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 2jc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTLEQTIGN TPLVKLQRIG PDNGSEIWVK LEGNNPAGSV KDRAALSMIV DATA SEQUENCE EAEKRGEIKP GDVLIEATSG NTGIALAMIA ALKGYRMKLL MPDNMSQERR DATA SEQUENCE AAMRAYGAEL ILVTKEQGME GARDLALAMS ERGEGKLLDQ FNNPDNPYAH DATA SEQUENCE YTTTGPEIWR QTSGRITHFV SSMGTTGTIT GVSRFLREQE KPVTIVGLQP DATA SEQUENCE EEGSSIPGIR RWPAEYMPGI FNASLVDEVL DIHQNDAENT MRELAVREGI DATA SEQUENCE FCGVSSGGAV AGALRVARAT PGAIVVAIIC DRGDRYLSTG VFGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 N N 0.432 119.135 118.700 0.006 0.000 2.273 2 N HA 0.123 4.905 4.740 0.069 0.000 0.231 2 N C -0.510 175.006 175.510 0.010 0.000 1.134 2 N CA 0.282 53.337 53.050 0.007 0.000 0.856 2 N CB 0.218 38.709 38.487 0.007 0.000 1.068 2 N HN 0.701 nan 8.380 nan 0.000 0.510 3 T N -3.154 111.407 114.554 0.011 0.000 2.938 3 T HA 0.320 4.711 4.350 0.069 0.000 0.285 3 T C 1.070 175.780 174.700 0.016 0.000 1.028 3 T CA -0.826 61.283 62.100 0.015 0.000 1.005 3 T CB 1.356 70.235 68.868 0.017 0.000 1.157 3 T HN -0.090 nan 8.240 nan 0.000 0.550 4 L N 0.618 121.854 121.223 0.022 0.000 2.263 4 L HA -0.008 4.374 4.340 0.069 0.000 0.216 4 L C 2.546 179.426 176.870 0.016 0.000 1.111 4 L CA 2.149 57.004 54.840 0.024 0.000 0.773 4 L CB -0.977 41.103 42.059 0.036 0.000 0.906 4 L HN 0.972 nan 8.230 nan 0.000 0.439 5 E N -1.070 119.138 120.200 0.013 0.000 2.153 5 E HA -0.280 4.112 4.350 0.069 0.000 0.194 5 E C 1.822 178.422 176.600 -0.001 0.000 0.988 5 E CA 1.051 57.453 56.400 0.004 0.000 0.811 5 E CB 0.025 29.730 29.700 0.007 0.000 0.746 5 E HN 0.551 nan 8.360 nan 0.000 0.466 6 Q N -0.484 119.317 119.800 0.001 0.000 2.472 6 Q HA -0.025 4.356 4.340 0.069 0.000 0.208 6 Q C 1.612 177.611 176.000 -0.002 0.000 0.958 6 Q CA 1.345 57.146 55.803 -0.003 0.000 0.932 6 Q CB 0.292 29.029 28.738 -0.002 0.000 1.007 6 Q HN 0.367 nan 8.270 nan 0.000 0.508 7 T N -3.137 111.419 114.554 0.004 0.000 3.144 7 T HA 0.256 4.647 4.350 0.069 0.000 0.249 7 T C 0.514 175.218 174.700 0.006 0.000 1.089 7 T CA -0.157 61.948 62.100 0.008 0.000 0.989 7 T CB -0.070 68.808 68.868 0.017 0.000 0.992 7 T HN 0.018 nan 8.240 nan 0.000 0.540 8 I N 2.113 122.680 120.570 -0.004 0.000 2.365 8 I HA 0.555 4.766 4.170 0.069 0.000 0.291 8 I C 1.212 177.318 176.117 -0.018 0.000 1.004 8 I CA 0.169 61.463 61.300 -0.010 0.000 1.311 8 I CB 0.796 38.783 38.000 -0.022 0.000 1.401 8 I HN 0.568 nan 8.210 nan 0.000 0.491 9 G N 5.152 113.945 108.800 -0.011 0.000 2.728 9 G HA2 -0.247 3.754 3.960 0.069 0.000 0.294 9 G HA3 -0.247 3.754 3.960 0.069 0.000 0.294 9 G C -0.019 174.876 174.900 -0.009 0.000 1.342 9 G CA -0.506 44.583 45.100 -0.018 0.000 0.866 9 G HN 0.775 nan 8.290 nan 0.000 0.534 10 N N -0.298 118.392 118.700 -0.017 0.000 2.714 10 N HA -0.188 4.593 4.740 0.069 0.000 0.252 10 N C 0.807 176.325 175.510 0.013 0.000 1.014 10 N CA 2.116 55.160 53.050 -0.009 0.000 0.735 10 N CB -1.493 36.985 38.487 -0.015 0.000 0.924 10 N HN 1.734 nan 8.380 nan 0.000 0.540 11 T N -1.756 112.815 114.554 0.027 0.000 2.904 11 T HA 0.496 4.888 4.350 0.069 0.000 0.290 11 T C -2.168 172.565 174.700 0.055 0.000 1.018 11 T CA -1.417 60.710 62.100 0.045 0.000 1.075 11 T CB 2.110 71.014 68.868 0.060 0.000 0.986 11 T HN -0.025 nan 8.240 nan 0.000 0.523 12 P HA 0.284 nan 4.420 nan 0.000 0.272 12 P C -0.995 176.372 177.300 0.112 0.000 1.223 12 P CA -0.632 62.517 63.100 0.080 0.000 0.784 12 P CB 0.537 32.284 31.700 0.077 0.000 0.923 13 L N 4.024 125.334 121.223 0.144 0.000 2.342 13 L HA 0.407 4.788 4.340 0.069 0.000 0.276 13 L C -0.530 176.555 176.870 0.357 0.000 0.997 13 L CA -0.732 54.243 54.840 0.225 0.000 0.838 13 L CB 1.212 43.372 42.059 0.168 0.000 1.224 13 L HN 0.232 nan 8.230 nan 0.000 0.416 14 V N 1.911 122.010 119.914 0.308 0.000 2.864 14 V HA 0.635 4.796 4.120 0.069 0.000 0.314 14 V C -0.477 175.600 176.094 -0.029 0.000 1.073 14 V CA -0.957 61.460 62.300 0.195 0.000 0.956 14 V CB 1.760 33.627 31.823 0.072 0.000 1.023 14 V HN 0.793 nan 8.190 nan 0.000 0.435 15 K N 3.324 123.418 120.400 -0.511 0.000 2.172 15 K HA 0.555 4.916 4.320 0.069 0.000 0.276 15 K C -0.637 175.692 176.600 -0.451 0.000 1.013 15 K CA -0.721 54.993 56.287 -0.954 0.000 0.913 15 K CB 1.152 32.667 32.500 -1.642 0.000 1.055 15 K HN 0.840 nan 8.250 nan 0.000 0.461 16 L N 4.675 125.687 121.223 -0.353 0.000 2.416 16 L HA 0.025 4.406 4.340 0.069 0.000 0.272 16 L C 1.253 178.007 176.870 -0.194 0.000 1.161 16 L CA 0.207 54.930 54.840 -0.195 0.000 0.845 16 L CB 0.958 42.937 42.059 -0.134 0.000 1.119 16 L HN 0.804 nan 8.230 nan 0.000 0.464 17 Q N 1.934 121.655 119.800 -0.131 0.000 2.339 17 Q HA 0.065 4.446 4.340 0.069 0.000 0.205 17 Q C 1.285 177.238 176.000 -0.077 0.000 0.925 17 Q CA 0.747 56.485 55.803 -0.109 0.000 0.898 17 Q CB 0.571 29.260 28.738 -0.081 0.000 1.013 17 Q HN 0.614 nan 8.270 nan 0.000 0.504 18 R N 0.018 120.480 120.500 -0.063 0.000 2.444 18 R HA 0.255 4.637 4.340 0.069 0.000 0.201 18 R C 0.988 177.264 176.300 -0.040 0.000 0.861 18 R CA -0.036 56.037 56.100 -0.045 0.000 1.034 18 R CB 0.458 30.738 30.300 -0.033 0.000 1.347 18 R HN 0.112 nan 8.270 nan 0.000 0.659 19 I N 0.191 120.737 120.570 -0.040 0.000 2.823 19 I HA 0.606 4.817 4.170 0.069 0.000 0.290 19 I C 0.285 176.378 176.117 -0.039 0.000 1.091 19 I CA -0.099 61.181 61.300 -0.033 0.000 1.365 19 I CB 0.761 38.746 38.000 -0.025 0.000 1.427 19 I HN 0.240 nan 8.210 nan 0.000 0.583 20 G N 3.957 112.738 108.800 -0.032 0.000 2.674 20 G HA2 -0.007 3.994 3.960 0.069 0.000 0.686 20 G HA3 -0.007 3.994 3.960 0.069 0.000 0.686 20 G C -2.715 172.168 174.900 -0.028 0.000 1.195 20 G CA -0.817 44.264 45.100 -0.033 0.000 0.776 20 G HN 0.831 nan 8.290 nan 0.000 0.654 21 P HA 0.309 nan 4.420 nan 0.000 0.269 21 P C -0.540 176.750 177.300 -0.018 0.000 1.215 21 P CA 0.043 63.131 63.100 -0.019 0.000 0.780 21 P CB 1.053 32.742 31.700 -0.018 0.000 0.898 22 D N 0.724 121.115 120.400 -0.014 0.000 2.973 22 D HA 0.053 4.735 4.640 0.069 0.000 0.263 22 D C 0.353 176.650 176.300 -0.005 0.000 1.266 22 D CA -0.434 53.559 54.000 -0.011 0.000 0.975 22 D CB -1.363 39.430 40.800 -0.011 0.000 1.032 22 D HN 0.411 nan 8.370 nan 0.000 0.510 23 N N -0.051 118.647 118.700 -0.003 0.000 2.351 23 N HA 0.243 5.025 4.740 0.069 0.000 0.254 23 N C 1.126 176.641 175.510 0.009 0.000 1.241 23 N CA -0.253 52.798 53.050 0.002 0.000 0.883 23 N CB 0.899 39.386 38.487 -0.000 0.000 1.202 23 N HN 0.173 nan 8.380 nan 0.000 0.512 24 G N 1.056 109.863 108.800 0.011 0.000 2.253 24 G HA2 -0.384 3.618 3.960 0.069 0.000 0.251 24 G HA3 -0.384 3.618 3.960 0.069 0.000 0.251 24 G C 0.236 175.156 174.900 0.034 0.000 0.998 24 G CA 0.442 45.556 45.100 0.023 0.000 0.621 24 G HN 0.725 nan 8.290 nan 0.000 0.524 25 S N 0.136 115.851 115.700 0.025 0.000 2.592 25 S HA 0.643 5.155 4.470 0.069 0.000 0.271 25 S C -0.148 174.477 174.600 0.042 0.000 1.326 25 S CA 0.154 58.376 58.200 0.037 0.000 1.024 25 S CB 1.907 65.112 63.200 0.008 0.000 0.921 25 S HN 0.517 nan 8.310 nan 0.000 0.527 26 E N 0.770 121.024 120.200 0.089 0.000 2.256 26 E HA 0.558 4.949 4.350 0.069 0.000 0.267 26 E C -1.036 175.623 176.600 0.098 0.000 0.892 26 E CA -0.639 55.809 56.400 0.081 0.000 0.775 26 E CB 1.946 31.791 29.700 0.242 0.000 1.207 26 E HN 0.599 nan 8.360 nan 0.000 0.420 27 I N 2.225 122.765 120.570 -0.049 0.000 2.410 27 I HA 0.335 4.547 4.170 0.069 0.000 0.286 27 I C -1.215 174.838 176.117 -0.106 0.000 1.009 27 I CA -0.673 60.633 61.300 0.009 0.000 1.111 27 I CB 0.892 38.876 38.000 -0.025 0.000 1.262 27 I HN 0.382 nan 8.210 nan 0.000 0.443 28 W N 6.189 127.509 121.300 0.033 0.000 2.606 28 W HA 0.617 5.315 4.660 0.063 0.000 0.332 28 W C -0.457 176.088 176.519 0.043 0.000 1.052 28 W CA -0.855 56.513 57.345 0.040 0.000 1.223 28 W CB 1.747 31.238 29.460 0.051 0.000 1.383 28 W HN 0.152 nan 8.180 nan 0.000 0.524 29 V N 0.972 121.023 119.914 0.228 0.000 2.495 29 V HA 0.590 4.752 4.120 0.069 0.000 0.298 29 V C -0.583 175.616 176.094 0.176 0.000 1.031 29 V CA -1.559 60.836 62.300 0.159 0.000 0.871 29 V CB 1.496 33.367 31.823 0.081 0.000 0.988 29 V HN 0.409 nan 8.190 nan 0.000 0.432 30 K N 4.783 125.281 120.400 0.163 0.000 2.263 30 K HA 0.496 4.858 4.320 0.069 0.000 0.282 30 K C -0.329 176.342 176.600 0.118 0.000 1.089 30 K CA -0.358 56.023 56.287 0.155 0.000 0.907 30 K CB 0.287 32.900 32.500 0.188 0.000 1.148 30 K HN 0.858 nan 8.250 nan 0.000 0.470 31 L N 5.358 126.643 121.223 0.104 0.000 2.391 31 L HA 0.115 4.497 4.340 0.069 0.000 0.249 31 L C 0.815 177.733 176.870 0.079 0.000 1.308 31 L CA -0.258 54.632 54.840 0.084 0.000 1.209 31 L CB 0.050 42.156 42.059 0.078 0.000 1.401 31 L HN 0.621 nan 8.230 nan 0.000 0.416 32 E N 1.676 121.926 120.200 0.083 0.000 2.401 32 E HA -0.116 4.275 4.350 0.069 0.000 0.199 32 E C 1.967 178.610 176.600 0.072 0.000 1.023 32 E CA 0.796 57.246 56.400 0.083 0.000 0.859 32 E CB 0.202 29.961 29.700 0.098 0.000 0.780 32 E HN 0.745 nan 8.360 nan 0.000 0.523 33 G N 0.918 109.758 108.800 0.067 0.000 2.625 33 G HA2 -0.215 3.786 3.960 0.069 0.000 0.214 33 G HA3 -0.215 3.786 3.960 0.069 0.000 0.214 33 G C 1.447 176.385 174.900 0.064 0.000 1.132 33 G CA 0.120 45.259 45.100 0.064 0.000 0.782 33 G HN 0.196 nan 8.290 nan 0.000 0.538 34 N N 0.375 119.112 118.700 0.061 0.000 2.457 34 N HA -0.005 4.776 4.740 0.069 0.000 0.180 34 N C 0.664 176.204 175.510 0.050 0.000 1.050 34 N CA -0.109 52.975 53.050 0.056 0.000 0.906 34 N CB -0.138 38.381 38.487 0.054 0.000 0.968 34 N HN 0.381 nan 8.380 nan 0.000 0.445 35 N N 1.151 119.880 118.700 0.049 0.000 2.395 35 N HA -0.041 4.740 4.740 0.069 0.000 0.246 35 N C -1.523 174.012 175.510 0.043 0.000 1.246 35 N CA -0.814 52.259 53.050 0.039 0.000 0.879 35 N CB 0.739 39.248 38.487 0.036 0.000 1.098 35 N HN 0.123 nan 8.380 nan 0.000 0.444 36 P HA -0.271 nan 4.420 nan 0.000 0.218 36 P C 0.107 177.451 177.300 0.074 0.000 1.154 36 P CA 1.741 64.871 63.100 0.050 0.000 0.872 36 P CB 0.075 31.797 31.700 0.038 0.000 0.790 37 A N -1.452 121.400 122.820 0.054 0.000 2.507 37 A HA 0.540 4.902 4.320 0.069 0.000 0.270 37 A C 1.456 179.090 177.584 0.083 0.000 1.318 37 A CA 0.378 52.466 52.037 0.085 0.000 0.924 37 A CB -0.931 18.063 19.000 -0.009 0.000 1.061 37 A HN 0.288 nan 8.150 nan 