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 1k8a_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 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 R N -0.119 120.378 120.500 -0.006 0.000 2.607 2 R HA 0.591 4.931 4.340 -0.000 0.000 0.261 2 R C 0.156 176.450 176.300 -0.011 0.000 1.051 2 R CA -0.952 55.145 56.100 -0.005 0.000 1.110 2 R CB 0.813 31.116 30.300 0.004 0.000 1.158 2 R HN 0.341 nan 8.270 nan 0.000 0.543 3 R N 1.799 122.290 120.500 -0.014 0.000 2.623 3 R HA 0.081 4.421 4.340 -0.000 0.000 0.271 3 R C 0.605 176.898 176.300 -0.013 0.000 1.043 3 R CA 0.050 56.135 56.100 -0.024 0.000 1.083 3 R CB -0.224 30.057 30.300 -0.031 0.000 0.974 3 R HN 0.600 nan 8.270 nan 0.000 0.436 4 I N -1.188 119.371 120.570 -0.019 0.000 3.156 4 I HA 0.037 4.207 4.170 -0.000 0.000 0.306 4 I C 1.670 177.790 176.117 0.005 0.000 1.048 4 I CA -0.626 60.684 61.300 0.016 0.000 1.207 4 I CB 0.555 38.566 38.000 0.020 0.000 1.456 4 I HN 0.547 nan 8.210 nan 0.000 0.616 5 Q N 1.948 121.770 119.800 0.035 0.000 2.135 5 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 5 Q C 1.913 177.880 176.000 -0.055 0.000 0.981 5 Q CA 2.114 57.932 55.803 0.026 0.000 0.856 5 Q CB -0.450 28.335 28.738 0.078 0.000 0.902 5 Q HN 1.047 nan 8.270 nan 0.000 0.425 6 G N -0.102 108.675 108.800 -0.038 0.000 2.501 6 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 6 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 6 G C 1.066 175.890 174.900 -0.127 0.000 1.114 6 G CA 0.673 45.730 45.100 -0.072 0.000 0.757 6 G HN 0.433 nan 8.290 nan 0.000 0.559 7 Q N -0.944 118.779 119.800 -0.128 0.000 2.324 7 Q HA 0.119 4.459 4.340 -0.000 0.000 0.207 7 Q C 2.748 178.626 176.000 -0.204 0.000 0.928 7 Q CA -0.015 55.706 55.803 -0.136 0.000 0.890 7 Q CB 0.114 28.798 28.738 -0.090 0.000 1.001 7 Q HN 0.150 nan 8.270 nan 0.000 0.517 8 R N 0.980 121.334 120.500 -0.244 0.000 2.096 8 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 8 R C 1.993 177.855 176.300 -0.730 0.000 1.127 8 R CA 1.189 57.088 56.100 -0.335 0.000 0.968 8 R CB -0.280 29.900 30.300 -0.201 0.000 0.861 8 R HN 0.150 nan 8.270 nan 0.000 0.440 9 R N -0.844 119.088 120.500 -0.945 0.000 2.115 9 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 9 R C 2.223 178.235 176.300 -0.479 0.000 1.133 9 R CA 1.835 57.322 56.100 -1.021 0.000 0.935 9 R CB -0.993 29.018 30.300 -0.481 0.000 0.853 9 R HN 0.440 nan 8.270 nan 0.000 0.433 10 G N 0.632 109.264 108.800 -0.280 0.000 2.499 10 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 10 G C 1.273 176.105 174.900 -0.113 0.000 1.109 10 G CA 0.594 45.605 45.100 -0.149 0.000 0.749 10 G HN 0.351 nan 8.290 nan 0.000 0.568 11 R N -0.125 120.291 120.500 -0.140 0.000 2.235 11 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 11 R C 1.826 178.112 176.300 -0.023 0.000 1.059 11 R CA 0.441 56.499 56.100 -0.069 0.000 0.997 11 R CB -0.171 30.094 30.300 -0.059 0.000 0.884 11 R HN 0.363 nan 8.270 nan 0.000 0.462 12 G N 2.169 110.959 108.800 -0.017 0.000 2.295 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 12 G C 0.257 175.220 174.900 0.105 0.000 1.055 12 G CA 0.557 45.691 45.100 0.057 0.000 0.922 12 G HN 0.454 nan 8.290 nan 0.000 0.503 13 T N -2.755 111.907 114.554 0.180 0.000 2.816 13 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 13 T C 1.673 176.464 174.700 0.151 0.000 0.993 13 T CA 0.681 62.879 62.100 0.162 0.000 0.994 13 T CB 1.588 70.570 68.868 0.189 0.000 1.025 13 T HN 0.867 nan 8.240 nan 0.000 0.529 14 S N 0.761 116.502 115.700 0.069 0.000 2.393 14 S HA -0.244 4.226 4.470 -0.000 0.000 0.235 14 S C 2.076 176.662 174.600 -0.023 0.000 1.061 14 S CA 2.518 60.729 58.200 0.018 0.000 1.129 14 S CB -1.589 61.608 63.200 -0.006 0.000 1.011 14 S HN 0.865 nan 8.310 nan 0.000 0.436 15 T N 0.541 115.036 114.554 -0.098 0.000 2.802 15 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 15 T C 1.060 175.454 174.700 -0.511 0.000 1.062 15 T CA 1.764 63.656 62.100 -0.347 0.000 1.133 15 T CB -0.456 68.073 68.868 -0.564 0.000 0.852 15 T HN 0.556 nan 8.240 nan 0.000 0.485 16 F N 0.114 120.070 119.950 0.011 0.000 2.678 16 F HA 0.370 4.897 4.527 -0.000 0.000 0.305 16 F C 1.338 177.147 175.800 0.015 0.000 1.090 16 F CA -0.662 57.348 58.000 0.015 0.000 1.272 16 F CB 0.081 39.089 39.000 0.013 0.000 1.060 16 F HN -0.201 nan 8.300 nan 0.000 0.576 17 R N 0.722 121.298 120.500 0.127 0.000 2.583 17 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 17 R C -0.034 176.288 176.300 0.036 0.000 1.101 17 R CA -0.375 55.773 56.100 0.081 0.000 1.180 17 R CB 0.655 30.987 30.300 0.054 0.000 1.128 17 R HN 0.088 nan 8.270 nan 0.000 0.568 18 A N 2.292 125.121 122.820 0.015 0.000 2.301 18 A HA 0.335 4.655 4.320 -0.000 0.000 0.312 18 A C -1.984 175.483 177.584 -0.195 0.000 1.182 18 A CA -1.657 50.354 52.037 -0.042 0.000 0.826 18 A CB 0.493 19.521 19.000 0.046 0.000 1.134 18 A HN 0.516 nan 8.150 nan 0.000 0.501 19 P HA 0.003 nan 4.420 nan 0.000 0.251 19 P C 0.812 177.686 177.300 -0.709 0.000 1.624 19 P CA 0.319 63.209 63.100 -0.351 0.000 0.907 19 P CB -0.328 31.182 31.700 -0.316 0.000 1.867 20 S N 1.610 116.970 115.700 -0.567 0.000 2.406 20 S HA -0.248 4.222 4.470 -0.000 0.000 0.242 20 S C 1.808 176.247 174.600 -0.269 0.000 1.079 20 S CA 2.061 59.971 58.200 -0.483 0.000 1.133 20 S CB -1.232 61.906 63.200 -0.103 0.000 1.005 20 S HN 0.642 nan 8.310 nan 0.000 0.443 21 H N 0.590 119.546 119.070 -0.190 0.000 2.518 21 H HA 0.066 4.622 4.556 -0.000 0.000 0.292 21 H C 1.770 177.066 175.328 -0.054 0.000 1.068 21 H CA 1.277 57.274 56.048 -0.085 0.000 1.275 21 H CB -0.399 29.326 29.762 -0.062 0.000 1.375 21 H HN 0.346 nan 8.280 nan 0.000 0.563 22 R N -0.373 119.789 120.500 -0.564 0.000 2.334 22 R HA 0.157 4.497 4.340 -0.000 0.000 0.216 22 R C -0.124 176.189 176.300 0.021 0.000 0.905 22 R CA -0.222 55.683 56.100 -0.325 0.000 1.064 22 R CB 0.335 30.368 30.300 -0.444 0.000 1.046 22 R HN 0.309 nan 8.270 nan 0.000 0.508 23 Y N 0.289 120.532 120.300 -0.095 0.000 2.301 23 Y HA 0.025 4.575 4.550 -0.000 0.000 0.328 23 Y C 1.410 177.290 175.900 -0.033 0.000 1.242 23 Y CA -0.568 57.499 58.100 -0.055 0.000 1.323 23 Y CB 1.201 39.637 38.460 -0.041 0.000 1.266 23 Y HN -0.136 nan 8.280 nan 0.000 0.527 24 K N 1.774 122.238 120.400 0.106 0.000 2.063 24 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 24 K C -0.071 176.549 176.600 0.034 0.000 1.039 24 K CA 0.704 57.020 56.287 0.048 0.000 0.957 24 K CB 0.254 32.761 32.500 0.011 0.000 0.764 24 K HN 0.623 nan 8.250 nan 0.000 0.447 25 A N 0.801 123.622 122.820 0.002 0.000 2.609 25 A HA 0.240 4.560 4.320 -0.000 0.000 0.291 25 A C -1.833 175.736 177.584 -0.025 0.000 1.096 25 A CA -0.708 51.329 52.037 -0.001 0.000 0.684 25 A CB 1.467 20.466 19.000 -0.003 0.000 1.282 25 A HN 0.138 nan 8.150 nan 0.000 0.412 26 D N 2.149 122.539 120.400 -0.017 0.000 2.479 26 D HA 0.319 4.959 4.640 -0.000 0.000 0.218 26 D C -0.469 175.800 176.300 -0.051 0.000 1.131 26 D CA -0.092 53.888 54.000 -0.034 0.000 0.916 26 D CB 0.032 40.821 40.800 -0.018 0.000 1.022 26 D HN 0.470 nan 8.370 nan 0.000 0.515 27 L N 3.277 124.458 121.223 -0.070 0.000 2.615 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 27 L C 0.731 177.529 176.870 -0.121 0.000 1.183 27 L CA 0.721 55.514 54.840 -0.079 0.000 0.933 27 L CB 0.098 42.104 42.059 -0.088 0.000 1.199 27 L HN 0.257 nan 8.230 nan 0.000 0.487 28 E N 1.732 121.864 120.200 -0.112 0.000 2.343 28 E HA 0.315 4.665 4.350 -0.000 0.000 0.278 28 E C -1.106 175.437 176.600 -0.094 0.000 0.910 28 E CA -1.005 55.298 56.400 -0.163 0.000 0.757 28 E CB 1.767 31.405 29.700 -0.104 0.000 1.218 28 E HN 0.435 nan 8.360 nan 0.000 0.435 29 H N 1.646 120.697 119.070 -0.032 0.000 2.871 29 H HA 0.100 4.656 4.556 -0.000 0.000 0.355 29 H C 0.432 175.719 175.328 -0.067 0.000 1.092 29 H CA 0.509 56.537 56.048 -0.033 0.000 1.420 29 H CB 0.473 30.219 29.762 -0.027 0.000 1.400 29 H HN 0.224 nan 8.280 nan 0.000 0.604 30 R N 1.731 122.246 120.500 0.025 0.000 2.679 30 R HA 0.119 4.459 4.340 -0.000 0.000 0.269 30 R C 0.156 176.406 176.300 -0.084 0.000 1.076 30 R CA -0.230 55.797 56.100 -0.122 0.000 1.160 30 R CB 0.678 30.761 30.300 -0.362 0.000 1.054 30 R HN 0.521 nan 8.270 nan 0.000 0.507 31 K N 1.233 121.573 120.400 -0.100 0.000 2.183 31 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 31 K C -0.925 175.626 176.600 -0.083 0.000 1.009 31 K CA -0.488 55.758 56.287 -0.068 0.000 0.888 31 K CB 1.757 34.225 32.500 -0.053 0.000 1.078 31 K HN 0.171 nan 8.250 nan 0.000 0.459 32 V N 3.467 123.345 119.914 -0.060 0.000 2.540 32 V HA 0.054 4.174 4.120 -0.000 0.000 0.302 32 V C 0.529 176.603 176.094 -0.033 0.000 1.035 32 V CA -0.693 61.576 62.300 -0.052 0.000 0.873 32 V CB 1.514 33.310 31.823 -0.045 0.000 0.992 32 V HN 0.762 nan 8.190 nan 0.000 0.428 33 E N 2.065 122.248 120.200 -0.028 0.000 2.049 33 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 33 E C 0.650 177.241 176.600 -0.014 0.000 1.007 33 E CA 1.739 58.128 56.400 -0.019 0.000 0.809 33 E CB 0.115 29.806 29.700 -0.015 0.000 0.749 33 E HN 0.792 nan 8.360 nan 0.000 0.450 34 D N -4.999 115.393 120.400 -0.013 0.000 2.960 34 D HA 0.158 4.798 4.640 -0.000 0.000 0.317 34 D C 0.404 176.702 176.300 -0.004 0.000 1.298 34 D CA 0.530 54.525 54.000 -0.008 0.000 0.725 34 D CB 0.107 40.903 40.800 -0.006 0.000 1.281 34 D HN 0.277 nan 8.370 nan 0.000 0.446 35 G N 1.154 109.954 108.800 -0.001 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 0.664 175.567 174.900 0.005 0.000 1.089 35 G CA 1.405 46.507 45.100 0.002 0.000 0.640 35 G HN 1.486 nan 8.290 nan 0.000 0.510 36 D N -1.966 118.436 120.400 0.004 0.000 2.265 36 D HA -0.292 4.348 4.640 -0.000 0.000 0.165 36 D C 2.228 178.540 176.300 0.021 0.000 1.190 36 D CA 3.216 57.221 54.000 0.009 0.000 1.121 36 D CB -1.705 39.100 40.800 0.008 0.000 1.158 36 D HN 1.939 nan 8.370 nan 0.000 0.481 37 V N -0.746 119.180 119.914 0.020 0.000 2.409 37 V HA -0.233 3.887 4.120 -0.000 0.000 0.261 37 V C 1.632 177.756 176.094 0.050 0.000 1.099 37 V CA 1.598 63.915 62.300 0.029 0.000 1.100 37 V CB -1.035 30.802 31.823 0.023 0.000 0.677 37 V HN 0.460 nan 8.190 nan 0.000 0.460 38 I N 2.270 122.874 120.570 0.056 0.000 2.845 38 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 38 I C 0.545 176.768 176.117 0.178 0.000 1.202 38 I CA 1.312 62.677 61.300 0.108 0.000 1.406 38 I CB -0.862 37.172 38.000 0.056 0.000 1.383 38 I HN 0.622 nan 8.210 nan 0.000 0.549 39 A N 5.261 128.210 122.820 0.214 0.000 2.527 39 A HA 0.965 5.285 4.320 -0.000 0.000 0.293 39 A C -0.150 177.481 177.584 0.078 0.000 1.117 39 A CA -0.112 52.016 52.037 0.152 0.000 0.723 39 A CB 2.050 21.084 19.000 0.057 0.000 1.313 39 A HN 0.770 nan 8.150 nan 0.000 0.411 40 G N -0.899 107.780 108.800 -0.202 0.000 2.682 40 G HA2 0.623 4.583 3.960 -0.000 0.000 0.290 40 G HA3 0.623 4.583 3.960 -0.000 0.000 0.290 40 G C -1.158 173.538 174.900 -0.339 0.000 1.425 40 G CA -0.321 44.485 45.100 -0.489 0.000 0.807 40 G HN 0.820 nan 8.290 nan 0.000 0.482 41 T N 0.221 114.598 114.554 -0.294 0.000 2.856 41 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 41 T C -0.034 174.558 174.700 -0.180 0.000 1.008 41 T CA -0.359 61.632 62.100 -0.182 0.000 0.997 41 T CB 1.869 70.671 68.868 -0.109 0.000 0.992 41 T HN 0.408 nan 8.240 nan 0.000 0.454 42 V N 4.055 123.892 119.914 -0.128 0.000 2.421 42 V HA 0.053 4.173 4.120 -0.000 0.000 0.271 42 V C 1.168 177.222 176.094 -0.068 0.000 1.031 42 V CA 0.172 62.415 62.300 -0.095 0.000 1.032 42 V CB 0.719 32.504 31.823 -0.063 0.000 1.009 42 V HN 0.850 nan 8.190 nan 0.000 0.477 43 V N 3.309 123.187 119.914 -0.060 0.000 3.174 43 V HA 0.179 4.299 4.120 -0.000 0.000 0.254 43 V C 0.399 176.478 176.094 -0.024 0.000 1.120 43 V CA 1.064 63.341 62.300 -0.039 0.000 1.114 43 V CB 0.018 31.821 31.823 -0.034 0.000 0.756 43 V HN 1.033 nan 8.190 nan 0.000 0.467 44 D N -1.725 118.662 120.400 -0.022 0.000 2.798 44 D HA 0.255 4.895 4.640 -0.000 0.000 0.265 44 D C -1.871 174.426 176.300 -0.007 0.000 1.223 44 D CA -0.457 53.536 54.000 -0.011 0.000 0.743 44 D CB 1.308 42.106 40.800 -0.004 0.000 1.276 44 D HN -0.173 nan 8.370 nan 0.000 0.421 45 I N 2.374 122.944 120.570 -0.000 0.000 2.382 45 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 45 I C 0.229 176.356 176.117 0.017 0.000 1.002 45 I CA -0.410 60.892 61.300 0.005 0.000 1.135 45 I CB 1.051 39.053 38.000 0.004 0.000 1.288 45 I HN 0.355 nan 8.210 nan 0.000 0.448 46 E N 3.517 123.729 120.200 0.020 0.000 2.264 46 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 46 E C -0.994 175.643 176.600 0.063 0.000 0.961 46 E CA -0.915 55.510 56.400 0.042 0.000 0.834 46 E CB 2.062 31.781 29.700 0.032 0.000 1.230 46 E HN 0.500 nan 8.360 nan 0.000 0.412 47 H N 0.427 119.487 119.070 -0.016 0.000 2.502 47 H HA 0.149 4.705 4.556 -0.000 0.000 0.327 47 H C -1.160 174.152 175.328 -0.027 0.000 1.099 47 H CA -0.381 55.654 56.048 -0.021 0.000 1.323 47 H CB 0.977 30.729 29.762 -0.017 0.000 1.450 47 H HN 0.228 nan 8.280 nan 0.000 0.502 48 D N 5.194 125.257 120.400 -0.561 0.000 2.373 48 D HA 0.193 4.833 4.640 -0.000 0.000 0.227 48 D C -1.882 174.040 176.300 -0.629 0.000 1.091 48 D CA -2.617 51.116 54.000 -0.446 0.000 0.840 48 D CB 1.748 42.368 40.800 -0.301 0.000 1.060 48 D HN 0.439 nan 8.370 nan 0.000 0.502 49 P HA -0.040 nan 4.420 nan 0.000 0.222 49 P C 0.578 177.755 177.300 -0.204 0.000 1.147 49 P CA 0.802 63.826 63.100 -0.128 0.000 0.790 49 P CB 0.414 32.166 31.700 0.088 0.000 0.780 50 A N -0.661 121.849 122.820 -0.517 0.000 2.095 50 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 50 A C 1.801 179.172 177.584 -0.355 0.000 1.162 50 A CA 0.602 52.197 52.037 -0.737 0.000 0.753 50 A CB -0.185 18.057 19.000 -1.263 0.000 0.840 50 A HN 0.099 nan 8.150 nan 0.000 0.468 51 R N -1.220 119.106 120.500 -0.289 0.000 2.549 51 R HA 0.258 4.598 4.340 -0.000 0.000 0.344 51 R C 0.138 176.354 176.300 -0.140 0.000 0.979 51 R CA 0.491 56.481 56.100 -0.184 0.000 1.140 51 R CB 0.310 30.508 30.300 -0.169 0.000 1.377 51 R HN 0.218 nan 8.270 nan 0.000 0.541 52 S N 0.552 116.147 115.700 -0.175 0.000 3.521 52 S HA -0.226 4.244 4.470 -0.000 0.000 0.362 52 S C -0.058 174.508 174.600 -0.057 0.000 1.044 52 S CA 0.919 59.081 58.200 -0.062 0.000 1.091 52 S CB -1.003 62.216 63.200 0.033 0.000 0.908 52 S HN 0.651 nan 8.310 nan 0.000 0.473 53 A N 0.642 123.374 122.820 -0.146 0.000 2.527 53 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 53 A C -2.780 174.751 177.584 -0.090 0.000 1.117 53 A CA -1.790 50.203 52.037 -0.074 0.000 0.723 53 A CB 1.386 20.346 19.000 -0.067 0.000 1.313 53 A HN 0.151 nan 8.150 nan 0.000 0.411 54 P HA 0.479 nan 4.420 nan 0.000 0.276 54 P C -0.896 176.382 177.300 -0.037 0.000 1.252 54 P CA -0.196 62.896 63.100 -0.014 0.000 0.802 54 P CB 1.457 33.163 31.700 0.010 0.000 1.035 55 V N 0.306 120.204 119.914 -0.027 0.000 2.851 55 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 55 V C -0.731 175.358 176.094 -0.008 0.000 1.129 55 V CA -0.832 61.453 62.300 -0.026 0.000 0.932 55 V CB 2.069 33.863 31.823 -0.048 0.000 1.024 55 V HN 0.809 nan 8.190 nan 0.000 0.426 56 A N 4.315 127.134 122.820 -0.001 0.000 2.301 56 A HA 0.920 5.240 4.320 -0.000 0.000 0.312 56 A C 0.133 177.720 177.584 0.005 0.000 1.182 56 A CA 0.062 52.099 52.037 -0.000 0.000 0.826 56 A CB 1.266 20.263 19.000 -0.004 0.000 1.134 56 A HN 1.605 nan 8.150 nan 0.000 0.501 57 A N 2.022 124.841 122.820 -0.002 0.000 2.328 57 A HA 0.614 4.934 4.320 -0.000 0.000 0.284 57 A C -0.353 177.214 177.584 -0.028 0.000 1.160 57 A CA -0.275 51.763 52.037 0.001 0.000 0.818 57 A CB 0.285 19.286 19.000 0.002 0.000 1.087 57 A HN 1.086 nan 8.150 nan 0.000 0.504 58 V N 2.481 122.377 119.914 -0.029 0.000 2.789 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.311 58 V C -0.236 175.769 176.094 -0.148 0.000 1.073 58 V CA -0.653 61.555 62.300 -0.154 0.000 0.921 58 V CB 2.044 33.689 31.823 -0.296 0.000 1.009 58 V HN 0.969 nan 8.190 nan 0.000 0.426 59 E N 2.791 122.857 120.200 -0.224 0.000 2.114 59 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 59 E C -1.406 175.066 176.600 -0.214 0.000 0.896 59 E CA -0.342 55.991 56.400 -0.112 0.000 0.750 59 E CB 1.359 31.022 29.700 -0.061 0.000 1.121 59 E HN 0.485 nan 8.360 nan 0.000 0.413 60 F N 1.379 121.332 119.950 0.005 0.000 2.380 60 F HA 0.105 4.632 4.527 -0.000 0.000 0.325 60 F C 1.878 177.680 175.800 0.004 0.000 1.136 60 F CA -0.131 57.871 58.000 0.005 0.000 1.171 60 F CB 0.741 39.745 39.000 0.006 0.000 1.230 60 