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 2otj_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 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 R N 0.300 120.794 120.500 -0.010 0.000 2.803 2 R HA 0.554 4.894 4.340 -0.000 0.000 0.276 2 R C -0.230 176.060 176.300 -0.017 0.000 0.978 2 R CA -1.004 55.091 56.100 -0.008 0.000 0.939 2 R CB 1.746 32.047 30.300 0.003 0.000 1.179 2 R HN 0.452 nan 8.270 nan 0.000 0.472 3 R N 2.801 123.289 120.500 -0.020 0.000 2.585 3 R HA 0.074 4.414 4.340 -0.000 0.000 0.275 3 R C 0.781 177.066 176.300 -0.024 0.000 1.018 3 R CA 0.012 56.093 56.100 -0.033 0.000 1.072 3 R CB -0.326 29.952 30.300 -0.036 0.000 0.953 3 R HN 0.624 nan 8.270 nan 0.000 0.419 4 I N -0.926 119.620 120.570 -0.040 0.000 3.269 4 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 4 I C 1.665 177.779 176.117 -0.005 0.000 1.152 4 I CA -0.485 60.809 61.300 -0.010 0.000 1.263 4 I CB 0.450 38.425 38.000 -0.043 0.000 1.439 4 I HN 0.595 nan 8.210 nan 0.000 0.637 5 Q N 2.064 121.886 119.800 0.036 0.000 2.112 5 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 5 Q C 1.961 177.924 176.000 -0.062 0.000 0.987 5 Q CA 2.448 58.270 55.803 0.032 0.000 0.858 5 Q CB -0.554 28.235 28.738 0.084 0.000 0.905 5 Q HN 1.034 nan 8.270 nan 0.000 0.420 6 G N -0.062 108.707 108.800 -0.052 0.000 2.462 6 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 6 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 6 G C 1.150 175.958 174.900 -0.153 0.000 1.121 6 G CA 0.876 45.919 45.100 -0.095 0.000 0.758 6 G HN 0.442 nan 8.290 nan 0.000 0.559 7 Q N -0.634 119.085 119.800 -0.134 0.000 2.137 7 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 7 Q C 2.824 178.708 176.000 -0.193 0.000 0.960 7 Q CA 0.492 56.213 55.803 -0.136 0.000 0.847 7 Q CB -0.021 28.661 28.738 -0.093 0.000 0.915 7 Q HN 0.188 nan 8.270 nan 0.000 0.448 8 R N 0.748 121.114 120.500 -0.223 0.000 2.127 8 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 8 R C 2.034 177.936 176.300 -0.663 0.000 1.134 8 R CA 1.205 57.136 56.100 -0.281 0.000 0.975 8 R CB -0.208 30.019 30.300 -0.121 0.000 0.865 8 R HN 0.161 nan 8.270 nan 0.000 0.447 9 R N -0.943 118.991 120.500 -0.942 0.000 2.103 9 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 9 R C 2.272 178.290 176.300 -0.470 0.000 1.132 9 R CA 1.758 57.208 56.100 -1.083 0.000 0.925 9 R CB -0.977 28.970 30.300 -0.587 0.000 0.842 9 R HN 0.430 nan 8.270 nan 0.000 0.430 10 G N 0.971 109.606 108.800 -0.275 0.000 2.550 10 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.222 10 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.222 10 G C 1.276 176.113 174.900 -0.104 0.000 1.113 10 G CA 0.879 45.892 45.100 -0.144 0.000 0.748 10 G HN 0.354 nan 8.290 nan 0.000 0.585 11 R N 0.134 120.562 120.500 -0.120 0.000 2.303 11 R HA 0.054 4.394 4.340 -0.000 0.000 0.225 11 R C 1.860 178.155 176.300 -0.008 0.000 1.114 11 R CA 0.444 56.512 56.100 -0.053 0.000 1.007 11 R CB -0.357 29.920 30.300 -0.038 0.000 0.861 11 R HN 0.421 nan 8.270 nan 0.000 0.471 12 G N 2.043 110.842 108.800 -0.001 0.000 2.295 12 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.287 12 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.287 12 G C 0.308 175.275 174.900 0.111 0.000 1.055 12 G CA 0.582 45.720 45.100 0.063 0.000 0.922 12 G HN 0.477 nan 8.290 nan 0.000 0.503 13 T N -3.001 111.671 114.554 0.197 0.000 2.754 13 T HA 0.615 4.965 4.350 -0.000 0.000 0.286 13 T C 1.644 176.424 174.700 0.135 0.000 0.997 13 T CA 0.663 62.863 62.100 0.167 0.000 0.982 13 T CB 1.486 70.473 68.868 0.199 0.000 1.027 13 T HN 0.585 nan 8.240 nan 0.000 0.529 14 S N 0.339 116.070 115.700 0.050 0.000 2.369 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 14 S C 2.150 176.722 174.600 -0.047 0.000 1.043 14 S CA 2.276 60.474 58.200 -0.004 0.000 1.074 14 S CB -1.478 61.706 63.200 -0.027 0.000 0.962 14 S HN 0.864 nan 8.310 nan 0.000 0.433 15 T N 0.800 115.270 114.554 -0.139 0.000 2.760 15 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 15 T C 1.212 175.630 174.700 -0.470 0.000 1.047 15 T CA 1.786 63.668 62.100 -0.364 0.000 1.139 15 T CB -0.468 68.038 68.868 -0.604 0.000 0.855 15 T HN 0.528 nan 8.240 nan 0.000 0.471 16 F N 0.175 120.132 119.950 0.013 0.000 2.714 16 F HA 0.312 4.839 4.527 -0.000 0.000 0.294 16 F C 1.464 177.272 175.800 0.014 0.000 1.120 16 F CA -0.446 57.564 58.000 0.017 0.000 1.398 16 F CB 0.021 39.029 39.000 0.014 0.000 1.120 16 F HN -0.206 nan 8.300 nan 0.000 0.589 17 R N 1.006 121.586 120.500 0.134 0.000 2.641 17 R HA 0.494 4.833 4.340 -0.000 0.000 0.269 17 R C 0.110 176.430 176.300 0.033 0.000 1.074 17 R CA -0.241 55.904 56.100 0.076 0.000 1.133 17 R CB 0.568 30.893 30.300 0.042 0.000 1.029 17 R HN 0.086 nan 8.270 nan 0.000 0.488 18 A N 3.529 126.357 122.820 0.014 0.000 2.340 18 A HA 0.285 4.605 4.320 -0.000 0.000 0.268 18 A C -1.895 175.579 177.584 -0.184 0.000 1.100 18 A CA -1.444 50.568 52.037 -0.042 0.000 0.803 18 A CB 0.194 19.214 19.000 0.033 0.000 1.043 18 A HN 0.562 nan 8.150 nan 0.000 0.488 19 P HA 0.056 nan 4.420 nan 0.000 0.232 19 P C 0.582 177.489 177.300 -0.656 0.000 1.738 19 P CA 0.167 63.085 63.100 -0.304 0.000 0.948 19 P CB -0.081 31.462 31.700 -0.261 0.000 1.943 20 S N 1.533 116.943 115.700 -0.483 0.000 2.372 20 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 20 S C 1.790 176.277 174.600 -0.189 0.000 1.044 20 S CA 1.723 59.678 58.200 -0.408 0.000 1.050 20 S CB -1.090 62.050 63.200 -0.100 0.000 0.901 20 S HN 0.645 nan 8.310 nan 0.000 0.447 21 H N 0.819 119.786 119.070 -0.172 0.000 2.560 21 H HA 0.091 4.647 4.556 -0.000 0.000 0.283 21 H C 1.274 176.571 175.328 -0.052 0.000 1.028 21 H CA 0.915 56.915 56.048 -0.079 0.000 1.221 21 H CB -0.317 29.408 29.762 -0.061 0.000 1.363 21 H HN 0.365 nan 8.280 nan 0.000 0.594 22 R N -0.371 119.810 120.500 -0.533 0.000 2.472 22 R HA 0.201 4.541 4.340 -0.000 0.000 0.279 22 R C -0.362 175.948 176.300 0.017 0.000 0.953 22 R CA -0.247 55.654 56.100 -0.331 0.000 1.088 22 R CB 0.608 30.648 30.300 -0.434 0.000 1.197 22 R HN 0.297 nan 8.270 nan 0.000 0.536 23 Y N 0.739 120.980 120.300 -0.098 0.000 2.310 23 Y HA 0.127 4.677 4.550 -0.000 0.000 0.326 23 Y C 1.407 177.280 175.900 -0.044 0.000 1.151 23 Y CA -0.711 57.352 58.100 -0.061 0.000 1.195 23 Y CB 1.582 40.016 38.460 -0.043 0.000 1.210 23 Y HN -0.149 nan 8.280 nan 0.000 0.483 24 K N 2.218 122.671 120.400 0.089 0.000 1.992 24 K HA 0.169 4.489 4.320 -0.000 0.000 0.210 24 K C -0.082 176.532 176.600 0.023 0.000 1.036 24 K CA 0.914 57.219 56.287 0.030 0.000 0.946 24 K CB 0.057 32.549 32.500 -0.013 0.000 0.742 24 K HN 0.636 nan 8.250 nan 0.000 0.442 25 A N 0.863 123.677 122.820 -0.010 0.000 2.572 25 A HA 0.239 4.559 4.320 -0.000 0.000 0.295 25 A C -1.794 175.773 177.584 -0.029 0.000 1.072 25 A CA -0.717 51.316 52.037 -0.006 0.000 0.691 25 A CB 1.561 20.559 19.000 -0.003 0.000 1.291 25 A HN 0.179 nan 8.150 nan 0.000 0.404 26 D N 2.017 122.408 120.400 -0.015 0.000 2.470 26 D HA 0.309 4.949 4.640 -0.000 0.000 0.226 26 D C -0.122 176.150 176.300 -0.046 0.000 1.196 26 D CA 0.084 54.066 54.000 -0.031 0.000 0.979 26 D CB -0.372 40.419 40.800 -0.016 0.000 1.059 26 D HN 0.412 nan 8.370 nan 0.000 0.515 27 L N 3.721 124.905 121.223 -0.065 0.000 2.698 27 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 27 L C 0.720 177.528 176.870 -0.102 0.000 1.154 27 L CA 0.654 55.454 54.840 -0.066 0.000 0.964 27 L CB -0.116 41.899 42.059 -0.073 0.000 1.272 27 L HN 0.274 nan 8.230 nan 0.000 0.483 28 E N 1.837 121.986 120.200 -0.086 0.000 2.356 28 E HA 0.371 4.721 4.350 -0.000 0.000 0.275 28 E C -1.032 175.535 176.600 -0.056 0.000 0.904 28 E CA -1.102 55.216 56.400 -0.136 0.000 0.757 28 E CB 1.879 31.524 29.700 -0.092 0.000 1.232 28 E HN 0.393 nan 8.360 nan 0.000 0.442 29 H N 1.459 120.517 119.070 -0.021 0.000 2.871 29 H HA 0.116 4.672 4.556 -0.000 0.000 0.355 29 H C 0.462 175.756 175.328 -0.056 0.000 1.092 29 H CA 0.401 56.435 56.048 -0.023 0.000 1.420 29 H CB 0.446 30.200 29.762 -0.014 0.000 1.400 29 H HN 0.217 nan 8.280 nan 0.000 0.604 30 R N 1.583 122.107 120.500 0.039 0.000 2.774 30 R HA 0.101 4.441 4.340 -0.000 0.000 0.269 30 R C 0.097 176.359 176.300 -0.064 0.000 1.068 30 R CA -0.004 56.035 56.100 -0.102 0.000 1.180 30 R CB 