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 1kc8_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG 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 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N -0.111 120.382 120.500 -0.011 0.000 2.758 2 R HA 0.594 4.934 4.340 -0.000 0.000 0.265 2 R C 0.063 176.351 176.300 -0.020 0.000 1.016 2 R CA -0.962 55.132 56.100 -0.010 0.000 1.040 2 R CB 0.975 31.276 30.300 0.001 0.000 1.152 2 R HN 0.348 nan 8.270 nan 0.000 0.503 3 R N 1.954 122.442 120.500 -0.021 0.000 2.590 3 R HA 0.106 4.446 4.340 -0.000 0.000 0.274 3 R C 0.614 176.897 176.300 -0.028 0.000 1.061 3 R CA -0.032 56.047 56.100 -0.035 0.000 1.081 3 R CB -0.198 30.079 30.300 -0.038 0.000 0.984 3 R HN 0.606 nan 8.270 nan 0.000 0.448 4 I N -1.081 119.462 120.570 -0.045 0.000 3.079 4 I HA 0.003 4.173 4.170 -0.000 0.000 0.295 4 I C 1.688 177.798 176.117 -0.012 0.000 1.094 4 I CA -0.559 60.729 61.300 -0.021 0.000 1.295 4 I CB 0.558 38.516 38.000 -0.070 0.000 1.443 4 I HN 0.580 nan 8.210 nan 0.000 0.607 5 Q N 2.331 122.151 119.800 0.033 0.000 2.096 5 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 5 Q C 1.900 177.865 176.000 -0.057 0.000 0.982 5 Q CA 2.273 58.095 55.803 0.032 0.000 0.850 5 Q CB -0.508 28.287 28.738 0.095 0.000 0.901 5 Q HN 1.043 nan 8.270 nan 0.000 0.422 6 G N -0.121 108.650 108.800 -0.048 0.000 2.501 6 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 6 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 6 G C 1.075 175.885 174.900 -0.149 0.000 1.114 6 G CA 0.679 45.724 45.100 -0.092 0.000 0.757 6 G HN 0.447 nan 8.290 nan 0.000 0.559 7 Q N -0.885 118.830 119.800 -0.141 0.000 2.297 7 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 7 Q C 2.748 178.626 176.000 -0.203 0.000 0.931 7 Q CA 0.084 55.802 55.803 -0.143 0.000 0.885 7 Q CB 0.108 28.787 28.738 -0.098 0.000 0.991 7 Q HN 0.166 nan 8.270 nan 0.000 0.498 8 R N 0.877 121.229 120.500 -0.247 0.000 2.081 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 8 R C 2.015 177.878 176.300 -0.730 0.000 1.131 8 R CA 1.280 57.185 56.100 -0.324 0.000 0.960 8 R CB -0.234 29.963 30.300 -0.171 0.000 0.856 8 R HN 0.142 nan 8.270 nan 0.000 0.436 9 R N -0.888 118.992 120.500 -1.033 0.000 2.115 9 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 9 R C 2.266 178.277 176.300 -0.482 0.000 1.133 9 R CA 1.771 57.207 56.100 -1.107 0.000 0.935 9 R CB -1.006 28.968 30.300 -0.544 0.000 0.853 9 R HN 0.441 nan 8.270 nan 0.000 0.433 10 G N 0.942 109.571 108.800 -0.286 0.000 2.507 10 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.221 10 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.221 10 G C 1.291 176.127 174.900 -0.107 0.000 1.119 10 G CA 0.855 45.865 45.100 -0.150 0.000 0.751 10 G HN 0.350 nan 8.290 nan 0.000 0.574 11 R N 0.045 120.470 120.500 -0.125 0.000 2.193 11 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 11 R C 1.907 178.201 176.300 -0.010 0.000 1.110 11 R CA 0.513 56.579 56.100 -0.056 0.000 0.988 11 R CB -0.324 29.950 30.300 -0.044 0.000 0.871 11 R HN 0.437 nan 8.270 nan 0.000 0.458 12 G N 1.897 110.697 108.800 -0.000 0.000 2.221 12 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 12 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 12 G C 0.339 175.307 174.900 0.114 0.000 1.041 12 G CA 0.532 45.672 45.100 0.066 0.000 0.807 12 G HN 0.483 nan 8.290 nan 0.000 0.502 13 T N -2.799 111.868 114.554 0.187 0.000 2.698 13 T HA 0.574 4.924 4.350 -0.000 0.000 0.295 13 T C 1.722 176.507 174.700 0.141 0.000 1.007 13 T CA 0.774 62.971 62.100 0.162 0.000 0.980 13 T CB 1.365 70.346 68.868 0.189 0.000 1.036 13 T HN 0.857 nan 8.240 nan 0.000 0.526 14 S N 0.359 116.097 115.700 0.063 0.000 2.369 14 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 14 S C 2.133 176.715 174.600 -0.029 0.000 1.043 14 S CA 2.329 60.538 58.200 0.014 0.000 1.074 14 S CB -1.587 61.606 63.200 -0.011 0.000 0.962 14 S HN 0.847 nan 8.310 nan 0.000 0.433 15 T N 0.782 115.268 114.554 -0.115 0.000 2.760 15 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 15 T C 1.120 175.529 174.700 -0.484 0.000 1.047 15 T CA 1.895 63.783 62.100 -0.353 0.000 1.139 15 T CB -0.484 68.035 68.868 -0.581 0.000 0.855 15 T HN 0.556 nan 8.240 nan 0.000 0.471 16 F N 0.035 119.993 119.950 0.014 0.000 2.721 16 F HA 0.340 4.867 4.527 -0.000 0.000 0.301 16 F C 1.470 177.279 175.800 0.016 0.000 1.096 16 F CA -0.519 57.491 58.000 0.017 0.000 1.308 16 F CB 0.069 39.078 39.000 0.015 0.000 1.086 16 F HN -0.191 nan 8.300 nan 0.000 0.587 17 R N 0.742 121.323 120.500 0.135 0.000 2.649 17 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 17 R C 0.004 176.328 176.300 0.039 0.000 1.105 17 R CA -0.224 55.926 56.100 0.082 0.000 1.193 17 R CB 0.455 30.786 30.300 0.052 0.000 1.120 17 R HN 0.081 nan 8.270 nan 0.000 0.561 18 A N 2.237 125.065 122.820 0.013 0.000 2.301 18 A HA 0.333 4.653 4.320 -0.000 0.000 0.312 18 A C -2.000 175.464 177.584 -0.201 0.000 1.182 18 A CA -1.635 50.373 52.037 -0.048 0.000 0.826 18 A CB 0.506 19.526 19.000 0.034 0.000 1.134 18 A HN 0.521 nan 8.150 nan 0.000 0.501 19 P HA 0.030 nan 4.420 nan 0.000 0.237 19 P C 0.718 177.575 177.300 -0.739 0.000 1.701 19 P CA 0.222 63.106 63.100 -0.360 0.000 0.955 19 P CB -0.240 31.265 31.700 -0.326 0.000 1.937 20 S N 1.614 116.970 115.700 -0.573 0.000 2.393 20 S HA -0.242 4.228 4.470 -0.000 0.000 0.234 20 S C 1.817 176.257 174.600 -0.265 0.000 1.064 20 S CA 1.984 59.892 58.200 -0.488 0.000 1.088 20 S CB -1.239 61.898 63.200 -0.104 0.000 0.939 20 S HN 0.643 nan 8.310 nan 0.000 0.448 21 H N 0.634 119.594 119.070 -0.184 0.000 2.518 21 H HA 0.069 4.625 4.556 -0.000 0.000 0.292 21 H C 1.774 177.070 175.328 -0.053 0.000 1.068 21 H CA 1.244 57.243 56.048 -0.082 0.000 1.275 21 H CB -0.368 29.356 29.762 -0.063 0.000 1.375 21 H HN 0.341 nan 8.280 nan 0.000 0.563 22 R N -0.378 119.782 120.500 -0.566 0.000 2.312 22 R HA 0.156 4.496 4.340 -0.000 0.000 0.205 22 R C -0.119 176.192 176.300 0.017 0.000 0.904 22 R CA -0.226 55.678 56.100 -0.326 0.000 1.052 22 R CB 0.364 30.389 30.300 -0.459 0.000 1.014 22 R HN 0.301 nan 8.270 nan 0.000 0.503 23 Y N 0.448 120.688 120.300 -0.099 0.000 2.326 23 Y HA 0.014 4.564 4.550 -0.000 0.000 0.333 23 Y C 1.413 177.293 175.900 -0.034 0.000 1.240 23 Y CA -0.550 57.516 58.100 -0.057 0.000 1.365 23 Y CB 1.177 39.610 38.460 -0.044 0.000 1.289 23 Y HN -0.127 nan 8.280 nan 0.000 0.548 24 K N 1.912 122.373 120.400 0.102 0.000 2.056 24 K HA 0.250 4.570 4.320 -0.000 0.000 0.205 24 K C -0.068 176.551 176.600 0.032 0.000 1.035 24 K CA 0.727 57.041 56.287 0.046 0.000 0.955 24 K CB 0.172 32.678 32.500 0.009 0.000 0.769 24 K HN 0.616 nan 8.250 nan 0.000 0.447 25 A N 0.933 123.753 122.820 -0.001 0.000 2.587 25 A HA 0.231 4.551 4.320 -0.000 0.000 0.293 25 A C -1.779 175.789 177.584 -0.027 0.000 1.087 25 A CA -0.710 51.326 52.037 -0.003 0.000 0.692 25 A CB 1.490 20.488 19.000 -0.004 0.000 1.291 25 A HN 0.171 nan 8.150 nan 0.000 0.407 26 D N 2.341 122.731 120.400 -0.017 0.000 2.468 26 D HA 0.299 4.939 4.640 -0.000 0.000 0.218 26 D C -0.477 175.793 176.300 -0.050 0.000 1.155 26 D CA -0.044 53.936 54.000 -0.033 0.000 0.924 26 D CB 0.076 40.866 40.800 -0.017 0.000 1.029 26 D HN 0.460 nan 8.370 nan 0.000 0.515 27 L N 3.596 124.777 121.223 -0.070 0.000 2.597 27 L HA 0.127 4.467 4.340 -0.000 0.000 0.271 27 L C 0.791 177.589 176.870 -0.119 0.000 1.157 27 L CA 0.583 55.376 54.840 -0.079 0.000 0.928 27 L CB 0.108 42.114 42.059 -0.089 0.000 1.216 27 L HN 0.232 nan 8.230 nan 0.000 0.481 28 E N 1.693 121.828 120.200 -0.109 0.000 2.331 28 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 28 E C -1.029 175.513 176.600 -0.096 0.000 0.895 28 E CA -1.036 55.270 56.400 -0.156 0.000 0.753 28 E CB 1.797 31.439 29.700 -0.097 0.000 1.216 28 E HN 0.419 nan 8.360 nan 0.000 0.434 29 H N 1.688 120.739 119.070 -0.031 0.000 2.897 29 H HA 0.094 4.650 4.556 -0.000 0.000 0.347 29 H C 0.389 175.677 175.328 -0.066 0.000 1.068 29 H CA 0.517 56.546 56.048 -0.032 0.000 1.426 29 H CB 0.461 30.207 29.762 -0.027 0.000 1.410 29 H HN 0.221 nan 8.280 nan 0.000 0.597 30 R N 1.874 122.391 120.500 0.029 0.000 2.738 30 R HA 0.099 4.439 4.340 -0.000 0.000 0.268 30 R C 0.165 176.414 176.300 -0.084 0.000 1.062 30 R CA -0.160 