0.000 0.516 38 G N -0.625 108.219 108.800 0.073 0.000 2.143 38 G HA2 -0.119 3.882 3.960 0.069 0.000 0.249 38 G HA3 -0.119 3.882 3.960 0.069 0.000 0.249 38 G C 0.284 175.227 174.900 0.071 0.000 0.981 38 G CA 0.872 46.017 45.100 0.074 0.000 0.665 38 G HN 2.093 nan 8.290 nan 0.000 0.528 39 S N -2.854 112.884 115.700 0.063 0.000 2.615 39 S HA 0.596 5.108 4.470 0.069 0.000 0.269 39 S C 0.683 175.325 174.600 0.071 0.000 1.161 39 S CA 0.504 58.746 58.200 0.071 0.000 0.817 39 S CB 1.362 64.605 63.200 0.072 0.000 1.131 39 S HN 1.437 nan 8.310 nan 0.000 0.467 40 V N 1.707 121.674 119.914 0.089 0.000 2.688 40 V HA -0.080 4.082 4.120 0.069 0.000 0.256 40 V C 1.969 178.136 176.094 0.122 0.000 1.084 40 V CA 1.924 64.296 62.300 0.121 0.000 1.103 40 V CB -0.939 30.966 31.823 0.136 0.000 0.688 40 V HN 0.816 nan 8.190 nan 0.000 0.480 41 K N 0.223 120.671 120.400 0.079 0.000 2.209 41 K HA -0.132 4.229 4.320 0.069 0.000 0.204 41 K C 1.688 178.298 176.600 0.015 0.000 1.048 41 K CA 1.445 57.763 56.287 0.051 0.000 0.940 41 K CB -0.754 31.760 32.500 0.023 0.000 0.729 41 K HN 0.535 nan 8.250 nan 0.000 0.451 42 D N 0.441 120.845 120.400 0.007 0.000 2.228 42 D HA -0.156 4.525 4.640 0.069 0.000 0.203 42 D C 1.942 178.220 176.300 -0.036 0.000 0.988 42 D CA 0.920 54.906 54.000 -0.024 0.000 0.864 42 D CB 0.004 40.794 40.800 -0.016 0.000 0.928 42 D HN 0.220 nan 8.370 nan 0.000 0.469 43 R N 0.389 120.872 120.500 -0.028 0.000 2.062 43 R HA 0.047 4.429 4.340 0.069 0.000 0.231 43 R C 2.294 178.517 176.300 -0.127 0.000 1.136 43 R CA 1.251 57.290 56.100 -0.102 0.000 0.948 43 R CB -0.315 29.880 30.300 -0.175 0.000 0.845 43 R HN 0.125 nan 8.270 nan 0.000 0.430 44 A N 1.288 124.062 122.820 -0.077 0.000 1.930 44 A HA -0.032 4.330 4.320 0.069 0.000 0.217 44 A C 2.359 179.912 177.584 -0.051 0.000 1.175 44 A CA 1.464 53.470 52.037 -0.051 0.000 0.627 44 A CB -0.506 18.514 19.000 0.034 0.000 0.815 44 A HN 0.389 nan 8.150 nan 0.000 0.443 45 A N -0.198 122.589 122.820 -0.054 0.000 1.877 45 A HA -0.071 4.291 4.320 0.069 0.000 0.216 45 A C 2.151 179.688 177.584 -0.078 0.000 1.186 45 A CA 1.769 53.764 52.037 -0.072 0.000 0.620 45 A CB -0.716 18.236 19.000 -0.079 0.000 0.822 45 A HN 0.710 nan 8.150 nan 0.000 0.443 46 L N -0.265 120.916 121.223 -0.070 0.000 2.012 46 L HA -0.126 4.256 4.340 0.069 0.000 0.210 46 L C 2.626 179.466 176.870 -0.051 0.000 1.073 46 L CA 2.666 57.469 54.840 -0.061 0.000 0.748 46 L CB -0.716 41.311 42.059 -0.054 0.000 0.891 46 L HN 0.348 nan 8.230 nan 0.000 0.431 47 S N -1.082 114.590 115.700 -0.047 0.000 2.368 47 S HA -0.219 4.293 4.470 0.069 0.000 0.225 47 S C 2.033 176.635 174.600 0.003 0.000 1.030 47 S CA 1.745 59.941 58.200 -0.006 0.000 0.999 47 S CB -0.258 62.940 63.200 -0.003 0.000 0.844 47 S HN 0.507 nan 8.310 nan 0.000 0.459 48 M N 0.370 119.955 119.600 -0.026 0.000 2.117 48 M HA -0.065 4.456 4.480 0.069 0.000 0.262 48 M C 2.045 178.303 176.300 -0.070 0.000 1.065 48 M CA 1.510 56.786 55.300 -0.040 0.000 1.114 48 M CB -0.491 32.076 32.600 -0.055 0.000 1.361 48 M HN 0.377 nan 8.290 nan 0.000 0.408 49 I N -0.834 119.674 120.570 -0.103 0.000 2.233 49 I HA -0.212 4.000 4.170 0.069 0.000 0.243 49 I C 2.353 178.414 176.117 -0.094 0.000 1.093 49 I CA 0.824 62.026 61.300 -0.164 0.000 1.380 49 I CB -0.304 37.548 38.000 -0.246 0.000 1.067 49 I HN 0.032 nan 8.210 nan 0.000 0.413 50 V N 0.868 120.756 119.914 -0.043 0.000 2.287 50 V HA -0.264 3.898 4.120 0.069 0.000 0.248 50 V C 2.526 178.626 176.094 0.010 0.000 1.053 50 V CA 1.810 64.111 62.300 0.000 0.000 1.027 50 V CB -0.592 31.239 31.823 0.013 0.000 0.646 50 V HN 0.399 nan 8.190 nan 0.000 0.447 51 E N 0.147 120.354 120.200 0.012 0.000 2.110 51 E HA -0.168 4.223 4.350 0.069 0.000 0.193 51 E C 2.301 178.890 176.600 -0.018 0.000 0.988 51 E CA 1.462 57.864 56.400 0.003 0.000 0.804 51 E CB -0.586 29.112 29.700 -0.003 0.000 0.745 51 E HN 0.594 nan 8.360 nan 0.000 0.458 52 A N 1.375 124.178 122.820 -0.029 0.000 1.898 52 A HA -0.197 4.164 4.320 0.069 0.000 0.216 52 A C 2.068 179.650 177.584 -0.003 0.000 1.181 52 A CA 1.430 53.450 52.037 -0.029 0.000 0.620 52 A CB -0.413 18.555 19.000 -0.053 0.000 0.819 52 A HN 0.209 nan 8.150 nan 0.000 0.442 53 E N -0.094 120.113 120.200 0.011 0.000 2.085 53 E HA -0.201 4.190 4.350 0.069 0.000 0.194 53 E C 1.912 178.531 176.600 0.033 0.000 0.994 53 E CA 1.368 57.798 56.400 0.050 0.000 0.801 53 E CB -0.173 29.574 29.700 0.079 0.000 0.743 53 E HN 0.562 nan 8.360 nan 0.000 0.453 54 K N 0.344 120.756 120.400 0.020 0.000 2.360 54 K HA -0.079 4.283 4.320 0.069 0.000 0.201 54 K C 1.833 178.435 176.600 0.003 0.000 1.046 54 K CA 0.685 56.980 56.287 0.013 0.000 0.945 54 K CB 0.058 32.564 32.500 0.010 0.000 0.750 54 K HN -0.004 nan 8.250 nan 0.000 0.464 55 R N -0.812 119.686 120.500 -0.002 0.000 2.334 55 R HA 0.052 4.434 4.340 0.069 0.000 0.216 55 R C 0.935 177.236 176.300 0.001 0.000 0.905 55 R CA 0.537 56.632 56.100 -0.008 0.000 1.064 55 R CB 0.744 31.032 30.300 -0.020 0.000 1.046 55 R HN 0.338 nan 8.270 nan 0.000 0.508 56 G N 1.421 110.228 108.800 0.012 0.000 2.179 56 G HA2 -0.328 3.673 3.960 0.069 0.000 0.260 56 G HA3 -0.328 3.673 3.960 0.069 0.000 0.260 56 G C 0.646 175.559 174.900 0.022 0.000 0.977 56 G CA 0.535 45.645 45.100 0.018 0.000 0.641 56 G HN 0.440 nan 8.290 nan 0.000 0.533 57 E N -0.195 120.016 120.200 0.018 0.000 2.153 57 E HA 0.140 4.532 4.350 0.069 0.000 0.194 57 E C 1.473 178.097 176.600 0.040 0.000 0.988 57 E CA 1.265 57.676 56.400 0.018 0.000 0.811 57 E CB 0.015 29.717 29.700 0.003 0.000 0.746 57 E HN 0.930 nan 8.360 nan 0.000 0.466 58 I N -2.067 118.541 120.570 0.064 0.000 2.994 58 I HA 0.487 4.698 4.170 0.069 0.000 0.306 58 I C -1.285 174.943 176.117 0.184 0.000 1.195 58 I CA -1.388 59.991 61.300 0.133 0.000 1.001 58 I CB 2.392 40.477 38.000 0.143 0.000 1.244 58 I HN -0.244 nan 8.210 nan 0.000 0.437 59 K N 1.685 122.216 120.400 0.219 0.000 2.551 59 K HA 0.629 4.991 4.320 0.069 0.000 0.269 59 K C -3.277 173.250 176.600 -0.122 0.000 0.949 59 K CA -1.830 54.520 56.287 0.105 0.000 0.849 59 K CB 1.690 34.206 32.500 0.027 0.000 1.411 59 K HN 0.243 nan 8.250 nan 0.000 0.432 60 P HA -0.083 nan 4.420 nan 0.000 0.261 60 P C 0.602 177.633 177.300 -0.447 0.000 1.165 60 P CA 2.080 64.690 63.100 -0.817 0.000 0.759 60 P CB 0.374 31.804 31.700 -0.449 0.000 0.772 61 G N 1.988 110.527 108.800 -0.435 0.000 2.313 61 G HA2 -0.174 3.828 3.960 0.069 0.000 0.215 61 G HA3 -0.174 3.828 3.960 0.069 0.000 0.215 61 G C 0.055 174.921 174.900 -0.057 0.000 1.023 61 G CA -0.293 44.706 45.100 -0.169 0.000 0.626 61 G HN 0.504 nan 8.290 nan 0.000 0.503 62 D N 0.532 120.929 120.400 -0.004 0.000 2.362 62 D HA 0.439 5.120 4.640 0.069 0.000 0.238 62 D C 0.734 177.144 176.300 0.184 0.000 1.212 62 D CA 0.080 54.157 54.000 0.127 0.000 0.902 62 D CB 1.332 42.256 40.800 0.206 0.000 1.180 62 D HN 0.237 nan 8.370 nan 0.000 0.445 63 V N 1.780 121.768 119.914 0.123 0.000 2.509 63 V HA 0.228 4.390 4.120 0.069 0.000 0.284 63 V C -0.052 176.093 176.094 0.084 0.000 1.047 63 V CA -0.626 61.733 62.300 0.099 0.000 0.952 63 V CB 1.284 33.143 31.823 0.060 0.000 0.988 63 V HN 0.248 nan 8.190 nan 0.000 0.469 64 L N 5.970 127.230 121.223 0.063 0.000 2.346 64 L HA 0.650 5.031 4.340 0.069 0.000 0.274 64 L C -0.313 176.562 176.870 0.008 0.000 1.007 64 L CA -0.186 54.657 54.840 0.006 0.000 0.818 64 L CB 1.684 43.712 42.059 -0.052 0.000 1.284 64 L HN 0.457 nan 8.230 nan 0.000 0.424 65 I N 1.936 122.506 120.570 -0.000 0.000 2.545 65 I HA 0.617 4.829 4.170 0.069 0.000 0.292 65 I C -0.854 175.266 176.117 0.005 0.000 1.040 65 I CA -0.664 60.642 61.300 0.010 0.000 1.068 65 I CB 2.456 40.467 38.000 0.018 0.000 1.251 65 I HN 0.520 nan 8.210 nan 0.000 0.424 66 E N 3.822 124.030 120.200 0.013 0.000 2.378 66 E HA 0.657 5.049 4.350 0.069 0.000 0.283 66 E C -1.696 174.925 176.600 0.035 0.000 0.979 66 E CA -0.561 55.849 56.400 0.018 0.000 0.795 66 E CB 1.975 31.672 29.700 -0.005 0.000 1.221 66 E HN 0.677 nan 8.360 nan 0.000 0.428 67 A N 3.032 125.887 122.820 0.059 0.000 2.252 67 A HA 0.750 5.112 4.320 0.069 0.000 0.309 67 A C -0.206 177.432 177.584 0.089 0.000 1.285 67 A CA 0.463 52.544 52.037 0.074 0.000 0.900 67 A CB 0.785 19.840 19.000 0.091 0.000 1.157 67 A HN 0.566 nan 8.150 nan 0.000 0.536 68 T N 0.130 114.725 114.554 0.068 0.000 2.669 68 T HA 0.444 4.835 4.350 0.069 0.000 0.305 68 T C -0.220 174.507 174.700 0.046 0.000 1.838 68 T CA 0.398 62.539 62.100 0.067 0.000 0.978 68 T CB 0.409 69.301 68.868 0.039 0.000 1.851 68 T HN 1.831 nan 8.240 nan 0.000 0.503 69 S N -0.315 115.409 115.700 0.041 0.000 2.933 69 S HA 0.442 4.953 4.470 0.069 0.000 0.236 69 S C 0.674 175.285 174.600 0.018 0.000 0.836 69 S CA 0.476 58.693 58.200 0.028 0.000 1.298 69 S CB -0.137 63.079 63.200 0.026 0.000 1.243 69 S HN 1.206 nan 8.310 nan 0.000 0.607 70 G N 2.325 111.136 108.800 0.019 0.000 3.310 70 G HA2 0.363 4.365 3.960 0.069 0.000 0.176 70 G HA3 0.363 4.365 3.960 0.069 0.000 0.176 70 G C 0.594 175.499 174.900 0.008 0.000 1.307 70 G CA -0.199 44.905 45.100 0.006 0.000 0.935 70 G HN 0.220 nan 8.290 nan 0.000 0.628 71 N N 0.214 118.923 118.700 0.014 0.000 2.223 71 N HA -0.089 4.693 4.740 0.069 0.000 0.185 71 N C 2.269 177.781 175.510 0.003 0.000 1.016 71 N CA 1.589 54.650 53.050 0.018 0.000 0.863 71 N CB -0.484 38.026 38.487 0.038 0.000 0.983 71 N HN 0.341 nan 8.380 nan 0.000 0.429 72 T N 0.015 114.567 114.554 -0.004 0.000 2.746 72 T HA -0.072 4.319 4.350 0.069 0.000 0.267 72 T C 1.923 176.605 174.700 -0.029 0.000 1.039 72 T CA 1.419 63.502 62.100 -0.028 0.000 1.142 72 T CB -0.589 68.248 68.868 -0.052 0.000 0.866 72 T HN 0.383 nan 8.240 nan 0.000 0.444 73 G N 1.206 110.000 108.800 -0.010 0.000 2.404 73 G HA2 -0.106 3.896 3.960 0.069 0.000 0.215 73 G HA3 -0.106 3.896 3.960 0.069 0.000 0.215 73 G C 1.537 176.431 174.900 -0.010 0.000 1.174 73 G CA 0.421 45.519 45.100 -0.003 0.000 0.780 73 G HN 0.475 nan 8.290 nan 0.000 0.537 74 I N 1.452 122.024 120.570 0.003 0.000 2.179 74 I HA -0.200 4.012 4.170 0.069 0.000 0.242 74 I C 3.321 179.361 176.117 -0.128 0.000 1.088 74 I CA 1.081 62.386 61.300 0.008 0.000 1.357 74 I CB -0.251 37.786 38.000 0.061 0.000 1.051 74 I HN 0.245 nan 8.210 nan 0.000 0.409 75 A N 0.888 123.650 