F HN 0.532 nan 8.300 nan 0.000 0.554 61 E N 0.584 120.892 120.200 0.181 0.000 2.065 61 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 61 E C 1.071 177.727 176.600 0.094 0.000 1.016 61 E CA 1.737 58.199 56.400 0.102 0.000 0.818 61 E CB -0.264 29.490 29.700 0.090 0.000 0.749 61 E HN 0.616 nan 8.360 nan 0.000 0.453 62 D N -0.662 119.805 120.400 0.113 0.000 2.396 62 D HA -0.011 4.629 4.640 -0.000 0.000 0.255 62 D C 1.155 177.497 176.300 0.071 0.000 1.224 62 D CA 0.793 54.836 54.000 0.072 0.000 0.894 62 D CB 0.100 40.928 40.800 0.047 0.000 0.939 62 D HN 0.357 nan 8.370 nan 0.000 0.506 63 G N 0.440 109.291 108.800 0.085 0.000 2.304 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 63 G C 0.032 174.987 174.900 0.092 0.000 1.014 63 G CA 0.118 45.261 45.100 0.072 0.000 0.619 63 G HN 0.466 nan 8.290 nan 0.000 0.525 64 D N 0.936 121.409 120.400 0.123 0.000 2.450 64 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 64 D C 0.691 177.124 176.300 0.220 0.000 1.162 64 D CA 0.445 54.526 54.000 0.135 0.000 0.879 64 D CB 0.952 41.799 40.800 0.078 0.000 1.163 64 D HN 0.364 nan 8.370 nan 0.000 0.472 65 R N 2.868 123.457 120.500 0.148 0.000 2.360 65 R HA 0.384 4.724 4.340 -0.000 0.000 0.318 65 R C -0.984 175.397 176.300 0.134 0.000 0.950 65 R CA -0.470 55.712 56.100 0.137 0.000 0.837 65 R CB 0.585 30.929 30.300 0.074 0.000 1.165 65 R HN 0.358 nan 8.270 nan 0.000 0.458 66 R N 3.505 124.115 120.500 0.183 0.000 2.740 66 R HA 0.463 4.803 4.340 -0.000 0.000 0.273 66 R C -0.777 175.599 176.300 0.128 0.000 0.998 66 R CA -0.967 55.218 56.100 0.142 0.000 0.900 66 R CB 1.837 32.225 30.300 0.147 0.000 1.223 66 R HN 0.355 nan 8.270 nan 0.000 0.466 67 L N 2.364 123.633 121.223 0.076 0.000 2.395 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 67 L C -0.147 176.759 176.870 0.060 0.000 1.133 67 L CA -0.270 54.600 54.840 0.051 0.000 0.812 67 L CB 0.774 42.845 42.059 0.020 0.000 1.125 67 L HN 0.455 nan 8.230 nan 0.000 0.452 68 I N 2.644 123.245 120.570 0.052 0.000 2.689 68 I HA 0.183 4.353 4.170 -0.000 0.000 0.299 68 I C -0.605 175.529 176.117 0.028 0.000 1.059 68 I CA -0.989 60.349 61.300 0.063 0.000 1.055 68 I CB 2.424 40.491 38.000 0.111 0.000 1.243 68 I HN 0.312 nan 8.210 nan 0.000 0.425 69 L N 6.660 127.895 121.223 0.020 0.000 2.678 69 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 69 L C 0.178 177.062 176.870 0.023 0.000 1.142 69 L CA 0.089 54.929 54.840 0.000 0.000 0.961 69 L CB -0.475 41.575 42.059 -0.013 0.000 1.291 69 L HN 0.582 nan 8.230 nan 0.000 0.476 70 A N 8.261 131.086 122.820 0.009 0.000 2.347 70 A HA 0.620 4.940 4.320 -0.000 0.000 0.287 70 A C -2.238 175.353 177.584 0.012 0.000 1.199 70 A CA -1.114 50.931 52.037 0.013 0.000 0.851 70 A CB -0.417 18.585 19.000 0.003 0.000 1.118 70 A HN 0.683 nan 8.150 nan 0.000 0.525 71 P HA 0.192 nan 4.420 nan 0.000 0.276 71 P C -0.016 177.291 177.300 0.010 0.000 1.261 71 P CA -0.594 62.517 63.100 0.018 0.000 0.800 71 P CB 0.557 32.272 31.700 0.026 0.000 1.066 72 E N 0.404 120.610 120.200 0.009 0.000 2.404 72 E HA 0.254 4.604 4.350 -0.000 0.000 0.261 72 E C 0.751 177.353 176.600 0.004 0.000 1.074 72 E CA 0.489 56.892 56.400 0.005 0.000 0.917 72 E CB -0.424 29.278 29.700 0.004 0.000 0.965 72 E HN 0.722 nan 8.360 nan 0.000 0.433 73 G N 2.087 110.888 108.800 0.001 0.000 2.157 73 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 73 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 73 G C -0.135 174.764 174.900 -0.002 0.000 0.979 73 G CA 0.125 45.225 45.100 -0.000 0.000 0.650 73 G HN 0.462 nan 8.290 nan 0.000 0.529 74 V N 0.861 120.774 119.914 -0.002 0.000 2.407 74 V HA 0.762 4.882 4.120 -0.000 0.000 0.278 74 V C 0.950 177.039 176.094 -0.009 0.000 1.037 74 V CA 0.315 62.611 62.300 -0.006 0.000 0.900 74 V CB 1.337 33.158 31.823 -0.004 0.000 0.983 74 V HN 0.776 nan 8.190 nan 0.000 0.459 75 G N 3.023 111.815 108.800 -0.013 0.000 2.600 75 G HA2 0.609 4.569 3.960 -0.000 0.000 0.303 75 G HA3 0.609 4.569 3.960 -0.000 0.000 0.303 75 G C -0.732 174.156 174.900 -0.020 0.000 1.253 75 G CA -0.782 44.309 45.100 -0.014 0.000 0.974 75 G HN 0.523 nan 8.290 nan 0.000 0.483 76 V N 0.687 120.589 119.914 -0.019 0.000 2.694 76 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 76 V C 1.719 177.797 176.094 -0.026 0.000 1.054 76 V CA 1.853 64.138 62.300 -0.024 0.000 1.161 76 V CB 0.412 32.224 31.823 -0.019 0.000 0.916 76 V HN 1.993 nan 8.190 nan 0.000 0.490 77 G N 3.587 112.367 108.800 -0.034 0.000 2.317 77 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.227 77 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.227 77 G C -0.064 174.812 174.900 -0.039 0.000 1.042 77 G CA 0.058 45.138 45.100 -0.034 0.000 0.623 77 G HN 0.732 nan 8.290 nan 0.000 0.509 78 D N 1.409 121.786 120.400 -0.039 0.000 2.506 78 D HA 0.428 5.068 4.640 -0.000 0.000 0.234 78 D C 0.462 176.728 176.300 -0.057 0.000 1.143 78 D CA 0.616 54.592 54.000 -0.039 0.000 0.871 78 D CB 0.707 41.487 40.800 -0.032 0.000 1.190 78 D HN 0.509 nan 8.370 nan 0.000 0.459 79 E N 1.818 121.989 120.200 -0.049 0.000 2.151 79 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 79 E C -1.027 175.542 176.600 -0.051 0.000 0.936 79 E CA -0.619 55.744 56.400 -0.062 0.000 0.777 79 E CB 0.634 30.308 29.700 -0.044 0.000 1.108 79 E HN 0.341 nan 8.360 nan 0.000 0.401 80 L N 3.320 124.498 121.223 -0.074 0.000 2.330 80 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 80 L C -0.185 176.688 176.870 0.006 0.000 1.013 80 L CA -0.855 53.966 54.840 -0.032 0.000 0.816 80 L CB 1.827 43.864 42.059 -0.035 0.000 1.287 80 L HN 0.527 nan 8.230 nan 0.000 0.435 81 Q N 1.492 121.319 119.800 0.045 0.000 2.397 81 Q HA 0.690 5.030 4.340 -0.000 0.000 0.275 81 Q C -1.524 174.527 176.000 0.084 0.000 1.090 81 Q CA -0.837 55.012 55.803 0.076 0.000 0.809 81 Q CB 3.462 32.225 28.738 0.042 0.000 1.362 81 Q HN 0.313 nan 8.270 nan 0.000 0.431 82 V N 0.883 120.858 119.914 0.101 0.000 2.525 82 V HA 0.924 5.044 4.120 -0.000 0.000 0.299 82 V C -0.037 176.067 176.094 0.017 0.000 1.034 82 V CA -0.326 62.002 62.300 0.048 0.000 0.863 82 V CB 1.456 33.313 31.823 0.057 0.000 0.999 82 V HN 0.965 nan 8.190 nan 0.000 0.423 83 G N 2.530 111.326 108.800 -0.007 0.000 2.339 83 G HA2 0.299 4.259 3.960 -0.000 0.000 0.302 83 G HA3 0.299 4.259 3.960 -0.000 0.000 0.302 83 G C -0.008 174.887 174.900 -0.008 0.000 1.425 83 G CA -0.015 45.080 45.100 -0.008 0.000 0.899 83 G HN 0.454 nan 8.290 nan 0.000 0.619 84 V N 0.115 120.026 119.914 -0.005 0.000 2.392 84 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 84 V C 1.622 177.718 176.094 0.005 0.000 1.059 84 V CA 2.332 64.632 62.300 0.000 0.000 1.051 84 V CB -0.276 31.549 31.823 0.002 0.000 0.658 84 V HN 0.679 nan 8.190 nan 0.000 0.455 85 D N 0.243 120.646 120.400 0.005 0.000 2.427 85 D HA 0.327 4.967 4.640 -0.000 0.000 0.224 85 D C 0.727 177.032 176.300 0.008 0.000 1.157 85 D CA 0.364 54.368 54.000 0.007 0.000 0.828 85 D CB 0.347 41.151 40.800 0.007 0.000 0.974 85 D HN 0.450 nan 8.370 nan 0.000 0.498 86 A N 0.985 123.810 122.820 0.008 0.000 2.462 86 A HA 0.057 4.377 4.320 -0.000 0.000 0.243 86 A C 0.774 178.362 177.584 0.008 0.000 1.076 86 A CA -0.159 51.884 52.037 0.011 0.000 0.773 86 A CB 0.708 19.714 19.000 0.010 0.000 1.010 86 A HN 0.143 nan 8.150 nan 0.000 0.493 87 E N 0.584 120.789 120.200 0.008 0.000 2.447 87 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 87 E C -0.582 176.021 176.600 0.005 0.000 1.196 87 E CA 0.137 56.540 56.400 0.005 0.000 0.995 87 E CB 0.218 29.920 29.700 0.004 0.000 0.974 87 E HN 0.549 nan 8.360 nan 0.000 0.465 88 I N 2.458 123.030 120.570 0.003 0.000 2.517 88 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 88 I C -0.347 175.773 176.117 0.004 0.000 1.149 88 I CA -0.204 61.098 61.300 0.005 0.000 1.189 88 I CB 0.368 38.370 38.000 0.003 0.000 1.641 88 I HN 0.292 nan 8.210 nan 0.000 0.560 89 A N 4.668 127.491 122.820 0.005 0.000 2.380 89 A HA 0.858 5.178 4.320 -0.000 0.000 0.315 89 A C -2.715 174.873 177.584 0.007 0.000 1.101 89 A CA -1.803 50.236 52.037 0.004 0.000 0.771 89 A CB 1.055 20.056 19.000 0.002 0.000 1.287 89 A HN 0.133 nan 8.150 nan 0.000 0.436 90 P HA 0.285 nan 4.420 nan 0.000 0.266 90 P C 1.073 178.380 177.300 0.012 0.000 