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 2qa4_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 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 R N 0.642 121.134 120.500 -0.013 0.000 2.774 2 R HA 0.368 4.708 4.340 -0.000 0.000 0.269 2 R C 0.559 176.848 176.300 -0.018 0.000 1.068 2 R CA -0.480 55.613 56.100 -0.011 0.000 1.180 2 R CB 0.566 30.866 30.300 -0.000 0.000 1.077 2 R HN 0.376 nan 8.270 nan 0.000 0.513 3 R N 1.912 122.401 120.500 -0.019 0.000 2.543 3 R HA 0.097 4.437 4.340 -0.000 0.000 0.277 3 R C 0.645 176.934 176.300 -0.019 0.000 1.074 3 R CA -0.187 55.895 56.100 -0.029 0.000 1.076 3 R CB 0.024 30.304 30.300 -0.033 0.000 0.993 3 R HN 0.606 nan 8.270 nan 0.000 0.459 4 I N -0.827 119.725 120.570 -0.030 0.000 2.945 4 I HA -0.031 4.139 4.170 -0.000 0.000 0.292 4 I C 1.562 177.683 176.117 0.007 0.000 1.093 4 I CA -0.313 60.991 61.300 0.005 0.000 1.336 4 I CB 0.656 38.650 38.000 -0.010 0.000 1.435 4 I HN 0.602 nan 8.210 nan 0.000 0.593 5 Q N 2.848 122.675 119.800 0.046 0.000 2.135 5 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 5 Q C 1.892 177.866 176.000 -0.042 0.000 0.981 5 Q CA 2.159 57.985 55.803 0.038 0.000 0.856 5 Q CB -0.443 28.351 28.738 0.094 0.000 0.902 5 Q HN 1.059 nan 8.270 nan 0.000 0.425 6 G N 0.083 108.867 108.800 -0.027 0.000 2.462 6 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 6 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 6 G C 1.126 175.947 174.900 -0.132 0.000 1.121 6 G CA 0.707 45.766 45.100 -0.068 0.000 0.758 6 G HN 0.433 nan 8.290 nan 0.000 0.559 7 Q N -0.601 119.125 119.800 -0.122 0.000 2.269 7 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 7 Q C 2.786 178.670 176.000 -0.194 0.000 0.946 7 Q CA 0.352 56.077 55.803 -0.130 0.000 0.877 7 Q CB 0.028 28.713 28.738 -0.088 0.000 0.963 7 Q HN 0.221 nan 8.270 nan 0.000 0.472 8 R N 0.878 121.228 120.500 -0.251 0.000 2.081 8 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 8 R C 2.094 177.981 176.300 -0.688 0.000 1.131 8 R CA 1.249 57.143 56.100 -0.344 0.000 0.960 8 R CB -0.206 29.957 30.300 -0.229 0.000 0.856 8 R HN 0.160 nan 8.270 nan 0.000 0.436 9 R N -0.833 119.066 120.500 -1.002 0.000 2.103 9 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 9 R C 2.275 178.339 176.300 -0.393 0.000 1.142 9 R CA 1.551 57.065 56.100 -0.977 0.000 0.960 9 R CB -0.805 29.177 30.300 -0.530 0.000 0.858 9 R HN 0.410 nan 8.270 nan 0.000 0.439 10 G N 0.997 109.640 108.800 -0.261 0.000 2.485 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 10 G C 1.341 176.181 174.900 -0.100 0.000 1.115 10 G CA 0.572 45.589 45.100 -0.138 0.000 0.751 10 G HN 0.313 nan 8.290 nan 0.000 0.567 11 R N -0.131 120.300 120.500 -0.116 0.000 2.092 11 R HA 0.117 4.457 4.340 -0.000 0.000 0.231 11 R C 1.737 178.028 176.300 -0.016 0.000 1.119 11 R CA 0.623 56.691 56.100 -0.054 0.000 0.970 11 R CB -0.279 29.997 30.300 -0.040 0.000 0.864 11 R HN 0.422 nan 8.270 nan 0.000 0.440 12 G N 1.919 110.714 108.800 -0.007 0.000 2.303 12 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 12 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 12 G C 0.213 175.177 174.900 0.107 0.000 1.106 12 G CA 0.234 45.369 45.100 0.057 0.000 0.900 12 G HN 0.434 nan 8.290 nan 0.000 0.495 13 T N -2.510 112.157 114.554 0.187 0.000 2.729 13 T HA 0.615 4.965 4.350 -0.000 0.000 0.298 13 T C 1.700 176.497 174.700 0.162 0.000 1.013 13 T CA 0.680 62.886 62.100 0.178 0.000 0.957 13 T CB 1.386 70.386 68.868 0.219 0.000 1.130 13 T HN 0.718 nan 8.240 nan 0.000 0.526 14 S N -0.249 115.505 115.700 0.089 0.000 2.368 14 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 14 S C 2.113 176.709 174.600 -0.007 0.000 1.029 14 S CA 1.811 60.036 58.200 0.041 0.000 0.988 14 S CB -1.439 61.770 63.200 0.016 0.000 0.838 14 S HN 0.803 nan 8.310 nan 0.000 0.462 15 T N 1.019 115.522 114.554 -0.085 0.000 2.778 15 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 15 T C 1.095 175.502 174.700 -0.488 0.000 1.050 15 T CA 1.713 63.612 62.100 -0.336 0.000 1.137 15 T CB -0.412 68.130 68.868 -0.543 0.000 0.860 15 T HN 0.536 nan 8.240 nan 0.000 0.468 16 F N 0.118 120.081 119.950 0.022 0.000 2.622 16 F HA 0.324 4.851 4.527 -0.000 0.000 0.288 16 F C 1.452 177.262 175.800 0.016 0.000 1.120 16 F CA -0.496 57.518 58.000 0.024 0.000 1.423 16 F CB -0.076 38.936 39.000 0.020 0.000 1.127 16 F HN -0.219 nan 8.300 nan 0.000 0.588 17 R N 1.125 121.719 120.500 0.157 0.000 2.784 17 R HA 0.374 4.714 4.340 -0.000 0.000 0.266 17 R C 0.106 176.419 176.300 0.022 0.000 1.044 17 R CA 0.002 56.150 56.100 0.081 0.000 1.151 17 R CB 0.286 30.619 30.300 0.056 0.000 1.037 17 R HN 0.111 nan 8.270 nan 0.000 0.478 18 A N 3.493 126.301 122.820 -0.019 0.000 2.327 18 A HA 0.292 4.612 4.320 -0.000 0.000 0.283 18 A C -1.880 175.542 177.584 -0.270 0.000 1.127 18 A CA -1.519 50.457 52.037 -0.101 0.000 0.810 18 A CB 0.260 19.224 19.000 -0.061 0.000 1.066 18 A HN 0.547 nan 8.150 nan 0.000 0.492 19 P HA 0.046 nan 4.420 nan 0.000 0.235 19 P C 0.615 177.287 177.300 -1.046 0.000 1.720 19 P CA 0.226 62.962 63.100 -0.605 0.000 1.003 19 P CB -0.086 31.355 31.700 -0.432 0.000 1.968 20 S N 1.552 116.798 115.700 -0.757 0.000 2.365 20 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 20 S C 1.860 176.224 174.600 -0.393 0.000 1.039 20 S CA 1.592 59.434 58.200 -0.597 0.000 1.033 20 S CB -1.093 61.977 63.200 -0.216 0.000 0.887 20 S HN 0.636 nan 8.310 nan 0.000 0.447 21 H N 1.111 120.085 119.070 -0.159 0.000 2.492 21 H HA -0.026 4.530 4.556 -0.000 0.000 0.296 21 H C 2.057 177.365 175.328 -0.033 0.000 1.095 21 H CA 1.497 57.504 56.048 -0.069 0.000 1.281 21 H CB -0.372 29.358 29.762 -0.053 0.000 1.374 21 H HN 0.354 nan 8.280 nan 0.000 0.545 22 R N 0.092 120.320 120.500 -0.454 0.000 2.210 22 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 22 R C 0.253 176.604 176.300 0.086 0.000 1.010 22 R CA -0.103 55.905 56.100 -0.152 0.000 1.008 22 R CB 0.137 30.300 30.300 -0.230 0.000 0.923 22 R HN 0.282 nan 8.270 nan 0.000 0.469 23 Y N 0.801 121.028 120.300 -0.121 0.000 2.426 23 Y HA -0.071 4.479 4.550 -0.000 0.000 0.344 23 Y C 1.461 177.332 175.900 -0.047 0.000 1.256 23 Y CA -0.468 57.585 58.100 -0.080 0.000 1.451 23 Y CB 0.848 39.261 38.460 -0.079 0.000 1.342 23 Y HN -0.030 nan 8.280 nan 0.000 0.600 24 K N 1.441 121.896 120.400 0.091 0.000 2.054 24 K HA 0.299 4.619 4.320 -0.000 0.000 0.207 24 K C -0.245 176.376 176.600 0.034 0.000 1.031 24 K CA 0.792 57.101 56.287 0.037 0.000 0.952 24 K CB 0.184 32.678 32.500 -0.010 0.000 0.775 24 K HN 0.660 nan 8.250 nan 0.000 0.447 25 A N 0.610 123.436 122.820 0.009 0.000 2.608 25 A HA 0.219 4.539 4.320 -0.000 0.000 0.292 25 A C -1.939 175.641 177.584 -0.008 0.000 1.066 25 A CA -0.798 51.246 52.037 0.012 0.000 0.676 25 A CB 1.262 20.269 19.000 0.011 0.000 1.277 25 A HN 0.144 nan 8.150 nan 0.000 0.413 26 D N 1.589 121.988 120.400 -0.001 0.000 2.325 26 D HA 0.370 5.010 4.640 -0.000 0.000 0.251 26 D C -0.415 175.868 176.300 -0.028 0.000 1.196 26 D CA 0.120 54.109 54.000 -0.018 0.000 0.866 26 D CB 0.451 41.244 40.800 -0.012 0.000 1.101 26 D HN 0.427 nan 8.370 nan 0.000 0.476 27 L N 4.414 125.608 121.223 -0.047 0.000 2.363 27 L HA 0.238 4.578 4.340 -0.000 0.000 0.286 27 L C 0.886 177.705 176.870 -0.085 0.000 1.106 27 L CA -0.008 54.803 54.840 -0.048 0.000 0.859 27 L CB 0.161 42.188 42.059 -0.054 0.000 1.223 27 L HN 0.210 nan 8.230 nan 0.000 0.446 28 E N 1.305 121.466 120.200 -0.066 0.000 2.320 28 E HA 0.436 4.786 4.350 -0.000 0.000 0.264 28 E C -0.752 175.825 176.600 -0.039 0.000 0.923 28 E CA -1.093 55.239 56.400 -0.114 0.000 0.796 28 E CB 1.885 31.546 29.700 -0.065 0.000 1.262 28 E HN 0.402 nan 8.360 nan 0.000 0.428 29 H N 0.824 119.895 119.070 0.002 0.000 2.639 29 H HA 0.215 4.771 4.556 -0.000 0.000 0.373 29 H C 0.039 175.358 175.328 -0.015 0.000 1.372 29 H CA 0.153 56.206 56.048 0.008 0.000 1.448 29 H CB 0.533 30.298 29.762 0.005 0.000 1.544 29 H HN 0.152 nan 8.280 nan 0.000 0.615 30 R N 1.148 121.714 120.500 0.109 0.000 2.297 30 R HA 0.162 4.502 4.340 -0.000 0.000 0.308 30 R C -0.260 176.011 176.300 -0.049 0.000 1.029 30 R CA -0.578 55.496 56.100 -0.044 0.000 0.929 30 R CB 0.735 30.903 30.300 -0.220 0.000 1.046 30 R HN 0.461 nan 8.270 nan 0.000 0.461 31 K N 2.624 