55.869 56.100 -0.118 0.000 1.158 30 R CB 0.671 30.756 30.300 -0.357 0.000 1.046 30 R HN 0.516 nan 8.270 nan 0.000 0.493 31 K N 1.314 121.654 120.400 -0.100 0.000 2.201 31 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 31 K C -0.916 175.632 176.600 -0.087 0.000 1.027 31 K CA -0.458 55.787 56.287 -0.069 0.000 0.909 31 K CB 1.691 34.158 32.500 -0.054 0.000 1.062 31 K HN 0.174 nan 8.250 nan 0.000 0.465 32 V N 3.477 123.353 119.914 -0.064 0.000 2.487 32 V HA 0.052 4.172 4.120 -0.000 0.000 0.298 32 V C 0.500 176.572 176.094 -0.036 0.000 1.028 32 V CA -0.705 61.561 62.300 -0.057 0.000 0.860 32 V CB 1.530 33.323 31.823 -0.050 0.000 0.991 32 V HN 0.760 nan 8.190 nan 0.000 0.427 33 E N 2.040 122.222 120.200 -0.031 0.000 2.049 33 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 33 E C 0.651 177.241 176.600 -0.016 0.000 1.007 33 E CA 1.771 58.158 56.400 -0.021 0.000 0.809 33 E CB 0.108 29.798 29.700 -0.016 0.000 0.749 33 E HN 0.790 nan 8.360 nan 0.000 0.450 34 D N -4.991 115.400 120.400 -0.015 0.000 3.122 34 D HA 0.155 4.795 4.640 -0.000 0.000 0.304 34 D C 0.422 176.718 176.300 -0.006 0.000 1.162 34 D CA 0.569 54.563 54.000 -0.010 0.000 0.715 34 D CB 0.071 40.866 40.800 -0.007 0.000 1.299 34 D HN 0.276 nan 8.370 nan 0.000 0.465 35 G N 1.246 110.045 108.800 -0.003 0.000 2.383 35 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.229 35 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.229 35 G C 0.658 175.560 174.900 0.004 0.000 1.089 35 G CA 1.366 46.467 45.100 0.001 0.000 0.640 35 G HN 1.535 nan 8.290 nan 0.000 0.510 36 D N -1.982 118.419 120.400 0.003 0.000 2.384 36 D HA -0.278 4.362 4.640 -0.000 0.000 0.170 36 D C 2.212 178.524 176.300 0.020 0.000 1.010 36 D CA 3.071 57.076 54.000 0.008 0.000 1.035 36 D CB -1.722 39.082 40.800 0.007 0.000 1.093 36 D HN 1.927 nan 8.370 nan 0.000 0.476 37 V N -0.706 119.220 119.914 0.019 0.000 2.353 37 V HA -0.241 3.879 4.120 -0.000 0.000 0.260 37 V C 1.683 177.806 176.094 0.049 0.000 1.091 37 V CA 1.595 63.912 62.300 0.028 0.000 1.088 37 V CB -1.050 30.786 31.823 0.023 0.000 0.672 37 V HN 0.452 nan 8.190 nan 0.000 0.455 38 I N 2.284 122.887 120.570 0.054 0.000 2.943 38 I HA 0.321 4.491 4.170 -0.000 0.000 0.296 38 I C 0.529 176.753 176.117 0.178 0.000 1.220 38 I CA 1.392 62.755 61.300 0.106 0.000 1.409 38 I CB -1.114 36.912 38.000 0.042 0.000 1.374 38 I HN 0.661 nan 8.210 nan 0.000 0.545 39 A N 5.129 128.083 122.820 0.223 0.000 2.566 39 A HA 0.976 5.296 4.320 -0.000 0.000 0.292 39 A C -0.156 177.483 177.584 0.092 0.000 1.112 39 A CA 0.023 52.156 52.037 0.160 0.000 0.707 39 A CB 2.044 21.081 19.000 0.061 0.000 1.302 39 A HN 0.803 nan 8.150 nan 0.000 0.409 40 G N -1.086 107.604 108.800 -0.182 0.000 2.645 40 G HA2 0.625 4.585 3.960 -0.000 0.000 0.292 40 G HA3 0.625 4.585 3.960 -0.000 0.000 0.292 40 G C -1.269 173.436 174.900 -0.326 0.000 1.415 40 G CA -0.207 44.629 45.100 -0.440 0.000 0.785 40 G HN 0.886 nan 8.290 nan 0.000 0.483 41 T N 0.228 114.606 114.554 -0.294 0.000 2.841 41 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 41 T C -0.091 174.505 174.700 -0.174 0.000 1.000 41 T CA -0.345 61.646 62.100 -0.182 0.000 0.977 41 T CB 1.846 70.648 68.868 -0.110 0.000 0.979 41 T HN 0.468 nan 8.240 nan 0.000 0.446 42 V N 4.205 124.043 119.914 -0.126 0.000 2.425 42 V HA 0.029 4.149 4.120 -0.000 0.000 0.276 42 V C 1.270 177.324 176.094 -0.067 0.000 1.017 42 V CA 0.271 62.515 62.300 -0.094 0.000 1.062 42 V CB 0.477 32.262 31.823 -0.063 0.000 0.997 42 V HN 0.853 nan 8.190 nan 0.000 0.476 43 V N 3.330 123.208 119.914 -0.061 0.000 3.174 43 V HA 0.153 4.273 4.120 -0.000 0.000 0.254 43 V C 0.473 176.552 176.094 -0.025 0.000 1.120 43 V CA 1.189 63.465 62.300 -0.040 0.000 1.114 43 V CB -0.021 31.781 31.823 -0.035 0.000 0.756 43 V HN 1.040 nan 8.190 nan 0.000 0.467 44 D N -1.961 118.425 120.400 -0.022 0.000 2.798 44 D HA 0.283 4.923 4.640 -0.000 0.000 0.265 44 D C -1.927 174.368 176.300 -0.008 0.000 1.223 44 D CA -0.467 53.526 54.000 -0.012 0.000 0.743 44 D CB 1.306 42.103 40.800 -0.005 0.000 1.276 44 D HN -0.179 nan 8.370 nan 0.000 0.421 45 I N 2.214 122.783 120.570 -0.001 0.000 2.410 45 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 45 I C 0.180 176.306 176.117 0.015 0.000 1.009 45 I CA -0.440 60.862 61.300 0.004 0.000 1.111 45 I CB 1.053 39.055 38.000 0.003 0.000 1.262 45 I HN 0.377 nan 8.210 nan 0.000 0.443 46 E N 3.413 123.624 120.200 0.018 0.000 2.316 46 E HA 0.405 4.755 4.350 -0.000 0.000 0.258 46 E C -1.068 175.566 176.600 0.057 0.000 0.952 46 E CA -0.933 55.490 56.400 0.039 0.000 0.818 46 E CB 2.046 31.764 29.700 0.029 0.000 1.260 46 E HN 0.497 nan 8.360 nan 0.000 0.416 47 H N 0.446 119.506 119.070 -0.016 0.000 2.502 47 H HA 0.157 4.713 4.556 -0.000 0.000 0.327 47 H C -1.202 174.108 175.328 -0.028 0.000 1.099 47 H CA -0.354 55.681 56.048 -0.021 0.000 1.323 47 H CB 0.952 30.703 29.762 -0.017 0.000 1.450 47 H HN 0.222 nan 8.280 nan 0.000 0.502 48 D N 5.416 125.486 120.400 -0.551 0.000 2.373 48 D HA 0.195 4.835 4.640 -0.000 0.000 0.227 48 D C -1.897 174.040 176.300 -0.605 0.000 1.091 48 D CA -2.619 51.130 54.000 -0.419 0.000 0.840 48 D CB 1.743 42.370 40.800 -0.288 0.000 1.060 48 D HN 0.432 nan 8.370 nan 0.000 0.502 49 P HA -0.034 nan 4.420 nan 0.000 0.222 49 P C 0.643 177.818 177.300 -0.208 0.000 1.147 49 P CA 0.735 63.762 63.100 -0.121 0.000 0.790 49 P CB 0.388 32.145 31.700 0.095 0.000 0.780 50 A N -0.619 121.888 122.820 -0.522 0.000 2.132 50 A HA 0.052 4.372 4.320 -0.000 0.000 0.213 50 A C 1.837 179.199 177.584 -0.369 0.000 1.154 50 A CA 0.627 52.202 52.037 -0.771 0.000 0.753 50 A CB -0.257 17.943 19.000 -1.333 0.000 0.826 50 A HN 0.096 nan 8.150 nan 0.000 0.469 51 R N -1.380 118.941 120.500 -0.298 0.000 2.531 51 R HA 0.242 4.582 4.340 -0.000 0.000 0.316 51 R C 0.201 176.412 176.300 -0.147 0.000 0.955 51 R CA 0.530 56.514 56.100 -0.192 0.000 1.120 51 R CB 0.327 30.521 30.300 -0.177 0.000 1.361 51 R HN 0.240 nan 8.270 nan 0.000 0.534 52 S N 0.404 115.992 115.700 -0.188 0.000 3.419 52 S HA -0.229 4.241 4.470 -0.000 0.000 0.350 52 S C -0.029 174.529 174.600 -0.071 0.000 1.128 52 S CA 0.985 59.140 58.200 -0.076 0.000 0.999 52 S CB -0.985 62.237 63.200 0.037 0.000 0.923 52 S HN 0.645 nan 8.310 nan 0.000 0.522 53 A N 0.722 123.445 122.820 -0.163 0.000 2.469 53 A HA 0.866 5.186 4.320 -0.000 0.000 0.299 53 A C -2.772 174.747 177.584 -0.108 0.000 1.098 53 A CA -1.849 50.137 52.037 -0.085 0.000 0.737 53 A CB 1.360 20.317 19.000 -0.070 0.000 1.312 53 A HN 0.127 nan 8.150 nan 0.000 0.414 54 P HA 0.393 nan 4.420 nan 0.000 0.274 54 P C -0.790 176.485 177.300 -0.042 0.000 1.231 54 P CA 0.005 63.091 63.100 -0.024 0.000 0.790 54 P CB 1.416 33.118 31.700 0.003 0.000 0.951 55 V N 1.394 121.288 119.914 -0.034 0.000 2.925 55 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 55 V C -0.661 175.426 176.094 -0.011 0.000 1.104 55 V CA -0.915 61.366 62.300 -0.031 0.000 0.954 55 V CB 2.211 34.004 31.823 -0.051 0.000 1.022 55 V HN 0.785 nan 8.190 nan 0.000 0.427 56 A N 4.069 126.886 122.820 -0.004 0.000 2.292 56 A HA 0.895 5.215 4.320 -0.000 0.000 0.319 56 A C 0.085 177.670 177.584 0.003 0.000 1.206 56 A CA 0.007 52.042 52.037 -0.002 0.000 0.835 56 A CB 1.151 20.149 19.000 -0.004 0.000 1.164 56 A HN 1.545 nan 8.150 nan 0.000 0.505 57 A N 2.378 125.195 122.820 -0.004 0.000 2.320 57 A HA 0.598 4.918 4.320 -0.000 0.000 0.287 57 A C -0.283 177.282 177.584 -0.031 0.000 1.181 57 A CA -0.225 51.812 52.037 -0.001 0.000 0.831 57 A CB 0.176 19.176 19.000 -0.000 0.000 1.102 57 A HN 1.041 nan 8.150 nan 0.000 0.513 58 V N 2.690 122.583 119.914 -0.034 0.000 2.735 58 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 58 V C -0.140 175.859 176.094 -0.158 0.000 1.061 58 V CA -0.666 61.539 62.300 -0.159 0.000 0.913 58 V CB 2.020 33.660 31.823 -0.305 0.000 1.005 58 V HN 0.961 nan 8.190 nan 0.000 0.428 59 E N 2.790 122.850 120.200 -0.234 0.000 2.092 59 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 59 E C -1.405 175.053 176.600 -0.236 0.000 0.919 59 E CA -0.315 56.008 56.400 -0.128 0.000 0.760 59 E CB 1.355 31.012 29.700 -0.070 0.000 1.106 59 E HN 0.478 nan 8.360 nan 0.000 0.408 60 F N 1.356 121.309 119.950 0.006 0.000 2.370 60 F HA 0.120 4.647 4.527 -0.000 