122.820 -0.096 0.000 1.883 75 A HA -0.176 4.185 4.320 0.069 0.000 0.217 75 A C 2.303 179.789 177.584 -0.163 0.000 1.186 75 A CA 1.542 53.500 52.037 -0.132 0.000 0.624 75 A CB -0.906 18.053 19.000 -0.068 0.000 0.822 75 A HN 0.388 nan 8.150 nan 0.000 0.444 76 L N -0.912 120.241 121.223 -0.117 0.000 2.056 76 L HA -0.169 4.212 4.340 0.069 0.000 0.207 76 L C 3.109 179.908 176.870 -0.119 0.000 1.078 76 L CA 0.983 55.759 54.840 -0.107 0.000 0.749 76 L CB -0.559 41.455 42.059 -0.074 0.000 0.901 76 L HN 0.439 nan 8.230 nan 0.000 0.433 77 A N -0.316 122.430 122.820 -0.122 0.000 1.908 77 A HA -0.264 4.097 4.320 0.069 0.000 0.218 77 A C 2.349 179.772 177.584 -0.269 0.000 1.181 77 A CA 1.897 53.877 52.037 -0.095 0.000 0.627 77 A CB -0.534 18.480 19.000 0.024 0.000 0.818 77 A HN 0.376 nan 8.150 nan 0.000 0.445 78 M N -0.078 119.135 119.600 -0.645 0.000 2.077 78 M HA -0.101 4.420 4.480 0.069 0.000 0.261 78 M C 1.843 177.977 176.300 -0.277 0.000 1.070 78 M CA 1.844 56.655 55.300 -0.816 0.000 1.125 78 M CB -0.656 31.394 32.600 -0.917 0.000 1.339 78 M HN 0.345 nan 8.290 nan 0.000 0.409 79 I N 1.030 121.486 120.570 -0.191 0.000 2.335 79 I HA -0.221 3.991 4.170 0.069 0.000 0.251 79 I C 2.685 178.799 176.117 -0.005 0.000 1.129 79 I CA 1.437 62.688 61.300 -0.083 0.000 1.402 79 I CB -1.943 36.003 38.000 -0.089 0.000 1.069 79 I HN 0.296 nan 8.210 nan 0.000 0.424 80 A N 0.932 123.749 122.820 -0.006 0.000 1.873 80 A HA -0.073 4.289 4.320 0.069 0.000 0.215 80 A C 2.599 180.258 177.584 0.125 0.000 1.186 80 A CA 1.873 53.975 52.037 0.108 0.000 0.616 80 A CB -0.748 18.301 19.000 0.082 0.000 0.823 80 A HN 0.398 nan 8.150 nan 0.000 0.442 81 A N -0.524 122.343 122.820 0.079 0.000 1.902 81 A HA -0.008 4.353 4.320 0.069 0.000 0.217 81 A C 2.147 179.783 177.584 0.087 0.000 1.181 81 A CA 1.723 53.824 52.037 0.106 0.000 0.623 81 A CB -0.623 18.488 19.000 0.185 0.000 0.818 81 A HN 0.709 nan 8.150 nan 0.000 0.443 82 L N -0.364 120.899 121.223 0.067 0.000 2.017 82 L HA -0.081 4.301 4.340 0.069 0.000 0.208 82 L C 1.937 178.847 176.870 0.067 0.000 1.073 82 L CA 2.252 57.127 54.840 0.058 0.000 0.745 82 L CB -0.358 41.720 42.059 0.032 0.000 0.894 82 L HN 0.301 nan 8.230 nan 0.000 0.432 83 K N -0.733 119.732 120.400 0.108 0.000 2.404 83 K HA 0.293 4.654 4.320 0.069 0.000 0.194 83 K C 0.733 177.366 176.600 0.055 0.000 1.023 83 K CA 0.569 56.940 56.287 0.140 0.000 1.094 83 K CB 0.161 32.824 32.500 0.272 0.000 0.841 83 K HN 0.536 nan 8.250 nan 0.000 0.523 84 G N 1.263 110.087 108.800 0.040 0.000 2.203 84 G HA2 -0.253 3.748 3.960 0.069 0.000 0.231 84 G HA3 -0.253 3.748 3.960 0.069 0.000 0.231 84 G C -0.631 174.130 174.900 -0.232 0.000 1.058 84 G CA -0.335 44.710 45.100 -0.093 0.000 0.781 84 G HN 0.194 nan 8.290 nan 0.000 0.496 85 Y N -0.658 119.646 120.300 0.006 0.000 2.567 85 Y HA 0.710 5.301 4.550 0.068 0.000 0.333 85 Y C 1.138 177.044 175.900 0.010 0.000 1.106 85 Y CA -1.020 57.083 58.100 0.005 0.000 1.157 85 Y CB 1.227 39.686 38.460 -0.001 0.000 1.277 85 Y HN 0.124 nan 8.280 nan 0.000 0.490 86 R N 1.977 122.591 120.500 0.190 0.000 2.207 86 R HA 0.420 4.801 4.340 0.069 0.000 0.334 86 R C -1.064 175.301 176.300 0.108 0.000 1.013 86 R CA -0.651 55.516 56.100 0.111 0.000 0.858 86 R CB 0.960 31.306 30.300 0.076 0.000 1.094 86 R HN 0.509 nan 8.270 nan 0.000 0.457 87 M N 2.745 122.395 119.600 0.083 0.000 2.238 87 M HA 0.252 4.774 4.480 0.069 0.000 0.350 87 M C -0.961 175.366 176.300 0.045 0.000 1.138 87 M CA 0.026 55.358 55.300 0.055 0.000 1.040 87 M CB 1.101 33.725 32.600 0.040 0.000 1.639 87 M HN 0.260 nan 8.290 nan 0.000 0.451 88 K N 6.128 126.549 120.400 0.035 0.000 2.394 88 K HA 0.551 4.913 4.320 0.069 0.000 0.260 88 K C -1.598 175.019 176.600 0.027 0.000 0.967 88 K CA -0.443 55.863 56.287 0.032 0.000 0.855 88 K CB 1.298 33.816 32.500 0.032 0.000 1.101 88 K HN 0.682 nan 8.250 nan 0.000 0.433 89 L N 4.562 125.802 121.223 0.030 0.000 2.313 89 L HA 0.431 4.813 4.340 0.069 0.000 0.283 89 L C -0.872 176.017 176.870 0.031 0.000 1.013 89 L CA -1.180 53.678 54.840 0.029 0.000 0.816 89 L CB 0.967 43.044 42.059 0.030 0.000 1.236 89 L HN 0.292 nan 8.230 nan 0.000 0.419 90 L N 5.672 126.916 121.223 0.034 0.000 2.282 90 L HA 0.676 5.057 4.340 0.069 0.000 0.288 90 L C -0.006 176.887 176.870 0.039 0.000 1.033 90 L CA 0.059 54.920 54.840 0.036 0.000 0.807 90 L CB 1.477 43.559 42.059 0.038 0.000 1.209 90 L HN 0.608 nan 8.230 nan 0.000 0.423 91 M N 2.556 122.177 119.600 0.034 0.000 2.603 91 M HA 0.647 5.169 4.480 0.069 0.000 0.275 91 M C -3.024 173.291 176.300 0.025 0.000 1.226 91 M CA -1.676 53.644 55.300 0.033 0.000 0.870 91 M CB 2.594 35.212 32.600 0.031 0.000 1.716 91 M HN 0.095 nan 8.290 nan 0.000 0.482 92 P HA 0.110 nan 4.420 nan 0.000 0.271 92 P C -0.487 176.821 177.300 0.013 0.000 1.218 92 P CA 0.179 63.288 63.100 0.016 0.000 0.780 92 P CB 0.224 31.932 31.700 0.013 0.000 0.901 93 D N 0.441 120.847 120.400 0.011 0.000 2.368 93 D HA -0.123 4.559 4.640 0.069 0.000 0.250 93 D C 0.235 176.539 176.300 0.007 0.000 1.142 93 D CA 0.261 54.267 54.000 0.009 0.000 0.925 93 D CB -1.436 39.369 40.800 0.009 0.000 0.896 93 D HN 0.301 nan 8.370 nan 0.000 0.525 94 N N -0.299 118.405 118.700 0.006 0.000 2.458 94 N HA 0.071 4.853 4.740 0.069 0.000 0.274 94 N C -0.369 175.143 175.510 0.003 0.000 1.242 94 N CA -0.475 52.577 53.050 0.003 0.000 0.904 94 N CB 0.166 38.654 38.487 0.001 0.000 1.206 94 N HN -0.022 nan 8.380 nan 0.000 0.510 95 M N 1.028 120.630 119.600 0.005 0.000 2.233 95 M HA 0.261 4.782 4.480 0.069 0.000 0.355 95 M C 0.580 176.881 176.300 0.002 0.000 1.191 95 M CA -0.587 54.715 55.300 0.003 0.000 1.101 95 M CB 1.205 33.809 32.600 0.007 0.000 1.592 95 M HN 0.366 nan 8.290 nan 0.000 0.461 96 S N 2.837 118.536 115.700 -0.002 0.000 2.580 96 S HA 0.031 4.543 4.470 0.069 0.000 0.261 96 S C 0.964 175.564 174.600 0.000 0.000 1.366 96 S CA -0.198 58.001 58.200 -0.001 0.000 0.996 96 S CB 0.845 64.043 63.200 -0.004 0.000 0.902 96 S HN 0.626 nan 8.310 nan 0.000 0.566 97 Q N 0.974 120.775 119.800 0.001 0.000 2.020 97 Q HA -0.048 4.333 4.340 0.069 0.000 0.198 97 Q C 2.248 178.248 176.000 -0.000 0.000 0.974 97 Q CA 1.814 57.618 55.803 0.002 0.000 0.829 97 Q CB -0.832 27.907 28.738 0.002 0.000 0.894 97 Q HN 0.894 nan 8.270 nan 0.000 0.433 98 E N 0.457 120.656 120.200 -0.002 0.000 2.097 98 E HA -0.231 4.160 4.350 0.069 0.000 0.196 98 E C 2.101 178.697 176.600 -0.007 0.000 1.000 98 E CA 1.000 57.397 56.400 -0.004 0.000 0.804 98 E CB -0.111 29.586 29.700 -0.004 0.000 0.740 98 E HN 0.183 nan 8.360 nan 0.000 0.454 99 R N 0.928 121.422 120.500 -0.010 0.000 2.096 99 R HA -0.142 4.240 4.340 0.069 0.000 0.235 99 R C 2.381 178.683 176.300 0.003 0.000 1.127 99 R CA 1.691 57.784 56.100 -0.012 0.000 0.968 99 R CB 0.014 30.304 30.300 -0.018 0.000 0.861 99 R HN 0.131 nan 8.270 nan 0.000 0.440 100 R N -0.991 119.514 120.500 0.007 0.000 2.210 100 R HA 0.193 4.575 4.340 0.069 0.000 0.203 100 R C 1.990 178.301 176.300 0.019 0.000 1.010 100 R CA 0.828 56.938 56.100 0.016 0.000 1.008 100 R CB -0.188 30.121 30.300 0.015 0.000 0.923 100 R HN 0.076 nan 8.270 nan 0.000 0.469 101 A N 2.028 124.853 122.820 0.009 0.000 1.933 101 A HA 0.011 4.373 4.320 0.069 0.000 0.218 101 A C 2.500 180.085 177.584 0.002 0.000 1.175 101 A CA 1.444 53.481 52.037 0.001 0.000 0.628 101 A CB -0.635 18.360 19.000 -0.008 0.000 0.814 101 A HN 0.471 nan 8.150 nan 0.000 0.444 102 A N -0.748 122.082 122.820 0.017 0.000 1.978 102 A HA -0.116 4.246 4.320 0.069 0.000 0.220 102 A C 2.207 179.864 177.584 0.122 0.000 1.170 102 A CA 1.888 53.952 52.037 0.045 0.000 0.636 102 A CB -0.450 18.580 19.000 0.050 0.000 0.810 102 A HN 0.556 nan 8.150 nan 0.000 0.448 103 M N -2.196 117.469 119.600 0.108 0.000 2.357 103 M HA 0.061 4.583 4.480 0.069 0.000 0.266 103 M C 2.320 178.706 176.300 0.144 0.000 1.095 103 M CA 0.748 56.141 55.300 0.156 0.000 1.156 103 M CB -0.046 32.608 32.600 0.091 0.000 1.365 103 M HN 0.272 nan 8.290 nan 0.000 0.447 104 R N 0.454 120.997 120.500 0.072 0.000 2.115 104 R HA -0.036 4.346 4.340 0.069 0.000 0.230 104 R C 2.288 178.602 176.300 0.022 0.000 1.111 104 R CA 1.304 57.432 56.100 0.048 0.000 0.976 104 R CB -0.413 29.901 30.300 0.023 0.000 0.870 104 R HN 0.354 nan 8.270 nan 0.000 0.445 105 A N 0.250 123.047 122.820 -0.038 0.000 1.948 105 A HA -0.207 4.154 4.320 0.069 0.000 0.220 105 A C 1.450 178.918 177.584 -0.193 0.000 1.177 105 A CA 1.338 53.278 52.037 -0.162 0.000 0.636 105 A CB -0.687 18.135 19.000 -0.297 0.000 0.815 105 A HN 0.425 nan 8.150 nan 0.000 0.449 106 Y N -0.743 119.566 120.300 0.015 0.000 2.502 106 Y HA 0.312 4.892 4.550 0.051 0.000 0.295 106 Y C 1.804 177.717 175.900 0.021 0.000 1.193 106 Y CA 0.448 58.559 58.100 0.018 0.000 1.295 106 Y CB -0.133 38.339 38.460 0.020 0.000 1.059 106 Y HN 0.479 nan 8.280 nan 0.000 0.514 107 G N 0.045 108.918 108.800 0.121 0.000 2.136 107 G HA2 -0.234 3.767 3.960 0.069 0.000 0.242 107 G HA3 -0.234 3.767 3.960 0.069 0.000 0.242 107 G C 0.297 175.250 174.900 0.088 0.000 0.989 107 G CA -0.067 45.085 45.100 0.086 0.000 0.682 107 G HN 0.612 nan 8.290 nan 0.000 0.522 108 A N -0.342 122.540 122.820 0.104 0.000 2.351 108 A HA 0.642 5.004 4.320 0.069 0.000 0.257 108 A C 0.498 178.117 177.584 0.059 0.000 1.087 108 A CA 0.318 52.403 52.037 0.081 0.000 0.798 108 A CB 0.509 19.558 19.000 0.083 0.000 1.033 108 A HN 0.572 nan 8.150 nan 0.000 0.488 109 E N 1.638 121.867 120.200 0.049 0.000 2.130 109 E HA 0.421 4.813 4.350 0.069 0.000 0.284 109 E C -1.216 175.405 176.600 0.036 0.000 1.018 109 E CA -0.267 56.156 56.400 0.039 0.000 0.817 109 E CB 0.405 30.127 29.700 0.036 0.000 1.078 109 E HN 0.577 nan 8.360 nan 0.000 0.396 110 L N 6.560 127.802 121.223 0.032 0.000 2.257 110 L HA 0.410 4.791 4.340 0.069 0.000 0.290 110 L C -0.047 176.838 176.870 0.026 0.000 1.044 110 L CA -0.530 54.328 54.840 0.030 0.000 0.810 110 L CB 0.827 42.903 42.059 0.028 0.000 1.193 110 L HN 0.519 nan 8.230 nan 0.000 0.425 111 I N 5.064 125.650 120.570 0.026 0.000 2.330 111 I HA 0.279 4.491 4.170 0.069 0.000 0.286 111 I C -0.066 176.064 176.117 0.023 0.000 1.025 111 I CA -0.352 60.962 61.300 0.023 0.000 1.197 111 I CB 1.148 39.163 38.000 0.024 0.000 1.358 111 I HN 0.421 nan 8.210 nan 