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 3c8u_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTLAALCQG VLERLDPRQP GRQLVALSGA PGSGKSTLSN PLAAALSAQG DATA SEQUENCE LPAEVVPXDG FHLDNRLLEP RGLLPRKGAP ETFDFEGFQR LCHALKHQER DATA SEQUENCE VIYPLFDRAR DIAIAGAAEV GPECRVAIIE GNYLLFDAPG WRDLTAIWDV DATA SEQUENCE SIRLEVPXAD LEARLVQRWL DHGLNHDAAV ARAQGNDLAN ARAIEAARLP DATA SEQUENCE ADLTWPQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.767 174.900 -0.222 0.000 0.946 0 G CA 0.000 44.973 45.100 -0.212 0.000 0.502 3 L N 1.649 123.094 121.223 0.370 0.000 2.131 3 L HA 0.286 4.625 4.340 -0.001 0.000 0.210 3 L C 2.738 179.695 176.870 0.145 0.000 1.092 3 L CA 2.701 57.698 54.840 0.261 0.000 0.759 3 L CB -1.224 40.905 42.059 0.115 0.000 0.903 3 L HN 0.971 nan 8.230 nan 0.000 0.435 4 A N -0.721 122.167 122.820 0.114 0.000 1.930 4 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 4 A C 2.408 180.032 177.584 0.067 0.000 1.175 4 A CA 1.486 53.563 52.037 0.067 0.000 0.627 4 A CB -0.946 18.084 19.000 0.049 0.000 0.815 4 A HN 0.520 nan 8.150 nan 0.000 0.443 5 A N -0.797 122.075 122.820 0.086 0.000 1.968 5 A HA 0.122 4.442 4.320 -0.001 0.000 0.217 5 A C 2.055 179.693 177.584 0.091 0.000 1.169 5 A CA 1.437 53.517 52.037 0.072 0.000 0.638 5 A CB -0.464 18.569 19.000 0.055 0.000 0.812 5 A HN 0.558 nan 8.150 nan 0.000 0.446 6 L N -0.208 121.103 121.223 0.146 0.000 2.027 6 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 6 L C 2.583 179.490 176.870 0.062 0.000 1.074 6 L CA 2.252 57.177 54.840 0.142 0.000 0.745 6 L CB -1.018 41.165 42.059 0.207 0.000 0.898 6 L HN 0.530 nan 8.230 nan 0.000 0.433 7 C N -0.507 118.820 119.300 0.045 0.000 2.413 7 C HA -0.200 4.260 4.460 -0.001 0.000 0.276 7 C C 2.894 177.896 174.990 0.019 0.000 1.236 7 C CA 1.381 60.409 59.018 0.016 0.000 1.735 7 C CB -0.853 26.894 27.740 0.011 0.000 2.031 7 C HN 0.776 nan 8.230 nan 0.000 0.474 8 Q N 0.898 120.715 119.800 0.028 0.000 2.119 8 Q HA 0.061 4.400 4.340 -0.001 0.000 0.201 8 Q C 2.195 178.209 176.000 0.024 0.000 0.972 8 Q CA 2.493 58.310 55.803 0.023 0.000 0.847 8 Q CB -0.899 27.854 28.738 0.025 0.000 0.903 8 Q HN 0.672 nan 8.270 nan 0.000 0.433 9 G N -0.403 108.416 108.800 0.032 0.000 2.422 9 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 9 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 9 G C 1.418 176.333 174.900 0.024 0.000 1.146 9 G CA 0.951 46.070 45.100 0.032 0.000 0.769 9 G HN 0.296 nan 8.290 nan 0.000 0.547 10 V N 0.920 120.846 119.914 0.019 0.000 2.307 10 V HA -0.090 4.029 4.120 -0.001 0.000 0.245 10 V C 2.688 178.787 176.094 0.007 0.000 1.045 10 V CA 1.148 63.452 62.300 0.008 0.000 1.024 10 V CB -0.415 31.403 31.823 -0.008 0.000 0.651 10 V HN 0.268 nan 8.190 nan 0.000 0.449 11 L N 0.502 121.730 121.223 0.008 0.000 2.042 11 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 11 L C 2.474 179.350 176.870 0.010 0.000 1.076 11 L CA 2.112 56.956 54.840 0.007 0.000 0.749 11 L CB -1.139 40.924 42.059 0.007 0.000 0.893 11 L HN 0.481 nan 8.230 nan 0.000 0.432 12 E N -0.976 119.232 120.200 0.013 0.000 2.268 12 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 12 E C 2.022 178.631 176.600 0.015 0.000 0.995 12 E CA 0.680 57.088 56.400 0.014 0.000 0.836 12 E CB 0.063 29.772 29.700 0.016 0.000 0.763 12 E HN 0.494 nan 8.360 nan 0.000 0.491 13 R N -0.071 120.438 120.500 0.017 0.000 2.265 13 R HA 0.184 4.524 4.340 -0.001 0.000 0.194 13 R C 0.581 176.892 176.300 0.019 0.000 0.931 13 R CA -0.117 55.994 56.100 0.020 0.000 1.032 13 R CB 0.338 30.652 30.300 0.024 0.000 0.980 13 R HN 0.046 nan 8.270 nan 0.000 0.497 14 L N 0.990 122.222 121.223 0.014 0.000 2.453 14 L HA 0.127 4.466 4.340 -0.001 0.000 0.261 14 L C -0.057 176.821 176.870 0.012 0.000 1.179 14 L CA -0.282 54.566 54.840 0.012 0.000 0.813 14 L CB 0.482 42.545 42.059 0.006 0.000 1.110 14 L HN -0.071 nan 8.230 nan 0.000 0.466 15 D N 1.415 121.822 120.400 0.012 0.000 2.453 15 D HA 0.270 4.909 4.640 -0.001 0.000 0.238 15 D C -1.906 174.400 176.300 0.011 0.000 1.088 15 D CA -2.068 51.939 54.000 0.013 0.000 0.854 15 D CB 1.764 42.573 40.800 0.015 0.000 1.076 15 D HN 0.076 nan 8.370 nan 0.000 0.533 16 P HA -0.049 nan 4.420 nan 0.000 0.221 16 P C 0.954 178.262 177.300 0.012 0.000 1.145 16 P CA 0.712 63.818 63.100 0.010 0.000 0.795 16 P CB 0.315 32.020 31.700 0.010 0.000 0.775 17 R N -0.785 119.724 120.500 0.014 0.000 2.317 17 R HA 0.090 4.429 4.340 -0.001 0.000 0.208 17 R C 1.060 177.374 176.300 0.022 0.000 0.914 17 R CA -0.011 56.099 56.100 0.017 0.000 1.060 17 R CB -0.123 30.187 30.300 0.016 0.000 1.015 17 R HN 0.373 nan 8.270 nan 0.000 0.498 18 Q N 2.503 122.315 119.800 0.020 0.000 2.286 18 Q HA 0.141 4.481 4.340 -0.001 0.000 0.267 18 Q C -2.256 173.762 176.000 0.032 0.000 1.028 18 Q CA -1.809 54.008 55.803 0.024 0.000 0.901 18 Q CB 0.896 29.642 28.738 0.014 0.000 1.183 18 Q HN -0.120 nan 8.270 nan 0.000 0.392 19 P HA 0.212 nan 4.420 nan 0.000 0.271 19 P C -0.129 177.208 177.300 0.061 0.000 1.216 19 P CA 0.564 63.728 63.100 0.107 0.000 0.776 19 P CB 0.912 32.726 31.700 0.189 0.000 0.881 20 G N 1.338 110.166 108.800 0.045 0.000 2.615 20 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 20 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 20 G C -0.792 174.047 174.900 -0.100 0.000 1.339 20 G CA -0.639 44.408 45.100 -0.088 0.000 0.884 20 G HN 0.777 nan 8.290 nan 0.000 0.559 21 R N 0.352 120.765 120.500 -0.145 0.000 2.404 21 R HA 0.538 4.877 4.340 -0.001 0.000 0.291 21 R C 0.173 176.422 176.300 -0.084 0.000 1.025 21 R CA -0.373 55.677 56.100 -0.083 0.000 0.991 21 R CB 0.530 30.793 30.300 -0.062 0.000 1.053 21 R HN 0.629 nan 8.270 nan 0.000 0.479 22 Q N 3.214 122.986 119.800 -0.047 0.000 2.230 22 Q HA 0.371 4.710 4.340 -0.001 0.000 0.253 22 Q C -0.855 175.133 176.000 -0.019 0.000 0.919 22 Q CA -0.561 55.225 55.803 -0.028 0.000 0.908 22 Q CB 1.966 30.695 28.738 -0.015 0.000 1.245 22 Q HN 0.449 nan 8.270 nan 0.000 0.437 23 L N 2.366 123.595 121.223 0.010 0.000 2.313 23 L HA 0.562 4.901 4.340 -0.001 0.000 0.283 23 L C -0.813 176.060 176.870 0.004 0.000 1.013 23 L CA -0.976 53.878 54.840 0.023 0.000 0.816 23 L CB 1.530 43.669 42.059 0.135 0.000 1.236 23 L HN 0.308 nan 8.230 nan 0.000 0.419 24 V N 2.562 122.418 119.914 -0.097 0.000 2.409 24 V HA 0.557 4.676 4.120 -0.001 0.000 0.291 24 V C 0.296 176.184 176.094 -0.344 0.000 1.020 24 V CA -0.566 61.638 62.300 -0.160 0.000 0.848 24 V CB 1.681 33.437 31.823 -0.112 0.000 0.990 24 V HN 0.859 nan 8.190 nan 0.000 0.430 25 A N 5.272 127.768 122.820 -0.541 0.000 2.301 25 A HA 0.803 5.122 4.320 -0.001 0.000 0.298 25 A C -0.842 176.482 177.584 -0.432 0.000 1.185 25 A CA -0.344 51.209 52.037 -0.807 0.000 0.830 25 A CB 0.758 18.776 19.000 -1.638 0.000 1.112 25 A HN 0.833 nan 8.150 nan 0.000 0.508 26 L N 2.815 123.829 121.223 -0.348 0.000 2.345 26 L HA 0.576 4.915 4.340 -0.001 0.000 0.274 26 L C -0.170 176.574 176.870 -0.209 0.000 0.999 26 L CA 0.202 54.903 54.840 -0.232 0.000 0.849 26 L CB 1.528 43.463 