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 1kd1_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 45.092 45.100 -0.013 0.000 0.502 2 R N -0.175 120.318 120.500 -0.011 0.000 2.691 2 R HA 0.600 4.940 4.340 -0.000 0.000 0.259 2 R C 0.171 176.460 176.300 -0.019 0.000 1.048 2 R CA -0.970 55.124 56.100 -0.010 0.000 1.086 2 R CB 0.923 31.223 30.300 0.001 0.000 1.166 2 R HN 0.370 nan 8.270 nan 0.000 0.526 3 R N 1.644 122.132 120.500 -0.020 0.000 2.643 3 R HA 0.121 4.461 4.340 -0.000 0.000 0.270 3 R C 0.580 176.865 176.300 -0.024 0.000 1.061 3 R CA -0.046 56.034 56.100 -0.033 0.000 1.107 3 R CB -0.163 30.115 30.300 -0.037 0.000 0.999 3 R HN 0.596 nan 8.270 nan 0.000 0.460 4 I N -1.405 119.142 120.570 -0.039 0.000 2.970 4 I HA 0.057 4.227 4.170 -0.000 0.000 0.310 4 I C 1.670 177.782 176.117 -0.007 0.000 1.010 4 I CA -0.658 60.635 61.300 -0.011 0.000 1.228 4 I CB 0.623 38.593 38.000 -0.049 0.000 1.433 4 I HN 0.557 nan 8.210 nan 0.000 0.573 5 Q N 2.206 122.027 119.800 0.034 0.000 2.135 5 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 5 Q C 1.896 177.860 176.000 -0.060 0.000 0.981 5 Q CA 2.214 58.036 55.803 0.031 0.000 0.856 5 Q CB -0.436 28.357 28.738 0.091 0.000 0.902 5 Q HN 1.054 nan 8.270 nan 0.000 0.425 6 G N -0.096 108.675 108.800 -0.049 0.000 2.498 6 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 6 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 6 G C 1.092 175.906 174.900 -0.144 0.000 1.119 6 G CA 0.706 45.753 45.100 -0.088 0.000 0.766 6 G HN 0.437 nan 8.290 nan 0.000 0.552 7 Q N -0.832 118.885 119.800 -0.137 0.000 2.259 7 Q HA 0.107 4.447 4.340 -0.000 0.000 0.201 7 Q C 2.775 178.655 176.000 -0.201 0.000 0.938 7 Q CA 0.085 55.803 55.803 -0.141 0.000 0.872 7 Q CB 0.074 28.755 28.738 -0.096 0.000 0.971 7 Q HN 0.151 nan 8.270 nan 0.000 0.494 8 R N 0.985 121.345 120.500 -0.233 0.000 2.105 8 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 8 R C 2.009 177.898 176.300 -0.684 0.000 1.135 8 R CA 1.227 57.148 56.100 -0.299 0.000 0.967 8 R CB -0.305 29.909 30.300 -0.145 0.000 0.861 8 R HN 0.156 nan 8.270 nan 0.000 0.442 9 R N -0.853 119.073 120.500 -0.958 0.000 2.136 9 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 9 R C 2.233 178.235 176.300 -0.497 0.000 1.131 9 R CA 1.853 57.305 56.100 -1.081 0.000 0.937 9 R CB -1.010 28.964 30.300 -0.545 0.000 0.863 9 R HN 0.450 nan 8.270 nan 0.000 0.435 10 G N 0.742 109.369 108.800 -0.288 0.000 2.517 10 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.222 10 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.222 10 G C 1.280 176.116 174.900 -0.108 0.000 1.109 10 G CA 0.710 45.719 45.100 -0.151 0.000 0.746 10 G HN 0.359 nan 8.290 nan 0.000 0.576 11 R N -0.018 120.408 120.500 -0.124 0.000 2.237 11 R HA 0.088 4.428 4.340 -0.000 0.000 0.219 11 R C 1.807 178.101 176.300 -0.009 0.000 1.080 11 R CA 0.472 56.539 56.100 -0.055 0.000 0.995 11 R CB -0.243 30.033 30.300 -0.041 0.000 0.875 11 R HN 0.399 nan 8.270 nan 0.000 0.462 12 G N 2.051 110.852 108.800 0.001 0.000 2.272 12 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 12 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 12 G C 0.273 175.240 174.900 0.111 0.000 1.067 12 G CA 0.496 45.635 45.100 0.064 0.000 0.902 12 G HN 0.463 nan 8.290 nan 0.000 0.500 13 T N -2.944 111.727 114.554 0.195 0.000 2.770 13 T HA 0.653 5.003 4.350 -0.000 0.000 0.281 13 T C 1.700 176.479 174.700 0.132 0.000 0.981 13 T CA 0.722 62.918 62.100 0.160 0.000 0.955 13 T CB 1.484 70.457 68.868 0.176 0.000 1.060 13 T HN 0.855 nan 8.240 nan 0.000 0.531 14 S N 0.443 116.175 115.700 0.054 0.000 2.377 14 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 14 S C 2.100 176.678 174.600 -0.036 0.000 1.042 14 S CA 2.457 60.660 58.200 0.005 0.000 1.086 14 S CB -1.617 61.572 63.200 -0.018 0.000 0.995 14 S HN 0.849 nan 8.310 nan 0.000 0.428 15 T N 0.705 115.187 114.554 -0.119 0.000 2.760 15 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 15 T C 1.078 175.479 174.700 -0.498 0.000 1.047 15 T CA 1.849 63.733 62.100 -0.360 0.000 1.139 15 T CB -0.488 68.022 68.868 -0.597 0.000 0.855 15 T HN 0.557 nan 8.240 nan 0.000 0.471 16 F N 0.076 120.033 119.950 0.011 0.000 2.678 16 F HA 0.357 4.883 4.527 -0.000 0.000 0.305 16 F C 1.359 177.166 175.800 0.013 0.000 1.090 16 F CA -0.611 57.398 58.000 0.015 0.000 1.272 16 F CB 0.097 39.105 39.000 0.013 0.000 1.060 16 F HN -0.203 nan 8.300 nan 0.000 0.576 17 R N 0.793 121.367 120.500 0.125 0.000 2.577 17 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 17 R C 0.027 176.347 176.300 0.033 0.000 1.084 17 R CA -0.351 55.795 56.100 0.077 0.000 1.163 17 R CB 0.688 31.018 30.300 0.049 0.000 1.100 17 R HN 0.096 nan 8.270 nan 0.000 0.547 18 A N 2.476 125.303 122.820 0.012 0.000 2.310 18 A HA 0.336 4.656 4.320 -0.000 0.000 0.299 18 A C -1.976 175.498 177.584 -0.184 0.000 1.147 18 A CA -1.603 50.405 52.037 -0.047 0.000 0.818 18 A CB 0.407 19.423 19.000 0.027 0.000 1.096 18 A HN 0.532 nan 8.150 nan 0.000 0.495 19 P HA 0.032 nan 4.420 nan 0.000 0.246 19 P C 0.716 177.605 177.300 -0.684 0.000 1.675 19 P CA 0.234 63.141 63.100 -0.323 0.000 0.908 19 P CB -0.211 31.307 31.700 -0.303 0.000 1.890 20 S N 1.643 117.033 115.700 -0.518 0.000 2.393 20 S HA -0.239 4.231 4.470 -0.000 0.000 0.234 20 S C 1.819 176.263 174.600 -0.259 0.000 1.064 20 S CA 1.990 59.915 58.200 -0.458 0.000 1.088 20 S CB -1.146 61.996 63.200 -0.097 0.000 0.939 20 S HN 0.640 nan 8.310 nan 0.000 0.448 21 H N 0.641 119.601 119.070 -0.184 0.000 2.489 21 H HA 0.060 4.616 4.556 -0.000 0.000 0.295 21 H C 1.798 177.095 175.328 -0.051 0.000 1.082 21 H CA 1.289 57.287 56.048 -0.082 0.000 1.295 21 H CB -0.428 29.297 29.762 -0.061 0.000 1.380 21 H HN 0.337 nan 8.280 nan 0.000 0.548 22 R N -0.350 119.788 120.500 -0.605 0.000 2.317 22 R HA 0.145 4.485 4.340 -0.000 0.000 0.208 22 R C -0.067 176.237 176.300 0.006 0.000 0.914 22 R CA -0.218 55.677 56.100 -0.342 0.000 1.060 22 R CB 0.278 30.304 30.300 -0.457 0.000 1.015 22 R HN 0.317 nan 8.270 nan 0.000 0.498 23 Y N 0.269 120.506 120.300 -0.105 0.000 2.314 23 Y HA 0.002 4.551 4.550 -0.000 0.000 0.334 23 Y C 1.447 177.325 175.900 -0.037 0.000 1.266 23 Y CA -0.531 57.533 58.100 -0.060 0.000 1.391 23 Y CB 1.128 39.561 38.460 -0.045 0.000 1.306 23 Y HN -0.132 nan 8.280 nan 0.000 0.558 24 K N 1.594 122.055 120.400 0.102 0.000 2.102 24 K HA 0.295 4.615 4.320 -0.000 0.000 0.206 24 K C -0.169 176.450 176.600 0.031 0.000 1.031 24 K CA 0.622 56.935 56.287 0.045 0.000 0.962 24 K CB 0.229 32.733 32.500 0.005 0.000 0.811 24 K HN 0.615 nan 8.250 nan 0.000 0.453 25 A N 0.874 123.692 122.820 -0.003 0.000 2.587 25 A HA 0.244 4.564 4.320 -0.000 0.000 0.293 25 A C -1.796 175.771 177.584 -0.028 0.000 1.087 25 A CA -0.688 51.347 52.037 -0.004 0.000 0.692 25 A CB 1.475 20.473 19.000 -0.004 0.000 1.291 25 A HN 0.179 nan 8.150 nan 0.000 0.407 26 D N 2.239 122.628 120.400 -0.018 0.000 2.479 26 D HA 0.297 4.937 4.640 -0.000 0.000 0.218 26 D C -0.458 175.812 176.300 -0.050 0.000 1.131 26 D CA -0.090 53.889 54.000 -0.034 0.000 0.916 26 D CB 0.016 40.805 40.800 -0.018 0.000 1.022 26 D HN 0.463 nan 8.370 nan 0.000 0.515 27 L N 3.437 124.618 121.223 -0.069 0.000 2.654 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 27 L C 0.767 177.567 176.870 -0.116 0.000 1.169 27 L CA 0.664 55.458 54.840 -0.076 0.000 0.947 27 L CB 0.024 42.032 42.059 -0.085 0.000 1.232 27 L HN 0.240 nan 8.230 nan 0.000 0.486 28 E N 1.678 121.816 120.200 -0.103 0.000 2.331 28 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 28 E C -1.035 175.518 176.600 -0.079 0.000 0.895 28 E CA -1.032 55.279 56.400 -0.148 0.000 0.753 28 E CB 1.821 31.464 29.700 -0.096 0.000 1.216 28 E HN 0.420 nan 8.360 nan 0.000 0.434 29 H N 1.635 120.686 119.070 -0.032 0.000 2.871 29 H HA 0.107 4.663 4.556 -0.000 0.000 0.355 29 H C 0.393 175.682 175.328 -0.065 0.000 1.092 29 H CA 0.488 56.518 56.048 -0.031 0.000 1.420 29 H CB 0.475 30.221 29.762 -0.026 0.000 1.400 29 H HN 0.223 nan 8.280 nan 0.000 0.604 30 R N 1.741 122.260 120.500 0.031 0.000 2.679 30 R HA 0.116 4.456 4.340 -0.000 0.000 0.269 30 R C 0.127 176.378 176.300 -0.082 0.000 1.076 30 R CA -0.232 55.798 56.100 -0.116 0.000 1.160 30 R CB 0.672 30.761 30.300 -0.352 0.000 