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 2q46_1_A DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKPGFDPT KGGRPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 A N 1.182 123.997 122.820 -0.008 0.000 2.500 2 A HA 0.458 4.783 4.320 0.008 0.000 0.267 2 A C 0.410 177.984 177.584 -0.017 0.000 1.290 2 A CA -0.326 51.702 52.037 -0.014 0.000 0.928 2 A CB -0.042 18.950 19.000 -0.014 0.000 1.066 2 A HN 0.550 nan 8.150 nan 0.000 0.516 3 N N 0.120 118.814 118.700 -0.011 0.000 2.493 3 N HA 0.435 5.180 4.740 0.008 0.000 0.275 3 N C -0.185 175.317 175.510 -0.013 0.000 1.186 3 N CA -0.227 52.817 53.050 -0.010 0.000 0.978 3 N CB 0.661 39.147 38.487 -0.001 0.000 1.184 3 N HN 0.287 nan 8.380 nan 0.000 0.487 4 L N 1.976 123.189 121.223 -0.017 0.000 2.452 4 L HA 0.277 4.622 4.340 0.008 0.000 0.267 4 L C -1.675 175.205 176.870 0.017 0.000 1.188 4 L CA -1.452 53.374 54.840 -0.023 0.000 0.821 4 L CB 0.134 42.168 42.059 -0.042 0.000 1.102 4 L HN 0.322 nan 8.230 nan 0.000 0.470 5 P HA 0.077 nan 4.420 nan 0.000 0.275 5 P C -0.758 176.604 177.300 0.103 0.000 1.227 5 P CA -0.316 62.833 63.100 0.082 0.000 0.781 5 P CB 0.704 32.476 31.700 0.120 0.000 0.906 6 T N 2.360 116.950 114.554 0.060 0.000 2.729 6 T HA 0.255 4.610 4.350 0.008 0.000 0.296 6 T C 0.148 174.855 174.700 0.010 0.000 0.928 6 T CA -0.200 61.922 62.100 0.037 0.000 1.045 6 T CB 0.171 69.046 68.868 0.011 0.000 0.902 6 T HN 0.094 nan 8.240 nan 0.000 0.500 7 V N 5.670 125.577 119.914 -0.011 0.000 2.347 7 V HA 0.381 4.506 4.120 0.008 0.000 0.280 7 V C -0.141 175.888 176.094 -0.109 0.000 1.021 7 V CA -0.928 61.319 62.300 -0.088 0.000 0.847 7 V CB 1.153 32.855 31.823 -0.202 0.000 0.990 7 V HN 0.649 nan 8.190 nan 0.000 0.444 8 L N 6.838 127.977 121.223 -0.140 0.000 2.275 8 L HA 0.696 5.041 4.340 0.008 0.000 0.288 8 L C -0.376 176.406 176.870 -0.147 0.000 1.046 8 L CA 0.106 54.838 54.840 -0.180 0.000 0.805 8 L CB 1.622 43.458 42.059 -0.372 0.000 1.193 8 L HN 0.475 nan 8.230 nan 0.000 0.426 9 V N 5.676 125.546 119.914 -0.073 0.000 2.417 9 V HA 0.657 4.782 4.120 0.008 0.000 0.291 9 V C 0.072 176.148 176.094 -0.030 0.000 1.024 9 V CA 0.156 62.432 62.300 -0.041 0.000 0.861 9 V CB 1.814 33.642 31.823 0.008 0.000 0.985 9 V HN 1.034 nan 8.190 nan 0.000 0.436 10 T N 2.674 117.212 114.554 -0.026 0.000 2.922 10 T HA 0.629 4.984 4.350 0.008 0.000 0.285 10 T C 0.909 175.617 174.700 0.013 0.000 1.005 10 T CA 0.153 62.253 62.100 0.000 0.000 1.061 10 T CB 1.296 70.193 68.868 0.048 0.000 1.007 10 T HN 2.296 nan 8.240 nan 0.000 0.502 11 G N 0.465 109.273 108.800 0.013 0.000 2.225 11 G HA2 -0.062 3.903 3.960 0.008 0.000 0.264 11 G HA3 -0.062 3.903 3.960 0.008 0.000 0.264 11 G C 0.876 175.771 174.900 -0.008 0.000 1.060 11 G CA 0.034 45.139 45.100 0.008 0.000 0.833 11 G HN 1.488 nan 8.290 nan 0.000 0.498 12 A N -0.145 122.656 122.820 -0.031 0.000 2.172 12 A HA 0.331 4.656 4.320 0.008 0.000 0.216 12 A C 2.375 179.898 177.584 -0.101 0.000 1.154 12 A CA 2.262 54.260 52.037 -0.064 0.000 0.701 12 A CB -0.252 18.666 19.000 -0.136 0.000 0.789 12 A HN 1.773 nan 8.150 nan 0.000 0.465 13 S N -1.361 114.292 115.700 -0.079 0.000 2.539 13 S HA 0.407 4.882 4.470 0.008 0.000 0.221 13 S C 1.025 175.607 174.600 -0.031 0.000 0.987 13 S CA 0.214 58.371 58.200 -0.072 0.000 0.929 13 S CB -0.268 62.887 63.200 -0.075 0.000 0.832 13 S HN 0.590 nan 8.310 nan 0.000 0.492 14 G N 1.430 110.221 108.800 -0.015 0.000 2.653 14 G HA2 0.343 4.308 3.960 0.008 0.000 0.265 14 G HA3 0.343 4.308 3.960 0.008 0.000 0.265 14 G C 0.601 175.504 174.900 0.006 0.000 1.237 14 G CA -0.813 44.287 45.100 0.000 0.000 0.946 14 G HN 0.347 nan 8.290 nan 0.000 0.522 15 R N -1.152 119.355 120.500 0.011 0.000 2.073 15 R HA -0.064 4.281 4.340 0.008 0.000 0.234 15 R C 2.772 179.085 176.300 0.021 0.000 1.134 15 R CA 1.968 58.078 56.100 0.015 0.000 0.952 15 R CB -0.544 29.765 30.300 0.015 0.000 0.850 15 R HN 0.511 nan 8.270 nan 0.000 0.433 16 T N -0.304 114.263 114.554 0.022 0.000 2.851 16 T HA -0.017 4.338 4.350 0.008 0.000 0.262 16 T C 1.933 176.651 174.700 0.029 0.000 1.043 16 T CA 1.145 63.260 62.100 0.026 0.000 1.140 16 T CB -0.370 68.513 68.868 0.024 0.000 0.872 16 T HN 0.502 nan 8.240 nan 0.000 0.446 17 G N 2.123 110.938 108.800 0.026 0.000 2.440 17 G HA2 -0.299 3.666 3.960 0.008 0.000 0.218 17 G HA3 -0.299 3.666 3.960 0.008 0.000 0.218 17 G C 1.517 176.451 174.900 0.057 0.000 1.154 17 G CA 1.150 46.268 45.100 0.031 0.000 0.767 17 G HN 0.684 nan 8.290 nan 0.000 0.552 18 Q N -0.076 119.749 119.800 0.043 0.000 2.226 18 Q HA 0.017 4.362 4.340 0.008 0.000 0.204 18 Q C 2.374 178.446 176.000 0.120 0.000 0.975 18 Q CA 1.158 57.003 55.803 0.069 0.000 0.866 18 Q CB -0.392 28.363 28.738 0.028 0.000 0.915 18 Q HN 0.536 nan 8.270 nan 0.000 0.440 19 I N 0.616 121.232 120.570 0.077 0.000 2.406 19 I HA -0.168 4.007 4.170 0.008 0.000 0.249 19 I C 2.183 178.333 176.117 0.056 0.000 1.122 19 I CA 0.480 61.819 61.300 0.065 0.000 1.431 19 I CB -0.086 37.941 38.000 0.045 0.000 1.087 19 I HN 0.054 nan 8.210 nan 0.000 0.424 20 V N 0.462 120.405 119.914 0.049 0.000 2.358 20 V HA -0.310 3.815 4.120 0.008 0.000 0.246 20 V C 2.344 178.445 176.094 0.012 0.000 1.047 20 V CA 1.887 64.190 62.300 0.005 0.000 1.035 20 V CB -0.734 31.080 31.823 -0.015 0.000 0.658 20 V HN 0.427 nan 8.190 nan 0.000 0.452 21 Y N 1.503 121.777 120.300 -0.045 0.000 2.128 21 Y HA -0.312 4.242 4.550 0.008 0.000 0.284 21 Y C 2.567 178.456 175.900 -0.020 0.000 1.154 21 Y CA 2.422 60.500 58.100 -0.037 0.000 1.149 21 Y CB -0.143 38.304 38.460 -0.022 0.000 0.976 21 Y HN 0.125 nan 8.280 nan 0.000 0.505 22 K N 0.775 121.225 120.400 0.085 0.000 2.057 22 K HA -0.145 4.180 4.320 0.008 0.000 0.207 22 K C 1.940 178.503 176.600 -0.062 0.000 1.049 22 K CA 1.857 58.144 56.287 0.000 0.000 0.931 22 K CB -0.174 32.380 32.500 0.089 0.000 0.714 22 K HN 0.340 nan 8.250 nan 0.000 0.440 23 K N -0.002 120.377 120.400 -0.034 0.000 2.057 23 K HA -0.071 4.254 4.320 0.008 0.000 0.206 23 K C 2.065 178.647 176.600 -0.030 0.000 1.050 23 K CA 1.398 57.672 56.287 -0.021 0.000 0.935 23 K CB -0.199 32.295 32.500 -0.010 0.000 0.715 23 K HN 0.098 nan 8.250 nan 0.000 0.439 24 L N 1.209 122.357 121.223 -0.126 0.000 2.083 24 L HA -0.205 4.140 4.340 0.008 0.000 0.209 24 L C 2.318 179.160 176.870 -0.046 0.000 1.083 24 L CA 1.087 55.853 54.840 -0.124 0.000 0.752 24 L CB -0.333 41.562 42.059 -0.273 0.000 0.899 24 L HN 0.114 nan 8.230 nan 0.000 0.433 25 K N 0.399 120.682 120.400 -0.194 0.000 2.057 25 K HA -0.163 4.162 4.320 0.008 0.000 0.206 25 K C 1.907 178.475 176.600 -0.053 0.000 1.050 25 K CA 1.426 57.608 56.287 -0.175 0.000 0.935 25 K CB -0.284 32.050 32.500 -0.276 0.000 0.715 25 K HN 0.450 nan 8.250 nan 0.000 0.439 26 E N -0.032 120.153 120.200 -0.026 0.000 2.204 26 E HA -0.075 4.280 4.350 0.008 0.000 0.194 26 E C 1.365 177.984 176.600 0.031 0.000 0.989 26 E CA 0.848 57.252 56.400 0.006 0.000 0.824 26 E CB -0.124 29.586 29.700 0.016 0.000 0.756 26 E HN 0.287 nan 8.360 nan 0.000 0.477 27 G N 1.303 110.157 108.800 0.089 0.000 3.530 27 G HA2 -0.025 3.940 3.960 0.008 0.000 0.269 27 G HA3 -0.025 3.940 3.960 0.008 0.000 0.269 27 G C 1.001 175.920 174.900 0.032 0.000 1.314 27 G CA 0.118 45.281 45.100 0.105 0.000 1.441 27 G HN 0.208 nan 8.290 nan 0.000 0.595 28 S N 0.401 116.105 115.700 0.006 0.000 2.500 28 S HA -0.142 4.333 4.470 0.008 0.000 0.239 28 S C 1.579 176.144 174.600 -0.059 0.000 0.989 28 S CA 1.196 59.387 58.200 -0.015 0.000 0.951 28 S CB -0.008 63.185 63.200 -0.012 0.000 0.759 28 S HN 0.490 nan 8.310 nan 0.000 0.523 29 D N 0.594 120.937 120.400 -0.095 0.000 2.339 29 D HA 0.116 4.761 4.640 0.008 0.000 0.217 29 D C 1.213 177.382 176.300 -0.219 0.000 1.050 29 D CA 0.223 54.150 54.000 -0.121 0.000 0.856 29 D CB -0.053 40.688 40.800 -0.098 0.000 0.922 29 D HN 0.483 nan 8.370 nan 0.000 0.518 30 K N -1.299 118.883 120.400 -0.363 0.000 2.511 30 K HA 0.231 4.556 4.320 0.008 0.000 0.206 30 K C -0.272 175.863 176.600 -0.775 0.000 1.333 30 K CA 0.113 55.985 56.287 -0.692 0.000 0.957 30 K CB 1.221 33.034 32.500 -1.144 0.000 1.172 30 K HN -0.007 nan 8.250 nan 0.000 0.547 31 F N 0.028 119.952 119.950 -0.043 0.000 2.643 31 F HA 0.437 4.969 4.527 0.009 0.000 0.314 31 F C -0.613 175.159 175.800 -0.047 0.000 1.096 31 F CA -1.413 56.560 58.000 -0.045 0.000 0.953 31 F CB 1.689 40.656 39.000 -0.055 0.000 1.345 31 F HN -0.467 nan 8.300 nan 0.000 0.468 32 V N 1.946 121.972 119.914 0.186 0.000 2.350 32 V HA 0.671 4.795 4.120 0.008 0.000 0.285 32 V C -0.096 176.031 176.094 0.055 0.000 1.014 32 V CA -0.844 61.506 62.300 0.084 0.000 0.831 32 V CB 1.113 32.968 31.823 0.054 0.000 1.000 32 V HN 0.882 nan 8.190 nan 0.000 0.433 33 A N 5.166 127.989 122.820 0.005 0.000 2.351 33 A HA 0.757 