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 3lar_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDAEGLALLL PPVTLAALVD SWLREDCPGL NYAALVSGAG PSQAALWAKS DATA SEQUENCE PGVLAGQPFF DAIFTQLNCQ VSWFLPEGSK LVPVARVAEV RGPAHCLLLG DATA SEQUENCE ERVALNTLAR CSGIASAAAA AVEAARGAGW TGHVAGTRKT TPGFRLVEKY DATA SEQUENCE GLLVGGAASX XXXXXGLVMV KDNHVVAAGG VEKAVRAARQ AADFALKVEV DATA SEQUENCE ECSSLQEAVQ AAEAGADLVL LDNFKPEELH PTATVLKAQF PSVAVEASGG DATA SEQUENCE ITLDNLPQFC GPHIDVISMG MLTQAAPALD FSLKLFAKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 D N 1.516 121.887 120.400 -0.048 0.000 2.373 2 D HA 0.686 5.286 4.640 -0.068 0.000 0.227 2 D C 0.910 177.178 176.300 -0.054 0.000 1.091 2 D CA 0.703 54.677 54.000 -0.043 0.000 0.840 2 D CB 1.380 42.160 40.800 -0.032 0.000 1.060 2 D HN 0.677 nan 8.370 nan 0.000 0.502 3 A N 4.217 127.003 122.820 -0.056 0.000 1.893 3 A HA -0.338 3.942 4.320 -0.068 0.000 0.222 3 A C 1.803 179.347 177.584 -0.067 0.000 1.309 3 A CA 2.093 54.091 52.037 -0.066 0.000 0.681 3 A CB -0.680 18.288 19.000 -0.052 0.000 0.842 3 A HN 0.674 nan 8.150 nan 0.000 0.468 4 E N -0.926 119.243 120.200 -0.051 0.000 2.158 4 E HA 0.115 4.424 4.350 -0.068 0.000 0.191 4 E C 2.111 178.692 176.600 -0.033 0.000 0.982 4 E CA 0.805 57.177 56.400 -0.047 0.000 0.823 4 E CB -0.573 29.102 29.700 -0.041 0.000 0.766 4 E HN 0.590 nan 8.360 nan 0.000 0.468 5 G N 1.104 109.887 108.800 -0.029 0.000 2.432 5 G HA2 -0.220 3.699 3.960 -0.068 0.000 0.219 5 G HA3 -0.220 3.699 3.960 -0.068 0.000 0.219 5 G C 1.272 176.168 174.900 -0.006 0.000 1.135 5 G CA 0.472 45.560 45.100 -0.019 0.000 0.767 5 G HN 0.104 nan 8.290 nan 0.000 0.550 6 L N 1.629 122.847 121.223 -0.010 0.000 2.021 6 L HA -0.200 4.099 4.340 -0.068 0.000 0.215 6 L C 3.319 180.272 176.870 0.139 0.000 1.074 6 L CA 1.809 56.665 54.840 0.028 0.000 0.760 6 L CB -1.678 40.332 42.059 -0.081 0.000 0.889 6 L HN 0.350 nan 8.230 nan 0.000 0.433 7 A N -0.208 122.691 122.820 0.133 0.000 1.985 7 A HA -0.254 4.025 4.320 -0.068 0.000 0.223 7 A C 2.304 179.880 177.584 -0.012 0.000 1.189 7 A CA 1.992 54.064 52.037 0.058 0.000 0.658 7 A CB -0.992 17.994 19.000 -0.024 0.000 0.820 7 A HN 0.486 nan 8.150 nan 0.000 0.464 8 L N -0.740 120.481 121.223 -0.002 0.000 2.642 8 L HA -0.080 4.219 4.340 -0.068 0.000 0.236 8 L C 1.844 178.707 176.870 -0.013 0.000 1.169 8 L CA 0.242 55.070 54.840 -0.019 0.000 0.851 8 L CB -0.351 41.700 42.059 -0.014 0.000 0.968 8 L HN 0.407 nan 8.230 nan 0.000 0.453 9 L N -0.659 120.574 121.223 0.018 0.000 2.446 9 L HA 0.036 4.336 4.340 -0.068 0.000 0.219 9 L C 0.660 177.528 176.870 -0.003 0.000 1.116 9 L CA 0.067 54.925 54.840 0.030 0.000 0.844 9 L CB 0.011 42.127 42.059 0.094 0.000 0.970 9 L HN 0.189 nan 8.230 nan 0.000 0.457 10 L N 3.007 124.188 121.223 -0.071 0.000 2.283 10 L HA 0.238 4.537 4.340 -0.068 0.000 0.287 10 L C -1.860 174.944 176.870 -0.110 0.000 1.073 10 L CA -1.814 52.946 54.840 -0.133 0.000 0.822 10 L CB 0.166 42.031 42.059 -0.324 0.000 1.186 10 L HN -0.130 nan 8.230 nan 0.000 0.436 11 P HA 0.055 nan 4.420 nan 0.000 0.262 11 P C -2.071 175.177 177.300 -0.087 0.000 1.199 11 P CA -1.115 61.945 63.100 -0.065 0.000 0.763 11 P CB 0.590 32.262 31.700 -0.045 0.000 0.790 12 P HA -0.203 nan 4.420 nan 0.000 0.214 12 P C 1.475 178.724 177.300 -0.086 0.000 1.169 12 P CA 1.256 64.303 63.100 -0.089 0.000 0.908 12 P CB -0.163 31.495 31.700 -0.069 0.000 0.791 13 V N 0.065 119.938 119.914 -0.069 0.000 2.343 13 V HA -0.201 3.878 4.120 -0.068 0.000 0.247 13 V C 2.747 178.794 176.094 -0.079 0.000 1.051 13 V CA 2.602 64.863 62.300 -0.066 0.000 1.036 13 V CB -1.965 29.828 31.823 -0.050 0.000 0.654 13 V HN 0.208 nan 8.190 nan 0.000 0.451 14 T N 0.427 114.935 114.554 -0.077 0.000 2.821 14 T HA -0.085 4.224 4.350 -0.068 0.000 0.267 14 T C 1.903 176.531 174.700 -0.121 0.000 1.046 14 T CA 1.288 63.338 62.100 -0.084 0.000 1.139 14 T CB -0.223 68.608 68.868 -0.062 0.000 0.871 14 T HN 0.272 nan 8.240 nan 0.000 0.454 15 L N 1.172 122.316 121.223 -0.132 0.000 2.109 15 L HA 0.072 4.371 4.340 -0.068 0.000 0.207 15 L C 2.546 179.301 176.870 -0.192 0.000 1.086 15 L CA 1.927 56.664 54.840 -0.171 0.000 0.760 15 L CB -1.364 40.565 42.059 -0.216 0.000 0.910 15 L HN 0.240 nan 8.230 nan 0.000 0.437 16 A N 0.329 123.059 122.820 -0.150 0.000 1.855 16 A HA -0.106 4.173 4.320 -0.068 0.000 0.215 16 A C 2.501 179.989 177.584 -0.160 0.000 1.191 16 A CA 1.832 53.788 52.037 -0.135 0.000 0.613 16 A CB -0.949 17.993 19.000 -0.096 0.000 0.829 16 A HN 0.545 nan 8.150 nan 0.000 0.442 17 A N -0.729 122.003 122.820 -0.146 0.000 1.940 17 A HA -0.062 4.218 4.320 -0.068 0.000 0.219 17 A C 2.141 179.591 177.584 -0.223 0.000 1.176 17 A CA 1.803 53.752 52.037 -0.145 0.000 0.631 17 A CB -0.575 18.361 19.000 -0.107 0.000 0.814 17 A HN 0.633 nan 8.150 nan 0.000 0.446 18 L N -0.381 120.652 121.223 -0.317 0.000 2.027 18 L HA -0.072 4.228 4.340 -0.068 0.000 0.206 18 L C 2.418 178.733 176.870 -0.925 0.000 1.074 18 L CA 1.780 56.287 54.840 -0.556 0.000 0.745 18 L CB -0.479 41.239 42.059 -0.567 0.000 0.898 18 L HN 0.142 nan 8.230 nan 0.000 0.433 19 V N -0.275 119.197 119.914 -0.736 0.000 2.343 19 V HA -0.310 3.770 4.120 -0.068 0.000 0.247 19 V C 2.258 178.231 176.094 -0.202 0.000 1.051 19 V CA 2.008 64.007 62.300 -0.502 0.000 1.036 19 V CB -0.674 31.022 31.823 -0.213 0.000 0.654 19 V HN 0.516 nan 8.190 nan 0.000 0.451 20 D N -0.008 120.281 120.400 -0.184 0.000 2.123 20 D HA -0.192 4.407 4.640 -0.068 0.000 0.196 20 D C 2.363 178.630 176.300 -0.056 0.000 0.992 20 D CA 1.703 55.646 54.000 -0.095 0.000 0.833 20 D CB -0.095 40.650 40.800 -0.092 0.000 0.954 20 D HN 0.510 nan 8.370 nan 0.000 0.455 21 S N -0.927 114.717 115.700 -0.093 0.000 2.383 21 S HA -0.144 4.285 4.470 -0.068 0.000 0.227 21 S C 1.948 176.623 174.600 0.125 0.000 1.026 21 S CA 0.611 58.804 58.200 -0.011 0.000 0.981 21 S CB -0.642 62.536 63.200 -0.035 0.000 0.818 21 S HN 0.364 nan 8.310 nan 0.000 0.472 22 W N 1.818 123.108 121.300 -0.016 0.000 2.333 22 W HA 0.086 4.704 4.660 -0.070 0.000 0.316 22 W C 2.331 178.817 176.519 -0.055 0.000 1.215 22 W CA 0.323 57.650 57.345 -0.031 0.000 1.278 22 W CB -1.370 28.078 29.460 -0.019 0.000 1.154 22 W HN 0.334 nan 8.180 nan 0.000 0.486 23 L N -0.255 121.082 121.223 0.190 0.000 2.131 23 L HA -0.173 4.127 4.340 -0.068 0.000 0.210 23 L C 2.628 179.516 176.870 0.029 0.000 1.092 23 L CA 1.234 56.110 54.840 0.059 0.000 0.759 23 L CB -0.790 41.273 42.059 0.007 0.000 0.903 23 L HN -0.051 nan 8.230 nan 0.000 0.435 24 R N -0.163 120.358 120.500 0.036 0.000 2.115 24 R HA -0.140 4.160 4.340 -0.068 0.000 0.226 24 R C 2.085 178.396 176.300 0.017 0.000 1.100 24 R CA 0.903 57.012 56.100 0.015 0.000 0.980 24 R CB -0.159 30.147 30.300 0.011 0.000 0.875 24 R HN 0.347 nan 8.270 nan 0.000 0.445 25 E N 0.873 121.097 120.200 0.040 0.000 2.482 25 E HA -0.164 4.145 4.350 -0.068 0.000 0.196 25 E C 0.276 176.876 176.600 0.001 0.000 1.047 25 E CA 0.932 57.347 56.400 0.026 0.000 0.869 25 E CB 0.192 29.923 29.700 0.051 0.000 0.836 25 E HN 0.200 nan 8.360 nan 0.000 0.520 26 D N -1.179 119.219 120.400 -0.004 0.000 2.407 26 D HA 0.025 4.625 4.640 -0.068 0.000 0.208 26 D C -0.531 175.751 176.300 -0.030 0.000 1.083 26 D CA 0.088 54.072 54.000 -0.027 0.000 0.844 26 D CB 0.501 41.278 40.800 -0.039 0.000 0.967 26 D HN 0.062 nan 8.370 nan 0.000 0.506 27 C N 1.308 120.591 119.300 -0.027 0.000 2.890 27 C HA 0.315 4.734 4.460 -0.068 0.000 0.264 27 C C -1.689 173.278 174.990 -0.038 0.000 0.934 27 C CA -0.861 58.134 59.018 -0.039 0.000 1.016 27 C CB -0.059 27.654 27.740 -0.046 0.000 1.704 27 C HN 0.163 nan 8.230 nan 0.000 0.671 28 P HA 0.148 nan 4.420 nan 0.000 0.221 28 P C 0.839 178.116 177.300 -0.037 0.000 1.150 28 P CA 1.227 64.311 63.100 -0.026 0.000 0.800 28 P CB 0.353 32.044 31.700 -0.016 0.000 0.787 29 G N -0.160 108.607 108.800 -0.055 0.000 2.795 29 G HA2 0.517 4.436 3.960 -0.068 0.000 0.267 29 G HA3 0.517 4.436 3.960 -0.068 0.000 0.267 29 G C -0.606 174.206 174.900 -0.147 0.000 1.362 29 G CA -0.906 44.148 45.100 -0.077 0.000 1.048 29 G HN 0.045 nan 8.290 nan 0.000 0.547 30 L N 0.570 121.661 121.223 -0.221 0.000 2.525 30 L HA 0.020 4.320 4.340 -0.068 0.000 0.278 30 L C 0.211 176.726 176.870 -0.592 0.000 1.218 30 L CA -0.213 54.400 54.840 -0.379 0.000 0.878 30 L CB 0.294 42.087 42.059 -0.443 0.000 1.127 30 L HN 0.433 nan 8.230 nan 0.000 0.492 31 N N 1.820 120.281 118.700 -0.397 0.000 2.500 31 N HA 0.147 4.847 4.740 -0.068 0.000 0.236 31 N C 0.309 175.656 175.510 -0.272 0.000 1.022 31 N CA -0.062 52.817 53.050 -0.285 0.000 0.935 31 N CB 0.424 38.854 38.487 -0.094 0.000 1.147 31 N HN 0.346 nan 8.380 nan 0.000 0.512 32 Y N 2.121 122.430 120.300 0.015 0.000 2.243 32 Y HA 0.028 4.537 4.550 -0.068 0.000 0.293 32 Y C 2.265 178.172 175.900 0.012 0.000 1.124 32 Y CA 0.660 58.765 58.100 0.009 0.000 1.159 32 Y CB -0.038 38.426 38.460 0.006 0.000 1.008 32 Y HN 0.662 nan 8.280 nan 0.000 0.527 33 A N 0.852 123.758 122.820 0.143 0.000 1.997 33 A HA -0.289 3.990 4.320 -0.068 0.000 0.221 33 A C 2.398 180.029 177.584 0.077 0.000 1.172 33 A CA 1.857 53.952 52.037 0.096 0.000 0.645 33 A CB -1.213 17.830 19.000 0.072 0.000 0.813 33 A HN 0.476 nan 8.150 nan 0.000 0.454 34 A N -0.230 122.632 122.820 0.070 0.000 1.958 34 A HA -0.169 4.111 4.320 -0.068 0.000 0.221 34 A C 2.145 179.738 177.584 0.015 0.000 1.178 34 A CA 1.704 53.775 52.037 0.056 0.000 0.642 34 A CB -0.625 18.391 19.000 0.026 0.000 0.816 34 A HN 0.535 nan 8.150 nan 0.000 0.453 35 L N -0.762 120.481 121.223 0.033 0.000 2.083 35 L HA -0.168 4.132 4.340 -0.068 0.000 0.209 35 L C 2.469 179.352 176.870 0.023 0.000 1.083 35 L CA 1.127 55.981 54.840 0.024 0.000 0.752 35 L CB -0.506 41.584 42.059 0.052 0.000 0.899 35 L HN 0.269 nan 8.230 nan 0.000 0.433 36 V N -0.536 