1.193 90 P CA 2.084 65.191 63.100 0.011 0.000 0.770 90 P CB 0.621 32.326 31.700 0.009 0.000 0.836 91 G N 1.051 109.862 108.800 0.019 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 0.353 175.271 174.900 0.029 0.000 0.998 91 G CA -0.198 44.916 45.100 0.023 0.000 0.621 91 G HN 0.554 nan 8.290 nan 0.000 0.519 92 N N 0.675 119.387 118.700 0.020 0.000 2.493 92 N HA 0.643 5.383 4.740 -0.000 0.000 0.275 92 N C -0.279 175.230 175.510 -0.001 0.000 1.186 92 N CA 0.436 53.497 53.050 0.018 0.000 0.978 92 N CB 1.196 39.691 38.487 0.013 0.000 1.184 92 N HN 0.146 nan 8.380 nan 0.000 0.487 93 T N 1.746 116.287 114.554 -0.022 0.000 2.824 93 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 93 T C -0.749 173.891 174.700 -0.101 0.000 0.993 93 T CA -0.649 61.387 62.100 -0.107 0.000 0.967 93 T CB 0.244 68.974 68.868 -0.231 0.000 0.960 93 T HN 0.416 nan 8.240 nan 0.000 0.441 94 L N 0.847 122.009 121.223 -0.101 0.000 2.653 94 L HA 0.709 5.049 4.340 -0.000 0.000 0.257 94 L C -3.024 173.817 176.870 -0.048 0.000 0.969 94 L CA -2.729 52.073 54.840 -0.063 0.000 0.869 94 L CB 1.700 43.745 42.059 -0.023 0.000 1.439 94 L HN 0.269 nan 8.230 nan 0.000 0.414 95 P HA 0.022 nan 4.420 nan 0.000 0.264 95 P C 0.931 178.236 177.300 0.008 0.000 1.179 95 P CA 0.027 63.119 63.100 -0.013 0.000 0.763 95 P CB 1.002 32.699 31.700 -0.005 0.000 0.806 96 L N 1.936 123.156 121.223 -0.004 0.000 2.263 96 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 96 L C 2.514 179.375 176.870 -0.015 0.000 1.111 96 L CA 1.857 56.687 54.840 -0.017 0.000 0.773 96 L CB -0.802 41.219 42.059 -0.064 0.000 0.906 96 L HN 0.438 nan 8.230 nan 0.000 0.439 97 A N -0.424 122.404 122.820 0.014 0.000 1.897 97 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 97 A C 2.074 179.837 177.584 0.299 0.000 1.181 97 A CA 1.108 53.228 52.037 0.139 0.000 0.620 97 A CB -0.195 18.844 19.000 0.065 0.000 0.821 97 A HN 0.311 nan 8.150 nan 0.000 0.443 98 E N 0.039 120.322 120.200 0.138 0.000 2.482 98 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 98 E C 0.111 176.760 176.600 0.082 0.000 1.047 98 E CA 0.150 56.602 56.400 0.086 0.000 0.869 98 E CB -0.146 29.579 29.700 0.041 0.000 0.836 98 E HN 0.451 nan 8.360 nan 0.000 0.520 99 I N 3.797 124.451 120.570 0.140 0.000 2.365 99 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 99 I C -2.133 174.045 176.117 0.102 0.000 1.004 99 I CA -2.749 58.617 61.300 0.111 0.000 1.311 99 I CB 0.642 38.710 38.000 0.112 0.000 1.401 99 I HN -0.256 nan 8.210 nan 0.000 0.491 100 P HA 0.136 nan 4.420 nan 0.000 0.276 100 P C -0.466 176.839 177.300 0.007 0.000 1.235 100 P CA -0.341 62.729 63.100 -0.049 0.000 0.772 100 P CB 0.528 32.205 31.700 -0.039 0.000 0.871 101 E N 1.422 121.608 120.200 -0.024 0.000 2.437 101 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 101 E C 1.190 177.809 176.600 0.031 0.000 1.030 101 E CA 0.420 56.857 56.400 0.063 0.000 0.934 101 E CB -0.237 29.500 29.700 0.061 0.000 0.943 101 E HN 0.788 nan 8.360 nan 0.000 0.444 102 G N 1.117 109.941 108.800 0.040 0.000 2.175 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 102 G C 0.101 175.014 174.900 0.022 0.000 0.982 102 G CA 0.016 45.131 45.100 0.024 0.000 0.641 102 G HN 0.383 nan 8.290 nan 0.000 0.527 103 V N 1.797 121.729 119.914 0.030 0.000 2.439 103 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 103 V C -1.808 174.304 176.094 0.030 0.000 1.039 103 V CA -1.735 60.581 62.300 0.027 0.000 0.913 103 V CB 1.721 33.561 31.823 0.028 0.000 0.983 103 V HN 0.083 nan 8.190 nan 0.000 0.460 104 P HA 0.331 nan 4.420 nan 0.000 0.271 104 P C -0.884 176.435 177.300 0.031 0.000 1.220 104 P CA 0.143 63.258 63.100 0.025 0.000 0.768 104 P CB 0.844 32.556 31.700 0.020 0.000 0.848 105 V N 2.901 122.838 119.914 0.038 0.000 3.130 105 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 105 V C 0.092 176.222 176.094 0.059 0.000 1.158 105 V CA -0.501 61.828 62.300 0.048 0.000 1.029 105 V CB 2.198 34.053 31.823 0.053 0.000 1.057 105 V HN 0.853 nan 8.190 nan 0.000 0.436 106 C N 0.398 119.743 119.300 0.074 0.000 3.285 106 C HA 0.812 5.272 4.460 -0.000 0.000 0.320 106 C C 0.180 175.241 174.990 0.119 0.000 1.411 106 C CA -0.947 58.122 59.018 0.084 0.000 1.429 106 C CB 1.134 28.912 27.740 0.063 0.000 1.812 106 C HN 1.137 nan 8.230 nan 0.000 0.454 107 N N -0.104 118.658 118.700 0.102 0.000 2.667 107 N HA -0.148 4.592 4.740 -0.000 0.000 0.263 107 N C -0.585 175.031 175.510 0.176 0.000 1.038 107 N CA 0.736 53.835 53.050 0.083 0.000 0.749 107 N CB -0.873 37.651 38.487 0.062 0.000 0.892 107 N HN 0.817 nan 8.380 nan 0.000 0.546 108 V N 1.495 121.511 119.914 0.169 0.000 2.498 108 V HA 0.196 4.316 4.120 -0.000 0.000 0.279 108 V C 1.023 177.185 176.094 0.112 0.000 1.048 108 V CA -0.582 61.842 62.300 0.206 0.000 0.967 108 V CB 1.381 33.374 31.823 0.284 0.000 0.988 108 V HN 0.307 nan 8.190 nan 0.000 0.473 109 E N 2.138 122.405 120.200 0.111 0.000 2.383 109 E HA 0.130 4.480 4.350 -0.000 0.000 0.264 109 E C 0.782 177.389 176.600 0.012 0.000 1.050 109 E CA -0.060 56.342 56.400 0.003 0.000 0.896 109 E CB 1.093 30.829 29.700 0.060 0.000 0.982 109 E HN 0.663 nan 8.360 nan 0.000 0.424 110 S N 1.453 117.073 115.700 -0.133 0.000 2.388 110 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 110 S C 0.631 175.277 174.600 0.077 0.000 1.034 110 S CA 0.773 58.991 58.200 0.030 0.000 0.963 110 S CB 0.242 63.363 63.200 -0.131 0.000 0.827 110 S HN 0.540 nan 8.310 nan 0.000 0.481 111 S N 1.837 117.546 115.700 0.015 0.000 2.538 111 S HA 0.579 5.049 4.470 -0.000 0.000 0.288 111 S C -3.204 171.404 174.600 0.014 0.000 1.108 111 S CA -1.590 56.623 58.200 0.023 0.000 0.971 111 S CB 1.884 65.092 63.200 0.014 0.000 1.041 111 S HN 0.163 nan 8.310 nan 0.000 0.483 112 P HA 0.069 nan 4.420 nan 0.000 0.260 112 P C 1.134 178.440 177.300 0.011 0.000 1.147 112 P CA 2.012 65.122 63.100 0.017 0.000 0.758 112 P CB -0.267 31.439 31.700 0.010 0.000 0.744 113 G N 3.776 112.588 108.800 0.020 0.000 2.217 113 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 113 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 113 G C 0.561 175.461 174.900 0.001 0.000 0.990 113 G CA 0.445 45.553 45.100 0.013 0.000 0.627 113 G HN 0.592 nan 8.290 nan 0.000 0.522 114 D N 0.305 120.697 120.400 -0.013 0.000 2.378 114 D HA 0.361 5.001 4.640 -0.000 0.000 0.227 114 D C 1.921 178.181 176.300 -0.066 0.000 1.012 114 D CA 1.169 55.142 54.000 -0.046 0.000 0.905 114 D CB -0.661 40.095 40.800 -0.073 0.000 0.895 114 D HN 1.700 nan 8.370 nan 0.000 0.532 115 G N -0.960 107.820 108.800 -0.032 0.000 2.143 115 G HA2 0.065 4.025 3.960 -0.000 0.000 0.249 115 G HA3 0.065 4.025 3.960 -0.000 0.000 0.249 115 G C 0.709 175.421 174.900 -0.315 0.000 0.981 115 G CA 0.129 45.168 45.100 -0.103 0.000 0.665 115 G HN 1.403 nan 8.290 nan 0.000 0.528 116 G N -1.335 107.341 108.800 -0.208 0.000 3.322 116 G HA2 0.252 4.212 3.960 -0.000 0.000 0.686 116 G HA3 0.252 4.212 3.960 -0.000 0.000 0.686 116 G C 0.216 174.948 174.900 -0.280 0.000 1.015 116 G CA 0.551 45.496 45.100 -0.259 0.000 0.826 116 G HN 0.742 nan 8.290 nan 0.000 0.538 117 K N 1.190 121.367 120.400 -0.372 0.000 2.412 117 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 117 K C 1.005 177.379 176.600 -0.378 0.000 1.275 117 K CA 0.535 56.509 56.287 -0.521 0.000 0.910 117 K CB 0.324 32.251 32.500 -0.955 0.000 1.346 117 K HN 0.481 nan 8.250 nan 0.000 0.490 118 F N 1.766 121.712 119.950 -0.007 0.000 2.371 118 F HA 0.423 4.950 4.527 -0.000 0.000 0.329 118 F C 0.743 176.544 175.800 0.002 0.000 1.107 118 F CA -0.719 57.280 58.000 -0.001 0.000 1.137 118 F CB 0.697 39.700 39.000 0.006 0.000 1.214 118 F HN 0.120 nan 8.300 nan 0.000 0.536 119 A N 2.557 125.503 122.820 0.209 0.000 1.936 119 A HA -0.207 4.113 4.320 -0.000 0.000 0.254 119 A C 0.627 178.252 177.584 0.068 0.000 1.352 119 A CA 0.596 52.698 52.037 0.110 0.000 0.724 119 A CB -1.172 17.889 19.000 0.102 0.000 1.196 119 A HN 0.915 nan 8.150 nan 0.000 0.283 120 R N -0.209 120.315 120.500 0.040 0.000 2.539 120 R HA 0.444 4.784 4.340 -0.000 0.000 0.342 120 R C 0.734 177.030 176.300 -0.007 0.000 0.941 120 R CA 0.388 56.491 56.100 0.005 0.000 1.146 120 R CB 0.403 30.688 30.300 -0.024 0.000 1.541 120 R HN 1.263 nan 8.270 