122.987 120.400 -0.062 0.000 2.310 31 K HA 0.193 4.513 4.320 -0.000 0.000 0.290 31 K C -0.666 175.889 176.600 -0.075 0.000 1.077 31 K CA -0.231 56.027 56.287 -0.048 0.000 0.922 31 K CB 1.190 33.669 32.500 -0.036 0.000 1.057 31 K HN 0.205 nan 8.250 nan 0.000 0.479 32 V N 3.654 123.532 119.914 -0.061 0.000 2.459 32 V HA 0.048 4.168 4.120 -0.000 0.000 0.295 32 V C 0.706 176.777 176.094 -0.039 0.000 1.029 32 V CA -0.677 61.585 62.300 -0.062 0.000 0.874 32 V CB 1.495 33.283 31.823 -0.059 0.000 0.985 32 V HN 0.718 nan 8.190 nan 0.000 0.438 33 E N 1.985 122.164 120.200 -0.036 0.000 2.070 33 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 33 E C 0.540 177.129 176.600 -0.019 0.000 1.004 33 E CA 1.544 57.930 56.400 -0.024 0.000 0.805 33 E CB 0.069 29.756 29.700 -0.022 0.000 0.744 33 E HN 0.810 nan 8.360 nan 0.000 0.451 34 D N -5.101 115.288 120.400 -0.020 0.000 2.959 34 D HA 0.195 4.835 4.640 -0.000 0.000 0.325 34 D C 0.430 176.722 176.300 -0.013 0.000 1.351 34 D CA 0.320 54.311 54.000 -0.014 0.000 0.734 34 D CB 0.146 40.940 40.800 -0.009 0.000 1.303 34 D HN 0.259 nan 8.370 nan 0.000 0.450 35 G N 0.901 109.696 108.800 -0.008 0.000 2.527 35 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 35 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 35 G C 0.531 175.429 174.900 -0.003 0.000 1.177 35 G CA 1.329 46.426 45.100 -0.005 0.000 0.695 35 G HN 1.254 nan 8.290 nan 0.000 0.517 36 D N -1.897 118.499 120.400 -0.006 0.000 2.704 36 D HA -0.254 4.386 4.640 -0.000 0.000 0.186 36 D C 2.004 178.308 176.300 0.007 0.000 0.957 36 D CA 2.617 56.616 54.000 -0.002 0.000 1.011 36 D CB -1.675 39.125 40.800 0.000 0.000 1.064 36 D HN 1.766 nan 8.370 nan 0.000 0.453 37 V N -0.779 119.139 119.914 0.006 0.000 2.363 37 V HA -0.188 3.932 4.120 -0.000 0.000 0.254 37 V C 1.698 177.811 176.094 0.032 0.000 1.074 37 V CA 1.429 63.738 62.300 0.015 0.000 1.069 37 V CB -1.016 30.813 31.823 0.010 0.000 0.659 37 V HN 0.399 nan 8.190 nan 0.000 0.455 38 I N 2.252 122.837 120.570 0.024 0.000 2.919 38 I HA 0.358 4.528 4.170 -0.000 0.000 0.299 38 I C 0.439 176.640 176.117 0.140 0.000 1.221 38 I CA 1.320 62.651 61.300 0.053 0.000 1.424 38 I CB -1.277 36.697 38.000 -0.043 0.000 1.358 38 I HN 0.592 nan 8.210 nan 0.000 0.551 39 A N 4.970 127.928 122.820 0.230 0.000 2.574 39 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 39 A C -0.212 177.494 177.584 0.203 0.000 1.062 39 A CA 0.016 52.175 52.037 0.203 0.000 0.686 39 A CB 1.856 20.911 19.000 0.092 0.000 1.285 39 A HN 0.847 nan 8.150 nan 0.000 0.403 40 G N -0.562 108.235 108.800 -0.004 0.000 2.788 40 G HA2 0.712 4.672 3.960 -0.000 0.000 0.293 40 G HA3 0.712 4.672 3.960 -0.000 0.000 0.293 40 G C -1.026 173.746 174.900 -0.213 0.000 1.392 40 G CA -0.326 44.621 45.100 -0.254 0.000 0.810 40 G HN 0.901 nan 8.290 nan 0.000 0.508 41 T N 0.075 114.488 114.554 -0.236 0.000 2.863 41 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 41 T C -0.256 174.348 174.700 -0.160 0.000 1.009 41 T CA -0.350 61.660 62.100 -0.150 0.000 0.989 41 T CB 1.900 70.711 68.868 -0.095 0.000 1.004 41 T HN 0.402 nan 8.240 nan 0.000 0.455 42 V N 4.239 124.087 119.914 -0.111 0.000 2.397 42 V HA 0.049 4.169 4.120 -0.000 0.000 0.262 42 V C 1.373 177.425 176.094 -0.069 0.000 1.047 42 V CA 0.086 62.332 62.300 -0.090 0.000 1.003 42 V CB 0.100 31.886 31.823 -0.062 0.000 1.037 42 V HN 0.862 nan 8.190 nan 0.000 0.480 43 V N 2.879 122.751 119.914 -0.071 0.000 2.302 43 V HA 0.057 4.177 4.120 -0.000 0.000 0.243 43 V C 0.766 176.839 176.094 -0.034 0.000 1.036 43 V CA 1.452 63.722 62.300 -0.049 0.000 1.020 43 V CB -0.150 31.645 31.823 -0.047 0.000 0.657 43 V HN 0.877 nan 8.190 nan 0.000 0.453 44 D N -2.068 118.313 120.400 -0.032 0.000 2.664 44 D HA 0.471 5.111 4.640 -0.000 0.000 0.292 44 D C -1.578 174.712 176.300 -0.017 0.000 1.214 44 D CA -0.404 53.584 54.000 -0.020 0.000 0.932 44 D CB 2.451 43.243 40.800 -0.014 0.000 1.420 44 D HN -0.124 nan 8.370 nan 0.000 0.471 45 I N 1.861 122.426 120.570 -0.009 0.000 2.468 45 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 45 I C 0.032 176.154 176.117 0.008 0.000 1.039 45 I CA -0.359 60.939 61.300 -0.003 0.000 1.074 45 I CB 1.318 39.316 38.000 -0.003 0.000 1.228 45 I HN 0.300 nan 8.210 nan 0.000 0.436 46 E N 3.191 123.398 120.200 0.012 0.000 2.316 46 E HA 0.424 4.774 4.350 -0.000 0.000 0.258 46 E C -1.081 175.555 176.600 0.060 0.000 0.952 46 E CA -0.885 55.534 56.400 0.033 0.000 0.818 46 E CB 2.202 31.912 29.700 0.017 0.000 1.260 46 E HN 0.518 nan 8.360 nan 0.000 0.416 47 H N 0.452 119.503 119.070 -0.031 0.000 2.504 47 H HA 0.195 4.751 4.556 -0.000 0.000 0.322 47 H C -1.315 173.982 175.328 -0.052 0.000 1.055 47 H CA -0.694 55.330 56.048 -0.039 0.000 1.231 47 H CB 0.889 30.630 29.762 -0.035 0.000 1.417 47 H HN 0.201 nan 8.280 nan 0.000 0.472 48 D N 5.886 125.996 120.400 -0.484 0.000 2.339 48 D HA 0.152 4.792 4.640 -0.000 0.000 0.241 48 D C -1.751 174.138 176.300 -0.684 0.000 1.183 48 D CA -2.584 51.148 54.000 -0.446 0.000 0.859 48 D CB 1.690 42.312 40.800 -0.296 0.000 1.067 48 D HN 0.446 nan 8.370 nan 0.000 0.484 49 P HA -0.082 nan 4.420 nan 0.000 0.221 49 P C 0.722 177.763 177.300 -0.432 0.000 1.145 49 P CA 0.915 63.794 63.100 -0.368 0.000 0.795 49 P CB 0.321 31.943 31.700 -0.130 0.000 0.775 50 A N -0.325 122.072 122.820 -0.705 0.000 2.016 50 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 50 A C 1.915 179.269 177.584 -0.385 0.000 1.162 50 A CA 0.987 52.518 52.037 -0.843 0.000 0.662 50 A CB -0.431 17.867 19.000 -1.170 0.000 0.812 50 A HN 0.150 nan 8.150 nan 0.000 0.450 51 R N -1.856 118.458 120.500 -0.309 0.000 2.509 51 R HA 0.310 4.650 4.340 -0.000 0.000 0.297 51 R C 0.598 176.822 176.300 -0.126 0.000 0.951 51 R CA 0.592 56.584 56.100 -0.179 0.000 1.103 51 R CB 0.332 30.541 30.300 -0.153 0.000 1.283 51 R HN 0.249 nan 8.270 nan 0.000 0.534 52 S N -0.259 115.342 115.700 -0.166 0.000 2.868 52 S HA -0.247 4.223 4.470 -0.000 0.000 0.270 52 S C 0.466 175.080 174.600 0.022 0.000 1.300 52 S CA 1.244 59.434 58.200 -0.016 0.000 1.362 52 S CB -0.907 62.323 63.200 0.051 0.000 1.685 52 S HN 0.664 nan 8.310 nan 0.000 0.682 53 A N 1.702 124.485 122.820 -0.061 0.000 2.256 53 A HA 0.784 5.104 4.320 -0.000 0.000 0.318 53 A C -1.907 175.661 177.584 -0.027 0.000 1.103 53 A CA -1.511 50.515 52.037 -0.020 0.000 0.860 53 A CB 0.474 19.454 19.000 -0.033 0.000 1.182 53 A HN 0.251 nan 8.150 nan 0.000 0.501 54 P HA 0.447 nan 4.420 nan 0.000 0.286 54 P C -0.844 176.441 177.300 -0.024 0.000 1.293 54 P CA -0.167 62.939 63.100 0.010 0.000 0.770 54 P CB 1.017 32.727 31.700 0.017 0.000 1.206 55 V N -1.249 118.655 119.914 -0.016 0.000 3.023 55 V HA 0.540 4.660 4.120 -0.000 0.000 0.294 55 V C -1.236 174.851 176.094 -0.012 0.000 1.324 55 V CA -0.769 61.517 62.300 -0.023 0.000 0.979 55 V CB 2.018 33.814 31.823 -0.045 0.000 1.093 55 V HN 0.831 nan 8.190 nan 0.000 0.434 56 A N 4.133 126.947 122.820 -0.010 0.000 2.304 56 A HA 0.939 5.259 4.320 -0.000 0.000 0.323 56 A C 0.052 177.624 177.584 -0.020 0.000 1.195 56 A CA 0.077 52.105 52.037 -0.015 0.000 0.826 56 A CB 1.355 20.345 19.000 -0.017 0.000 1.184 56 A HN 1.748 nan 8.150 nan 0.000 0.496 57 A N 2.256 125.060 122.820 -0.027 0.000 2.328 57 A HA 0.623 4.943 4.320 -0.000 0.000 0.284 57 A C -0.315 177.226 177.584 -0.072 0.000 1.160 57 A CA -0.245 51.772 52.037 -0.032 0.000 0.818 57 A CB 0.272 19.258 19.000 -0.023 0.000 1.087 57 A HN 1.109 nan 8.150 nan 0.000 0.504 58 V N 2.538 122.390 119.914 -0.103 0.000 2.789 58 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 58 V C -0.326 175.593 176.094 -0.291 0.000 1.073 58 V CA -0.636 61.517 62.300 -0.244 0.000 0.921 58 V CB 2.060 33.655 31.823 -0.381 0.000 1.009 58 V HN 0.974 nan 8.190 nan 0.000 0.426 59 E N 2.660 122.655 120.200 -0.342 0.000 2.185 59 E HA 0.509 4.859 4.350 -0.000 0.000 0.261 59 E C -1.321 175.104 176.600 -0.291 0.000 0.879 59 E CA -0.345 55.925 56.400 -0.216 0.000 0.756 59 E CB 1.827 31.475 29.700 -0.087 0.000 1.152 59 E HN 0.490 nan 8.360 nan 0.000 0.416 60 F N 1.028 120.981 119.950 0.005 0.000 2.284 60 F HA 0.149 4.676 4.527 -0.000 0.000 0.297 60 F C 1.929 177.731 175.800 0.003 0.000 1.215 60 F CA -0.235 57.767 58.000 0.004 0.000 1.120 60 F CB 0.490 39.493 39.000 0.005 