42.059 -0.207 0.000 1.220 26 L HN 0.509 nan 8.230 nan 0.000 0.422 27 S N 2.987 118.589 115.700 -0.162 0.000 2.437 27 S HA 0.895 5.364 4.470 -0.001 0.000 0.305 27 S C 0.096 174.624 174.600 -0.119 0.000 1.109 27 S CA 0.058 58.175 58.200 -0.138 0.000 1.099 27 S CB 0.820 63.979 63.200 -0.069 0.000 1.004 27 S HN 0.943 nan 8.310 nan 0.000 0.475 28 G N 2.322 111.024 108.800 -0.163 0.000 3.262 28 G HA2 0.851 4.810 3.960 -0.001 0.000 0.229 28 G HA3 0.851 4.810 3.960 -0.001 0.000 0.229 28 G C -1.056 173.728 174.900 -0.193 0.000 1.280 28 G CA -0.321 44.695 45.100 -0.140 0.000 0.951 28 G HN 0.990 nan 8.290 nan 0.000 0.589 29 A N -0.792 121.934 122.820 -0.156 0.000 2.479 29 A HA 0.890 5.209 4.320 -0.001 0.000 0.296 29 A C -2.936 174.565 177.584 -0.138 0.000 1.121 29 A CA -1.467 50.465 52.037 -0.174 0.000 0.743 29 A CB 1.367 20.309 19.000 -0.098 0.000 1.323 29 A HN 0.372 nan 8.150 nan 0.000 0.415 30 P HA 0.260 nan 4.420 nan 0.000 0.261 30 P C 0.924 178.206 177.300 -0.029 0.000 1.183 30 P CA 2.237 65.300 63.100 -0.062 0.000 0.761 30 P CB 0.465 32.157 31.700 -0.014 0.000 0.785 31 G N 2.659 111.440 108.800 -0.031 0.000 2.176 31 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 31 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 31 G C 1.099 175.986 174.900 -0.022 0.000 0.979 31 G CA 0.461 45.549 45.100 -0.020 0.000 0.641 31 G HN 0.593 nan 8.290 nan 0.000 0.530 32 S N -0.066 115.611 115.700 -0.038 0.000 2.489 32 S HA 0.374 4.843 4.470 -0.001 0.000 0.228 32 S C 2.183 176.766 174.600 -0.028 0.000 0.995 32 S CA 1.322 59.505 58.200 -0.029 0.000 0.934 32 S CB -0.066 63.107 63.200 -0.046 0.000 0.771 32 S HN 2.340 nan 8.310 nan 0.000 0.522 33 G N 2.949 111.724 108.800 -0.042 0.000 2.273 33 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.280 33 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.280 33 G C 0.626 175.484 174.900 -0.070 0.000 1.047 33 G CA 0.593 45.665 45.100 -0.046 0.000 0.869 33 G HN 0.797 nan 8.290 nan 0.000 0.502 34 K N -0.795 119.553 120.400 -0.087 0.000 2.152 34 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 34 K C 2.184 178.709 176.600 -0.124 0.000 1.048 34 K CA 1.783 57.998 56.287 -0.120 0.000 0.933 34 K CB -0.310 32.113 32.500 -0.128 0.000 0.721 34 K HN 0.250 nan 8.250 nan 0.000 0.447 35 S N 1.123 116.768 115.700 -0.091 0.000 2.447 35 S HA -0.096 4.374 4.470 -0.001 0.000 0.233 35 S C 1.876 176.424 174.600 -0.086 0.000 1.006 35 S CA 1.612 59.766 58.200 -0.078 0.000 0.957 35 S CB -0.375 62.796 63.200 -0.047 0.000 0.773 35 S HN 0.713 nan 8.310 nan 0.000 0.507 36 T N -0.597 113.903 114.554 -0.089 0.000 3.085 36 T HA 0.165 4.514 4.350 -0.001 0.000 0.263 36 T C 1.465 176.084 174.700 -0.135 0.000 1.127 36 T CA 0.321 62.370 62.100 -0.086 0.000 1.103 36 T CB -0.101 68.732 68.868 -0.057 0.000 0.921 36 T HN 0.239 nan 8.240 nan 0.000 0.510 37 L N 1.727 122.829 121.223 -0.201 0.000 2.362 37 L HA 0.305 4.645 4.340 -0.001 0.000 0.204 37 L C 2.621 179.325 176.870 -0.277 0.000 1.060 37 L CA 1.479 56.117 54.840 -0.336 0.000 0.827 37 L CB -0.434 41.309 42.059 -0.528 0.000 1.027 37 L HN 0.362 nan 8.230 nan 0.000 0.474 38 S N -0.651 114.922 115.700 -0.210 0.000 2.368 38 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 38 S C 1.809 176.332 174.600 -0.127 0.000 1.030 38 S CA 1.344 59.442 58.200 -0.169 0.000 0.999 38 S CB -0.922 62.196 63.200 -0.137 0.000 0.844 38 S HN 0.536 nan 8.310 nan 0.000 0.459 39 N N 2.912 121.551 118.700 -0.103 0.000 2.084 39 N HA 0.007 4.746 4.740 -0.001 0.000 0.190 39 N C -0.896 174.571 175.510 -0.072 0.000 1.030 39 N CA 1.632 54.639 53.050 -0.071 0.000 0.849 39 N CB -1.508 36.948 38.487 -0.052 0.000 1.012 39 N HN 0.385 nan 8.380 nan 0.000 0.423 40 P HA -0.064 nan 4.420 nan 0.000 0.218 40 P C 1.700 178.950 177.300 -0.084 0.000 1.149 40 P CA 0.503 63.556 63.100 -0.077 0.000 0.817 40 P CB 0.033 31.680 31.700 -0.088 0.000 0.785 41 L N -0.152 120.999 121.223 -0.120 0.000 2.056 41 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 41 L C 2.194 179.019 176.870 -0.075 0.000 1.078 41 L CA 1.924 56.698 54.840 -0.111 0.000 0.749 41 L CB -1.483 40.483 42.059 -0.155 0.000 0.901 41 L HN -0.123 nan 8.230 nan 0.000 0.433 42 A N -0.379 122.398 122.820 -0.071 0.000 1.908 42 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 42 A C 2.434 179.998 177.584 -0.034 0.000 1.181 42 A CA 1.909 53.917 52.037 -0.049 0.000 0.627 42 A CB -1.152 17.823 19.000 -0.042 0.000 0.818 42 A HN 0.586 nan 8.150 nan 0.000 0.445 43 A N -0.450 122.350 122.820 -0.034 0.000 1.929 43 A HA 0.275 4.594 4.320 -0.001 0.000 0.216 43 A C 2.458 180.031 177.584 -0.019 0.000 1.176 43 A CA 1.746 53.770 52.037 -0.023 0.000 0.628 43 A CB -0.848 18.139 19.000 -0.022 0.000 0.816 43 A HN 0.987 nan 8.150 nan 0.000 0.444 44 A N -0.237 122.568 122.820 -0.024 0.000 1.898 44 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 44 A C 2.146 179.722 177.584 -0.012 0.000 1.181 44 A CA 1.394 53.422 52.037 -0.016 0.000 0.620 44 A CB -0.524 18.466 19.000 -0.017 0.000 0.819 44 A HN 0.449 nan 8.150 nan 0.000 0.442 45 L N -0.515 120.696 121.223 -0.019 0.000 2.072 45 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 45 L C 2.843 179.707 176.870 -0.010 0.000 1.079 45 L CA 1.358 56.189 54.840 -0.015 0.000 0.752 45 L CB -0.415 41.631 42.059 -0.022 0.000 0.906 45 L HN 0.304 nan 8.230 nan 0.000 0.436 46 S N 0.169 115.862 115.700 -0.011 0.000 2.383 46 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 46 S C 2.096 176.694 174.600 -0.003 0.000 1.030 46 S CA 1.320 59.516 58.200 -0.006 0.000 1.002 46 S CB -0.365 62.831 63.200 -0.006 0.000 0.829 46 S HN 0.508 nan 8.310 nan 0.000 0.467 47 A N 0.543 123.361 122.820 -0.004 0.000 2.119 47 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 47 A C 1.747 179.332 177.584 0.001 0.000 1.153 47 A CA 0.803 52.839 52.037 -0.001 0.000 0.692 47 A CB -0.099 18.900 19.000 -0.001 0.000 0.799 47 A HN 0.319 nan 8.150 nan 0.000 0.458 48 Q N -1.237 118.563 119.800 -0.000 0.000 2.204 48 Q HA 0.250 4.589 4.340 -0.001 0.000 0.209 48 Q C 0.882 176.883 176.000 0.002 0.000 0.861 48 Q CA 0.556 56.360 55.803 0.002 0.000 0.971 48 Q CB 0.299 29.038 28.738 0.002 0.000 1.095 48 Q HN 0.893 nan 8.270 nan 0.000 0.486 49 G N 0.952 109.752 108.800 0.001 0.000 2.132 49 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.234 49 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.234 49 G C -0.021 174.880 174.900 0.001 0.000 0.989 49 G CA -0.162 44.939 45.100 0.002 0.000 0.676 49 G HN 0.339 nan 8.290 nan 0.000 0.522 50 L N 1.331 122.554 121.223 -0.001 0.000 2.387 50 L HA 0.337 4.676 4.340 -0.001 0.000 0.259 50 L C -2.259 174.608 176.870 -0.004 0.000 1.050 50 L CA -2.059 52.779 54.840 -0.003 0.000 0.922 50 L CB 1.806 43.863 42.059 -0.005 0.000 1.280 50 L HN -0.144 nan 8.230 nan 0.000 0.449 51 P HA 0.070 nan 4.420 nan 0.000 0.261 51 P C -0.669 176.629 177.300 -0.003 0.000 1.203 51 P CA 0.261 63.361 63.100 -0.001 0.000 0.767 51 P CB 0.865 32.567 31.700 0.004 0.000 0.785 52 A N 3.578 126.394 