0.570 30.689 30.300 -0.302 0.000 1.077 30 R HN 0.521 nan 8.270 nan 0.000 0.513 31 K N 1.106 121.454 120.400 -0.087 0.000 2.213 31 K HA 0.357 4.677 4.320 -0.000 0.000 0.270 31 K C -1.093 175.464 176.600 -0.071 0.000 1.002 31 K CA -0.522 55.732 56.287 -0.056 0.000 0.868 31 K CB 1.922 34.396 32.500 -0.043 0.000 1.093 31 K HN 0.172 nan 8.250 nan 0.000 0.454 32 V N 2.998 122.881 119.914 -0.050 0.000 2.656 32 V HA 0.098 4.218 4.120 -0.000 0.000 0.307 32 V C 0.406 176.484 176.094 -0.027 0.000 1.051 32 V CA -0.760 61.513 62.300 -0.045 0.000 0.893 32 V CB 1.774 33.571 31.823 -0.043 0.000 0.999 32 V HN 0.745 nan 8.190 nan 0.000 0.426 33 E N 1.666 121.852 120.200 -0.023 0.000 2.072 33 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 33 E C 0.410 177.004 176.600 -0.010 0.000 0.985 33 E CA 1.253 57.644 56.400 -0.014 0.000 0.801 33 E CB 0.128 29.821 29.700 -0.012 0.000 0.750 33 E HN 0.781 nan 8.360 nan 0.000 0.452 34 D N -4.838 115.555 120.400 -0.011 0.000 3.031 34 D HA 0.213 4.853 4.640 -0.000 0.000 0.335 34 D C 0.495 176.791 176.300 -0.005 0.000 1.406 34 D CA 0.773 54.769 54.000 -0.007 0.000 0.752 34 D CB -0.131 40.666 40.800 -0.004 0.000 1.335 34 D HN 0.192 nan 8.370 nan 0.000 0.461 35 G N 0.786 109.584 108.800 -0.002 0.000 3.586 35 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.212 35 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.212 35 G C 0.662 175.564 174.900 0.003 0.000 1.411 35 G CA 1.358 46.458 45.100 0.001 0.000 0.898 35 G HN 1.686 nan 8.290 nan 0.000 0.575 36 D N -2.125 118.277 120.400 0.004 0.000 2.458 36 D HA -0.235 4.405 4.640 -0.000 0.000 0.173 36 D C 1.883 178.196 176.300 0.022 0.000 0.913 36 D CA 2.521 56.526 54.000 0.009 0.000 0.996 36 D CB -1.742 39.063 40.800 0.007 0.000 1.052 36 D HN 1.881 nan 8.370 nan 0.000 0.478 37 V N -0.752 119.175 119.914 0.021 0.000 3.061 37 V HA -0.050 4.070 4.120 -0.000 0.000 0.269 37 V C 1.362 177.488 176.094 0.053 0.000 1.154 37 V CA 0.977 63.294 62.300 0.030 0.000 1.168 37 V CB -0.882 30.955 31.823 0.023 0.000 0.758 37 V HN 0.378 nan 8.190 nan 0.000 0.530 38 I N 2.222 122.829 120.570 0.061 0.000 2.505 38 I HA 0.585 4.755 4.170 -0.000 0.000 0.287 38 I C 0.490 176.723 176.117 0.193 0.000 1.104 38 I CA 0.821 62.192 61.300 0.118 0.000 1.387 38 I CB -0.190 37.840 38.000 0.050 0.000 1.404 38 I HN 0.518 nan 8.210 nan 0.000 0.528 39 A N 4.982 127.944 122.820 0.237 0.000 2.594 39 A HA 0.956 5.276 4.320 -0.000 0.000 0.291 39 A C -0.349 177.254 177.584 0.032 0.000 1.105 39 A CA -0.270 51.855 52.037 0.148 0.000 0.694 39 A CB 2.031 21.063 19.000 0.054 0.000 1.291 39 A HN 0.758 nan 8.150 nan 0.000 0.410 40 G N -0.742 107.908 108.800 -0.249 0.000 2.677 40 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 40 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 40 G C -1.122 173.576 174.900 -0.337 0.000 1.435 40 G CA -0.306 44.502 45.100 -0.487 0.000 0.826 40 G HN 0.806 nan 8.290 nan 0.000 0.491 41 T N 0.653 115.047 114.554 -0.267 0.000 2.795 41 T HA 0.438 4.788 4.350 -0.000 0.000 0.282 41 T C 0.298 174.897 174.700 -0.169 0.000 0.980 41 T CA -0.323 61.676 62.100 -0.168 0.000 1.012 41 T CB 1.737 70.543 68.868 -0.104 0.000 0.936 41 T HN 0.403 nan 8.240 nan 0.000 0.457 42 V N 4.721 124.559 119.914 -0.127 0.000 2.450 42 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 42 V C 1.258 177.311 176.094 -0.069 0.000 1.019 42 V CA 0.306 62.548 62.300 -0.096 0.000 1.062 42 V CB 0.627 32.411 31.823 -0.066 0.000 0.979 42 V HN 0.860 nan 8.190 nan 0.000 0.477 43 V N 3.219 123.096 119.914 -0.061 0.000 3.174 43 V HA 0.189 4.309 4.120 -0.000 0.000 0.254 43 V C 0.456 176.535 176.094 -0.025 0.000 1.120 43 V CA 1.014 63.290 62.300 -0.040 0.000 1.114 43 V CB 0.010 31.812 31.823 -0.035 0.000 0.756 43 V HN 0.982 nan 8.190 nan 0.000 0.467 44 D N -1.688 118.699 120.400 -0.022 0.000 2.694 44 D HA 0.329 4.969 4.640 -0.000 0.000 0.260 44 D C -1.891 174.404 176.300 -0.008 0.000 1.250 44 D CA -0.407 53.587 54.000 -0.011 0.000 0.763 44 D CB 1.866 42.664 40.800 -0.005 0.000 1.311 44 D HN -0.184 nan 8.370 nan 0.000 0.420 45 I N 2.220 122.789 120.570 -0.002 0.000 2.389 45 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 45 I C 0.342 176.468 176.117 0.014 0.000 0.999 45 I CA -0.369 60.933 61.300 0.003 0.000 1.129 45 I CB 1.293 39.295 38.000 0.003 0.000 1.288 45 I HN 0.349 nan 8.210 nan 0.000 0.444 46 E N 3.302 123.513 120.200 0.019 0.000 2.316 46 E HA 0.380 4.730 4.350 -0.000 0.000 0.258 46 E C -1.143 175.495 176.600 0.063 0.000 0.952 46 E CA -0.905 55.519 56.400 0.039 0.000 0.818 46 E CB 2.161 31.876 29.700 0.026 0.000 1.260 46 E HN 0.479 nan 8.360 nan 0.000 0.416 47 H N 0.602 119.660 119.070 -0.019 0.000 2.519 47 H HA 0.171 4.727 4.556 -0.000 0.000 0.316 47 H C -1.293 174.016 175.328 -0.032 0.000 1.065 47 H CA -0.587 55.446 56.048 -0.025 0.000 1.264 47 H CB 0.850 30.599 29.762 -0.022 0.000 1.413 47 H HN 0.212 nan 8.280 nan 0.000 0.465 48 D N 5.916 126.010 120.400 -0.509 0.000 2.347 48 D HA 0.174 4.814 4.640 -0.000 0.000 0.235 48 D C -1.840 174.068 176.300 -0.653 0.000 1.149 48 D CA -2.633 51.107 54.000 -0.433 0.000 0.850 48 D CB 1.660 42.288 40.800 -0.287 0.000 1.061 48 D HN 0.418 nan 8.370 nan 0.000 0.487 49 P HA -0.051 nan 4.420 nan 0.000 0.222 49 P C 0.642 177.801 177.300 -0.236 0.000 1.147 49 P CA 0.808 63.786 63.100 -0.204 0.000 0.790 49 P CB 0.327 32.054 31.700 0.046 0.000 0.780 50 A N -0.674 121.823 122.820 -0.540 0.000 2.132 50 A HA 0.040 4.360 4.320 -0.000 0.000 0.213 50 A C 1.930 179.304 177.584 -0.350 0.000 1.154 50 A CA 0.697 52.293 52.037 -0.735 0.000 0.753 50 A CB -0.307 17.907 19.000 -1.310 0.000 0.826 50 A HN 0.098 nan 8.150 nan 0.000 0.469 51 R N -1.550 118.776 120.500 -0.290 0.000 2.487 51 R HA 0.241 4.581 4.340 -0.000 0.000 0.272 51 R C 0.141 176.366 176.300 -0.126 0.000 0.928 51 R CA 0.536 56.528 56.100 -0.180 0.000 1.077 51 R CB 0.387 30.587 30.300 -0.167 0.000 1.265 51 R HN 0.233 nan 8.270 nan 0.000 0.537 52 S N 0.449 116.055 115.700 -0.156 0.000 3.581 52 S HA -0.202 4.268 4.470 -0.000 0.000 0.354 52 S C -0.298 174.296 174.600 -0.010 0.000 1.059 52 S CA 0.785 58.977 58.200 -0.014 0.000 1.060 52 S CB -0.997 62.234 63.200 0.051 0.000 0.908 52 S HN 0.630 nan 8.310 nan 0.000 0.475 53 A N 0.760 123.523 122.820 -0.094 0.000 2.539 53 A HA 0.853 5.173 4.320 -0.000 0.000 0.296 53 A C -2.934 174.615 177.584 -0.059 0.000 1.073 53 A CA -1.680 50.331 52.037 -0.043 0.000 0.700 53 A CB 1.490 20.458 19.000 -0.052 0.000 1.296 53 A HN 0.125 nan 8.150 nan 0.000 0.405 54 P HA 0.410 nan 4.420 nan 0.000 0.278 54 P C -0.759 176.525 177.300 -0.026 0.000 1.238 54 P CA -0.079 63.021 63.100 -0.000 0.000 0.794 54 P CB 1.605 33.317 31.700 0.020 0.000 0.955 55 V N 1.902 121.800 119.914 -0.026 0.000 2.789 55 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 55 V C -0.696 175.393 176.094 -0.008 0.000 1.073 55 V CA -0.948 61.337 62.300 -0.026 0.000 0.921 55 V CB 2.007 33.800 31.823 -0.049 0.000 1.009 55 V HN 0.777 nan 8.190 nan 0.000 0.426 56 A N 4.725 127.545 122.820 -0.000 0.000 2.305 56 A HA 0.909 5.229 4.320 -0.000 0.000 0.322 56 A C 0.081 177.668 177.584 0.005 0.000 1.187 56 A CA -0.001 52.036 52.037 0.000 0.000 0.825 56 A CB 1.193 20.191 19.000 -0.003 0.000 1.164 56 A HN 1.647 nan 8.150 nan 0.000 0.498 57 A N 2.022 124.841 122.820 -0.002 0.000 2.331 57 A HA 0.629 4.949 4.320 -0.000 0.000 0.283 57 A C -0.341 177.228 177.584 -0.026 0.000 1.142 57 A CA -0.283 51.755 52.037 0.002 0.000 0.812 57 A CB 0.384 19.385 19.000 0.001 0.000 1.074 57 A HN 1.095 nan 8.150 nan 0.000 0.497 58 V N 1.982 121.879 119.914 -0.029 0.000 2.789 58 V HA 0.430 4.550 4.120 -0.000 0.000 0.311 58 V C -0.268 175.746 176.094 -0.134 0.000 1.073 58 V CA -0.619 61.594 62.300 -0.146 0.000 0.921 58 V CB 1.999 33.660 31.823 -0.270 0.000 1.009 58 V HN 0.997 nan 8.190 nan 0.000 0.426 59 E N 2.663 122.737 120.200 -0.210 0.000 2.145 59 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 59 E C -1.474 175.007 176.600 -0.197 0.000 0.883 59 E CA -0.470 55.868 56.400 -0.102 0.000 0.748 59 E CB 0.914 30.582 29.700 -0.053 0.000 1.140 59 E HN 0.493 nan 8.360 nan 0.000 0.417 60 F N 2.325 122.278 119.950 0.004 0.000 2.382 60 F HA 0.140 4.667 4.527 -0.000 0.000 0.331 60 F C 1.736 177.538 175.800 0.003 