0.000 1.426 60 F HN 0.495 nan 8.300 nan 0.000 0.514 61 E N 0.304 120.642 120.200 0.231 0.000 2.006 61 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 61 E C 1.356 178.014 176.600 0.096 0.000 0.993 61 E CA 1.332 57.803 56.400 0.118 0.000 0.808 61 E CB -0.338 29.419 29.700 0.095 0.000 0.764 61 E HN 0.610 nan 8.360 nan 0.000 0.449 62 D N -0.129 120.327 120.400 0.093 0.000 2.389 62 D HA -0.094 4.546 4.640 -0.000 0.000 0.250 62 D C 1.154 177.491 176.300 0.062 0.000 1.136 62 D CA 0.961 54.995 54.000 0.057 0.000 0.945 62 D CB 0.132 40.947 40.800 0.026 0.000 0.890 62 D HN 0.429 nan 8.370 nan 0.000 0.525 63 G N 0.556 109.407 108.800 0.085 0.000 2.258 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 63 G C -0.063 174.898 174.900 0.101 0.000 1.006 63 G CA 0.019 45.164 45.100 0.074 0.000 0.620 63 G HN 0.472 nan 8.290 nan 0.000 0.511 64 D N 0.500 120.985 120.400 0.142 0.000 2.493 64 D HA 0.461 5.101 4.640 -0.000 0.000 0.240 64 D C 0.630 177.094 176.300 0.272 0.000 1.142 64 D CA 0.622 54.733 54.000 0.186 0.000 0.872 64 D CB 0.395 41.283 40.800 0.148 0.000 1.173 64 D HN 0.433 nan 8.370 nan 0.000 0.467 65 R N 2.342 122.950 120.500 0.180 0.000 2.473 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.303 65 R C -1.520 174.860 176.300 0.133 0.000 1.002 65 R CA -0.645 55.535 56.100 0.132 0.000 0.884 65 R CB 0.655 30.994 30.300 0.065 0.000 1.173 65 R HN 0.406 nan 8.270 nan 0.000 0.464 66 R N 3.985 124.584 120.500 0.166 0.000 2.535 66 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 66 R C -0.858 175.507 176.300 0.109 0.000 1.090 66 R CA -0.748 55.436 56.100 0.141 0.000 0.930 66 R CB 1.853 32.260 30.300 0.179 0.000 1.223 66 R HN 0.439 nan 8.270 nan 0.000 0.441 67 L N 4.100 125.359 121.223 0.060 0.000 2.410 67 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 67 L C 0.214 177.112 176.870 0.046 0.000 1.152 67 L CA 0.212 55.072 54.840 0.034 0.000 0.855 67 L CB 0.371 42.436 42.059 0.011 0.000 1.129 67 L HN 0.523 nan 8.230 nan 0.000 0.463 68 I N 3.227 123.822 120.570 0.042 0.000 2.846 68 I HA 0.273 4.443 4.170 -0.000 0.000 0.307 68 I C -0.558 175.577 176.117 0.029 0.000 1.053 68 I CA -1.168 60.166 61.300 0.058 0.000 1.050 68 I CB 2.154 40.216 38.000 0.104 0.000 1.239 68 I HN 0.362 nan 8.210 nan 0.000 0.439 69 L N 6.027 127.269 121.223 0.032 0.000 2.597 69 L HA 0.261 4.601 4.340 -0.000 0.000 0.271 69 L C -0.091 176.794 176.870 0.026 0.000 1.157 69 L CA 0.096 54.945 54.840 0.015 0.000 0.928 69 L CB -0.095 41.973 42.059 0.015 0.000 1.216 69 L HN 0.563 nan 8.230 nan 0.000 0.481 70 A N 8.153 130.978 122.820 0.009 0.000 2.343 70 A HA 0.623 4.943 4.320 -0.000 0.000 0.305 70 A C -2.206 175.384 177.584 0.011 0.000 1.308 70 A CA -1.179 50.863 52.037 0.009 0.000 0.949 70 A CB -0.576 18.424 19.000 0.000 0.000 1.148 70 A HN 0.730 nan 8.150 nan 0.000 0.545 71 P HA 0.160 nan 4.420 nan 0.000 0.293 71 P C -0.121 177.185 177.300 0.010 0.000 1.298 71 P CA -0.489 62.622 63.100 0.018 0.000 0.757 71 P CB 0.498 32.212 31.700 0.024 0.000 1.262 72 E N -0.510 119.696 120.200 0.009 0.000 2.200 72 E HA 0.412 4.762 4.350 -0.000 0.000 0.283 72 E C 0.395 176.997 176.600 0.003 0.000 1.015 72 E CA 0.019 56.422 56.400 0.005 0.000 0.819 72 E CB -0.356 29.347 29.700 0.004 0.000 1.081 72 E HN 0.678 nan 8.360 nan 0.000 0.397 73 G N 2.799 111.599 108.800 0.000 0.000 2.184 73 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 73 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 73 G C -0.140 174.758 174.900 -0.004 0.000 0.995 73 G CA -0.047 45.052 45.100 -0.002 0.000 0.651 73 G HN 0.482 nan 8.290 nan 0.000 0.511 74 V N 0.904 120.816 119.914 -0.004 0.000 2.509 74 V HA 0.779 4.899 4.120 -0.000 0.000 0.284 74 V C 1.006 177.094 176.094 -0.011 0.000 1.047 74 V CA 0.431 62.726 62.300 -0.008 0.000 0.952 74 V CB 1.370 33.188 31.823 -0.008 0.000 0.988 74 V HN 0.791 nan 8.190 nan 0.000 0.469 75 G N 2.542 111.333 108.800 -0.015 0.000 2.714 75 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 75 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 75 G C -0.984 173.903 174.900 -0.021 0.000 1.308 75 G CA -0.761 44.330 45.100 -0.016 0.000 0.964 75 G HN 0.501 nan 8.290 nan 0.000 0.484 76 V N 0.912 120.814 119.914 -0.020 0.000 2.479 76 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 76 V C 1.488 177.567 176.094 -0.025 0.000 1.031 76 V CA 1.859 64.144 62.300 -0.024 0.000 1.038 76 V CB 0.292 32.103 31.823 -0.020 0.000 0.981 76 V HN 1.890 nan 8.190 nan 0.000 0.478 77 G N 4.049 112.830 108.800 -0.032 0.000 2.278 77 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.210 77 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.210 77 G C 0.008 174.889 174.900 -0.032 0.000 1.000 77 G CA -0.059 45.023 45.100 -0.030 0.000 0.635 77 G HN 0.655 nan 8.290 nan 0.000 0.495 78 D N 0.793 121.174 120.400 -0.032 0.000 2.352 78 D HA 0.489 5.129 4.640 -0.000 0.000 0.238 78 D C 0.512 176.788 176.300 -0.040 0.000 1.286 78 D CA 0.453 54.435 54.000 -0.030 0.000 0.923 78 D CB 0.575 41.359 40.800 -0.026 0.000 1.146 78 D HN 0.503 nan 8.370 nan 0.000 0.471 79 E N -0.170 120.010 120.200 -0.033 0.000 2.248 79 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 79 E C -1.264 175.321 176.600 -0.026 0.000 0.877 79 E CA -0.594 55.784 56.400 -0.036 0.000 0.759 79 E CB 0.969 30.656 29.700 -0.022 0.000 1.182 79 E HN 0.256 nan 8.360 nan 0.000 0.418 80 L N 2.694 123.898 121.223 -0.031 0.000 2.341 80 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 80 L C -0.564 176.329 176.870 0.038 0.000 1.009 80 L CA -0.862 53.976 54.840 -0.002 0.000 0.819 80 L CB 2.158 44.212 42.059 -0.009 0.000 1.323 80 L HN 0.539 nan 8.230 nan 0.000 0.425 81 Q N 1.043 120.875 119.800 0.053 0.000 2.372 81 Q HA 0.654 4.994 4.340 -0.000 0.000 0.273 81 Q C -1.561 174.477 176.000 0.064 0.000 1.078 81 Q CA -0.744 55.102 55.803 0.071 0.000 0.806 81 Q CB 3.486 32.248 28.738 0.040 0.000 1.332 81 Q HN 0.295 nan 8.270 nan 0.000 0.435 82 V N 1.273 121.231 119.914 0.072 0.000 2.444 82 V HA 0.947 5.067 4.120 -0.000 0.000 0.294 82 V C 0.164 176.254 176.094 -0.007 0.000 1.022 82 V CA -0.189 62.123 62.300 0.020 0.000 0.850 82 V CB 1.193 33.030 31.823 0.022 0.000 0.992 82 V HN 0.966 nan 8.190 nan 0.000 0.426 83 G N 2.795 111.581 108.800 -0.023 0.000 2.359 83 G HA2 0.253 4.213 3.960 -0.000 0.000 0.293 83 G HA3 0.253 4.213 3.960 -0.000 0.000 0.293 83 G C 0.016 174.907 174.900 -0.014 0.000 1.300 83 G CA 0.007 45.096 45.100 -0.019 0.000 0.888 83 G HN 0.451 nan 8.290 nan 0.000 0.541 84 V N 0.605 120.515 119.914 -0.008 0.000 2.358 84 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 84 V C 2.545 178.640 176.094 0.001 0.000 1.047 84 V CA 2.631 64.930 62.300 -0.002 0.000 1.035 84 V CB -0.495 31.328 31.823 0.001 0.000 0.658 84 V HN 1.114 nan 8.190 nan 0.000 0.452 85 S N 0.301 116.002 115.700 0.001 0.000 2.679 85 S HA 0.561 5.031 4.470 -0.000 0.000 0.233 85 S C 0.638 175.240 174.600 0.003 0.000 0.951 85 S CA 0.113 58.314 58.200 0.002 0.000 0.973 85 S CB -0.286 62.915 63.200 0.002 0.000 0.778 85 S HN 0.511 nan 8.310 nan 0.000 0.477 86 A N 1.638 124.459 122.820 0.002 0.000 2.407 86 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 86 A C 0.461 178.046 177.584 0.003 0.000 1.082 86 A CA -0.450 51.589 52.037 0.004 0.000 0.785 86 A CB 0.129 19.130 19.000 0.001 0.000 1.020 86 A HN 0.567 nan 8.150 nan 0.000 0.489 87 E N 1.094 121.297 120.200 0.005 0.000 2.398 87 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 87 E C -0.511 176.091 176.600 0.003 0.000 1.046 87 E CA -0.228 56.174 56.400 0.003 0.000 0.908 87 E CB 0.289 29.991 29.700 0.004 0.000 0.963 87 E HN 0.529 nan 8.360 nan 0.000 0.431 88 I N 3.836 124.407 120.570 0.002 0.000 2.330 88 I HA 0.104 4.274 4.170 -0.000 0.000 0.280 88 I C 0.164 176.283 176.117 0.004 0.000 1.069 88 I CA -0.101 61.200 61.300 0.003 0.000 1.873 88 I CB -0.523 37.477 38.000 0.002 0.000 1.476 88 I HN 0.303 nan 8.210 nan 0.000 0.813 89 A N 4.101 126.923 122.820 0.004 0.000 2.337 89 A HA 0.749 5.069 4.320 -0.000 0.000 0.331 89 A C -2.565 175.022 177.584 0.006 0.000 1.137 89 A CA -1.865 50.175 52.037 0.004 0.000 0.807 89 A CB 0.643 19.645 19.000 0.002 0.000 1.250 89 A HN 0.121 nan 8.150 nan 0.000 0.468 90 P HA 0.248 nan 4.420 nan 0.000 0.261 90 P C 1.070 178.375 