119.401 119.914 0.038 0.000 2.626 36 V HA -0.213 3.866 4.120 -0.068 0.000 0.252 36 V C 2.468 178.579 176.094 0.028 0.000 1.067 36 V CA 1.965 64.285 62.300 0.032 0.000 1.081 36 V CB -0.179 31.668 31.823 0.040 0.000 0.686 36 V HN 0.641 nan 8.190 nan 0.000 0.468 37 S N -1.469 114.251 115.700 0.033 0.000 2.527 37 S HA 0.436 4.866 4.470 -0.068 0.000 0.227 37 S C 1.207 175.822 174.600 0.025 0.000 1.059 37 S CA 0.696 58.917 58.200 0.035 0.000 0.919 37 S CB 0.749 63.983 63.200 0.057 0.000 0.805 37 S HN 1.168 nan 8.310 nan 0.000 0.500 38 G N 1.127 109.928 108.800 0.001 0.000 2.725 38 G HA2 0.200 4.120 3.960 -0.068 0.000 0.220 38 G HA3 0.200 4.120 3.960 -0.068 0.000 0.220 38 G C 0.270 175.157 174.900 -0.022 0.000 1.357 38 G CA -0.286 44.793 45.100 -0.035 0.000 0.866 38 G HN 1.452 nan 8.290 nan 0.000 0.548 39 A N -0.159 122.644 122.820 -0.028 0.000 2.589 39 A HA 0.743 5.022 4.320 -0.068 0.000 0.283 39 A C 1.248 178.877 177.584 0.074 0.000 1.187 39 A CA 1.334 53.416 52.037 0.075 0.000 0.957 39 A CB -0.130 18.853 19.000 -0.028 0.000 1.175 39 A HN 2.337 nan 8.150 nan 0.000 0.532 40 G N 1.098 109.922 108.800 0.040 0.000 2.441 40 G HA2 0.434 4.354 3.960 -0.068 0.000 0.243 40 G HA3 0.434 4.354 3.960 -0.068 0.000 0.243 40 G C -2.708 172.206 174.900 0.023 0.000 1.281 40 G CA -0.807 44.308 45.100 0.026 0.000 0.854 40 G HN 0.154 nan 8.290 nan 0.000 0.560 41 P HA 0.119 nan 4.420 nan 0.000 0.266 41 P C -0.153 177.134 177.300 -0.023 0.000 1.193 41 P CA 0.401 63.501 63.100 -0.001 0.000 0.770 41 P CB 0.839 32.541 31.700 0.003 0.000 0.836 42 S N 1.097 116.763 115.700 -0.057 0.000 2.656 42 S HA 0.643 5.073 4.470 -0.068 0.000 0.273 42 S C -1.446 173.043 174.600 -0.185 0.000 1.168 42 S CA -0.843 57.287 58.200 -0.116 0.000 0.817 42 S CB 1.703 64.831 63.200 -0.121 0.000 1.146 42 S HN 0.321 nan 8.310 nan 0.000 0.475 43 Q N -0.011 119.574 119.800 -0.359 0.000 2.340 43 Q HA 0.870 5.169 4.340 -0.068 0.000 0.276 43 Q C -1.228 174.225 176.000 -0.913 0.000 1.048 43 Q CA -0.697 54.817 55.803 -0.482 0.000 0.832 43 Q CB 1.949 30.519 28.738 -0.280 0.000 1.373 43 Q HN 0.899 nan 8.270 nan 0.000 0.409 44 A N 0.706 123.180 122.820 -0.577 0.000 2.498 44 A HA 0.968 5.248 4.320 -0.068 0.000 0.298 44 A C -1.359 176.172 177.584 -0.089 0.000 1.075 44 A CA -0.490 51.298 52.037 -0.416 0.000 0.714 44 A CB 1.627 20.482 19.000 -0.242 0.000 1.299 44 A HN 0.841 nan 8.150 nan 0.000 0.407 45 A N 0.893 123.776 122.820 0.105 0.000 2.304 45 A HA 0.645 4.924 4.320 -0.068 0.000 0.323 45 A C -0.726 176.715 177.584 -0.238 0.000 1.195 45 A CA -0.461 51.550 52.037 -0.044 0.000 0.826 45 A CB 0.621 19.591 19.000 -0.051 0.000 1.184 45 A HN 1.509 nan 8.150 nan 0.000 0.496 46 L N 2.339 123.358 121.223 -0.339 0.000 2.290 46 L HA 0.628 4.927 4.340 -0.068 0.000 0.284 46 L C -1.205 175.507 176.870 -0.263 0.000 1.078 46 L CA -0.164 54.568 54.840 -0.180 0.000 0.815 46 L CB 0.066 41.976 42.059 -0.248 0.000 1.162 46 L HN 0.668 nan 8.230 nan 0.000 0.435 47 W N 4.502 125.940 121.300 0.229 0.000 2.587 47 W HA 0.734 5.353 4.660 -0.068 0.000 0.324 47 W C -0.356 176.308 176.519 0.242 0.000 1.040 47 W CA -0.874 56.596 57.345 0.209 0.000 1.222 47 W CB 1.835 31.381 29.460 0.144 0.000 1.381 47 W HN 0.713 nan 8.180 nan 0.000 0.483 48 A N 3.136 126.196 122.820 0.400 0.000 2.249 48 A HA 0.474 4.754 4.320 -0.068 0.000 0.314 48 A C 0.250 177.846 177.584 0.020 0.000 1.290 48 A CA -0.613 51.452 52.037 0.047 0.000 0.893 48 A CB 0.577 19.632 19.000 0.092 0.000 1.165 48 A HN 0.845 nan 8.150 nan 0.000 0.530 49 K N 1.111 121.447 120.400 -0.108 0.000 2.374 49 K HA 0.235 4.515 4.320 -0.068 0.000 0.202 49 K C 0.189 176.733 176.600 -0.095 0.000 1.040 49 K CA 0.238 56.493 56.287 -0.052 0.000 1.085 49 K CB 0.802 33.289 32.500 -0.022 0.000 0.873 49 K HN 0.494 nan 8.250 nan 0.000 0.539 50 S N 1.429 117.020 115.700 -0.181 0.000 2.566 50 S HA 0.486 4.916 4.470 -0.068 0.000 0.298 50 S C -2.693 171.842 174.600 -0.108 0.000 1.083 50 S CA -1.595 56.524 58.200 -0.134 0.000 0.978 50 S CB 1.576 64.682 63.200 -0.157 0.000 1.073 50 S HN -0.039 nan 8.310 nan 0.000 0.491 51 P HA 0.696 nan 4.420 nan 0.000 0.285 51 P C -0.068 177.227 177.300 -0.009 0.000 1.269 51 P CA -0.118 62.969 63.100 -0.021 0.000 0.844 51 P CB 1.566 33.263 31.700 -0.006 0.000 1.094 52 G N -0.175 108.633 108.800 0.013 0.000 2.373 52 G HA2 0.217 4.136 3.960 -0.068 0.000 0.250 52 G HA3 0.217 4.136 3.960 -0.068 0.000 0.250 52 G C -1.690 173.239 174.900 0.048 0.000 1.304 52 G CA -0.482 44.636 45.100 0.030 0.000 0.948 52 G HN 0.416 nan 8.290 nan 0.000 0.474 53 V N 0.634 120.585 119.914 0.062 0.000 2.547 53 V HA 0.644 4.723 4.120 -0.068 0.000 0.299 53 V C 0.030 176.188 176.094 0.106 0.000 1.040 53 V CA -0.653 61.684 62.300 0.062 0.000 0.913 53 V CB 1.603 33.446 31.823 0.033 0.000 0.992 53 V HN 0.905 nan 8.190 nan 0.000 0.449 54 L N 4.671 125.952 121.223 0.096 0.000 2.356 54 L HA 0.692 4.992 4.340 -0.068 0.000 0.282 54 L C 0.333 177.228 176.870 0.041 0.000 1.132 54 L CA 0.257 55.167 54.840 0.118 0.000 0.923 54 L CB -0.256 41.852 42.059 0.081 0.000 1.278 54 L HN 0.801 nan 8.230 nan 0.000 0.436 55 A N 3.083 125.955 122.820 0.086 0.000 2.342 55 A HA 0.799 5.078 4.320 -0.068 0.000 0.323 55 A C 0.787 178.463 177.584 0.154 0.000 1.125 55 A CA 0.232 52.325 52.037 0.095 0.000 0.785 55 A CB 1.288 20.344 19.000 0.092 0.000 1.221 55 A HN 1.228 nan 8.150 nan 0.000 0.463 56 G N 0.579 109.519 108.800 0.234 0.000 2.551 56 G HA2 -0.188 3.731 3.960 -0.068 0.000 0.186 56 G HA3 -0.188 3.731 3.960 -0.068 0.000 0.186 56 G C 0.872 175.860 174.900 0.147 0.000 1.002 56 G CA 0.438 45.707 45.100 0.283 0.000 0.723 56 G HN 0.629 nan 8.290 nan 0.000 0.481 57 Q N 0.675 120.350 119.800 -0.209 0.000 2.142 57 Q HA -0.200 4.099 4.340 -0.068 0.000 0.213 57 Q C -0.361 175.591 176.000 -0.080 0.000 1.004 57 Q CA 2.616 58.125 55.803 -0.490 0.000 0.883 57 Q CB -0.764 27.319 28.738 -1.092 0.000 0.939 57 Q HN 0.494 nan 8.270 nan 0.000 0.413 58 P HA -0.190 nan 4.420 nan 0.000 0.215 58 P C 0.838 177.981 177.300 -0.263 0.000 1.157 58 P CA 1.411 64.317 63.100 -0.324 0.000 0.874 58 P CB -0.181 31.102 31.700 -0.694 0.000 0.790 59 F N -2.434 117.526 119.950 0.016 0.000 2.102 59 F HA -0.113 4.374 4.527 -0.068 0.000 0.298 59 F C 2.319 178.272 175.800 0.256 0.000 1.105 59 F CA 1.043 59.122 58.000 0.133 0.000 1.239 59 F CB -1.320 37.805 39.000 0.208 0.000 0.991 59 F HN -0.175 nan 8.300 nan 0.000 0.474 60 F N 1.490 121.647 119.950 0.345 0.000 2.063 60 F HA -0.310 4.176 4.527 -0.068 0.000 0.298 60 F C 2.319 178.326 175.800 0.345 0.000 1.109 60 F CA 1.992 60.206 58.000 0.357 0.000 1.212 60 F CB -0.434 38.871 39.000 0.509 0.000 0.973 60 F HN -0.053 nan 8.300 nan 0.000 0.480 61 D N 0.372 121.146 120.400 0.623 0.000 2.104 61 D HA -0.222 4.377 4.640 -0.068 0.000 0.194 61 D C 2.385 178.817 176.300 0.221 0.000 0.994 61 D CA 1.512 55.769 54.000 0.430 0.000 0.830 61 D CB -0.824 40.176 40.800 0.333 0.000 0.959 61 D HN 0.406 nan 8.370 nan 0.000 0.452 62 A N 1.378 124.275 122.820 0.129 0.000 1.884 62 A HA -0.225 4.054 4.320 -0.068 0.000 0.219 62 A C 2.437 180.036 177.584 0.025 0.000 1.197 62 A CA 1.473 53.534 52.037 0.039 0.000 0.637 62 A CB -1.001 17.991 19.000 -0.014 0.000 0.827 62 A HN 0.211 nan 8.150 nan 0.000 0.450 63 I N -2.029 118.551 120.570 0.016 0.000 2.151 63 I HA -0.286 3.843 4.170 -0.068 0.000 0.243 63 I C 2.248 178.211 176.117 -0.257 0.000 1.080 63 I CA 1.718 62.933 61.300 -0.141 0.000 1.339 63 I CB -0.402 37.434 38.000 -0.273 0.000 1.039 63 I HN 0.344 nan 8.210 nan 0.000 0.409 64 F N 0.197 120.099 119.950 -0.080 0.000 2.661 64 F HA -0.112 4.375 4.527 -0.067 0.000 0.298 64 F C 2.484 178.254 175.800 -0.049 0.000 1.137 64 F CA 0.806 58.751 58.000 -0.093 0.000 1.454 64 F CB -0.340 38.590 39.000 -0.118 0.000 1.103 64 F HN -0.009 nan 8.300 nan 0.000 0.577 65 T N -0.710 113.918 114.554 0.123 0.000 2.809 65 T HA -0.161 4.148 4.350 -0.068 0.000 0.260 65 T C 1.869 176.586 174.700 0.028 0.000 1.039 65 T CA 1.075 63.219 62.100 0.072 0.000 1.141 65 T CB -0.204 68.695 68.868 0.053 0.000 0.869 65 T HN 0.273 nan 8.240 nan 0.000 0.437 66 Q N 0.525 120.323 119.800 -0.003 0.000 2.291 66 Q HA 0.051 4.350 4.340 -0.068 0.000 0.206 66 Q C 1.897 177.881 176.000 -0.026 0.000 0.976 66 Q CA 0.848 56.637 55.803 -0.023 0.000 0.875 66 Q CB -0.306 28.407 28.738 -0.042 0.000 0.927 66 Q HN 0.463 nan 8.270 nan 0.000 0.450 67 L N 0.443 121.652 121.223 -0.024 0.000 2.591 67 L HA 0.035 4.334 4.340 -0.068 0.000 0.228 67 L C -0.139 176.729 176.870 -0.005 0.000 1.133 67 L CA -0.119 54.703 54.840 -0.030 0.000 0.880 67 L CB -0.012 42.023 42.059 -0.040 0.000 1.033 67 L HN 0.275 nan 8.230 nan 0.000 0.450 68 N N -0.982 117.728 118.700 0.017 0.000 2.815 68 N HA -0.154 4.545 4.740 -0.068 0.000 0.248 68 N C -0.464 175.058 175.510 0.020 0.000 1.110 68 N CA 0.638 53.697 53.050 0.014 0.000 0.699 68 N CB -1.839 36.647 38.487 -0.002 0.000 1.040 68 N HN 0.280 nan 8.380 nan 0.000 0.555 69 C N -0.034 119.299 119.300 0.055 0.000 2.668 69 C HA 0.667 5.086 4.460 -0.068 0.000 0.355 69 C C 0.343 175.332 174.990 -0.002 0.000 1.277 69 C CA -0.625 58.401 59.018 0.013 0.000 1.787 69 C CB 1.989 29.738 27.740 0.015 0.000 2.233 69 C HN 0.263 nan 8.230 nan 0.000 0.495 70 Q N 0.300 120.054 119.800 -0.077 0.000 2.356 70 Q HA 0.728 5.027 4.340 -0.068 0.000 0.270 70 Q C -1.276 174.634 176.000 -0.151 0.000 1.058 70 Q CA -0.313 55.449 55.803 -0.067 0.000 0.802 70 Q CB 1.882 30.592 28.738 -0.047 0.000 1.303 70 Q HN 0.499 nan 8.270 nan 0.000 0.444 71 V N 1.326 121.167 119.914 -0.121 0.000 2.495 71 V HA 0.697 4.776 4.120 -0.068 0.000 0.298 71 V C -0.634 175.268 176.094 -0.320 0.000 1.031 71 V CA -0.623 61.507 62.300 -0.285 0.000 0.871 71 V CB 2.119 33.791 31.823 -0.253 0.000 0.988 71 V HN 0.746 nan 8.190 nan 0.000 0.432 72 S N 