1.054 30 R HN 0.522 nan 8.270 nan 0.000 0.507 31 K N 1.307 121.648 120.400 -0.099 0.000 2.211 31 K HA 0.307 4.627 4.320 -0.000 0.000 0.275 31 K C -0.919 175.631 176.600 -0.084 0.000 1.024 31 K CA -0.480 55.767 56.287 -0.068 0.000 0.887 31 K CB 1.729 34.197 32.500 -0.053 0.000 1.084 31 K HN 0.172 nan 8.250 nan 0.000 0.463 32 V N 3.446 123.323 119.914 -0.061 0.000 2.495 32 V HA 0.056 4.176 4.120 -0.000 0.000 0.298 32 V C 0.563 176.637 176.094 -0.034 0.000 1.031 32 V CA -0.695 61.573 62.300 -0.054 0.000 0.871 32 V CB 1.532 33.327 31.823 -0.047 0.000 0.988 32 V HN 0.757 nan 8.190 nan 0.000 0.432 33 E N 2.004 122.187 120.200 -0.029 0.000 2.049 33 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 33 E C 0.636 177.227 176.600 -0.015 0.000 1.007 33 E CA 1.701 58.089 56.400 -0.019 0.000 0.809 33 E CB 0.113 29.803 29.700 -0.015 0.000 0.749 33 E HN 0.791 nan 8.360 nan 0.000 0.450 34 D N -4.992 115.400 120.400 -0.013 0.000 3.056 34 D HA 0.154 4.794 4.640 -0.000 0.000 0.303 34 D C 0.411 176.709 176.300 -0.005 0.000 1.195 34 D CA 0.541 54.536 54.000 -0.009 0.000 0.721 34 D CB 0.086 40.882 40.800 -0.006 0.000 1.276 34 D HN 0.276 nan 8.370 nan 0.000 0.452 35 G N 1.166 109.965 108.800 -0.002 0.000 2.383 35 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.229 35 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.229 35 G C 0.662 175.564 174.900 0.004 0.000 1.089 35 G CA 1.417 46.518 45.100 0.002 0.000 0.640 35 G HN 1.503 nan 8.290 nan 0.000 0.510 36 D N -2.009 118.393 120.400 0.003 0.000 2.202 36 D HA -0.287 4.353 4.640 -0.000 0.000 0.165 36 D C 2.223 178.535 176.300 0.020 0.000 1.170 36 D CA 3.168 57.172 54.000 0.008 0.000 1.110 36 D CB -1.718 39.087 40.800 0.007 0.000 1.160 36 D HN 1.931 nan 8.370 nan 0.000 0.496 37 V N -0.748 119.177 119.914 0.019 0.000 2.409 37 V HA -0.237 3.883 4.120 -0.000 0.000 0.261 37 V C 1.648 177.771 176.094 0.048 0.000 1.099 37 V CA 1.603 63.919 62.300 0.028 0.000 1.100 37 V CB -1.058 30.779 31.823 0.022 0.000 0.677 37 V HN 0.462 nan 8.190 nan 0.000 0.460 38 I N 2.248 122.851 120.570 0.054 0.000 2.845 38 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 38 I C 0.539 176.761 176.117 0.175 0.000 1.202 38 I CA 1.320 62.683 61.300 0.105 0.000 1.406 38 I CB -0.838 37.193 38.000 0.050 0.000 1.383 38 I HN 0.630 nan 8.210 nan 0.000 0.549 39 A N 5.193 128.143 122.820 0.217 0.000 2.569 39 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 39 A C -0.174 177.465 177.584 0.091 0.000 1.136 39 A CA -0.064 52.066 52.037 0.155 0.000 0.710 39 A CB 2.044 21.078 19.000 0.057 0.000 1.303 39 A HN 0.780 nan 8.150 nan 0.000 0.413 40 G N -1.045 107.638 108.800 -0.195 0.000 2.649 40 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 40 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 40 G C -1.214 173.482 174.900 -0.340 0.000 1.426 40 G CA -0.254 44.559 45.100 -0.478 0.000 0.794 40 G HN 0.854 nan 8.290 nan 0.000 0.483 41 T N 0.175 114.551 114.554 -0.297 0.000 2.863 41 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 41 T C -0.067 174.525 174.700 -0.179 0.000 1.009 41 T CA -0.368 61.622 62.100 -0.184 0.000 0.989 41 T CB 1.873 70.674 68.868 -0.110 0.000 1.004 41 T HN 0.443 nan 8.240 nan 0.000 0.455 42 V N 3.972 123.810 119.914 -0.128 0.000 2.421 42 V HA 0.051 4.171 4.120 -0.000 0.000 0.271 42 V C 1.184 177.238 176.094 -0.068 0.000 1.031 42 V CA 0.173 62.416 62.300 -0.095 0.000 1.032 42 V CB 0.651 32.435 31.823 -0.064 0.000 1.009 42 V HN 0.849 nan 8.190 nan 0.000 0.477 43 V N 3.256 123.133 119.914 -0.061 0.000 3.174 43 V HA 0.179 4.299 4.120 -0.000 0.000 0.254 43 V C 0.397 176.476 176.094 -0.025 0.000 1.120 43 V CA 1.077 63.353 62.300 -0.040 0.000 1.114 43 V CB 0.015 31.817 31.823 -0.034 0.000 0.756 43 V HN 1.038 nan 8.190 nan 0.000 0.467 44 D N -1.713 118.673 120.400 -0.022 0.000 2.783 44 D HA 0.253 4.893 4.640 -0.000 0.000 0.253 44 D C -1.848 174.447 176.300 -0.008 0.000 1.206 44 D CA -0.460 53.533 54.000 -0.012 0.000 0.740 44 D CB 1.289 42.086 40.800 -0.005 0.000 1.313 44 D HN -0.174 nan 8.370 nan 0.000 0.427 45 I N 2.493 123.062 120.570 -0.001 0.000 2.382 45 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 45 I C 0.233 176.359 176.117 0.015 0.000 1.007 45 I CA -0.395 60.907 61.300 0.004 0.000 1.142 45 I CB 0.930 38.932 38.000 0.003 0.000 1.289 45 I HN 0.341 nan 8.210 nan 0.000 0.453 46 E N 3.519 123.730 120.200 0.018 0.000 2.249 46 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 46 E C -0.916 175.716 176.600 0.054 0.000 0.950 46 E CA -0.919 55.504 56.400 0.038 0.000 0.827 46 E CB 2.021 31.738 29.700 0.028 0.000 1.220 46 E HN 0.470 nan 8.360 nan 0.000 0.411 47 H N 0.671 119.732 119.070 -0.016 0.000 2.580 47 H HA 0.108 4.664 4.556 -0.000 0.000 0.322 47 H C -1.077 174.234 175.328 -0.028 0.000 1.082 47 H CA -0.300 55.735 56.048 -0.021 0.000 1.383 47 H CB 0.820 30.571 29.762 -0.017 0.000 1.450 47 H HN 0.219 nan 8.280 nan 0.000 0.505 48 D N 5.689 125.747 120.400 -0.570 0.000 2.396 48 D HA 0.174 4.814 4.640 -0.000 0.000 0.225 48 D C -1.825 174.100 176.300 -0.625 0.000 1.121 48 D CA -2.590 51.142 54.000 -0.447 0.000 0.853 48 D CB 1.621 42.239 40.800 -0.303 0.000 1.043 48 D HN 0.442 nan 8.370 nan 0.000 0.500 49 P HA -0.108 nan 4.420 nan 0.000 0.218 49 P C 0.723 177.900 177.300 -0.205 0.000 1.146 49 P CA 1.022 64.048 63.100 -0.124 0.000 0.813 49 P CB 0.353 32.109 31.700 0.093 0.000 0.778 50 A N -0.758 121.741 122.820 -0.536 0.000 2.123 50 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 50 A C 1.842 179.211 177.584 -0.358 0.000 1.152 50 A CA 0.778 52.359 52.037 -0.759 0.000 0.728 50 A CB -0.328 17.890 19.000 -1.302 0.000 0.814 50 A HN 0.125 nan 8.150 nan 0.000 0.464 51 R N -1.563 118.761 120.500 -0.292 0.000 2.531 51 R HA 0.256 4.596 4.340 -0.000 0.000 0.316 51 R C 0.240 176.458 176.300 -0.138 0.000 0.955 51 R CA 0.515 56.504 56.100 -0.185 0.000 1.120 51 R CB 0.321 30.517 30.300 -0.174 0.000 1.361 51 R HN 0.226 nan 8.270 nan 0.000 0.534 52 S N 0.400 115.999 115.700 -0.170 0.000 3.419 52 S HA -0.227 4.243 4.470 -0.000 0.000 0.350 52 S C -0.044 174.530 174.600 -0.044 0.000 1.128 52 S CA 0.972 59.147 58.200 -0.042 0.000 0.999 52 S CB -0.947 62.281 63.200 0.047 0.000 0.923 52 S HN 0.645 nan 8.310 nan 0.000 0.522 53 A N 0.742 123.478 122.820 -0.140 0.000 2.469 53 A HA 0.874 5.194 4.320 -0.000 0.000 0.299 53 A C -2.707 174.821 177.584 -0.094 0.000 1.098 53 A CA -1.830 50.163 52.037 -0.073 0.000 0.737 53 A CB 1.326 20.287 19.000 -0.065 0.000 1.312 53 A HN 0.141 nan 8.150 nan 0.000 0.414 54 P HA 0.403 nan 4.420 nan 0.000 0.274 54 P C -0.796 176.480 177.300 -0.041 0.000 1.237 54 P CA -0.041 63.049 63.100 -0.017 0.000 0.793 54 P CB 1.306 33.010 31.700 0.006 0.000 0.977 55 V N 0.670 120.565 119.914 -0.031 0.000 2.888 55 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 55 V C -0.688 175.400 176.094 -0.011 0.000 1.114 55 V CA -0.863 61.419 62.300 -0.030 0.000 0.940 55 V CB 2.161 33.953 31.823 -0.051 0.000 1.021 55 V HN 0.805 nan 8.190 nan 0.000 0.426 56 A N 4.083 126.901 122.820 -0.003 0.000 2.292 56 A HA 0.910 5.230 4.320 -0.000 0.000 0.319 56 A C 0.092 177.678 177.584 0.003 0.000 1.206 56 A CA 0.016 52.052 52.037 -0.002 0.000 0.835 56 A CB 1.240 20.237 19.000 -0.005 0.000 1.164 56 A HN 1.565 nan 8.150 nan 0.000 0.505 57 A N 2.248 125.065 122.820 -0.004 0.000 2.320 57 A HA 0.605 4.925 4.320 -0.000 0.000 0.287 57 A C -0.305 177.260 177.584 -0.031 0.000 1.181 57 A CA -0.241 51.795 52.037 -0.001 0.000 0.831 57 A CB 0.193 19.193 19.000 0.000 0.000 1.102 57 A HN 1.058 nan 8.150 nan 0.000 0.513 58 V N 2.568 122.461 119.914 -0.034 0.000 2.876 58 V HA 0.401 4.521 4.120 -0.000 0.000 0.312 58 V C -0.190 175.815 176.094 -0.148 0.000 1.085 58 V CA -0.670 61.535 62.300 -0.159 0.000 0.945 58 V CB 2.059 33.698 31.823 -0.307 0.000 1.017 58 V HN 0.964 nan 8.190 nan 0.000 0.428 59 E N 2.526 122.589 120.200 -0.228 0.000 2.129 59 E HA 0.476 4.826 4.350 -0.000 0.000 0.268 59 E C -1.474 174.996 176.600 -0.217 0.000 0.900 59 E CA -0.341 55.992 56.400 -0.113 0.000 0.755 59 E CB 1.534 31.198 29.700 -0.061 0.000 1.117 59 E HN 0.480 nan 8.360 nan 0.000 0.410 60 F N 1.324 121.277 119.950 0.005 0.000 2.370 60 F HA 0.133 4.660 4.527 -0.000 0.000 0.324 60 F C 1.881 