0.000 1.121 60 F CA -0.084 57.918 58.000 0.004 0.000 1.183 60 F CB 0.928 39.931 39.000 0.005 0.000 1.207 60 F HN 0.615 nan 8.300 nan 0.000 0.555 61 E N 0.585 120.899 120.200 0.190 0.000 2.136 61 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 61 E C 1.087 177.744 176.600 0.096 0.000 1.019 61 E CA 1.765 58.229 56.400 0.107 0.000 0.819 61 E CB -0.200 29.558 29.700 0.096 0.000 0.739 61 E HN 0.612 nan 8.360 nan 0.000 0.458 62 D N -1.041 119.430 120.400 0.117 0.000 2.344 62 D HA 0.038 4.678 4.640 -0.000 0.000 0.242 62 D C 1.151 177.494 176.300 0.071 0.000 1.159 62 D CA 0.691 54.735 54.000 0.073 0.000 0.859 62 D CB 0.096 40.924 40.800 0.047 0.000 0.925 62 D HN 0.281 nan 8.370 nan 0.000 0.510 63 G N 0.240 109.094 108.800 0.089 0.000 2.234 63 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 63 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 63 G C -0.296 174.658 174.900 0.090 0.000 0.987 63 G CA 0.083 45.228 45.100 0.074 0.000 0.625 63 G HN 0.472 nan 8.290 nan 0.000 0.532 64 D N 0.304 120.777 120.400 0.122 0.000 2.371 64 D HA 0.506 5.146 4.640 -0.000 0.000 0.256 64 D C 0.614 177.033 176.300 0.199 0.000 1.193 64 D CA 0.019 54.093 54.000 0.123 0.000 0.881 64 D CB 0.689 41.527 40.800 0.063 0.000 1.143 64 D HN 0.348 nan 8.370 nan 0.000 0.473 65 R N 2.689 123.267 120.500 0.130 0.000 2.229 65 R HA 0.513 4.853 4.340 -0.000 0.000 0.332 65 R C -0.965 175.407 176.300 0.119 0.000 0.989 65 R CA -0.399 55.773 56.100 0.121 0.000 0.842 65 R CB 0.366 30.706 30.300 0.066 0.000 1.119 65 R HN 0.422 nan 8.270 nan 0.000 0.456 66 R N 3.316 123.912 120.500 0.160 0.000 2.774 66 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 66 R C -0.871 175.497 176.300 0.114 0.000 1.000 66 R CA -0.958 55.220 56.100 0.129 0.000 0.906 66 R CB 1.726 32.111 30.300 0.140 0.000 1.227 66 R HN 0.374 nan 8.270 nan 0.000 0.468 67 L N 2.257 123.523 121.223 0.072 0.000 2.350 67 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 67 L C -0.193 176.714 176.870 0.062 0.000 1.099 67 L CA -0.445 54.425 54.840 0.049 0.000 0.808 67 L CB 1.041 43.110 42.059 0.018 0.000 1.149 67 L HN 0.477 nan 8.230 nan 0.000 0.442 68 I N 2.809 123.413 120.570 0.058 0.000 2.689 68 I HA 0.230 4.400 4.170 -0.000 0.000 0.299 68 I C -0.670 175.470 176.117 0.039 0.000 1.059 68 I CA -0.977 60.367 61.300 0.073 0.000 1.055 68 I CB 2.096 40.169 38.000 0.120 0.000 1.243 68 I HN 0.346 nan 8.210 nan 0.000 0.425 69 L N 6.955 128.200 121.223 0.037 0.000 2.678 69 L HA 0.243 4.583 4.340 -0.000 0.000 0.276 69 L C 0.212 177.100 176.870 0.030 0.000 1.142 69 L CA 0.293 55.142 54.840 0.015 0.000 0.961 69 L CB -0.413 41.652 42.059 0.010 0.000 1.291 69 L HN 0.652 nan 8.230 nan 0.000 0.476 70 A N 8.417 131.245 122.820 0.013 0.000 2.454 70 A HA 0.584 4.904 4.320 -0.000 0.000 0.260 70 A C -2.224 175.368 177.584 0.013 0.000 1.106 70 A CA -0.922 51.123 52.037 0.014 0.000 0.780 70 A CB -0.276 18.726 19.000 0.004 0.000 1.044 70 A HN 0.643 nan 8.150 nan 0.000 0.498 71 P HA 0.277 nan 4.420 nan 0.000 0.281 71 P C -0.225 177.080 177.300 0.009 0.000 1.281 71 P CA -0.740 62.370 63.100 0.016 0.000 0.811 71 P CB 0.585 32.298 31.700 0.022 0.000 1.154 72 E N 0.289 120.493 120.200 0.007 0.000 2.398 72 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 72 E C 0.280 176.881 176.600 0.002 0.000 1.046 72 E CA 0.183 56.585 56.400 0.003 0.000 0.908 72 E CB -0.358 29.344 29.700 0.002 0.000 0.963 72 E HN 0.713 nan 8.360 nan 0.000 0.431 73 G N 2.233 111.033 108.800 -0.000 0.000 2.289 73 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.280 73 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.280 73 G C -0.582 174.316 174.900 -0.003 0.000 1.089 73 G CA 0.114 45.212 45.100 -0.002 0.000 0.939 73 G HN 0.411 nan 8.290 nan 0.000 0.499 74 V N -0.060 119.852 119.914 -0.004 0.000 2.525 74 V HA 0.864 4.984 4.120 -0.000 0.000 0.299 74 V C 0.738 176.825 176.094 -0.011 0.000 1.034 74 V CA 0.030 62.325 62.300 -0.008 0.000 0.863 74 V CB 1.681 33.501 31.823 -0.006 0.000 0.999 74 V HN 0.990 nan 8.190 nan 0.000 0.423 75 G N 2.685 111.476 108.800 -0.015 0.000 2.600 75 G HA2 0.643 4.603 3.960 -0.000 0.000 0.303 75 G HA3 0.643 4.603 3.960 -0.000 0.000 0.303 75 G C -0.673 174.214 174.900 -0.022 0.000 1.253 75 G CA -0.815 44.276 45.100 -0.016 0.000 0.974 75 G HN 0.528 nan 8.290 nan 0.000 0.483 76 V N 0.750 120.651 119.914 -0.020 0.000 2.694 76 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 76 V C 1.697 177.775 176.094 -0.027 0.000 1.054 76 V CA 1.890 64.175 62.300 -0.025 0.000 1.161 76 V CB 0.347 32.158 31.823 -0.020 0.000 0.916 76 V HN 1.956 nan 8.190 nan 0.000 0.490 77 G N 3.729 112.508 108.800 -0.035 0.000 2.345 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 77 G C -0.056 174.820 174.900 -0.040 0.000 1.058 77 G CA 0.034 45.113 45.100 -0.035 0.000 0.632 77 G HN 0.731 nan 8.290 nan 0.000 0.508 78 D N 1.447 121.823 120.400 -0.039 0.000 2.478 78 D HA 0.415 5.055 4.640 -0.000 0.000 0.234 78 D C 0.461 176.727 176.300 -0.057 0.000 1.154 78 D CA 0.689 54.666 54.000 -0.040 0.000 0.874 78 D CB 0.602 41.382 40.800 -0.034 0.000 1.198 78 D HN 0.482 nan 8.370 nan 0.000 0.455 79 E N 1.541 121.711 120.200 -0.050 0.000 2.129 79 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 79 E C -1.002 175.566 176.600 -0.054 0.000 0.900 79 E CA -0.583 55.779 56.400 -0.063 0.000 0.755 79 E CB 0.599 30.271 29.700 -0.046 0.000 1.117 79 E HN 0.335 nan 8.360 nan 0.000 0.410 80 L N 3.371 124.547 121.223 -0.078 0.000 2.331 80 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 80 L C -0.084 176.784 176.870 -0.004 0.000 1.022 80 L CA -0.788 54.028 54.840 -0.040 0.000 0.812 80 L CB 1.718 43.751 42.059 -0.043 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 Q N 1.680 121.503 119.800 0.037 0.000 2.397 81 Q HA 0.676 5.016 4.340 -0.000 0.000 0.275 81 Q C -1.494 174.554 176.000 0.080 0.000 1.090 81 Q CA -0.826 55.020 55.803 0.073 0.000 0.809 81 Q CB 3.433 32.195 28.738 0.040 0.000 1.362 81 Q HN 0.318 nan 8.270 nan 0.000 0.431 82 V N 0.950 120.924 119.914 0.100 0.000 2.488 82 V HA 0.904 5.024 4.120 -0.000 0.000 0.293 82 V C -0.061 176.039 176.094 0.011 0.000 1.027 82 V CA -0.370 61.955 62.300 0.042 0.000 0.862 82 V CB 1.342 33.193 31.823 0.047 0.000 1.008 82 V HN 0.960 nan 8.190 nan 0.000 0.428 83 G N 2.451 111.246 108.800 -0.009 0.000 2.320 83 G HA2 0.346 4.306 3.960 -0.000 0.000 0.297 83 G HA3 0.346 4.306 3.960 -0.000 0.000 0.297 83 G C 0.031 174.925 174.900 -0.009 0.000 1.344 83 G CA 0.059 45.153 45.100 -0.010 0.000 0.851 83 G HN 0.387 nan 8.290 nan 0.000 0.567 84 V N 0.288 120.198 119.914 -0.006 0.000 2.392 84 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 84 V C 2.378 178.471 176.094 -0.002 0.000 1.059 84 V CA 2.522 64.820 62.300 -0.004 0.000 1.051 84 V CB -0.334 31.487 31.823 -0.003 0.000 0.658 84 V HN 0.642 nan 8.190 nan 0.000 0.455 85 S N 0.002 115.702 115.700 -0.000 0.000 2.614 85 S HA 0.496 4.966 4.470 -0.000 0.000 0.230 85 S C 0.786 175.388 174.600 0.004 0.000 0.952 85 S CA 0.187 58.388 58.200 0.001 0.000 0.949 85 S CB -0.102 63.100 63.200 0.002 0.000 0.786 85 S HN 0.546 nan 8.310 nan 0.000 0.478 86 A N 1.931 124.754 122.820 0.004 0.000 2.477 86 A HA 0.235 4.555 4.320 -0.000 0.000 0.246 86 A C 0.428 178.015 177.584 0.005 0.000 1.078 86 A CA -0.283 51.758 52.037 0.007 0.000 0.770 86 A CB 0.113 19.116 19.000 0.006 0.000 1.011 86 A HN 0.478 nan 8.150 nan 0.000 0.494 87 E N 1.461 121.665 120.200 0.006 0.000 2.415 87 E HA 0.131 4.481 4.350 -0.000 0.000 0.262 87 E C -0.571 176.032 176.600 0.005 0.000 1.038 87 E CA -0.139 56.264 56.400 0.005 0.000 0.921 87 E CB 0.280 29.982 29.700 0.004 0.000 0.950 87 E HN 0.549 nan 8.360 nan 0.000 0.438 88 I N 4.029 124.602 120.570 0.006 0.000 2.268 88 I HA 0.159 4.329 4.170 -0.000 0.000 0.298 88 I C 0.108 176.229 176.117 0.007 0.000 1.185 88 I CA 0.011 61.316 61.300 0.008 0.000 1.548 88 I CB -0.356 37.651 38.000 0.011 0.000 1.492 88 I HN 0.340 nan 8.210 nan 0.000 0.711 89 A N 6.286 129.110 122.820 0.006 0.000 2.527 89 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 89 A C -2.765 174.823 177.584 0.006 0.000 1.117 89 A CA -1.789 50.251 52.037 0.005 0.000 0.723 89 A CB 1.165 20.166 19.000 0.002 0.000 1.313 89 A HN 0.167 nan 8.150 nan 0.000 0.411 90 P