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 1n2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKALYTA TATATGGRDG RAVSSDGVLD VKLSTPREMG GQGGAATNPE DATA SEQUENCE QLFAAGYSAC FIGAMKFVAG QRKQTLPADA SITGKVGIGQ IPGGFGLEVE DATA SEQUENCE LHINLPGMER EAAEALVAAA HQVCPYSNAT RGNIDVRLNV SV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 Q N 2.517 122.298 119.800 -0.031 0.000 2.310 2 Q HA 0.834 5.173 4.340 -0.000 0.000 0.270 2 Q C -1.478 174.498 176.000 -0.039 0.000 1.025 2 Q CA -0.080 55.702 55.803 -0.035 0.000 0.772 2 Q CB 2.117 30.829 28.738 -0.043 0.000 1.253 2 Q HN 0.810 nan 8.270 nan 0.000 0.450 3 T N 4.390 118.923 114.554 -0.034 0.000 2.943 3 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 3 T C -0.050 174.628 174.700 -0.038 0.000 1.015 3 T CA -0.499 61.580 62.100 -0.035 0.000 1.042 3 T CB 0.499 69.350 68.868 -0.028 0.000 1.055 3 T HN 0.634 nan 8.240 nan 0.000 0.500 4 I N -1.595 118.951 120.570 -0.040 0.000 3.174 4 I HA 0.710 4.880 4.170 -0.000 0.000 0.313 4 I C -1.189 174.908 176.117 -0.033 0.000 1.155 4 I CA -1.381 59.895 61.300 -0.039 0.000 0.977 4 I CB 2.000 39.970 38.000 -0.049 0.000 1.248 4 I HN 0.098 nan 8.210 nan 0.000 0.453 5 K N 2.929 123.312 120.400 -0.029 0.000 2.404 5 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 5 K C -0.510 176.076 176.600 -0.024 0.000 1.026 5 K CA -0.493 55.780 56.287 -0.024 0.000 0.951 5 K CB 1.623 34.113 32.500 -0.017 0.000 1.203 5 K HN 0.840 nan 8.250 nan 0.000 0.446 6 A N 4.048 126.851 122.820 -0.029 0.000 2.546 6 A HA 0.052 4.372 4.320 -0.000 0.000 0.243 6 A C 1.204 178.785 177.584 -0.005 0.000 1.063 6 A CA 0.121 52.142 52.037 -0.027 0.000 0.757 6 A CB -0.016 18.952 19.000 -0.052 0.000 0.991 6 A HN 0.807 nan 8.150 nan 0.000 0.503 7 L N 1.336 122.574 121.223 0.024 0.000 2.307 7 L HA 0.150 4.490 4.340 -0.000 0.000 0.211 7 L C 0.410 177.355 176.870 0.125 0.000 1.099 7 L CA 0.790 55.663 54.840 0.055 0.000 0.816 7 L CB -0.174 41.916 42.059 0.051 0.000 0.952 7 L HN 0.817 nan 8.230 nan 0.000 0.455 8 Y N -0.895 119.395 120.300 -0.017 0.000 2.519 8 Y HA 0.408 4.958 4.550 -0.000 0.000 0.336 8 Y C -1.243 174.652 175.900 -0.008 0.000 1.089 8 Y CA -0.875 57.219 58.100 -0.009 0.000 1.025 8 Y CB 1.876 40.334 38.460 -0.004 0.000 1.318 8 Y HN -0.308 nan 8.280 nan 0.000 0.452 9 T N 4.628 118.554 114.554 -1.047 0.000 2.881 9 T HA 0.812 5.162 4.350 -0.000 0.000 0.290 9 T C -0.961 173.142 174.700 -0.994 0.000 1.000 9 T CA -0.442 61.210 62.100 -0.746 0.000 0.978 9 T CB 1.348 70.007 68.868 -0.348 0.000 0.997 9 T HN 0.828 nan 8.240 nan 0.000 0.443 10 A N 2.472 124.989 122.820 -0.506 0.000 2.312 10 A HA 0.853 5.173 4.320 -0.000 0.000 0.328 10 A C -0.005 177.528 177.584 -0.085 0.000 1.158 10 A CA -0.608 51.322 52.037 -0.178 0.000 0.821 10 A CB 0.823 19.897 19.000 0.124 0.000 1.170 10 A HN 0.713 nan 8.150 nan 0.000 0.490 11 T N 0.691 115.226 114.554 -0.031 0.000 2.876 11 T HA 0.754 5.104 4.350 -0.000 0.000 0.289 11 T C -0.538 174.170 174.700 0.013 0.000 1.014 11 T CA 0.133 62.222 62.100 -0.017 0.000 0.986 11 T CB 1.692 70.544 68.868 -0.027 0.000 1.021 11 T HN 1.538 nan 8.240 nan 0.000 0.458 12 A N 1.885 124.713 122.820 0.013 0.000 2.517 12 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 12 A C -0.546 177.046 177.584 0.013 0.000 1.050 12 A CA -0.813 51.237 52.037 0.021 0.000 0.694 12 A CB 1.496 20.515 19.000 0.033 0.000 1.277 12 A HN 0.642 nan 8.150 nan 0.000 0.400 13 T N 1.776 116.336 114.554 0.011 0.000 2.779 13 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 13 T C 0.067 174.772 174.700 0.007 0.000 0.987 13 T CA 0.198 62.302 62.100 0.007 0.000 0.966 13 T CB 1.398 70.269 68.868 0.005 0.000 0.933 13 T HN 1.331 nan 8.240 nan 0.000 0.442 14 A N 2.962 125.785 122.820 0.005 0.000 2.324 14 A HA 0.862 5.182 4.320 -0.000 0.000 0.330 14 A C 0.249 177.833 177.584 0.001 0.000 1.165 14 A CA -0.824 51.215 52.037 0.003 0.000 0.813 14 A CB 0.750 19.752 19.000 0.002 0.000 1.197 14 A HN 0.829 nan 8.150 nan 0.000 0.484 15 T N -1.256 113.298 114.554 -0.000 0.000 2.921 15 T HA 0.635 4.985 4.350 -0.000 0.000 0.297 15 T C 0.645 175.343 174.700 -0.003 0.000 1.013 15 T CA 0.219 62.318 62.100 -0.001 0.000 0.990 15 T CB 1.184 70.052 68.868 -0.000 0.000 1.023 15 T HN 2.458 nan 8.240 nan 0.000 0.447 16 G N 1.462 110.259 108.800 -0.005 0.000 2.317 16 G HA2 0.274 4.234 3.960 -0.000 0.000 0.227 16 G HA3 0.274 4.234 3.960 -0.000 0.000 0.227 16 G C 1.139 176.033 174.900 -0.011 0.000 1.042 16 G CA 0.704 45.800 45.100 -0.007 0.000 0.623 16 G HN 2.603 nan 8.290 nan 0.000 0.509 17 G N -0.468 108.325 108.800 -0.012 0.000 2.466 17 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 17 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 17 G C 0.522 175.408 174.900 -0.024 0.000 1.237 17 G CA 0.656 45.744 45.100 -0.020 0.000 0.954 17 G HN 0.984 nan 8.290 nan 0.000 0.580 18 R N 0.789 121.268 120.500 -0.035 0.000 2.193 18 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 18 R C 0.016 176.300 176.300 -0.027 0.000 1.110 18 R CA 1.392 