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 3nga_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 G N 3.054 111.872 108.800 0.029 0.000 2.819 3 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.682 3 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.682 3 G C -3.099 171.838 174.900 0.063 0.000 1.481 3 G CA -0.510 44.612 45.100 0.037 0.000 0.904 3 G HN 0.306 nan 8.290 nan 0.000 0.563 4 P HA 0.371 nan 4.420 nan 0.000 0.269 4 P C 0.407 177.822 177.300 0.193 0.000 1.215 4 P CA -0.276 62.930 63.100 0.176 0.000 0.780 4 P CB 0.821 32.658 31.700 0.229 0.000 0.898 5 V N 4.732 124.796 119.914 0.250 0.000 2.555 5 V HA 0.133 4.251 4.120 -0.002 0.000 0.286 5 V C -1.470 174.835 176.094 0.353 0.000 1.044 5 V CA -1.142 61.286 62.300 0.214 0.000 1.026 5 V CB 0.145 32.029 31.823 0.102 0.000 0.981 5 V HN 0.640 nan 8.190 nan 0.000 0.480 6 P HA 0.213 nan 4.420 nan 0.000 0.272 6 P C -0.589 176.926 177.300 0.359 0.000 1.230 6 P CA -0.136 63.116 63.100 0.254 0.000 0.788 6 P CB 1.001 32.782 31.700 0.134 0.000 0.949 7 S N 0.469 116.394 115.700 0.374 0.000 2.546 7 S HA 0.612 5.081 4.470 -0.002 0.000 0.274 7 S C -0.939 173.852 174.600 0.319 0.000 1.121 7 S CA -0.792 57.664 58.200 0.427 0.000 0.887 7 S CB 1.165 64.756 63.200 0.653 0.000 1.094 7 S HN 0.350 nan 8.310 nan 0.000 0.474 8 R N 1.398 122.071 120.500 0.288 0.000 2.750 8 R HA 0.727 5.066 4.340 -0.002 0.000 0.281 8 R C -0.432 176.000 176.300 0.220 0.000 0.972 8 R CA -0.768 55.496 56.100 0.274 0.000 0.912 8 R CB 1.827 32.253 30.300 0.211 0.000 1.187 8 R HN 0.753 nan 8.270 nan 0.000 0.464 9 A N 1.696 124.600 122.820 0.140 0.000 2.462 9 A HA 0.104 4.423 4.320 -0.002 0.000 0.243 9 A C 0.774 178.410 177.584 0.086 0.000 1.076 9 A CA 0.010 52.035 52.037 -0.021 0.000 0.773 9 A CB 0.361 19.150 19.000 -0.352 0.000 1.010 9 A HN 0.837 nan 8.150 nan 0.000 0.493 10 R N 0.664 121.207 120.500 0.072 0.000 2.193 10 R HA 0.095 4.433 4.340 -0.002 0.000 0.213 10 R C 0.083 176.391 176.300 0.013 0.000 1.055 10 R CA 0.786 56.917 56.100 0.053 0.000 0.995 10 R CB 0.039 30.362 30.300 0.038 0.000 0.893 10 R HN 0.485 nan 8.270 nan 0.000 0.459 11 V N -0.493 119.415 119.914 -0.009 0.000 3.007 11 V HA 0.162 4.280 4.120 -0.002 0.000 0.311 11 V C -1.034 175.049 176.094 -0.020 0.000 1.120 11 V CA -0.877 61.315 62.300 -0.179 0.000 0.980 11 V CB 1.476 33.062 31.823 -0.394 0.000 1.033 11 V HN 0.456 nan 8.190 nan 0.000 0.429 12 Y N 1.915 122.277 120.300 0.104 0.000 3.721 12 Y HA -0.279 4.269 4.550 -0.003 0.000 0.218 12 Y C 1.624 177.723 175.900 0.330 0.000 1.188 12 Y CA 1.076 59.258 58.100 0.136 0.000 1.607 12 Y CB -2.690 35.721 38.460 -0.082 0.000 1.496 12 Y HN 0.775 nan 8.280 nan 0.000 0.626 13 T N -1.169 113.619 114.554 0.390 0.000 2.652 13 T HA -0.187 4.161 4.350 -0.002 0.000 0.267 13 T C 1.117 176.037 174.700 0.366 0.000 1.039 13 T CA 1.818 64.175 62.100 0.427 0.000 1.153 13 T CB -0.044 68.991 68.868 0.279 0.000 0.863 13 T HN 0.502 nan 8.240 nan 0.000 0.428 14 D N 1.330 121.859 120.400 0.214 0.000 2.501 14 D HA 0.180 4.818 4.640 -0.002 0.000 0.226 14 D C 2.005 178.272 176.300 -0.055 0.000 1.198 14 D CA 0.082 54.082 54.000 -0.001 0.000 0.830 14 D CB 0.324 41.051 40.800 -0.121 0.000 1.014 14 D HN 0.389 nan 8.370 nan 0.000 0.496 15 V N -0.819 119.188 119.914 0.155 0.000 2.392 15 V HA -0.257 3.861 4.120 -0.002 0.000 0.249 15 V C 1.758 177.899 176.094 0.079 0.000 1.059 15 V CA 1.454 63.845 62.300 0.152 0.000 1.051 15 V CB -0.491 31.427 31.823 0.159 0.000 0.658 15 V HN 0.042 nan 