 139 N HN 0.076 nan 8.380 nan 0.000 0.462 140 G N 0.823 109.502 108.800 -0.202 0.000 2.295 140 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.287 140 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.287 140 G C 0.958 175.716 174.900 -0.237 0.000 1.055 140 G CA 0.823 45.812 45.100 -0.185 0.000 0.922 140 G HN 0.685 nan 8.290 nan 0.000 0.503 141 G N 0.072 108.800 108.800 -0.120 0.000 2.595 141 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.297 141 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.297 141 G C 0.986 175.689 174.900 -0.328 0.000 1.181 141 G CA 1.728 46.756 45.100 -0.120 0.000 0.963 141 G HN 2.008 nan 8.290 nan 0.000 0.541 142 Y N 1.223 121.161 120.300 -0.603 0.000 2.523 142 Y HA 0.443 4.988 4.550 -0.007 0.000 0.279 142 Y C 1.959 177.668 175.900 -0.319 0.000 1.139 142 Y CA 0.703 58.278 58.100 -0.874 0.000 1.296 142 Y CB -0.186 37.707 38.460 -0.945 0.000 1.045 142 Y HN 2.092 nan 8.280 nan 0.000 0.538 143 G N -0.460 108.125 108.800 -0.357 0.000 2.205 143 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.180 143 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.180 143 G C -0.198 174.533 174.900 -0.283 0.000 1.004 143 G CA -0.180 44.804 45.100 -0.193 0.000 0.670 143 G HN 0.769 nan 8.290 nan 0.000 0.496 144 H N 1.802 120.366 119.070 -0.842 0.000 3.064 144 H HA 0.300 4.852 4.556 -0.007 0.000 0.329 144 H C -0.612 174.499 175.328 -0.362 0.000 1.020 144 H CA 0.399 56.077 56.048 -0.616 0.000 1.402 144 H CB 1.026 30.136 29.762 -1.087 0.000 1.379 144 H HN 0.080 nan 8.280 nan 0.000 0.594 145 P HA -0.211 nan 4.420 nan 0.000 0.216 145 P C 0.862 178.215 177.300 0.088 0.000 1.154 145 P CA 1.602 64.629 63.100 -0.122 0.000 0.865 145 P CB 0.280 31.868 31.700 -0.187 0.000 0.789 146 D N -2.245 118.365 120.400 0.349 0.000 2.178 146 D HA -0.131 4.505 4.640 -0.007 0.000 0.202 146 D C 1.858 178.313 176.300 0.257 0.000 0.974 146 D CA 1.065 55.289 54.000 0.373 0.000 0.841 146 D CB -0.598 40.425 40.800 0.372 0.000 0.953 146 D HN 0.439 nan 8.370 nan 0.000 0.478 147 H N -0.272 118.735 119.070 -0.104 0.000 2.363 147 H HA -0.021 4.530 4.556 -0.007 0.000 0.301 147 H C 2.261 177.499 175.328 -0.149 0.000 1.074 147 H CA 0.436 56.206 56.048 -0.463 0.000 1.354 147 H CB 0.421 29.645 29.762 -0.897 0.000 1.397 147 H HN -0.062 nan 8.280 nan 0.000 0.516 148 V N 0.518 120.456 119.914 0.040 0.000 2.295 148 V HA -0.285 3.830 4.120 -0.007 0.000 0.246 148 V C 2.164 178.344 176.094 0.143 0.000 1.049 148 V CA 2.182 64.513 62.300 0.051 0.000 1.024 148 V CB -0.556 31.267 31.823 0.000 0.000 0.648 148 V HN 0.456 nan 8.190 nan 0.000 0.447 149 H N 0.436 119.528 119.070 0.035 0.000 2.387 149 H HA -0.131 4.421 4.556 -0.007 0.000 0.299 149 H C 2.395 177.765 175.328 0.071 0.000 1.090 149 H CA 2.164 58.182 56.048 -0.051 0.000 1.332 149 H CB -0.305 29.307 29.762 -0.251 0.000 1.386 149 H HN 0.355 nan 8.280 nan 0.000 0.516 150 T N -0.903 113.852 114.554 0.334 0.000 2.720 150 T HA -0.232 4.114 4.350 -0.007 0.000 0.268 150 T C 1.697 176.533 174.700 0.227 0.000 1.037 150 T CA 1.788 64.115 62.100 0.379 0.000 1.144 150 T CB -0.502 68.669 68.868 0.505 0.000 0.864 150 T HN 0.612 nan 8.240 nan 0.000 0.444 151 H N 0.982 120.157 119.070 0.174 0.000 2.321 151 H HA -0.081 4.470 4.556 -0.007 0.000 0.300 151 H C 2.191 177.556 175.328 0.061 0.000 1.087 151 H CA 2.145 58.263 56.048 0.116 0.000 1.319 151 H CB -0.491 29.281 29.762 0.017 0.000 1.379 151 H HN 0.205 nan 8.280 nan 0.000 0.501 152 T N -0.061 114.460 114.554 -0.056 0.000 2.708 152 T HA -0.135 4.210 4.350 -0.007 0.000 0.266 152 T C 2.255 176.823 174.700 -0.221 0.000 1.037 152 T CA 1.439 63.448 62.100 -0.151 0.000 1.146 152 T CB -0.540 68.247 68.868 -0.134 0.000 0.865 152 T HN 0.159 nan 8.240 nan 0.000 0.435 153 V N 1.686 121.439 119.914 -0.268 0.000 2.295 153 V HA -0.189 3.927 4.120 -0.007 0.000 0.246 153 V C 2.813 178.832 176.094 -0.125 0.000 1.049 153 V CA 2.070 64.238 62.300 -0.219 0.000 1.024 153 V CB -1.169 30.546 31.823 -0.179 0.000 0.648 153 V HN 0.535 nan 8.190 nan 0.000 0.447 154 T N -0.587 113.916 114.554 -0.085 0.000 2.777 154 T HA -0.186 4.159 4.350 -0.007 0.000 0.266 154 T C 1.965 176.548 174.700 -0.195 0.000 1.040 154 T CA 2.020 64.063 62.100 -0.095 0.000 1.141 154 T CB -0.422 68.450 68.868 0.007 0.000 0.868 154 T HN 0.534 nan 8.240 nan 0.000 0.444 155 T N 2.058 116.523 114.554 -0.148 0.000 2.720 155 T HA -0.069 4.277 4.350 -0.007 0.000 0.268 155 T C 2.385 177.002 174.700 -0.139 0.000 1.037 155 T CA 1.242 63.282 62.100 -0.100 0.000 1.144 155 T CB -0.534 68.292 68.868 -0.070 0.000 0.864 155 T HN 0.445 nan 8.240 nan 0.000 0.444 156 A N 1.264 124.008 122.820 -0.127 0.000 1.898 156 A HA 0.225 4.541 4.320 -0.007 0.000 0.216 156 A C 2.624 180.140 177.584 -0.114 0.000 1.181 156 A CA 1.715 53.690 52.037 -0.103 0.000 0.620 156 A CB -1.007 17.934 19.000 -0.098 0.000 0.819 156 A HN 0.505 nan 8.150 nan 0.000 0.442 157 A N -0.631 122.111 122.820 -0.131 0.000 1.930 157 A HA 0.060 4.376 4.320 -0.007 0.000 0.217 157 A C 2.195 179.686 177.584 -0.154 0.000 1.175 157 A CA 1.586 53.553 52.037 -0.116 0.000 0.627 157 A CB -0.818 18.125 19.000 -0.095 0.000 0.815 157 A HN 0.346 nan 8.150 nan 0.000 0.443 158 V N -0.161 119.594 119.914 -0.264 0.000 2.343 158 V HA -0.253 3.862 4.120 -0.007 0.000 0.247 158 V C 3.023 178.985 176.094 -0.220 0.000 1.051 158 V CA 2.004 