57.469 56.100 -0.038 0.000 0.988 18 R CB -0.042 30.221 30.300 -0.062 0.000 0.871 18 R HN 0.427 nan 8.270 nan 0.000 0.458 19 D N 0.009 120.395 120.400 -0.023 0.000 2.464 19 D HA 0.326 4.966 4.640 -0.000 0.000 0.243 19 D C 0.026 176.319 176.300 -0.011 0.000 1.104 19 D CA 0.124 54.115 54.000 -0.016 0.000 0.883 19 D CB 1.686 42.477 40.800 -0.015 0.000 1.050 19 D HN 0.297 nan 8.370 nan 0.000 0.524 20 G N 1.566 110.361 108.800 -0.008 0.000 2.593 20 G HA2 0.267 4.227 3.960 -0.000 0.000 0.103 20 G HA3 0.267 4.227 3.960 -0.000 0.000 0.103 20 G C -1.207 173.691 174.900 -0.002 0.000 1.103 20 G CA -0.653 44.444 45.100 -0.005 0.000 1.109 20 G HN 0.377 nan 8.290 nan 0.000 0.516 21 R N -0.666 119.833 120.500 -0.001 0.000 2.710 21 R HA 0.713 5.053 4.340 -0.000 0.000 0.270 21 R C -1.738 174.565 176.300 0.005 0.000 1.021 21 R CA -0.055 56.046 56.100 0.003 0.000 0.889 21 R CB 1.883 32.185 30.300 0.003 0.000 1.243 21 R HN 1.464 nan 8.270 nan 0.000 0.464 22 A N 1.988 124.813 122.820 0.009 0.000 2.455 22 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 22 A C -1.761 175.832 177.584 0.015 0.000 1.040 22 A CA -0.597 51.447 52.037 0.012 0.000 0.697 22 A CB 2.185 21.194 19.000 0.016 0.000 1.265 22 A HN 0.449 nan 8.150 nan 0.000 0.407 23 V N 2.811 122.734 119.914 0.016 0.000 2.668 23 V HA 0.650 4.770 4.120 -0.000 0.000 0.304 23 V C 0.226 176.333 176.094 0.022 0.000 1.071 23 V CA 0.101 62.411 62.300 0.018 0.000 0.894 23 V CB 2.099 33.930 31.823 0.014 0.000 1.008 23 V HN 1.574 nan 8.190 nan 0.000 0.425 24 S N 4.227 119.944 115.700 0.028 0.000 2.589 24 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 24 S C 1.562 176.179 174.600 0.028 0.000 1.342 24 S CA 0.217 58.438 58.200 0.035 0.000 1.005 24 S CB 1.283 64.512 63.200 0.049 0.000 0.909 24 S HN 1.627 nan 8.310 nan 0.000 0.555 25 S N 0.543 116.260 115.700 0.027 0.000 2.400 25 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 25 S C 1.009 175.624 174.600 0.025 0.000 1.025 25 S CA 1.200 59.412 58.200 0.020 0.000 0.993 25 S CB -0.966 62.241 63.200 0.013 0.000 0.808 25 S HN 0.924 nan 8.310 nan 0.000 0.478 26 D N 0.157 120.579 120.400 0.036 0.000 2.340 26 D HA 0.305 4.945 4.640 -0.000 0.000 0.220 26 D C 1.453 177.769 176.300 0.028 0.000 1.039 26 D CA 0.520 54.541 54.000 0.035 0.000 0.866 26 D CB -0.735 40.094 40.800 0.047 0.000 0.913 26 D HN 0.561 nan 8.370 nan 0.000 0.523 27 G N -0.094 108.722 108.800 0.026 0.000 2.189 27 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 27 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 27 G C 1.178 176.091 174.900 0.022 0.000 0.975 27 G CA 0.515 45.628 45.100 0.021 0.000 0.644 27 G HN 0.349 nan 8.290 nan 0.000 0.537 28 V N -0.277 119.653 119.914 0.027 0.000 2.343 28 V HA 0.070 4.190 4.120 -0.000 0.000 0.247 28 V C 1.479 177.587 176.094 0.024 0.000 1.051 28 V CA 1.913 64.228 62.300 0.025 0.000 1.036 28 V CB -0.191 31.650 31.823 0.030 0.000 0.654 28 V HN 0.464 nan 8.190 nan 0.000 0.451 29 L N 1.428 122.668 121.223 0.029 0.000 2.262 29 L HA 0.528 4.867 4.340 -0.000 0.000 0.288 29 L C -0.844 176.040 176.870 0.024 0.000 1.035 29 L CA 0.195 55.052 54.840 0.028 0.000 0.820 29 L CB 0.916 42.997 42.059 0.036 0.000 1.204 29 L HN 0.056 nan 8.230 nan 0.000 0.424 30 D N 4.732 125.143 120.400 0.019 0.000 2.358 30 D HA 0.395 5.034 4.640 -0.000 0.000 0.253 30 D C -1.326 174.982 176.300 0.013 0.000 1.288 30 D CA -0.038 53.971 54.000 0.015 0.000 0.950 30 D CB 1.438 42.245 40.800 0.013 0.000 1.197 30 D HN 0.318 nan 8.370 nan 0.000 0.550 31 V N 0.517 120.439 119.914 0.013 0.000 2.914 31 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 31 V C -0.162 175.937 176.094 0.009 0.000 1.084 31 V CA -1.051 61.256 62.300 0.011 0.000 0.963 31 V CB 2.185 34.017 31.823 0.014 0.000 1.025 31 V HN 0.273 nan 8.190 nan 0.000 0.432 32 K N 2.600 123.004 120.400 0.006 0.000 2.118 32 K HA 0.621 4.941 4.320 -0.000 0.000 0.264 32 K C -1.360 175.242 176.600 0.003 0.000 1.000 32 K CA -0.723 55.567 56.287 0.004 0.000 0.929 32 K CB 1.169 33.671 32.500 0.002 0.000 1.021 32 K HN 0.668 nan 8.250 nan 0.000 0.463 33 L N 1.772 122.995 121.223 -0.000 0.000 2.354 33 L HA 0.468 4.807 4.340 -0.000 0.000 0.269 33 L C -0.619 176.247 176.870 -0.007 0.000 1.005 33 L CA -0.597 54.241 54.840 -0.003 0.000 0.819 33 L CB 1.682 43.738 42.059 -0.005 0.000 1.311 33 L HN 0.696 nan 8.230 nan 0.000 0.423 34 S N 0.140 115.835 115.700 -0.009 0.000 2.540 34 S HA 0.492 4.962 4.470 -0.000 0.000 0.275 34 S C -0.449 174.140 174.600 -0.017 0.000 1.123 34 S CA -0.497 57.696 58.200 -0.012 0.000 0.907 34 S CB 2.174 65.369 63.200 -0.008 0.000 1.081 34 S HN 0.560 nan 8.310 nan 0.000 0.476 35 T N 4.865 119.405 114.554 -0.022 0.000 2.761 35 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 35 T C -2.441 172.245 174.700 -0.023 0.000 0.934 35 T CA -0.962 61.119 62.100 -0.031 0.000 1.091 35 T CB 0.566 69.409 68.868 -0.040 0.000 0.896 35 T HN 0.242 nan 8.240 nan 0.000 0.515 36 P HA 0.176 nan 4.420 nan 0.000 0.268 36 P C 0.835 178.128 177.300 -0.011 0.000 1.208 