nan 0.000 0.525 121 A N 1.474 124.297 122.820 0.004 0.000 2.257 121 A HA 0.453 4.773 4.320 -0.000 0.000 0.289 121 A C 0.251 177.832 177.584 -0.004 0.000 1.095 121 A CA -0.255 51.779 52.037 -0.005 0.000 0.836 121 A CB 0.563 19.566 19.000 0.005 0.000 1.111 121 A HN 0.138 nan 8.150 nan 0.000 0.497 122 S N 0.038 115.731 115.700 -0.010 0.000 2.784 122 S HA 0.301 4.771 4.470 -0.000 0.000 0.322 122 S C 1.489 176.088 174.600 -0.002 0.000 1.234 122 S CA 1.268 59.462 58.200 -0.009 0.000 1.064 122 S CB -0.344 62.849 63.200 -0.012 0.000 0.787 122 S HN 2.210 nan 8.310 nan 0.000 0.506 123 G N 1.716 110.515 108.800 -0.001 0.000 2.200 123 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.268 123 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.268 123 G C 0.364 175.268 174.900 0.008 0.000 0.986 123 G CA 0.578 45.679 45.100 0.002 0.000 0.677 123 G HN 1.312 nan 8.290 nan 0.000 0.532 124 V N -2.083 117.838 119.914 0.012 0.000 3.369 124 V HA 0.929 5.049 4.120 -0.000 0.000 0.309 124 V C -0.070 176.037 176.094 0.023 0.000 1.069 124 V CA -0.306 62.004 62.300 0.017 0.000 1.042 124 V CB 1.770 33.606 31.823 0.022 0.000 1.192 124 V HN 1.513 nan 8.190 nan 0.000 0.447 125 N N -0.731 117.984 118.700 0.026 0.000 3.265 125 N HA 0.676 5.416 4.740 -0.000 0.000 0.235 125 N C -0.992 174.535 175.510 0.029 0.000 1.343 125 N CA -0.111 52.958 53.050 0.031 0.000 0.904 125 N CB 1.249 39.751 38.487 0.025 0.000 1.492 125 N HN 1.208 nan 8.380 nan 0.000 0.504 126 A N 0.049 122.891 122.820 0.036 0.000 2.269 126 A HA 0.767 5.087 4.320 -0.000 0.000 0.327 126 A C -0.797 176.800 177.584 0.021 0.000 1.112 126 A CA -0.345 51.707 52.037 0.025 0.000 0.865 126 A CB 1.196 20.219 19.000 0.038 0.000 1.227 126 A HN 0.703 nan 8.150 nan 0.000 0.498 127 Q N 0.283 120.090 119.800 0.012 0.000 2.320 127 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 127 Q C -1.634 174.377 176.000 0.018 0.000 1.023 127 Q CA -0.445 55.367 55.803 0.015 0.000 0.744 127 Q CB 1.224 29.967 28.738 0.009 0.000 1.246 127 Q HN 0.655 nan 8.270 nan 0.000 0.462 128 L N 5.531 126.773 121.223 0.032 0.000 2.418 128 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 128 L C -0.558 176.343 176.870 0.051 0.000 1.135 128 L CA 0.743 55.608 54.840 0.041 0.000 0.870 128 L CB 0.138 42.240 42.059 0.072 0.000 1.154 128 L HN 0.963 nan 8.230 nan 0.000 0.462 129 L N 2.524 123.771 121.223 0.040 0.000 2.416 129 L HA 0.266 4.606 4.340 -0.000 0.000 0.188 129 L C 0.571 177.482 176.870 0.070 0.000 1.145 129 L CA 0.126 54.992 54.840 0.042 0.000 0.826 129 L CB -0.318 41.752 42.059 0.019 0.000 1.064 129 L HN 0.503 nan 8.230 nan 0.000 0.490 130 T N -1.028 113.559 114.554 0.055 0.000 2.895 130 T HA 0.437 4.787 4.350 -0.000 0.000 0.283 130 T C -0.881 173.867 174.700 0.080 0.000 1.014 130 T CA -0.348 61.796 62.100 0.073 0.000 1.037 130 T CB 1.952 70.840 68.868 0.033 0.000 1.006 130 T HN 0.043 nan 8.240 nan 0.000 0.468 131 H N 0.515 119.586 119.070 0.002 0.000 2.850 131 H HA 0.782 5.338 4.556 -0.000 0.000 0.297 131 H C -0.204 175.125 175.328 0.003 0.000 1.508 131 H CA -0.204 55.846 56.048 0.003 0.000 1.513 131 H CB 1.309 31.072 29.762 0.003 0.000 1.803 131 H HN 0.646 nan 8.280 nan 0.000 0.830 132 D N -1.592 118.865 120.400 0.096 0.000 3.036 132 D HA 0.008 4.648 4.640 -0.000 0.000 0.295 132 D C -0.040 176.283 176.300 0.038 0.000 1.180 132 D CA -0.469 53.562 54.000 0.052 0.000 0.726 132 D CB 0.663 41.471 40.800 0.015 0.000 1.270 132 D HN 0.570 nan 8.370 nan 0.000 0.445 133 R N 0.024 120.541 120.500 0.028 0.000 2.246 133 R HA 0.214 4.554 4.340 -0.000 0.000 0.199 133 R C 1.277 177.580 176.300 0.007 0.000 0.984 133 R CA 0.493 56.606 56.100 0.022 0.000 1.015 133 R CB 0.314 30.627 30.300 0.021 0.000 0.930 133 R HN 0.281 nan 8.270 nan 0.000 0.475 134 N N -0.389 118.312 118.700 0.000 0.000 2.564 134 N HA 0.027 4.767 4.740 -0.000 0.000 0.202 134 N C -0.142 175.358 175.510 -0.016 0.000 1.052 134 N CA 0.370 53.416 53.050 -0.005 0.000 0.872 134 N CB 1.017 39.503 38.487 -0.001 0.000 1.303 134 N HN -0.087 nan 8.380 nan 0.000 0.440 135 V N 0.824 120.725 119.914 -0.023 0.000 2.656 135 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 135 V C -1.473 174.580 176.094 -0.068 0.000 1.051 135 V CA -0.773 61.506 62.300 -0.035 0.000 0.893 135 V CB 1.600 33.410 31.823 -0.022 0.000 0.999 135 V HN 0.187 nan 8.190 nan 0.000 0.426 136 A N 6.230 128.996 122.820 -0.089 0.000 2.267 136 A HA 0.738 5.058 4.320 -0.000 0.000 0.315 136 A C -0.734 176.800 177.584 -0.083 0.000 1.297 136 A CA -0.455 51.494 52.037 -0.146 0.000 0.865 136 A CB 1.081 19.970 19.000 -0.186 0.000 1.165 136 A HN 0.953 nan 8.150 nan 0.000 0.513 137 V N 3.830 123.706 119.914 -0.063 0.000 2.385 137 V HA 0.330 4.450 4.120 -0.000 0.000 0.269 137 V C -0.054 176.020 176.094 -0.033 0.000 1.043 137 V CA -0.181 62.095 62.300 -0.039 0.000 0.906 137 V CB 1.015 32.825 31.823 -0.023 0.000 0.995 137 V HN 0.589 nan 8.190 nan 0.000 0.467 138 V N 5.179 125.069 119.914 -0.041 0.000 2.540 138 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 138 V C 0.032 176.094 176.094 -0.054 0.000 1.035 138 V CA -1.036 61.242 62.300 -0.036 0.000 0.873 138 V CB 1.954 33.760 31.823 -0.030 0.000 0.992 138 V HN 0.827 nan 8.190 nan 0.000 0.428 139 K N 5.164 125.542 120.400 -0.037 0.000 2.264 139 K HA 0.537 4.857 4.320 -0.000 0.000 0.277 139 K C -0.646 175.925 176.600 -0.049 0.000 1.067 139 K CA -0.455 55.805 56.287 -0.044 0.000 0.900 139 K CB 0.496 32.981 32.500 -0.025 0.000 1.124 139 K HN 0.593 nan 8.250 nan 0.000 0.469 140 L N 5.930 127.102 121.223 -0.084 0.000 2.466 140 L HA 0.215 4.555 4.340 -0.000 0.000 0.257 140 L C -1.007 175.838 176.870 -0.043 0.000 1.189 140 L CA -1.812 52.978 54.840 -0.082 0.000 0.813 140 L CB 0.399 42.356 42.059 -0.170 0.000 1.118 140 L HN 0.576 nan 8.230 nan 0.000 0.471 141 P HA -0.179 nan 4.420 nan 0.000 0.222 141 P C 1.149 178.445 177.300 -0.007 0.000 1.142 141 P CA 1.359 64.457 63.100 -0.003 0.000 0.788 141 P CB 0.076 31.784 31.700 0.013 0.000 0.767 142 S N -1.895 113.794 115.700 -0.019 0.000 2.562 142 S HA 0.256 4.726 4.470 -0.000 0.000 0.221 142 S C 1.693 176.282 174.600 -0.020 0.000 0.975 142 S CA 0.668 58.859 58.200 -0.015 0.000 0.918 142 S CB -0.972 62.216 63.200 -0.020 0.000 0.772 142 S HN 0.315 nan 8.310 nan 0.000 0.531 143 G N 0.941 109.725 108.800 -0.027 0.000 2.176 143 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 143 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 143 G C -0.177 174.702 174.900 -0.035 0.000 0.986 143 G CA 0.120 45.205 45.100 -0.025 0.000 0.643 143 G HN 0.774 nan 8.290 nan 0.000 0.522 144 E N 0.841 121.010 120.200 -0.052 0.000 2.366 144 E HA 0.486 4.836 4.350 -0.000 0.000 0.266 144 E C 0.610 177.165 176.600 -0.074 0.000 1.051 144 E CA -0.714 55.648 56.400 -0.063 0.000 0.884 144 E CB 0.217 29.868 29.700 -0.082 0.000 1.006 144 E HN 0.126 nan 8.360 nan 0.000 0.417 145 M N 4.005 123.568 119.600 -0.062 0.000 2.094 145 M HA 0.209 4.689 4.480 -0.000 0.000 0.348 145 M C -0.482 175.772 176.300 -0.076 0.000 1.267 145 M CA -0.438 54.826 55.300 -0.059 0.000 1.125 145 M CB 0.198 32.776 32.600 -0.038 0.000 1.527 145 M HN 0.272 nan 8.290 nan 0.000 0.447 146 K N 3.708 124.047 120.400 -0.102 0.000 2.263 146 K HA 0.359 4.678 4.320 -0.000 0.000 0.272 146 K C -0.550 176.004 176.600 -0.077 0.000 1.033 146 K CA -0.219 55.995 56.287 -0.121 0.000 0.884 146 K CB 0.827 33.190 32.500 -0.229 0.000 1.107 146 K HN 0.457 nan 8.250 nan 0.000 0.460 147 R N 4.409 124.878 120.500 -0.053 0.000 2.267 147 R HA 0.353 4.693 4.340 -0.000 0.000 0.319 147 R C -0.434 175.856 176.300 -0.018 0.000 1.067 147 R CA -0.223 55.857 56.100 -0.033 0.000 0.936 147 R CB 0.348 30.635 30.300 -0.023 0.000 1.006 147 R HN 0.446 nan 8.270 nan 0.000 0.452 148 L N 1.231 122.444 121.223 -0.016 0.000 2.354 148 L HA 0.296 4.636 4.340 -0.000 0.000 0.264 148 L C -0.100 176.765 176.870 -0.009 0.000 1.008 148 L CA -1.128 53.717 54.840 0.007 0.000 0.819 148 L CB 2.085 44.164 42.059 0.032 0.000 1.339 148 L HN 0.527 nan 8.230 nan 0.000 0.420 149 D N 3.868 124.272 120.400 0.006 0.000 2.434 149 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 149 D C -1.565 174.722 176.300 -0.020 0.000 1.185 149 D CA -1.137 52.860 54.000 -0.005 0.000 