177.683 175.800 0.003 0.000 1.116 60 F CA -0.203 57.800 58.000 0.004 0.000 1.123 60 F CB 0.793 39.796 39.000 0.005 0.000 1.238 60 F HN 0.539 nan 8.300 nan 0.000 0.536 61 E N 0.526 120.839 120.200 0.190 0.000 2.065 61 E HA -0.253 4.097 4.350 -0.000 0.000 0.201 61 E C 1.011 177.668 176.600 0.095 0.000 1.016 61 E CA 1.722 58.185 56.400 0.105 0.000 0.818 61 E CB -0.256 29.500 29.700 0.093 0.000 0.749 61 E HN 0.610 nan 8.360 nan 0.000 0.453 62 D N -0.596 119.869 120.400 0.110 0.000 2.490 62 D HA -0.011 4.629 4.640 -0.000 0.000 0.255 62 D C 1.125 177.466 176.300 0.069 0.000 1.248 62 D CA 0.788 54.830 54.000 0.069 0.000 0.887 62 D CB 0.028 40.854 40.800 0.045 0.000 0.978 62 D HN 0.364 nan 8.370 nan 0.000 0.491 63 G N 0.438 109.287 108.800 0.083 0.000 2.304 63 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 63 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 63 G C 0.057 175.012 174.900 0.091 0.000 1.014 63 G CA 0.166 45.309 45.100 0.071 0.000 0.619 63 G HN 0.481 nan 8.290 nan 0.000 0.525 64 D N 0.918 121.391 120.400 0.121 0.000 2.450 64 D HA 0.348 4.988 4.640 -0.000 0.000 0.247 64 D C 0.691 177.123 176.300 0.219 0.000 1.162 64 D CA 0.466 54.545 54.000 0.132 0.000 0.879 64 D CB 0.931 41.775 40.800 0.073 0.000 1.163 64 D HN 0.370 nan 8.370 nan 0.000 0.472 65 R N 2.768 123.356 120.500 0.148 0.000 2.360 65 R HA 0.404 4.744 4.340 -0.000 0.000 0.318 65 R C -1.005 175.375 176.300 0.134 0.000 0.950 65 R CA -0.466 55.717 56.100 0.139 0.000 0.837 65 R CB 0.668 31.013 30.300 0.074 0.000 1.165 65 R HN 0.366 nan 8.270 nan 0.000 0.458 66 R N 3.419 124.028 120.500 0.181 0.000 2.707 66 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 66 R C -0.817 175.558 176.300 0.126 0.000 1.011 66 R CA -0.958 55.227 56.100 0.141 0.000 0.893 66 R CB 1.814 32.203 30.300 0.148 0.000 1.233 66 R HN 0.359 nan 8.270 nan 0.000 0.464 67 L N 2.268 123.536 121.223 0.076 0.000 2.395 67 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 67 L C -0.181 176.726 176.870 0.061 0.000 1.133 67 L CA -0.333 54.537 54.840 0.050 0.000 0.812 67 L CB 0.837 42.907 42.059 0.019 0.000 1.125 67 L HN 0.451 nan 8.230 nan 0.000 0.452 68 I N 2.600 123.202 120.570 0.053 0.000 2.689 68 I HA 0.188 4.358 4.170 -0.000 0.000 0.299 68 I C -0.636 175.498 176.117 0.028 0.000 1.059 68 I CA -0.989 60.349 61.300 0.064 0.000 1.055 68 I CB 2.439 40.506 38.000 0.111 0.000 1.243 68 I HN 0.310 nan 8.210 nan 0.000 0.425 69 L N 6.667 127.903 121.223 0.021 0.000 2.600 69 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 69 L C 0.152 177.036 176.870 0.022 0.000 1.139 69 L CA 0.057 54.897 54.840 -0.001 0.000 0.933 69 L CB -0.378 41.672 42.059 -0.016 0.000 1.266 69 L HN 0.579 nan 8.230 nan 0.000 0.471 70 A N 8.205 131.030 122.820 0.008 0.000 2.354 70 A HA 0.655 4.975 4.320 -0.000 0.000 0.281 70 A C -2.300 175.291 177.584 0.011 0.000 1.174 70 A CA -1.123 50.921 52.037 0.012 0.000 0.828 70 A CB -0.341 18.660 19.000 0.002 0.000 1.099 70 A HN 0.691 nan 8.150 nan 0.000 0.516 71 P HA 0.234 nan 4.420 nan 0.000 0.278 71 P C -0.115 177.191 177.300 0.010 0.000 1.258 71 P CA -0.640 62.470 63.100 0.018 0.000 0.811 71 P CB 0.601 32.316 31.700 0.025 0.000 1.063 72 E N 0.716 120.921 120.200 0.008 0.000 2.415 72 E HA 0.228 4.578 4.350 -0.000 0.000 0.262 72 E C 0.738 177.341 176.600 0.004 0.000 1.038 72 E CA 0.605 57.008 56.400 0.005 0.000 0.921 72 E CB -0.458 29.245 29.700 0.004 0.000 0.950 72 E HN 0.738 nan 8.360 nan 0.000 0.438 73 G N 2.167 110.967 108.800 0.001 0.000 2.141 73 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 73 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 73 G C -0.174 174.725 174.900 -0.002 0.000 0.982 73 G CA 0.105 45.205 45.100 -0.000 0.000 0.662 73 G HN 0.464 nan 8.290 nan 0.000 0.527 74 V N 0.678 120.590 119.914 -0.003 0.000 2.394 74 V HA 0.788 4.908 4.120 -0.000 0.000 0.282 74 V C 0.929 177.017 176.094 -0.010 0.000 1.031 74 V CA 0.264 62.559 62.300 -0.007 0.000 0.881 74 V CB 1.417 33.237 31.823 -0.006 0.000 0.982 74 V HN 0.784 nan 8.190 nan 0.000 0.451 75 G N 2.900 111.692 108.800 -0.014 0.000 2.600 75 G HA2 0.603 4.563 3.960 -0.000 0.000 0.303 75 G HA3 0.603 4.563 3.960 -0.000 0.000 0.303 75 G C -0.744 174.143 174.900 -0.021 0.000 1.253 75 G CA -0.788 44.303 45.100 -0.015 0.000 0.974 75 G HN 0.523 nan 8.290 nan 0.000 0.483 76 V N 0.777 120.679 119.914 -0.019 0.000 2.694 76 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 76 V C 1.701 177.779 176.094 -0.027 0.000 1.054 76 V CA 1.935 64.221 62.300 -0.024 0.000 1.161 76 V CB 0.376 32.188 31.823 -0.019 0.000 0.916 76 V HN 1.976 nan 8.190 nan 0.000 0.490 77 G N 3.711 112.490 108.800 -0.035 0.000 2.308 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.221 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.221 77 G C -0.056 174.819 174.900 -0.040 0.000 1.032 77 G CA 0.026 45.105 45.100 -0.035 0.000 0.623 77 G HN 0.726 nan 8.290 nan 0.000 0.506 78 D N 1.439 121.816 120.400 -0.039 0.000 2.478 78 D HA 0.418 5.058 4.640 -0.000 0.000 0.234 78 D C 0.475 176.741 176.300 -0.057 0.000 1.154 78 D CA 0.710 54.686 54.000 -0.040 0.000 0.874 78 D CB 0.639 41.419 40.800 -0.034 0.000 1.198 78 D HN 0.530 nan 8.370 nan 0.000 0.455 79 E N 1.560 121.730 120.200 -0.050 0.000 2.151 79 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 79 E C -1.005 175.563 176.600 -0.052 0.000 0.936 79 E CA -0.617 55.746 56.400 -0.062 0.000 0.777 79 E CB 0.635 30.309 29.700 -0.044 0.000 1.108 79 E HN 0.330 nan 8.360 nan 0.000 0.401 80 L N 3.200 124.378 121.223 -0.075 0.000 2.334 80 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 80 L C -0.203 176.668 176.870 0.002 0.000 1.020 80 L CA -0.867 53.952 54.840 -0.035 0.000 0.812 80 L CB 1.819 43.854 42.059 -0.039 0.000 1.264 80 L HN 0.530 nan 8.230 nan 0.000 0.439 81 Q N 1.344 121.168 119.800 0.041 0.000 2.372 81 Q HA 0.652 4.992 4.340 -0.000 0.000 0.273 81 Q C -1.553 174.495 176.000 0.079 0.000 1.078 81 Q CA -0.784 55.062 55.803 0.072 0.000 0.806 81 Q CB 3.431 32.193 28.738 0.040 0.000 1.332 81 Q HN 0.305 nan 8.270 nan 0.000 0.435 82 V N 1.001 120.976 119.914 0.100 0.000 2.483 82 V HA 0.936 5.056 4.120 -0.000 0.000 0.297 82 V C 0.046 176.149 176.094 0.014 0.000 1.027 82 V CA -0.298 62.029 62.300 0.044 0.000 0.855 82 V CB 1.411 33.264 31.823 0.050 0.000 0.995 82 V HN 0.967 nan 8.190 nan 0.000 0.424 83 G N 2.575 111.369 108.800 -0.010 0.000 2.336 83 G HA2 0.298 4.258 3.960 -0.000 0.000 0.300 83 G HA3 0.298 4.258 3.960 -0.000 0.000 0.300 83 G C -0.010 174.884 174.900 -0.009 0.000 1.375 83 G CA -0.003 45.091 45.100 -0.010 0.000 0.885 83 G HN 0.428 nan 8.290 nan 0.000 0.599 84 V N 0.164 120.075 119.914 -0.005 0.000 2.407 84 V HA -0.043 4.077 4.120 -0.000 0.000 0.248 84 V C 1.634 177.731 176.094 0.004 0.000 1.055 84 V CA 2.313 64.613 62.300 0.000 0.000 1.049 84 V CB -0.282 31.542 31.823 0.003 0.000 0.662 84 V HN 0.674 nan 8.190 nan 0.000 0.455 85 D N 0.359 120.761 120.400 0.005 0.000 2.358 85 D HA 0.312 4.952 4.640 -0.000 0.000 0.224 85 D C 0.751 177.056 176.300 0.007 0.000 1.123 85 D CA 0.368 54.372 54.000 0.006 0.000 0.833 85 D CB 0.315 41.119 40.800 0.006 0.000 0.946 85 D HN 0.447 nan 8.370 nan 0.000 0.505 86 A N 1.026 123.851 122.820 0.007 0.000 2.462 86 A HA 0.043 4.363 4.320 -0.000 0.000 0.243 86 A C 0.772 178.360 177.584 0.007 0.000 1.076 86 A CA -0.135 51.907 52.037 0.009 0.000 0.773 86 A CB 0.676 19.681 19.000 0.008 0.000 1.010 86 A HN 0.148 nan 8.150 nan 0.000 0.493 87 E N 0.605 120.809 120.200 0.007 0.000 2.447 87 E HA 0.100 4.450 4.350 -0.000 0.000 0.259 87 E C -0.564 176.038 176.600 0.004 0.000 1.196 87 E CA 0.097 56.499 56.400 0.004 0.000 0.995 87 E CB 0.220 29.922 29.700 0.003 0.000 0.974 87 E HN 0.550 nan 8.360 nan 0.000 0.465 88 I N 2.490 123.062 120.570 0.003 0.000 2.517 88 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 88 I C -0.297 175.823 176.117 0.004 0.000 1.149 88 I CA -0.206 61.097 61.300 0.005 0.000 1.189 88 I CB 0.318 38.320 38.000 0.003 0.000 1.641 88 I HN 0.295 nan 8.210 nan 0.000 0.560 89 A N 4.403 127.226 122.820 0.005 0.000 2.384 89 A HA 0.858 5.178 4.320 -0.000 0.000 0.312 89 A C -2.708 174.880 177.584 0.007 0.000 1.113 89 A CA -1.818 50.221 52.037 0.004 0.000 0.779 89 A CB 1.007 20.008 19.000 