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 3ccr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N -0.236 120.257 120.500 -0.012 0.000 2.607 2 R HA 0.575 4.915 4.340 -0.000 0.000 0.261 2 R C 0.296 176.584 176.300 -0.020 0.000 1.051 2 R CA -0.936 55.158 56.100 -0.010 0.000 1.110 2 R CB 0.776 31.076 30.300 0.000 0.000 1.158 2 R HN 0.378 nan 8.270 nan 0.000 0.543 3 R N 1.752 122.239 120.500 -0.020 0.000 2.643 3 R HA 0.134 4.474 4.340 -0.000 0.000 0.270 3 R C 0.597 176.880 176.300 -0.029 0.000 1.061 3 R CA -0.111 55.969 56.100 -0.034 0.000 1.107 3 R CB -0.125 30.154 30.300 -0.035 0.000 0.999 3 R HN 0.613 nan 8.270 nan 0.000 0.460 4 I N -1.324 119.217 120.570 -0.048 0.000 3.021 4 I HA 0.029 4.199 4.170 -0.000 0.000 0.303 4 I C 1.590 177.695 176.117 -0.019 0.000 1.044 4 I CA -0.580 60.704 61.300 -0.026 0.000 1.266 4 I CB 0.671 38.628 38.000 -0.072 0.000 1.447 4 I HN 0.537 nan 8.210 nan 0.000 0.593 5 Q N 2.155 121.968 119.800 0.022 0.000 2.112 5 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 5 Q C 1.913 177.863 176.000 -0.083 0.000 0.987 5 Q CA 2.465 58.281 55.803 0.021 0.000 0.858 5 Q CB -0.456 28.326 28.738 0.075 0.000 0.905 5 Q HN 1.066 nan 8.270 nan 0.000 0.420 6 G N 0.115 108.870 108.800 -0.076 0.000 2.462 6 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 6 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 6 G C 1.163 175.954 174.900 -0.182 0.000 1.121 6 G CA 0.657 45.681 45.100 -0.126 0.000 0.758 6 G HN 0.425 nan 8.290 nan 0.000 0.559 7 Q N -0.550 119.159 119.800 -0.152 0.000 2.187 7 Q HA 0.035 4.375 4.340 -0.000 0.000 0.199 7 Q C 2.792 178.674 176.000 -0.197 0.000 0.957 7 Q CA 0.540 56.256 55.803 -0.145 0.000 0.857 7 Q CB 0.005 28.684 28.738 -0.099 0.000 0.929 7 Q HN 0.227 nan 8.270 nan 0.000 0.453 8 R N 0.513 120.867 120.500 -0.243 0.000 2.115 8 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 8 R C 2.042 177.921 176.300 -0.703 0.000 1.111 8 R CA 1.041 56.963 56.100 -0.297 0.000 0.976 8 R CB -0.121 30.107 30.300 -0.121 0.000 0.870 8 R HN 0.144 nan 8.270 nan 0.000 0.445 9 R N -0.823 119.078 120.500 -0.997 0.000 2.082 9 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 9 R C 2.273 178.309 176.300 -0.441 0.000 1.136 9 R CA 1.680 57.138 56.100 -1.069 0.000 0.935 9 R CB -0.901 29.043 30.300 -0.594 0.000 0.842 9 R HN 0.407 nan 8.270 nan 0.000 0.430 10 G N 0.959 109.596 108.800 -0.272 0.000 2.532 10 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 10 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 10 G C 1.293 176.133 174.900 -0.100 0.000 1.102 10 G CA 0.695 45.709 45.100 -0.143 0.000 0.742 10 G HN 0.335 nan 8.290 nan 0.000 0.577 11 R N -0.079 120.353 120.500 -0.114 0.000 2.189 11 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 11 R C 1.942 178.246 176.300 0.007 0.000 1.092 11 R CA 0.517 56.592 56.100 -0.041 0.000 0.989 11 R CB -0.266 30.020 30.300 -0.022 0.000 0.876 11 R HN 0.412 nan 8.270 nan 0.000 0.457 12 G N 2.034 110.849 108.800 0.024 0.000 2.221 12 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 12 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 12 G C 0.346 175.316 174.900 0.118 0.000 1.041 12 G CA 0.590 45.737 45.100 0.077 0.000 0.807 12 G HN 0.484 nan 8.290 nan 0.000 0.502 13 T N -2.761 111.911 114.554 0.197 0.000 2.726 13 T HA 0.564 4.914 4.350 -0.000 0.000 0.294 13 T C 1.655 176.422 174.700 0.112 0.000 1.013 13 T CA 0.743 62.934 62.100 0.152 0.000 0.996 13 T CB 1.482 70.458 68.868 0.181 0.000 1.016 13 T HN 0.716 nan 8.240 nan 0.000 0.529 14 S N 0.477 116.197 115.700 0.033 0.000 2.369 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 14 S C 2.160 176.722 174.600 -0.063 0.000 1.043 14 S CA 2.269 60.462 58.200 -0.012 0.000 1.074 14 S CB -1.503 61.680 63.200 -0.029 0.000 0.962 14 S HN 0.865 nan 8.310 nan 0.000 0.433 15 T N 0.948 115.403 114.554 -0.165 0.000 2.714 15 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 15 T C 1.261 175.674 174.700 -0.480 0.000 1.036 15 T CA 2.022 63.894 62.100 -0.381 0.000 1.148 15 T CB -0.537 67.951 68.868 -0.635 0.000 0.856 15 T HN 0.548 nan 8.240 nan 0.000 0.462 16 F N 0.221 120.176 119.950 0.009 0.000 2.619 16 F HA 0.271 4.798 4.527 -0.000 0.000 0.293 16 F C 1.630 177.434 175.800 0.005 0.000 1.119 16 F CA -0.259 57.747 58.000 0.010 0.000 1.445 16 F CB 0.004 39.008 39.000 0.006 0.000 1.119 16 F HN -0.170 nan 8.300 nan 0.000 0.573 17 R N 0.701 121.272 120.500 0.117 0.000 2.726 17 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 17 R C -0.160 176.151 176.300 0.017 0.000 1.097 17 R CA -0.129 56.006 56.100 0.059 0.000 1.198 17 R CB 0.379 30.696 30.300 0.028 0.000 1.114 17 R HN 0.055 nan 8.270 nan 0.000 0.550 18 A N 2.346 125.148 122.820 -0.029 0.000 2.304 18 A HA 0.358 4.678 4.320 -0.000 0.000 0.323 18 A C -2.097 175.356 177.584 -0.218 0.000 1.195 18 A CA -1.723 50.253 52.037 -0.102 0.000 0.826 18 A CB 0.739 19.670 19.000 -0.115 0.000 1.184 18 A HN 0.512 nan 8.150 nan 0.000 0.496 19 P HA 0.041 nan 4.420 nan 0.000 0.238 19 P C 0.546 177.541 177.300 -0.507 0.000 1.729 19 P CA 0.236 63.245 63.100 -0.151 0.000 1.055 19 P CB -0.026 31.624 31.700 -0.084 0.000 1.980 20 S N 1.392 116.808 115.700 -0.474 0.000 2.387 20 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 20 S C 1.736 176.215 174.600 -0.200 0.000 1.035 20 S CA 1.325 59.205 58.200 -0.533 0.000 1.014 20 S CB -1.004 62.051 63.200 -0.241 0.000 0.836 20 S HN 0.654 nan 8.310 nan 0.000 0.466 21 H N 0.815 119.806 119.070 -0.131 0.000 2.568 21 H HA 0.122 4.678 4.556 -0.000 0.000 0.281 21 H C 1.288 176.621 175.328 0.010 0.000 1.028 21 H CA 0.736 56.760 56.048 -0.040 0.000 1.199 21 H CB -0.283 29.458 29.762 -0.035 0.000 1.352 21 H HN 0.364 nan 8.280 nan 0.000 0.605 22 R N -0.448 119.794 120.500 -0.431 0.000 2.476 22 R HA 0.169 4.509 4.340 -0.000 0.000 0.276 22 R C -0.306 176.073 176.300 0.131 0.000 0.941 22 R CA -0.244 55.733 56.100 -0.204 0.000 1.088 22 R CB 0.679 30.812 30.300 -0.278 0.000 1.216 22 R HN 0.283 nan 8.270 nan 0.000 0.533 23 Y N 1.300 121.530 120.300 -0.116 0.000 2.304 23 Y HA 0.100 4.650 4.550 -0.000 0.000 0.328 23 Y C 1.462 177.332 175.900 -0.051 0.000 1.123 23 Y CA -0.642 57.415 58.100 -0.073 0.000 1.218 23 Y CB 1.396 39.824 38.460 -0.054 0.000 1.207 23 Y HN -0.168 nan 8.280 nan 0.000 0.495 24 K N 2.546 122.977 120.400 0.051 0.000 1.975 24 K HA 0.097 4.417 4.320 -0.000 0.000 0.217 24 K C 0.039 176.655 176.600 0.028 0.000 1.037 24 K CA 1.083 57.379 56.287 0.016 0.000 0.971 24 K CB -0.060 32.420 32.500 -0.034 0.000 0.749 24 K HN 0.655 nan 8.250 nan 0.000 0.444 25 A N 0.790 123.613 122.820 0.005 0.000 2.572 25 A HA 0.225 4.545 4.320 -0.000 0.000 0.295 25 A C -1.673 175.913 177.584 0.004 0.000 1.072 25 A CA -0.696 51.349 52.037 0.013 0.000 0.691 25 A CB 1.564 20.570 19.000 0.010 0.000 1.291 25 A HN 0.246 nan 8.150 nan 0.000 0.404 26 D N 1.845 122.252 120.400 0.011 0.000 2.498 26 D HA 0.229 4.869 4.640 -0.000 0.000 0.229 26 D C -0.120 176.168 176.300 -0.019 0.000 1.188 26 D CA 0.180 54.180 54.000 -0.001 0.000 1.028 26 D CB -0.609 40.193 40.800 0.003 0.000 1.087 26 D HN 0.415 nan 8.370 nan 0.000 0.510 27 L N 3.366 124.570 121.223 -0.032 0.000 2.791 27 L HA -0.010 4.330 4.340 -0.000 0.000 0.276 27 L C 0.814 177.639 176.870 -0.075 0.000 1.136 27 L CA 0.858 55.675 54.840 -0.039 0.000 1.008 27 L CB -0.097 41.934 42.059 -0.047 0.000 1.348 27 L HN 0.293 nan 8.230 nan 0.000 0.476 28 E N 1.587 121.751 120.200 -0.060 0.000 2.393 28 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 28 E C -0.951 175.629 176.600 -0.032 0.000 0.918 28 E CA -1.141 55.188 56.400 -0.119 0.000 0.773 28 E CB 1.675 31.329 29.700 -0.077 0.000 1.275 28 E HN 0.371 nan 8.360 nan 0.000 0.451 29 H N 1.180 120.252 119.070 0.004 0.000 2.771 29 H HA 0.134 4.690 4.556 -0.000 0.000 0.364 29 H C 0.159 175.477 175.328 -0.017 0.000 1.133 29 H CA 0.358 56.408 56.048 0.004 0.000 1.423 29 H CB 0.517 30.279 29.762 0.001 0.000 1.425 29 H HN 0.250 nan 8.280 nan 0.000 0.606 30 R N 1.260 121.819 120.500 0.098 0.000 2.543 30 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 30 R C -0.310 175.958 176.300 -0.053 0.000 1.067 30 R CA -0.576 55.497 56.100 -0.045 0.000 1.142 30 R CB 0.726 30.891 30.300 -0.226 0.000 1.110 30 R HN 0.575 nan 8.270 nan 0.000 0.549 