HA 0.321 nan 4.420 nan 0.000 0.265 90 P C 0.919 178.223 177.300 0.007 0.000 1.193 90 P CA 2.146 65.251 63.100 0.007 0.000 0.765 90 P CB 0.649 32.352 31.700 0.005 0.000 0.823 91 G N 1.438 110.246 108.800 0.013 0.000 2.176 91 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 91 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 91 G C 0.148 175.059 174.900 0.019 0.000 0.979 91 G CA -0.356 44.754 45.100 0.016 0.000 0.641 91 G HN 0.547 nan 8.290 nan 0.000 0.530 92 N N 0.500 119.207 118.700 0.012 0.000 2.405 92 N HA 0.652 5.392 4.740 -0.000 0.000 0.299 92 N C -0.326 175.176 175.510 -0.013 0.000 1.075 92 N CA 0.020 53.075 53.050 0.008 0.000 0.884 92 N CB 1.470 39.961 38.487 0.007 0.000 1.194 92 N HN 0.105 nan 8.380 nan 0.000 0.491 93 T N 2.610 117.140 114.554 -0.039 0.000 2.824 93 T HA 0.753 5.103 4.350 -0.000 0.000 0.280 93 T C -0.477 174.161 174.700 -0.103 0.000 0.995 93 T CA -0.598 61.426 62.100 -0.126 0.000 1.009 93 T CB 0.149 68.841 68.868 -0.294 0.000 0.955 93 T HN 0.424 nan 8.240 nan 0.000 0.452 94 L N 0.725 121.891 121.223 -0.094 0.000 2.612 94 L HA 0.645 4.985 4.340 -0.000 0.000 0.256 94 L C -3.061 173.793 176.870 -0.028 0.000 0.949 94 L CA -2.630 52.180 54.840 -0.051 0.000 0.867 94 L CB 1.740 43.788 42.059 -0.018 0.000 1.417 94 L HN 0.267 nan 8.230 nan 0.000 0.414 95 P HA 0.011 nan 4.420 nan 0.000 0.261 95 P C 1.132 178.462 177.300 0.049 0.000 1.173 95 P CA 0.114 63.227 63.100 0.021 0.000 0.760 95 P CB 0.986 32.700 31.700 0.024 0.000 0.783 96 L N 2.733 123.991 121.223 0.058 0.000 2.171 96 L HA -0.346 3.994 4.340 -0.000 0.000 0.216 96 L C 2.563 179.551 176.870 0.195 0.000 1.084 96 L CA 2.197 57.079 54.840 0.070 0.000 0.771 96 L CB -0.953 41.120 42.059 0.024 0.000 0.890 96 L HN 0.437 nan 8.230 nan 0.000 0.437 97 A N -0.179 122.769 122.820 0.214 0.000 1.865 97 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 97 A C 2.090 179.757 177.584 0.137 0.000 1.191 97 A CA 1.834 54.037 52.037 0.276 0.000 0.623 97 A CB -0.404 18.654 19.000 0.097 0.000 0.826 97 A HN 0.433 nan 8.150 nan 0.000 0.444 98 E N 0.102 120.345 120.200 0.072 0.000 2.409 98 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 98 E C 0.398 177.030 176.600 0.055 0.000 1.024 98 E CA 0.158 56.574 56.400 0.026 0.000 0.861 98 E CB -0.353 29.355 29.700 0.014 0.000 0.788 98 E HN 0.522 nan 8.360 nan 0.000 0.521 99 I N 4.357 124.996 120.570 0.116 0.000 2.496 99 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 99 I C -2.014 174.213 176.117 0.184 0.000 1.080 99 I CA -2.172 59.194 61.300 0.111 0.000 1.404 99 I CB 0.205 38.254 38.000 0.082 0.000 1.403 99 I HN -0.217 nan 8.210 nan 0.000 0.539 100 P HA 0.156 nan 4.420 nan 0.000 0.275 100 P C -0.335 177.032 177.300 0.113 0.000 1.227 100 P CA -0.367 62.803 63.100 0.116 0.000 0.781 100 P CB 0.814 32.547 31.700 0.056 0.000 0.906 101 E N 0.792 121.073 120.200 0.135 0.000 2.438 101 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 101 E C 1.172 177.789 176.600 0.029 0.000 1.103 101 E CA 0.516 56.953 56.400 0.061 0.000 0.959 101 E CB -0.266 29.480 29.700 0.078 0.000 0.958 101 E HN 0.779 nan 8.360 nan 0.000 0.447 102 G N 0.340 109.142 108.800 0.004 0.000 2.155 102 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 102 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 102 G C -0.019 174.884 174.900 0.005 0.000 0.983 102 G CA 0.245 45.346 45.100 0.003 0.000 0.676 102 G HN 0.309 nan 8.290 nan 0.000 0.528 103 V N 1.237 121.155 119.914 0.006 0.000 2.398 103 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 103 V C -1.830 174.267 176.094 0.005 0.000 1.026 103 V CA -1.816 60.489 62.300 0.009 0.000 0.868 103 V CB 1.964 33.797 31.823 0.017 0.000 0.982 103 V HN 0.055 nan 8.190 nan 0.000 0.443 104 P HA 0.178 nan 4.420 nan 0.000 0.267 104 P C -0.785 176.523 177.300 0.014 0.000 1.209 104 P CA 0.352 63.457 63.100 0.007 0.000 0.763 104 P CB 0.594 32.298 31.700 0.008 0.000 0.816 105 V N 3.738 123.663 119.914 0.018 0.000 2.914 105 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 105 V C 0.244 176.365 176.094 0.045 0.000 1.084 105 V CA -0.525 61.793 62.300 0.031 0.000 0.963 105 V CB 2.081 33.922 31.823 0.030 0.000 1.025 105 V HN 0.801 nan 8.190 nan 0.000 0.432 106 C N 1.264 120.601 119.300 0.063 0.000 3.080 106 C HA 0.813 5.273 4.460 -0.000 0.000 0.307 106 C C 0.130 175.187 174.990 0.111 0.000 1.311 106 C CA -0.826 58.237 59.018 0.075 0.000 1.533 106 C CB 1.262 29.035 27.740 0.055 0.000 1.970 106 C HN 1.074 nan 8.230 nan 0.000 0.467 107 N N 0.455 119.214 118.700 0.099 0.000 2.708 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.255 107 N C -0.527 175.081 175.510 0.163 0.000 1.046 107 N CA 0.831 53.931 53.050 0.084 0.000 0.715 107 N CB -0.998 37.540 38.487 0.085 0.000 0.895 107 N HN 0.861 nan 8.380 nan 0.000 0.545 108 V N 1.019 121.038 119.914 0.175 0.000 2.649 108 V HA 0.186 4.306 4.120 -0.000 0.000 0.292 108 V C 1.101 177.325 176.094 0.217 0.000 1.055 108 V CA -0.385 62.050 62.300 0.226 0.000 1.023 108 V CB 1.327 33.296 31.823 0.243 0.000 0.992 108 V HN 0.239 nan 8.190 nan 0.000 0.480 109 E N 1.949 122.268 120.200 0.199 0.000 2.343 109 E HA 0.201 4.551 4.350 -0.000 0.000 0.269 109 E C 0.746 177.478 176.600 0.221 0.000 1.047 109 E CA -0.075 56.403 56.400 0.130 0.000 0.874 109 E CB 1.396 31.170 29.700 0.123 0.000 1.033 109 E HN 0.678 nan 8.360 nan 0.000 0.409 110 S N 1.807 117.592 115.700 0.142 0.000 2.341 110 S HA -0.051 4.419 4.470 -0.000 0.000 0.216 110 S C 0.894 175.593 174.600 0.164 0.000 1.034 110 S CA 0.483 58.862 58.200 0.297 0.000 0.964 110 S CB 0.263 63.522 63.200 0.099 0.000 0.882 110 S HN 0.383 nan 8.310 nan 0.000 0.469 111 S N 2.300 118.049 115.700 0.081 0.000 2.454 111 S HA 0.562 5.032 4.470 -0.000 0.000 0.306 111 S C -2.934 171.697 174.600 0.051 0.000 1.100 111 S CA -2.071 56.165 58.200 0.059 0.000 1.087 111 S CB 1.495 64.716 63.200 0.035 0.000 1.019 111 S HN 0.280 nan 8.310 nan 0.000 0.480 112 P HA 0.154 nan 4.420 nan 0.000 0.260 112 P C 0.746 178.070 177.300 0.039 0.000 1.185 112 P CA 1.087 64.217 63.100 0.050 0.000 0.763 112 P CB 0.159 31.884 31.700 0.041 0.000 0.776 113 G N 4.046 112.875 108.800 0.048 0.000 2.176 113 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 113 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 113 G C 0.528 175.440 174.900 0.020 0.000 0.986 113 G CA 0.333 45.454 45.100 0.036 0.000 0.643 113 G HN 0.569 nan 8.290 nan 0.000 0.522 114 D N 0.137 120.544 120.400 0.011 0.000 2.363 114 D HA 0.360 5.000 4.640 -0.000 0.000 0.220 114 D C 1.934 178.199 176.300 -0.057 0.000 0.994 114 D CA 1.148 55.133 54.000 -0.026 0.000 0.890 114 D CB -0.576 40.199 40.800 -0.042 0.000 0.906 114 D HN 1.648 nan 8.370 nan 0.000 0.530 115 G N -1.017 107.760 108.800 -0.038 0.000 2.143 115 G HA2 0.097 4.057 3.960 -0.000 0.000 0.249 115 G HA3 0.097 4.057 3.960 -0.000 0.000 0.249 115 G C 0.702 175.368 174.900 -0.389 0.000 0.981 115 G CA 0.138 45.155 45.100 -0.138 0.000 0.665 115 G HN 1.407 nan 8.290 nan 0.000 0.528 116 G N -1.521 107.126 108.800 -0.255 0.000 3.067 116 G HA2 0.343 4.303 3.960 -0.000 0.000 0.686 116 G HA3 0.343 4.303 3.960 -0.000 0.000 0.686 116 G C 0.055 174.808 174.900 -0.245 0.000 1.119 116 G CA 0.525 45.461 45.100 -0.273 0.000 0.790 116 G HN 0.731 nan 8.290 nan 0.000 0.605 117 K N 0.796 121.028 120.400 -0.279 0.000 2.606 117 K HA 0.265 4.585 4.320 -0.000 0.000 0.199 117 K C 0.938 177.258 176.600 -0.466 0.000 1.403 117 K CA 0.549 56.544 56.287 -0.486 0.000 1.011 117 K CB 0.110 32.087 32.500 -0.872 0.000 1.623 117 K HN 0.439 nan 8.250 nan 0.000 0.512 118 F N 1.736 121.676 119.950 -0.016 0.000 2.370 118 F HA 0.450 4.977 4.527 -0.000 0.000 0.324 118 F C 0.829 176.625 175.800 -0.007 0.000 1.116 118 F CA -0.583 57.412 58.000 -0.009 0.000 1.123 118 F CB 0.391 39.389 39.000 -0.002 0.000 1.238 118 F HN 0.196 nan 8.300 nan 0.000 0.536 119 A N 1.882 124.820 122.820 0.198 0.000 2.018 119 A HA -0.226 4.094 4.320 -0.000 0.000 0.263 119 A C 0.735 178.354 177.584 0.057 0.000 1.361 119 A CA 0.807 52.907 52.037 0.104 0.000 0.737 119 A CB -1.268 17.791 19.000 0.098 0.000 1.189 119 A HN 0.882 nan 8.150 nan 0.000 0.304 120 R N -0.187 120.328 120.500 0.026 0.000 2.541 120 R HA 0.458 4.798 4.340 -0.000 0.000 0.332 120 R C 0.712 177.003 176.300 -0.014 0.000 0.951 120 R CA 0.373 56.470 56.100 -0.004 0.000 1.136 120 R CB 0.455 30.732 30.300 -0.038 0.000 1.449 120 R HN 1.154 nan 8.270 nan 0.000 0.531 121 A N 1.482 124.300 122.820 -0.004 0.000 2.271 121 A HA 0.431 4.751 4.320 -0.000 0.000 0.288 121 A C 0.239 177.819 177.584 -0.007 0.000 1.094 121 A CA -0.296 51.735 52.037 -0.010 0.000 0.828 121 A CB 0.597 19.597 19.000 -0.001 0.000 1.091 121 A HN 0.161 nan 8.150 nan 0.000 0.493 122 S N 0.321 116.013 115.700 -0.012 0.000 3.074 122 S HA 0.290 4.760 4.470 -0.000 0.000 0.359 122 S C 1.494 176.092 174.600 -0.003 0.000 1.207 122 S CA 1.292 59.486 58.200 -0.010 0.000 1.061 122 S CB -0.484 62.709 63.200 -0.012 0.000 0.769 122 S HN 2.236 nan 8.310 nan 0.000 0.512 123 G N 1.567 110.366 108.800 -0.001 0.000 2.189 123 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 123 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 123 G C 0.363 175.267 174.900 0.006 0.000 0.975 123 G CA 0.395 45.495 45.100 0.001 0.000 0.644 123 G HN 1.377 nan 8.290 nan 0.000 0.537 124 V N -1.514 118.406 119.914 0.010 0.000 3.336 124 V HA 0.883 5.003 4.120 -0.000 0.000 0.304 124 V C -0.063 176.042 176.094 0.019 0.000 1.073 124 V CA -0.193 62.116 62.300 0.015 0.000 1.074 124 V CB 1.652 33.488 31.823 0.022 0.000 1.161 124 V HN 1.569 nan 8.190 nan 0.000 0.460 125 N N -0.615 118.098 118.700 0.021 0.000 2.815 125 N HA 0.664 5.404 4.740 -0.000 0.000 0.253 125 N C -0.987 174.534 175.510 0.018 0.000 1.202 125 N CA -0.126 52.938 53.050 0.023 0.000 0.925 125 N CB 1.368 39.865 38.487 0.016 0.000 1.622 125 N HN 1.189 nan 8.380 nan 0.000 0.497 126 A N 0.355 123.188 122.820 0.021 0.000 2.264 126 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 126 A C -0.613 176.968 177.584 -0.006 0.000 1.100 126 A CA -0.323 51.716 52.037 0.004 0.000 0.839 126 A CB 1.116 20.123 19.000 0.012 0.000 1.121 126 A HN 0.692 nan 8.150 nan 0.000 0.496 127 Q N 0.469 120.256 119.800 -0.023 0.000 2.339 127 Q HA 0.501 4.841 4.340 -0.000 0.000 0.268 127 Q C -1.435 174.539 176.000 -0.042 0.000 1.027 127 Q CA -0.440 55.348 55.803 -0.025 0.000 0.759 127 Q CB 1.226 29.950 28.738 -0.023 0.000 1.244 127 Q HN 0.670 nan 8.270 nan 0.000 0.464 128 L N 5.289 126.485 121.223 -0.045 0.000 2.410 128 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 128 L C -0.696 176.127 176.870 -0.078 0.000 1.144 128 L CA 0.837 55.630 54.840 -0.080 0.000 0.863 128 L CB 0.211 42.219 42.059 -0.085 0.000 1.140 128 L HN 0.965 nan 8.230 nan 0.000 0.463 129 L N 2.340 123.504 121.223 -0.097 0.000 2.777 129 L HA 0.305 4.645 4.340 -0.000 0.000 0.172 129 L C 0.415 177.241 176.870 -0.072 0.000 1.179 129 L CA -0.016 54.783 54.840 -0.068 0.000 0.859 129 L CB -0.163 41.865 42.059 -0.052 0.000 1.269 129 L HN 0.490 nan 8.230 nan 0.000 0.511 130 T N -0.665 113.833 114.554 -0.092 0.000 2.859 130 T HA 0.454 4.804 4.350 -0.000 0.000 0.281 130 T C -0.959 173.672 174.700 -0.114 0.000 1.005 130 T CA -0.316 61.748 62.100 -0.060 0.000 1.025 130 T CB 1.889 70.739 68.868 -0.031 0.000 0.977 130 T HN 0.075 nan 8.240 nan 0.000 0.458 131 H N 0.356 119.424 119.070 -0.004 0.000 2.713 131 H HA 0.716 5.272 4.556 -0.000 0.000 0.340 131 H C -0.204 175.122 175.328 -0.002 0.000 1.271 131 H CA -0.396 55.651 56.048 -0.002 0.000 1.306 131 H CB 1.558 31.319 29.762 -0.001 0.000 1.839 131 H HN 0.646 nan 8.280 nan 0.000 0.627 132 D N -1.392 119.135 120.400 0.211 0.000 2.930 132 D HA 0.020 4.660 4.640 -0.000 0.000 0.337 132 D C -0.240 176.106 176.300 0.076 0.000 1.392 132 D CA -0.448 53.610 54.000 0.096 0.000 0.760 132 D CB 0.802 41.639 40.800 0.062 0.000 1.343 132 D HN 0.572 nan 8.370 nan 0.000 0.460 133 R N -0.028 120.497 120.500 0.043 0.000 2.334 133 R HA 0.270 4.610 4.340 -0.000 0.000 0.212 133 R C 1.063 177.382 176.300 0.031 0.000 0.897 133 R CA 0.217 56.335 56.100 0.029 0.000 1.056 133 R CB 0.482 30.791 30.300 0.015 0.000 1.046 133 R HN 0.244 nan 8.270 nan 0.000 0.513 134 N N -0.419 118.301 118.700 0.034 0.000 2.474 134 N HA 0.042 4.782 4.740 -0.000 0.000 0.224 134 N C -0.324 175.203 175.510 0.028 0.000 1.092 134 N CA 0.303 53.369 53.050 0.027 0.000 0.844 134 N CB 1.417 39.915 38.487 0.019 0.000 1.381 134 N HN -0.103 nan 8.380 nan 0.000 0.458 135 V N 0.874 120.806 119.914 0.030 0.000 2.760 135 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 135 V C -1.554 174.545 176.094 0.010 0.000 1.077 135 V CA -0.749 61.561 62.300 0.017 0.000 0.910 135 V CB 1.711 33.536 31.823 0.004 0.000 1.008 135 V HN 0.187 nan 8.190 nan 0.000 0.424 136 A N 6.110 128.921 122.820 -0.016 0.000 2.267 136 A HA 0.734 5.054 4.320 -0.000 0.000 0.315 136 A C -0.681 176.849 177.584 -0.090 0.000 1.297 136 A CA -0.443 51.546 52.037 -0.080 0.000 0.865 136 A CB 1.117 20.067 19.000 -0.084 0.000 1.165 136 A HN 0.958 nan 8.150 nan 0.000 0.513 137 V N 4.035 123.888 119.914 -0.102 0.000 2.427 137 V HA 0.264 4.384 4.120 -0.000 0.000 0.268 137 V C 0.035 176.067 176.094 -0.103 0.000 1.046 137 V CA -0.015 62.232 62.300 -0.088 0.000 0.970 137 V CB 0.934 32.716 31.823 -0.067 0.000 1.001 137 V HN 0.598 nan 8.190 nan 0.000 0.476 138 V N 5.441 125.294 119.914 -0.102 0.000 2.555 138 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 138 V C 0.043 176.076 176.094 -0.103 0.000 1.038 138 V CA -1.027 61.213 62.300 -0.100 0.000 0.887 138 V CB 2.025 33.788 31.823 -0.099 0.000 0.991 138 V HN 0.814 nan 8.190 nan 0.000 0.434 139 K N 5.024 125.376 120.400 -0.080 0.000 2.292 139 K HA 0.531 4.851 4.320 -0.000 0.000 0.270 139 K C -0.589 175.969 176.600 -0.069 0.000 1.062 139 K CA -0.492 55.752 56.287 -0.072 0.000 0.916 139 K CB 0.556 33.027 32.500 -0.049 0.000 1.166 139 K HN 0.595 nan 8.250 nan 0.000 0.458 140 L N 5.565 126.731 121.223 -0.095 0.000 2.476 140 L HA 0.145 4.485 4.340 -0.000 0.000 0.264 140 L C -1.015 175.837 176.870 -0.030 0.000 1.224 140 L CA -1.625 53.169 54.840 -0.076 0.000 0.821 140 L CB 0.246 42.225 42.059 -0.134 0.000 1.101 140 L HN 0.570 nan 8.230 nan 0.000 0.488 141 P HA -0.155 nan 4.420 nan 0.000 0.223 141 P C 1.133 178.436 177.300 0.006 0.000 1.144 141 P CA 1.218 64.323 63.100 0.009 0.000 0.783 141 P CB 0.080 31.795 31.700 0.025 0.000 0.771 142 S N -1.983 113.718 115.700 0.002 0.000 2.593 142 S HA 0.289 4.759 4.470 -0.000 0.000 0.217 142 S C 1.675 176.271 174.600 -0.007 0.000 0.966 142 S CA 0.573 58.775 58.200 0.003 0.000 0.914 142 S CB -0.937 62.268 63.200 0.008 0.000 0.776 142 S HN 0.304 nan 8.310 nan 0.000 0.523 143 G N 0.855 109.645 108.800 -0.017 0.000 2.195 143 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 143 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 143 G C -0.167 174.714 174.900 -0.031 0.000 0.984 143 G CA 0.157 45.245 45.100 -0.020 0.000 0.633 143 G HN 0.691 nan 8.290 nan 0.000 0.525 144 E N 1.017 121.191 120.200 -0.042 0.000 2.338 144 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 144 E C 0.551 177.105 176.600 -0.078 0.000 1.029 144 E CA -0.589 55.777 56.400 -0.056 0.000 0.872 144 E CB 0.150 29.812 29.700 -0.063 0.000 1.015 144 E HN 0.157 nan 8.360 nan 0.000 0.417 145 M N 4.257 123.816 119.600 -0.069 0.000 2.201 145 M HA 0.172 4.652 4.480 -0.000 0.000 0.345 145 M C -0.327 175.915 176.300 -0.096 0.000 1.352 145 M CA -0.305 54.950 55.300 -0.075 0.000 1.218 145 M CB 0.067 32.635 32.600 -0.053 0.000 1.512 145 M HN 0.212 nan 8.290 nan 0.000 0.447 146 K N 3.226 123.545 120.400 -0.135 0.000 2.211 146 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 146 K C -0.455 176.072 176.600 -0.122 0.000 1.024 146 K CA -0.165 56.022 56.287 -0.167 0.000 0.887 146 K CB 0.855 33.169 32.500 -0.309 0.000 1.084 146 K HN 0.431 nan 8.250 nan 0.000 0.463 147 R N 4.653 125.100 120.500 -0.087 0.000 2.205 147 R HA 0.312 4.652 4.340 -0.000 0.000 0.342 147 R C -0.521 175.754 176.300 -0.042 0.000 1.058 147 R CA -0.276 55.790 56.100 -0.056 0.000 0.904 147 R CB 0.274 30.552 30.300 -0.035 0.000 1.089 147 R HN 0.460 nan 8.270 nan 0.000 0.471 148 L N 1.434 122.634 121.223 -0.038 0.000 2.330 148 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 148 L C 0.037 176.913 176.870 0.009 0.000 1.013 148 L CA -1.113 53.723 54.840 -0.007 0.000 0.816 148 L CB 1.765 43.824 42.059 -0.002 0.000 1.287 148 L HN 0.453 nan 8.230 nan 0.000 0.435 149 D N 3.641 124.058 120.400 0.028 0.000 2.401 149 