0.000 0.324 60 F C 1.876 177.678 175.800 0.004 0.000 1.116 60 F CA -0.185 57.818 58.000 0.005 0.000 1.123 60 F CB 0.787 39.791 39.000 0.006 0.000 1.238 60 F HN 0.528 nan 8.300 nan 0.000 0.536 61 E N 0.566 120.875 120.200 0.183 0.000 2.065 61 E HA -0.252 4.098 4.350 -0.000 0.000 0.201 61 E C 1.080 177.738 176.600 0.096 0.000 1.016 61 E CA 1.703 58.165 56.400 0.103 0.000 0.818 61 E CB -0.267 29.487 29.700 0.091 0.000 0.749 61 E HN 0.621 nan 8.360 nan 0.000 0.453 62 D N -0.465 120.002 120.400 0.112 0.000 2.490 62 D HA -0.031 4.609 4.640 -0.000 0.000 0.255 62 D C 1.139 177.482 176.300 0.071 0.000 1.248 62 D CA 0.831 54.874 54.000 0.071 0.000 0.887 62 D CB -0.061 40.767 40.800 0.047 0.000 0.978 62 D HN 0.376 nan 8.370 nan 0.000 0.491 63 G N 0.378 109.229 108.800 0.085 0.000 2.304 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 63 G C 0.054 175.009 174.900 0.092 0.000 1.014 63 G CA 0.201 45.344 45.100 0.072 0.000 0.619 63 G HN 0.485 nan 8.290 nan 0.000 0.525 64 D N 0.854 121.328 120.400 0.123 0.000 2.458 64 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 64 D C 0.688 177.119 176.300 0.217 0.000 1.146 64 D CA 0.457 54.538 54.000 0.135 0.000 0.877 64 D CB 0.942 41.791 40.800 0.082 0.000 1.176 64 D HN 0.369 nan 8.370 nan 0.000 0.461 65 R N 2.789 123.377 120.500 0.147 0.000 2.337 65 R HA 0.365 4.705 4.340 -0.000 0.000 0.319 65 R C -1.039 175.339 176.300 0.130 0.000 0.954 65 R CA -0.490 55.691 56.100 0.135 0.000 0.840 65 R CB 0.578 30.921 30.300 0.072 0.000 1.164 65 R HN 0.346 nan 8.270 nan 0.000 0.472 66 R N 3.569 124.178 120.500 0.181 0.000 2.725 66 R HA 0.472 4.812 4.340 -0.000 0.000 0.277 66 R C -0.678 175.697 176.300 0.125 0.000 0.987 66 R CA -0.967 55.218 56.100 0.142 0.000 0.901 66 R CB 1.926 32.317 30.300 0.151 0.000 1.207 66 R HN 0.357 nan 8.270 nan 0.000 0.463 67 L N 2.350 123.617 121.223 0.074 0.000 2.436 67 L HA 0.464 4.804 4.340 -0.000 0.000 0.265 67 L C -0.103 176.803 176.870 0.061 0.000 1.168 67 L CA -0.234 54.635 54.840 0.049 0.000 0.815 67 L CB 0.701 42.771 42.059 0.018 0.000 1.109 67 L HN 0.469 nan 8.230 nan 0.000 0.462 68 I N 2.322 122.922 120.570 0.049 0.000 2.686 68 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 68 I C -0.685 175.447 176.117 0.025 0.000 1.114 68 I CA -0.967 60.368 61.300 0.060 0.000 1.038 68 I CB 2.475 40.540 38.000 0.108 0.000 1.238 68 I HN 0.301 nan 8.210 nan 0.000 0.420 69 L N 6.897 128.128 121.223 0.013 0.000 2.678 69 L HA 0.221 4.561 4.340 -0.000 0.000 0.276 69 L C 0.265 177.147 176.870 0.019 0.000 1.142 69 L CA 0.138 54.975 54.840 -0.006 0.000 0.961 69 L CB -0.414 41.629 42.059 -0.026 0.000 1.291 69 L HN 0.585 nan 8.230 nan 0.000 0.476 70 A N 8.180 131.003 122.820 0.006 0.000 2.404 70 A HA 0.614 4.934 4.320 -0.000 0.000 0.273 70 A C -2.254 175.337 177.584 0.011 0.000 1.144 70 A CA -1.040 51.003 52.037 0.011 0.000 0.806 70 A CB -0.453 18.547 19.000 0.001 0.000 1.080 70 A HN 0.690 nan 8.150 nan 0.000 0.509 71 P HA 0.252 nan 4.420 nan 0.000 0.278 71 P C -0.140 177.166 177.300 0.010 0.000 1.258 71 P CA -0.678 62.433 63.100 0.018 0.000 0.811 71 P CB 0.591 32.307 31.700 0.026 0.000 1.063 72 E N 0.494 120.699 120.200 0.008 0.000 2.415 72 E HA 0.253 4.603 4.350 -0.000 0.000 0.262 72 E C 0.754 177.357 176.600 0.004 0.000 1.038 72 E CA 0.614 57.017 56.400 0.005 0.000 0.921 72 E CB -0.470 29.232 29.700 0.004 0.000 0.950 72 E HN 0.732 nan 8.360 nan 0.000 0.438 73 G N 2.260 111.061 108.800 0.001 0.000 2.141 73 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 73 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 73 G C -0.130 174.769 174.900 -0.002 0.000 0.982 73 G CA 0.105 45.205 45.100 -0.000 0.000 0.662 73 G HN 0.469 nan 8.290 nan 0.000 0.527 74 V N 0.697 120.610 119.914 -0.002 0.000 2.439 74 V HA 0.778 4.898 4.120 -0.000 0.000 0.282 74 V C 0.990 177.079 176.094 -0.009 0.000 1.039 74 V CA 0.328 62.625 62.300 -0.006 0.000 0.913 74 V CB 1.394 33.215 31.823 -0.004 0.000 0.983 74 V HN 0.763 nan 8.190 nan 0.000 0.460 75 G N 2.885 111.677 108.800 -0.013 0.000 2.788 75 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 75 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 75 G C -0.797 174.091 174.900 -0.020 0.000 1.305 75 G CA -0.765 44.327 45.100 -0.014 0.000 1.005 75 G HN 0.518 nan 8.290 nan 0.000 0.496 76 V N 0.644 120.547 119.914 -0.019 0.000 2.655 76 V HA 0.452 4.572 4.120 -0.000 0.000 0.300 76 V C 1.594 177.673 176.094 -0.026 0.000 1.044 76 V CA 1.789 64.075 62.300 -0.023 0.000 1.095 76 V CB 0.371 32.183 31.823 -0.018 0.000 0.952 76 V HN 1.913 nan 8.190 nan 0.000 0.485 77 G N 3.863 112.643 108.800 -0.033 0.000 2.349 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 77 G C -0.047 174.830 174.900 -0.038 0.000 1.044 77 G CA -0.020 45.060 45.100 -0.033 0.000 0.633 77 G HN 0.711 nan 8.290 nan 0.000 0.506 78 D N 1.447 121.825 120.400 -0.037 0.000 2.474 78 D HA 0.416 5.056 4.640 -0.000 0.000 0.232 78 D C 0.482 176.750 176.300 -0.054 0.000 1.177 78 D CA 0.789 54.767 54.000 -0.037 0.000 0.876 78 D CB 0.598 41.380 40.800 -0.031 0.000 1.208 78 D HN 0.549 nan 8.370 nan 0.000 0.464 79 E N 1.322 121.494 120.200 -0.047 0.000 2.165 79 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 79 E C -1.055 175.516 176.600 -0.048 0.000 0.889 79 E CA -0.617 55.748 56.400 -0.059 0.000 0.756 79 E CB 0.634 30.309 29.700 -0.042 0.000 1.131 79 E HN 0.323 nan 8.360 nan 0.000 0.411 80 L N 3.139 124.320 121.223 -0.070 0.000 2.334 80 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 80 L C -0.091 176.788 176.870 0.014 0.000 1.020 80 L CA -0.838 53.986 54.840 -0.027 0.000 0.812 80 L CB 1.705 43.745 42.059 -0.031 0.000 1.264 80 L HN 0.534 nan 8.230 nan 0.000 0.439 81 Q N 1.189 121.020 119.800 0.051 0.000 2.397 81 Q HA 0.672 5.012 4.340 -0.000 0.000 0.275 81 Q C -1.556 174.498 176.000 0.091 0.000 1.090 81 Q CA -0.833 55.019 55.803 0.082 0.000 0.809 81 Q CB 3.405 32.171 28.738 0.047 0.000 1.362 81 Q HN 0.306 nan 8.270 nan 0.000 0.431 82 V N 0.883 120.861 119.914 0.107 0.000 2.482 82 V HA 0.920 5.040 4.120 -0.000 0.000 0.295 82 V C -0.061 176.043 176.094 0.017 0.000 1.026 82 V CA -0.342 61.988 62.300 0.051 0.000 0.856 82 V CB 1.414 33.273 31.823 0.060 0.000 1.001 82 V HN 0.954 nan 8.190 nan 0.000 0.424 83 G N 2.500 111.296 108.800 -0.006 0.000 2.328 83 G HA2 0.321 4.281 3.960 -0.000 0.000 0.299 83 G HA3 0.321 4.281 3.960 -0.000 0.000 0.299 83 G C -0.026 174.869 174.900 -0.009 0.000 1.435 83 G CA -0.012 45.083 45.100 -0.009 0.000 0.865 83 G HN 0.392 nan 8.290 nan 0.000 0.601 84 V N 0.130 120.040 119.914 -0.007 0.000 2.469 84 V HA -0.061 4.059 4.120 -0.000 0.000 0.251 84 V C 1.574 177.670 176.094 0.004 0.000 1.064 84 V CA 2.272 64.571 62.300 -0.002 0.000 1.066 84 V CB -0.248 31.575 31.823 0.001 0.000 0.667 84 V HN 0.676 nan 8.190 nan 0.000 0.461 85 D N 0.281 120.684 120.400 0.005 0.000 2.395 85 D HA 0.324 4.964 4.640 -0.000 0.000 0.226 85 D C 0.722 177.027 176.300 0.009 0.000 1.146 85 D CA 0.346 54.350 54.000 0.007 0.000 0.830 85 D CB 0.343 41.148 40.800 0.007 0.000 0.958 85 D HN 0.448 nan 8.370 nan 0.000 0.501 86 A N 0.934 123.759 122.820 0.008 0.000 2.462 86 A HA 0.067 4.387 4.320 -0.000 0.000 0.243 86 A C 0.760 178.350 177.584 0.009 0.000 1.076 86 A CA -0.171 51.873 52.037 0.012 0.000 0.773 86 A CB 0.757 19.764 19.000 0.011 0.000 1.010 86 A HN 0.155 nan 8.150 nan 0.000 0.493 87 E N 0.580 120.786 120.200 0.010 0.000 2.428 87 E HA 0.144 4.494 4.350 -0.000 0.000 0.257 87 E C -0.611 175.993 176.600 0.007 0.000 1.197 87 E CA -0.022 56.382 56.400 0.007 0.000 0.974 87 E CB 0.246 29.950 29.700 0.006 0.000 0.976 87 E HN 0.545 nan 8.360 nan 0.000 0.463 88 I N 2.555 123.128 120.570 0.006 0.000 2.448 88 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 88 I C -0.267 175.854 176.117 0.007 0.000 1.135 88 I CA -0.209 61.095 61.300 0.007 0.000 1.207 88 I CB 0.280 38.284 38.000 0.006 0.000 1.548 88 I HN 0.307 nan 8.210 nan 0.000 0.543 89 A N 5.089 127.913 122.820 0.007 0.000 2.384 89 A HA 0.864 5.184 4.320 -0.000 0.000 0.312 89 A C -2.736 174.854 177.584 0.010 0.000 1.113 89 A CA -1.817 50.224 52.037 0.007 0.000 0.779 89 A CB 1.095 20.097 19.000 0.004 0.000 1.307 89 A HN 0.140 nan 8.150 nan 0.000 0.436 90 P HA 0.323 nan 4.420 nan 0.000 0.266 90 P C 