8.190 nan 0.000 0.455 16 N N 0.777 119.519 118.700 0.071 0.000 2.250 16 N HA -0.075 4.663 4.740 -0.002 0.000 0.181 16 N C 1.918 177.434 175.510 0.010 0.000 1.017 16 N CA 1.950 55.051 53.050 0.086 0.000 0.866 16 N CB -0.616 37.851 38.487 -0.033 0.000 0.985 16 N HN 0.629 nan 8.380 nan 0.000 0.429 17 T N 0.015 114.480 114.554 -0.149 0.000 2.833 17 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 17 T C 1.079 175.758 174.700 -0.036 0.000 1.054 17 T CA 1.197 63.192 62.100 -0.175 0.000 1.135 17 T CB -0.338 68.337 68.868 -0.321 0.000 0.869 17 T HN 0.523 nan 8.240 nan 0.000 0.466 18 H N 0.013 119.151 119.070 0.113 0.000 2.533 18 H HA 0.294 4.848 4.556 -0.002 0.000 0.271 18 H C 0.851 176.232 175.328 0.089 0.000 1.000 18 H CA -0.239 55.864 56.048 0.091 0.000 1.149 18 H CB 0.308 30.108 29.762 0.063 0.000 1.375 18 H HN 0.115 nan 8.280 nan 0.000 0.582 19 R N 1.276 121.913 120.500 0.228 0.000 2.787 19 R HA 0.278 4.617 4.340 -0.002 0.000 0.271 19 R C -2.454 173.980 176.300 0.223 0.000 0.993 19 R CA -2.125 54.070 56.100 0.158 0.000 0.993 19 R CB 0.714 31.031 30.300 0.027 0.000 1.155 19 R HN 0.029 nan 8.270 nan 0.000 0.486 20 P HA -0.015 nan 4.420 nan 0.000 0.269 20 P C -0.135 177.072 177.300 -0.155 0.000 1.209 20 P CA -0.066 63.050 63.100 0.027 0.000 0.776 20 P CB 0.642 32.340 31.700 -0.002 0.000 0.876 21 R N 3.181 123.480 120.500 -0.336 0.000 2.139 21 R HA -0.214 4.124 4.340 -0.002 0.000 0.243 21 R C 1.564 177.248 176.300 -1.026 0.000 1.145 21 R CA 2.001 57.481 56.100 -1.033 0.000 0.976 21 R CB -0.790 29.069 30.300 -0.735 0.000 0.866 21 R HN 0.529 nan 8.270 nan 0.000 0.449 22 E N 0.018 119.932 120.200 -0.477 0.000 2.209 22 E HA -0.285 4.063 4.350 -0.002 0.000 0.196 22 E C 1.654 178.096 176.600 -0.263 0.000 0.993 22 E CA 1.258 57.477 56.400 -0.303 0.000 0.819 22 E CB -0.669 28.953 29.700 -0.130 0.000 0.745 22 E HN 0.637 nan 8.360 nan 0.000 0.477 23 Y N 1.789 121.876 120.300 -0.356 0.000 2.145 23 Y HA -0.204 4.344 4.550 -0.003 0.000 0.286 23 Y C 2.004 177.776 175.900 -0.214 0.000 1.145 23 Y CA 2.304 60.311 58.100 -0.155 0.000 1.148 23 Y CB -0.200 38.277 38.460 0.027 0.000 0.981 23 Y HN 0.268 nan 8.280 nan 0.000 0.507 24 W N -1.583 119.555 121.300 -0.270 0.000 2.975 24 W HA 0.254 4.912 4.660 -0.002 0.000 0.316 24 W C -0.009 176.143 176.519 -0.612 0.000 1.131 24 W CA 0.247 57.046 57.345 -0.910 0.000 1.624 24 W CB -0.506 28.688 29.460 -0.444 0.000 1.038 24 W HN 0.029 nan 8.180 nan 0.000 0.571 25 D N 2.400 122.451 120.400 -0.582 0.000 2.688 25 D HA -0.014 4.625 4.640 -0.002 0.000 0.228 25 D C 1.284 177.408 176.300 -0.292 0.000 1.116 25 D CA -0.511 53.228 54.000 -0.436 0.000 1.023 25 D CB -0.636 39.787 40.800 -0.627 0.000 1.100 25 D HN 0.261 nan 8.370 nan 0.000 0.487 26 Y N 0.161 120.389 120.300 -0.121 0.000 2.403 26 Y HA -0.056 4.492 4.550 -0.002 0.000 0.291 26 Y C 1.519 177.449 175.900 0.050 0.000 1.143 26 Y CA 0.787 58.876 58.100 -0.018 0.000 1.257 26 Y CB -0.578 37.929 38.460 0.080 0.000 0.984 26 Y HN 0.167 nan 8.280 nan 0.000 0.550 27 E N 0.741 120.817 120.200 -0.207 0.000 2.268 27 E HA -0.151 4.197 4.350 -0.002 0.000 0.195 27 E C 2.166 178.763 176.600 -0.005 0.000 0.995 27 E CA 1.317 57.686 56.400 -0.051 0.000 0.836 27 E CB -0.153 29.454 29.700 -0.154 0.000 0.763 27 E HN 0.648 nan 8.360 nan 0.000 0.491 28 S N -0.049 115.622 115.700 -0.048 0.000 2.527 28 S HA -0.096 4.373 4.470 -0.002 0.000 0.222 28 S C 0.663 175.262 174.600 -0.001 0.000 0.985 28 S CA -0.166 58.007 58.200 -0.045 0.000 0.921 28 S CB -0.186 