0.000 0.467 112 L N 7.238 128.473 121.223 0.020 0.000 2.349 112 L HA 0.492 4.873 4.340 0.069 0.000 0.275 112 L C 0.322 177.202 176.870 0.017 0.000 1.115 112 L CA -0.639 54.212 54.840 0.018 0.000 0.820 112 L CB 1.105 43.173 42.059 0.015 0.000 1.135 112 L HN 0.401 nan 8.230 nan 0.000 0.445 113 V N -0.962 118.963 119.914 0.018 0.000 3.234 113 V HA 0.672 4.833 4.120 0.069 0.000 0.317 113 V C 0.321 176.422 176.094 0.013 0.000 1.147 113 V CA -0.712 61.597 62.300 0.016 0.000 1.037 113 V CB 1.606 33.441 31.823 0.018 0.000 1.148 113 V HN 0.829 nan 8.190 nan 0.000 0.455 114 T N -1.713 112.848 114.554 0.011 0.000 2.904 114 T HA 0.262 4.654 4.350 0.069 0.000 0.290 114 T C 0.908 175.612 174.700 0.007 0.000 1.018 114 T CA 0.313 62.418 62.100 0.008 0.000 1.075 114 T CB 1.045 69.917 68.868 0.006 0.000 0.986 114 T HN 1.034 nan 8.240 nan 0.000 0.523 115 K N 0.869 121.271 120.400 0.005 0.000 2.089 115 K HA -0.262 4.099 4.320 0.069 0.000 0.210 115 K C 1.783 178.384 176.600 0.001 0.000 1.048 115 K CA 2.124 58.412 56.287 0.002 0.000 0.926 115 K CB -0.192 32.308 32.500 0.000 0.000 0.714 115 K HN 0.706 nan 8.250 nan 0.000 0.448 116 E N 0.821 121.022 120.200 0.000 0.000 2.031 116 E HA -0.194 4.198 4.350 0.069 0.000 0.193 116 E C 2.108 178.708 176.600 0.000 0.000 0.994 116 E CA 1.600 57.999 56.400 -0.001 0.000 0.800 116 E CB -0.184 29.515 29.700 -0.001 0.000 0.752 116 E HN 0.424 nan 8.360 nan 0.000 0.447 117 Q N 0.008 119.810 119.800 0.004 0.000 2.234 117 Q HA -0.009 4.373 4.340 0.069 0.000 0.206 117 Q C 1.090 177.095 176.000 0.007 0.000 0.980 117 Q CA 0.646 56.453 55.803 0.006 0.000 0.869 117 Q CB -0.324 28.420 28.738 0.010 0.000 0.912 117 Q HN 0.322 nan 8.270 nan 0.000 0.436 118 G N 0.424 109.228 108.800 0.007 0.000 2.668 118 G HA2 -0.378 3.623 3.960 0.069 0.000 0.266 118 G HA3 -0.378 3.623 3.960 0.069 0.000 0.266 118 G C 0.480 175.390 174.900 0.016 0.000 1.328 118 G CA 0.276 45.380 45.100 0.007 0.000 0.911 118 G HN 0.269 nan 8.290 nan 0.000 0.567 119 M N -1.158 118.453 119.600 0.018 0.000 2.144 119 M HA -0.124 4.398 4.480 0.069 0.000 0.260 119 M C 2.335 178.660 176.300 0.043 0.000 1.067 119 M CA 2.352 57.674 55.300 0.036 0.000 1.095 119 M CB -0.296 32.327 32.600 0.039 0.000 1.365 119 M HN 0.633 nan 8.290 nan 0.000 0.406 120 E N 0.136 120.352 120.200 0.026 0.000 2.152 120 E HA -0.060 4.332 4.350 0.069 0.000 0.192 120 E C 1.926 178.544 176.600 0.030 0.000 0.983 120 E CA 1.406 57.823 56.400 0.028 0.000 0.818 120 E CB -0.518 29.189 29.700 0.012 0.000 0.758 120 E HN 0.460 nan 8.360 nan 0.000 0.467 121 G N 0.363 109.177 108.800 0.024 0.000 2.418 121 G HA2 -0.226 3.775 3.960 0.069 0.000 0.217 121 G HA3 -0.226 3.775 3.960 0.069 0.000 0.217 121 G C 1.702 176.620 174.900 0.030 0.000 1.158 121 G CA 1.105 46.218 45.100 0.023 0.000 0.771 121 G HN 0.418 nan 8.290 nan 0.000 0.545 122 A N 0.841 123.682 122.820 0.036 0.000 1.883 122 A HA -0.049 4.312 4.320 0.069 0.000 0.217 122 A C 2.503 180.119 177.584 0.053 0.000 1.186 122 A CA 1.667 53.730 52.037 0.043 0.000 0.624 122 A CB -0.379 18.650 19.000 0.048 0.000 0.822 122 A HN 0.228 nan 8.150 nan 0.000 0.444 123 R N 0.168 120.708 120.500 0.066 0.000 2.096 123 R HA -0.146 4.235 4.340 0.069 0.000 0.240 123 R C 1.658 177.994 176.300 0.060 0.000 1.139 123 R CA 1.721 57.869 56.100 0.080 0.000 0.952 123 R CB -0.985 29.370 30.300 0.091 0.000 0.854 123 R HN 0.570 nan 8.270 nan 0.000 0.436 124 D N 0.870 121.299 120.400 0.047 0.000 2.084 124 D HA -0.158 4.524 4.640 0.069 0.000 0.194 124 D C 1.980 178.300 176.300 0.034 0.000 0.990 124 D CA 0.802 54.825 54.000 0.037 0.000 0.826 124 D CB -0.397 40.421 40.800 0.030 0.000 0.971 124 D HN 0.046 nan 8.370 nan 0.000 0.453 125 L N 1.198 122.440 121.223 0.032 0.000 2.012 125 L HA -0.102 4.279 4.340 0.069 0.000 0.210 125 L C 2.136 179.024 176.870 0.030 0.000 1.073 125 L CA 1.965 56.822 54.840 0.028 0.000 0.748 125 L CB -1.041 41.034 42.059 0.026 0.000 0.891 125 L HN -0.013 nan 8.230 nan 0.000 0.431 126 A N -0.560 122.282 122.820 0.036 0.000 1.908 126 A HA -0.236 4.126 4.320 0.069 0.000 0.218 126 A C 2.277 179.881 177.584 0.034 0.000 1.181 126 A CA 2.104 54.163 52.037 0.037 0.000 0.627 126 A CB -1.085 17.943 19.000 0.046 0.000 0.818 126 A HN 0.517 nan 8.150 nan 0.000 0.445 127 L N -0.417 120.828 121.223 0.037 0.000 2.093 127 L HA 0.001 4.382 4.340 0.069 0.000 0.208 127 L C 2.669 179.554 176.870 0.026 0.000 1.085 127 L CA 2.006 56.866 54.840 0.033 0.000 0.755 127 L CB -0.861 41.220 42.059 0.037 0.000 0.904 127 L HN 0.354 nan 8.230 nan 0.000 0.435 128 A N -0.403 122.432 122.820 0.025 0.000 1.883 128 A HA -0.284 4.077 4.320 0.069 0.000 0.217 128 A C 2.271 179.867 177.584 0.020 0.000 1.186 128 A CA 2.458 54.507 52.037 0.021 0.000 0.624 128 A CB -0.612 18.400 19.000 0.020 0.000 0.822 128 A HN 0.537 nan 8.150 nan 0.000 0.444 129 M N 0.408 120.020 119.600 0.021 0.000 2.117 129 M HA -0.164 4.357 4.480 0.069 0.000 0.262 129 M C 2.496 178.807 176.300 0.019 0.000 1.065 129 M CA 1.955 57.267 55.300 0.020 0.000 1.114 129 M CB -0.510 32.103 32.600 0.022 0.000 1.361 129 M HN 0.646 nan 8.290 nan 0.000 0.408 130 S N 0.194 115.906 115.700 0.020 0.000 2.402 130 S HA -0.139 4.372 4.470 0.069 0.000 0.229 130 S C 1.617 176.227 174.600 0.015 0.000 1.021 130 S CA 1.308 59.519 58.200 0.018 0.000 0.974 130 S CB -0.542 62.668 63.200 0.017 0.000 0.800 130 S HN 0.537 nan 8.310 nan 0.000 0.484 131 E N 0.904 121.114 120.200 0.016 0.000 2.152 131 E HA 0.037 4.428 4.350 0.069 0.000 0.192 131 E C 2.409 179.017 176.600 0.013 0.000 0.983 131 E CA 0.494 56.902 56.400 0.013 0.000 0.818 131 E CB -0.079 29.629 29.700 0.014 0.000 0.758 131 E HN 0.514 nan 8.360 nan 0.000 0.467 132 R N -0.487 120.021 120.500 0.014 0.000 2.153 132 R HA -0.009 4.372 4.340 0.069 0.000 0.218 132 R C 1.095 177.403 176.300 0.013 0.000 1.072 132 R CA 0.823 56.931 56.100 0.013 0.000 0.990 132 R CB 0.292 30.600 30.300 0.014 0.000 0.889 132 R HN 0.271 nan 8.270 nan 0.000 0.452 133 G N 0.999 109.808 108.800 0.014 0.000 2.135 133 G HA2 -0.205 3.796 3.960 0.069 0.000 0.183 133 G HA3 -0.205 3.796 3.960 0.069 0.000 0.183 133 G C 0.222 175.133 174.900 0.018 0.000 1.004 133 G CA -0.011 45.098 45.100 0.015 0.000 0.677 133 G HN 0.385 nan 8.290 nan 0.000 0.512 134 E N -0.093 120.118 120.200 0.019 0.000 2.502 134 E HA 0.410 4.801 4.350 0.069 0.000 0.194 134 E C 1.230 177.846 176.600 0.026 0.000 1.062 134 E CA 0.522 56.935 56.400 0.021 0.000 0.867 134 E CB 0.440 30.152 29.700 0.020 0.000 0.888 134 E HN 1.208 nan 8.360 nan 0.000 0.510 135 G N 1.328 110.143 108.800 0.025 0.000 2.358 135 G HA2 0.081 4.083 3.960 0.069 0.000 0.303 135 G HA3 0.081 4.083 3.960 0.069 0.000 0.303 135 G C -1.682 173.231 174.900 0.022 0.000 1.537 135 G CA -1.189 43.928 45.100 0.029 0.000 0.928 135 G HN -0.059 nan 8.290 nan 0.000 0.656 136 K N 0.459 120.871 120.400 0.019 0.000 2.383 136 K HA 0.553 4.914 4.320 0.069 0.000 0.286 136 K C -0.073 176.523 176.600 -0.005 0.000 1.051 136 K CA -0.509 55.780 56.287 0.004 0.000 0.974 136 K CB 0.894 33.391 32.500 -0.005 0.000 0.968 136 K HN 0.617 nan 8.250 nan 0.000 0.475 137 L N 5.784 127.006 121.223 -0.001 0.000 2.326 137 L HA 0.260 4.642 4.340 0.069 0.000 0.278 137 L C 0.168 177.032 176.870 -0.011 0.000 1.092 137 L CA 0.241 55.082 54.840 0.001 0.000 0.810 137 L CB 0.781 42.848 42.059 0.014 0.000 1.153 137 L HN 0.892 nan 8.230 nan 0.000 0.439 138 L N 1.842 123.054 121.223 -0.019 0.000 2.202 138 L HA 0.147 4.529 4.340 0.069 0.000 0.205 138 L C 0.188 177.046 176.870 -0.020 0.000 1.083 138 L CA 0.246 55.066 54.840 -0.034 0.000 0.790 138 L CB -0.193 41.833 42.059 -0.055 0.000 0.942 138 L HN 0.822 nan 8.230 nan 0.000 0.452 139 D N 1.083 121.482 120.400 -0.001 0.000 3.205 139 D HA -0.227 4.454 4.640 0.069 0.000 0.227 139 D C 1.258 177.548 176.300 -0.016 0.000 1.171 139 D CA 0.796 54.815 54.000 0.030 0.000 0.929 139 D CB 0.002 40.835 40.800 0.054 0.000 0.900 139 D HN 0.604 nan 8.370 nan 0.000 0.404 140 Q N 0.686 120.410 119.800 -0.126 0.000 2.234 140 Q HA -0.185 4.197 4.340 0.069 0.000 0.206 140 Q C 1.628 177.465 176.000 -0.272 0.000 0.980 140 Q CA 1.351 57.001 55.803 -0.255 0.000 0.869 140 Q CB -0.335 28.146 28.738 -0.428 0.000 0.912 140 Q HN 0.540 nan 8.270 nan 0.000 0.436 141 F N 1.084 121.049 119.950 0.025 0.000 2.558 141 F HA 0.088 4.658 4.527 0.072 0.000 0.298 141 F C 1.592 177.369 175.800 -0.039 0.000 1.119 141 F CA 0.558 58.548 58.000 -0.017 0.000 1.451 141 F CB 0.119 39.095 39.000 -0.041 0.000 1.091 141 F HN 0.170 nan 8.300 nan 0.000 0.563 142 N N -1.353 117.424 118.700 0.129 0.000 2.239 142 N HA -0.024 4.757 4.740 0.069 0.000 0.208 142 N C 0.055 175.583 175.510 0.029 0.000 1.200 142 N CA 0.086 53.174 53.050 0.065 0.000 0.895 142 N CB -0.054 38.467 38.487 0.056 0.000 1.085 142 N HN 0.026 nan 8.380 nan 0.000 0.500 143 N N 3.525 122.237 118.700 0.019 0.000 2.416 143 N HA 0.060 4.841 4.740 0.069 0.000 0.271 143 N C -1.844 173.672 175.510 0.011 0.000 1.245 143 N CA -1.153 51.899 53.050 0.003 0.000 0.940 143 N CB 1.296 39.777 38.487 -0.010 0.000 1.175 143 N HN -0.007 nan 8.380 nan 0.000 0.483 144 P HA -0.056 nan 4.420 nan 0.000 0.226 144 P C 0.285 177.614 177.300 0.048 0.000 1.146 144 P CA 0.815 63.921 63.100 0.009 0.000 0.773 144 P CB 0.371 32.051 31.700 -0.034 0.000 0.772 145 D N -1.476 118.944 120.400 0.035 0.000 2.312 145 D HA -0.111 4.571 4.640 0.069 0.000 0.211 145 D C 1.735 178.109 176.300 0.124 0.000 0.964 145 D CA 0.569 54.625 54.000 0.092 0.000 0.877 145 D CB -0.563 40.256 40.800 0.032 0.000 0.924 145 D HN 0.143 nan 8.370 nan 0.000 0.515 146 N N 1.347 120.096 118.700 0.082 0.000 2.022 146 N HA -0.090 4.692 4.740 0.069 0.000 0.194 146 N C -1.122 174.485 175.510 0.162 0.000 1.057 146 N CA 1.278 54.380 53.050 0.086 0.000 0.849 146 N CB -0.971 37.556 38.487 0.067 0.000 1.044 146 N HN 0.054 nan 8.380 nan 0.000 0.424 147 P HA -0.134 nan 4.420 nan 0.000 0.220 147 P C 1.295 178.738 177.300 0.238 0.000 1.148 147 P CA 0.935 64.189 63.100 0.257 0.000 0.803 147 P CB -0.341 31.457 31.700 0.164 0.000 0.782 148 Y N 1.929 122.276 120.300 0.078 0.000 2.193 148 Y HA -0.202 4.391 4.550 0.071 0.000 0.285 148 Y C 2.567 178.504 175.900 0.062 0.000 1.166 148 Y CA 1.374 59.535 58.100 0.101 0.000 1.181 148 Y CB -1.237 