36 P CA -0.373 62.719 63.100 -0.013 0.000 0.777 36 P CB 0.694 32.387 31.700 -0.011 0.000 0.875 37 R N 1.345 121.842 120.500 -0.005 0.000 2.105 37 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 37 R C 1.521 177.822 176.300 0.001 0.000 1.135 37 R CA 1.521 57.619 56.100 -0.002 0.000 0.967 37 R CB -0.457 29.843 30.300 0.000 0.000 0.861 37 R HN 0.538 nan 8.270 nan 0.000 0.442 38 E N 0.062 120.264 120.200 0.002 0.000 2.393 38 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 38 E C 1.020 177.627 176.600 0.010 0.000 1.025 38 E CA 1.010 57.415 56.400 0.009 0.000 0.856 38 E CB 0.098 29.804 29.700 0.010 0.000 0.771 38 E HN 0.336 nan 8.360 nan 0.000 0.526 39 M N -1.478 118.121 119.600 -0.002 0.000 2.596 39 M HA 0.292 4.772 4.480 -0.000 0.000 0.364 39 M C 0.721 177.017 176.300 -0.007 0.000 1.158 39 M CA 0.353 55.647 55.300 -0.010 0.000 0.940 39 M CB 1.115 33.685 32.600 -0.049 0.000 1.388 39 M HN 0.204 nan 8.290 nan 0.000 0.522 40 G N 0.828 109.630 108.800 0.003 0.000 2.162 40 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 40 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 40 G C 0.337 175.235 174.900 -0.004 0.000 0.976 40 G CA -0.006 45.097 45.100 0.005 0.000 0.655 40 G HN 0.638 nan 8.290 nan 0.000 0.533 41 G N -2.136 106.658 108.800 -0.010 0.000 2.562 41 G HA2 0.638 4.598 3.960 -0.000 0.000 0.275 41 G HA3 0.638 4.598 3.960 -0.000 0.000 0.275 41 G C 0.866 175.761 174.900 -0.007 0.000 1.196 41 G CA 0.993 46.085 45.100 -0.013 0.000 0.908 41 G HN 1.299 nan 8.290 nan 0.000 0.524 42 Q N -1.162 118.633 119.800 -0.007 0.000 2.291 42 Q HA 0.425 4.765 4.340 -0.000 0.000 0.205 42 Q C 1.394 177.391 176.000 -0.004 0.000 0.970 42 Q CA 1.761 57.561 55.803 -0.005 0.000 0.876 42 Q CB -0.458 28.277 28.738 -0.005 0.000 0.935 42 Q HN 2.587 nan 8.270 nan 0.000 0.455 43 G N -2.958 105.838 108.800 -0.006 0.000 2.375 43 G HA2 0.484 4.444 3.960 -0.000 0.000 0.663 43 G HA3 0.484 4.444 3.960 -0.000 0.000 0.663 43 G C 0.146 175.043 174.900 -0.005 0.000 1.391 43 G CA -0.190 44.908 45.100 -0.005 0.000 0.949 43 G HN 1.100 nan 8.290 nan 0.000 0.646 44 G N -1.268 107.530 108.800 -0.004 0.000 2.580 44 G HA2 0.819 4.779 3.960 -0.000 0.000 0.278 44 G HA3 0.819 4.779 3.960 -0.000 0.000 0.278 44 G C 0.899 175.798 174.900 -0.003 0.000 1.212 44 G CA 1.173 46.271 45.100 -0.004 0.000 0.939 44 G HN 2.432 nan 8.290 nan 0.000 0.513 45 A N -2.165 120.653 122.820 -0.002 0.000 2.417 45 A HA 0.534 4.854 4.320 -0.000 0.000 0.220 45 A C 0.497 178.081 177.584 -0.000 0.000 2.888 45 A CA 1.068 53.104 52.037 -0.001 0.000 1.565 45 A CB -0.999 18.000 19.000 -0.001 0.000 0.163 45 A HN 2.258 nan 8.150 nan 0.000 0.546 46 A N -0.714 122.106 122.820 -0.001 0.000 2.485 46 A HA 0.864 5.184 4.320 -0.000 0.000 0.292 46 A C 0.156 177.742 177.584 0.002 0.000 1.147 46 A CA 0.375 52.412 52.037 0.001 0.000 0.750 46 A CB 0.643 19.643 19.000 -0.000 0.000 1.331 46 A HN 0.936 nan 8.150 nan 0.000 0.419 47 T N -0.473 114.084 114.554 0.005 0.000 2.793 47 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 47 T C 0.009 174.712 174.700 0.006 0.000 1.038 47 T CA 0.376 62.481 62.100 0.008 0.000 0.948 47 T CB -0.019 68.857 68.868 0.014 0.000 1.231 47 T HN 1.118 nan 8.240 nan 0.000 0.538 48 N N -1.123 117.584 118.700 0.012 0.000 2.927 48 N HA 0.424 5.164 4.740 -0.000 0.000 0.248 48 N C -2.712 172.810 175.510 0.020 0.000 1.443 48 N CA -1.292 51.761 53.050 0.005 0.000 0.870 48 N CB 0.838 39.322 38.487 -0.005 0.000 1.444 48 N HN 0.092 nan 8.380 nan 0.000 0.519 49 P HA -0.133 nan 4.420 nan 0.000 0.216 49 P C 0.444 177.786 177.300 0.070 0.000 1.153 49 P CA 1.519 64.632 63.100 0.023 0.000 0.858 49 P CB 0.184 31.870 31.700 -0.024 0.000 0.789 50 E N -0.965 119.270 120.200 0.058 0.000 2.150 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 50 E C 2.142 178.825 176.600 0.140 0.000 0.985 50 E CA 0.981 57.450 56.400 0.115 0.000 0.814 50 E CB -0.626 29.118 29.700 0.072 0.000 0.752 50 E HN 0.349 nan 8.360 nan 0.000 0.466 51 Q N -0.165 119.687 119.800 0.085 0.000 2.049 51 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 51 Q C 2.063 178.108 176.000 0.075 0.000 0.971 51 Q CA 0.856 56.697 55.803 0.065 0.000 0.833 51 Q CB -0.005 28.756 28.738 0.037 0.000 0.896 51 Q HN 0.263 nan 8.270 nan 0.000 0.434 52 L N -0.460 120.815 121.223 0.088 0.000 2.042 52 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 52 L C 2.240 179.186 176.870 0.127 0.000 1.076 52 L CA 1.058 55.951 54.840 0.089 0.000 0.749 52 L CB -0.449 41.664 42.059 0.090 0.000 0.893 52 L HN 0.254 nan 8.230 nan 0.000 0.432 53 F N 0.619 120.573 119.950 0.006 0.000 2.146 53 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 53 F C 2.424 178.238 175.800 0.022 0.000 1.096 53 F CA 0.915 58.919 58.000 0.007 0.000 1.275 53 F CB -0.388 38.643 39.000 0.052 0.000 1.008 53 F HN -0.006 nan 8.300 nan 0.000 0.480 54 A N 0.257 123.121 122.820 0.073 0.000 1.902 54 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 54 A C 2.440 179.977 177.584 -0.079 0.000 1.181 54 A CA 1.963 