3.428 118.837 115.700 -0.486 0.000 2.519 72 S HA 0.618 5.047 4.470 -0.068 0.000 0.309 72 S C -1.211 172.943 174.600 -0.743 0.000 1.100 72 S CA -0.559 57.423 58.200 -0.363 0.000 1.059 72 S CB 0.897 64.013 63.200 -0.139 0.000 1.008 72 S HN 0.607 nan 8.310 nan 0.000 0.478 73 W N 2.100 123.182 121.300 -0.363 0.000 2.509 73 W HA 0.561 5.180 4.660 -0.068 0.000 0.351 73 W C 0.190 176.517 176.519 -0.321 0.000 1.107 73 W CA -0.786 56.260 57.345 -0.500 0.000 1.264 73 W CB 0.382 29.682 29.460 -0.267 0.000 1.312 73 W HN 0.622 nan 8.180 nan 0.000 0.608 74 F N 0.138 120.193 119.950 0.174 0.000 2.711 74 F HA 0.366 4.853 4.527 -0.067 0.000 0.296 74 F C 0.355 176.212 175.800 0.094 0.000 1.096 74 F CA -0.527 57.524 58.000 0.085 0.000 1.280 74 F CB -0.497 38.515 39.000 0.020 0.000 1.060 74 F HN -0.102 nan 8.300 nan 0.000 0.608 75 L N 3.040 124.412 121.223 0.249 0.000 2.329 75 L HA 0.454 4.754 4.340 -0.068 0.000 0.279 75 L C -2.339 174.573 176.870 0.069 0.000 1.014 75 L CA -1.906 53.025 54.840 0.152 0.000 0.814 75 L CB 1.923 44.070 42.059 0.147 0.000 1.257 75 L HN -0.267 nan 8.230 nan 0.000 0.424 76 P HA 0.144 nan 4.420 nan 0.000 0.278 76 P C -0.738 176.483 177.300 -0.131 0.000 1.266 76 P CA -0.621 62.435 63.100 -0.073 0.000 0.807 76 P CB 0.965 32.644 31.700 -0.035 0.000 1.094 77 E N -0.077 120.003 120.200 -0.201 0.000 2.481 77 E HA 0.214 4.523 4.350 -0.068 0.000 0.263 77 E C 1.401 177.942 176.600 -0.099 0.000 0.992 77 E CA 1.944 58.237 56.400 -0.179 0.000 0.938 77 E CB -0.779 28.831 29.700 -0.150 0.000 0.933 77 E HN 0.775 nan 8.360 nan 0.000 0.453 78 G N 2.715 111.470 108.800 -0.075 0.000 2.212 78 G HA2 -0.318 3.601 3.960 -0.068 0.000 0.266 78 G HA3 -0.318 3.601 3.960 -0.068 0.000 0.266 78 G C 0.437 175.325 174.900 -0.019 0.000 0.978 78 G CA 0.403 45.473 45.100 -0.050 0.000 0.632 78 G HN 0.620 nan 8.290 nan 0.000 0.537 79 S N 1.154 116.848 115.700 -0.011 0.000 2.566 79 S HA 0.400 4.830 4.470 -0.068 0.000 0.280 79 S C 0.665 175.287 174.600 0.037 0.000 1.343 79 S CA 0.025 58.236 58.200 0.018 0.000 1.036 79 S CB 0.856 64.077 63.200 0.035 0.000 0.866 79 S HN 0.365 nan 8.310 nan 0.000 0.526 80 K N 1.676 122.100 120.400 0.040 0.000 2.174 80 K HA 0.426 4.706 4.320 -0.068 0.000 0.275 80 K C -0.450 176.187 176.600 0.063 0.000 1.015 80 K CA -0.183 56.130 56.287 0.045 0.000 0.933 80 K CB 0.681 33.201 32.500 0.034 0.000 1.025 80 K HN 0.471 nan 8.250 nan 0.000 0.463 81 L N 1.857 123.119 121.223 0.064 0.000 2.325 81 L HA 0.469 4.768 4.340 -0.068 0.000 0.278 81 L C -0.409 176.491 176.870 0.049 0.000 1.023 81 L CA -1.180 53.704 54.840 0.072 0.000 0.811 81 L CB 1.727 43.829 42.059 0.071 0.000 1.249 81 L HN 0.120 nan 8.230 nan 0.000 0.431 82 V N 2.749 122.699 119.914 0.060 0.000 2.380 82 V HA 0.287 4.367 4.120 -0.068 0.000 0.286 82 V C -2.225 173.901 176.094 0.054 0.000 1.015 82 V CA -1.809 60.519 62.300 0.048 0.000 0.834 82 V CB 1.129 32.983 31.823 0.051 0.000 1.009 82 V HN 0.640 nan 8.190 nan 0.000 0.428 83 P HA -0.141 nan 4.420 nan 0.000 0.262 83 P C -0.007 177.327 177.300 0.057 0.000 1.118 83 P CA 0.888 64.002 63.100 0.023 0.000 0.754 83 P CB 0.085 31.787 31.700 0.004 0.000 0.706 84 V N 0.441 120.407 119.914 0.086 0.000 4.959 84 V HA -0.071 4.008 4.120 -0.068 0.000 0.370 84 V C 0.175 176.433 176.094 0.273 0.000 0.656 84 V CA 1.320 63.700 62.300 0.135 0.000 1.480 84 V CB -1.929 29.902 31.823 0.013 0.000 1.789 84 V HN 0.932 nan 8.190 nan 0.000 0.474 85 A N 5.088 128.174 122.820 0.444 0.000 2.427 85 A HA 0.804 5.084 4.320 -0.068 0.000 0.298 85 A C -0.109 177.695 177.584 0.367 0.000 1.036 85 A CA -0.563 51.712 52.037 0.396 0.000 0.701 85 A CB 1.480 20.619 19.000 0.232 0.000 1.250 85 A HN 0.871 nan 8.150 nan 0.000 0.412 86 R N 2.885 123.459 120.500 0.124 0.000 2.325 86 R HA 0.286 4.585 4.340 -0.068 0.000 0.323 86 R C 0.309 176.638 176.300 0.049 0.000 1.177 86 R CA 0.043 55.910 56.100 -0.389 0.000 1.018 86 R CB 0.574 30.632 30.300 -0.404 0.000 1.070 86 R HN 0.697 nan 8.270 nan 0.000 0.495 87 V N 3.219 123.105 119.914 -0.046 0.000 2.951 87 V HA 0.287 4.366 4.120 -0.068 0.000 0.255 87 V C 0.288 176.140 176.094 -0.402 0.000 1.088 87 V CA 1.613 63.913 62.300 0.001 0.000 1.109 87 V CB 0.004 31.910 31.823 0.138 0.000 0.724 87 V HN 0.859 nan 8.190 nan 0.000 0.471 88 A N -0.470 121.921 122.820 -0.714 0.000 2.490 88 A HA 0.650 4.929 4.320 -0.068 0.000 0.292 88 A C -1.079 176.033 177.584 -0.787 0.000 1.047 88 A CA -0.227 51.072 52.037 -1.230 0.000 0.632 88 A CB 0.923 19.085 19.000 -1.395 0.000 1.323 88 A HN 0.339 nan 8.150 nan 0.000 0.448 89 E N 0.120 119.897 120.200 -0.705 0.000 2.293 89 E HA 0.655 4.964 4.350 -0.068 0.000 0.270 89 E C -1.826 174.555 176.600 -0.365 0.000 0.879 89 E CA -0.662 55.558 56.400 -0.300 0.000 0.756 89 E CB 2.186 31.888 29.700 0.003 0.000 1.208 89 E HN 0.653 nan 8.360 nan 0.000 0.428 90 V N 3.929 123.650 119.914 -0.321 0.000 2.444 90 V HA 0.519 4.599 4.120 -0.068 0.000 0.294 90 V C -0.417 175.484 176.094 -0.321 0.000 1.022 90 V CA -0.842 61.207 62.300 -0.419 0.000 0.850 90 V CB 1.297 32.718 31.823 -0.671 0.000 0.992 90 V HN 0.657 nan 8.190 nan 0.000 0.426 91 R N 2.305 122.658 120.500 -0.245 0.000 2.532 91 R HA 0.908 5.207 4.340 -0.068 0.000 0.295 91 R C 0.325 176.538 176.300 -0.146 0.000 0.968 91 R CA 0.093 56.096 56.100 -0.163 0.000 0.916 91 R CB 1.981 32.228 30.300 -0.088 0.000 1.124 91 R HN 1.123 nan 8.270 nan 0.000 0.463 92 G N 1.836 110.570 108.800 -0.109 0.000 2.337 92 G HA2 0.150 4.069 3.960 -0.068 0.000 0.298 92 G HA3 0.150 4.069 3.960 -0.068 0.000 0.298 92 G C -3.114 171.757 174.900 -0.048 0.000 1.335 92 G CA -1.130 43.928 45.100 -0.071 0.000 0.875 92 G HN 0.326 nan 8.290 nan 0.000 0.579 93 P HA 0.366 nan 4.420 nan 0.000 0.268 93 P C 1.080 178.404 177.300 0.040 0.000 1.205 93 P CA 0.691 63.819 63.100 0.047 0.000 0.771 93 P CB 1.172 32.948 31.700 0.126 0.000 0.858 94 A N 3.934 126.800 122.820 0.076 0.000 1.927 94 A HA -0.278 4.001 4.320 -0.068 0.000 0.220 94 A C 1.989 179.629 177.584 0.093 0.000 1.185 94 A CA 2.197 54.268 52.037 0.058 0.000 0.639 94 A CB -1.729 17.304 19.000 0.056 0.000 0.820 94 A HN 0.794 nan 8.150 nan 0.000 0.451 95 H N -1.525 117.546 119.070 0.002 0.000 2.363 95 H HA -0.070 4.446 4.556 -0.068 0.000 0.301 95 H C 2.178 177.517 175.328 0.017 0.000 1.074 95 H CA 1.588 57.641 56.048 0.008 0.000 1.354 95 H CB -1.286 28.478 29.762 0.003 0.000 1.397 95 H HN 0.390 nan 8.280 nan 0.000 0.516 96 C N 0.899 119.786 119.300 -0.687 0.000 2.435 96 C HA 0.016 4.435 4.460 -0.068 0.000 0.279 96 C C 3.139 178.075 174.990 -0.091 0.000 1.321 96 C CA 0.514 59.265 59.018 -0.444 0.000 1.752 96 C CB -1.253 26.241 27.740 -0.411 0.000 1.959 96 C HN 0.522 nan 8.230 nan 0.000 0.500 97 L N -0.110 121.095 121.223 -0.030 0.000 2.109 97 L HA -0.049 4.250 4.340 -0.068 0.000 0.207 97 L C 2.261 179.212 176.870 0.135 0.000 1.086 97 L CA 1.325 56.223 54.840 0.095 0.000 0.760 97 L CB -0.174 41.858 42.059 -0.045 0.000 0.910 97 L HN 0.357 nan 8.230 nan 0.000 0.437 98 L N -1.199 120.056 121.223 0.053 0.000 2.240 98 L HA -0.165 4.134 4.340 -0.068 0.000 0.211 98 L C 2.337 179.223 176.870 0.027 0.000 1.106 98 L CA 0.166 55.038 54.840 0.054 0.000 0.793 98 L CB -0.302 41.784 42.059 0.046 0.000 0.927 98 L HN 0.267 nan 8.230 nan 0.000 0.446 99 L N 0.407 121.628 121.223 -0.004 0.000 2.131 99 L HA -0.081 4.218 4.340 -0.068 0.000 0.210 99 L C 2.143 178.955 176.870 -0.097 0.000 1.092 99 L CA 1.861 56.674 54.840 -0.045 0.000 0.759 99 L CB -0.714 41.301 42.059 -0.073 0.000 0.903 99 L HN 0.137 nan 8.230 nan 0.000 0.435 100 G N -2.177 106.543 108.800 -0.133 0.000 2.939 100 G HA2 -0.085 3.834 3.960 -0.068 0.000 0.210 100 G HA3 -0.085 3.834 3.960 -0.068 0.000 0.210 100 G C 1.321 176.016 174.900 -0.341 0.000 1.160 100 G CA 0.289 45.146 45.100 -0.405 0.000 0.770 100 G HN 0.419 nan 8.290 nan 0.000 0.543 101 E N 0.537 120.717 120.200 -0.034 0.000 2.021 101 E HA -0.257 4.052 4.350 -0.068 0.000 0.200 101 E C 2.525 179.111 176.600 -0.023 0.000 1.015 101 E CA 1.213 57.645 56.400 0.054 0.000 0.824 101 E CB -0.008 29.745 29.700 0.088 0.000 0.762 101 E HN 0.201 nan 8.360 nan 0.000 0.454 102 R N 0.182 120.658 120.500 -0.039 0.000 2.080 102 R HA -0.150 4.150 4.340 -0.068 0.000 0.236 102 R C 2.323 178.561 176.300 -0.104 0.000 1.137 102 R CA 1.788 57.858 56.100 -0.049 0.000 0.943 102 R CB -0.828 29.443 30.300 -0.049 0.000 0.846 102 R HN 0.174 nan 8.270 nan 0.000 0.431 103 V N 0.530 120.352 119.914 -0.153 0.000 2.343 103 V HA -0.205 3.875 4.120 -0.068 0.000 0.247 103 V C 2.375 178.340 176.094 -0.215 0.000 1.051 103 V CA 1.918 64.097 62.300 -0.203 0.000 1.036 103 V CB -1.197 30.528 31.823 -0.163 0.000 0.654 103 V HN 0.485 nan 8.190 nan 0.000 0.451 104 A N 0.161 122.824 122.820 -0.262 0.000 1.855 104 A HA -0.104 4.175 4.320 -0.068 0.000 0.215 104 A C 2.251 179.817 177.584 -0.031 0.000 1.191 104 A CA 1.799 53.660 52.037 -0.294 0.000 0.613 104 A CB -0.579 17.985 19.000 -0.727 0.000 0.829 104 A HN 0.482 nan 8.150 nan 0.000 0.442 105 L N -0.147 121.095 121.223 0.032 0.000 2.046 105 L HA -0.199 4.101 4.340 -0.068 0.000 0.208 105 L C 2.347 179.275 176.870 0.097 0.000 1.077 105 L CA 1.167 56.093 54.840 0.144 0.000 0.747 105 L CB -0.627 41.533 42.059 0.169 0.000 0.896 105 L HN 0.396 nan 8.230 nan 0.000 0.432 106 N N -0.613 118.089 118.700 0.002 0.000 2.166 106 N HA -0.139 4.560 4.740 -0.068 0.000 0.186 106 N C 1.791 177.278 175.510 -0.039 0.000 1.019 106 N CA 1.910 54.933 53.050 -0.044 0.000 0.856 106 N CB -0.309 38.085 38.487 -0.155 0.000 0.993 106 N HN 0.343 nan 8.380 nan 0.000 0.426 107 T N 1.863 116.380 114.554 -0.063 0.000 2.698 107 T HA -0.068 4.241 4.350 -0.068 0.000 0.260 107 T C 2.082 176.848 174.700 0.111 0.000 1.044 107 T CA 0.462 62.568 62.100 0.010 0.000 1.149 107 T CB -0.490 68.334 68.868 -0.074 0.000 0.864 