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 2zrm_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGEMGDSH VGLQARLMSQ ALRKMTGALN NSGTTAIFIN QLRXXXXXXX DATA SEQUENCE XXXETTTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLGIGAV 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.304 177.300 0.006 0.000 1.155 6 P CA 0.000 63.104 63.100 0.006 0.000 0.800 6 P CB 0.000 31.704 31.700 0.006 0.000 0.726 7 D N 0.835 121.239 120.400 0.007 0.000 2.404 7 D HA 0.259 4.898 4.640 -0.001 0.000 0.267 7 D C 1.076 177.381 176.300 0.008 0.000 1.194 7 D CA -0.567 53.437 54.000 0.007 0.000 0.910 7 D CB 0.794 41.598 40.800 0.007 0.000 1.090 7 D HN 0.208 nan 8.370 nan 0.000 0.511 8 R N 1.443 121.949 120.500 0.009 0.000 2.196 8 R HA -0.293 4.047 4.340 -0.001 0.000 0.244 8 R C 1.334 177.642 176.300 0.012 0.000 1.121 8 R CA 1.972 58.078 56.100 0.011 0.000 0.930 8 R CB -0.212 30.095 30.300 0.010 0.000 0.890 8 R HN 0.389 nan 8.270 nan 0.000 0.435 9 E N 0.126 120.332 120.200 0.011 0.000 2.118 9 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 9 E C 2.316 178.923 176.600 0.012 0.000 0.992 9 E CA 2.412 58.819 56.400 0.012 0.000 0.804 9 E CB -0.054 29.653 29.700 0.011 0.000 0.741 9 E HN 0.431 nan 8.360 nan 0.000 0.458 10 K N -0.080 120.327 120.400 0.010 0.000 2.116 10 K HA 0.204 4.524 4.320 -0.001 0.000 0.203 10 K C 2.188 178.795 176.600 0.010 0.000 1.052 10 K CA 1.218 57.511 56.287 0.010 0.000 0.952 10 K CB -0.865 31.640 32.500 0.008 0.000 0.729 10 K HN 0.257 nan 8.250 nan 0.000 0.446 11 A N 0.414 123.241 122.820 0.011 0.000 1.968 11 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 11 A C 2.319 179.912 177.584 0.015 0.000 1.169 11 A CA 1.479 53.523 52.037 0.012 0.000 0.638 11 A CB -0.298 18.709 19.000 0.011 0.000 0.812 11 A HN 0.424 nan 8.150 nan 0.000 0.446 12 L N 0.024 121.256 121.223 0.016 0.000 2.056 12 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 12 L C 2.201 179.083 176.870 0.020 0.000 1.078 12 L CA 2.103 56.955 54.840 0.019 0.000 0.749 12 L CB -0.593 41.478 42.059 0.019 0.000 0.901 12 L HN 0.361 nan 8.230 nan 0.000 0.433 13 E N -0.335 119.875 120.200 0.017 0.000 2.077 13 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 13 E C 2.303 178.912 176.600 0.015 0.000 0.989 13 E CA 1.424 57.834 56.400 0.016 0.000 0.800 13 E CB -0.735 28.973 29.700 0.013 0.000 0.746 13 E HN 0.543 nan 8.360 nan 0.000 0.452 14 L N 0.400 121.630 121.223 0.013 0.000 2.131 14 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 14 L C 2.221 179.098 176.870 0.013 0.000 1.092 14 L CA 1.220 56.066 54.840 0.010 0.000 0.759 14 L CB -0.189 41.875 42.059 0.008 0.000 0.903 14 L HN 0.066 nan 8.230 nan 0.000 0.435 15 A N -0.061 122.770 122.820 0.019 0.000 1.840 15 A HA -0.222 4.098 4.320 -0.001 0.000 0.214 15 A C 2.167 179.772 177.584 0.035 0.000 1.198 15 A CA 1.756 53.809 52.037 0.027 0.000 0.608 15 A CB -0.543 18.475 19.000 0.031 0.000 0.839 15 A HN 0.444 nan 8.150 nan 0.000 0.443 16 M N -0.173 119.448 119.600 0.035 0.000 2.267 16 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 16 M C 2.392 178.713 176.300 0.035 0.000 1.063 16 M CA 1.202 56.527 55.300 0.042 0.000 1.090 16 M CB -0.417 32.205 32.600 0.037 0.000 1.392 16 M HN 0.510 nan 8.290 nan 0.000 0.422 17 A N -0.128 122.705 122.820 0.021 0.000 1.845 17 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 17 A C 2.143 179.725 177.584 -0.003 0.000 1.195 17 A CA 1.380 53.422 52.037 0.009 0.000 0.616 17 A CB -0.693 18.309 19.000 0.004 0.000 0.832 17 A HN 0.424 nan 8.150 nan 0.000 0.443 18 Q N -0.522 119.273 119.800 -0.008 0.000 2.226 18 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 18 Q C 2.089 178.056 176.000 -0.056 0.000 0.975 18 Q CA 1.133 56.913 55.803 -0.038 0.000 0.866 18 Q CB -0.279 28.442 28.738 -0.029 0.000 0.915 18 Q HN 0.791 nan 8.270 nan 0.000 0.440 19 I N 0.408 120.991 120.570 0.023 0.000 2.133 19 I HA -0.268 3.902 4.170 -0.001 0.000 0.238 19 I C 1.695 177.872 176.117 0.101 0.000 1.074 19 I CA 1.269 62.642 61.300 0.122 0.000 1.342 19 I CB -0.278 37.830 38.000 0.180 0.000 1.053 19 I HN 0.056 nan 8.210 nan 0.000 0.404 20 D N 0.776 121.219 120.400 0.071 0.000 2.149 20 D HA -0.216 4.423 4.640 -0.001 0.000 0.198 20 D C 2.126 178.424 176.300 -0.003 0.000 0.990 20 D CA 1.184 55.219 54.000 0.058 0.000 0.839 20 D CB -0.103 40.722 40.800 0.041 0.000 0.948 20 D HN 0.171 nan 8.370 nan 0.000 0.460 21 K N 0.160 120.529 120.400 -0.051 0.000 2.097 21 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 21 K C 1.561 178.056 176.600 -0.176 0.000 1.050 21 K CA 0.920 57.156 56.287 -0.085 0.000 0.938 21 K CB 0.157 32.611 32.500 -0.077 0.000 0.718 21 K HN 0.032 nan 8.250 nan 0.000 0.442 22 N N -0.525 117.969 118.700 -0.343 0.000 2.354 22 N HA -0.060 4.679 4.740 -0.001 0.000 0.179 22 N C 0.577 175.589 175.510 -0.830 0.000 1.021 22 N CA 1.014 53.640 53.050 -0.706 0.000 0.887 22 N CB 0.222 38.001 38.487 -1.180 0.000 0.974 22 N HN 0.177 nan 8.380 nan 0.000 0.437 23 F N -0.847 119.106 119.950 0.005 0.000 2.856 23 F HA 0.420 4.947 4.527 0.000 0.000 0.338 23 F C 1.042 176.847 175.800 0.009 0.000 1.100 23 F CA -0.159 57.844 58.000 0.005 0.000 1.150 23 F CB 0.593 39.595 39.000 0.004 0.000 1.101 23 F HN -0.123 nan 8.300 nan 0.000 0.548 24 G N 1.156 110.027 108.800 0.117 0.000 2.539 24 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.686 24 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.686 24 G C -1.023 173.922 174.900 0.076 0.000 1.258 24 G CA -1.354 43.797 45.100 0.084 0.000 0.846 24 G HN 0.146 nan 8.290 nan 0.000 0.647 25 K N 0.301 120.731 120.400 0.050 0.000 2.447 25 K HA 0.444 4.764 4.320 -0.001 0.000 0.281 25 K C 1.497 178.122 176.600 0.042 0.000 1.031 25 K CA 1.722 58.033 56.287 0.040 0.000 1.019 25 K CB 0.078 32.595 32.500 0.028 0.000 0.918 25 K HN 2.346 nan 8.250 nan 0.000 0.476 26 G N 2.209 111.033 108.800 0.040 0.000 2.157 26 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.239 26 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.239 26 G C 0.870 175.794 174.900 0.040 0.000 0.982 26 G CA 0.406 45.524 45.100 0.031 0.000 0.650 26 G HN 0.622 nan 8.290 nan 0.000 0.527 27 S N -1.456 114.287 115.700 0.072 0.000 2.400 27 S HA 0.226 4.696 4.470 -0.001 0.000 0.232 27 S C 0.859 175.496 174.600 0.062 0.000 1.025 27 S CA 1.442 59.696 58.200 0.090 0.000 0.993 27 S CB 0.340 63.658 63.200 0.196 0.000 0.808 27 S HN 1.520 nan 8.310 nan 0.000 0.478 28 V N 2.044 121.994 119.914 0.060 0.000 2.789 28 V HA 0.622 4.742 4.120 -0.001 0.000 0.300 28 V C -1.433 174.686 176.094 0.042 0.000 1.184 28 V CA -0.872 61.458 62.300 0.050 0.000 0.930 28 V CB 1.753 33.612 31.823 0.061 0.000 1.041 28 V HN 0.434 nan 8.190 nan 0.000 0.430 29 M N 5.024 124.645 119.600 0.036 0.000 2.755 29 M HA 0.719 5.199 4.480 -0.001 0.000 0.273 29 M C -1.200 175.124 176.300 0.040 0.000 1.278 29 M CA -1.081 54.238 55.300 0.033 0.000 0.819 29 M CB 2.370 34.982 32.600 0.021 0.000 1.694 29 M HN 0.407 nan 8.290 nan 0.000 0.460 30 R N 0.847 121.369 120.500 0.038 0.000 2.265 30 R HA 0.473 4.812 4.340 -0.001 0.000 0.319 30 R C 0.756 177.086 176.300 0.050 0.000 1.006 30 R CA -0.447 55.680 56.100 0.044 0.000 0.880 30 R CB 1.342 31.664 30.300 0.037 0.000 1.077 30 R HN 0.710 nan 8.270 nan 0.000 0.454 31 L N 1.631 122.897 121.223 0.070 0.000 2.081 31 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 31 L C 1.890 178.799 176.870 0.064 0.000 1.080 31 L CA 1.787 56.679 54.840 0.087 0.000 0.754 31 L CB -0.283 41.851 42.059 0.125 0.000 0.893 31 L HN 0.880 nan 8.230 nan 0.000 0.433 32 G N -1.078 107.753 108.800 0.051 0.000 3.141 32 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.218 32 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.218 32 G C 0.500 175.421 174.900 0.034 0.000 1.170 32 G CA -0.312 44.813 45.100 0.041 0.000 0.769 32 G HN 0.281 nan 8.290 nan 0.000 0.546 33 E N 0.593 120.813 120.200 0.033 0.000 2.391 33 E HA 0.254 4.604 4.350 -0.001 0.000 0.255 33 E C -0.277 176.338 176.600 0.026 0.000 1.187 33 E CA -0.185 56.232 56.400 0.027 0.000 0.941 33 E CB 0.427 30.142 29.700 0.025 0.000 1.010 33 E HN 0.196 nan 8.360 nan 0.000 0.458 34 E N 1.872 122.086 120.200 0.023 0.000 2.331 34 E HA 0.161 4.511 4.350 -0.001 0.000 0.243 34 E C -1.048 175.563 176.600 0.019 0.000 0.925 34 E CA -0.525 55.889 56.400 0.023 0.000 0.760 34 E CB 1.665 31.380 29.700 0.024 0.000 1.254 34 E HN 0.275 nan 8.360 nan 0.000 0.419 35 V N 2.949 122.873 119.914 0.017 0.000 2.585 35 V HA 0.202 4.322 4.120 -0.001 0.000 0.296 35 V C 0.972 177.074 176.094 0.013 0.000 1.035 35 V CA 1.003 63.312 62.300 0.014 0.000 1.084 35 V CB 0.730 32.559 31.823 0.010 0.000 0.953 35 V HN 0.861 nan 8.190 nan 0.000 0.483 36 R N 4.635 125.143 120.500 0.013 0.000 2.472 36 R HA 0.349 4.688 4.340 -0.001 0.000 0.279 36 R C 0.742 177.048 176.300 0.010 0.000 0.953 36 R CA -0.084 56.023 56.100 0.012 0.000 1.088 36 R CB -0.189 30.118 30.300 0.012 0.000 1.197 36 R HN 0.791 nan 8.270 nan 0.000 0.536 37 Q N 1.296 121.102 119.800 0.010 0.000 2.325 37 Q HA 0.113 4.452 4.340 -0.001 0.000 0.256 37 Q C -1.667 174.337 176.000 0.007 0.000 1.142 37 Q CA -1.877 53.931 55.803 0.009 0.000 0.902 37 Q CB 1.443 30.186 28.738 0.010 0.000 1.350 37 Q HN 0.235 nan 8.270 nan 0.000 0.449 38 P HA -0.178 nan 4.420 nan 0.000 0.214 38 P C 1.068 178.369 177.300 0.003 0.000 1.163 38 P CA 1.973 65.076 63.100 0.004 0.000 0.889 38 P CB -0.161 31.541 31.700 0.004 0.000 0.790 39 I N -3.061 117.511 120.570 0.005 0.000 5.839 39 I HA -0.317 3.853 4.170 -0.001 0.000 0.194 39 I C 0.586 176.705 176.117 0.004 0.000 1.676 39 I CA 0.987 62.291 61.300 0.006 0.000 2.300 39 I CB -3.085 34.919 38.000 0.008 0.000 3.105 39 I HN 0.174 nan 8.210 nan 0.000 0.327 40 S N -1.206 114.495 115.700 0.001 0.000 3.386 40 S HA 0.162 4.632 4.470 -0.001 0.000 0.403 40 S C 0.458 175.058 174.600 -0.001 0.000 0.893 40 S CA 1.172 59.372 58.200 -0.000 0.000 1.336 40 S CB -2.130 61.071 63.200 0.002 0.000 0.925 40 S HN 2.635 nan 8.310 nan 0.000 0.589 41 V N -0.312 119.600 119.914 -0.004 0.000 3.369 41 V HA 0.752 4.871 4.120 -0.001 0.000 0.309 41 V C 0.399 176.487 176.094 -0.010 0.000 1.069 41 V CA -1.052 61.245 62.300 -0.006 0.000 1.042 41 V CB 1.339 33.156 31.823 -0.010 0.000 1.192 41 V HN 0.496 nan 8.190 nan 0.000 0.447 42 I N 1.360 121.923 120.570 -0.011 0.000 2.448 42 I HA 0.420 4.590 4.170 -0.001 0.000 0.281 42 I C -2.604 173.499 176.117 -0.023 0.000 1.027 42 I CA -2.007 59.285 61.300 -0.014 0.000 1.111 42 I CB 1.827 39.824 38.000 -0.006 0.000 1.236 42 I HN 0.473 nan 8.210 nan 0.000 0.452 43 P HA -0.089 nan 4.420 nan 0.000 0.260 43 P C 0.917 178.176 177.300 -0.068 0.000 1.172 43 P CA 0.446 63.510 63.100 -0.059 0.000 0.760 43 P CB 0.603 32.261 31.700 -0.071 0.000 0.773 44 T N 2.759 117.261 114.554 -0.087 0.000 3.163 44 T HA 0.072 4.422 4.350 -0.001 0.000 0.260 44 T C 1.485 176.072 174.700 -0.189 0.000 1.156 44 T CA 1.296 63.335 62.100 -0.100 0.000 1.072 44 T CB -1.162 67.647 68.868 -0.099 0.000 0.937 44 T HN 0.709 nan 8.240 nan 0.000 0.528 45 G N 0.334 108.979 108.800 -0.257 0.000 2.179 45 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 45 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 45 G C 0.245 174.810 174.900 -0.558 0.000 0.977 45 G CA 0.477 45.272 45.100 -0.508 0.000 0.641 45 G HN 0.935 nan 8.290 nan 0.000 0.533 46 S N -0.369 115.081 115.700 -0.415 0.000 2.756 46 S HA 0.649 5.119 4.470 -0.001 0.000 0.303 46 S C 1.575 176.047 174.600 -0.213 0.000 1.135 46 S CA -0.223 57.736 58.200 -0.402 0.000 1.066 46 S CB 0.710 63.548 63.200 -0.603 0.000 1.008 46 S HN 0.350 nan 8.310 nan 0.000 0.482 47 I N 3.853 124.320 120.570 -0.172 0.000 2.163 47 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 47 I C 2.741 178.813 176.117 -0.074 0.000 1.085 47 I CA 1.664 62.891 61.300 -0.121 0.000 1.347 47 I CB -0.625 37.298 38.000 -0.128 0.000 1.044 47 I HN 0.785 nan 8.210 nan 0.000 0.408 48 S N 1.481 117.158 115.700 -0.037 0.000 2.368 48 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 48 S C 2.020 176.645 174.600 0.041 0.000 1.030 48 S CA 1.100 59.311 58.200 0.020 0.000 0.999 48 S CB -0.865 62.380 63.200 0.076 0.000 0.844 48 S HN 0.373 nan 8.310 nan 0.000 0.459 49 L N 2.410 123.660 121.223 0.046 0.000 2.093 49 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 49 L C 1.671 178.542 176.870 0.003 0.000 1.085 49 L CA 1.885 56.757 54.840 0.053 0.000 0.755 49 L CB -1.161 40.933 42.059 0.058 0.000 0.904 49 L HN 0.113 nan 8.230 nan 0.000 0.435 50 D N -0.654 119.725 120.400 -0.034 0.000 2.123 50 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 50 D C 2.287 178.577 176.300 -0.016 0.000 0.992 50 D CA 1.742 55.720 54.000 -0.037 0.000 0.833 50 D CB -0.142 40.621 40.800 -0.061 0.000 0.954 50 D HN 0.296 nan 8.370 nan 0.000 0.455 51 V N 1.295 121.204 119.914 -0.009 0.000 2.358 51 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 51 V C 2.531 178.640 176.094 0.024 0.000 1.047 51 V CA 1.554 63.860 62.300 0.010 0.000 1.035 51 V CB -0.804 31.030 31.823 0.018 0.000 0.658 51 V HN 0.160 nan 8.190 nan 0.000 0.452 52 A N -0.042 122.797 122.820 0.031 0.000 1.978 52 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 52 A C 2.153 179.748 177.584 0.019 0.000 1.170 52 A CA 1.739 53.798 52.037 0.036 0.000 0.636 52 A CB -0.548 18.480 19.000 0.047 0.000 0.810 52 A HN 0.535 nan 8.150 nan 0.000 0.448 53 L N -1.553 119.676 121.223 0.009 0.000 2.395 53 L HA 0.112 4.452 4.340 -0.001 0.000 0.218 53 L C 2.025 178.893 176.870 -0.003 0.000 1.130 53 L CA 0.684 55.522 54.840 -0.002 0.000 0.826 53 L CB -0.275 41.781 42.059 -0.004 0.000 0.941 53 L HN 0.585 nan 8.230 nan 0.000 0.451 54 G N 0.988 109.790 108.800 0.004 0.000 2.245 54 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 54 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 54 G C 0.857 175.759 174.900 0.004 0.000 0.985 54 G CA 0.688 45.792 45.100 0.007 0.000 0.625 54 G HN 0.544 nan 8.290 nan 0.000 0.536 55 I N -3.697 116.872 120.570 -0.001 0.000 4.050 55 I HA 0.596 4.766 4.170 -0.001 0.000 0.327 55 I C 1.517 177.629 176.117 -0.008 0.000 1.473 55 I CA 0.415 61.713 61.300 -0.003 0.000 1.124 55 I CB 0.493 38.492 38.000 -0.002 0.000 1.129 55 I HN 1.121 nan 8.210 nan 0.000 0.428 56 G N 1.003 109.795 108.800 -0.012 0.000 2.176 56 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.253 56 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.253 56 G C 0.409 175.291 174.900 -0.030 0.000 0.979 56 G CA -0.097 44.990 45.100 -0.023 0.000 0.641 56 G HN 1.282 nan 8.290 nan 0.000 0.530 57 G N -1.468 107.318 108.800 -0.022 0.000 2.344 57 G HA2 0.494 4.454 3.960 -0.001 0.000 0.282 57 G HA3 0.494 4.454 3.960 -0.001 0.000 0.282 57 G C -0.903 173.989 174.900 -0.013 0.000 1.281 57 G CA -0.488 44.597 45.100 -0.025 0.000 0.877 57 G HN 0.870 nan 8.290 nan 0.000 0.494 58 L N 2.803 124.021 121.223 -0.009 0.000 2.360 58 L HA 0.336 4.676 4.340 -0.001 0.000 0.276 58 L C -1.581 175.292 176.870 0.005 0.000 1.121 58 L CA -1.479 53.362 54.840 0.002 0.000 0.845 58 L CB 1.109 43.172 42.059 0.007 0.000 1.143 58 L HN 0.330 nan 8.230 nan 0.000 0.452 59 P HA 0.076 nan 4.420 nan 0.000 0.269 59 P C -0.814 176.496 177.300 0.017 0.000 1.209 59 P CA -0.132 62.975 63.100 0.012 0.000 0.776 59 P CB 0.751 32.461 31.700 0.016 0.000 0.876 60 R N 0.778 121.287 120.500 0.015 0.000 2.500 60 R HA 0.471 4.811 4.340 -0.001 0.000 0.277 60 R C 1.096 177.410 176.300 0.023 0.000 1.026 60 R CA 0.117 56.227 56.100 0.016 0.000 1.058 60 R CB 0.471 30.777 30.300 0.011 0.000 1.078 60 R HN 0.834 nan 8.270 nan 0.000 0.509 61 G N 1.399 110.215 108.800 0.026 0.000 2.143 61 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.248 61 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.248 61 G C -0.086 174.842 174.900 0.047 0.000 0.991 61 G CA -0.023 45.096 45.100 0.032 0.000 0.689 61 G HN 0.380 nan 8.290 nan 0.000 0.522 62 R N -1.031 119.501 120.500 0.053 0.000 2.888 62 R HA 0.689 5.029 4.340 -0.001 0.000 0.266 62 R C -0.219 176.140 176.300 0.099 0.000 1.020 62 R CA -0.906 55.238 56.100 0.072 0.000 0.963 62 R CB 1.443 31.779 30.300 0.061 0.000 1.197 62 R HN 0.174 nan 8.270 nan 0.000 0.481 63 V N 2.969 122.961 119.914 0.130 0.000 2.406 63 V HA 0.293 4.413 4.120 -0.001 0.000 0.272 63 V C -0.030 176.165 176.094 0.168 0.000 1.043 63 V CA -0.425 61.992 62.300 0.194 0.000 0.915 63 V CB 1.012 32.951 31.823 0.193 0.000 0.988 63 V HN 0.416 nan 8.190 nan 0.000 0.466 64 I N 4.455 125.141 120.570 0.194 0.000 2.433 64 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 64 I C -0.003 176.232 176.117 0.198 0.000 1.001 64 I CA -0.359 61.027 61.300 0.143 0.000 1.119 64 I CB 1.834 39.888 38.000 0.089 0.000 1.289 64 I HN 0.652 nan 8.210 nan 0.000 0.438 65 E N 6.538 126.832 120.200 0.157 0.000 2.187 65 E HA 0.590 4.939 4.350 -0.001 0.000 0.268 65 E C -1.374 175.302 176.600 0.126 0.000 0.896 65 E CA -0.501 56.011 56.400 0.188 0.000 0.766 65 E CB 1.382 31.198 29.700 0.192 0.000 1.142 65 E HN 0.501 nan 8.360 nan 0.000 0.408 66 I N 6.357 127.000 120.570 0.122 0.000 2.464 66 I HA 0.227 4.397 4.170 -0.001 0.000 0.277 66 I C -0.871 175.296 176.117 0.084 0.000 1.040 66 I CA -0.874 60.449 61.300 0.037 0.000 1.153 66 I CB 0.237 38.264 38.000 0.046 0.000 1.274 66 I HN 0.476 nan 8.210 nan 0.000 0.469 67 Y N 4.365 124.698 120.300 0.054 0.000 2.534 67 Y HA 0.994 5.544 4.550 0.002 0.000 0.329 67 Y C 0.272 176.195 175.900 0.038 0.000 1.154 67 Y CA -1.160 56.966 58.100 0.043 0.000 1.192 67 Y CB 1.527 40.005 38.460 0.029 0.000 1.275 67 Y HN 0.575 nan 8.280 nan 0.000 0.491 68 G N 0.350 109.332 108.800 0.303 0.000 2.352 68 G HA2 0.329 4.289 3.960 -0.001 0.000 0.302 68 G HA3 0.329 4.289 3.960 -0.001 0.000 0.302 68 G C -3.549 171.426 174.900 0.125 0.000 1.370 68 G CA -1.378 43.835 45.100 0.188 0.000 0.918 68 G HN 0.533 nan 8.290 nan 0.000 0.610 69 P HA 0.485 nan 4.420 nan 0.000 0.272 69 P C 0.442 177.771 177.300 0.049 0.000 1.230 69 P CA 0.505 63.641 63.100 0.059 0.000 0.788 69 P CB 0.336 32.062 31.700 0.044 0.000 0.949 70 E N 0.543 120.767 120.200 0.040 0.000 2.415 70 E HA 0.234 4.584 4.350 -0.001 0.000 0.262 70 E C 0.741 177.358 176.600 0.028 0.000 1.038 70 E CA 0.382 56.803 56.400 0.034 0.000 0.921 70 E CB -0.646 29.070 29.700 0.027 0.000 0.950 70 E HN 0.521 nan 8.360 nan 0.000 0.438 71 S N -0.147 115.569 115.700 0.026 0.000 3.672 71 S HA -0.195 4.274 4.470 -0.001 0.000 0.319 71 S C 0.982 175.596 174.600 0.023 0.000 1.151 71 S CA 1.535 59.748 58.200 0.021 0.000 0.911 71 S CB -1.869 61.342 63.200 0.019 0.000 0.939 71 S HN 1.896 nan 8.310 nan 0.000 0.524 72 S N -0.544 115.174 115.700 0.030 0.000 2.554 72 S HA 0.551 5.021 4.470 -0.001 0.000 0.226 72 S C 1.542 176.165 174.600 0.039 0.000 0.980 72 S CA 0.517 58.728 58.200 0.020 0.000 0.939 72 S CB 0.735 63.943 63.200 0.013 0.000 0.832 72 S HN 2.080 nan 8.310 nan 0.000 0.486 73 G N 2.007 110.852 108.800 0.074 0.000 2.179 73 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 73 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 73 G C 0.756 175.752 174.900 0.161 0.000 0.990 73 G CA 0.180 45.365 45.100 0.142 0.000 0.646 73 G HN 0.485 nan 8.290 nan 0.000 0.517 74 K N -0.034 120.434 120.400 0.115 0.000 2.209 74 K HA -0.013 4.307 4.320 -0.001 0.000 0.204 74 K C 2.361 179.033 176.600 0.120 0.000 1.048 74 K CA 1.618 57.971 56.287 0.110 0.000 0.940 74 K CB -0.188 32.363 32.500 0.085 0.000 0.729 74 K HN 0.365 nan 8.250 nan 0.000 0.451 75 T N 0.496 115.125 114.554 0.125 0.000 2.937 75 T HA -0.061 4.288 4.350 -0.001 0.000 0.260 75 T C 1.911 176.709 174.700 0.164 0.000 1.051 75 T CA 1.236 63.425 62.100 0.148 0.000 1.141 75 T CB -0.147 68.804 68.868 0.138 0.000 0.879 75 T HN 0.209 nan 8.240 nan 0.000 0.459 76 T N 2.074 116.736 114.554 0.182 0.000 2.720 76 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 76 T C 2.141 176.932 174.700 0.150 0.000 1.037 76 T CA 1.022 63.242 62.100 0.200 0.000 1.144 76 T CB -0.520 68.502 68.868 0.258 0.000 0.864 76 T HN 0.126 nan 8.240 nan 0.000 0.444 77 V N 1.584 121.594 119.914 0.161 0.000 2.295 77 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 77 V C 2.873 179.030 176.094 0.104 0.000 1.049 77 V CA 1.702 64.075 62.300 0.121 0.000 1.024 77 V CB -1.218 30.664 31.823 0.099 0.000 0.648 77 V HN 0.533 nan 8.190 nan 0.000 0.447 78 A N -0.239 122.644 122.820 0.105 0.000 1.908 78 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 78 A C 2.221 179.865 177.584 0.100 0.000 1.181 78 A CA 1.961 54.058 52.037 0.100 0.000 0.627 78 A CB -0.550 18.523 19.000 0.123 0.000 0.818 78 A HN 0.510 nan 8.150 nan 0.000 0.445 79 L N -1.989 119.284 121.223 0.084 0.000 2.027 79 L HA -0.201 4.139 4.340 -0.001 0.000 0.206 79 L C 2.580 179.429 176.870 -0.035 0.000 1.074 79 L CA 1.834 56.677 54.840 0.006 0.000 0.745 79 L CB -0.866 41.155 42.059 -0.064 0.000 0.898 79 L HN 0.508 nan 8.230 nan 0.000 0.433 80 H N -0.551 118.499 119.070 -0.032 0.000 2.352 80 H HA -0.185 4.370 4.556 -0.001 0.000 0.299 80 H C 2.296 177.591 175.328 -0.054 0.000 1.097 80 H CA 1.237 57.243 56.048 -0.069 0.000 1.311 80 H CB 0.062 29.764 29.762 -0.100 0.000 1.377 80 H HN 0.399 nan 8.280 nan 0.000 0.504 81 A N 0.158 123.037 122.820 0.098 0.000 1.883 81 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 81 A C 2.600 180.203 177.584 0.031 0.000 1.186 81 A CA 1.747 53.811 52.037 0.044 0.000 0.624 81 A CB -0.865 18.157 19.000 0.037 0.000 0.822 81 A HN 0.244 nan 8.150 nan 0.000 0.444 82 V N -0.112 119.823 119.914 0.036 0.000 2.295 82 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 82 V C 3.083 179.182 176.094 0.007 0.000 1.049 82 V CA 2.045 64.362 62.300 0.027 0.000 1.024 82 V CB -1.353 30.496 31.823 0.043 0.000 0.648 82 V HN 0.641 nan 8.190 nan 0.000 0.447 83 A N 0.645 123.464 122.820 -0.002 0.000 1.873 83 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 83 A C 2.029 179.611 177.584 -0.004 0.000 1.193 83 A CA 2.285 54.314 52.037 -0.013 0.000 0.629 83 A CB -0.813 18.175 19.000 -0.019 0.000 0.826 83 A HN 0.607 nan 8.150 nan 0.000 0.447 84 N N 0.337 119.041 118.700 0.006 0.000 2.289 84 N HA -0.089 4.650 4.740 -0.001 0.000 0.184 84 N C 1.686 177.190 175.510 -0.009 0.000 1.016 84 N CA 1.446 54.492 53.050 -0.007 0.000 0.872 84 N CB -0.522 37.956 38.487 -0.014 0.000 0.973 84 N HN 0.523 nan 8.380 nan 0.000 0.433 85 A N 0.764 123.582 122.820 -0.004 0.000 2.016 85 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 85 A C 2.138 179.718 177.584 -0.006 0.000 1.162 85 A CA 0.779 52.813 52.037 -0.004 0.000 0.662 85 A CB -0.205 18.795 19.000 0.001 0.000 0.812 85 A HN 0.273 nan 8.150 nan 0.000 0.450 86 Q N -0.603 119.192 119.800 -0.008 0.000 2.062 86 Q HA 0.003 4.343 4.340 -0.001 0.000 0.196 