53.984 52.037 -0.026 0.000 0.623 54 A CB -1.536 17.480 19.000 0.026 0.000 0.818 54 A HN 0.450 nan 8.150 nan 0.000 0.443 55 A N -0.560 122.232 122.820 -0.047 0.000 1.877 55 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 55 A C 2.444 179.969 177.584 -0.099 0.000 1.186 55 A CA 1.955 53.961 52.037 -0.052 0.000 0.620 55 A CB -1.439 17.548 19.000 -0.021 0.000 0.822 55 A HN 0.726 nan 8.150 nan 0.000 0.443 56 G N -1.772 106.933 108.800 -0.159 0.000 2.421 56 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 56 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 56 G C 1.581 176.213 174.900 -0.446 0.000 1.171 56 G CA 1.269 46.198 45.100 -0.285 0.000 0.775 56 G HN 0.449 nan 8.290 nan 0.000 0.543 57 Y N 2.210 122.061 120.300 -0.748 0.000 2.128 57 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 57 Y C 3.195 178.948 175.900 -0.244 0.000 1.154 57 Y CA 1.200 58.902 58.100 -0.662 0.000 1.149 57 Y CB -0.585 37.447 38.460 -0.714 0.000 0.976 57 Y HN 0.234 nan 8.280 nan 0.000 0.505 58 S N 0.070 115.761 115.700 -0.016 0.000 2.356 58 S HA -0.218 4.251 4.470 -0.000 0.000 0.223 58 S C 2.333 176.969 174.600 0.061 0.000 1.032 58 S CA 1.245 59.440 58.200 -0.008 0.000 1.005 58 S CB -0.873 62.292 63.200 -0.058 0.000 0.867 58 S HN 0.574 nan 8.310 nan 0.000 0.449 59 A N 0.226 123.054 122.820 0.013 0.000 1.902 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 59 A C 2.449 180.071 177.584 0.063 0.000 1.181 59 A CA 1.687 53.739 52.037 0.026 0.000 0.623 59 A CB -1.358 17.637 19.000 -0.008 0.000 0.818 59 A HN 0.639 nan 8.150 nan 0.000 0.443 60 C N -1.875 117.464 119.300 0.065 0.000 2.446 60 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 60 C C 2.387 177.477 174.990 0.166 0.000 1.275 60 C CA 1.116 60.204 59.018 0.117 0.000 1.727 60 C CB -1.542 26.299 27.740 0.168 0.000 2.010 60 C HN 0.614 nan 8.230 nan 0.000 0.486 61 F N 1.324 121.355 119.950 0.135 0.000 2.216 61 F HA -0.012 4.515 4.527 0.000 0.000 0.300 61 F C 1.979 177.829 175.800 0.084 0.000 1.085 61 F CA 1.681 59.765 58.000 0.140 0.000 1.326 61 F CB -0.303 38.767 39.000 0.116 0.000 1.027 61 F HN 0.217 nan 8.300 nan 0.000 0.497 62 I N -0.722 119.996 120.570 0.248 0.000 2.315 62 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 62 I C 2.694 178.866 176.117 0.091 0.000 1.117 62 I CA 1.299 62.697 61.300 0.162 0.000 1.404 62 I CB -1.220 36.846 38.000 0.110 0.000 1.071 62 I HN 0.212 nan 8.210 nan 0.000 0.419 63 G N 0.534 109.375 108.800 0.068 0.000 2.432 63 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 63 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 63 G C 1.860 176.786 174.900 0.045 0.000 1.135 63 G CA 0.800 45.930 45.100 0.050 0.000 0.767 63 G HN 0.481 nan 8.290 nan 0.000 0.550 64 A N 0.767 123.567 122.820 -0.033 0.000 1.873 64 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 64 A C 2.450 180.035 177.584 0.003 0.000 1.186 64 A CA 1.683 53.669 52.037 -0.084 0.000 0.616 64 A CB -0.358 18.437 19.000 -0.341 0.000 0.823 64 A HN 0.362 nan 8.150 nan 0.000 0.442 65 M N -0.768 118.815 119.600 -0.029 0.000 2.159 65 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 65 M C 2.130 178.470 176.300 0.067 0.000 1.063 65 M CA 1.677 57.003 55.300 0.044 0.000 1.110 65 M CB -0.358 32.307 32.600 0.108 0.000 1.374 65 M HN 0.337 nan 8.290 nan 0.000 0.411 66 K N -0.325 120.123 120.400 0.079 0.000 2.057 66 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 66 K C 1.797 178.448 176.600 0.085 0.000 1.050 66 K CA 1.350 57.680 56.287 0.072 0.000 0.935 66 K CB -0.265 32.278 32.500 0.073 0.000 0.715 66 K HN 0.178 nan 8.250 nan 0.000 0.439 67 F N 1.280 121.216 119.950 -0.024 0.000 2.102 67 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 67 F C 1.847 177.633 175.800 -0.023 0.000 1.105 67 F CA 1.175 59.160 58.000 -0.025 0.000 1.239 67 F CB -0.206 38.772 39.000 -0.036 0.000 0.991 67 F HN -0.280 nan 8.300 nan 0.000 0.474 68 V N 0.510 120.446 119.914 0.037 0.000 2.358 68 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 68 V C 2.760 178.799 176.094 -0.092 0.000 1.047 68 V CA 1.601 63.865 62.300 -0.059 0.000 1.035 68 V CB -1.544 30.306 31.823 0.045 0.000 0.658 68 V HN 0.475 nan 8.190 nan 0.000 0.452 69 A N 0.754 123.550 122.820 -0.040 0.000 1.908 69 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 69 A C 2.426 179.968 177.584 -0.070 0.000 1.181 69 A CA 2.062 54.078 52.037 -0.035 0.000 0.627 69 A CB -1.273 17.725 19.000 -0.005 0.000 0.818 69 A HN 0.530 nan 8.150 nan 0.000 0.445 70 G N -0.948 107.790 108.800 -0.103 0.000 2.440 70 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 70 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 70 G C 1.601 176.409 174.900 -0.153 0.000 1.154 70 G CA 1.040 46.067 45.100 -0.121 0.000 0.767 70 G HN 0.652 nan 8.290 nan 0.000 0.552 71 Q N -0.280 119.383 119.800 -0.230 0.000 2.119 71 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 71 Q C 2.541 178.471 176.000 -0.117 0.000 0.972 71 Q CA 0.837 56.517 55.803 -0.206 0.000 0.847 71 Q CB -0.049 28.524 28.738 -0.274 