37.253 38.460 0.050 0.000 0.976 148 Y HN -0.046 nan 8.280 nan 0.000 0.520 149 A N -0.574 122.180 122.820 -0.110 0.000 1.908 149 A HA -0.258 4.103 4.320 0.069 0.000 0.218 149 A C 1.829 179.173 177.584 -0.400 0.000 1.181 149 A CA 2.195 54.036 52.037 -0.327 0.000 0.627 149 A CB -1.135 17.626 19.000 -0.398 0.000 0.818 149 A HN 0.723 nan 8.150 nan 0.000 0.445 150 H N -3.660 115.387 119.070 -0.037 0.000 2.512 150 H HA 0.020 4.615 4.556 0.065 0.000 0.279 150 H C 1.737 177.032 175.328 -0.055 0.000 0.999 150 H CA 1.268 57.291 56.048 -0.040 0.000 1.283 150 H CB -0.122 29.653 29.762 0.021 0.000 1.421 150 H HN 0.661 nan 8.280 nan 0.000 0.554 151 Y N 1.564 121.817 120.300 -0.079 0.000 2.314 151 Y HA -0.151 4.441 4.550 0.069 0.000 0.293 151 Y C 2.265 178.029 175.900 -0.227 0.000 1.129 151 Y CA 1.561 59.614 58.100 -0.078 0.000 1.201 151 Y CB -0.157 38.288 38.460 -0.026 0.000 0.999 151 Y HN 0.230 nan 8.280 nan 0.000 0.541 152 T N -4.370 109.890 114.554 -0.490 0.000 3.037 152 T HA 0.089 4.480 4.350 0.069 0.000 0.252 152 T C 1.414 175.840 174.700 -0.457 0.000 1.073 152 T CA 0.908 62.651 62.100 -0.595 0.000 1.091 152 T CB -0.429 68.064 68.868 -0.626 0.000 0.935 152 T HN 0.427 nan 8.240 nan 0.000 0.488 153 T N -0.786 113.552 114.554 -0.360 0.000 3.330 153 T HA 0.105 4.497 4.350 0.069 0.000 0.240 153 T C 2.042 176.605 174.700 -0.227 0.000 0.988 153 T CA 0.834 62.770 62.100 -0.273 0.000 1.253 153 T CB -0.743 68.001 68.868 -0.206 0.000 1.163 153 T HN 0.154 nan 8.240 nan 0.000 0.382 154 T N 2.047 116.523 114.554 -0.129 0.000 2.597 154 T HA -0.041 4.350 4.350 0.069 0.000 0.267 154 T C 2.196 176.826 174.700 -0.117 0.000 1.053 154 T CA 1.952 64.034 62.100 -0.029 0.000 1.165 154 T CB -1.311 67.663 68.868 0.177 0.000 0.863 154 T HN 0.609 nan 8.240 nan 0.000 0.427 155 G N 2.333 111.015 108.800 -0.196 0.000 2.433 155 G HA2 -0.127 3.874 3.960 0.069 0.000 0.216 155 G HA3 -0.127 3.874 3.960 0.069 0.000 0.216 155 G C -0.675 173.938 174.900 -0.479 0.000 1.186 155 G CA 0.650 45.602 45.100 -0.247 0.000 0.779 155 G HN 0.410 nan 8.290 nan 0.000 0.543 156 P HA -0.034 nan 4.420 nan 0.000 0.215 156 P C 1.656 178.788 177.300 -0.280 0.000 1.153 156 P CA 1.331 63.862 63.100 -0.949 0.000 0.853 156 P CB 0.017 31.171 31.700 -0.909 0.000 0.788 157 E N -0.604 119.466 120.200 -0.217 0.000 2.038 157 E HA -0.175 4.216 4.350 0.069 0.000 0.195 157 E C 2.022 178.602 176.600 -0.033 0.000 1.000 157 E CA 1.068 57.411 56.400 -0.095 0.000 0.803 157 E CB -0.642 29.015 29.700 -0.071 0.000 0.750 157 E HN 0.234 nan 8.360 nan 0.000 0.448 158 I N 0.525 121.092 120.570 -0.004 0.000 2.208 158 I HA -0.273 3.939 4.170 0.069 0.000 0.245 158 I C 2.374 178.538 176.117 0.077 0.000 1.097 158 I CA 1.032 62.359 61.300 0.045 0.000 1.363 158 I CB -0.343 37.706 38.000 0.082 0.000 1.051 158 I HN 0.405 nan 8.210 nan 0.000 0.413 159 W N 2.443 123.721 121.300 -0.036 0.000 2.381 159 W HA -0.203 4.497 4.660 0.067 0.000 0.301 159 W C 2.722 179.227 176.519 -0.023 0.000 1.205 159 W CA 1.405 58.767 57.345 0.028 0.000 1.285 159 W CB -0.204 29.395 29.460 0.231 0.000 1.133 159 W HN 0.116 nan 8.180 nan 0.000 0.521 160 R N 0.711 121.231 120.500 0.033 0.000 2.075 160 R HA -0.181 4.200 4.340 0.069 0.000 0.232 160 R C 2.243 178.448 176.300 -0.158 0.000 1.126 160 R CA 1.817 57.873 56.100 -0.073 0.000 0.963 160 R CB -0.657 29.634 30.300 -0.015 0.000 0.858 160 R HN 0.261 nan 8.270 nan 0.000 0.435 161 Q N -0.326 119.390 119.800 -0.139 0.000 2.167 161 Q HA -0.092 4.290 4.340 0.069 0.000 0.202 161 Q C 1.491 177.294 176.000 -0.330 0.000 0.970 161 Q CA 1.974 57.668 55.803 -0.181 0.000 0.855 161 Q CB 0.152 28.819 28.738 -0.119 0.000 0.911 161 Q HN 0.477 nan 8.270 nan 0.000 0.438 162 T N -3.161 111.164 114.554 -0.381 0.000 3.163 162 T HA 0.168 4.559 4.350 0.069 0.000 0.252 162 T C 0.467 174.884 174.700 -0.472 0.000 1.056 162 T CA 0.084 61.874 62.100 -0.516 0.000 0.947 162 T CB 0.215 68.808 68.868 -0.459 0.000 1.016 162 T HN 0.033 nan 8.240 nan 0.000 0.554 163 S N 0.878 116.318 115.700 -0.434 0.000 3.486 163 S HA -0.145 4.367 4.470 0.069 0.000 0.371 163 S C 1.599 175.828 174.600 -0.618 0.000 1.001 163 S CA 0.838 58.782 58.200 -0.428 0.000 1.164 163 S CB -1.946 61.087 63.200 -0.278 0.000 0.911 163 S HN 1.772 nan 8.310 nan 0.000 0.472 164 G N 0.340 108.488 108.800 -1.085 0.000 2.175 164 G HA2 -0.401 3.601 3.960 0.069 0.000 0.265 164 G HA3 -0.401 3.601 3.960 0.069 0.000 0.265 164 G C 0.695 175.140 174.900 -0.757 0.000 0.979 164 G CA 0.875 45.009 45.100 -1.610 0.000 0.663 164 G HN 0.677 nan 8.290 nan 0.000 0.533 165 R N -0.527 119.693 120.500 -0.467 0.000 2.240 165 R HA 0.285 4.667 4.340 0.069 0.000 0.203 165 R C 1.755 177.984 176.300 -0.118 0.000 1.011 165 R CA 0.312 56.274 56.100 -0.230 0.000 1.007 165 R CB 0.229 30.417 30.300 -0.186 0.000 0.911 165 R HN 0.621 nan 8.270 nan 0.000 0.468 166 I N 2.299 122.791 120.570 -0.129 0.000 2.826 166 I HA -0.186 4.025 4.170 0.069 0.000 0.295 166 I C 1.118 177.311 176.117 0.126 0.000 1.213 166 I CA 1.015 62.343 61.300 0.045 0.000 1.436 166 I CB 0.917 38.991 38.000 0.125 0.000 1.348 166 I HN 0.226 nan 8.210 nan 0.000 0.570 167 T N 3.381 118.035 114.554 0.167 0.000 2.955 167 T HA 0.268 4.660 4.350 0.069 0.000 0.251 167 T C 0.455 175.106 174.700 -0.082 0.000 1.002 167 T CA -0.046 62.115 62.100 0.103 0.000 0.970 167 T CB 0.010 69.002 68.868 0.207 0.000 1.091 167 T HN 0.674 nan 8.240 nan 0.000 0.495 168 H N -0.395 118.772 119.070 0.161 0.000 2.894 168 H HA 0.530 5.127 4.556 0.068 0.000 0.367 168 H C -2.124 173.348 175.328 0.240 0.000 1.144 168 H CA -0.864 55.287 56.048 0.171 0.000 1.180 168 H CB 2.257 32.089 29.762 0.117 0.000 1.758 168 H HN 0.204 nan 8.280 nan 0.000 0.541 169 F N 2.711 122.772 119.950 0.184 0.000 2.507 169 F HA 0.463 5.029 4.527 0.065 0.000 0.325 169 F C -1.400 174.483 175.800 0.138 0.000 1.116 169 F CA -0.604 57.486 58.000 0.151 0.000 0.930 169 F CB 1.193 40.269 39.000 0.126 0.000 1.146 169 F HN 0.185 nan 8.300 nan 0.000 0.447 170 V N 4.749 124.268 119.914 -0.658 0.000 2.487 170 V HA 0.646 4.808 4.120 0.069 0.000 0.298 170 V C -0.766 174.936 176.094 -0.654 0.000 1.028 170 V CA -0.602 61.429 62.300 -0.448 0.000 0.860 170 V CB 1.535 33.246 31.823 -0.188 0.000 0.991 170 V HN 0.810 nan 8.190 nan 0.000 0.427 171 S N 3.234 118.705 115.700 -0.381 0.000 2.575 171 S HA 0.537 5.049 4.470 0.069 0.000 0.278 171 S C -0.456 174.113 174.600 -0.051 0.000 1.139 171 S CA -0.439 57.626 58.200 -0.226 0.000 0.954 171 S CB 1.840 64.977 63.200 -0.105 0.000 1.054 171 S HN 0.667 nan 8.310 nan 0.000 0.483 172 S N 4.870 120.554 115.700 -0.026 0.000 2.505 172 S HA 0.351 4.863 4.470 0.069 0.000 0.276 172 S C -0.009 174.631 174.600 0.066 0.000 1.274 172 S CA -0.224 57.986 58.200 0.017 0.000 1.053 172 S CB 0.163 63.369 63.200 0.009 0.000 0.919 172 S HN 0.724 nan 8.310 nan 0.000 0.490 173 M N 3.387 123.048 119.600 0.101 0.000 2.108 173 M HA 0.355 4.876 4.480 0.069 0.000 0.354 173 M C 1.163 177.604 176.300 0.236 0.000 1.229 173 M CA -0.399 55.004 55.300 0.171 0.000 1.081 173 M CB 1.110 33.824 32.600 0.189 0.000 1.606 173 M HN 0.827 nan 8.290 nan 0.000 0.467 174 G N 0.817 109.783 108.800 0.276 0.000 2.495 174 G HA2 0.005 4.007 3.960 0.069 0.000 0.219 174 G HA3 0.005 4.007 3.960 0.069 0.000 0.219 174 G C 1.191 176.438 174.900 0.578 0.000 1.875 174 G CA 0.525 45.849 45.100 0.374 0.000 0.757 174 G HN 0.630 nan 8.290 nan 0.000 0.682 175 T N -1.542 113.239 114.554 0.379 0.000 3.023 175 T HA 0.064 4.455 4.350 0.069 0.000 0.266 175 T C 1.648 176.490 174.700 0.238 0.000 1.093 175 T CA 2.550 64.853 62.100 0.338 0.000 1.129 175 T CB -0.490 68.395 68.868 0.028 0.000 0.899 175 T HN 1.667 nan 8.240 nan 0.000 0.491 176 T N -2.955 111.734 114.554 0.225 0.000 5.686 176 T HA -0.179 4.213 4.350 0.069 0.000 0.270 176 T C 1.605 176.414 174.700 0.181 0.000 2.203 176 T CA 1.179 63.422 62.100 0.238 0.000 3.730 176 T CB -2.394 66.700 68.868 0.377 0.000 0.770 176 T HN 0.776 nan 8.240 nan 0.000 1.144 177 G N 0.978 109.860 108.800 0.136 0.000 2.418 177 G HA2 -0.047 3.954 3.960 0.069 0.000 0.217 177 G HA3 -0.047 3.954 3.960 0.069 0.000 0.217 177 G C 1.414 176.352 174.900 0.062 0.000 1.158 177 G CA 1.638 46.825 45.100 0.146 0.000 0.771 177 G HN 0.690 nan 8.290 nan 0.000 0.545 178 T N 0.883 115.318 114.554 -0.198 0.000 2.708 178 T HA -0.081 4.311 4.350 0.069 0.000 0.266 178 T C 2.272 176.943 174.700 -0.048 0.000 1.037 178 T CA 1.048 62.821 62.100 -0.545 0.000 1.146 178 T CB -0.135 68.500 68.868 -0.388 0.000 0.865 178 T HN 0.242 nan 8.240 nan 0.000 0.435 179 I N 0.638 121.289 120.570 0.135 0.000 2.315 179 I HA -0.185 4.027 4.170 0.069 0.000 0.248 179 I C 2.326 178.541 176.117 0.164 0.000 1.117 179 I CA 1.166 62.634 61.300 0.280 0.000 1.404 179 I CB -0.193 37.988 38.000 0.302 0.000 1.071 179 I HN 0.225 nan 8.210 nan 0.000 0.419 180 T N 0.418 115.044 114.554 0.120 0.000 2.674 180 T HA -0.119 4.272 4.350 0.069 0.000 0.265 180 T C 1.690 176.427 174.700 0.062 0.000 1.039 180 T CA 1.514 63.646 62.100 0.054 0.000 1.150 180 T CB -0.852 68.047 68.868 0.051 0.000 0.864 180 T HN 0.603 nan 8.240 nan 0.000 0.427 181 G N 0.855 109.730 108.800 0.124 0.000 2.421 181 G HA2 -0.168 3.833 3.960 0.069 0.000 0.216 181 G HA3 -0.168 3.833 3.960 0.069 0.000 0.216 181 G C 1.724 176.732 174.900 0.180 0.000 1.171 181 G CA 0.870 46.087 45.100 0.196 0.000 0.775 181 G HN 0.427 nan 8.290 nan 0.000 0.543 182 V N 0.697 120.647 119.914 0.060 0.000 2.407 182 V HA -0.165 3.997 4.120 0.069 0.000 0.248 182 V C 3.032 179.078 176.094 -0.081 0.000 1.055 182 V CA 2.180 64.414 62.300 -0.109 0.000 1.049 182 V CB -0.211 31.277 31.823 -0.559 0.000 0.662 182 V HN 0.483 nan 8.190 nan 0.000 0.455 183 S N -0.281 115.393 115.700 -0.042 0.000 2.356 183 S HA -0.253 4.259 4.470 0.069 0.000 0.223 183 S C 2.238 176.830 174.600 -0.013 0.000 1.032 183 S CA 1.864 60.052 58.200 -0.021 0.000 1.005 183 S CB -0.353 62.855 63.200 0.014 0.000 0.867 183 S HN 0.544 nan 8.310 nan 0.000 0.449 184 R N -0.743 119.771 120.500 0.024 0.000 2.103 184 R HA -0.165 4.217 4.340 0.069 0.000 0.242 184 R C 2.152 178.521 176.300 0.116 0.000 1.142 184 R CA 2.071 58.176 56.100 0.009 0.000 0.960 184 R CB -0.611 29.642 30.300 -0.078 0.000 0.858 184 R HN 0.572 nan 8.270 nan 0.000 