31 K N 0.711 121.060 120.400 -0.085 0.000 2.156 31 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 31 K C -1.268 175.279 176.600 -0.087 0.000 0.955 31 K CA -0.764 55.485 56.287 -0.063 0.000 0.855 31 K CB 2.248 34.724 32.500 -0.039 0.000 1.101 31 K HN 0.179 nan 8.250 nan 0.000 0.434 32 V N 2.532 122.409 119.914 -0.061 0.000 2.733 32 V HA 0.065 4.185 4.120 -0.000 0.000 0.306 32 V C 0.083 176.155 176.094 -0.036 0.000 1.084 32 V CA -0.715 61.551 62.300 -0.057 0.000 0.905 32 V CB 1.707 33.496 31.823 -0.057 0.000 1.010 32 V HN 0.748 nan 8.190 nan 0.000 0.424 33 E N 1.488 121.669 120.200 -0.031 0.000 2.038 33 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 33 E C 0.550 177.141 176.600 -0.016 0.000 1.000 33 E CA 1.554 57.941 56.400 -0.021 0.000 0.803 33 E CB 0.175 29.864 29.700 -0.018 0.000 0.750 33 E HN 0.757 nan 8.360 nan 0.000 0.448 34 D N -4.048 116.342 120.400 -0.018 0.000 3.088 34 D HA 0.202 4.842 4.640 -0.000 0.000 0.275 34 D C -0.257 176.036 176.300 -0.012 0.000 1.045 34 D CA 0.580 54.572 54.000 -0.013 0.000 0.729 34 D CB 0.537 41.332 40.800 -0.008 0.000 1.808 34 D HN 0.282 nan 8.370 nan 0.000 0.467 35 G N 2.722 111.516 108.800 -0.010 0.000 2.144 35 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 35 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 35 G C 0.660 175.555 174.900 -0.009 0.000 0.988 35 G CA 1.336 46.432 45.100 -0.008 0.000 0.659 35 G HN 0.940 nan 8.290 nan 0.000 0.522 36 D N -0.779 119.613 120.400 -0.013 0.000 4.450 36 D HA -0.432 4.208 4.640 -0.000 0.000 0.209 36 D C 1.605 177.899 176.300 -0.010 0.000 0.603 36 D CA 4.345 58.337 54.000 -0.012 0.000 1.127 36 D CB -1.292 39.505 40.800 -0.005 0.000 0.621 36 D HN 1.794 nan 8.370 nan 0.000 0.431 37 V N -1.804 118.110 119.914 -0.000 0.000 4.482 37 V HA -0.218 3.902 4.120 -0.000 0.000 0.232 37 V C 0.276 176.378 176.094 0.014 0.000 0.583 37 V CA 1.478 63.782 62.300 0.007 0.000 0.816 37 V CB -1.866 29.959 31.823 0.004 0.000 0.795 37 V HN 0.413 nan 8.190 nan 0.000 1.066 38 I N 0.682 121.264 120.570 0.020 0.000 2.465 38 I HA 0.953 5.123 4.170 -0.000 0.000 0.291 38 I C 0.227 176.411 176.117 0.110 0.000 1.014 38 I CA 0.030 61.357 61.300 0.045 0.000 1.093 38 I CB 1.647 39.632 38.000 -0.025 0.000 1.267 38 I HN 0.655 nan 8.210 nan 0.000 0.431 39 A N 3.948 126.884 122.820 0.193 0.000 2.605 39 A HA 0.926 5.246 4.320 -0.000 0.000 0.294 39 A C -0.762 176.946 177.584 0.207 0.000 1.062 39 A CA -0.336 51.810 52.037 0.181 0.000 0.682 39 A CB 2.010 21.062 19.000 0.087 0.000 1.278 39 A HN 0.882 nan 8.150 nan 0.000 0.410 40 G N -0.476 108.351 108.800 0.045 0.000 2.677 40 G HA2 0.615 4.575 3.960 -0.000 0.000 0.291 40 G HA3 0.615 4.575 3.960 -0.000 0.000 0.291 40 G C -1.117 173.688 174.900 -0.158 0.000 1.435 40 G CA -0.300 44.700 45.100 -0.168 0.000 0.826 40 G HN 0.813 nan 8.290 nan 0.000 0.491 41 T N 0.928 115.383 114.554 -0.165 0.000 2.767 41 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 41 T C 0.382 175.000 174.700 -0.137 0.000 0.973 41 T CA -0.270 61.762 62.100 -0.114 0.000 0.996 41 T CB 1.550 70.374 68.868 -0.074 0.000 0.927 41 T HN 0.415 nan 8.240 nan 0.000 0.456 42 V N 5.489 125.339 119.914 -0.106 0.000 2.434 42 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 42 V C 1.473 177.522 176.094 -0.075 0.000 1.005 42 V CA 0.388 62.631 62.300 -0.095 0.000 1.089 42 V CB 0.120 31.906 31.823 -0.062 0.000 0.978 42 V HN 0.842 nan 8.190 nan 0.000 0.474 43 V N 3.436 123.301 119.914 -0.081 0.000 2.331 43 V HA 0.068 4.188 4.120 -0.000 0.000 0.242 43 V C 0.650 176.719 176.094 -0.041 0.000 1.034 43 V CA 1.438 63.702 62.300 -0.059 0.000 1.027 43 V CB -0.071 31.715 31.823 -0.061 0.000 0.667 43 V HN 0.968 nan 8.190 nan 0.000 0.457 44 D N -1.692 118.685 120.400 -0.039 0.000 2.753 44 D HA 0.374 5.014 4.640 -0.000 0.000 0.224 44 D C -1.444 174.842 176.300 -0.022 0.000 1.213 44 D CA -0.470 53.514 54.000 -0.026 0.000 0.833 44 D CB 1.656 42.444 40.800 -0.020 0.000 1.607 44 D HN -0.105 nan 8.370 nan 0.000 0.463 45 I N 2.811 123.373 120.570 -0.014 0.000 2.312 45 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 45 I C 0.302 176.420 176.117 0.002 0.000 1.008 45 I CA -0.353 60.942 61.300 -0.009 0.000 1.226 45 I CB 0.847 38.843 38.000 -0.007 0.000 1.371 45 I HN 0.361 nan 8.210 nan 0.000 0.468 46 E N 3.784 123.986 120.200 0.003 0.000 2.235 46 E HA 0.337 4.687 4.350 -0.000 0.000 0.265 46 E C -0.871 175.751 176.600 0.037 0.000 0.940 46 E CA -0.888 55.524 56.400 0.021 0.000 0.819 46 E CB 2.103 31.807 29.700 0.007 0.000 1.206 46 E HN 0.494 nan 8.360 nan 0.000 0.409 47 H N 0.624 119.672 119.070 -0.038 0.000 2.580 47 H HA 0.168 4.724 4.556 -0.000 0.000 0.322 47 H C -1.224 174.068 175.328 -0.060 0.000 1.082 47 H CA -0.343 55.677 56.048 -0.047 0.000 1.383 47 H CB 0.900 30.635 29.762 -0.045 0.000 1.450 47 H HN 0.235 nan 8.280 nan 0.000 0.505 48 D N 5.124 125.149 120.400 -0.625 0.000 2.349 48 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 48 D C -1.890 173.958 176.300 -0.753 0.000 1.071 48 D CA -2.680 51.002 54.000 -0.530 0.000 0.832 48 D CB 1.932 42.547 40.800 -0.309 0.000 1.086 48 D HN 0.408 nan 8.370 nan 0.000 0.504 49 P HA -0.032 nan 4.420 nan 0.000 0.220 49 P C 0.796 177.758 177.300 -0.564 0.000 1.148 49 P CA 0.804 63.656 63.100 -0.413 0.000 0.803 49 P CB 0.316 31.883 31.700 -0.223 0.000 0.782 50 A N -0.014 122.351 122.820 -0.757 0.000 1.968 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 50 A C 1.857 179.207 177.584 -0.391 0.000 1.169 50 A CA 1.266 52.791 52.037 -0.853 0.000 0.638 50 A CB -0.522 18.049 19.000 -0.716 0.000 0.812 50 A HN 0.174 nan 8.150 nan 0.000 0.446 51 R N -2.529 117.794 120.500 -0.296 0.000 2.541 51 R HA 0.367 4.707 4.340 -0.000 0.000 0.332 51 R C 0.761 176.984 176.300 -0.128 0.000 0.951 51 R CA 0.581 56.580 56.100 -0.169 0.000 1.136 51 R CB 0.409 30.630 30.300 -0.131 0.000 1.449 51 R HN 0.245 nan 8.270 nan 0.000 0.531 52 S N 0.040 115.640 115.700 -0.166 0.000 1.906 52 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 52 S C 0.745 175.315 174.600 -0.050 0.000 1.003 52 S CA 1.398 59.558 58.200 -0.065 0.000 1.559 52 S CB -1.005 62.193 63.200 -0.002 0.000 2.023 52 S HN 0.659 nan 8.310 nan 0.000 0.555 53 A N 3.189 125.965 122.820 -0.074 0.000 2.386 53 A HA 0.559 4.879 4.320 -0.000 0.000 0.248 53 A C -1.830 175.715 177.584 -0.066 0.000 1.082 53 A CA -0.845 51.164 52.037 -0.047 0.000 0.789 53 A CB -0.023 18.952 19.000 -0.042 0.000 1.025 53 A HN 0.373 nan 8.150 nan 0.000 0.490 54 P HA 0.263 nan 4.420 nan 0.000 0.272 54 P C -0.778 176.499 177.300 -0.038 0.000 1.223 54 P CA 0.026 63.113 63.100 -0.021 0.000 0.784 54 P CB 1.175 32.877 31.700 0.002 0.000 0.923 55 V N 1.364 121.255 119.914 -0.038 0.000 2.612 55 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 55 V C -0.611 175.470 176.094 -0.022 0.000 1.059 55 V CA -0.809 61.470 62.300 -0.035 0.000 0.886 55 V CB 1.377 33.166 31.823 -0.056 0.000 1.007 55 V HN 0.783 nan 8.190 nan 0.000 0.426 56 A N 5.777 128.588 122.820 -0.015 0.000 2.363 56 A HA 0.843 5.163 4.320 -0.000 0.000 0.270 56 A C 0.493 178.063 177.584 -0.025 0.000 1.121 56 A CA 0.258 52.283 52.037 -0.020 0.000 0.800 56 A CB 0.878 19.865 19.000 -0.021 0.000 1.052 56 A HN 1.958 nan 8.150 nan 0.000 0.493 57 A N 2.627 125.427 122.820 -0.034 0.000 2.276 57 A HA 0.583 4.903 4.320 -0.000 0.000 0.300 57 A C -0.280 177.254 177.584 -0.083 0.000 1.235 57 A CA -0.304 51.709 52.037 -0.041 0.000 0.867 57 A CB 0.224 19.205 19.000 -0.031 0.000 1.137 57 A HN 0.959 nan 8.150 nan 0.000 0.527 58 V N 2.485 122.322 119.914 -0.127 0.000 2.680 58 V HA 0.452 4.572 4.120 -0.000 0.000 0.309 58 V C -0.080 175.780 176.094 -0.390 0.000 1.052 58 V CA -0.599 61.532 62.300 -0.281 0.000 0.908 58 V CB 1.885 33.471 31.823 -0.396 0.000 1.001 58 V HN 0.993 nan 8.190 nan 0.000 0.431 59 E N 2.573 122.525 120.200 -0.414 0.000 2.176 59 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 59 E C -1.431 174.916 176.600 -0.422 0.000 0.893 59 E CA -0.460 55.751 56.400 -0.315 0.000 0.761 59 E CB 1.249 30.871 29.700 -0.130 0.000 1.133 59 E HN 0.477 nan 8.360 nan 0.000 0.409 60 F N 1.699 121.652 119.950 0.005 0.000 2.364 60 F HA 0.240 4.767 4.527 -0.000 0.000 0.316 60 F C 1.694 177.496 175.800 0.003 0.000 1.133 60 F CA -0.398 57.604 58.000 0.004 