177.300 0.009 0.000 1.183 90 P CA 2.189 65.294 63.100 0.009 0.000 0.761 90 P CB 0.638 32.342 31.700 0.007 0.000 0.785 91 G N 2.864 111.673 108.800 0.015 0.000 2.317 91 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 91 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 91 G C 0.203 175.113 174.900 0.016 0.000 1.042 91 G CA -0.439 44.672 45.100 0.019 0.000 0.623 91 G HN 0.542 nan 8.290 nan 0.000 0.509 92 N N 2.158 120.863 118.700 0.009 0.000 2.440 92 N HA 0.441 5.180 4.740 -0.000 0.000 0.265 92 N C -0.019 175.478 175.510 -0.021 0.000 1.239 92 N CA 0.885 53.937 53.050 0.003 0.000 0.909 92 N CB 0.898 39.388 38.487 0.005 0.000 1.066 92 N HN 0.289 nan 8.380 nan 0.000 0.474 93 T N 3.730 118.253 114.554 -0.052 0.000 2.743 93 T HA 0.570 4.920 4.350 -0.000 0.000 0.293 93 T C 0.151 174.773 174.700 -0.129 0.000 0.945 93 T CA -0.549 61.459 62.100 -0.154 0.000 1.030 93 T CB -0.247 68.429 68.868 -0.319 0.000 0.912 93 T HN 0.405 nan 8.240 nan 0.000 0.483 94 L N 1.381 122.541 121.223 -0.106 0.000 2.622 94 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 94 L C -3.020 173.832 176.870 -0.031 0.000 0.996 94 L CA -2.879 51.926 54.840 -0.058 0.000 0.858 94 L CB 1.690 43.736 42.059 -0.023 0.000 1.449 94 L HN 0.215 nan 8.230 nan 0.000 0.411 95 P HA 0.078 nan 4.420 nan 0.000 0.268 95 P C 0.812 178.133 177.300 0.034 0.000 1.208 95 P CA -0.155 62.953 63.100 0.014 0.000 0.777 95 P CB 1.061 32.772 31.700 0.019 0.000 0.875 96 L N 1.863 123.105 121.223 0.032 0.000 2.079 96 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 96 L C 2.700 179.633 176.870 0.104 0.000 1.081 96 L CA 2.163 57.022 54.840 0.031 0.000 0.752 96 L CB -1.195 40.846 42.059 -0.029 0.000 0.896 96 L HN 0.408 nan 8.230 nan 0.000 0.433 97 A N -0.222 122.663 122.820 0.108 0.000 1.940 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 97 A C 2.191 179.928 177.584 0.256 0.000 1.176 97 A CA 1.612 53.792 52.037 0.238 0.000 0.631 97 A CB -0.330 18.744 19.000 0.123 0.000 0.814 97 A HN 0.391 nan 8.150 nan 0.000 0.446 98 E N -0.094 120.182 120.200 0.126 0.000 2.274 98 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 98 E C 0.355 176.985 176.600 0.050 0.000 0.996 98 E CA 0.175 56.611 56.400 0.060 0.000 0.840 98 E CB -0.260 29.460 29.700 0.033 0.000 0.772 98 E HN 0.477 nan 8.360 nan 0.000 0.491 99 I N 4.496 125.131 120.570 0.107 0.000 2.471 99 I HA 0.068 4.238 4.170 -0.000 0.000 0.286 99 I C -1.955 174.209 176.117 0.078 0.000 1.079 99 I CA -2.376 58.978 61.300 0.090 0.000 1.398 99 I CB -0.107 37.955 38.000 0.103 0.000 1.403 99 I HN -0.191 nan 8.210 nan 0.000 0.530 100 P HA 0.109 nan 4.420 nan 0.000 0.272 100 P C -0.283 177.035 177.300 0.031 0.000 1.223 100 P CA -0.337 62.737 63.100 -0.044 0.000 0.784 100 P CB 0.778 32.458 31.700 -0.033 0.000 0.923 101 E N 0.410 120.621 120.200 0.018 0.000 2.418 101 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 101 E C 1.152 177.780 176.600 0.046 0.000 1.070 101 E CA 0.564 57.013 56.400 0.082 0.000 0.931 101 E CB -0.234 29.512 29.700 0.077 0.000 0.954 101 E HN 0.796 nan 8.360 nan 0.000 0.439 102 G N 1.095 109.924 108.800 0.048 0.000 2.148 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 102 G C 0.060 174.975 174.900 0.025 0.000 0.981 102 G CA 0.195 45.312 45.100 0.029 0.000 0.670 102 G HN 0.341 nan 8.290 nan 0.000 0.528 103 V N 1.040 120.974 119.914 0.032 0.000 2.394 103 V HA 0.469 4.589 4.120 -0.000 0.000 0.282 103 V C -1.706 174.404 176.094 0.027 0.000 1.031 103 V CA -1.889 60.427 62.300 0.027 0.000 0.881 103 V CB 1.736 33.575 31.823 0.028 0.000 0.982 103 V HN 0.070 nan 8.190 nan 0.000 0.451 104 P HA 0.225 nan 4.420 nan 0.000 0.267 104 P C -0.751 176.566 177.300 0.028 0.000 1.209 104 P CA 0.330 63.443 63.100 0.022 0.000 0.763 104 P CB 0.681 32.392 31.700 0.018 0.000 0.816 105 V N 3.665 123.599 119.914 0.033 0.000 3.007 105 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 105 V C 0.155 176.282 176.094 0.055 0.000 1.120 105 V CA -0.404 61.922 62.300 0.044 0.000 0.980 105 V CB 2.279 34.130 31.823 0.047 0.000 1.033 105 V HN 0.824 nan 8.190 nan 0.000 0.429 106 C N 1.210 120.552 119.300 0.070 0.000 3.108 106 C HA 0.776 5.236 4.460 -0.000 0.000 0.321 106 C C 0.418 175.479 174.990 0.119 0.000 1.357 106 C CA -0.981 58.087 59.018 0.083 0.000 1.562 106 C CB 1.232 29.011 27.740 0.065 0.000 2.003 106 C HN 1.025 nan 8.230 nan 0.000 0.460 107 N N -0.103 118.663 118.700 0.110 0.000 2.688 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.258 107 N C -0.466 175.149 175.510 0.174 0.000 1.016 107 N CA 0.709 53.820 53.050 0.102 0.000 0.747 107 N CB -0.961 37.591 38.487 0.108 0.000 0.895 107 N HN 0.778 nan 8.380 nan 0.000 0.543 108 V N 1.024 121.050 119.914 0.186 0.000 2.614 108 V HA 0.119 4.239 4.120 -0.000 0.000 0.291 108 V C 1.091 177.310 176.094 0.209 0.000 1.049 108 V CA -0.355 62.082 62.300 0.229 0.000 1.038 108 V CB 1.199 33.176 31.823 0.256 0.000 0.980 108 V HN 0.254 nan 8.190 nan 0.000 0.481 109 E N 2.141 122.453 120.200 0.187 0.000 2.338 109 E HA 0.115 4.465 4.350 -0.000 0.000 0.272 109 E C 0.698 177.401 176.600 0.172 0.000 1.029 109 E CA -0.063 56.406 56.400 0.115 0.000 0.872 109 E CB 1.129 30.900 29.700 0.119 0.000 1.015 109 E HN 0.673 nan 8.360 nan 0.000 0.417 110 S N 1.887 117.639 115.700 0.087 0.000 2.496 110 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 110 S C 0.444 175.124 174.600 0.133 0.000 0.996 110 S CA 0.309 58.642 58.200 0.223 0.000 0.927 110 S CB 0.308 63.513 63.200 0.009 0.000 0.774 110 S HN 0.427 nan 8.310 nan 0.000 0.524 111 S N 1.346 117.086 115.700 0.068 0.000 2.543 111 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 111 S C -3.211 171.414 174.600 0.041 0.000 1.148 111 S CA -1.401 56.828 58.200 0.048 0.000 0.914 111 S CB 1.813 65.030 63.200 0.027 0.000 1.096 111 S HN 0.061 nan 8.310 nan 0.000 0.471 112 P HA 0.311 nan 4.420 nan 0.000 0.268 112 P C 0.989 178.307 177.300 0.029 0.000 1.204 112 P CA 1.327 64.450 63.100 0.039 0.000 0.768 112 P CB 0.574 32.292 31.700 0.031 0.000 0.842 113 G N 3.937 112.759 108.800 0.036 0.000 2.308 113 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 113 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 113 G C 0.801 175.709 174.900 0.013 0.000 1.032 113 G CA 0.542 45.656 45.100 0.024 0.000 0.623 113 G HN 0.563 nan 8.290 nan 0.000 0.506 114 D N 0.759 121.160 120.400 0.002 0.000 2.221 114 D HA 0.286 4.926 4.640 -0.000 0.000 0.204 114 D C 2.001 178.270 176.300 -0.051 0.000 0.982 114 D CA 2.020 56.003 54.000 -0.028 0.000 0.857 114 D CB -0.905 39.867 40.800 -0.046 0.000 0.934 114 D HN 1.939 nan 8.370 nan 0.000 0.475 115 G N -1.219 107.558 108.800 -0.037 0.000 2.140 115 G HA2 0.264 4.224 3.960 -0.000 0.000 0.211 115 G HA3 0.264 4.224 3.960 -0.000 0.000 0.211 115 G C 0.643 175.338 174.900 -0.342 0.000 1.013 115 G CA 0.220 45.248 45.100 -0.120 0.000 0.705 115 G HN 1.400 nan 8.290 nan 0.000 0.508 116 G N -1.634 107.027 108.800 -0.233 0.000 2.675 116 G HA2 0.393 4.353 3.960 -0.000 0.000 0.686 116 G HA3 0.393 4.353 3.960 -0.000 0.000 0.686 116 G C -0.013 174.749 174.900 -0.229 0.000 1.215 116 G CA 0.429 45.376 45.100 -0.256 0.000 0.777 116 G HN 0.968 nan 8.290 nan 0.000 0.638 117 K N -0.334 119.914 120.400 -0.252 0.000 3.055 117 K HA 0.147 4.467 4.320 -0.000 0.000 0.190 117 K C 0.514 176.855 176.600 -0.431 0.000 1.786 117 K CA 0.486 56.509 56.287 -0.440 0.000 1.423 117 K CB 0.219 32.257 32.500 -0.770 0.000 2.075 117 K HN 0.424 nan 8.250 nan 0.000 0.629 118 F N 1.953 121.898 119.950 -0.009 0.000 2.377 118 F HA 0.544 5.071 4.527 -0.000 0.000 0.328 118 F C 0.664 176.466 175.800 0.003 0.000 1.094 118 F CA -0.484 57.516 58.000 -0.001 0.000 1.093 118 F CB 1.154 40.157 39.000 0.004 0.000 1.214 118 F HN 0.206 nan 8.300 nan 0.000 0.518 119 A N 2.470 125.415 122.820 0.208 0.000 1.977 119 A HA -0.175 4.145 4.320 -0.000 0.000 0.256 119 A C 0.726 178.351 177.584 0.069 0.000 1.365 119 A CA 0.412 52.518 52.037 0.114 0.000 0.721 119 A CB -1.093 17.972 19.000 0.107 0.000 1.192 119 A HN 0.894 nan 8.150 nan 0.000 0.289 120 R N -0.163 120.362 120.500 0.041 0.000 2.573 120 R HA 0.383 4.723 4.340 -0.000 0.000 0.224 120 R C 1.019 177.319 176.300 0.000 0.000 0.904 120 R CA 0.608 56.714 56.100 0.009 0.000 0.995 120 R CB 0.219 30.507 