107 T HN 0.066 nan 8.240 nan 0.000 0.419 108 L N 1.262 122.576 121.223 0.151 0.000 2.081 108 L HA -0.083 4.217 4.340 -0.068 0.000 0.212 108 L C 2.554 179.480 176.870 0.093 0.000 1.080 108 L CA 1.836 56.736 54.840 0.100 0.000 0.754 108 L CB -0.699 41.362 42.059 0.003 0.000 0.893 108 L HN 0.264 nan 8.230 nan 0.000 0.433 109 A N -1.065 121.870 122.820 0.192 0.000 1.898 109 A HA -0.155 4.124 4.320 -0.068 0.000 0.216 109 A C 2.420 180.154 177.584 0.249 0.000 1.181 109 A CA 1.285 53.543 52.037 0.368 0.000 0.620 109 A CB -0.502 18.707 19.000 0.348 0.000 0.819 109 A HN 0.354 nan 8.150 nan 0.000 0.442 110 R N -0.380 120.228 120.500 0.181 0.000 2.090 110 R HA -0.071 4.229 4.340 -0.068 0.000 0.228 110 R C 2.285 178.684 176.300 0.165 0.000 1.110 110 R CA 1.365 57.568 56.100 0.171 0.000 0.973 110 R CB -1.625 28.806 30.300 0.218 0.000 0.869 110 R HN 0.594 nan 8.270 nan 0.000 0.440 111 C N 0.206 119.594 119.300 0.147 0.000 2.436 111 C HA -0.044 4.375 4.460 -0.068 0.000 0.277 111 C C 2.755 177.830 174.990 0.142 0.000 1.241 111 C CA 1.540 60.624 59.018 0.110 0.000 1.721 111 C CB -0.901 26.908 27.740 0.114 0.000 2.043 111 C HN 0.508 nan 8.230 nan 0.000 0.472 112 S N 0.353 116.165 115.700 0.187 0.000 2.370 112 S HA -0.075 4.354 4.470 -0.068 0.000 0.226 112 S C 1.950 176.647 174.600 0.163 0.000 1.033 112 S CA 1.555 59.881 58.200 0.209 0.000 1.011 112 S CB -0.811 62.619 63.200 0.383 0.000 0.852 112 S HN 0.849 nan 8.310 nan 0.000 0.457 113 G N 1.057 109.954 108.800 0.162 0.000 2.448 113 G HA2 -0.095 3.824 3.960 -0.068 0.000 0.219 113 G HA3 -0.095 3.824 3.960 -0.068 0.000 0.219 113 G C 1.290 176.238 174.900 0.080 0.000 1.127 113 G CA 0.423 45.589 45.100 0.110 0.000 0.766 113 G HN 0.485 nan 8.290 nan 0.000 0.552 114 I N 0.825 121.444 120.570 0.081 0.000 2.333 114 I HA -0.041 4.088 4.170 -0.068 0.000 0.246 114 I C 3.197 179.339 176.117 0.042 0.000 1.106 114 I CA 0.762 62.097 61.300 0.058 0.000 1.411 114 I CB -0.104 37.931 38.000 0.058 0.000 1.082 114 I HN 0.232 nan 8.210 nan 0.000 0.420 115 A N 0.261 123.108 122.820 0.046 0.000 1.930 115 A HA -0.164 4.115 4.320 -0.068 0.000 0.217 115 A C 2.445 180.044 177.584 0.026 0.000 1.175 115 A CA 1.994 54.045 52.037 0.022 0.000 0.627 115 A CB -0.604 18.410 19.000 0.023 0.000 0.815 115 A HN 0.379 nan 8.150 nan 0.000 0.443 116 S N -0.046 115.680 115.700 0.044 0.000 2.402 116 S HA 0.024 4.453 4.470 -0.068 0.000 0.229 116 S C 2.158 176.774 174.600 0.028 0.000 1.021 116 S CA 1.059 59.282 58.200 0.038 0.000 0.974 116 S CB -0.298 62.931 63.200 0.048 0.000 0.800 116 S HN 0.775 nan 8.310 nan 0.000 0.484 117 A N 1.258 124.096 122.820 0.029 0.000 1.975 117 A HA 0.413 4.692 4.320 -0.068 0.000 0.215 117 A C 2.272 179.866 177.584 0.016 0.000 1.170 117 A CA 1.180 53.230 52.037 0.022 0.000 0.656 117 A CB -0.793 18.221 19.000 0.023 0.000 0.821 117 A HN 0.473 nan 8.150 nan 0.000 0.449 118 A N 0.153 122.981 122.820 0.014 0.000 1.854 118 A HA 0.240 4.520 4.320 -0.068 0.000 0.214 118 A C 2.495 180.084 177.584 0.007 0.000 1.192 118 A CA 1.811 53.853 52.037 0.008 0.000 0.611 118 A CB -1.130 17.869 19.000 -0.001 0.000 0.832 118 A HN 1.038 nan 8.150 nan 0.000 0.442 119 A N -0.153 122.670 122.820 0.005 0.000 1.986 119 A HA 0.078 4.357 4.320 -0.068 0.000 0.220 119 A C 2.391 179.982 177.584 0.013 0.000 1.171 119 A CA 2.249 54.289 52.037 0.004 0.000 0.640 119 A CB -0.843 18.160 19.000 0.004 0.000 0.811 119 A HN 1.086 nan 8.150 nan 0.000 0.451 120 A N -0.770 122.059 122.820 0.015 0.000 2.016 120 A HA 0.364 4.643 4.320 -0.068 0.000 0.217 120 A C 2.373 179.970 177.584 0.020 0.000 1.162 120 A CA 1.508 53.556 52.037 0.018 0.000 0.662 120 A CB -0.654 18.356 19.000 0.016 0.000 0.812 120 A HN 0.929 nan 8.150 nan 0.000 0.450 121 A N -0.416 122.415 122.820 0.020 0.000 1.897 121 A HA 0.094 4.373 4.320 -0.068 0.000 0.215 121 A C 2.142 179.750 177.584 0.041 0.000 1.181 121 A CA 1.516 53.566 52.037 0.022 0.000 0.620 121 A CB -0.755 18.254 19.000 0.016 0.000 0.821 121 A HN 0.324 nan 8.150 nan 0.000 0.443 122 V N 0.299 120.239 119.914 0.043 0.000 2.343 122 V HA -0.223 3.856 4.120 -0.068 0.000 0.247 122 V C 2.613 178.745 176.094 0.064 0.000 1.051 122 V CA 2.382 64.717 62.300 0.059 0.000 1.036 122 V CB -0.694 31.145 31.823 0.026 0.000 0.654 122 V HN 0.696 nan 8.190 nan 0.000 0.451 123 E N 0.961 121.187 120.200 0.043 0.000 2.072 123 E HA -0.130 4.180 4.350 -0.068 0.000 0.191 123 E C 2.113 178.742 176.600 0.048 0.000 0.985 123 E CA 1.623 58.047 56.400 0.041 0.000 0.801 123 E CB -0.509 29.208 29.700 0.028 0.000 0.750 123 E HN 0.478 nan 8.360 nan 0.000 0.452 124 A N 0.976 123.822 122.820 0.042 0.000 1.877 124 A HA -0.054 4.225 4.320 -0.068 0.000 0.216 124 A C 2.484 180.100 177.584 0.053 0.000 1.186 124 A CA 2.340 54.399 52.037 0.037 0.000 0.620 124 A CB -1.159 17.855 19.000 0.024 0.000 0.822 124 A HN 0.390 nan 8.150 nan 0.000 0.443 125 A N -0.719 122.145 122.820 0.074 0.000 1.933 125 A HA -0.154 4.125 4.320 -0.068 0.000 0.218 125 A C 2.277 179.989 177.584 0.212 0.000 1.175 125 A CA 1.683 53.799 52.037 0.132 0.000 0.628 125 A CB -0.463 18.661 19.000 0.205 0.000 0.814 125 A HN 0.532 nan 8.150 nan 0.000 0.444 126 R N -0.644 119.954 120.500 0.163 0.000 2.115 126 R HA -0.069 4.230 4.340 -0.068 0.000 0.226 126 R C 2.050 178.410 176.300 0.100 0.000 1.100 126 R CA 1.115 57.297 56.100 0.136 0.000 0.980 126 R CB -0.474 29.879 30.300 0.089 0.000 0.875 126 R HN 0.470 nan 8.270 nan 0.000 0.445 127 G N -0.785 108.062 108.800 0.077 0.000 2.776 127 G HA2 -0.076 3.844 3.960 -0.068 0.000 0.209 127 G HA3 -0.076 3.844 3.960 -0.068 0.000 0.209 127 G C 0.879 175.815 174.900 0.059 0.000 1.145 127 G CA 0.510 45.644 45.100 0.056 0.000 0.791 127 G HN 0.385 nan 8.290 nan 0.000 0.530 128 A N -0.625 122.245 122.820 0.083 0.000 2.465 128 A HA 0.539 4.818 4.320 -0.068 0.000 0.255 128 A C 1.812 179.462 177.584 0.110 0.000 1.274 128 A CA 0.946 53.030 52.037 0.078 0.000 0.920 128 A CB -0.189 18.850 19.000 0.064 0.000 1.033 128 A HN 1.356 nan 8.150 nan 0.000 0.516 129 G N -1.792 107.079 108.800 0.118 0.000 2.155 129 G HA2 -0.308 3.612 3.960 -0.068 0.000 0.257 129 G HA3 -0.308 3.612 3.960 -0.068 0.000 0.257 129 G C -0.065 174.938 174.900 0.172 0.000 0.983 129 G CA 0.345 45.512 45.100 0.112 0.000 0.676 129 G HN 0.745 nan 8.290 nan 0.000 0.528 130 W N 2.316 123.628 121.300 0.021 0.000 2.388 130 W HA 0.537 5.155 4.660 -0.069 0.000 0.308 130 W C 1.468 178.017 176.519 0.050 0.000 1.263 130 W CA 0.381 57.746 57.345 0.033 0.000 1.286 130 W CB 0.746 30.235 29.460 0.048 0.000 1.294 130 W HN 0.312 nan 8.180 nan 0.000 0.493 131 T N 2.367 116.746 114.554 -0.292 0.000 3.206 131 T HA 0.341 4.650 4.350 -0.068 0.000 0.253 131 T C 0.806 175.165 174.700 -0.568 0.000 1.042 131 T CA -0.028 61.901 62.100 -0.285 0.000 0.931 131 T CB -0.177 68.585 68.868 -0.177 0.000 1.029 131 T HN 0.416 nan 8.240 nan 0.000 0.564 132 G N 0.251 108.175 108.800 -1.458 0.000 2.508 132 G HA2 0.490 4.410 3.960 -0.068 0.000 0.278 132 G HA3 0.490 4.410 3.960 -0.068 0.000 0.278 132 G C -0.932 173.530 174.900 -0.729 0.000 1.389 132 G CA -0.841 43.175 45.100 -1.807 0.000 1.050 132 G HN 0.649 nan 8.290 nan 0.000 0.522 133 H N -1.878 116.924 119.070 -0.446 0.000 2.600 133 H HA 0.397 4.912 4.556 -0.068 0.000 0.357 133 H C -1.028 174.527 175.328 0.379 0.000 1.106 133 H CA -0.887 55.209 56.048 0.079 0.000 1.193 133 H CB 2.513 32.277 29.762 0.003 0.000 1.594 133 H HN 0.196 nan 8.280 nan 0.000 0.526 134 V N 2.834 122.986 119.914 0.397 0.000 2.383 134 V HA 0.486 4.565 4.120 -0.068 0.000 0.275 134 V C 0.137 176.311 176.094 0.132 0.000 1.036 134 V CA -0.245 62.203 62.300 0.246 0.000 0.889 134 V CB 0.692 32.617 31.823 0.169 0.000 0.985 134 V HN 0.855 nan 8.190 nan 0.000 0.459 135 A N 4.087 126.972 122.820 0.108 0.000 2.435 135 A HA 0.965 5.244 4.320 -0.068 0.000 0.296 135 A C 0.257 177.864 177.584 0.038 0.000 1.147 135 A CA -0.149 51.928 52.037 0.066 0.000 0.775 135 A CB 1.594 20.640 19.000 0.076 0.000 1.340 135 A HN 0.916 nan 8.150 nan 0.000 0.427 136 G N -0.774 108.043 108.800 0.027 0.000 2.535 136 G HA2 0.548 4.467 3.960 -0.068 0.000 0.303 136 G HA3 0.548 4.467 3.960 -0.068 0.000 0.303 136 G C 0.230 175.140 174.900 0.018 0.000 1.237 136 G CA 0.401 45.512 45.100 0.019 0.000 0.986 136 G HN 1.299 nan 8.290 nan 0.000 0.494 137 T N -2.986 111.576 114.554 0.014 0.000 2.922 137 T HA 0.425 4.734 4.350 -0.068 0.000 0.281 137 T C 0.906 175.618 174.700 0.020 0.000 1.005 137 T CA -0.811 61.297 62.100 0.014 0.000 0.982 137 T CB 1.904 70.776 68.868 0.006 0.000 1.158 137 T HN 0.327 nan 8.240 nan 0.000 0.566 138 R N -0.083 120.429 120.500 0.021 0.000 2.320 138 R HA 0.135 4.435 4.340 -0.068 0.000 0.211 138 R C 0.214 176.531 176.300 0.029 0.000 0.931 138 R CA 0.021 56.136 56.100 0.026 0.000 1.071 138 R CB 0.024 30.339 30.300 0.025 0.000 1.025 138 R HN 0.495 nan 8.270 nan 0.000 0.495 139 K N 1.877 122.292 120.400 0.025 0.000 2.278 139 K HA 0.027 4.307 4.320 -0.068 0.000 0.237 139 K C 0.028 176.649 176.600 0.035 0.000 1.229 139 K CA 0.109 56.412 56.287 0.026 0.000 1.155 139 K CB 0.380 32.891 32.500 0.018 0.000 1.590 139 K HN 0.097 nan 8.250 nan 0.000 0.290 140 T N -2.504 112.077 114.554 0.044 0.000 2.949 140 T HA 0.247 4.557 4.350 -0.068 0.000 0.287 140 T C 0.362 175.105 174.700 0.073 0.000 1.034 140 T CA -0.827 61.310 62.100 0.062 0.000 1.018 140 T CB 1.538 70.446 68.868 0.066 0.000 1.135 140 T HN 0.017 nan 8.240 nan 0.000 0.532 141 T N 3.823 118.440 114.554 0.105 0.000 2.738 141 T HA 0.329 4.638 4.350 -0.068 0.000 0.293 141 T C -2.397 172.378 174.700 0.125 0.000 0.913 141 T CA -0.528 61.634 62.100 0.103 0.000 1.103 141 T CB -0.000 68.938 68.868 0.117 0.000 0.880 141 T HN 0.462 nan 8.240 nan 0.000 0.526 142 P HA 0.078 nan 4.420 nan 0.000 0.259 142 P C 1.079 178.452 177.300 0.121 