86 Q C 2.448 178.440 176.000 -0.014 0.000 0.967 86 Q CA 1.061 56.858 55.803 -0.011 0.000 0.832 86 Q CB -0.345 28.384 28.738 -0.015 0.000 0.899 86 Q HN 0.635 nan 8.270 nan 0.000 0.442 87 A N 1.416 124.226 122.820 -0.016 0.000 1.948 87 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 87 A C 2.056 179.630 177.584 -0.017 0.000 1.177 87 A CA 1.645 53.671 52.037 -0.018 0.000 0.636 87 A CB -0.595 18.392 19.000 -0.021 0.000 0.815 87 A HN 0.358 nan 8.150 nan 0.000 0.449 88 A N -1.492 121.319 122.820 -0.015 0.000 2.310 88 A HA 0.434 4.754 4.320 -0.001 0.000 0.230 88 A C 1.616 179.194 177.584 -0.011 0.000 1.294 88 A CA 1.000 53.029 52.037 -0.013 0.000 0.898 88 A CB -1.366 17.626 19.000 -0.013 0.000 0.917 88 A HN 1.943 nan 8.150 nan 0.000 0.491 89 G N -1.703 107.090 108.800 -0.011 0.000 2.148 89 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.254 89 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.254 89 G C 0.675 175.571 174.900 -0.007 0.000 0.981 89 G CA 0.322 45.416 45.100 -0.009 0.000 0.670 89 G HN 1.411 nan 8.290 nan 0.000 0.528 90 G N -0.794 108.002 108.800 -0.007 0.000 2.476 90 G HA2 0.623 4.582 3.960 -0.001 0.000 0.286 90 G HA3 0.623 4.582 3.960 -0.001 0.000 0.286 90 G C 0.030 174.928 174.900 -0.003 0.000 1.177 90 G CA -0.827 44.271 45.100 -0.004 0.000 0.870 90 G HN 0.600 nan 8.290 nan 0.000 0.528 91 I N 1.008 121.578 120.570 -0.001 0.000 2.336 91 I HA 0.487 4.656 4.170 -0.001 0.000 0.292 91 I C 0.531 176.651 176.117 0.005 0.000 0.991 91 I CA -0.564 60.737 61.300 0.001 0.000 1.227 91 I CB 1.763 39.763 38.000 0.001 0.000 1.366 91 I HN 0.505 nan 8.210 nan 0.000 0.466 92 A N 5.182 128.009 122.820 0.011 0.000 2.340 92 A HA 0.930 5.249 4.320 -0.001 0.000 0.331 92 A C -0.600 177.007 177.584 0.038 0.000 1.140 92 A CA -0.509 51.543 52.037 0.024 0.000 0.801 92 A CB 1.453 20.473 19.000 0.033 0.000 1.234 92 A HN 0.795 nan 8.150 nan 0.000 0.469 93 A N 0.747 123.594 122.820 0.045 0.000 2.386 93 A HA 0.768 5.087 4.320 -0.001 0.000 0.311 93 A C -1.463 176.186 177.584 0.108 0.000 1.068 93 A CA -0.351 51.721 52.037 0.058 0.000 0.743 93 A CB 0.916 19.922 19.000 0.010 0.000 1.258 93 A HN 1.231 nan 8.150 nan 0.000 0.429 94 F N 3.583 123.512 119.950 -0.035 0.000 2.513 94 F HA 0.455 4.981 4.527 -0.001 0.000 0.358 94 F C -0.655 175.129 175.800 -0.027 0.000 1.118 94 F CA -0.805 57.174 58.000 -0.035 0.000 1.037 94 F CB 1.084 40.072 39.000 -0.019 0.000 1.276 94 F HN 0.382 nan 8.300 nan 0.000 0.446 95 I N 4.325 124.748 120.570 -0.244 0.000 2.311 95 I HA 0.079 4.248 4.170 -0.001 0.000 0.297 95 I C -0.053 175.958 176.117 -0.175 0.000 1.131 95 I CA -0.029 61.185 61.300 -0.143 0.000 1.289 95 I CB -0.130 37.769 38.000 -0.169 0.000 1.446 95 I HN 0.482 nan 8.210 nan 0.000 0.524 96 D N 5.449 125.900 120.400 0.085 0.000 2.232 96 D HA 0.559 5.199 4.640 -0.001 0.000 0.242 96 D C 0.352 176.758 176.300 0.177 0.000 1.093 96 D CA -0.288 53.836 54.000 0.206 0.000 0.845 96 D CB 1.566 42.636 40.800 0.451 0.000 1.124 96 D HN 0.577 nan 8.370 nan 0.000 0.467 97 A N 3.823 126.695 122.820 0.087 0.000 2.661 97 A HA 0.163 4.482 4.320 -0.001 0.000 0.278 97 A C 1.061 178.507 177.584 -0.230 0.000 1.090 97 A CA -0.317 51.711 52.037 -0.015 0.000 0.969 97 A CB 0.312 19.301 19.000 -0.018 0.000 1.240 97 A HN 0.478 nan 8.150 nan 0.000 0.578 98 E N -0.283 119.843 120.200 -0.123 0.000 2.330 98 E HA 0.080 4.429 4.350 -0.001 0.000 0.200 98 E C -0.421 176.104 176.600 -0.126 0.000 0.922 98 E CA 0.346 56.656 56.400 -0.150 0.000 0.935 98 E CB 0.024 29.733 29.700 0.014 0.000 0.917 98 E HN 0.568 nan 8.360 nan 0.000 0.491 99 H N -1.064 118.055 119.070 0.082 0.000 2.826 99 H HA -0.172 4.385 4.556 0.001 0.000 0.306 99 H C 0.670 176.024 175.328 0.044 0.000 1.235 99 H CA 0.758 56.841 56.048 0.059 0.000 1.150 99 H CB -2.306 27.479 29.762 0.039 0.000 1.409 99 H HN 0.252 nan 8.280 nan 0.000 0.420 100 A N -0.508 122.404 122.820 0.154 0.000 2.070 100 A HA 0.250 4.569 4.320 -0.001 0.000 0.202 100 A C 1.134 178.747 177.584 0.049 0.000 1.277 100 A CA 0.139 52.227 52.037 0.085 0.000 0.872 100 A CB 0.572 19.614 19.000 0.071 0.000 0.933 100 A HN 0.187 nan 8.150 nan 0.000 0.475 101 L N 1.461 122.711 121.223 0.045 0.000 2.667 101 L HA 0.046 4.385 4.340 -0.001 0.000 0.296 101 L C -0.512 176.325 176.870 -0.056 0.000 1.252 101 L CA 0.758 55.560 54.840 -0.063 0.000 0.891 101 L CB 0.073 41.972 42.059 -0.267 0.000 1.141 101 L HN 0.304 nan 8.230 nan 0.000 0.501 102 D N 6.818 127.193 120.400 -0.042 0.000 2.438 102 D HA 0.313 4.953 4.640 -0.001 0.000 0.257 102 D C -1.832 174.465 176.300 -0.004 0.000 1.148 102 D CA -1.974 52.022 54.000 -0.007 0.000 0.902 102 D CB 1.365 42.182 40.800 0.027 0.000 1.062 102 D HN 0.389 nan 8.370 nan 0.000 0.518 103 P HA -0.168 nan 4.420 nan 0.000 0.218 103 P C 0.978 178.254 177.300 -0.039 0.000 1.146 103 P CA 0.803 63.860 63.100 -0.071 0.000 0.813 103 P CB 0.712 32.365 31.700 -0.078 0.000 0.778 104 E N -0.724 119.473 120.200 -0.005 0.000 2.077 104 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 104 E C 2.088 178.701 176.600 0.022 0.000 0.989 104 E CA 1.025 57.428 56.400 0.004 0.000 0.800 104 E CB -1.088 28.623 29.700 0.020 0.000 0.746 104 E HN 0.382 nan 8.360 nan 0.000 0.452 105 Y N 1.126 121.388 120.300 -0.063 0.000 2.200 105 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 105 Y C 2.184 178.028 175.900 -0.093 0.000 1.137 105 Y CA 1.432 59.494 58.100 -0.065 0.000 1.163 105 Y CB -0.398 38.029 38.460 -0.056 0.000 0.988 105 Y HN -0.000 nan 8.280 nan 0.000 0.518 106 A N 0.531 123.275 122.820 -0.127 0.000 1.933 106 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 106 A C 2.209 179.652 177.584 -0.234 0.000 1.175 106 A CA 1.884 53.788 52.037 -0.222 0.000 0.628 106 A CB -0.502 18.414 19.000 -0.141 0.000 0.814 106 A HN 0.533 nan 8.150 nan 0.000 0.444 107 K N -0.352 119.948 120.400 -0.166 0.000 2.057 107 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 107 K C 2.148 178.649 176.600 -0.166 0.000 1.050 107 K CA 1.486 57.692 56.287 -0.135 0.000 0.935 107 K CB -0.174 32.273 32.500 -0.089 0.000 0.715 107 K HN 0.508 nan 8.250 nan 0.000 0.439 108 K N 1.536 121.814 120.400 -0.204 0.000 2.160 108 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 108 K C 1.501 177.943 176.600 -0.264 0.000 1.047 108 K CA 1.079 57.240 56.287 -0.210 0.000 0.930 108 K CB 0.000 32.373 32.500 -0.213 0.000 0.720 108 K HN 0.085 nan 8.250 nan 0.000 0.450 109 L N -0.080 120.900 121.223 -0.404 0.000 2.627 109 L HA 0.170 4.510 4.340 -0.001 0.000 0.232 109 L C 0.927 177.668 176.870 -0.216 0.000 1.150 109 L CA 0.452 55.044 54.840 -0.413 0.000 0.917 109 L CB -0.149 41.461 42.059 -0.749 0.000 1.104 109 L HN 0.608 nan 8.230 nan 0.000 0.445 110 G N 0.241 108.944 108.800 -0.162 0.000 2.132 110 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.234 110 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.234 110 G C 0.161 175.009 174.900 -0.088 0.000 0.989 110 G CA -0.042 45.001 45.100 -0.096 0.000 0.676 110 G HN 0.129 nan 8.290 nan 0.000 0.522 111 V N 0.753 120.597 119.914 -0.116 0.000 2.649 111 V HA 0.439 4.559 4.120 -0.001 0.000 0.292 111 V C 0.593 176.642 176.094 -0.075 0.000 1.055 111 V CA 0.327 62.573 62.300 -0.091 0.000 1.023 111 V CB 1.769 33.526 31.823 -0.110 0.000 0.992 111 V HN 0.392 nan 8.190 nan 0.000 0.480 112 D N 2.570 122.937 120.400 -0.055 0.000 2.524 112 D HA 0.129 4.769 4.640 -0.001 0.000 0.222 112 D C 1.447 177.719 176.300 -0.047 0.000 1.142 112 D CA 0.195 54.167 54.000 -0.046 0.000 0.973 112 D CB 0.885 41.664 40.800 -0.034 0.000 1.025 112 D HN 0.700 nan 8.370 nan 0.000 0.519 113 T N 0.173 114.692 114.554 -0.057 0.000 2.759 113 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 113 T C 1.323 175.995 174.700 -0.045 0.000 1.042 113 T CA 1.069 63.133 62.100 -0.061 0.000 1.140 113 T CB -0.156 68.670 68.868 -0.071 0.000 0.864 113 T HN 0.171 nan 8.240 nan 0.000 0.455 114 D N 1.614 121.992 120.400 -0.037 0.000 2.158 114 D HA -0.044 4.596 4.640 -0.001 0.000 0.197 114 D C 2.215 178.502 176.300 -0.022 0.000 0.995 114 D CA 1.416 55.399 54.000 -0.028 0.000 0.846 114 D CB -0.432 40.352 40.800 -0.025 0.000 0.941 114 D HN 0.471 nan 8.370 nan 0.000 0.456 115 S N -0.232 115.455 115.700 -0.021 0.000 2.593 115 S HA 0.072 4.541 4.470 -0.001 0.000 0.217 115 S C 0.685 175.279 174.600 -0.009 0.000 0.966 115 S CA -0.452 57.739 58.200 -0.014 0.000 0.914 115 S CB 0.253 63.444 63.200 -0.014 0.000 0.776 115 S HN 0.137 nan 8.310 nan 0.000 0.523 116 L N 2.974 124.189 121.223 -0.014 0.000 2.361 116 L HA 0.323 4.663 4.340 -0.001 0.000 0.278 116 L C -0.752 176.124 176.870 0.010 0.000 1.113 116 L CA -0.284 54.554 54.840 -0.003 0.000 0.849 116 L CB 0.157 42.202 42.059 -0.023 0.000 1.155 116 L HN -0.019 nan 8.230 nan 0.000 0.452 117 L N 6.220 127.461 121.223 0.030 0.000 2.349 117 L HA 0.457 4.797 4.340 -0.001 0.000 0.275 117 L C -0.280 176.635 176.870 0.076 0.000 1.115 117 L CA 0.279 55.142 54.840 0.038 0.000 0.820 117 L CB 1.359 43.437 42.059 0.032 0.000 1.135 117 L HN 0.379 nan 8.230 nan 0.000 0.445 118 V N 1.777 121.732 119.914 0.067 0.000 2.686 118 V HA 0.672 4.792 4.120 -0.001 0.000 0.306 118 V C -0.377 175.766 176.094 0.082 0.000 1.065 118 V CA -0.573 61.793 62.300 0.110 0.000 0.894 118 V CB 1.991 33.856 31.823 0.070 0.000 1.004 118 V HN 0.758 nan 8.190 nan 0.000 0.424 119 S N 3.405 119.167 115.700 0.102 0.000 2.526 119 S HA 0.625 5.094 4.470 -0.001 0.000 0.293 119 S C -0.935 173.720 174.600 0.090 0.000 1.092 119 S CA -0.541 57.700 58.200 0.067 0.000 0.980 119 S CB 1.954 65.180 63.200 0.043 0.000 1.048 119 S HN 0.766 nan 8.310 nan 0.000 0.483 120 Q N 3.034 122.877 119.800 0.072 0.000 3.122 120 Q HA 0.302 4.641 4.340 -0.001 0.000 0.282 120 Q C -2.579 173.477 176.000 0.094 0.000 0.947 120 Q CA -1.610 54.257 55.803 0.107 0.000 0.812 120 Q CB 1.159 29.925 28.738 0.046 0.000 1.333 120 Q HN 0.476 nan 8.270 nan 0.000 0.430 121 P HA -0.075 nan 4.420 nan 0.000 0.265 121 P C 0.066 177.407 177.300 0.068 0.000 1.187 121 P CA 0.156 63.291 63.100 0.059 0.000 0.766 121 P CB 0.780 32.507 31.700 0.046 0.000 0.820 122 D N -0.287 120.142 120.400 0.049 0.000 2.277 122 D HA -0.029 4.611 4.640 -0.001 0.000 0.208 122 D C 0.974 177.298 176.300 0.040 0.000 0.962 122 D CA 1.247 55.275 54.000 0.047 0.000 0.865 122 D CB 0.076 40.896 40.800 0.034 0.000 0.939 122 D HN 0.535 nan 8.370 nan 0.000 0.510 123 T N -5.126 109.448 114.554 0.033 0.000 2.731 123 T HA 0.492 4.842 4.350 -0.001 0.000 0.300 123 T C 1.241 175.956 174.700 0.025 0.000 1.283 123 T CA -0.351 61.765 62.100 0.026 0.000 1.005 123 T CB 1.425 70.305 68.868 0.020 0.000 1.420 123 T HN -0.134 nan 8.240 nan 0.000 0.503 124 G N 0.108 108.921 108.800 0.021 0.000 2.402 124 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.216 124 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.216 124 G C 1.023 175.937 174.900 0.024 0.000 1.162 124 G CA 0.957 46.071 45.100 0.023 0.000 0.777 124 G HN 0.794 nan 8.290 nan 0.000 0.539 125 E N 0.121 120.332 120.200 0.018 0.000 2.058 125 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 125 E C 2.423 179.033 176.600 0.017 0.000 0.997 125 E CA 1.376 57.785 56.400 0.015 0.000 0.801 125 E CB -0.332 29.375 29.700 0.012 0.000 0.746 125 E HN 0.619 nan 8.360 nan 0.000 0.450 126 Q N 0.097 119.908 119.800 0.018 0.000 2.061 126 