30.300 -0.020 0.000 1.430 120 R HN 1.247 nan 8.270 nan 0.000 0.631 121 A N 1.442 124.266 122.820 0.007 0.000 2.280 121 A HA 0.353 4.673 4.320 -0.000 0.000 0.268 121 A C 0.204 177.790 177.584 0.004 0.000 1.111 121 A CA -0.211 51.826 52.037 0.000 0.000 0.814 121 A CB 0.291 19.295 19.000 0.007 0.000 1.093 121 A HN 0.152 nan 8.150 nan 0.000 0.498 122 S N 0.154 115.854 115.700 -0.000 0.000 2.998 122 S HA 0.297 4.767 4.470 -0.000 0.000 0.348 122 S C 1.358 175.960 174.600 0.004 0.000 1.210 122 S CA 1.172 59.373 58.200 0.001 0.000 1.118 122 S CB -0.711 62.488 63.200 -0.001 0.000 0.832 122 S HN 2.204 nan 8.310 nan 0.000 0.516 123 G N 1.904 110.706 108.800 0.004 0.000 2.258 123 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.274 123 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.274 123 G C 0.307 175.213 174.900 0.010 0.000 1.021 123 G CA 0.470 45.574 45.100 0.006 0.000 0.798 123 G HN 1.239 nan 8.290 nan 0.000 0.507 124 V N -2.644 117.280 119.914 0.015 0.000 3.463 124 V HA 0.976 5.096 4.120 -0.000 0.000 0.302 124 V C -0.025 176.083 176.094 0.024 0.000 1.097 124 V CA -0.425 61.887 62.300 0.021 0.000 1.003 124 V CB 1.785 33.624 31.823 0.027 0.000 1.229 124 V HN 1.465 nan 8.190 nan 0.000 0.444 125 N N -1.433 117.283 118.700 0.027 0.000 3.452 125 N HA 0.656 5.396 4.740 -0.000 0.000 0.231 125 N C -0.865 174.661 175.510 0.027 0.000 1.264 125 N CA -0.302 52.766 53.050 0.030 0.000 0.928 125 N CB 1.192 39.693 38.487 0.023 0.000 1.547 125 N HN 1.143 nan 8.380 nan 0.000 0.509 126 A N 0.129 122.967 122.820 0.030 0.000 2.378 126 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 126 A C -0.729 176.861 177.584 0.009 0.000 1.250 126 A CA -0.153 51.892 52.037 0.014 0.000 0.915 126 A CB 1.076 20.088 19.000 0.020 0.000 1.402 126 A HN 0.708 nan 8.150 nan 0.000 0.502 127 Q N -0.761 119.038 119.800 -0.003 0.000 2.296 127 Q HA 0.448 4.788 4.340 -0.000 0.000 0.254 127 Q C -2.025 173.973 176.000 -0.003 0.000 0.936 127 Q CA -0.333 55.471 55.803 0.002 0.000 0.834 127 Q CB 1.423 30.160 28.738 -0.001 0.000 1.340 127 Q HN 0.650 nan 8.270 nan 0.000 0.428 128 L N 5.572 126.802 121.223 0.011 0.000 2.325 128 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 128 L C -0.517 176.368 176.870 0.025 0.000 1.089 128 L CA 0.693 55.540 54.840 0.011 0.000 0.836 128 L CB 0.076 42.160 42.059 0.041 0.000 1.184 128 L HN 0.994 nan 8.230 nan 0.000 0.444 129 L N 2.761 123.987 121.223 0.005 0.000 2.269 129 L HA 0.194 4.534 4.340 -0.000 0.000 0.200 129 L C 0.537 177.431 176.870 0.039 0.000 1.069 129 L CA 0.449 55.299 54.840 0.017 0.000 0.804 129 L CB -0.071 41.987 42.059 -0.001 0.000 0.987 129 L HN 0.572 nan 8.230 nan 0.000 0.468 130 T N -2.156 112.404 114.554 0.010 0.000 2.930 130 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 130 T C -1.350 173.331 174.700 -0.033 0.000 1.052 130 T CA -0.485 61.632 62.100 0.027 0.000 1.017 130 T CB 2.289 71.156 68.868 -0.001 0.000 1.137 130 T HN -0.009 nan 8.240 nan 0.000 0.511 131 H N -0.017 119.052 119.070 -0.003 0.000 2.821 131 H HA 0.721 5.277 4.556 -0.000 0.000 0.373 131 H C -0.825 174.503 175.328 -0.001 0.000 1.165 131 H CA -0.308 55.739 56.048 -0.001 0.000 1.154 131 H CB 1.804 31.566 29.762 -0.000 0.000 1.765 131 H HN 0.564 nan 8.280 nan 0.000 0.549 132 D N -0.160 120.292 120.400 0.087 0.000 2.725 132 D HA 0.138 4.778 4.640 -0.000 0.000 0.292 132 D C 0.186 176.515 176.300 0.050 0.000 1.288 132 D CA -0.505 53.528 54.000 0.054 0.000 0.784 132 D CB 1.546 42.354 40.800 0.014 0.000 1.308 132 D HN 0.597 nan 8.370 nan 0.000 0.429 133 R N 0.031 120.552 120.500 0.035 0.000 2.200 133 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 133 R C 1.361 177.671 176.300 0.016 0.000 1.033 133 R CA 0.664 56.781 56.100 0.029 0.000 1.000 133 R CB 0.287 30.600 30.300 0.023 0.000 0.906 133 R HN 0.290 nan 8.270 nan 0.000 0.462 134 N N -0.116 118.589 118.700 0.008 0.000 2.511 134 N HA 0.016 4.756 4.740 -0.000 0.000 0.190 134 N C 0.480 175.984 175.510 -0.010 0.000 1.037 134 N CA 0.399 53.450 53.050 0.001 0.000 0.895 134 N CB 0.377 38.864 38.487 0.001 0.000 1.149 134 N HN -0.060 nan 8.380 nan 0.000 0.437 135 V N 0.135 120.037 119.914 -0.019 0.000 3.177 135 V HA 0.815 4.935 4.120 -0.000 0.000 0.319 135 V C -1.437 174.611 176.094 -0.077 0.000 1.125 135 V CA -0.682 61.595 62.300 -0.037 0.000 1.029 135 V CB 1.803 33.608 31.823 -0.031 0.000 1.119 135 V HN 0.262 nan 8.190 nan 0.000 0.452 136 A N 3.352 126.112 122.820 -0.099 0.000 2.550 136 A HA 0.622 4.942 4.320 -0.000 0.000 0.282 136 A C -1.344 176.168 177.584 -0.121 0.000 1.071 136 A CA -0.317 51.617 52.037 -0.172 0.000 0.838 136 A CB 1.144 20.024 19.000 -0.200 0.000 1.361 136 A HN 0.818 nan 8.150 nan 0.000 0.408 137 V N 3.332 123.183 119.914 -0.106 0.000 2.385 137 V HA 0.394 4.514 4.120 -0.000 0.000 0.269 137 V C 0.090 176.138 176.094 -0.077 0.000 1.043 137 V CA -0.190 62.063 62.300 -0.079 0.000 0.906 137 V CB 1.183 32.973 31.823 -0.056 0.000 0.995 137 V HN 0.632 nan 8.190 nan 0.000 0.467 138 V N 5.115 124.977 119.914 -0.086 0.000 2.581 138 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 138 V C 0.044 176.085 176.094 -0.089 0.000 1.041 138 V CA -1.054 61.197 62.300 -0.081 0.000 0.907 138 V CB 1.981 33.749 31.823 -0.091 0.000 0.994 138 V HN 0.823 nan 8.190 nan 0.000 0.442 139 K N 4.441 124.802 120.400 -0.065 0.000 2.299 139 K HA 0.524 4.844 4.320 -0.000 0.000 0.268 139 K C -0.742 175.821 176.600 -0.063 0.000 1.075 139 K CA -0.469 55.781 56.287 -0.061 0.000 0.936 139 K CB 0.355 32.834 32.500 -0.035 0.000 1.228 139 K HN 0.600 nan 8.250 nan 0.000 0.454 140 L N 6.098 127.262 121.223 -0.098 0.000 2.439 140 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 140 L C -0.984 175.864 176.870 -0.037 0.000 1.179 140 L CA -1.677 53.109 54.840 -0.090 0.000 0.828 140 L CB 0.401 42.356 42.059 -0.173 0.000 1.106 140 L HN 0.565 nan 8.230 nan 0.000 0.467 141 P HA -0.237 nan 4.420 nan 0.000 0.218 141 P C 1.158 178.461 177.300 0.005 0.000 1.147 141 P CA 1.669 64.774 63.100 0.007 0.000 0.827 141 P CB 0.041 31.756 31.700 0.025 0.000 0.778 142 S N -2.235 113.466 115.700 0.000 0.000 2.561 142 S HA 0.253 4.723 4.470 -0.000 0.000 0.225 142 S C 1.754 176.349 174.600 -0.008 0.000 0.977 142 S CA 0.646 58.847 58.200 0.002 0.000 0.926 142 S CB -0.969 62.235 63.200 0.006 0.000 0.769 142 S HN 0.353 nan 8.310 nan 0.000 0.533 143 G N 0.936 109.725 108.800 -0.018 0.000 2.217 143 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 143 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 143 G C -0.106 174.774 174.900 -0.032 0.000 0.990 143 G CA 0.170 45.258 45.100 -0.020 0.000 0.627 143 G HN 0.703 nan 8.290 nan 0.000 0.522 144 E N 0.793 120.966 120.200 -0.044 0.000 2.415 144 E HA 0.364 4.714 4.350 -0.000 0.000 0.262 144 E C 0.561 177.115 176.600 -0.076 0.000 1.038 144 E CA -0.306 56.060 56.400 -0.056 0.000 0.921 144 E CB 0.122 29.782 29.700 -0.067 0.000 0.950 144 E HN 0.166 nan 8.360 nan 0.000 0.438 145 M N 4.044 123.604 119.600 -0.067 0.000 2.206 145 M HA 0.195 4.675 4.480 -0.000 0.000 0.353 145 M C -0.478 175.767 176.300 -0.093 0.000 1.242 145 M CA -0.571 54.686 55.300 -0.071 0.000 1.179 145 M CB 0.068 32.639 32.600 -0.048 0.000 1.374 145 M HN 0.200 nan 8.290 nan 0.000 0.427 146 K N 3.612 123.930 120.400 -0.137 0.000 2.276 146 K HA 0.281 4.601 4.320 -0.000 0.000 0.285 146 K C -0.342 176.185 176.600 -0.121 0.000 1.062 146 K CA -0.009 56.177 56.287 -0.169 0.000 0.918 146 K CB 0.637 32.943 32.500 -0.323 0.000 1.055 146 K HN 0.441 nan 8.250 nan 0.000 0.477 147 R N 4.582 125.031 120.500 -0.085 0.000 2.265 147 R HA 0.376 4.716 4.340 -0.000 0.000 0.314 147 R C -0.374 175.897 176.300 -0.049 0.000 1.053 147 R CA -0.397 55.667 56.100 -0.060 0.000 0.931 147 R CB 0.468 30.744 30.300 -0.040 0.000 1.024 147 R HN 0.458 nan 8.270 nan 0.000 0.457 148 L N 1.086 122.280 121.223 -0.048 0.000 2.333 148 L HA 0.299 4.639 4.340 -0.000 0.000 0.263 148 L C -0.234 176.624 176.870 -0.021 0.000 1.014 148 L CA -1.137 53.690 54.840 -0.023 0.000 0.820 148 L CB 2.209 44.258 42.059 -0.017 0.000 1.352 148 L HN 0.512 nan 8.230 nan 0.000 0.421 149 D N 3.317 123.718 120.400 0.002 0.000 2.371 149 D HA 0.071 4.711 4.640 -0.000 0.000 0.256 149 D C -1.617 174.679 176.300 -0.007 0.000 1.193 149 D