122.820 -0.007 0.000 2.401 52 A HA 0.742 5.062 4.320 -0.001 0.000 0.310 52 A C -0.455 177.124 177.584 -0.008 0.000 1.075 52 A CA -0.505 51.525 52.037 -0.013 0.000 0.746 52 A CB 1.562 20.547 19.000 -0.025 0.000 1.277 52 A HN 0.565 nan 8.150 nan 0.000 0.425 53 E N 0.260 120.455 120.200 -0.008 0.000 2.433 53 E HA 0.615 4.965 4.350 -0.001 0.000 0.278 53 E C -1.727 174.869 176.600 -0.007 0.000 0.976 53 E CA -0.912 55.490 56.400 0.004 0.000 0.793 53 E CB 1.708 31.428 29.700 0.033 0.000 1.311 53 E HN 0.306 nan 8.360 nan 0.000 0.460 54 V N 1.491 121.408 119.914 0.005 0.000 2.407 54 V HA 0.265 4.384 4.120 -0.001 0.000 0.278 54 V C -0.381 175.731 176.094 0.030 0.000 1.037 54 V CA -0.686 61.609 62.300 -0.008 0.000 0.900 54 V CB 1.297 33.110 31.823 -0.015 0.000 0.983 54 V HN 0.511 nan 8.190 nan 0.000 0.459 55 V N 8.186 128.085 119.914 -0.025 0.000 2.304 55 V HA 0.349 4.469 4.120 -0.001 0.000 0.278 55 V C -2.163 173.933 176.094 0.003 0.000 1.018 55 V CA -1.509 60.744 62.300 -0.079 0.000 0.814 55 V CB 1.363 33.024 31.823 -0.270 0.000 1.021 55 V HN 0.746 nan 8.190 nan 0.000 0.440 59 G N -0.064 108.946 108.800 0.350 0.000 2.586 59 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.215 59 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.215 59 G C 0.847 175.719 174.900 -0.047 0.000 1.128 59 G CA 0.402 45.618 45.100 0.193 0.000 0.774 59 G HN 0.192 nan 8.290 nan 0.000 0.543 60 F N -0.061 120.051 119.950 0.269 0.000 2.664 60 F HA 0.329 4.856 4.527 -0.001 0.000 0.303 60 F C 0.998 176.904 175.800 0.177 0.000 1.092 60 F CA -1.012 57.145 58.000 0.260 0.000 1.305 60 F CB -0.034 39.130 39.000 0.272 0.000 1.054 60 F HN 0.029 nan 8.300 nan 0.000 0.565 61 H N 0.871 119.930 119.070 -0.018 0.000 2.972 61 H HA 0.103 4.658 4.556 -0.001 0.000 0.343 61 H C 0.504 175.767 175.328 -0.109 0.000 1.054 61 H CA 0.195 55.992 56.048 -0.417 0.000 1.412 61 H CB 0.467 29.916 29.762 -0.521 0.000 1.385 61 H HN 0.001 nan 8.280 nan 0.000 0.600 62 L N 2.013 123.247 121.223 0.017 0.000 2.467 62 L HA 0.031 4.370 4.340 -0.001 0.000 0.270 62 L C 0.757 177.673 176.870 0.077 0.000 1.205 62 L CA -0.049 54.832 54.840 0.068 0.000 0.828 62 L CB 0.425 42.518 42.059 0.056 0.000 1.101 62 L HN 0.718 nan 8.230 nan 0.000 0.479 63 D N 0.442 120.885 120.400 0.072 0.000 2.362 63 D HA -0.004 4.636 4.640 -0.001 0.000 0.242 63 D C 1.049 177.379 176.300 0.049 0.000 1.132 63 D CA -0.255 53.783 54.000 0.063 0.000 0.907 63 D CB 0.781 41.608 40.800 0.046 0.000 1.195 63 D HN 0.358 nan 8.370 nan 0.000 0.429 64 N N 1.360 120.086 118.700 0.043 0.000 2.272 64 N HA -0.175 4.564 4.740 -0.001 0.000 0.185 64 N C 1.516 177.044 175.510 0.029 0.000 1.014 64 N CA 0.730 53.801 53.050 0.035 0.000 0.870 64 N CB -0.270 38.235 38.487 0.030 0.000 0.975 64 N HN 0.543 nan 8.380 nan 0.000 0.433 65 R N 0.321 120.838 120.500 0.028 0.000 2.235 65 R HA 0.083 4.423 4.340 -0.001 0.000 0.213 65 R C 1.567 177.883 176.300 0.028 0.000 1.059 65 R CA 0.677 56.791 56.100 0.024 0.000 0.997 65 R CB -0.239 30.073 30.300 0.020 0.000 0.884 65 R HN 0.199 nan 8.270 nan 0.000 0.462 66 L N 0.343 121.586 121.223 0.034 0.000 2.221 66 L HA 0.092 4.432 4.340 -0.001 0.000 0.202 66 L C 2.322 179.214 176.870 0.037 0.000 1.074 66 L CA 0.356 55.218 54.840 0.037 0.000 0.795 66 L CB -0.203 41.884 42.059 0.046 0.000 0.960 66 L HN 0.149 nan 8.230 nan 0.000 0.458 67 L N 0.021 121.266 121.223 0.037 0.000 2.093 67 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 67 L C 2.490 179.378 176.870 0.030 0.000 1.085 67 L CA 1.262 56.123 54.840 0.035 0.000 0.755 67 L CB -0.324 41.755 42.059 0.034 0.000 0.904 67 L HN 0.321 nan 8.230 nan 0.000 0.435 68 E N 0.543 120.759 120.200 0.027 0.000 2.031 68 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 68 E C -0.731 175.882 176.600 0.021 0.000 0.994 68 E CA 1.331 57.745 56.400 0.023 0.000 0.800 68 E CB -0.525 29.187 29.700 0.020 0.000 0.752 68 E HN 0.282 nan 8.360 nan 0.000 0.447 69 P HA -0.086 nan 4.420 nan 0.000 0.230 69 P C 0.373 177.686 177.300 0.022 0.000 1.158 69 P CA 1.078 64.191 63.100 0.020 0.000 0.769 69 P CB 0.037 31.749 31.700 0.021 0.000 0.807 70 R N -1.489 119.026 120.500 0.026 0.000 2.334 70 R HA 0.277 4.616 4.340 -0.001 0.000 0.216 70 R C 1.237 177.552 176.300 0.026 0.000 0.905 70 R CA 0.589 56.706 56.100 0.028 0.000 1.064 70 R CB -0.145 30.175 30.300 0.035 0.000 1.046 70 R HN 0.120 nan 8.270 nan 0.000 0.508 71 G N 1.074 109.888 108.800 0.023 0.000 2.148 71 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.254 71 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.254 71 G C 0.529 175.443 174.900 0.023 0.000 0.981 71 G CA 0.068 45.181 45.100 0.021 0.000 0.670 71 G HN 0.300 nan 8.290 nan 0.000 0.528 72 L N -0.558 120.681 121.223 0.027 0.000 2.592 72 L HA 0.312 4.651 4.340 -0.001 0.000 0.227 72 L C 2.509 179.396 176.870 0.029 0.000 1.127 72 L CA 0.068 54.926 54.840 0.030 0.000 0.884 72 L CB -0.036 42.046 42.059 0.037 0.000 1.065 72 L HN 0.272 nan 8.230 nan 0.000 0.457 73 L N 1.650 122.888 121.223 0.026 0.000 2.046 73 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 73 L C -0.441 176.444 176.870 0.025 0.000 1.077 73 L CA 2.080 56.936 54.840 0.026 0.000 0.747 73 L CB -1.184 40.889 42.059 0.023 0.000 0.896 73 L HN 0.136 nan 8.230 nan 0.000 0.432 74 P HA -0.089 nan 4.420 nan 0.000 0.234 74 P C 0.787 178.097 177.300 0.017 0.000 1.167 74 P CA 1.165 64.271 63.100 0.010 0.000 0.763 74 P CB -0.047 31.653 31.700 0.000 0.000 0.835 75 R N -0.626 119.891 120.500 0.029 0.000 2.546 75 R HA 0.163 4.503 4.340 -0.001 0.000 0.320 75 R C 0.599 176.934 176.300 0.058 0.000 1.021 75 R CA -0.430 55.693 56.100 0.040 0.000 1.088 75 R CB 0.133 30.455 30.300 0.036 0.000 1.278 75 R HN 0.055 nan 8.270 nan 0.000 0.557 76 K N 0.468 120.901 120.400 0.056 0.000 2.504 76 K HA -0.072 4.248 4.320 -0.001 0.000 0.278 76 K C 0.761 177.430 176.600 0.115 0.000 1.025 76 K CA 1.439 57.766 56.287 0.066 0.000 1.093 76 K CB 0.201 32.731 32.500 0.050 0.000 0.873 76 K HN 0.370 nan 8.250 nan 0.000 0.483 77 G N 2.051 110.937 108.800 0.143 0.000 2.352 77 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.204 77 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.204 77 G C 0.102 175.210 174.900 0.347 0.000 1.004 77 G CA -0.131 45.134 45.100 0.275 0.000 0.648 77 G HN 0.920 nan 8.290 nan 0.000 0.491 78 A N 1.306 124.239 122.820 0.188 0.000 2.406 78 A HA 0.650 4.969 4.320 -0.001 0.000 0.243 78 A C -0.196 177.397 177.584 0.016 0.000 1.082 78 A CA 0.100 52.190 52.037 0.088 0.000 0.786 78 A CB 0.478 19.500 19.000 0.037 0.000 1.029 78 A HN 0.103 nan 8.150 nan 0.000 0.495 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 1.122 178.507 177.300 0.142 0.000 1.150 79 P CA 1.663 64.362 63.100 -0.668 0.000 0.837 79 P CB 0.010 31.027 31.700 -1.139 0.000 0.786 80 E N -0.156 120.108 120.200 0.108 0.000 2.478 80 E HA -0.096 4.254 4.350 -0.001 0.000 0.198 80 E C 1.015 177.716 176.600 0.168 0.000 1.046 80 E CA 1.404 57.911 56.400 0.179 0.000 0.870 80 E CB -1.243 28.524 29.700 0.112 0.000 