5.082 4.320 0.008 0.000 0.257 33 A C -0.081 177.509 177.584 0.011 0.000 1.087 33 A CA -0.175 51.823 52.037 -0.064 0.000 0.798 33 A CB 0.669 19.521 19.000 -0.246 0.000 1.033 33 A HN 0.789 nan 8.150 nan 0.000 0.488 34 K N 0.135 120.564 120.400 0.049 0.000 2.546 34 K HA 0.588 4.913 4.320 0.008 0.000 0.264 34 K C -0.568 176.150 176.600 0.197 0.000 0.937 34 K CA -0.223 56.150 56.287 0.143 0.000 0.833 34 K CB 2.262 34.775 32.500 0.021 0.000 1.378 34 K HN 1.095 nan 8.250 nan 0.000 0.432 35 G N 1.539 110.503 108.800 0.272 0.000 2.690 35 G HA2 0.631 4.596 3.960 0.008 0.000 0.293 35 G HA3 0.631 4.596 3.960 0.008 0.000 0.293 35 G C -2.254 172.709 174.900 0.104 0.000 1.399 35 G CA -0.636 44.565 45.100 0.168 0.000 0.890 35 G HN 0.425 nan 8.290 nan 0.000 0.485 36 L N 1.131 122.364 121.223 0.018 0.000 2.410 36 L HA 0.880 5.225 4.340 0.008 0.000 0.270 36 L C -0.981 175.892 176.870 0.006 0.000 0.983 36 L CA -0.826 54.034 54.840 0.033 0.000 0.822 36 L CB 1.869 43.923 42.059 -0.009 0.000 1.285 36 L HN 0.616 nan 8.230 nan 0.000 0.409 37 V N 5.228 125.149 119.914 0.012 0.000 3.141 37 V HA 0.563 4.688 4.120 0.008 0.000 0.312 37 V C 0.738 176.837 176.094 0.009 0.000 1.157 37 V CA -0.623 61.669 62.300 -0.013 0.000 1.041 37 V CB 2.330 34.119 31.823 -0.057 0.000 1.071 37 V HN 0.923 nan 8.190 nan 0.000 0.441 38 R N 0.952 121.453 120.500 0.001 0.000 2.246 38 R HA 0.239 4.584 4.340 0.008 0.000 0.199 38 R C 0.282 176.583 176.300 0.002 0.000 0.984 38 R CA 0.941 57.046 56.100 0.009 0.000 1.015 38 R CB 0.283 30.588 30.300 0.008 0.000 0.930 38 R HN 0.833 nan 8.270 nan 0.000 0.475 39 S N -2.579 113.115 115.700 -0.009 0.000 2.588 39 S HA 0.538 5.013 4.470 0.008 0.000 0.275 39 S C 0.488 175.073 174.600 -0.024 0.000 1.130 39 S CA -0.506 57.687 58.200 -0.013 0.000 0.855 39 S CB 1.767 64.959 63.200 -0.013 0.000 1.116 39 S HN 0.058 nan 8.310 nan 0.000 0.472 40 A N 1.000 123.806 122.820 -0.023 0.000 1.940 40 A HA -0.127 4.198 4.320 0.008 0.000 0.219 40 A C 2.141 179.704 177.584 -0.035 0.000 1.176 40 A CA 2.261 54.279 52.037 -0.032 0.000 0.631 40 A CB -1.201 17.783 19.000 -0.027 0.000 0.814 40 A HN 0.910 nan 8.150 nan 0.000 0.446 41 Q N -0.004 119.779 119.800 -0.028 0.000 2.045 41 Q HA -0.100 4.245 4.340 0.008 0.000 0.206 41 Q C 1.998 177.975 176.000 -0.037 0.000 0.991 41 Q CA 2.570 58.357 55.803 -0.027 0.000 0.851 41 Q CB -1.188 27.538 28.738 -0.020 0.000 0.911 41 Q HN 0.477 nan 8.270 nan 0.000 0.418 42 G N 0.414 109.190 108.800 -0.041 0.000 2.442 42 G HA2 -0.341 3.624 3.960 0.008 0.000 0.219 42 G HA3 -0.341 3.624 3.960 0.008 0.000 0.219 42 G C 1.427 176.274 174.900 -0.087 0.000 1.141 42 G CA 1.058 46.124 45.100 -0.057 0.000 0.763 42 G HN 0.465 nan 8.290 nan 0.000 0.554 43 K N 0.139 120.489 120.400 -0.085 0.000 2.057 43 K HA -0.130 4.195 4.320 0.008 0.000 0.207 43 K C 2.367 178.909 176.600 -0.097 0.000 1.049 43 K CA 1.660 57.880 56.287 -0.110 0.000 0.931 43 K CB -0.131 32.313 32.500 -0.093 0.000 0.714 43 K HN 0.248 nan 8.250 nan 0.000 0.440 44 E N 0.861 121.021 120.200 -0.066 0.000 2.106 44 E HA -0.116 4.238 4.350 0.008 0.000 0.192 44 E C 1.565 178.138 176.600 -0.045 0.000 0.984 44 E CA 1.373 57.744 56.400 -0.048 0.000 0.806 44 E CB 0.162 29.841 29.700 -0.034 0.000 0.750 44 E HN 0.239 nan 8.360 nan 0.000 0.458 45 K N 0.165 120.534 120.400 -0.051 0.000 2.074 45 K HA -0.143 4.182 4.320 0.008 0.000 0.209 45 K C 1.994 178.566 176.600 -0.047 0.000 1.048 45 K CA 1.753 58.014 56.287 -0.042 0.000 0.926 45 K CB -0.449 32.025 32.500 -0.043 0.000 0.713 45 K HN 0.414 nan 8.250 nan 0.000 0.444 46 I N -3.393 117.119 120.570 -0.097 0.000 3.810 46 I HA 0.258 4.433 4.170 0.008 0.000 0.322 46 I C 0.670 176.773 176.117 -0.023 0.000 1.288 46 I CA 0.417 61.656 61.300 -0.103 0.000 1.143 46 I CB 0.316 38.113 38.000 -0.339 0.000 1.012 46 I HN 0.237 nan 8.210 nan 0.000 0.423 47 G N 0.822 109.612 108.800 -0.016 0.000 2.183 47 G HA2 -0.163 3.802 3.960 0.008 0.000 0.168 47 G HA3 -0.163 3.802 3.960 0.008 0.000 0.168 47 G C 0.989 175.895 174.900 0.011 0.000 1.008 47 G CA -0.309 44.806 45.100 0.026 0.000 0.677 47 G HN 1.071 nan 8.290 nan 0.000 0.498 48 G N -0.040 108.742 108.800 -0.030 0.000 2.352 48 G HA2 -0.316 3.649 3.960 0.008 0.000 0.295 48 G HA3 -0.316 3.649 3.960 0.008 0.000 0.295 48 G C 0.361 175.245 174.900 -0.028 0.000 0.991 48 G CA 1.479 46.555 45.100 -0.040 0.000 0.796 48 G HN 0.899 nan 8.290 nan 0.000 0.511 49 E N -0.805 119.403 120.200 0.013 0.000 2.392 49 E HA 0.457 4.812 4.350 0.008 0.000 0.256 49 E C 1.581 178.165 176.600 -0.026 0.000 1.145 49 E CA -0.044 56.372 56.400 0.025 0.000 0.929 49 E CB 0.504 30.262 29.700 0.097 0.000 0.998 49 E HN 0.322 nan 8.360 nan 0.000 0.442 50 A N 2.013 124.810 122.820 -0.039 0.000 2.239 50 A HA -0.132 4.193 4.320 0.008 0.000 0.209 50 A C 0.945 178.444 177.584 -0.141 0.000 1.171 50 A CA 1.194 53.163 52.037 -0.113 0.000 0.768 50 A CB -0.432 18.525 19.000 -0.072 0.000 0.790 50 A HN 0.574 nan 8.150 nan 0.000 0.478 51 D N -1.258 119.149 120.400 0.012 0.000 2.349 51 D HA 0.186 4.831 4.640 0.008 0.000 0.214 51 D C 0.021 176.475 176.300 0.257 0.000 1.063 51 D CA -0.049 54.058 54.000 0.179 0.000 0.847 51 D CB -0.225 40.695 40.800 0.199 0.000 0.933 51 D HN 0.093 nan 8.370 nan 0.000 0.513 52 V N 1.065 120.988 119.914 0.014 0.000 2.427 52 V HA 0.386 4.511 4.120 0.008 0.000 0.286 52 V C -0.612 175.365 176.094 -0.195 0.000 1.034 52 V CA -0.688 61.625 62.300 0.023 0.000 0.893 52 V CB 0.817 32.577 31.823 -0.105 0.000 0.982 52 V HN -0.067 nan 8.190 nan 0.000 0.452 53 F N 4.201 124.130 119.950 -0.034 0.000 2.538 53 F HA 0.664 5.196 4.527 0.008 0.000 0.325 53 F C 0.168 175.950 175.800 -0.030 0.000 1.066 53 F CA -1.027 56.959 58.000 -0.024 0.000 0.946 53 F CB 1.572 40.561 39.000 -0.018 0.000 1.199 53 F HN 0.217 nan 8.300 nan 0.000 0.473 54 I N 1.548 122.187 120.570 0.116 0.000 2.378 54 I HA 0.795 4.970 4.170 0.008 0.000 0.291 54 I C 0.148 176.317 176.117 0.086 0.000 0.992 54 I CA -0.385 60.953 61.300 0.063 0.000 1.154 54 I CB 1.451 39.460 38.000 0.016 0.000 1.315 54 I HN 0.704 nan 8.210 nan 0.000 0.448 55 G N 3.566 112.409 108.800 0.071 0.000 2.523 55 G HA2 0.321 4.286 3.960 0.008 0.000 0.291 55 G HA3 0.321 4.286 3.960 0.008 0.000 0.291 55 G C -2.447 172.484 174.900 0.052 0.000 1.450 55 G CA -0.589 44.553 45.100 0.070 0.000 0.790 55 G HN 0.522 nan 8.290 nan 0.000 0.496 56 D N -0.268 120.155 120.400 0.039 0.000 2.344 56 D HA 0.424 5.069 4.640 0.008 0.000 0.239 56 D C 1.981 178.292 176.300 0.019 0.000 1.064 56 D CA -0.673 53.340 54.000 0.023 0.000 0.829 56 D CB 1.249 42.053 40.800 0.007 0.000 1.129 56 D HN 0.447 nan 8.370 nan 0.000 0.506 57 I N 0.917 121.500 120.570 0.021 0.000 2.567 57 I HA -0.101 4.074 4.170 0.008 0.000 0.257 57 I C 1.557 177.645 176.117 -0.049 0.000 1.184 57 I CA 1.113 62.418 61.300 0.008 0.000 1.451 57 I CB -0.603 37.412 38.000 0.024 0.000 1.089 57 I HN 0.346 nan 8.210 nan 0.000 0.441 58 T N -2.595 111.926 114.554 -0.055 0.000 3.107 58 T HA 0.044 4.399 4.350 0.008 0.000 0.249 58 T C 0.585 175.237 174.700 -0.080 0.000 1.096 58 T CA -0.134 61.912 62.100 -0.090 0.000 1.012 58 T CB -0.430 68.387 68.868 -0.086 0.000 0.977 58 T HN 0.396 nan 8.240 nan 0.000 0.527 59 D N 0.858 121.224 120.400 -0.056 0.000 2.462 59 D HA 0.571 5.216 4.640 0.008 0.000 0.249 59 D C 1.277 177.546 176.300 -0.052 0.000 1.117 59 D CA -0.193 53.779 54.000 -0.046 0.000 0.900 59 D CB 1.185 41.972 40.800 -0.022 0.000 1.039 59 D HN 0.183 nan 8.370 nan 0.000 0.516 60 A N 3.973 126.747 122.820 -0.078 0.000 1.884 60 A HA -0.243 4.082 4.320 0.008 0.000 0.219 60 A C 1.687 179.229 177.584 -0.070 0.000 1.197 60 A CA 1.615 53.595 52.037 -0.096 0.000 0.637 60 A CB -0.170 18.764 19.000 -0.111 0.000 0.827 60 A HN 0.556 nan 8.150 nan 0.000 0.450 61 D N -0.134 120.238 120.400 -0.046 0.000 2.097 61 D HA -0.149 4.496 4.640 0.008 0.000 0.195 61 D C 2.383 178.683 176.300 -0.000 0.000 0.989 61 D CA 1.881 55.866 54.000 -0.025 0.000 0.827 61 D CB -0.668 40.122 40.800 -0.017 0.000 0.966 61 D HN 0.597 nan 8.370 nan 0.000 0.456 62 S N 1.169 116.873 115.700 0.005 0.000 2.441 62 S HA -0.203 4.272 4.470 0.008 0.000 0.242 62 S C 2.039 176.677 174.600 0.063 0.000 1.018 62 S CA 1.270 59.488 58.200 0.031 0.000 0.988 62 S CB -0.838 62.376 63.200 0.023 0.000 0.778 62 S HN 0.570 nan 8.310 nan 0.000 0.498 63 I N -1.948 118.660 120.570 0.062 0.000 3.941 63 I HA 0.374 4.549 4.170 0.008 0.000 0.321 63 I C 1.866 178.106 176.117 0.205 0.000 1.284 63 I CA 0.447 61.838 61.300 0.153 0.000 1.226 63 I CB -0.480 37.635 38.000 0.191 0.000 1.045 63 I HN 0.127 nan 8.210 nan 0.000 0.420 64 N N 2.787 121.540 118.700 0.088 0.000 2.094 64 N HA -0.112 4.633 4.740 0.008 0.000 0.191 64 N C -0.734 174.826 175.510 0.084 0.000 1.023 64 N CA 2.116 55.216 