D HA 0.046 4.686 4.640 -0.000 0.000 0.254 149 D C -1.541 174.783 176.300 0.039 0.000 1.192 149 D CA -1.717 52.303 54.000 0.033 0.000 0.885 149 D CB 1.229 42.051 40.800 0.037 0.000 1.147 149 D HN 0.203 nan 8.370 nan 0.000 0.478 150 P HA -0.185 nan 4.420 nan 0.000 0.229 150 P C 0.846 178.185 177.300 0.064 0.000 1.150 150 P CA 0.721 63.862 63.100 0.069 0.000 0.765 150 P CB 0.470 32.233 31.700 0.105 0.000 0.783 151 Q N -0.579 119.251 119.800 0.049 0.000 2.398 151 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 151 Q C 0.370 176.398 176.000 0.046 0.000 0.932 151 Q CA 0.205 56.033 55.803 0.042 0.000 0.916 151 Q CB -0.933 27.826 28.738 0.034 0.000 1.024 151 Q HN 0.146 nan 8.270 nan 0.000 0.504 152 C N 2.758 122.092 119.300 0.056 0.000 2.638 152 C HA 0.148 4.608 4.460 -0.000 0.000 0.410 152 C C 0.553 175.587 174.990 0.073 0.000 1.404 152 C CA -0.398 58.664 59.018 0.074 0.000 1.651 152 C CB -0.992 26.802 27.740 0.090 0.000 2.495 152 C HN 0.368 nan 8.230 nan 0.000 0.606 153 R N 2.244 122.792 120.500 0.080 0.000 2.679 153 R HA 0.602 4.942 4.340 -0.000 0.000 0.269 153 R C -0.023 176.324 176.300 0.078 0.000 1.076 153 R CA -0.021 56.100 56.100 0.036 0.000 1.160 153 R CB 0.490 30.778 30.300 -0.021 0.000 1.054 153 R HN 0.851 nan 8.270 nan 0.000 0.507 154 A N 0.678 123.487 122.820 -0.018 0.000 2.605 154 A HA 0.390 4.710 4.320 -0.000 0.000 0.294 154 A C -1.020 176.551 177.584 -0.021 0.000 1.062 154 A CA -0.755 51.323 52.037 0.068 0.000 0.682 154 A CB 1.830 20.883 19.000 0.088 0.000 1.278 154 A HN 0.535 nan 8.150 nan 0.000 0.410 155 T N 1.912 116.499 114.554 0.055 0.000 2.875 155 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 155 T C 0.241 174.964 174.700 0.038 0.000 0.995 155 T CA -0.035 62.085 62.100 0.035 0.000 1.060 155 T CB 0.475 69.401 68.868 0.097 0.000 0.967 155 T HN 0.429 nan 8.240 nan 0.000 0.476 156 I N 2.755 123.338 120.570 0.022 0.000 2.496 156 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 156 I C 1.076 177.206 176.117 0.022 0.000 1.080 156 I CA 0.462 61.775 61.300 0.021 0.000 1.404 156 I CB 0.366 38.374 38.000 0.014 0.000 1.403 156 I HN 0.918 nan 8.210 nan 0.000 0.539 157 G N 4.218 113.031 108.800 0.021 0.000 2.570 157 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 157 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 157 G C -0.733 174.179 174.900 0.021 0.000 1.257 157 G CA -0.603 44.508 45.100 0.018 0.000 0.846 157 G HN 0.806 nan 8.290 nan 0.000 0.627 158 V N -1.101 118.823 119.914 0.016 0.000 2.953 158 V HA 0.754 4.874 4.120 -0.000 0.000 0.304 158 V C 1.283 177.386 176.094 0.016 0.000 1.073 158 V CA -0.508 61.801 62.300 0.016 0.000 1.064 158 V CB 1.326 33.155 31.823 0.010 0.000 1.047 158 V HN 1.408 nan 8.190 nan 0.000 0.478 159 V N 3.016 122.940 119.914 0.016 0.000 2.843 159 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 159 V C 1.182 177.279 176.094 0.005 0.000 1.065 159 V CA 0.411 62.718 62.300 0.011 0.000 1.116 159 V CB 0.382 32.210 31.823 0.008 0.000 0.968 159 V HN 1.401 nan 8.190 nan 0.000 0.487 160 A N 3.268 126.089 122.820 0.002 0.000 2.366 160 A HA 0.538 4.858 4.320 -0.000 0.000 0.250 160 A C 1.522 179.104 177.584 -0.003 0.000 1.099 160 A CA 0.359 52.396 52.037 -0.000 0.000 0.794 160 A CB -0.511 18.488 19.000 -0.001 0.000 1.056 160 A HN 2.327 nan 8.150 nan 0.000 0.499 161 G N -0.983 107.815 108.800 -0.002 0.000 2.143 161 G HA2 0.080 4.040 3.960 -0.000 0.000 0.248 161 G HA3 0.080 4.040 3.960 -0.000 0.000 0.248 161 G C 0.914 175.809 174.900 -0.008 0.000 0.991 161 G CA 0.630 45.728 45.100 -0.004 0.000 0.689 161 G HN 2.013 nan 8.290 nan 0.000 0.522 162 G N -1.200 107.596 108.800 -0.007 0.000 2.562 162 G HA2 0.483 4.443 3.960 -0.000 0.000 0.233 162 G HA3 0.483 4.443 3.960 -0.000 0.000 0.233 162 G C 1.562 176.454 174.900 -0.014 0.000 1.266 162 G CA 1.431 46.526 45.100 -0.008 0.000 0.852 162 G HN 1.959 nan 8.290 nan 0.000 0.581 163 G N 0.503 109.294 108.800 -0.016 0.000 2.148 163 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 163 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 163 G C 1.352 176.230 174.900 -0.037 0.000 0.981 163 G CA 0.969 46.055 45.100 -0.023 0.000 0.670 163 G HN 0.895 nan 8.290 nan 0.000 0.528 164 R N -0.128 120.348 120.500 -0.039 0.000 2.096 164 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 164 R C 2.370 178.615 176.300 -0.093 0.000 1.127 164 R CA 2.064 58.127 56.100 -0.062 0.000 0.968 164 R CB -0.523 29.749 30.300 -0.047 0.000 0.861 164 R HN 0.366 nan 8.270 nan 0.000 0.440 165 T N 1.191 115.708 114.554 -0.063 0.000 3.007 165 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 165 T C 0.809 175.470 174.700 -0.064 0.000 1.107 165 T CA 1.155 63.219 62.100 -0.059 0.000 1.118 165 T CB -0.179 68.679 68.868 -0.017 0.000 0.889 165 T HN 0.335 nan 8.240 nan 0.000 0.506 166 D N 1.068 121.433 120.400 -0.059 0.000 2.144 166 D HA -0.012 4.628 4.640 -0.000 0.000 0.199 166 D C 1.107 177.370 176.300 -0.062 0.000 0.984 166 D CA 1.037 55.008 54.000 -0.048 0.000 0.834 166 D CB 0.030 40.808 40.800 -0.037 0.000 0.955 166 D HN 0.369 nan 8.370 nan 0.000 0.465 167 K N 1.801 122.142 120.400 -0.099 0.000 2.234 167 K HA 0.206 4.526 4.320 -0.000 0.000 0.282 167 K C -2.332 174.170 176.600 -0.163 0.000 1.039 167 K CA -1.470 54.750 56.287 -0.111 0.000 0.928 167 K CB 1.365 33.793 32.500 -0.121 0.000 1.039 167 K HN -0.108 nan 8.250 nan 0.000 0.470 168 P HA 0.041 nan 4.420 nan 0.000 0.274 168 P C 0.035 177.284 177.300 -0.084 0.000 1.237 168 P CA -0.169 62.899 63.100 -0.055 0.000 0.793 168 P CB 0.477 32.190 31.700 0.023 0.000 0.977 169 F N 0.152 120.111 119.950 0.015 0.000 2.407 169 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 169 F C 2.125 177.940 175.800 0.026 0.000 1.097 169 F CA 0.930 58.938 58.000 0.013 0.000 1.422 169 F CB -0.224 38.778 39.000 0.003 0.000 1.067 169 F HN 0.044 nan 8.300 nan 0.000 0.539 170 V N -1.592 118.442 119.914 0.200 0.000 0.524 170 V HA -0.432 3.688 4.120 -0.000 0.000 0.092 170 V C 0.291 176.465 176.094 0.133 0.000 2.204 170 V CA 2.269 64.646 62.300 0.129 0.000 3.556 170 V CB -1.534 30.342 31.823 0.089 0.000 0.846 170 V HN 0.457 nan 8.190 nan 0.000 0.884 171 K N -0.026 120.466 120.400 0.154 0.000 2.435 171 K HA 0.910 5.230 4.320 -0.000 0.000 0.251 171 K C 0.711 177.392 176.600 0.135 0.000 0.954 171 K CA -0.181 56.184 56.287 0.129 0.000 0.820 171 K CB 2.495 35.058 32.500 0.105 0.000 1.292 171 K HN 0.385 nan 8.250 nan 0.000 0.436 172 A N 2.073 124.977 122.820 0.140 0.000 1.917 172 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 172 A C 2.058 179.731 177.584 0.149 0.000 1.182 172 A CA 2.262 54.427 52.037 0.212 0.000 0.633 172 A CB -1.509 17.640 19.000 0.247 0.000 0.819 172 A HN 0.985 nan 8.150 nan 0.000 0.448 173 G N -0.133 108.727 108.800 0.100 0.000 2.442 173 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 173 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 173 G C 1.390 176.340 174.900 0.084 0.000 1.141 173 G CA 1.171 46.298 45.100 0.044 0.000 0.763 173 G HN 0.558 nan 8.290 nan 0.000 0.554 174 N N 0.409 119.204 118.700 0.159 0.000 2.188 174 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 174 N C 2.102 177.671 175.510 0.099 0.000 1.018 174 N CA 0.644 53.844 53.050 0.251 0.000 0.858 174 N CB -0.198 38.483 38.487 0.324 0.000 0.989 174 N HN 0.152 nan 8.380 nan 0.000 0.426 175 K N 0.630 120.876 120.400 -0.257 0.000 2.025 175 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 175 K C 1.903 177.984 176.600 -0.865 0.000 1.049 175 K CA 0.987 56.749 56.287 -0.875 0.000 0.933 175 K CB -0.627 31.201 32.500 -1.120 0.000 0.714 175 K HN 0.333 nan 8.250 nan 0.000 0.438 176 H N 0.431 118.973 119.070 -0.880 0.000 2.325 176 H HA -0.187 4.368 4.556 -0.000 0.000 0.293 176 H C 1.993 177.081 175.328 -0.400 0.000 1.106 176 H CA 2.361 58.033 56.048 -0.626 0.000 1.247 176 H CB -0.045 29.535 29.762 -0.302 0.000 1.359 176 H HN 0.318 nan 8.280 nan 0.000 0.488 177 H N -0.003 118.975 119.070 -0.154 0.000 2.387 177 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 177 H C 2.343 177.590 175.328 -0.135 0.000 1.090 177 H CA 1.513 57.492 56.048 -0.114 0.000 1.332 177 H CB -0.124 29.654 29.762 0.027 0.000 1.386 177 H HN 0.449 nan 8.280 nan 0.000 0.516 178 K N 0.163 120.548 120.400 -0.025 