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 2otl_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 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 R N -0.386 120.105 120.500 -0.014 0.000 2.674 2 R HA 0.589 4.929 4.340 -0.000 0.000 0.266 2 R C 0.284 176.571 176.300 -0.022 0.000 1.016 2 R CA -0.864 55.228 56.100 -0.012 0.000 1.062 2 R CB 1.305 31.604 30.300 -0.002 0.000 1.142 2 R HN 0.423 nan 8.270 nan 0.000 0.517 3 R N 1.690 122.176 120.500 -0.023 0.000 2.537 3 R HA 0.123 4.463 4.340 -0.000 0.000 0.280 3 R C 0.586 176.869 176.300 -0.029 0.000 1.058 3 R CA -0.096 55.983 56.100 -0.036 0.000 1.057 3 R CB 0.094 30.371 30.300 -0.038 0.000 0.973 3 R HN 0.528 nan 8.270 nan 0.000 0.438 4 I N -0.773 119.769 120.570 -0.047 0.000 3.079 4 I HA -0.017 4.153 4.170 -0.000 0.000 0.295 4 I C 1.426 177.536 176.117 -0.011 0.000 1.094 4 I CA -0.497 60.791 61.300 -0.020 0.000 1.295 4 I CB 0.580 38.539 38.000 -0.068 0.000 1.443 4 I HN 0.646 nan 8.210 nan 0.000 0.607 5 Q N 2.127 121.947 119.800 0.034 0.000 2.096 5 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 5 Q C 1.968 177.931 176.000 -0.062 0.000 0.982 5 Q CA 2.200 58.019 55.803 0.027 0.000 0.850 5 Q CB -0.427 28.361 28.738 0.083 0.000 0.901 5 Q HN 1.056 nan 8.270 nan 0.000 0.422 6 G N 0.048 108.818 108.800 -0.050 0.000 2.479 6 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 6 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 6 G C 1.121 175.932 174.900 -0.148 0.000 1.115 6 G CA 0.657 45.702 45.100 -0.091 0.000 0.757 6 G HN 0.420 nan 8.290 nan 0.000 0.560 7 Q N -0.654 119.064 119.800 -0.137 0.000 2.163 7 Q HA 0.072 4.412 4.340 -0.000 0.000 0.198 7 Q C 2.821 178.700 176.000 -0.201 0.000 0.954 7 Q CA 0.357 56.076 55.803 -0.141 0.000 0.851 7 Q CB 0.003 28.682 28.738 -0.098 0.000 0.928 7 Q HN 0.190 nan 8.270 nan 0.000 0.459 8 R N 0.938 121.294 120.500 -0.239 0.000 2.091 8 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 8 R C 2.098 177.954 176.300 -0.740 0.000 1.136 8 R CA 1.340 57.247 56.100 -0.322 0.000 0.959 8 R CB -0.281 29.921 30.300 -0.163 0.000 0.856 8 R HN 0.156 nan 8.270 nan 0.000 0.437 9 R N -0.870 118.996 120.500 -1.055 0.000 2.136 9 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 9 R C 2.289 178.284 176.300 -0.508 0.000 1.131 9 R CA 1.786 57.201 56.100 -1.143 0.000 0.937 9 R CB -1.054 28.926 30.300 -0.532 0.000 0.863 9 R HN 0.458 nan 8.270 nan 0.000 0.435 10 G N 1.010 109.629 108.800 -0.300 0.000 2.545 10 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.222 10 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.222 10 G C 1.289 176.119 174.900 -0.118 0.000 1.126 10 G CA 1.014 46.019 45.100 -0.159 0.000 0.754 10 G HN 0.362 nan 8.290 nan 0.000 0.583 11 R N 0.153 120.571 120.500 -0.137 0.000 2.249 11 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 11 R C 1.875 178.170 176.300 -0.009 0.000 1.121 11 R CA 0.458 56.522 56.100 -0.060 0.000 0.997 11 R CB -0.375 29.899 30.300 -0.043 0.000 0.867 11 R HN 0.435 nan 8.270 nan 0.000 0.465 12 G N 2.037 110.836 108.800 -0.001 0.000 2.295 12 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 12 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 12 G C 0.289 175.261 174.900 0.119 0.000 1.055 12 G CA 0.571 45.713 45.100 0.069 0.000 0.922 12 G HN 0.468 nan 8.290 nan 0.000 0.503 13 T N -2.666 112.015 114.554 0.212 0.000 2.754 13 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 13 T C 1.682 176.468 174.700 0.143 0.000 0.997 13 T CA 0.637 62.845 62.100 0.181 0.000 0.982 13 T CB 1.488 70.491 68.868 0.224 0.000 1.027 13 T HN 0.752 nan 8.240 nan 0.000 0.529 14 S N 0.494 116.227 115.700 0.054 0.000 2.377 14 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 14 S C 2.134 176.702 174.600 -0.053 0.000 1.042 14 S CA 2.348 60.548 58.200 -0.001 0.000 1.086 14 S CB -1.549 61.636 63.200 -0.024 0.000 0.995 14 S HN 0.848 nan 8.310 nan 0.000 0.428 15 T N 0.862 115.321 114.554 -0.159 0.000 2.751 15 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 15 T C 1.224 175.630 174.700 -0.489 0.000 1.045 15 T CA 1.942 63.810 62.100 -0.386 0.000 1.142 15 T CB -0.518 67.963 68.868 -0.646 0.000 0.851 15 T HN 0.551 nan 8.240 nan 0.000 0.474 16 F N 0.139 120.093 119.950 0.006 0.000 2.714 16 F HA 0.297 4.824 4.527 -0.000 0.000 0.294 16 F C 1.549 177.353 175.800 0.007 0.000 1.120 16 F CA -0.385 57.621 58.000 0.010 0.000 1.398 16 F CB 0.010 39.015 39.000 0.008 0.000 1.120 16 F HN -0.187 nan 8.300 nan 0.000 0.589 17 R N 0.834 121.411 120.500 0.127 0.000 2.707 17 R HA 0.497 4.837 4.340 -0.000 0.000 0.270 17 R C 0.061 176.375 176.300 0.023 0.000 1.083 17 R CA -0.141 56.001 56.100 0.070 0.000 1.182 17 R CB 0.409 30.733 30.300 0.040 0.000 1.084 17 R HN 0.085 nan 8.270 nan 0.000 0.528 18 A N 2.412 125.226 122.820 -0.010 0.000 2.304 18 A HA 0.354 4.674 4.320 -0.000 0.000 0.301 18 A C -1.997 175.457 177.584 -0.216 0.000 1.132 18 A CA -1.570 50.417 52.037 -0.083 0.000 0.819 18 A CB 0.419 19.390 19.000 -0.049 0.000 1.094 18 A HN 0.542 nan 8.150 nan 0.000 0.492 19 P HA 0.092 nan 4.420 nan 0.000 0.226 19 P C 0.523 177.419 177.300 -0.673 0.000 1.783 19 P CA 0.095 63.002 63.100 -0.323 0.000 0.980 19 P CB 0.062 31.607 31.700 -0.258 0.000 1.967 20 S N 1.554 116.946 115.700 -0.514 0.000 2.380 20 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 20 S C 1.814 176.288 174.600 -0.210 0.000 1.043 20 S CA 1.702 59.637 58.200 -0.443 0.000 1.038 20 S CB -1.070 62.049 63.200 -0.134 0.000 0.872 20 S HN 0.643 nan 8.310 nan 0.000 0.456 21 H N 0.899 119.878 119.070 -0.152 0.000 2.541 21 H HA 0.078 4.634 4.556 -0.000 0.000 0.289 21 H C 1.611 176.924 175.328 -0.024 0.000 1.054 21 H CA 1.069 57.081 56.048 -0.061 0.000 1.250 21 H CB -0.316 29.417 29.762 -0.048 0.000 1.369 21 H HN 0.376 nan 8.280 nan 0.000 0.578 22 R N -0.350 119.831 120.500 -0.531 0.000 2.282 22 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 22 R C 0.110 176.442 176.300 0.054 0.000 0.909 22 R CA -0.255 55.679 56.100 -0.277 0.000 1.039 22 R CB 0.381 30.478 30.300 -0.338 0.000 1.015 22 R HN 0.307 nan 8.270 nan 0.000 0.513 23 Y N 1.436 121.672 120.300 -0.105 0.000 2.497 23 Y HA -0.069 4.481 4.550 -0.000 0.000 0.334 23 Y C 1.545 177.421 175.900 -0.040 0.000 1.199 23 Y CA -0.280 57.784 58.100 -0.061 0.000 1.425 23 Y CB 0.928 39.362 38.460 -0.044 0.000 1.291 23 Y HN -0.080 nan 8.280 nan 0.000 0.562 24 K N 2.362 122.815 120.400 0.088 0.000 1.991 24 K HA 0.147 4.467 4.320 -0.000 0.000 0.208 24 K C 0.055 176.674 176.600 0.032 0.000 1.038 24 K CA 0.924 57.234 56.287 0.038 0.000 0.943 24 K CB 0.080 32.580 32.500 -0.001 0.000 0.736 24 K HN 0.639 nan 8.250 nan 0.000 0.440 25 A N 0.931 123.753 122.820 0.003 0.000 2.539 25 A HA 0.277 4.597 4.320 -0.000 0.000 0.296 25 A C -1.741 175.837 177.584 -0.010 0.000 1.073 25 A CA -0.640 51.401 52.037 0.006 0.000 0.700 25 A CB 1.614 20.616 19.000 0.004 0.000 1.296 25 A HN 0.170 nan 8.150 nan 0.000 0.405 26 D N 1.805 122.205 120.400 -0.001 0.000 2.564 26 D HA 0.374 5.014 4.640 -0.000 0.000 0.226 26 D C -0.236 176.046 176.300 -0.030 0.000 1.149 26 D CA -0.139 53.852 54.000 -0.014 0.000 0.994 26 D CB -0.521 40.278 40.800 -0.001 0.000 1.029 26 D HN 0.421 nan 8.370 nan 0.000 0.517 27 L N 2.899 124.095 121.223 -0.044 0.000 2.825 27 L HA 0.042 4.382 4.340 -0.000 0.000 0.278 27 L C 0.603 177.426 176.870 -0.079 0.000 1.125 27 L CA 0.755 55.568 54.840 -0.046 0.000 1.023 27 L CB -0.334 41.693 42.059 -0.054 0.000 1.377 27 L HN 0.262 nan 8.230 nan 0.000 0.471 28 E N 1.669 121.835 120.200 -0.056 0.000 2.317 28 E HA 0.377 4.727 4.350 -0.000 0.000 0.270 28 E C -0.808 175.787 176.600 -0.009 0.000 0.885 28 E CA -1.136 55.207 56.400 -0.096 0.000 0.760 28 E CB 1.779 31.439 29.700 -0.067 0.000 1.227 28 E HN 0.378 nan 8.360 nan 0.000 0.434 29 H N 1.489 120.548 119.070 -0.019 0.000 2.929 29 H HA 0.083 4.639 4.556 -0.000 0.000 0.358 29 H C 0.405 175.706 175.328 -0.045 0.000 1.111 29 H CA 0.523 56.560 56.048 -0.017 0.000 1.409 29 H CB 0.440 30.191 29.762 -0.018 0.000 1.373 29 H HN 0.212 nan 8.280 nan 0.000 0.610 30 R N 1.514 122.049 120.500 0.058 0.000 2.679 30 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 30 R C 0.064 176.326 176.300 -0.062 0.000 1.076 30 R CA -0.290 55.762 56.100 -0.080 0.000 1.160 30 R CB 0.630 30.772 30.300 -0.264 0.000 1.054 30 R HN 0.499 nan 8.270 nan 0.000 0.507 31 K N 1.668 122.016 120.400 -0.086 0.000 2.347 31 K HA 0.244 4.564 4.320 -0.000 0.000 0.262 31 K C -0.965 175.588 176.600 -0.079 0.000 1.052 31 K CA -0.362 55.889 56.287 -0.061 0.000 0.946 31 K CB 1.503 33.975 32.500 -0.047 0.000 1.220 31 K HN 0.194 nan 8.250 nan 0.000 0.450 32 V N 3.300 123.173 119.914 -0.068 0.000 2.481 32 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 32 V C 0.978 177.049 176.094 -0.040 0.000 1.042 32 V CA -0.513 61.749 62.300 -0.063 0.000 0.928 32 V CB 1.398 33.186 31.823 -0.059 0.000 0.986 32 V HN 0.710 nan 8.190 nan 0.000 0.462 33 E N 2.285 122.464 120.200 -0.034 0.000 2.033 33 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 33 E C 0.652 177.242 176.600 -0.018 0.000 1.011 33 E CA 1.872 58.258 56.400 -0.023 0.000 0.815 33 E CB 0.053 29.741 29.700 -0.019 0.000 0.755 33 E HN 0.822 nan 8.360 nan 0.000 0.451 34 D N -5.043 115.347 120.400 -0.017 0.000 3.928 34 D HA 0.143 4.783 4.640 -0.000 0.000 0.371 34 D C 0.746 177.041 176.300 -0.010 0.000 1.603 34 D CA 0.367 54.360 54.000 -0.012 0.000 0.908 34 D CB -0.071 40.724 40.800 -0.008 0.000 1.483 34 D HN 0.252 nan 8.370 nan 0.000 0.564 35 G N 1.501 110.297 108.800 -0.006 0.000 4.825 35 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.224 35 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.224 35 G C 0.476 175.375 174.900 -0.002 0.000 1.356 35 G CA 1.921 47.019 45.100 -0.003 0.000 0.966 35 G HN 1.545 nan 8.290 nan 0.000 0.690 36 D N -1.709 118.689 120.400 -0.003 0.000 2.729 36 D HA -0.244 4.396 4.640 -0.000 0.000 0.188 36 D C 1.649 177.956 176.300 0.011 0.000 0.917 36 D CA 1.896 55.896 54.000 0.001 0.000 0.989 36 D CB -1.937 38.864 40.800 0.001 0.000 1.034 36 D HN 1.820 nan 8.370 nan 0.000 0.463 37 V N -0.766 119.155 119.914 0.012 0.000 2.794 37 V HA -0.026 4.094 4.120 -0.000 0.000 0.260 37 V C 1.572 177.690 176.094 0.040 0.000 1.103 37 V CA 0.785 63.097 62.300 0.021 0.000 1.125 37 V CB -0.846 30.987 31.823 0.016 0.000 0.702 37 V HN 0.307 nan 8.190 nan 0.000 0.494 38 I N 2.171 122.766 120.570 0.041 0.000 2.668 38 I HA 0.513 4.683 4.170 -0.000 0.000 0.285 38 I C 0.505 176.720 176.117 0.163 0.000 1.168 38 I CA 0.996 62.347 61.300 0.085 0.000 1.424 38 I CB -0.293 37.712 38.000 0.008 0.000 1.377 38 I HN 0.536 nan 8.210 nan 0.000 0.560 39 A N 4.831 127.795 122.820 0.239 0.000 2.593 39 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 39 A C -0.329 177.341 177.584 0.144 0.000 1.126 39 A CA -0.088 52.063 52.037 0.189 0.000 0.695 39 A CB 2.003 21.048 19.000 0.075 0.000 1.290 39 A HN 0.827 nan 8.150 nan 0.000 0.414 40 G N -1.006 107.709 108.800 -0.142 0.000 2.623 40 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 40 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 40 G C -1.230 173.484 174.900 -0.310 0.000 1.437 40 G CA -0.179 44.675 45.100 -0.409 0.000 0.798 40 G HN 0.866 nan 8.290 nan 0.000 0.488 41 T N 0.487 114.879 114.554 -0.269 0.000 2.823 41 T HA 0.468 4.818 4.350 -0.000 0.000 0.279 41 T C 0.195 174.793 174.700 -0.170 0.000 0.998 41 T CA -0.358 61.639 62.100 -0.171 0.000 0.994 41 T CB 1.771 70.576 68.868 -0.104 0.000 0.960 41 T HN 0.486 nan 8.240 nan 0.000 0.448 42 V N 4.513 124.352 119.914 -0.126 0.000 2.409 42 V HA 0.014 4.134 4.120 -0.000 0.000 0.270 42 V C 1.320 177.372 176.094 -0.070 0.000 1.019 42 V CA 0.254 62.497 62.300 -0.096 0.000 1.066 42 V CB 0.278 32.062 31.823 -0.066 0.000 1.021 42 V HN 0.851 nan 8.190 nan 0.000 0.476 43 V N 3.143 123.017 119.914 -0.067 0.000 2.878 43 V HA 0.140 4.260 4.120 -0.000 0.000 0.250 43 V C 0.534 176.611 176.094 -0.029 0.000 1.075 43 V CA 1.233 63.506 62.300 -0.045 0.000 1.096 43 V CB -0.037 31.762 31.823 -0.041 0.000 0.724 43 V HN 1.009 nan 8.190 nan 0.000 0.467 44 D N -2.005 118.379 120.400 -0.026 0.000 2.710 44 D HA 0.324 4.964 4.640 -0.000 0.000 0.276 44 D C -1.905 174.388 176.300 -0.012 0.000 1.267 44 D CA -0.440 53.551 54.000 -0.015 0.000 0.772 44 D CB 1.601 42.396 40.800 -0.008 0.000 1.299 44 D HN -0.184 nan 8.370 nan 0.000 0.421 45 I N 2.166 122.733 120.570 -0.004 0.000 2.410 45 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 45 I C 0.132 176.257 176.117 0.013 0.000 1.009 45 I CA -0.387 60.914 61.300 0.001 0.000 1.111 45 I CB 1.156 39.156 38.000 0.001 0.000 1.262 45 I HN 0.345 nan 8.210 nan 0.000 0.443 46 E N 3.213 123.423 120.200 0.017 0.000 2.264 46 E HA 0.359 4.709 4.350 -0.000 0.000 0.260 46 E C -0.966 175.670 176.600 0.060 0.000 0.961 46 E CA -0.879 55.544 56.400 0.037 0.000 0.834 46 E CB 2.086 31.801 29.700 0.025 0.000 1.230 46 E HN 0.478 nan 8.360 nan 0.000 0.412 47 H N 0.597 119.654 119.070 -0.022 0.000 2.527 47 H HA 0.142 4.698 4.556 -0.000 0.000 0.321 47 H C -1.152 174.154 175.328 -0.037 0.000 1.087 47 H CA -0.482 55.550 56.048 -0.028 0.000 1.337 47 H CB 0.842 30.590 29.762 -0.024 0.000 1.440 47 H HN 0.199 nan 8.280 nan 0.000 0.490 48 D N 5.706 125.799 120.400 -0.510 0.000 2.347 48 D HA 0.173 4.813 4.640 -0.000 0.000 0.235 48 D C -1.834 174.085 176.300 -0.635 0.000 1.149 48 D CA -2.618 51.126 54.000 -0.426 0.000 0.850 48 D CB 1.633 42.257 40.800 -0.293 0.000 1.061 48 D HN 0.438 nan 8.370 nan 0.000 0.487 49 P HA -0.039 nan 4.420 nan 0.000 0.222 49 P C 0.617 177.725 177.300 -0.319 0.000 1.147 49 P CA 0.718 63.689 63.100 -0.214 0.000 0.790 49 P CB 0.348 32.061 31.700 0.021 0.000 0.780 50 A N -0.592 121.847 122.820 -0.635 0.000 2.132 50 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 50 A C 1.860 179.204 177.584 -0.399 0.000 1.154 50 A CA 0.642 52.158 52.037 -0.869 0.000 0.753 50 A CB -0.278 17.924 19.000 -1.329 0.000 0.826 50 A HN 0.102 nan 8.150 nan 0.000 0.469 51 R N -1.333 118.979 120.500 -0.313 0.000 2.531 51 R HA 0.244 4.584 4.340 -0.000 0.000 0.316 51 R C -0.009 176.204 176.300 -0.144 0.000 0.955 51 R CA 0.492 56.477 56.100 -0.191 0.000 1.120 51 R CB 0.405 30.604 30.300 -0.168 0.000 1.361 51 R HN 0.220 nan 8.270 nan 0.000 0.534 52 S N 0.556 116.144 115.700 -0.187 0.000 3.631 52 S HA -0.191 4.279 4.470 -0.000 0.000 0.366 52 S C -0.306 174.265 174.600 -0.049 0.000 0.993 52 S CA 0.744 58.905 58.200 -0.065 0.000 1.167 52 S CB -1.082 62.137 63.200 0.031 0.000 0.909 52 S HN 0.675 nan 8.310 nan 0.000 0.478 53 A N 0.426 123.158 122.820 -0.147 0.000 2.608 53 A HA 0.812 5.132 4.320 -0.000 0.000 0.292 53 A C -3.038 174.493 177.584 -0.089 0.000 1.066 53 A CA -1.455 50.544 52.037 -0.063 0.000 0.676 53 A CB 1.171 20.137 19.000 -0.057 0.000 1.277 53 A HN 0.117 nan 8.150 nan 0.000 0.413 54 P HA 0.386 nan 4.420 nan 0.000 0.271 54 P C -0.737 176.541 177.300 -0.038 0.000 1.218 54 P CA 0.112 63.203 63.100 -0.016 0.000 0.780 54 P CB 1.139 32.843 31.700 0.007 0.000 0.901 55 V N 2.038 121.933 119.914 -0.032 0.000 2.623 55 V HA 0.494 4.614 4.120 -0.000 0.000 0.304 55 V C -0.038 176.049 176.094 -0.012 0.000 1.054 55 V CA -0.857 61.425 62.300 -0.030 0.000 0.882 55 V CB 1.914 33.706 31.823 -0.051 0.000 1.002 55 V HN 0.749 nan 8.190 nan 0.000 0.424 56 A N 4.173 126.990 122.820 -0.006 0.000 2.289 56 A HA 0.830 5.150 4.320 -0.000 0.000 0.298 56 A C 0.406 177.986 177.584 -0.007 0.000 1.208 56 A CA 0.033 52.065 52.037 -0.008 0.000 0.845 56 A CB 0.794 19.787 19.000 -0.011 0.000 1.125 56 A HN 1.401 nan 8.150 nan 0.000 0.517 57 A N 2.787 125.600 122.820 -0.013 0.000 2.354 57 A HA 0.558 4.878 4.320 -0.000 0.000 0.281 57 A C -0.162 177.395 177.584 -0.046 0.000 1.174 57 A CA -0.141 51.888 52.037 -0.013 0.000 0.828 57 A CB -0.006 18.989 19.000 -0.009 0.000 1.099 57 A HN 0.991 nan 8.150 nan 0.000 0.516 58 V N 2.591 122.469 119.914 -0.060 0.000 2.735 58 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 58 V C -0.122 175.858 176.094 -0.190 0.000 1.061 58 V CA -0.632 61.560 62.300 -0.180 0.000 0.913 58 V CB 1.966 33.607 31.823 -0.303 0.000 1.005 58 V HN 0.980 nan 8.190 nan 0.000 0.428 59 E N 2.583 122.627 120.200 -0.260 0.000 2.185 59 E HA 0.521 4.871 4.350 -0.000 0.000 0.261 59 E C -1.548 174.904 176.600 -0.247 0.000 0.879 59 E CA -0.476 55.836 56.400 -0.146 0.000 0.756 59 E CB 1.150 30.812 29.700 -0.062 0.000 1.152 59 E HN 0.490 nan 8.360 nan 0.000 0.416 60 F N 2.013 121.965 119.950 0.004 0.000 2.370 60 F HA 0.178 4.705 4.527 -0.000 0.000 0.324 60 F C 1.721 177.522 175.800 0.002 0.000 1.116 60 F