53.050 0.082 0.000 0.857 64 N CB -0.861 37.636 38.487 0.018 0.000 1.013 64 N HN 0.233 nan 8.380 nan 0.000 0.426 65 P HA -0.071 nan 4.420 nan 0.000 0.216 65 P C 0.898 178.024 177.300 -0.290 0.000 1.150 65 P CA 1.685 64.770 63.100 -0.026 0.000 0.837 65 P CB -0.212 31.546 31.700 0.097 0.000 0.786 66 A N -1.468 121.144 122.820 -0.347 0.000 1.933 66 A HA -0.160 4.165 4.320 0.008 0.000 0.218 66 A C 1.795 179.044 177.584 -0.558 0.000 1.175 66 A CA 1.389 52.992 52.037 -0.725 0.000 0.628 66 A CB -1.766 16.966 19.000 -0.447 0.000 0.814 66 A HN 0.137 nan 8.150 nan 0.000 0.444 67 F N 0.414 120.224 119.950 -0.232 0.000 2.780 67 F HA 0.027 4.559 4.527 0.008 0.000 0.299 67 F C 0.955 176.683 175.800 -0.119 0.000 1.146 67 F CA 0.237 58.151 58.000 -0.143 0.000 1.428 67 F CB 0.101 39.047 39.000 -0.089 0.000 1.115 67 F HN 0.157 nan 8.300 nan 0.000 0.583 68 Q N 0.657 120.440 119.800 -0.028 0.000 2.300 68 Q HA 0.157 4.502 4.340 0.008 0.000 0.280 68 Q C 1.390 177.368 176.000 -0.037 0.000 1.033 68 Q CA 0.847 56.638 55.803 -0.020 0.000 0.903 68 Q CB 0.453 29.174 28.738 -0.030 0.000 1.195 68 Q HN 0.537 nan 8.270 nan 0.000 0.386 69 G N 2.530 111.328 108.800 -0.003 0.000 2.180 69 G HA2 -0.305 3.660 3.960 0.008 0.000 0.263 69 G HA3 -0.305 3.660 3.960 0.008 0.000 0.263 69 G C 0.416 175.311 174.900 -0.009 0.000 0.989 69 G CA 0.730 45.829 45.100 -0.002 0.000 0.692 69 G HN 0.736 nan 8.290 nan 0.000 0.526 70 I N -3.180 117.379 120.570 -0.018 0.000 2.779 70 I HA 0.482 4.657 4.170 0.008 0.000 0.285 70 I C 0.679 176.803 176.117 0.013 0.000 1.134 70 I CA -0.250 61.032 61.300 -0.029 0.000 1.398 70 I CB 0.671 38.621 38.000 -0.083 0.000 1.404 70 I HN -0.081 nan 8.210 nan 0.000 0.587 71 D N 3.405 123.815 120.400 0.017 0.000 2.422 71 D HA 0.291 4.936 4.640 0.008 0.000 0.218 71 D C 0.401 176.735 176.300 0.056 0.000 1.047 71 D CA 0.424 54.449 54.000 0.042 0.000 0.885 71 D CB 1.120 41.948 40.800 0.047 0.000 1.035 71 D HN 0.718 nan 8.370 nan 0.000 0.502 72 A N 0.786 123.622 122.820 0.027 0.000 2.539 72 A HA 0.603 4.928 4.320 0.008 0.000 0.296 72 A C -1.783 175.777 177.584 -0.041 0.000 1.073 72 A CA -0.558 51.488 52.037 0.015 0.000 0.700 72 A CB 2.036 21.041 19.000 0.008 0.000 1.296 72 A HN 0.071 nan 8.150 nan 0.000 0.405 73 L N 1.499 122.699 121.223 -0.038 0.000 2.381 73 L HA 0.837 5.181 4.340 0.008 0.000 0.268 73 L C -1.433 175.394 176.870 -0.072 0.000 0.997 73 L CA -0.465 54.350 54.840 -0.041 0.000 0.818 73 L CB 2.249 44.355 42.059 0.079 0.000 1.310 73 L HN 0.462 nan 8.230 nan 0.000 0.416 74 V N 6.233 126.103 119.914 -0.073 0.000 2.409 74 V HA 0.425 4.550 4.120 0.008 0.000 0.290 74 V C -0.006 176.079 176.094 -0.014 0.000 1.017 74 V CA -0.408 61.852 62.300 -0.068 0.000 0.841 74 V CB 1.410 33.175 31.823 -0.097 0.000 1.003 74 V HN 0.613 nan 8.190 nan 0.000 0.426 75 I N 5.983 126.566 120.570 0.022 0.000 2.379 75 I HA 0.268 4.443 4.170 0.008 0.000 0.290 75 I C 0.385 176.523 176.117 0.036 0.000 1.063 75 I CA 0.182 61.513 61.300 0.051 0.000 1.351 75 I CB 0.956 39.004 38.000 0.081 0.000 1.410 75 I HN 0.530 nan 8.210 nan 0.000 0.505 76 L N 6.064 127.307 121.223 0.033 0.000 3.358 76 L HA 0.130 4.475 4.340 0.008 0.000 0.301 76 L C 0.640 177.529 176.870 0.031 0.000 1.276 76 L CA -0.062 54.794 54.840 0.027 0.000 1.028 76 L CB 0.620 42.690 42.059 0.018 0.000 1.421 76 L HN 0.661 nan 8.230 nan 0.000 0.604 77 T N -2.909 111.669 114.554 0.040 0.000 2.882 77 T HA 0.554 4.909 4.350 0.008 0.000 0.287 77 T C 0.089 174.814 174.700 0.043 0.000 1.014 77 T CA -0.489 61.635 62.100 0.040 0.000 1.049 77 T CB 2.158 71.052 68.868 0.043 0.000 1.001 77 T HN 0.058 nan 8.240 nan 0.000 0.525 78 S N -0.454 115.271 115.700 0.043 0.000 2.543 78 S HA 0.594 5.069 4.470 0.008 0.000 0.274 78 S C -0.565 174.072 174.600 0.062 0.000 1.149 78 S CA -0.459 57.773 58.200 0.052 0.000 0.866 78 S CB 0.904 64.137 63.200 0.055 0.000 1.111 78 S HN 1.288 nan 8.310 nan 0.000 0.457 79 A N 2.152 125.010 122.820 0.063 0.000 2.425 79 A HA 0.649 4.973 4.320 0.008 0.000 0.242 79 A C -0.529 177.197 177.584 0.237 0.000 1.077 79 A CA -0.150 51.943 52.037 0.093 0.000 0.781 79 A CB 0.204 19.155 19.000 -0.081 0.000 1.020 79 A HN 1.100 nan 8.150 nan 0.000 0.494 80 V N 3.966 124.074 119.914 0.324 0.000 2.567 80 V HA 0.379 4.504 4.120 0.008 0.000 0.298 80 V C -2.418 173.733 176.094 0.096 0.000 1.047 80 V CA -1.031 61.397 62.300 0.212 0.000 0.880 80 V CB 1.829 33.709 31.823 0.096 0.000 1.009 80 V HN 0.919 nan 8.190 nan 0.000 0.429 81 P HA 0.394 nan 4.420 nan 0.000 0.279 81 P C -1.173 176.111 177.300 -0.027 0.000 1.239 81 P CA -0.499 62.243 63.100 -0.597 0.000 0.789 81 P CB 1.231 32.432 31.700 -0.832 0.000 0.933 82 K N 2.600 122.986 120.400 -0.023 0.000 2.203 82 K HA 0.539 4.864 4.320 0.008 0.000 0.251 82 K C -0.005 176.408 176.600 -0.311 0.000 0.944 82 K CA -1.170 55.121 56.287 0.008 0.000 0.829 82 K CB 1.551 34.007 32.500 -0.074 0.000 1.125 82 K HN 0.329 nan 8.250 nan 0.000 0.430 83 M N 3.139 122.304 119.600 -0.726 0.000 2.268 83 M HA 0.025 4.510 4.480 0.008 0.000 0.349 83 M C 0.115 176.057 176.300 -0.598 0.000 1.485 83 M CA 0.043 54.536 55.300 -1.346 0.000 1.094 83 M CB 0.538 32.513 32.600 -1.042 0.000 1.843 83 M HN 0.544 nan 8.290 nan 0.000 0.460 84 K N 7.230 127.336 120.400 -0.490 0.000 2.447 84 K HA 0.087 4.412 4.320 0.008 0.000 0.281 84 K C -2.001 174.495 176.600 -0.172 0.000 1.031 84 K CA -0.930 55.221 56.287 -0.226 0.000 1.019 84 K CB 0.717 33.135 32.500 -0.138 0.000 0.918 84 K HN 0.428 nan 8.250 nan 0.000 0.476 85 P HA -0.011 nan 4.420 nan 0.000 0.242 85 P C 0.725 178.014 177.300 -0.019 0.000 1.198 85 P CA 0.507 63.569 63.100 -0.064 0.000 0.756 85 P CB 0.154 31.823 31.700 -0.051 0.000 0.911 86 G N -1.454 107.345 108.800 -0.002 0.000 2.939 86 G HA2 -0.040 3.925 3.960 0.008 0.000 0.210 86 G HA3 -0.040 3.925 3.960 0.008 0.000 0.210 86 G C 0.101 175.029 174.900 0.046 0.000 1.160 86 G CA -0.364 44.746 45.100 0.016 0.000 0.770 86 G HN 0.234 nan 8.290 nan 0.000 0.543 87 F N 1.669 121.578 119.950 -0.069 0.000 2.629 87 F HA 0.205 4.735 4.527 0.005 0.000 0.369 87 F C 0.008 175.787 175.800 -0.035 0.000 1.125 87 F CA 0.041 58.010 58.000 -0.052 0.000 1.330 87 F CB 0.820 39.782 39.000 -0.064 0.000 1.071 87 F HN -0.020 nan 8.300 nan 0.000 0.595 88 D N 8.019 127.822 120.400 -0.995 0.000 2.402 88 D HA 0.200 4.845 4.640 0.008 0.000 0.252 88 D C -1.936 173.732 176.300 -1.054 0.000 1.294 88 D CA -1.649 51.941 54.000 -0.685 0.000 0.948 88 D CB 1.761 42.331 40.800 -0.383 0.000 1.202 88 D HN 0.208 nan 8.370 nan 0.000 0.561 89 P HA -0.132 nan 4.420 nan 0.000 0.214 89 P C 1.356 178.560 177.300 -0.160 0.000 1.162 89 P CA 1.425 64.341 63.100 -0.306 0.000 0.874 89 P CB -0.264 31.538 31.700 0.170 0.000 0.784 90 T N -2.853 111.634 114.554 -0.112 0.000 2.946 90 T HA -0.163 4.192 4.350 0.008 0.000 0.270 90 T C 0.999 175.659 174.700 -0.066 0.000 1.129 90 T CA 1.213 63.275 62.100 -0.064 0.000 1.103 90 T CB -0.594 68.245 68.868 -0.047 0.000 0.839 90 T HN 0.007 nan 8.240 nan 0.000 0.544 91 K N 1.695 122.032 120.400 -0.106 0.000 2.540 91 K HA 0.517 4.842 4.320 0.008 0.000 0.218 91 K C 0.406 176.960 176.600 -0.076 0.000 1.017 91 K CA -0.523 55.721 56.287 -0.071 0.000 1.029 91 K CB 0.468 32.928 32.500 -0.067 0.000 1.348 91 K HN 0.236 nan 8.250 nan 0.000 0.508 92 G N 2.079 110.865 108.800 -0.024 0.000 2.772 92 G HA2 0.162 4.127 3.960 0.008 0.000 0.286 92 G HA3 0.162 4.127 3.960 0.008 0.000 0.286 92 G C 0.269 175.205 174.900 0.061 0.000 0.423 92 G CA 0.685 45.806 45.100 0.035 0.000 1.142 92 G HN 0.668 nan 8.290 nan 0.000 0.211 93 G N 2.185 111.081 108.800 0.160 0.000 2.911 93 G HA2 0.860 4.825 3.960 0.008 0.000 0.299 93 G HA3 0.860 4.825 3.960 0.008 0.000 0.299 93 G C -0.689 174.466 174.900 0.426 0.000 1.283 93 G CA -0.805 44.434 45.100 0.231 0.000 0.805 93 G HN 1.102 nan 8.290 nan 0.000 0.548 94 R N -0.378 120.361 120.500 0.398 0.000 2.604 94 R HA 0.591 4.936 4.340 0.008 0.000 0.281 94 R C -3.134 173.145 176.300 -0.036 0.000 1.020 94 R CA -1.507 54.666 56.100 0.123 0.000 0.899 94 R CB 1.646 31.974 30.300 0.048 0.000 1.205 94 R HN 0.284 nan 8.270 nan 0.000 0.450 95 P HA -0.095 nan 4.420 nan 0.000 0.266 95 P C -0.991 176.281 177.300 -0.047 0.000 1.193 95 P CA 0.023 62.844 63.100 -0.465 0.000 0.770 95 P CB 0.591 31.886 31.700 -0.676 0.000 0.836 96 E N 1.664 121.851 120.200 -0.022 0.000 2.191 96 E HA 0.418 4.773 4.350 0.008 0.000 0.274 96 E C -1.172 175.389 176.600 -0.066 0.000 0.948 96 E CA -0.589 55.844 56.400 0.054 0.000 0.802 96 E CB 0.556 30.290 29.700 0.057 0.000 1.137 96 E HN 0.170 nan 8.360 nan 0.000 0.397 97 F N 2.881 122.769 119.950 -0.104 0.000 2.497 97 F HA 0.542 5.071 4.527 0.004 0.000 0.331 97 F C 0.068 175.739 175.800 -0.216 0.000 1.060 97 F CA -0.698 57.192 58.000 -0.183 