0.000 1.163 142 P CA 1.057 64.207 63.100 0.084 0.000 0.760 142 P CB 0.117 31.849 31.700 0.053 0.000 0.762 143 G N 2.044 110.930 108.800 0.143 0.000 2.179 143 G HA2 -0.316 3.603 3.960 -0.068 0.000 0.260 143 G HA3 -0.316 3.603 3.960 -0.068 0.000 0.260 143 G C 0.369 175.482 174.900 0.356 0.000 0.977 143 G CA -0.116 45.102 45.100 0.197 0.000 0.641 143 G HN 0.520 nan 8.290 nan 0.000 0.533 144 F N 0.463 120.463 119.950 0.083 0.000 2.772 144 F HA 0.437 4.922 4.527 -0.070 0.000 0.316 144 F C 1.853 177.684 175.800 0.053 0.000 1.114 144 F CA 0.087 58.137 58.000 0.084 0.000 1.191 144 F CB 0.059 39.068 39.000 0.016 0.000 1.065 144 F HN 0.147 nan 8.300 nan 0.000 0.534 145 R N 0.118 120.682 120.500 0.107 0.000 2.094 145 R HA -0.217 4.082 4.340 -0.068 0.000 0.239 145 R C 2.033 178.328 176.300 -0.009 0.000 1.137 145 R CA 2.312 58.438 56.100 0.044 0.000 0.943 145 R CB -0.621 29.715 30.300 0.060 0.000 0.850 145 R HN 0.366 nan 8.270 nan 0.000 0.433 146 L N 0.458 121.678 121.223 -0.005 0.000 2.013 146 L HA -0.176 4.124 4.340 -0.068 0.000 0.212 146 L C 2.229 179.097 176.870 -0.002 0.000 1.073 146 L CA 1.659 56.517 54.840 0.031 0.000 0.753 146 L CB -0.487 41.612 42.059 0.068 0.000 0.890 146 L HN 0.100 nan 8.230 nan 0.000 0.432 147 V N -0.253 119.466 119.914 -0.325 0.000 2.343 147 V HA -0.300 3.780 4.120 -0.068 0.000 0.247 147 V C 2.490 178.393 176.094 -0.318 0.000 1.051 147 V CA 2.178 64.058 62.300 -0.699 0.000 1.036 147 V CB -0.624 30.206 31.823 -1.655 0.000 0.654 147 V HN 0.535 nan 8.190 nan 0.000 0.451 148 E N -0.520 119.520 120.200 -0.266 0.000 2.072 148 E HA -0.176 4.133 4.350 -0.068 0.000 0.191 148 E C 2.332 178.942 176.600 0.017 0.000 0.985 148 E CA 0.744 57.100 56.400 -0.073 0.000 0.801 148 E CB -0.141 29.555 29.700 -0.006 0.000 0.750 148 E HN 0.387 nan 8.360 nan 0.000 0.452 149 K N 0.719 121.142 120.400 0.039 0.000 2.032 149 K HA -0.187 4.092 4.320 -0.068 0.000 0.209 149 K C 2.049 178.711 176.600 0.103 0.000 1.048 149 K CA 1.226 57.553 56.287 0.067 0.000 0.927 149 K CB -0.752 31.793 32.500 0.075 0.000 0.712 149 K HN 0.250 nan 8.250 nan 0.000 0.441 150 Y N 1.195 121.514 120.300 0.033 0.000 2.224 150 Y HA -0.172 4.336 4.550 -0.069 0.000 0.289 150 Y C 2.139 178.068 175.900 0.048 0.000 1.146 150 Y CA 1.900 60.039 58.100 0.066 0.000 1.182 150 Y CB -0.537 38.031 38.460 0.179 0.000 0.983 150 Y HN 0.117 nan 8.280 nan 0.000 0.524 151 G N 0.148 109.024 108.800 0.127 0.000 2.408 151 G HA2 -0.217 3.703 3.960 -0.068 0.000 0.217 151 G HA3 -0.217 3.703 3.960 -0.068 0.000 0.217 151 G C 1.671 176.546 174.900 -0.041 0.000 1.150 151 G CA 0.960 46.081 45.100 0.035 0.000 0.776 151 G HN 0.456 nan 8.290 nan 0.000 0.542 152 L N -0.005 121.206 121.223 -0.021 0.000 2.046 152 L HA -0.020 4.279 4.340 -0.068 0.000 0.208 152 L C 2.921 179.750 176.870 -0.068 0.000 1.077 152 L CA 0.616 55.440 54.840 -0.027 0.000 0.747 152 L CB -0.268 41.789 42.059 -0.003 0.000 0.896 152 L HN 0.200 nan 8.230 nan 0.000 0.432 153 L N -1.134 120.021 121.223 -0.112 0.000 1.994 153 L HA -0.201 4.098 4.340 -0.068 0.000 0.208 153 L C 2.506 179.257 176.870 -0.199 0.000 1.071 153 L CA 1.089 55.837 54.840 -0.152 0.000 0.745 153 L CB -0.698 41.252 42.059 -0.182 0.000 0.892 153 L HN 0.085 nan 8.230 nan 0.000 0.431 154 V N 0.430 120.158 119.914 -0.310 0.000 2.688 154 V HA -0.207 3.872 4.120 -0.068 0.000 0.256 154 V C 2.321 178.333 176.094 -0.137 0.000 1.084 154 V CA 1.809 63.949 62.300 -0.266 0.000 1.103 154 V CB -0.949 30.680 31.823 -0.323 0.000 0.688 154 V HN 0.603 nan 8.190 nan 0.000 0.480 155 G N -1.402 107.338 108.800 -0.101 0.000 2.838 155 G HA2 0.372 4.292 3.960 -0.068 0.000 0.210 155 G HA3 0.372 4.292 3.960 -0.068 0.000 0.210 155 G C 1.198 176.068 174.900 -0.049 0.000 1.153 155 G CA 0.675 45.742 45.100 -0.054 0.000 0.778 155 G HN 0.887 nan 8.290 nan 0.000 0.539 156 G N -1.194 107.565 108.800 -0.067 0.000 2.179 156 G HA2 0.149 4.068 3.960 -0.068 0.000 0.220 156 G HA3 0.149 4.068 3.960 -0.068 0.000 0.220 156 G C 0.588 175.453 174.900 -0.059 0.000 0.990 156 G CA 0.261 45.322 45.100 -0.064 0.000 0.646 156 G HN 1.232 nan 8.290 nan 0.000 0.517 157 A N 0.184 122.980 122.820 -0.041 0.000 2.386 157 A HA 0.858 5.137 4.320 -0.068 0.000 0.246 157 A C 1.076 178.645 177.584 -0.026 0.000 1.089 157 A CA 1.075 53.101 52.037 -0.019 0.000 0.790 157 A CB 0.342 19.339 19.000 -0.005 0.000 1.042 157 A HN 2.067 nan 8.150 nan 0.000 0.497 158 A N 0.433 123.255 122.820 0.003 0.000 2.287 158 A HA 0.644 4.924 4.320 -0.068 0.000 0.273 158 A C 0.718 178.314 177.584 0.020 0.000 1.091 158 A CA 0.252 52.299 52.037 0.016 0.000 0.817 158 A CB 0.010 19.054 19.000 0.073 0.000 1.069 158 A HN 1.766 nan 8.150 nan 0.000 0.492 167 L N 0.300 121.518 121.223 -0.008 0.000 2.505 167 L HA 0.784 5.083 4.340 -0.068 0.000 0.259 167 L C -1.397 175.460 176.870 -0.022 0.000 0.952 167 L CA -1.004 53.828 54.840 -0.013 0.000 0.840 167 L CB 2.256 44.307 42.059 -0.013 0.000 1.358 167 L HN -0.020 nan 8.230 nan 0.000 0.409 168 V N 4.760 124.656 119.914 -0.029 0.000 2.368 168 V HA 0.301 4.381 4.120 -0.068 0.000 0.266 168 V C 0.354 176.397 176.094 -0.084 0.000 1.045 168 V CA -0.106 62.163 62.300 -0.052 0.000 0.899 168 V CB 1.045 32.842 31.823 -0.045 0.000 1.006 168 V HN 0.784 nan 8.190 nan 0.000 0.470 169 M N 7.361 126.894 119.600 -0.111 0.000 2.105 169 M HA 0.359 4.799 4.480 -0.068 0.000 0.350 169 M C -0.652 175.485 176.300 -0.272 0.000 1.308 169 M CA 0.254 55.474 55.300 -0.134 0.000 1.108 169 M CB 0.947 33.494 32.600 -0.088 0.000 1.622 169 M HN 0.345 nan 8.290 nan 0.000 0.468 170 V N 7.164 126.952 119.914 -0.209 0.000 2.288 170 V HA 0.331 4.411 4.120 -0.068 0.000 0.266 170 V C 0.110 176.153 176.094 -0.084 0.000 1.048 170 V CA -0.641 61.513 62.300 -0.243 0.000 0.842 170 V CB 0.121 31.880 31.823 -0.106 0.000 1.064 170 V HN 0.781 nan 8.190 nan 0.000 0.472 171 K N 2.690 123.086 120.400 -0.007 0.000 2.107 171 K HA 0.209 4.489 4.320 -0.068 0.000 0.251 171 K C 1.234 177.928 176.600 0.157 0.000 1.012 171 K CA -0.366 55.994 56.287 0.122 0.000 0.920 171 K CB 0.748 33.359 32.500 0.185 0.000 1.033 171 K HN 0.701 nan 8.250 nan 0.000 0.478 172 D N 1.405 121.864 120.400 0.099 0.000 2.200 172 D HA -0.317 4.282 4.640 -0.068 0.000 0.192 172 D C 0.739 177.082 176.300 0.073 0.000 1.008 172 D CA 1.832 55.877 54.000 0.075 0.000 0.872 172 D CB -0.296 40.536 40.800 0.053 0.000 0.923 172 D HN 0.406 nan 8.370 nan 0.000 0.447 173 N N 0.542 119.284 118.700 0.070 0.000 2.166 173 N HA -0.136 4.563 4.740 -0.068 0.000 0.186 173 N C 1.821 177.311 175.510 -0.034 0.000 1.019 173 N CA 1.126 54.175 53.050 -0.003 0.000 0.856 173 N CB -0.620 37.832 38.487 -0.059 0.000 0.993 173 N HN 0.501 nan 8.380 nan 0.000 0.426 174 H N 0.423 119.497 119.070 0.008 0.000 2.293 174 H HA 0.006 4.565 4.556 0.005 0.000 0.300 174 H C 2.197 177.529 175.328 0.006 0.000 1.082 174 H CA 1.264 57.316 56.048 0.007 0.000 1.308 174 H CB -0.478 29.288 29.762 0.007 0.000 1.375 174 H HN -0.093 nan 8.280 nan 0.000 0.495 175 V N 0.088 120.088 119.914 0.144 0.000 2.370 175 V HA -0.264 3.815 4.120 -0.068 0.000 0.252 175 V C 2.364 178.485 176.094 0.046 0.000 1.068 175 V CA 1.723 64.068 62.300 0.076 0.000 1.061 175 V CB -0.647 31.210 31.823 0.057 0.000 0.656 175 V HN 0.265 nan 8.190 nan 0.000 0.455 176 V N -0.201 119.733 119.914 0.034 0.000 2.379 176 V HA -0.156 3.924 4.120 -0.068 0.000 0.245 176 V C 2.602 178.698 176.094 0.004 0.000 1.044 176 V CA 1.784 64.092 62.300 0.013 0.000 1.036 176 V CB -0.756 31.069 31.823 0.004 0.000 0.664 176 V HN 0.564 nan 8.190 nan 0.000 0.453 177 A N -0.156 122.660 122.820 -0.007 0.000 1.969 177 A HA 0.010 4.289 4.320 -0.068 0.000 0.218 177 A C 2.268 179.855 177.584 0.004 0.000 1.169 177 A CA 1.687 53.713 52.037 -0.017 0.000 0.635 177 A CB -0.515 18.451 19.000 -0.056 0.000 0.810 177 A HN 0.551 nan 8.150 nan 0.000 0.445 178 A N -2.224 120.611 122.820 0.024 0.000 2.167 178 A HA 0.400 4.679 4.320 -0.068 0.000 0.214 178 A C 1.871 179.468 177.584 0.022 0.000 1.151 178 A CA 1.436 53.491 52.037 0.031 0.000 0.735 178 A CB -0.588 18.442 19.000 0.049 0.000 0.802 178 A HN 1.750 nan 8.150 nan 0.000 0.467 179 G N -3.071 105.739 108.800 0.018 0.000 2.278 179 G HA2 0.325 4.245 3.960 -0.068 0.000 0.210 179 G HA3 0.325 4.245 3.960 -0.068 0.000 0.210 179 G C 0.898 175.807 174.900 0.016 0.000 1.000 179 G CA 0.278 45.386 45.100 0.015 0.000 0.635 179 G HN 2.154 nan 8.290 nan 0.000 0.495 180 G N -2.244 106.568 108.800 0.021 0.000 2.320 180 G HA2 0.495 4.415 3.960 -0.068 0.000 0.297 180 G HA3 0.495 4.415 3.960 -0.068 0.000 0.297 180 G C 0.455 175.368 174.900 0.023 0.000 1.344 180 G CA 0.705 45.817 45.100 0.020 0.000 0.851 180 G HN 1.387 nan 8.290 nan 0.000 0.567 181 V N 0.019 119.944 119.914 0.019 0.000 2.307 181 V HA -0.035 4.044 4.120 -0.068 0.000 0.245 181 V C 2.417 178.519 176.094 0.012 0.000 1.045 181 V CA 3.123 65.432 62.300 0.015 0.000 1.024 181 V CB -0.191 31.635 31.823 0.006 0.000 0.651 181 V HN 0.889 nan 8.190 nan 0.000 0.449 182 E N -0.271 119.937 120.200 0.012 0.000 2.085 182 E HA -0.294 4.016 4.350 -0.068 0.000 0.194 182 E C 2.234 178.843 176.600 0.015 0.000 0.994 182 E CA 1.742 58.150 56.400 0.013 0.000 0.801 182 E CB -0.150 29.559 29.700 0.016 0.000 0.743 182 E HN 0.642 nan 8.360 nan 0.000 0.453 183 K N -0.210 120.200 120.400 0.017 0.000 2.217 183 K HA -0.034 4.246 4.320 -0.068 0.000 0.202 183 K C 2.039 178.653 176.600 0.022 0.000 1.051 183 K CA 0.756 57.054 56.287 0.018 0.000 0.952 183 K CB 0.041 32.552 32.500 0.018 0.000 0.736 183 K HN 0.127 nan 8.250 nan 0.000 0.453 184 A N 0.976 123.811 122.820 0.025 0.000 1.854 184 A HA -0.080 4.200 4.320 -0.068 0.000 0.214 184 A C 2.271 179.866 177.584 0.019 0.000 1.192 184 A CA 1.044 53.101 52.037 0.033 0.000 0.611 184 A CB -0.614 18.413 19.000 0.045 0.000 0.832 184 A HN 0.041 nan 