62.952 63.200 -0.104 0.000 0.772 28 S HN 0.261 nan 8.310 nan 0.000 0.529 29 H N 1.590 120.636 119.070 -0.040 0.000 3.004 29 H HA 0.387 4.941 4.556 -0.002 0.000 0.316 29 H C -0.658 174.652 175.328 -0.029 0.000 1.014 29 H CA 0.112 56.139 56.048 -0.035 0.000 1.454 29 H CB 0.520 30.277 29.762 -0.008 0.000 1.472 29 H HN 0.063 nan 8.280 nan 0.000 0.571 30 V N 7.235 126.789 119.914 -0.600 0.000 2.406 30 V HA 0.142 4.260 4.120 -0.002 0.000 0.272 30 V C -0.154 175.535 176.094 -0.676 0.000 1.043 30 V CA -0.597 61.439 62.300 -0.440 0.000 0.915 30 V CB 1.168 32.838 31.823 -0.254 0.000 0.988 30 V HN 0.568 nan 8.190 nan 0.000 0.466 31 V N 5.215 124.864 119.914 -0.441 0.000 2.481 31 V HA 0.396 4.514 4.120 -0.002 0.000 0.286 31 V C 0.124 175.897 176.094 -0.536 0.000 1.042 31 V CA -0.662 61.305 62.300 -0.555 0.000 0.928 31 V CB 1.671 33.060 31.823 -0.724 0.000 0.986 31 V HN 0.810 nan 8.190 nan 0.000 0.462 32 E N 3.687 123.595 120.200 -0.487 0.000 2.114 32 E HA 0.244 4.592 4.350 -0.002 0.000 0.266 32 E C -1.483 174.938 176.600 -0.298 0.000 0.896 32 E CA -0.262 55.972 56.400 -0.278 0.000 0.750 32 E CB 1.426 31.041 29.700 -0.142 0.000 1.121 32 E HN 0.628 nan 8.360 nan 0.000 0.413 33 W N 1.907 123.208 121.300 0.001 0.000 2.331 33 W HA 0.410 5.069 4.660 -0.002 0.000 0.306 33 W C 1.105 177.636 176.519 0.020 0.000 1.162 33 W CA -0.530 56.822 57.345 0.011 0.000 1.232 33 W CB 0.901 30.367 29.460 0.011 0.000 1.235 33 W HN 0.513 nan 8.180 nan 0.000 0.479 34 G N 2.191 111.129 108.800 0.230 0.000 2.611 34 G HA2 0.048 4.007 3.960 -0.002 0.000 0.273 34 G HA3 0.048 4.007 3.960 -0.002 0.000 0.273 34 G C -0.598 174.418 174.900 0.193 0.000 1.305 34 G CA -0.668 44.540 45.100 0.180 0.000 1.010 34 G HN 0.440 nan 8.290 nan 0.000 0.509 35 N N -0.710 118.076 118.700 0.144 0.000 2.426 35 N HA 0.079 4.817 4.740 -0.002 0.000 0.275 35 N C 0.919 176.521 175.510 0.155 0.000 1.019 35 N CA -0.346 52.773 53.050 0.114 0.000 0.941 35 N CB 1.794 40.319 38.487 0.063 0.000 1.123 35 N HN 0.583 nan 8.380 nan 0.000 0.486 36 Q N 1.859 121.750 119.800 0.152 0.000 2.437 36 Q HA -0.092 4.246 4.340 -0.002 0.000 0.210 36 Q C -0.104 175.993 176.000 0.162 0.000 0.972 36 Q CA 1.038 56.965 55.803 0.207 0.000 0.903 36 Q CB 0.293 29.104 28.738 0.122 0.000 0.967 36 Q HN 0.577 nan 8.270 nan 0.000 0.486 37 D N 0.450 120.891 120.400 0.068 0.000 2.309 37 D HA -0.139 4.499 4.640 -0.002 0.000 0.212 37 D C 0.805 177.068 176.300 -0.061 0.000 0.968 37 D CA 0.892 54.897 54.000 0.009 0.000 0.882 37 D CB -0.081 40.717 40.800 -0.003 0.000 0.918 37 D HN 0.295 nan 8.370 nan 0.000 0.503 38 D N -1.331 118.985 120.400 -0.140 0.000 2.348 38 D HA -0.075 4.564 4.640 -0.002 0.000 0.216 38 D C -0.431 175.440 176.300 -0.715 0.000 0.970 38 D CA 0.537 54.290 54.000 -0.412 0.000 0.889 38 D CB 0.188 40.681 40.800 -0.512 0.000 0.912 38 D HN 0.199 nan 8.370 nan 0.000 0.524 39 Y N 0.210 120.515 120.300 0.009 0.000 2.376 39 Y HA 0.484 5.033 4.550 -0.002 0.000 0.340 39 Y C -0.071 175.827 175.900 -0.003 0.000 0.965 39 Y CA -0.971 57.135 58.100 0.010 0.000 1.078 39 Y CB 1.527 39.998 38.460 0.019 0.000 1.193 39 Y HN -0.347 nan 8.280 nan 0.000 0.452 40 Q N 3.177 123.049 119.800 0.120 0.000 2.333 40 Q HA 0.517 4.855 4.340 -0.002 0.000 0.268 40 Q C -1.231 174.812 176.000 0.072 0.000 1.007 40 Q CA -0.633 55.206 55.803 0.061 0.000 0.810 40 Q CB 1.260 30.015 28.738 0.029 0.000 1.264 40 Q HN 0.671 nan 8.270 nan 0.000 0.452 41 L N 3.391 124.632 121.223 0.030 0.000 2.410 41 L HA 0.074 4.413 4.340 -0.002 