0.000 0.903 71 Q HN 0.389 nan 8.270 nan 0.000 0.433 72 R N 0.459 120.904 120.500 -0.093 0.000 2.310 72 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 72 R C -0.092 176.182 176.300 -0.043 0.000 0.933 72 R CA 0.054 56.122 56.100 -0.055 0.000 1.054 72 R CB 0.239 30.517 30.300 -0.038 0.000 0.985 72 R HN 0.070 nan 8.270 nan 0.000 0.489 73 K N 1.444 121.814 120.400 -0.051 0.000 3.150 73 K HA -0.220 4.099 4.320 -0.000 0.000 0.267 73 K C -0.911 175.674 176.600 -0.025 0.000 1.028 73 K CA 0.845 57.110 56.287 -0.037 0.000 0.753 73 K CB -1.251 31.230 32.500 -0.032 0.000 1.288 73 K HN 0.413 nan 8.250 nan 0.000 0.473 74 Q N 0.410 120.196 119.800 -0.023 0.000 2.333 74 Q HA 0.250 4.590 4.340 -0.000 0.000 0.267 74 Q C 0.116 176.111 176.000 -0.008 0.000 1.012 74 Q CA -0.706 55.090 55.803 -0.012 0.000 0.824 74 Q CB 1.984 30.718 28.738 -0.007 0.000 1.290 74 Q HN 0.277 nan 8.270 nan 0.000 0.449 75 T N -0.117 114.435 114.554 -0.003 0.000 2.832 75 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 75 T C -0.297 174.407 174.700 0.007 0.000 0.968 75 T CA -0.667 61.433 62.100 0.001 0.000 1.107 75 T CB 0.407 69.275 68.868 0.001 0.000 0.916 75 T HN 0.365 nan 8.240 nan 0.000 0.517 76 L N 5.818 127.048 121.223 0.011 0.000 2.276 76 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 76 L C -2.169 174.711 176.870 0.018 0.000 1.061 76 L CA -2.001 52.851 54.840 0.020 0.000 0.807 76 L CB 0.445 42.520 42.059 0.028 0.000 1.177 76 L HN 0.570 nan 8.230 nan 0.000 0.429 77 P HA -0.026 nan 4.420 nan 0.000 0.261 77 P C 0.100 177.409 177.300 0.015 0.000 1.165 77 P CA 0.407 63.516 63.100 0.014 0.000 0.759 77 P CB 0.729 32.438 31.700 0.015 0.000 0.772 78 A N 3.737 126.563 122.820 0.011 0.000 1.933 78 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 78 A C 1.130 178.720 177.584 0.011 0.000 1.175 78 A CA 1.876 53.919 52.037 0.010 0.000 0.628 78 A CB -0.871 18.133 19.000 0.007 0.000 0.814 78 A HN 0.650 nan 8.150 nan 0.000 0.444 79 D N -0.087 120.319 120.400 0.009 0.000 2.561 79 D HA 0.479 5.119 4.640 -0.000 0.000 0.232 79 D C 0.377 176.683 176.300 0.010 0.000 1.198 79 D CA 0.286 54.290 54.000 0.008 0.000 0.826 79 D CB -0.529 40.274 40.800 0.004 0.000 0.992 79 D HN 0.410 nan 8.370 nan 0.000 0.490 80 A N 0.722 123.552 122.820 0.016 0.000 2.425 80 A HA 0.567 4.887 4.320 -0.000 0.000 0.242 80 A C 0.598 178.194 177.584 0.020 0.000 1.077 80 A CA -0.159 51.890 52.037 0.021 0.000 0.781 80 A CB 0.335 19.355 19.000 0.033 0.000 1.020 80 A HN 0.455 nan 8.150 nan 0.000 0.494 81 S N 0.039 115.750 115.700 0.018 0.000 2.588 81 S HA 0.738 5.207 4.470 -0.000 0.000 0.269 81 S C -1.053 173.550 174.600 0.005 0.000 1.157 81 S CA -0.671 57.535 58.200 0.012 0.000 0.824 81 S CB 0.855 64.056 63.200 0.002 0.000 1.126 81 S HN 0.710 nan 8.310 nan 0.000 0.464 82 I N 1.258 121.825 120.570 -0.005 0.000 2.512 82 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 82 I C -0.838 175.258 176.117 -0.035 0.000 1.069 82 I CA -0.455 60.825 61.300 -0.033 0.000 1.056 82 I CB 2.605 40.574 38.000 -0.053 0.000 1.229 82 I HN 0.699 nan 8.210 nan 0.000 0.429 83 T N 4.839 119.383 114.554 -0.018 0.000 2.832 83 T HA 0.376 4.726 4.350 -0.000 0.000 0.313 83 T C 0.357 175.063 174.700 0.011 0.000 1.035 83 T CA -0.514 61.581 62.100 -0.010 0.000 0.950 83 T CB 0.815 69.668 68.868 -0.026 0.000 0.984 83 T HN 0.747 nan 8.240 nan 0.000 0.486 84 G N 2.758 111.529 108.800 -0.048 0.000 2.356 84 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 84 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 84 G C -0.629 174.255 174.900 -0.027 0.000 1.145 84 G CA -0.701 44.345 45.100 -0.090 0.000 0.850 84 G HN 0.530 nan 8.290 nan 0.000 0.487 85 K N 1.443 121.836 120.400 -0.012 0.000 2.413 85 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 85 K C -1.152 175.471 176.600 0.038 0.000 0.946 85 K CA -0.665 55.639 56.287 0.029 0.000 0.823 85 K CB 2.812 35.353 32.500 0.069 0.000 1.109 85 K HN 0.243 nan 8.250 nan 0.000 0.427 86 V N 2.312 122.273 119.914 0.078 0.000 2.350 86 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 86 V C 0.348 176.507 176.094 0.107 0.000 1.014 86 V CA -0.818 61.566 62.300 0.139 0.000 0.831 86 V CB 1.481 33.460 31.823 0.259 0.000 1.000 86 V HN 0.919 nan 8.190 nan 0.000 0.433 87 G N 3.911 112.768 108.800 0.095 0.000 2.412 87 G HA2 0.741 4.700 3.960 -0.000 0.000 0.318 87 G HA3 0.741 4.700 3.960 -0.000 0.000 0.318 87 G C -1.051 173.897 174.900 0.079 0.000 1.146 87 G CA -0.524 44.620 45.100 0.075 0.000 0.882 87 G HN 0.714 nan 8.290 nan 0.000 0.501 88 I N 0.977 121.588 120.570 0.069 0.000 2.498 88 I HA 0.790 4.960 4.170 -0.000 0.000 0.290 88 I C 0.145 176.332 176.117 0.118 0.000 1.032 88 I CA -0.524 60.825 61.300 0.081 0.000 1.073 88 I CB 1.915 39.936 38.000 0.034 0.000 1.251 88 I HN 0.724 nan 8.210 nan 0.000 0.426 89 G N 5.543 114.443 108.800 0.166 0.000 2.727 89 G HA2 0.258 4.218 3.960 -0.000 0.000 0.289 89 G HA3 0.258 4.218 3.960 -0.000 0.000 0.289 89 G C -1.841 173.182 174.900 0.206 0.000 1.418 89 G CA -0.508 44.699 