0.886 149 D CB 1.583 42.387 40.800 0.008 0.000 1.148 149 D HN 0.278 nan 8.370 nan 0.000 0.483 150 P HA -0.177 nan 4.420 nan 0.000 0.226 150 P C 0.964 178.243 177.300 -0.035 0.000 1.146 150 P CA 0.778 63.834 63.100 -0.074 0.000 0.773 150 P CB 0.477 32.124 31.700 -0.088 0.000 0.772 151 Q N -0.614 119.177 119.800 -0.015 0.000 2.435 151 Q HA 0.031 4.370 4.340 -0.000 0.000 0.207 151 Q C 0.380 176.381 176.000 0.001 0.000 0.956 151 Q CA 0.153 55.953 55.803 -0.004 0.000 0.917 151 Q CB -1.116 27.622 28.738 -0.000 0.000 0.997 151 Q HN 0.168 nan 8.270 nan 0.000 0.497 152 C N 2.451 121.756 119.300 0.009 0.000 2.638 152 C HA 0.155 4.615 4.460 -0.000 0.000 0.410 152 C C 0.534 175.536 174.990 0.021 0.000 1.404 152 C CA -0.408 58.626 59.018 0.028 0.000 1.651 152 C CB -0.773 26.999 27.740 0.053 0.000 2.495 152 C HN 0.371 nan 8.230 nan 0.000 0.606 153 R N 2.333 122.843 120.500 0.017 0.000 2.615 153 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 153 R C -0.001 176.284 176.300 -0.025 0.000 1.081 153 R CA -0.098 55.974 56.100 -0.047 0.000 1.154 153 R CB 0.661 30.885 30.300 -0.127 0.000 1.063 153 R HN 0.843 nan 8.270 nan 0.000 0.519 154 A N 0.645 123.399 122.820 -0.110 0.000 2.599 154 A HA 0.518 4.838 4.320 -0.000 0.000 0.290 154 A C -1.145 176.396 177.584 -0.071 0.000 1.101 154 A CA -0.703 51.329 52.037 -0.008 0.000 0.674 154 A CB 2.061 21.094 19.000 0.055 0.000 1.277 154 A HN 0.528 nan 8.150 nan 0.000 0.419 155 T N 1.543 116.125 114.554 0.046 0.000 2.779 155 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 155 T C 0.060 174.786 174.700 0.044 0.000 0.987 155 T CA -0.070 62.055 62.100 0.043 0.000 0.966 155 T CB 0.437 69.376 68.868 0.118 0.000 0.933 155 T HN 0.445 nan 8.240 nan 0.000 0.442 156 I N 3.213 123.799 120.570 0.026 0.000 2.618 156 I HA 0.439 4.609 4.170 -0.000 0.000 0.284 156 I C 1.218 177.352 176.117 0.028 0.000 1.146 156 I CA 0.763 62.079 61.300 0.026 0.000 1.425 156 I CB -0.043 37.968 38.000 0.018 0.000 1.383 156 I HN 0.945 nan 8.210 nan 0.000 0.562 157 G N 4.376 113.192 108.800 0.028 0.000 2.525 157 G HA2 0.031 3.991 3.960 -0.000 0.000 0.685 157 G HA3 0.031 3.991 3.960 -0.000 0.000 0.685 157 G C -0.835 174.081 174.900 0.027 0.000 1.290 157 G CA -0.534 44.580 45.100 0.024 0.000 0.915 157 G HN 0.878 nan 8.290 nan 0.000 0.548 158 V N -1.751 118.176 119.914 0.021 0.000 2.713 158 V HA 0.834 4.954 4.120 -0.000 0.000 0.307 158 V C 1.104 177.209 176.094 0.019 0.000 1.052 158 V CA -0.798 61.515 62.300 0.021 0.000 0.967 158 V CB 1.466 33.297 31.823 0.015 0.000 1.019 158 V HN 1.429 nan 8.190 nan 0.000 0.459 159 V N 3.464 123.390 119.914 0.019 0.000 2.763 159 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 159 V C 1.500 177.597 176.094 0.006 0.000 1.059 159 V CA 0.956 63.264 62.300 0.013 0.000 1.138 159 V CB 0.412 32.241 31.823 0.009 0.000 0.940 159 V HN 1.302 nan 8.190 nan 0.000 0.489 160 G N 2.237 111.038 108.800 0.002 0.000 2.684 160 G HA2 0.449 4.409 3.960 -0.000 0.000 0.255 160 G HA3 0.449 4.409 3.960 -0.000 0.000 0.255 160 G C 1.062 175.959 174.900 -0.004 0.000 1.219 160 G CA 0.181 45.281 45.100 -0.001 0.000 0.901 160 G HN 1.899 nan 8.290 nan 0.000 0.548 161 G N -1.653 107.145 108.800 -0.003 0.000 2.179 161 G HA2 0.080 4.040 3.960 -0.000 0.000 0.260 161 G HA3 0.080 4.040 3.960 -0.000 0.000 0.260 161 G C 1.004 175.899 174.900 -0.008 0.000 0.977 161 G CA 0.648 45.745 45.100 -0.005 0.000 0.641 161 G HN 1.847 nan 8.290 nan 0.000 0.533 162 G N -0.851 107.945 108.800 -0.006 0.000 2.583 162 G HA2 0.426 4.386 3.960 -0.000 0.000 0.230 162 G HA3 0.426 4.386 3.960 -0.000 0.000 0.230 162 G C 1.649 176.541 174.900 -0.013 0.000 1.249 162 G CA 1.664 46.760 45.100 -0.007 0.000 0.857 162 G HN 2.011 nan 8.290 nan 0.000 0.569 163 G N 0.585 109.375 108.800 -0.015 0.000 2.162 163 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 163 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 163 G C 1.361 176.240 174.900 -0.036 0.000 0.976 163 G CA 1.092 46.178 45.100 -0.022 0.000 0.655 163 G HN 0.954 nan 8.290 nan 0.000 0.533 164 R N -0.050 120.427 120.500 -0.038 0.000 2.091 164 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 164 R C 2.385 178.630 176.300 -0.091 0.000 1.136 164 R CA 2.216 58.280 56.100 -0.060 0.000 0.959 164 R CB -0.598 29.674 30.300 -0.047 0.000 0.856 164 R HN 0.355 nan 8.270 nan 0.000 0.437 165 T N 1.231 115.747 114.554 -0.063 0.000 3.007 165 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 165 T C 0.735 175.396 174.700 -0.065 0.000 1.107 165 T CA 1.273 63.336 62.100 -0.063 0.000 1.118 165 T CB -0.205 68.652 68.868 -0.019 0.000 0.889 165 T HN 0.384 nan 8.240 nan 0.000 0.506 166 D N 1.011 121.377 120.400 -0.057 0.000 2.219 166 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 166 D C 1.011 177.276 176.300 -0.058 0.000 0.970 166 D CA 0.911 54.884 54.000 -0.045 0.000 0.851 166 D CB 0.070 40.850 40.800 -0.034 0.000 0.943 166 D HN 0.363 nan 8.370 nan 0.000 0.488 167 K N 1.904 122.247 120.400 -0.095 0.000 2.211 167 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 167 K C -2.449 174.055 176.600 -0.160 0.000 1.024 167 K CA -1.650 54.572 56.287 -0.108 0.000 0.887 167 K CB 1.554 33.983 32.500 -0.118 0.000 1.084 167 K HN -0.132 nan 8.250 nan 0.000 0.463 168 P HA 0.028 nan 4.420 nan 0.000 0.275 168 P C 0.137 177.394 177.300 -0.072 0.000 1.228 168 P CA -0.146 62.925 63.100 -0.050 0.000 0.786 168 P CB 0.491 32.203 31.700 0.020 0.000 0.927 169 F N 1.306 121.260 119.950 0.007 0.000 2.269 169 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 169 F C 2.209 178.018 175.800 0.015 0.000 1.082 169 F CA 1.264 59.266 58.000 0.003 0.000 1.360 169 F CB -0.398 38.595 39.000 -0.012 0.000 1.041 169 F HN 0.105 nan 8.300 nan 0.000 0.512 170 V N -1.925 118.102 119.914 0.188 0.000 0.481 170 V HA -0.416 3.704 4.120 -0.000 0.000 0.092 170 V C 0.222 176.389 176.094 0.123 0.000 2.400 170 V CA 2.206 64.578 62.300 0.120 0.000 3.646 170 V CB -1.499 30.372 31.823 0.081 0.000 0.927 170 V HN 0.470 nan 8.190 nan 0.000 0.973 171 K N -0.164 120.321 120.400 0.143 0.000 2.469 171 K HA 0.910 5.230 4.320 -0.000 0.000 0.254 171 K C 0.704 177.371 176.600 0.112 0.000 0.939 171 K CA -0.173 56.183 56.287 0.114 0.000 0.812 171 K CB 2.522 35.076 32.500 0.091 0.000 1.301 171 K HN 0.462 nan 8.250 nan 0.000 0.433 172 A N 2.482 125.369 122.820 0.112 0.000 1.915 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 172 A C 2.097 179.724 177.584 0.072 0.000 1.198 172 A CA 2.548 54.679 52.037 0.156 0.000 0.647 172 A CB -1.715 17.419 19.000 0.223 0.000 0.825 172 A HN 1.025 nan 8.150 nan 0.000 0.456 173 G N -0.201 108.630 108.800 0.052 0.000 2.505 173 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 173 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 173 G C 1.405 176.320 174.900 0.025 0.000 1.145 173 G CA 1.418 46.508 45.100 -0.017 0.000 0.761 173 G HN 0.579 nan 8.290 nan 0.000 0.571 174 N N 0.363 119.140 118.700 0.128 0.000 2.142 174 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 174 N C 2.130 177.695 175.510 0.091 0.000 1.023 174 N CA 0.725 53.918 53.050 0.239 0.000 0.852 174 N CB -0.264 38.416 38.487 0.322 0.000 0.998 174 N HN 0.126 nan 8.380 nan 0.000 0.424 175 K N 0.751 120.984 120.400 -0.279 0.000 2.009 175 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 175 K C 1.874 177.972 176.600 -0.836 0.000 1.049 175 K CA 1.147 56.887 56.287 -0.913 0.000 0.929 175 K CB -0.753 31.032 32.500 -1.191 0.000 0.714 175 K HN 0.362 nan 8.250 nan 0.000 0.440 176 H N 0.582 119.124 119.070 -0.880 0.000 2.268 176 H HA -0.218 4.338 4.556 -0.000 0.000 0.288 176 H C 2.111 177.196 175.328 -0.405 0.000 1.088 176 H CA 2.642 58.305 56.048 -0.643 0.000 1.182 176 H CB -0.244 29.250 29.762 -0.446 0.000 1.348 176 H HN 0.354 nan 8.280 nan 0.000 0.499 177 H N 0.209 119.291 119.070 0.020 0.000 2.353 177 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 177 H C 2.441 177.726 175.328 -0.071 0.000 1.103 177 H CA 1.648 57.706 56.048 0.017 0.000 1.293 177 H CB -0.398 29.423 29.762 0.099 0.000 1.372 177 H HN 0.453 nan 8.280 nan 0.000 0.501 178 K N 0.210 120.623 120.400 0.021 0.000 2.002 178 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 178 K C 2.227 178.772 176.600 -0.092 0.000 