0.000 0.273 41 L C 0.790 177.702 176.870 0.071 0.000 1.152 41 L CA -0.239 54.620 54.840 0.031 0.000 0.855 41 L CB 0.555 42.536 42.059 -0.129 0.000 1.129 41 L HN 0.588 nan 8.230 nan 0.000 0.463 42 V N 2.797 122.780 119.914 0.117 0.000 2.521 42 V HA 0.117 4.235 4.120 -0.002 0.000 0.239 42 V C 0.536 176.708 176.094 0.129 0.000 1.053 42 V CA 0.843 63.202 62.300 0.099 0.000 1.073 42 V CB -0.059 31.807 31.823 0.072 0.000 0.746 42 V HN 1.000 nan 8.190 nan 0.000 0.476 43 R N -0.051 120.564 120.500 0.191 0.000 2.690 43 R HA 0.477 4.816 4.340 -0.002 0.000 0.269 43 R C -1.101 175.331 176.300 0.219 0.000 1.037 43 R CA -0.877 55.337 56.100 0.189 0.000 0.877 43 R CB 1.549 31.908 30.300 0.098 0.000 1.255 43 R HN -0.015 nan 8.270 nan 0.000 0.467 44 K N 1.587 122.034 120.400 0.077 0.000 2.339 44 K HA 0.224 4.543 4.320 -0.002 0.000 0.286 44 K C 0.150 176.638 176.600 -0.187 0.000 1.050 44 K CA -0.274 55.821 56.287 -0.320 0.000 0.956 44 K CB 0.771 33.069 32.500 -0.337 0.000 0.990 44 K HN 0.687 nan 8.250 nan 0.000 0.475 45 L N 2.421 123.515 121.223 -0.214 0.000 2.357 45 L HA 0.326 4.665 4.340 -0.002 0.000 0.211 45 L C 1.000 177.814 176.870 -0.092 0.000 1.075 45 L CA 0.311 55.100 54.840 -0.085 0.000 0.830 45 L CB 0.357 42.407 42.059 -0.015 0.000 0.996 45 L HN 0.903 nan 8.230 nan 0.000 0.467 46 G N -0.050 108.652 108.800 -0.163 0.000 2.338 46 G HA2 0.373 4.332 3.960 -0.002 0.000 0.295 46 G HA3 0.373 4.332 3.960 -0.002 0.000 0.295 46 G C -1.899 172.905 174.900 -0.160 0.000 1.461 46 G CA -0.804 44.219 45.100 -0.128 0.000 0.817 46 G HN 0.006 nan 8.290 nan 0.000 0.556 47 R N -0.255 120.170 120.500 -0.124 0.000 2.599 47 R HA 0.769 5.108 4.340 -0.002 0.000 0.295 47 R C 0.272 176.507 176.300 -0.110 0.000 0.963 47 R CA 0.041 56.077 56.100 -0.105 0.000 0.883 47 R CB 1.720 31.969 30.300 -0.084 0.000 1.171 47 R HN 1.067 nan 8.270 nan 0.000 0.450 48 G N 1.419 110.160 108.800 -0.099 0.000 2.820 48 G HA2 0.192 4.151 3.960 -0.002 0.000 0.291 48 G HA3 0.192 4.151 3.960 -0.002 0.000 0.291 48 G C -0.281 174.501 174.900 -0.197 0.000 1.323 48 G CA -0.718 44.294 45.100 -0.147 0.000 1.055 48 G HN 0.644 nan 8.290 nan 0.000 0.520 49 K N -1.316 118.862 120.400 -0.369 0.000 2.057 49 K HA -0.070 4.249 4.320 -0.002 0.000 0.207 49 K C 0.528 176.761 176.600 -0.612 0.000 1.049 49 K CA 1.576 57.488 56.287 -0.626 0.000 0.931 49 K CB -0.162 31.682 32.500 -1.094 0.000 0.714 49 K HN 0.604 nan 8.250 nan 0.000 0.440 50 Y N -1.132 119.181 120.300 0.021 0.000 2.768 50 Y HA 0.273 4.821 4.550 -0.002 0.000 0.249 50 Y C -0.309 175.625 175.900 0.057 0.000 1.146 50 Y CA -0.933 57.190 58.100 0.039 0.000 1.171 50 Y CB 0.398 38.883 38.460 0.043 0.000 1.249 50 Y HN -0.129 nan 8.280 nan 0.000 0.567 51 S N -0.716 115.053 115.700 0.115 0.000 2.565 51 S HA 0.583 5.052 4.470 -0.002 0.000 0.269 51 S C -1.420 173.225 174.600 0.076 0.000 1.153 51 S CA -0.943 57.334 58.200 0.128 0.000 0.835 51 S CB 2.581 65.876 63.200 0.158 0.000 1.122 51 S HN 0.199 nan 8.310 nan 0.000 0.462 52 E N 0.980 121.251 120.200 0.117 0.000 2.199 52 E HA 0.554 4.902 4.350 -0.002 0.000 0.265 52 E C -1.237 175.393 176.600 0.049 0.000 0.882 52 E CA -0.868 55.558 56.400 0.043 0.000 0.759 52 E CB 2.232 32.031 29.700 0.165 0.000 1.148 52 E HN 0.496 nan 8.360 nan 0.000 0.412 53 V N 4.225 124.055 119.914 -0.140 0.000 2.435 53 V HA 0.456 4.574 4.120 -0.002 0.000 0.290 53 V C -0.629 175.301 176.094 -0.273 0.000 1.030 53 V CA -0.512 61.763 62.300 -0.042 0.000 0.881 53 V CB 0.442 32.278 31.823 0.022 0.000 