64.104 62.300 -0.333 0.000 1.036 158 V CB -1.080 30.312 31.823 -0.718 0.000 0.654 158 V HN 0.611 nan 8.190 nan 0.000 0.451 159 A N -0.247 122.466 122.820 -0.178 0.000 1.897 159 A HA 0.023 4.339 4.320 -0.007 0.000 0.215 159 A C 2.358 179.889 177.584 -0.089 0.000 1.181 159 A CA 1.685 53.653 52.037 -0.116 0.000 0.620 159 A CB -0.666 18.286 19.000 -0.079 0.000 0.821 159 A HN 0.549 nan 8.150 nan 0.000 0.443 160 A N -0.216 122.557 122.820 -0.079 0.000 2.066 160 A HA 0.277 4.593 4.320 -0.007 0.000 0.218 160 A C 2.359 179.918 177.584 -0.041 0.000 1.157 160 A CA 1.565 53.570 52.037 -0.053 0.000 0.670 160 A CB -0.778 18.195 19.000 -0.045 0.000 0.804 160 A HN 0.984 nan 8.150 nan 0.000 0.453 161 A N -0.368 122.426 122.820 -0.044 0.000 1.978 161 A HA 0.079 4.395 4.320 -0.007 0.000 0.220 161 A C 2.192 179.776 177.584 0.001 0.000 1.170 161 A CA 1.732 53.766 52.037 -0.004 0.000 0.636 161 A CB -1.038 17.977 19.000 0.025 0.000 0.810 161 A HN 0.743 nan 8.150 nan 0.000 0.448 162 G N -1.148 107.623 108.800 -0.050 0.000 2.813 162 G HA2 0.318 4.273 3.960 -0.007 0.000 0.209 162 G HA3 0.318 4.273 3.960 -0.007 0.000 0.209 162 G C 0.386 175.258 174.900 -0.047 0.000 1.150 162 G CA 0.408 45.466 45.100 -0.071 0.000 0.785 162 G HN 0.259 nan 8.290 nan 0.000 0.535 163 V N 0.888 120.782 119.914 -0.033 0.000 2.583 163 V HA 0.581 4.697 4.120 -0.007 0.000 0.287 163 V C 1.103 177.191 176.094 -0.011 0.000 1.051 163 V CA -0.218 62.067 62.300 -0.025 0.000 1.010 163 V CB 1.086 32.894 31.823 -0.024 0.000 0.988 163 V HN 0.208 nan 8.190 nan 0.000 0.478 172 G N -0.796 107.996 108.800 -0.015 0.000 2.853 172 G HA2 0.067 4.023 3.960 -0.007 0.000 0.202 172 G HA3 0.067 4.023 3.960 -0.007 0.000 0.202 172 G C 0.119 175.026 174.900 0.011 0.000 1.118 172 G CA 0.009 45.108 45.100 -0.001 0.000 0.831 172 G HN 0.135 nan 8.290 nan 0.000 0.613 173 D N 2.138 122.548 120.400 0.017 0.000 2.449 173 D HA 0.287 4.922 4.640 -0.007 0.000 0.236 173 D C -2.074 174.265 176.300 0.064 0.000 1.149 173 D CA -0.731 53.291 54.000 0.037 0.000 0.878 173 D CB 0.879 41.706 40.800 0.044 0.000 1.198 173 D HN 0.062 nan 8.370 nan 0.000 0.446 174 P HA 0.136 nan 4.420 nan 0.000 0.272 174 P C -0.709 176.698 177.300 0.180 0.000 1.230 174 P CA -0.381 62.768 63.100 0.082 0.000 0.788 174 P CB 0.529 32.247 31.700 0.031 0.000 0.949 175 W N 1.933 123.197 121.300 -0.060 0.000 3.132 175 W HA 0.262 4.918 4.660 -0.007 0.000 0.337 175 W C -1.663 174.810 176.519 -0.077 0.000 1.082 175 W CA -0.524 56.779 57.345 -0.070 0.000 1.242 175 W CB 1.823 31.231 29.460 -0.087 0.000 1.354 175 W HN 0.122 nan 8.180 nan 0.000 0.461 176 T N 4.602 118.642 114.554 -0.856 0.000 2.744 176 T HA 0.220 4.566 4.350 -0.007 0.000 0.291 176 T C -0.042 174.053 174.700 -1.008 0.000 0.957 176 T CA -0.244 61.436 62.100 -0.700 0.000 1.002 176 T CB 1.393 69.973 68.868 -0.481 0.000 0.919 176 T HN 0.197 nan 8.240 nan 0.000 0.468 177 V N 8.055 127.659 119.914 -0.516 0.000 2.439 177 V HA 0.092 4.208 4.120 -0.007 0.000 0.271 177 V C -1.182 174.793 176.094 -0.198 0.000 1.040 177 V CA -1.182 60.970 62.300 -0.248 0.000 1.002 177 V CB 0.889 32.657 31.823 -0.091 0.000 1.000 177 V HN 0.752 nan 8.190 nan 0.000 0.477 178 P HA -0.066 nan 4.420 nan 0.000 0.214 178 P C -0.003 177.273 177.300 -0.041 0.000 1.163 178 P CA 1.304 64.368 63.100 -0.060 0.000 0.883 178 P CB 0.242 31.986 31.700 0.073 0.000 0.788 179 K N -1.497 118.904 120.400 0.002 0.000 2.427 179 K HA 0.472 4.788 4.320 -0.007 0.000 0.252 179 K C -1.430 175.170 176.600 0.001 0.000 0.931 179 K CA -0.720 55.528 56.287 -0.066 0.000 0.793 179 K CB 2.067 34.534 32.500 -0.055 0.000 1.211 179 K HN -0.199 nan 8.250 nan 0.000 0.426 180 F N 3.175 122.923 119.950 -0.337 0.000 2.518 180 F HA 0.466 4.989 4.527 -0.007 0.000 0.323 180 F C -1.658 173.898 175.800 -0.407 0.000 1.129 180 F CA -1.180 56.669 58.000 -0.253 0.000 0.920 180 F CB 0.794 39.684 39.000 -0.184 0.000 1.160 180 F HN 0.459 nan 8.300 nan 0.000 0.440 181 Y N 3.416 123.552 120.300 -0.274 0.000 2.562 181 Y HA 0.513 5.058 4.550 -0.007 0.000 0.343 181 Y C -1.007 174.737 175.900 -0.261 0.000 1.025 181 Y CA -0.789 57.090 58.100 -0.368 0.000 1.082 181 Y CB 1.732 40.083 38.460 -0.181 0.000 1.264 181 Y HN 0.420 nan 8.280 nan 0.000 0.478 182 W N 1.203 122.471 121.300 -0.052 0.000 2.478 182 W HA 0.375 5.031 4.660 -0.007 0.000 0.318 182 W C 0.050 176.591 176.519 0.036 0.000 1.062 182 W CA -1.473 55.829 57.345 -0.073 0.000 1.210 182 W CB 1.587 30.979 29.460 -0.114 0.000 1.325 182 W HN 0.275 nan 8.180 nan 0.000 0.496 183 T N 3.405 118.100 114.554 0.235 0.000 2.832 183 T HA 0.546 4.891 4.350 -0.007 0.000 0.296 183 T C -0.411 174.253 174.700 -0.059 0.000 0.968 183 T CA -0.170 61.939 62.100 0.015 0.000 1.107 183 T CB 0.259 69.170 68.868 0.072 0.000 0.916 183 T HN 0.344 nan 8.240 nan 0.000 0.517 184 V N 3.395 123.177 119.914 -0.219 0.000 3.130 184 V HA 0.787 4.903 4.120 -0.007 0.000 0.310 184 V C -0.895 175.147 176.094 -0.087 0.000 1.158 184 V CA -1.421 60.771 62.300 -0.181 0.000 1.029 184 V CB 1.732 33.188 31.823 -0.610 0.000 1.057 184 V HN 0.796 nan 8.190 nan 0.000 0.436 185 L N 2.885 124.151 121.223 0.072 0.000 2.265 185 L HA 0.801 5.137 4.340 -0.007 0.000 0.288 185 L C 0.720 177.592 176.870 0.003 0.000 1.058 185 L CA 0.388 55.280 54.840 0.086 0.000 0.809 185 L CB 0.657 42.830 42.059 0.191 0.000 1.179 185 L HN 1.070 nan 8.230 nan 