0.818 80 E HN 0.307 nan 8.360 nan 0.000 0.527 81 T N -2.112 112.527 114.554 0.142 0.000 3.107 81 T HA 0.193 4.542 4.350 -0.001 0.000 0.249 81 T C 0.121 174.755 174.700 -0.110 0.000 1.096 81 T CA -0.507 61.607 62.100 0.023 0.000 1.012 81 T CB -0.486 68.363 68.868 -0.032 0.000 0.977 81 T HN -0.032 nan 8.240 nan 0.000 0.527 82 F N 1.678 121.712 119.950 0.140 0.000 2.470 82 F HA 0.461 4.987 4.527 -0.001 0.000 0.329 82 F C 0.487 176.440 175.800 0.255 0.000 1.072 82 F CA -1.682 56.431 58.000 0.189 0.000 0.989 82 F CB 1.225 40.399 39.000 0.290 0.000 1.193 82 F HN -0.060 nan 8.300 nan 0.000 0.481 83 D N 2.501 123.161 120.400 0.433 0.000 2.498 83 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 83 D C 0.985 177.477 176.300 0.319 0.000 1.188 83 D CA 0.177 54.394 54.000 0.361 0.000 1.028 83 D CB -0.451 40.579 40.800 0.384 0.000 1.087 83 D HN 0.404 nan 8.370 nan 0.000 0.510 84 F N 2.795 122.799 119.950 0.090 0.000 2.095 84 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 84 F C 1.759 177.463 175.800 -0.161 0.000 1.104 84 F CA 1.500 59.363 58.000 -0.228 0.000 1.232 84 F CB 0.116 38.760 39.000 -0.593 0.000 0.987 84 F HN 0.236 nan 8.300 nan 0.000 0.475 85 E N 0.141 120.184 120.200 -0.261 0.000 2.110 85 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 85 E C 2.471 178.919 176.600 -0.254 0.000 0.988 85 E CA 1.308 57.516 56.400 -0.320 0.000 0.804 85 E CB -0.958 28.716 29.700 -0.043 0.000 0.745 85 E HN 0.525 nan 8.360 nan 0.000 0.458 86 G N -0.206 108.560 108.800 -0.056 0.000 2.402 86 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 86 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 86 G C 1.411 176.226 174.900 -0.141 0.000 1.162 86 G CA 0.526 45.683 45.100 0.095 0.000 0.777 86 G HN 0.281 nan 8.290 nan 0.000 0.539 87 F N 1.304 120.852 119.950 -0.670 0.000 2.134 87 F HA -0.051 4.475 4.527 -0.002 0.000 0.299 87 F C 2.716 178.083 175.800 -0.722 0.000 1.097 87 F CA 1.884 59.161 58.000 -1.206 0.000 1.264 87 F CB -0.513 37.969 39.000 -0.863 0.000 1.001 87 F HN 0.288 nan 8.300 nan 0.000 0.479 88 Q N 0.155 119.455 119.800 -0.834 0.000 2.096 88 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 88 Q C 2.429 178.141 176.000 -0.480 0.000 0.982 88 Q CA 1.782 57.093 55.803 -0.820 0.000 0.850 88 Q CB -0.177 28.002 28.738 -0.933 0.000 0.901 88 Q HN 0.401 nan 8.270 nan 0.000 0.422 89 R N -0.094 120.220 120.500 -0.311 0.000 2.096 89 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 89 R C 2.426 178.661 176.300 -0.108 0.000 1.127 89 R CA 1.235 57.267 56.100 -0.113 0.000 0.968 89 R CB -0.378 29.893 30.300 -0.047 0.000 0.861 89 R HN 0.298 nan 8.270 nan 0.000 0.440 90 L N 0.580 121.690 121.223 -0.188 0.000 2.017 90 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 90 L C 2.113 178.852 176.870 -0.220 0.000 1.073 90 L CA 1.726 56.492 54.840 -0.124 0.000 0.745 90 L CB -0.683 41.339 42.059 -0.061 0.000 0.894 90 L HN 0.148 nan 8.230 nan 0.000 0.432 91 C N -0.172 118.858 119.300 -0.449 0.000 2.401 91 C HA -0.194 4.265 4.460 -0.001 0.000 0.276 91 C C 2.664 177.454 174.990 -0.332 0.000 1.233 91 C CA 0.923 59.678 59.018 -0.438 0.000 1.753 91 C CB -1.515 25.832 27.740 -0.654 0.000 2.029 91 C HN 0.635 nan 8.230 nan 0.000 0.478 92 H N 0.519 119.465 119.070 -0.208 0.000 2.353 92 H HA -0.054 4.501 4.556 -0.001 0.000 0.300 92 H C 2.458 177.741 175.328 -0.075 0.000 1.090 92 H CA 1.863 57.831 56.048 -0.134 0.000 1.327 92 H CB -0.691 28.992 29.762 -0.131 0.000 1.383 92 H HN 0.515 nan 8.280 nan 0.000 0.508 93 A N 1.057 123.904 122.820 0.044 0.000 1.933 93 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 93 A C 2.677 180.278 177.584 0.027 0.000 1.175 93 A CA 0.827 52.893 52.037 0.047 0.000 0.628 93 A CB -0.841 18.188 19.000 0.049 0.000 0.814 93 A HN 0.282 nan 8.150 nan 0.000 0.444 94 L N -0.605 120.609 121.223 -0.016 0.000 2.191 94 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 94 L C 2.595 179.436 176.870 -0.050 0.000 1.103 94 L CA 1.806 56.629 54.840 -0.029 0.000 0.769 94 L CB -0.339 41.684 42.059 -0.061 0.000 0.908 94 L HN 0.501 nan 8.230 nan 0.000 0.438 95 K N -0.915 119.440 120.400 -0.074 0.000 2.025 95 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 95 K C 1.712 178.125 176.600 -0.310 0.000 1.049 95 K CA 1.344 57.514 56.287 -0.196 0.000 0.933 95 K CB 0.097 32.482 32.500 -0.192 0.000 0.714 95 K HN 0.353 nan 8.250 nan 0.000 0.438 96 H N -0.745 118.337 119.070 0.020 0.000 3.170 96 H HA 0.200 4.755 4.556 -0.001 0.000 0.264 96 H C -0.039 175.300 175.328 0.018 0.000 1.113 96 H CA -0.166 55.892 56.048 0.017 0.000 1.194 96 H CB 0.786 30.556 29.762 0.013 0.000 1.553 96 H HN 0.163 nan 8.280 nan 0.000 0.538 97 Q N 1.166 121.036 119.800 0.116 0.000 2.293 97 Q HA 0.062 4.401 4.340 -0.001 0.000 0.251 97 Q C 1.064 177.105 176.000 0.067 0.000 0.930 97 Q CA -0.109 55.745 55.803 0.084 0.000 0.893 97 Q CB 1.814 30.594 28.738 0.070 0.000 1.215 97 Q HN 0.249 nan 8.270 nan 0.000 0.425 98 E N 1.277 121.514 120.200 0.062 0.000 2.072 98 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 98 E C 0.236 176.866 176.600 0.051 0.000 0.982 98 E CA 0.936 57.367 56.400 0.052 0.000 0.803 98 E CB 0.343 30.070 29.700 0.045 0.000 0.755 98 E HN 0.360 nan 8.360 nan 0.000 0.453 99 R N 0.034 120.567 120.500 0.056 0.000 2.532 99 R HA 0.419 4.758 4.340 -0.001 0.000 0.297 99 R C -1.642 174.705 176.300 0.079 0.000 0.984 99 R CA -0.289 55.849 56.100 0.063 0.000 0.884 99 R CB 1.653 31.984 30.300 0.052 0.000 1.182 99 R HN -0.200 nan 8.270 nan 0.000 0.442 100 V N 6.088 126.066 119.914 0.107 0.000 2.569 100 V HA 0.395 4.514 4.120 -0.001 0.000 0.301 100 V C -0.159 176.060 176.094 0.208 0.000 1.044 100 V CA -0.927 61.459 62.300 0.142 0.000 0.874 100 V CB 1.787 33.692 31.823 0.137 0.000 1.002 100 V HN 0.652 nan 8.190 nan 0.000 0.424 101 I N 5.839 126.510 120.570 0.170 0.000 2.428 101 I HA 0.476 4.645 4.170 -0.001 0.000 0.289 101 I C -0.211 176.056 176.117 0.251 0.000 1.019 101 I CA -0.074 61.311 61.300 0.143 0.000 1.351 101 I CB 0.857 38.895 38.000 0.063 0.000 1.412 101 I HN 0.855 nan 8.210 nan 0.000 0.513 102 Y N 5.855 126.204 120.300 0.080 0.000 2.638 102 Y HA 0.769 5.318 4.550 -0.001 0.000 0.335 102 Y C -3.214 172.699 175.900 0.021 0.000 1.155 102 Y CA -2.629 55.528 58.100 0.094 0.000 1.046 102 Y CB 1.134 39.721 38.460 0.210 0.000 1.303 102 Y HN 0.291 nan 8.280 nan 0.000 0.460 103 P HA 0.457 nan 4.420 nan 0.000 0.282 103 P C -1.231 176.084 177.300 0.025 0.000 1.259 103 P CA -0.361 62.689 63.100 -0.083 0.000 0.826 103 P CB 2.188 33.779 31.700 -0.181 0.000 1.064 104 L N 1.543 122.766 121.223 0.001 0.000 2.365 104 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 104 L C -0.059 176.890 176.870 0.131 0.000 1.000 104 L CA -1.015 53.876 54.840 0.085 0.000 0.819 104 L CB 1.536 43.596 42.059 0.002 0.000 1.284 104 L HN 0.273 nan 8.230 nan 0.000 0.418 105 F N 2.665 122.642 119.950 0.045 0.000 2.438 105 F HA 0.178 4.705 4.527 -0.001 0.000 0.356 105 F C 0.387 176.179 175.800 -0.013 0.000 1.099 105 F CA -0.411 57.602 58.000 