1.048 178 K CA 1.332 57.627 56.287 0.015 0.000 0.930 178 K CB -0.032 32.513 32.500 0.075 0.000 0.714 178 K HN -0.007 nan 8.250 nan 0.000 0.438 179 M N 1.586 121.021 119.600 -0.274 0.000 2.144 179 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 179 M C 1.840 178.049 176.300 -0.153 0.000 1.067 179 M CA 1.615 56.758 55.300 -0.262 0.000 1.095 179 M CB -0.160 32.174 32.600 -0.442 0.000 1.365 179 M HN 0.035 nan 8.290 nan 0.000 0.406 180 K N -0.781 119.506 120.400 -0.187 0.000 2.504 180 K HA 0.042 4.362 4.320 -0.000 0.000 0.195 180 K C 0.837 177.418 176.600 -0.031 0.000 1.036 180 K CA 0.998 57.211 56.287 -0.124 0.000 0.984 180 K CB 0.025 32.427 32.500 -0.163 0.000 0.788 180 K HN 0.336 nan 8.250 nan 0.000 0.488 181 A N 0.822 123.649 122.820 0.010 0.000 2.500 181 A HA 0.220 4.540 4.320 -0.000 0.000 0.267 181 A C -0.207 177.465 177.584 0.145 0.000 1.290 181 A CA -0.413 51.679 52.037 0.092 0.000 0.928 181 A CB 0.215 19.289 19.000 0.124 0.000 1.066 181 A HN 0.012 nan 8.150 nan 0.000 0.516 182 R N -1.395 119.152 120.500 0.077 0.000 2.867 182 R HA 0.465 4.805 4.340 -0.000 0.000 0.268 182 R C 0.008 176.352 176.300 0.074 0.000 1.014 182 R CA -0.337 55.825 56.100 0.104 0.000 0.946 182 R CB 1.247 31.581 30.300 0.057 0.000 1.208 182 R HN 0.145 nan 8.270 nan 0.000 0.477 183 G N 0.940 109.799 108.800 0.099 0.000 2.985 183 G HA2 0.329 4.289 3.960 -0.000 0.000 0.282 183 G HA3 0.329 4.289 3.960 -0.000 0.000 0.282 183 G C -0.640 174.318 174.900 0.097 0.000 0.791 183 G CA 0.280 45.432 45.100 0.087 0.000 1.934 183 G HN 0.310 nan 8.290 nan 0.000 0.563 184 T N 0.157 114.753 114.554 0.071 0.000 2.932 184 T HA 0.356 4.706 4.350 -0.000 0.000 0.318 184 T C -0.750 173.980 174.700 0.050 0.000 1.265 184 T CA -0.845 61.311 62.100 0.094 0.000 1.036 184 T CB 2.331 71.255 68.868 0.093 0.000 1.209 184 T HN 0.382 nan 8.240 nan 0.000 0.484 185 K N 1.586 122.022 120.400 0.059 0.000 2.227 185 K HA 0.586 4.906 4.320 -0.000 0.000 0.280 185 K C -1.653 175.014 176.600 0.113 0.000 1.041 185 K CA -0.521 55.745 56.287 -0.036 0.000 0.905 185 K CB 0.659 33.096 32.500 -0.106 0.000 1.068 185 K HN 0.657 nan 8.250 nan 0.000 0.470 186 W N 6.752 127.989 121.300 -0.105 0.000 3.296 186 W HA 0.434 5.094 4.660 -0.000 0.000 0.314 186 W C -2.272 174.199 176.519 -0.080 0.000 1.238 186 W CA -1.416 55.879 57.345 -0.084 0.000 1.193 186 W CB 1.069 30.466 29.460 -0.104 0.000 1.383 186 W HN 0.645 nan 8.180 nan 0.000 0.545 187 P HA 0.295 nan 4.420 nan 0.000 0.302 187 P C -1.178 175.714 177.300 -0.679 0.000 1.301 187 P CA -0.055 62.071 63.100 -1.624 0.000 0.745 187 P CB 0.734 31.528 31.700 -1.510 0.000 1.331 188 N N -0.798 117.592 118.700 -0.517 0.000 2.399 188 N HA 0.299 5.038 4.740 -0.000 0.000 0.280 188 N C -0.835 174.566 175.510 -0.182 0.000 1.008 188 N CA -0.426 52.490 53.050 -0.224 0.000 0.894 188 N CB 1.993 40.423 38.487 -0.095 0.000 1.273 188 N HN 0.071 nan 8.380 nan 0.000 0.486 189 V N 2.643 122.471 119.914 -0.144 0.000 2.465 189 V HA 0.314 4.434 4.120 -0.000 0.000 0.279 189 V C 0.810 176.840 176.094 -0.106 0.000 1.045 189 V CA -0.692 61.538 62.300 -0.117 0.000 0.938 189 V CB 0.866 32.628 31.823 -0.101 0.000 0.986 189 V HN 0.460 nan 8.190 nan 0.000 0.467 190 R N 2.959 123.408 120.500 -0.086 0.000 2.491 190 R HA 0.287 4.627 4.340 -0.000 0.000 0.283 190 R C 1.607 177.830 176.300 -0.128 0.000 1.072 190 R CA 0.498 56.551 56.100 -0.079 0.000 1.048 190 R CB 0.439 30.721 30.300 -0.029 0.000 0.983 190 R HN 0.934 nan 8.270 nan 0.000 0.450 191 G N 1.467 110.126 108.800 -0.234 0.000 2.529 191 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 191 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 191 G C 1.100 175.976 174.900 -0.040 0.000 1.177 191 G CA 0.732 45.547 45.100 -0.474 0.000 0.773 191 G HN 0.423 nan 8.290 nan 0.000 0.573 192 V N 1.237 121.205 119.914 0.091 0.000 3.330 192 V HA 0.078 4.198 4.120 -0.000 0.000 0.273 192 V C 2.714 178.833 176.094 0.042 0.000 1.179 192 V CA 1.456 63.809 62.300 0.089 0.000 1.174 192 V CB -0.274 31.575 31.823 0.045 0.000 0.794 192 V HN 0.525 nan 8.190 nan 0.000 0.527 193 A N -1.429 121.398 122.820 0.011 0.000 2.303 193 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 193 A C 1.172 178.758 177.584 0.003 0.000 1.205 193 A CA 0.073 52.111 52.037 0.001 0.000 0.875 193 A CB 0.018 19.006 19.000 -0.020 0.000 0.910 193 A HN 0.457 nan 8.150 nan 0.000 0.501 194 M N -0.345 119.261 119.600 0.011 0.000 2.310 194 M HA 0.292 4.772 4.480 -0.000 0.000 0.241 194 M C -0.264 176.062 176.300 0.044 0.000 1.162 194 M CA -0.661 54.652 55.300 0.022 0.000 0.958 194 M CB 0.103 32.717 32.600 0.023 0.000 1.348 194 M HN 0.067 nan 8.290 nan 0.000 0.541 195 N N -0.252 118.475 118.700 0.045 0.000 2.476 195 N HA 0.355 5.095 4.740 -0.000 0.000 0.275 195 N C 0.486 176.031 175.510 0.057 0.000 1.190 195 N CA -0.034 53.042 53.050 0.042 0.000 0.977 195 N CB 1.355 39.859 38.487 0.029 0.000 1.200 195 N HN 0.718 nan 8.380 nan 0.000 0.515 196 A N 0.810 123.656 122.820 0.044 0.000 1.873 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 196 A C 2.116 179.720 177.584 0.034 0.000 1.193 196 A CA 1.947 54.009 52.037 0.041 0.000 0.629 196 A CB -1.030 17.985 19.000 0.025 0.000 0.826 196 A HN 0.482 nan 8.150 nan 0.000 0.447 197 V N 0.581 120.510 119.914 0.025 0.000 2.439 197 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 197 V C 1.649 177.756 176.094 0.022 0.000 1.074 197 V CA 2.910 65.220 62.300 0.017 0.000 1.076 197 V CB -0.625 31.207 31.823 0.014 0.000 0.664 197 V HN 0.616 nan 8.190 nan 0.000 0.461 198 D N -2.121 118.306 120.400 0.044 0.000 2.305 198 D HA 0.126 4.766 4.640 -0.000 0.000 0.206 198 D C 0.492 176.865 176.300 0.122 0.000 0.974 198 D CA 0.639 54.678 54.000 0.065 0.000 0.871 198 D CB 0.248 41.085 40.800 0.062 0.000 0.947 198 D HN 0.709 nan 8.370 nan 0.000 0.516 199 H N -1.111 117.951 119.070 -0.013 0.000 3.129 199 H HA 0.140 4.696 4.556 -0.000 0.000 0.342 199 H C -2.117 173.200 175.328 -0.017 0.000 1.092 199 H CA -1.012 55.016 56.048 -0.033 0.000 1.310 199 H CB 2.180 31.930 29.762 -0.021 0.000 1.932 199 H HN -0.328 nan 8.280 nan 0.000 0.507 200 P HA -0.178 nan 4.420 nan 0.000 0.221 200 P C 0.894 178.256 177.300 0.104 0.000 1.141 200 P CA 1.439 64.395 63.100 -0.239 0.000 0.794 200 P CB 0.100 31.570 31.700 -0.382 0.000 0.764 201 F N -0.478 119.524 119.950 0.086 0.000 2.776 201 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 201 F C 1.938 177.795 175.800 0.093 0.000 1.116 201 F CA -0.572 57.531 58.000 0.170 0.000 1.375 201 F CB 0.157 39.348 39.000 0.319 0.000 1.109 201 F HN -0.072 nan 8.300 nan 0.000 0.585 202 G N 0.379 109.356 108.800 0.295 0.000 2.684 202 G HA2 0.407 4.367 3.960 -0.000 0.000 0.255 202 G HA3 0.407 4.367 3.960 -0.000 0.000 0.255 202 G C 0.223 175.166 174.900 0.072 0.000 1.219 202 G CA 0.402 45.592 45.100 0.151 0.000 0.901 202 G HN 0.462 nan 8.290 nan 0.000 0.548 203 G N -2.069 106.761 108.800 0.050 0.000 2.795 203 G HA2 0.567 4.527 3.960 -0.000 0.000 0.664 203 G HA3 0.567 4.527 3.960 -0.000 0.000 0.664 203 G C 0.453 175.368 174.900 0.025 0.000 1.381 203 G CA 0.338 45.457 45.100 0.031 0.000 0.853 203 G HN 2.927 nan 8.290 nan 0.000 0.545 204 G N -1.979 106.845 108.800 0.041 0.000 2.570 204 G HA2 0.491 4.451 3.960 -0.000 0.000 0.686 204 G HA3 0.491 4.451 3.960 -0.000 0.000 0.686 204 G C 1.135 176.083 174.900 0.081 0.000 1.257 204 G CA 0.761 45.911 45.100 0.084 0.000 0.846 204 G HN 2.363 nan 8.290 nan 0.000 0.627 205 G N -0.354 108.497 108.800 0.086 0.000 2.623 205 G HA2 0.425 4.385 3.960 -0.000 0.000 0.214 205 G HA3 0.425 4.385 3.960 -0.000 0.000 0.214 205 G C 0.781 175.709 174.900 0.046 0.000 1.138 205 G CA 1.393 46.523 45.100 0.050 0.000 0.794 205 G HN 1.150 nan 8.290 nan 0.000 0.535 206 R N -0.782 119.764 120.500 0.076 0.000 2.855 206 R HA 0.527 4.867 4.340 -0.000 0.000 0.266 206 R C -1.295 175.098 176.300 0.156 0.000 1.034 206 R CA -0.864 55.273 56.100 0.062 0.000 0.944 206 R CB 0.975 31.265 30.300 -0.017 0.000 1.219 206 R HN -0.025 nan 8.270 nan 0.000 0.474 207 Q N 1.411 121.277 119.800 0.110 0.000 2.337 207 Q HA 0.246 4.586 4.340 -0.000 0.000 0.255 207 Q C -1.160 174.952 176.000 0.187 0.000 0.997 207 Q CA -0.179 55.700 55.803 0.126 0.000 0.925 207 Q CB 0.806 