1.011 178.319 177.300 0.014 0.000 1.195 90 P CA 2.055 65.163 63.100 0.013 0.000 0.768 90 P CB 0.727 32.433 31.700 0.010 0.000 0.838 91 G N 1.323 110.136 108.800 0.022 0.000 2.234 91 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 91 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 91 G C 0.277 175.198 174.900 0.034 0.000 0.997 91 G CA -0.295 44.821 45.100 0.026 0.000 0.623 91 G HN 0.547 nan 8.290 nan 0.000 0.514 92 N N 0.766 119.481 118.700 0.026 0.000 2.509 92 N HA 0.639 5.379 4.740 -0.000 0.000 0.287 92 N C -0.409 175.105 175.510 0.006 0.000 1.121 92 N CA 0.318 53.383 53.050 0.024 0.000 0.977 92 N CB 1.370 39.867 38.487 0.017 0.000 1.167 92 N HN 0.131 nan 8.380 nan 0.000 0.476 93 T N 2.228 116.773 114.554 -0.015 0.000 2.792 93 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 93 T C -0.599 174.041 174.700 -0.100 0.000 0.990 93 T CA -0.648 61.392 62.100 -0.100 0.000 0.960 93 T CB 0.140 68.879 68.868 -0.214 0.000 0.939 93 T HN 0.380 nan 8.240 nan 0.000 0.439 94 L N 1.026 122.190 121.223 -0.099 0.000 2.671 94 L HA 0.758 5.098 4.340 -0.000 0.000 0.259 94 L C -2.999 173.837 176.870 -0.055 0.000 1.021 94 L CA -2.964 51.837 54.840 -0.064 0.000 0.871 94 L CB 1.722 43.767 42.059 -0.023 0.000 1.472 94 L HN 0.239 nan 8.230 nan 0.000 0.410 95 P HA 0.091 nan 4.420 nan 0.000 0.266 95 P C 0.953 178.252 177.300 -0.002 0.000 1.195 95 P CA -0.084 63.003 63.100 -0.021 0.000 0.768 95 P CB 1.145 32.837 31.700 -0.012 0.000 0.838 96 L N 2.278 123.491 121.223 -0.017 0.000 2.197 96 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 96 L C 2.514 179.356 176.870 -0.047 0.000 1.095 96 L CA 2.012 56.830 54.840 -0.036 0.000 0.764 96 L CB -0.865 41.146 42.059 -0.081 0.000 0.897 96 L HN 0.436 nan 8.230 nan 0.000 0.436 97 A N -0.342 122.468 122.820 -0.018 0.000 1.873 97 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 97 A C 2.056 179.819 177.584 0.299 0.000 1.186 97 A CA 1.328 53.426 52.037 0.103 0.000 0.616 97 A CB -0.271 18.764 19.000 0.057 0.000 0.823 97 A HN 0.353 nan 8.150 nan 0.000 0.442 98 E N 0.027 120.308 120.200 0.136 0.000 2.478 98 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 98 E C 0.131 176.787 176.600 0.093 0.000 1.046 98 E CA 0.161 56.617 56.400 0.093 0.000 0.870 98 E CB -0.193 29.532 29.700 0.043 0.000 0.818 98 E HN 0.466 nan 8.360 nan 0.000 0.527 99 I N 3.739 124.400 120.570 0.152 0.000 2.365 99 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 99 I C -2.124 174.070 176.117 0.128 0.000 1.004 99 I CA -2.689 58.683 61.300 0.121 0.000 1.311 99 I CB 0.746 38.813 38.000 0.111 0.000 1.401 99 I HN -0.254 nan 8.210 nan 0.000 0.491 100 P HA 0.147 nan 4.420 nan 0.000 0.276 100 P C -0.460 176.850 177.300 0.017 0.000 1.235 100 P CA -0.353 62.725 63.100 -0.037 0.000 0.772 100 P CB 0.617 32.298 31.700 -0.032 0.000 0.871 101 E N 1.338 121.529 120.200 -0.015 0.000 2.436 101 E HA 0.232 4.582 4.350 -0.000 0.000 0.262 101 E C 1.200 177.819 176.600 0.032 0.000 1.063 101 E CA 0.420 56.859 56.400 0.064 0.000 0.944 101 E CB -0.231 29.504 29.700 0.059 0.000 0.950 101 E HN 0.785 nan 8.360 nan 0.000 0.444 102 G N 0.802 109.626 108.800 0.039 0.000 2.175 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 102 G C 0.116 175.029 174.900 0.022 0.000 0.982 102 G CA 0.087 45.200 45.100 0.023 0.000 0.641 102 G HN 0.370 nan 8.290 nan 0.000 0.527 103 V N 1.667 121.599 119.914 0.031 0.000 2.481 103 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 103 V C -1.833 174.278 176.094 0.029 0.000 1.042 103 V CA -1.770 60.546 62.300 0.027 0.000 0.928 103 V CB 1.747 33.587 31.823 0.030 0.000 0.986 103 V HN 0.084 nan 8.190 nan 0.000 0.462 104 P HA 0.332 nan 4.420 nan 0.000 0.276 104 P C -0.909 176.410 177.300 0.031 0.000 1.235 104 P CA 0.107 63.222 63.100 0.024 0.000 0.772 104 P CB 0.840 32.552 31.700 0.019 0.000 0.871 105 V N 3.095 123.031 119.914 0.037 0.000 3.040 105 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 105 V C 0.087 176.216 176.094 0.058 0.000 1.115 105 V CA -0.505 61.824 62.300 0.048 0.000 0.998 105 V CB 2.218 34.072 31.823 0.052 0.000 1.042 105 V HN 0.852 nan 8.190 nan 0.000 0.433 106 C N 0.825 120.169 119.300 0.074 0.000 3.171 106 C HA 0.824 5.284 4.460 -0.000 0.000 0.308 106 C C 0.127 175.189 174.990 0.120 0.000 1.334 106 C CA -0.907 58.162 59.018 0.084 0.000 1.473 106 C CB 1.136 28.913 27.740 0.062 0.000 1.866 106 C HN 1.122 nan 8.230 nan 0.000 0.465 107 N N 0.087 118.849 118.700 0.104 0.000 2.671 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.261 107 N C -0.586 175.036 175.510 0.187 0.000 1.053 107 N CA 0.786 53.886 53.050 0.084 0.000 0.732 107 N CB -0.930 37.586 38.487 0.048 0.000 0.887 107 N HN 0.833 nan 8.380 nan 0.000 0.546 108 V N 1.163 121.187 119.914 0.183 0.000 2.546 108 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 108 V C 1.015 177.188 176.094 0.131 0.000 1.050 108 V CA -0.557 61.873 62.300 0.215 0.000 0.981 108 V CB 1.452 33.440 31.823 0.274 0.000 0.990 108 V HN 0.276 nan 8.190 nan 0.000 0.474 109 E N 1.961 122.233 120.200 0.119 0.000 2.366 109 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 109 E C 0.734 177.337 176.600 0.004 0.000 1.051 109 E CA -0.117 56.287 56.400 0.007 0.000 0.884 109 E CB 1.161 30.895 29.700 0.056 0.000 1.006 109 E HN 0.646 nan 8.360 nan 0.000 0.417 110 S N 1.322 116.933 115.700 -0.148 0.000 2.406 110 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 110 S C 0.574 175.205 174.600 0.052 0.000 1.030 110 S CA 0.728 58.916 58.200 -0.019 0.000 0.958 110 S CB 0.240 63.327 63.200 -0.187 0.000 0.811 110 S HN 0.535 nan 8.310 nan 0.000 0.489 111 S N 1.723 117.423 115.700 0.001 0.000 2.575 111 S HA 0.558 5.028 4.470 -0.000 0.000 0.278 111 S C -3.244 171.360 174.600 0.007 0.000 1.139 111 S CA -1.532 56.676 58.200 0.014 0.000 0.954 111 S CB 1.884 65.087 63.200 0.005 0.000 1.054 111 S HN 0.133 nan 8.310 nan 0.000 0.483 112 P HA 0.069 nan 4.420 nan 0.000 0.257 112 P C 1.146 178.450 177.300 0.007 0.000 1.144 112 P CA 2.046 65.152 63.100 0.011 0.000 0.761 112 P CB -0.325 31.379 31.700 0.006 0.000 0.734 113 G N 3.830 112.639 108.800 0.016 0.000 2.195 113 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 113 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 113 G C 0.558 175.460 174.900 0.002 0.000 0.984 113 G CA 0.444 45.551 45.100 0.012 0.000 0.633 113 G HN 0.589 nan 8.290 nan 0.000 0.525 114 D N 0.140 120.533 120.400 -0.010 0.000 2.378 114 D HA 0.358 4.998 4.640 -0.000 0.000 0.227 114 D C 1.964 178.231 176.300 -0.055 0.000 1.012 114 D CA 1.272 55.247 54.000 -0.041 0.000 0.905 114 D CB -0.608 40.151 40.800 -0.069 0.000 0.895 114 D HN 1.685 nan 8.370 nan 0.000 0.532 115 G N -1.112 107.679 108.800 -0.015 0.000 2.176 115 G HA2 0.044 4.004 3.960 -0.000 0.000 0.253 115 G HA3 0.044 4.004 3.960 -0.000 0.000 0.253 115 G C 0.716 175.458 174.900 -0.264 0.000 0.979 115 G CA 0.065 45.124 45.100 -0.068 0.000 0.641 115 G HN 1.432 nan 8.290 nan 0.000 0.530 116 G N -1.268 107.430 108.800 -0.170 0.000 3.355 116 G HA2 0.361 4.321 3.960 -0.000 0.000 0.686 116 G HA3 0.361 4.321 3.960 -0.000 0.000 0.686 116 G C 0.053 174.803 174.900 -0.250 0.000 1.097 116 G CA 0.553 45.513 45.100 -0.235 0.000 0.881 116 G HN 0.714 nan 8.290 nan 0.000 0.550 117 K N 1.046 121.258 120.400 -0.314 0.000 2.485 117 K HA 0.242 4.562 4.320 -0.000 0.000 0.200 117 K C 0.962 177.382 176.600 -0.300 0.000 1.344 117 K CA 0.457 56.478 56.287 -0.442 0.000 0.948 117 K CB 0.281 32.276 32.500 -0.842 0.000 1.454 117 K HN 0.473 nan 8.250 nan 0.000 0.502 118 F N 1.918 121.863 119.950 -0.008 0.000 2.382 118 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 118 F C 0.806 176.606 175.800 0.000 0.000 1.121 118 F CA -0.646 57.353 58.000 -0.002 0.000 1.183 118 F CB 0.656 39.659 39.000 0.005 0.000 1.207 118 F HN 0.128 nan 8.300 nan 0.000 0.555 119 A N 2.645 125.592 122.820 0.212 0.000 1.900 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.251 119 A C 0.683 178.308 177.584 0.069 0.000 1.334 119 A CA 0.734 52.836 52.037 0.109 0.000 0.728 119 A CB -1.067 17.991 19.000 0.096 0.000 1.197 119 A HN 0.912 nan 8.150 nan 0.000 0.278 120 R N -0.005 120.519 120.500 0.040 0.000 2.555 120 R HA 0.444 4.784 4.340 -0.000 0.000 0.312 120 R C 0.758 177.053 176.300 -0.007 0.000 0.938 