CA -0.218 57.784 58.000 0.003 0.000 1.123 60 F CB 0.883 39.885 39.000 0.003 0.000 1.238 60 F HN 0.597 nan 8.300 nan 0.000 0.536 61 E N 0.403 120.724 120.200 0.200 0.000 2.130 61 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 61 E C 1.020 177.678 176.600 0.096 0.000 0.998 61 E CA 1.525 57.991 56.400 0.109 0.000 0.806 61 E CB -0.237 29.519 29.700 0.092 0.000 0.738 61 E HN 0.597 nan 8.360 nan 0.000 0.459 62 D N -0.641 119.828 120.400 0.115 0.000 2.346 62 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 62 D C 1.234 177.576 176.300 0.069 0.000 1.173 62 D CA 0.748 54.789 54.000 0.069 0.000 0.878 62 D CB 0.336 41.158 40.800 0.037 0.000 0.919 62 D HN 0.305 nan 8.370 nan 0.000 0.513 63 G N 0.694 109.546 108.800 0.088 0.000 2.347 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.247 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.247 63 G C 0.079 175.036 174.900 0.095 0.000 1.037 63 G CA 0.115 45.259 45.100 0.073 0.000 0.622 63 G HN 0.463 nan 8.290 nan 0.000 0.521 64 D N 1.095 121.568 120.400 0.122 0.000 2.531 64 D HA 0.283 4.923 4.640 -0.000 0.000 0.239 64 D C 0.679 177.111 176.300 0.220 0.000 1.144 64 D CA 0.584 54.667 54.000 0.139 0.000 0.869 64 D CB 0.626 41.477 40.800 0.085 0.000 1.160 64 D HN 0.342 nan 8.370 nan 0.000 0.484 65 R N 2.887 123.475 120.500 0.146 0.000 2.360 65 R HA 0.400 4.740 4.340 -0.000 0.000 0.318 65 R C -1.130 175.247 176.300 0.127 0.000 0.950 65 R CA -0.461 55.716 56.100 0.127 0.000 0.837 65 R CB 0.642 30.983 30.300 0.069 0.000 1.165 65 R HN 0.359 nan 8.270 nan 0.000 0.458 66 R N 3.481 124.081 120.500 0.165 0.000 2.626 66 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 66 R C -0.808 175.562 176.300 0.116 0.000 1.031 66 R CA -0.802 55.382 56.100 0.140 0.000 0.898 66 R CB 1.859 32.260 30.300 0.167 0.000 1.222 66 R HN 0.398 nan 8.270 nan 0.000 0.455 67 L N 2.608 123.874 121.223 0.072 0.000 2.453 67 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 67 L C -0.057 176.848 176.870 0.058 0.000 1.179 67 L CA -0.278 54.590 54.840 0.046 0.000 0.813 67 L CB 0.777 42.847 42.059 0.020 0.000 1.110 67 L HN 0.551 nan 8.230 nan 0.000 0.466 68 I N 1.110 121.704 120.570 0.041 0.000 2.913 68 I HA 0.198 4.368 4.170 -0.000 0.000 0.302 68 I C -0.997 175.134 176.117 0.024 0.000 1.246 68 I CA -0.817 60.515 61.300 0.053 0.000 1.010 68 I CB 2.100 40.159 38.000 0.098 0.000 1.259 68 I HN 0.300 nan 8.210 nan 0.000 0.434 69 L N 5.879 127.117 121.223 0.025 0.000 2.623 69 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 69 L C 0.081 176.966 176.870 0.024 0.000 1.150 69 L CA 0.326 55.170 54.840 0.007 0.000 0.965 69 L CB -0.240 41.819 42.059 0.001 0.000 1.303 69 L HN 0.681 nan 8.230 nan 0.000 0.467 70 A N 8.299 131.124 122.820 0.008 0.000 2.354 70 A HA 0.594 4.914 4.320 -0.000 0.000 0.281 70 A C -2.218 175.372 177.584 0.010 0.000 1.174 70 A CA -1.045 50.998 52.037 0.010 0.000 0.828 70 A CB -0.060 18.940 19.000 0.001 0.000 1.099 70 A HN 0.588 nan 8.150 nan 0.000 0.516 71 P HA 0.243 nan 4.420 nan 0.000 0.282 71 P C -0.060 177.245 177.300 0.008 0.000 1.287 71 P CA -0.674 62.435 63.100 0.015 0.000 0.792 71 P CB 0.543 32.257 31.700 0.022 0.000 1.163 72 E N -0.092 120.112 120.200 0.007 0.000 2.390 72 E HA 0.330 4.680 4.350 -0.000 0.000 0.261 72 E C 0.307 176.909 176.600 0.002 0.000 1.076 72 E CA 0.166 56.568 56.400 0.003 0.000 0.905 72 E CB -0.293 29.408 29.700 0.002 0.000 0.984 72 E HN 0.694 nan 8.360 nan 0.000 0.427 73 G N 1.712 110.512 108.800 -0.000 0.000 2.248 73 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.263 73 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.263 73 G C -0.589 174.309 174.900 -0.004 0.000 1.082 73 G CA 0.126 45.225 45.100 -0.002 0.000 0.863 73 G HN 0.395 nan 8.290 nan 0.000 0.495 74 V N -0.482 119.429 119.914 -0.005 0.000 2.638 74 V HA 0.935 5.055 4.120 -0.000 0.000 0.306 74 V C 0.686 176.773 176.094 -0.012 0.000 1.052 74 V CA 0.112 62.406 62.300 -0.009 0.000 0.885 74 V CB 1.875 33.693 31.823 -0.008 0.000 0.999 74 V HN 1.073 nan 8.190 nan 0.000 0.424 75 G N 2.270 111.060 108.800 -0.016 0.000 2.798 75 G HA2 0.662 4.622 3.960 -0.000 0.000 0.286 75 G HA3 0.662 4.622 3.960 -0.000 0.000 0.286 75 G C -0.888 173.999 174.900 -0.023 0.000 1.389 75 G CA -0.742 44.348 45.100 -0.016 0.000 0.894 75 G HN 0.565 nan 8.290 nan 0.000 0.488 76 V N 0.536 120.437 119.914 -0.021 0.000 2.740 76 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 76 V C 1.734 177.811 176.094 -0.027 0.000 1.054 76 V CA 1.603 63.888 62.300 -0.026 0.000 1.106 76 V CB 0.416 32.226 31.823 -0.021 0.000 0.957 76 V HN 2.129 nan 8.190 nan 0.000 0.486 77 G N 3.175 111.954 108.800 -0.034 0.000 2.336 77 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 77 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 77 G C -0.052 174.826 174.900 -0.037 0.000 1.053 77 G CA 0.097 45.177 45.100 -0.033 0.000 0.625 77 G HN 0.736 nan 8.290 nan 0.000 0.511 78 D N 1.344 121.722 120.400 -0.037 0.000 2.478 78 D HA 0.423 5.063 4.640 -0.000 0.000 0.234 78 D C 0.488 176.758 176.300 -0.051 0.000 1.154 78 D CA 0.543 54.520 54.000 -0.037 0.000 0.874 78 D CB 0.696 41.477 40.800 -0.032 0.000 1.198 78 D HN 0.545 nan 8.370 nan 0.000 0.455 79 E N 1.510 121.684 120.200 -0.043 0.000 2.133 79 E HA 0.343 4.693 4.350 -0.000 0.000 0.274 79 E C -0.949 175.625 176.600 -0.044 0.000 0.930 79 E CA -0.599 55.770 56.400 -0.052 0.000 0.770 79 E CB 0.560 30.238 29.700 -0.036 0.000 1.104 79 E HN 0.324 nan 8.360 nan 0.000 0.403 80 L N 3.514 124.698 121.223 -0.065 0.000 2.331 80 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 80 L C -0.085 176.786 176.870 0.001 0.000 1.022 80 L CA -0.808 54.011 54.840 -0.034 0.000 0.812 80 L CB 1.705 43.736 42.059 -0.047 0.000 1.257 80 L HN 0.542 nan 8.230 nan 0.000 0.435 81 Q N 1.446 121.267 119.800 0.035 0.000 2.413 81 Q HA 0.723 5.063 4.340 -0.000 0.000 0.276 81 Q C -1.493 174.551 176.000 0.073 0.000 1.099 81 Q CA -0.820 55.023 55.803 0.066 0.000 0.814 81 Q CB 3.462 32.222 28.738 0.037 0.000 1.379 81 Q HN 0.319 nan 8.270 nan 0.000 0.436 82 V N 0.736 120.702 119.914 0.087 0.000 2.569 82 V HA 0.926 5.046 4.120 -0.000 0.000 0.301 82 V C -0.111 175.986 176.094 0.005 0.000 1.044 82 V CA -0.313 62.008 62.300 0.034 0.000 0.874 82 V CB 1.527 33.378 31.823 0.046 0.000 1.002 82 V HN 0.960 nan 8.190 nan 0.000 0.424 83 G N 2.503 111.292 108.800 -0.018 0.000 2.352 83 G HA2 0.297 4.257 3.960 -0.000 0.000 0.302 83 G HA3 0.297 4.257 3.960 -0.000 0.000 0.302 83 G C 0.007 174.900 174.900 -0.013 0.000 1.370 83 G CA 0.004 45.094 45.100 -0.016 0.000 0.918 83 G HN 0.515 nan 8.290 nan 0.000 0.610 84 V N 0.189 120.097 119.914 -0.009 0.000 2.332 84 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 84 V C 2.360 178.454 176.094 -0.000 0.000 1.055 84 V CA 2.558 64.856 62.300 -0.003 0.000 1.038 84 V CB -0.322 31.501 31.823 -0.001 0.000 0.651 84 V HN 0.665 nan 8.190 nan 0.000 0.450 85 S N -0.098 115.602 115.700 0.000 0.000 2.583 85 S HA 0.538 5.008 4.470 -0.000 0.000 0.239 85 S C 0.710 175.313 174.600 0.004 0.000 0.966 85 S CA 0.136 58.337 58.200 0.002 0.000 0.973 85 S CB -0.081 63.120 63.200 0.002 0.000 0.794 85 S HN 0.557 nan 8.310 nan 0.000 0.463 86 A N 1.653 124.475 122.820 0.003 0.000 2.425 86 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 86 A C 0.435 178.022 177.584 0.005 0.000 1.077 86 A CA -0.250 51.791 52.037 0.006 0.000 0.781 86 A CB 0.162 19.165 19.000 0.004 0.000 1.020 86 A HN 0.486 nan 8.150 nan 0.000 0.494 87 E N 0.140 120.343 120.200 0.006 0.000 2.408 87 E HA 0.233 4.583 4.350 -0.000 0.000 0.259 87 E C -0.655 175.948 176.600 0.005 0.000 1.110 87 E CA -0.144 56.258 56.400 0.005 0.000 0.929 87 E CB 0.308 30.010 29.700 0.004 0.000 0.971 87 E HN 0.501 nan 8.360 nan 0.000 0.438 88 I N 3.491 124.065 120.570 0.006 0.000 2.191 88 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 88 I C -0.067 176.055 176.117 0.008 0.000 1.141 88 I CA -0.055 61.250 61.300 0.008 0.000 1.430 88 I CB -0.103 37.903 38.000 0.010 0.000 1.497 88 I HN 0.336 nan 8.210 nan 0.000 0.636 89 A N 5.583 128.408 122.820 0.007 0.000 2.569 89 A HA 0.840 5.160 4.320 -0.000 0.000 0.290 89 A C -2.823 174.765 177.584 0.007 0.000 1.136 89 A CA -1.706 50.335 52.037 0.006 0.000 0.710 89 A CB 1.175 20.177 19.000 0.003 0.000 1.303 89 A HN 