0.000 0.989 97 F CB 1.357 40.209 39.000 -0.247 0.000 1.245 97 F HN 0.406 nan 8.300 nan 0.000 0.486 98 I N 0.503 120.972 120.570 -0.168 0.000 3.074 98 I HA 0.585 4.760 4.170 0.008 0.000 0.310 98 I C -1.858 173.981 176.117 -0.464 0.000 1.153 98 I CA -1.225 59.947 61.300 -0.213 0.000 0.993 98 I CB 1.846 39.786 38.000 -0.099 0.000 1.237 98 I HN 0.294 nan 8.210 nan 0.000 0.443 99 F N 3.473 123.216 119.950 -0.344 0.000 2.507 99 F HA 0.494 5.027 4.527 0.010 0.000 0.325 99 F C 0.191 175.621 175.800 -0.617 0.000 1.116 99 F CA -0.712 56.925 58.000 -0.606 0.000 0.930 99 F CB 1.353 39.636 39.000 -1.195 0.000 1.146 99 F HN 0.297 nan 8.300 nan 0.000 0.447 100 E N 2.536 122.659 120.200 -0.127 0.000 2.442 100 E HA -0.017 4.338 4.350 0.008 0.000 0.262 100 E C -0.439 176.198 176.600 0.061 0.000 1.004 100 E CA 0.052 56.437 56.400 -0.025 0.000 0.928 100 E CB 0.404 30.109 29.700 0.009 0.000 0.937 100 E HN 0.475 nan 8.360 nan 0.000 0.446 101 D N 0.965 121.496 120.400 0.218 0.000 2.506 101 D HA 0.066 4.711 4.640 0.008 0.000 0.234 101 D C 1.274 177.708 176.300 0.224 0.000 1.143 101 D CA 1.122 55.339 54.000 0.361 0.000 0.871 101 D CB 0.477 41.396 40.800 0.199 0.000 1.190 101 D HN 0.681 nan 8.370 nan 0.000 0.459 102 G N 1.950 110.892 108.800 0.236 0.000 2.189 102 G HA2 -0.295 3.670 3.960 0.008 0.000 0.267 102 G HA3 -0.295 3.670 3.960 0.008 0.000 0.267 102 G C 0.613 175.571 174.900 0.097 0.000 0.975 102 G CA 0.030 45.193 45.100 0.106 0.000 0.644 102 G HN 0.459 nan 8.290 nan 0.000 0.537 103 Q N -0.523 119.367 119.800 0.149 0.000 2.129 103 Q HA 0.376 4.721 4.340 0.008 0.000 0.274 103 Q C -0.061 175.906 176.000 -0.055 0.000 0.854 103 Q CA -0.315 55.513 55.803 0.042 0.000 1.123 103 Q CB 0.205 28.963 28.738 0.033 0.000 1.226 103 Q HN 0.641 nan 8.270 nan 0.000 0.454 104 Y N 0.034 120.215 120.300 -0.197 0.000 2.334 104 Y HA 0.174 4.729 4.550 0.010 0.000 0.325 104 Y C -1.081 174.488 175.900 -0.552 0.000 1.308 104 Y CA -2.037 55.741 58.100 -0.536 0.000 1.389 104 Y CB 0.470 38.705 38.460 -0.375 0.000 1.328 104 Y HN 0.002 nan 8.280 nan 0.000 0.532 105 P HA -0.211 nan 4.420 nan 0.000 0.216 105 P C 1.208 178.354 177.300 -0.256 0.000 1.150 105 P CA 1.798 64.733 63.100 -0.275 0.000 0.837 105 P CB 0.204 31.828 31.700 -0.127 0.000 0.786 106 E N -0.221 119.636 120.200 -0.572 0.000 2.118 106 E HA -0.263 4.092 4.350 0.008 0.000 0.195 106 E C 1.740 178.034 176.600 -0.510 0.000 0.992 106 E CA 1.302 57.078 56.400 -1.039 0.000 0.804 106 E CB -0.129 28.801 29.700 -1.283 0.000 0.741 106 E HN 0.263 nan 8.360 nan 0.000 0.458 107 Q N -0.419 119.179 119.800 -0.338 0.000 2.212 107 Q HA -0.056 4.289 4.340 0.008 0.000 0.199 107 Q C 2.244 178.129 176.000 -0.192 0.000 0.950 107 Q CA 1.372 57.025 55.803 -0.249 0.000 0.863 107 Q CB 0.441 29.085 28.738 -0.157 0.000 0.944 107 Q HN 0.374 nan 8.270 nan 0.000 0.465 108 V N -2.715 117.115 119.914 -0.139 0.000 2.672 108 V HA 0.012 4.137 4.120 0.008 0.000 0.242 108 V C 1.304 177.374 176.094 -0.040 0.000 1.059 108 V CA 1.183 63.433 62.300 -0.084 0.000 1.081 108 V CB -0.161 31.629 31.823 -0.054 0.000 0.752 108 V HN 0.062 nan 8.190 nan 0.000 0.472 109 D N -0.875 119.526 120.400 0.003 0.000 2.183 109 D HA -0.047 4.598 4.640 0.008 0.000 0.205 109 D C 1.618 178.051 176.300 0.222 0.000 0.962 109 D CA 1.527 55.591 54.000 0.107 0.000 0.849 109 D CB 0.111 40.997 40.800 0.143 0.000 0.978 109 D HN 0.749 nan 8.370 nan 0.000 0.488 110 W N 1.271 122.566 121.300 -0.008 0.000 2.686 110 W HA -0.076 4.588 4.660 0.008 0.000 0.303 110 W C 1.776 178.224 176.519 -0.118 0.000 1.041 110 W CA -0.131 57.219 57.345 0.008 0.000 1.494 110 W CB -0.363 29.175 29.460 0.131 0.000 1.266 110 W HN -0.298 nan 8.180 nan 0.000 0.477 111 I N 2.499 122.495 120.570 -0.957 0.000 2.113 111 I HA -0.305 3.870 4.170 0.008 0.000 0.242 111 I C 2.745 178.529 176.117 -0.555 0.000 1.057 111 I CA 2.255 62.954 61.300 -1.002 0.000 1.314 111 I CB -2.316 35.271 38.000 -0.688 0.000 1.022 111 I HN 0.387 nan 8.210 nan 0.000 0.408 112 G N -0.168 108.440 108.800 -0.321 0.000 2.491 112 G HA2 -0.300 3.665 3.960 0.008 0.000 0.218 112 G HA3 -0.300 3.665 3.960 0.008 0.000 0.218 112 G C 1.580 176.387 174.900 -0.154 0.000 1.180 112 G CA 0.734 45.719 45.100 -0.192 0.000 0.774 112 G HN 0.473 nan 8.290 nan 0.000 0.562 113 Q N -0.216 119.527 119.800 -0.094 0.000 2.170 113 Q HA -0.079 4.266 4.340 0.008 0.000 0.203 113 Q C 2.515 178.477 176.000 -0.063 0.000 0.976 113 Q CA 1.266 57.061 55.803 -0.014 0.000 0.858 113 Q CB -0.127 28.669 28.738 0.096 0.000 0.907 113 Q HN 0.549 nan 8.270 nan 0.000 0.433 114 K N 0.840 121.080 120.400 -0.267 0.000 2.057 114 K HA -0.200 4.125 4.320 0.008 0.000 0.207 114 K C 1.483 177.939 176.600 -0.239 0.000 1.049 114 K CA 1.608 57.661 56.287 -0.390 0.000 0.931 114 K CB 0.005 31.868 32.500 -1.063 0.000 0.714 114 K HN 0.123 nan 8.250 nan 0.000 0.440 115 N N 0.600 119.130 118.700 -0.284 0.000 2.061 115 N HA -0.194 4.551 4.740 0.008 0.000 0.193 115 N C 1.833 177.179 175.510 -0.272 0.000 1.030 115 N CA 1.924 54.827 53.050 -0.246 0.000 0.856 115 N CB 0.028 38.382 38.487 -0.222 0.000 1.023 115 N HN 0.318 nan 8.380 nan 0.000 0.424 116 Q N -0.166 119.510 119.800 -0.206 0.000 2.083 116 Q HA -0.010 4.335 4.340 0.008 0.000 0.198 116 Q C 2.005 177.889 176.000 -0.194 0.000 0.969 116 Q CA 0.901 56.548 55.803 -0.259 0.000 0.838 116 Q CB -0.030 28.755 28.738 0.078 0.000 0.900 116 Q HN 0.436 nan 8.270 nan 0.000 0.436 117 I N 1.319 121.879 120.570 -0.017 0.000 2.226 117 I HA -0.271 3.904 4.170 0.008 0.000 0.245 117 I C 1.520 177.635 176.117 -0.003 0.000 1.100 117 I CA 1.081 62.419 61.300 0.063 0.000 1.374 117 I CB -0.194 37.923 38.000 0.195 0.000 1.057 117 I HN 0.127 nan 8.210 nan 0.000 0.413 118 D N 0.892 121.276 120.400 -0.027 0.000 2.144 118 D HA -0.135 4.510 4.640 0.008 0.000 0.199 118 D C 2.218 178.434 176.300 -0.139 0.000 0.984 118 D CA 1.496 55.467 54.000 -0.049 0.000 0.834 118 D CB -0.129 40.643 40.800 -0.046 0.000 0.955 118 D HN 0.371 nan 8.370 nan 0.000 0.465 119 A N 0.730 123.364 122.820 -0.310 0.000 1.930 119 A HA 0.122 4.447 4.320 0.008 0.000 0.215 119 A C 2.274 179.714 177.584 -0.240 0.000 1.176 119 A CA 1.614 53.408 52.037 -0.404 0.000 0.632 119 A CB -0.532 17.954 19.000 -0.856 0.000 0.819 119 A HN 0.204 nan 8.150 nan 0.000 0.445 120 A N 0.149 122.870 122.820 -0.164 0.000 1.902 120 A HA -0.170 4.155 4.320 0.008 0.000 0.217 120 A C 2.115 179.747 177.584 0.081 0.000 1.181 120 A CA 1.826 53.966 52.037 0.171 0.000 0.623 120 A CB -0.426 18.722 19.000 0.245 0.000 0.818 120 A HN 0.518 nan 8.150 nan 0.000 0.443 121 K N -0.525 119.890 120.400 0.025 0.000 2.026 121 K HA -0.084 4.241 4.320 0.008 0.000 0.208 121 K C 1.918 178.524 176.600 0.010 0.000 1.048 121 K CA 1.436 57.734 56.287 0.018 0.000 0.929 121 K CB -0.463 32.036 32.500 -0.001 0.000 0.713 121 K HN 0.286 nan 8.250 nan 0.000 0.439 122 V N 1.463 121.370 119.914 -0.012 0.000 2.332 122 V HA -0.277 3.848 4.120 0.008 0.000 0.248 122 V C 2.238 178.339 176.094 0.011 0.000 1.055 122 V CA 2.153 64.447 62.300 -0.010 0.000 1.038 122 V CB -0.630 31.173 31.823 -0.033 0.000 0.651 122 V HN 0.394 nan 8.190 nan 0.000 0.450 123 A N -0.877 121.963 122.820 0.032 0.000 2.168 123 A HA 0.309 4.634 4.320 0.008 0.000 0.215 123 A C 1.916 179.529 177.584 0.049 0.000 1.152 123 A CA 1.158 53.227 52.037 0.053 0.000 0.716 123 A CB -0.570 18.493 19.000 0.105 0.000 0.794 123 A HN 1.378 nan 8.150 nan 0.000 0.465 124 G N -1.200 107.627 108.800 0.046 0.000 2.149 124 G HA2 -0.123 3.842 3.960 0.008 0.000 0.235 124 G HA3 -0.123 3.842 3.960 0.008 0.000 0.235 124 G C 0.344 175.277 174.900 0.054 0.000 1.018 124 G CA 0.253 45.378 45.100 0.042 0.000 0.728 124 G HN 1.276 nan 8.290 nan 0.000 0.508 125 V N -0.724 119.235 119.914 0.074 0.000 3.178 125 V HA 0.444 4.569 4.120 0.008 0.000 0.306 125 V C 1.520 177.664 176.094 0.083 0.000 1.107 125 V CA 1.623 63.974 62.300 0.084 0.000 1.195 125 V CB 1.096 32.987 31.823 0.114 0.000 0.993 125 V HN 0.372 nan 8.190 nan 0.000 0.493 126 K N 2.312 122.769 120.400 0.094 0.000 2.365 126 K HA 0.300 4.625 4.320 0.008 0.000 0.195 126 K C 0.183 176.875 176.600 0.153 0.000 1.079 126 K CA 0.636 56.980 56.287 0.094 0.000 0.979 126 K CB 0.106 32.651 32.500 0.075 0.000 0.929 126 K HN 0.843 nan 8.250 nan 0.000 0.523 127 H N -0.744 118.352 119.070 0.045 0.000 2.947 127 H HA 0.434 4.995 4.556 0.009 0.000 0.354 127 H C -1.416 173.950 175.328 0.064 0.000 1.085 127 H CA -0.744 55.332 56.048 0.046 0.000 1.253 127 H CB 1.161 30.937 29.762 0.022 0.000 1.757 127 H HN -0.139 nan 8.280 nan 0.000 0.523 128 I N 5.686 126.402 120.570 0.244 0.000 2.436 128 I HA 0.260 4.435 4.170 0.008 0.000 0.289 128 I C -0.619 175.512 176.117 0.024 0.000 1.010 128 I CA -0.942 60.414 61.300 0.094 0.000 1.098 128 I CB 