0.983 53 V HN 0.515 nan 8.190 nan 0.000 0.445 54 F N 1.646 121.649 119.950 0.087 0.000 2.563 54 F HA 0.479 5.004 4.527 -0.002 0.000 0.316 54 F C 0.310 176.163 175.800 0.088 0.000 1.076 54 F CA -0.733 57.314 58.000 0.078 0.000 0.921 54 F CB 1.788 40.830 39.000 0.069 0.000 1.209 54 F HN 0.470 nan 8.300 nan 0.000 0.462 55 E N 1.780 122.127 120.200 0.245 0.000 2.313 55 E HA 0.663 5.011 4.350 -0.002 0.000 0.276 55 E C -1.131 175.572 176.600 0.172 0.000 1.031 55 E CA -0.308 56.194 56.400 0.169 0.000 0.857 55 E CB 1.073 30.831 29.700 0.097 0.000 1.040 55 E HN 0.754 nan 8.360 nan 0.000 0.408 56 A N 4.185 127.087 122.820 0.136 0.000 2.530 56 A HA 0.670 4.988 4.320 -0.002 0.000 0.288 56 A C -1.456 176.200 177.584 0.121 0.000 1.172 56 A CA -0.821 51.299 52.037 0.139 0.000 0.733 56 A CB 1.235 20.338 19.000 0.172 0.000 1.320 56 A HN 0.656 nan 8.150 nan 0.000 0.419 57 I N 0.698 121.348 120.570 0.133 0.000 2.498 57 I HA 0.372 4.541 4.170 -0.002 0.000 0.290 57 I C -0.617 175.576 176.117 0.128 0.000 1.032 57 I CA -0.517 60.846 61.300 0.105 0.000 1.073 57 I CB 1.629 39.658 38.000 0.048 0.000 1.251 57 I HN 0.617 nan 8.210 nan 0.000 0.426 58 N N 7.538 126.310 118.700 0.119 0.000 2.405 58 N HA 0.112 4.851 4.740 -0.002 0.000 0.260 58 N C 1.104 176.563 175.510 -0.084 0.000 1.152 58 N CA -0.072 52.957 53.050 -0.035 0.000 0.948 58 N CB 0.736 39.248 38.487 0.042 0.000 1.111 58 N HN 0.763 nan 8.380 nan 0.000 0.485 59 I N 1.499 121.984 120.570 -0.141 0.000 2.614 59 I HA -0.136 4.033 4.170 -0.002 0.000 0.258 59 I C 1.679 177.748 176.117 -0.082 0.000 1.189 59 I CA 1.279 62.525 61.300 -0.090 0.000 1.462 59 I CB -0.482 37.468 38.000 -0.083 0.000 1.092 59 I HN 0.454 nan 8.210 nan 0.000 0.442 60 T N -0.010 114.478 114.554 -0.110 0.000 2.985 60 T HA -0.024 4.324 4.350 -0.002 0.000 0.266 60 T C 1.263 175.937 174.700 -0.044 0.000 1.076 60 T CA 1.214 63.267 62.100 -0.077 0.000 1.135 60 T CB -0.415 68.397 68.868 -0.093 0.000 0.890 60 T HN 0.671 nan 8.240 nan 0.000 0.480 61 N N -0.163 118.517 118.700 -0.033 0.000 2.116 61 N HA 0.157 4.896 4.740 -0.002 0.000 0.230 61 N C 0.008 175.519 175.510 0.002 0.000 1.326 61 N CA -0.104 52.940 53.050 -0.009 0.000 0.867 61 N CB -0.953 37.535 38.487 0.002 0.000 1.174 61 N HN 0.499 nan 8.380 nan 0.000 0.506 62 N N -0.098 118.601 118.700 -0.001 0.000 2.753 62 N HA -0.203 4.536 4.740 -0.002 0.000 0.251 62 N C -1.271 174.253 175.510 0.024 0.000 1.097 62 N CA 0.942 53.998 53.050 0.009 0.000 0.786 62 N CB -0.918 37.573 38.487 0.006 0.000 1.137 62 N HN 0.545 nan 8.380 nan 0.000 0.566 63 E N 1.147 121.370 120.200 0.039 0.000 2.354 63 E HA 0.114 4.462 4.350 -0.002 0.000 0.269 63 E C 0.201 176.841 176.600 0.068 0.000 1.036 63 E CA -0.199 56.236 56.400 0.059 0.000 0.876 63 E CB 0.824 30.572 29.700 0.081 0.000 1.009 63 E HN 0.088 nan 8.360 nan 0.000 0.416 64 K N 2.819 123.244 120.400 0.042 0.000 2.297 64 K HA 0.221 4.540 4.320 -0.002 0.000 0.286 64 K C -0.494 176.148 176.600 0.069 0.000 1.053 64 K CA -0.351 55.930 56.287 -0.011 0.000 0.940 64 K CB 0.541 32.946 32.500 -0.159 0.000 1.019 64 K HN 0.364 nan 8.250 nan 0.000 0.475 65 V N 0.414 120.391 119.914 0.105 0.000 3.156 65 V HA 0.641 4.759 4.120 -0.002 0.000 0.311 65 V C -1.000 175.203 176.094 0.183 0.000 1.208 65 V CA -0.991 61.413 62.300 0.172 0.000 1.063 65 V CB 1.930 33.848 31.823 0.158 0.000 1.098 65 V HN 0.377 nan 8.190 nan 0.000 0.452 66 V N 0.708 120.753 119.914 0.219 0.000 2.540 66 V HA 0.603 4.721 4.120 -0.002 0.000 0.302 66 V C -0.567 175.663 