CA -1.453 52.548 54.000 0.001 0.000 0.881 149 D CB 1.606 42.416 40.800 0.016 0.000 1.143 149 D HN 0.234 nan 8.370 nan 0.000 0.473 150 P HA -0.175 nan 4.420 nan 0.000 0.226 150 P C 0.943 178.245 177.300 0.003 0.000 1.146 150 P CA 0.741 63.824 63.100 -0.029 0.000 0.773 150 P CB 0.470 32.153 31.700 -0.028 0.000 0.772 151 Q N -0.397 119.410 119.800 0.012 0.000 2.432 151 Q HA 0.020 4.360 4.340 -0.000 0.000 0.205 151 Q C 0.199 176.215 176.000 0.026 0.000 0.945 151 Q CA 0.223 56.037 55.803 0.019 0.000 0.924 151 Q CB -0.939 27.809 28.738 0.017 0.000 1.016 151 Q HN 0.155 nan 8.270 nan 0.000 0.503 152 C N 2.516 121.836 119.300 0.033 0.000 2.629 152 C HA 0.279 4.739 4.460 -0.000 0.000 0.410 152 C C 0.481 175.505 174.990 0.057 0.000 1.339 152 C CA -0.636 58.414 59.018 0.054 0.000 1.810 152 C CB -0.652 27.131 27.740 0.071 0.000 2.549 152 C HN 0.400 nan 8.230 nan 0.000 0.589 153 R N 1.986 122.527 120.500 0.068 0.000 2.641 153 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 153 R C -0.073 176.275 176.300 0.081 0.000 1.074 153 R CA 0.042 56.161 56.100 0.032 0.000 1.133 153 R CB 0.540 30.827 30.300 -0.023 0.000 1.029 153 R HN 0.872 nan 8.270 nan 0.000 0.488 154 A N 0.998 123.823 122.820 0.009 0.000 2.577 154 A HA 0.354 4.674 4.320 -0.000 0.000 0.297 154 A C -0.892 176.695 177.584 0.005 0.000 1.060 154 A CA -0.732 51.356 52.037 0.085 0.000 0.697 154 A CB 1.819 20.875 19.000 0.093 0.000 1.281 154 A HN 0.541 nan 8.150 nan 0.000 0.402 155 T N 2.373 116.966 114.554 0.065 0.000 2.856 155 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 155 T C 0.350 175.075 174.700 0.043 0.000 0.980 155 T CA 0.138 62.260 62.100 0.037 0.000 1.091 155 T CB 0.197 69.125 68.868 0.099 0.000 0.936 155 T HN 0.413 nan 8.240 nan 0.000 0.503 156 I N 3.154 123.739 120.570 0.025 0.000 2.496 156 I HA 0.487 4.657 4.170 -0.000 0.000 0.285 156 I C 1.126 177.259 176.117 0.027 0.000 1.080 156 I CA 0.571 61.887 61.300 0.025 0.000 1.404 156 I CB 0.187 38.197 38.000 0.017 0.000 1.403 156 I HN 0.916 nan 8.210 nan 0.000 0.539 157 G N 4.342 113.158 108.800 0.027 0.000 2.479 157 G HA2 0.040 4.000 3.960 -0.000 0.000 0.686 157 G HA3 0.040 4.000 3.960 -0.000 0.000 0.686 157 G C -0.861 174.056 174.900 0.027 0.000 1.295 157 G CA -0.568 44.546 45.100 0.024 0.000 0.922 157 G HN 0.799 nan 8.290 nan 0.000 0.582 158 V N -1.661 118.266 119.914 0.022 0.000 2.716 158 V HA 0.821 4.941 4.120 -0.000 0.000 0.304 158 V C 1.034 177.140 176.094 0.021 0.000 1.053 158 V CA -0.848 61.465 62.300 0.021 0.000 0.984 158 V CB 1.488 33.320 31.823 0.015 0.000 1.021 158 V HN 1.343 nan 8.190 nan 0.000 0.467 159 V N 3.506 123.433 119.914 0.021 0.000 2.637 159 V HA 0.498 4.618 4.120 -0.000 0.000 0.296 159 V C 1.194 177.294 176.094 0.010 0.000 1.046 159 V CA 0.518 62.828 62.300 0.017 0.000 1.066 159 V CB 0.410 32.243 31.823 0.016 0.000 0.968 159 V HN 1.378 nan 8.190 nan 0.000 0.483 160 A N 3.781 126.606 122.820 0.007 0.000 2.364 160 A HA 0.539 4.859 4.320 -0.000 0.000 0.258 160 A C 1.633 179.218 177.584 0.002 0.000 1.131 160 A CA 0.368 52.408 52.037 0.004 0.000 0.800 160 A CB -0.684 18.318 19.000 0.004 0.000 1.086 160 A HN 2.274 nan 8.150 nan 0.000 0.508 161 G N -1.917 106.884 108.800 0.002 0.000 2.155 161 G HA2 0.043 4.003 3.960 -0.000 0.000 0.257 161 G HA3 0.043 4.003 3.960 -0.000 0.000 0.257 161 G C 0.906 175.802 174.900 -0.005 0.000 0.983 161 G CA 0.742 45.842 45.100 0.000 0.000 0.676 161 G HN 2.013 nan 8.290 nan 0.000 0.528 162 G N -1.054 107.744 108.800 -0.005 0.000 2.353 162 G HA2 0.511 4.471 3.960 -0.000 0.000 0.239 162 G HA3 0.511 4.471 3.960 -0.000 0.000 0.239 162 G C 1.409 176.301 174.900 -0.014 0.000 1.295 162 G CA 1.463 46.559 45.100 -0.007 0.000 0.884 162 G HN 1.929 nan 8.290 nan 0.000 0.537 163 G N 1.497 110.287 108.800 -0.017 0.000 2.159 163 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 163 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 163 G C 1.239 176.114 174.900 -0.042 0.000 0.986 163 G CA 0.758 45.843 45.100 -0.026 0.000 0.651 163 G HN 0.875 nan 8.290 nan 0.000 0.523 164 R N 0.091 120.565 120.500 -0.042 0.000 2.070 164 R HA -0.063 4.277 4.340 -0.000 0.000 0.233 164 R C 2.476 178.716 176.300 -0.100 0.000 1.137 164 R CA 2.205 58.265 56.100 -0.067 0.000 0.945 164 R CB -0.653 29.620 30.300 -0.046 0.000 0.845 164 R HN 0.314 nan 8.270 nan 0.000 0.430 165 T N 1.480 115.992 114.554 -0.069 0.000 2.849 165 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 165 T C 0.906 175.559 174.700 -0.078 0.000 1.066 165 T CA 1.617 63.676 62.100 -0.069 0.000 1.130 165 T CB -0.369 68.486 68.868 -0.021 0.000 0.864 165 T HN 0.395 nan 8.240 nan 0.000 0.481 166 D N 0.962 121.322 120.400 -0.066 0.000 2.158 166 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 166 D C 1.094 177.352 176.300 -0.071 0.000 0.995 166 D CA 1.154 55.121 54.000 -0.055 0.000 0.846 166 D CB -0.059 40.715 40.800 -0.043 0.000 0.941 166 D HN 0.392 nan 8.370 nan 0.000 0.456 167 K N 1.722 122.056 120.400 -0.109 0.000 2.211 167 K HA 0.228 4.548 4.320 -0.000 0.000 0.275 167 K C -2.445 174.040 176.600 -0.192 0.000 1.024 167 K CA -1.678 54.536 56.287 -0.122 0.000 0.887 167 K CB 1.447 33.877 32.500 -0.117 0.000 1.084 167 K HN -0.127 nan 8.250 nan 0.000 0.463 168 P HA -0.016 nan 4.420 nan 0.000 0.270 168 P C 0.173 177.383 177.300 -0.150 0.000 1.223 168 P CA -0.074 62.962 63.100 -0.107 0.000 0.785 168 P CB 0.421 32.120 31.700 -0.002 0.000 0.923 169 F N 0.382 120.335 119.950 0.005 0.000 2.293 169 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 169 F C 2.139 177.948 175.800 0.016 0.000 1.086 169 F CA 1.118 59.120 58.000 0.003 0.000 1.375 169 F CB -0.332 38.664 39.000 -0.008 0.000 1.045 169 F HN 0.050 nan 8.300 nan 0.000 0.516 170 V N -1.683 118.340 119.914 0.182 0.000 0.404 170 V HA -0.406 3.714 4.120 -0.000 0.000 0.091 170 V C 0.153 176.323 176.094 0.126 0.000 2.708 170 V CA 2.160 64.531 62.300 0.119 0.000 3.794 170 V CB -1.936 29.934 31.823 0.077 0.000 1.058 170 V HN 0.525 nan 8.190 nan 0.000 1.110 171 K N -0.729 119.765 120.400 0.157 0.000 2.527 171 K HA 0.890 5.210 4.320 -0.000 0.000 0.260 171 K C 0.571 177.253 176.600 0.137 0.000 0.937 171 K CA -0.184 56.182 56.287 0.132 0.000 0.826 171 K CB 2.326 34.893 32.500 0.111 0.000 1.359 171 K HN 0.452 nan 8.250 nan 0.000 0.434 172 A N 2.463 125.366 122.820 0.139 0.000 1.958 172 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 172 A C 1.997 179.678 177.584 0.161 0.000 1.178 172 A CA 2.359 54.514 52.037 0.196 0.000 0.642 172 A CB -1.452 17.677 19.000 0.214 0.000 0.816 172 A HN 0.993 nan 8.150 nan 0.000 0.453 173 G N 0.044 108.927 108.800 0.138 0.000 2.476 173 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 173 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 173 G C 1.434 176.452 174.900 0.196 0.000 1.164 173 G CA 1.168 46.359 45.100 0.152 0.000 0.768 173 G HN 0.572 nan 8.290 nan 0.000 0.560 174 N N 0.406 119.220 118.700 0.190 0.000 2.188 174 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 174 N C 2.109 177.623 175.510 0.007 0.000 1.018 174 N CA 0.709 53.888 53.050 0.214 0.000 0.858 174 N CB -0.227 38.426 38.487 0.277 0.000 0.989 174 N HN 0.179 nan 8.380 nan 0.000 0.426 175 K N 0.860 121.082 120.400 -0.296 0.000 2.025 175 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 175 K C 1.930 178.003 176.600 -0.880 0.000 1.049 175 K CA 1.046 56.801 56.287 -0.886 0.000 0.933 175 K CB -0.600 31.280 32.500 -1.033 0.000 0.714 175 K HN 0.306 nan 8.250 nan 0.000 0.438 176 H N 0.636 119.208 119.070 -0.830 0.000 2.292 176 H HA -0.183 4.372 4.556 -0.000 0.000 0.292 176 H C 1.947 177.058 175.328 -0.361 0.000 1.100 176 H CA 2.379 58.096 56.048 -0.551 0.000 1.238 176 H CB -0.274 29.390 29.762 -0.163 0.000 1.355 176 H HN 0.328 nan 8.280 nan 0.000 0.484 177 H N 0.084 118.919 119.070 -0.391 0.000 2.421 177 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 177 H C 2.346 177.525 175.328 -0.248 0.000 1.087 177 H CA 1.472 57.318 56.048 -0.337 0.000 1.330 177 H CB -0.088 29.600 29.762 -0.123 0.000 1.388 177 H HN 0.467 nan 8.280 nan 0.000 0.526 178 K N 0.315 120.635 120.400 -0.134 0.000 2.025 178 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 178 K C 2.121 178.622 176.600 -0.165 0.000 1.049 178 K CA 1.008 57.233 56.287 -0.104 0.000 0.933 178 K CB 0.052 32.492 32.500 -0.101 0.000 0.714 178 K HN -0.005 nan 8.250 nan 0.000 0.438 179 M N 1.539 120.948 119.600 -0.319 0.000 2.213 179 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 179 M C 1.925 178.153 176.300 -0.119 0.000 1.062 179 M CA 1.536 56.694 55.300 -0.238 0.000 1.105 179 M CB -0.123 32.269 32.600 -0.347 0.000 1.385 179 M HN 0.050 nan 8.290 nan 0.000 0.417 180 K N -0.362 119.934 120.400 -0.174 0.000 2.152 180 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 180 K C 0.884 177.460 176.600 -0.039 0.000 1.048 180 K CA 1.369 57.587 56.287 -0.115 0.000 0.933 180 K CB -0.085 32.294 32.500 -0.201 0.000 0.721 180 K HN 0.328 nan 8.250 nan 0.000 0.447 181 A N 1.206 124.017 122.820 -0.016 0.000 2.734 181 A HA 0.192 4.512 4.320 -0.000 0.000 0.279 181 A C -0.441 177.212 177.584 0.114 0.000 1.386 181 A CA -0.343 51.731 52.037 0.061 0.000 0.987 181 A CB -0.007 19.039 19.000 0.077 0.000 1.041 181 A HN 0.065 nan 8.150 nan 0.000 0.569 182 R N -1.797 118.742 120.500 0.065 0.000 2.710 182 R HA 0.381 4.721 4.340 -0.000 0.000 0.270 182 R C -0.121 176.210 176.300 0.053 0.000 1.021 182 R CA -0.263 55.892 56.100 0.093 0.000 0.889 182 R CB 1.231 31.565 30.300 0.056 0.000 1.243 182 R HN 0.202 nan 8.270 nan 0.000 0.464 183 G N 1.083 109.924 108.800 0.068 0.000 3.343 183 G HA2 0.354 4.314 3.960 -0.000 0.000 0.279 183 G HA3 0.354 4.314 3.960 -0.000 0.000 0.279 183 G C -0.666 174.294 174.900 0.100 0.000 0.919 183 G CA 0.157 45.295 45.100 0.063 0.000 1.812 183 G HN 0.311 nan 8.290 nan 0.000 0.584 184 T N 0.138 114.745 114.554 0.088 0.000 2.933 184 T HA 0.395 4.745 4.350 -0.000 0.000 0.305 184 T C -0.530 174.236 174.700 0.110 0.000 1.092 184 T CA -0.862 61.315 62.100 0.128 0.000 1.008 184 T CB 2.468 71.407 68.868 0.118 0.000 1.102 184 T HN 0.284 nan 8.240 nan 0.000 0.469 185 K N 1.533 122.012 120.400 0.132 0.000 2.276 185 K HA 0.513 4.833 4.320 -0.000 0.000 0.283 185 K C -1.672 175.033 176.600 0.176 0.000 1.044 185 K CA -0.550 55.760 56.287 0.039 0.000 0.944 185 K CB 0.538 33.043 32.500 0.008 0.000 1.012 185 K HN 0.680 nan 8.250 nan 0.000 0.472 186 W N 6.782 128.057 121.300 -0.041 0.000 3.256 186 W HA 0.407 5.067 4.660 -0.000 0.000 0.324 186 W C -2.231 174.273 176.519 -0.024 0.000 1.196 186 W CA -1.409 55.921 57.345 -0.024 0.000 1.206 186 W CB 1.140 30.584 29.460 -0.026 0.000 1.385 186 W HN 0.645 nan 8.180 nan 0.000 0.522 187 P HA 0.377 nan 4.420 nan 0.000 0.318 187 P C -1.188 175.736 177.300 -0.626 0.000 1.309 187 P CA -0.148 62.019 63.100 -1.556 0.000 0.736 187 P CB 0.872 31.741 31.700 -1.385 0.000 1.440 188 N N -0.934 117.490 118.700 -0.460 0.000 2.410 188 N HA 0.282 5.022 4.740 -0.000 0.000 0.287 188 N C -1.075 174.342 175.510 -0.155 0.000 1.044 188 N CA -0.361 52.571 53.050 -0.195 0.000 0.881 188 N CB 2.100 40.544 38.487 -0.072 0.000 1.405 188 N HN 0.048 nan 8.380 nan 0.000 0.490 189 V N 2.812 122.653 119.914 -0.122 0.000 2.406 189 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 189 V C 0.779 176.819 176.094 -0.091 0.000 1.043 189 V CA -0.699 61.539 62.300 -0.102 0.000 0.915 189 V CB 0.400 32.169 31.823 -0.090 0.000 0.988 189 V HN 0.425 nan 8.190 nan 0.000 0.466 190 R N 3.265 123.719 120.500 -0.077 0.000 2.522 190 R HA 0.219 4.559 4.340 -0.000 0.000 0.284 190 R C 1.648 177.874 176.300 -0.124 0.000 1.032 190 R CA 0.559 56.615 56.100 -0.073 0.000 1.049 190 R CB 0.241 30.517 30.300 -0.041 0.000 0.956 190 R HN 0.930 nan 8.270 nan 0.000 0.422 191 G N 1.596 110.255 108.800 -0.235 0.000 2.516 191 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.221 191 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.221 191 G C 1.002 175.838 174.900 -0.106 0.000 1.107 191 G CA 0.392 45.178 45.100 -0.523 0.000 0.747 191 G HN 0.437 nan 8.290 nan 0.000 0.567 192 V N 0.318 120.236 119.914 0.007 0.000 3.306 192 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 192 V C 2.670 178.769 176.094 0.009 0.000 1.149 192 V CA 1.325 63.651 62.300 0.042 0.000 1.143 192 V CB 0.277 32.093 31.823 -0.012 0.000 0.767 192 V HN 0.444 nan 8.190 nan 0.000 0.476 193 A N -0.805 122.005 122.820 -0.017 0.000 2.195 193 A HA 0.325 4.645 4.320 -0.000 0.000 0.210 193 A C 1.250 178.826 177.584 -0.013 0.000 1.165 193 A CA 0.149 52.175 52.037 -0.017 0.000 0.806 193 A CB -0.055 18.926 19.000 -0.032 0.000 0.847 193 A HN 0.449 nan 8.150 nan 0.000 0.482 194 M N 0.169 119.762 119.600 -0.013 0.000 2.159 194 M HA 0.222 4.702 4.480 -0.000 0.000 0.293 194 M C -0.091 176.224 176.300 0.025 0.000 1.186 194 M CA -0.247 55.055 55.300 0.002 0.000 1.073 194 M CB -0.084 32.519 32.600 0.005 0.000 1.419 194 M HN 0.144 nan 8.290 nan 0.000 0.490 195 N N -0.086 118.630 118.700 0.026 0.000 2.379 195 N HA 0.237 4.977 4.740 -0.000 0.000 0.260 195 N C 0.859 176.392 175.510 0.038 0.000 1.254 195 N CA 0.047 53.112 53.050 0.026 0.000 0.958 195 N CB 0.934 39.431 38.487 0.017 0.000 1.208 195 N HN 0.723 nan 8.380 nan 0.000 0.532 196 A N 0.591 123.428 122.820 0.027 0.000 1.883 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 196 A C 2.160 179.756 177.584 0.019 0.000 1.186 196 A CA 1.929 53.981 52.037 0.024 0.000 0.624 196 A CB -0.988 18.020 19.000 0.014 0.000 0.822 196 A HN 0.512 nan 8.150 nan 0.000 0.444 197 V N 0.358 120.281 119.914 0.014 0.000 2.392 197 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 197 V C 1.621 177.721 176.094 0.011 0.000 1.059 197 V CA 2.886 65.190 62.300 0.007 0.000 1.051 197 V CB -0.681 31.145 31.823 0.005 0.000 0.658 197 V HN 0.558 nan 8.190 nan 0.000 0.455 198 D N -1.240 119.179 120.400 0.032 0.000 2.347 198 D HA 0.110 4.750 4.640 -0.000 0.000 0.215 198 D C 0.514 176.880 176.300 0.111 0.000 0.976 198 D CA 1.007 55.038 54.000 0.052 0.000 0.884 198 D CB 0.038 40.867 40.800 0.048 0.000 0.915 198 D HN 0.829 nan 8.370 nan 0.000 0.526 199 H N -2.378 116.667 119.070 -0.042 0.000 3.093 199 H HA 0.074 4.630 4.556 -0.000 0.000 0.312 199 H C -2.138 173.131 175.328 -0.098 0.000 1.213 199 H CA -0.816 55.185 56.048 -0.079 0.000 1.366 199 H CB 1.479 31.206 29.762 -0.058 0.000 1.998 199 H HN -0.334 nan 8.280 nan 0.000 0.522 200 P HA -0.196 nan 4.420 nan 0.000 0.217 200 P C 1.022 178.317 177.300 -0.008 0.000 1.151 200 P CA 1.577 64.474 63.100 -0.338 0.000 0.849 200 P CB -0.006 31.332 31.700 -0.603 0.000 0.787 201 F N -0.210 119.874 119.950 0.225 0.000 2.811 201 F HA 0.141 4.668 4.527 -0.000 0.000 0.301 201 F C 2.008 177.854 175.800 0.077 0.000 1.151 201 F CA -0.638 57.462 58.000 0.165 0.000 1.412 201 F CB -0.296 38.834 39.000 0.216 0.000 1.113 201 F HN -0.068 nan 8.300 nan 0.000 0.579 202 G N 0.351 109.306 108.800 0.257 0.000 2.683 202 G HA2 0.386 4.346 3.960 -0.000 0.000 0.260 202 G HA3 0.386 4.346 3.960 -0.000 0.000 0.260 202 G C 0.554 175.487 174.900 0.054 0.000 1.238 202 G CA 0.127 45.303 45.100 0.126 0.000 0.934 202 G HN 0.495 nan 8.290 nan 0.000 0.534 203 G N -1.564 107.256 108.800 0.033 0.000 2.682 203 G HA2 0.471 4.431 3.960 -0.000 0.000 0.256 203 G HA3 0.471 4.431 3.960 -0.000 0.000 0.256 203 G C 0.783 175.684 174.900 0.002 0.000 1.333 203 G CA 0.639 45.749 45.100 0.017 0.000 0.904 203 G HN 2.912 nan 8.290 nan 0.000 0.569 204 G N -3.092 105.717 108.800 0.016 0.000 2.662 204 G HA2 0.440 4.400 3.960 -0.000 0.000 0.686 204 G HA3 0.440 4.400 3.960 -0.000 0.000 0.686 204 G C 1.170 176.109 174.900 0.064 0.000 1.271 204 G CA 0.704 45.829 45.100 0.042 0.000 0.816 204 G HN 2.350 nan 8.290 nan 0.000 0.608 205 G N -0.315 108.537 108.800 0.088 0.000 2.650 205 G HA2 0.410 4.370 3.960 -0.000 0.000 0.214 205 G HA3 0.410 4.370 3.960 -0.000 0.000 0.214 205 G C 0.789 175.730 174.900 0.068 0.000 1.136 205 G CA 1.597 46.735 45.100 0.064 0.000 0.789 205 G HN 1.195 nan 8.290 nan 0.000 0.536 206 R N -1.541 119.029 120.500 0.116 0.000 2.810 206 R HA 0.497 4.837 4.340 -0.000 0.000 0.266 206 R C -1.304 175.089 176.300 0.155 0.000 1.061 206 R CA -0.924 55.242 56.100 0.110 0.000 0.943 206 R CB 0.810 31.161 30.300 0.085 0.000 1.237 206 R HN -0.039 nan 8.270 nan 0.000 0.459 207 Q N 1.070 120.939 119.800 0.114 0.000 2.421 207 Q HA 0.256 4.596 4.340 -0.000 0.000 0.242 207 Q C -1.321 174.765 176.000 0.143 0.000 1.024 207 Q CA -0.256 55.600 55.803 0.088 0.000 0.891 207 Q CB 0.701 29.462 28.738 0.037 0.000 1.222 207 Q