1.946 40.045 38.000 0.164 0.000 1.266 128 I HN 0.241 nan 8.210 nan 0.000 0.434 129 V N 6.978 126.830 119.914 -0.103 0.000 2.513 129 V HA 0.520 4.645 4.120 0.008 0.000 0.299 129 V C -0.379 175.721 176.094 0.010 0.000 1.035 129 V CA -0.680 61.577 62.300 -0.071 0.000 0.889 129 V CB 2.381 34.105 31.823 -0.164 0.000 0.988 129 V HN 0.471 nan 8.190 nan 0.000 0.440 130 V N 5.554 125.496 119.914 0.047 0.000 2.789 130 V HA 0.682 4.807 4.120 0.008 0.000 0.311 130 V C -0.917 175.187 176.094 0.016 0.000 1.073 130 V CA -0.351 61.979 62.300 0.049 0.000 0.921 130 V CB 2.562 34.439 31.823 0.091 0.000 1.009 130 V HN 0.607 nan 8.190 nan 0.000 0.426 131 V N 6.131 126.053 119.914 0.013 0.000 2.435 131 V HA 0.923 5.048 4.120 0.008 0.000 0.290 131 V C 0.708 176.803 176.094 0.002 0.000 1.030 131 V CA 0.655 62.951 62.300 -0.007 0.000 0.881 131 V CB 0.990 32.814 31.823 0.001 0.000 0.983 131 V HN 1.145 nan 8.190 nan 0.000 0.445 132 G N 2.598 111.385 108.800 -0.022 0.000 3.183 132 G HA2 0.678 4.643 3.960 0.008 0.000 0.247 132 G HA3 0.678 4.643 3.960 0.008 0.000 0.247 132 G C -0.933 173.946 174.900 -0.034 0.000 1.211 132 G CA -0.293 44.798 45.100 -0.016 0.000 0.835 132 G HN 0.702 nan 8.290 nan 0.000 0.604 133 S N -1.063 114.610 115.700 -0.046 0.000 2.570 133 S HA 0.640 5.115 4.470 0.008 0.000 0.286 133 S C -0.094 174.464 174.600 -0.070 0.000 1.099 133 S CA -0.597 57.570 58.200 -0.055 0.000 0.913 133 S CB 1.254 64.414 63.200 -0.066 0.000 1.085 133 S HN 0.478 nan 8.310 nan 0.000 0.480 134 M N 2.087 121.656 119.600 -0.052 0.000 2.157 134 M HA 0.389 4.874 4.480 0.008 0.000 0.304 134 M C 1.498 177.765 176.300 -0.054 0.000 1.171 134 M CA 1.387 56.664 55.300 -0.038 0.000 1.157 134 M CB 0.428 33.028 32.600 0.000 0.000 1.403 134 M HN 1.110 nan 8.290 nan 0.000 0.473 135 G N -0.129 108.666 108.800 -0.009 0.000 2.231 135 G HA2 -0.181 3.784 3.960 0.008 0.000 0.206 135 G HA3 -0.181 3.784 3.960 0.008 0.000 0.206 135 G C 0.773 175.673 174.900 0.000 0.000 0.996 135 G CA 0.068 45.194 45.100 0.044 0.000 0.645 135 G HN 0.963 nan 8.290 nan 0.000 0.498 136 G N 0.645 109.413 108.800 -0.054 0.000 2.598 136 G HA2 0.187 4.152 3.960 0.008 0.000 0.215 136 G HA3 0.187 4.152 3.960 0.008 0.000 0.215 136 G C 1.724 176.606 174.900 -0.031 0.000 1.131 136 G CA 2.284 47.350 45.100 -0.058 0.000 0.785 136 G HN 1.371 nan 8.290 nan 0.000 0.539 137 T N -2.209 112.337 114.554 -0.013 0.000 3.035 137 T HA 0.011 4.366 4.350 0.008 0.000 0.268 137 T C 0.999 175.705 174.700 0.010 0.000 1.109 137 T CA 0.305 62.401 62.100 -0.007 0.000 1.119 137 T CB 0.078 68.943 68.868 -0.004 0.000 0.900 137 T HN 0.151 nan 8.240 nan 0.000 0.503 138 N N 2.107 120.828 118.700 0.036 0.000 2.518 138 N HA 0.270 5.015 4.740 0.008 0.000 0.254 138 N C -2.110 173.430 175.510 0.049 0.000 0.979 138 N CA -2.277 50.798 53.050 0.042 0.000 0.930 138 N CB 2.318 40.838 38.487 0.055 0.000 1.152 138 N HN 0.006 nan 8.380 nan 0.000 0.505 139 P HA -0.018 nan 4.420 nan 0.000 0.226 139 P C -0.051 177.259 177.300 0.018 0.000 1.153 139 P CA 0.943 64.038 63.100 -0.008 0.000 0.777 139 P CB 0.571 32.247 31.700 -0.039 0.000 0.794 140 D N -1.393 119.025 120.400 0.030 0.000 2.336 140 D HA -0.020 4.625 4.640 0.008 0.000 0.228 140 D C 0.625 176.959 176.300 0.056 0.000 1.120 140 D CA 0.005 54.023 54.000 0.031 0.000 0.839 140 D CB -0.341 40.462 40.800 0.006 0.000 0.932 140 D HN 0.273 nan 8.370 nan 0.000 0.509 141 H N 2.290 121.352 119.070 -0.012 0.000 3.001 141 H HA -0.008 4.553 4.556 0.007 0.000 0.334 141 H C -1.373 173.955 175.328 0.000 0.000 1.034 141 H CA -0.928 55.115 56.048 -0.008 0.000 1.420 141 H CB 1.592 31.347 29.762 -0.012 0.000 1.405 141 H HN -0.092 nan 8.280 nan 0.000 0.593 142 P HA -0.162 nan 4.420 nan 0.000 0.216 142 P C 1.960 179.382 177.300 0.204 0.000 1.150 142 P CA 0.962 64.140 63.100 0.129 0.000 0.837 142 P CB 0.232 31.946 31.700 0.024 0.000 0.786 143 L N -0.571 120.869 121.223 0.361 0.000 2.189 143 L HA -0.176 4.169 4.340 0.008 0.000 0.214 143 L C 2.143 179.072 176.870 0.099 0.000 1.097 143 L CA 1.205 56.120 54.840 0.125 0.000 0.764 143 L CB -0.920 41.109 42.059 -0.050 0.000 0.900 143 L HN 0.021 nan 8.230 nan 0.000 0.436 144 N N -0.132 118.636 118.700 0.113 0.000 2.459 144 N HA -0.125 4.620 4.740 0.008 0.000 0.181 144 N C 1.647 177.240 175.510 0.139 0.000 1.046 144 N CA 0.866 53.980 53.050 0.107 0.000 0.904 144 N CB 0.055 38.584 38.487 0.072 0.000 0.964 144 N HN 0.192 nan 8.380 nan 0.000 0.444 145 K N 0.569 121.045 120.400 0.126 0.000 2.365 145 K HA 0.209 4.534 4.320 0.008 0.000 0.197 145 K C 0.368 177.055 176.600 0.145 0.000 1.042 145 K CA -0.108 56.254 56.287 0.126 0.000 0.987 145 K CB -0.125 32.431 32.500 0.094 0.000 0.779 145 K HN 0.138 nan 8.250 nan 0.000 0.484 146 L N 0.859 122.159 121.223 0.129 0.000 2.601 146 L HA -0.023 4.322 4.340 0.008 0.000 0.277 146 L C 1.250 178.250 176.870 0.216 0.000 1.219 146 L CA 0.578 55.477 54.840 0.099 0.000 0.915 146 L CB -0.230 41.830 42.059 0.001 0.000 1.160 146 L HN 0.539 nan 8.230 nan 0.000 0.494 147 G N 3.296 112.185 108.800 0.148 0.000 2.244 147 G HA2 -0.406 3.559 3.960 0.008 0.000 0.274 147 G HA3 -0.406 3.559 3.960 0.008 0.000 0.274 147 G C 0.825 175.982 174.900 0.428 0.000 1.002 147 G CA 0.666 45.892 45.100 0.210 0.000 0.740 147 G HN 1.028 nan 8.290 nan 0.000 0.516 148 N N -1.535 117.358 118.700 0.323 0.000 2.727 148 N HA -0.193 4.552 4.740 0.008 0.000 0.249 148 N C 1.314 177.041 175.510 0.362 0.000 1.048 148 N CA 1.766 54.989 53.050 0.288 0.000 0.714 148 N CB -1.252 37.379 38.487 0.240 0.000 0.959 148 N HN 1.211 nan 8.380 nan 0.000 0.544 149 G N -0.015 109.049 108.800 0.440 0.000 2.833 149 G HA2 -0.024 3.941 3.960 0.008 0.000 0.210 149 G HA3 -0.024 3.941 3.960 0.008 0.000 0.210 149 G C 0.677 175.775 174.900 0.330 0.000 1.139 149 G CA 0.380 45.700 45.100 0.366 0.000 0.771 149 G HN 0.485 nan 8.290 nan 0.000 0.535 150 N N -0.066 118.795 118.700 0.269 0.000 2.727 150 N HA -0.177 4.568 4.740 0.008 0.000 0.249 150 N C 1.191 176.824 175.510 0.204 0.000 1.048 150 N CA 0.712 53.869 53.050 0.177 0.000 0.714 150 N CB -1.052 37.495 38.487 0.100 0.000 0.959 150 N HN 0.499 nan 8.380 nan 0.000 0.544 151 I N 0.015 120.701 120.570 0.194 0.000 2.208 151 I HA -0.266 3.909 4.170 0.008 0.000 0.245 151 I C 2.071 178.247 176.117 0.098 0.000 1.097 151 I CA 1.348 62.747 61.300 0.165 0.000 1.363 151 I CB 0.109 38.202 38.000 0.156 0.000 1.051 151 I HN 0.311 nan 8.210 nan 0.000 0.413 152 L N -0.400 120.829 121.223 0.009 0.000 2.093 152 L HA -0.185 4.160 4.340 0.008 0.000 0.208 152 L C 2.497 179.327 176.870 -0.066 0.000 1.085 152 L CA 0.874 55.684 54.840 -0.051 0.000 0.755 152 L CB -0.633 41.346 42.059 -0.133 0.000 0.904 152 L HN 0.136 nan 8.230 nan 0.000 0.435 153 V N -1.225 118.607 119.914 -0.136 0.000 2.295 153 V HA -0.268 3.857 4.120 0.008 0.000 0.246 153 V C 2.060 177.947 176.094 -0.345 0.000 1.049 153 V CA 1.929 64.049 62.300 -0.300 0.000 1.024 153 V CB -0.631 30.895 31.823 -0.495 0.000 0.648 153 V HN 0.493 nan 8.190 nan 0.000 0.447 154 W N 0.193 121.471 121.300 -0.037 0.000 2.436 154 W HA -0.031 4.633 4.660 0.007 0.000 0.284 154 W C 2.533 179.072 176.519 0.033 0.000 1.225 154 W CA 0.721 58.054 57.345 -0.019 0.000 1.271 154 W CB -0.146 29.344 29.460 0.051 0.000 1.114 154 W HN 0.089 nan 8.180 nan 0.000 0.559 155 K N 0.316 120.848 120.400 0.219 0.000 2.097 155 K HA -0.155 4.170 4.320 0.008 0.000 0.205 155 K C 2.078 178.753 176.600 0.125 0.000 1.050 155 K CA 1.222 57.608 56.287 0.165 0.000 0.938 155 K CB -0.263 32.294 32.500 0.094 0.000 0.718 155 K HN 0.047 nan 8.250 nan 0.000 0.442 156 R N 1.449 121.983 120.500 0.057 0.000 2.115 156 R HA -0.089 4.256 4.340 0.008 0.000 0.226 156 R C 2.118 178.473 176.300 0.092 0.000 1.100 156 R CA 1.237 57.388 56.100 0.085 0.000 0.980 156 R CB 0.084 30.407 30.300 0.039 0.000 0.875 156 R HN -0.006 nan 8.270 nan 0.000 0.445 157 K N -0.053 120.315 120.400 -0.054 0.000 2.097 157 K HA -0.098 4.227 4.320 0.008 0.000 0.206 157 K C 1.703 178.236 176.600 -0.111 0.000 1.049 157 K CA 1.391 57.529 56.287 -0.249 0.000 0.933 157 K CB -0.046 32.116 32.500 -0.564 0.000 0.717 157 K HN 0.249 nan 8.250 nan 0.000 0.442 158 A N 0.933 123.865 122.820 0.186 0.000 2.016 158 A HA -0.082 4.243 4.320 0.008 0.000 0.217 158 A C 1.687 179.457 177.584 0.309 0.000 1.162 158 A CA 0.964 53.255 52.037 0.424 0.000 0.662 158 A CB -0.189 19.079 19.000 0.446 0.000 0.812 158 A HN 0.392 nan 8.150 nan 0.000 0.450 159 E N -0.771 119.575 120.200 0.244 0.000 2.072 159 E HA -0.231 4.124 4.350 0.008 0.000 0.191 159 E C 2.188 178.941 176.600 0.255 0.000 0.985 159 E CA 1.306 57.867 56.400 0.268 0.000 0.801 159 E CB -0.097 29.789 29.700 0.311 0.000 0.750 159 E HN 0.600 nan 8.360 nan 0.000 0.452 160 Q N 0.267 120.155 119.800 0.147 0.000 2.119 