8.150 nan 0.000 0.442 185 V N 0.283 120.202 119.914 0.009 0.000 2.688 185 V HA -0.251 3.828 4.120 -0.068 0.000 0.256 185 V C 2.537 178.634 176.094 0.005 0.000 1.084 185 V CA 2.249 64.549 62.300 -0.000 0.000 1.103 185 V CB -1.001 30.819 31.823 -0.006 0.000 0.688 185 V HN 0.589 nan 8.190 nan 0.000 0.480 186 R N 0.357 120.863 120.500 0.010 0.000 2.055 186 R HA -0.071 4.229 4.340 -0.068 0.000 0.228 186 R C 2.434 178.742 176.300 0.012 0.000 1.143 186 R CA 1.475 57.582 56.100 0.012 0.000 0.945 186 R CB -0.553 29.755 30.300 0.013 0.000 0.841 186 R HN 0.436 nan 8.270 nan 0.000 0.429 187 A N 0.742 123.572 122.820 0.017 0.000 1.948 187 A HA -0.180 4.099 4.320 -0.068 0.000 0.220 187 A C 2.297 179.891 177.584 0.017 0.000 1.177 187 A CA 1.908 53.957 52.037 0.020 0.000 0.636 187 A CB -0.793 18.224 19.000 0.028 0.000 0.815 187 A HN 0.575 nan 8.150 nan 0.000 0.449 188 A N -0.416 122.411 122.820 0.011 0.000 1.873 188 A HA -0.123 4.157 4.320 -0.068 0.000 0.215 188 A C 2.173 179.760 177.584 0.006 0.000 1.186 188 A CA 1.946 53.984 52.037 0.001 0.000 0.616 188 A CB -0.465 18.525 19.000 -0.016 0.000 0.823 188 A HN 0.480 nan 8.150 nan 0.000 0.442 189 R N -0.140 120.364 120.500 0.007 0.000 2.094 189 R HA -0.164 4.135 4.340 -0.068 0.000 0.239 189 R C 2.181 178.488 176.300 0.013 0.000 1.137 189 R CA 2.173 58.279 56.100 0.011 0.000 0.943 189 R CB -0.453 29.853 30.300 0.010 0.000 0.850 189 R HN 0.659 nan 8.270 nan 0.000 0.433 190 Q N -0.892 118.915 119.800 0.011 0.000 2.515 190 Q HA 0.044 4.343 4.340 -0.068 0.000 0.212 190 Q C 1.608 177.616 176.000 0.013 0.000 0.970 190 Q CA 0.562 56.371 55.803 0.009 0.000 0.941 190 Q CB 0.225 28.968 28.738 0.008 0.000 0.998 190 Q HN 0.453 nan 8.270 nan 0.000 0.518 191 A N 0.950 123.780 122.820 0.017 0.000 2.019 191 A HA 0.169 4.449 4.320 -0.068 0.000 0.219 191 A C 0.831 178.431 177.584 0.026 0.000 1.164 191 A CA 1.200 53.249 52.037 0.021 0.000 0.644 191 A CB 0.086 19.098 19.000 0.019 0.000 0.805 191 A HN 0.307 nan 8.150 nan 0.000 0.449 192 A N -0.521 122.317 122.820 0.030 0.000 1.518 192 A HA 0.388 4.667 4.320 -0.068 0.000 0.231 192 A C -0.030 177.590 177.584 0.059 0.000 0.946 192 A CA 0.101 52.165 52.037 0.046 0.000 0.693 192 A CB -0.407 18.632 19.000 0.065 0.000 0.601 192 A HN 0.283 nan 8.150 nan 0.000 0.324 193 D N 1.767 122.192 120.400 0.041 0.000 2.312 193 D HA -0.080 4.520 4.640 -0.068 0.000 0.211 193 D C 1.118 177.510 176.300 0.153 0.000 0.964 193 D CA 0.699 54.728 54.000 0.048 0.000 0.877 193 D CB -0.084 40.705 40.800 -0.019 0.000 0.924 193 D HN 0.624 nan 8.370 nan 0.000 0.515 194 F N 0.909 120.859 119.950 -0.000 0.000 2.802 194 F HA 0.180 4.665 4.527 -0.069 0.000 0.300 194 F C 1.026 176.826 175.800 -0.001 0.000 1.168 194 F CA -0.066 57.934 58.000 -0.001 0.000 1.433 194 F CB 0.501 39.501 39.000 -0.000 0.000 1.115 194 F HN -0.044 nan 8.300 nan 0.000 0.582 195 A N 1.615 124.535 122.820 0.168 0.000 3.365 195 A HA 0.300 4.579 4.320 -0.068 0.000 0.258 195 A C -0.418 177.197 177.584 0.052 0.000 0.964 195 A CA -0.467 51.609 52.037 0.065 0.000 0.988 195 A CB -0.609 18.415 19.000 0.039 0.000 1.193 195 A HN 0.268 nan 8.150 nan 0.000 0.508 196 L N -1.279 119.981 121.223 0.062 0.000 2.295 196 L HA 0.694 4.993 4.340 -0.068 0.000 0.288 196 L C -0.578 176.306 176.870 0.023 0.000 1.079 196 L CA -0.099 54.766 54.840 0.041 0.000 0.830 196 L CB 0.311 42.400 42.059 0.049 0.000 1.200 196 L HN 0.247 nan 8.230 nan 0.000 0.438 197 K N 4.478 124.883 120.400 0.009 0.000 2.897 197 K HA 0.328 4.608 4.320 -0.068 0.000 0.243 197 K C -1.334 175.260 176.600 -0.011 0.000 1.189 197 K CA -0.461 55.826 56.287 -0.000 0.000 1.032 197 K CB 2.249 34.747 32.500 -0.003 0.000 1.302 197 K HN 0.496 nan 8.250 nan 0.000 0.568 198 V N 1.991 121.897 119.914 -0.013 0.000 2.385 198 V HA 0.194 4.273 4.120 -0.068 0.000 0.269 198 V C 0.143 176.218 176.094 -0.032 0.000 1.043 198 V CA -0.310 61.975 62.300 -0.025 0.000 0.906 198 V CB 1.146 32.956 31.823 -0.022 0.000 0.995 198 V HN 0.563 nan 8.190 nan 0.000 0.467 199 E N 4.324 124.500 120.200 -0.040 0.000 2.171 199 E HA 0.625 4.934 4.350 -0.068 0.000 0.271 199 E C -1.566 175.006 176.600 -0.046 0.000 0.916 199 E CA -0.537 55.839 56.400 -0.039 0.000 0.774 199 E CB 1.983 31.663 29.700 -0.033 0.000 1.128 199 E HN 0.462 nan 8.360 nan 0.000 0.403 200 V N 4.397 124.287 119.914 -0.042 0.000 2.448 200 V HA 0.218 4.298 4.120 -0.068 0.000 0.295 200 V C -0.132 175.951 176.094 -0.017 0.000 1.025 200 V CA -0.796 61.485 62.300 -0.032 0.000 0.859 200 V CB 1.548 33.351 31.823 -0.033 0.000 0.988 200 V HN 0.746 nan 8.190 nan 0.000 0.431 201 E N 3.463 123.664 120.200 0.002 0.000 2.223 201 E HA 0.326 4.635 4.350 -0.068 0.000 0.282 201 E C -1.201 175.427 176.600 0.046 0.000 1.046 201 E CA -0.234 56.180 56.400 0.024 0.000 0.857 201 E CB 0.790 30.511 29.700 0.036 0.000 1.055 201 E HN 0.815 nan 8.360 nan 0.000 0.409 202 C N 2.575 121.917 119.300 0.070 0.000 2.634 202 C HA 0.381 4.800 4.460 -0.068 0.000 0.313 202 C C 0.981 176.124 174.990 0.255 0.000 1.198 202 C CA -0.717 58.373 59.018 0.118 0.000 1.605 202 C CB 1.361 29.159 27.740 0.096 0.000 2.196 202 C HN 0.809 nan 8.230 nan 0.000 0.486 203 S N -0.341 115.488 115.700 0.214 0.000 2.663 203 S HA 0.411 4.840 4.470 -0.068 0.000 0.243 203 S C -0.010 174.544 174.600 -0.076 0.000 1.009 203 S CA -0.001 58.293 58.200 0.157 0.000 0.988 203 S CB -0.287 62.927 63.200 0.023 0.000 0.896 203 S HN 1.233 nan 8.310 nan 0.000 0.502 204 S N -0.262 115.532 115.700 0.156 0.000 2.558 204 S HA 0.445 4.874 4.470 -0.068 0.000 0.277 204 S C 0.140 174.886 174.600 0.243 0.000 1.143 204 S CA -0.873 57.368 58.200 0.068 0.000 0.865 204 S CB 0.625 63.812 63.200 -0.021 0.000 1.102 204 S HN 0.131 nan 8.310 nan 0.000 0.454 205 L N 0.884 122.248 121.223 0.234 0.000 2.043 205 L HA -0.209 4.091 4.340 -0.068 0.000 0.212 205 L C 2.763 179.695 176.870 0.103 0.000 1.075 205 L CA 2.447 57.397 54.840 0.184 0.000 0.752 205 L CB -0.407 41.743 42.059 0.152 0.000 0.891 205 L HN 1.027 nan 8.230 nan 0.000 0.432 206 Q N 0.438 120.285 119.800 0.078 0.000 2.014 206 Q HA -0.328 3.971 4.340 -0.068 0.000 0.207 206 Q C 2.018 178.043 176.000 0.042 0.000 0.993 206 Q CA 2.531 58.366 55.803 0.052 0.000 0.850 206 Q CB -0.317 28.444 28.738 0.038 0.000 0.916 206 Q HN 0.532 nan 8.270 nan 0.000 0.417 207 E N -1.251 118.978 120.200 0.049 0.000 2.153 207 E HA -0.182 4.127 4.350 -0.068 0.000 0.194 207 E C 1.660 178.271 176.600 0.018 0.000 0.988 207 E CA 0.874 57.296 56.400 0.037 0.000 0.811 207 E CB -0.207 29.523 29.700 0.050 0.000 0.746 207 E HN 0.463 nan 8.360 nan 0.000 0.466 208 A N 0.306 123.145 122.820 0.032 0.000 1.898 208 A HA -0.113 4.166 4.320 -0.068 0.000 0.216 208 A C 2.343 179.858 177.584 -0.115 0.000 1.181 208 A CA 1.324 53.345 52.037 -0.026 0.000 0.620 208 A CB -0.508 18.491 19.000 -0.000 0.000 0.819 208 A HN 0.204 nan 8.150 nan 0.000 0.442 209 V N -0.099 119.771 119.914 -0.074 0.000 2.270 209 V HA -0.327 3.753 4.120 -0.068 0.000 0.245 209 V C 2.597 178.624 176.094 -0.111 0.000 1.043 209 V CA 2.198 64.432 62.300 -0.111 0.000 1.014 209 V CB -1.170 30.671 31.823 0.030 0.000 0.645 209 V HN 0.620 nan 8.190 nan 0.000 0.447 210 Q N 0.019 119.797 119.800 -0.036 0.000 2.133 210 Q HA -0.271 4.028 4.340 -0.068 0.000 0.208 210 Q C 2.403 178.373 176.000 -0.049 0.000 0.991 210 Q CA 2.099 57.892 55.803 -0.017 0.000 0.867 210 Q CB -0.491 28.249 28.738 0.002 0.000 0.911 210 Q HN 0.695 nan 8.270 nan 0.000 0.417 211 A N 0.838 123.610 122.820 -0.081 0.000 1.902 211 A HA -0.117 4.162 4.320 -0.068 0.000 0.217 211 A C 2.290 179.780 177.584 -0.157 0.000 1.181 211 A CA 1.563 53.544 52.037 -0.092 0.000 0.623 211 A CB -0.799 18.149 19.000 -0.086 0.000 0.818 211 A HN 0.422 nan 8.150 nan 0.000 0.443 212 A N -0.111 122.515 122.820 -0.323 0.000 1.933 212 A HA -0.132 4.147 4.320 -0.068 0.000 0.218 212 A C 1.542 178.972 177.584 -0.258 0.000 1.175 212 A CA 1.433 53.108 52.037 -0.603 0.000 0.628 212 A CB -0.390 17.640 19.000 -1.617 0.000 0.814 212 A HN 0.612 nan 8.150 nan 0.000 0.444 213 E N -0.888 119.268 120.200 -0.073 0.000 2.304 213 E HA 0.433 4.742 4.350 -0.068 0.000 0.212 213 E C 0.346 176.985 176.600 0.065 0.000 1.185 213 E CA 0.234 56.719 56.400 0.142 0.000 1.326 213 E CB 0.087 29.897 29.700 0.183 0.000 1.283 213 E HN 0.546 nan 8.360 nan 0.000 0.440 214 A N -0.342 122.493 122.820 0.024 0.000 2.733 214 A HA 0.461 4.741 4.320 -0.068 0.000 0.232 214 A C 1.160 178.752 177.584 0.014 0.000 1.251 214 A CA 0.127 52.174 52.037 0.017 0.000 1.015 214 A CB 0.509 19.510 19.000 0.002 0.000 1.291 214 A HN 0.287 nan 8.150 nan 0.000 0.595 215 G N -0.824 107.986 108.800 0.017 0.000 2.135 215 G HA2 0.250 4.169 3.960 -0.068 0.000 0.183 215 G HA3 0.250 4.169 3.960 -0.068 0.000 0.183 215 G C 0.299 175.197 174.900 -0.003 0.000 1.004 215 G CA 0.027 45.137 45.100 0.016 0.000 0.677 215 G HN 1.734 nan 8.290 nan 0.000 0.512 216 A N 0.468 123.270 122.820 -0.030 0.000 2.350 216 A HA 0.585 4.864 4.320 -0.068 0.000 0.293 216 A C 1.180 178.738 177.584 -0.043 0.000 1.231 216 A CA 0.525 52.532 52.037 -0.050 0.000 0.883 216 A CB 0.271 19.218 19.000 -0.089 0.000 1.133 216 A HN 0.228 nan 8.150 nan 0.000 0.533 217 D N 1.706 122.091 120.400 -0.024 0.000 2.137 217 D HA 0.011 4.610 4.640 -0.068 0.000 0.202 217 D C 0.041 176.326 176.300 -0.026 0.000 0.970 217 D CA 1.402 55.394 54.000 -0.014 0.000 0.837 217 D CB 0.069 40.866 40.800 -0.005 0.000 0.981 217 D HN 0.463 nan 8.370 nan 0.000 0.475 218 L N 0.289 121.491 121.223 -0.035 0.000 2.362 218 L HA 0.396 4.695 4.340 -0.068 0.000 0.271 218 L C -0.415 176.423 176.870 -0.053 0.000 1.002 218 L CA -0.778 54.040 54.840 -0.038 0.000 0.818 218 L CB 2.654 44.697 42.059 -0.026 0.000 1.298 218 L HN -0.352 nan 8.230 nan 0.000 0.420 219 V N 3.271 123.149 119.914 -0.060 0.000 2.444 219 V HA 