120 R CA 0.355 56.459 56.100 0.006 0.000 1.112 120 R CB 0.284 30.570 30.300 -0.023 0.000 1.535 120 R HN 1.265 nan 8.270 nan 0.000 0.525 121 A N 1.643 124.465 122.820 0.003 0.000 2.313 121 A HA 0.409 4.729 4.320 -0.000 0.000 0.261 121 A C 0.283 177.864 177.584 -0.005 0.000 1.090 121 A CA -0.217 51.816 52.037 -0.006 0.000 0.807 121 A CB 0.475 19.478 19.000 0.004 0.000 1.055 121 A HN 0.173 nan 8.150 nan 0.000 0.492 122 S N 0.198 115.891 115.700 -0.012 0.000 2.784 122 S HA 0.292 4.762 4.470 -0.000 0.000 0.322 122 S C 1.513 176.111 174.600 -0.004 0.000 1.234 122 S CA 1.192 59.385 58.200 -0.011 0.000 1.064 122 S CB -0.320 62.872 63.200 -0.013 0.000 0.787 122 S HN 2.221 nan 8.310 nan 0.000 0.506 123 G N 1.592 110.390 108.800 -0.002 0.000 2.186 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.266 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.266 123 G C 0.385 175.289 174.900 0.006 0.000 0.982 123 G CA 0.569 45.669 45.100 0.001 0.000 0.670 123 G HN 1.327 nan 8.290 nan 0.000 0.533 124 V N -1.951 117.969 119.914 0.010 0.000 3.403 124 V HA 0.895 5.015 4.120 -0.000 0.000 0.305 124 V C -0.020 176.086 176.094 0.020 0.000 1.060 124 V CA -0.238 62.071 62.300 0.015 0.000 1.053 124 V CB 1.687 33.522 31.823 0.019 0.000 1.198 124 V HN 1.546 nan 8.190 nan 0.000 0.447 125 N N -0.941 117.772 118.700 0.022 0.000 3.171 125 N HA 0.662 5.402 4.740 -0.000 0.000 0.239 125 N C -0.986 174.538 175.510 0.023 0.000 1.275 125 N CA -0.098 52.969 53.050 0.027 0.000 0.920 125 N CB 1.249 39.750 38.487 0.022 0.000 1.554 125 N HN 1.200 nan 8.380 nan 0.000 0.504 126 A N 0.217 123.055 122.820 0.030 0.000 2.256 126 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 126 A C -0.715 176.879 177.584 0.016 0.000 1.103 126 A CA -0.314 51.734 52.037 0.018 0.000 0.860 126 A CB 1.142 20.160 19.000 0.030 0.000 1.182 126 A HN 0.724 nan 8.150 nan 0.000 0.501 127 Q N 0.142 119.945 119.800 0.006 0.000 2.303 127 Q HA 0.500 4.840 4.340 -0.000 0.000 0.267 127 Q C -1.721 174.287 176.000 0.013 0.000 1.011 127 Q CA -0.417 55.392 55.803 0.011 0.000 0.740 127 Q CB 1.305 30.046 28.738 0.005 0.000 1.250 127 Q HN 0.653 nan 8.270 nan 0.000 0.458 128 L N 5.697 126.937 121.223 0.027 0.000 2.369 128 L HA 0.270 4.610 4.340 -0.000 0.000 0.279 128 L C -0.596 176.303 176.870 0.049 0.000 1.108 128 L CA 0.706 55.569 54.840 0.037 0.000 0.852 128 L CB 0.105 42.204 42.059 0.066 0.000 1.169 128 L HN 0.974 nan 8.230 nan 0.000 0.452 129 L N 2.548 123.794 121.223 0.038 0.000 2.379 129 L HA 0.264 4.604 4.340 -0.000 0.000 0.190 129 L C 0.594 177.505 176.870 0.068 0.000 1.111 129 L CA 0.178 55.042 54.840 0.041 0.000 0.820 129 L CB -0.323 41.747 42.059 0.018 0.000 1.046 129 L HN 0.496 nan 8.230 nan 0.000 0.485 130 T N -1.212 113.377 114.554 0.058 0.000 2.895 130 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 130 T C -0.923 173.836 174.700 0.098 0.000 1.014 130 T CA -0.371 61.777 62.100 0.079 0.000 1.037 130 T CB 2.095 70.985 68.868 0.038 0.000 1.006 130 T HN 0.038 nan 8.240 nan 0.000 0.468 131 H N 0.428 119.499 119.070 0.001 0.000 2.915 131 H HA 0.790 5.346 4.556 -0.000 0.000 0.298 131 H C -0.225 175.104 175.328 0.002 0.000 1.516 131 H CA -0.184 55.865 56.048 0.002 0.000 1.480 131 H CB 1.315 31.078 29.762 0.002 0.000 1.847 131 H HN 0.658 nan 8.280 nan 0.000 0.806 132 D N -1.652 118.824 120.400 0.127 0.000 3.056 132 D HA -0.010 4.630 4.640 -0.000 0.000 0.303 132 D C -0.052 176.277 176.300 0.048 0.000 1.195 132 D CA -0.454 53.585 54.000 0.065 0.000 0.721 132 D CB 0.532 41.347 40.800 0.024 0.000 1.276 132 D HN 0.566 nan 8.370 nan 0.000 0.452 133 R N -0.026 120.493 120.500 0.032 0.000 2.223 133 R HA 0.223 4.563 4.340 -0.000 0.000 0.198 133 R C 1.351 177.657 176.300 0.009 0.000 0.984 133 R CA 0.464 56.578 56.100 0.025 0.000 1.018 133 R CB 0.299 30.612 30.300 0.022 0.000 0.945 133 R HN 0.287 nan 8.270 nan 0.000 0.479 134 N N -0.324 118.378 118.700 0.004 0.000 2.545 134 N HA 0.024 4.764 4.740 -0.000 0.000 0.190 134 N C -0.083 175.419 175.510 -0.013 0.000 1.043 134 N CA 0.390 53.439 53.050 -0.003 0.000 0.879 134 N CB 0.966 39.453 38.487 0.001 0.000 1.210 134 N HN -0.088 nan 8.380 nan 0.000 0.437 135 V N 0.811 120.714 119.914 -0.018 0.000 2.656 135 V HA 0.758 4.878 4.120 -0.000 0.000 0.307 135 V C -1.451 174.607 176.094 -0.060 0.000 1.051 135 V CA -0.764 61.518 62.300 -0.030 0.000 0.893 135 V CB 1.617 33.429 31.823 -0.017 0.000 0.999 135 V HN 0.192 nan 8.190 nan 0.000 0.426 136 A N 6.043 128.813 122.820 -0.083 0.000 2.273 136 A HA 0.752 5.072 4.320 -0.000 0.000 0.315 136 A C -0.792 176.745 177.584 -0.078 0.000 1.256 136 A CA -0.470 51.484 52.037 -0.139 0.000 0.851 136 A CB 1.243 20.130 19.000 -0.189 0.000 1.172 136 A HN 0.935 nan 8.150 nan 0.000 0.508 137 V N 3.883 123.763 119.914 -0.057 0.000 2.385 137 V HA 0.346 4.466 4.120 -0.000 0.000 0.269 137 V C -0.112 175.963 176.094 -0.033 0.000 1.043 137 V CA -0.196 62.082 62.300 -0.036 0.000 0.906 137 V CB 1.004 32.815 31.823 -0.019 0.000 0.995 137 V HN 0.600 nan 8.190 nan 0.000 0.467 138 V N 5.118 125.006 119.914 -0.043 0.000 2.540 138 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 138 V C 0.019 176.076 176.094 -0.061 0.000 1.035 138 V CA -1.066 61.209 62.300 -0.041 0.000 0.873 138 V CB 1.940 33.740 31.823 -0.038 0.000 0.992 138 V HN 0.823 nan 8.190 nan 0.000 0.428 139 K N 4.964 125.338 120.400 -0.043 0.000 2.267 139 K HA 0.547 4.867 4.320 -0.000 0.000 0.282 139 K C -0.690 175.875 176.600 -0.059 0.000 1.078 139 K CA -0.439 55.818 56.287 -0.050 0.000 0.903 139 K CB 0.499 32.982 32.500 -0.028 0.000 1.111 139 K HN 0.593 nan 8.250 nan 0.000 0.475 140 L N 6.188 127.354 121.223 -0.097 0.000 2.439 140 L HA 0.250 4.590 4.340 -0.000 0.000 0.261 140 L C -1.023 175.814 176.870 -0.055 0.000 1.153 140 L CA -1.913 52.866 54.840 -0.101 0.000 0.808 140 L CB 0.589 42.528 42.059 -0.200 0.000 1.126 140 L HN 0.593 nan 8.230 nan 0.000 0.460 141 P HA -0.193 nan 4.420 nan 0.000 0.220 141 P C 1.264 178.556 177.300 -0.014 0.000 1.144 141 P CA 1.475 64.568 63.100 -0.011 0.000 0.800 141 P CB 0.093 31.796 31.700 0.006 0.000 0.772 142 S N -1.478 114.207 115.700 -0.026 0.000 2.481 142 S HA 0.156 4.626 4.470 -0.000 0.000 0.231 142 S C 1.766 176.352 174.600 -0.023 0.000 0.996 142 S CA 0.958 59.146 58.200 -0.020 0.000 0.942 142 S CB -1.162 62.021 63.200 -0.028 0.000 0.768 142 S HN 0.335 nan 8.310 nan 0.000 0.520 143 G N 0.812 109.593 108.800 -0.032 0.000 2.179 143 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 143 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 143 G C -0.184 174.693 174.900 -0.039 0.000 0.990 143 G CA 0.098 45.181 45.100 -0.029 0.000 0.646 143 G HN 0.780 nan 8.290 nan 0.000 0.517 144 E N 0.894 121.061 120.200 -0.057 0.000 2.366 144 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 144 E C 0.559 177.112 176.600 -0.078 0.000 1.051 144 E CA -0.663 55.697 56.400 -0.067 0.000 0.884 144 E CB 0.224 29.872 29.700 -0.086 0.000 1.006 144 E HN 0.125 nan 8.360 nan 0.000 0.417 145 M N 3.994 123.556 119.600 -0.064 0.000 2.094 145 M HA 0.217 4.697 4.480 -0.000 0.000 0.348 145 M C -0.450 175.804 176.300 -0.077 0.000 1.267 145 M CA -0.451 54.813 55.300 -0.061 0.000 1.125 145 M CB 0.298 32.875 32.600 -0.039 0.000 1.527 145 M HN 0.286 nan 8.290 nan 0.000 0.447 146 K N 3.497 123.834 120.400 -0.104 0.000 2.213 146 K HA 0.395 4.715 4.320 -0.000 0.000 0.270 146 K C -0.619 175.938 176.600 -0.072 0.000 1.002 146 K CA -0.244 55.971 56.287 -0.120 0.000 0.868 146 K CB 0.986 33.347 32.500 -0.231 0.000 1.093 146 K HN 0.469 nan 8.250 nan 0.000 0.454 147 R N 4.365 124.838 120.500 -0.046 0.000 2.221 147 R HA 0.412 4.752 4.340 -0.000 0.000 0.327 147 R C -0.532 175.762 176.300 -0.010 0.000 1.033 147 R CA -0.401 55.683 56.100 -0.027 0.000 0.887 147 R CB 0.496 30.785 30.300 -0.018 0.000 1.057 147 R HN 0.439 nan 8.270 nan 0.000 0.455 148 L N 1.269 122.486 121.223 -0.010 0.000 2.370 148 L HA 0.301 4.641 4.340 -0.000 0.000 0.266 148 L C -0.083 176.783 176.870 -0.006 0.000 1.002 148 L CA -1.103 53.745 54.840 0.013 0.000 0.818 148 L CB 2.106 44.188 42.059 0.038 0.000 1.325 148 L HN 0.528 nan 8.230 nan 0.000 0.418 149 D N 4.089 124.493 120.400 0.007 0.000 2.434 149 D HA 0.011 4.651 4.640 -0.000 0.000 0.252 149 D C -1.545 174.743 