0.022 0.000 1.185 105 F CB 0.695 39.742 39.000 0.079 0.000 1.115 105 F HN 0.357 nan 8.300 nan 0.000 0.526 106 D N 5.143 125.179 120.400 -0.607 0.000 2.428 106 D HA 0.150 4.789 4.640 -0.001 0.000 0.221 106 D C 1.109 176.986 176.300 -0.706 0.000 1.123 106 D CA -0.070 53.639 54.000 -0.485 0.000 0.869 106 D CB 0.908 41.512 40.800 -0.326 0.000 1.032 106 D HN 0.479 nan 8.370 nan 0.000 0.506 107 R N 2.481 122.738 120.500 -0.405 0.000 2.081 107 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 107 R C 2.188 178.353 176.300 -0.225 0.000 1.131 107 R CA 1.419 57.361 56.100 -0.264 0.000 0.960 107 R CB -0.992 29.265 30.300 -0.072 0.000 0.856 107 R HN 0.652 nan 8.270 nan 0.000 0.436 108 A N 0.535 123.248 122.820 -0.179 0.000 1.930 108 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 108 A C 2.156 179.676 177.584 -0.106 0.000 1.175 108 A CA 1.391 53.367 52.037 -0.102 0.000 0.627 108 A CB -0.320 18.636 19.000 -0.073 0.000 0.815 108 A HN 0.358 nan 8.150 nan 0.000 0.443 109 R N -1.531 118.861 120.500 -0.179 0.000 2.312 109 R HA 0.041 4.381 4.340 -0.001 0.000 0.205 109 R C -0.060 176.124 176.300 -0.193 0.000 0.904 109 R CA 0.562 56.568 56.100 -0.157 0.000 1.052 109 R CB 0.135 30.343 30.300 -0.154 0.000 1.014 109 R HN 0.446 nan 8.270 nan 0.000 0.503 110 D N 1.407 121.624 120.400 -0.304 0.000 2.751 110 D HA -0.167 4.472 4.640 -0.001 0.000 0.233 110 D C -0.647 175.493 176.300 -0.267 0.000 1.149 110 D CA 0.905 54.739 54.000 -0.277 0.000 0.682 110 D CB -1.080 39.689 40.800 -0.053 0.000 1.068 110 D HN 0.516 nan 8.370 nan 0.000 0.429 111 I N -4.284 115.999 120.570 -0.479 0.000 2.969 111 I HA 0.824 4.993 4.170 -0.001 0.000 0.307 111 I C -0.430 175.495 176.117 -0.320 0.000 1.149 111 I CA -1.361 59.784 61.300 -0.258 0.000 1.008 111 I CB 2.274 40.188 38.000 -0.142 0.000 1.232 111 I HN -0.004 nan 8.210 nan 0.000 0.435 112 A N 5.332 128.168 122.820 0.028 0.000 2.260 112 A HA 0.741 5.060 4.320 -0.001 0.000 0.308 112 A C -0.486 177.099 177.584 0.002 0.000 1.254 112 A CA -0.525 51.586 52.037 0.122 0.000 0.874 112 A CB 0.295 19.438 19.000 0.238 0.000 1.153 112 A HN 0.664 nan 8.150 nan 0.000 0.527 113 I N 2.911 123.463 120.570 -0.030 0.000 2.304 113 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 113 I C 0.893 176.976 176.117 -0.056 0.000 1.018 113 I CA -0.145 61.124 61.300 -0.052 0.000 1.260 113 I CB 1.411 39.369 38.000 -0.070 0.000 1.390 113 I HN 0.716 nan 8.210 nan 0.000 0.475 114 A N 4.590 127.380 122.820 -0.050 0.000 2.407 114 A HA 0.540 4.859 4.320 -0.001 0.000 0.248 114 A C 1.180 178.730 177.584 -0.056 0.000 1.082 114 A CA 0.462 52.467 52.037 -0.054 0.000 0.785 114 A CB 0.129 19.110 19.000 -0.032 0.000 1.020 114 A HN 1.195 nan 8.150 nan 0.000 0.489 115 G N -0.088 108.674 108.800 -0.064 0.000 2.137 115 G HA2 0.072 4.032 3.960 -0.001 0.000 0.237 115 G HA3 0.072 4.032 3.960 -0.001 0.000 0.237 115 G C 0.769 175.611 174.900 -0.098 0.000 1.002 115 G CA 0.798 45.860 45.100 -0.062 0.000 0.702 115 G HN 1.924 nan 8.290 nan 0.000 0.515 116 A N -1.333 121.398 122.820 -0.148 0.000 2.095 116 A HA 0.835 5.154 4.320 -0.001 0.000 0.212 116 A C 1.351 178.798 177.584 -0.228 0.000 1.162 116 A CA 1.736 53.678 52.037 -0.158 0.000 0.753 116 A CB 0.205 19.123 19.000 -0.136 0.000 0.840 116 A HN 2.193 nan 8.150 nan 0.000 0.468 117 A N -0.815 121.768 122.820 -0.395 0.000 2.566 117 A HA 0.709 5.028 4.320 -0.001 0.000 0.292 117 A C -0.920 176.419 177.584 -0.408 0.000 1.112 117 A CA -0.450 51.283 52.037 -0.506 0.000 0.707 117 A CB 1.163 19.623 19.000 -0.899 0.000 1.302 117 A HN 0.185 nan 8.150 nan 0.000 0.409 118 E N 0.630 120.748 120.200 -0.135 0.000 2.290 118 E HA 0.534 4.884 4.350 -0.001 0.000 0.274 118 E C -1.791 174.925 176.600 0.193 0.000 0.889 118 E CA -0.540 55.902 56.400 0.071 0.000 0.760 118 E CB 2.111 31.831 29.700 0.034 0.000 1.206 118 E HN 0.448 nan 8.360 nan 0.000 0.419 119 V N 3.432 123.505 119.914 0.265 0.000 2.406 119 V HA 0.497 4.616 4.120 -0.001 0.000 0.272 119 V C 0.782 176.940 176.094 0.107 0.000 1.043 119 V CA -0.177 62.227 62.300 0.173 0.000 0.915 119 V CB 1.042 32.948 31.823 0.137 0.000 0.988 119 V HN 0.713 nan 8.190 nan 0.000 0.466 120 G N 5.024 113.870 108.800 0.076 0.000 2.511 120 G HA2 0.533 4.493 3.960 -0.001 0.000 0.316 120 G HA3 0.533 4.493 3.960 -0.001 0.000 0.316 120 G C -1.784 173.141 174.900 0.043 0.000 1.210 120 G CA -1.329 43.803 45.100 0.054 0.000 0.969 120 G HN 0.542 nan 8.290 nan 0.000 0.492 121 P HA -0.072 nan 4.420 nan 0.000 0.222 121 P C 1.508 178.823 177.300 0.025 0.000 1.147 121 P CA 0.958 64.077 63.100 0.031 0.000 0.790 121 P CB 0.244 31.962 31.700 0.030 0.000 0.780 122 E N -0.573 119.641 120.200 0.024 0.000 2.274 122 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 122 E C 0.432 177.042 176.600 0.017 0.000 0.996 122 E CA 0.221 56.632 56.400 0.019 0.000 0.840 122 E CB -1.173 28.538 29.700 0.018 0.000 0.772 122 E HN 0.122 nan 8.360 nan 0.000 0.491 123 C N 2.331 121.643 119.300 0.020 0.000 2.566 123 C HA 0.304 4.763 4.460 -0.001 0.000 0.393 123 C C 1.435 176.430 174.990 0.008 0.000 1.309 123 C CA -0.466 58.561 59.018 0.016 0.000 1.801 123 C CB -0.477 27.278 27.740 0.024 0.000 2.493 123 C HN 0.316 nan 8.230 nan 0.000 0.575 124 R N 3.386 123.887 120.500 0.001 0.000 2.279 124 R HA 0.239 4.578 4.340 -0.001 0.000 0.195 124 R C -0.436 175.856 176.300 -0.013 0.000 0.905 124 R CA 0.322 56.419 56.100 -0.004 0.000 1.044 124 R CB 0.447 30.746 30.300 -0.001 0.000 1.056 124 R HN 0.568 nan 8.270 nan 0.000 0.535 125 V N 1.067 120.972 119.914 -0.015 0.000 2.623 125 V HA 0.488 4.607 4.120 -0.001 0.000 0.304 125 V C -0.837 175.238 176.094 -0.031 0.000 1.054 125 V CA -1.099 61.186 62.300 -0.025 0.000 0.882 125 V CB 1.709 33.516 31.823 -0.026 0.000 1.002 125 V HN 0.139 nan 8.190 nan 0.000 0.424 126 A N 6.073 128.868 122.820 -0.042 0.000 2.260 126 A HA 0.827 5.147 4.320 -0.001 0.000 0.314 126 A C -0.480 177.052 177.584 -0.087 0.000 1.257 126 A CA -0.401 51.602 52.037 -0.057 0.000 0.871 126 A CB 0.303 19.265 19.000 -0.064 0.000 1.166 126 A HN 0.804 nan 8.150 nan 0.000 0.522 127 I N 4.481 124.994 120.570 -0.094 0.000 2.291 127 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 127 I C -0.551 175.477 176.117 -0.148 0.000 1.050 127 I CA -0.374 60.845 61.300 -0.133 0.000 1.245 127 I CB 0.647 38.576 38.000 -0.118 0.000 1.405 127 I HN 0.409 nan 8.210 nan 0.000 0.478 128 I N 6.906 127.343 120.570 -0.221 0.000 2.325 128 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 128 I C 0.431 176.416 176.117 -0.219 0.000 1.019 128 I CA -0.391 60.792 61.300 -0.195 0.000 1.302 128 I CB 0.894 38.735 38.000 -0.265 0.000 1.401 128 I HN 0.656 nan 8.210 nan 0.000 0.485 129 E N 5.392 125.517 120.200 -0.125 0.000 2.187 129 E HA 0.825 5.174 4.350 -0.001 0.000 0.268 129 E C -0.481 176.037 176.600 -0.136 0.000 0.896 129 E CA -0.835 55.478 56.400 -0.144 0.000 0.766 129 E CB 2.419 32.046 29.700 -0.122 0.000 1.142 129 E HN 0.720 nan 8.360 nan 0.000 0.408 130 G N 1.648 110.333 108.800 -0.192 0.000 2.488 