0.138 nan 8.150 nan 0.000 0.413 90 P HA 0.324 nan 4.420 nan 0.000 0.266 90 P C 0.984 178.289 177.300 0.008 0.000 1.195 90 P CA 2.230 65.336 63.100 0.009 0.000 0.768 90 P CB 0.660 32.364 31.700 0.006 0.000 0.838 91 G N 1.471 110.280 108.800 0.014 0.000 2.225 91 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 91 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 91 G C 0.285 175.196 174.900 0.017 0.000 0.988 91 G CA -0.293 44.816 45.100 0.015 0.000 0.625 91 G HN 0.540 nan 8.290 nan 0.000 0.527 92 N N 0.724 119.430 118.700 0.011 0.000 2.487 92 N HA 0.648 5.388 4.740 -0.000 0.000 0.292 92 N C -0.393 175.108 175.510 -0.015 0.000 1.108 92 N CA 0.224 53.277 53.050 0.006 0.000 0.956 92 N CB 1.404 39.894 38.487 0.005 0.000 1.176 92 N HN 0.133 nan 8.380 nan 0.000 0.484 93 T N 2.225 116.752 114.554 -0.044 0.000 2.809 93 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 93 T C -0.518 174.119 174.700 -0.106 0.000 0.992 93 T CA -0.682 61.343 62.100 -0.126 0.000 0.957 93 T CB 0.111 68.800 68.868 -0.298 0.000 0.942 93 T HN 0.401 nan 8.240 nan 0.000 0.439 94 L N 0.934 122.108 121.223 -0.081 0.000 2.518 94 L HA 0.744 5.084 4.340 -0.000 0.000 0.257 94 L C -3.022 173.835 176.870 -0.021 0.000 0.980 94 L CA -2.885 51.928 54.840 -0.045 0.000 0.837 94 L CB 1.863 43.913 42.059 -0.015 0.000 1.410 94 L HN 0.232 nan 8.230 nan 0.000 0.410 95 P HA 0.040 nan 4.420 nan 0.000 0.266 95 P C 0.961 178.288 177.300 0.044 0.000 1.193 95 P CA -0.017 63.096 63.100 0.020 0.000 0.770 95 P CB 0.993 32.709 31.700 0.026 0.000 0.836 96 L N 1.848 123.096 121.223 0.041 0.000 2.189 96 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 96 L C 2.555 179.503 176.870 0.130 0.000 1.097 96 L CA 1.900 56.760 54.840 0.033 0.000 0.764 96 L CB -0.949 41.091 42.059 -0.031 0.000 0.900 96 L HN 0.426 nan 8.230 nan 0.000 0.436 97 A N -0.021 122.902 122.820 0.173 0.000 1.858 97 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 97 A C 1.977 179.708 177.584 0.246 0.000 1.190 97 A CA 1.409 53.638 52.037 0.320 0.000 0.617 97 A CB -0.297 18.791 19.000 0.147 0.000 0.827 97 A HN 0.383 nan 8.150 nan 0.000 0.443 98 E N 0.061 120.330 120.200 0.116 0.000 2.485 98 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 98 E C -0.198 176.441 176.600 0.066 0.000 1.098 98 E CA 0.166 56.599 56.400 0.055 0.000 0.878 98 E CB -0.157 29.561 29.700 0.029 0.000 0.939 98 E HN 0.488 nan 8.360 nan 0.000 0.503 99 I N 3.593 124.242 120.570 0.132 0.000 2.339 99 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 99 I C -2.258 173.966 176.117 0.178 0.000 0.994 99 I CA -2.625 58.745 61.300 0.118 0.000 1.191 99 I CB 1.300 39.355 38.000 0.092 0.000 1.343 99 I HN -0.291 nan 8.210 nan 0.000 0.458 100 P HA 0.114 nan 4.420 nan 0.000 0.267 100 P C -0.212 177.155 177.300 0.111 0.000 1.205 100 P CA -0.116 63.036 63.100 0.087 0.000 0.765 100 P CB 0.702 32.425 31.700 0.038 0.000 0.828 101 E N 1.319 121.605 120.200 0.143 0.000 2.438 101 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 101 E C 1.321 177.955 176.600 0.056 0.000 1.103 101 E CA 0.605 57.069 56.400 0.107 0.000 0.959 101 E CB -0.236 29.539 29.700 0.125 0.000 0.958 101 E HN 0.761 nan 8.360 nan 0.000 0.447 102 G N 0.383 109.205 108.800 0.037 0.000 2.184 102 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 102 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 102 G C 0.132 175.045 174.900 0.021 0.000 0.975 102 G CA 0.224 45.339 45.100 0.024 0.000 0.642 102 G HN 0.356 nan 8.290 nan 0.000 0.536 103 V N 2.206 122.136 119.914 0.027 0.000 2.383 103 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 103 V C -1.622 174.484 176.094 0.021 0.000 1.036 103 V CA -1.603 60.711 62.300 0.024 0.000 0.889 103 V CB 1.576 33.416 31.823 0.029 0.000 0.985 103 V HN 0.073 nan 8.190 nan 0.000 0.459 104 P HA 0.168 nan 4.420 nan 0.000 0.264 104 P C -0.767 176.547 177.300 0.024 0.000 1.193 104 P CA 0.366 63.477 63.100 0.018 0.000 0.763 104 P CB 0.619 32.328 31.700 0.015 0.000 0.810 105 V N 3.245 123.176 119.914 0.028 0.000 3.007 105 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 105 V C 0.189 176.313 176.094 0.051 0.000 1.120 105 V CA -0.461 61.863 62.300 0.039 0.000 0.980 105 V CB 2.180 34.028 31.823 0.042 0.000 1.033 105 V HN 0.853 nan 8.190 nan 0.000 0.429 106 C N 1.461 120.799 119.300 0.064 0.000 3.108 106 C HA 0.794 5.254 4.460 -0.000 0.000 0.321 106 C C 0.487 175.537 174.990 0.101 0.000 1.357 106 C CA -0.840 58.222 59.018 0.072 0.000 1.562 106 C CB 1.321 29.093 27.740 0.053 0.000 2.003 106 C HN 1.070 nan 8.230 nan 0.000 0.460 107 N N -0.019 118.731 118.700 0.083 0.000 2.705 107 N HA -0.151 4.589 4.740 -0.000 0.000 0.255 107 N C -0.444 175.135 175.510 0.114 0.000 1.008 107 N CA 0.792 53.874 53.050 0.055 0.000 0.742 107 N CB -1.019 37.495 38.487 0.046 0.000 0.906 107 N HN 0.787 nan 8.380 nan 0.000 0.541 108 V N 0.834 120.827 119.914 0.132 0.000 2.686 108 V HA 0.161 4.281 4.120 -0.000 0.000 0.295 108 V C 1.148 177.293 176.094 0.085 0.000 1.055 108 V CA -0.331 62.072 62.300 0.171 0.000 1.050 108 V CB 1.258 33.224 31.823 0.238 0.000 0.984 108 V HN 0.256 nan 8.190 nan 0.000 0.482 109 E N 1.802 122.056 120.200 0.091 0.000 2.349 109 E HA 0.226 4.576 4.350 -0.000 0.000 0.265 109 E C 0.691 177.293 176.600 0.005 0.000 1.064 109 E CA -0.136 56.255 56.400 -0.015 0.000 0.886 109 E CB 1.343 31.071 29.700 0.047 0.000 1.036 109 E HN 0.658 nan 8.360 nan 0.000 0.413 110 S N 0.930 116.553 115.700 -0.129 0.000 2.412 110 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 110 S C 0.686 175.322 174.600 0.060 0.000 1.048 110 S CA 0.215 58.427 58.200 0.021 0.000 0.954 110 S CB 0.367 63.469 63.200 -0.163 0.000 0.840 110 S HN 0.376 nan 8.310 nan 0.000 0.503 111 S N 2.593 118.293 115.700 0.000 0.000 2.519 111 S HA 0.558 5.028 4.470 -0.000 0.000 0.309 111 S C -3.016 171.591 174.600 0.010 0.000 1.100 111 S CA -1.951 56.257 58.200 0.013 0.000 1.059 111 S CB 1.567 64.766 63.200 -0.001 0.000 1.008 111 S HN 0.203 nan 8.310 nan 0.000 0.478 112 P HA 0.134 nan 4.420 nan 0.000 0.258 112 P C 0.861 178.172 177.300 0.018 0.000 1.172 112 P CA 1.360 64.476 63.100 0.026 0.000 0.762 112 P CB 0.104 31.818 31.700 0.024 0.000 0.764 113 G N 3.893 112.710 108.800 0.028 0.000 2.175 113 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 113 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 113 G C 0.518 175.420 174.900 0.003 0.000 0.982 113 G CA 0.373 45.485 45.100 0.020 0.000 0.641 113 G HN 0.582 nan 8.290 nan 0.000 0.527 114 D N 0.016 120.408 120.400 -0.013 0.000 2.363 114 D HA 0.367 5.007 4.640 -0.000 0.000 0.226 114 D C 1.924 178.180 176.300 -0.074 0.000 1.020 114 D CA 1.108 55.080 54.000 -0.047 0.000 0.892 114 D CB -0.549 40.208 40.800 -0.072 0.000 0.900 114 D HN 1.643 nan 8.370 nan 0.000 0.531 115 G N -1.010 107.756 108.800 -0.057 0.000 2.175 115 G HA2 0.072 4.032 3.960 -0.000 0.000 0.244 115 G HA3 0.072 4.032 3.960 -0.000 0.000 0.244 115 G C 0.726 175.399 174.900 -0.378 0.000 0.982 115 G CA 0.125 45.143 45.100 -0.137 0.000 0.641 115 G HN 1.398 nan 8.290 nan 0.000 0.527 116 G N -1.113 107.516 108.800 -0.285 0.000 3.055 116 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 116 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 116 G C 0.091 174.811 174.900 -0.299 0.000 1.087 116 G CA 0.554 45.456 45.100 -0.330 0.000 0.779 116 G HN 0.821 nan 8.290 nan 0.000 0.599 117 K N 0.864 121.047 120.400 -0.361 0.000 2.585 117 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 117 K C 0.907 177.298 176.600 -0.348 0.000 1.403 117 K CA 0.430 56.437 56.287 -0.467 0.000 1.021 117 K CB 0.326 32.321 32.500 -0.843 0.000 1.558 117 K HN 0.459 nan 8.250 nan 0.000 0.524 118 F N 2.013 121.951 119.950 -0.021 0.000 2.389 118 F HA 0.408 4.935 4.527 -0.000 0.000 0.337 118 F C 0.803 176.598 175.800 -0.009 0.000 1.112 118 F CA -0.536 57.457 58.000 -0.012 0.000 1.192 118 F CB 0.705 39.702 39.000 -0.004 0.000 1.185 118 F HN 0.160 nan 8.300 nan 0.000 0.552 119 A N 2.734 125.674 122.820 0.200 0.000 2.060 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.267 119 A C 0.664 178.283 177.584 0.059 0.000 1.378 119 A CA 0.542 52.640 52.037 0.102 0.000 0.733 119 A CB -1.239 17.816 19.000 0.092 0.000 1.188 119 A HN 0.910 nan 8.150 nan 0.000 0.311 120 R N -0.325 120.195 120.500 0.033 