0.001 0.000 1.307 89 A HN 0.123 nan 8.150 nan 0.000 0.436 90 P HA 0.293 nan 4.420 nan 0.000 0.267 90 P C 1.050 178.357 177.300 0.011 0.000 1.200 90 P CA 2.080 65.186 63.100 0.011 0.000 0.772 90 P CB 0.641 32.346 31.700 0.008 0.000 0.855 91 G N 1.117 109.928 108.800 0.018 0.000 2.241 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 91 G C 0.313 175.229 174.900 0.027 0.000 0.998 91 G CA -0.210 44.903 45.100 0.022 0.000 0.621 91 G HN 0.555 nan 8.290 nan 0.000 0.519 92 N N 0.738 119.449 118.700 0.018 0.000 2.508 92 N HA 0.634 5.374 4.740 -0.000 0.000 0.285 92 N C -0.329 175.178 175.510 -0.004 0.000 1.144 92 N CA 0.378 53.437 53.050 0.015 0.000 0.978 92 N CB 1.283 39.776 38.487 0.011 0.000 1.180 92 N HN 0.138 nan 8.380 nan 0.000 0.484 93 T N 2.162 116.699 114.554 -0.029 0.000 2.807 93 T HA 0.730 5.080 4.350 -0.000 0.000 0.279 93 T C -0.662 173.972 174.700 -0.110 0.000 0.993 93 T CA -0.645 61.385 62.100 -0.118 0.000 0.970 93 T CB 0.183 68.896 68.868 -0.258 0.000 0.950 93 T HN 0.407 nan 8.240 nan 0.000 0.441 94 L N 0.913 122.073 121.223 -0.104 0.000 2.710 94 L HA 0.728 5.068 4.340 -0.000 0.000 0.260 94 L C -3.028 173.814 176.870 -0.046 0.000 0.993 94 L CA -2.787 52.014 54.840 -0.064 0.000 0.877 94 L CB 1.659 43.704 42.059 -0.023 0.000 1.461 94 L HN 0.260 nan 8.230 nan 0.000 0.413 95 P HA 0.056 nan 4.420 nan 0.000 0.266 95 P C 0.909 178.217 177.300 0.013 0.000 1.193 95 P CA -0.055 63.040 63.100 -0.008 0.000 0.770 95 P CB 1.069 32.768 31.700 -0.001 0.000 0.836 96 L N 1.884 123.107 121.223 0.001 0.000 2.263 96 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 96 L C 2.523 179.388 176.870 -0.008 0.000 1.111 96 L CA 1.910 56.741 54.840 -0.014 0.000 0.773 96 L CB -0.828 41.193 42.059 -0.063 0.000 0.906 96 L HN 0.440 nan 8.230 nan 0.000 0.439 97 A N -0.383 122.450 122.820 0.022 0.000 1.872 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 97 A C 2.071 179.837 177.584 0.304 0.000 1.187 97 A CA 1.156 53.286 52.037 0.154 0.000 0.614 97 A CB -0.218 18.826 19.000 0.074 0.000 0.826 97 A HN 0.323 nan 8.150 nan 0.000 0.442 98 E N 0.045 120.329 120.200 0.140 0.000 2.478 98 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 98 E C 0.149 176.798 176.600 0.082 0.000 1.046 98 E CA 0.160 56.612 56.400 0.086 0.000 0.870 98 E CB -0.165 29.560 29.700 0.042 0.000 0.818 98 E HN 0.459 nan 8.360 nan 0.000 0.527 99 I N 3.759 124.414 120.570 0.141 0.000 2.365 99 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 99 I C -2.132 174.047 176.117 0.103 0.000 1.004 99 I CA -2.673 58.694 61.300 0.112 0.000 1.311 99 I CB 0.683 38.751 38.000 0.113 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 -0.472 176.834 177.300 0.011 0.000 1.235 100 P CA -0.357 62.716 63.100 -0.046 0.000 0.772 100 P CB 0.527 32.205 31.700 -0.037 0.000 0.871 101 E N 1.495 121.686 120.200 -0.015 0.000 2.437 101 E HA 0.220 4.570 4.350 -0.000 0.000 0.263 101 E C 1.207 177.828 176.600 0.034 0.000 1.030 101 E CA 0.469 56.910 56.400 0.070 0.000 0.934 101 E CB -0.256 29.486 29.700 0.070 0.000 0.943 101 E HN 0.783 nan 8.360 nan 0.000 0.444 102 G N 0.906 109.731 108.800 0.042 0.000 2.175 102 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 102 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 102 G C 0.100 175.014 174.900 0.023 0.000 0.982 102 G CA 0.058 45.173 45.100 0.025 0.000 0.641 102 G HN 0.377 nan 8.290 nan 0.000 0.527 103 V N 1.720 121.653 119.914 0.031 0.000 2.427 103 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 103 V C -1.836 174.276 176.094 0.031 0.000 1.034 103 V CA -1.760 60.557 62.300 0.028 0.000 0.893 103 V CB 1.754 33.595 31.823 0.030 0.000 0.982 103 V HN 0.083 nan 8.190 nan 0.000 0.452 104 P HA 0.324 nan 4.420 nan 0.000 0.271 104 P C -0.880 176.439 177.300 0.032 0.000 1.220 104 P CA 0.127 63.242 63.100 0.026 0.000 0.768 104 P CB 0.846 32.558 31.700 0.020 0.000 0.848 105 V N 3.171 123.108 119.914 0.039 0.000 3.040 105 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 105 V C 0.092 176.223 176.094 0.061 0.000 1.115 105 V CA -0.481 61.849 62.300 0.050 0.000 0.998 105 V CB 2.234 34.090 31.823 0.055 0.000 1.042 105 V HN 0.845 nan 8.190 nan 0.000 0.433 106 C N 0.729 120.075 119.300 0.075 0.000 3.236 106 C HA 0.820 5.280 4.460 -0.000 0.000 0.312 106 C C 0.107 175.167 174.990 0.117 0.000 1.374 106 C CA -0.972 58.096 59.018 0.084 0.000 1.455 106 C CB 1.125 28.902 27.740 0.062 0.000 1.834 106 C HN 1.136 nan 8.230 nan 0.000 0.460 107 N N 0.017 118.775 118.700 0.097 0.000 2.667 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.263 107 N C -0.647 174.955 175.510 0.154 0.000 1.038 107 N CA 0.742 53.833 53.050 0.067 0.000 0.749 107 N CB -0.894 37.617 38.487 0.040 0.000 0.892 107 N HN 0.837 nan 8.380 nan 0.000 0.546 108 V N 1.613 121.624 119.914 0.162 0.000 2.498 108 V HA 0.203 4.323 4.120 -0.000 0.000 0.279 108 V C 1.003 177.169 176.094 0.119 0.000 1.048 108 V CA -0.576 61.849 62.300 0.209 0.000 0.967 108 V CB 1.386 33.381 31.823 0.287 0.000 0.988 108 V HN 0.306 nan 8.190 nan 0.000 0.473 109 E N 2.196 122.465 120.200 0.115 0.000 2.366 109 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 109 E C 0.785 177.410 176.600 0.042 0.000 1.051 109 E CA -0.055 56.350 56.400 0.008 0.000 0.884 109 E CB 1.108 30.845 29.700 0.062 0.000 1.006 109 E HN 0.660 nan 8.360 nan 0.000 0.417 110 S N 1.550 117.192 115.700 -0.097 0.000 2.388 110 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 110 S C 0.638 175.296 174.600 0.096 0.000 1.034 110 S CA 0.793 59.049 58.200 0.094 0.000 0.963 110 S CB 0.236 63.392 63.200 -0.074 0.000 0.827 110 S HN 0.543 nan 8.310 nan 0.000 0.481 111 S N 1.817 117.532 115.700 0.026 0.000 2.538 111 S HA 0.577 5.047 4.470 -0.000 0.000 0.288 111 S C -3.203 171.408 174.600 0.018 0.000 1.108 111 S CA -1.595 56.622 58.200 0.029 0.000 0.971 111 S CB 1.870 65.080 63.200 0.018 0.000 1.041 111 S HN 0.170 nan 8.310 nan 0.000 0.483 112 P HA 0.058 nan 4.420 nan 0.000 0.257 112 P C 1.121 178.429 177.300 0.014 0.000 1.144 112 P CA 2.020 65.132 63.100 0.020 0.000 0.761 112 P CB -0.341 31.367 31.700 0.013 0.000 0.734 113 G N 3.766 112.580 108.800 0.023 0.000 2.195 113 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 113 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 113 G C 0.524 175.424 174.900 0.001 0.000 0.984 113 G CA 0.429 45.538 45.100 0.015 0.000 0.633 113 G HN 0.590 nan 8.290 nan 0.000 0.525 114 D N 0.061 120.453 120.400 -0.013 0.000 2.378 114 D HA 0.371 5.011 4.640 -0.000 0.000 0.227 114 D C 1.889 178.148 176.300 -0.069 0.000 1.012 114 D CA 1.055 55.027 54.000 -0.047 0.000 0.905 114 D CB -0.563 40.194 40.800 -0.072 0.000 0.895 114 D HN 1.652 nan 8.370 nan 0.000 0.532 115 G N -0.932 107.844 108.800 -0.040 0.000 2.136 115 G HA2 0.078 4.038 3.960 -0.000 0.000 0.242 115 G HA3 0.078 4.038 3.960 -0.000 0.000 0.242 115 G C 0.703 175.415 174.900 -0.315 0.000 0.989 115 G CA 0.076 45.112 45.100 -0.107 0.000 0.682 115 G HN 1.387 nan 8.290 nan 0.000 0.522 116 G N -1.373 107.289 108.800 -0.229 0.000 3.190 116 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 116 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 116 G C 0.190 174.913 174.900 -0.294 0.000 1.033 116 G CA 0.547 45.472 45.100 -0.291 0.000 0.797 116 G HN 0.779 nan 8.290 nan 0.000 0.567 117 K N 1.094 121.268 120.400 -0.377 0.000 2.485 117 K HA 0.215 4.535 4.320 -0.000 0.000 0.200 117 K C 0.935 177.301 176.600 -0.389 0.000 1.344 117 K CA 0.508 56.479 56.287 -0.525 0.000 0.948 117 K CB 0.336 32.261 32.500 -0.958 0.000 1.454 117 K HN 0.473 nan 8.250 nan 0.000 0.502 118 F N 1.889 121.831 119.950 -0.014 0.000 2.375 118 F HA 0.434 4.961 4.527 -0.000 0.000 0.333 118 F C 0.720 176.519 175.800 -0.002 0.000 1.104 118 F CA -0.640 57.357 58.000 -0.006 0.000 1.149 118 F CB 0.792 39.794 39.000 0.002 0.000 1.190 118 F HN 0.141 nan 8.300 nan 0.000 0.533 119 A N 2.791 125.734 122.820 0.206 0.000 1.977 119 A HA -0.195 4.125 4.320 -0.000 0.000 0.256 119 A C 0.630 178.253 177.584 0.065 0.000 1.365 119 A CA 0.466 52.568 52.037 0.109 0.000 0.721 119 A CB -1.193 17.868 19.000 0.103 0.000 1.192 119 A HN 0.915 nan 8.150 nan 0.000 0.289 120 R N -0.318 120.205 120.500 0.037 0.000 2.539 120 R HA 0.441 4.781 4.340 -0.000 0.000 0.342 120 R C 0.731 