0.000 0.429 186 G N 4.838 113.568 108.800 -0.117 0.000 2.444 186 G HA2 0.258 4.213 3.960 -0.007 0.000 0.303 186 G HA3 0.258 4.213 3.960 -0.007 0.000 0.303 186 G C 0.684 175.498 174.900 -0.144 0.000 1.032 186 G CA -0.399 44.503 45.100 -0.330 0.000 1.137 186 G HN 0.769 nan 8.290 nan 0.000 0.430 187 L N 3.552 124.725 121.223 -0.083 0.000 1.990 187 L HA -0.146 4.190 4.340 -0.007 0.000 0.213 187 L C 2.893 179.734 176.870 -0.049 0.000 1.072 187 L CA 2.599 57.394 54.840 -0.075 0.000 0.755 187 L CB -0.672 41.340 42.059 -0.079 0.000 0.889 187 L HN 0.508 nan 8.230 nan 0.000 0.432 188 S N -1.060 114.620 115.700 -0.032 0.000 2.359 188 S HA -0.223 4.243 4.470 -0.007 0.000 0.224 188 S C 2.138 176.747 174.600 0.015 0.000 1.035 188 S CA 1.467 59.667 58.200 -0.001 0.000 1.018 188 S CB -0.537 62.678 63.200 0.025 0.000 0.876 188 S HN 0.646 nan 8.310 nan 0.000 0.448 189 A N 1.849 124.679 122.820 0.016 0.000 1.933 189 A HA 0.017 4.332 4.320 -0.007 0.000 0.218 189 A C 2.223 179.841 177.584 0.056 0.000 1.175 189 A CA 1.498 53.578 52.037 0.071 0.000 0.628 189 A CB -0.781 18.315 19.000 0.159 0.000 0.814 189 A HN 0.570 nan 8.150 nan 0.000 0.444 190 L N -0.066 121.173 121.223 0.026 0.000 2.005 190 L HA -0.111 4.225 4.340 -0.007 0.000 0.207 190 L C 2.226 179.106 176.870 0.017 0.000 1.072 190 L CA 1.925 56.779 54.840 0.023 0.000 0.744 190 L CB -0.839 41.221 42.059 0.001 0.000 0.895 190 L HN 0.302 nan 8.230 nan 0.000 0.433 191 I N 0.540 121.112 120.570 0.004 0.000 2.226 191 I HA -0.233 3.933 4.170 -0.007 0.000 0.245 191 I C 2.931 179.059 176.117 0.019 0.000 1.100 191 I CA 1.602 62.905 61.300 0.005 0.000 1.374 191 I CB -1.588 36.409 38.000 -0.006 0.000 1.057 191 I HN 0.395 nan 8.210 nan 0.000 0.413 192 S N 0.998 116.713 115.700 0.025 0.000 2.383 192 S HA -0.083 4.383 4.470 -0.007 0.000 0.227 192 S C 2.226 176.849 174.600 0.037 0.000 1.026 192 S CA 1.085 59.304 58.200 0.032 0.000 0.981 192 S CB -1.254 61.969 63.200 0.038 0.000 0.818 192 S HN 0.423 nan 8.310 nan 0.000 0.472 193 G N 1.410 110.236 108.800 0.043 0.000 2.422 193 G HA2 0.089 4.045 3.960 -0.007 0.000 0.218 193 G HA3 0.089 4.045 3.960 -0.007 0.000 0.218 193 G C 1.661 176.589 174.900 0.046 0.000 1.146 193 G CA 0.787 45.915 45.100 0.047 0.000 0.769 193 G HN 0.791 nan 8.290 nan 0.000 0.547 194 A N 0.779 123.624 122.820 0.041 0.000 1.898 194 A HA 0.035 4.350 4.320 -0.007 0.000 0.216 194 A C 2.417 180.028 177.584 0.045 0.000 1.181 194 A CA 1.477 53.541 52.037 0.045 0.000 0.620 194 A CB -0.352 18.669 19.000 0.036 0.000 0.819 194 A HN 0.343 nan 8.150 nan 0.000 0.442 195 R N -0.568 119.954 120.500 0.037 0.000 2.120 195 R HA -0.035 4.301 4.340 -0.007 0.000 0.234 195 R C 2.159 178.480 176.300 0.035 0.000 1.123 195 R CA 1.033 57.153 56.100 0.033 0.000 0.975 195 R CB -0.336 29.980 30.300 0.027 0.000 0.866 195 R HN 0.497 nan 8.270 nan 0.000 0.446 196 A N 0.865 123.708 122.820 0.038 0.000 2.167 196 A HA 0.075 4.391 4.320 -0.007 0.000 0.214 196 A C 0.836 178.445 177.584 0.042 0.000 1.151 196 A CA 0.151 52.211 52.037 0.037 0.000 0.735 196 A CB -0.133 18.890 19.000 0.037 0.000 0.802 196 A HN 0.099 nan 8.150 nan 0.000 0.467 197 L N 1.067 122.320 121.223 0.051 0.000 2.456 197 L HA 0.265 4.601 4.340 -0.007 0.000 0.272 197 L C 0.361 177.260 176.870 0.049 0.000 1.189 197 L CA -0.517 54.359 54.840 0.060 0.000 0.846 197 L CB 0.927 43.036 42.059 0.084 0.000 1.111 197 L HN 0.263 nan 8.230 nan 0.000 0.475 198 V N 0.591 120.531 119.914 0.043 0.000 2.975 198 V HA 0.410 4.526 4.120 -0.007 0.000 0.318 198 V C -1.953 174.155 176.094 0.023 0.000 1.077 198 V CA -1.667 60.650 62.300 0.029 0.000 1.000 198 V CB 1.013 32.849 31.823 0.022 0.000 1.066 198 V HN 0.501 nan 8.190 nan 0.000 0.452 199 P HA -0.174 nan 4.420 nan 0.000 0.217 199 P C 0.906 178.192 177.300 -0.023 0.000 1.162 199 P CA 1.980 65.076 63.100 -0.006 0.000 0.901 199 P CB 0.039 31.733 31.700 -0.010 0.000 0.793 200 D N -1.217 119.173 120.400 -0.016 0.000 2.311 200 D HA -0.129 4.507 4.640 -0.007 0.000 0.212 200 D C 1.248 177.533 176.300 -0.025 0.000 0.972 200 D CA 0.943 54.927 54.000 -0.026 0.000 0.887 200 D CB -0.611 40.182 40.800 -0.012 0.000 0.915 200 D HN 0.268 nan 8.370 nan 0.000 0.497 201 D N -0.431 119.971 120.400 0.004 0.000 2.289 201 D HA 0.042 4.678 4.640 -0.007 0.000 0.207 201 D C 0.964 177.289 176.300 0.041 0.000 0.966 201 D CA 0.298 54.325 54.000 0.045 0.000 0.868 201 D CB 0.684 41.536 40.800 0.087 0.000 0.943 201 D HN 0.243 nan 8.370 nan 0.000 0.514 202 L N 0.188 121.385 121.223 -0.043 0.000 2.335 202 L HA 0.465 4.801 4.340 -0.007 0.000 0.268 202 L C 0.510 177.045 176.870 -0.558 0.000 1.016 202 L CA -1.061 53.669 54.840 -0.184 0.000 0.805 202 L CB 1.257 43.347 42.059 0.051 0.000 1.311 202 L HN -0.351 nan 8.230 nan 0.000 0.456 203 R N 0.888 120.729 120.500 -1.098 0.000 2.732 203 R HA 0.341 4.677 4.340 -0.007 0.000 0.278 203 R C -1.730 174.261 176.300 -0.515 0.000 0.976 203 R CA -2.211 53.309 56.100 -0.967 0.000 0.963 203 R CB 1.130 30.525 30.300 -1.508 0.000 1.150 203 R HN 0.327 nan 8.270 nan 0.000 0.478 204 P HA -0.172 nan 4.420 nan 0.000 0.216 204 P C 0.286 177.564 177.300 -0.037 0.000 1.153 204 P CA 1.415 64.441 63.100 -0.123 0.000 0.858 204 P CB 0.465 32.110 31.700 -0.091 0.000 0.789 205 E N -1.959 118.236 120.200 -0.008 0.000 2.489 205 E HA -0.009 4.337 4.350 -0.007 0.000 0.193 205 E C 0.354 177.127 176.600 