0.000 2.541 120 R HA 0.462 4.802 4.340 -0.000 0.000 0.332 120 R C 0.640 176.934 176.300 -0.010 0.000 0.951 120 R CA 0.474 56.575 56.100 0.001 0.000 1.136 120 R CB 0.692 30.975 30.300 -0.029 0.000 1.449 120 R HN 1.192 nan 8.270 nan 0.000 0.531 121 A N 1.309 124.129 122.820 0.001 0.000 2.282 121 A HA 0.506 4.826 4.320 -0.000 0.000 0.319 121 A C 0.149 177.730 177.584 -0.005 0.000 1.121 121 A CA -0.392 51.641 52.037 -0.008 0.000 0.836 121 A CB 0.861 19.860 19.000 -0.000 0.000 1.146 121 A HN 0.134 nan 8.150 nan 0.000 0.494 122 S N 0.155 115.847 115.700 -0.012 0.000 3.116 122 S HA 0.243 4.713 4.470 -0.000 0.000 0.367 122 S C 1.617 176.216 174.600 -0.003 0.000 1.202 122 S CA 1.458 59.652 58.200 -0.009 0.000 1.018 122 S CB -0.380 62.813 63.200 -0.012 0.000 0.726 122 S HN 2.306 nan 8.310 nan 0.000 0.506 123 G N 1.603 110.402 108.800 -0.002 0.000 2.451 123 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 123 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 123 G C 0.507 175.410 174.900 0.006 0.000 1.033 123 G CA 0.575 45.675 45.100 0.001 0.000 0.633 123 G HN 1.675 nan 8.290 nan 0.000 0.537 124 V N -0.406 119.514 119.914 0.009 0.000 3.432 124 V HA 0.638 4.758 4.120 -0.000 0.000 0.304 124 V C -0.037 176.068 176.094 0.019 0.000 1.107 124 V CA 0.426 62.735 62.300 0.014 0.000 1.153 124 V CB 1.299 33.133 31.823 0.019 0.000 1.072 124 V HN 1.856 nan 8.190 nan 0.000 0.485 125 N N 0.008 118.720 118.700 0.021 0.000 3.171 125 N HA 0.686 5.426 4.740 -0.000 0.000 0.239 125 N C -0.801 174.721 175.510 0.021 0.000 1.275 125 N CA -0.238 52.827 53.050 0.025 0.000 0.920 125 N CB 1.240 39.739 38.487 0.020 0.000 1.554 125 N HN 1.114 nan 8.380 nan 0.000 0.504 126 A N 0.189 123.026 122.820 0.027 0.000 2.450 126 A HA 0.776 5.096 4.320 -0.000 0.000 0.281 126 A C -0.549 177.039 177.584 0.006 0.000 1.372 126 A CA 0.039 52.084 52.037 0.013 0.000 0.886 126 A CB 0.485 19.500 19.000 0.025 0.000 1.462 126 A HN 0.761 nan 8.150 nan 0.000 0.514 127 Q N -0.851 118.946 119.800 -0.005 0.000 2.567 127 Q HA 0.412 4.752 4.340 -0.000 0.000 0.233 127 Q C -1.879 174.112 176.000 -0.016 0.000 0.833 127 Q CA -0.313 55.487 55.803 -0.006 0.000 0.844 127 Q CB 0.994 29.728 28.738 -0.007 0.000 1.423 127 Q HN 0.664 nan 8.270 nan 0.000 0.442 128 L N 5.170 126.385 121.223 -0.014 0.000 2.477 128 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 128 L C -0.521 176.331 176.870 -0.029 0.000 1.157 128 L CA 0.984 55.801 54.840 -0.038 0.000 0.889 128 L CB 0.120 42.159 42.059 -0.034 0.000 1.158 128 L HN 0.992 nan 8.230 nan 0.000 0.473 129 L N 2.581 123.777 121.223 -0.045 0.000 2.541 129 L HA 0.256 4.596 4.340 -0.000 0.000 0.187 129 L C 0.462 177.325 176.870 -0.013 0.000 1.098 129 L CA 0.143 54.970 54.840 -0.022 0.000 0.846 129 L CB -0.060 41.986 42.059 -0.022 0.000 1.151 129 L HN 0.515 nan 8.230 nan 0.000 0.492 130 T N -1.010 113.519 114.554 -0.042 0.000 2.856 130 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 130 T C -1.056 173.604 174.700 -0.067 0.000 1.008 130 T CA -0.385 61.705 62.100 -0.016 0.000 0.997 130 T CB 2.052 70.915 68.868 -0.009 0.000 0.992 130 T HN 0.032 nan 8.240 nan 0.000 0.454 131 H N 0.594 119.666 119.070 0.003 0.000 2.630 131 H HA 0.729 5.285 4.556 -0.000 0.000 0.343 131 H C -0.150 175.181 175.328 0.004 0.000 1.232 131 H CA -0.117 55.934 56.048 0.005 0.000 1.294 131 H CB 1.395 31.160 29.762 0.005 0.000 1.746 131 H HN 0.640 nan 8.280 nan 0.000 0.593 132 D N -1.243 119.275 120.400 0.196 0.000 2.871 132 D HA 0.043 4.683 4.640 -0.000 0.000 0.330 132 D C 0.030 176.389 176.300 0.099 0.000 1.364 132 D CA -0.444 53.618 54.000 0.102 0.000 0.759 132 D CB 0.876 41.708 40.800 0.054 0.000 1.325 132 D HN 0.564 nan 8.370 nan 0.000 0.452 133 R N -0.153 120.382 120.500 0.059 0.000 2.206 133 R HA 0.221 4.561 4.340 -0.000 0.000 0.198 133 R C 1.480 177.803 176.300 0.040 0.000 0.986 133 R CA 0.492 56.620 56.100 0.047 0.000 1.029 133 R CB 0.319 30.637 30.300 0.030 0.000 0.966 133 R HN 0.300 nan 8.270 nan 0.000 0.487 134 N N -0.070 118.650 118.700 0.033 0.000 2.508 134 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 134 N C 0.301 175.823 175.510 0.019 0.000 1.034 134 N CA 0.387 53.451 53.050 0.024 0.000 0.885 134 N CB 0.629 39.126 38.487 0.018 0.000 1.135 134 N HN -0.072 nan 8.380 nan 0.000 0.435 135 V N 0.359 120.282 119.914 0.015 0.000 2.815 135 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 135 V C -1.482 174.597 176.094 -0.025 0.000 1.064 135 V CA -0.742 61.557 62.300 -0.001 0.000 0.952 135 V CB 1.835 33.656 31.823 -0.004 0.000 1.020 135 V HN 0.227 nan 8.190 nan 0.000 0.439 136 A N 5.200 127.987 122.820 -0.055 0.000 2.702 136 A HA 0.642 4.962 4.320 -0.000 0.000 0.305 136 A C -0.802 176.721 177.584 -0.102 0.000 1.213 136 A CA -0.393 51.564 52.037 -0.133 0.000 0.745 136 A CB 0.880 19.773 19.000 -0.178 0.000 1.161 136 A HN 0.928 nan 8.150 nan 0.000 0.445 137 V N 2.250 122.111 119.914 -0.087 0.000 2.540 137 V HA 0.204 4.324 4.120 -0.000 0.000 0.297 137 V C 0.168 176.218 176.094 -0.074 0.000 1.024 137 V CA 0.421 62.680 62.300 -0.067 0.000 1.105 137 V CB 0.920 32.713 31.823 -0.050 0.000 0.938 137 V HN 0.560 nan 8.190 nan 0.000 0.482 138 V N 5.190 125.063 119.914 -0.069 0.000 2.577 138 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 138 V C -0.074 175.976 176.094 -0.073 0.000 1.042 138 V CA -1.124 61.139 62.300 -0.063 0.000 0.872 138 V CB 1.797 33.591 31.823 -0.049 0.000 0.998 138 V HN 0.842 nan 8.190 nan 0.000 0.423 139 K N 5.118 125.485 120.400 -0.056 0.000 2.263 139 K HA 0.531 4.851 4.320 -0.000 0.000 0.282 139 K C -0.480 176.084 176.600 -0.061 0.000 1.089 139 K CA -0.447 55.805 56.287 -0.058 0.000 0.907 139 K CB 0.439 32.916 32.500 -0.038 0.000 1.148 139 K HN 0.621 nan 8.250 nan 0.000 0.470 140 L N 6.225 127.391 121.223 -0.095 0.000 2.464 140 L HA 0.147 4.487 4.340 -0.000 0.000 0.264 140 L C -1.007 175.833 176.870 -0.050 0.000 1.199 140 L CA -1.676 53.108 54.840 -0.095 0.000 0.818 140 L CB 0.382 42.332 42.059 -0.183 0.000 1.102 140 L HN 0.601 nan 8.230 nan 0.000 0.473 141 P HA -0.177 nan 4.420 nan 0.000 0.220 141 P C 1.245 178.537 177.300 -0.012 0.000 1.144 141 P CA 1.389 64.484 63.100 -0.009 0.000 0.800 141 P CB 0.060 31.765 31.700 0.008 0.000 0.772 142 S N -1.607 114.079 115.700 -0.023 0.000 2.522 142 S HA 0.190 4.660 4.470 -0.000 0.000 0.227 142 S C 1.687 176.273 174.600 -0.024 0.000 0.986 142 S CA 0.728 58.916 58.200 -0.019 0.000 0.929 142 S CB -1.214 61.971 63.200 -0.025 0.000 0.769 142 S HN 0.331 nan 8.310 nan 0.000 0.529 143 G N 0.679 109.460 108.800 -0.032 0.000 2.157 143 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 143 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 143 G C -0.245 174.630 174.900 -0.040 0.000 0.982 143 G CA 0.142 45.224 45.100 -0.030 0.000 0.650 143 G HN 0.711 nan 8.290 nan 0.000 0.527 144 E N 0.581 120.746 120.200 -0.059 0.000 2.301 144 E HA 0.516 4.866 4.350 -0.000 0.000 0.275 144 E C 0.484 177.033 176.600 -0.084 0.000 1.030 144 E CA -0.912 55.446 56.400 -0.070 0.000 0.852 144 E CB 0.252 29.899 29.700 -0.089 0.000 1.060 144 E HN 0.100 nan 8.360 nan 0.000 0.401 145 M N 3.978 123.536 119.600 -0.071 0.000 2.135 145 M HA 0.194 4.674 4.480 -0.000 0.000 0.345 145 M C -0.394 175.853 176.300 -0.088 0.000 1.340 145 M CA -0.401 54.857 55.300 -0.070 0.000 1.162 145 M CB -0.085 32.486 32.600 -0.048 0.000 1.570 145 M HN 0.208 nan 8.290 nan 0.000 0.454 146 K N 3.841 124.171 120.400 -0.118 0.000 2.268 146 K HA 0.308 4.628 4.320 -0.000 0.000 0.276 146 K C -0.452 176.095 176.600 -0.087 0.000 1.080 146 K CA -0.118 56.085 56.287 -0.140 0.000 0.910 146 K CB 0.560 32.902 32.500 -0.264 0.000 1.163 146 K HN 0.435 nan 8.250 nan 0.000 0.465 147 R N 4.313 124.778 120.500 -0.058 0.000 2.316 147 R HA 0.297 4.637 4.340 -0.000 0.000 0.314 147 R C -0.372 175.919 176.300 -0.015 0.000 1.069 147 R CA -0.075 56.004 56.100 -0.034 0.000 0.959 147 R CB 0.333 30.620 30.300 -0.022 0.000 0.987 147 R HN 0.464 nan 8.270 nan 0.000 0.446 148 L N 1.240 122.457 121.223 -0.011 0.000 2.354 148 L HA 0.292 4.632 4.340 -0.000 0.000 0.264 148 L C -0.095 176.783 176.870 0.014 0.000 1.008 148 L CA -1.092 53.759 54.840 0.018 0.000 0.819 148 L CB 2.145 44.228 42.059 0.040 0.000 1.339 148 L HN 0.523 nan 8.230 nan 0.000 0.420 149 D N 3.616 