177.026 176.300 -0.008 0.000 0.941 120 R CA 0.424 56.526 56.100 0.003 0.000 1.146 120 R CB 0.413 30.696 30.300 -0.028 0.000 1.541 120 R HN 1.301 nan 8.270 nan 0.000 0.525 121 A N 1.502 124.324 122.820 0.004 0.000 2.271 121 A HA 0.440 4.760 4.320 -0.000 0.000 0.288 121 A C 0.253 177.835 177.584 -0.003 0.000 1.094 121 A CA -0.261 51.774 52.037 -0.004 0.000 0.828 121 A CB 0.547 19.550 19.000 0.006 0.000 1.091 121 A HN 0.150 nan 8.150 nan 0.000 0.493 122 S N 0.233 115.928 115.700 -0.008 0.000 3.074 122 S HA 0.288 4.758 4.470 -0.000 0.000 0.359 122 S C 1.469 176.069 174.600 -0.000 0.000 1.207 122 S CA 1.256 59.452 58.200 -0.007 0.000 1.061 122 S CB -0.514 62.681 63.200 -0.008 0.000 0.769 122 S HN 2.229 nan 8.310 nan 0.000 0.512 123 G N 1.667 110.468 108.800 0.001 0.000 2.186 123 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 123 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 123 G C 0.369 175.274 174.900 0.009 0.000 0.982 123 G CA 0.471 45.574 45.100 0.004 0.000 0.670 123 G HN 1.307 nan 8.290 nan 0.000 0.533 124 V N -1.931 117.990 119.914 0.013 0.000 3.403 124 V HA 0.903 5.023 4.120 -0.000 0.000 0.305 124 V C 0.018 176.125 176.094 0.023 0.000 1.060 124 V CA -0.204 62.107 62.300 0.018 0.000 1.053 124 V CB 1.666 33.503 31.823 0.023 0.000 1.198 124 V HN 1.553 nan 8.190 nan 0.000 0.447 125 N N -1.068 117.647 118.700 0.026 0.000 3.265 125 N HA 0.680 5.420 4.740 -0.000 0.000 0.235 125 N C -1.001 174.526 175.510 0.029 0.000 1.343 125 N CA -0.139 52.930 53.050 0.031 0.000 0.904 125 N CB 1.263 39.765 38.487 0.025 0.000 1.492 125 N HN 1.195 nan 8.380 nan 0.000 0.504 126 A N -0.021 122.820 122.820 0.035 0.000 2.261 126 A HA 0.784 5.104 4.320 -0.000 0.000 0.323 126 A C -0.890 176.706 177.584 0.021 0.000 1.107 126 A CA -0.358 51.693 52.037 0.024 0.000 0.883 126 A CB 1.297 20.319 19.000 0.037 0.000 1.251 126 A HN 0.697 nan 8.150 nan 0.000 0.502 127 Q N 0.243 120.050 119.800 0.011 0.000 2.337 127 Q HA 0.487 4.827 4.340 -0.000 0.000 0.264 127 Q C -1.736 174.273 176.000 0.016 0.000 1.007 127 Q CA -0.403 55.409 55.803 0.015 0.000 0.727 127 Q CB 1.193 29.936 28.738 0.009 0.000 1.256 127 Q HN 0.650 nan 8.270 nan 0.000 0.467 128 L N 5.582 126.823 121.223 0.031 0.000 2.433 128 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 128 L C -0.496 176.405 176.870 0.051 0.000 1.128 128 L CA 0.770 55.634 54.840 0.040 0.000 0.875 128 L CB 0.063 42.163 42.059 0.069 0.000 1.171 128 L HN 0.951 nan 8.230 nan 0.000 0.463 129 L N 2.503 123.750 121.223 0.039 0.000 2.416 129 L HA 0.255 4.595 4.340 -0.000 0.000 0.188 129 L C 0.644 177.555 176.870 0.069 0.000 1.145 129 L CA 0.158 55.023 54.840 0.042 0.000 0.826 129 L CB -0.389 41.681 42.059 0.018 0.000 1.064 129 L HN 0.484 nan 8.230 nan 0.000 0.490 130 T N -1.141 113.446 114.554 0.054 0.000 2.895 130 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 130 T C -0.892 173.857 174.700 0.082 0.000 1.014 130 T CA -0.345 61.798 62.100 0.073 0.000 1.037 130 T CB 1.968 70.855 68.868 0.032 0.000 1.006 130 T HN 0.050 nan 8.240 nan 0.000 0.468 131 H N 0.378 119.449 119.070 0.001 0.000 2.915 131 H HA 0.784 5.340 4.556 -0.000 0.000 0.298 131 H C -0.267 175.063 175.328 0.003 0.000 1.516 131 H CA -0.208 55.842 56.048 0.003 0.000 1.480 131 H CB 1.377 31.141 29.762 0.003 0.000 1.847 131 H HN 0.648 nan 8.280 nan 0.000 0.806 132 D N -1.579 118.886 120.400 0.108 0.000 3.105 132 D HA 0.000 4.640 4.640 -0.000 0.000 0.297 132 D C -0.057 176.269 176.300 0.043 0.000 1.148 132 D CA -0.461 53.574 54.000 0.057 0.000 0.721 132 D CB 0.638 41.449 40.800 0.018 0.000 1.295 132 D HN 0.575 nan 8.370 nan 0.000 0.457 133 R N 0.031 120.549 120.500 0.031 0.000 2.246 133 R HA 0.212 4.552 4.340 -0.000 0.000 0.199 133 R C 1.315 177.620 176.300 0.008 0.000 0.984 133 R CA 0.494 56.608 56.100 0.024 0.000 1.015 133 R CB 0.301 30.614 30.300 0.022 0.000 0.930 133 R HN 0.283 nan 8.270 nan 0.000 0.475 134 N N -0.349 118.352 118.700 0.002 0.000 2.564 134 N HA 0.024 4.764 4.740 -0.000 0.000 0.202 134 N C -0.113 175.388 175.510 -0.015 0.000 1.052 134 N CA 0.391 53.438 53.050 -0.004 0.000 0.872 134 N CB 0.959 39.446 38.487 -0.000 0.000 1.303 134 N HN -0.087 nan 8.380 nan 0.000 0.440 135 V N 0.839 120.740 119.914 -0.022 0.000 2.656 135 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 135 V C -1.455 174.598 176.094 -0.068 0.000 1.051 135 V CA -0.771 61.508 62.300 -0.035 0.000 0.893 135 V CB 1.577 33.387 31.823 -0.022 0.000 0.999 135 V HN 0.190 nan 8.190 nan 0.000 0.426 136 A N 6.274 129.040 122.820 -0.091 0.000 2.267 136 A HA 0.730 5.050 4.320 -0.000 0.000 0.315 136 A C -0.703 176.829 177.584 -0.087 0.000 1.297 136 A CA -0.452 51.495 52.037 -0.149 0.000 0.865 136 A CB 1.033 19.919 19.000 -0.190 0.000 1.165 136 A HN 0.949 nan 8.150 nan 0.000 0.513 137 V N 3.836 123.711 119.914 -0.065 0.000 2.408 137 V HA 0.318 4.438 4.120 -0.000 0.000 0.267 137 V C -0.032 176.041 176.094 -0.036 0.000 1.047 137 V CA -0.169 62.105 62.300 -0.042 0.000 0.937 137 V CB 0.973 32.781 31.823 -0.024 0.000 0.999 137 V HN 0.582 nan 8.190 nan 0.000 0.472 138 V N 5.139 125.026 119.914 -0.045 0.000 2.495 138 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 138 V C 0.027 176.087 176.094 -0.057 0.000 1.031 138 V CA -1.049 61.227 62.300 -0.040 0.000 0.871 138 V CB 1.916 33.717 31.823 -0.037 0.000 0.988 138 V HN 0.834 nan 8.190 nan 0.000 0.432 139 K N 5.057 125.434 120.400 -0.039 0.000 2.267 139 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 139 K C -0.667 175.903 176.600 -0.050 0.000 1.078 139 K CA -0.455 55.805 56.287 -0.045 0.000 0.903 139 K CB 0.515 33.000 32.500 -0.025 0.000 1.111 139 K HN 0.597 nan 8.250 nan 0.000 0.475 140 L N 6.076 127.249 121.223 -0.084 0.000 2.466 140 L HA 0.231 4.571 4.340 -0.000 0.000 0.257 140 L C -1.020 175.825 176.870 -0.041 0.000 1.189 140 L CA -1.878 52.913 54.840 -0.082 0.000 0.813 140 L CB 0.508 42.467 42.059 -0.167 0.000 1.118 140 L HN 0.593 nan 8.230 nan 0.000 0.471 141 P HA -0.190 nan 4.420 nan 0.000 0.220 141 P C 1.189 178.485 177.300 -0.006 0.000 1.144 141 P CA 1.426 64.524 63.100 -0.002 0.000 0.800 141 P CB 0.075 31.784 31.700 0.014 0.000 0.772 142 S N -1.822 113.869 115.700 -0.016 0.000 2.527 142 S HA 0.226 4.696 4.470 -0.000 0.000 0.222 142 S C 1.731 176.321 174.600 -0.017 0.000 0.985 142 S CA 0.774 58.966 58.200 -0.013 0.000 0.921 142 S CB -0.990 62.198 63.200 -0.019 0.000 0.772 142 S HN 0.322 nan 8.310 nan 0.000 0.529 143 G N 0.894 109.679 108.800 -0.025 0.000 2.179 143 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 143 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 143 G C -0.161 174.719 174.900 -0.034 0.000 0.990 143 G CA 0.109 45.195 45.100 -0.023 0.000 0.646 143 G HN 0.765 nan 8.290 nan 0.000 0.517 144 E N 0.907 121.078 120.200 -0.050 0.000 2.383 144 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 144 E C 0.558 177.114 176.600 -0.073 0.000 1.050 144 E CA -0.588 55.775 56.400 -0.061 0.000 0.896 144 E CB 0.199 29.851 29.700 -0.081 0.000 0.982 144 E HN 0.134 nan 8.360 nan 0.000 0.424 145 M N 3.995 123.558 119.600 -0.061 0.000 2.094 145 M HA 0.219 4.699 4.480 -0.000 0.000 0.348 145 M C -0.490 175.763 176.300 -0.078 0.000 1.267 145 M CA -0.482 54.782 55.300 -0.059 0.000 1.125 145 M CB 0.270 32.847 32.600 -0.039 0.000 1.527 145 M HN 0.264 nan 8.290 nan 0.000 0.447 146 K N 3.687 124.024 120.400 -0.104 0.000 2.240 146 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 146 K C -0.613 175.938 176.600 -0.081 0.000 1.018 146 K CA -0.235 55.977 56.287 -0.125 0.000 0.874 146 K CB 0.905 33.265 32.500 -0.235 0.000 1.098 146 K HN 0.470 nan 8.250 nan 0.000 0.458 147 R N 4.241 124.707 120.500 -0.057 0.000 2.298 147 R HA 0.417 4.757 4.340 -0.000 0.000 0.310 147 R C -0.456 175.830 176.300 -0.023 0.000 1.068 147 R CA -0.323 55.755 56.100 -0.037 0.000 0.957 147 R CB 0.460 30.745 30.300 -0.025 0.000 1.003 147 R HN 0.446 nan 8.270 nan 0.000 0.454 148 L N 1.108 122.318 121.223 -0.021 0.000 2.371 148 L HA 0.291 4.631 4.340 -0.000 0.000 0.262 148 L C -0.218 176.645 176.870 -0.011 0.000 1.006 148 L CA -1.110 53.732 54.840 0.002 0.000 0.818 148 L CB 2.190 44.264 42.059 0.025 0.000 1.354 148 L HN 0.544 nan 8.230 nan 0.000 0.415 149 D N 3.934 124.337 120.400 0.005 