176.300 -0.021 0.000 1.185 149 D CA -1.057 52.940 54.000 -0.005 0.000 0.886 149 D CB 1.563 42.367 40.800 0.006 0.000 1.148 149 D HN 0.283 nan 8.370 nan 0.000 0.483 150 P HA -0.176 nan 4.420 nan 0.000 0.226 150 P C 0.943 178.219 177.300 -0.041 0.000 1.146 150 P CA 0.800 63.854 63.100 -0.076 0.000 0.773 150 P CB 0.476 32.125 31.700 -0.086 0.000 0.772 151 Q N -0.646 119.142 119.800 -0.019 0.000 2.432 151 Q HA 0.042 4.382 4.340 -0.000 0.000 0.205 151 Q C 0.364 176.361 176.000 -0.005 0.000 0.945 151 Q CA 0.132 55.929 55.803 -0.009 0.000 0.924 151 Q CB -1.048 27.687 28.738 -0.004 0.000 1.016 151 Q HN 0.177 nan 8.270 nan 0.000 0.503 152 C N 2.412 121.713 119.300 0.003 0.000 2.633 152 C HA 0.171 4.631 4.460 -0.000 0.000 0.415 152 C C 0.578 175.574 174.990 0.011 0.000 1.393 152 C CA -0.438 58.593 59.018 0.021 0.000 1.700 152 C CB -0.689 27.080 27.740 0.049 0.000 2.541 152 C HN 0.364 nan 8.230 nan 0.000 0.603 153 R N 2.152 122.654 120.500 0.003 0.000 2.615 153 R HA 0.654 4.994 4.340 -0.000 0.000 0.270 153 R C -0.028 176.241 176.300 -0.050 0.000 1.081 153 R CA -0.092 55.967 56.100 -0.069 0.000 1.154 153 R CB 0.696 30.899 30.300 -0.161 0.000 1.063 153 R HN 0.858 nan 8.270 nan 0.000 0.519 154 A N 0.710 123.458 122.820 -0.121 0.000 2.610 154 A HA 0.501 4.821 4.320 -0.000 0.000 0.291 154 A C -1.107 176.444 177.584 -0.056 0.000 1.086 154 A CA -0.708 51.325 52.037 -0.007 0.000 0.677 154 A CB 2.025 21.059 19.000 0.057 0.000 1.278 154 A HN 0.531 nan 8.150 nan 0.000 0.414 155 T N 1.476 116.065 114.554 0.059 0.000 2.824 155 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 155 T C 0.066 174.796 174.700 0.050 0.000 0.995 155 T CA -0.089 62.044 62.100 0.054 0.000 1.009 155 T CB 0.571 69.517 68.868 0.130 0.000 0.955 155 T HN 0.441 nan 8.240 nan 0.000 0.452 156 I N 2.958 123.548 120.570 0.032 0.000 2.588 156 I HA 0.487 4.657 4.170 -0.000 0.000 0.283 156 I C 1.164 177.300 176.117 0.031 0.000 1.119 156 I CA 0.601 61.919 61.300 0.030 0.000 1.419 156 I CB 0.160 38.173 38.000 0.022 0.000 1.394 156 I HN 0.939 nan 8.210 nan 0.000 0.562 157 G N 4.368 113.185 108.800 0.029 0.000 2.525 157 G HA2 0.031 3.991 3.960 -0.000 0.000 0.685 157 G HA3 0.031 3.991 3.960 -0.000 0.000 0.685 157 G C -0.869 174.047 174.900 0.027 0.000 1.290 157 G CA -0.525 44.590 45.100 0.025 0.000 0.915 157 G HN 0.875 nan 8.290 nan 0.000 0.548 158 V N -1.721 118.205 119.914 0.021 0.000 2.612 158 V HA 0.835 4.955 4.120 -0.000 0.000 0.301 158 V C 1.071 177.176 176.094 0.018 0.000 1.046 158 V CA -0.784 61.529 62.300 0.020 0.000 0.946 158 V CB 1.466 33.297 31.823 0.014 0.000 1.003 158 V HN 1.452 nan 8.190 nan 0.000 0.459 159 V N 3.787 123.711 119.914 0.018 0.000 2.788 159 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 159 V C 1.520 177.616 176.094 0.004 0.000 1.069 159 V CA 1.014 63.320 62.300 0.011 0.000 1.173 159 V CB 0.374 32.201 31.823 0.008 0.000 0.925 159 V HN 1.305 nan 8.190 nan 0.000 0.492 160 G N 2.230 111.030 108.800 0.000 0.000 2.683 160 G HA2 0.449 4.409 3.960 -0.000 0.000 0.260 160 G HA3 0.449 4.409 3.960 -0.000 0.000 0.260 160 G C 1.050 175.946 174.900 -0.006 0.000 1.238 160 G CA 0.091 45.190 45.100 -0.002 0.000 0.934 160 G HN 1.932 nan 8.290 nan 0.000 0.534 161 G N -1.920 106.877 108.800 -0.005 0.000 2.155 161 G HA2 0.094 4.054 3.960 -0.000 0.000 0.257 161 G HA3 0.094 4.054 3.960 -0.000 0.000 0.257 161 G C 0.935 175.830 174.900 -0.009 0.000 0.983 161 G CA 0.712 45.808 45.100 -0.006 0.000 0.676 161 G HN 1.730 nan 8.290 nan 0.000 0.528 162 G N -1.171 107.624 108.800 -0.007 0.000 2.568 162 G HA2 0.462 4.422 3.960 -0.000 0.000 0.231 162 G HA3 0.462 4.422 3.960 -0.000 0.000 0.231 162 G C 1.572 176.464 174.900 -0.014 0.000 1.261 162 G CA 1.512 46.607 45.100 -0.008 0.000 0.855 162 G HN 1.965 nan 8.290 nan 0.000 0.576 163 G N 0.800 109.590 108.800 -0.016 0.000 2.179 163 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 163 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 163 G C 1.369 176.246 174.900 -0.039 0.000 0.977 163 G CA 1.011 46.096 45.100 -0.024 0.000 0.641 163 G HN 0.923 nan 8.290 nan 0.000 0.533 164 R N 0.041 120.517 120.500 -0.040 0.000 2.091 164 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 164 R C 2.346 178.587 176.300 -0.099 0.000 1.136 164 R CA 2.206 58.268 56.100 -0.064 0.000 0.959 164 R CB -0.591 29.682 30.300 -0.046 0.000 0.856 164 R HN 0.362 nan 8.270 nan 0.000 0.437 165 T N 1.123 115.636 114.554 -0.070 0.000 3.051 165 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 165 T C 0.694 175.349 174.700 -0.075 0.000 1.127 165 T CA 1.170 63.228 62.100 -0.071 0.000 1.107 165 T CB -0.172 68.683 68.868 -0.022 0.000 0.898 165 T HN 0.357 nan 8.240 nan 0.000 0.517 166 D N 0.971 121.331 120.400 -0.067 0.000 2.219 166 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 166 D C 1.008 177.267 176.300 -0.068 0.000 0.970 166 D CA 0.911 54.879 54.000 -0.053 0.000 0.851 166 D CB 0.113 40.889 40.800 -0.040 0.000 0.943 166 D HN 0.366 nan 8.370 nan 0.000 0.488 167 K N 1.852 122.187 120.400 -0.109 0.000 2.185 167 K HA 0.242 4.562 4.320 -0.000 0.000 0.269 167 K C -2.439 174.051 176.600 -0.183 0.000 0.987 167 K CA -1.649 54.566 56.287 -0.120 0.000 0.865 167 K CB 1.634 34.061 32.500 -0.122 0.000 1.090 167 K HN -0.144 nan 8.250 nan 0.000 0.450 168 P HA 0.019 nan 4.420 nan 0.000 0.272 168 P C 0.115 177.357 177.300 -0.098 0.000 1.223 168 P CA -0.109 62.949 63.100 -0.070 0.000 0.784 168 P CB 0.454 32.163 31.700 0.015 0.000 0.923 169 F N 0.609 120.569 119.950 0.018 0.000 2.325 169 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 169 F C 2.168 177.985 175.800 0.028 0.000 1.090 169 F CA 1.072 59.082 58.000 0.017 0.000 1.392 169 F CB -0.255 38.750 39.000 0.009 0.000 1.053 169 F HN 0.071 nan 8.300 nan 0.000 0.521 170 V N -1.736 118.299 119.914 0.202 0.000 0.473 170 V HA -0.406 3.714 4.120 -0.000 0.000 0.092 170 V C 0.156 176.330 176.094 0.134 0.000 2.433 170 V CA 2.169 64.547 62.300 0.131 0.000 3.661 170 V CB -1.507 30.369 31.823 0.089 0.000 0.941 170 V HN 0.458 nan 8.190 nan 0.000 0.987 171 K N -0.139 120.354 120.400 0.155 0.000 2.469 171 K HA 0.910 5.230 4.320 -0.000 0.000 0.254 171 K C 0.715 177.398 176.600 0.138 0.000 0.939 171 K CA -0.165 56.200 56.287 0.130 0.000 0.812 171 K CB 2.515 35.077 32.500 0.103 0.000 1.301 171 K HN 0.479 nan 8.250 nan 0.000 0.433 172 A N 2.522 125.429 122.820 0.144 0.000 1.940 172 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 172 A C 2.091 179.765 177.584 0.151 0.000 1.190 172 A CA 2.524 54.693 52.037 0.221 0.000 0.647 172 A CB -1.672 17.471 19.000 0.240 0.000 0.821 172 A HN 1.027 nan 8.150 nan 0.000 0.457 173 G N -0.305 108.552 108.800 0.095 0.000 2.503 173 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.221 173 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.221 173 G C 1.367 176.324 174.900 0.096 0.000 1.131 173 G CA 1.373 46.494 45.100 0.035 0.000 0.756 173 G HN 0.592 nan 8.290 nan 0.000 0.572 174 N N 0.113 118.909 118.700 0.161 0.000 2.300 174 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 174 N C 2.088 177.635 175.510 0.061 0.000 1.016 174 N CA 0.491 53.689 53.050 0.245 0.000 0.876 174 N CB -0.187 38.492 38.487 0.321 0.000 0.979 174 N HN 0.136 nan 8.380 nan 0.000 0.432 175 K N 0.731 120.962 120.400 -0.281 0.000 2.025 175 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 175 K C 1.833 177.911 176.600 -0.869 0.000 1.049 175 K CA 0.953 56.707 56.287 -0.887 0.000 0.933 175 K CB -0.631 31.218 32.500 -1.085 0.000 0.714 175 K HN 0.320 nan 8.250 nan 0.000 0.438 176 H N 0.637 119.184 119.070 -0.871 0.000 2.272 176 H HA -0.213 4.343 4.556 -0.000 0.000 0.289 176 H C 2.040 177.124 175.328 -0.406 0.000 1.100 176 H CA 2.534 58.205 56.048 -0.629 0.000 1.209 176 H CB -0.131 29.418 29.762 -0.355 0.000 1.348 176 H HN 0.333 nan 8.280 nan 0.000 0.481 177 H N 0.030 119.055 119.070 -0.075 0.000 2.387 177 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 177 H C 2.409 177.666 175.328 -0.119 0.000 1.090 177 H CA 1.504 57.522 56.048 -0.049 0.000 1.332 177 H CB -0.217 29.584 29.762 0.066 0.000 1.386 177 H HN 0.458 nan 8.280 nan 0.000 0.516 178 K N 0.265 120.643 120.400 -0.036 0.000 2.001 178 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 178 K C 2.164 