124.034 120.400 0.030 0.000 2.434 149 D HA 0.034 4.673 4.640 -0.000 0.000 0.252 149 D C -1.551 174.763 176.300 0.024 0.000 1.185 149 D CA -1.142 52.874 54.000 0.026 0.000 0.886 149 D CB 1.638 42.457 40.800 0.032 0.000 1.148 149 D HN 0.270 nan 8.370 nan 0.000 0.483 150 P HA -0.185 nan 4.420 nan 0.000 0.223 150 P C 0.991 178.314 177.300 0.038 0.000 1.144 150 P CA 0.860 63.976 63.100 0.027 0.000 0.783 150 P CB 0.485 32.218 31.700 0.054 0.000 0.771 151 Q N -0.526 119.294 119.800 0.034 0.000 2.432 151 Q HA 0.031 4.370 4.340 -0.000 0.000 0.205 151 Q C 0.322 176.341 176.000 0.032 0.000 0.945 151 Q CA 0.185 56.006 55.803 0.031 0.000 0.924 151 Q CB -1.050 27.703 28.738 0.025 0.000 1.016 151 Q HN 0.148 nan 8.270 nan 0.000 0.503 152 C N 2.844 122.168 119.300 0.040 0.000 2.662 152 C HA 0.146 4.606 4.460 -0.000 0.000 0.402 152 C C 0.421 175.445 174.990 0.056 0.000 1.397 152 C CA -0.416 58.634 59.018 0.054 0.000 1.575 152 C CB -1.187 26.595 27.740 0.071 0.000 2.406 152 C HN 0.373 nan 8.230 nan 0.000 0.609 153 R N 2.440 122.976 120.500 0.059 0.000 2.641 153 R HA 0.568 4.908 4.340 -0.000 0.000 0.269 153 R C 0.097 176.444 176.300 0.077 0.000 1.074 153 R CA 0.063 56.176 56.100 0.022 0.000 1.133 153 R CB 0.443 30.718 30.300 -0.042 0.000 1.029 153 R HN 0.843 nan 8.270 nan 0.000 0.488 154 A N 0.841 123.667 122.820 0.010 0.000 2.599 154 A HA 0.510 4.830 4.320 -0.000 0.000 0.290 154 A C -1.115 176.478 177.584 0.015 0.000 1.101 154 A CA -0.739 51.358 52.037 0.100 0.000 0.674 154 A CB 2.043 21.100 19.000 0.096 0.000 1.277 154 A HN 0.534 nan 8.150 nan 0.000 0.419 155 T N 1.430 116.033 114.554 0.083 0.000 2.823 155 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 155 T C -0.012 174.716 174.700 0.046 0.000 0.998 155 T CA -0.125 62.005 62.100 0.051 0.000 0.994 155 T CB 0.657 69.587 68.868 0.103 0.000 0.960 155 T HN 0.448 nan 8.240 nan 0.000 0.448 156 I N 2.990 123.577 120.570 0.028 0.000 2.496 156 I HA 0.504 4.674 4.170 -0.000 0.000 0.285 156 I C 1.121 177.253 176.117 0.026 0.000 1.080 156 I CA 0.547 61.863 61.300 0.026 0.000 1.404 156 I CB 0.138 38.149 38.000 0.019 0.000 1.403 156 I HN 0.935 nan 8.210 nan 0.000 0.539 157 G N 4.405 113.220 108.800 0.025 0.000 2.423 157 G HA2 0.061 4.021 3.960 -0.000 0.000 0.684 157 G HA3 0.061 4.021 3.960 -0.000 0.000 0.684 157 G C -0.905 174.009 174.900 0.023 0.000 1.309 157 G CA -0.560 44.553 45.100 0.021 0.000 0.950 157 G HN 0.799 nan 8.290 nan 0.000 0.587 158 V N -1.362 118.563 119.914 0.018 0.000 2.644 158 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 158 V C 1.100 177.203 176.094 0.015 0.000 1.053 158 V CA -0.824 61.486 62.300 0.017 0.000 0.987 158 V CB 1.411 33.241 31.823 0.011 0.000 1.006 158 V HN 1.386 nan 8.190 nan 0.000 0.472 159 V N 4.101 124.025 119.914 0.016 0.000 2.788 159 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 159 V C 1.291 177.387 176.094 0.004 0.000 1.069 159 V CA 0.733 63.039 62.300 0.010 0.000 1.173 159 V CB 0.337 32.164 31.823 0.007 0.000 0.925 159 V HN 1.401 nan 8.190 nan 0.000 0.492 160 A N 3.858 126.678 122.820 0.001 0.000 2.387 160 A HA 0.533 4.853 4.320 -0.000 0.000 0.251 160 A C 1.598 179.179 177.584 -0.005 0.000 1.113 160 A CA 0.343 52.379 52.037 -0.002 0.000 0.794 160 A CB -0.545 18.453 19.000 -0.002 0.000 1.069 160 A HN 2.309 nan 8.150 nan 0.000 0.506 161 G N -1.423 107.375 108.800 -0.004 0.000 2.153 161 G HA2 0.063 4.023 3.960 -0.000 0.000 0.252 161 G HA3 0.063 4.023 3.960 -0.000 0.000 0.252 161 G C 0.966 175.861 174.900 -0.009 0.000 0.994 161 G CA 0.686 45.783 45.100 -0.005 0.000 0.698 161 G HN 2.057 nan 8.290 nan 0.000 0.521 162 G N -1.136 107.659 108.800 -0.007 0.000 2.568 162 G HA2 0.468 4.428 3.960 -0.000 0.000 0.231 162 G HA3 0.468 4.428 3.960 -0.000 0.000 0.231 162 G C 1.565 176.457 174.900 -0.014 0.000 1.261 162 G CA 1.498 46.593 45.100 -0.008 0.000 0.855 162 G HN 1.968 nan 8.290 nan 0.000 0.576 163 G N 0.843 109.633 108.800 -0.016 0.000 2.159 163 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 163 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 163 G C 1.347 176.225 174.900 -0.037 0.000 0.977 163 G CA 0.974 46.060 45.100 -0.022 0.000 0.652 163 G HN 0.909 nan 8.290 nan 0.000 0.531 164 R N -0.071 120.406 120.500 -0.039 0.000 2.117 164 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 164 R C 2.307 178.549 176.300 -0.096 0.000 1.143 164 R CA 2.155 58.218 56.100 -0.063 0.000 0.968 164 R CB -0.491 29.781 30.300 -0.047 0.000 0.863 164 R HN 0.375 nan 8.270 nan 0.000 0.444 165 T N 0.922 115.437 114.554 -0.065 0.000 3.113 165 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 165 T C 0.598 175.261 174.700 -0.062 0.000 1.143 165 T CA 0.928 62.991 62.100 -0.062 0.000 1.090 165 T CB -0.098 68.761 68.868 -0.016 0.000 0.922 165 T HN 0.333 nan 8.240 nan 0.000 0.521 166 D N 1.191 121.555 120.400 -0.060 0.000 2.149 166 D HA 0.013 4.653 4.640 -0.000 0.000 0.201 166 D C 1.063 177.328 176.300 -0.058 0.000 0.972 166 D CA 0.965 54.938 54.000 -0.046 0.000 0.835 166 D CB 0.069 40.847 40.800 -0.036 0.000 0.966 166 D HN 0.362 nan 8.370 nan 0.000 0.476 167 K N 1.856 122.200 120.400 -0.093 0.000 2.172 167 K HA 0.224 4.544 4.320 -0.000 0.000 0.276 167 K C -2.409 174.103 176.600 -0.148 0.000 1.013 167 K CA -1.492 54.734 56.287 -0.101 0.000 0.913 167 K CB 1.319 33.754 32.500 -0.109 0.000 1.055 167 K HN -0.115 nan 8.250 nan 0.000 0.461 168 P HA 0.052 nan 4.420 nan 0.000 0.277 168 P C 0.064 177.323 177.300 -0.069 0.000 1.240 168 P CA -0.219 62.854 63.100 -0.046 0.000 0.798 168 P CB 0.490 32.208 31.700 0.030 0.000 0.979 169 F N 0.739 120.699 119.950 0.017 0.000 2.333 169 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 169 F C 2.171 177.987 175.800 0.027 0.000 1.083 169 F CA 1.100 59.109 58.000 0.015 0.000 1.395 169 F CB -0.412 38.592 39.000 0.007 0.000 1.056 169 F HN 0.067 nan 8.300 nan 0.000 0.529 170 V N -1.716 118.316 119.914 0.195 0.000 0.524 170 V HA -0.440 3.680 4.120 -0.000 0.000 0.092 170 V C 0.419 176.593 176.094 0.133 0.000 2.204 170 V CA 2.325 64.701 62.300 0.128 0.000 3.556 170 V CB -1.541 30.332 31.823 0.083 0.000 0.846 170 V HN 0.492 nan 8.190 nan 0.000 0.884 171 K N 0.018 120.509 120.400 0.152 0.000 2.385 171 K HA 0.900 5.220 4.320 -0.000 0.000 0.248 171 K C 0.744 177.429 176.600 0.141 0.000 0.955 171 K CA -0.166 56.199 56.287 0.129 0.000 0.816 171 K CB 2.462 35.022 32.500 0.100 0.000 1.250 171 K HN 0.406 nan 8.250 nan 0.000 0.434 172 A N 2.301 125.208 122.820 0.146 0.000 1.958 172 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 172 A C 2.048 179.727 177.584 0.158 0.000 1.178 172 A CA 2.322 54.490 52.037 0.219 0.000 0.642 172 A CB -1.540 17.613 19.000 0.256 0.000 0.816 172 A HN 1.000 nan 8.150 nan 0.000 0.453 173 G N -0.004 108.852 108.800 0.092 0.000 2.469 173 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 173 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 173 G C 1.370 176.291 174.900 0.036 0.000 1.150 173 G CA 1.206 46.306 45.100 0.000 0.000 0.763 173 G HN 0.577 nan 8.290 nan 0.000 0.561 174 N N 0.441 119.228 118.700 0.146 0.000 2.166 174 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 174 N C 2.070 177.638 175.510 0.097 0.000 1.019 174 N CA 0.699 53.899 53.050 0.250 0.000 0.856 174 N CB -0.196 38.495 38.487 0.340 0.000 0.993 174 N HN 0.142 nan 8.380 nan 0.000 0.426 175 K N 0.607 120.856 120.400 -0.253 0.000 2.062 175 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 175 K C 1.901 177.948 176.600 -0.922 0.000 1.051 175 K CA 0.857 56.620 56.287 -0.873 0.000 0.941 175 K CB -0.554 31.334 32.500 -1.020 0.000 0.719 175 K HN 0.401 nan 8.250 nan 0.000 0.440 176 H N 0.193 118.741 119.070 -0.870 0.000 2.265 176 H HA -0.178 4.378 4.556 -0.000 0.000 0.293 176 H C 2.009 177.087 175.328 -0.417 0.000 1.089 176 H CA 2.344 57.999 56.048 -0.656 0.000 1.244 176 H CB 0.021 29.592 29.762 -0.319 0.000 1.355 176 H HN 0.300 nan 8.280 nan 0.000 0.485 177 H N 0.170 119.299 119.070 0.098 0.000 2.387 177 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 177 H C 2.363 177.675 175.328 -0.027 0.000 1.099 177 H CA 1.489 57.590 56.048 0.090 0.000 1.315 177 H CB -0.179 29.645 29.762 0.105 0.000 1.380 177 H HN 0.448 nan 8.280 nan 0.000 0.513 178 K N 0.131 120.542 120.400 0.018 0.000 1.984 178 