45.100 0.178 0.000 0.818 89 G HN 0.589 nan 8.290 nan 0.000 0.486 90 Q N -0.146 119.702 119.800 0.080 0.000 2.340 90 Q HA 0.503 4.843 4.340 -0.000 0.000 0.249 90 Q C -0.457 175.473 176.000 -0.117 0.000 0.957 90 Q CA -0.012 55.708 55.803 -0.138 0.000 0.882 90 Q CB 1.021 29.674 28.738 -0.143 0.000 1.235 90 Q HN 0.681 nan 8.270 nan 0.000 0.439 91 I N -0.718 119.734 120.570 -0.197 0.000 3.102 91 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 91 I C -2.688 173.344 176.117 -0.141 0.000 1.246 91 I CA -3.051 58.181 61.300 -0.113 0.000 0.979 91 I CB 2.227 40.191 38.000 -0.060 0.000 1.267 91 I HN 0.356 nan 8.210 nan 0.000 0.451 92 P HA 0.167 nan 4.420 nan 0.000 0.258 92 P C 0.631 177.877 177.300 -0.089 0.000 1.187 92 P CA 1.211 64.262 63.100 -0.082 0.000 0.767 92 P CB 0.285 31.955 31.700 -0.050 0.000 0.770 93 G N 2.170 110.905 108.800 -0.109 0.000 2.137 93 G HA2 0.058 4.018 3.960 -0.000 0.000 0.237 93 G HA3 0.058 4.018 3.960 -0.000 0.000 0.237 93 G C 0.433 175.265 174.900 -0.114 0.000 1.002 93 G CA 0.025 45.070 45.100 -0.092 0.000 0.702 93 G HN 0.985 nan 8.290 nan 0.000 0.515 94 G N -1.617 107.041 108.800 -0.236 0.000 2.439 94 G HA2 0.534 4.494 3.960 -0.000 0.000 0.186 94 G HA3 0.534 4.494 3.960 -0.000 0.000 0.186 94 G C -0.944 173.588 174.900 -0.613 0.000 1.260 94 G CA -0.100 44.829 45.100 -0.285 0.000 1.020 94 G HN 0.900 nan 8.290 nan 0.000 0.470 95 F N 0.441 120.386 119.950 -0.008 0.000 2.593 95 F HA 0.812 5.339 4.527 -0.001 0.000 0.320 95 F C 0.793 176.587 175.800 -0.009 0.000 1.060 95 F CA 0.051 58.046 58.000 -0.007 0.000 0.940 95 F CB 2.382 41.376 39.000 -0.009 0.000 1.268 95 F HN 0.847 nan 8.300 nan 0.000 0.475 96 G N 0.690 109.595 108.800 0.174 0.000 2.658 96 G HA2 0.786 4.745 3.960 -0.000 0.000 0.292 96 G HA3 0.786 4.745 3.960 -0.000 0.000 0.292 96 G C -1.810 173.148 174.900 0.097 0.000 1.320 96 G CA -0.823 44.337 45.100 0.099 0.000 0.933 96 G HN 0.556 nan 8.290 nan 0.000 0.476 97 L N -0.518 120.750 121.223 0.074 0.000 2.286 97 L HA 0.783 5.123 4.340 -0.000 0.000 0.265 97 L C -0.291 176.640 176.870 0.101 0.000 1.012 97 L CA -0.963 53.927 54.840 0.083 0.000 0.818 97 L CB 2.431 44.529 42.059 0.066 0.000 1.337 97 L HN 0.854 nan 8.230 nan 0.000 0.438 98 E N -0.098 120.172 120.200 0.117 0.000 2.352 98 E HA 0.671 5.021 4.350 -0.000 0.000 0.280 98 E C -2.007 174.665 176.600 0.121 0.000 0.930 98 E CA -0.780 55.684 56.400 0.107 0.000 0.765 98 E CB 2.519 32.262 29.700 0.072 0.000 1.219 98 E HN 0.213 nan 8.360 nan 0.000 0.434 99 V N 1.469 121.444 119.914 0.102 0.000 2.876 99 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 99 V C -0.906 175.145 176.094 -0.073 0.000 1.085 99 V CA -0.715 61.611 62.300 0.043 0.000 0.945 99 V CB 1.847 33.718 31.823 0.080 0.000 1.017 99 V HN 0.860 nan 8.190 nan 0.000 0.428 100 E N 3.407 123.525 120.200 -0.138 0.000 2.274 100 E HA 0.562 4.912 4.350 -0.000 0.000 0.269 100 E C -1.894 174.508 176.600 -0.330 0.000 0.891 100 E CA -0.568 55.690 56.400 -0.237 0.000 0.784 100 E CB 1.611 31.204 29.700 -0.178 0.000 1.225 100 E HN 0.654 nan 8.360 nan 0.000 0.412 101 L N 4.811 125.754 121.223 -0.467 0.000 2.280 101 L HA 0.407 4.747 4.340 -0.000 0.000 0.287 101 L C -0.722 175.867 176.870 -0.469 0.000 1.023 101 L CA -0.889 53.670 54.840 -0.469 0.000 0.819 101 L CB 0.906 42.562 42.059 -0.671 0.000 1.212 101 L HN 0.624 nan 8.230 nan 0.000 0.420 102 H N 4.214 123.159 119.070 -0.209 0.000 2.820 102 H HA 0.362 4.918 4.556 -0.000 0.000 0.278 102 H C -0.232 175.007 175.328 -0.147 0.000 1.142 102 H CA -0.077 55.880 56.048 -0.152 0.000 1.346 102 H CB 0.271 29.969 29.762 -0.107 0.000 1.438 102 H HN 0.413 nan 8.280 nan 0.000 0.473 103 I N 2.837 123.347 120.570 -0.101 0.000 2.312 103 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 103 I C 0.197 176.301 176.117 -0.023 0.000 1.031 103 I CA -0.384 60.868 61.300 -0.079 0.000 1.293 103 I CB 0.604 38.532 38.000 -0.121 0.000 1.403 103 I HN 0.539 nan 8.210 nan 0.000 0.484 104 N N 7.836 126.534 118.700 -0.003 0.000 2.469 104 N HA 0.437 5.177 4.740 -0.000 0.000 0.253 104 N C -1.134 174.382 175.510 0.011 0.000 0.970 104 N CA -0.362 52.691 53.050 0.005 0.000 0.940 104 N CB 0.821 39.310 38.487 0.004 0.000 1.128 104 N HN 0.513 nan 8.380 nan 0.000 0.503 105 L N 5.334 126.565 121.223 0.013 0.000 2.599 105 L HA 0.435 4.775 4.340 -0.000 0.000 0.241 105 L C -2.039 174.839 176.870 0.012 0.000 1.207 105 L CA -1.717 53.134 54.840 0.018 0.000 0.987 105 L CB 1.125 43.200 42.059 0.025 0.000 1.318 105 L HN 0.398 nan 8.230 nan 0.000 0.458 106 P HA 0.029 nan 4.420 nan 0.000 0.261 106 P C 0.919 178.223 177.300 0.007 0.000 1.203 106 P CA 1.137 64.240 63.100 0.006 0.000 0.767 106 P CB 1.264 32.966 31.700 0.004 0.000 0.785 107 G N 2.878 111.681 108.800 0.006 0.000 2.284 107 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 107 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 107 G C 0.244 175.148 174.900 0.006 0.000 1.009 107 G CA -0.272 44.831 45.100 0.005 0.000 0.625 107 G HN 0.453 nan 8.290 nan 0.000 0.501 108 M N 