176.094 0.227 0.000 1.035 66 V CA -0.428 62.018 62.300 0.243 0.000 0.873 66 V CB 1.912 33.896 31.823 0.268 0.000 0.992 66 V HN 0.776 nan 8.190 nan 0.000 0.428 67 V N 5.210 125.255 119.914 0.219 0.000 2.357 67 V HA 0.424 4.542 4.120 -0.002 0.000 0.284 67 V C 0.054 176.328 176.094 0.301 0.000 1.018 67 V CA -0.806 61.603 62.300 0.182 0.000 0.841 67 V CB 1.538 33.414 31.823 0.088 0.000 0.991 67 V HN 0.810 nan 8.190 nan 0.000 0.437 68 K N 6.196 126.781 120.400 0.308 0.000 2.300 68 K HA 0.489 4.808 4.320 -0.002 0.000 0.264 68 K C -0.617 176.140 176.600 0.262 0.000 1.083 68 K CA -0.471 56.005 56.287 0.315 0.000 0.958 68 K CB 0.449 33.200 32.500 0.418 0.000 1.318 68 K HN 0.652 nan 8.250 nan 0.000 0.448 69 I N 6.280 127.013 120.570 0.272 0.000 2.379 69 I HA 0.078 4.247 4.170 -0.002 0.000 0.290 69 I C 0.127 176.360 176.117 0.194 0.000 1.063 69 I CA -0.479 60.949 61.300 0.214 0.000 1.351 69 I CB 0.537 38.671 38.000 0.223 0.000 1.410 69 I HN 0.409 nan 8.210 nan 0.000 0.505 70 L N 7.390 128.715 121.223 0.170 0.000 2.349 70 L HA 0.275 4.613 4.340 -0.002 0.000 0.275 70 L C 0.424 177.377 176.870 0.138 0.000 1.115 70 L CA -0.425 54.514 54.840 0.166 0.000 0.820 70 L CB 0.367 42.526 42.059 0.166 0.000 1.135 70 L HN 0.538 nan 8.230 nan 0.000 0.445 71 K N 3.278 123.770 120.400 0.153 0.000 2.126 71 K HA 0.300 4.618 4.320 -0.002 0.000 0.257 71 K C -2.284 174.383 176.600 0.112 0.000 1.007 71 K CA -1.554 54.811 56.287 0.129 0.000 0.928 71 K CB 0.318 32.906 32.500 0.148 0.000 1.013 71 K HN 0.281 nan 8.250 nan 0.000 0.473 72 P HA -0.036 nan 4.420 nan 0.000 0.267 72 P C -1.141 176.195 177.300 0.059 0.000 1.209 72 P CA -0.149 62.987 63.100 0.060 0.000 0.763 72 P CB 0.497 32.223 31.700 0.042 0.000 0.816 73 V N 0.267 120.206 119.914 0.041 0.000 3.159 73 V HA 0.506 4.624 4.120 -0.002 0.000 0.308 73 V C -0.229 175.878 176.094 0.023 0.000 1.190 73 V CA -1.623 60.679 62.300 0.003 0.000 1.037 73 V CB 1.752 33.544 31.823 -0.053 0.000 1.060 73 V HN 0.204 nan 8.190 nan 0.000 0.437 74 K N 0.757 121.167 120.400 0.017 0.000 2.524 74 K HA 0.051 4.370 4.320 -0.002 0.000 0.279 74 K C 0.632 177.278 176.600 0.077 0.000 0.993 74 K CA 0.100 56.414 56.287 0.046 0.000 1.030 74 K CB 0.430 32.960 32.500 0.050 0.000 0.891 74 K HN 0.624 nan 8.250 nan 0.000 0.488 75 K N 2.350 122.807 120.400 0.094 0.000 2.152 75 K HA -0.188 4.130 4.320 -0.002 0.000 0.206 75 K C 1.656 178.357 176.600 0.167 0.000 1.048 75 K CA 1.384 57.751 56.287 0.133 0.000 0.933 75 K CB -0.017 32.560 32.500 0.128 0.000 0.721 75 K HN 0.403 nan 8.250 nan 0.000 0.447 76 K N 0.944 121.445 120.400 0.169 0.000 2.020 76 K HA -0.220 4.099 4.320 -0.002 0.000 0.212 76 K C 2.042 178.801 176.600 0.265 0.000 1.050 76 K CA 1.731 58.173 56.287 0.259 0.000 0.929 76 K CB -0.038 32.592 32.500 0.218 0.000 0.714 76 K HN 0.020 nan 8.250 nan 0.000 0.443 77 K N 0.403 120.886 120.400 0.138 0.000 2.097 77 K HA -0.077 4.241 4.320 -0.002 0.000 0.205 77 K C 2.117 178.738 176.600 0.034 0.000 1.050 77 K CA 1.161 57.473 56.287 0.041 0.000 0.938 77 K CB -0.019 32.477 32.500 -0.007 0.000 0.718 77 K HN 0.149 nan 8.250 nan 0.000 0.442 78 I N 0.942 121.569 120.570 0.095 0.000 2.202 78 I HA -0.281 3.887 4.170 -0.002 0.000 0.242 78 I C 2.129 178.317 176.117 0.119 0.000 1.091 78 I CA 1.300 62.678 61.300 0.131 0.000 1.368 78 I CB -0.122 38.003 38.000 0.209 0.000 1.058 78 I HN 0.082 nan 8.210 nan 0.000 0.410 79 K N 0.270 120.766 120.400 0.161 0.000 2.147 79 K HA -0.208 4.111 4.320 -0.002 0.000 0.205 79 K C 2.267 178.918 