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 126 Q C 2.098 178.109 176.000 0.019 0.000 0.984 126 Q CA 1.695 57.509 55.803 0.018 0.000 0.846 126 Q CB -0.211 28.539 28.738 0.020 0.000 0.902 126 Q HN 0.303 nan 8.270 nan 0.000 0.421 127 A N 0.796 123.629 122.820 0.023 0.000 1.851 127 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 127 A C 2.069 179.663 177.584 0.018 0.000 1.195 127 A CA 1.629 53.678 52.037 0.019 0.000 0.622 127 A CB -0.971 18.042 19.000 0.022 0.000 0.831 127 A HN 0.470 nan 8.150 nan 0.000 0.444 128 L N -1.208 120.035 121.223 0.034 0.000 2.083 128 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 128 L C 2.648 179.534 176.870 0.027 0.000 1.083 128 L CA 1.786 56.655 54.840 0.047 0.000 0.752 128 L CB -0.439 41.654 42.059 0.056 0.000 0.899 128 L HN 0.556 nan 8.230 nan 0.000 0.433 129 E N 0.557 120.768 120.200 0.018 0.000 2.110 129 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 129 E C 2.200 178.805 176.600 0.008 0.000 0.988 129 E CA 1.112 57.518 56.400 0.011 0.000 0.804 129 E CB 0.019 29.724 29.700 0.010 0.000 0.745 129 E HN 0.428 nan 8.360 nan 0.000 0.458 130 I N 0.191 120.765 120.570 0.007 0.000 2.353 130 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 130 I C 2.379 178.494 176.117 -0.003 0.000 1.119 130 I CA 0.804 62.106 61.300 0.004 0.000 1.417 130 I CB -0.297 37.706 38.000 0.006 0.000 1.078 130 I HN 0.182 nan 8.210 nan 0.000 0.421 131 A N 0.523 123.338 122.820 -0.009 0.000 1.898 131 A HA -0.287 4.032 4.320 -0.001 0.000 0.216 131 A C 1.978 179.556 177.584 -0.010 0.000 1.181 131 A CA 2.235 54.258 52.037 -0.025 0.000 0.620 131 A CB -0.728 18.245 19.000 -0.044 0.000 0.819 131 A HN 0.444 nan 8.150 nan 0.000 0.442 132 D N -0.871 119.532 120.400 0.004 0.000 2.117 132 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 132 D C 2.000 178.302 176.300 0.003 0.000 0.987 132 D CA 1.648 55.652 54.000 0.007 0.000 0.829 132 D CB -0.155 40.649 40.800 0.008 0.000 0.961 132 D HN 0.457 nan 8.370 nan 0.000 0.460 133 M N -0.447 119.154 119.600 0.002 0.000 2.117 133 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 133 M C 2.156 178.456 176.300 0.000 0.000 1.065 133 M CA 1.028 56.329 55.300 0.002 0.000 1.114 133 M CB -0.151 32.451 32.600 0.003 0.000 1.361 133 M HN 0.141 nan 8.290 nan 0.000 0.408 134 L N -0.875 120.347 121.223 -0.003 0.000 2.056 134 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 134 L C 2.425 179.292 176.870 -0.004 0.000 1.078 134 L CA 0.749 55.587 54.840 -0.004 0.000 0.749 134 L CB -0.705 41.349 42.059 -0.008 0.000 0.901 134 L HN 0.113 nan 8.230 nan 0.000 0.433 135 V N 0.066 119.976 119.914 -0.005 0.000 2.255 135 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 135 V C 2.328 178.423 176.094 0.002 0.000 1.051 135 V CA 1.769 64.067 62.300 -0.003 0.000 1.018 135 V CB -0.638 31.185 31.823 0.001 0.000 0.641 135 V HN 0.435 nan 8.190 nan 0.000 0.445 136 R N 0.820 121.322 120.500 0.003 0.000 2.395 136 R HA -0.064 4.276 4.340 -0.001 0.000 0.203 136 R C 1.903 178.205 176.300 0.003 0.000 1.076 136 R CA 1.041 57.144 56.100 0.004 0.000 1.059 136 R CB -0.377 29.926 30.300 0.004 0.000 0.860 136 R HN 0.708 nan 8.270 nan 0.000 0.476 137 S N -1.360 114.341 115.700 0.002 0.000 2.540 137 S HA 0.125 4.594 4.470 -0.001 0.000 0.218 137 S C 1.501 176.102 174.600 0.002 0.000 0.977 137 S CA 0.151 58.353 58.200 0.002 0.000 0.918 137 S CB 0.737 63.938 63.200 0.001 0.000 0.806 137 S HN 0.405 nan 8.310 nan 0.000 0.496 138 G N 1.251 110.052 108.800 0.003 0.000 2.219 138 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.271 138 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.271 138 G C 1.026 175.927 174.900 0.002 0.000 0.991 138 G CA 0.445 45.547 45.100 0.003 0.000 0.685 138 G HN 1.195 nan 8.290 nan 0.000 0.531 139 A N -0.799 122.021 122.820 0.001 0.000 2.016 139 A HA 0.558 4.878 4.320 -0.001 0.000 0.217 139 A C 1.349 178.933 177.584 -0.000 0.000 1.162 139 A CA 0.825 52.862 52.037 0.000 0.000 0.662 139 A CB 0.056 19.056 19.000 0.000 0.000 0.812 139 A HN 0.641 nan 8.150 nan 0.000 0.450 140 L N -0.089 121.133 121.223 -0.001 0.000 2.350 140 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 140 L C 0.322 177.191 176.870 -0.002 0.000 1.099 140 L CA -0.523 54.316 54.840 -0.002 0.000 0.808 140 L CB 0.990 43.046 42.059 -0.005 0.000 1.149 140 L HN 0.112 nan 8.230 nan 0.000 0.442 141 D N 1.300 121.699 120.400 -0.001 0.000 2.338 141 D HA 0.306 4.946 4.640 -0.001 0.000 0.208 141 D C -0.096 176.202 176.300 -0.002 0.000 0.997 141 D CA 0.700 54.700 54.000 -0.001 0.000 0.880 141 D CB 0.931 41.731 40.800 -0.001 0.000 0.980 141 D HN 0.327 nan 8.370 nan 0.000 0.509 142 I N -0.019 120.548 120.570 -0.005 0.000 2.918 142 I HA 0.382 4.552 4.170 -0.001 0.000 0.301 142 I C -2.052 174.050 176.117 -0.024 0.000 1.312 142 I CA -0.946 60.347 61.300 -0.012 0.000 1.007 142 I CB 2.394 40.393 38.000 -0.002 0.000 1.281 142 I HN -0.272 nan 8.210 nan 0.000 0.440 143 I N 7.103 127.637 120.570 -0.061 0.000 2.571 143 I HA 0.484 4.653 4.170 -0.001 0.000 0.289 143 I C -1.673 174.326 176.117 -0.196 0.000 1.115 143 I CA -0.512 60.726 61.300 -0.103 0.000 1.045 143 I CB 1.858 39.789 38.000 -0.116 0.000 1.238 143 I HN 0.285 nan 8.210 nan 0.000 0.424 144 V N 8.069 127.847 119.914 -0.227 0.000 2.435 144 V HA 0.451 4.571 4.120 -0.001 0.000 0.290 144 V C -0.263 175.455 176.094 -0.626 0.000 1.030 144 V CA -0.472 61.603 62.300 -0.374 0.000 0.881 144 V CB 1.601 33.273 31.823 -0.252 0.000 0.983 144 V HN 0.458 nan 8.190 nan 0.000 0.445 145 I N 3.932 124.132 120.570 -0.617 0.000 2.328 145 I HA 0.343 4.512 4.170 -0.001 0.000 0.287 145 I C 0.083 175.952 176.117 -0.413 0.000 1.012 145 I CA -0.012 60.955 61.300 -0.555 0.000 1.195 145 I CB 1.200 38.838 38.000 -0.603 0.000 1.350 145 I HN 0.491 nan 8.210 nan 0.000 0.464 146 D N 4.639 124.773 120.400 -0.445 0.000 2.308 146 D HA 0.208 4.847 4.640 -0.001 0.000 0.251 146 D C -0.144 176.112 176.300 -0.073 0.000 1.127 146 D CA 0.405 54.277 54.000 -0.212 0.000 0.876 146 D CB 0.950 41.688 40.800 -0.102 0.000 1.176 146 D HN 0.536 nan 8.370 nan 0.000 0.446 147 S N 1.725 117.420 115.700 -0.009 0.000 3.530 147 S HA -0.137 4.332 4.470 -0.001 0.000 0.472 147 S C 1.558 176.185 174.600 0.044 0.000 0.818 147 S CA 0.081 58.294 58.200 0.023 0.000 1.367 147 S CB -1.102 62.100 63.200 0.004 0.000 0.912 147 S HN 0.462 nan 8.310 nan 0.000 0.672 148 V N 1.063 121.031 119.914 0.089 0.000 2.357 148 V HA -0.406 3.714 4.120 -0.001 0.000 0.257 148 V C 2.521 178.646 176.094 0.051 0.000 1.082 148 V CA 2.807 65.168 62.300 0.103 0.000 1.078 148 V CB -0.885 30.998 31.823 0.100 0.000 0.663 148 V HN 1.023 nan 8.190 nan 0.000 0.455 149 A N -0.709 122.132 122.820 0.035 0.000 1.968 149 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 149 A C 2.211 179.799 177.584 0.008 0.000 1.169 149 A CA 1.413 53.460 52.037 0.017 0.000 0.638 149 A CB -0.477 18.531 19.000 0.013 0.000 0.812 149 A HN 0.634 nan 8.150 nan 0.000 0.446 150 A N -0.606 122.216 122.820 0.003 0.000 2.235 150 A HA 0.341 4.660 4.320 -0.001 0.000 0.208 150 A C 1.023 178.605 177.584 -0.002 0.000 1.172 150 A CA 0.098 52.126 52.037 -0.015 0.000 0.786 150 A CB -0.529 18.446 19.000 -0.041 0.000 0.804 150 A HN 0.405 nan 8.150 nan 0.000 0.479 151 L N 1.763 122.995 121.223 0.014 0.000 2.934 151 L HA 0.139 4.479 4.340 -0.001 0.000 0.233 151 L C 0.275 177.154 176.870 0.015 0.000 1.358 151 L CA -0.616 54.237 54.840 0.022 0.000 1.233 151 L CB -0.168 41.916 42.059 0.041 0.000 1.594 151 L HN 0.309 nan 8.230 nan 0.000 0.439 152 V N -1.222 118.697 119.914 0.009 0.000 2.521 152 V HA 0.329 4.448 4.120 -0.001 0.000 0.286 152 V C -2.160 173.940 176.094 0.010 0.000 1.034 152 V CA -1.967 60.337 62.300 0.008 0.000 1.045 152 V CB 0.046 31.871 31.823 0.004 0.000 0.974 152 V HN 0.193 nan 8.190 nan 0.000 0.480 153 P HA 0.041 nan 4.420 nan 0.000 0.267 153 P C 0.795 178.101 177.300 0.010 0.000 1.195 153 P CA 0.044 63.149 63.100 0.009 0.000 0.773 153 P CB 0.405 32.110 31.700 0.007 0.000 0.837 154 R N 3.147 123.653 120.500 0.011 0.000 2.091 154 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 154 R C 1.817 178.123 176.300 0.009 0.000 1.136 154 R CA 2.060 58.166 56.100 0.011 0.000 0.959 154 R CB -0.954 29.352 30.300 0.011 0.000 0.856 154 R HN 0.519 nan 8.270 nan 0.000 0.437 155 A N 1.002 123.827 122.820 0.008 0.000 1.908 155 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 155 A C 2.058 179.646 177.584 0.007 0.000 1.181 155 A CA 1.772 53.812 52.037 0.007 0.000 0.627 155 A CB -0.574 18.429 19.000 0.006 0.000 0.818 155 A HN 0.641 nan 8.150 nan 0.000 0.445 156 E N -0.422 119.782 120.200 0.007 0.000 2.072 156 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 156 E C 1.927 178.532 176.600 0.007 0.000 0.982 156 E CA 0.853 57.256 56.400 0.006 0.000 0.803 156 E CB -0.171 29.532 29.700 0.006 0.000 0.755 156 E HN 0.668 nan 8.360 nan 0.000 0.453 157 I N 1.387 121.962 120.570 0.009 0.000 2.099 157 I HA -0.231 3.939 4.170 -0.001 0.000 0.239 157 I C 0.634 176.758 176.117 0.011 0.000 1.066 157 I CA 1.080 62.387 61.300 0.011 0.000 1.324 157 I CB -0.242 37.767 38.000 0.015 0.000 1.037 157 I HN 0.066 nan 8.210 nan 0.000 0.401 158 E N 2.024 122.230 120.200 0.011 0.000 2.292 158 E HA 0.146 4.495 4.350 -0.001 0.000 0.265 158 E C 0.338 176.943 176.600 0.008 0.000 1.093 158 E CA -0.320 56.086 56.400 0.010 0.000 0.922 158 E CB 0.289 29.994 29.700 0.009 0.000 1.001 158 E HN 0.346 nan 8.360 nan 0.000 0.444 159 G N 4.177 112.982 108.800 0.008 0.000 2.093 159 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.257 159 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.257 159 G C -0.165 174.738 174.900 0.006 0.000 1.004 159 G CA 0.219 45.323 45.100 0.007 0.000 0.949 159 G HN 0.538 nan 8.290 nan 0.000 0.400 160 E N 0.840 121.043 120.200 0.005 0.000 2.340 160 E HA 0.524 4.873 4.350 -0.001 0.000 0.273 160 E C 0.888 177.490 176.600 0.004 0.000 0.891 160 E CA -0.878 55.525 56.400 0.004 0.000 0.757 160 E CB 1.541 31.244 29.700 0.005 0.000 1.231 160 E HN 0.725 nan 8.360 nan 0.000 0.439 161 M N 0.537 120.139 119.600 0.003 0.000 2.231 161 M HA 0.153 4.633 4.480 -0.001 0.000 0.299 161 M C 1.275 177.577 176.300 0.002 0.000 1.076 161 M CA 1.385 56.687 55.300 0.003 0.000 1.152 161 M CB -0.740 31.861 32.600 0.002 0.000 1.414 161 M HN 0.753 nan 8.290 nan 0.000 0.439 162 G N 0.043 108.844 108.800 0.002 0.000 2.882 162 G HA2 0.405 4.364 3.960 -0.001 0.000 0.206 162 G HA3 0.405 4.364 3.960 -0.001 0.000 0.206 162 G C 0.250 175.151 174.900 0.002 0.000 1.155 162 G CA 1.030 46.131 45.100 0.002 0.000 0.800 162 G HN 1.429 nan 8.290 nan 0.000 0.524 163 D N -1.960 118.441 120.400 0.002 0.000 2.185 163 D HA 0.661 5.301 4.640 -0.001 0.000 0.247 163 D C 1.032 177.333 176.300 0.002 0.000 1.027 163 D CA 0.074 54.075 54.000 0.001 0.000 0.861 163 D CB 0.248 41.049 40.800 0.001 0.000 1.202 163 D HN 1.025 nan 8.370 nan 0.000 0.453 164 S N -1.727 113.974 115.700 0.001 0.000 3.228 164 S HA 0.001 4.470 4.470 -0.001 0.000 0.282 164 S C 0.782 175.383 174.600 0.002 0.000 1.286 164 S CA 1.928 60.129 58.200 0.001 0.000 1.066 164 S CB -2.707 60.494 63.200 0.002 0.000 1.277 164 S HN 2.375 nan 8.310 nan 0.000 0.661 165 H N -0.398 118.673 119.070 0.002 0.000 3.086 165 H HA 0.697 5.253 4.556 -0.001 0.000 0.265 165 H C 0.568 175.897 175.328 0.001 0.000 1.092 165 H CA 