HN 0.706 nan 8.270 nan 0.000 0.483 208 H N 0.051 119.103 119.070 -0.030 0.000 3.094 208 H HA 0.465 5.021 4.556 -0.000 0.000 0.335 208 H C -3.089 172.198 175.328 -0.068 0.000 1.254 208 H CA -2.005 54.005 56.048 -0.064 0.000 1.240 208 H CB 1.089 30.823 29.762 -0.048 0.000 1.936 208 H HN 0.213 nan 8.280 nan 0.000 0.536 209 P HA 0.173 nan 4.420 nan 0.000 0.286 209 P C 0.527 177.709 177.300 -0.196 0.000 1.269 209 P CA -0.116 62.786 63.100 -0.330 0.000 0.787 209 P CB 1.879 33.110 31.700 -0.782 0.000 0.920 210 G N 3.561 112.277 108.800 -0.139 0.000 2.464 210 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 210 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 210 G C 0.620 175.558 174.900 0.064 0.000 1.138 210 G CA 0.201 45.286 45.100 -0.026 0.000 0.793 210 G HN 0.406 nan 8.290 nan 0.000 0.539 211 K N 1.015 121.482 120.400 0.110 0.000 2.087 211 K HA 0.312 4.632 4.320 -0.000 0.000 0.255 211 K C -2.407 174.261 176.600 0.114 0.000 0.988 211 K CA -1.724 54.641 56.287 0.130 0.000 0.915 211 K CB 1.207 33.813 32.500 0.178 0.000 1.043 211 K HN -0.001 nan 8.250 nan 0.000 0.457 212 P HA 0.059 nan 4.420 nan 0.000 0.271 212 P C -0.147 177.216 177.300 0.106 0.000 1.216 212 P CA -0.102 63.037 63.100 0.065 0.000 0.776 212 P CB 0.807 32.540 31.700 0.054 0.000 0.881 213 K N 0.667 121.103 120.400 0.060 0.000 2.097 213 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 213 K C 0.866 177.562 176.600 0.159 0.000 1.049 213 K CA 0.937 57.295 56.287 0.119 0.000 0.933 213 K CB -0.277 32.230 32.500 0.012 0.000 0.717 213 K HN 0.485 nan 8.250 nan 0.000 0.442 214 S N 1.138 116.895 115.700 0.095 0.000 2.579 214 S HA 0.237 4.707 4.470 -0.000 0.000 0.275 214 S C -0.036 174.610 174.600 0.077 0.000 1.345 214 S CA -0.441 57.806 58.200 0.078 0.000 1.031 214 S CB 0.834 64.064 63.200 0.051 0.000 0.892 214 S HN 0.190 nan 8.310 nan 0.000 0.529 215 I N 0.896 121.501 120.570 0.058 0.000 2.775 215 I HA 0.379 4.549 4.170 -0.000 0.000 0.295 215 I C -0.249 175.881 176.117 0.022 0.000 1.287 215 I CA -0.340 60.983 61.300 0.038 0.000 1.029 215 I CB 2.047 40.065 38.000 0.031 0.000 1.282 215 I HN 0.655 nan 8.210 nan 0.000 0.426 216 S N 5.994 121.702 115.700 0.013 0.000 2.549 216 S HA 0.198 4.668 4.470 -0.000 0.000 0.286 216 S C 1.363 175.964 174.600 0.002 0.000 1.314 216 S CA -0.013 58.192 58.200 0.007 0.000 1.062 216 S CB 0.584 63.786 63.200 0.004 0.000 0.865 216 S HN 0.700 nan 8.310 nan 0.000 0.498 217 R N 3.043 123.545 120.500 0.004 0.000 2.117 217 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 217 R C 1.310 177.608 176.300 -0.004 0.000 1.143 217 R CA 1.692 57.793 56.100 0.002 0.000 0.968 217 R CB -1.066 29.236 30.300 0.004 0.000 0.863 217 R HN 0.714 nan 8.270 nan 0.000 0.444 218 N N 0.561 119.259 118.700 -0.004 0.000 2.453 218 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 218 N C 0.315 175.816 175.510 -0.013 0.000 1.041 218 N CA 0.606 53.652 53.050 -0.008 0.000 0.900 218 N CB -0.235 38.248 38.487 -0.006 0.000 0.961 218 N HN 0.146 nan 8.380 nan 0.000 0.443 219 A N 2.584 125.394 122.820 -0.016 0.000 2.531 219 A HA 0.185 4.505 4.320 -0.000 0.000 0.236 219 A C -1.849 175.715 177.584 -0.032 0.000 1.062 219 A CA -0.731 51.291 52.037 -0.026 0.000 0.760 219 A CB -0.227 18.754 19.000 -0.032 0.000 0.995 219 A HN 0.072 nan 8.150 nan 0.000 0.501 220 P HA 0.258 nan 4.420 nan 0.000 0.274 220 P C -2.751 174.517 177.300 -0.053 0.000 1.231 220 P CA -1.432 61.644 63.100 -0.040 0.000 0.790 220 P CB 0.095 31.772 31.700 -0.040 0.000 0.951 221 P HA 0.052 nan 4.420 nan 0.000 0.268 221 P C 0.813 178.068 177.300 -0.074 0.000 1.205 221 P CA 0.843 63.907 63.100 -0.060 0.000 0.771 221 P CB 0.221 31.890 31.700 -0.051 0.000 0.858 222 G N 2.877 111.620 108.800 -0.095 0.000 2.278 222 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.210 222 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.210 222 G C 1.034 175.835 174.900 -0.166 0.000 1.000 222 G CA 0.159 45.190 45.100 -0.115 0.000 0.635 222 G HN 0.611 nan 8.290 nan 0.000 0.495 223 R N 0.406 120.813 120.500 -0.155 0.000 2.513 223 R HA 0.258 4.598 4.340 -0.000 0.000 0.245 223 R C 0.923 177.113 176.300 -0.183 0.000 0.908 223 R CA 0.201 56.186 56.100 -0.191 0.000 1.023 223 R CB 0.171 30.393 30.300 -0.130 0.000 1.338 223 R HN 0.126 nan 8.270 nan 0.000 0.575 224 K N 2.442 122.766 120.400 -0.127 0.000 2.081 224 K HA 0.076 4.396 4.320 -0.000 0.000 0.230 224 K C -0.489 176.058 176.600 -0.089 0.000 1.199 224 K CA -0.128 56.106 56.287 -0.087 0.000 1.130 224 K CB -0.023 32.445 32.500 -0.053 0.000 1.386 224 K HN 0.072 nan 8.250 nan 0.000 0.280 225 V N -0.691 119.149 119.914 -0.124 0.000 3.158 225 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 225 V C 0.509 176.623 176.094 0.034 0.000 1.181 225 V CA -0.157 62.094 62.300 -0.082 0.000 1.054 225 V CB 0.972 32.645 31.823 -0.249 0.000 1.085 225 V HN 0.752 nan 8.190 nan 0.000 0.446 226 G N 0.772 109.682 108.800 0.183 0.000 2.569 226 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.259 226 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.259 226 G C -0.541 174.457 174.900 0.163 0.000 1.263 226 G CA 0.276 45.554 45.100 0.297 0.000 0.928 226 G HN 1.185 nan 8.290 nan 0.000 0.572 227 D N 1.396 121.886 120.400 0.148 0.000 2.380 227 D HA 0.220 4.860 4.640 -0.000 0.000 0.270 227 D C 1.014 177.357 176.300 0.072 0.000 1.363 227 D CA 0.494 54.549 54.000 0.093 0.000 1.057 227 D CB -0.291 40.556 40.800 0.078 0.000 1.096 227 D HN 0.482 nan 8.370 nan 0.000 0.524 228 I N 1.247 121.852 120.570 0.059 0.000 2.505 228 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 228 I C 1.285 177.422 176.117 0.033 0.000 1.104 228 I CA -0.324 61.000 61.300 0.041 0.000 1.387 228 I CB 0.474 38.494 38.000 0.032 0.000 1.404 228 I HN 0.364 nan 8.210 nan 0.000 0.528 229 A N 4.618 127.455 122.820 0.028 0.000 2.744 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.300 229 A C 0.947 178.546 177.584 0.025 0.000 1.512 229 A CA 0.860 52.911 52.037 0.023 0.000 0.851 229 A CB -2.235 16.776 19.000 0.018 0.000 0.987 229 A HN 0.981 nan 8.150 nan 0.000 0.507 230 S N -0.875 114.843 115.700 0.030 0.000 2.593 230 S HA 0.164 4.634 4.470 -0.000 0.000 0.300 230 S C 0.776 175.390 174.600 0.023 0.000 1.267 230 S CA 0.576 58.793 58.200 0.029 0.000 1.065 230 S CB 0.631 63.852 63.200 0.034 0.000 0.807 230 S HN 0.530 nan 8.310 nan 0.000 0.499 231 K N 2.391 122.804 120.400 0.021 0.000 2.459 231 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 231 K C 0.759 177.369 176.600 0.016 0.000 1.030 231 K CA 0.461 56.758 56.287 0.017 0.000 1.026 231 K CB -0.182 32.327 32.500 0.015 0.000 0.809 231 K HN 0.907 nan 8.250 nan 0.000 0.504 232 R N -1.777 118.734 120.500 0.019 0.000 3.214 232 R HA 0.079 4.419 4.340 -0.000 0.000 0.283 232 R C -1.132 175.180 176.300 0.020 0.000 0.945 232 R CA -0.684 55.426 56.100 0.018 0.000 0.817 232 R CB 0.135 30.444 30.300 0.015 0.000 1.393 232 R HN 0.010 nan 8.270 nan 0.000 0.523 233 T N -2.682 111.883 114.554 0.019 0.000 2.618 233 T HA 0.778 5.128 4.350 -0.000 0.000 0.286 233 T C 0.755 175.465 174.700 0.016 0.000 1.027 233 T CA -0.337 61.774 62.100 0.020 0.000 1.063 233 T CB 0.758 69.638 68.868 0.020 0.000 1.440 233 T HN 1.777 nan 8.240 nan 0.000 0.505 234 G N 0.746 109.555 108.800 0.015 0.000 2.774 234 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.279 234 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.279 234 G C 0.329 175.237 174.900 0.013 0.000 1.372 234 G CA 0.605 45.713 45.100 0.013 0.000 0.913 234 G HN 1.091 nan 8.290 nan 0.000 0.562 235 R N -0.406 120.101 120.500 0.011 0.000 2.225 235 R HA 0.357 4.697 4.340 -0.000 0.000 0.194 235 R C 1.722 178.028 176.300 0.009 0.000 0.949 235 R CA 0.217 56.324 56.100 0.011 0.000 1.088 235 R CB -0.183 30.124 30.300 0.011 0.000 1.106 235 R HN 1.098 nan 8.270 nan 0.000 0.566 236 G N 1.587 110.392 108.800 0.008 0.000 2.138 236 G HA2 0.344 4.304 3.960 -0.000 0.000 0.263 236 G HA3 0.344 4.304 3.960 -0.000 0.000 0.263 236 G C 0.341 175.245 174.900 0.007 0.000 1.103 236 G CA 0.807 45.911 45.100 0.007 0.000 1.014 236 G HN 0.565 nan 8.290 nan 0.000 0.418 237 G N 0.000 108.804 108.800 0.006 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 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925