0.000 2.434 149 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 149 D C -1.557 174.731 176.300 -0.020 0.000 1.185 149 D CA -1.028 52.969 54.000 -0.004 0.000 0.886 149 D CB 1.564 42.369 40.800 0.009 0.000 1.148 149 D HN 0.282 nan 8.370 nan 0.000 0.483 150 P HA -0.172 nan 4.420 nan 0.000 0.226 150 P C 0.946 178.227 177.300 -0.032 0.000 1.146 150 P CA 0.777 63.835 63.100 -0.071 0.000 0.773 150 P CB 0.488 32.141 31.700 -0.079 0.000 0.772 151 Q N -0.601 119.191 119.800 -0.012 0.000 2.389 151 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 151 Q C 0.456 176.460 176.000 0.006 0.000 0.944 151 Q CA 0.166 55.969 55.803 -0.001 0.000 0.908 151 Q CB -1.030 27.710 28.738 0.002 0.000 1.002 151 Q HN 0.176 nan 8.270 nan 0.000 0.493 152 C N 2.297 121.605 119.300 0.014 0.000 2.634 152 C HA 0.151 4.611 4.460 -0.000 0.000 0.418 152 C C 0.617 175.625 174.990 0.029 0.000 1.373 152 C CA -0.379 58.660 59.018 0.035 0.000 1.756 152 C CB -0.572 27.205 27.740 0.060 0.000 2.589 152 C HN 0.379 nan 8.230 nan 0.000 0.602 153 R N 2.021 122.541 120.500 0.034 0.000 2.560 153 R HA 0.705 5.045 4.340 -0.000 0.000 0.270 153 R C -0.075 176.234 176.300 0.015 0.000 1.074 153 R CA -0.195 55.890 56.100 -0.024 0.000 1.140 153 R CB 0.816 31.055 30.300 -0.102 0.000 1.073 153 R HN 0.857 nan 8.270 nan 0.000 0.527 154 A N 0.462 123.238 122.820 -0.073 0.000 2.599 154 A HA 0.507 4.827 4.320 -0.000 0.000 0.290 154 A C -1.188 176.372 177.584 -0.039 0.000 1.101 154 A CA -0.689 51.372 52.037 0.040 0.000 0.674 154 A CB 2.011 21.059 19.000 0.081 0.000 1.277 154 A HN 0.520 nan 8.150 nan 0.000 0.419 155 T N 1.475 116.071 114.554 0.071 0.000 2.797 155 T HA 0.527 4.877 4.350 -0.000 0.000 0.279 155 T C 0.036 174.765 174.700 0.049 0.000 0.991 155 T CA -0.084 62.049 62.100 0.054 0.000 0.979 155 T CB 0.481 69.426 68.868 0.128 0.000 0.943 155 T HN 0.443 nan 8.240 nan 0.000 0.444 156 I N 3.221 123.808 120.570 0.030 0.000 2.618 156 I HA 0.458 4.628 4.170 -0.000 0.000 0.284 156 I C 1.190 177.324 176.117 0.030 0.000 1.146 156 I CA 0.684 62.001 61.300 0.028 0.000 1.425 156 I CB -0.007 38.005 38.000 0.019 0.000 1.383 156 I HN 0.935 nan 8.210 nan 0.000 0.562 157 G N 4.432 113.249 108.800 0.029 0.000 2.462 157 G HA2 0.042 4.002 3.960 -0.000 0.000 0.685 157 G HA3 0.042 4.002 3.960 -0.000 0.000 0.685 157 G C -0.853 174.064 174.900 0.028 0.000 1.295 157 G CA -0.527 44.588 45.100 0.025 0.000 0.941 157 G HN 0.853 nan 8.290 nan 0.000 0.554 158 V N -1.707 118.220 119.914 0.022 0.000 2.713 158 V HA 0.842 4.962 4.120 -0.000 0.000 0.307 158 V C 1.076 177.181 176.094 0.019 0.000 1.052 158 V CA -0.784 61.529 62.300 0.021 0.000 0.967 158 V CB 1.479 33.312 31.823 0.015 0.000 1.019 158 V HN 1.422 nan 8.190 nan 0.000 0.459 159 V N 3.418 123.343 119.914 0.019 0.000 2.763 159 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 159 V C 1.514 177.612 176.094 0.006 0.000 1.059 159 V CA 0.908 63.215 62.300 0.013 0.000 1.138 159 V CB 0.438 32.267 31.823 0.009 0.000 0.940 159 V HN 1.311 nan 8.190 nan 0.000 0.489 160 G N 2.245 111.046 108.800 0.002 0.000 2.683 160 G HA2 0.433 4.393 3.960 -0.000 0.000 0.260 160 G HA3 0.433 4.393 3.960 -0.000 0.000 0.260 160 G C 1.075 175.973 174.900 -0.003 0.000 1.238 160 G CA 0.136 45.236 45.100 -0.000 0.000 0.934 160 G HN 1.935 nan 8.290 nan 0.000 0.534 161 G N -1.843 106.955 108.800 -0.002 0.000 2.168 161 G HA2 0.087 4.047 3.960 -0.000 0.000 0.263 161 G HA3 0.087 4.047 3.960 -0.000 0.000 0.263 161 G C 0.964 175.860 174.900 -0.006 0.000 0.977 161 G CA 0.725 45.823 45.100 -0.003 0.000 0.659 161 G HN 1.769 nan 8.290 nan 0.000 0.533 162 G N -1.143 107.654 108.800 -0.005 0.000 2.568 162 G HA2 0.456 4.416 3.960 -0.000 0.000 0.231 162 G HA3 0.456 4.416 3.960 -0.000 0.000 0.231 162 G C 1.577 176.471 174.900 -0.011 0.000 1.261 162 G CA 1.538 46.635 45.100 -0.006 0.000 0.855 162 G HN 1.975 nan 8.290 nan 0.000 0.576 163 G N 0.597 109.389 108.800 -0.013 0.000 2.159 163 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 163 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 163 G C 1.344 176.223 174.900 -0.034 0.000 0.977 163 G CA 1.008 46.096 45.100 -0.021 0.000 0.652 163 G HN 0.929 nan 8.290 nan 0.000 0.531 164 R N -0.039 120.440 120.500 -0.035 0.000 2.096 164 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 164 R C 2.352 178.600 176.300 -0.087 0.000 1.127 164 R CA 2.114 58.181 56.100 -0.056 0.000 0.968 164 R CB -0.518 29.758 30.300 -0.040 0.000 0.861 164 R HN 0.342 nan 8.270 nan 0.000 0.440 165 T N 1.228 115.747 114.554 -0.058 0.000 3.007 165 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 165 T C 0.735 175.396 174.700 -0.064 0.000 1.107 165 T CA 1.194 63.260 62.100 -0.058 0.000 1.118 165 T CB -0.178 68.683 68.868 -0.012 0.000 0.889 165 T HN 0.363 nan 8.240 nan 0.000 0.506 166 D N 1.092 121.459 120.400 -0.056 0.000 2.218 166 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 166 D C 1.033 177.296 176.300 -0.062 0.000 0.976 166 D CA 0.981 54.953 54.000 -0.046 0.000 0.853 166 D CB 0.055 40.835 40.800 -0.035 0.000 0.939 166 D HN 0.359 nan 8.370 nan 0.000 0.481 167 K N 1.841 122.180 120.400 -0.101 0.000 2.211 167 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 167 K C -2.415 174.078 176.600 -0.178 0.000 1.024 167 K CA -1.660 54.557 56.287 -0.117 0.000 0.887 167 K CB 1.543 33.970 32.500 -0.122 0.000 1.084 167 K HN -0.129 nan 8.250 nan 0.000 0.463 168 P HA 0.009 nan 4.420 nan 0.000 0.272 168 P C 0.102 177.333 177.300 -0.115 0.000 1.223 168 P CA -0.082 62.974 63.100 -0.074 0.000 0.784 168 P CB 0.440 32.147 31.700 0.012 0.000 0.923 169 F N 0.792 120.752 119.950 0.016 0.000 2.451 169 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 169 F C 2.176 177.992 175.800 0.027 0.000 1.101 169 F CA 0.928 58.937 58.000 0.015 0.000 1.436 169 F CB -0.351 38.653 39.000 0.005 0.000 1.074 169 F HN 0.068 nan 8.300 nan 0.000 0.553 170 V N -1.609 118.414 119.914 0.181 0.000 0.489 170 V HA -0.432 3.688 4.120 -0.000 0.000 0.092 170 V C 0.307 176.480 176.094 0.132 0.000 2.367 170 V CA 2.298 64.671 62.300 0.122 0.000 3.630 170 V CB -1.553 30.319 31.823 0.080 0.000 0.914 170 V HN 0.491 nan 8.190 nan 0.000 0.957 171 K N -0.270 120.224 120.400 0.156 0.000 2.464 171 K HA 0.897 5.217 4.320 -0.000 0.000 0.253 171 K C 0.697 177.384 176.600 0.145 0.000 0.933 171 K CA -0.161 56.206 56.287 0.133 0.000 0.801 171 K CB 2.499 35.062 32.500 0.105 0.000 1.271 171 K HN 0.454 nan 8.250 nan 0.000 0.430 172 A N 2.720 125.628 122.820 0.147 0.000 1.929 172 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 172 A C 2.095 179.759 177.584 0.133 0.000 1.211 172 A CA 2.611 54.772 52.037 0.207 0.000 0.657 172 A CB -1.735 17.413 19.000 0.247 0.000 0.827 172 A HN 1.040 nan 8.150 nan 0.000 0.462 173 G N -0.257 108.603 108.800 0.099 0.000 2.505 173 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.220 173 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.220 173 G C 1.362 176.326 174.900 0.106 0.000 1.145 173 G CA 1.402 46.529 45.100 0.045 0.000 0.761 173 G HN 0.592 nan 8.290 nan 0.000 0.571 174 N N 0.227 119.033 118.700 0.177 0.000 2.270 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 174 N C 2.081 177.653 175.510 0.104 0.000 1.016 174 N CA 0.593 53.804 53.050 0.269 0.000 0.870 174 N CB -0.193 38.496 38.487 0.337 0.000 0.979 174 N HN 0.136 nan 8.380 nan 0.000 0.431 175 K N 0.654 120.905 120.400 -0.248 0.000 2.057 175 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 175 K C 1.859 177.923 176.600 -0.893 0.000 1.050 175 K CA 0.924 56.686 56.287 -0.875 0.000 0.935 175 K CB -0.548 31.316 32.500 -1.061 0.000 0.715 175 K HN 0.363 nan 8.250 nan 0.000 0.439 176 H N 0.371 118.935 119.070 -0.843 0.000 2.289 176 H HA -0.169 4.387 4.556 -0.000 0.000 0.294 176 H C 2.009 177.085 175.328 -0.421 0.000 1.095 176 H CA 2.381 58.038 56.048 -0.651 0.000 1.256 176 H CB -0.022 29.495 29.762 -0.409 0.000 1.359 176 H HN 0.309 nan 8.280 nan 0.000 0.487 177 H N 0.147 119.181 119.070 -0.060 0.000 2.387 177 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 177 H C 2.375 177.637 175.328 -0.110 0.000 1.090 177 H CA 1.449 57.479 56.048 -0.031 0.000 1.332 177 H CB -0.209 29.600 29.762 0.079 0.000 1.386 177 H HN 0.431 nan 8.280 nan 0.000 0.516 178 K N 