0.000 1.051 60 F CB 0.674 39.677 39.000 0.005 0.000 1.342 60 F HN 0.581 nan 8.300 nan 0.000 0.507 61 E N 0.205 120.546 120.200 0.235 0.000 2.047 61 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 61 E C 1.063 177.722 176.600 0.098 0.000 0.987 61 E CA 1.400 57.872 56.400 0.120 0.000 0.799 61 E CB -0.263 29.496 29.700 0.097 0.000 0.752 61 E HN 0.580 nan 8.360 nan 0.000 0.449 62 D N -0.121 120.344 120.400 0.109 0.000 2.355 62 D HA -0.022 4.618 4.640 -0.000 0.000 0.253 62 D C 1.048 177.392 176.300 0.073 0.000 1.187 62 D CA 0.754 54.795 54.000 0.068 0.000 0.900 62 D CB 0.119 40.940 40.800 0.035 0.000 0.915 62 D HN 0.320 nan 8.370 nan 0.000 0.516 63 G N 1.132 109.986 108.800 0.091 0.000 2.162 63 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 63 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 63 G C -0.080 174.878 174.900 0.098 0.000 0.976 63 G CA 0.300 45.446 45.100 0.076 0.000 0.655 63 G HN 0.593 nan 8.290 nan 0.000 0.533 64 D N -0.261 120.235 120.400 0.159 0.000 2.304 64 D HA 0.578 5.218 4.640 -0.000 0.000 0.250 64 D C 0.464 176.922 176.300 0.264 0.000 1.107 64 D CA -0.384 53.733 54.000 0.196 0.000 0.885 64 D CB 0.535 41.442 40.800 0.178 0.000 1.192 64 D HN 0.359 nan 8.370 nan 0.000 0.436 65 R N 2.586 123.190 120.500 0.172 0.000 2.476 65 R HA 0.641 4.981 4.340 -0.000 0.000 0.305 65 R C -1.239 175.135 176.300 0.123 0.000 0.965 65 R CA -0.492 55.676 56.100 0.114 0.000 0.867 65 R CB 0.726 31.057 30.300 0.052 0.000 1.176 65 R HN 0.533 nan 8.270 nan 0.000 0.447 66 R N 2.657 123.238 120.500 0.135 0.000 2.766 66 R HA 0.521 4.861 4.340 -0.000 0.000 0.270 66 R C -1.042 175.307 176.300 0.081 0.000 1.035 66 R CA -0.876 55.298 56.100 0.123 0.000 0.911 66 R CB 1.583 31.991 30.300 0.180 0.000 1.243 66 R HN 0.410 nan 8.270 nan 0.000 0.460 67 L N 1.622 122.884 121.223 0.064 0.000 2.325 67 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 67 L C -0.604 176.299 176.870 0.056 0.000 1.054 67 L CA -0.750 54.111 54.840 0.036 0.000 0.804 67 L CB 1.404 43.469 42.059 0.011 0.000 1.200 67 L HN 0.434 nan 8.230 nan 0.000 0.436 68 I N 2.487 123.083 120.570 0.043 0.000 2.689 68 I HA 0.314 4.484 4.170 -0.000 0.000 0.299 68 I C -0.591 175.547 176.117 0.036 0.000 1.059 68 I CA -0.647 60.692 61.300 0.066 0.000 1.055 68 I CB 2.087 40.141 38.000 0.090 0.000 1.243 68 I HN 0.397 nan 8.210 nan 0.000 0.425 69 L N 7.354 128.603 121.223 0.043 0.000 2.678 69 L HA 0.363 4.703 4.340 -0.000 0.000 0.276 69 L C 0.331 177.216 176.870 0.024 0.000 1.142 69 L CA 0.323 55.176 54.840 0.023 0.000 0.961 69 L CB -0.323 41.754 42.059 0.029 0.000 1.291 69 L HN 0.737 nan 8.230 nan 0.000 0.476 70 A N 7.653 130.477 122.820 0.007 0.000 2.526 70 A HA 0.342 4.662 4.320 -0.000 0.000 0.267 70 A C -2.219 175.370 177.584 0.010 0.000 1.095 70 A CA -0.676 51.364 52.037 0.005 0.000 0.775 70 A CB -0.836 18.161 19.000 -0.005 0.000 1.036 70 A HN 0.634 nan 8.150 nan 0.000 0.510 71 P HA 0.392 nan 4.420 nan 0.000 0.297 71 P C -0.244 177.062 177.300 0.009 0.000 1.307 71 P CA -0.733 62.377 63.100 0.017 0.000 0.773 71 P CB 0.560 32.274 31.700 0.022 0.000 1.265 72 E N -0.588 119.618 120.200 0.009 0.000 2.383 72 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 72 E C 1.255 177.857 176.600 0.004 0.000 1.050 72 E CA 1.196 57.600 56.400 0.005 0.000 0.896 72 E CB -0.482 29.222 29.700 0.006 0.000 0.982 72 E HN 0.665 nan 8.360 nan 0.000 0.424 73 G N 2.658 111.458 108.800 0.001 0.000 2.507 73 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.240 73 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.240 73 G C 0.174 175.072 174.900 -0.003 0.000 1.119 73 G CA 0.188 45.288 45.100 -0.001 0.000 0.664 73 G HN 0.648 nan 8.290 nan 0.000 0.516 74 V N 2.618 122.530 119.914 -0.002 0.000 2.486 74 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 74 V C 1.357 177.445 176.094 -0.010 0.000 0.991 74 V CA 0.993 63.290 62.300 -0.005 0.000 1.142 74 V CB 0.278 32.099 31.823 -0.003 0.000 0.926 74 V HN 0.924 nan 8.190 nan 0.000 0.472 75 G N 3.793 112.586 108.800 -0.012 0.000 2.932 75 G HA2 0.601 4.561 3.960 -0.000 0.000 0.283 75 G HA3 0.601 4.561 3.960 -0.000 0.000 0.283 75 G C -0.540 174.348 174.900 -0.020 0.000 1.336 75 G CA -0.839 44.253 45.100 -0.014 0.000 1.056 75 G HN 0.490 nan 8.290 nan 0.000 0.522 76 V N 0.435 120.337 119.914 -0.020 0.000 2.740 76 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 76 V C 1.700 177.779 176.094 -0.025 0.000 1.054 76 V CA 1.897 64.182 62.300 -0.025 0.000 1.106 76 V CB 0.580 32.390 31.823 -0.022 0.000 0.957 76 V HN 1.919 nan 8.190 nan 0.000 0.486 77 G N 3.552 112.334 108.800 -0.031 0.000 2.299 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.237 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.237 77 G C -0.044 174.839 174.900 -0.028 0.000 1.027 77 G CA 0.089 45.172 45.100 -0.028 0.000 0.619 77 G HN 0.717 nan 8.290 nan 0.000 0.513 78 D N 1.392 121.775 120.400 -0.027 0.000 2.472 78 D HA 0.440 5.080 4.640 -0.000 0.000 0.237 78 D C 0.469 176.750 176.300 -0.031 0.000 1.141 78 D CA 0.508 54.494 54.000 -0.024 0.000 0.875 78 D CB 0.827 41.615 40.800 -0.020 0.000 1.192 78 D HN 0.567 nan 8.370 nan 0.000 0.450 79 E N 1.446 121.633 120.200 -0.022 0.000 2.166 79 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 79 E C -1.079 175.516 176.600 -0.007 0.000 0.941 79 E CA -0.660 55.728 56.400 -0.021 0.000 0.784 79 E CB 0.694 30.387 29.700 -0.010 0.000 1.115 79 E HN 0.323 nan 8.360 nan 0.000 0.399 80 L N 3.258 124.479 121.223 -0.003 0.000 2.362 80 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 80 L C -0.432 176.475 176.870 0.062 0.000 1.002 80 L CA -0.928 53.926 54.840 0.024 0.000 0.818 80 L CB 2.029 44.103 42.059 0.025 0.000 1.298 80 L HN 0.510 nan 8.230 nan 0.000 0.420 81 Q N 1.614 121.449 119.800 0.059 0.000 2.333 81 Q HA 0.663 5.003 4.340 -0.000 0.000 0.267 81 Q C -1.276 174.759 176.000 0.059 0.000 1.012 81 Q CA -0.633 55.211 55.803 0.068 0.000 0.824 81 Q CB 3.226 31.988 28.738 0.040 0.000 1.290 81 Q HN 0.352 nan 8.270 nan 0.000 0.449 82 V N 1.205 121.158 119.914 0.064 0.000 2.680 82 V HA 0.960 5.080 4.120 -0.000 0.000 0.309 82 V C 0.245 176.329 176.094 -0.015 0.000 1.052 82 V CA -0.234 62.075 62.300 0.015 0.000 0.908 82 V CB 1.621 33.453 31.823 0.014 0.000 1.001 82 V HN 0.974 nan 8.190 nan 0.000 0.431 83 G N 2.160 110.940 108.800 -0.034 0.000 2.347 83 G HA2 0.146 4.106 3.960 -0.000 0.000 0.477 83 G HA3 0.146 4.106 3.960 -0.000 0.000 0.477 83 G C 0.011 174.897 174.900 -0.023 0.000 1.349 83 G CA -0.207 44.874 45.100 -0.032 0.000 1.000 83 G HN 0.692 nan 8.290 nan 0.000 0.605 84 V N 0.335 120.238 119.914 -0.018 0.000 2.295 84 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 84 V C 2.559 178.649 176.094 -0.006 0.000 1.049 84 V CA 2.660 64.954 62.300 -0.010 0.000 1.024 84 V CB -0.656 31.163 31.823 -0.006 0.000 0.648 84 V HN 0.838 nan 8.190 nan 0.000 0.447 85 S N 0.661 116.358 115.700 -0.005 0.000 2.906 85 S HA 0.438 4.908 4.470 -0.000 0.000 0.234 85 S C 0.777 175.376 174.600 -0.001 0.000 0.973 85 S CA 0.240 58.438 58.200 -0.002 0.000 1.036 85 S CB -0.681 62.518 63.200 -0.001 0.000 0.798 85 S HN 0.578 nan 8.310 nan 0.000 0.498 86 A N 1.818 124.637 122.820 -0.002 0.000 2.466 86 A HA 0.196 4.516 4.320 -0.000 0.000 0.238 86 A C 0.473 178.059 177.584 0.002 0.000 1.074 86 A CA -0.296 51.742 52.037 0.001 0.000 0.774 86 A CB 0.183 19.180 19.000 -0.005 0.000 1.015 86 A HN 0.479 nan 8.150 nan 0.000 0.498 87 E N 1.392 121.595 120.200 0.005 0.000 2.289 87 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 87 E C -0.590 176.012 176.600 0.004 0.000 1.032 87 E CA -0.371 56.031 56.400 0.005 0.000 0.854 87 E CB 0.373 30.078 29.700 0.007 0.000 1.046 87 E HN 0.539 nan 8.360 nan 0.000 0.409 88 I N 4.321 124.892 120.570 0.002 0.000 2.532 88 I HA 0.059 4.229 4.170 -0.000 0.000 0.302 88 I C 0.179 176.298 176.117 0.004 0.000 1.176 88 I CA 0.073 61.374 61.300 0.003 0.000 1.975 88 I CB -0.626 37.374 38.000 -0.000 0.000 1.536 88 I HN 0.333 nan 8.210 nan 0.000 0.919 89 A N 6.184 129.008 122.820 0.006 0.000 2.423 89 A HA 0.815 5.135 4.320 -0.000 0.000 0.304 89 A C -2.731 174.859 177.584 0.010 0.000 1.104 89 A CA -1.816 50.225 52.037 0.007 0.000 0.757 89 A CB 1.197 20.200 19.000 0.006 0.000 1.313 89 A HN 0.143 nan 8.150 nan 