130 G HA2 0.081 4.040 3.960 -0.001 0.000 0.301 130 G HA3 0.081 4.040 3.960 -0.001 0.000 0.301 130 G C -0.425 174.246 174.900 -0.380 0.000 1.339 130 G CA -0.693 44.236 45.100 -0.285 0.000 0.803 130 G HN 0.423 nan 8.290 nan 0.000 0.482 131 N N -1.142 117.171 118.700 -0.644 0.000 2.415 131 N HA 0.055 4.794 4.740 -0.001 0.000 0.176 131 N C 0.056 174.951 175.510 -1.025 0.000 1.042 131 N CA 0.875 53.381 53.050 -0.905 0.000 0.902 131 N CB 0.238 37.961 38.487 -1.272 0.000 0.986 131 N HN 0.443 nan 8.380 nan 0.000 0.447 132 Y N 0.300 120.305 120.300 -0.493 0.000 2.736 132 Y HA 0.395 4.944 4.550 -0.001 0.000 0.293 132 Y C 1.238 177.154 175.900 0.027 0.000 1.062 132 Y CA -0.297 57.474 58.100 -0.549 0.000 1.247 132 Y CB -0.105 37.508 38.460 -1.410 0.000 1.200 132 Y HN -0.125 nan 8.280 nan 0.000 0.552 133 L N -0.255 121.097 121.223 0.215 0.000 2.529 133 L HA 0.178 4.517 4.340 -0.001 0.000 0.223 133 L C 0.558 177.764 176.870 0.560 0.000 1.113 133 L CA 0.692 55.819 54.840 0.479 0.000 0.861 133 L CB 0.374 42.538 42.059 0.175 0.000 1.012 133 L HN 0.277 nan 8.230 nan 0.000 0.461 134 L N -0.457 120.991 121.223 0.374 0.000 3.186 134 L HA 0.281 4.620 4.340 -0.001 0.000 0.317 134 L C -0.926 176.134 176.870 0.317 0.000 1.296 134 L CA -0.224 54.807 54.840 0.319 0.000 0.870 134 L CB 0.912 43.096 42.059 0.207 0.000 1.302 134 L HN -0.042 nan 8.230 nan 0.000 0.590 135 F N 0.917 120.972 119.950 0.174 0.000 2.402 135 F HA 0.351 4.878 4.527 0.000 0.000 0.355 135 F C 0.496 176.363 175.800 0.113 0.000 1.123 135 F CA -0.895 57.172 58.000 0.111 0.000 1.021 135 F CB 1.085 40.123 39.000 0.062 0.000 1.160 135 F HN -0.052 nan 8.300 nan 0.000 0.451 136 D N 5.334 125.517 120.400 -0.362 0.000 2.551 136 D HA 0.461 5.100 4.640 -0.001 0.000 0.223 136 D C -0.818 175.205 176.300 -0.461 0.000 1.144 136 D CA 0.359 54.186 54.000 -0.289 0.000 1.025 136 D CB -0.062 40.632 40.800 -0.177 0.000 1.085 136 D HN 0.619 nan 8.370 nan 0.000 0.506 137 A N 2.854 125.464 122.820 -0.349 0.000 2.587 137 A HA 0.678 4.997 4.320 -0.001 0.000 0.293 137 A C -2.778 174.781 177.584 -0.042 0.000 1.087 137 A CA -1.562 50.347 52.037 -0.214 0.000 0.692 137 A CB 1.255 20.119 19.000 -0.227 0.000 1.291 137 A HN 0.169 nan 8.150 nan 0.000 0.407 138 P HA 0.283 nan 4.420 nan 0.000 0.264 138 P C 1.194 178.345 177.300 -0.248 0.000 1.183 138 P CA 2.315 65.355 63.100 -0.101 0.000 0.763 138 P CB 0.659 32.309 31.700 -0.083 0.000 0.807 139 G N 2.032 110.633 108.800 -0.332 0.000 4.039 139 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.220 139 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.220 139 G C 1.026 175.577 174.900 -0.581 0.000 1.391 139 G CA 0.262 44.920 45.100 -0.736 0.000 0.920 139 G HN 0.487 nan 8.290 nan 0.000 0.599 140 W N 2.237 123.254 121.300 -0.471 0.000 2.342 140 W HA 0.013 4.672 4.660 -0.002 0.000 0.297 140 W C 2.945 179.511 176.519 0.078 0.000 1.213 140 W CA 1.961 59.292 57.345 -0.022 0.000 1.251 140 W CB -0.238 29.331 29.460 0.182 0.000 1.136 140 W HN 0.647 nan 8.180 nan 0.000 0.526 141 R N 0.034 120.642 120.500 0.180 0.000 2.235 141 R HA -0.064 4.275 4.340 -0.001 0.000 0.213 141 R C 0.965 177.291 176.300 0.042 0.000 1.059 141 R CA 1.652 57.814 56.100 0.102 0.000 0.997 141 R CB -0.672 29.640 30.300 0.020 0.000 0.884 141 R HN 0.063 nan 8.270 nan 0.000 0.462 142 D N 1.137 121.552 120.400 0.027 0.000 2.347 142 D HA 0.000 4.640 4.640 -0.001 0.000 0.215 142 D C 1.802 178.024 176.300 -0.131 0.000 0.976 142 D CA 0.572 54.557 54.000 -0.025 0.000 0.884 142 D CB 0.109 40.918 40.800 0.015 0.000 0.915 142 D HN 0.283 nan 8.370 nan 0.000 0.526 143 L N 0.203 121.343 121.223 -0.139 0.000 2.217 143 L HA -0.098 4.241 4.340 -0.001 0.000 0.211 143 L C 2.465 178.741 176.870 -0.990 0.000 1.107 143 L CA 0.886 55.405 54.840 -0.535 0.000 0.783 143 L CB -0.435 41.470 42.059 -0.256 0.000 0.919 143 L HN 0.017 nan 8.230 nan 0.000 0.442 144 T N -0.353 113.914 114.554 -0.478 0.000 2.929 144 T HA -0.120 4.229 4.350 -0.001 0.000 0.271 144 T C 1.769 176.271 174.700 -0.331 0.000 1.085 144 T CA 1.207 63.083 62.100 -0.373 0.000 1.125 144 T CB 0.034 68.910 68.868 0.014 0.000 0.874 144 T HN 0.426 nan 8.240 nan 0.000 0.494 145 A N 0.317 122.959 122.820 -0.297 0.000 2.119 145 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 145 A C 2.102 179.552 177.584 -0.223 0.000 1.153 145 A CA 0.777 52.705 52.037 -0.183 0.000 0.692 145 A CB -0.424 18.503 19.000 -0.121 0.000 0.799 145 A HN 0.661 nan 8.150 nan 0.000 0.458 146 I N -2.264 118.029 120.570 -0.463 0.000 2.852 146 I HA -0.075 4.094 4.170 -0.001 0.000 0.264 146 I C 0.595 176.628 176.117 -0.140 0.000 1.179 146 I CA -0.183 60.869 61.300 -0.412 0.000 1.480 146 I CB -0.130 37.414 38.000 -0.760 0.000 1.111 146 I HN 0.413 nan 8.210 nan 0.000 0.441 147 W N 2.504 123.770 121.300 -0.057 0.000 2.190 147 W HA 0.038 4.697 4.660 -0.001 0.000 0.330 147 W C 1.074 177.573 176.519 -0.033 0.000 1.299 147 W CA -1.045 56.271 57.345 -0.047 0.000 1.215 147 W CB 0.685 30.132 29.460 -0.022 0.000 1.147 147 W HN -0.019 nan 8.180 nan 0.000 0.563 148 D N 1.059 121.591 120.400 0.220 0.000 2.216 148 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 148 D C 0.115 176.475 176.300 0.100 0.000 0.960 148 D CA 1.040 55.108 54.000 0.113 0.000 0.861 148 D CB 0.512 41.349 40.800 0.061 0.000 0.985 148 D HN -0.011 nan 8.370 nan 0.000 0.493 149 V N 0.623 120.594 119.914 0.095 0.000 2.888 149 V HA 0.353 4.472 4.120 -0.001 0.000 0.309 149 V C -0.490 175.622 176.094 0.029 0.000 1.114 149 V CA -0.865 61.469 62.300 0.056 0.000 0.940 149 V CB 2.223 34.056 31.823 0.016 0.000 1.021 149 V HN 0.106 nan 8.190 nan 0.000 0.426 150 S N 4.280 120.003 115.700 0.038 0.000 2.526 150 S HA 0.879 5.348 4.470 -0.001 0.000 0.293 150 S C -1.108 173.483 174.600 -0.014 0.000 1.092 150 S CA -0.674 57.514 58.200 -0.019 0.000 0.980 150 S CB 1.765 65.026 63.200 0.102 0.000 1.048 150 S HN 0.553 nan 8.310 nan 0.000 0.483 151 I N 2.282 122.815 120.570 -0.063 0.000 2.466 151 I HA 0.501 4.670 4.170 -0.001 0.000 0.289 151 I C -0.071 176.029 176.117 -0.028 0.000 1.026 151 I CA -0.715 60.567 61.300 -0.030 0.000 1.078 151 I CB 2.095 40.062 38.000 -0.056 0.000 1.249 151 I HN 0.706 nan 8.210 nan 0.000 0.429 152 R N 5.987 126.500 120.500 0.022 0.000 2.294 152 R HA 0.481 4.820 4.340 -0.001 0.000 0.319 152 R C -1.305 175.032 176.300 0.062 0.000 0.984 152 R CA -0.763 55.353 56.100 0.027 0.000 0.861 152 R CB 1.270 31.596 30.300 0.044 0.000 1.104 152 R HN 0.527 nan 8.270 nan 0.000 0.451 153 L N 4.145 125.387 121.223 0.032 0.000 2.295 153 L HA 0.297 4.636 4.340 -0.001 0.000 0.288 153 L C -0.756 176.161 176.870 0.078 0.000 1.079 153 L CA 0.069 54.956 54.840 0.079 0.000 0.830 153 L CB 0.858 42.914 42.059 -0.006 0.000 1.200 153 L HN 0.649 nan 8.230 nan 0.000 0.438 154 E N 3.795 124.065 120.200 0.117 0.000 2.081 154 E HA 0.531 4.880 4.350 -0.001 0.000 0.281 154 E C -1.514 175.125 176.600 0.066 0.000 0.986 154 E CA -0.285 56.157 56.400 0.070 0.000 0.796 154 E CB 0.939 30.671 29.700 0.054 0.000 1.085 154 