0.000 2.062 178 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 178 K C 2.074 178.603 176.600 -0.119 0.000 1.051 178 K CA 0.694 56.974 56.287 -0.011 0.000 0.941 178 K CB 0.085 32.634 32.500 0.081 0.000 0.719 178 K HN -0.018 nan 8.250 nan 0.000 0.440 179 M N 1.749 121.165 119.600 -0.306 0.000 2.202 179 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 179 M C 1.842 178.043 176.300 -0.166 0.000 1.063 179 M CA 1.546 56.671 55.300 -0.292 0.000 1.097 179 M CB -0.194 32.098 32.600 -0.513 0.000 1.382 179 M HN 0.021 nan 8.290 nan 0.000 0.413 180 K N -0.628 119.645 120.400 -0.212 0.000 2.442 180 K HA -0.001 4.319 4.320 -0.000 0.000 0.198 180 K C 1.039 177.612 176.600 -0.045 0.000 1.042 180 K CA 1.180 57.379 56.287 -0.148 0.000 0.958 180 K CB -0.010 32.362 32.500 -0.213 0.000 0.766 180 K HN 0.323 nan 8.250 nan 0.000 0.474 181 A N 0.715 123.533 122.820 -0.003 0.000 2.423 181 A HA 0.201 4.521 4.320 -0.000 0.000 0.246 181 A C -0.175 177.499 177.584 0.151 0.000 1.278 181 A CA -0.381 51.708 52.037 0.087 0.000 0.903 181 A CB 0.139 19.207 19.000 0.114 0.000 0.997 181 A HN 0.029 nan 8.150 nan 0.000 0.510 182 R N -1.763 118.787 120.500 0.083 0.000 2.855 182 R HA 0.475 4.815 4.340 -0.000 0.000 0.266 182 R C 0.036 176.384 176.300 0.080 0.000 1.034 182 R CA -0.340 55.828 56.100 0.115 0.000 0.944 182 R CB 0.776 31.117 30.300 0.070 0.000 1.219 182 R HN 0.114 nan 8.270 nan 0.000 0.474 183 G N 0.904 109.764 108.800 0.100 0.000 3.209 183 G HA2 0.350 4.310 3.960 -0.000 0.000 0.274 183 G HA3 0.350 4.310 3.960 -0.000 0.000 0.274 183 G C -0.732 174.235 174.900 0.112 0.000 0.850 183 G CA 0.141 45.297 45.100 0.093 0.000 1.907 183 G HN 0.319 nan 8.290 nan 0.000 0.591 184 T N 0.105 114.716 114.554 0.095 0.000 2.993 184 T HA 0.372 4.722 4.350 -0.000 0.000 0.312 184 T C -0.649 174.115 174.700 0.106 0.000 1.115 184 T CA -0.907 61.269 62.100 0.126 0.000 1.027 184 T CB 2.431 71.366 68.868 0.111 0.000 1.116 184 T HN 0.321 nan 8.240 nan 0.000 0.464 185 K N 1.715 122.194 120.400 0.132 0.000 2.258 185 K HA 0.570 4.890 4.320 -0.000 0.000 0.284 185 K C -1.584 175.118 176.600 0.170 0.000 1.051 185 K CA -0.576 55.737 56.287 0.044 0.000 0.923 185 K CB 0.657 33.151 32.500 -0.010 0.000 1.046 185 K HN 0.704 nan 8.250 nan 0.000 0.474 186 W N 6.638 127.907 121.300 -0.051 0.000 3.217 186 W HA 0.459 5.119 4.660 -0.000 0.000 0.323 186 W C -2.310 174.190 176.519 -0.032 0.000 1.216 186 W CA -1.508 55.815 57.345 -0.038 0.000 1.194 186 W CB 1.113 30.540 29.460 -0.055 0.000 1.397 186 W HN 0.634 nan 8.180 nan 0.000 0.537 187 P HA 0.274 nan 4.420 nan 0.000 0.286 187 P C -1.152 175.781 177.300 -0.612 0.000 1.293 187 P CA -0.119 62.056 63.100 -1.541 0.000 0.770 187 P CB 0.796 31.668 31.700 -1.379 0.000 1.206 188 N N -0.503 117.924 118.700 -0.455 0.000 2.446 188 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 188 N C -0.742 174.675 175.510 -0.155 0.000 0.975 188 N CA -0.405 52.532 53.050 -0.187 0.000 0.928 188 N CB 1.829 40.275 38.487 -0.068 0.000 1.160 188 N HN 0.093 nan 8.380 nan 0.000 0.495 189 V N 2.862 122.703 119.914 -0.121 0.000 2.465 189 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 189 V C 0.838 176.877 176.094 -0.091 0.000 1.045 189 V CA -0.674 61.565 62.300 -0.102 0.000 0.938 189 V CB 0.905 32.675 31.823 -0.089 0.000 0.986 189 V HN 0.475 nan 8.190 nan 0.000 0.467 190 R N 2.837 123.290 120.500 -0.079 0.000 2.543 190 R HA 0.285 4.625 4.340 -0.000 0.000 0.277 190 R C 1.583 177.801 176.300 -0.136 0.000 1.074 190 R CA 0.633 56.686 56.100 -0.079 0.000 1.076 190 R CB 0.442 30.721 30.300 -0.034 0.000 0.993 190 R HN 0.920 nan 8.270 nan 0.000 0.459 191 G N 1.149 109.797 108.800 -0.254 0.000 2.459 191 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 191 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 191 G C 1.198 176.035 174.900 -0.106 0.000 1.183 191 G CA 0.636 45.424 45.100 -0.520 0.000 0.776 191 G HN 0.411 nan 8.290 nan 0.000 0.552 192 V N 1.270 121.206 119.914 0.036 0.000 2.794 192 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 192 V C 2.892 179.002 176.094 0.027 0.000 1.103 192 V CA 1.821 64.157 62.300 0.060 0.000 1.125 192 V CB -0.422 31.420 31.823 0.032 0.000 0.702 192 V HN 0.504 nan 8.190 nan 0.000 0.494 193 A N -1.713 121.104 122.820 -0.004 0.000 2.308 193 A HA 0.412 4.732 4.320 -0.000 0.000 0.217 193 A C 0.994 178.574 177.584 -0.005 0.000 1.216 193 A CA 0.041 52.075 52.037 -0.006 0.000 0.864 193 A CB -0.088 18.899 19.000 -0.022 0.000 0.902 193 A HN 0.481 nan 8.150 nan 0.000 0.499 194 M N -0.432 119.168 119.600 -0.000 0.000 2.705 194 M HA 0.327 4.807 4.480 -0.000 0.000 0.272 194 M C -0.415 175.906 176.300 0.036 0.000 1.172 194 M CA -0.882 54.425 55.300 0.012 0.000 0.901 194 M CB 0.370 32.976 32.600 0.010 0.000 1.516 194 M HN 0.046 nan 8.290 nan 0.000 0.530 195 N N 0.126 118.848 118.700 0.037 0.000 2.493 195 N HA 0.295 5.035 4.740 -0.000 0.000 0.275 195 N C 0.454 175.997 175.510 0.054 0.000 1.186 195 N CA -0.019 53.054 53.050 0.039 0.000 0.978 195 N CB 1.362 39.865 38.487 0.027 0.000 1.184 195 N HN 0.751 nan 8.380 nan 0.000 0.487 196 A N 1.114 123.962 122.820 0.047 0.000 1.978 196 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 196 A C 2.061 179.667 177.584 0.037 0.000 1.170 196 A CA 1.410 53.476 52.037 0.048 0.000 0.636 196 A CB -0.674 18.346 19.000 0.034 0.000 0.810 196 A HN 0.493 nan 8.150 nan 0.000 0.448 197 V N 0.240 120.171 119.914 0.028 0.000 2.490 197 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 197 V C 1.629 177.735 176.094 0.020 0.000 1.061 197 V CA 2.720 65.030 62.300 0.017 0.000 1.064 197 V CB -0.538 31.293 31.823 0.014 0.000 0.670 197 V HN 0.570 nan 8.190 nan 0.000 0.461 198 D N -1.763 118.661 120.400 0.041 0.000 2.271 198 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 198 D C 0.577 176.938 176.300 0.101 0.000 0.967 198 D CA 0.761 54.795 54.000 0.056 0.000 0.867 198 D CB 0.274 41.108 40.800 0.057 0.000 0.960 198 D HN 0.726 nan 8.370 nan 0.000 0.509 199 H N -1.510 117.544 119.070 -0.026 0.000 3.112 199 H HA 0.143 4.699 4.556 -0.000 0.000 0.347 199 H C -2.146 173.151 175.328 -0.051 0.000 1.188 199 H CA -1.006 55.007 56.048 -0.060 0.000 1.240 199 H CB 2.229 31.956 29.762 -0.058 0.000 1.920 199 H HN -0.336 nan 8.280 nan 0.000 0.535 200 P HA -0.151 nan 4.420 nan 0.000 0.222 200 P C 0.678 178.107 177.300 0.216 0.000 1.142 200 P CA 1.425 64.421 63.100 -0.173 0.000 0.788 200 P CB 0.072 31.548 31.700 -0.373 0.000 0.767 201 F N -0.766 119.361 119.950 0.294 0.000 2.727 201 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 201 F C 1.857 177.700 175.800 0.072 0.000 1.097 201 F CA -0.709 57.391 58.000 0.167 0.000 1.330 201 F CB 0.225 39.335 39.000 0.185 0.000 1.084 201 F HN -0.100 nan 8.300 nan 0.000 0.578 202 G N 0.534 109.501 108.800 0.279 0.000 2.634 202 G HA2 0.432 4.392 3.960 -0.000 0.000 0.255 202 G HA3 0.432 4.392 3.960 -0.000 0.000 0.255 202 G C 0.307 175.255 174.900 0.080 0.000 1.205 202 G CA 0.507 45.691 45.100 0.140 0.000 0.884 202 G HN 0.475 nan 8.290 nan 0.000 0.549 203 G N -1.414 107.420 108.800 0.056 0.000 2.500 203 G HA2 0.543 4.503 3.960 -0.000 0.000 0.209 203 G HA3 0.543 4.503 3.960 -0.000 0.000 0.209 203 G C 0.620 175.550 174.900 0.050 0.000 1.283 203 G CA 0.469 45.595 45.100 0.043 0.000 0.960 203 G HN 2.907 nan 8.290 nan 0.000 0.528 204 G N -2.103 106.732 108.800 0.059 0.000 2.819 204 G HA2 0.401 4.361 3.960 -0.000 0.000 0.682 204 G HA3 0.401 4.361 3.960 -0.000 0.000 0.682 204 G C 1.311 176.262 174.900 0.085 0.000 1.481 204 G CA 0.894 46.057 45.100 0.105 0.000 0.904 204 G HN 2.429 nan 8.290 nan 0.000 0.563 205 G N -0.231 108.618 108.800 0.081 0.000 2.777 205 G HA2 0.454 4.414 3.960 -0.000 0.000 0.211 205 G HA3 0.454 4.414 3.960 -0.000 0.000 0.211 205 G C 0.755 175.677 174.900 0.035 0.000 1.149 205 G CA 1.201 46.327 45.100 0.043 0.000 0.785 205 G HN 1.171 nan 8.290 nan 0.000 0.536 206 R N -0.712 119.824 120.500 0.059 0.000 2.836 206 R HA 0.508 4.848 4.340 -0.000 0.000 0.269 206 R C -1.284 175.094 176.300 0.131 0.000 1.010 206 R CA -0.876 55.248 56.100 0.040 0.000 0.930 206 R CB 0.992 31.265 30.300 -0.045 0.000 1.218 206 R HN -0.031 nan 8.270 nan 0.000 0.473 207 Q N 1.710 121.565 119.800 0.092 0.000 2.337 207 Q HA 0.219 4.559 4.340 -0.000 0.000 