0.288 0.000 1.057 205 E CA 0.043 56.516 56.400 0.122 0.000 0.866 205 E CB -0.281 29.497 29.700 0.130 0.000 0.916 205 E HN 0.338 nan 8.360 nan 0.000 0.500 206 W N 1.186 122.495 121.300 0.016 0.000 2.190 206 W HA 0.165 4.820 4.660 -0.009 0.000 0.330 206 W C 0.285 176.814 176.519 0.016 0.000 1.299 206 W CA -0.730 56.626 57.345 0.018 0.000 1.215 206 W CB 0.391 29.864 29.460 0.021 0.000 1.147 206 W HN -0.394 nan 8.180 nan 0.000 0.563 207 V N 5.602 125.637 119.914 0.202 0.000 2.443 207 V HA 0.290 4.406 4.120 -0.007 0.000 0.293 207 V C 0.149 176.285 176.094 0.070 0.000 1.021 207 V CA -1.155 61.213 62.300 0.114 0.000 0.848 207 V CB 0.906 32.772 31.823 0.072 0.000 0.998 207 V HN 0.280 nan 8.190 nan 0.000 0.424 208 L N 7.389 128.658 121.223 0.076 0.000 2.426 208 L HA 0.366 4.702 4.340 -0.007 0.000 0.271 208 L C -1.612 175.274 176.870 0.028 0.000 1.169 208 L CA -1.274 53.596 54.840 0.050 0.000 0.836 208 L CB 0.864 42.959 42.059 0.060 0.000 1.112 208 L HN 0.444 nan 8.230 nan 0.000 0.465 209 P HA 0.254 nan 4.420 nan 0.000 0.274 209 P C -1.127 176.172 177.300 -0.001 0.000 1.237 209 P CA -0.504 62.598 63.100 0.004 0.000 0.793 209 P CB 0.992 32.691 31.700 -0.003 0.000 0.977 210 R N 0.357 120.852 120.500 -0.008 0.000 2.589 210 R HA 0.507 4.843 4.340 -0.007 0.000 0.293 210 R C 1.383 177.665 176.300 -0.030 0.000 0.963 210 R CA -0.616 55.477 56.100 -0.012 0.000 0.905 210 R CB 1.520 31.817 30.300 -0.005 0.000 1.144 210 R HN 0.463 nan 8.270 nan 0.000 0.459 211 A N 2.118 124.918 122.820 -0.033 0.000 1.927 211 A HA -0.274 4.042 4.320 -0.007 0.000 0.220 211 A C 1.290 178.841 177.584 -0.056 0.000 1.185 211 A CA 2.348 54.353 52.037 -0.052 0.000 0.639 211 A CB -0.732 18.245 19.000 -0.040 0.000 0.820 211 A HN 0.935 nan 8.150 nan 0.000 0.451 212 D N -0.693 119.686 120.400 -0.035 0.000 2.392 212 D HA -0.052 4.584 4.640 -0.007 0.000 0.228 212 D C 1.035 177.320 176.300 -0.024 0.000 1.003 212 D CA 1.117 55.101 54.000 -0.028 0.000 0.917 212 D CB -0.229 40.562 40.800 -0.016 0.000 0.890 212 D HN 0.684 nan 8.370 nan 0.000 0.532 213 E N -0.005 120.177 120.200 -0.031 0.000 2.526 213 E HA 0.196 4.542 4.350 -0.007 0.000 0.208 213 E C 0.426 177.017 176.600 -0.015 0.000 0.997 213 E CA -0.069 56.324 56.400 -0.013 0.000 0.961 213 E CB 0.716 30.413 29.700 -0.004 0.000 1.030 213 E HN 0.550 nan 8.360 nan 0.000 0.483 214 I N -2.334 118.178 120.570 -0.098 0.000 2.871 214 I HA 0.506 4.672 4.170 -0.007 0.000 0.284 214 I C 0.452 176.348 176.117 -0.370 0.000 1.390 214 I CA -0.670 60.469 61.300 -0.269 0.000 0.958 214 I CB 1.090 38.813 38.000 -0.463 0.000 1.618 214 I HN -0.203 nan 8.210 nan 0.000 0.595 215 A N 3.039 125.791 122.820 -0.113 0.000 2.236 215 A HA 0.173 4.489 4.320 -0.007 0.000 0.214 215 A C 1.058 178.643 177.584 0.002 0.000 1.287 215 A CA 0.345 52.345 52.037 -0.062 0.000 0.909 215 A CB -0.937 18.068 19.000 0.009 0.000 0.839 215 A HN 0.841 nan 8.150 nan 0.000 0.486 216 F N -3.090 116.881 119.950 0.035 0.000 2.661 216 F HA 0.546 5.069 4.527 -0.007 0.000 0.306 216 F C 0.673 176.529 175.800 0.094 0.000 1.094 216 F CA -0.995 57.037 58.000 0.053 0.000 1.254 216 F CB -0.525 38.537 39.000 0.103 0.000 1.040 216 F HN 0.032 nan 8.300 nan 0.000 0.562 217 G N 0.100 108.759 108.800 -0.236 0.000 2.476 217 G HA2 0.395 4.351 3.960 -0.007 0.000 0.286 217 G HA3 0.395 4.351 3.960 -0.007 0.000 0.286 217 G C -1.773 173.156 174.900 0.048 0.000 1.177 217 G CA -0.384 44.676 45.100 -0.067 0.000 0.870 217 G HN 0.180 nan 8.290 nan 0.000 0.528 218 Y N 0.136 120.410 120.300 -0.044 0.000 2.387 218 Y HA 0.436 4.982 4.550 -0.007 0.000 0.330 218 Y C 1.193 177.074 175.900 -0.031 0.000 1.133 218 Y CA -0.706 57.385 58.100 -0.015 0.000 1.152 218 Y CB 1.825 40.287 38.460 0.003 0.000 1.215 218 Y HN 0.640 nan 8.280 nan 0.000 0.466 219 S N -0.093 115.679 115.700 0.121 0.000 2.632 219 S HA 0.138 4.603 4.470 -0.007 0.000 0.267 219 S C 0.369 175.078 174.600 0.181 0.000 1.276 219 S CA -0.626 57.633 58.200 0.098 0.000 0.998 219 S CB 0.978 64.217 63.200 0.064 0.000 0.953 219 S HN 0.652 nan 8.310 nan 0.000 0.547 220 D N 0.990 121.510 120.400 0.201 0.000 2.182 220 D HA -0.067 4.569 4.640 -0.007 0.000 0.201 220 D C 1.074 177.634 176.300 0.433 0.000 0.986 220 D CA 1.701 55.940 54.000 0.397 0.000 0.847 220 D CB -0.395 40.575 40.800 0.285 0.000 0.942 220 D HN 0.732 nan 8.370 nan 0.000 0.467 221 D N -0.706 119.846 120.400 0.252 0.000 2.178 221 D HA -0.031 4.605 4.640 -0.007 0.000 0.202 221 D C 2.112 178.565 176.300 0.255 0.000 0.974 221 D CA 1.262 55.394 54.000 0.221 0.000 0.841 221 D CB -0.395 40.481 40.800 0.127 0.000 0.953 221 D HN 0.274 nan 8.370 nan 0.000 0.478 222 G N -0.072 108.886 108.800 0.263 0.000 2.712 222 G HA2 0.050 4.005 3.960 -0.007 0.000 0.212 222 G HA3 0.050 4.005 3.960 -0.007 0.000 0.212 222 G C 0.602 175.696 174.900 0.323 0.000 1.142 222 G CA -0.185 45.105 45.100 0.315 0.000 0.789 222 G HN 0.187 nan 8.290 nan 0.000 0.535 223 I N 0.926 121.648 120.570 0.252 0.000 2.519 223 I HA 0.161 4.326 4.170 -0.007 0.000 0.287 223 I C 0.391 176.487 176.117 -0.035 0.000 1.047 223 I CA -0.321 60.969 61.300 -0.017 0.000 1.381 223 I CB 1.511 39.332 38.000 -0.299 0.000 1.417 223 I HN -0.040 nan 8.210 nan 0.000 0.540 224 D N 4.089 124.418 120.400 -0.118 0.000 2.422 224 D HA 0.287 4.923 4.640 -0.007 0.000 0.218 224 D C 0.158 176.448 176.300 -0.017 0.000 1.047 224 D CA 0.468 