176.600 0.085 0.000 1.049 79 K CA 1.157 57.557 56.287 0.188 0.000 0.936 79 K CB -0.174 32.504 32.500 0.296 0.000 0.722 79 K HN 0.229 nan 8.250 nan 0.000 0.446 80 R N 1.444 121.885 120.500 -0.099 0.000 2.062 80 R HA -0.176 4.162 4.340 -0.002 0.000 0.231 80 R C 2.205 178.385 176.300 -0.200 0.000 1.136 80 R CA 1.793 57.598 56.100 -0.491 0.000 0.948 80 R CB -0.077 29.724 30.300 -0.831 0.000 0.845 80 R HN 0.192 nan 8.270 nan 0.000 0.430 81 E N 0.305 120.452 120.200 -0.089 0.000 2.058 81 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 81 E C 1.998 178.590 176.600 -0.013 0.000 0.997 81 E CA 1.760 58.160 56.400 0.001 0.000 0.801 81 E CB -0.109 29.639 29.700 0.081 0.000 0.746 81 E HN 0.413 nan 8.360 nan 0.000 0.450 82 I N 0.482 121.036 120.570 -0.028 0.000 2.142 82 I HA -0.268 3.900 4.170 -0.002 0.000 0.240 82 I C 2.604 178.620 176.117 -0.167 0.000 1.078 82 I CA 1.217 62.468 61.300 -0.081 0.000 1.343 82 I CB -0.286 37.674 38.000 -0.067 0.000 1.046 82 I HN 0.055 nan 8.210 nan 0.000 0.405 83 K N 1.579 121.858 120.400 -0.202 0.000 2.032 83 K HA -0.143 4.176 4.320 -0.002 0.000 0.209 83 K C 1.869 178.367 176.600 -0.169 0.000 1.048 83 K CA 1.684 57.805 56.287 -0.277 0.000 0.927 83 K CB -0.447 31.960 32.500 -0.156 0.000 0.712 83 K HN 0.254 nan 8.250 nan 0.000 0.441 84 I N 0.236 120.719 120.570 -0.145 0.000 2.163 84 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 84 I C 2.105 178.037 176.117 -0.308 0.000 1.085 84 I CA 1.208 62.347 61.300 -0.268 0.000 1.347 84 I CB -0.232 37.589 38.000 -0.299 0.000 1.044 84 I HN 0.131 nan 8.210 nan 0.000 0.408 85 L N 0.204 121.277 121.223 -0.250 0.000 2.083 85 L HA -0.218 4.120 4.340 -0.002 0.000 0.209 85 L C 2.494 179.244 176.870 -0.200 0.000 1.083 85 L CA 1.457 56.142 54.840 -0.259 0.000 0.752 85 L CB -0.514 41.479 42.059 -0.109 0.000 0.899 85 L HN 0.265 nan 8.230 nan 0.000 0.433 86 E N -0.254 119.841 120.200 -0.175 0.000 2.072 86 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 86 E C 1.896 178.435 176.600 -0.101 0.000 0.985 86 E CA 0.933 57.252 56.400 -0.134 0.000 0.801 86 E CB -0.080 29.530 29.700 -0.151 0.000 0.750 86 E HN 0.459 nan 8.360 nan 0.000 0.452 87 N N 0.795 119.414 118.700 -0.134 0.000 2.166 87 N HA -0.123 4.615 4.740 -0.002 0.000 0.186 87 N C 1.721 177.234 175.510 0.003 0.000 1.019 87 N CA 0.964 53.979 53.050 -0.059 0.000 0.856 87 N CB -0.082 38.292 38.487 -0.189 0.000 0.993 87 N HN 0.179 nan 8.380 nan 0.000 0.426 88 L N 0.026 121.191 121.223 -0.097 0.000 2.567 88 L HA 0.147 4.486 4.340 -0.002 0.000 0.225 88 L C 0.930 177.809 176.870 0.016 0.000 1.119 88 L CA -0.213 54.623 54.840 -0.008 0.000 0.871 88 L CB -0.005 41.875 42.059 -0.299 0.000 1.036 88 L HN -0.004 nan 8.230 nan 0.000 0.459 89 R N 0.961 121.433 120.500 -0.047 0.000 2.504 89 R HA 0.126 4.465 4.340 -0.002 0.000 0.291 89 R C 1.137 177.416 176.300 -0.035 0.000 0.974 89 R CA 1.163 57.234 56.100 -0.048 0.000 1.077 89 R CB 0.127 30.399 30.300 -0.047 0.000 0.926 89 R HN 0.316 nan 8.270 nan 0.000 0.407 90 G N 2.286 111.043 108.800 -0.072 0.000 2.195 90 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.246 90 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.246 90 G C 0.371 175.135 174.900 -0.227 0.000 0.984 90 G CA -0.183 44.857 45.100 -0.100 0.000 0.633 90 G HN 0.959 nan 8.290 nan 0.000 0.525 91 G N 0.810 109.390 108.800 -0.366 0.000 2.569 91 G HA2 0.563 4.522 3.960 -0.002 0.000 0.249 91 G HA3 0.563 4.522 3.960 -0.002 0.000 0.249 91 G C -1.608 172.940 174.900 -0.586 0.000 1.216 