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 178 K C 2.111 178.650 176.600 -0.102 0.000 1.046 178 K CA 0.941 57.230 56.287 0.002 0.000 0.934 178 K CB 0.057 32.583 32.500 0.044 0.000 0.717 178 K HN -0.034 nan 8.250 nan 0.000 0.438 179 M N 1.723 121.141 119.600 -0.303 0.000 2.143 179 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 179 M C 1.860 178.064 176.300 -0.160 0.000 1.071 179 M CA 1.602 56.727 55.300 -0.293 0.000 1.088 179 M CB -0.403 31.872 32.600 -0.541 0.000 1.360 179 M HN 0.064 nan 8.290 nan 0.000 0.404 180 K N -0.640 119.653 120.400 -0.178 0.000 2.442 180 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 180 K C 0.922 177.516 176.600 -0.009 0.000 1.044 180 K CA 1.233 57.458 56.287 -0.104 0.000 0.948 180 K CB -0.011 32.434 32.500 -0.092 0.000 0.762 180 K HN 0.324 nan 8.250 nan 0.000 0.472 181 A N 0.515 123.351 122.820 0.027 0.000 2.535 181 A HA 0.253 4.573 4.320 -0.000 0.000 0.273 181 A C -0.295 177.389 177.584 0.168 0.000 1.267 181 A CA -0.518 51.584 52.037 0.109 0.000 0.940 181 A CB 0.199 19.280 19.000 0.135 0.000 1.101 181 A HN 0.009 nan 8.150 nan 0.000 0.521 182 R N -1.657 118.900 120.500 0.094 0.000 2.869 182 R HA 0.501 4.841 4.340 -0.000 0.000 0.263 182 R C 0.072 176.418 176.300 0.077 0.000 1.066 182 R CA -0.373 55.799 56.100 0.121 0.000 0.960 182 R CB 0.773 31.114 30.300 0.069 0.000 1.221 182 R HN 0.136 nan 8.270 nan 0.000 0.474 183 G N 0.754 109.611 108.800 0.094 0.000 3.343 183 G HA2 0.360 4.320 3.960 -0.000 0.000 0.279 183 G HA3 0.360 4.320 3.960 -0.000 0.000 0.279 183 G C -0.753 174.207 174.900 0.100 0.000 0.919 183 G CA 0.163 45.313 45.100 0.084 0.000 1.812 183 G HN 0.281 nan 8.290 nan 0.000 0.584 184 T N 0.345 114.947 114.554 0.080 0.000 3.041 184 T HA 0.319 4.669 4.350 -0.000 0.000 0.321 184 T C -0.601 174.150 174.700 0.085 0.000 1.184 184 T CA -0.843 61.321 62.100 0.107 0.000 1.050 184 T CB 2.333 71.254 68.868 0.089 0.000 1.159 184 T HN 0.355 nan 8.240 nan 0.000 0.469 185 K N 2.014 122.482 120.400 0.113 0.000 2.297 185 K HA 0.544 4.864 4.320 -0.000 0.000 0.286 185 K C -1.471 175.221 176.600 0.154 0.000 1.053 185 K CA -0.493 55.813 56.287 0.032 0.000 0.940 185 K CB 0.581 33.082 32.500 0.002 0.000 1.019 185 K HN 0.687 nan 8.250 nan 0.000 0.475 186 W N 6.740 127.983 121.300 -0.095 0.000 3.296 186 W HA 0.441 5.101 4.660 -0.000 0.000 0.314 186 W C -2.285 174.177 176.519 -0.094 0.000 1.238 186 W CA -1.494 55.799 57.345 -0.086 0.000 1.193 186 W CB 1.036 30.431 29.460 -0.108 0.000 1.383 186 W HN 0.635 nan 8.180 nan 0.000 0.545 187 P HA 0.257 nan 4.420 nan 0.000 0.282 187 P C -1.155 175.799 177.300 -0.576 0.000 1.286 187 P CA -0.037 62.175 63.100 -1.481 0.000 0.777 187 P CB 0.732 31.644 31.700 -1.313 0.000 1.184 188 N N -0.613 117.826 118.700 -0.435 0.000 2.407 188 N HA 0.294 5.034 4.740 -0.000 0.000 0.277 188 N C -0.748 174.669 175.510 -0.155 0.000 0.995 188 N CA -0.454 52.487 53.050 -0.182 0.000 0.903 188 N CB 1.714 40.159 38.487 -0.070 0.000 1.218 188 N HN 0.084 nan 8.380 nan 0.000 0.487 189 V N 2.750 122.591 119.914 -0.122 0.000 2.465 189 V HA 0.302 4.422 4.120 -0.000 0.000 0.279 189 V C 0.831 176.866 176.094 -0.098 0.000 1.045 189 V CA -0.655 61.582 62.300 -0.104 0.000 0.938 189 V CB 0.831 32.600 31.823 -0.089 0.000 0.986 189 V HN 0.466 nan 8.190 nan 0.000 0.467 190 R N 2.945 123.395 120.500 -0.083 0.000 2.537 190 R HA 0.254 4.594 4.340 -0.000 0.000 0.280 190 R C 1.580 177.797 176.300 -0.138 0.000 1.058 190 R CA 0.605 56.656 56.100 -0.082 0.000 1.057 190 R CB 0.429 30.708 30.300 -0.036 0.000 0.973 190 R HN 0.937 nan 8.270 nan 0.000 0.438 191 G N 1.434 110.078 108.800 -0.260 0.000 2.476 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 191 G C 1.122 175.971 174.900 -0.085 0.000 1.164 191 G CA 0.611 45.395 45.100 -0.526 0.000 0.768 191 G HN 0.426 nan 8.290 nan 0.000 0.560 192 V N 1.199 121.147 119.914 0.057 0.000 3.140 192 V HA -0.003 4.117 4.120 -0.000 0.000 0.269 192 V C 2.734 178.842 176.094 0.025 0.000 1.149 192 V CA 1.586 63.926 62.300 0.068 0.000 1.162 192 V CB -0.364 31.477 31.823 0.030 0.000 0.756 192 V HN 0.517 nan 8.190 nan 0.000 0.523 193 A N -1.610 121.208 122.820 -0.003 0.000 2.348 193 A HA 0.425 4.745 4.320 -0.000 0.000 0.224 193 A C 1.089 178.670 177.584 -0.005 0.000 1.227 193 A CA -0.028 52.005 52.037 -0.007 0.000 0.885 193 A CB 0.019 19.004 19.000 -0.024 0.000 0.933 193 A HN 0.468 nan 8.150 nan 0.000 0.506 194 M N -0.237 119.363 119.600 0.001 0.000 2.310 194 M HA 0.302 4.782 4.480 -0.000 0.000 0.241 194 M C -0.266 176.055 176.300 0.034 0.000 1.162 194 M CA -0.704 54.605 55.300 0.015 0.000 0.958 194 M CB 0.181 32.794 32.600 0.022 0.000 1.348 194 M HN 0.058 nan 8.290 nan 0.000 0.541 195 N N -0.068 118.654 118.700 0.037 0.000 2.495 195 N HA 0.334 5.074 4.740 -0.000 0.000 0.280 195 N C 0.438 175.976 175.510 0.047 0.000 1.168 195 N CA -0.033 53.038 53.050 0.035 0.000 0.978 195 N CB 1.441 39.942 38.487 0.024 0.000 1.191 195 N HN 0.739 nan 8.380 nan 0.000 0.497 196 A N 1.122 123.965 122.820 0.038 0.000 1.927 196 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 196 A C 2.092 179.692 177.584 0.027 0.000 1.185 196 A CA 2.012 54.070 52.037 0.036 0.000 0.639 196 A CB -0.878 18.135 19.000 0.023 0.000 0.820 196 A HN 0.505 nan 8.150 nan 0.000 0.451 197 V N 0.259 120.185 119.914 0.020 0.000 2.392 197 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 197 V C 1.730 177.832 176.094 0.013 0.000 1.059 197 V CA 2.869 65.176 62.300 0.011 0.000 1.051 197 V CB -0.591 31.237 31.823 0.009 0.000 0.658 197 V HN 0.599 nan 8.190 nan 0.000 0.455 198 D N -1.865 118.555 120.400 0.034 0.000 2.271 198 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 198 D C 0.587 176.942 176.300 0.092 0.000 0.967 198 D CA 0.819 54.849 54.000 0.050 0.000 0.867 198 D CB 0.227 41.061 40.800 0.055 0.000 0.960 198 D HN 0.711 nan 8.370 nan 0.000 0.509 199 H N -1.471 117.580 119.070 -0.032 0.000 3.085 199 H HA 0.157 4.713 4.556 -0.000 0.000 0.356 199 H C -2.061 173.233 175.328 -0.057 0.000 1.178 199 H CA -1.104 54.904 56.048 -0.067 0.000 1.214 199 H CB 2.380 32.105 29.762 -0.062 0.000 1.881 199 H HN -0.335 nan 8.280 nan 0.000 0.538 200 P HA -0.170 nan 4.420 nan 0.000 0.220 200 P C 0.783 178.194 177.300 0.185 0.000 1.144 200 P CA 1.485 64.485 63.100 -0.167 0.000 0.800 200 P CB 0.086 31.571 31.700 -0.357 0.000 0.772 201 F N -0.700 119.374 119.950 0.208 0.000 2.765 201 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 201 F C 1.858 177.687 175.800 0.048 0.000 1.111 201 F CA -0.713 57.365 58.000 0.130 0.000 1.359 201 F CB 0.090 39.195 39.000 0.175 0.000 1.097 201 F HN -0.100 nan 8.300 nan 0.000 0.577 202 G N 0.496 109.449 108.800 0.255 0.000 2.606 202 G HA2 0.439 4.399 3.960 -0.000 0.000 0.252 202 G HA3 0.439 4.399 3.960 -0.000 0.000 0.252 202 G C 0.269 175.206 174.900 0.061 0.000 1.206 202 G CA 0.472 45.648 45.100 0.127 0.000 0.861 202 G HN 0.472 nan 8.290 nan 0.000 0.561 203 G N -1.369 107.454 108.800 0.038 0.000 2.526 203 G HA2 0.559 4.519 3.960 -0.000 0.000 0.250 203 G HA3 0.559 4.519 3.960 -0.000 0.000 0.250 203 G C 0.544 175.456 174.900 0.018 0.000 1.289 203 G CA 0.445 45.559 45.100 0.023 0.000 0.947 203 G HN 2.930 nan 8.290 nan 0.000 0.517 204 G N -2.291 106.528 108.800 0.032 0.000 2.781 204 G HA2 0.438 4.398 3.960 -0.000 0.000 0.683 204 G HA3 0.438 4.398 3.960 -0.000 0.000 0.683 204 G C 1.208 176.154 174.900 0.076 0.000 1.390 204 G CA 0.867 46.013 45.100 0.076 0.000 0.850 204 G HN 2.434 nan 8.290 nan 0.000 0.557 205 G N -0.450 108.402 108.800 0.087 0.000 2.939 205 G HA2 0.498 4.458 3.960 -0.000 0.000 0.210 205 G HA3 0.498 4.458 3.960 -0.000 0.000 0.210 205 G C 0.698 175.630 174.900 0.053 0.000 1.160 205 G CA 1.268 46.400 45.100 0.054 0.000 0.770 205 G HN 1.234 nan 8.290 nan 0.000 0.543 206 R N -1.012 119.543 120.500 0.091 0.000 2.781 206 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 206 R C -1.443 174.957 176.300 0.167 0.000 1.025 206 R CA -0.858 55.291 56.100 0.082 0.000 0.914 206 R CB 0.828 31.142 30.300 0.024 0.000 1.236 206 R HN -0.026 nan 8.270 nan 0.000 0.465 207 Q N 1.375 121.247 119.800 0.120 0.000 2.349 207 Q HA 0.280 4.620 4.340 -0.000 0.000 0.254 207 Q C -1.194 174.915 176.000 0.181 0.000 0.980 207 Q CA -0.276 55.598 55.803 0.119 0.000 0.924 207 Q CB 0.918 29.688 