54.481 54.000 0.022 0.000 0.885 224 D CB 1.065 41.907 40.800 0.069 0.000 1.035 224 D HN 0.578 nan 8.370 nan 0.000 0.502 225 A N 0.269 122.980 122.820 -0.182 0.000 2.606 225 A HA 0.619 4.934 4.320 -0.007 0.000 0.293 225 A C -1.619 175.832 177.584 -0.221 0.000 1.082 225 A CA -0.548 51.431 52.037 -0.097 0.000 0.685 225 A CB 2.226 21.231 19.000 0.009 0.000 1.284 225 A HN -0.077 nan 8.150 nan 0.000 0.408 226 V N 0.710 120.556 119.914 -0.114 0.000 2.971 226 V HA 0.704 4.819 4.120 -0.007 0.000 0.309 226 V C -1.523 174.533 176.094 -0.063 0.000 1.130 226 V CA -0.441 61.758 62.300 -0.169 0.000 0.964 226 V CB 2.269 33.963 31.823 -0.214 0.000 1.029 226 V HN 1.015 nan 8.190 nan 0.000 0.427 227 V N 5.391 125.258 119.914 -0.078 0.000 2.349 227 V HA 0.487 4.603 4.120 -0.007 0.000 0.284 227 V C -0.247 175.730 176.094 -0.195 0.000 1.014 227 V CA -0.478 61.739 62.300 -0.137 0.000 0.826 227 V CB 1.451 33.228 31.823 -0.076 0.000 1.009 227 V HN 0.933 nan 8.190 nan 0.000 0.431 228 E N 4.053 124.136 120.200 -0.195 0.000 2.042 228 E HA 0.568 4.914 4.350 -0.007 0.000 0.260 228 E C 0.193 176.674 176.600 -0.199 0.000 0.975 228 E CA -0.248 56.066 56.400 -0.144 0.000 0.799 228 E CB 1.472 31.140 29.700 -0.053 0.000 1.131 228 E HN 0.784 nan 8.360 nan 0.000 0.423 229 A N 3.275 125.971 122.820 -0.207 0.000 2.332 229 A HA 0.205 4.521 4.320 -0.007 0.000 0.258 229 A C 0.161 177.711 177.584 -0.057 0.000 1.087 229 A CA -0.710 51.224 52.037 -0.171 0.000 0.802 229 A CB 0.421 19.350 19.000 -0.117 0.000 1.042 229 A HN 0.603 nan 8.150 nan 0.000 0.489 230 D N -0.103 120.293 120.400 -0.006 0.000 2.447 230 D HA 0.212 4.848 4.640 -0.007 0.000 0.265 230 D C 0.772 177.075 176.300 0.006 0.000 1.250 230 D CA -0.144 53.860 54.000 0.005 0.000 1.046 230 D CB 0.226 41.038 40.800 0.019 0.000 1.095 230 D HN 0.493 nan 8.370 nan 0.000 0.555 231 E N -0.992 119.212 120.200 0.007 0.000 2.204 231 E HA -0.246 4.100 4.350 -0.007 0.000 0.195 231 E C 1.861 178.465 176.600 0.007 0.000 0.990 231 E CA 1.461 57.866 56.400 0.008 0.000 0.821 231 E CB -0.238 29.468 29.700 0.009 0.000 0.750 231 E HN 0.606 nan 8.360 nan 0.000 0.477 232 Q N -0.490 119.314 119.800 0.006 0.000 2.084 232 Q HA -0.155 4.181 4.340 -0.007 0.000 0.202 232 Q C 1.972 177.973 176.000 0.002 0.000 0.978 232 Q CA 1.650 57.455 55.803 0.002 0.000 0.844 232 Q CB -0.245 28.492 28.738 -0.002 0.000 0.898 232 Q HN 0.332 nan 8.270 nan 0.000 0.426 233 A N 0.999 123.824 122.820 0.008 0.000 1.929 233 A HA -0.136 4.180 4.320 -0.007 0.000 0.216 233 A C 2.137 179.722 177.584 0.002 0.000 1.176 233 A CA 1.197 53.239 52.037 0.008 0.000 0.628 233 A CB -0.525 18.493 19.000 0.030 0.000 0.816 233 A HN 0.379 nan 8.150 nan 0.000 0.444 234 R N -0.413 120.088 120.500 0.003 0.000 2.092 234 R HA -0.066 4.270 4.340 -0.007 0.000 0.231 234 R C 2.272 178.577 176.300 0.008 0.000 1.119 234 R CA 1.230 57.333 56.100 0.004 0.000 0.970 234 R CB -0.326 29.979 30.300 0.008 0.000 0.864 234 R HN 0.448 nan 8.270 nan 0.000 0.440 235 A N 0.563 123.388 122.820 0.008 0.000 1.972 235 A HA -0.087 4.229 4.320 -0.007 0.000 0.219 235 A C 2.249 179.836 177.584 0.005 0.000 1.169 235 A CA 1.575 53.618 52.037 0.010 0.000 0.635 235 A CB -0.503 18.502 19.000 0.008 0.000 0.810 235 A HN 0.504 nan 8.150 nan 0.000 0.446 236 A N -0.143 122.676 122.820 -0.002 0.000 1.930 236 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 236 A C 2.112 179.691 177.584 -0.008 0.000 1.175 236 A CA 1.822 53.854 52.037 -0.009 0.000 0.627 236 A CB -0.405 18.585 19.000 -0.017 0.000 0.815 236 A HN 0.546 nan 8.150 nan 0.000 0.443 237 K N -0.112 120.285 120.400 -0.005 0.000 2.097 237 K HA -0.092 4.224 4.320 -0.007 0.000 0.206 237 K C 1.774 178.382 176.600 0.014 0.000 1.049 237 K CA 1.558 57.844 56.287 -0.001 0.000 0.933 237 K CB -0.255 32.243 32.500 -0.003 0.000 0.717 237 K HN 0.220 nan 8.250 nan 0.000 0.442 238 V N 1.395 121.320 119.914 0.018 0.000 2.295 238 V HA -0.266 3.850 4.120 -0.007 0.000 0.246 238 V C 2.476 178.587 176.094 0.029 0.000 1.049 238 V CA 2.047 64.365 62.300 0.031 0.000 1.024 238 V CB -0.762 31.081 31.823 0.034 0.000 0.648 238 V HN 0.514 nan 8.190 nan 0.000 0.447 239 A N -0.092 122.737 122.820 0.015 0.000 1.902 239 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 239 A C 2.429 180.010 177.584 -0.005 0.000 1.181 239 A CA 2.149 54.189 52.037 0.005 0.000 0.623 239 A CB -0.795 18.202 19.000 -0.006 0.000 0.818 239 A HN 0.580 nan 8.150 nan 0.000 0.443 240 A N -0.196 122.623 122.820 -0.003 0.000 1.877 240 A HA -0.064 4.252 4.320 -0.007 0.000 0.216 240 A C 2.179 179.796 177.584 0.055 0.000 1.186 240 A CA 1.531 53.566 52.037 -0.003 0.000 0.620 240 A CB -0.640 18.368 19.000 0.013 0.000 0.822 240 A HN 0.476 nan 8.150 nan 0.000 0.443 241 L N -0.806 120.469 121.223 0.087 0.000 2.046 241 L HA -0.209 4.126 4.340 -0.007 0.000 0.208 241 L C 3.080 180.017 176.870 0.110 0.000 1.077 241 L CA 1.067 55.986 54.840 0.132 0.000 0.747 241 L CB -0.574 41.533 42.059 0.079 0.000 0.896 241 L HN 0.451 nan 8.230 nan 0.000 0.432 242 A N 0.003 122.861 122.820 0.064 0.000 1.972 242 A HA -0.155 4.161 4.320 -0.007 0.000 0.219 242 A C 2.479 180.080 177.584 0.029 0.000 1.169 242 A CA 1.623 53.695 52.037 0.058 0.000 0.635 242 A CB -0.568 18.459 19.000 0.046 0.000 0.810 242 A HN 0.419 nan 8.150 nan 0.000 0.446 243 A N -1.394 121.399 122.820 -0.045 0.000 2.015 243 A HA -0.084 