178.683 176.600 -0.135 0.000 1.048 178 K CA 1.058 57.322 56.287 -0.038 0.000 0.932 178 K CB 0.024 32.515 32.500 -0.015 0.000 0.715 178 K HN -0.028 nan 8.250 nan 0.000 0.437 179 M N 1.740 121.145 119.600 -0.324 0.000 2.144 179 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 179 M C 1.877 178.071 176.300 -0.178 0.000 1.067 179 M CA 1.641 56.758 55.300 -0.306 0.000 1.095 179 M CB -0.252 32.035 32.600 -0.522 0.000 1.365 179 M HN 0.055 nan 8.290 nan 0.000 0.406 180 K N -0.724 119.546 120.400 -0.216 0.000 2.442 180 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 180 K C 0.901 177.471 176.600 -0.049 0.000 1.044 180 K CA 1.198 57.398 56.287 -0.145 0.000 0.948 180 K CB -0.029 32.364 32.500 -0.178 0.000 0.762 180 K HN 0.349 nan 8.250 nan 0.000 0.472 181 A N 0.709 123.524 122.820 -0.008 0.000 2.500 181 A HA 0.222 4.542 4.320 -0.000 0.000 0.267 181 A C -0.274 177.393 177.584 0.138 0.000 1.290 181 A CA -0.443 51.642 52.037 0.079 0.000 0.928 181 A CB 0.181 19.250 19.000 0.114 0.000 1.066 181 A HN 0.014 nan 8.150 nan 0.000 0.516 182 R N -1.543 118.998 120.500 0.069 0.000 2.836 182 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 182 R C 0.019 176.361 176.300 0.070 0.000 1.010 182 R CA -0.368 55.793 56.100 0.101 0.000 0.930 182 R CB 1.070 31.402 30.300 0.052 0.000 1.218 182 R HN 0.144 nan 8.270 nan 0.000 0.473 183 G N 0.839 109.697 108.800 0.096 0.000 3.064 183 G HA2 0.350 4.310 3.960 -0.000 0.000 0.286 183 G HA3 0.350 4.310 3.960 -0.000 0.000 0.286 183 G C -0.702 174.260 174.900 0.103 0.000 0.834 183 G CA 0.239 45.392 45.100 0.088 0.000 1.856 183 G HN 0.295 nan 8.290 nan 0.000 0.559 184 T N 0.413 115.016 114.554 0.081 0.000 3.041 184 T HA 0.311 4.661 4.350 -0.000 0.000 0.321 184 T C -0.688 174.061 174.700 0.080 0.000 1.184 184 T CA -0.851 61.315 62.100 0.109 0.000 1.050 184 T CB 2.274 71.198 68.868 0.094 0.000 1.159 184 T HN 0.370 nan 8.240 nan 0.000 0.469 185 K N 1.956 122.421 120.400 0.108 0.000 2.276 185 K HA 0.532 4.852 4.320 -0.000 0.000 0.285 185 K C -1.567 175.128 176.600 0.157 0.000 1.062 185 K CA -0.521 55.776 56.287 0.017 0.000 0.918 185 K CB 0.497 32.979 32.500 -0.030 0.000 1.055 185 K HN 0.656 nan 8.250 nan 0.000 0.477 186 W N 7.009 128.260 121.300 -0.081 0.000 3.127 186 W HA 0.461 5.121 4.660 -0.000 0.000 0.330 186 W C -2.209 174.273 176.519 -0.060 0.000 1.187 186 W CA -1.584 55.722 57.345 -0.065 0.000 1.198 186 W CB 1.124 30.531 29.460 -0.087 0.000 1.408 186 W HN 0.636 nan 8.180 nan 0.000 0.529 187 P HA 0.289 nan 4.420 nan 0.000 0.293 187 P C -1.218 175.718 177.300 -0.607 0.000 1.298 187 P CA -0.073 62.110 63.100 -1.528 0.000 0.757 187 P CB 0.790 31.674 31.700 -1.361 0.000 1.262 188 N N -0.696 117.732 118.700 -0.454 0.000 2.442 188 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 188 N C -0.782 174.635 175.510 -0.154 0.000 1.002 188 N CA -0.454 52.483 53.050 -0.189 0.000 0.910 188 N CB 1.976 40.418 38.487 -0.075 0.000 1.244 188 N HN 0.079 nan 8.380 nan 0.000 0.492 189 V N 2.637 122.479 119.914 -0.120 0.000 2.546 189 V HA 0.281 4.401 4.120 -0.000 0.000 0.284 189 V C 0.821 176.861 176.094 -0.091 0.000 1.050 189 V CA -0.615 61.625 62.300 -0.101 0.000 0.981 189 V CB 0.694 32.465 31.823 -0.085 0.000 0.990 189 V HN 0.462 nan 8.190 nan 0.000 0.474 190 R N 3.034 123.486 120.500 -0.080 0.000 2.491 190 R HA 0.300 4.640 4.340 -0.000 0.000 0.283 190 R C 1.595 177.811 176.300 -0.141 0.000 1.072 190 R CA 0.454 56.505 56.100 -0.080 0.000 1.048 190 R CB 0.406 30.684 30.300 -0.038 0.000 0.983 190 R HN 0.919 nan 8.270 nan 0.000 0.450 191 G N 1.413 110.051 108.800 -0.270 0.000 2.469 191 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 191 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 191 G C 1.046 175.859 174.900 -0.145 0.000 1.150 191 G CA 0.603 45.361 45.100 -0.569 0.000 0.763 191 G HN 0.417 nan 8.290 nan 0.000 0.561 192 V N 1.104 121.020 119.914 0.004 0.000 3.383 192 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 192 V C 2.597 178.693 176.094 0.003 0.000 1.181 192 V CA 1.346 63.663 62.300 0.029 0.000 1.171 192 V CB -0.214 31.607 31.823 -0.003 0.000 0.800 192 V HN 0.507 nan 8.190 nan 0.000 0.515 193 A N -1.309 121.499 122.820 -0.020 0.000 2.303 193 A HA 0.416 4.736 4.320 -0.000 0.000 0.217 193 A C 1.109 178.685 177.584 -0.012 0.000 1.205 193 A CA 0.019 52.045 52.037 -0.017 0.000 0.875 193 A CB 0.047 19.028 19.000 -0.031 0.000 0.910 193 A HN 0.460 nan 8.150 nan 0.000 0.501 194 M N -0.096 119.499 119.600 -0.010 0.000 2.336 194 M HA 0.294 4.774 4.480 -0.000 0.000 0.256 194 M C -0.335 175.984 176.300 0.031 0.000 1.176 194 M CA -0.728 54.578 55.300 0.010 0.000 0.948 194 M CB 0.172 32.781 32.600 0.015 0.000 1.393 194 M HN 0.061 nan 8.290 nan 0.000 0.528 195 N N 0.028 118.750 118.700 0.035 0.000 2.493 195 N HA 0.305 5.045 4.740 -0.000 0.000 0.275 195 N C 0.508 176.048 175.510 0.050 0.000 1.186 195 N CA -0.015 53.056 53.050 0.035 0.000 0.978 195 N CB 1.304 39.806 38.487 0.025 0.000 1.184 195 N HN 0.747 nan 8.380 nan 0.000 0.487 196 A N 1.137 123.981 122.820 0.040 0.000 1.903 196 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 196 A C 2.095 179.700 177.584 0.035 0.000 1.191 196 A CA 1.886 53.948 52.037 0.041 0.000 0.638 196 A CB -0.927 18.089 19.000 0.026 0.000 0.823 196 A HN 0.493 nan 8.150 nan 0.000 0.451 197 V N 0.310 120.239 119.914 0.025 0.000 2.568 197 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 197 V C 1.455 177.561 176.094 0.020 0.000 1.072 197 V CA 2.740 65.049 62.300 0.016 0.000 1.084 197 V CB -0.568 31.262 31.823 0.013 0.000 0.676 197 V HN 0.587 nan 8.190 nan 0.000 0.469 198 D N -1.984 118.441 120.400 0.042 0.000 2.367 198 D HA 0.163 4.803 4.640 -0.000 0.000 0.207 198 D C 0.361 176.726 176.300 0.109 0.000 1.034 198 D CA 0.442 54.477 54.000 0.059 0.000 0.861 198 D CB 0.358 41.195 40.800 0.062 0.000 0.943 198 D HN 0.716 nan 8.370 nan 0.000 0.515 199 H N -1.390 117.668 119.070 -0.020 0.000 3.121 199 H HA 0.113 4.669 4.556 -0.000 0.000 0.337 199 H C -2.166 173.143 175.328 -0.032 0.000 1.198 199 H CA -0.853 55.166 56.048 -0.047 0.000 1.274 199 H CB 2.031 31.770 29.762 -0.038 0.000 1.954 199 H HN -0.333 nan 8.280 nan 0.000 0.531 200 P HA -0.144 nan 4.420 nan 0.000 0.222 200 P C 0.798 178.245 177.300 0.246 0.000 1.142 200 P CA 1.407 64.427 63.100 -0.133 0.000 0.788 200 P CB 0.126 31.627 31.700 -0.332 0.000 0.767 201 F N -0.535 119.605 119.950 0.316 0.000 2.749 201 F HA 0.223 4.750 4.527 -0.000 0.000 0.300 201 F C 1.855 177.695 175.800 0.065 0.000 1.103 201 F CA -0.658 57.455 58.000 0.189 0.000 1.342 201 F CB 0.262 39.388 39.000 0.211 0.000 1.098 201 F HN -0.088 nan 8.300 nan 0.000 0.586 202 G N 0.396 109.363 108.800 0.279 0.000 2.634 202 G HA2 0.439 4.399 3.960 -0.000 0.000 0.255 202 G HA3 0.439 4.399 3.960 -0.000 0.000 0.255 202 G C 0.245 175.180 174.900 0.058 0.000 1.205 202 G CA 0.441 45.618 45.100 0.129 0.000 0.884 202 G HN 0.457 nan 8.290 nan 0.000 0.549 203 G N -1.617 107.203 108.800 0.034 0.000 2.660 203 G HA2 0.552 4.512 3.960 -0.000 0.000 0.247 203 G HA3 0.552 4.512 3.960 -0.000 0.000 0.247 203 G C 0.532 175.437 174.900 0.008 0.000 1.328 203 G CA 0.420 45.532 45.100 0.019 0.000 0.884 203 G HN 2.945 nan 8.290 nan 0.000 0.531 204 G N -2.444 106.371 108.800 0.024 0.000 2.699 204 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 204 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 204 G C 1.268 176.211 174.900 0.070 0.000 1.301 204 G CA 0.788 45.926 45.100 0.063 0.000 0.816 204 G HN 2.405 nan 8.290 nan 0.000 0.595 205 G N -0.144 108.705 108.800 0.083 0.000 2.572 205 G HA2 0.399 4.359 3.960 -0.000 0.000 0.216 205 G HA3 0.399 4.359 3.960 -0.000 0.000 0.216 205 G C 0.820 175.751 174.900 0.053 0.000 1.133 205 G CA 1.506 46.638 45.100 0.053 0.000 0.791 205 G HN 1.182 nan 8.290 nan 0.000 0.538 206 R N -0.877 119.677 120.500 0.089 0.000 2.855 206 R HA 0.520 4.860 4.340 -0.000 0.000 0.266 206 R C -1.311 175.088 176.300 0.165 0.000 1.034 206 R CA -0.861 55.287 56.100 0.080 0.000 0.944 206 R CB 0.923 31.238 30.300 0.024 0.000 1.219 206 R HN -0.028 nan 8.270 nan 0.000 0.474 207 Q N 1.279 121.152 119.800 0.122 0.000 2.377 207 Q HA 0.256 4.596 4.340 -0.000 0.000 0.249 207 Q C -1.169 174.935 176.000 0.173 0.000 1.005 207 Q CA -0.217 