0.000 0.423 90 P HA 0.367 nan 4.420 nan 0.000 0.267 90 P C 0.979 178.287 177.300 0.014 0.000 1.205 90 P CA 1.879 64.986 63.100 0.012 0.000 0.765 90 P CB 0.935 32.641 31.700 0.010 0.000 0.828 91 G N 2.541 111.352 108.800 0.019 0.000 2.313 91 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 91 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 91 G C 0.273 175.189 174.900 0.027 0.000 1.023 91 G CA -0.456 44.657 45.100 0.023 0.000 0.626 91 G HN 0.525 nan 8.290 nan 0.000 0.503 92 N N 1.316 120.027 118.700 0.020 0.000 2.508 92 N HA 0.546 5.286 4.740 -0.000 0.000 0.264 92 N C -0.222 175.286 175.510 -0.004 0.000 1.216 92 N CA 0.837 53.897 53.050 0.016 0.000 0.943 92 N CB 0.996 39.491 38.487 0.013 0.000 1.113 92 N HN 0.229 nan 8.380 nan 0.000 0.447 93 T N 2.000 116.536 114.554 -0.029 0.000 2.812 93 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 93 T C -0.526 174.114 174.700 -0.100 0.000 0.990 93 T CA -0.706 61.333 62.100 -0.103 0.000 0.960 93 T CB 0.172 68.909 68.868 -0.218 0.000 0.948 93 T HN 0.443 nan 8.240 nan 0.000 0.438 94 L N 0.794 121.964 121.223 -0.089 0.000 2.653 94 L HA 0.721 5.061 4.340 -0.000 0.000 0.257 94 L C -3.066 173.783 176.870 -0.035 0.000 0.969 94 L CA -2.732 52.074 54.840 -0.056 0.000 0.869 94 L CB 1.796 43.841 42.059 -0.023 0.000 1.439 94 L HN 0.241 nan 8.230 nan 0.000 0.414 95 P HA 0.068 nan 4.420 nan 0.000 0.264 95 P C 1.087 178.405 177.300 0.030 0.000 1.183 95 P CA -0.012 63.092 63.100 0.007 0.000 0.763 95 P CB 1.030 32.737 31.700 0.011 0.000 0.807 96 L N 2.818 124.061 121.223 0.033 0.000 2.085 96 L HA -0.344 3.996 4.340 -0.000 0.000 0.218 96 L C 2.594 179.532 176.870 0.113 0.000 1.080 96 L CA 2.310 57.177 54.840 0.044 0.000 0.776 96 L CB -1.180 40.875 42.059 -0.006 0.000 0.891 96 L HN 0.418 nan 8.230 nan 0.000 0.437 97 A N -0.257 122.630 122.820 0.111 0.000 1.892 97 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 97 A C 2.141 179.875 177.584 0.250 0.000 1.188 97 A CA 1.839 54.046 52.037 0.283 0.000 0.631 97 A CB -0.421 18.667 19.000 0.148 0.000 0.822 97 A HN 0.458 nan 8.150 nan 0.000 0.447 98 E N -0.047 120.220 120.200 0.111 0.000 2.268 98 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 98 E C 0.320 176.944 176.600 0.039 0.000 0.995 98 E CA 0.299 56.729 56.400 0.050 0.000 0.836 98 E CB -0.303 29.414 29.700 0.027 0.000 0.763 98 E HN 0.521 nan 8.360 nan 0.000 0.491 99 I N 4.189 124.811 120.570 0.086 0.000 2.416 99 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 99 I C -2.012 174.148 176.117 0.072 0.000 1.051 99 I CA -2.414 58.930 61.300 0.074 0.000 1.375 99 I CB 0.193 38.245 38.000 0.086 0.000 1.407 99 I HN -0.222 nan 8.210 nan 0.000 0.516 100 P HA 0.124 nan 4.420 nan 0.000 0.271 100 P C -0.277 177.038 177.300 0.026 0.000 1.218 100 P CA -0.330 62.748 63.100 -0.035 0.000 0.780 100 P CB 0.792 32.474 31.700 -0.031 0.000 0.901 101 E N 0.486 120.699 120.200 0.022 0.000 2.436 101 E HA 0.227 4.577 4.350 -0.000 0.000 0.262 101 E C 0.934 177.559 176.600 0.041 0.000 1.063 101 E CA 0.430 56.875 56.400 0.076 0.000 0.944 101 E CB -0.251 29.491 29.700 0.071 0.000 0.950 101 E HN 0.776 nan 8.360 nan 0.000 0.444 102 G N 0.657 109.483 108.800 0.042 0.000 2.295 102 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.287 102 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.287 102 G C -0.315 174.598 174.900 0.022 0.000 1.055 102 G CA 0.158 45.273 45.100 0.026 0.000 0.922 102 G HN 0.274 nan 8.290 nan 0.000 0.503 103 V N -0.035 119.896 119.914 0.028 0.000 2.588 103 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 103 V C -2.120 173.990 176.094 0.025 0.000 1.042 103 V CA -1.991 60.324 62.300 0.025 0.000 0.877 103 V CB 2.557 34.396 31.823 0.027 0.000 0.996 103 V HN 0.107 nan 8.190 nan 0.000 0.425 104 P HA 0.265 nan 4.420 nan 0.000 0.271 104 P C -0.868 176.450 177.300 0.029 0.000 1.233 104 P CA 0.295 63.408 63.100 0.023 0.000 0.764 104 P CB 0.720 32.431 31.700 0.019 0.000 0.825 105 V N 4.176 124.111 119.914 0.035 0.000 2.962 105 V HA 0.589 4.709 4.120 -0.000 0.000 0.313 105 V C 0.091 176.220 176.094 0.058 0.000 1.099 105 V CA -0.402 61.926 62.300 0.045 0.000 0.971 105 V CB 2.258 34.110 31.823 0.048 0.000 1.028 105 V HN 0.782 nan 8.190 nan 0.000 0.430 106 C N 1.637 120.979 119.300 0.071 0.000 3.080 106 C HA 0.805 5.265 4.460 -0.000 0.000 0.307 106 C C 0.198 175.259 174.990 0.120 0.000 1.311 106 C CA -0.991 58.078 59.018 0.084 0.000 1.533 106 C CB 1.242 29.021 27.740 0.064 0.000 1.970 106 C HN 1.006 nan 8.230 nan 0.000 0.467 107 N N 0.109 118.878 118.700 0.115 0.000 2.708 107 N HA -0.140 4.600 4.740 -0.000 0.000 0.255 107 N C -0.516 175.107 175.510 0.188 0.000 1.046 107 N CA 0.768 53.886 53.050 0.114 0.000 0.715 107 N CB -0.993 37.574 38.487 0.133 0.000 0.895 107 N HN 0.848 nan 8.380 nan 0.000 0.545 108 V N 0.730 120.766 119.914 0.203 0.000 2.583 108 V HA 0.209 4.329 4.120 -0.000 0.000 0.287 108 V C 1.138 177.395 176.094 0.271 0.000 1.051 108 V CA -0.425 62.031 62.300 0.261 0.000 1.010 108 V CB 1.361 33.352 31.823 0.280 0.000 0.988 108 V HN 0.227 nan 8.190 nan 0.000 0.478 109 E N 1.998 122.337 120.200 0.232 0.000 2.349 109 E HA 0.234 4.584 4.350 -0.000 0.000 0.265 109 E C 0.696 177.456 176.600 0.266 0.000 1.064 109 E CA -0.144 56.349 56.400 0.156 0.000 0.886 109 E CB 1.372 31.155 29.700 0.138 0.000 1.036 109 E HN 0.670 nan 8.360 nan 0.000 0.413 110 S N 0.996 116.804 115.700 0.181 0.000 2.370 110 S HA -0.018 4.452 4.470 -0.000 0.000 0.214 110 S C 0.811 175.505 174.600 0.157 0.000 1.033 110 S CA 0.204 58.588 58.200 0.308 0.000 0.941 110 S CB 0.296 63.593 63.200 0.161 0.000 0.886 110 S HN 0.384 nan 8.310 nan 0.000 0.521 111 S N 2.691 118.441 115.700 0.083 0.000 2.451 111 S HA 0.535 5.005 4.470 -0.000 0.000 0.301 111 S C -2.888 171.743 174.600 0.051 0.000 1.116 111 S CA -2.077 56.157 58.200 0.057 0.000 1.093 111 S CB 1.315 64.536 63.200 0.035 0.000 1.017 111 S HN 0.264 nan 8.310 nan 0.000 0.482 112 P HA 0.154 nan 4.420 nan 0.000 0.260 112 P C 0.769 178.093 177.300 0.039 0.000 1.185 112 P CA 1.048 64.177 63.100 0.048 0.000 0.763 112 P CB 0.222 31.943 31.700 0.035 0.000 0.776 113 G N 4.069 112.900 108.800 0.051 0.000 2.201 113 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.212 113 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.212 113 G C 0.583 175.499 174.900 0.026 0.000 0.994 113 G CA 0.336 45.459 45.100 0.039 0.000 0.644 113 G HN 0.560 nan 8.290 nan 0.000 0.508 114 D N 0.453 120.863 120.400 0.016 0.000 2.350 114 D HA 0.345 4.985 4.640 -0.000 0.000 0.216 114 D C 1.904 178.174 176.300 -0.050 0.000 0.968 114 D CA 1.259 55.247 54.000 -0.020 0.000 0.894 114 D CB -0.667 40.112 40.800 -0.036 0.000 0.909 114 D HN 1.721 nan 8.370 nan 0.000 0.520 115 G N -1.010 107.769 108.800 -0.035 0.000 2.132 115 G HA2 0.157 4.117 3.960 -0.000 0.000 0.228 115 G HA3 0.157 4.117 3.960 -0.000 0.000 0.228 115 G C 0.664 175.330 174.900 -0.390 0.000 1.000 115 G CA 0.143 45.160 45.100 -0.138 0.000 0.693 115 G HN 1.366 nan 8.290 nan 0.000 0.515 116 G N -1.400 107.230 108.800 -0.284 0.000 3.190 116 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 116 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 116 G C 0.154 174.910 174.900 -0.240 0.000 1.033 116 G CA 0.549 45.472 45.100 -0.294 0.000 0.797 116 G HN 0.715 nan 8.290 nan 0.000 0.567 117 K N 1.090 121.332 120.400 -0.264 0.000 2.524 117 K HA 0.292 4.612 4.320 -0.000 0.000 0.210 117 K C 1.069 177.400 176.600 -0.448 0.000 1.340 117 K CA 0.597 56.592 56.287 -0.486 0.000 0.880 117 K CB -0.089 31.847 32.500 -0.941 0.000 1.616 117 K HN 0.449 nan 8.250 nan 0.000 0.457 118 F N 1.696 121.643 119.950 -0.004 0.000 2.380 118 F HA 0.454 4.981 4.527 -0.000 0.000 0.325 118 F C 0.758 176.562 175.800 0.007 0.000 1.136 118 F CA -0.643 57.358 58.000 0.003 0.000 1.171 118 F CB 0.196 39.200 39.000 0.008 0.000 1.230 118 F HN 0.246 nan 8.300 nan 0.000 0.554 119 A N 1.901 124.846 122.820 0.208 0.000 1.786 119 A HA -0.213 4.107 4.320 -0.000 0.000 0.237 119 A C 0.548 178.175 177.584 0.071 0.000 1.309 119 A CA 0.603 52.711 52.037 0.117 0.000 0.713 119 A CB -1.359 17.709 19.000 0.113 0.000 1.194 119 A HN 0.918 nan 8.150 nan 0.000 0.252 120 R N 0.153 120.677 120.500 0.041 0.000 2.519 120 R HA 0.412 4.752 4.340 -0.000 0.000 0.375 120 