0.587 56.636 56.048 0.002 0.000 1.487 165 H CB 0.609 30.372 29.762 0.002 0.000 1.514 165 H HN 1.575 nan 8.280 nan 0.000 0.497 166 V N 2.805 122.720 119.914 0.002 0.000 3.204 166 V HA 0.775 4.894 4.120 -0.001 0.000 0.316 166 V C 1.315 177.410 176.094 0.002 0.000 1.160 166 V CA 0.089 62.390 62.300 0.002 0.000 1.044 166 V CB 2.226 34.050 31.823 0.002 0.000 1.136 166 V HN 1.032 nan 8.190 nan 0.000 0.455 167 G N 1.358 110.160 108.800 0.002 0.000 3.471 167 G HA2 0.143 4.102 3.960 -0.001 0.000 0.254 167 G HA3 0.143 4.102 3.960 -0.001 0.000 0.254 167 G C 0.633 175.536 174.900 0.004 0.000 1.199 167 G CA 0.151 45.253 45.100 0.003 0.000 1.683 167 G HN 0.640 nan 8.290 nan 0.000 0.625 168 L N 0.187 121.412 121.223 0.004 0.000 2.079 168 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 168 L C 2.774 179.646 176.870 0.004 0.000 1.081 168 L CA 2.049 56.891 54.840 0.004 0.000 0.752 168 L CB -0.270 41.791 42.059 0.004 0.000 0.896 168 L HN 0.498 nan 8.230 nan 0.000 0.433 169 Q N -1.154 118.649 119.800 0.004 0.000 2.084 169 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 169 Q C 2.104 178.105 176.000 0.003 0.000 0.978 169 Q CA 1.693 57.498 55.803 0.004 0.000 0.844 169 Q CB -0.158 28.582 28.738 0.004 0.000 0.898 169 Q HN 0.628 nan 8.270 nan 0.000 0.426 170 A N 0.508 123.331 122.820 0.005 0.000 2.014 170 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 170 A C 1.945 179.537 177.584 0.013 0.000 1.163 170 A CA 1.007 53.050 52.037 0.009 0.000 0.652 170 A CB -0.264 18.744 19.000 0.014 0.000 0.808 170 A HN 0.320 nan 8.150 nan 0.000 0.449 171 R N -1.097 119.409 120.500 0.010 0.000 2.073 171 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 171 R C 2.109 178.411 176.300 0.004 0.000 1.120 171 R CA 1.221 57.328 56.100 0.011 0.000 0.967 171 R CB -0.596 29.708 30.300 0.007 0.000 0.862 171 R HN 0.474 nan 8.270 nan 0.000 0.436 172 L N 0.891 122.115 121.223 0.001 0.000 1.971 172 L HA -0.221 4.118 4.340 -0.001 0.000 0.215 172 L C 2.341 179.201 176.870 -0.017 0.000 1.072 172 L CA 1.896 56.734 54.840 -0.004 0.000 0.758 172 L CB -0.434 41.626 42.059 0.001 0.000 0.889 172 L HN 0.114 nan 8.230 nan 0.000 0.433 173 M N -1.138 118.449 119.600 -0.021 0.000 2.202 173 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 173 M C 2.202 178.455 176.300 -0.078 0.000 1.063 173 M CA 1.804 57.070 55.300 -0.056 0.000 1.097 173 M CB -0.444 32.123 32.600 -0.055 0.000 1.382 173 M HN 0.352 nan 8.290 nan 0.000 0.413 174 S N 0.010 115.700 115.700 -0.017 0.000 2.335 174 S HA -0.161 4.308 4.470 -0.001 0.000 0.216 174 S C 1.733 176.312 174.600 -0.035 0.000 1.032 174 S CA 1.550 59.771 58.200 0.035 0.000 1.000 174 S CB -0.329 62.919 63.200 0.080 0.000 0.928 174 S HN 0.613 nan 8.310 nan 0.000 0.434 175 Q N 1.041 120.828 119.800 -0.021 0.000 2.112 175 Q HA -0.135 4.205 4.340 -0.001 0.000 0.206 175 Q C 2.420 178.370 176.000 -0.083 0.000 0.987 175 Q CA 1.543 57.327 55.803 -0.033 0.000 0.858 175 Q CB -0.439 28.290 28.738 -0.014 0.000 0.905 175 Q HN 0.571 nan 8.270 nan 0.000 0.420 176 A N 1.031 123.798 122.820 -0.088 0.000 1.908 176 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 176 A C 2.092 179.570 177.584 -0.177 0.000 1.181 176 A CA 1.213 53.195 52.037 -0.092 0.000 0.627 176 A CB -0.669 18.300 19.000 -0.052 0.000 0.818 176 A HN 0.307 nan 8.150 nan 0.000 0.445 177 L N -1.286 119.736 121.223 -0.335 0.000 2.109 177 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 177 L C 2.807 179.201 176.870 -0.794 0.000 1.086 177 L CA 1.483 55.953 54.840 -0.616 0.000 0.760 177 L CB -0.487 41.024 42.059 -0.914 0.000 0.910 177 L HN 0.518 nan 8.230 nan 0.000 0.437 178 R N 1.512 121.618 120.500 -0.658 0.000 2.080 178 R HA -0.231 4.108 4.340 -0.001 0.000 0.236 178 R C 2.334 178.557 176.300 -0.128 0.000 1.137 178 R CA 2.259 58.180 56.100 -0.298 0.000 0.943 178 R CB -0.091 30.198 30.300 -0.019 0.000 0.846 178 R HN 0.424 nan 8.270 nan 0.000 0.431 179 K N -0.459 119.880 120.400 -0.103 0.000 2.228 179 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 179 K C 2.125 178.700 176.600 -0.043 0.000 1.051 179 K CA 1.247 57.507 56.287 -0.046 0.000 0.960 179 K CB -0.259 32.224 32.500 -0.029 0.000 0.743 179 K HN 0.205 nan 8.250 nan 0.000 0.458 180 M N 2.428 121.986 119.600 -0.069 0.000 2.200 180 M HA -0.136 4.343 4.480 -0.001 0.000 0.265 180 M C 1.828 178.121 176.300 -0.011 0.000 1.066 180 M CA 1.994 57.277 55.300 -0.028 0.000 1.127 180 M CB -0.355 32.243 32.600 -0.003 0.000 1.379 180 M HN 0.433 nan 8.290 nan 0.000 0.420 181 T N -1.652 112.878 114.554 -0.040 0.000 2.665 181 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 181 T C 1.840 176.566 174.700 0.043 0.000 1.035 181 T CA 1.635 63.748 62.100 0.021 0.000 1.151 181 T CB -1.752 67.151 68.868 0.059 0.000 0.862 181 T HN 0.544 nan 8.240 nan 0.000 0.438 182 G N 1.463 110.284 108.800 0.036 0.000 2.440 182 G HA2 0.030 3.990 3.960 -0.001 0.000 0.218 182 G HA3 0.030 3.990 3.960 -0.001 0.000 0.218 182 G C 1.954 176.872 174.900 0.029 0.000 1.154 182 G CA 1.053 46.176 45.100 0.039 0.000 0.767 182 G HN 0.784 nan 8.290 nan 0.000 0.552 183 A N 0.548 123.380 122.820 0.021 0.000 1.902 183 A HA 0.086 4.406 4.320 -0.001 0.000 0.217 183 A C 2.443 180.040 177.584 0.021 0.000 1.181 183 A CA 1.293 53.340 52.037 0.018 0.000 0.623 183 A CB -0.469 18.538 19.000 0.012 0.000 0.818 183 A HN 0.351 nan 8.150 nan 0.000 0.443 184 L N -0.409 120.831 121.223 0.028 0.000 2.079 184 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 184 L C 2.551 179.441 176.870 0.032 0.000 1.081 184 L CA 1.796 56.656 54.840 0.033 0.000 0.752 184 L CB -0.535 41.554 42.059 0.050 0.000 0.896 184 L HN 0.595 nan 8.230 nan 0.000 0.433 185 N N 0.121 118.843 118.700 0.036 0.000 2.058 185 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 185 N C 1.582 177.108 175.510 0.026 0.000 1.037 185 N CA 1.660 54.731 53.050 0.035 0.000 0.848 185 N CB -0.065 38.446 38.487 0.040 0.000 1.021 185 N HN 0.215 nan 8.380 nan 0.000 0.422 186 N N -0.134 118.580 118.700 0.023 0.000 2.120 186 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 186 N C 1.784 177.302 175.510 0.014 0.000 1.024 186 N CA 1.601 54.661 53.050 0.017 0.000 0.852 186 N CB -0.714 37.782 38.487 0.016 0.000 1.003 186 N HN 0.498 nan 8.380 nan 0.000 0.424 187 S N -0.466 115.242 115.700 0.015 0.000 2.414 187 S HA 0.097 4.566 4.470 -0.001 0.000 0.227 187 S C 1.540 176.146 174.600 0.011 0.000 1.022 187 S CA 1.060 59.266 58.200 0.011 0.000 0.958 187 S CB -0.292 62.914 63.200 0.010 0.000 0.797 187 S HN 0.478 nan 8.310 nan 0.000 0.493 188 G N 0.750 109.559 108.800 0.015 0.000 2.149 188 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.235 188 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.235 188 G C 0.008 174.915 174.900 0.012 0.000 1.018 188 G CA 0.228 45.336 45.100 0.015 0.000 0.728 188 G HN 0.702 nan 8.290 nan 0.000 0.508 189 T N 1.463 116.025 114.554 0.013 0.000 2.799 189 T HA 0.553 4.903 4.350 -0.001 0.000 0.286 189 T C 0.461 175.168 174.700 0.012 0.000 0.973 189 T CA 0.147 62.251 62.100 0.007 0.000 1.035 189 T CB 1.600 70.468 68.868 0.001 0.000 0.932 189 T HN 0.211 nan 8.240 nan 0.000 0.469 190 T N 3.128 117.686 114.554 0.007 0.000 2.780 190 T HA 0.525 4.875 4.350 -0.001 0.000 0.294 190 T C 0.166 174.861 174.700 -0.009 0.000 0.949 190 T CA -0.596 61.512 62.100 0.012 0.000 1.074 190 T CB 0.658 69.532 68.868 0.010 0.000 0.910 190 T HN 0.697 nan 8.240 nan 0.000 0.501 191 A N 4.677 127.501 122.820 0.006 0.000 2.277 191 A HA 0.606 4.925 4.320 -0.001 0.000 0.318 191 A C 0.011 177.555 177.584 -0.066 0.000 1.339 191 A CA -0.702 51.291 52.037 -0.073 0.000 0.875 191 A CB 0.043 19.032 19.000 -0.019 0.000 1.158 191 A HN 0.896 nan 8.150 nan 0.000 0.514 192 I N 2.854 123.336 120.570 -0.146 0.000 2.312 192 I HA 0.219 4.388 4.170 -0.001 0.000 0.291 192 I C -0.871 175.121 176.117 -0.208 0.000 1.031 192 I CA -0.006 61.249 61.300 -0.075 0.000 1.293 192 I CB 0.497 38.468 38.000 -0.048 0.000 1.403 192 I HN 0.526 nan 8.210 nan 0.000 0.484 193 F N 6.752 126.696 119.950 -0.010 0.000 2.410 193 F HA 0.442 4.968 4.527 -0.001 0.000 0.349 193 F C 0.473 176.277 175.800 0.006 0.000 1.117 193 F CA -0.433 57.558 58.000 -0.016 0.000 1.104 193 F CB 1.065 40.068 39.000 0.004 0.000 1.122 193 F HN 0.233 nan 8.300 nan 0.000 0.483 194 I N 3.860 124.493 120.570 0.104 0.000 2.304 194 I HA 0.174 4.343 4.170 -0.001 0.000 0.291 194 I C -0.205 175.987 176.117 0.125 0.000 1.018 194 I CA -0.486 60.872 61.300 0.097 0.000 1.260 194 I CB 0.849 38.874 38.000 0.042 0.000 1.390 194 I HN 0.473 nan 8.210 nan 0.000 0.475 195 N N 6.296 125.088 118.700 0.153 0.000 2.817 195 N HA 0.178 4.918 4.740 -0.001 0.000 0.234 195 N C -0.702 174.888 175.510 0.133 0.000 1.066 195 N CA -0.394 52.743 53.050 0.146 0.000 0.926 195 N CB 0.610 39.206 38.487 0.180 0.000 1.176 195 N HN 0.506 nan 8.380 nan 0.000 0.506 196 Q N 1.996 121.850 119.800 0.091 0.000 2.307 196 Q HA 0.327 4.667 4.340 -0.001 0.000 0.259 196 Q C -0.480 175.558 176.000 0.063 0.000 0.998 196 Q CA -0.349 55.500 55.803 0.076 0.000 0.923 196 Q CB 0.623 29.394 28.738 0.055 0.000 1.196 196 Q HN 0.503 nan 8.270 nan 0.000 0.416 197 L N -0.766 120.498 121.223 0.069 0.000 2.341 197 L HA 0.989 5.329 4.340 -0.001 0.000 0.267 197 L C -0.208 176.681 176.870 0.032 0.000 1.009 197 L CA -0.832 54.032 54.840 0.040 0.000 0.819 197 L CB 1.314 43.388 42.059 0.026 0.000 1.323 197 L HN 0.384 nan 8.230 nan 0.000 0.425 210 T N 1.184 115.686 114.554 -0.087 0.000 3.842 210 T HA 0.666 5.015 4.350 -0.001 0.000 0.267 210 T C 1.383 176.044 174.700 -0.066 0.000 1.173 210 T CA 1.410 63.441 62.100 -0.116 0.000 1.142 210 T CB -1.554 67.202 68.868 -0.188 0.000 1.191 210 T HN 2.356 nan 8.240 nan 0.000 0.895 211 T N 0.071 114.599 114.554 -0.043 0.000 4.466 211 T HA 0.254 4.603 4.350 -0.001 0.000 0.322 211 T C 2.254 176.946 174.700 -0.014 0.000 0.836 211 T CA 2.207 64.294 62.100 -0.020 0.000 2.023 211 T CB -2.508 66.356 68.868 -0.007 0.000 1.915 211 T HN 2.592 nan 8.240 nan 0.000 0.947 212 T N -2.257 112.287 114.554 -0.017 0.000 12.892 212 T HA 0.008 4.357 4.350 -0.001 0.000 0.418 212 T C 2.801 177.497 174.700 -0.007 0.000 1.450 212 T CA 2.576 64.670 62.100 -0.009 0.000 2.382 212 T CB -1.932 66.934 68.868 -0.004 0.000 2.816 212 T HN 2.338 nan 8.240 nan 0.000 0.702 213 G N 0.477 109.271 108.800 -0.010 0.000 2.551 213 G HA2 0.398 4.357 3.960 -0.001 0.000 0.216 213 G HA3 0.398 4.357 3.960 -0.001 0.000 0.216 213 G C 1.780 176.661 174.900 -0.032 0.000 1.137 213 G CA 1.055 46.144 45.100 -0.017 0.000 0.798 213 G HN 1.637 nan 8.290 nan 0.000 0.536 214 G N 0.488 109.267 108.800 -0.035 0.000 2.708 214 G HA2 0.139 4.099 3.960 -0.001 0.000 0.210 214 G HA3 0.139 4.099 3.960 -0.001 0.000 0.210 214 G C 1.697 176.564 174.900 -0.056 0.000 1.141 214 G CA 1.621 46.689 45.100 -0.054 0.000 0.788 214 G HN 0.711 nan 8.290 nan 0.000 0.531 215 K N 0.884 121.273 120.400 -0.018 0.000 1.985 215 K HA 0.315 4.635 4.320 -0.001 0.000 0.210 215 K C 2.777 179.439 176.600 0.103 0.000 1.047 215 K CA 1.753 58.055 56.287 0.025 0.000 0.932 215 K CB -1.075 31.456 32.500 0.052 0.000 0.716 215 K HN 0.482 nan 8.250 nan 0.000 0.439 216 A N 0.251 123.150 122.820 0.132 0.000 1.929 216 A HA 0.134 4.454 4.320 -0.001 0.000 0.216 216 A C 2.351 180.078 177.584 0.238 0.000 1.176 216 A CA 1.492 53.684 52.037 0.258 