0.439 185 F N 0.744 120.786 119.950 0.154 0.000 2.163 185 F HA -0.057 4.513 4.527 0.073 0.000 0.297 185 F C 1.787 177.489 175.800 -0.163 0.000 1.094 185 F CA 1.162 59.194 58.000 0.054 0.000 1.290 185 F CB -0.020 38.928 39.000 -0.086 0.000 1.017 185 F HN -0.020 nan 8.300 nan 0.000 0.483 186 L N -0.038 121.039 121.223 -0.243 0.000 2.141 186 L HA -0.151 4.231 4.340 0.069 0.000 0.209 186 L C 2.530 179.159 176.870 -0.402 0.000 1.094 186 L CA 0.682 55.295 54.840 -0.377 0.000 0.763 186 L CB -0.624 41.359 42.059 -0.127 0.000 0.908 186 L HN 0.016 nan 8.230 nan 0.000 0.437 187 R N 0.664 121.006 120.500 -0.263 0.000 2.152 187 R HA -0.148 4.234 4.340 0.069 0.000 0.232 187 R C 1.733 177.869 176.300 -0.274 0.000 1.117 187 R CA 0.979 56.950 56.100 -0.215 0.000 0.981 187 R CB -0.493 29.721 30.300 -0.143 0.000 0.870 187 R HN 0.537 nan 8.270 nan 0.000 0.451 188 E N 0.730 120.703 120.200 -0.378 0.000 2.516 188 E HA -0.079 4.313 4.350 0.069 0.000 0.199 188 E C 0.097 176.428 176.600 -0.449 0.000 1.069 188 E CA 0.331 56.504 56.400 -0.379 0.000 0.876 188 E CB 0.182 29.633 29.700 -0.415 0.000 0.843 188 E HN 0.231 nan 8.360 nan 0.000 0.530 189 Q N 0.328 119.796 119.800 -0.554 0.000 2.227 189 Q HA 0.124 4.505 4.340 0.069 0.000 0.245 189 Q C 0.737 176.577 176.000 -0.266 0.000 0.926 189 Q CA 0.014 55.494 55.803 -0.538 0.000 0.895 189 Q CB 1.233 29.396 28.738 -0.959 0.000 1.230 189 Q HN 0.095 nan 8.270 nan 0.000 0.450 190 E N 1.346 121.458 120.200 -0.148 0.000 2.017 190 E HA -0.124 4.267 4.350 0.069 0.000 0.193 190 E C 0.139 176.722 176.600 -0.028 0.000 0.997 190 E CA 0.754 57.117 56.400 -0.063 0.000 0.804 190 E CB 0.208 29.901 29.700 -0.013 0.000 0.757 190 E HN 0.364 nan 8.360 nan 0.000 0.448 191 K N 1.963 122.388 120.400 0.041 0.000 2.484 191 K HA 0.013 4.375 4.320 0.069 0.000 0.280 191 K C -2.477 174.145 176.600 0.037 0.000 1.013 191 K CA -1.161 55.179 56.287 0.088 0.000 1.029 191 K CB 0.529 33.171 32.500 0.236 0.000 0.902 191 K HN -0.164 nan 8.250 nan 0.000 0.481 192 P HA 0.124 nan 4.420 nan 0.000 0.274 192 P C -1.350 175.951 177.300 0.001 0.000 1.231 192 P CA -0.561 62.532 63.100 -0.011 0.000 0.790 192 P CB 1.050 32.741 31.700 -0.015 0.000 0.951 193 V N 1.591 121.492 119.914 -0.021 0.000 2.668 193 V HA 0.241 4.402 4.120 0.069 0.000 0.304 193 V C -0.220 175.846 176.094 -0.046 0.000 1.071 193 V CA -0.535 61.756 62.300 -0.015 0.000 0.894 193 V CB 2.126 33.988 31.823 0.064 0.000 1.008 193 V HN 0.467 nan 8.190 nan 0.000 0.425 194 T N 6.280 120.745 114.554 -0.149 0.000 2.814 194 T HA 0.458 4.849 4.350 0.069 0.000 0.297 194 T C -0.089 174.651 174.700 0.066 0.000 0.956 194 T CA -0.053 61.995 62.100 -0.085 0.000 1.123 194 T CB 0.317 69.060 68.868 -0.208 0.000 0.902 194 T HN 0.307 nan 8.240 nan 0.000 0.528 195 I N 4.290 124.927 120.570 0.112 0.000 2.312 195 I HA 0.318 4.530 4.170 0.069 0.000 0.290 195 I C -0.161 176.060 176.117 0.174 0.000 1.008 195 I CA -0.771 60.648 61.300 0.198 0.000 1.226 195 I CB 1.107 39.214 38.000 0.177 0.000 1.371 195 I HN 0.320 nan 8.210 nan 0.000 0.468 196 V N 5.879 125.894 119.914 0.168 0.000 2.378 196 V HA 0.634 4.795 4.120 0.069 0.000 0.288 196 V C 0.646 176.790 176.094 0.083 0.000 1.016 196 V CA -0.568 61.801 62.300 0.116 0.000 0.840 196 V CB 1.502 33.382 31.823 0.096 0.000 0.994 196 V HN 0.893 nan 8.190 nan 0.000 0.431 197 G N 4.577 113.445 108.800 0.113 0.000 2.412 197 G HA2 0.760 4.761 3.960 0.069 0.000 0.318 197 G HA3 0.760 4.761 3.960 0.069 0.000 0.318 197 G C -1.004 173.939 174.900 0.071 0.000 1.146 197 G CA -0.607 44.559 45.100 0.110 0.000 0.882 197 G HN 0.580 nan 8.290 nan 0.000 0.501 198 L N 0.579 121.832 121.223 0.050 0.000 2.362 198 L HA 0.619 5.000 4.340 0.069 0.000 0.271 198 L C -0.121 176.768 176.870 0.030 0.000 1.002 198 L CA -0.881 53.976 54.840 0.029 0.000 0.818 198 L CB 2.269 44.331 42.059 0.004 0.000 1.298 198 L HN 0.740 nan 8.230 nan 0.000 0.420 199 Q N 1.928 121.736 119.800 0.013 0.000 2.421 199 Q HA 0.629 5.011 4.340 0.069 0.000 0.280 199 Q C -2.949 173.030 176.000 -0.036 0.000 1.085 199 Q CA -2.156 53.642 55.803 -0.008 0.000 0.807 199 Q CB 2.833 31.568 28.738 -0.004 0.000 1.405 199 Q HN 0.214 nan 8.270 nan 0.000 0.419 200 P HA 0.038 nan 4.420 nan 0.000 0.275 200 P C -0.647 176.599 177.300 -0.090 0.000 1.228 200 P CA 0.040 63.085 63.100 -0.091 0.000 0.786 200 P CB 0.846 32.474 31.700 -0.120 0.000 0.927 201 E N 1.202 121.344 120.200 -0.096 0.000 2.418 201 E HA -0.008 4.384 4.350 0.069 0.000 0.261 201 E C 0.150 176.692 176.600 -0.098 0.000 1.070 201 E CA -0.082 56.274 56.400 -0.074 0.000 0.931 201 E CB 0.375 30.039 29.700 -0.061 0.000 0.954 201 E HN 0.395 nan 8.360 nan 0.000 0.439 202 E N 0.499 120.661 120.200 -0.064 0.000 2.465 202 E HA -0.000 4.391 4.350 0.069 0.000 0.260 202 E C 0.747 177.299 176.600 -0.080 0.000 0.980 202 E CA 0.758 57.117 56.400 -0.068 0.000 0.927 202 E CB 0.571 30.245 29.700 -0.042 0.000 0.934 202 E HN 0.857 nan 8.360 nan 0.000 0.459 203 G N 2.979 111.723 108.800 -0.092 0.000 2.299 203 G HA2 -0.297 3.704 3.960 0.069 0.000 0.237 203 G HA3 -0.297 3.704 3.960 0.069 0.000 0.237 203 G C 0.490 175.308 174.900 -0.137 0.000 1.027 203 G CA 0.150 45.195 45.100 -0.092 0.000 0.619 203 G HN 0.501 nan 8.290 nan 0.000 0.513 204 S N 0.413 115.991 115.700 -0.203 0.000 2.549 204 S HA 0.527 5.039 4.470 0.069 0.000 0.279 204 S C 0.356 174.850 174.600 -0.177 0.000 1.321 204 S CA 0.767 58.802 58.200 -0.275 0.000 1.054 204 S CB 1.526 64.504 63.200 -0.370 0.000 0.899 204 S HN 0.984 nan 8.310 nan 0.000 0.497 205 S N 3.614 119.226 115.700 -0.146 0.000 2.594 205 S HA 0.551 5.062 4.470 0.069 0.000 0.322 205 S C -0.700 173.854 174.600 -0.077 0.000 1.085 205 S CA -0.733 57.407 58.200 -0.100 0.000 1.116 205 S CB -0.256 62.900 63.200 -0.073 0.000 0.979 205 S HN 0.594 nan 8.310 nan 0.000 0.465 206 I N 6.413 126.942 120.570 -0.069 0.000 2.437 206 I HA 0.338 4.550 4.170 0.069 0.000 0.279 206 I C -2.337 173.781 176.117 0.000 0.000 1.028 206 I CA -2.460 58.818 61.300 -0.037 0.000 1.142 206 I CB 1.948 39.917 38.000 -0.051 0.000 1.266 206 I HN 0.416 nan 8.210 nan 0.000 0.461 207 P HA 0.004 nan 4.420 nan 0.000 0.261 207 P C 0.964 178.324 177.300 0.099 0.000 1.173 207 P CA 0.971 64.124 63.100 0.088 0.000 0.760 207 P CB 0.551 32.362 31.700 0.185 0.000 0.783 208 G N 2.160 111.004 108.800 0.073 0.000 2.284 208 G HA2 -0.218 3.784 3.960 0.069 0.000 0.230 208 G HA3 -0.218 3.784 3.960 0.069 0.000 0.230 208 G C 0.200 175.150 174.900 0.084 0.000 1.021 208 G CA 0.268 45.421 45.100 0.087 0.000 0.619 208 G HN 0.681 nan 8.290 nan 0.000 0.510 209 I N -1.864 118.730 120.570 0.041 0.000 3.294 209 I HA 1.007 5.219 4.170 0.069 0.000 0.311 209 I C -0.292 175.766 176.117 -0.098 0.000 1.111 209 I CA -1.405 59.908 61.300 0.021 0.000 0.976 209 I CB 2.169 40.182 38.000 0.021 0.000 1.260 209 I HN 0.518 nan 8.210 nan 0.000 0.474 210 R N 1.093 121.452 120.500 -0.236 0.000 2.690 210 R HA 0.482 4.863 4.340 0.069 0.000 0.269 210 R C -1.606 174.359 176.300 -0.558 0.000 1.037 210 R CA -1.016 54.820 56.100 -0.441 0.000 0.877 210 R CB 1.511 31.402 30.300 -0.680 0.000 1.255 210 R HN 0.772 nan 8.270 nan 0.000 0.467 211 R N 1.814 122.046 120.500 -0.448 0.000 2.216 211 R HA 0.200 4.581 4.340 0.069 0.000 0.332 211 R C -1.108 174.951 176.300 -0.401 0.000 1.056 211 R CA -0.347 55.563 56.100 -0.316 0.000 0.901 211 R CB 0.547 30.738 30.300 -0.182 0.000 1.039 211 R HN 0.556 nan 8.270 nan 0.000 0.456 212 W N 6.131 127.383 121.300 -0.079 0.000 2.315 212 W HA 0.285 4.985 4.660 0.067 0.000 0.316 212 W C -1.664 174.827 176.519 -0.045 0.000 1.211 212 W CA -2.127 55.171 57.345 -0.079 0.000 1.201 212 W CB 0.701 30.086 29.460 -0.125 0.000 1.184 212 W HN 0.463 nan 8.180 nan 0.000 0.544 213 P HA -0.060 nan 4.420 nan 0.000 0.261 213 P C 0.717 178.147 177.300 0.216 0.000 1.183 213 P CA 0.582 63.789 63.100 0.180 0.000 0.761 213 P CB 0.749 32.547 31.700 0.164 0.000 0.785 214 A N 4.726 127.628 122.820 0.138 0.000 1.957 214 A HA -0.305 4.057 4.320 0.069 0.000 0.224 214 A C 1.284 178.936 177.584 0.113 0.000 1.287 214 A CA 2.031 54.133 52.037 0.108 0.000 0.682 214 A CB -0.927 18.124 19.000 0.085 0.000 0.833 214 A HN 0.711 nan 8.150 nan 0.000 0.482 215 E N -2.980 117.329 120.200 0.181 0.000 2.585 215 E HA 0.243 4.635 4.350 0.069 0.000 0.206 215 E C -0.970 175.571 176.600 -0.099 0.000 1.007 215 E CA -0.134 56.313 56.400 0.079 0.000 1.028 215 E CB 0.310 30.066 29.700 0.092 0.000 1.087 215 E HN 0.729 nan 8.360 nan 0.000 0.455 216 Y N 0.275 120.586 120.300 0.018 0.000 2.629 216 Y HA 0.241 4.832 4.550 0.068 0.000 0.282 216 Y C 0.075 175.929 175.900 -0.077 0.000 0.994 216 Y CA -0.689 57.413 58.100 0.003 0.000 1.126 216 Y CB 0.409 38.902 38.460 0.055 0.000 1.187 216 Y HN 0.057 nan 8.280 nan 0.000 0.600 217 M N 2.533 122.042 119.600 -0.151 0.000 2.245 217 M HA 0.185 4.706 4.480 0.069 0.000 0.330 217 M C -2.090 173.875 176.300 -0.557 0.000 1.098 217 M CA -1.901 53.126 55.300 -0.454 0.000 1.172 217 M CB -0.154 32.226 32.600 -0.368 0.000 1.467 217 M HN 0.108 nan 8.290 nan 0.000 0.454 218 P HA 0.041 nan 4.420 nan 0.000 0.268 218 P C 0.772 177.974 177.300 -0.163 0.000 1.208 218 P CA 0.058 62.846 63.100 -0.520 0.000 0.777 218 P CB 0.124 31.580 31.700 -0.406 0.000 0.875 219 G N 2.312 111.063 108.800 -0.082 0.000 2.475 219 G HA2 -0.256 3.746 3.960 0.069 0.000 0.220 219 G HA3 -0.256 3.746 3.960 0.069 0.000 0.220 219 G C 1.300 176.205 174.900 0.009 0.000 1.125 219 G CA 0.744 45.826 45.100 -0.029 0.000 0.755 219 G HN 0.711 nan 8.290 nan 0.000 0.565 220 I N -2.619 117.975 120.570 0.039 0.000 3.176 220 I HA 0.312 4.524 4.170 0.069 0.000 0.275 220 I C 0.943 177.095 176.117 0.058 0.000 1.298 220 I CA -0.474 60.852 61.300 0.044 0.000 1.445 220 I CB -0.301 37.737 38.000 0.063 0.000 1.075 220 I HN -0.001 nan 8.210 nan 0.000 0.482 221 F N 3.826 123.734 119.950 -0.069 0.000 2.484 221 F HA 0.285 4.853 4.527 0.068 0.000 0.360 221 F C 0.386 176.156 175.800 -0.050 0.000 1.101 221 F CA -0.099 57.864 58.000 -0.062 0.000 1.251 221 F CB 0.414 39.349 39.000 -0.108 0.000 1.132 221 F HN 0.049 nan 8.300 nan 0.000 0.570 222 N N 4.809 122.924 118.700 -0.975 0.000 2.648 222 N HA 0.246 5.027 4.740 0.069 0.000 0.261 222 N C 0.367 175.368 175.510 -0.848 0.000 1.138 222 N CA 