4.231 4.320 -0.007 0.000 0.219 243 A C 1.280 178.747 177.584 -0.196 0.000 1.163 243 A CA 0.738 52.686 52.037 -0.149 0.000 0.646 243 A CB -0.587 18.258 19.000 -0.260 0.000 0.806 243 A HN 0.596 nan 8.150 nan 0.000 0.448 244 H N 0.125 119.211 119.070 0.028 0.000 2.638 244 H HA 0.425 4.977 4.556 -0.007 0.000 0.232 244 H C 1.649 177.026 175.328 0.081 0.000 1.756 244 H CA 0.305 56.378 56.048 0.042 0.000 1.234 244 H CB -0.227 29.553 29.762 0.030 0.000 1.616 244 H HN 0.485 nan 8.280 nan 0.000 0.510 245 A N 1.315 124.240 122.820 0.174 0.000 1.986 245 A HA -0.210 4.106 4.320 -0.007 0.000 0.220 245 A C 2.522 180.242 177.584 0.227 0.000 1.171 245 A CA 2.159 54.315 52.037 0.199 0.000 0.640 245 A CB -0.559 18.576 19.000 0.225 0.000 0.811 245 A HN 0.573 nan 8.150 nan 0.000 0.451 246 T N -3.928 110.779 114.554 0.256 0.000 3.055 246 T HA -0.006 4.339 4.350 -0.007 0.000 0.265 246 T C 1.547 176.344 174.700 0.162 0.000 1.111 246 T CA 1.241 63.480 62.100 0.231 0.000 1.118 246 T CB 0.008 69.015 68.868 0.233 0.000 0.909 246 T HN 0.461 nan 8.240 nan 0.000 0.501 247 Q N 0.106 119.997 119.800 0.151 0.000 2.431 247 Q HA 0.387 4.722 4.340 -0.007 0.000 0.244 247 Q C 0.273 176.314 176.000 0.069 0.000 0.880 247 Q CA 0.336 56.195 55.803 0.094 0.000 0.954 247 Q CB 1.173 29.950 28.738 0.064 0.000 1.105 247 Q HN 0.455 nan 8.270 nan 0.000 0.558 248 V N 0.760 120.731 119.914 0.096 0.000 2.876 248 V HA 0.484 4.600 4.120 -0.007 0.000 0.312 248 V C -0.589 175.556 176.094 0.086 0.000 1.085 248 V CA -0.910 61.425 62.300 0.059 0.000 0.945 248 V CB 2.638 34.496 31.823 0.058 0.000 1.017 248 V HN -0.218 nan 8.190 nan 0.000 0.428 249 V N 3.862 123.812 119.914 0.060 0.000 2.378 249 V HA 0.412 4.528 4.120 -0.007 0.000 0.288 249 V C -0.173 176.028 176.094 0.179 0.000 1.016 249 V CA -0.572 61.821 62.300 0.154 0.000 0.840 249 V CB 1.811 33.783 31.823 0.248 0.000 0.994 249 V HN 0.636 nan 8.190 nan 0.000 0.431 250 V N 4.373 124.406 119.914 0.199 0.000 2.546 250 V HA 0.516 4.631 4.120 -0.007 0.000 0.284 250 V C 1.199 177.501 176.094 0.346 0.000 1.050 250 V CA -0.035 62.396 62.300 0.219 0.000 0.981 250 V CB 1.425 33.332 31.823 0.139 0.000 0.990 250 V HN 0.943 nan 8.190 nan 0.000 0.474 251 G N 5.098 114.188 108.800 0.483 0.000 2.699 251 G HA2 0.205 4.161 3.960 -0.007 0.000 0.246 251 G HA3 0.205 4.161 3.960 -0.007 0.000 0.246 251 G C -0.843 174.141 174.900 0.139 0.000 1.219 251 G CA -0.530 44.788 45.100 0.362 0.000 0.866 251 G HN 0.641 nan 8.290 nan 0.000 0.572 252 P HA -0.100 nan 4.420 nan 0.000 0.222 252 P C 1.390 178.708 177.300 0.029 0.000 1.147 252 P CA 1.888 64.997 63.100 0.015 0.000 0.790 252 P CB 0.141 31.821 31.700 -0.034 0.000 0.780 253 T N -6.313 108.268 114.554 0.045 0.000 3.023 253 T HA 0.398 4.744 4.350 -0.007 0.000 0.253 253 T C 1.459 176.193 174.700 0.057 0.000 1.038 253 T CA 0.558 62.684 62.100 0.043 0.000 0.962 253 T CB -0.525 68.366 68.868 0.038 0.000 1.018 253 T HN 0.190 nan 8.240 nan 0.000 0.521 254 G N 2.178 111.027 108.800 0.081 0.000 2.143 254 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.248 254 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.248 254 G C 0.924 175.872 174.900 0.080 0.000 0.991 254 G CA 0.315 45.463 45.100 0.081 0.000 0.689 254 G HN 0.555 nan 8.290 nan 0.000 0.522 255 R N -0.371 120.186 120.500 0.094 0.000 2.282 255 R HA 0.562 4.897 4.340 -0.007 0.000 0.195 255 R C 1.035 177.400 176.300 0.107 0.000 0.909 255 R CA 1.030 57.181 56.100 0.086 0.000 1.039 255 R CB 0.604 30.950 30.300 0.076 0.000 1.015 255 R HN 0.799 nan 8.270 nan 0.000 0.513 256 A N 0.604 123.520 122.820 0.160 0.000 2.566 256 A HA 0.836 5.152 4.320 -0.007 0.000 0.292 256 A C -1.605 176.073 177.584 0.156 0.000 1.112 256 A CA -0.488 51.650 52.037 0.170 0.000 0.707 256 A CB 1.902 21.066 19.000 0.274 0.000 1.302 256 A HN 0.135 nan 8.150 nan 0.000 0.409 257 A N -0.511 122.264 122.820 -0.075 0.000 2.587 257 A HA 0.956 5.271 4.320 -0.007 0.000 0.293 257 A C -0.463 176.719 177.584 -0.671 0.000 1.087 257 A CA 0.012 51.893 52.037 -0.260 0.000 0.692 257 A CB 1.336 20.284 19.000 -0.087 0.000 1.291 257 A HN 2.532 nan 8.150 nan 0.000 0.407 258 A N 0.856 123.161 122.820 -0.858 0.000 2.374 258 A HA 0.790 5.106 4.320 -0.007 0.000 0.317 258 A C -0.504 176.857 177.584 -0.371 0.000 1.094 258 A CA -0.486 51.026 52.037 -0.874 0.000 0.765 258 A CB 0.719 18.748 19.000 -1.619 0.000 1.268 258 A HN 0.853 nan 8.150 nan 0.000 0.438 259 L N 0.514 121.584 121.223 -0.255 0.000 2.544 259 L HA 0.363 4.699 4.340 -0.007 0.000 0.256 259 L C 2.028 178.853 176.870 -0.076 0.000 1.097 259 L CA -0.315 54.456 54.840 -0.116 0.000 0.812 259 L CB 0.731 42.744 42.059 -0.077 0.000 1.440 259 L HN 0.873 nan 8.230 nan 0.000 0.496 260 S N 0.017 115.702 115.700 -0.026 0.000 2.389 260 S HA -0.229 4.237 4.470 -0.007 0.000 0.231 260 S C 1.112 175.712 174.600 0.001 0.000 1.052 260 S CA 2.039 60.240 58.200 0.002 0.000 1.053 260 S CB -0.331 62.875 63.200 0.011 0.000 0.886 260 S HN 0.636 nan 8.310 nan 0.000 0.456 261 N N 1.421 120.110 118.700 -0.018 0.000 2.558 261 N HA 0.322 5.057 4.740 -0.007 0.000 0.281 261 N C -0.250 175.255 175.510 -0.009 0.000 1.219 261 N CA -0.078 52.968 53.050 -0.006 0.000 0.942 261 N CB -0.015 38.465 38.487 -0.012 0.000 1.241 261 N HN 0.268 nan 8.380 nan 0.000 0.511 262 N N -0.502 118.186 118.700 -0.019 0.000 2.778 262 N HA -0.221 4.515 4.740 -0.007 