0.000 0.628 216 A CB -0.356 18.797 19.000 0.255 0.000 0.816 216 A HN 0.425 nan 8.150 nan 0.000 0.444 217 L N 0.195 121.452 121.223 0.057 0.000 2.187 217 L HA -0.164 4.175 4.340 -0.001 0.000 0.213 217 L C 2.251 179.113 176.870 -0.014 0.000 1.100 217 L CA 2.189 57.015 54.840 -0.022 0.000 0.765 217 L CB -0.513 41.474 42.059 -0.119 0.000 0.904 217 L HN 0.465 nan 8.230 nan 0.000 0.437 218 K N -1.596 118.745 120.400 -0.098 0.000 2.097 218 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 218 K C 1.874 178.247 176.600 -0.379 0.000 1.049 218 K CA 1.574 57.695 56.287 -0.277 0.000 0.933 218 K CB -0.124 32.093 32.500 -0.470 0.000 0.717 218 K HN 0.300 nan 8.250 nan 0.000 0.442 219 F N -1.183 118.719 119.950 -0.080 0.000 2.530 219 F HA 0.050 4.576 4.527 -0.002 0.000 0.292 219 F C 1.418 177.076 175.800 -0.238 0.000 1.109 219 F CA 0.329 58.217 58.000 -0.188 0.000 1.450 219 F CB -0.011 38.807 39.000 -0.303 0.000 1.114 219 F HN -0.027 nan 8.300 nan 0.000 0.560 220 Y N 0.105 120.468 120.300 0.105 0.000 2.523 220 Y HA 0.410 4.959 4.550 -0.002 0.000 0.279 220 Y C 1.427 177.341 175.900 0.023 0.000 1.139 220 Y CA -0.374 57.753 58.100 0.046 0.000 1.296 220 Y CB -0.604 37.851 38.460 -0.007 0.000 1.045 220 Y HN -0.135 nan 8.280 nan 0.000 0.538 221 A N -0.510 122.390 122.820 0.133 0.000 2.371 221 A HA 0.349 4.668 4.320 -0.001 0.000 0.257 221 A C 1.134 178.759 177.584 0.067 0.000 1.089 221 A CA 0.145 52.240 52.037 0.097 0.000 0.794 221 A CB 0.368 19.410 19.000 0.071 0.000 1.029 221 A HN 0.248 nan 8.150 nan 0.000 0.488 222 S N -0.125 115.615 115.700 0.067 0.000 2.503 222 S HA 0.248 4.717 4.470 -0.001 0.000 0.215 222 S C 0.176 174.786 174.600 0.017 0.000 1.003 222 S CA 0.279 58.503 58.200 0.041 0.000 0.910 222 S CB 0.161 63.390 63.200 0.048 0.000 0.790 222 S HN 0.542 nan 8.310 nan 0.000 0.514 223 V N 1.912 121.843 119.914 0.028 0.000 2.851 223 V HA 0.472 4.592 4.120 -0.001 0.000 0.307 223 V C -1.144 174.968 176.094 0.030 0.000 1.129 223 V CA -0.823 61.485 62.300 0.012 0.000 0.932 223 V CB 2.232 34.063 31.823 0.013 0.000 1.024 223 V HN 0.129 nan 8.190 nan 0.000 0.426 224 R N 4.696 125.205 120.500 0.015 0.000 2.473 224 R HA 0.662 5.001 4.340 -0.001 0.000 0.303 224 R C -1.566 174.710 176.300 -0.039 0.000 1.002 224 R CA -0.633 55.492 56.100 0.041 0.000 0.884 224 R CB 2.014 32.379 30.300 0.110 0.000 1.173 224 R HN 0.537 nan 8.270 nan 0.000 0.464 225 L N 2.220 123.377 121.223 -0.111 0.000 2.295 225 L HA 0.333 4.672 4.340 -0.001 0.000 0.285 225 L C 0.101 176.666 176.870 -0.509 0.000 1.035 225 L CA -0.613 54.112 54.840 -0.192 0.000 0.806 225 L CB 1.457 43.463 42.059 -0.087 0.000 1.214 225 L HN 0.489 nan 8.230 nan 0.000 0.426 226 D N 3.640 123.747 120.400 -0.489 0.000 2.479 226 D HA 0.212 4.852 4.640 -0.001 0.000 0.218 226 D C -0.710 175.415 176.300 -0.291 0.000 1.131 226 D CA -0.294 53.306 54.000 -0.667 0.000 0.916 226 D CB 1.232 41.853 40.800 -0.298 0.000 1.022 226 D HN 0.099 nan 8.370 nan 0.000 0.515 227 V N 4.629 124.394 119.914 -0.248 0.000 2.498 227 V HA 0.456 4.575 4.120 -0.001 0.000 0.279 227 V C 0.631 176.689 176.094 -0.059 0.000 1.048 227 V CA -0.404 61.838 62.300 -0.097 0.000 0.967 227 V CB 1.416 33.222 31.823 -0.029 0.000 0.988 227 V HN 0.433 nan 8.190 nan 0.000 0.473 228 R N 3.235 123.695 120.500 -0.066 0.000 2.604 228 R HA 0.458 4.797 4.340 -0.001 0.000 0.270 228 R C -0.976 175.279 176.300 -0.074 0.000 1.052 228 R CA -0.884 55.189 56.100 -0.045 0.000 0.902 228 R CB 2.103 32.384 30.300 -0.033 0.000 1.233 228 R HN 0.780 nan 8.270 nan 0.000 0.455 229 R N 4.756 125.226 120.500 -0.049 0.000 2.265 229 R HA 0.261 4.601 4.340 -0.001 0.000 0.319 229 R C 0.972 177.240 176.300 -0.055 0.000 1.006 229 R CA -0.088 55.974 56.100 -0.063 0.000 0.880 229 R CB 0.628 30.907 30.300 -0.035 0.000 1.077 229 R HN 0.740 nan 8.270 nan 0.000 0.454 230 I N -0.696 119.830 120.570 -0.073 0.000 3.883 230 I HA 0.403 4.572 4.170 -0.001 0.000 0.305 230 I C 0.356 176.448 176.117 -0.042 0.000 1.247 230 I CA -0.047 61.221 61.300 -0.053 0.000 1.350 230 I CB 0.273 38.236 38.000 -0.061 0.000 1.194 230 I HN 0.496 nan 8.210 nan 0.000 0.441 231 E N 0.997 121.167 120.200 -0.051 0.000 2.392 231 E HA 0.576 4.926 4.350 -0.001 0.000 0.269 231 E C -0.430 176.147 176.600 -0.038 0.000 0.924 231 E CA -0.383 55.996 56.400 -0.036 0.000 0.784 231 E CB 1.437 31.116 29.700 -0.034 0.000 1.292 231 E HN 0.148 nan 8.360 nan 0.000 0.447 232 T N 1.850 116.390 114.554 -0.022 0.000 2.963 232 T HA 0.435 4.784 4.350 -0.001 0.000 0.343 232 T C -0.218 174.467 174.700 -0.025 0.000 1.146 232 T CA -0.410 61.678 62.100 -0.021 0.000 1.016 232 T CB -1.229 67.648 68.868 0.016 0.000 1.046 232 T HN 0.514 nan 8.240 nan 0.000 0.496 233 L N 5.256 126.442 121.223 -0.061 0.000 2.737 233 L HA 0.033 4.373 4.340 -0.001 0.000 0.275 233 L C 1.547 178.405 176.870 -0.020 0.000 1.179 233 L CA 0.362 55.171 54.840 -0.052 0.000 0.970 233 L CB 0.198 42.202 42.059 -0.091 0.000 1.268 233 L HN 0.664 nan 8.230 nan 0.000 0.485 234 K N 2.096 122.498 120.400 0.004 0.000 2.354 234 K HA 0.096 4.416 4.320 -0.001 0.000 0.194 234 K C 1.146 177.760 176.600 0.023 0.000 1.045 234 K CA 0.707 57.009 56.287 0.025 0.000 1.026 234 K CB 0.184 32.699 32.500 0.024 0.000 0.866 234 K HN 0.871 nan 8.250 nan 0.000 0.530 235 D N 0.179 120.587 120.400 0.012 0.000 3.996 235 D HA -0.286 4.353 4.640 -0.001 0.000 0.140 235 D C 1.165 177.472 176.300 0.013 0.000 0.829 235 D CA 1.534 55.540 54.000 0.010 0.000 1.111 235 D CB -1.852 38.956 40.800 0.014 0.000 0.516 235 D HN 0.292 nan 8.370 nan 0.000 0.517 236 G N -1.680 107.128 108.800 0.013 0.000 2.547 236 G HA2 0.498 4.458 3.960 -0.001 0.000 0.214 236 G HA3 0.498 4.458 3.960 -0.001 0.000 0.214 236 G C 1.480 176.390 174.900 0.017 0.000 1.254 236 G CA 3.393 48.501 45.100 0.012 0.000 0.817 236 G HN 2.245 nan 8.290 nan 0.000 0.551 237 T N 0.444 115.011 114.554 0.022 0.000 4.314 237 T HA 0.512 4.862 4.350 -0.001 0.000 0.234 237 T C -0.705 174.013 174.700 0.031 0.000 0.954 237 T CA 0.219 62.334 62.100 0.024 0.000 1.329 237 T CB 0.119 68.999 68.868 0.020 0.000 0.883 237 T HN 0.509 nan 8.240 nan 0.000 0.577 238 D N -0.444 119.981 120.400 0.042 0.000 2.683 238 D HA 0.528 5.168 4.640 -0.001 0.000 0.246 238 D C -0.294 176.064 176.300 0.097 0.000 1.238 238 D CA -0.392 53.642 54.000 0.057 0.000 0.759 238 D CB 0.680 41.509 40.800 0.047 0.000 1.349 238 D HN 0.387 nan 8.370 nan 0.000 0.426 239 A N 0.286 123.192 122.820 0.143 0.000 2.545 239 A HA 0.470 4.789 4.320 -0.001 0.000 0.253 239 A C 0.783 178.645 177.584 0.463 0.000 1.074 239 A CA 0.161 52.389 52.037 0.319 0.000 0.760 239 A CB -0.040 19.146 19.000 0.311 0.000 1.005 239 A HN 0.581 nan 8.150 nan 0.000 0.506 240 V N 2.305 122.382 119.914 0.272 0.000 3.137 240 V HA 0.525 4.644 4.120 -0.001 0.000 0.236 240 V C 1.224 177.055 176.094 -0.438 0.000 1.260 240 V CA 0.824 63.171 62.300 0.078 0.000 1.244 240 V CB -0.440 31.387 31.823 0.007 0.000 1.016 240 V HN 1.323 nan 8.190 nan 0.000 0.477 241 G N -0.113 108.252 108.800 -0.724 0.000 2.450 241 G HA2 0.472 4.432 3.960 -0.001 0.000 0.273 241 G HA3 0.472 4.432 3.960 -0.001 0.000 0.273 241 G C -2.231 172.375 174.900 -0.490 0.000 1.221 241 G CA -0.464 44.121 45.100 -0.859 0.000 0.900 241 G HN 0.302 nan 8.290 nan 0.000 0.483 242 N N -0.813 117.726 118.700 -0.268 0.000 2.367 242 N HA 0.521 5.261 4.740 -0.001 0.000 0.278 242 N C -0.861 174.590 175.510 -0.099 0.000 1.117 242 N CA -0.766 52.198 53.050 -0.144 0.000 0.867 242 N CB 2.574 40.999 38.487 -0.103 0.000 1.649 242 N HN 0.634 nan 8.380 nan 0.000 0.479 243 R N 0.927 121.368 120.500 -0.097 0.000 2.297 243 R HA 0.544 4.883 4.340 -0.001 0.000 0.308 243 R C -0.924 175.258 176.300 -0.197 0.000 1.029 243 R CA 0.057 56.081 56.100 -0.127 0.000 0.929 243 R CB 0.582 30.823 30.300 -0.098 0.000 1.046 243 R HN 0.508 nan 8.270 nan 0.000 0.461 244 T N 4.044 118.372 114.554 -0.378 0.000 2.888 244 T HA 0.399 4.748 4.350 -0.001 0.000 0.284 244 T C -0.856 173.482 174.700 -0.603 0.000 1.017 244 T CA -0.698 61.107 62.100 -0.492 0.000 1.022 244 T CB 1.209 69.700 68.868 -0.627 0.000 1.013 244 T HN 0.543 nan 8.240 nan 0.000 0.465 245 R N 1.886 122.163 120.500 -0.372 0.000 2.561 245 R HA 0.691 5.030 4.340 -0.001 0.000 0.297 245 R C -1.901 174.288 176.300 -0.186 0.000 0.969 245 R CA -0.514 55.428 56.100 -0.263 0.000 0.879 245 R CB 1.153 31.369 30.300 -0.141 0.000 1.178 245 R HN 0.437 nan 8.270 nan 0.000 0.445 246 V N 4.398 124.241 119.914 -0.119 0.000 2.495 246 V HA 0.386 4.506 4.120 -0.001 0.000 0.298 246 V C -0.517 175.566 176.094 -0.018 0.000 1.031 246 V CA -0.791 61.483 62.300 -0.044 0.000 0.871 246 V CB 1.802 33.662 31.823 0.062 0.000 0.988 246 V HN 0.704 nan 8.190 nan 0.000 0.432 247 K N 3.502 123.881 120.400 -0.034 0.000 2.307 247 K HA 0.562 4.881 4.320 -0.001 0.000 0.263 247 K C -0.902 175.696 176.600 -0.004 0.000 0.973 247 K CA -0.592 55.698 56.287 0.006 0.000 0.846 247 K CB 1.785 34.303 32.500 0.029 0.000 1.100 247 K HN 0.483 nan 8.250 nan 0.000 0.438 248 V N 6.709 126.632 119.914 0.016 0.000 2.149 248 V HA -0.033 4.087 4.120 -0.001 0.000 0.245 248 V C 1.532 177.620 176.094 -0.010 0.000 1.349 248 V CA -0.101 62.192 62.300 -0.012 0.000 1.289 248 V CB -0.203 31.607 31.823 -0.020 0.000 1.401 248 V HN 0.778 nan 8.190 nan 0.000 0.501 249 V N 1.092 121.024 119.914 0.030 0.000 2.594 249 V HA 0.013 4.132 4.120 -0.001 0.000 0.253 249 V C 0.902 176.969 176.094 -0.045 0.000 1.069 249 V CA 1.351 63.712 62.300 0.103 0.000 1.082 249 V CB -0.351 31.577 31.823 0.176 0.000 0.680 249 V HN 0.682 nan 8.190 nan 0.000 0.469 250 K N 0.914 121.264 120.400 -0.084 0.000 2.482 250 K HA 0.455 4.775 4.320 -0.001 0.000 0.251 250 K C -1.505 175.014 176.600 -0.134 0.000 0.936 250 K CA -0.618 55.585 56.287 -0.140 0.000 0.791 250 K CB 1.382 33.845 32.500 -0.063 0.000 1.213 250 K HN 0.305 nan 8.250 nan 0.000 0.428 251 N N 3.780 122.373 118.700 -0.178 0.000 2.629 251 N HA 0.157 4.897 4.740 -0.001 0.000 0.277 251 N C -0.796 174.655 175.510 -0.098 0.000 1.188 251 N CA -0.373 52.606 53.050 -0.118 0.000 0.835 251 N CB 1.272 39.682 38.487 -0.127 0.000 1.420 251 N HN 0.556 nan 8.380 nan 0.000 0.542 252 K N 1.703 122.072 120.400 -0.051 0.000 2.437 252 K HA 0.124 4.443 4.320 -0.001 0.000 0.198 252 K C 1.256 177.849 176.600 -0.010 0.000 1.024 252 K CA 0.352 56.623 56.287 -0.027 0.000 1.148 252 K CB 0.483 32.981 32.500 -0.003 0.000 0.860 252 K HN 0.488 nan 8.250 nan 0.000 0.515 253 V N -4.355 115.549 119.914 -0.017 0.000 3.502 253 V HA 0.306 4.425 4.120 -0.001 0.000 0.288 253 V C 0.456 176.543 176.094 -0.011 0.000 1.461 253 V CA -0.252 62.045 62.300 -0.005 0.000 1.029 253 V CB 0.666 32.490 31.823 0.001 0.000 0.843 253 V HN -0.024 nan 8.190 nan 0.000 0.438 254 S N -0.111 115.573 115.700 -0.027 0.000 2.643 254 S HA 0.612 5.081 4.470 -0.001 0.000 0.270 254 S C -3.116 171.455 174.600 -0.048 0.000 1.166 254 S CA -0.829 57.356 58.200 -0.025 0.000 0.815 254 S CB 2.088 65.276 63.200 -0.019 0.000 1.139 254 S HN 0.116 nan 8.310 nan 0.000 0.472 255 P HA 0.265 nan 4.420 nan 0.000 0.271 255 P C -2.281 174.958 177.300 -0.102 0.000 1.226 255 P CA -0.819 62.253 63.100 -0.046 0.000 0.765 255 P CB 0.114 31.819 31.700 0.008 0.000 0.835 256 P HA 0.229 nan 4.420 nan 0.000 0.302 256 P C -0.139 176.965 177.300 -0.326 0.000 1.307 256 P CA -0.207 62.622 63.100 -0.452 0.000 