160 Q HA -0.190 4.155 4.340 0.008 0.000 0.201 160 Q C 1.724 177.619 176.000 -0.176 0.000 0.972 160 Q CA 1.425 57.011 55.803 -0.361 0.000 0.847 160 Q CB -0.419 27.986 28.738 -0.554 0.000 0.903 160 Q HN 0.452 nan 8.270 nan 0.000 0.433 161 Y N -0.394 119.843 120.300 -0.104 0.000 2.200 161 Y HA -0.180 4.375 4.550 0.008 0.000 0.290 161 Y C 1.809 177.689 175.900 -0.034 0.000 1.137 161 Y CA 1.424 59.523 58.100 -0.002 0.000 1.163 161 Y CB -0.149 38.463 38.460 0.253 0.000 0.988 161 Y HN 0.274 nan 8.280 nan 0.000 0.518 162 L N 0.683 121.939 121.223 0.055 0.000 2.017 162 L HA -0.085 4.260 4.340 0.008 0.000 0.208 162 L C 2.448 179.068 176.870 -0.416 0.000 1.073 162 L CA 2.171 56.950 54.840 -0.101 0.000 0.745 162 L CB -1.196 40.883 42.059 0.034 0.000 0.894 162 L HN 0.251 nan 8.230 nan 0.000 0.432 163 A N -1.113 121.320 122.820 -0.645 0.000 1.969 163 A HA -0.184 4.141 4.320 0.008 0.000 0.218 163 A C 1.953 179.208 177.584 -0.548 0.000 1.169 163 A CA 1.774 53.094 52.037 -1.195 0.000 0.635 163 A CB -0.679 17.889 19.000 -0.720 0.000 0.810 163 A HN 0.531 nan 8.150 nan 0.000 0.445 164 D N -0.828 119.351 120.400 -0.369 0.000 2.194 164 D HA -0.066 4.579 4.640 0.008 0.000 0.204 164 D C 2.170 178.343 176.300 -0.212 0.000 0.964 164 D CA 1.267 55.119 54.000 -0.246 0.000 0.846 164 D CB -0.272 40.391 40.800 -0.229 0.000 0.962 164 D HN 0.376 nan 8.370 nan 0.000 0.490 165 S N -0.696 114.836 115.700 -0.281 0.000 2.407 165 S HA -0.156 4.319 4.470 0.008 0.000 0.235 165 S C 1.738 176.274 174.600 -0.106 0.000 1.036 165 S CA 2.356 60.411 58.200 -0.242 0.000 1.013 165 S CB -0.180 62.854 63.200 -0.277 0.000 0.820 165 S HN 0.463 nan 8.310 nan 0.000 0.476 166 G N -1.126 107.654 108.800 -0.034 0.000 2.238 166 G HA2 -0.197 3.768 3.960 0.008 0.000 0.217 166 G HA3 -0.197 3.768 3.960 0.008 0.000 0.217 166 G C 0.297 175.245 174.900 0.080 0.000 0.996 166 G CA 0.307 45.426 45.100 0.032 0.000 0.632 166 G HN 0.622 nan 8.290 nan 0.000 0.503 167 T N 3.889 118.493 114.554 0.084 0.000 2.919 167 T HA 0.479 4.834 4.350 0.008 0.000 0.302 167 T C -2.218 172.615 174.700 0.222 0.000 1.031 167 T CA -0.304 61.868 62.100 0.119 0.000 1.127 167 T CB 1.408 70.340 68.868 0.107 0.000 0.952 167 T HN 0.077 nan 8.240 nan 0.000 0.540 168 P HA 0.151 nan 4.420 nan 0.000 0.263 168 P C -1.177 176.265 177.300 0.237 0.000 1.195 168 P CA 0.084 63.223 63.100 0.065 0.000 0.762 168 P CB -0.122 31.527 31.700 -0.085 0.000 0.799 169 Y N -0.167 120.220 120.300 0.145 0.000 2.524 169 Y HA 0.803 5.358 4.550 0.008 0.000 0.347 169 Y C -0.874 175.160 175.900 0.223 0.000 1.005 169 Y CA -1.099 57.132 58.100 0.218 0.000 1.025 169 Y CB 1.105 39.650 38.460 0.142 0.000 1.275 169 Y HN 0.101 nan 8.280 nan 0.000 0.460 170 T N 4.728 119.467 114.554 0.307 0.000 2.841 170 T HA 0.583 4.938 4.350 0.008 0.000 0.285 170 T C -0.833 173.989 174.700 0.204 0.000 0.991 170 T CA -0.445 61.784 62.100 0.216 0.000 0.966 170 T CB 0.988 69.983 68.868 0.212 0.000 0.962 170 T HN 0.634 nan 8.240 nan 0.000 0.438 171 I N 3.696 124.361 120.570 0.158 0.000 2.389 171 I HA 0.491 4.665 4.170 0.008 0.000 0.288 171 I C -0.641 175.304 176.117 -0.286 0.000 0.999 171 I CA -0.763 60.553 61.300 0.027 0.000 1.129 171 I CB 1.440 39.505 38.000 0.110 0.000 1.288 171 I HN 0.496 nan 8.210 nan 0.000 0.444 172 I N 6.627 127.000 120.570 -0.327 0.000 2.420 172 I HA 0.364 4.539 4.170 0.008 0.000 0.282 172 I C -0.224 175.720 176.117 -0.289 0.000 1.019 172 I CA -0.570 60.390 61.300 -0.567 0.000 1.130 172 I CB 1.194 38.989 38.000 -0.342 0.000 1.262 172 I HN 0.436 nan 8.210 nan 0.000 0.454 173 R N 4.935 125.267 120.500 -0.280 0.000 2.235 173 R HA 0.570 4.915 4.340 0.008 0.000 0.338 173 R C 0.049 176.297 176.300 -0.087 0.000 1.087 173 R CA -0.270 55.746 56.100 -0.141 0.000 0.948 173 R CB 1.150 31.372 30.300 -0.129 0.000 1.099 173 R HN 0.691 nan 8.270 nan 0.000 0.483 174 A N 2.290 125.077 122.820 -0.055 0.000 2.371 174 A HA 0.553 4.878 4.320 0.008 0.000 0.257 174 A C 0.654 178.235 177.584 -0.004 0.000 1.089 174 A CA -0.170 51.858 52.037 -0.015 0.000 0.794 174 A CB 0.628 19.628 19.000 -0.000 0.000 1.029 174 A HN 0.742 nan 8.150 nan 0.000 0.488 175 G N 0.203 109.012 108.800 0.015 0.000 2.535 175 G HA2 0.480 4.445 3.960 0.008 0.000 0.282 175 G HA3 0.480 4.445 3.960 0.008 0.000 0.282 175 G C 0.629 175.538 174.900 0.014 0.000 1.350 175 G CA -0.157 44.954 45.100 0.017 0.000 1.039 175 G HN 1.331 nan 8.290 nan 0.000 0.509 176 G N -1.029 107.780 108.800 0.016 0.000 2.178 176 G HA2 0.311 4.276 3.960 0.008 0.000 0.244 176 G HA3 0.311 4.276 3.960 0.008 0.000 0.244 176 G C -0.109 174.799 174.900 0.012 0.000 1.213 176 G CA -0.257 44.850 45.100 0.011 0.000 0.912 176 G HN 0.299 nan 8.290 nan 0.000 0.474 177 L N 2.032 123.260 121.223 0.009 0.000 2.397 177 L HA 0.459 4.804 4.340 0.008 0.000 0.271 177 L C 0.499 177.376 176.870 0.013 0.000 1.148 177 L CA -0.049 54.799 54.840 0.013 0.000 0.825 177 L CB 1.230 43.296 42.059 0.011 0.000 1.117 177 L HN 0.362 nan 8.230 nan 0.000 0.456 178 L N 2.820 124.053 121.223 0.017 0.000 2.386 178 L HA 0.405 4.750 4.340 0.008 0.000 0.271 178 L C 0.094 176.975 176.870 0.018 0.000 0.993 178 L CA -0.679 54.171 54.840 0.016 0.000 0.819 178 L CB 1.963 44.033 42.059 0.018 0.000 1.294 178 L HN 0.433 nan 8.230 nan 0.000 0.414 179 D N 1.399 121.808 120.400 0.016 0.000 2.344 179 D HA 0.042 4.687 4.640 0.008 0.000 0.242 179 D C 0.336 176.647 176.300 0.019 0.000 1.159 179 D CA 0.293 54.303 54.000 0.017 0.000 0.859 179 D CB 0.319 41.128 40.800 0.015 0.000 0.925 179 D HN 0.257 nan 8.370 nan 0.000 0.510 180 K N 0.809 121.220 120.400 0.019 0.000 2.168 180 K HA 0.118 4.443 4.320 0.008 0.000 0.258 180 K C 0.449 177.064 176.600 0.024 0.000 1.010 180 K CA -0.333 55.965 56.287 0.020 0.000 0.929 180 K CB 0.956 33.467 32.500 0.019 0.000 0.998 180 K HN 0.063 nan 8.250 nan 0.000 0.479 181 E N 0.534 120.748 120.200 0.023 0.000 2.415 181 E HA 0.054 4.409 4.350 0.008 0.000 0.260 181 E C 0.087 176.706 176.600 0.032 0.000 1.016 181 E CA -0.131 56.284 56.400 0.026 0.000 0.924 181 E CB 0.406 30.120 29.700 0.023 0.000 0.961 181 E HN 0.590 nan 8.360 nan 0.000 0.459 182 G N 2.399 111.222 108.800 0.038 0.000 2.572 182 G HA2 0.383 4.348 3.960 0.008 0.000 0.261 182 G HA3 0.383 4.348 3.960 0.008 0.000 0.261 182 G C 0.838 175.769 174.900 0.053 0.000 1.197 182 G CA -0.141 44.988 45.100 0.048 0.000 0.870 182 G HN 0.913 nan 8.290 nan 0.000 0.548 183 G N -1.409 107.431 108.800 0.068 0.000 2.175 183 G HA2 -0.242 3.722 3.960 0.008 0.000 0.265 183 G HA3 -0.242 3.722 3.960 0.008 0.000 0.265 183 G C 0.710 175.640 174.900 0.051 0.000 0.979 183 G CA 0.651 45.796 45.100 0.076 0.000 0.663 183 G HN 1.467 nan 8.290 nan 0.000 0.533 184 V N 0.445 120.382 119.914 0.038 0.000 3.176 184 V HA 0.463 4.588 4.120 0.008 0.000 0.332 184 V C 0.925 177.028 176.094 0.015 0.000 1.414 184 V CA 0.247 62.562 62.300 0.024 0.000 1.133 184 V CB -0.093 31.744 31.823 0.023 0.000 1.088 184 V HN 0.424 nan 8.190 nan 0.000 0.473 185 R N 0.590 121.099 120.500 0.015 0.000 2.651 185 R HA 0.413 4.758 4.340 0.008 0.000 0.278 185 R C -0.610 175.683 176.300 -0.012 0.000 1.010 185 R CA -0.647 55.455 56.100 0.004 0.000 0.896 185 R CB 2.413 32.720 30.300 0.012 0.000 1.211 185 R HN 0.295 nan 8.270 nan 0.000 0.456 186 E N 3.294 123.478 120.200 -0.027 0.000 2.376 186 E HA 0.126 4.481 4.350 0.008 0.000 0.266 186 E C -0.852 175.722 176.600 -0.043 0.000 1.009 186 E CA -0.121 56.248 56.400 -0.053 0.000 0.902 186 E CB 0.658 30.326 29.700 -0.054 0.000 0.972 186 E HN 0.324 nan 8.360 nan 0.000 0.439 187 L N 4.824 126.007 121.223 -0.066 0.000 2.334 187 L HA 0.513 4.858 4.340 0.008 0.000 0.272 187 L C -0.397 176.437 176.870 -0.061 0.000 1.020 187 L CA -1.008 53.809 54.840 -0.037 0.000 0.812 187 L CB 1.094 43.146 42.059 -0.011 0.000 1.264 187 L HN 0.511 nan 8.230 nan 0.000 0.439 188 L N 2.010 123.221 121.223 -0.020 0.000 2.381 188 L HA 0.647 4.992 4.340 0.008 0.000 0.268 188 L C -0.814 176.068 176.870 0.020 0.000 0.997 188 L CA -0.844 53.982 54.840 -0.024 0.000 0.818 188 L CB 2.412 44.465 42.059 -0.011 0.000 1.310 188 L HN 0.215 nan 8.230 nan 0.000 0.416 189 V N 1.100 121.010 119.914 -0.006 0.000 2.513 189 V HA 0.860 4.985 4.120 0.008 0.000 0.299 189 V C 0.355 176.492 176.094 0.072 0.000 1.035 189 V CA -0.254 62.085 62.300 0.065 0.000 0.889 189 V CB 1.733 33.480 31.823 -0.126 0.000 0.988 189 V HN 0.922 nan 8.190 nan 0.000 0.440 190 G N 2.925 111.810 108.800 0.141 0.000 2.798 190 G HA2 0.707 4.672 3.960 0.008 0.000 0.286 190 G HA3 0.707 4.672 3.960 0.008 0.000 0.286 190 G C -1.519 173.449 174.900 0.113 0.000 1.389 190 G CA -0.740 44.415 45.100 0.092 0.000 0.894 190 G HN 0.651 nan 8.290 nan 0.000 0.488 191 K N 0.030 120.470 120.400 0.067 0.000 2.378 191 K HA 0.440 4.765 4.320 0.008 