R C 0.673 176.975 176.300 0.004 0.000 0.926 120 R CA 0.313 56.420 56.100 0.013 0.000 1.166 120 R CB 0.704 30.995 30.300 -0.016 0.000 1.626 120 R HN 1.231 nan 8.270 nan 0.000 0.529 121 A N 1.117 123.945 122.820 0.015 0.000 2.332 121 A HA 0.376 4.696 4.320 -0.000 0.000 0.258 121 A C 0.260 177.847 177.584 0.005 0.000 1.087 121 A CA -0.211 51.831 52.037 0.008 0.000 0.802 121 A CB 0.487 19.498 19.000 0.019 0.000 1.042 121 A HN 0.174 nan 8.150 nan 0.000 0.489 122 S N 0.694 116.393 115.700 -0.002 0.000 2.643 122 S HA 0.389 4.859 4.470 -0.000 0.000 0.329 122 S C 1.301 175.902 174.600 0.002 0.000 1.193 122 S CA 0.801 58.999 58.200 -0.004 0.000 1.293 122 S CB -0.449 62.746 63.200 -0.008 0.000 1.205 122 S HN 2.081 nan 8.310 nan 0.000 0.550 123 G N 1.370 110.173 108.800 0.005 0.000 2.195 123 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.224 123 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.224 123 G C 0.294 175.202 174.900 0.013 0.000 0.990 123 G CA -0.104 45.001 45.100 0.007 0.000 0.639 123 G HN 1.145 nan 8.290 nan 0.000 0.514 124 V N -0.637 119.288 119.914 0.018 0.000 3.596 124 V HA 0.897 5.017 4.120 -0.000 0.000 0.288 124 V C -0.039 176.072 176.094 0.028 0.000 1.021 124 V CA 0.162 62.477 62.300 0.024 0.000 1.020 124 V CB 1.403 33.245 31.823 0.031 0.000 1.243 124 V HN 1.768 nan 8.190 nan 0.000 0.433 125 N N -1.466 117.253 118.700 0.032 0.000 3.521 125 N HA 0.646 5.386 4.740 -0.000 0.000 0.228 125 N C -0.974 174.556 175.510 0.033 0.000 1.328 125 N CA -0.250 52.821 53.050 0.036 0.000 0.907 125 N CB 1.091 39.596 38.487 0.029 0.000 1.487 125 N HN 1.181 nan 8.380 nan 0.000 0.503 126 A N -0.055 122.786 122.820 0.036 0.000 2.261 126 A HA 0.804 5.123 4.320 -0.000 0.000 0.323 126 A C -0.814 176.780 177.584 0.016 0.000 1.107 126 A CA -0.342 51.708 52.037 0.022 0.000 0.883 126 A CB 1.351 20.367 19.000 0.026 0.000 1.251 126 A HN 0.747 nan 8.150 nan 0.000 0.502 127 Q N -0.306 119.496 119.800 0.004 0.000 2.274 127 Q HA 0.530 4.870 4.340 -0.000 0.000 0.268 127 Q C -1.811 174.191 176.000 0.003 0.000 1.015 127 Q CA -0.412 55.395 55.803 0.007 0.000 0.775 127 Q CB 1.549 30.289 28.738 0.004 0.000 1.256 127 Q HN 0.681 nan 8.270 nan 0.000 0.442 128 L N 5.633 126.867 121.223 0.017 0.000 2.313 128 L HA 0.366 4.706 4.340 -0.000 0.000 0.282 128 L C -0.913 175.975 176.870 0.031 0.000 1.092 128 L CA 0.574 55.427 54.840 0.022 0.000 0.831 128 L CB 0.180 42.269 42.059 0.051 0.000 1.159 128 L HN 0.971 nan 8.230 nan 0.000 0.442 129 L N 2.197 123.430 121.223 0.018 0.000 2.985 129 L HA 0.332 4.672 4.340 -0.000 0.000 0.177 129 L C 0.598 177.496 176.870 0.046 0.000 1.387 129 L CA -0.219 54.636 54.840 0.024 0.000 0.982 129 L CB -0.476 41.585 42.059 0.004 0.000 1.376 129 L HN 0.426 nan 8.230 nan 0.000 0.603 130 T N -0.628 113.939 114.554 0.021 0.000 2.910 130 T HA 0.296 4.646 4.350 -0.000 0.000 0.293 130 T C -0.840 173.876 174.700 0.027 0.000 1.015 130 T CA -0.032 62.089 62.100 0.034 0.000 1.094 130 T CB 1.022 69.893 68.868 0.006 0.000 0.968 130 T HN 0.136 nan 8.240 nan 0.000 0.521 131 H N -0.018 119.049 119.070 -0.005 0.000 2.737 131 H HA 0.651 5.207 4.556 -0.000 0.000 0.358 131 H C -0.068 175.259 175.328 -0.003 0.000 1.187 131 H CA -0.323 55.723 56.048 -0.003 0.000 1.221 131 H CB 1.989 31.750 29.762 -0.002 0.000 1.799 131 H HN 0.796 nan 8.280 nan 0.000 0.568 132 D N -1.603 118.861 120.400 0.106 0.000 4.359 132 D HA 0.259 4.899 4.640 -0.000 0.000 0.344 132 D C 0.069 176.417 176.300 0.080 0.000 1.642 132 D CA -0.397 53.643 54.000 0.067 0.000 0.981 132 D CB 0.665 41.469 40.800 0.007 0.000 1.479 132 D HN 0.451 nan 8.370 nan 0.000 0.647 133 R N -0.838 119.684 120.500 0.036 0.000 2.507 133 R HA 0.354 4.694 4.340 -0.000 0.000 0.230 133 R C 0.779 177.085 176.300 0.012 0.000 0.897 133 R CA -0.005 56.115 56.100 0.033 0.000 1.006 133 R CB 0.420 30.736 30.300 0.028 0.000 1.341 133 R HN 0.229 nan 8.270 nan 0.000 0.604 134 N N -0.063 118.636 118.700 -0.001 0.000 2.463 134 N HA 0.051 4.791 4.740 -0.000 0.000 0.183 134 N C -0.127 175.368 175.510 -0.026 0.000 1.064 134 N CA 0.538 53.583 53.050 -0.009 0.000 0.879 134 N CB 1.661 40.144 38.487 -0.006 0.000 1.148 134 N HN -0.083 nan 8.380 nan 0.000 0.451 135 V N 0.271 120.159 119.914 -0.044 0.000 2.924 135 V HA 0.697 4.817 4.120 -0.000 0.000 0.300 135 V C -1.792 174.231 176.094 -0.119 0.000 1.227 135 V CA -0.824 61.435 62.300 -0.068 0.000 0.954 135 V CB 1.679 33.473 31.823 -0.047 0.000 1.055 135 V HN 0.162 nan 8.190 nan 0.000 0.429 136 A N 5.761 128.482 122.820 -0.165 0.000 2.304 136 A HA 0.835 5.155 4.320 -0.000 0.000 0.323 136 A C -0.695 176.805 177.584 -0.141 0.000 1.195 136 A CA -0.544 51.347 52.037 -0.244 0.000 0.826 136 A CB 1.599 20.364 19.000 -0.391 0.000 1.184 136 A HN 1.222 nan 8.150 nan 0.000 0.496 137 V N 3.076 122.925 119.914 -0.109 0.000 2.461 137 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 137 V C -0.098 175.955 176.094 -0.067 0.000 1.047 137 V CA -0.261 61.994 62.300 -0.076 0.000 0.955 137 V CB 1.107 32.899 31.823 -0.052 0.000 0.988 137 V HN 0.577 nan 8.190 nan 0.000 0.471 138 V N 5.093 124.960 119.914 -0.079 0.000 2.378 138 V HA 0.366 4.486 4.120 -0.000 0.000 0.288 138 V C 0.118 176.164 176.094 -0.080 0.000 1.016 138 V CA -0.974 61.282 62.300 -0.072 0.000 0.840 138 V CB 1.558 33.328 31.823 -0.087 0.000 0.994 138 V HN 0.837 nan 8.190 nan 0.000 0.431 139 K N 5.466 125.835 120.400 -0.051 0.000 2.310 139 K HA 0.472 4.792 4.320 -0.000 0.000 0.290 139 K C -0.440 176.133 176.600 -0.046 0.000 1.077 139 K CA -0.368 55.891 56.287 -0.046 0.000 0.922 139 K CB 0.380 32.865 32.500 -0.025 0.000 1.057 139 K HN 0.600 nan 8.250 nan 0.000 0.479 140 L N 6.118 127.300 121.223 -0.068 0.000 2.466 140 L HA 0.197 4.537 4.340 -0.000 0.000 0.257 140 L C -0.972 175.888 176.870 -0.016 0.000 1.189 140 L CA -1.819 52.987 54.840 -0.056 0.000 0.813 140 L CB 0.449 42.444 42.059 -0.108 0.000 1.118 140 L HN 0.581 nan 8.230 nan 0.000 0.471 141 P HA -0.174 nan 4.420 nan 0.000 0.218 141 P C 1.151 178.461 177.300 0.018 0.000 1.146 141 P CA 1.403 64.515 63.100 0.021 0.000 0.813 141 P CB 0.130 31.853 31.700 0.039 0.000 0.778 142 S N -1.979 113.729 115.700 0.014 0.000 2.528 142 S HA 0.302 4.772 4.470 -0.000 0.000 0.219 142 S C 1.538 176.141 174.600 0.004 0.000 0.985 142 S CA 0.498 58.706 58.200 0.014 0.000 0.914 142 S CB -0.896 62.315 63.200 0.018 0.000 0.776 142 S HN 0.316 nan 8.310 nan 0.000 0.526 143 G N 0.810 109.607 108.800 -0.005 0.000 2.141 143 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.195 143 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.195 143 G C -0.354 174.534 174.900 -0.019 0.000 1.012 143 G CA 0.040 45.135 45.100 -0.009 0.000 0.696 143 G HN 0.664 nan 8.290 nan 0.000 0.508 144 E N 0.284 120.464 120.200 -0.033 0.000 2.191 144 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 144 E C 0.608 177.169 176.600 -0.065 0.000 0.972 144 E CA -1.062 55.310 56.400 -0.046 0.000 0.804 144 E CB 0.361 30.028 29.700 -0.055 0.000 1.110 144 E HN 0.118 nan 8.360 nan 0.000 0.394 145 M N 4.034 123.600 119.600 -0.056 0.000 2.264 145 M HA 0.166 4.646 4.480 -0.000 0.000 0.340 145 M C -0.377 175.874 176.300 -0.083 0.000 1.420 145 M CA -0.247 55.016 55.300 -0.061 0.000 1.254 145 M CB 0.015 32.590 32.600 -0.042 0.000 1.575 145 M HN 0.196 nan 8.290 nan 0.000 0.452 146 K N 3.871 124.200 120.400 -0.118 0.000 2.263 146 K HA 0.329 4.649 4.320 -0.000 0.000 0.272 146 K C -0.572 175.957 176.600 -0.120 0.000 1.033 146 K CA -0.236 55.960 56.287 -0.152 0.000 0.884 146 K CB 0.824 33.158 32.500 -0.277 0.000 1.107 146 K HN 0.440 nan 8.250 nan 0.000 0.460 147 R N 4.680 125.126 120.500 -0.090 0.000 2.210 147 R HA 0.311 4.651 4.340 -0.000 0.000 0.338 147 R C -0.423 175.838 176.300 -0.065 0.000 1.062 147 R CA -0.286 55.772 56.100 -0.070 0.000 0.902 147 R CB 0.321 30.591 30.300 -0.050 0.000 1.050 147 R HN 0.422 nan 8.270 nan 0.000 0.461 148 L N 1.744 122.926 121.223 -0.068 0.000 2.334 148 L HA 0.259 4.599 4.340 -0.000 0.000 0.273 148 L C -0.033 176.814 176.870 -0.039 0.000 1.013 148 L CA -1.169 53.645 54.840 -0.043 0.000 0.816 148 L CB 1.935 43.973 42.059 -0.036 0.000 1.278 148 L HN 0.492 nan 8.230 nan 0.000 0.431 149 D N 4.225 124.617 120.400 -0.013 0.000 2.412 149 D HA 0.019 4.659 4.640 -0.000 0.000 