0.754 256 P CB 0.429 31.605 31.700 -0.874 0.000 1.298 257 F N -5.006 114.952 119.950 0.014 0.000 2.656 257 F HA -0.199 4.327 4.527 -0.002 0.000 0.381 257 F C 0.901 176.710 175.800 0.014 0.000 0.603 257 F CA 0.559 58.567 58.000 0.013 0.000 1.335 257 F CB -2.248 36.760 39.000 0.013 0.000 1.836 257 F HN 0.183 nan 8.300 nan 0.000 0.290 258 K N 1.591 122.068 120.400 0.129 0.000 2.132 258 K HA 0.475 4.795 4.320 -0.001 0.000 0.240 258 K C 0.402 177.049 176.600 0.079 0.000 1.036 258 K CA -0.191 56.153 56.287 0.095 0.000 0.888 258 K CB 0.663 33.199 32.500 0.060 0.000 1.071 258 K HN 0.370 nan 8.250 nan 0.000 0.502 259 Q N -1.018 118.822 119.800 0.067 0.000 2.416 259 Q HA 0.622 4.962 4.340 -0.001 0.000 0.281 259 Q C -1.490 174.544 176.000 0.056 0.000 1.067 259 Q CA -0.838 54.996 55.803 0.053 0.000 0.809 259 Q CB 2.611 31.375 28.738 0.043 0.000 1.418 259 Q HN 0.717 nan 8.270 nan 0.000 0.411 260 A N 1.552 124.404 122.820 0.054 0.000 2.515 260 A HA 0.804 5.123 4.320 -0.001 0.000 0.296 260 A C -1.449 176.153 177.584 0.031 0.000 1.094 260 A CA -0.548 51.538 52.037 0.082 0.000 0.718 260 A CB 1.999 21.086 19.000 0.146 0.000 1.307 260 A HN 0.675 nan 8.150 nan 0.000 0.408 261 E N -0.437 119.789 120.200 0.044 0.000 2.356 261 E HA 0.679 5.029 4.350 -0.001 0.000 0.275 261 E C -1.779 174.832 176.600 0.017 0.000 0.904 261 E CA -0.440 55.888 56.400 -0.119 0.000 0.757 261 E CB 2.534 32.182 29.700 -0.086 0.000 1.232 261 E HN 0.676 nan 8.360 nan 0.000 0.442 262 F N -1.473 118.466 119.950 -0.018 0.000 2.719 262 F HA 0.485 5.012 4.527 -0.001 0.000 0.309 262 F C -1.365 174.418 175.800 -0.028 0.000 1.138 262 F CA -1.275 56.708 58.000 -0.028 0.000 0.943 262 F CB 0.862 39.841 39.000 -0.035 0.000 1.304 262 F HN 0.073 nan 8.300 nan 0.000 0.445 263 D N 2.027 122.555 120.400 0.213 0.000 2.175 263 D HA 0.580 5.219 4.640 -0.001 0.000 0.248 263 D C -0.380 176.022 176.300 0.170 0.000 1.047 263 D CA 0.080 54.142 54.000 0.104 0.000 0.883 263 D CB 2.263 43.082 40.800 0.031 0.000 1.180 263 D HN 0.611 nan 8.370 nan 0.000 0.438 264 I N 2.575 123.204 120.570 0.098 0.000 2.563 264 I HA 0.137 4.306 4.170 -0.001 0.000 0.276 264 I C -0.056 176.052 176.117 -0.015 0.000 1.074 264 I CA -0.504 60.862 61.300 0.110 0.000 1.124 264 I CB 0.922 39.030 38.000 0.180 0.000 1.225 264 I HN 0.091 nan 8.210 nan 0.000 0.482 265 L N 4.593 125.802 121.223 -0.024 0.000 2.483 265 L HA 0.158 4.497 4.340 -0.001 0.000 0.275 265 L C -0.021 176.822 176.870 -0.044 0.000 1.220 265 L CA -0.145 54.633 54.840 -0.103 0.000 0.833 265 L CB 0.042 42.089 42.059 -0.021 0.000 1.102 265 L HN 0.370 nan 8.230 nan 0.000 0.490 266 Y N 0.680 121.012 120.300 0.053 0.000 2.904 266 Y HA -0.027 4.522 4.550 -0.001 0.000 0.336 266 Y C 1.611 177.554 175.900 0.072 0.000 1.263 266 Y CA 0.839 58.966 58.100 0.045 0.000 1.547 266 Y CB 0.116 38.590 38.460 0.024 0.000 1.272 266 Y HN 0.877 nan 8.280 nan 0.000 0.596 267 G N 1.800 110.754 108.800 0.256 0.000 2.216 267 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.269 267 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.269 267 G C -0.002 175.082 174.900 0.306 0.000 0.981 267 G CA 0.490 45.740 45.100 0.249 0.000 0.658 267 G HN 0.619 nan 8.290 nan 0.000 0.539 268 Q N -0.647 119.313 119.800 0.268 0.000 2.359 268 Q HA 0.602 4.941 4.340 -0.001 0.000 0.275 268 Q C 0.942 177.070 176.000 0.214 0.000 1.082 268 Q CA -0.474 55.435 55.803 0.177 0.000 0.849 268 Q CB 1.824 30.621 28.738 0.099 0.000 1.377 268 Q HN 0.272 nan 8.270 nan 0.000 0.452 269 G N 0.413 109.265 108.800 0.086 0.000 2.546 269 G HA2 0.364 4.323 3.960 -0.001 0.000 0.239 269 G HA3 0.364 4.323 3.960 -0.001 0.000 0.239 269 G C -0.047 174.997 174.900 0.240 0.000 1.476 269 G CA -0.738 44.448 45.100 0.144 0.000 1.064 269 G HN 0.520 nan 8.290 nan 0.000 0.561 270 I N 0.954 121.744 120.570 0.368 0.000 2.517 270 I HA 0.082 4.252 4.170 -0.001 0.000 0.285 270 I C 0.881 176.992 176.117 -0.011 0.000 1.106 270 I CA 0.075 61.415 61.300 0.067 0.000 1.402 270 I CB 1.318 39.147 38.000 -0.284 0.000 1.399 270 I HN 0.252 nan 8.210 nan 0.000 0.535 271 S N 6.486 122.196 115.700 0.017 0.000 2.481 271 S HA 0.056 4.526 4.470 -0.001 0.000 0.282 271 S C 1.335 175.900 174.600 -0.059 0.000 1.243 271 S CA -0.290 57.902 58.200 -0.015 0.000 1.078 271 S CB 0.259 63.457 63.200 -0.002 0.000 0.916 271 S HN 0.698 nan 8.310 nan 0.000 0.495 272 R N 3.759 124.211 120.500 -0.081 0.000 2.070 272 R HA -0.110 4.229 4.340 -0.001 0.000 0.233 272 R C 1.616 177.859 176.300 -0.096 0.000 1.137 272 R CA 2.109 58.145 56.100 -0.105 0.000 0.945 272 R CB -0.334 29.903 30.300 -0.104 0.000 0.845 272 R HN 0.662 nan 8.270 nan 0.000 0.430 273 E N -0.201 119.949 120.200 -0.085 0.000 2.085 273 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 273 E C 1.841 178.384 176.600 -0.094 0.000 0.994 273 E CA 1.524 57.869 56.400 -0.092 0.000 0.801 273 E CB -0.630 29.022 29.700 -0.080 0.000 0.743 273 E HN 0.612 nan 8.360 nan 0.000 0.453 274 G N 0.110 108.867 108.800 -0.072 0.000 2.491 274 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 274 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 274 G C 1.816 176.685 174.900 -0.053 0.000 1.180 274 G CA 1.269 46.333 45.100 -0.060 0.000 0.774 274 G HN 0.276 nan 8.290 nan 0.000 0.562 275 S N 0.471 116.144 115.700 -0.045 0.000 2.353 275 S HA -0.086 4.383 4.470 -0.001 0.000 0.222 275 S C 2.370 176.923 174.600 -0.079 0.000 1.035 275 S CA 1.265 59.438 58.200 -0.046 0.000 1.025 275 S CB -0.377 62.779 63.200 -0.073 0.000 0.902 275 S HN 0.345 nan 8.310 nan 0.000 0.440 276 L N 1.026 122.183 121.223 -0.110 0.000 2.013 276 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 276 L C 2.254 179.052 176.870 -0.119 0.000 1.073 276 L CA 1.366 56.124 54.840 -0.138 0.000 0.753 276 L CB -0.744 41.223 42.059 -0.153 0.000 0.890 276 L HN 0.326 nan 8.230 nan 0.000 0.432 277 I N -0.430 120.065 120.570 -0.125 0.000 2.286 277 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 277 I C 2.105 178.189 176.117 -0.056 0.000 1.115 277 I CA 1.078 62.288 61.300 -0.151 0.000 1.392 277 I CB -0.424 37.404 38.000 -0.286 0.000 1.065 277 I HN 0.305 nan 8.210 nan 0.000 0.418 278 D N 0.813 121.196 120.400 -0.029 0.000 2.085 278 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 278 D C 2.321 178.661 176.300 0.068 0.000 0.981 278 D CA 1.404 55.426 54.000 0.036 0.000 0.834 278 D CB -0.189 40.630 40.800 0.033 0.000 0.992 278 D HN 0.269 nan 8.370 nan 0.000 0.457 279 M N 0.500 120.107 119.600 0.012 0.000 2.296 279 M HA -0.026 4.454 4.480 -0.001 0.000 0.265 279 M C 2.211 178.545 176.300 0.058 0.000 1.064 279 M CA 1.279 56.570 55.300 -0.015 0.000 1.109 279 M CB -0.262 32.222 32.600 -0.193 0.000 1.396 279 M HN 0.014 nan 8.290 nan 0.000 0.430 280 G N -0.175 108.651 108.800 0.044 0.000 2.408 280 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 280 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 280 G C 1.472 176.550 174.900 0.297 0.000 1.150 280 G CA 0.606 45.801 45.100 0.158 0.000 0.776 280 G HN 0.287 nan 8.290 nan 0.000 0.542 281 V N 1.995 122.048 119.914 0.231 0.000 2.223 281 V HA -0.213 3.907 4.120 -0.001 0.000 0.244 281 V C 2.865 179.099 176.094 0.235 0.000 1.045 281 V CA 2.511 64.960 62.300 0.247 0.000 1.000 281 V CB -0.749 31.224 31.823 0.249 0.000 0.635 281 V HN 0.785 nan 8.190 nan 0.000 0.445 282 E N 0.147 120.492 120.200 0.243 0.000 2.085 282 E HA -0.298 4.052 4.350 -0.001 0.000 0.194 282 E C 1.624 178.366 176.600 0.236 0.000 0.994 282 E CA 2.113 58.648 56.400 0.225 0.000 0.801 282 E CB -0.506 29.340 29.700 0.244 0.000 0.743 282 E HN 0.747 nan 8.360 nan 0.000 0.453 283 H N -0.036 119.154 119.070 0.200 0.000 2.566 283 H HA 0.262 4.817 4.556 -0.001 0.000 0.280 283 H C 1.153 176.566 175.328 0.141 0.000 1.042 283 H CA 0.386 56.588 56.048 0.258 0.000 1.168 283 H CB 0.296 30.357 29.762 0.499 0.000 1.340 283 H HN 0.480 nan 8.280 nan 0.000 0.597 284 G N -0.074 108.840 108.800 0.191 0.000 2.200 284 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.268 284 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.268 284 G C 0.905 175.830 174.900 0.041 0.000 0.986 284 G CA 0.951 46.085 45.100 0.058 0.000 0.677 284 G HN 0.456 nan 8.290 nan 0.000 0.532 285 F N -0.167 119.886 119.950 0.172 0.000 2.259 285 F HA 0.333 4.859 4.527 -0.001 0.000 0.298 285 F C 1.754 177.730 175.800 0.294 0.000 1.088 285 F CA 1.084 59.213 58.000 0.214 0.000 1.358 285 F CB 0.146 39.254 39.000 0.181 0.000 1.040 285 F HN 0.329 nan 8.300 nan 0.000 0.505 286 I N 0.387 121.216 120.570 0.431 0.000 2.362 286 I HA 0.422 4.591 4.170 -0.001 0.000 0.289 286 I C -0.276 176.014 176.117 0.289 0.000 0.994 286 I CA -1.089 60.439 61.300 0.381 0.000 1.158 286 I CB 0.871 39.051 38.000 0.299 0.000 1.315 286 I HN -0.218 nan 8.210 nan 0.000 0.451 287 R N 5.812 126.457 120.500 0.242 0.000 2.390 287 R HA 0.508 4.848 4.340 -0.001 0.000 0.291 287 R C -0.584 175.810 176.300 0.156 0.000 1.070 287 R CA -0.113 56.082 56.100 0.158 0.000 1.014 287 R CB 1.025 31.386 30.300 0.103 0.000 1.007 287 R HN 0.637 nan 8.270 nan 0.000 0.466 288 K N 1.782 122.227 120.400 0.076 0.000 2.473 288 K HA 0.611 4.931 4.320 -0.001 0.000 0.246 288 K C -0.123 176.413 176.600 -0.106 0.000 1.011 288 K CA 0.043 56.280 56.287 -0.083 0.000 0.984 288 K CB 0.705 33.135 32.500 -0.117 0.000 1.250 288 K HN 0.920 nan 8.250 nan 0.000 0.454 289 S N 0.653 116.303 115.700 -0.083 0.000 2.601 289 S HA 0.643 5.113 4.470 -0.001 0.000 0.271 289 S C 0.969 175.516 174.600 -0.088 0.000 1.305 289 S CA -0.167 58.005 58.200 -0.047 0.000 1.022 289 S CB 0.471 63.669 63.200 -0.005 0.000 0.940 289 S HN 1.423 nan 8.310 nan 0.000 0.525 290 G N 0.798 109.564 108.800 -0.057 0.000 2.187 290 G HA2 0.385 4.345 3.960 -0.001 0.000 0.239 290 G HA3 0.385 4.345 3.960 -0.001 0.000 0.239 290 G C 0.977 175.859 174.900 -0.029 0.000 1.200 290 G CA 0.717 45.782 45.100 -0.058 0.000 0.888 290 G HN 1.645 nan 8.290 nan 0.000 0.482 291 S N 0.841 116.485 115.700 -0.094 0.000 1.619 291 S HA -0.194 4.276 4.470 -0.001 0.000 0.235 291 S C 0.618 175.123 174.600 -0.159 0.000 0.805 291 S CA 1.899 60.060 58.200 -0.065 0.000 1.403 291 S CB -1.303 61.963 63.200 0.110 0.000 1.782 291 S HN 0.758 nan 8.310 nan 0.000 0.524 292 W N 1.840 123.013 121.300 -0.212 0.000 2.449 292 W HA 0.708 5.368 4.660 -0.000 0.000 0.331 292 W C -0.225 176.130 176.519 -0.274 0.000 1.119 292 W CA -0.450 56.801 57.345 -0.157 0.000 1.240 292 W CB 0.322 29.738 29.460 -0.072 0.000 1.251 292 W HN 0.127 nan 8.180 nan 0.000 0.576 293 F N 1.634 121.665 119.950 0.135 0.000 2.480 293 F HA 0.606 5.132 4.527 -0.001 0.000 0.329 293 F C 0.640 176.506 175.800 0.111 0.000 1.091 293 F CA -0.711 57.342 58.000 0.089 0.000 0.972 293 F CB 1.812 40.820 39.000 0.013 0.000 1.150 293 F HN 0.124 nan 8.300 nan 0.000 0.467 294 T N 0.026 114.763 114.554 0.305 0.000 2.916 294 T HA 0.536 4.886 4.350 -0.001 0.000 0.305 294 T C -1.958 172.907 174.700 0.275 0.000 1.119 294 T CA -0.762 61.467 62.100 0.215 0.000 1.008 294 T CB 1.643 70.595 68.868 0.139 0.000 1.129 294 T HN 0.505 nan 8.240 nan 0.000 0.480 295 Y N 1.555 121.917 120.300 0.103 0.000 2.346 295 Y HA 0.549 5.098 4.550 -0.001 0.000 0.332 295 Y C 0.217 176.180 175.900 0.105 0.000 0.985 295 Y CA -0.903 57.271 58.100 0.122 0.000 1.112 295 Y CB 1.646 40.190 38.460 0.141 0.000 1.170 295 Y HN 1.032 nan 8.280 