0.000 0.252 191 K C -0.914 175.699 176.600 0.021 0.000 0.931 191 K CA -0.481 55.837 56.287 0.052 0.000 0.794 191 K CB 1.307 33.836 32.500 0.048 0.000 1.181 191 K HN 0.358 nan 8.250 nan 0.000 0.425 192 D N 3.789 124.186 120.400 -0.006 0.000 2.686 192 D HA -0.187 4.458 4.640 0.008 0.000 0.235 192 D C -0.691 175.606 176.300 -0.006 0.000 1.160 192 D CA 1.746 55.734 54.000 -0.021 0.000 0.645 192 D CB -0.856 39.938 40.800 -0.011 0.000 1.039 192 D HN 0.875 nan 8.370 nan 0.000 0.423 193 D N -1.993 118.406 120.400 -0.001 0.000 3.046 193 D HA -0.261 4.384 4.640 0.008 0.000 0.210 193 D C 1.524 177.834 176.300 0.016 0.000 1.124 193 D CA 1.430 55.437 54.000 0.012 0.000 0.986 193 D CB -1.155 39.656 40.800 0.018 0.000 1.118 193 D HN 0.818 nan 8.370 nan 0.000 0.416 194 E N 0.288 120.497 120.200 0.015 0.000 2.171 194 E HA -0.211 4.144 4.350 0.008 0.000 0.197 194 E C 1.926 178.534 176.600 0.014 0.000 0.997 194 E CA 0.746 57.154 56.400 0.014 0.000 0.810 194 E CB -0.234 29.474 29.700 0.014 0.000 0.738 194 E HN 0.273 nan 8.360 nan 0.000 0.467 195 L N 1.081 122.316 121.223 0.020 0.000 2.275 195 L HA -0.039 4.306 4.340 0.008 0.000 0.215 195 L C 2.276 179.157 176.870 0.017 0.000 1.119 195 L CA 1.159 56.010 54.840 0.019 0.000 0.790 195 L CB -0.564 41.511 42.059 0.027 0.000 0.919 195 L HN 0.278 nan 8.230 nan 0.000 0.443 196 L N -0.961 120.273 121.223 0.019 0.000 2.353 196 L HA -0.184 4.161 4.340 0.008 0.000 0.220 196 L C 1.567 178.442 176.870 0.008 0.000 1.133 196 L CA 0.612 55.463 54.840 0.018 0.000 0.798 196 L CB -0.383 41.691 42.059 0.025 0.000 0.922 196 L HN 0.339 nan 8.230 nan 0.000 0.445 197 Q N 0.159 119.963 119.800 0.006 0.000 2.247 197 Q HA 0.100 4.445 4.340 0.008 0.000 0.205 197 Q C 0.700 176.700 176.000 0.001 0.000 0.896 197 Q CA 0.193 55.996 55.803 0.001 0.000 0.950 197 Q CB 0.149 28.887 28.738 0.001 0.000 1.054 197 Q HN 0.515 nan 8.270 nan 0.000 0.482 198 T N -4.106 110.450 114.554 0.003 0.000 2.888 198 T HA 0.342 4.697 4.350 0.008 0.000 0.288 198 T C 0.194 174.896 174.700 0.003 0.000 1.063 198 T CA -0.703 61.398 62.100 0.002 0.000 1.010 198 T CB 1.743 70.612 68.868 0.003 0.000 1.214 198 T HN -0.170 nan 8.240 nan 0.000 0.533 199 D N 0.902 121.303 120.400 0.001 0.000 2.340 199 D HA 0.115 4.759 4.640 0.008 0.000 0.217 199 D C 0.583 176.885 176.300 0.004 0.000 1.081 199 D CA 0.443 54.445 54.000 0.002 0.000 0.842 199 D CB 0.274 41.074 40.800 -0.000 0.000 0.934 199 D HN 0.777 nan 8.370 nan 0.000 0.511 200 T N -1.159 113.398 114.554 0.005 0.000 3.377 200 T HA 0.258 4.613 4.350 0.008 0.000 0.270 200 T C 0.640 175.347 174.700 0.013 0.000 1.586 200 T CA -0.743 61.360 62.100 0.006 0.000 1.487 200 T CB 0.162 69.032 68.868 0.002 0.000 0.994 200 T HN 0.071 nan 8.240 nan 0.000 0.689 201 K N -0.136 120.273 120.400 0.015 0.000 2.447 201 K HA 0.225 4.550 4.320 0.008 0.000 0.205 201 K C 0.318 176.930 176.600 0.022 0.000 1.059 201 K CA -0.398 55.901 56.287 0.020 0.000 1.065 201 K CB 0.563 33.075 32.500 0.019 0.000 0.885 201 K HN 0.457 nan 8.250 nan 0.000 0.545 202 T N -1.998 112.567 114.554 0.020 0.000 2.940 202 T HA 0.634 4.989 4.350 0.008 0.000 0.288 202 T C -0.713 174.002 174.700 0.024 0.000 1.045 202 T CA -0.777 61.335 62.100 0.020 0.000 1.018 202 T CB 2.095 70.972 68.868 0.016 0.000 1.151 202 T HN 0.015 nan 8.240 nan 0.000 0.529 203 V N 0.955 120.885 119.914 0.027 0.000 3.000 203 V HA 0.565 4.690 4.120 0.008 0.000 0.300 203 V C -3.090 173.024 176.094 0.034 0.000 1.251 203 V CA -2.224 60.097 62.300 0.035 0.000 0.972 203 V CB 2.538 34.389 31.823 0.047 0.000 1.065 203 V HN 0.813 nan 8.190 nan 0.000 0.431 204 P HA 0.349 nan 4.420 nan 0.000 0.271 204 P C 0.388 177.713 177.300 0.041 0.000 1.216 204 P CA 0.035 63.157 63.100 0.036 0.000 0.771 204 P CB 0.538 32.260 31.700 0.038 0.000 0.864 205 R N 2.838 123.359 120.500 0.035 0.000 2.105 205 R HA -0.163 4.182 4.340 0.008 0.000 0.239 205 R C 1.913 178.237 176.300 0.041 0.000 1.135 205 R CA 1.873 57.994 56.100 0.034 0.000 0.967 205 R CB -0.741 29.576 30.300 0.028 0.000 0.861 205 R HN 0.516 nan 8.270 nan 0.000 0.442 206 A N 1.135 123.980 122.820 0.042 0.000 1.969 206 A HA -0.159 4.166 4.320 0.008 0.000 0.218 206 A C 1.434 179.053 177.584 0.059 0.000 1.169 206 A CA 1.524 53.589 52.037 0.046 0.000 0.635 206 A CB -0.153 18.874 19.000 0.045 0.000 0.810 206 A HN 0.175 nan 8.150 nan 0.000 0.445 207 D N -0.432 120.009 120.400 0.068 0.000 2.194 207 D HA -0.033 4.612 4.640 0.008 0.000 0.204 207 D C 2.041 178.403 176.300 0.104 0.000 0.964 207 D CA 1.033 55.089 54.000 0.094 0.000 0.846 207 D CB -0.146 40.710 40.800 0.093 0.000 0.962 207 D HN 0.237 nan 8.370 nan 0.000 0.490 208 V N 1.691 121.655 119.914 0.083 0.000 2.343 208 V HA -0.220 3.905 4.120 0.008 0.000 0.247 208 V C 2.605 178.743 176.094 0.073 0.000 1.051 208 V CA 1.729 64.080 62.300 0.083 0.000 1.036 208 V CB -0.766 31.091 31.823 0.056 0.000 0.654 208 V HN 0.152 nan 8.190 nan 0.000 0.451 209 A N 0.205 123.057 122.820 0.053 0.000 1.883 209 A HA -0.282 4.043 4.320 0.008 0.000 0.217 209 A C 2.219 179.818 177.584 0.026 0.000 1.186 209 A CA 2.213 54.269 52.037 0.032 0.000 0.624 209 A CB -0.526 18.492 19.000 0.030 0.000 0.822 209 A HN 0.566 nan 8.150 nan 0.000 0.444 210 E N -0.227 119.996 120.200 0.039 0.000 2.150 210 E HA -0.085 4.270 4.350 0.008 0.000 0.193 210 E C 1.704 178.297 176.600 -0.012 0.000 0.985 210 E CA 1.300 57.703 56.400 0.004 0.000 0.814 210 E CB -0.329 29.387 29.700 0.026 0.000 0.752 210 E HN 0.235 nan 8.360 nan 0.000 0.466 211 V N -0.174 119.803 119.914 0.105 0.000 2.515 211 V HA -0.300 3.825 4.120 0.008 0.000 0.250 211 V C 2.400 178.655 176.094 0.267 0.000 1.058 211 V CA 1.572 64.012 62.300 0.233 0.000 1.064 211 V CB -0.463 31.564 31.823 0.338 0.000 0.675 211 V HN 0.499 nan 8.190 nan 0.000 0.461 212 C N -0.314 119.068 119.300 0.137 0.000 2.432 212 C HA -0.118 4.347 4.460 0.008 0.000 0.277 212 C C 2.565 177.558 174.990 0.006 0.000 1.249 212 C CA 0.448 59.504 59.018 0.063 0.000 1.725 212 C CB -0.843 26.896 27.740 -0.002 0.000 2.028 212 C HN 0.460 nan 8.230 nan 0.000 0.477 213 I N 0.888 121.441 120.570 -0.029 0.000 2.076 213 I HA -0.197 3.978 4.170 0.008 0.000 0.237 213 I C 2.620 178.795 176.117 0.098 0.000 1.059 213 I CA 1.660 62.922 61.300 -0.064 0.000 1.317 213 I CB -1.781 36.197 38.000 -0.038 0.000 1.037 213 I HN 0.409 nan 8.210 nan 0.000 0.398 214 Q N 0.567 120.427 119.800 0.099 0.000 2.152 214 Q HA -0.156 4.189 4.340 0.008 0.000 0.206 214 Q C 2.348 178.622 176.000 0.458 0.000 0.985 214 Q CA 1.783 57.744 55.803 0.263 0.000 0.863 214 Q CB -0.676 28.005 28.738 -0.094 0.000 0.904 214 Q HN 0.589 nan 8.270 nan 0.000 0.422 215 A N 0.641 123.636 122.820 0.291 0.000 1.986 215 A HA -0.173 4.152 4.320 0.008 0.000 0.220 215 A C 1.990 179.679 177.584 0.175 0.000 1.171 215 A CA 1.166 53.185 52.037 -0.029 0.000 0.640 215 A CB -0.422 18.588 19.000 0.017 0.000 0.811 215 A HN 0.266 nan 8.150 nan 0.000 0.451 216 L N -0.974 120.358 121.223 0.182 0.000 2.376 216 L HA 0.063 4.408 4.340 0.008 0.000 0.219 216 L C 1.850 178.846 176.870 0.211 0.000 1.133 216 L CA 1.208 56.190 54.840 0.235 0.000 0.816 216 L CB -0.423 41.729 42.059 0.154 0.000 0.933 216 L HN 0.403 nan 8.230 nan 0.000 0.449 217 L N -2.850 118.455 121.223 0.135 0.000 2.664 217 L HA 0.172 4.517 4.340 0.008 0.000 0.233 217 L C -0.410 176.130 176.870 -0.550 0.000 1.113 217 L CA -0.127 54.599 54.840 -0.189 0.000 0.896 217 L CB 0.107 41.996 42.059 -0.284 0.000 1.163 217 L HN -0.068 nan 8.230 nan 0.000 0.497 218 F N -0.543 119.430 119.950 0.040 0.000 2.518 218 F HA 0.253 4.785 4.527 0.008 0.000 0.323 218 F C 1.225 176.978 175.800 -0.078 0.000 1.129 218 F CA -0.847 57.163 58.000 0.016 0.000 0.920 218 F CB 1.717 40.786 39.000 0.115 0.000 1.160 218 F HN -0.260 nan 8.300 nan 0.000 0.440 219 E N 1.664 121.903 120.200 0.064 0.000 2.130 219 E HA -0.243 4.112 4.350 0.008 0.000 0.196 219 E C 1.517 178.099 176.600 -0.030 0.000 0.998 219 E CA 2.008 58.393 56.400 -0.025 0.000 0.806 219 E CB 0.156 29.852 29.700 -0.007 0.000 0.738 219 E HN 0.684 nan 8.360 nan 0.000 0.459 220 E N -0.095 120.144 120.200 0.064 0.000 2.147 220 E HA -0.186 4.169 4.350 0.008 0.000 0.199 220 E C 1.855 178.410 176.600 -0.074 0.000 1.005 220 E CA 1.531 57.955 56.400 0.040 0.000 0.810 220 E CB -0.483 29.300 29.700 0.138 0.000 0.736 220 E HN 0.428 nan 8.360 nan 0.000 0.460 221 A N 0.577 123.252 122.820 -0.243 0.000 2.119 221 A HA -0.084 4.241 4.320 0.008 0.000 0.217 221 A C 0.644 178.090 177.584 -0.230 0.000 1.153 221 A CA 0.491 52.237 52.037 -0.485 0.000 0.692 221 A CB -0.167 18.260 19.000 -0.956 0.000 0.799 221 A HN 0.039 nan 8.150 nan 0.000 0.458 222 K N 0.333 120.578 120.400 -0.259 0.000 2.270 222 K HA 0.264 4.589 4.320 0.008 0.000 0.276 222 K C -0.356 176.033 176.600 -0.352 0.000 1.023 222 K CA 0.018 56.099 56.287 -0.345 0.000 0.955 222 K CB 0.171 32.425 32.500 -0.410 0.000 0.975 222 K HN 0.479 nan 8.250 nan 0.000 0.471 223 N N 1.192 119.502 118.700 -0.650 0.000 2.740 223 N HA -0.166 4.579 4.740 0.008 0.000 0.248 223 N C -1.271 173.927 175.510 -0.520 0.000 1.062 223 N CA 0.599 53.056 53.050 -0.989 0.000 0.704 223 N CB -0.395 37.863 38.487 -0.382 0.000 0.968 223 N HN 0.356 nan 8.380 nan 0.000 0.547 224 K N 0.523 120.698 120.400 -0.376 0.000 2.371 224 K HA 0.818 5.143 4.320 0.008 0.000 0.251 224 K C -0.592 176.154 176.600 0.244 0.000 0.934 224 K CA -0.586 55.732 56.287 0.052 0.000 0.798 224 K CB 2.205 34.800 32.500 0.159 0.000 1.204 224 K HN 0.166 nan 8.250 nan 0.000 0.427 225 A N 2.987 125.991 122.820 0.307 0.000 2.359 225 A HA 0.835 5.160 4.320 0.008 0.000 0.303 225 A C -1.150 176.571 177.584 0.228 0.000 1.066 225 A CA -0.727 51.434 52.037 0.207 0.000 0.730 225 A CB 0.352 19.428 19.000 0.127 0.000 1.211 225 A HN 0.632 nan 8.150 nan 0.000 0.439 226 F N -0.212 119.776 119.950 0.063 0.000 2.686 226 F HA 0.749 5.281 4.527 0.008 0.000 0.311 226 F C -1.210 174.611 175.800 0.036 0.000 1.128 226 F CA -1.257 56.772 58.000 0.047 0.000 0.946 226 F CB 0.836 39.886 39.000 0.084 0.000 1.336 226 F HN 0.334 nan 8.300 nan 0.000 0.457 227 D N 1.574 122.070 120.400 0.160 0.000 2.294 227 D HA 0.524 5.169 4.640 0.008 0.000 0.250 227 D C -1.230 175.200 176.300 0.218 0.000 1.058 227 D CA -0.085 53.956 54.000 0.069 0.000 0.950 227 D CB 2.135 42.971 40.800 0.061 0.000 1.158 227 D HN 0.637 nan 8.370 nan 0.000 0.453 228 L N 0.936 122.235 121.223 0.126 0.000 2.372 228 L HA 0.666 5.011 4.340 0.008 0.000 0.274 228 L C -0.111 176.816 176.870 0.096 0.000 0.988 228 L CA -0.090 54.855 54.840 0.175 0.000 0.833 228 L CB 1.357 43.530 42.059 0.190 0.000 1.236 228 L HN 0.439 nan 8.230 nan 0.000 0.410 229 G N 2.175 111.024 108.800 0.082 0.000 3.251 229 G HA2 0.848 4.813 3.960 0.008 0.000 0.248 229 G HA3 0.848 4.813 3.960 0.008 0.000 0.248 229 G C -1.192 173.731 174.900 0.038 0.000 1.320 229 G CA 0.040 45.170 45.100 0.050 0.000 0.982 229 G HN 0.928 nan 8.290 nan 0.000 0.575 230 S N -1.830 113.884 115.700 0.023 0.000 2.703 230 S HA 0.658 5.133 4.470 0.008 0.000 0.273 230 S C -1.531 173.072 174.600 0.004 0.000 1.178 230 S CA -0.964 57.243 58.200 0.012 0.000 0.838 230 S CB 1.745 64.957 63.200 0.020 0.000 1.178 230 S HN 0.604 nan 8.310 nan 0.000 0.494 231 K N 1.208 121.606 120.400 -0.003 0.000 2.259 231 K HA 0.620 4.945 4.320 0.008 0.000 0.249 231 K C -2.838 173.761 176.600 -0.001 0.000 0.942 231 K CA -2.460 53.824 56.287 -0.005 0.000 0.816 231 K CB 1.747 34.239 32.500 -0.013 0.000 1.155 231 K HN 0.458 nan 8.250 nan 0.000 0.428 232 P HA -0.120 nan 4.420 nan 0.000 0.269 232 P C -0.696 176.606 177.300 0.002 0.000 1.211 232 P CA 0.110 63.212 63.100 0.003 0.000 0.781 232 P CB 0.511 32.212 31.700 0.002 0.000 0.877 233 E N 0.402 120.605 120.200 0.005 0.000 2.360 233 E HA 0.263 4.618 4.350 0.008 0.000 0.269 233 E C 1.006 177.608 176.600 0.003 0.000 1.022 233 E CA 0.351 56.754 56.400 0.005 0.000 0.887 233 E CB -0.439 29.267 29.700 0.009 0.000 0.990 233 E HN 0.758 nan 8.360 nan 0.000 0.426 234 G N 3.005 111.805 108.800 0.001 0.000 2.258 234 G HA2 -0.370 3.595 3.960 0.008 0.000 0.233 234 G HA3 -0.370 3.595 3.960 0.008 0.000 0.233 234 G C 1.026 175.923 174.900 -0.003 0.000 1.006 234 G CA 0.765 45.865 45.100 -0.001 0.000 0.620 234 G HN 0.717 nan 8.290 nan 0.000 0.511 235 T N -2.318 112.233 114.554 -0.005 0.000 3.035 235 T HA 0.526 4.881 4.350 0.008 0.000 0.259 235 T C 1.082 175.775 174.700 -0.012 0.000 1.078 235 T CA 2.069 64.164 62.100 -0.008 0.000 1.132 235 T CB 0.228 69.091 68.868 -0.007 0.000 0.900 235 T HN 1.501 nan 8.240 nan 0.000 0.480 236 S N -0.656 115.036 115.700 -0.014 0.000 2.727 236 S HA 0.498 4.973 4.470 0.008 0.000 0.278 236 S C -0.962 173.625 174.600 -0.022 0.000 1.186 236 S CA -0.325 57.863 58.200 -0.020 0.000 0.836 236 S CB 1.232 64.417 63.200 -0.025 0.000 1.186 236 S HN 0.388 nan 8.310 nan 0.000 0.499 237 T N 2.848 117.384 114.554 -0.031 0.000 2.780 237 T HA 0.592 4.947 4.350 0.008 0.000 0.294 237 T C -2.705 171.967 174.700 -0.046 0.000 0.949 237 T CA -1.415 60.664 62.100 -0.035 0.000 1.074 237 T CB 0.390 69.235 68.868 -0.038 0.000 0.910 237 T HN 0.321 nan 8.240 nan 0.000 0.501 238 P HA 0.128 nan 4.420 nan 0.000 0.265 238 P C -0.116 177.138 177.300 -0.078 0.000 1.193 238 P CA -0.132 62.946 63.100 -0.036 0.000 0.765 238 P CB 0.135 31.833 31.700 -0.004 0.000 0.823 239 T N 3.952 118.430 114.554 -0.126 0.000 2.946 239 T HA 0.024 4.379 4.350 0.008 0.000 0.312 239 T C 1.164 175.677 174.700 -0.311 0.000 1.066 239 T CA 0.215 62.145 62.100 -0.283 0.000 1.138 239 T CB 0.343 68.971 68.868 -0.400 0.000 1.014 239 T HN 0.408 nan 8.240 nan 0.000 0.544 240 K N 0.705 120.867 120.400 -0.397 0.000 2.665 240 K HA 0.114 4.439 4.320 0.008 0.000 0.197 240 K C 0.152 176.561 176.600 -0.318 0.000 1.463 240 K CA -0.095 56.047 56.287 -0.241 0.000 1.107 240 K CB 0.236 32.684 32.500 -0.086 0.000 1.584 240 K HN 0.465 nan 8.250 nan 0.000 0.558 241 D N 1.281 121.456 120.400 -0.376 0.000 2.402 241 D HA 0.111 4.756 4.640 0.008 0.000 0.235 241 D C 0.239 176.230 176.300 -0.516 0.000 1.226 241 D CA -0.103 53.721 54.000 -0.293 0.000 0.918 241 D CB 0.069 40.737 40.800 -0.219 0.000 1.043 241 D HN -0.099 nan 8.370 nan 0.000 0.506 242 F N 2.152 121.896 119.950 -0.342 0.000 2.416 242 F HA 0.049 4.580 4.527 0.007 0.000 0.296 242 F C 2.465 177.779 175.800 -0.809 0.000 1.099 242 F CA 0.405 58.050 58.000 -0.593 0.000 1.427 242 F CB 0.094 38.817 39.000 -0.462 0.000 1.079 242 F HN 0.288 nan 8.300 nan 0.000 0.536 243 K N 0.624 120.598 120.400 -0.710 0.000 2.097 243 K HA -0.148 4.177 4.320 0.008 0.000 0.206 243 K C 2.230 178.705 176.600 -0.210 0.000 1.049 243 K CA 1.179 57.170 56.287 -0.493 0.000 0.933 243 K CB -0.202 32.233 32.500 -0.107 0.000 0.717 243 K HN 0.201 nan 8.250 nan 0.000 0.442 244 A N 1.384 124.066 122.820 -0.230 0.000 1.855 244 A HA -0.157 4.168 4.320 0.008 0.000 0.215 244 A C 2.065 179.502 177.584 -0.245 0.000 1.191 244 A CA 1.301 53.225 52.037 -0.188 0.000 0.613 244 A CB -0.726 18.163 19.000 -0.185 0.000 0.829 244 A HN 0.365 nan 8.150 nan 0.000 0.442 245 L N -1.447 119.540 121.223 -0.393 0.000 2.013 245 L HA -0.182 4.163 4.340 0.008 0.000 0.212 245 L C 2.180 178.774 176.870 -0.459 0.000 1.073 245 L CA 2.129 56.671 54.840 -0.497 0.000 0.753 245 L CB -0.553 41.063 42.059 -0.737 0.000 0.890 245 L HN 0.377 nan 8.230 nan 0.000 0.432 246 F N -1.210 118.582 119.950 -0.263 0.000 2.367 246 F HA -0.014 4.518 4.527 0.008 0.000 0.298 246 F C 2.502 178.196 175.800 -0.177 0.000 1.094 246 F CA 0.944 58.792 58.000 -0.253 0.000 1.409 246 F CB -0.969 37.937 39.000 -0.158 0.000 1.064 246 F HN -0.019 nan 8.300 nan 0.000 0.528 247 S N -0.479 115.229 115.700 0.013 0.000 2.603 247 S HA -0.125 4.350 4.470 0.008 0.000 0.229 247 S C 1.777 176.356 174.600 -0.036 0.000 0.972 247 S CA 0.460 58.658 58.200 -0.003 0.000 0.935 247 S CB -0.369 62.824 63.200 -0.012 0.000 0.769 247 S HN 0.494 nan 8.310 nan 0.000 0.536 248 Q N 0.412 120.164 119.800 -0.079 0.000 2.331 248 Q HA 0.077 4.422 4.340 0.008 0.000 0.203 248 Q C 0.057 176.028 176.000 -0.048 0.000 0.944 248 Q CA 0.479 56.234 55.803 -0.079 0.000 0.892 248 Q CB 0.207 28.870 28.738 -0.126 0.000 0.983 248 Q HN 0.318 nan 8.270 nan 0.000 0.482 249 V N 0.605 120.493 119.914 -0.044 0.000 2.465 249 V HA 0.103 4.228 4.120 0.008 0.000 0.279 249 V C 0.647 176.765 176.094 0.040 0.000 1.045 249 V CA 0.187 62.492 62.300 0.008 0.000 0.938 249 V CB 1.578 33.409 31.823 0.014 0.000 0.986 249 V HN 0.138 nan 8.190 nan 0.000 0.467 250 T N 1.015 115.604 114.554 0.057 0.000 2.954 250 T HA 0.066 4.421 4.350 0.008 0.000 0.252 250 T C 0.844 175.593 174.700 0.082 0.000 0.983 250 T CA 0.032 62.165 62.100 0.056 0.000 0.941 250 T CB 0.391 69.284 68.868 0.041 0.000 1.141 250 T HN 0.549 nan 8.240 nan 0.000 0.500 251 S N 2.236 117.998 115.700 0.104 0.000 2.537 251 S HA 0.197 4.672 4.470 0.008 0.000 0.286 251 S C 1.026 175.732 174.600 0.176 0.000 1.299 251 S CA -0.272 58.005 58.200 0.129 0.000 1.067 251 S CB 0.835 64.106 63.200 0.117 0.000 0.864 251 S HN 0.110 nan 8.310 nan 0.000 0.494 252 R N 0.926 121.555 120.500 0.215 0.000 2.300 252 R HA 0.478 4.823 4.340 0.008 0.000 0.199 252 R C -0.256 176.341 176.300 0.496 0.000 0.920 252 R CA 0.191 56.489 56.100 0.330 0.000 1.046 252 R CB -0.328 30.144 30.300 0.286 0.000 0.984 252 R HN 0.642 nan 8.270 nan 0.000 0.493 253 F N 0.000 120.053 119.950 0.172 0.000 2.286 253 F HA 0.000 4.532 4.527 0.009 0.000 0.279 253 F CA 0.000 58.071 58.000 0.118 0.000 1.383 253 F CB 0.000 39.035 39.000 0.059 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574