28.738 0.052 0.000 1.209 207 Q HN 0.780 nan 8.270 nan 0.000 0.445 208 H N -0.047 118.997 119.070 -0.043 0.000 3.043 208 H HA 0.447 5.003 4.556 -0.000 0.000 0.317 208 H C -3.079 172.173 175.328 -0.128 0.000 1.321 208 H CA -2.024 53.972 56.048 -0.087 0.000 1.243 208 H CB 0.852 30.571 29.762 -0.071 0.000 1.924 208 H HN 0.275 nan 8.280 nan 0.000 0.527 209 P HA 0.123 nan 4.420 nan 0.000 0.277 209 P C 0.670 177.707 177.300 -0.439 0.000 1.240 209 P CA 0.200 62.943 63.100 -0.595 0.000 0.798 209 P CB 1.713 32.734 31.700 -1.132 0.000 0.979 210 G N 2.745 111.390 108.800 -0.258 0.000 2.556 210 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 210 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 210 G C 0.666 175.530 174.900 -0.061 0.000 1.258 210 G CA 0.637 45.651 45.100 -0.144 0.000 0.811 210 G HN 0.452 nan 8.290 nan 0.000 0.557 211 K N 0.536 120.935 120.400 -0.003 0.000 2.362 211 K HA 0.339 4.659 4.320 -0.000 0.000 0.245 211 K C -2.182 174.410 176.600 -0.014 0.000 1.040 211 K CA -1.589 54.710 56.287 0.020 0.000 0.961 211 K CB 0.622 33.163 32.500 0.067 0.000 1.252 211 K HN 0.083 nan 8.250 nan 0.000 0.503 212 P HA 0.073 nan 4.420 nan 0.000 0.275 212 P C -0.783 176.546 177.300 0.048 0.000 1.228 212 P CA -0.022 63.080 63.100 0.002 0.000 0.786 212 P CB 0.837 32.549 31.700 0.019 0.000 0.927 213 K N 0.220 120.636 120.400 0.028 0.000 2.283 213 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 213 K C 0.631 177.337 176.600 0.177 0.000 1.048 213 K CA 0.716 57.100 56.287 0.160 0.000 0.948 213 K CB -0.144 32.415 32.500 0.099 0.000 0.742 213 K HN 0.356 nan 8.250 nan 0.000 0.458 214 S N 1.712 117.472 115.700 0.099 0.000 2.430 214 S HA 0.148 4.618 4.470 -0.000 0.000 0.282 214 S C -0.259 174.383 174.600 0.069 0.000 1.186 214 S CA -0.445 57.800 58.200 0.076 0.000 1.060 214 S CB 0.207 63.437 63.200 0.049 0.000 0.966 214 S HN 0.111 nan 8.310 nan 0.000 0.501 215 I N 3.323 123.931 120.570 0.064 0.000 2.412 215 I HA 0.355 4.525 4.170 -0.000 0.000 0.296 215 I C 0.434 176.565 176.117 0.023 0.000 0.987 215 I CA -0.155 61.170 61.300 0.041 0.000 1.180 215 I CB 1.675 39.692 38.000 0.029 0.000 1.340 215 I HN 0.554 nan 8.210 nan 0.000 0.455 216 S N 6.101 121.810 115.700 0.016 0.000 2.563 216 S HA 0.073 4.543 4.470 -0.000 0.000 0.284 216 S C 1.490 176.091 174.600 0.003 0.000 1.331 216 S CA -0.007 58.198 58.200 0.009 0.000 1.047 216 S CB 0.502 63.705 63.200 0.006 0.000 0.859 216 S HN 0.712 nan 8.310 nan 0.000 0.514 217 R N 2.455 122.957 120.500 0.003 0.000 2.105 217 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 217 R C 1.304 177.600 176.300 -0.005 0.000 1.135 217 R CA 1.436 57.536 56.100 -0.000 0.000 0.967 217 R CB -0.930 29.371 30.300 0.002 0.000 0.861 217 R HN 0.710 nan 8.270 nan 0.000 0.442 218 N N 0.774 119.471 118.700 -0.005 0.000 2.550 218 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 218 N C 0.326 175.828 175.510 -0.013 0.000 1.110 218 N CA 0.427 53.472 53.050 -0.008 0.000 0.912 218 N CB -0.125 38.359 38.487 -0.006 0.000 0.968 218 N HN 0.101 nan 8.380 nan 0.000 0.448 219 A N 2.912 125.723 122.820 -0.015 0.000 2.540 219 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 219 A C -1.818 175.746 177.584 -0.032 0.000 1.061 219 A CA -0.713 51.309 52.037 -0.024 0.000 0.758 219 A CB -0.149 18.835 19.000 -0.028 0.000 0.991 219 A HN 0.062 nan 8.150 nan 0.000 0.502 220 P HA 0.265 nan 4.420 nan 0.000 0.277 220 P C -2.812 174.455 177.300 -0.056 0.000 1.240 220 P CA -1.589 61.486 63.100 -0.042 0.000 0.798 220 P CB 0.161 31.837 31.700 -0.040 0.000 0.979 221 P HA 0.069 nan 4.420 nan 0.000 0.267 221 P C 0.839 178.090 177.300 -0.081 0.000 1.205 221 P CA 0.886 63.945 63.100 -0.068 0.000 0.765 221 P CB 0.156 31.820 31.700 -0.059 0.000 0.828 222 G N 3.195 111.931 108.800 -0.106 0.000 2.284 222 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.201 222 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.201 222 G C 1.018 175.816 174.900 -0.169 0.000 0.998 222 G CA 0.182 45.207 45.100 -0.125 0.000 0.651 222 G HN 0.603 nan 8.290 nan 0.000 0.489 223 R N 0.419 120.829 120.500 -0.150 0.000 2.412 223 R HA 0.272 4.612 4.340 -0.000 0.000 0.212 223 R C 0.950 177.150 176.300 -0.167 0.000 0.878 223 R CA 0.307 56.307 56.100 -0.166 0.000 1.022 223 R CB 0.153 30.391 30.300 -0.104 0.000 1.265 223 R HN 0.115 nan 8.270 nan 0.000 0.620 224 K N 2.559 122.886 120.400 -0.123 0.000 2.165 224 K HA 0.086 4.406 4.320 -0.000 0.000 0.270 224 K C -0.742 175.786 176.600 -0.120 0.000 1.091 224 K CA -0.028 56.203 56.287 -0.093 0.000 1.019 224 K CB 0.144 32.608 32.500 -0.060 0.000 1.101 224 K HN 0.110 nan 8.250 nan 0.000 0.397 225 V N -0.010 119.811 119.914 -0.155 0.000 3.181 225 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 225 V C 0.320 176.359 176.094 -0.091 0.000 1.214 225 V CA -0.091 62.102 62.300 -0.180 0.000 1.053 225 V CB 1.036 32.614 31.823 -0.410 0.000 1.069 225 V HN 0.856 nan 8.190 nan 0.000 0.441 226 G N 1.147 109.956 108.800 0.016 0.000 2.512 226 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.254 226 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.254 226 G C -0.647 174.343 174.900 0.151 0.000 1.199 226 G CA 0.368 45.617 45.100 0.248 0.000 0.941 226 G HN 1.198 nan 8.290 nan 0.000 0.569 227 D N 1.837 122.330 120.400 0.155 0.000 2.402 227 D HA 0.372 5.012 4.640 -0.000 0.000 0.235 227 D C 0.880 177.221 176.300 0.067 0.000 1.226 227 D CA 0.093 54.149 54.000 0.095 0.000 0.918 227 D CB 0.075 40.926 40.800 0.084 0.000 1.043 227 D HN 0.500 nan 8.370 nan 0.000 0.506 228 I N 1.421 122.020 120.570 0.049 0.000 2.578 228 I HA 0.004 4.174 4.170 -0.000 0.000 0.286 228 I C 1.221 177.354 176.117 0.027 0.000 1.126 228 I CA -0.237 61.081 61.300 0.031 0.000 1.380 228 I CB 0.181 38.193 38.000 0.020 0.000 1.408 228 I HN 0.390 nan 8.210 nan 0.000 0.532 229 A N 4.654 127.488 122.820 0.024 0.000 2.665 229 A HA -0.200 4.120 4.320 -0.000 0.000 0.301 229 A C 0.908 178.505 177.584 0.022 0.000 1.509 229 A CA 0.813 52.862 52.037 0.020 0.000 0.789 229 A CB -2.110 16.898 19.000 0.014 0.000 1.024 229 A HN 0.947 nan 8.150 nan 0.000 0.460 230 S N -0.975 114.742 115.700 0.028 0.000 2.546 230 S HA 0.286 4.756 4.470 -0.000 0.000 0.290 230 S C 0.835 175.448 174.600 0.021 0.000 1.290 230 S CA 0.365 58.581 58.200 0.026 0.000 1.069 230 S CB 0.917 64.136 63.200 0.032 0.000 0.846 230 S HN 0.534 nan 8.310 nan 0.000 0.495 231 K N 2.124 122.534 120.400 0.017 0.000 2.366 231 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 231 K C 0.777 177.385 176.600 0.014 0.000 1.044 231 K CA 0.590 56.885 56.287 0.014 0.000 0.973 231 K CB -0.126 32.381 32.500 0.011 0.000 0.767 231 K HN 0.892 nan 8.250 nan 0.000 0.475 232 R N -1.287 119.223 120.500 0.016 0.000 2.829 232 R HA 0.193 4.533 4.340 -0.000 0.000 0.283 232 R C -1.393 174.918 176.300 0.019 0.000 1.013 232 R CA -0.903 55.206 56.100 0.016 0.000 0.848 232 R CB 0.571 30.879 30.300 0.013 0.000 1.291 232 R HN -0.021 nan 8.270 nan 0.000 0.496 233 T N -2.139 112.425 114.554 0.018 0.000 2.841 233 T HA 0.816 5.166 4.350 -0.000 0.000 0.296 233 T C 0.495 175.205 174.700 0.016 0.000 1.166 233 T CA -0.196 61.916 62.100 0.020 0.000 1.007 233 T CB 1.435 70.317 68.868 0.023 0.000 1.253 233 T HN 1.842 nan 8.240 nan 0.000 0.511 234 G N 0.886 109.697 108.800 0.017 0.000 2.725 234 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 234 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 234 G C 0.149 175.057 174.900 0.014 0.000 1.357 234 G CA 0.108 45.216 45.100 0.014 0.000 0.866 234 G HN 0.933 nan 8.290 nan 0.000 0.548 235 R N 0.001 120.509 120.500 0.012 0.000 2.164 235 R HA 0.300 4.640 4.340 -0.000 0.000 0.198 235 R C 1.795 178.101 176.300 0.009 0.000 1.028 235 R CA 0.380 56.486 56.100 0.011 0.000 1.083 235 R CB -0.091 30.216 30.300 0.012 0.000 1.026 235 R HN 0.952 nan 8.270 nan 0.000 0.514 236 G N 0.758 109.563 108.800 0.008 0.000 2.614 236 G HA2 0.384 4.344 3.960 -0.000 0.000 0.239 236 G HA3 0.384 4.344 3.960 -0.000 0.000 0.239 236 G C 0.284 175.188 174.900 0.007 0.000 1.240 236 G CA 0.548 45.652 45.100 0.007 0.000 0.842 236 G HN 0.451 nan 8.290 nan 0.000 0.584 237 G N 0.000 108.803 108.800 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 45.103 45.100 0.005 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925