0.231 52.889 53.050 -0.654 0.000 0.804 222 N CB 1.287 39.563 38.487 -0.351 0.000 1.237 222 N HN 0.790 nan 8.380 nan 0.000 0.532 223 A N 2.038 124.422 122.820 -0.727 0.000 2.009 223 A HA -0.245 4.116 4.320 0.069 0.000 0.222 223 A C 1.938 179.414 177.584 -0.180 0.000 1.175 223 A CA 2.492 54.341 52.037 -0.313 0.000 0.651 223 A CB -0.609 18.416 19.000 0.043 0.000 0.815 223 A HN 0.748 nan 8.150 nan 0.000 0.459 224 S N -1.081 114.513 115.700 -0.177 0.000 2.561 224 S HA 0.173 4.685 4.470 0.069 0.000 0.225 224 S C 1.440 175.975 174.600 -0.108 0.000 0.977 224 S CA 0.845 58.982 58.200 -0.106 0.000 0.926 224 S CB -0.361 62.783 63.200 -0.093 0.000 0.769 224 S HN 0.477 nan 8.310 nan 0.000 0.533 225 L N 1.043 122.168 121.223 -0.165 0.000 2.529 225 L HA 0.302 4.683 4.340 0.069 0.000 0.223 225 L C -0.168 176.674 176.870 -0.046 0.000 1.113 225 L CA 0.031 54.802 54.840 -0.116 0.000 0.861 225 L CB 0.349 42.316 42.059 -0.154 0.000 1.012 225 L HN 0.202 nan 8.230 nan 0.000 0.461 226 V N 0.218 120.112 119.914 -0.034 0.000 2.347 226 V HA 0.116 4.277 4.120 0.069 0.000 0.280 226 V C 0.417 176.557 176.094 0.077 0.000 1.021 226 V CA -0.487 61.858 62.300 0.075 0.000 0.847 226 V CB 1.451 33.383 31.823 0.181 0.000 0.990 226 V HN 0.118 nan 8.190 nan 0.000 0.444 227 D N 3.073 123.520 120.400 0.079 0.000 2.149 227 D HA 0.010 4.692 4.640 0.069 0.000 0.201 227 D C 0.535 176.885 176.300 0.083 0.000 0.972 227 D CA 1.176 55.217 54.000 0.068 0.000 0.835 227 D CB 0.756 41.591 40.800 0.059 0.000 0.966 227 D HN 0.681 nan 8.370 nan 0.000 0.476 228 E N -0.419 119.843 120.200 0.103 0.000 2.356 228 E HA 0.485 4.877 4.350 0.069 0.000 0.275 228 E C -1.299 175.366 176.600 0.108 0.000 0.904 228 E CA -0.615 55.845 56.400 0.098 0.000 0.757 228 E CB 3.460 33.215 29.700 0.092 0.000 1.232 228 E HN -0.278 nan 8.360 nan 0.000 0.442 229 V N 3.006 122.978 119.914 0.096 0.000 2.483 229 V HA 0.355 4.516 4.120 0.069 0.000 0.297 229 V C -1.023 175.108 176.094 0.062 0.000 1.027 229 V CA -0.728 61.626 62.300 0.090 0.000 0.855 229 V CB 1.167 33.049 31.823 0.097 0.000 0.995 229 V HN 0.446 nan 8.190 nan 0.000 0.424 230 L N 3.673 124.926 121.223 0.051 0.000 2.334 230 L HA 0.661 5.042 4.340 0.069 0.000 0.272 230 L C -0.212 176.672 176.870 0.025 0.000 1.020 230 L CA -0.295 54.566 54.840 0.035 0.000 0.812 230 L CB 1.617 43.693 42.059 0.030 0.000 1.264 230 L HN 0.528 nan 8.230 nan 0.000 0.439 231 D N 1.548 121.960 120.400 0.020 0.000 2.175 231 D HA 0.567 5.248 4.640 0.069 0.000 0.248 231 D C -0.567 175.740 176.300 0.013 0.000 1.047 231 D CA -0.008 53.998 54.000 0.010 0.000 0.883 231 D CB 1.418 42.225 40.800 0.012 0.000 1.180 231 D HN 0.077 nan 8.370 nan 0.000 0.438 232 I N 1.924 122.494 120.570 -0.000 0.000 2.498 232 I HA 0.116 4.328 4.170 0.069 0.000 0.290 232 I C -0.084 176.034 176.117 0.002 0.000 1.032 232 I CA -0.586 60.719 61.300 0.010 0.000 1.073 232 I CB 1.613 39.609 38.000 -0.007 0.000 1.251 232 I HN 0.410 nan 8.210 nan 0.000 0.426 233 H N 5.788 124.841 119.070 -0.029 0.000 2.646 233 H HA 0.087 4.684 4.556 0.069 0.000 0.325 233 H C 0.957 176.262 175.328 -0.038 0.000 1.075 233 H CA 0.459 56.488 56.048 -0.031 0.000 1.421 233 H CB 1.510 31.255 29.762 -0.028 0.000 1.461 233 H HN 0.726 nan 8.280 nan 0.000 0.525 234 Q N 4.369 123.961 119.800 -0.347 0.000 2.082 234 Q HA -0.296 4.085 4.340 0.069 0.000 0.211 234 Q C 1.548 177.590 176.000 0.070 0.000 1.002 234 Q CA 2.197 57.921 55.803 -0.131 0.000 0.868 234 Q CB -0.075 28.540 28.738 -0.205 0.000 0.931 234 Q HN 0.731 nan 8.270 nan 0.000 0.414 235 N N 0.007 118.914 118.700 0.345 0.000 2.104 235 N HA -0.196 4.586 4.740 0.069 0.000 0.190 235 N C 1.472 177.031 175.510 0.083 0.000 1.024 235 N CA 1.684 54.850 53.050 0.192 0.000 0.853 235 N CB -0.278 38.298 38.487 0.148 0.000 1.008 235 N HN 0.357 nan 8.380 nan 0.000 0.424 236 D N 0.288 120.757 120.400 0.115 0.000 2.144 236 D HA -0.020 4.661 4.640 0.069 0.000 0.200 236 D C 1.785 178.087 176.300 0.003 0.000 0.978 236 D CA 1.202 55.223 54.000 0.035 0.000 0.833 236 D CB -0.156 40.673 40.800 0.048 0.000 0.961 236 D HN 0.321 nan 8.370 nan 0.000 0.470 237 A N 0.560 123.381 122.820 0.001 0.000 1.873 237 A HA -0.150 4.211 4.320 0.069 0.000 0.215 237 A C 2.132 179.671 177.584 -0.076 0.000 1.186 237 A CA 1.581 53.594 52.037 -0.040 0.000 0.616 237 A CB -0.641 18.329 19.000 -0.049 0.000 0.823 237 A HN 0.313 nan 8.150 nan 0.000 0.442 238 E N 0.014 120.166 120.200 -0.079 0.000 2.110 238 E HA -0.171 4.220 4.350 0.069 0.000 0.193 238 E C 1.705 178.228 176.600 -0.128 0.000 0.988 238 E CA 1.081 57.400 56.400 -0.136 0.000 0.804 238 E CB -0.191 29.439 29.700 -0.116 0.000 0.745 238 E HN 0.532 nan 8.360 nan 0.000 0.458 239 N N 0.231 118.887 118.700 -0.073 0.000 2.106 239 N HA -0.083 4.699 4.740 0.069 0.000 0.188 239 N C 1.876 177.357 175.510 -0.048 0.000 1.029 239 N CA 1.385 54.401 53.050 -0.057 0.000 0.848 239 N CB -0.476 37.989 38.487 -0.036 0.000 1.007 239 N HN 0.089 nan 8.380 nan 0.000 0.423 240 T N 2.012 116.540 114.554 -0.044 0.000 2.788 240 T HA -0.102 4.290 4.350 0.069 0.000 0.268 240 T C 1.897 176.579 174.700 -0.030 0.000 1.044 240 T CA 0.839 62.920 62.100 -0.032 0.000 1.139 240 T CB -0.099 68.751 68.868 -0.030 0.000 0.867 240 T HN 0.267 nan 8.240 nan 0.000 0.454 241 M N 1.051 120.611 119.600 -0.068 0.000 2.080 241 M HA -0.149 4.373 4.480 0.069 0.000 0.260 241 M C 2.345 178.656 176.300 0.019 0.000 1.068 241 M CA 1.734 56.993 55.300 -0.068 0.000 1.109 241 M CB -0.146 32.332 32.600 -0.203 0.000 1.342 241 M HN 0.057 nan 8.290 nan 0.000 0.405 242 R N -0.348 120.125 120.500 -0.045 0.000 2.115 242 R HA -0.158 4.223 4.340 0.069 0.000 0.230 242 R C 2.083 178.444 176.300 0.102 0.000 1.111 242 R CA 1.540 57.680 56.100 0.067 0.000 0.976 242 R CB -0.300 29.986 30.300 -0.023 0.000 0.870 242 R HN 0.419 nan 8.270 nan 0.000 0.445 243 E N 1.006 121.233 120.200 0.045 0.000 2.150 243 E HA -0.090 4.301 4.350 0.069 0.000 0.193 243 E C 1.768 178.398 176.600 0.050 0.000 0.985 243 E CA 0.868 57.291 56.400 0.037 0.000 0.814 243 E CB -0.075 29.630 29.700 0.010 0.000 0.752 243 E HN 0.217 nan 8.360 nan 0.000 0.466 244 L N -0.379 120.881 121.223 0.062 0.000 2.046 244 L HA -0.151 4.231 4.340 0.069 0.000 0.208 244 L C 2.389 179.319 176.870 0.099 0.000 1.077 244 L CA 1.251 56.130 54.840 0.065 0.000 0.747 244 L CB -0.462 41.635 42.059 0.063 0.000 0.896 244 L HN 0.197 nan 8.230 nan 0.000 0.432 245 A N -0.668 122.253 122.820 0.169 0.000 1.873 245 A HA -0.132 4.229 4.320 0.069 0.000 0.215 245 A C 2.286 179.925 177.584 0.092 0.000 1.186 245 A CA 1.708 53.852 52.037 0.179 0.000 0.616 245 A CB -0.776 18.411 19.000 0.311 0.000 0.823 245 A HN 0.179 nan 8.150 nan 0.000 0.442 246 V N -0.228 119.739 119.914 0.088 0.000 2.379 246 V HA -0.180 3.981 4.120 0.069 0.000 0.245 246 V C 2.490 178.599 176.094 0.026 0.000 1.044 246 V CA 2.160 64.489 62.300 0.048 0.000 1.036 246 V CB -0.708 31.145 31.823 0.049 0.000 0.664 246 V HN 0.528 nan 8.190 nan 0.000 0.453 247 R N -0.736 119.779 120.500 0.025 0.000 2.265 247 R HA 0.131 4.513 4.340 0.069 0.000 0.194 247 R C 1.509 177.810 176.300 0.001 0.000 0.931 247 R CA 0.311 56.416 56.100 0.008 0.000 1.032 247 R CB 0.293 30.595 30.300 0.002 0.000 0.980 247 R HN 0.434 nan 8.270 nan 0.000 0.497 248 E N -0.716 119.490 120.200 0.010 0.000 2.541 248 E HA 0.133 4.525 4.350 0.069 0.000 0.219 248 E C 0.788 177.395 176.600 0.011 0.000 0.922 248 E CA 0.533 56.934 56.400 0.001 0.000 1.095 248 E CB 1.523 31.222 29.700 -0.002 0.000 1.112 248 E HN 0.350 nan 8.360 nan 0.000 0.516 249 G N 2.323 111.137 108.800 0.024 0.000 2.143 249 G HA2 -0.275 3.726 3.960 0.069 0.000 0.248 249 G HA3 -0.275 3.726 3.960 0.069 0.000 0.248 249 G C 0.277 175.210 174.900 0.054 0.000 0.991 249 G CA 0.311 45.425 45.100 0.023 0.000 0.689 249 G HN 0.249 nan 8.290 nan 0.000 0.522 250 I N 0.655 121.272 120.570 0.079 0.000 2.330 250 I HA 0.381 4.592 4.170 0.069 0.000 0.286 250 I C 0.021 176.251 176.117 0.188 0.000 1.025 250 I CA -0.836 60.528 61.300 0.106 0.000 1.197 250 I CB 0.954 38.993 38.000 0.066 0.000 1.358 250 I HN 0.155 nan 8.210 nan 0.000 0.467 251 F N 8.503 128.452 119.950 -0.001 0.000 2.368 251 F HA 0.425 4.977 4.527 0.041 0.000 0.362 251 F C 0.506 176.313 175.800 0.013 0.000 1.137 251 F CA -0.587 57.398 58.000 -0.024 0.000 1.161 251 F CB 0.229 39.162 39.000 -0.111 0.000 1.265 251 F HN 0.621 nan 8.300 nan 0.000 0.530 252 C N 2.981 122.209 119.300 -0.120 0.000 3.235 252 C HA 0.984 5.485 4.460 0.069 0.000 0.351 252 C C 0.696 175.495 174.990 -0.317 0.000 1.520 252 C CA -0.391 58.504 59.018 -0.206 0.000 1.474 252 C CB 0.879 28.574 27.740 -0.075 0.000 2.019 252 C HN 0.885 nan 8.230 nan 0.000 0.446 253 G N -0.058 108.486 108.800 -0.426 0.000 2.535 253 G HA2 0.476 4.477 3.960 0.069 0.000 0.303 253 G HA3 0.476 4.477 3.960 0.069 0.000 0.303 253 G C 0.677 175.222 174.900 -0.590 0.000 1.237 253 G CA 0.035 44.548 45.100 -0.977 0.000 0.986 253 G HN 1.021 nan 8.290 nan 0.000 0.494 254 V N 0.769 120.298 119.914 -0.641 0.000 2.287 254 V HA -0.216 3.946 4.120 0.069 0.000 0.248 254 V C 3.229 179.228 176.094 -0.159 0.000 1.053 254 V CA 2.676 64.802 62.300 -0.290 0.000 1.027 254 V CB -0.840 30.889 31.823 -0.157 0.000 0.646 254 V HN 0.844 nan 8.190 nan 0.000 0.447 255 S N -0.315 115.323 115.700 -0.103 0.000 2.442 255 S HA -0.165 4.347 4.470 0.069 0.000 0.236 255 S C 1.965 176.532 174.600 -0.055 0.000 1.007 255 S CA 1.554 59.726 58.200 -0.047 0.000 0.965 255 S CB -0.416 62.788 63.200 0.006 0.000 0.773 255 S HN 0.521 nan 8.310 nan 0.000 0.504 256 S N 1.716 117.366 115.700 -0.083 0.000 2.371 256 S HA 0.133 4.645 4.470 0.069 0.000 0.224 256 S C 2.167 176.730 174.600 -0.062 0.000 1.029 256 S CA 0.875 59.037 58.200 -0.063 0.000 0.978 256 S CB -1.062 62.096 63.200 -0.071 0.000 0.833 256 S HN 0.741 nan 8.310 nan 0.000 0.466 257 G N 1.459 110.206 108.800 -0.087 0.000 2.440 257 G HA2 -0.088 3.913 3.960 0.069 0.000 0.218 257 G HA3 -0.088 3.913 3.960 0.069 0.000 0.218 257 G C 1.449 176.317 174.900 -0.053 0.000 1.154 257 G CA 0.975 46.033 45.100 -0.069 0.000 0.767 257 G HN 0.553 nan 8.290 nan 0.000 0.552 258 G N 1.095 109.861 108.800 -0.056 0.000 2.440 258 G HA2 0.022 4.023 3.960 0.069 0.000 0.218 258 G HA3 0.022 4.023 3.960 0.069 0.000 0.218 