0.255 207 Q C -1.039 175.064 176.000 0.172 0.000 0.997 207 Q CA -0.118 55.753 55.803 0.114 0.000 0.925 207 Q CB 0.690 29.458 28.738 0.050 0.000 1.212 207 Q HN 0.768 nan 8.270 nan 0.000 0.436 208 H N 0.068 119.110 119.070 -0.046 0.000 3.094 208 H HA 0.461 5.017 4.556 -0.000 0.000 0.346 208 H C -3.012 172.233 175.328 -0.139 0.000 1.238 208 H CA -2.186 53.807 56.048 -0.091 0.000 1.209 208 H CB 1.036 30.753 29.762 -0.074 0.000 1.911 208 H HN 0.280 nan 8.280 nan 0.000 0.540 209 P HA 0.063 nan 4.420 nan 0.000 0.272 209 P C 0.738 177.722 177.300 -0.527 0.000 1.223 209 P CA 0.361 63.048 63.100 -0.688 0.000 0.784 209 P CB 1.494 32.494 31.700 -1.165 0.000 0.923 210 G N 3.083 111.704 108.800 -0.298 0.000 2.637 210 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.215 210 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.215 210 G C 0.576 175.406 174.900 -0.117 0.000 1.289 210 G CA 0.586 45.577 45.100 -0.181 0.000 0.816 210 G HN 0.485 nan 8.290 nan 0.000 0.580 211 K N 0.651 121.036 120.400 -0.024 0.000 2.627 211 K HA 0.345 4.665 4.320 -0.000 0.000 0.269 211 K C -2.205 174.380 176.600 -0.026 0.000 1.029 211 K CA -1.466 54.824 56.287 0.004 0.000 1.026 211 K CB 0.289 32.824 32.500 0.058 0.000 1.350 211 K HN 0.123 nan 8.250 nan 0.000 0.506 212 P HA 0.085 nan 4.420 nan 0.000 0.274 212 P C -0.656 176.680 177.300 0.059 0.000 1.237 212 P CA -0.135 62.965 63.100 0.001 0.000 0.793 212 P CB 0.804 32.515 31.700 0.018 0.000 0.977 213 K N -0.049 120.381 120.400 0.050 0.000 2.217 213 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 213 K C 0.649 177.359 176.600 0.183 0.000 1.051 213 K CA 0.769 57.172 56.287 0.193 0.000 0.952 213 K CB -0.174 32.406 32.500 0.132 0.000 0.736 213 K HN 0.342 nan 8.250 nan 0.000 0.453 214 S N 1.970 117.731 115.700 0.101 0.000 2.503 214 S HA 0.097 4.567 4.470 -0.000 0.000 0.317 214 S C -0.097 174.542 174.600 0.065 0.000 1.162 214 S CA -0.361 57.884 58.200 0.075 0.000 1.124 214 S CB -0.124 63.106 63.200 0.049 0.000 1.207 214 S HN 0.112 nan 8.310 nan 0.000 0.538 215 I N 2.840 123.446 120.570 0.060 0.000 2.677 215 I HA 0.346 4.516 4.170 -0.000 0.000 0.305 215 I C 0.582 176.712 176.117 0.020 0.000 0.988 215 I CA 0.003 61.324 61.300 0.036 0.000 1.260 215 I CB 1.552 39.563 38.000 0.017 0.000 1.410 215 I HN 0.498 nan 8.210 nan 0.000 0.523 216 S N 4.958 120.665 115.700 0.011 0.000 2.592 216 S HA 0.256 4.726 4.470 -0.000 0.000 0.271 216 S C 1.319 175.920 174.600 0.001 0.000 1.326 216 S CA -0.292 57.912 58.200 0.006 0.000 1.024 216 S CB 0.757 63.959 63.200 0.004 0.000 0.921 216 S HN 0.658 nan 8.310 nan 0.000 0.527 217 R N 1.964 122.465 120.500 0.002 0.000 2.120 217 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 217 R C 1.097 177.393 176.300 -0.006 0.000 1.123 217 R CA 1.191 57.291 56.100 -0.001 0.000 0.975 217 R CB -0.837 29.464 30.300 0.001 0.000 0.866 217 R HN 0.683 nan 8.270 nan 0.000 0.446 218 N N 0.708 119.405 118.700 -0.006 0.000 2.521 218 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 218 N C 0.280 175.782 175.510 -0.014 0.000 1.146 218 N CA 0.316 53.361 53.050 -0.009 0.000 0.893 218 N CB 0.002 38.485 38.487 -0.006 0.000 0.975 218 N HN 0.088 nan 8.380 nan 0.000 0.451 219 A N 2.862 125.672 122.820 -0.017 0.000 2.511 219 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 219 A C -1.828 175.736 177.584 -0.033 0.000 1.069 219 A CA -0.818 51.203 52.037 -0.026 0.000 0.763 219 A CB -0.059 18.923 19.000 -0.030 0.000 1.001 219 A HN 0.044 nan 8.150 nan 0.000 0.498 220 P HA 0.260 nan 4.420 nan 0.000 0.274 220 P C -2.815 174.451 177.300 -0.056 0.000 1.237 220 P CA -1.519 61.555 63.100 -0.042 0.000 0.793 220 P CB 0.128 31.804 31.700 -0.040 0.000 0.977 221 P HA 0.080 nan 4.420 nan 0.000 0.271 221 P C 0.806 178.059 177.300 -0.079 0.000 1.220 221 P CA 0.816 63.876 63.100 -0.067 0.000 0.768 221 P CB 0.259 31.924 31.700 -0.058 0.000 0.848 222 G N 3.336 112.074 108.800 -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 1.012 175.814 174.900 -0.163 0.000 1.000 222 G CA 0.168 45.196 45.100 -0.121 0.000 0.635 222 G HN 0.611 nan 8.290 nan 0.000 0.495 223 R N 0.525 120.938 120.500 -0.145 0.000 2.453 223 R HA 0.269 4.609 4.340 -0.000 0.000 0.233 223 R C 0.830 177.033 176.300 -0.161 0.000 0.895 223 R CA 0.293 56.297 56.100 -0.160 0.000 1.028 223 R CB 0.173 30.413 30.300 -0.101 0.000 1.255 223 R HN 0.135 nan 8.270 nan 0.000 0.571 224 K N 2.453 122.776 120.400 -0.128 0.000 2.171 224 K HA 0.138 4.458 4.320 -0.000 0.000 0.274 224 K C -0.799 175.727 176.600 -0.123 0.000 1.110 224 K CA -0.182 56.046 56.287 -0.098 0.000 0.952 224 K CB 0.442 32.905 32.500 -0.062 0.000 1.309 224 K HN 0.090 nan 8.250 nan 0.000 0.414 225 V N -0.087 119.729 119.914 -0.164 0.000 3.181 225 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 225 V C 0.299 176.330 176.094 -0.104 0.000 1.214 225 V CA -0.013 62.176 62.300 -0.184 0.000 1.053 225 V CB 1.066 32.645 31.823 -0.406 0.000 1.069 225 V HN 0.849 nan 8.190 nan 0.000 0.441 226 G N 1.428 110.228 108.800 0.001 0.000 2.496 226 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.243 226 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.243 226 G C -0.768 174.210 174.900 0.131 0.000 1.176 226 G CA 0.311 45.531 45.100 0.201 0.000 0.940 226 G HN 1.162 nan 8.290 nan 0.000 0.573 227 D N 1.703 122.185 120.400 0.137 0.000 2.422 227 D HA 0.449 5.089 4.640 -0.000 0.000 0.227 227 D C 0.717 177.053 176.300 0.061 0.000 1.190 227 D CA 0.024 54.077 54.000 0.087 0.000 0.905 227 D CB 0.350 41.198 40.800 0.081 0.000 1.034 227 D HN 0.527 nan 8.370 nan 0.000 0.507 228 I N 1.468 122.064 120.570 0.044 0.000 2.587 228 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 228 I C 1.275 177.407 176.117 0.025 0.000 1.134 228 I CA -0.219 61.097 61.300 0.027 0.000 1.410 228 I CB 0.474 38.484 38.000 0.017 0.000 1.392 228 I HN 0.435 nan 8.210 nan 0.000 0.545 229 A N 4.589 127.422 122.820 0.022 0.000 2.744 229 A HA -0.218 4.102 4.320 -0.000 0.000 0.300 229 A C 0.927 178.524 177.584 0.022 0.000 1.512 229 A CA 0.850 52.898 52.037 0.019 0.000 0.851 229 A CB -2.179 16.829 19.000 0.014 0.000 0.987 229 A HN 0.968 nan 8.150 nan 0.000 0.507 230 S N -0.756 114.960 115.700 0.027 0.000 2.596 230 S HA 0.217 4.687 4.470 -0.000 0.000 0.298 230 S C 0.891 175.504 174.600 0.022 0.000 1.255 230 S CA 0.424 58.640 58.200 0.028 0.000 1.083 230 S CB 0.737 63.958 63.200 0.034 0.000 0.837 230 S HN 0.526 nan 8.310 nan 0.000 0.499 231 K N 2.574 122.985 120.400 0.019 0.000 2.366 231 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 231 K C 0.822 177.431 176.600 0.016 0.000 1.044 231 K CA 0.660 56.956 56.287 0.016 0.000 0.973 231 K CB -0.137 32.371 32.500 0.014 0.000 0.767 231 K HN 0.909 nan 8.250 nan 0.000 0.475 232 R N -0.976 119.535 120.500 0.018 0.000 2.774 232 R HA 0.217 4.557 4.340 -0.000 0.000 0.279 232 R C -1.280 175.032 176.300 0.021 0.000 1.022 232 R CA -0.885 55.225 56.100 0.018 0.000 0.855 232 R CB 0.716 31.025 30.300 0.015 0.000 1.279 232 R HN -0.039 nan 8.270 nan 0.000 0.485 233 T N -2.189 112.377 114.554 0.020 0.000 2.841 233 T HA 0.825 5.175 4.350 -0.000 0.000 0.296 233 T C 0.580 175.292 174.700 0.019 0.000 1.166 233 T CA -0.216 61.897 62.100 0.022 0.000 1.007 233 T CB 1.491 70.373 68.868 0.025 0.000 1.253 233 T HN 1.707 nan 8.240 nan 0.000 0.511 234 G N 1.006 109.818 108.800 0.020 0.000 2.632 234 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.224 234 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.224 234 G C 0.061 174.971 174.900 0.016 0.000 1.341 234 G CA 0.097 45.207 45.100 0.017 0.000 0.880 234 G HN 0.965 nan 8.290 nan 0.000 0.566 235 R N -0.121 120.387 120.500 0.014 0.000 2.517 235 R HA 0.354 4.694 4.340 -0.000 0.000 0.265 235 R C 1.328 177.635 176.300 0.011 0.000 0.921 235 R CA 0.288 56.396 56.100 0.013 0.000 1.054 235 R CB 0.936 31.245 30.300 0.014 0.000 1.340 235 R HN 0.918 nan 8.270 nan 0.000 0.551 236 G N 0.829 109.635 108.800 0.010 0.000 2.503 236 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 236 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 236 G C 0.360 175.265 174.900 0.008 0.000 1.214 236 G CA 0.537 45.642 45.100 0.009 0.000 0.839 236 G HN 0.314 nan 8.290 nan 0.000 0.559 237 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