55.655 55.803 0.115 0.000 0.912 207 Q CB 0.804 29.570 28.738 0.047 0.000 1.223 207 Q HN 0.750 nan 8.270 nan 0.000 0.459 208 H N -0.032 119.004 119.070 -0.058 0.000 3.003 208 H HA 0.548 5.104 4.556 -0.000 0.000 0.327 208 H C -3.011 172.221 175.328 -0.160 0.000 1.353 208 H CA -2.260 53.726 56.048 -0.105 0.000 1.142 208 H CB 1.016 30.727 29.762 -0.085 0.000 1.864 208 H HN 0.242 nan 8.280 nan 0.000 0.529 209 P HA 0.110 nan 4.420 nan 0.000 0.278 209 P C 0.635 177.662 177.300 -0.455 0.000 1.238 209 P CA 0.037 62.740 63.100 -0.663 0.000 0.794 209 P CB 1.826 32.821 31.700 -1.176 0.000 0.955 210 G N 3.088 111.718 108.800 -0.282 0.000 2.453 210 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 210 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 210 G C 0.634 175.500 174.900 -0.056 0.000 1.201 210 G CA 0.746 45.757 45.100 -0.149 0.000 0.784 210 G HN 0.470 nan 8.290 nan 0.000 0.545 211 K N 0.107 120.504 120.400 -0.005 0.000 2.502 211 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 211 K C -2.463 174.138 176.600 0.002 0.000 1.053 211 K CA -1.691 54.611 56.287 0.025 0.000 1.002 211 K CB 0.676 33.218 32.500 0.070 0.000 1.384 211 K HN -0.010 nan 8.250 nan 0.000 0.537 212 P HA 0.122 nan 4.420 nan 0.000 0.278 212 P C -0.688 176.664 177.300 0.087 0.000 1.238 212 P CA -0.143 62.974 63.100 0.027 0.000 0.794 212 P CB 0.942 32.662 31.700 0.033 0.000 0.955 213 K N 0.256 120.706 120.400 0.083 0.000 2.211 213 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 213 K C 0.640 177.354 176.600 0.190 0.000 1.050 213 K CA 0.698 57.122 56.287 0.229 0.000 0.945 213 K CB -0.124 32.484 32.500 0.180 0.000 0.732 213 K HN 0.369 nan 8.250 nan 0.000 0.451 214 S N 1.679 117.444 115.700 0.109 0.000 2.443 214 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 214 S C -0.193 174.449 174.600 0.068 0.000 1.206 214 S CA -0.389 57.858 58.200 0.078 0.000 1.074 214 S CB 0.212 63.444 63.200 0.053 0.000 0.963 214 S HN 0.117 nan 8.310 nan 0.000 0.501 215 I N 3.100 123.704 120.570 0.056 0.000 2.525 215 I HA 0.389 4.559 4.170 -0.000 0.000 0.301 215 I C 0.435 176.563 176.117 0.019 0.000 0.992 215 I CA -0.147 61.173 61.300 0.033 0.000 1.162 215 I CB 1.750 39.758 38.000 0.014 0.000 1.332 215 I HN 0.556 nan 8.210 nan 0.000 0.458 216 S N 5.651 121.358 115.700 0.012 0.000 2.573 216 S HA 0.134 4.604 4.470 -0.000 0.000 0.277 216 S C 1.402 176.003 174.600 0.001 0.000 1.346 216 S CA -0.081 58.123 58.200 0.007 0.000 1.034 216 S CB 0.579 63.782 63.200 0.004 0.000 0.879 216 S HN 0.709 nan 8.310 nan 0.000 0.528 217 R N 2.071 122.572 120.500 0.002 0.000 2.152 217 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 217 R C 0.955 177.252 176.300 -0.006 0.000 1.117 217 R CA 1.110 57.209 56.100 -0.001 0.000 0.981 217 R CB -0.771 29.530 30.300 0.001 0.000 0.870 217 R HN 0.679 nan 8.270 nan 0.000 0.451 218 N N 0.560 119.256 118.700 -0.006 0.000 2.461 218 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 218 N C 0.161 175.663 175.510 -0.014 0.000 1.134 218 N CA 0.231 53.276 53.050 -0.009 0.000 0.878 218 N CB 0.128 38.612 38.487 -0.006 0.000 0.972 218 N HN 0.070 nan 8.380 nan 0.000 0.456 219 A N 2.888 125.698 122.820 -0.017 0.000 2.511 219 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 219 A C -1.830 175.734 177.584 -0.033 0.000 1.069 219 A CA -0.760 51.261 52.037 -0.026 0.000 0.763 219 A CB -0.089 18.893 19.000 -0.031 0.000 1.001 219 A HN 0.047 nan 8.150 nan 0.000 0.498 220 P HA 0.271 nan 4.420 nan 0.000 0.276 220 P C -2.766 174.501 177.300 -0.055 0.000 1.244 220 P CA -1.480 61.596 63.100 -0.041 0.000 0.801 220 P CB 0.157 31.834 31.700 -0.039 0.000 1.006 221 P HA 0.043 nan 4.420 nan 0.000 0.269 221 P C 0.857 178.109 177.300 -0.081 0.000 1.209 221 P CA 0.893 63.952 63.100 -0.067 0.000 0.776 221 P CB 0.188 31.852 31.700 -0.060 0.000 0.876 222 G N 2.637 111.373 108.800 -0.105 0.000 2.307 222 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 222 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 222 G C 1.104 175.904 174.900 -0.168 0.000 1.005 222 G CA 0.276 45.302 45.100 -0.123 0.000 0.634 222 G HN 0.634 nan 8.290 nan 0.000 0.496 223 R N 0.775 121.187 120.500 -0.147 0.000 2.342 223 R HA 0.262 4.602 4.340 -0.000 0.000 0.204 223 R C 1.012 177.211 176.300 -0.169 0.000 0.882 223 R CA 0.420 56.422 56.100 -0.163 0.000 1.041 223 R CB 0.102 30.341 30.300 -0.102 0.000 1.188 223 R HN 0.150 nan 8.270 nan 0.000 0.598 224 K N 2.605 122.928 120.400 -0.128 0.000 2.095 224 K HA 0.088 4.408 4.320 -0.000 0.000 0.258 224 K C -0.635 175.889 176.600 -0.128 0.000 1.120 224 K CA -0.110 56.116 56.287 -0.102 0.000 1.026 224 K CB 0.101 32.562 32.500 -0.065 0.000 1.256 224 K HN 0.110 nan 8.250 nan 0.000 0.360 225 V N -0.230 119.579 119.914 -0.176 0.000 3.156 225 V HA 0.857 4.977 4.120 -0.000 0.000 0.310 225 V C 0.498 176.513 176.094 -0.133 0.000 1.234 225 V CA -0.130 62.053 62.300 -0.195 0.000 1.065 225 V CB 0.925 32.516 31.823 -0.386 0.000 1.088 225 V HN 0.810 nan 8.190 nan 0.000 0.451 226 G N 0.742 109.512 108.800 -0.050 0.000 2.509 226 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.259 226 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.259 226 G C -0.680 174.293 174.900 0.123 0.000 1.169 226 G CA 0.393 45.592 45.100 0.166 0.000 0.953 226 G HN 1.144 nan 8.290 nan 0.000 0.563 227 D N 1.635 122.116 120.400 0.135 0.000 2.411 227 D HA 0.436 5.076 4.640 -0.000 0.000 0.225 227 D C 0.666 177.002 176.300 0.059 0.000 1.156 227 D CA -0.048 54.004 54.000 0.086 0.000 0.874 227 D CB 0.557 41.406 40.800 0.082 0.000 1.034 227 D HN 0.490 nan 8.370 nan 0.000 0.502 228 I N 1.579 122.173 120.570 0.041 0.000 2.505 228 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 228 I C 1.204 177.336 176.117 0.024 0.000 1.104 228 I CA -0.207 61.108 61.300 0.025 0.000 1.387 228 I CB 0.419 38.428 38.000 0.015 0.000 1.404 228 I HN 0.439 nan 8.210 nan 0.000 0.528 229 A N 4.665 127.498 122.820 0.021 0.000 2.624 229 A HA -0.202 4.118 4.320 -0.000 0.000 0.302 229 A C 0.884 178.480 177.584 0.021 0.000 1.504 229 A CA 0.821 52.869 52.037 0.018 0.000 0.804 229 A CB -2.026 16.981 19.000 0.013 0.000 1.020 229 A HN 0.919 nan 8.150 nan 0.000 0.444 230 S N -0.931 114.785 115.700 0.027 0.000 2.537 230 S HA 0.325 4.795 4.470 -0.000 0.000 0.286 230 S C 0.797 175.410 174.600 0.022 0.000 1.299 230 S CA 0.276 58.492 58.200 0.027 0.000 1.067 230 S CB 1.014 64.235 63.200 0.034 0.000 0.864 230 S HN 0.516 nan 8.310 nan 0.000 0.494 231 K N 1.989 122.400 120.400 0.019 0.000 2.418 231 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 231 K C 0.593 177.203 176.600 0.016 0.000 1.035 231 K CA 0.362 56.658 56.287 0.015 0.000 1.003 231 K CB -0.102 32.405 32.500 0.013 0.000 0.793 231 K HN 0.892 nan 8.250 nan 0.000 0.494 232 R N -1.256 119.255 120.500 0.019 0.000 3.176 232 R HA 0.120 4.460 4.340 -0.000 0.000 0.284 232 R C -1.248 175.065 176.300 0.022 0.000 0.985 232 R CA -0.794 55.317 56.100 0.018 0.000 0.853 232 R CB 0.322 30.631 30.300 0.015 0.000 1.309 232 R HN -0.015 nan 8.270 nan 0.000 0.528 233 T N -1.732 112.834 114.554 0.021 0.000 2.804 233 T HA 0.852 5.202 4.350 -0.000 0.000 0.290 233 T C 0.688 175.400 174.700 0.020 0.000 1.099 233 T CA -0.255 61.859 62.100 0.024 0.000 1.011 233 T CB 1.348 70.233 68.868 0.027 0.000 1.291 233 T HN 1.802 nan 8.240 nan 0.000 0.523 234 G N 0.791 109.604 108.800 0.021 0.000 2.698 234 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.233 234 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.233 234 G C 0.199 175.109 174.900 0.017 0.000 1.352 234 G CA 0.252 45.362 45.100 0.018 0.000 0.879 234 G HN 0.964 nan 8.290 nan 0.000 0.567 235 R N -0.043 120.466 120.500 0.014 0.000 2.412 235 R HA 0.331 4.671 4.340 -0.000 0.000 0.212 235 R C 1.644 177.951 176.300 0.011 0.000 0.878 235 R CA 0.265 56.373 56.100 0.013 0.000 1.022 235 R CB 0.263 30.571 30.300 0.013 0.000 1.265 235 R HN 0.997 nan 8.270 nan 0.000 0.620 236 G N 1.256 110.062 108.800 0.010 0.000 2.474 236 G HA2 0.340 4.300 3.960 -0.000 0.000 0.233 236 G HA3 0.340 4.300 3.960 -0.000 0.000 0.233 236 G C 0.486 175.391 174.900 0.008 0.000 1.278 236 G CA 0.657 45.762 45.100 0.008 0.000 0.861 236 G HN 0.419 nan 8.290 nan 0.000 0.567 237 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