0.257 149 D C -1.335 174.955 176.300 -0.018 0.000 1.217 149 D CA -1.292 52.701 54.000 -0.012 0.000 0.897 149 D CB 1.058 41.862 40.800 0.007 0.000 1.132 149 D HN 0.214 nan 8.370 nan 0.000 0.493 150 P HA -0.250 nan 4.420 nan 0.000 0.219 150 P C 1.003 178.301 177.300 -0.005 0.000 1.144 150 P CA 0.992 64.064 63.100 -0.046 0.000 0.806 150 P CB 0.363 32.035 31.700 -0.046 0.000 0.771 151 Q N -0.539 119.265 119.800 0.006 0.000 2.435 151 Q HA 0.008 4.348 4.340 -0.000 0.000 0.207 151 Q C 0.270 176.286 176.000 0.025 0.000 0.956 151 Q CA 0.170 55.983 55.803 0.016 0.000 0.917 151 Q CB -1.125 27.622 28.738 0.015 0.000 0.997 151 Q HN 0.181 nan 8.270 nan 0.000 0.497 152 C N 2.683 122.002 119.300 0.032 0.000 2.657 152 C HA 0.175 4.635 4.460 -0.000 0.000 0.404 152 C C 0.590 175.615 174.990 0.060 0.000 1.369 152 C CA -0.582 58.471 59.018 0.058 0.000 1.665 152 C CB -0.906 26.879 27.740 0.075 0.000 2.453 152 C HN 0.366 nan 8.230 nan 0.000 0.599 153 R N 2.102 122.644 120.500 0.069 0.000 2.694 153 R HA 0.538 4.878 4.340 -0.000 0.000 0.268 153 R C 0.014 176.355 176.300 0.069 0.000 1.061 153 R CA 0.210 56.324 56.100 0.023 0.000 1.133 153 R CB 0.553 30.838 30.300 -0.024 0.000 1.020 153 R HN 0.878 nan 8.270 nan 0.000 0.475 154 A N 1.078 123.886 122.820 -0.020 0.000 2.594 154 A HA 0.341 4.661 4.320 -0.000 0.000 0.296 154 A C -0.863 176.716 177.584 -0.009 0.000 1.056 154 A CA -0.747 51.328 52.037 0.063 0.000 0.693 154 A CB 1.611 20.667 19.000 0.092 0.000 1.278 154 A HN 0.543 nan 8.150 nan 0.000 0.408 155 T N 1.973 116.558 114.554 0.052 0.000 2.909 155 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 155 T C 0.269 174.993 174.700 0.041 0.000 1.002 155 T CA -0.015 62.105 62.100 0.035 0.000 1.074 155 T CB 0.534 69.452 68.868 0.084 0.000 0.984 155 T HN 0.431 nan 8.240 nan 0.000 0.495 156 I N 2.418 123.004 120.570 0.027 0.000 2.395 156 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 156 I C 1.018 177.152 176.117 0.028 0.000 1.023 156 I CA 0.409 61.725 61.300 0.027 0.000 1.350 156 I CB 0.598 38.609 38.000 0.019 0.000 1.409 156 I HN 0.934 nan 8.210 nan 0.000 0.507 157 G N 4.428 113.245 108.800 0.028 0.000 2.434 157 G HA2 0.040 4.000 3.960 -0.000 0.000 0.671 157 G HA3 0.040 4.000 3.960 -0.000 0.000 0.671 157 G C -0.963 173.954 174.900 0.028 0.000 1.280 157 G CA -0.482 44.633 45.100 0.025 0.000 0.975 157 G HN 0.832 nan 8.290 nan 0.000 0.510 158 V N -1.644 118.284 119.914 0.023 0.000 2.612 158 V HA 0.828 4.948 4.120 -0.000 0.000 0.301 158 V C 0.903 177.010 176.094 0.022 0.000 1.046 158 V CA -0.709 61.605 62.300 0.023 0.000 0.946 158 V CB 1.524 33.358 31.823 0.017 0.000 1.003 158 V HN 1.501 nan 8.190 nan 0.000 0.459 159 V N 4.189 124.117 119.914 0.023 0.000 2.540 159 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 159 V C 1.292 177.392 176.094 0.009 0.000 1.024 159 V CA 0.580 62.891 62.300 0.017 0.000 1.105 159 V CB -0.089 31.744 31.823 0.015 0.000 0.938 159 V HN 1.395 nan 8.190 nan 0.000 0.482 160 A N 4.027 126.850 122.820 0.006 0.000 2.387 160 A HA 0.525 4.845 4.320 -0.000 0.000 0.251 160 A C 1.501 179.084 177.584 -0.002 0.000 1.113 160 A CA 0.370 52.408 52.037 0.002 0.000 0.794 160 A CB -0.488 18.512 19.000 0.000 0.000 1.069 160 A HN 2.398 nan 8.150 nan 0.000 0.506 161 G N -0.986 107.812 108.800 -0.003 0.000 2.212 161 G HA2 0.147 4.107 3.960 -0.000 0.000 0.255 161 G HA3 0.147 4.107 3.960 -0.000 0.000 0.255 161 G C 0.766 175.661 174.900 -0.008 0.000 1.062 161 G CA 0.613 45.710 45.100 -0.005 0.000 0.815 161 G HN 1.863 nan 8.290 nan 0.000 0.497 162 G N -1.575 107.221 108.800 -0.006 0.000 2.684 162 G HA2 0.554 4.514 3.960 -0.000 0.000 0.255 162 G HA3 0.554 4.514 3.960 -0.000 0.000 0.255 162 G C 1.539 176.432 174.900 -0.012 0.000 1.219 162 G CA 1.057 46.154 45.100 -0.006 0.000 0.901 162 G HN 1.913 nan 8.290 nan 0.000 0.548 163 G N -0.822 107.971 108.800 -0.011 0.000 2.166 163 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 163 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 163 G C 1.354 176.235 174.900 -0.031 0.000 0.986 163 G CA 1.086 46.175 45.100 -0.018 0.000 0.683 163 G HN 0.865 nan 8.290 nan 0.000 0.527 164 R N -0.300 120.180 120.500 -0.034 0.000 2.115 164 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 164 R C 2.411 178.664 176.300 -0.077 0.000 1.111 164 R CA 1.960 58.025 56.100 -0.059 0.000 0.976 164 R CB -0.442 29.829 30.300 -0.047 0.000 0.870 164 R HN 0.365 nan 8.270 nan 0.000 0.445 165 T N 1.182 115.711 114.554 -0.041 0.000 2.962 165 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 165 T C 0.822 175.504 174.700 -0.031 0.000 1.088 165 T CA 1.232 63.316 62.100 -0.026 0.000 1.127 165 T CB -0.174 68.698 68.868 0.007 0.000 0.883 165 T HN 0.344 nan 8.240 nan 0.000 0.493 166 D N 1.114 121.493 120.400 -0.034 0.000 2.117 166 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 166 D C 1.115 177.391 176.300 -0.040 0.000 0.987 166 D CA 1.067 55.051 54.000 -0.027 0.000 0.829 166 D CB -0.028 40.758 40.800 -0.023 0.000 0.961 166 D HN 0.348 nan 8.370 nan 0.000 0.460 167 K N 1.721 122.077 120.400 -0.074 0.000 2.205 167 K HA 0.199 4.519 4.320 -0.000 0.000 0.279 167 K C -2.329 174.193 176.600 -0.130 0.000 1.027 167 K CA -1.418 54.815 56.287 -0.089 0.000 0.932 167 K CB 1.235 33.670 32.500 -0.107 0.000 1.032 167 K HN -0.070 nan 8.250 nan 0.000 0.466 168 P HA 0.071 nan 4.420 nan 0.000 0.277 168 P C 0.078 177.344 177.300 -0.057 0.000 1.240 168 P CA -0.256 62.833 63.100 -0.019 0.000 0.798 168 P CB 0.516 32.245 31.700 0.047 0.000 0.979 169 F N 0.744 120.700 119.950 0.010 0.000 2.269 169 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 169 F C 2.225 178.034 175.800 0.016 0.000 1.082 169 F CA 1.117 59.121 58.000 0.007 0.000 1.360 169 F CB -0.447 38.551 39.000 -0.003 0.000 1.041 169 F HN 0.074 nan 8.300 nan 0.000 0.512 170 V N -1.555 118.472 119.914 0.188 0.000 0.449 170 V HA -0.419 3.701 4.120 -0.000 0.000 0.092 170 V C 0.245 176.411 176.094 0.120 0.000 2.531 170 V CA 2.275 64.646 62.300 0.119 0.000 3.708 170 V CB -1.388 30.481 31.823 0.077 0.000 0.981 170 V HN 0.502 nan 8.190 nan 0.000 1.031 171 K N -1.144 119.343 120.400 0.145 0.000 2.533 171 K HA 0.902 5.222 4.320 -0.000 0.000 0.272 171 K C 0.560 177.234 176.600 0.123 0.000 0.985 171 K CA -0.193 56.164 56.287 0.116 0.000 0.876 171 K CB 2.159 34.711 32.500 0.086 0.000 1.452 171 K HN 0.345 nan 8.250 nan 0.000 0.439 172 A N 1.365 124.262 122.820 0.128 0.000 1.908 172 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 172 A C 2.051 179.699 177.584 0.106 0.000 1.181 172 A CA 2.224 54.381 52.037 0.200 0.000 0.627 172 A CB -1.562 17.599 19.000 0.269 0.000 0.818 172 A HN 0.947 nan 8.150 nan 0.000 0.445 173 G N 0.378 109.202 108.800 0.041 0.000 2.513 173 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 173 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 173 G C 1.364 176.205 174.900 -0.098 0.000 1.160 173 G CA 1.308 46.355 45.100 -0.089 0.000 0.767 173 G HN 0.577 nan 8.290 nan 0.000 0.571 174 N N 0.435 119.183 118.700 0.082 0.000 2.244 174 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 174 N C 2.070 177.667 175.510 0.145 0.000 1.016 174 N CA 0.707 53.882 53.050 0.208 0.000 0.866 174 N CB -0.223 38.425 38.487 0.268 0.000 0.980 174 N HN 0.168 nan 8.380 nan 0.000 0.430 175 K N 0.734 121.075 120.400 -0.098 0.000 2.025 175 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 175 K C 1.931 178.076 176.600 -0.758 0.000 1.049 175 K CA 0.889 56.810 56.287 -0.611 0.000 0.933 175 K CB -0.595 31.376 32.500 -0.883 0.000 0.714 175 K HN 0.397 nan 8.250 nan 0.000 0.438 176 H N 0.266 118.874 119.070 -0.770 0.000 2.265 176 H HA -0.193 4.362 4.556 -0.000 0.000 0.293 176 H C 2.033 177.166 175.328 -0.325 0.000 1.089 176 H CA 2.380 58.091 56.048 -0.561 0.000 1.244 176 H CB -0.003 29.597 29.762 -0.270 0.000 1.355 176 H HN 0.288 nan 8.280 nan 0.000 0.485 177 H N 0.411 119.531 119.070 0.084 0.000 2.319 177 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 177 H C 2.398 177.699 175.328 -0.046 0.000 1.092 177 H CA 1.582 57.671 56.048 0.069 0.000 1.302 177 H CB -0.391 29.438 29.762 0.111 0.000 1.373 177 H HN 0.434 nan 8.280 nan 0.000 0.497 178 K N 0.240 120.677 120.400 0.062 0.000 2.032 178 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 