0.409 120.795 120.400 -0.025 0.000 1.985 178 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 178 K C 2.193 178.716 176.600 -0.129 0.000 1.047 178 K CA 1.322 57.592 56.287 -0.028 0.000 0.932 178 K CB -0.028 32.472 32.500 -0.000 0.000 0.716 178 K HN -0.022 nan 8.250 nan 0.000 0.439 179 M N 1.628 121.038 119.600 -0.316 0.000 2.195 179 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 179 M C 1.862 178.050 176.300 -0.186 0.000 1.066 179 M CA 1.636 56.755 55.300 -0.303 0.000 1.089 179 M CB -0.171 32.120 32.600 -0.514 0.000 1.377 179 M HN 0.067 nan 8.290 nan 0.000 0.411 180 K N -0.836 119.429 120.400 -0.225 0.000 2.439 180 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 180 K C 0.963 177.532 176.600 -0.050 0.000 1.041 180 K CA 1.052 57.248 56.287 -0.152 0.000 0.970 180 K CB 0.021 32.403 32.500 -0.197 0.000 0.773 180 K HN 0.339 nan 8.250 nan 0.000 0.479 181 A N 0.781 123.595 122.820 -0.010 0.000 2.460 181 A HA 0.211 4.531 4.320 -0.000 0.000 0.258 181 A C -0.160 177.503 177.584 0.133 0.000 1.300 181 A CA -0.372 51.712 52.037 0.078 0.000 0.913 181 A CB 0.185 19.255 19.000 0.116 0.000 1.031 181 A HN 0.011 nan 8.150 nan 0.000 0.512 182 R N -1.414 119.123 120.500 0.062 0.000 2.867 182 R HA 0.474 4.814 4.340 -0.000 0.000 0.268 182 R C 0.075 176.414 176.300 0.064 0.000 1.014 182 R CA -0.372 55.784 56.100 0.093 0.000 0.946 182 R CB 1.148 31.476 30.300 0.047 0.000 1.208 182 R HN 0.134 nan 8.270 nan 0.000 0.477 183 G N 0.889 109.744 108.800 0.092 0.000 2.985 183 G HA2 0.322 4.282 3.960 -0.000 0.000 0.282 183 G HA3 0.322 4.282 3.960 -0.000 0.000 0.282 183 G C -0.659 174.300 174.900 0.098 0.000 0.791 183 G CA 0.288 45.438 45.100 0.084 0.000 1.934 183 G HN 0.303 nan 8.290 nan 0.000 0.563 184 T N 0.241 114.840 114.554 0.074 0.000 2.982 184 T HA 0.346 4.696 4.350 -0.000 0.000 0.321 184 T C -0.705 174.038 174.700 0.071 0.000 1.229 184 T CA -0.834 61.327 62.100 0.102 0.000 1.044 184 T CB 2.337 71.260 68.868 0.091 0.000 1.184 184 T HN 0.395 nan 8.240 nan 0.000 0.477 185 K N 1.662 122.120 120.400 0.098 0.000 2.201 185 K HA 0.608 4.928 4.320 -0.000 0.000 0.278 185 K C -1.617 175.080 176.600 0.162 0.000 1.027 185 K CA -0.528 55.770 56.287 0.019 0.000 0.909 185 K CB 0.723 33.202 32.500 -0.035 0.000 1.062 185 K HN 0.674 nan 8.250 nan 0.000 0.465 186 W N 6.655 127.905 121.300 -0.082 0.000 3.479 186 W HA 0.395 5.055 4.660 -0.000 0.000 0.304 186 W C -2.372 174.109 176.519 -0.064 0.000 1.243 186 W CA -1.302 56.003 57.345 -0.067 0.000 1.202 186 W CB 1.080 30.487 29.460 -0.089 0.000 1.346 186 W HN 0.651 nan 8.180 nan 0.000 0.539 187 P HA 0.297 nan 4.420 nan 0.000 0.293 187 P C -1.117 175.823 177.300 -0.600 0.000 1.298 187 P CA -0.073 62.189 63.100 -1.397 0.000 0.757 187 P CB 0.821 31.628 31.700 -1.489 0.000 1.262 188 N N -0.654 117.738 118.700 -0.512 0.000 2.417 188 N HA 0.304 5.043 4.740 -0.000 0.000 0.274 188 N C -0.725 174.677 175.510 -0.181 0.000 0.987 188 N CA -0.426 52.492 53.050 -0.220 0.000 0.912 188 N CB 1.924 40.352 38.487 -0.100 0.000 1.177 188 N HN 0.102 nan 8.380 nan 0.000 0.490 189 V N 2.651 122.485 119.914 -0.134 0.000 2.481 189 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 189 V C 0.740 176.774 176.094 -0.100 0.000 1.042 189 V CA -0.758 61.475 62.300 -0.111 0.000 0.928 189 V CB 1.076 32.844 31.823 -0.093 0.000 0.986 189 V HN 0.473 nan 8.190 nan 0.000 0.462 190 R N 2.846 123.294 120.500 -0.087 0.000 2.491 190 R HA 0.309 4.649 4.340 -0.000 0.000 0.283 190 R C 1.582 177.796 176.300 -0.143 0.000 1.072 190 R CA 0.443 56.491 56.100 -0.086 0.000 1.048 190 R CB 0.474 30.750 30.300 -0.041 0.000 0.983 190 R HN 0.935 nan 8.270 nan 0.000 0.450 191 G N 1.485 110.120 108.800 -0.274 0.000 2.529 191 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 191 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 191 G C 1.116 175.939 174.900 -0.130 0.000 1.177 191 G CA 0.720 45.488 45.100 -0.553 0.000 0.773 191 G HN 0.421 nan 8.290 nan 0.000 0.573 192 V N 1.329 121.257 119.914 0.024 0.000 3.284 192 V HA 0.036 4.156 4.120 -0.000 0.000 0.273 192 V C 2.706 178.808 176.094 0.013 0.000 1.178 192 V CA 1.501 63.830 62.300 0.049 0.000 1.177 192 V CB -0.393 31.442 31.823 0.020 0.000 0.793 192 V HN 0.538 nan 8.190 nan 0.000 0.536 193 A N -1.546 121.266 122.820 -0.013 0.000 2.303 193 A HA 0.391 4.711 4.320 -0.000 0.000 0.217 193 A C 1.175 178.754 177.584 -0.009 0.000 1.205 193 A CA 0.024 52.053 52.037 -0.012 0.000 0.875 193 A CB 0.024 19.008 19.000 -0.028 0.000 0.910 193 A HN 0.457 nan 8.150 nan 0.000 0.501 194 M N -0.224 119.373 119.600 -0.005 0.000 2.310 194 M HA 0.276 4.756 4.480 -0.000 0.000 0.241 194 M C -0.244 176.075 176.300 0.032 0.000 1.162 194 M CA -0.587 54.719 55.300 0.011 0.000 0.958 194 M CB 0.065 32.675 32.600 0.017 0.000 1.348 194 M HN 0.081 nan 8.290 nan 0.000 0.541 195 N N -0.268 118.454 118.700 0.037 0.000 2.482 195 N HA 0.357 5.096 4.740 -0.000 0.000 0.279 195 N C 0.487 176.028 175.510 0.050 0.000 1.182 195 N CA -0.058 53.014 53.050 0.036 0.000 0.969 195 N CB 1.302 39.804 38.487 0.025 0.000 1.201 195 N HN 0.714 nan 8.380 nan 0.000 0.523 196 A N 0.763 123.606 122.820 0.039 0.000 1.873 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 196 A C 2.095 179.698 177.584 0.032 0.000 1.193 196 A CA 1.974 54.034 52.037 0.038 0.000 0.629 196 A CB -1.024 17.991 19.000 0.024 0.000 0.826 196 A HN 0.480 nan 8.150 nan 0.000 0.447 197 V N 0.481 120.408 119.914 0.023 0.000 2.453 197 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 197 V C 1.511 177.615 176.094 0.017 0.000 1.068 197 V CA 2.847 65.155 62.300 0.014 0.000 1.070 197 V CB -0.610 31.220 31.823 0.012 0.000 0.664 197 V HN 0.600 nan 8.190 nan 0.000 0.461 198 D N -2.065 118.358 120.400 0.039 0.000 2.354 198 D HA 0.157 4.797 4.640 -0.000 0.000 0.209 198 D C 0.420 176.784 176.300 0.106 0.000 1.015 198 D CA 0.513 54.547 54.000 0.057 0.000 0.867 198 D CB 0.318 41.155 40.800 0.061 0.000 0.933 198 D HN 0.725 nan 8.370 nan 0.000 0.520 199 H N -1.419 117.638 119.070 -0.022 0.000 3.121 199 H HA 0.122 4.678 4.556 -0.000 0.000 0.337 199 H C -2.117 173.191 175.328 -0.033 0.000 1.198 199 H CA -0.887 55.132 56.048 -0.049 0.000 1.274 199 H CB 2.059 31.796 29.762 -0.042 0.000 1.954 199 H HN -0.337 nan 8.280 nan 0.000 0.531 200 P HA -0.163 nan 4.420 nan 0.000 0.218 200 P C 1.025 178.454 177.300 0.215 0.000 1.146 200 P CA 1.464 64.468 63.100 -0.160 0.000 0.813 200 P CB 0.122 31.617 31.700 -0.342 0.000 0.778 201 F N -0.200 119.914 119.950 0.274 0.000 2.743 201 F HA 0.147 4.674 4.527 -0.000 0.000 0.297 201 F C 1.945 177.786 175.800 0.069 0.000 1.131 201 F CA -0.533 57.577 58.000 0.184 0.000 1.426 201 F CB -0.120 39.013 39.000 0.222 0.000 1.116 201 F HN -0.073 nan 8.300 nan 0.000 0.583 202 G N 0.476 109.447 108.800 0.285 0.000 2.699 202 G HA2 0.386 4.346 3.960 -0.000 0.000 0.246 202 G HA3 0.386 4.346 3.960 -0.000 0.000 0.246 202 G C 0.285 175.222 174.900 0.061 0.000 1.219 202 G CA 0.391 45.571 45.100 0.134 0.000 0.866 202 G HN 0.499 nan 8.290 nan 0.000 0.572 203 G N -1.788 107.034 108.800 0.037 0.000 2.757 203 G HA2 0.571 4.531 3.960 -0.000 0.000 0.638 203 G HA3 0.571 4.531 3.960 -0.000 0.000 0.638 203 G C 0.451 175.356 174.900 0.008 0.000 1.344 203 G CA 0.349 45.462 45.100 0.021 0.000 0.855 203 G HN 2.953 nan 8.290 nan 0.000 0.537 204 G N -2.189 106.628 108.800 0.028 0.000 2.570 204 G HA2 0.498 4.458 3.960 -0.000 0.000 0.686 204 G HA3 0.498 4.458 3.960 -0.000 0.000 0.686 204 G C 1.092 176.037 174.900 0.076 0.000 1.257 204 G CA 0.772 45.915 45.100 0.071 0.000 0.846 204 G HN 2.361 nan 8.290 nan 0.000 0.627 205 G N -0.405 108.448 108.800 0.089 0.000 2.683 205 G HA2 0.444 4.404 3.960 -0.000 0.000 0.213 205 G HA3 0.444 4.404 3.960 -0.000 0.000 0.213 205 G C 0.778 175.711 174.900 0.054 0.000 1.142 205 G CA 1.388 46.520 45.100 0.055 0.000 0.793 205 G HN 1.123 nan 8.290 nan 0.000 0.534 206 R N -0.969 119.587 120.500 0.092 0.000 2.869 206 R HA 0.554 4.894 4.340 -0.000 0.000 0.263 206 R C -1.310 175.091 176.300 0.168 0.000 1.066 206 R CA -0.879 55.271 56.100 0.084 0.000 0.960 206 R CB 0.906 31.220 30.300 0.024 0.000 1.221 206 R HN -0.040 nan 8.270 nan 0.000 0.474 207 Q N 1.079 120.954 119.800 0.124 0.000 2.360 207 Q HA 0.269 4.609 4.340 -0.000 