1.287 120.892 119.600 0.008 0.000 2.228 108 M HA 0.324 4.804 4.480 -0.000 0.000 0.326 108 M C 0.672 176.977 176.300 0.008 0.000 1.122 108 M CA -0.092 55.214 55.300 0.010 0.000 1.161 108 M CB 0.773 33.382 32.600 0.014 0.000 1.437 108 M HN 0.315 nan 8.290 nan 0.000 0.465 109 E N 1.830 122.035 120.200 0.008 0.000 2.360 109 E HA 0.007 4.357 4.350 -0.000 0.000 0.269 109 E C 0.760 177.365 176.600 0.008 0.000 1.022 109 E CA -0.115 56.289 56.400 0.007 0.000 0.887 109 E CB 0.840 30.544 29.700 0.006 0.000 0.990 109 E HN 0.597 nan 8.360 nan 0.000 0.426 110 R N 3.400 123.904 120.500 0.007 0.000 2.096 110 R HA -0.279 4.061 4.340 -0.000 0.000 0.240 110 R C 1.883 178.189 176.300 0.009 0.000 1.139 110 R CA 2.405 58.509 56.100 0.006 0.000 0.952 110 R CB -0.123 30.180 30.300 0.004 0.000 0.854 110 R HN 0.688 nan 8.270 nan 0.000 0.436 111 E N 0.040 120.245 120.200 0.009 0.000 2.038 111 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 111 E C 1.754 178.362 176.600 0.014 0.000 1.000 111 E CA 1.965 58.372 56.400 0.011 0.000 0.803 111 E CB -0.316 29.390 29.700 0.009 0.000 0.750 111 E HN 0.458 nan 8.360 nan 0.000 0.448 112 A N 0.716 123.544 122.820 0.013 0.000 1.902 112 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 112 A C 2.447 180.045 177.584 0.023 0.000 1.181 112 A CA 2.128 54.175 52.037 0.016 0.000 0.623 112 A CB -1.062 17.945 19.000 0.012 0.000 0.818 112 A HN 0.434 nan 8.150 nan 0.000 0.443 113 A N -0.081 122.752 122.820 0.022 0.000 1.898 113 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 113 A C 1.917 179.523 177.584 0.037 0.000 1.181 113 A CA 1.577 53.633 52.037 0.030 0.000 0.620 113 A CB -0.528 18.485 19.000 0.023 0.000 0.819 113 A HN 0.637 nan 8.150 nan 0.000 0.442 114 E N -0.190 120.027 120.200 0.027 0.000 2.106 114 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 114 E C 2.255 178.881 176.600 0.043 0.000 0.984 114 E CA 0.863 57.280 56.400 0.028 0.000 0.806 114 E CB -0.272 29.437 29.700 0.015 0.000 0.750 114 E HN 0.619 nan 8.360 nan 0.000 0.458 115 A N 1.358 124.202 122.820 0.040 0.000 1.930 115 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 115 A C 2.170 179.789 177.584 0.058 0.000 1.175 115 A CA 0.831 52.895 52.037 0.044 0.000 0.627 115 A CB -0.411 18.608 19.000 0.032 0.000 0.815 115 A HN 0.217 nan 8.150 nan 0.000 0.443 116 L N -0.106 121.152 121.223 0.058 0.000 2.056 116 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 116 L C 2.303 179.239 176.870 0.111 0.000 1.078 116 L CA 1.890 56.772 54.840 0.069 0.000 0.749 116 L CB -0.528 41.568 42.059 0.060 0.000 0.901 116 L HN 0.126 nan 8.230 nan 0.000 0.433 117 V N 0.146 120.144 119.914 0.140 0.000 2.427 117 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 117 V C 2.800 179.049 176.094 0.258 0.000 1.051 117 V CA 1.485 63.932 62.300 0.245 0.000 1.048 117 V CB -1.257 30.663 31.823 0.161 0.000 0.666 117 V HN 0.617 nan 8.190 nan 0.000 0.456 118 A N 0.029 122.948 122.820 0.164 0.000 1.902 118 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 118 A C 2.418 180.111 177.584 0.182 0.000 1.181 118 A CA 2.061 54.202 52.037 0.174 0.000 0.623 118 A CB -0.736 18.331 19.000 0.112 0.000 0.818 118 A HN 0.552 nan 8.150 nan 0.000 0.443 119 A N -0.225 122.669 122.820 0.124 0.000 1.898 119 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 119 A C 2.491 180.122 177.584 0.078 0.000 1.181 119 A CA 1.894 53.987 52.037 0.093 0.000 0.620 119 A CB -0.995 18.045 19.000 0.068 0.000 0.819 119 A HN 1.057 nan 8.150 nan 0.000 0.442 120 A N -1.260 121.589 122.820 0.048 0.000 1.933 120 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 120 A C 2.023 179.487 177.584 -0.200 0.000 1.175 120 A CA 1.715 53.672 52.037 -0.133 0.000 0.628 120 A CB -1.039 17.783 19.000 -0.297 0.000 0.814 120 A HN 0.789 nan 8.150 nan 0.000 0.444 121 H N -1.186 117.857 119.070 -0.046 0.000 2.457 121 H HA -0.110 4.446 4.556 0.000 0.000 0.297 121 H C 1.656 177.029 175.328 0.075 0.000 1.092 121 H CA 1.216 57.355 56.048 0.151 0.000 1.309 121 H CB 0.257 30.202 29.762 0.305 0.000 1.382 121 H HN 0.424 nan 8.280 nan 0.000 0.535 122 Q N -0.058 119.770 119.800 0.046 0.000 2.331 122 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 122 Q C 2.384 178.353 176.000 -0.051 0.000 0.944 122 Q CA 0.381 56.164 55.803 -0.033 0.000 0.892 122 Q CB 0.413 29.155 28.738 0.008 0.000 0.983 122 Q HN 0.379 nan 8.270 nan 0.000 0.482 123 V N 0.024 119.905 119.914 -0.056 0.000 2.500 123 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 123 V C 1.330 177.336 176.094 -0.145 0.000 1.039 123 V CA 0.176 62.415 62.300 -0.102 0.000 1.053 123 V CB -0.017 31.757 31.823 -0.081 0.000 0.695 123 V HN 0.321 nan 8.190 nan 0.000 0.463 124 C N 4.753 123.967 119.300 -0.143 0.000 2.517 124 C HA 0.048 4.508 4.460 -0.000 0.000 0.403 124 C C 0.245 175.194 174.990 -0.068 0.000 1.467 124 C CA -0.685 58.283 59.018 -0.082 0.000 1.542 124 C CB 0.175 27.922 27.740 0.011 0.000 2.482 124 C HN 0.383 nan 8.230 nan 0.000 0.610 125 P HA -0.133 nan 4.420 nan 0.000 0.220 125 P C 0.760 