0.000 0.249 262 N C -0.572 174.875 175.510 -0.106 0.000 1.069 262 N CA 0.459 53.497 53.050 -0.021 0.000 0.831 262 N CB -1.048 37.501 38.487 0.103 0.000 1.142 262 N HN 0.296 nan 8.380 nan 0.000 0.573 263 L N 1.069 122.219 121.223 -0.123 0.000 2.385 263 L HA 0.484 4.820 4.340 -0.007 0.000 0.281 263 L C 0.519 177.250 176.870 -0.232 0.000 1.106 263 L CA -0.333 54.438 54.840 -0.117 0.000 0.856 263 L CB 0.327 42.341 42.059 -0.074 0.000 1.186 263 L HN 0.196 nan 8.230 nan 0.000 0.453 264 A N 6.415 129.095 122.820 -0.233 0.000 2.295 264 A HA 0.852 5.168 4.320 -0.007 0.000 0.318 264 A C -0.886 176.610 177.584 -0.147 0.000 1.134 264 A CA -0.591 51.242 52.037 -0.339 0.000 0.827 264 A CB 0.730 19.562 19.000 -0.279 0.000 1.136 264 A HN 0.760 nan 8.150 nan 0.000 0.493 265 L N 1.688 122.825 121.223 -0.143 0.000 2.465 265 L HA 0.502 4.838 4.340 -0.007 0.000 0.257 265 L C -2.535 174.329 176.870 -0.011 0.000 0.988 265 L CA -2.041 52.772 54.840 -0.045 0.000 0.827 265 L CB 2.964 45.004 42.059 -0.031 0.000 1.397 265 L HN 0.520 nan 8.230 nan 0.000 0.410 266 P HA 0.250 nan 4.420 nan 0.000 0.278 266 P C -0.860 176.462 177.300 0.036 0.000 1.238 266 P CA -0.156 62.970 63.100 0.044 0.000 0.794 266 P CB 1.183 32.912 31.700 0.050 0.000 0.955 267 I N 3.199 123.795 120.570 0.043 0.000 2.282 267 I HA 0.228 4.393 4.170 -0.007 0.000 0.290 267 I C 0.515 176.652 176.117 0.035 0.000 1.090 267 I CA -0.440 60.881 61.300 0.035 0.000 1.231 267 I CB 0.101 38.125 38.000 0.039 0.000 1.434 267 I HN 0.091 nan 8.210 nan 0.000 0.487 268 L N 4.484 125.726 121.223 0.032 0.000 2.375 268 L HA 0.533 4.868 4.340 -0.007 0.000 0.268 268 L C 1.317 178.195 176.870 0.013 0.000 1.058 268 L CA -0.368 54.490 54.840 0.031 0.000 0.803 268 L CB 1.605 43.692 42.059 0.046 0.000 1.212 268 L HN 0.600 nan 8.230 nan 0.000 0.451 269 A N 0.017 122.841 122.820 0.006 0.000 2.132 269 A HA 0.048 4.364 4.320 -0.007 0.000 0.213 269 A C 0.274 177.830 177.584 -0.046 0.000 1.154 269 A CA 0.336 52.364 52.037 -0.015 0.000 0.753 269 A CB -0.180 18.813 19.000 -0.013 0.000 0.826 269 A HN 0.716 nan 8.150 nan 0.000 0.469 270 D N 1.047 121.420 120.400 -0.044 0.000 2.198 270 D HA 0.469 5.105 4.640 -0.007 0.000 0.245 270 D C -0.524 175.658 176.300 -0.197 0.000 1.079 270 D CA 0.089 54.013 54.000 -0.127 0.000 0.854 270 D CB 1.120 41.863 40.800 -0.095 0.000 1.148 270 D HN 0.406 nan 8.370 nan 0.000 0.456 271 E N 1.077 121.095 120.200 -0.304 0.000 2.248 271 E HA 0.375 4.721 4.350 -0.007 0.000 0.267 271 E C -0.866 175.355 176.600 -0.630 0.000 0.877 271 E CA -0.770 55.435 56.400 -0.325 0.000 0.759 271 E CB 1.722 31.340 29.700 -0.137 0.000 1.182 271 E HN 0.372 nan 8.360 nan 0.000 0.418 272 H N 0.661 119.420 119.070 -0.518 0.000 2.533 272 H HA 0.507 5.058 4.556 -0.007 0.000 0.343 272 H C -1.074 173.707 175.328 -0.912 0.000 1.160 272 H CA -0.266 55.428 56.048 -0.590 0.000 1.218 272 H CB 0.884 30.371 29.762 -0.458 0.000 1.566 272 H HN 0.403 nan 8.280 nan 0.000 0.522 273 Y N -0.600 119.589 120.300 -0.185 0.000 2.615 273 Y HA 0.555 5.100 4.550 -0.007 0.000 0.341 273 Y C -0.962 174.873 175.900 -0.109 0.000 1.089 273 Y CA -1.135 56.882 58.100 -0.139 0.000 1.049 273 Y CB 1.636 39.962 38.460 -0.224 0.000 1.296 273 Y HN 0.306 nan 8.280 nan 0.000 0.470 274 V N 2.511 122.518 119.914 0.154 0.000 2.577 274 V HA 0.308 4.424 4.120 -0.007 0.000 0.303 274 V C -1.042 174.999 176.094 -0.089 0.000 1.042 274 V CA -0.790 61.518 62.300 0.013 0.000 0.872 274 V CB 1.939 33.750 31.823 -0.019 0.000 0.998 274 V HN 0.545 nan 8.190 nan 0.000 0.423 275 L N 4.755 125.872 121.223 -0.178 0.000 2.361 275 L HA 0.551 4.887 4.340 -0.007 0.000 0.278 275 L C 1.006 177.461 176.870 -0.691 0.000 1.113 275 L CA 0.863 55.378 54.840 -0.541 0.000 0.849 275 L CB 1.077 42.884 42.059 -0.419 0.000 1.155 275 L HN 0.778 nan 8.230 nan 0.000 0.452 276 A N 3.734 125.991 122.820 -0.938 0.000 2.288 276 A HA 0.677 4.993 4.320 -0.007 0.000 0.216 276 A C 0.757 178.060 177.584 -0.468 0.000 1.199 276 A CA 0.578 52.011 52.037 -1.007 0.000 0.891 276 A CB -0.104 17.869 19.000 -1.712 0.000 0.923 276 A HN 0.833 nan 8.150 nan 0.000 0.500 277 G N -2.075 106.509 108.800 -0.359 0.000 2.733 277 G HA2 0.623 4.579 3.960 -0.007 0.000 0.297 277 G HA3 0.623 4.579 3.960 -0.007 0.000 0.297 277 G C -0.160 174.631 174.900 -0.182 0.000 1.452 277 G CA 0.117 45.127 45.100 -0.150 0.000 0.940 277 G HN 1.684 nan 8.290 nan 0.000 0.547 278 G N -0.272 108.444 108.800 -0.139 0.000 2.603 278 G HA2 0.341 4.297 3.960 -0.007 0.000 0.686 278 G HA3 0.341 4.297 3.960 -0.007 0.000 0.686 278 G C -0.177 174.644 174.900 -0.131 0.000 1.286 278 G CA -0.139 44.882 45.100 -0.131 0.000 0.871 278 G HN 1.500 nan 8.290 nan 0.000 0.568 279 S N 0.082 115.725 115.700 -0.095 0.000 2.525 279 S HA 0.748 5.214 4.470 -0.007 0.000 0.278 279 S C 0.845 175.411 174.600 -0.057 0.000 1.234 279 S CA 0.286 58.444 58.200 -0.070 0.000 1.058 279 S CB 1.453 64.625 63.200 -0.047 0.000 0.983 279 S HN 1.811 nan 8.310 nan 0.000 0.495 280 A N 2.577 125.373 122.820 -0.041 0.000 2.351 280 A HA 0.711 5.027 4.320 -0.007 0.000 0.257 280 A C 0.855 178.456 177.584 0.028 0.000 1.087 280 A CA -0.130 51.909 52.037 0.002 0.000 0.798 280 A CB -0.059 18.951 19.000 0.017 0.000 1.033 280 A HN 0.863 nan 8.150 nan 0.000 0.488 281 G N -0.672 108.165 108.800 0.061 0.000 2.641 281 G HA2 0.576 4.532 3.960 -0.007 0.000 0.239 281 G