0.000 0.254 207 Q C -1.317 174.791 176.000 0.180 0.000 0.975 207 Q CA -0.322 55.553 55.803 0.120 0.000 0.912 207 Q CB 0.921 29.689 28.738 0.051 0.000 1.212 207 Q HN 0.752 nan 8.270 nan 0.000 0.452 208 H N 0.009 119.048 119.070 -0.052 0.000 3.094 208 H HA 0.444 5.000 4.556 -0.000 0.000 0.335 208 H C -3.021 172.216 175.328 -0.152 0.000 1.254 208 H CA -2.146 53.843 56.048 -0.099 0.000 1.240 208 H CB 0.904 30.618 29.762 -0.081 0.000 1.936 208 H HN 0.269 nan 8.280 nan 0.000 0.536 209 P HA 0.056 nan 4.420 nan 0.000 0.271 209 P C 0.749 177.766 177.300 -0.472 0.000 1.218 209 P CA 0.338 63.036 63.100 -0.669 0.000 0.780 209 P CB 1.556 32.519 31.700 -1.228 0.000 0.901 210 G N 3.323 111.935 108.800 -0.313 0.000 2.434 210 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 210 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 210 G C 0.642 175.497 174.900 -0.075 0.000 1.202 210 G CA 0.681 45.675 45.100 -0.177 0.000 0.788 210 G HN 0.482 nan 8.290 nan 0.000 0.539 211 K N 0.121 120.506 120.400 -0.025 0.000 2.502 211 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 211 K C -2.454 174.137 176.600 -0.014 0.000 1.053 211 K CA -1.711 54.583 56.287 0.011 0.000 1.002 211 K CB 0.709 33.247 32.500 0.063 0.000 1.384 211 K HN -0.010 nan 8.250 nan 0.000 0.537 212 P HA 0.127 nan 4.420 nan 0.000 0.277 212 P C -0.688 176.660 177.300 0.080 0.000 1.240 212 P CA -0.179 62.931 63.100 0.017 0.000 0.798 212 P CB 0.890 32.607 31.700 0.028 0.000 0.979 213 K N 0.042 120.490 120.400 0.079 0.000 2.296 213 K HA 0.064 4.384 4.320 -0.000 0.000 0.200 213 K C 0.636 177.352 176.600 0.193 0.000 1.048 213 K CA 0.575 57.002 56.287 0.234 0.000 0.966 213 K CB -0.041 32.563 32.500 0.173 0.000 0.754 213 K HN 0.344 nan 8.250 nan 0.000 0.466 214 S N 1.581 117.347 115.700 0.110 0.000 2.481 214 S HA 0.173 4.643 4.470 -0.000 0.000 0.276 214 S C -0.286 174.356 174.600 0.071 0.000 1.247 214 S CA -0.472 57.776 58.200 0.080 0.000 1.053 214 S CB 0.373 63.605 63.200 0.053 0.000 0.925 214 S HN 0.107 nan 8.310 nan 0.000 0.491 215 I N 2.943 123.547 120.570 0.058 0.000 2.562 215 I HA 0.431 4.601 4.170 -0.000 0.000 0.301 215 I C 0.368 176.497 176.117 0.020 0.000 1.003 215 I CA -0.264 61.058 61.300 0.036 0.000 1.127 215 I CB 1.870 39.880 38.000 0.017 0.000 1.304 215 I HN 0.566 nan 8.210 nan 0.000 0.446 216 S N 5.461 121.169 115.700 0.012 0.000 2.573 216 S HA 0.132 4.602 4.470 -0.000 0.000 0.277 216 S C 1.365 175.965 174.600 0.001 0.000 1.346 216 S CA -0.034 58.170 58.200 0.007 0.000 1.034 216 S CB 0.563 63.766 63.200 0.004 0.000 0.879 216 S HN 0.701 nan 8.310 nan 0.000 0.528 217 R N 2.048 122.549 120.500 0.002 0.000 2.115 217 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 217 R C 1.109 177.406 176.300 -0.006 0.000 1.111 217 R CA 1.136 57.235 56.100 -0.001 0.000 0.976 217 R CB -0.843 29.458 30.300 0.001 0.000 0.870 217 R HN 0.693 nan 8.270 nan 0.000 0.445 218 N N 0.675 119.372 118.700 -0.006 0.000 2.515 218 N HA -0.016 4.724 4.740 -0.000 0.000 0.185 218 N C 0.266 175.767 175.510 -0.014 0.000 1.109 218 N CA 0.304 53.349 53.050 -0.009 0.000 0.903 218 N CB 0.013 38.496 38.487 -0.006 0.000 0.969 218 N HN 0.074 nan 8.380 nan 0.000 0.450 219 A N 2.928 125.738 122.820 -0.016 0.000 2.540 219 A HA 0.186 4.506 4.320 -0.000 0.000 0.239 219 A C -1.851 175.713 177.584 -0.032 0.000 1.061 219 A CA -0.705 51.317 52.037 -0.025 0.000 0.758 219 A CB -0.161 18.821 19.000 -0.029 0.000 0.991 219 A HN 0.051 nan 8.150 nan 0.000 0.502 220 P HA 0.273 nan 4.420 nan 0.000 0.277 220 P C -2.773 174.494 177.300 -0.054 0.000 1.240 220 P CA -1.533 61.542 63.100 -0.041 0.000 0.798 220 P CB 0.215 31.892 31.700 -0.038 0.000 0.979 221 P HA 0.033 nan 4.420 nan 0.000 0.266 221 P C 0.867 178.121 177.300 -0.077 0.000 1.195 221 P CA 0.945 64.005 63.100 -0.065 0.000 0.768 221 P CB 0.143 31.808 31.700 -0.058 0.000 0.838 222 G N 2.681 111.421 108.800 -0.100 0.000 2.278 222 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 222 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 222 G C 1.046 175.851 174.900 -0.159 0.000 1.000 222 G CA 0.262 45.293 45.100 -0.116 0.000 0.635 222 G HN 0.638 nan 8.290 nan 0.000 0.495 223 R N 0.604 121.019 120.500 -0.142 0.000 2.507 223 R HA 0.259 4.599 4.340 -0.000 0.000 0.230 223 R C 0.827 177.031 176.300 -0.160 0.000 0.897 223 R CA 0.357 56.361 56.100 -0.159 0.000 1.006 223 R CB 0.171 30.411 30.300 -0.100 0.000 1.341 223 R HN 0.153 nan 8.270 nan 0.000 0.604 224 K N 2.525 122.852 120.400 -0.122 0.000 2.228 224 K HA 0.141 4.461 4.320 -0.000 0.000 0.284 224 K C -0.735 175.790 176.600 -0.124 0.000 1.088 224 K CA -0.115 56.114 56.287 -0.096 0.000 0.941 224 K CB 0.445 32.908 32.500 -0.062 0.000 1.158 224 K HN 0.105 nan 8.250 nan 0.000 0.438 225 V N 0.056 119.874 119.914 -0.160 0.000 3.202 225 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 225 V C 0.299 176.313 176.094 -0.134 0.000 1.283 225 V CA -0.105 62.081 62.300 -0.189 0.000 1.065 225 V CB 0.923 32.514 31.823 -0.387 0.000 1.079 225 V HN 0.884 nan 8.190 nan 0.000 0.448 226 G N 0.931 109.694 108.800 -0.061 0.000 2.498 226 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.251 226 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.251 226 G C -0.715 174.256 174.900 0.119 0.000 1.170 226 G CA 0.389 45.583 45.100 0.156 0.000 0.944 226 G HN 1.200 nan 8.290 nan 0.000 0.567 227 D N 1.672 122.153 120.400 0.135 0.000 2.411 227 D HA 0.443 5.082 4.640 -0.000 0.000 0.225 227 D C 0.702 177.039 176.300 0.060 0.000 1.156 227 D CA 0.013 54.065 54.000 0.087 0.000 0.874 227 D CB 0.505 41.355 40.800 0.084 0.000 1.034 227 D HN 0.490 nan 8.370 nan 0.000 0.502 228 I N 1.459 122.054 120.570 0.041 0.000 2.533 228 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 228 I C 1.223 177.354 176.117 0.024 0.000 1.109 228 I CA -0.310 61.005 61.300 0.025 0.000 1.412 228 I CB 0.625 38.634 38.000 0.015 0.000 1.396 228 I HN 0.434 nan 8.210 nan 0.000 0.543 229 A N 4.606 127.439 122.820 0.021 0.000 2.624 229 A HA -0.204 4.116 4.320 -0.000 0.000 0.302 229 A C 0.872 178.469 177.584 0.021 0.000 1.504 229 A CA 0.840 52.888 52.037 0.018 0.000 0.804 229 A CB -2.090 16.917 19.000 0.013 0.000 1.020 229 A HN 0.922 nan 8.150 nan 0.000 0.444 230 S N -0.969 114.747 115.700 0.027 0.000 2.546 230 S HA 0.299 4.769 4.470 -0.000 0.000 0.290 230 S C 0.819 175.432 174.600 0.022 0.000 1.290 230 S CA 0.307 58.523 58.200 0.027 0.000 1.069 230 S CB 0.993 64.213 63.200 0.034 0.000 0.846 230 S HN 0.514 nan 8.310 nan 0.000 0.495 231 K N 2.016 122.427 120.400 0.019 0.000 2.418 231 K HA 0.071 4.391 4.320 -0.000 0.000 0.195 231 K C 0.690 177.299 176.600 0.016 0.000 1.035 231 K CA 0.475 56.771 56.287 0.015 0.000 1.003 231 K CB -0.087 32.421 32.500 0.013 0.000 0.793 231 K HN 0.893 nan 8.250 nan 0.000 0.494 232 R N -1.314 119.197 120.500 0.018 0.000 3.012 232 R HA 0.162 4.502 4.340 -0.000 0.000 0.287 232 R C -1.336 174.977 176.300 0.021 0.000 0.990 232 R CA -0.869 55.242 56.100 0.018 0.000 0.839 232 R CB 0.470 30.779 30.300 0.015 0.000 1.317 232 R HN -0.027 nan 8.270 nan 0.000 0.518 233 T N -2.107 112.460 114.554 0.021 0.000 2.812 233 T HA 0.818 5.168 4.350 -0.000 0.000 0.294 233 T C 0.629 175.341 174.700 0.020 0.000 1.159 233 T CA -0.222 61.892 62.100 0.023 0.000 1.008 233 T CB 1.401 70.285 68.868 0.027 0.000 1.289 233 T HN 1.780 nan 8.240 nan 0.000 0.514 234 G N 1.050 109.862 108.800 0.021 0.000 2.645 234 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 234 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 234 G C 0.217 175.127 174.900 0.017 0.000 1.331 234 G CA 0.266 45.377 45.100 0.018 0.000 0.890 234 G HN 0.983 nan 8.290 nan 0.000 0.572 235 R N -0.002 120.507 120.500 0.015 0.000 2.342 235 R HA 0.344 4.684 4.340 -0.000 0.000 0.204 235 R C 1.675 177.982 176.300 0.011 0.000 0.882 235 R CA 0.265 56.373 56.100 0.014 0.000 1.041 235 R CB 0.126 30.434 30.300 0.014 0.000 1.188 235 R HN 1.031 nan 8.270 nan 0.000 0.598 236 G N 1.321 110.127 108.800 0.010 0.000 2.474 236 G HA2 0.316 4.276 3.960 -0.000 0.000 0.233 236 G HA3 0.316 4.276 3.960 -0.000 0.000 0.233 236 G C 0.513 175.418 174.900 0.008 0.000 1.278 236 G CA 0.653 45.758 45.100 0.009 0.000 0.861 236 G HN 0.441 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