29.578 28.738 0.056 0.000 1.212 207 Q HN 0.777 nan 8.270 nan 0.000 0.436 208 H N -0.007 119.029 119.070 -0.056 0.000 3.094 208 H HA 0.413 4.969 4.556 -0.000 0.000 0.335 208 H C -3.027 172.196 175.328 -0.175 0.000 1.254 208 H CA -2.104 53.879 56.048 -0.108 0.000 1.240 208 H CB 0.844 30.553 29.762 -0.087 0.000 1.936 208 H HN 0.295 nan 8.280 nan 0.000 0.536 209 P HA 0.049 nan 4.420 nan 0.000 0.272 209 P C 0.740 177.722 177.300 -0.530 0.000 1.223 209 P CA 0.362 63.013 63.100 -0.750 0.000 0.784 209 P CB 1.481 32.378 31.700 -1.338 0.000 0.923 210 G N 2.922 111.517 108.800 -0.342 0.000 2.434 210 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 210 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 210 G C 0.627 175.464 174.900 -0.104 0.000 1.202 210 G CA 0.651 45.628 45.100 -0.204 0.000 0.788 210 G HN 0.487 nan 8.290 nan 0.000 0.539 211 K N 0.139 120.519 120.400 -0.033 0.000 2.502 211 K HA 0.401 4.720 4.320 -0.000 0.000 0.256 211 K C -2.482 174.114 176.600 -0.007 0.000 1.053 211 K CA -1.747 54.545 56.287 0.008 0.000 1.002 211 K CB 0.708 33.244 32.500 0.059 0.000 1.384 211 K HN -0.020 nan 8.250 nan 0.000 0.537 212 P HA 0.109 nan 4.420 nan 0.000 0.274 212 P C -0.660 176.700 177.300 0.100 0.000 1.231 212 P CA -0.127 62.990 63.100 0.028 0.000 0.790 212 P CB 0.803 32.523 31.700 0.033 0.000 0.951 213 K N 0.031 120.496 120.400 0.108 0.000 2.366 213 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 213 K C 0.580 177.296 176.600 0.193 0.000 1.044 213 K CA 0.569 57.018 56.287 0.269 0.000 0.973 213 K CB -0.047 32.588 32.500 0.226 0.000 0.767 213 K HN 0.341 nan 8.250 nan 0.000 0.475 214 S N 1.725 117.491 115.700 0.111 0.000 2.430 214 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 214 S C -0.244 174.393 174.600 0.062 0.000 1.186 214 S CA -0.449 57.797 58.200 0.076 0.000 1.060 214 S CB 0.230 63.461 63.200 0.052 0.000 0.966 214 S HN 0.109 nan 8.310 nan 0.000 0.501 215 I N 3.110 123.708 120.570 0.048 0.000 2.498 215 I HA 0.399 4.569 4.170 -0.000 0.000 0.301 215 I C 0.393 176.518 176.117 0.013 0.000 0.984 215 I CA -0.255 61.059 61.300 0.024 0.000 1.204 215 I CB 1.781 39.781 38.000 0.000 0.000 1.362 215 I HN 0.539 nan 8.210 nan 0.000 0.471 216 S N 5.763 121.467 115.700 0.006 0.000 2.562 216 S HA 0.147 4.617 4.470 -0.000 0.000 0.281 216 S C 1.400 175.998 174.600 -0.002 0.000 1.333 216 S CA -0.151 58.050 58.200 0.003 0.000 1.052 216 S CB 0.539 63.739 63.200 0.000 0.000 0.884 216 S HN 0.695 nan 8.310 nan 0.000 0.506 217 R N 2.690 123.190 120.500 -0.001 0.000 2.139 217 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 217 R C 0.984 177.279 176.300 -0.007 0.000 1.145 217 R CA 1.347 57.445 56.100 -0.003 0.000 0.976 217 R CB -0.848 29.452 30.300 -0.000 0.000 0.866 217 R HN 0.700 nan 8.270 nan 0.000 0.449 218 N N 0.436 119.131 118.700 -0.007 0.000 2.461 218 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 218 N C 0.157 175.658 175.510 -0.015 0.000 1.134 218 N CA 0.300 53.344 53.050 -0.010 0.000 0.878 218 N CB 0.095 38.577 38.487 -0.008 0.000 0.972 218 N HN 0.089 nan 8.380 nan 0.000 0.456 219 A N 2.819 125.628 122.820 -0.018 0.000 2.498 219 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 219 A C -1.841 175.723 177.584 -0.033 0.000 1.068 219 A CA -0.723 51.298 52.037 -0.027 0.000 0.766 219 A CB -0.108 18.872 19.000 -0.033 0.000 1.003 219 A HN 0.047 nan 8.150 nan 0.000 0.497 220 P HA 0.281 nan 4.420 nan 0.000 0.276 220 P C -2.817 174.453 177.300 -0.050 0.000 1.244 220 P CA -1.602 61.474 63.100 -0.039 0.000 0.801 220 P CB 0.260 31.938 31.700 -0.037 0.000 1.006 221 P HA 0.066 nan 4.420 nan 0.000 0.268 221 P C 0.779 178.039 177.300 -0.066 0.000 1.204 221 P CA 0.868 63.934 63.100 -0.057 0.000 0.768 221 P CB 0.270 31.939 31.700 -0.050 0.000 0.842 222 G N 3.349 112.099 108.800 -0.084 0.000 2.428 222 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.199 222 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.199 222 G C 1.054 175.871 174.900 -0.137 0.000 1.005 222 G CA 0.155 45.198 45.100 -0.095 0.000 0.671 222 G HN 0.611 nan 8.290 nan 0.000 0.485 223 R N 0.784 121.207 120.500 -0.129 0.000 2.435 223 R HA 0.284 4.624 4.340 -0.000 0.000 0.221 223 R C 0.821 177.024 176.300 -0.163 0.000 0.885 223 R CA 0.334 56.340 56.100 -0.157 0.000 1.018 223 R CB 0.140 30.378 30.300 -0.103 0.000 1.259 223 R HN 0.139 nan 8.270 nan 0.000 0.597 224 K N 2.495 122.823 120.400 -0.120 0.000 2.228 224 K HA 0.117 4.437 4.320 -0.000 0.000 0.284 224 K C -0.761 175.767 176.600 -0.121 0.000 1.088 224 K CA -0.113 56.116 56.287 -0.097 0.000 0.941 224 K CB 0.369 32.832 32.500 -0.061 0.000 1.158 224 K HN 0.117 nan 8.250 nan 0.000 0.438 225 V N 0.001 119.813 119.914 -0.169 0.000 3.232 225 V HA 0.855 4.975 4.120 -0.000 0.000 0.303 225 V C 0.256 176.242 176.094 -0.180 0.000 1.311 225 V CA -0.041 62.139 62.300 -0.200 0.000 1.061 225 V CB 1.012 32.618 31.823 -0.362 0.000 1.085 225 V HN 0.862 nan 8.190 nan 0.000 0.447 226 G N 1.154 109.890 108.800 -0.105 0.000 2.509 226 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.256 226 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.256 226 G C -0.713 174.247 174.900 0.099 0.000 1.152 226 G CA 0.399 45.563 45.100 0.107 0.000 0.951 226 G HN 1.213 nan 8.290 nan 0.000 0.559 227 D N 1.746 122.219 120.400 0.121 0.000 2.411 227 D HA 0.462 5.102 4.640 -0.000 0.000 0.225 227 D C 0.707 177.039 176.300 0.053 0.000 1.156 227 D CA -0.024 54.025 54.000 0.080 0.000 0.874 227 D CB 0.446 41.296 40.800 0.083 0.000 1.034 227 D HN 0.502 nan 8.370 nan 0.000 0.502 228 I N 1.444 122.034 120.570 0.034 0.000 2.533 228 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 228 I C 1.248 177.377 176.117 0.020 0.000 1.109 228 I CA -0.289 61.022 61.300 0.019 0.000 1.412 228 I CB 0.584 38.590 38.000 0.010 0.000 1.396 228 I HN 0.429 nan 8.210 nan 0.000 0.543 229 A N 4.585 127.415 122.820 0.017 0.000 2.624 229 A HA -0.206 4.114 4.320 -0.000 0.000 0.302 229 A C 0.871 178.466 177.584 0.019 0.000 1.504 229 A CA 0.843 52.889 52.037 0.015 0.000 0.804 229 A CB -2.119 16.887 19.000 0.010 0.000 1.020 229 A HN 0.916 nan 8.150 nan 0.000 0.444 230 S N -0.992 114.723 115.700 0.025 0.000 2.546 230 S HA 0.298 4.768 4.470 -0.000 0.000 0.290 230 S C 0.808 175.421 174.600 0.021 0.000 1.290 230 S CA 0.291 58.506 58.200 0.026 0.000 1.069 230 S CB 0.959 64.179 63.200 0.033 0.000 0.846 230 S HN 0.524 nan 8.310 nan 0.000 0.495 231 K N 2.105 122.515 120.400 0.018 0.000 2.418 231 K HA 0.074 4.394 4.320 -0.000 0.000 0.195 231 K C 0.750 177.359 176.600 0.015 0.000 1.035 231 K CA 0.454 56.750 56.287 0.015 0.000 1.003 231 K CB -0.106 32.401 32.500 0.012 0.000 0.793 231 K HN 0.889 nan 8.250 nan 0.000 0.494 232 R N -1.243 119.268 120.500 0.018 0.000 2.829 232 R HA 0.206 4.546 4.340 -0.000 0.000 0.284 232 R C -1.330 174.983 176.300 0.022 0.000 1.006 232 R CA -0.898 55.213 56.100 0.018 0.000 0.844 232 R CB 0.565 30.874 30.300 0.015 0.000 1.309 232 R HN -0.016 nan 8.270 nan 0.000 0.494 233 T N -2.542 112.025 114.554 0.022 0.000 2.787 233 T HA 0.793 5.143 4.350 -0.000 0.000 0.297 233 T C 0.584 175.297 174.700 0.021 0.000 1.221 233 T CA -0.190 61.925 62.100 0.025 0.000 1.006 233 T CB 1.294 70.179 68.868 0.029 0.000 1.328 233 T HN 1.806 nan 8.240 nan 0.000 0.509 234 G N 1.003 109.817 108.800 0.023 0.000 2.593 234 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.237 234 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.237 234 G C 0.164 175.075 174.900 0.018 0.000 1.312 234 G CA 0.273 45.384 45.100 0.019 0.000 0.896 234 G HN 0.992 nan 8.290 nan 0.000 0.574 235 R N -0.103 120.407 120.500 0.016 0.000 2.492 235 R HA 0.344 4.684 4.340 -0.000 0.000 0.219 235 R C 1.595 177.902 176.300 0.012 0.000 0.886 235 R CA 0.255 56.364 56.100 0.014 0.000 1.003 235 R CB 0.273 30.582 30.300 0.014 0.000 1.345 235 R HN 1.029 nan 8.270 nan 0.000 0.631 236 G N 1.256 110.063 108.800 0.011 0.000 2.474 236 G HA2 0.337 4.297 3.960 -0.000 0.000 0.233 236 G HA3 0.337 4.297 3.960 -0.000 0.000 0.233 236 G C 0.516 175.421 174.900 0.009 0.000 1.278 236 G CA 0.648 45.753 45.100 0.009 0.000 0.861 236 G HN 0.414 nan 8.290 nan 0.000 0.567 237 G N 0.000 108.805 108.800 0.008 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