178 K C 2.199 178.754 176.600 -0.075 0.000 1.048 178 K CA 1.482 57.787 56.287 0.030 0.000 0.927 178 K CB -0.048 32.514 32.500 0.103 0.000 0.712 178 K HN 0.038 nan 8.250 nan 0.000 0.441 179 M N 1.542 120.994 119.600 -0.247 0.000 2.108 179 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 179 M C 1.974 178.200 176.300 -0.123 0.000 1.066 179 M CA 1.639 56.796 55.300 -0.239 0.000 1.107 179 M CB -0.225 32.123 32.600 -0.421 0.000 1.356 179 M HN 0.037 nan 8.290 nan 0.000 0.406 180 K N -0.615 119.693 120.400 -0.154 0.000 2.362 180 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 180 K C 1.119 177.723 176.600 0.006 0.000 1.045 180 K CA 1.337 57.572 56.287 -0.087 0.000 0.936 180 K CB -0.089 32.354 32.500 -0.095 0.000 0.747 180 K HN 0.393 nan 8.250 nan 0.000 0.467 181 A N 0.409 123.249 122.820 0.033 0.000 2.345 181 A HA 0.158 4.478 4.320 -0.000 0.000 0.225 181 A C -0.021 177.663 177.584 0.168 0.000 1.243 181 A CA -0.219 51.880 52.037 0.104 0.000 0.875 181 A CB 0.176 19.227 19.000 0.084 0.000 0.929 181 A HN 0.010 nan 8.150 nan 0.000 0.502 182 R N -1.800 118.766 120.500 0.110 0.000 2.888 182 R HA 0.473 4.813 4.340 -0.000 0.000 0.264 182 R C 0.303 176.663 176.300 0.100 0.000 1.045 182 R CA -0.402 55.783 56.100 0.141 0.000 0.962 182 R CB 0.687 31.033 30.300 0.076 0.000 1.210 182 R HN 0.090 nan 8.270 nan 0.000 0.479 183 G N 0.850 109.715 108.800 0.107 0.000 3.401 183 G HA2 0.211 4.171 3.960 -0.000 0.000 0.251 183 G HA3 0.211 4.171 3.960 -0.000 0.000 0.251 183 G C -0.684 174.275 174.900 0.098 0.000 0.960 183 G CA 0.172 45.320 45.100 0.081 0.000 1.900 183 G HN 0.301 nan 8.290 nan 0.000 0.645 184 T N 0.028 114.633 114.554 0.084 0.000 2.879 184 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 184 T C -0.376 174.389 174.700 0.107 0.000 0.993 184 T CA -0.836 61.328 62.100 0.108 0.000 0.975 184 T CB 2.277 71.197 68.868 0.086 0.000 0.981 184 T HN 0.267 nan 8.240 nan 0.000 0.439 185 K N 2.548 123.031 120.400 0.139 0.000 2.312 185 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 185 K C -1.422 175.287 176.600 0.182 0.000 1.062 185 K CA -0.506 55.828 56.287 0.077 0.000 0.934 185 K CB 0.454 32.976 32.500 0.037 0.000 1.027 185 K HN 0.702 nan 8.250 nan 0.000 0.478 186 W N 6.767 128.031 121.300 -0.060 0.000 3.107 186 W HA 0.486 5.146 4.660 -0.000 0.000 0.331 186 W C -2.253 174.232 176.519 -0.057 0.000 1.204 186 W CA -1.618 55.694 57.345 -0.055 0.000 1.184 186 W CB 1.135 30.549 29.460 -0.076 0.000 1.421 186 W HN 0.624 nan 8.180 nan 0.000 0.544 187 P HA 0.271 nan 4.420 nan 0.000 0.286 187 P C -1.203 175.748 177.300 -0.582 0.000 1.293 187 P CA -0.145 62.087 63.100 -1.446 0.000 0.770 187 P CB 0.794 31.662 31.700 -1.387 0.000 1.206 188 N N -0.441 117.979 118.700 -0.468 0.000 2.446 188 N HA 0.268 5.008 4.740 -0.000 0.000 0.265 188 N C -0.818 174.589 175.510 -0.171 0.000 0.975 188 N CA -0.404 52.527 53.050 -0.200 0.000 0.928 188 N CB 1.830 40.264 38.487 -0.089 0.000 1.160 188 N HN 0.090 nan 8.380 nan 0.000 0.495 189 V N 3.193 123.027 119.914 -0.134 0.000 2.406 189 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 189 V C 0.784 176.815 176.094 -0.106 0.000 1.043 189 V CA -0.648 61.584 62.300 -0.114 0.000 0.915 189 V CB 0.616 32.381 31.823 -0.097 0.000 0.988 189 V HN 0.487 nan 8.190 nan 0.000 0.466 190 R N 3.193 123.638 120.500 -0.092 0.000 2.623 190 R HA 0.182 4.522 4.340 -0.000 0.000 0.271 190 R C 1.625 177.828 176.300 -0.163 0.000 1.043 190 R CA 0.762 56.806 56.100 -0.094 0.000 1.083 190 R CB 0.248 30.522 30.300 -0.044 0.000 0.974 190 R HN 0.894 nan 8.270 nan 0.000 0.436 191 G N 1.278 109.895 108.800 -0.304 0.000 2.440 191 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 191 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 191 G C 1.195 175.985 174.900 -0.183 0.000 1.154 191 G CA 0.654 45.358 45.100 -0.660 0.000 0.767 191 G HN 0.408 nan 8.290 nan 0.000 0.552 192 V N 1.265 121.180 119.914 0.003 0.000 2.660 192 V HA -0.144 3.976 4.120 -0.000 0.000 0.257 192 V C 3.040 179.136 176.094 0.002 0.000 1.088 192 V CA 1.882 64.207 62.300 0.042 0.000 1.106 192 V CB -0.472 31.366 31.823 0.026 0.000 0.686 192 V HN 0.500 nan 8.190 nan 0.000 0.481 193 A N -1.596 121.209 122.820 -0.026 0.000 2.238 193 A HA 0.295 4.615 4.320 -0.000 0.000 0.210 193 A C 1.240 178.812 177.584 -0.020 0.000 1.179 193 A CA 0.195 52.218 52.037 -0.023 0.000 0.827 193 A CB -0.128 18.851 19.000 -0.035 0.000 0.856 193 A HN 0.487 nan 8.150 nan 0.000 0.488 194 M N -0.102 119.484 119.600 -0.023 0.000 2.219 194 M HA 0.237 4.717 4.480 -0.000 0.000 0.280 194 M C -0.220 176.093 176.300 0.021 0.000 1.189 194 M CA -0.628 54.670 55.300 -0.004 0.000 1.010 194 M CB 0.080 32.679 32.600 -0.003 0.000 1.422 194 M HN 0.076 nan 8.290 nan 0.000 0.504 195 N N -0.034 118.682 118.700 0.026 0.000 2.434 195 N HA 0.304 5.044 4.740 -0.000 0.000 0.266 195 N C 0.602 176.138 175.510 0.042 0.000 1.223 195 N CA -0.006 53.060 53.050 0.027 0.000 0.972 195 N CB 0.923 39.421 38.487 0.019 0.000 1.207 195 N HN 0.737 nan 8.380 nan 0.000 0.525 196 A N 0.602 123.442 122.820 0.033 0.000 1.892 196 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 196 A C 2.124 179.726 177.584 0.030 0.000 1.188 196 A CA 2.035 54.093 52.037 0.034 0.000 0.631 196 A CB -0.991 18.021 19.000 0.020 0.000 0.822 196 A HN 0.482 nan 8.150 nan 0.000 0.447 197 V N 0.521 120.448 119.914 0.021 0.000 2.392 197 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 197 V C 1.490 177.594 176.094 0.017 0.000 1.059 197 V CA 2.801 65.109 62.300 0.013 0.000 1.051 197 V CB -0.617 31.212 31.823 0.010 0.000 0.658 197 V HN 0.594 nan 8.190 nan 0.000 0.455 198 D N -1.672 118.751 120.400 0.037 0.000 2.349 198 D HA 0.150 4.790 4.640 -0.000 0.000 0.215 198 D C 0.394 176.759 176.300 0.109 0.000 1.016 198 D CA 0.585 54.617 54.000 0.054 0.000 0.870 198 D CB 0.193 41.024 40.800 0.052 0.000 0.917 198 D HN 0.757 nan 8.370 nan 0.000 0.524 199 H N -2.366 116.685 119.070 -0.032 0.000 3.020 199 H HA 0.124 4.680 4.556 -0.000 0.000 0.303 199 H C -2.292 173.010 175.328 -0.043 0.000 1.332 199 H CA -0.766 55.245 56.048 -0.061 0.000 1.282 199 H CB 1.464 31.189 29.762 -0.061 0.000 1.928 199 H HN -0.334 nan 8.280 nan 0.000 0.519 200 P HA -0.064 nan 4.420 nan 0.000 0.218 200 P C 0.785 178.245 177.300 0.267 0.000 1.148 200 P CA 1.391 64.420 63.100 -0.118 0.000 0.822 200 P CB 0.145 31.651 31.700 -0.324 0.000 0.784 201 F N -1.277 118.864 119.950 0.319 0.000 2.797 201 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 201 F C 1.650 177.494 175.800 0.074 0.000 1.130 201 F CA -0.811 57.299 58.000 0.184 0.000 1.387 201 F CB -0.079 39.028 39.000 0.178 0.000 1.107 201 F HN -0.108 nan 8.300 nan 0.000 0.577 202 G N 0.549 109.520 108.800 0.286 0.000 2.503 202 G HA2 0.456 4.416 3.960 -0.000 0.000 0.257 202 G HA3 0.456 4.416 3.960 -0.000 0.000 0.257 202 G C 0.176 175.111 174.900 0.059 0.000 1.214 202 G CA 0.495 45.673 45.100 0.129 0.000 0.839 202 G HN 0.452 nan 8.290 nan 0.000 0.559 203 G N -0.813 108.001 108.800 0.025 0.000 2.352 203 G HA2 0.573 4.533 3.960 -0.000 0.000 0.324 203 G HA3 0.573 4.533 3.960 -0.000 0.000 0.324 203 G C 0.526 175.421 174.900 -0.008 0.000 1.249 203 G CA 0.464 45.568 45.100 0.006 0.000 1.053 203 G HN 2.828 nan 8.290 nan 0.000 0.492 204 G N -1.909 106.893 108.800 0.004 0.000 2.796 204 G HA2 0.412 4.372 3.960 -0.000 0.000 0.226 204 G HA3 0.412 4.372 3.960 -0.000 0.000 0.226 204 G C 1.196 176.129 174.900 0.054 0.000 1.381 204 G CA 1.052 46.177 45.100 0.041 0.000 0.867 204 G HN 2.447 nan 8.290 nan 0.000 0.552 205 G N -0.664 108.184 108.800 0.079 0.000 3.159 205 G HA2 0.555 4.515 3.960 -0.000 0.000 0.232 205 G HA3 0.555 4.515 3.960 -0.000 0.000 0.232 205 G C 0.572 175.508 174.900 0.058 0.000 1.116 205 G CA 1.060 46.192 45.100 0.054 0.000 0.767 205 G HN 1.233 nan 8.290 nan 0.000 0.547 206 R N -0.679 119.883 120.500 0.103 0.000 2.739 206 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 206 R C -1.353 175.056 176.300 0.181 0.000 1.010 206 R CA -0.870 55.292 56.100 0.105 0.000 0.897 206 R CB 0.963 31.301 30.300 0.063 0.000 1.236 206 R HN -0.034 nan 8.270 nan 0.000 0.466 207 Q N 1.883 121.755 119.800 0.119 0.000 2.295 207 Q HA 0.226 4.566 4.340 -0.000 0.000 0.259 207 Q C -1.083 175.019 176.000 0.171 0.000 0.976 207 Q