0.411 4.490 4.120 -0.068 0.000 0.294 219 V C -0.755 175.300 176.094 -0.064 0.000 1.022 219 V CA -0.505 61.752 62.300 -0.073 0.000 0.850 219 V CB 1.906 33.666 31.823 -0.105 0.000 0.992 219 V HN 0.532 nan 8.190 nan 0.000 0.426 220 L N 7.173 128.366 121.223 -0.051 0.000 2.287 220 L HA 0.516 4.815 4.340 -0.068 0.000 0.280 220 L C -0.349 176.484 176.870 -0.063 0.000 1.055 220 L CA 0.162 54.974 54.840 -0.046 0.000 0.863 220 L CB 0.536 42.584 42.059 -0.018 0.000 1.245 220 L HN 0.531 nan 8.230 nan 0.000 0.432 221 L N 4.284 125.406 121.223 -0.168 0.000 2.456 221 L HA 0.235 4.534 4.340 -0.068 0.000 0.277 221 L C -0.071 176.749 176.870 -0.082 0.000 1.124 221 L CA -0.061 54.561 54.840 -0.363 0.000 0.880 221 L CB 0.289 41.802 42.059 -0.909 0.000 1.192 221 L HN 0.582 nan 8.230 nan 0.000 0.463 222 D N 3.537 124.081 120.400 0.241 0.000 2.168 222 D HA 0.149 4.748 4.640 -0.068 0.000 0.246 222 D C 0.251 176.770 176.300 0.365 0.000 1.050 222 D CA -0.249 53.894 54.000 0.240 0.000 0.857 222 D CB 0.716 41.602 40.800 0.143 0.000 1.169 222 D HN 0.376 nan 8.370 nan 0.000 0.453 223 N N 2.451 121.268 118.700 0.195 0.000 2.699 223 N HA -0.242 4.458 4.740 -0.068 0.000 0.256 223 N C -1.071 174.549 175.510 0.184 0.000 0.993 223 N CA 0.735 53.865 53.050 0.133 0.000 0.759 223 N CB -1.030 37.487 38.487 0.050 0.000 0.906 223 N HN 0.293 nan 8.380 nan 0.000 0.541 224 F N 0.885 120.862 119.950 0.045 0.000 2.404 224 F HA 0.317 4.802 4.527 -0.071 0.000 0.339 224 F C 1.419 177.315 175.800 0.159 0.000 1.105 224 F CA -0.555 57.490 58.000 0.076 0.000 1.087 224 F CB 0.992 40.032 39.000 0.066 0.000 1.143 224 F HN -0.235 nan 8.300 nan 0.000 0.491 225 K N 4.494 125.025 120.400 0.217 0.000 2.237 225 K HA 0.144 4.423 4.320 -0.068 0.000 0.270 225 K C -1.771 174.855 176.600 0.043 0.000 1.015 225 K CA -1.251 55.122 56.287 0.144 0.000 0.949 225 K CB 0.581 33.105 32.500 0.041 0.000 0.976 225 K HN 0.256 nan 8.250 nan 0.000 0.472 226 P HA -0.274 nan 4.420 nan 0.000 0.216 226 P C 0.687 177.808 177.300 -0.298 0.000 1.167 226 P CA 1.505 64.284 63.100 -0.535 0.000 0.914 226 P CB 0.125 31.429 31.700 -0.659 0.000 0.793 227 E N -0.266 119.871 120.200 -0.105 0.000 2.533 227 E HA -0.163 4.147 4.350 -0.068 0.000 0.201 227 E C 1.174 177.798 176.600 0.040 0.000 1.097 227 E CA 1.050 57.455 56.400 0.009 0.000 0.887 227 E CB -0.674 29.033 29.700 0.012 0.000 0.855 227 E HN 0.431 nan 8.360 nan 0.000 0.540 228 E N -0.366 119.861 120.200 0.045 0.000 2.357 228 E HA 0.048 4.357 4.350 -0.068 0.000 0.202 228 E C 1.775 178.526 176.600 0.251 0.000 0.855 228 E CA -0.079 56.413 56.400 0.153 0.000 1.048 228 E CB -0.017 29.776 29.700 0.155 0.000 1.037 228 E HN 0.106 nan 8.360 nan 0.000 0.499 229 L N 2.118 123.444 121.223 0.172 0.000 1.971 229 L HA -0.226 4.074 4.340 -0.068 0.000 0.215 229 L C 2.195 179.054 176.870 -0.019 0.000 1.072 229 L CA 2.034 56.874 54.840 0.000 0.000 0.758 229 L CB -0.770 41.220 42.059 -0.116 0.000 0.889 229 L HN 0.188 nan 8.230 nan 0.000 0.433 230 H N 0.331 119.448 119.070 0.077 0.000 2.252 230 H HA -0.126 4.390 4.556 -0.067 0.000 0.292 230 H C -0.455 174.934 175.328 0.102 0.000 1.082 230 H CA 2.260 58.352 56.048 0.073 0.000 1.229 230 H CB -2.440 27.343 29.762 0.034 0.000 1.353 230 H HN 0.384 nan 8.280 nan 0.000 0.488 231 P HA -0.127 nan 4.420 nan 0.000 0.216 231 P C 1.381 178.772 177.300 0.152 0.000 1.150 231 P CA 1.923 65.124 63.100 0.168 0.000 0.843 231 P CB -0.151 31.629 31.700 0.134 0.000 0.787 232 T N 0.217 114.859 114.554 0.147 0.000 2.737 232 T HA -0.054 4.255 4.350 -0.068 0.000 0.265 232 T C 2.154 176.901 174.700 0.078 0.000 1.038 232 T CA 1.742 63.911 62.100 0.115 0.000 1.144 232 T CB -0.891 68.049 68.868 0.121 0.000 0.866 232 T HN 0.109 nan 8.240 nan 0.000 0.434 233 A N 1.337 124.209 122.820 0.087 0.000 1.877 233 A HA -0.149 4.131 4.320 -0.068 0.000 0.216 233 A C 2.575 180.230 177.584 0.119 0.000 1.186 233 A CA 2.204 54.304 52.037 0.106 0.000 0.620 233 A CB -1.414 17.697 19.000 0.185 0.000 0.822 233 A HN 0.449 nan 8.150 nan 0.000 0.443 234 T N -0.443 114.248 114.554 0.227 0.000 2.665 234 T HA -0.153 4.156 4.350 -0.068 0.000 0.268 234 T C 1.868 176.581 174.700 0.021 0.000 1.035 234 T CA 1.689 63.902 62.100 0.188 0.000 1.151 234 T CB -0.457 68.595 68.868 0.307 0.000 0.862 234 T HN 0.138 nan 8.240 nan 0.000 0.438 235 V N 1.555 121.515 119.914 0.077 0.000 2.295 235 V HA -0.131 3.948 4.120 -0.068 0.000 0.246 235 V C 2.496 178.645 176.094 0.091 0.000 1.049 235 V CA 1.285 63.630 62.300 0.076 0.000 1.024 235 V CB -0.535 31.345 31.823 0.096 0.000 0.648 235 V HN 0.378 nan 8.190 nan 0.000 0.447 236 L N -0.215 121.061 121.223 0.087 0.000 1.943 236 L HA -0.148 4.152 4.340 -0.068 0.000 0.215 236 L C 2.540 179.493 176.870 0.137 0.000 1.074 236 L CA 1.997 56.916 54.840 0.133 0.000 0.759 236 L CB -1.423 40.654 42.059 0.029 0.000 0.888 236 L HN 0.290 nan 8.230 nan 0.000 0.433 237 K N -0.103 120.287 120.400 -0.018 0.000 2.362 237 K HA -0.120 4.159 4.320 -0.068 0.000 0.202 237 K C 1.949 178.484 176.600 -0.107 0.000 1.045 237 K CA 1.112 57.341 56.287 -0.096 0.000 0.936 237 K CB -0.434 31.887 32.500 -0.297 0.000 0.747 237 K HN 0.361 nan 8.250 nan 0.000 0.467 238 A N 0.984 123.753 122.820 -0.086 0.000 1.872 238 A HA -0.145 4.135 4.320 -0.068 0.000 0.214 238 A C 1.803 179.348 177.584 -0.065 0.000 1.187 238 A CA 1.084 53.079 52.037 -0.070 0.000 0.614 238 A CB -0.142 18.837 19.000 -0.035 0.000 0.826 238 A HN 0.406 nan 8.150 nan 0.000 0.442 239 Q N -2.390 117.386 119.800 -0.040 0.000 2.282 239 Q HA 0.289 4.588 4.340 -0.068 0.000 0.206 239 Q C -0.857 174.767 176.000 -0.628 0.000 0.878 239 Q CA 0.034 55.660 55.803 -0.295 0.000 0.944 239 Q CB 0.532 29.067 28.738 -0.339 0.000 1.100 239 Q HN 0.623 nan 8.270 nan 0.000 0.509 240 F N 0.251 120.179 119.950 -0.038 0.000 2.520 240 F HA 0.263 4.751 4.527 -0.065 0.000 0.371 240 F C -1.881 173.896 175.800 -0.038 0.000 1.540 240 F CA -1.890 56.092 58.000 -0.031 0.000 1.091 240 F CB 1.056 40.041 39.000 -0.023 0.000 1.488 240 F HN -0.115 nan 8.300 nan 0.000 0.538 241 P HA -0.315 nan 4.420 nan 0.000 0.222 241 P C 1.619 178.943 177.300 0.041 0.000 1.154 241 P CA 2.273 65.389 63.100 0.027 0.000 0.874 241 P CB 0.046 31.741 31.700 -0.007 0.000 0.787 242 S N -1.311 114.425 115.700 0.061 0.000 2.453 242 S HA -0.006 4.424 4.470 -0.068 0.000 0.231 242 S C 1.099 175.728 174.600 0.048 0.000 1.005 242 S CA -0.007 58.221 58.200 0.048 0.000 0.949 242 S CB -1.162 62.068 63.200 0.050 0.000 0.774 242 S HN 0.071 nan 8.310 nan 0.000 0.510 243 V N 2.196 122.155 119.914 0.076 0.000 2.614 243 V HA 0.651 4.730 4.120 -0.068 0.000 0.291 243 V C 0.342 176.441 176.094 0.008 0.000 1.049 243 V CA -0.331 61.987 62.300 0.030 0.000 1.038 243 V CB 0.580 32.401 31.823 -0.004 0.000 0.980 243 V HN 0.622 nan 8.190 nan 0.000 0.481 244 A N 6.078 128.892 122.820 -0.010 0.000 2.304 244 A HA 0.751 5.031 4.320 -0.068 0.000 0.301 244 A C -0.694 176.882 177.584 -0.013 0.000 1.132 244 A CA -0.502 51.528 52.037 -0.011 0.000 0.819 244 A CB 1.303 20.291 19.000 -0.018 0.000 1.094 244 A HN 0.974 nan 8.150 nan 0.000 0.492 245 V N 1.972 121.890 119.914 0.006 0.000 2.378 245 V HA 0.449 4.528 4.120 -0.068 0.000 0.288 245 V C -0.116 175.998 176.094 0.033 0.000 1.016 245 V CA -0.471 61.832 62.300 0.005 0.000 0.840 245 V CB 1.121 32.959 31.823 0.024 0.000 0.994 245 V HN 0.971 nan 8.190 nan 0.000 0.431 246 E N 3.333 123.535 120.200 0.004 0.000 2.176 246 E HA 0.745 5.054 4.350 -0.068 0.000 0.267 246 E C -0.636 175.950 176.600 -0.023 0.000 0.893 246 E CA -0.606 55.809 56.400 0.024 0.000 0.761 246 E CB 1.852 31.563 29.700 0.018 0.000 1.133 246 E HN 0.858 nan 8.360 nan 0.000 0.409 247 A N 3.263 126.075 122.820 -0.013 0.000 2.324 247 A HA 0.686 4.966 4.320 -0.068 0.000 0.330 247 A C -0.670 176.860 177.584 -0.090 0.000 1.165 247 A CA -0.477 51.514 52.037 -0.075 0.000 0.813 247 A CB 1.826 20.792 19.000 -0.056 0.000 1.197 247 A HN 0.456 nan 8.150 nan 0.000 0.484 248 S N 0.015 115.656 115.700 -0.098 0.000 2.570 248 S HA 0.761 5.190 4.470 -0.068 0.000 0.270 248 S C -0.503 174.033 174.600 -0.107 0.000 1.149 248 S CA 0.480 58.612 58.200 -0.112 0.000 0.837 248 S CB 1.521 64.689 63.200 -0.054 0.000 1.124 248 S HN 2.703 nan 8.310 nan 0.000 0.465 249 G N 0.908 109.624 108.800 -0.140 0.000 3.421 249 G HA2 0.432 4.352 3.960 -0.068 0.000 0.686 249 G HA3 0.432 4.352 3.960 -0.068 0.000 0.686 249 G C 0.888 175.690 174.900 -0.163 0.000 1.056 249 G CA 0.393 45.431 45.100 -0.104 0.000 0.891 249 G HN 2.158 nan 8.290 nan 0.000 0.514 250 G N 0.337 109.058 108.800 -0.131 0.000 2.143 250 G HA2 -0.158 3.761 3.960 -0.068 0.000 0.249 250 G HA3 -0.158 3.761 3.960 -0.068 0.000 0.249 250 G C 0.497 175.277 174.900 -0.200 0.000 0.981 250 G CA 0.602 45.638 45.100 -0.107 0.000 0.665 250 G HN 1.603 nan 8.290 nan 0.000 0.528 251 I N 1.595 121.969 120.570 -0.326 0.000 2.385 251 I HA 0.602 4.732 4.170 -0.068 0.000 0.294 251 I C 0.878 176.910 176.117 -0.142 0.000 0.988 251 I CA 0.104 61.175 61.300 -0.381 0.000 1.265 251 I CB 1.704 39.379 38.000 -0.542 0.000 1.388 251 I HN 0.315 nan 8.210 nan 0.000 0.480 252 T N 2.233 116.758 114.554 -0.048 0.000 2.838 252 T HA 0.310 4.619 4.350 -0.068 0.000 0.292 252 T C 0.359 175.064 174.700 0.009 0.000 1.113 252 T CA -0.809 61.284 62.100 -0.011 0.000 1.008 252 T CB 1.490 70.367 68.868 0.014 0.000 1.259 252 T HN 0.421 nan 8.240 nan 0.000 0.520 253 L N 0.542 121.770 121.223 0.008 0.000 2.191 253 L HA 0.132 4.431 4.340 -0.068 0.000 0.212 253 L C 1.816 178.700 176.870 0.023 0.000 1.103 253 L CA 2.071 56.918 54.840 0.012 0.000 0.769 253 L CB -0.950 41.115 42.059 0.011 0.000 0.908 253 L HN 0.867 nan 8.230 nan 0.000 0.438 254 D N -0.291 120.126 120.400 0.029 0.000 2.103 254 D HA -0.156 4.443 4.640 -0.068 0.000 0.199 254 D C 1.619 177.945 176.300 0.043 0.000 