177.822 177.300 -0.396 0.000 1.148 125 P CA 1.782 64.722 63.100 -0.267 0.000 0.803 125 P CB -0.054 31.445 31.700 -0.335 0.000 0.782 126 Y N 0.252 120.416 120.300 -0.227 0.000 2.395 126 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 126 Y C 2.803 178.519 175.900 -0.306 0.000 1.123 126 Y CA 1.150 58.994 58.100 -0.427 0.000 1.227 126 Y CB -0.736 37.082 38.460 -1.070 0.000 1.012 126 Y HN -0.038 nan 8.280 nan 0.000 0.552 127 S N -0.227 115.490 115.700 0.027 0.000 2.395 127 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 127 S C 1.716 176.321 174.600 0.008 0.000 1.027 127 S CA 0.851 59.170 58.200 0.199 0.000 0.965 127 S CB -0.180 63.193 63.200 0.289 0.000 0.812 127 S HN 0.484 nan 8.310 nan 0.000 0.482 128 N N 1.879 120.544 118.700 -0.060 0.000 2.331 128 N HA 0.085 4.825 4.740 -0.000 0.000 0.180 128 N C 1.675 177.147 175.510 -0.064 0.000 1.019 128 N CA 1.007 54.010 53.050 -0.079 0.000 0.881 128 N CB -0.330 38.097 38.487 -0.100 0.000 0.972 128 N HN 0.403 nan 8.380 nan 0.000 0.435 129 A N 0.317 123.088 122.820 -0.082 0.000 2.014 129 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 129 A C 2.025 179.615 177.584 0.010 0.000 1.163 129 A CA 1.724 53.724 52.037 -0.062 0.000 0.652 129 A CB -0.470 18.459 19.000 -0.119 0.000 0.808 129 A HN 0.422 nan 8.150 nan 0.000 0.449 130 T N -3.485 111.107 114.554 0.064 0.000 3.054 130 T HA 0.280 4.630 4.350 -0.000 0.000 0.255 130 T C 0.680 175.441 174.700 0.101 0.000 1.035 130 T CA -0.328 61.842 62.100 0.118 0.000 0.941 130 T CB -0.286 68.723 68.868 0.236 0.000 1.026 130 T HN 0.231 nan 8.240 nan 0.000 0.533 131 R N 1.655 122.189 120.500 0.057 0.000 2.504 131 R HA 0.368 4.708 4.340 -0.000 0.000 0.291 131 R C 1.641 177.965 176.300 0.040 0.000 0.974 131 R CA 1.463 57.585 56.100 0.036 0.000 1.077 131 R CB -0.843 29.450 30.300 -0.011 0.000 0.926 131 R HN 0.481 nan 8.270 nan 0.000 0.407 132 G N 3.016 111.848 108.800 0.053 0.000 2.212 132 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.266 132 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.266 132 G C 0.667 175.595 174.900 0.047 0.000 0.978 132 G CA 0.816 45.943 45.100 0.045 0.000 0.632 132 G HN 0.736 nan 8.290 nan 0.000 0.537 133 N N -0.203 118.532 118.700 0.058 0.000 2.439 133 N HA 0.351 5.090 4.740 -0.000 0.000 0.176 133 N C 1.049 176.598 175.510 0.066 0.000 1.029 133 N CA 0.862 53.944 53.050 0.054 0.000 0.886 133 N CB 0.388 38.904 38.487 0.049 0.000 1.057 133 N HN 0.760 nan 8.380 nan 0.000 0.437 134 I N -2.668 117.958 120.570 0.093 0.000 3.042 134 I HA 0.453 4.623 4.170 -0.000 0.000 0.310 134 I C -1.459 174.725 176.117 0.111 0.000 1.117 134 I CA -1.108 60.253 61.300 0.102 0.000 1.003 134 I CB 1.978 40.057 38.000 0.131 0.000 1.228 134 I HN -0.293 nan 8.210 nan 0.000 0.443 135 D N 2.716 123.173 120.400 0.094 0.000 2.317 135 D HA 0.421 5.061 4.640 -0.000 0.000 0.252 135 D C -0.971 175.383 176.300 0.090 0.000 1.174 135 D CA 0.012 54.061 54.000 0.081 0.000 0.866 135 D CB 1.386 42.217 40.800 0.051 0.000 1.127 135 D HN 0.424 nan 8.370 nan 0.000 0.467 136 V N 5.902 125.876 119.914 0.100 0.000 2.326 136 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 136 V C 0.297 176.366 176.094 -0.043 0.000 1.015 136 V CA -0.786 61.555 62.300 0.068 0.000 0.823 136 V CB 1.065 33.020 31.823 0.219 0.000 1.009 136 V HN 0.440 nan 8.190 nan 0.000 0.436 137 R N 5.046 125.474 120.500 -0.121 0.000 2.312 137 R HA 0.670 5.010 4.340 -0.000 0.000 0.311 137 R C -1.065 175.055 176.300 -0.300 0.000 1.004 137 R CA -0.555 55.440 56.100 -0.175 0.000 0.902 137 R CB 1.516 31.725 30.300 -0.152 0.000 1.073 137 R HN 0.567 nan 8.270 nan 0.000 0.457 138 L N 3.069 124.109 121.223 -0.306 0.000 2.294 138 L HA 0.333 4.673 4.340 -0.000 0.000 0.283 138 L C -0.379 176.322 176.870 -0.281 0.000 1.015 138 L CA -0.725 53.890 54.840 -0.375 0.000 0.831 138 L CB 1.329 43.149 42.059 -0.398 0.000 1.217 138 L HN 0.545 nan 8.230 nan 0.000 0.420 139 N N 2.818 121.324 118.700 -0.323 0.000 2.469 139 N HA 0.396 5.136 4.740 -0.000 0.000 0.253 139 N C -1.078 174.336 175.510 -0.161 0.000 0.970 139 N CA -0.389 52.519 53.050 -0.236 0.000 0.940 139 N CB 1.425 39.716 38.487 -0.327 0.000 1.128 139 N HN 0.231 nan 8.380 nan 0.000 0.503 140 V N 2.731 122.585 119.914 -0.099 0.000 2.407 140 V HA 0.509 4.628 4.120 -0.000 0.000 0.278 140 V C 0.120 176.198 176.094 -0.027 0.000 1.037 140 V CA -0.692 61.574 62.300 -0.058 0.000 0.900 140 V CB 0.965 32.766 31.823 -0.037 0.000 0.983 140 V HN 0.821 nan 8.190 nan 0.000 0.459 141 S N 3.457 119.149 115.700 -0.013 0.000 2.513 141 S HA 0.873 5.342 4.470 -0.000 0.000 0.299 141 S C -0.495 174.106 174.600 0.001 0.000 1.087 141 S CA -0.596 57.604 58.200 -0.001 0.000 1.012 141 S CB 1.859 65.064 63.200 0.008 0.000 1.044 141 S HN 1.135 nan 8.310 nan 0.000 0.485 142 V N 0.000 119.915 119.914 0.001 0.000 2.409 142 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 142 V CA 0.000 62.302 62.300 0.003 0.000 1.235 142 V CB 0.000 31.825 31.823 0.003 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556