E HN 0.448 nan 8.360 nan 0.000 0.398 155 V N 6.887 126.827 119.914 0.044 0.000 2.483 155 V HA 0.413 4.533 4.120 -0.001 0.000 0.297 155 V C -1.915 174.194 176.094 0.025 0.000 1.027 155 V CA -1.740 60.582 62.300 0.038 0.000 0.855 155 V CB 1.452 33.297 31.823 0.035 0.000 0.995 155 V HN 0.766 nan 8.190 nan 0.000 0.424 159 D N 0.958 121.374 120.400 0.026 0.000 2.149 159 D HA -0.012 4.628 4.640 -0.001 0.000 0.201 159 D C 1.918 178.236 176.300 0.030 0.000 0.972 159 D CA 1.173 55.190 54.000 0.028 0.000 0.835 159 D CB -0.170 40.645 40.800 0.025 0.000 0.966 159 D HN 0.494 nan 8.370 nan 0.000 0.476 160 L N 0.768 122.007 121.223 0.028 0.000 2.042 160 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 160 L C 2.478 179.372 176.870 0.040 0.000 1.076 160 L CA 1.195 56.051 54.840 0.027 0.000 0.749 160 L CB -0.308 41.764 42.059 0.021 0.000 0.893 160 L HN 0.048 nan 8.230 nan 0.000 0.432 161 E N 0.212 120.438 120.200 0.042 0.000 2.031 161 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 161 E C 2.252 178.890 176.600 0.063 0.000 0.994 161 E CA 1.195 57.626 56.400 0.052 0.000 0.800 161 E CB -0.038 29.689 29.700 0.044 0.000 0.752 161 E HN 0.441 nan 8.360 nan 0.000 0.447 162 A N 1.221 124.075 122.820 0.057 0.000 1.940 162 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 162 A C 2.130 179.751 177.584 0.063 0.000 1.176 162 A CA 1.545 53.621 52.037 0.065 0.000 0.631 162 A CB -0.471 18.562 19.000 0.055 0.000 0.814 162 A HN 0.187 nan 8.150 nan 0.000 0.446 163 R N -0.842 119.687 120.500 0.048 0.000 2.090 163 R HA 0.082 4.421 4.340 -0.001 0.000 0.228 163 R C 1.991 178.311 176.300 0.034 0.000 1.110 163 R CA 1.108 57.227 56.100 0.032 0.000 0.973 163 R CB -0.412 29.899 30.300 0.018 0.000 0.869 163 R HN 0.497 nan 8.270 nan 0.000 0.440 164 L N 0.214 121.477 121.223 0.067 0.000 2.093 164 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 164 L C 2.345 179.348 176.870 0.223 0.000 1.085 164 L CA 0.802 55.718 54.840 0.127 0.000 0.755 164 L CB -0.307 41.858 42.059 0.176 0.000 0.904 164 L HN -0.008 nan 8.230 nan 0.000 0.435 165 V N -0.552 119.464 119.914 0.170 0.000 2.358 165 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 165 V C 2.463 178.652 176.094 0.159 0.000 1.047 165 V CA 1.717 64.119 62.300 0.171 0.000 1.035 165 V CB -0.420 31.451 31.823 0.080 0.000 0.658 165 V HN 0.421 nan 8.190 nan 0.000 0.452 166 Q N 0.559 120.421 119.800 0.103 0.000 2.135 166 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 166 Q C 2.254 178.267 176.000 0.022 0.000 0.981 166 Q CA 2.181 58.026 55.803 0.070 0.000 0.856 166 Q CB -0.480 28.284 28.738 0.043 0.000 0.902 166 Q HN 0.602 nan 8.270 nan 0.000 0.425 167 R N -1.321 119.150 120.500 -0.049 0.000 2.083 167 R HA -0.178 4.162 4.340 -0.001 0.000 0.237 167 R C 1.777 177.904 176.300 -0.287 0.000 1.137 167 R CA 1.971 57.926 56.100 -0.242 0.000 0.951 167 R CB -0.606 29.443 30.300 -0.419 0.000 0.851 167 R HN 0.407 nan 8.270 nan 0.000 0.434 168 W N 0.324 121.644 121.300 0.033 0.000 2.518 168 W HA 0.070 4.730 4.660 -0.001 0.000 0.273 168 W C 1.851 178.421 176.519 0.084 0.000 1.247 168 W CA 0.166 57.550 57.345 0.065 0.000 1.288 168 W CB 0.026 29.505 29.460 0.032 0.000 1.107 168 W HN 0.097 nan 8.180 nan 0.000 0.586 169 L N -0.115 121.242 121.223 0.225 0.000 2.056 169 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 169 L C 1.909 178.851 176.870 0.121 0.000 1.078 169 L CA 1.123 56.060 54.840 0.162 0.000 0.749 169 L CB -0.672 41.469 42.059 0.136 0.000 0.901 169 L HN -0.125 nan 8.230 nan 0.000 0.433 170 D N -1.080 119.369 120.400 0.081 0.000 2.182 170 D HA -0.231 4.409 4.640 -0.001 0.000 0.201 170 D C 1.942 178.304 176.300 0.102 0.000 0.986 170 D CA 1.192 55.224 54.000 0.053 0.000 0.847 170 D CB -0.243 40.554 40.800 -0.004 0.000 0.942 170 D HN 0.400 nan 8.370 nan 0.000 0.467 171 H N -0.742 118.326 119.070 -0.004 0.000 2.559 171 H HA 0.062 4.618 4.556 -0.001 0.000 0.273 171 H C 1.019 176.393 175.328 0.076 0.000 1.000 171 H CA 0.677 56.739 56.048 0.025 0.000 1.195 171 H CB 0.305 30.098 29.762 0.052 0.000 1.368 171 H HN 0.247 nan 8.280 nan 0.000 0.592 172 G N 0.447 109.302 108.800 0.092 0.000 2.163 172 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.213 172 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.213 172 G C 0.179 175.108 174.900 0.050 0.000 0.991 172 G CA 0.048 45.166 45.100 0.030 0.000 0.653 172 G HN 0.203 nan 8.290 nan 0.000 0.518 173 L N 1.413 122.706 121.223 0.117 0.000 2.461 173 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 173 L C 1.191 178.119 176.870 0.096 0.000 1.197 173 L CA -0.160 54.749 54.840 0.115 0.000 0.836 173 L CB 0.300 42.472 42.059 0.188 0.000 1.105 173 L HN 0.577 nan 8.230 nan 0.000 0.477 174 N N 0.516 119.257 118.700 0.069 0.000 2.347 174 N HA -0.060 4.679 4.740 -0.001 0.000 0.253 174 N C 0.883 176.448 175.510 0.091 0.000 1.274 174 N CA -0.135 52.964 53.050 0.083 0.000 0.941 174 N CB 0.242 38.768 38.487 0.065 0.000 1.200 174 N HN 0.543 nan 8.380 nan 0.000 0.514 175 H N -0.580 118.515 119.070 0.042 0.000 2.357 175 H HA -0.110 4.446 4.556 -0.001 0.000 0.301 175 H C 0.195 175.544 175.328 0.034 0.000 1.082 175 H CA 1.796 57.871 56.048 0.045 0.000 1.342 175 H CB 0.085 29.869 29.762 0.036 0.000 1.389 175 H HN 0.606 nan 8.280 nan 0.000 0.511 176 D N 0.584 120.998 120.400 0.024 0.000 2.104 176 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 176 D C 2.248 178.496 176.300 -0.087 0.000 0.994 176 D CA 1.463 55.449 54.000 -0.023 0.000 0.830 176 D CB -0.491 40.325 40.800 0.025 0.000 0.959 176 D HN 0.493 nan 8.370 nan 0.000 0.452 177 A N 0.729 123.514 122.820 -0.058 0.000 1.930 177 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 177 A C 2.272 179.785 177.584 -0.119 0.000 1.175 177 A CA 2.063 54.054 52.037 -0.075 0.000 0.627 177 A CB -0.554 18.424 19.000 -0.037 0.000 0.815 177 A HN 0.239 nan 8.150 nan 0.000 0.443 178 A N -0.643 122.124 122.820 -0.088 0.000 1.897 178 A HA 0.066 4.385 4.320 -0.001 0.000 0.215 178 A C 2.202 179.712 177.584 -0.124 0.000 1.181 178 A CA 1.576 53.595 52.037 -0.031 0.000 0.620 178 A CB -0.808 18.235 19.000 0.072 0.000 0.821 178 A HN 0.331 nan 8.150 nan 0.000 0.443 179 V N -0.103 119.682 119.914 -0.216 0.000 2.343 179 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 179 V C 3.055 179.065 176.094 -0.140 0.000 1.051 179 V CA 1.965 64.154 62.300 -0.185 0.000 1.036 179 V CB -1.103 30.578 31.823 -0.236 0.000 0.654 179 V HN 0.606 nan 8.190 nan 0.000 0.451 180 A N 0.079 122.809 122.820 -0.150 0.000 1.898 180 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 180 A C 2.289 179.758 177.584 -0.192 0.000 1.181 180 A CA 2.062 54.018 52.037 -0.136 0.000 0.620 180 A CB -0.496 18.434 19.000 -0.117 0.000 0.819 180 A HN 0.459 nan 8.150 nan 0.000 0.442 181 R N 0.156 120.473 120.500 -0.305 0.000 2.066 181 R HA -0.000 4.339 4.340 -0.001 0.000 0.232 181 R C 2.178 178.214 176.300 -0.439 0.000 1.131 181 R CA 1.981 57.772 56.100 -0.516 0.000 0.955 181 R CB -0.860 28.854 30.300 -0.977 0.000 0.851 181 R HN 