258 G C 2.047 176.925 174.900 -0.036 0.000 1.154 258 G CA 1.559 46.635 45.100 -0.040 0.000 0.767 258 G HN 0.655 nan 8.290 nan 0.000 0.552 259 A N -0.021 122.774 122.820 -0.042 0.000 1.902 259 A HA 0.109 4.471 4.320 0.069 0.000 0.217 259 A C 2.582 180.140 177.584 -0.044 0.000 1.181 259 A CA 1.776 53.783 52.037 -0.050 0.000 0.623 259 A CB -0.530 18.435 19.000 -0.059 0.000 0.818 259 A HN 0.259 nan 8.150 nan 0.000 0.443 260 V N -0.245 119.648 119.914 -0.034 0.000 2.453 260 V HA -0.180 3.982 4.120 0.069 0.000 0.247 260 V C 3.027 179.105 176.094 -0.026 0.000 1.048 260 V CA 1.607 63.892 62.300 -0.026 0.000 1.049 260 V CB -1.104 30.707 31.823 -0.020 0.000 0.672 260 V HN 0.609 nan 8.190 nan 0.000 0.457 261 A N 0.749 123.553 122.820 -0.026 0.000 1.892 261 A HA -0.171 4.190 4.320 0.069 0.000 0.218 261 A C 2.428 180.000 177.584 -0.019 0.000 1.188 261 A CA 2.178 54.203 52.037 -0.021 0.000 0.631 261 A CB -1.289 17.700 19.000 -0.017 0.000 0.822 261 A HN 0.526 nan 8.150 nan 0.000 0.447 262 G N -0.761 108.026 108.800 -0.022 0.000 2.418 262 G HA2 0.015 4.017 3.960 0.069 0.000 0.217 262 G HA3 0.015 4.017 3.960 0.069 0.000 0.217 262 G C 1.720 176.605 174.900 -0.024 0.000 1.158 262 G CA 1.419 46.508 45.100 -0.019 0.000 0.771 262 G HN 0.857 nan 8.290 nan 0.000 0.545 263 A N 0.357 123.160 122.820 -0.029 0.000 1.972 263 A HA 0.144 4.505 4.320 0.069 0.000 0.219 263 A C 2.415 179.981 177.584 -0.029 0.000 1.169 263 A CA 1.090 53.111 52.037 -0.025 0.000 0.635 263 A CB -0.303 18.688 19.000 -0.014 0.000 0.810 263 A HN 0.368 nan 8.150 nan 0.000 0.446 264 L N -1.065 120.143 121.223 -0.027 0.000 2.027 264 L HA -0.170 4.211 4.340 0.069 0.000 0.206 264 L C 2.894 179.746 176.870 -0.030 0.000 1.074 264 L CA 1.186 56.010 54.840 -0.027 0.000 0.745 264 L CB -0.491 41.554 42.059 -0.023 0.000 0.898 264 L HN 0.340 nan 8.230 nan 0.000 0.433 265 R N -0.324 120.161 120.500 -0.026 0.000 2.083 265 R HA -0.159 4.222 4.340 0.069 0.000 0.237 265 R C 2.206 178.484 176.300 -0.037 0.000 1.137 265 R CA 1.546 57.632 56.100 -0.023 0.000 0.951 265 R CB -0.858 29.434 30.300 -0.013 0.000 0.851 265 R HN 0.233 nan 8.270 nan 0.000 0.434 266 V N 1.216 121.098 119.914 -0.052 0.000 2.261 266 V HA -0.264 3.897 4.120 0.069 0.000 0.246 266 V C 2.596 178.606 176.094 -0.139 0.000 1.047 266 V CA 2.006 64.242 62.300 -0.107 0.000 1.015 266 V CB -0.870 30.871 31.823 -0.136 0.000 0.642 266 V HN 0.408 nan 8.190 nan 0.000 0.446 267 A N -0.276 122.483 122.820 -0.101 0.000 1.908 267 A HA -0.251 4.111 4.320 0.069 0.000 0.218 267 A C 2.378 179.928 177.584 -0.056 0.000 1.181 267 A CA 1.978 53.968 52.037 -0.079 0.000 0.627 267 A CB -0.532 18.442 19.000 -0.043 0.000 0.818 267 A HN 0.508 nan 8.150 nan 0.000 0.445 268 R N -0.790 119.684 120.500 -0.043 0.000 2.081 268 R HA -0.081 4.300 4.340 0.069 0.000 0.235 268 R C 2.334 178.618 176.300 -0.027 0.000 1.131 268 R CA 1.264 57.347 56.100 -0.029 0.000 0.960 268 R CB -0.427 29.859 30.300 -0.023 0.000 0.856 268 R HN 0.504 nan 8.270 nan 0.000 0.436 269 A N 0.206 123.006 122.820 -0.033 0.000 2.168 269 A HA -0.012 4.350 4.320 0.069 0.000 0.215 269 A C 0.403 177.973 177.584 -0.023 0.000 1.152 269 A CA 0.869 52.893 52.037 -0.022 0.000 0.716 269 A CB 0.265 19.255 19.000 -0.016 0.000 0.794 269 A HN 0.180 nan 8.150 nan 0.000 0.465 270 T N 1.649 116.175 114.554 -0.047 0.000 3.133 270 T HA 0.402 4.794 4.350 0.069 0.000 0.368 270 T C -3.017 171.673 174.700 -0.018 0.000 1.190 270 T CA -1.118 60.962 62.100 -0.033 0.000 1.282 270 T CB 1.418 70.239 68.868 -0.079 0.000 1.042 270 T HN -0.046 nan 8.240 nan 0.000 0.536 271 P HA 0.210 nan 4.420 nan 0.000 0.265 271 P C 1.223 178.539 177.300 0.027 0.000 1.187 271 P CA 1.188 64.295 63.100 0.011 0.000 0.766 271 P CB 0.342 32.050 31.700 0.014 0.000 0.820 272 G N 1.488 110.308 108.800 0.032 0.000 2.184 272 G HA2 -0.249 3.752 3.960 0.069 0.000 0.264 272 G HA3 -0.249 3.752 3.960 0.069 0.000 0.264 272 G C 0.511 175.457 174.900 0.077 0.000 0.975 272 G CA 0.078 45.209 45.100 0.053 0.000 0.642 272 G HN 0.861 nan 8.290 nan 0.000 0.536 273 A N 0.454 123.311 122.820 0.062 0.000 2.498 273 A HA 0.534 4.896 4.320 0.069 0.000 0.239 273 A C 0.536 178.202 177.584 0.136 0.000 1.068 273 A CA 0.452 52.547 52.037 0.097 0.000 0.766 273 A CB 0.174 19.119 19.000 -0.092 0.000 1.003 273 A HN 0.694 nan 8.150 nan 0.000 0.497 274 I N 4.014 124.710 120.570 0.210 0.000 2.412 274 I HA 0.197 4.408 4.170 0.069 0.000 0.279 274 I C -0.197 176.076 176.117 0.260 0.000 1.063 274 I CA -0.249 61.185 61.300 0.224 0.000 1.193 274 I CB 0.328 38.422 38.000 0.157 0.000 1.370 274 I HN 0.267 nan 8.210 nan 0.000 0.479 275 V N 6.558 126.622 119.914 0.250 0.000 2.509 275 V HA 0.442 4.603 4.120 0.069 0.000 0.284 275 V C 0.339 176.596 176.094 0.272 0.000 1.047 275 V CA -0.649 61.790 62.300 0.232 0.000 0.952 275 V CB 2.232 34.125 31.823 0.117 0.000 0.988 275 V HN 0.335 nan 8.190 nan 0.000 0.469 276 V N 3.651 123.717 119.914 0.253 0.000 2.487 276 V HA 0.841 5.002 4.120 0.069 0.000 0.298 276 V C 0.208 176.356 176.094 0.089 0.000 1.028 276 V CA -0.346 62.111 62.300 0.262 0.000 0.860 276 V CB 1.603 33.644 31.823 0.363 0.000 0.991 276 V HN 1.068 nan 8.190 nan 0.000 0.427 277 A N 5.594 128.445 122.820 0.052 0.000 2.374 277 A HA 0.871 5.233 4.320 0.069 0.000 0.317 277 A C -0.831 176.741 177.584 -0.019 0.000 1.094 277 A CA -0.672 51.309 52.037 -0.093 0.000 0.765 277 A CB 1.210 20.178 19.000 -0.054 0.000 1.268 277 A HN 0.607 nan 8.150 nan 0.000 0.438 278 I N 2.764 123.286 120.570 -0.080 0.000 2.371 278 I HA 0.197 4.409 4.170 0.069 0.000 0.290 278 I C -0.379 175.751 176.117 0.022 0.000 1.028 278 I CA -0.291 61.026 61.300 0.030 0.000 1.345 278 I CB 0.910 38.938 38.000 0.046 0.000 1.407 278 I HN 0.357 nan 8.210 nan 0.000 0.501 279 I N 6.547 127.146 120.570 0.049 0.000 2.306 279 I HA 0.138 4.349 4.170 0.069 0.000 0.288 279 I C 1.111 177.255 176.117 0.045 0.000 1.036 279 I CA -0.176 61.143 61.300 0.032 0.000 1.221 279 I CB 1.134 39.157 38.000 0.038 0.000 1.385 279 I HN 0.675 nan 8.210 nan 0.000 0.472 280 C N 4.074 123.396 119.300 0.037 0.000 2.440 280 C HA -0.083 4.419 4.460 0.069 0.000 0.278 280 C C 0.963 175.996 174.990 0.071 0.000 1.295 280 C CA 0.505 59.559 59.018 0.059 0.000 1.738 280 C CB -1.082 26.695 27.740 0.061 0.000 1.987 280 C HN 0.897 nan 8.230 nan 0.000 0.492 281 D N -2.157 118.279 120.400 0.060 0.000 2.768 281 D HA 0.295 4.976 4.640 0.069 0.000 0.327 281 D C -0.940 175.381 176.300 0.034 0.000 1.302 281 D CA -0.768 53.279 54.000 0.079 0.000 0.897 281 D CB 0.357 41.244 40.800 0.145 0.000 1.420 281 D HN 0.091 nan 8.370 nan 0.000 0.494 282 R N -1.329 119.194 120.500 0.038 0.000 2.546 282 R HA 0.639 5.021 4.340 0.069 0.000 0.266 282 R C 1.284 177.473 176.300 -0.185 0.000 1.086 282 R CA -0.314 55.752 56.100 -0.057 0.000 1.160 282 R CB 0.795 31.107 30.300 0.020 0.000 1.138 282 R HN 0.620 nan 8.270 nan 0.000 0.567 283 G N -0.071 108.276 108.800 -0.755 0.000 2.712 283 G HA2 -0.135 3.867 3.960 0.069 0.000 0.212 283 G HA3 -0.135 3.867 3.960 0.069 0.000 0.212 283 G C 0.379 174.946 174.900 -0.555 0.000 1.142 283 G CA 0.173 44.599 45.100 -1.123 0.000 0.789 283 G HN 0.618 nan 8.290 nan 0.000 0.535 284 D N 0.822 121.120 120.400 -0.171 0.000 2.133 284 D HA -0.149 4.533 4.640 0.069 0.000 0.192 284 D C 2.387 178.771 176.300 0.140 0.000 1.001 284 D CA 0.911 55.017 54.000 0.177 0.000 0.844 284 D CB -0.047 40.858 40.800 0.176 0.000 0.944 284 D HN 0.204 nan 8.370 nan 0.000 0.447 285 R N -0.733 119.816 120.500 0.082 0.000 2.339 285 R HA -0.017 4.365 4.340 0.069 0.000 0.199 285 R C 0.970 177.182 176.300 -0.147 0.000 1.018 285 R CA 0.415 56.483 56.100 -0.052 0.000 1.036 285 R CB 0.026 30.238 30.300 -0.146 0.000 0.899 285 R HN 0.424 nan 8.270 nan 0.000 0.473 286 Y N -0.554 119.786 120.300 0.067 0.000 2.478 286 Y HA 0.096 4.678 4.550 0.054 0.000 0.261 286 Y C 1.878 177.911 175.900 0.221 0.000 1.127 286 Y CA -0.101 58.079 58.100 0.133 0.000 1.288 286 Y CB 0.163 38.732 38.460 0.181 0.000 1.084 286 Y HN -0.062 nan 8.280 nan 0.000 0.530 287 L N -0.166 121.268 121.223 0.353 0.000 2.043 287 L HA -0.288 4.093 4.340 0.069 0.000 0.212 287 L C 2.534 179.532 176.870 0.212 0.000 1.075 287 L CA 1.955 56.984 54.840 0.316 0.000 0.752 287 L CB -0.686 41.509 42.059 0.226 0.000 0.891 287 L HN 0.308 nan 8.230 nan 0.000 0.432 288 S N -1.602 114.180 115.700 0.137 0.000 2.474 288 S HA -0.143 4.369 4.470 0.069 0.000 0.235 288 S C 1.825 176.477 174.600 0.086 0.000 0.997 288 S CA 1.164 59.418 58.200 0.090 0.000 0.949 288 S CB -0.777 62.454 63.200 0.051 0.000 0.766 288 S HN 0.597 nan 8.310 nan 0.000 0.517 289 T N -2.969 111.651 114.554 0.111 0.000 3.129 289 T HA 0.449 4.841 4.350 0.069 0.000 0.251 289 T C 1.699 176.457 174.700 0.096 0.000 1.117 289 T CA 0.813 62.968 62.100 0.091 0.000 1.034 289 T CB -0.486 68.440 68.868 0.097 0.000 0.968 289 T HN 1.127 nan 8.240 nan 0.000 0.526 290 G N 1.090 109.966 108.800 0.126 0.000 2.234 290 G HA2 -0.390 3.611 3.960 0.069 0.000 0.260 290 G HA3 -0.390 3.611 3.960 0.069 0.000 0.260 290 G C 1.155 176.108 174.900 0.089 0.000 0.987 290 G CA 0.692 45.857 45.100 0.108 0.000 0.625 290 G HN 1.384 nan 8.290 nan 0.000 0.532 291 V N -2.717 117.234 119.914 0.062 0.000 2.828 291 V HA 0.086 4.247 4.120 0.069 0.000 0.260 291 V C 2.078 178.036 176.094 -0.226 0.000 1.101 291 V CA 2.406 64.651 62.300 -0.091 0.000 1.123 291 V CB -0.749 30.976 31.823 -0.164 0.000 0.704 291 V HN 0.355 nan 8.190 nan 0.000 0.493 292 F N 1.299 121.308 119.950 0.098 0.000 2.390 292 F HA 0.608 5.181 4.527 0.078 0.000 0.281 292 F C 2.235 178.081 175.800 0.076 0.000 1.016 292 F CA 1.276 59.341 58.000 0.108 0.000 1.286 292 F CB 0.088 39.202 39.000 0.190 0.000 1.134 292 F HN 0.302 nan 8.300 nan 0.000 0.597 293 G N -1.115 107.836 108.800 0.251 0.000 4.616 293 G HA2 0.428 4.430 3.960 0.069 0.000 0.214 293 G HA3 0.428 4.430 3.960 0.069 0.000 0.214 293 G C -0.343 174.626 174.900 0.116 0.000 0.653 293 G CA 0.326 45.513 45.100 0.145 0.000 0.816 293 G HN 0.492 nan 8.290 nan 0.000 0.601 294 E N 0.000 120.282 120.200 0.136 0.000 2.725 294 E HA 0.000 4.392 4.350 0.069 0.000 0.291 294 E CA 0.000 nan 56.400 nan 0.000 0.976 294 E CB 0.000 nan 29.700 nan 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440