CA 0.084 55.946 55.803 0.099 0.000 0.923 207 Q CB 0.655 29.419 28.738 0.043 0.000 1.185 207 Q HN 0.807 nan 8.270 nan 0.000 0.410 208 H N -0.072 118.970 119.070 -0.046 0.000 3.057 208 H HA 0.327 4.883 4.556 -0.000 0.000 0.308 208 H C -3.069 172.178 175.328 -0.135 0.000 1.276 208 H CA -1.811 54.182 56.048 -0.090 0.000 1.325 208 H CB 0.486 30.205 29.762 -0.072 0.000 1.963 208 H HN 0.304 nan 8.280 nan 0.000 0.524 209 P HA 0.121 nan 4.420 nan 0.000 0.271 209 P C 0.795 177.874 177.300 -0.369 0.000 1.216 209 P CA 0.207 62.952 63.100 -0.592 0.000 0.776 209 P CB 1.292 32.356 31.700 -1.059 0.000 0.881 210 G N 2.338 110.999 108.800 -0.232 0.000 2.848 210 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.208 210 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.208 210 G C 0.516 175.401 174.900 -0.025 0.000 1.152 210 G CA 0.290 45.322 45.100 -0.113 0.000 0.789 210 G HN 0.474 nan 8.290 nan 0.000 0.531 211 K N -0.992 119.385 120.400 -0.040 0.000 2.499 211 K HA 0.344 4.664 4.320 -0.000 0.000 0.284 211 K C -2.876 173.706 176.600 -0.029 0.000 1.039 211 K CA -1.574 54.717 56.287 0.007 0.000 0.873 211 K CB 1.504 34.046 32.500 0.069 0.000 1.545 211 K HN -0.224 nan 8.250 nan 0.000 0.402 212 P HA 0.148 nan 4.420 nan 0.000 0.275 212 P C -0.570 176.763 177.300 0.055 0.000 1.228 212 P CA -0.144 62.961 63.100 0.007 0.000 0.786 212 P CB 0.842 32.556 31.700 0.023 0.000 0.927 213 K N 0.232 120.660 120.400 0.047 0.000 2.288 213 K HA 0.049 4.368 4.320 -0.000 0.000 0.201 213 K C 0.539 177.242 176.600 0.170 0.000 1.048 213 K CA 0.611 57.003 56.287 0.176 0.000 0.956 213 K CB -0.029 32.551 32.500 0.133 0.000 0.746 213 K HN 0.381 nan 8.250 nan 0.000 0.461 214 S N 1.674 117.432 115.700 0.098 0.000 2.455 214 S HA 0.151 4.621 4.470 -0.000 0.000 0.278 214 S C -0.227 174.414 174.600 0.069 0.000 1.216 214 S CA -0.463 57.781 58.200 0.074 0.000 1.055 214 S CB 0.359 63.588 63.200 0.049 0.000 0.939 214 S HN 0.117 nan 8.310 nan 0.000 0.494 215 I N 2.951 123.558 120.570 0.061 0.000 2.460 215 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 215 I C 0.367 176.498 176.117 0.023 0.000 0.989 215 I CA -0.177 61.147 61.300 0.041 0.000 1.173 215 I CB 1.770 39.787 38.000 0.028 0.000 1.338 215 I HN 0.535 nan 8.210 nan 0.000 0.456 216 S N 5.606 121.316 115.700 0.016 0.000 2.549 216 S HA 0.125 4.595 4.470 -0.000 0.000 0.286 216 S C 1.443 176.045 174.600 0.004 0.000 1.314 216 S CA -0.157 58.049 58.200 0.010 0.000 1.062 216 S CB 0.456 63.660 63.200 0.007 0.000 0.865 216 S HN 0.706 nan 8.310 nan 0.000 0.498 217 R N 2.935 123.437 120.500 0.004 0.000 2.105 217 R HA -0.064 4.276 4.340 -0.000 0.000 0.239 217 R C 1.034 177.331 176.300 -0.004 0.000 1.135 217 R CA 1.389 57.489 56.100 0.001 0.000 0.967 217 R CB -0.901 29.401 30.300 0.003 0.000 0.861 217 R HN 0.691 nan 8.270 nan 0.000 0.442 218 N N 0.661 119.359 118.700 -0.003 0.000 2.571 218 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 218 N C 0.172 175.675 175.510 -0.011 0.000 1.154 218 N CA 0.382 53.428 53.050 -0.006 0.000 0.907 218 N CB -0.024 38.461 38.487 -0.004 0.000 0.977 218 N HN 0.125 nan 8.380 nan 0.000 0.449 219 A N 2.376 125.188 122.820 -0.013 0.000 2.445 219 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 219 A C -1.886 175.681 177.584 -0.028 0.000 1.075 219 A CA -0.749 51.276 52.037 -0.020 0.000 0.777 219 A CB -0.035 18.951 19.000 -0.023 0.000 1.013 219 A HN 0.040 nan 8.150 nan 0.000 0.493 220 P HA 0.354 nan 4.420 nan 0.000 0.282 220 P C -2.893 174.376 177.300 -0.052 0.000 1.259 220 P CA -1.864 61.214 63.100 -0.038 0.000 0.826 220 P CB 0.634 32.313 31.700 -0.036 0.000 1.064 221 P HA 0.072 nan 4.420 nan 0.000 0.267 221 P C 0.800 178.053 177.300 -0.078 0.000 1.205 221 P CA 0.912 63.972 63.100 -0.066 0.000 0.765 221 P CB 0.196 31.861 31.700 -0.060 0.000 0.828 222 G N 3.296 112.035 108.800 -0.103 0.000 2.278 222 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.210 222 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.210 222 G C 1.077 175.882 174.900 -0.157 0.000 1.000 222 G CA 0.099 45.127 45.100 -0.121 0.000 0.635 222 G HN 0.595 nan 8.290 nan 0.000 0.495 223 R N 0.559 120.978 120.500 -0.135 0.000 2.394 223 R HA 0.256 4.596 4.340 -0.000 0.000 0.220 223 R C 0.823 177.035 176.300 -0.147 0.000 0.887 223 R CA 0.224 56.240 56.100 -0.141 0.000 1.034 223 R CB 0.159 30.408 30.300 -0.085 0.000 1.179 223 R HN 0.159 nan 8.270 nan 0.000 0.561 224 K N 2.253 122.578 120.400 -0.124 0.000 2.220 224 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 224 K C -0.738 175.781 176.600 -0.135 0.000 1.098 224 K CA -0.206 56.021 56.287 -0.100 0.000 0.928 224 K CB 0.468 32.929 32.500 -0.064 0.000 1.214 224 K HN 0.035 nan 8.250 nan 0.000 0.442 225 V N 0.188 119.996 119.914 -0.176 0.000 3.167 225 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 225 V C 0.476 176.494 176.094 -0.127 0.000 1.207 225 V CA -0.245 61.921 62.300 -0.224 0.000 1.059 225 V CB 0.832 32.350 31.823 -0.508 0.000 1.079 225 V HN 0.871 nan 8.190 nan 0.000 0.446 226 G N 0.929 109.696 108.800 -0.055 0.000 2.552 226 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 226 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 226 G C -0.640 174.335 174.900 0.124 0.000 1.234 226 G CA 0.396 45.607 45.100 0.184 0.000 0.944 226 G HN 1.200 nan 8.290 nan 0.000 0.568 227 D N 0.978 121.466 120.400 0.146 0.000 2.371 227 D HA 0.384 5.024 4.640 -0.000 0.000 0.256 227 D C 0.613 176.952 176.300 0.066 0.000 1.193 227 D CA 0.402 54.457 54.000 0.091 0.000 0.881 227 D CB 0.636 41.487 40.800 0.085 0.000 1.143 227 D HN 0.497 nan 8.370 nan 0.000 0.473 228 I N 1.448 122.045 120.570 0.044 0.000 2.315 228 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 228 I C 0.990 177.123 176.117 0.026 0.000 1.006 228 I CA -0.634 60.684 61.300 0.028 0.000 1.265 228 I CB 1.160 39.170 38.000 0.017 0.000 1.387 228 I HN 0.469 nan 8.210 nan 0.000 0.475 229 A N 4.511 127.345 122.820 0.023 0.000 2.715 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.301 229 A C 0.806 178.403 177.584 0.022 0.000 1.515 229 A CA 0.871 52.920 52.037 0.020 0.000 0.816 229 A CB -2.202 16.806 19.000 0.014 0.000 1.004 229 A HN 0.886 nan 8.150 nan 0.000 0.483 230 S N -0.950 114.766 115.700 0.028 0.000 2.515 230 S HA 0.309 4.779 4.470 -0.000 0.000 0.285 230 S C 0.895 175.509 174.600 0.023 0.000 1.265 230 S CA 0.236 58.453 58.200 0.028 0.000 1.079 230 S CB 0.980 64.201 63.200 0.034 0.000 0.877 230 S HN 0.530 nan 8.310 nan 0.000 0.493 231 K N 2.378 122.789 120.400 0.020 0.000 2.211 231 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 231 K C 1.036 177.646 176.600 0.017 0.000 1.050 231 K CA 1.082 57.378 56.287 0.016 0.000 0.945 231 K CB -0.146 32.362 32.500 0.015 0.000 0.732 231 K HN 0.903 nan 8.250 nan 0.000 0.451 232 R N -1.225 119.286 120.500 0.019 0.000 2.764 232 R HA 0.306 4.646 4.340 -0.000 0.000 0.276 232 R C -1.064 175.249 176.300 0.022 0.000 1.021 232 R CA -0.872 55.240 56.100 0.018 0.000 0.870 232 R CB 0.999 31.308 30.300 0.016 0.000 1.293 232 R HN -0.021 nan 8.270 nan 0.000 0.469 233 T N -3.065 111.501 114.554 0.021 0.000 2.654 233 T HA 0.764 5.114 4.350 -0.000 0.000 0.289 233 T C 0.579 175.291 174.700 0.019 0.000 1.062 233 T CA -0.371 61.743 62.100 0.023 0.000 1.041 233 T CB 0.885 69.768 68.868 0.025 0.000 1.417 233 T HN 1.630 nan 8.240 nan 0.000 0.510 234 G N 0.410 109.222 108.800 0.020 0.000 2.806 234 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 234 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 234 G C 0.240 175.150 174.900 0.017 0.000 1.387 234 G CA 0.427 45.537 45.100 0.017 0.000 0.884 234 G HN 0.959 nan 8.290 nan 0.000 0.560 235 R N -0.022 120.487 120.500 0.015 0.000 2.119 235 R HA 0.298 4.638 4.340 -0.000 0.000 0.202 235 R C 1.961 178.268 176.300 0.012 0.000 1.114 235 R CA 0.365 56.474 56.100 0.014 0.000 1.089 235 R CB -0.442 29.867 30.300 0.015 0.000 1.000 235 R HN 0.899 nan 8.270 nan 0.000 0.487 236 G N 0.493 109.300 108.800 0.011 0.000 2.716 236 G HA2 0.364 4.324 3.960 -0.000 0.000 0.251 236 G HA3 0.364 4.324 3.960 -0.000 0.000 0.251 236 G C 0.271 175.176 174.900 0.009 0.000 1.224 236 G CA 0.336 45.442 45.100 0.009 0.000 0.891 236 G HN 0.482 nan 8.290 nan 0.000 0.561 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925