0.978 254 D CA 1.330 55.349 54.000 0.031 0.000 0.829 254 D CB -0.096 40.720 40.800 0.028 0.000 0.981 254 D HN 0.622 nan 8.370 nan 0.000 0.464 255 N N 0.340 119.086 118.700 0.078 0.000 2.398 255 N HA -0.049 4.650 4.740 -0.068 0.000 0.188 255 N C 1.578 177.190 175.510 0.170 0.000 1.122 255 N CA -0.008 53.110 53.050 0.113 0.000 0.866 255 N CB -0.340 38.260 38.487 0.189 0.000 0.970 255 N HN 0.153 nan 8.380 nan 0.000 0.462 256 L N 1.207 122.499 121.223 0.116 0.000 2.021 256 L HA -0.062 4.237 4.340 -0.068 0.000 0.215 256 L C -0.858 176.025 176.870 0.021 0.000 1.074 256 L CA 2.194 57.081 54.840 0.078 0.000 0.760 256 L CB -1.582 40.476 42.059 -0.002 0.000 0.889 256 L HN 0.073 nan 8.230 nan 0.000 0.433 257 P HA -0.218 nan 4.420 nan 0.000 0.215 257 P C 1.483 178.747 177.300 -0.059 0.000 1.157 257 P CA 1.678 64.752 63.100 -0.044 0.000 0.874 257 P CB -0.174 31.514 31.700 -0.020 0.000 0.790 258 Q N -2.132 117.624 119.800 -0.074 0.000 2.308 258 Q HA -0.153 4.146 4.340 -0.068 0.000 0.209 258 Q C 1.421 177.251 176.000 -0.283 0.000 0.985 258 Q CA 1.174 56.874 55.803 -0.171 0.000 0.881 258 Q CB -0.521 28.047 28.738 -0.283 0.000 0.917 258 Q HN 0.365 nan 8.270 nan 0.000 0.443 259 F N -1.141 118.766 119.950 -0.072 0.000 2.746 259 F HA 0.090 4.577 4.527 -0.066 0.000 0.297 259 F C 0.804 176.482 175.800 -0.202 0.000 1.113 259 F CA -0.534 57.384 58.000 -0.137 0.000 1.367 259 F CB 0.630 39.520 39.000 -0.183 0.000 1.111 259 F HN -0.085 nan 8.300 nan 0.000 0.590 260 C N 1.454 120.629 119.300 -0.207 0.000 2.499 260 C HA 0.663 5.082 4.460 -0.068 0.000 0.386 260 C C 0.958 175.905 174.990 -0.072 0.000 1.293 260 C CA -0.444 58.194 59.018 -0.634 0.000 1.884 260 C CB -0.705 26.594 27.740 -0.734 0.000 2.509 260 C HN 0.527 nan 8.230 nan 0.000 0.566 261 G N 4.192 113.129 108.800 0.228 0.000 2.694 261 G HA2 0.620 4.540 3.960 -0.068 0.000 0.290 261 G HA3 0.620 4.540 3.960 -0.068 0.000 0.290 261 G C -2.050 173.060 174.900 0.350 0.000 1.386 261 G CA -0.612 44.620 45.100 0.220 0.000 0.872 261 G HN 0.332 nan 8.290 nan 0.000 0.475 262 P HA -0.070 nan 4.420 nan 0.000 0.223 262 P C 0.386 177.681 177.300 -0.008 0.000 1.151 262 P CA 1.132 64.188 63.100 -0.073 0.000 0.787 262 P CB 0.160 31.689 31.700 -0.285 0.000 0.788 263 H N -0.890 118.268 119.070 0.146 0.000 2.507 263 H HA 0.261 4.776 4.556 -0.068 0.000 0.294 263 H C 0.312 175.736 175.328 0.160 0.000 1.064 263 H CA -0.701 55.418 56.048 0.118 0.000 1.138 263 H CB 0.204 30.027 29.762 0.100 0.000 1.515 263 H HN 0.038 nan 8.280 nan 0.000 0.547 264 I N 1.374 122.162 120.570 0.362 0.000 2.378 264 I HA 0.052 4.181 4.170 -0.068 0.000 0.291 264 I C 0.179 176.498 176.117 0.337 0.000 0.992 264 I CA -0.257 61.291 61.300 0.414 0.000 1.154 264 I CB 1.886 40.248 38.000 0.603 0.000 1.315 264 I HN 0.272 nan 8.210 nan 0.000 0.448 265 D N 4.287 124.797 120.400 0.184 0.000 2.262 265 D HA 0.108 4.707 4.640 -0.068 0.000 0.212 265 D C 0.291 176.621 176.300 0.051 0.000 0.964 265 D CA 1.184 55.180 54.000 -0.007 0.000 0.875 265 D CB 1.249 42.024 40.800 -0.042 0.000 0.996 265 D HN 0.195 nan 8.370 nan 0.000 0.497 266 V N 1.459 121.513 119.914 0.234 0.000 2.808 266 V HA 0.358 4.437 4.120 -0.068 0.000 0.308 266 V C -0.659 175.618 176.094 0.305 0.000 1.099 266 V CA -0.659 61.823 62.300 0.302 0.000 0.920 266 V CB 3.040 34.953 31.823 0.149 0.000 1.014 266 V HN -0.077 nan 8.190 nan 0.000 0.425 267 I N 3.908 124.672 120.570 0.323 0.000 2.390 267 I HA 0.363 4.492 4.170 -0.068 0.000 0.283 267 I C 0.183 176.328 176.117 0.047 0.000 1.016 267 I CA -0.222 61.129 61.300 0.084 0.000 1.151 267 I CB 1.965 39.898 38.000 -0.111 0.000 1.293 267 I HN 0.719 nan 8.210 nan 0.000 0.458 268 S N 7.172 122.875 115.700 0.005 0.000 2.438 268 S HA 0.606 5.035 4.470 -0.068 0.000 0.293 268 S C -0.410 174.162 174.600 -0.047 0.000 1.141 268 S CA -0.821 57.379 58.200 -0.002 0.000 1.080 268 S CB 0.954 64.157 63.200 0.005 0.000 0.978 268 S HN 0.527 nan 8.310 nan 0.000 0.479 269 M N 4.080 123.657 119.600 -0.037 0.000 2.088 269 M HA 0.358 4.797 4.480 -0.068 0.000 0.346 269 M C 1.420 177.700 176.300 -0.034 0.000 1.111 269 M CA -0.676 54.590 55.300 -0.057 0.000 1.017 269 M CB 1.548 34.118 32.600 -0.051 0.000 1.568 269 M HN 0.952 nan 8.290 nan 0.000 0.445 270 G N 2.771 111.547 108.800 -0.041 0.000 2.394 270 G HA2 -0.114 3.805 3.960 -0.068 0.000 0.215 270 G HA3 -0.114 3.805 3.960 -0.068 0.000 0.215 270 G C 1.288 176.180 174.900 -0.012 0.000 1.165 270 G CA 0.381 45.469 45.100 -0.020 0.000 0.784 270 G HN 0.682 nan 8.290 nan 0.000 0.535 271 M N 0.274 119.863 119.600 -0.020 0.000 2.260 271 M HA -0.027 4.413 4.480 -0.068 0.000 0.261 271 M C 2.350 178.651 176.300 0.002 0.000 1.066 271 M CA 0.880 56.174 55.300 -0.009 0.000 1.082 271 M CB -0.361 32.231 32.600 -0.014 0.000 1.388 271 M HN 0.183 nan 8.290 nan 0.000 0.419 272 L N -0.521 120.702 121.223 0.001 0.000 2.187 272 L HA -0.203 4.096 4.340 -0.068 0.000 0.213 272 L C 2.178 179.061 176.870 0.021 0.000 1.100 272 L CA 1.712 56.558 54.840 0.010 0.000 0.765 272 L CB -0.875 41.190 42.059 0.008 0.000 0.904 272 L HN 0.500 nan 8.230 nan 0.000 0.437 273 T N -7.076 107.491 114.554 0.021 0.000 3.016 273 T HA 0.087 4.396 4.350 -0.068 0.000 0.271 273 T C 1.443 176.162 174.700 0.033 0.000 0.968 273 T CA -0.357 61.763 62.100 0.034 0.000 0.891 273 T CB 0.444 69.335 68.868 0.038 0.000 1.149 273 T HN 0.180 nan 8.240 nan 0.000 0.524 274 Q N 0.535 120.348 119.800 0.021 0.000 2.352 274 Q HA 0.510 4.809 4.340 -0.068 0.000 0.212 274 Q C 0.914 176.922 176.000 0.013 0.000 0.888 274 Q CA 0.445 56.258 55.803 0.017 0.000 0.934 274 Q CB 0.952 29.696 28.738 0.010 0.000 1.093 274 Q HN 0.588 nan 8.270 nan 0.000 0.523 275 A N 0.316 123.144 122.820 0.013 0.000 2.897 275 A HA 0.552 4.831 4.320 -0.068 0.000 0.230 275 A C -0.327 177.267 177.584 0.016 0.000 0.896 275 A CA -0.271 51.773 52.037 0.012 0.000 1.114 275 A CB 0.475 19.479 19.000 0.006 0.000 1.230 275 A HN 0.090 nan 8.150 nan 0.000 0.481 276 A N 2.389 125.223 122.820 0.024 0.000 2.540 276 A HA 0.661 4.940 4.320 -0.068 0.000 0.340 276 A C -2.154 175.452 177.584 0.036 0.000 1.424 276 A CA -1.404 50.651 52.037 0.030 0.000 0.940 276 A CB -0.270 18.752 19.000 0.037 0.000 1.149 276 A HN 0.361 nan 8.150 nan 0.000 0.505 277 P HA 0.152 nan 4.420 nan 0.000 0.265 277 P C 0.220 177.547 177.300 0.045 0.000 1.187 277 P CA 0.272 63.391 63.100 0.030 0.000 0.766 277 P CB 0.717 32.430 31.700 0.021 0.000 0.820 278 A N 3.747 126.598 122.820 0.052 0.000 2.386 278 A HA 0.343 4.622 4.320 -0.068 0.000 0.248 278 A C 0.580 178.209 177.584 0.075 0.000 1.082 278 A CA -0.500 51.587 52.037 0.082 0.000 0.789 278 A CB -0.178 18.872 19.000 0.083 0.000 1.025 278 A HN 0.569 nan 8.150 nan 0.000 0.490 279 L N 0.503 121.792 121.223 0.110 0.000 2.439 279 L HA 0.295 4.594 4.340 -0.068 0.000 0.259 279 L C 0.094 176.964 176.870 0.000 0.000 1.129 279 L CA -0.480 54.368 54.840 0.013 0.000 0.803 279 L CB 0.895 42.931 42.059 -0.038 0.000 1.161 279 L HN 0.856 nan 8.230 nan 0.000 0.462 280 D N 0.011 120.325 120.400 -0.144 0.000 2.280 280 D HA 0.475 5.074 4.640 -0.068 0.000 0.236 280 D C -1.113 175.062 176.300 -0.209 0.000 1.082 280 D CA -0.082 53.874 54.000 -0.073 0.000 0.834 280 D CB 0.671 41.447 40.800 -0.041 0.000 1.100 280 D HN 0.108 nan 8.370 nan 0.000 0.486 281 F N 1.453 121.483 119.950 0.133 0.000 2.631 281 F HA 0.656 5.142 4.527 -0.068 0.000 0.328 281 F C 0.171 176.081 175.800 0.183 0.000 1.067 281 F CA -0.625 57.480 58.000 0.175 0.000 0.969 281 F CB 2.226 41.340 39.000 0.191 0.000 1.332 281 F HN 0.384 nan 8.300 nan 0.000 0.490 282 S N 1.000 116.976 115.700 0.460 0.000 2.552 282 S HA 0.713 5.142 4.470 -0.068 0.000 0.272 282 S C -2.211 172.606 174.600 0.362 0.000 1.150 282 S CA -0.749 57.657 58.200 0.345 0.000 0.849 282 S CB 1.805 65.177 63.200 0.287 0.000 1.113 282 S HN 0.628 nan 8.310 nan 0.000 0.458 283 L N 1.716 123.106 121.223 0.278 0.000 2.372 283 L HA 0.675 4.975 4.340 -0.068 0.000 0.274 283 L C -1.083 175.905 176.870 0.195 0.000 0.988 283 L CA -0.142 54.833 54.840 0.224 0.000 0.833 283 L CB 1.392 43.559 42.059 0.180 0.000 1.236 283 L HN 0.877 nan 8.230 nan 0.000 0.410 284 K N 5.199 125.741 120.400 0.237 0.000 2.318 284 K HA 0.644 4.923 4.320 -0.068 0.000 0.249 284 K C -1.157 175.497 176.600 0.091 0.000 0.942 284 K CA -0.818 55.586 56.287 0.196 0.000 0.808 284 K CB 2.308 34.985 32.500 0.295 0.000 1.189 284 K HN 0.424 nan 8.250 nan 0.000 0.428 285 L N 2.409 123.633 121.223 0.002 0.000 2.399 285 L HA 0.369 4.669 4.340 -0.068 0.000 0.266 285 L C 0.159 177.003 176.870 -0.044 0.000 1.114 285 L CA -0.390 54.341 54.840 -0.182 0.000 0.804 285 L CB 0.204 42.186 42.059 -0.129 0.000 1.146 285 L HN 0.754 nan 8.230 nan 0.000 0.451 286 F N -0.318 119.671 119.950 0.065 0.000 2.817 286 F HA 0.787 5.273 4.527 -0.068 0.000 0.319 286 F C -0.027 175.801 175.800 0.047 0.000 1.136 286 F CA -0.845 57.196 58.000 0.070 0.000 1.177 286 F CB 0.014 39.068 39.000 0.090 0.000 1.088 286 F HN 0.336 nan 8.300 nan 0.000 0.520 287 A N 1.327 124.187 122.820 0.067 0.000 2.538 287 A HA 0.529 4.808 4.320 -0.068 0.000 0.306 287 A C -1.248 176.320 177.584 -0.027 0.000 0.999 287 A CA -0.772 51.308 52.037 0.072 0.000 0.829 287 A CB 0.769 19.874 19.000 0.175 0.000 1.143 287 A HN 0.103 nan 8.150 nan 0.000 0.378 288 K N 1.564 121.964 120.400 -0.001 0.000 3.350 288 K HA 0.480 4.759 4.320 -0.068 0.000 0.167 288 K C -0.612 175.994 176.600 0.008 0.000 1.058 288 K CA 0.246 56.526 56.287 -0.012 0.000 0.783 288 K CB 0.570 33.062 32.500 -0.013 0.000 0.872 288 K HN 0.907 nan 8.250 nan 0.000 0.561 289 E N 0.000 120.210 120.200 0.017 0.000 2.725 289 E HA 0.000 4.309 4.350 -0.068 0.000 0.291 289 E CA 0.000 56.412 56.400 0.021 0.000 0.976 289 E CB 0.000 29.716 29.700 0.027 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440