HA3 0.576 4.532 3.960 -0.007 0.000 0.239 281 G C 0.406 175.344 174.900 0.063 0.000 1.402 281 G CA -0.083 45.052 45.100 0.059 0.000 1.046 281 G HN 1.509 nan 8.290 nan 0.000 0.565 282 A N -0.577 122.280 122.820 0.062 0.000 2.511 282 A HA 0.504 4.820 4.320 -0.007 0.000 0.242 282 A C 0.557 178.191 177.584 0.083 0.000 1.069 282 A CA 0.252 52.325 52.037 0.061 0.000 0.763 282 A CB 0.053 19.085 19.000 0.053 0.000 1.001 282 A HN 0.556 nan 8.150 nan 0.000 0.498 283 R N 1.149 121.698 120.500 0.082 0.000 2.664 283 R HA 0.432 4.767 4.340 -0.007 0.000 0.286 283 R C -0.667 175.683 176.300 0.083 0.000 0.967 283 R CA -0.759 55.406 56.100 0.109 0.000 0.933 283 R CB 1.348 31.717 30.300 0.115 0.000 1.146 283 R HN 0.899 nan 8.270 nan 0.000 0.468 284 D N 0.495 120.951 120.400 0.094 0.000 2.469 284 D HA 0.017 4.653 4.640 -0.007 0.000 0.278 284 D C 0.363 176.662 176.300 -0.001 0.000 1.231 284 D CA -0.449 53.578 54.000 0.045 0.000 1.075 284 D CB 0.379 41.208 40.800 0.049 0.000 1.121 284 D HN 0.390 nan 8.370 nan 0.000 0.571 285 E N -1.164 119.015 120.200 -0.035 0.000 2.204 285 E HA -0.089 4.256 4.350 -0.007 0.000 0.195 285 E C 1.834 178.355 176.600 -0.130 0.000 0.990 285 E CA 0.976 57.337 56.400 -0.064 0.000 0.821 285 E CB -0.169 29.495 29.700 -0.061 0.000 0.750 285 E HN 0.331 nan 8.360 nan 0.000 0.477 286 R N -0.570 119.795 120.500 -0.225 0.000 2.299 286 R HA 0.121 4.457 4.340 -0.007 0.000 0.197 286 R C 0.928 176.984 176.300 -0.407 0.000 0.971 286 R CA 0.563 56.381 56.100 -0.470 0.000 1.030 286 R CB 0.209 29.961 30.300 -0.914 0.000 0.932 286 R HN 0.248 nan 8.270 nan 0.000 0.477 287 G N 0.128 108.854 108.800 -0.124 0.000 2.137 287 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.237 287 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.237 287 G C -0.646 174.433 174.900 0.299 0.000 1.002 287 G CA -0.243 44.892 45.100 0.057 0.000 0.702 287 G HN 0.140 nan 8.290 nan 0.000 0.515 288 W N 0.764 122.101 121.300 0.063 0.000 2.606 288 W HA 0.654 5.310 4.660 -0.007 0.000 0.332 288 W C 0.448 177.009 176.519 0.069 0.000 1.052 288 W CA -1.914 55.478 57.345 0.078 0.000 1.223 288 W CB 0.738 30.251 29.460 0.089 0.000 1.383 288 W HN 0.180 nan 8.180 nan 0.000 0.524 289 E N 0.234 120.606 120.200 0.286 0.000 2.373 289 E HA 0.193 4.539 4.350 -0.007 0.000 0.263 289 E C 0.775 177.476 176.600 0.170 0.000 1.073 289 E CA 0.229 56.742 56.400 0.188 0.000 0.894 289 E CB 1.064 30.861 29.700 0.162 0.000 1.008 289 E HN 0.360 nan 8.360 nan 0.000 0.420 290 T N -1.682 112.950 114.554 0.129 0.000 3.129 290 T HA 0.163 4.509 4.350 -0.007 0.000 0.267 290 T C -0.416 174.317 174.700 0.055 0.000 1.018 290 T CA -0.506 61.651 62.100 0.095 0.000 0.903 290 T CB 0.045 68.970 68.868 0.094 0.000 1.067 290 T HN 0.391 nan 8.240 nan 0.000 0.549 291 D N 0.001 120.444 120.400 0.072 0.000 2.931 291 D HA 0.288 4.923 4.640 -0.007 0.000 0.215 291 D C 0.773 177.118 176.300 0.075 0.000 1.297 291 D CA -0.758 53.314 54.000 0.120 0.000 0.892 291 D CB 1.043 41.943 40.800 0.168 0.000 1.642 291 D HN -0.015 nan 8.370 nan 0.000 0.560 292 L N 2.630 123.857 121.223 0.007 0.000 2.265 292 L HA -0.029 4.307 4.340 -0.007 0.000 0.215 292 L C 1.680 178.579 176.870 0.048 0.000 1.117 292 L CA 0.789 55.508 54.840 -0.200 0.000 0.782 292 L CB -0.255 41.513 42.059 -0.485 0.000 0.914 292 L HN 0.559 nan 8.230 nan 0.000 0.441 293 L N -0.208 121.062 121.223 0.078 0.000 2.592 293 L HA 0.201 4.537 4.340 -0.007 0.000 0.227 293 L C 1.315 178.292 176.870 0.179 0.000 1.127 293 L CA -0.604 54.318 54.840 0.135 0.000 0.884 293 L CB -0.341 41.797 42.059 0.131 0.000 1.065 293 L HN 0.080 nan 8.230 nan 0.000 0.457 294 A N 0.434 123.347 122.820 0.154 0.000 2.584 294 A HA 0.322 4.638 4.320 -0.007 0.000 0.239 294 A C 1.508 179.152 177.584 0.099 0.000 1.043 294 A CA 0.917 53.030 52.037 0.126 0.000 0.756 294 A CB -0.294 18.779 19.000 0.121 0.000 0.963 294 A HN 0.615 nan 8.150 nan 0.000 0.511 295 G N 1.016 109.855 108.800 0.066 0.000 2.225 295 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.254 295 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.254 295 G C 0.691 175.588 174.900 -0.004 0.000 0.988 295 G CA 0.496 45.613 45.100 0.028 0.000 0.625 295 G HN 0.876 nan 8.290 nan 0.000 0.527 296 L N 0.677 121.907 121.223 0.013 0.000 2.558 296 L HA 0.395 4.731 4.340 -0.007 0.000 0.225 296 L C 2.194 178.857 176.870 -0.345 0.000 1.128 296 L CA 0.850 55.640 54.840 -0.083 0.000 0.868 296 L CB -0.198 41.920 42.059 0.099 0.000 1.006 296 L HN 1.090 nan 8.230 nan 0.000 0.454 297 G N -0.363 108.303 108.800 -0.224 0.000 2.136 297 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.242 297 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.242 297 G C 0.279 174.974 174.900 -0.341 0.000 0.989 297 G CA -0.147 44.788 45.100 -0.275 0.000 0.682 297 G HN 0.288 nan 8.290 nan 0.000 0.522 298 F N 2.445 122.377 119.950 -0.030 0.000 2.693 298 F HA 0.321 4.844 4.527 -0.007 0.000 0.303 298 F C 1.845 177.645 175.800 -0.000 0.000 1.143 298 F CA 0.964 58.947 58.000 -0.029 0.000 1.389 298 F CB -0.543 38.425 39.000 -0.053 0.000 1.060 298 F HN 0.727 nan 8.300 nan 0.000 0.535 299 T N 0.000 114.617 114.554 0.104 0.000 3.816 299 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 299 T CA 0.000 62.149 62.100 0.082 0.000 1.349 299 T CB 0.000 68.906 68.868 0.064 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658