0.375 nan 8.270 nan 0.000 0.432 182 A N 0.049 122.674 122.820 -0.325 0.000 1.930 182 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 182 A C 2.061 179.626 177.584 -0.032 0.000 1.175 182 A CA 1.484 53.482 52.037 -0.064 0.000 0.627 182 A CB -0.464 18.590 19.000 0.090 0.000 0.815 182 A HN 0.521 nan 8.150 nan 0.000 0.443 183 Q N -0.390 119.373 119.800 -0.061 0.000 2.369 183 Q HA 0.021 4.360 4.340 -0.001 0.000 0.206 183 Q C 1.699 177.678 176.000 -0.036 0.000 0.963 183 Q CA 0.454 56.237 55.803 -0.034 0.000 0.894 183 Q CB -0.181 28.535 28.738 -0.036 0.000 0.965 183 Q HN 0.704 nan 8.270 nan 0.000 0.475 184 G N 0.691 109.451 108.800 -0.067 0.000 3.107 184 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.155 184 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.155 184 G C 0.740 175.626 174.900 -0.023 0.000 1.875 184 G CA 0.284 45.350 45.100 -0.057 0.000 1.004 184 G HN 0.202 nan 8.290 nan 0.000 0.480 185 N N 0.920 119.607 118.700 -0.022 0.000 2.020 185 N HA -0.179 4.560 4.740 -0.001 0.000 0.199 185 N C 1.812 177.352 175.510 0.049 0.000 1.059 185 N CA 2.093 55.155 53.050 0.021 0.000 0.877 185 N CB -0.637 37.868 38.487 0.029 0.000 1.078 185 N HN 0.328 nan 8.380 nan 0.000 0.452 186 D N 0.082 120.528 120.400 0.077 0.000 2.157 186 D HA -0.181 4.459 4.640 -0.001 0.000 0.191 186 D C 2.032 178.369 176.300 0.062 0.000 1.004 186 D CA 0.843 54.903 54.000 0.100 0.000 0.854 186 D CB -0.372 40.531 40.800 0.172 0.000 0.936 186 D HN 0.344 nan 8.370 nan 0.000 0.446 187 L N 0.147 121.400 121.223 0.050 0.000 2.179 187 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 187 L C 2.417 179.307 176.870 0.033 0.000 1.096 187 L CA 0.665 55.527 54.840 0.037 0.000 0.779 187 L CB -0.239 41.838 42.059 0.029 0.000 0.922 187 L HN -0.029 nan 8.230 nan 0.000 0.443 188 A N 0.246 123.085 122.820 0.033 0.000 1.933 188 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 188 A C 1.929 179.543 177.584 0.051 0.000 1.175 188 A CA 1.649 53.708 52.037 0.036 0.000 0.628 188 A CB -0.419 18.599 19.000 0.031 0.000 0.814 188 A HN 0.423 nan 8.150 nan 0.000 0.444 189 N N 0.558 119.291 118.700 0.054 0.000 2.142 189 N HA -0.065 4.674 4.740 -0.001 0.000 0.186 189 N C 1.887 177.423 175.510 0.044 0.000 1.023 189 N CA 1.520 54.611 53.050 0.067 0.000 0.852 189 N CB -0.642 37.895 38.487 0.083 0.000 0.998 189 N HN 0.444 nan 8.380 nan 0.000 0.424 190 A N 1.106 123.938 122.820 0.021 0.000 1.940 190 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 190 A C 2.311 179.916 177.584 0.035 0.000 1.176 190 A CA 1.420 53.461 52.037 0.005 0.000 0.631 190 A CB -0.441 18.564 19.000 0.007 0.000 0.814 190 A HN 0.219 nan 8.150 nan 0.000 0.446 191 R N -0.719 119.809 120.500 0.047 0.000 2.062 191 R HA 0.006 4.345 4.340 -0.001 0.000 0.229 191 R C 2.378 178.729 176.300 0.086 0.000 1.128 191 R CA 1.255 57.388 56.100 0.055 0.000 0.960 191 R CB -0.388 29.939 30.300 0.044 0.000 0.855 191 R HN 0.447 nan 8.270 nan 0.000 0.432 192 A N 0.671 123.559 122.820 0.114 0.000 1.940 192 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 192 A C 2.095 179.874 177.584 0.325 0.000 1.176 192 A CA 1.353 53.506 52.037 0.193 0.000 0.631 192 A CB -0.511 18.615 19.000 0.210 0.000 0.814 192 A HN 0.335 nan 8.150 nan 0.000 0.446 193 I N -0.557 120.168 120.570 0.259 0.000 2.179 193 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 193 I C 2.445 178.681 176.117 0.199 0.000 1.088 193 I CA 1.291 62.759 61.300 0.279 0.000 1.357 193 I CB -0.251 37.779 38.000 0.049 0.000 1.051 193 I HN 0.300 nan 8.210 nan 0.000 0.409 194 E N 0.660 120.929 120.200 0.114 0.000 2.204 194 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 194 E C 2.095 178.736 176.600 0.068 0.000 0.989 194 E CA 1.194 57.639 56.400 0.075 0.000 0.824 194 E CB -0.040 29.690 29.700 0.050 0.000 0.756 194 E HN 0.487 nan 8.360 nan 0.000 0.477 195 A N 0.247 123.114 122.820 0.079 0.000 2.208 195 A HA 0.281 4.601 4.320 -0.001 0.000 0.209 195 A C 1.389 178.979 177.584 0.010 0.000 1.161 195 A CA 0.828 52.890 52.037 0.043 0.000 0.782 195 A CB 0.320 19.345 19.000 0.042 0.000 0.816 195 A HN 0.097 nan 8.150 nan 0.000 0.477 196 A N 0.252 123.086 122.820 0.022 0.000 3.234 196 A HA 0.482 4.801 4.320 -0.001 0.000 0.247 196 A C -0.076 177.497 177.584 -0.017 0.000 0.938 196 A CA -0.629 51.352 52.037 -0.093 0.000 1.039 196 A CB 0.078 18.847 19.000 -0.386 0.000 1.197 196 A HN 0.333 nan 8.150 nan 0.000 0.498 197 R N 0.358 120.877 120.500 0.031 0.000 2.298 197 R HA 0.573 4.912 4.340 -0.001 0.000 0.310 197 R C -0.647 175.682 176.300 0.048 0.000 1.068 197 R CA -0.049 56.090 56.100 0.065 0.000 0.957 197 R CB 0.938 31.272 30.300 0.057 0.000 1.003 197 R HN 0.493 nan 8.270 nan 0.000 0.454 198 L N 4.679 125.950 121.223 0.080 0.000 2.360 198 L HA 0.480 4.819 4.340 -0.001 0.000 0.271 198 L C -1.814 175.105 176.870 0.083 0.000 1.057 198 L CA -2.337 52.548 54.840 0.076 0.000 0.803 198 L CB 1.219 43.340 42.059 0.103 0.000 1.207 198 L HN 0.390 nan 8.230 nan 0.000 0.445 199 P HA 0.217 nan 4.420 nan 0.000 0.275 199 P C -1.149 176.202 177.300 0.084 0.000 1.227 199 P CA -0.326 62.814 63.100 0.065 0.000 0.781 199 P CB 1.195 32.926 31.700 0.050 0.000 0.906 200 A N 2.122 124.986 122.820 0.074 0.000 2.311 200 A HA 0.383 4.702 4.320 -0.001 0.000 0.334 200 A C 0.941 178.564 177.584 0.065 0.000 1.139 200 A CA -0.530 51.553 52.037 0.077 0.000 0.830 200 A CB 0.522 19.560 19.000 0.063 0.000 1.234 200 A HN 0.453 nan 8.150 nan 0.000 0.483 201 D N -0.056 120.383 120.400 0.064 0.000 2.149 201 D HA 0.059 4.698 4.640 -0.001 0.000 0.201 201 D C 0.070 176.399 176.300 0.048 0.000 0.972 201 D CA 1.588 55.621 54.000 0.054 0.000 0.835 201 D CB 0.034 40.866 40.800 0.053 0.000 0.966 201 D HN 0.414 nan 8.370 nan 0.000 0.476 202 L N -0.501 120.752 121.223 0.050 0.000 2.445 202 L HA 0.349 4.688 4.340 -0.001 0.000 0.262 202 L C -0.744 176.171 176.870 0.075 0.000 0.974 202 L CA -0.465 54.411 54.840 0.060 0.000 0.822 202 L CB 2.805 44.902 42.059 0.064 0.000 1.339 202 L HN -0.353 nan 8.230 nan 0.000 0.409 203 T N 1.014 115.621 114.554 0.088 0.000 2.848 203 T HA 0.367 4.717 4.350 -0.001 0.000 0.285 203 T C -1.460 173.338 174.700 0.162 0.000 0.995 203 T CA -0.419 61.745 62.100 0.107 0.000 0.970 203 T CB 1.696 70.601 68.868 0.062 0.000 0.976 203 T HN 0.459 nan 8.240 nan 0.000 0.441 204 W N 6.177 127.466 121.300 -0.018 0.000 2.632 204 W HA 0.419 5.078 4.660 -0.002 0.000 0.328 204 W C -2.579 173.929 176.519 -0.017 0.000 1.044 204 W CA -2.842 54.492 57.345 -0.018 0.000 1.225 204 W CB 2.371 31.817 29.460 -0.024 0.000 1.396 204 W HN 0.459 nan 8.180 nan 0.000 0.499 205 P HA 0.148 nan 4.420 nan 0.000 0.259 205 P C -0.090 176.961 177.300 -0.415 0.000 1.233 205 P CA 1.212 63.774 63.100 -0.897 0.000 0.827 205 P CB 1.220 32.321 31.700 -0.997 0.000 1.154 206 Q N 0.000 119.684 119.800 -0.194 0.000 2.315 206 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 206 Q CA 0.000 nan 55.803 nan 0.000 1.022 206 Q CB 0.000 nan 28.738 nan 0.000 1.108 206 Q HN 0.000 nan 8.270 nan 0.000 0.481