nan 0.000 0.447 296 E N 4.413 124.297 120.200 -0.527 0.000 2.238 296 E HA -0.195 4.154 4.350 -0.001 0.000 0.219 296 E C 1.098 177.565 176.600 -0.222 0.000 1.275 296 E CA 1.721 57.824 56.400 -0.495 0.000 0.714 296 E CB -1.325 27.855 29.700 -0.866 0.000 1.154 296 E HN 1.366 nan 8.360 nan 0.000 0.363 297 G N -0.438 108.303 108.800 -0.098 0.000 2.166 297 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 297 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 297 G C 0.116 175.011 174.900 -0.008 0.000 0.986 297 G CA 0.628 45.705 45.100 -0.038 0.000 0.683 297 G HN 0.459 nan 8.290 nan 0.000 0.527 298 E N 0.276 120.484 120.200 0.014 0.000 2.277 298 E HA 0.601 4.950 4.350 -0.001 0.000 0.274 298 E C 0.575 177.190 176.600 0.024 0.000 1.022 298 E CA 0.204 56.639 56.400 0.058 0.000 0.853 298 E CB 0.745 30.539 29.700 0.156 0.000 1.086 298 E HN 0.540 nan 8.360 nan 0.000 0.397 299 Q N 2.585 122.368 119.800 -0.029 0.000 2.279 299 Q HA 0.198 4.538 4.340 -0.001 0.000 0.256 299 Q C 0.145 175.873 176.000 -0.453 0.000 0.937 299 Q CA -0.088 55.691 55.803 -0.040 0.000 0.933 299 Q CB 0.494 29.288 28.738 0.094 0.000 1.189 299 Q HN 0.448 nan 8.270 nan 0.000 0.417 300 L N 1.330 122.345 121.223 -0.347 0.000 2.357 300 L HA 0.612 4.952 4.340 -0.001 0.000 0.211 300 L C 1.189 177.827 176.870 -0.388 0.000 1.075 300 L CA 1.523 55.949 54.840 -0.690 0.000 0.830 300 L CB 0.316 42.263 42.059 -0.187 0.000 0.996 300 L HN 1.176 nan 8.230 nan 0.000 0.467 301 G N -1.845 106.826 108.800 -0.216 0.000 2.334 301 G HA2 0.335 4.295 3.960 -0.001 0.000 0.566 301 G HA3 0.335 4.295 3.960 -0.001 0.000 0.566 301 G C -0.957 173.484 174.900 -0.765 0.000 1.413 301 G CA -0.382 44.410 45.100 -0.513 0.000 0.993 301 G HN 0.139 nan 8.290 nan 0.000 0.642 302 Q N -0.418 118.576 119.800 -1.343 0.000 2.490 302 Q HA 0.778 5.118 4.340 -0.001 0.000 0.226 302 Q C 0.743 176.496 176.000 -0.411 0.000 1.132 302 Q CA 0.448 55.555 55.803 -1.159 0.000 0.928 302 Q CB 0.854 28.737 28.738 -1.425 0.000 1.299 302 Q HN 2.720 nan 8.270 nan 0.000 0.528 303 G N 1.178 109.916 108.800 -0.103 0.000 2.873 303 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.507 303 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.507 303 G C 0.347 175.315 174.900 0.114 0.000 1.440 303 G CA -0.046 45.073 45.100 0.031 0.000 1.016 303 G HN 0.706 nan 8.290 nan 0.000 0.615 304 K N 0.348 120.873 120.400 0.209 0.000 2.127 304 K HA -0.237 4.083 4.320 -0.001 0.000 0.212 304 K C 2.006 178.544 176.600 -0.104 0.000 1.050 304 K CA 2.283 58.554 56.287 -0.025 0.000 0.929 304 K CB 0.019 32.539 32.500 0.032 0.000 0.715 304 K HN 0.509 nan 8.250 nan 0.000 0.457 305 E N 0.435 120.611 120.200 -0.040 0.000 2.072 305 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 305 E C 1.819 178.395 176.600 -0.041 0.000 0.985 305 E CA 0.785 57.161 56.400 -0.041 0.000 0.801 305 E CB -0.322 29.366 29.700 -0.019 0.000 0.750 305 E HN 0.410 nan 8.360 nan 0.000 0.452 306 N N 0.982 119.653 118.700 -0.047 0.000 2.166 306 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 306 N C 1.783 177.287 175.510 -0.010 0.000 1.019 306 N CA 1.303 54.329 53.050 -0.040 0.000 0.856 306 N CB -0.165 38.257 38.487 -0.108 0.000 0.993 306 N HN 0.108 nan 8.380 nan 0.000 0.426 307 A N 1.542 124.318 122.820 -0.075 0.000 1.902 307 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 307 A C 2.291 179.849 177.584 -0.043 0.000 1.181 307 A CA 1.059 53.036 52.037 -0.100 0.000 0.623 307 A CB -0.471 18.275 19.000 -0.423 0.000 0.818 307 A HN 0.203 nan 8.150 nan 0.000 0.443 308 R N -0.317 120.129 120.500 -0.091 0.000 2.070 308 R HA -0.190 4.149 4.340 -0.001 0.000 0.233 308 R C 2.567 178.856 176.300 -0.018 0.000 1.137 308 R CA 2.290 58.350 56.100 -0.067 0.000 0.945 308 R CB -0.387 29.872 30.300 -0.068 0.000 0.845 308 R HN 0.477 nan 8.270 nan 0.000 0.430 309 K N 0.471 120.874 120.400 0.004 0.000 2.032 309 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 309 K C 1.818 178.439 176.600 0.034 0.000 1.048 309 K CA 1.795 58.091 56.287 0.016 0.000 0.927 309 K CB -1.364 31.153 32.500 0.028 0.000 0.712 309 K HN 0.331 nan 8.250 nan 0.000 0.441 310 F N 1.010 120.932 119.950 -0.047 0.000 2.043 310 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 310 F C 2.048 177.829 175.800 -0.031 0.000 1.121 310 F CA 1.889 59.874 58.000 -0.026 0.000 1.199 310 F CB -0.419 38.571 39.000 -0.016 0.000 0.968 310 F HN 0.092 nan 8.300 nan 0.000 0.478 311 L N -0.020 121.220 121.223 0.028 0.000 2.127 311 L HA -0.217 4.123 4.340 -0.001 0.000 0.211 311 L C 2.424 179.214 176.870 -0.134 0.000 1.089 311 L CA 1.379 56.174 54.840 -0.075 0.000 0.757 311 L CB -1.070 40.972 42.059 -0.028 0.000 0.899 311 L HN 0.258 nan 8.230 nan 0.000 0.434 312 L N -1.001 120.162 121.223 -0.100 0.000 2.046 312 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 312 L C 2.450 179.248 176.870 -0.119 0.000 1.077 312 L CA 1.393 56.179 54.840 -0.091 0.000 0.747 312 L CB -0.228 41.796 42.059 -0.059 0.000 0.896 312 L HN 0.377 nan 8.230 nan 0.000 0.432 313 E N -0.662 119.443 120.200 -0.158 0.000 2.112 313 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 313 E C 0.509 176.972 176.600 -0.228 0.000 0.979 313 E CA 0.394 56.691 56.400 -0.172 0.000 0.814 313 E CB 0.025 29.628 29.700 -0.161 0.000 0.762 313 E HN 0.388 nan 8.360 nan 0.000 0.460 314 N N 2.022 120.501 118.700 -0.368 0.000 3.298 314 N HA 0.003 4.743 4.740 -0.001 0.000 0.292 314 N C 0.652 176.037 175.510 -0.208 0.000 1.271 314 N CA 0.207 53.052 53.050 -0.341 0.000 1.184 314 N CB 0.878 39.008 38.487 -0.595 0.000 1.452 314 N HN 0.201 nan 8.380 nan 0.000 0.534 315 T N -2.431 112.037 114.554 -0.144 0.000 2.869 315 T HA -0.179 4.171 4.350 -0.001 0.000 0.270 315 T C 1.093 175.745 174.700 -0.081 0.000 1.082 315 T CA 1.132 63.170 62.100 -0.103 0.000 1.123 315 T CB 0.173 68.993 68.868 -0.080 0.000 0.856 315 T HN 0.204 nan 8.240 nan 0.000 0.499 316 D N 1.195 121.553 120.400 -0.069 0.000 2.097 316 D HA 0.026 4.665 4.640 -0.001 0.000 0.197 316 D C 1.293 177.582 176.300 -0.018 0.000 0.984 316 D CA 0.657 54.637 54.000 -0.033 0.000 0.826 316 D CB -0.356 40.435 40.800 -0.015 0.000 0.973 316 D HN 0.340 nan 8.370 nan 0.000 0.460 317 V N 0.402 120.305 119.914 -0.017 0.000 3.546 317 V HA 0.272 4.391 4.120 -0.001 0.000 0.296 317 V C 1.554 177.601 176.094 -0.079 0.000 1.082 317 V CA 0.379 62.687 62.300 0.014 0.000 1.086 317 V CB 0.993 32.877 31.823 0.102 0.000 1.174 317 V HN 0.466 nan 8.190 nan 0.000 0.464 318 A N 0.550 123.277 122.820 -0.155 0.000 1.693 318 A HA -0.352 3.967 4.320 -0.001 0.000 0.227 318 A C 1.601 179.095 177.584 -0.150 0.000 0.457 318 A CA 2.169 54.106 52.037 -0.167 0.000 1.106 318 A CB -2.266 16.660 19.000 -0.124 0.000 1.453 318 A HN 0.860 nan 8.150 nan 0.000 0.714 319 N N -0.388 118.248 118.700 -0.106 0.000 2.244 319 N HA 0.032 4.771 4.740 -0.001 0.000 0.183 319 N C 1.600 177.061 175.510 -0.082 0.000 1.016 319 N CA 1.560 54.557 53.050 -0.088 0.000 0.866 319 N CB -0.150 38.300 38.487 -0.062 0.000 0.980 319 N HN 0.829 nan 8.380 nan 0.000 0.430 320 E N 0.215 120.375 120.200 -0.067 0.000 2.122 320 E HA -0.005 4.344 4.350 -0.001 0.000 0.190 320 E C 1.689 178.233 176.600 -0.093 0.000 0.977 320 E CA 0.509 56.893 56.400 -0.026 0.000 0.820 320 E CB 0.077 29.819 29.700 0.070 0.000 0.770 320 E HN 0.298 nan 8.360 nan 0.000 0.462 321 I N 1.232 121.667 120.570 -0.226 0.000 2.226 321 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 321 I C 2.647 178.572 176.117 -0.319 0.000 1.100 321 I CA 1.253 62.339 61.300 -0.357 0.000 1.374 321 I CB -0.337 37.371 38.000 -0.485 0.000 1.057 321 I HN 0.249 nan 8.210 nan 0.000 0.413 322 E N 1.632 121.687 120.200 -0.242 0.000 2.038 322 E HA -0.320 4.029 4.350 -0.001 0.000 0.195 322 E C 2.493 178.968 176.600 -0.208 0.000 1.000 322 E CA 2.314 58.583 56.400 -0.218 0.000 0.803 322 E CB -0.026 29.578 29.700 -0.160 0.000 0.750 322 E HN 0.419 nan 8.360 nan 0.000 0.448 323 K N 1.521 121.831 120.400 -0.150 0.000 2.001 323 K HA -0.259 4.061 4.320 -0.001 0.000 0.214 323 K C 1.981 178.501 176.600 -0.134 0.000 1.050 323 K CA 2.089 58.313 56.287 -0.106 0.000 0.934 323 K CB -0.937 31.532 32.500 -0.053 0.000 0.718 323 K HN 0.164 nan 8.250 nan 0.000 0.443 324 K N -0.256 120.043 120.400 -0.167 0.000 2.020 324 K HA -0.075 4.245 4.320 -0.001 0.000 0.212 324 K C 2.317 178.600 176.600 -0.528 0.000 1.050 324 K CA 1.872 58.029 56.287 -0.216 0.000 0.929 324 K CB -0.506 31.893 32.500 -0.169 0.000 0.714 324 K HN 0.448 nan 8.250 nan 0.000 0.443 325 I N 1.317 121.413 120.570 -0.789 0.000 2.179 325 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 325 I C 2.898 178.827 176.117 -0.313 0.000 1.088 325 I CA 1.744 62.617 61.300 -0.713 0.000 1.357 325 I CB -0.721 36.929 38.000 -0.583 0.000 1.051 325 I HN 0.243 nan 8.210 nan 0.000 0.409 326 K N 1.115 121.376 120.400 -0.232 0.000 1.978 326 K HA -0.244 4.076 4.320 -0.001 0.000 0.214 326 K C 1.874 178.433 176.600 -0.069 0.000 1.049 326 K CA 2.026 58.235 56.287 -0.131 0.000 0.939 326 K CB -1.354 31.080 32.500 -0.110 0.000 0.721 326 K HN 0.471 nan 8.250 nan 0.000 0.441 327 E N -0.103 120.067 120.200 -0.049 0.000 2.086 327 E HA -0.289 4.061 4.350 -0.001 0.000 0.205 327 E C 2.388 179.018 176.600 0.049 0.000 1.027 327 E CA 1.925 58.330 56.400 0.009 0.000 0.830 327 E CB -0.144 29.576 29.700 0.034 0.000 0.751 327 E HN 0.585 nan 8.360 nan 0.000 0.456 328 K N 0.108 120.563 120.400 0.093 0.000 2.089 328 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 328 K C -0.122 176.552 176.600 0.123 0.000 1.048 328 K CA 0.996 57.387 56.287 0.173 0.000 0.926 328 K CB 0.074 32.785 32.500 0.351 0.000 0.714 328 K HN -0.070 nan 8.250 nan 0.000 0.448 329 L N 0.516 121.783 121.223 0.074 0.000 2.353 329 L HA 0.331 4.671 4.340 -0.001 0.000 0.270 329 L C 0.576 177.457 176.870 0.018 0.000 1.003 329 L CA 0.233 55.108 54.840 0.058 0.000 0.862 329 L CB 0.954 43.050 42.059 0.060 0.000 1.221 329 L HN 0.419 nan 8.230 nan 0.000 0.430 330 G N 2.313 111.126 108.800 0.021 0.000 2.661 330 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.327 330 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.327 330 G C 0.072 174.967 174.900 -0.009 0.000 1.320 330 G CA 1.449 46.553 45.100 0.006 0.000 0.997 330 G HN 1.264 nan 8.290 nan 0.000 0.543 331 I N -1.997 118.561 120.570 -0.020 0.000 3.229 331 I HA 0.853 5.023 4.170 -0.001 0.000 0.313 331 I C 1.024 177.114 176.117 -0.044 0.000 1.317 331 I CA -0.005 61.275 61.300 -0.034 0.000 0.940 331 I CB 0.963 38.948 38.000 -0.025 0.000 1.315 331 I HN 2.320 nan 8.210 nan 0.000 0.484 332 G N 2.136 110.904 108.800 -0.054 0.000 2.150 332 G HA2 0.611 4.571 3.960 -0.001 0.000 0.250 332 G HA3 0.611 4.571 3.960 -0.001 0.000 0.250 332 G C 0.670 175.540 174.900 -0.051 0.000 1.179 332 G CA 0.715 45.779 45.100 -0.060 0.000 0.934 332 G HN 2.542 nan 8.290 nan 0.000 0.453 333 A N 0.860 123.646 122.820 -0.058 0.000 2.624 333 A HA 0.586 4.906 4.320 -0.001 0.000 0.231 333 A C 0.797 178.355 177.584 -0.044 0.000 1.034 333 A CA 1.329 53.334 52.037 -0.052 0.000 0.754 333 A CB -0.449 18.511 19.000 -0.067 0.000 0.953 333 A HN 2.692 nan 8.150 nan 0.000 0.509 334 V N 0.000 119.893 119.914 -0.036 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 334 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 334 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556