91 G CA -0.355 44.165 45.100 -0.968 0.000 0.845 91 G HN 0.263 nan 8.290 nan 0.000 0.568 92 P HA 0.026 nan 4.420 nan 0.000 0.262 92 P C -0.239 176.961 177.300 -0.166 0.000 1.199 92 P CA 0.007 62.937 63.100 -0.284 0.000 0.763 92 P CB 0.524 32.076 31.700 -0.247 0.000 0.790 93 N N 0.386 119.030 118.700 -0.093 0.000 2.741 93 N HA -0.130 4.609 4.740 -0.002 0.000 0.251 93 N C -0.160 175.371 175.510 0.034 0.000 1.112 93 N CA 0.947 53.981 53.050 -0.027 0.000 0.750 93 N CB -1.370 37.094 38.487 -0.037 0.000 1.119 93 N HN 0.439 nan 8.380 nan 0.000 0.561 94 I N 1.027 121.608 120.570 0.018 0.000 2.353 94 I HA 0.263 4.432 4.170 -0.002 0.000 0.293 94 I C 1.309 177.476 176.117 0.084 0.000 0.992 94 I CA -1.130 60.226 61.300 0.093 0.000 1.268 94 I CB 0.691 38.670 38.000 -0.035 0.000 1.387 94 I HN -0.019 nan 8.210 nan 0.000 0.478 95 I N 5.649 126.329 120.570 0.183 0.000 2.775 95 I HA -0.074 4.095 4.170 -0.002 0.000 0.290 95 I C 0.582 176.800 176.117 0.169 0.000 1.203 95 I CA 1.011 62.413 61.300 0.170 0.000 1.433 95 I CB 0.492 38.597 38.000 0.176 0.000 1.354 95 I HN 0.554 nan 8.210 nan 0.000 0.579 96 T N 8.648 123.305 114.554 0.172 0.000 2.743 96 T HA 0.294 4.642 4.350 -0.002 0.000 0.293 96 T C -0.359 174.447 174.700 0.176 0.000 0.945 96 T CA -0.379 61.795 62.100 0.123 0.000 1.030 96 T CB 0.477 69.388 68.868 0.071 0.000 0.912 96 T HN 0.432 nan 8.240 nan 0.000 0.483 97 L N 4.285 125.529 121.223 0.035 0.000 2.325 97 L HA 0.508 4.846 4.340 -0.002 0.000 0.284 97 L C 1.095 177.876 176.870 -0.148 0.000 1.089 97 L CA 0.067 54.784 54.840 -0.205 0.000 0.836 97 L CB -0.102 41.813 42.059 -0.241 0.000 1.184 97 L HN 0.754 nan 8.230 nan 0.000 0.444 98 A N 3.453 126.182 122.820 -0.152 0.000 1.975 98 A HA 0.152 4.470 4.320 -0.002 0.000 0.215 98 A C 0.561 178.101 177.584 -0.074 0.000 1.170 98 A CA 0.821 52.819 52.037 -0.065 0.000 0.656 98 A CB -0.170 18.828 19.000 -0.003 0.000 0.821 98 A HN 0.724 nan 8.150 nan 0.000 0.449 99 D N -2.649 117.655 120.400 -0.160 0.000 2.710 99 D HA 0.504 5.143 4.640 -0.002 0.000 0.276 99 D C -1.885 174.314 176.300 -0.169 0.000 1.267 99 D CA -0.340 53.596 54.000 -0.107 0.000 0.772 99 D CB 1.071 41.876 40.800 0.008 0.000 1.299 99 D HN 0.023 nan 8.370 nan 0.000 0.421 100 I N 1.598 122.112 120.570 -0.093 0.000 2.500 100 I HA 0.468 4.636 4.170 -0.002 0.000 0.286 100 I C -0.085 176.108 176.117 0.126 0.000 1.063 100 I CA -0.827 60.435 61.300 -0.062 0.000 1.062 100 I CB 1.728 39.575 38.000 -0.255 0.000 1.223 100 I HN 0.239 nan 8.210 nan 0.000 0.435 101 V N 2.360 122.425 119.914 0.252 0.000 3.158 101 V HA 0.729 4.847 4.120 -0.002 0.000 0.311 101 V C -0.961 175.332 176.094 0.330 0.000 1.181 101 V CA -0.839 61.643 62.300 0.304 0.000 1.054 101 V CB 2.328 34.275 31.823 0.207 0.000 1.085 101 V HN 0.735 nan 8.190 nan 0.000 0.446 102 K N 0.504 121.015 120.400 0.184 0.000 2.501 102 K HA 0.420 4.739 4.320 -0.002 0.000 0.252 102 K C -1.489 175.115 176.600 0.006 0.000 0.934 102 K CA -0.522 55.771 56.287 0.010 0.000 0.797 102 K CB 2.149 34.542 32.500 -0.179 0.000 1.270 102 K HN 1.048 nan 8.250 nan 0.000 0.431 103 D N 4.354 124.740 120.400 -0.024 0.000 2.417 103 D HA 0.081 4.720 4.640 -0.002 0.000 0.250 103 D C -1.681 174.599 176.300 -0.033 0.000 1.166 103 D CA -1.577 52.411 54.000 -0.019 0.000 0.881 103 D CB 1.348 42.130 40.800 -0.031 0.000 1.164 103 D HN 0.214 nan 8.370 nan 0.000 0.467 104 P HA -0.179 nan 4.420 nan 0.000 0.217 104 P C 1.054 178.336 177.300 -0.031 0.000 1.148 104 P CA 0.647 63.735 63.100 -0.021 0.000 0.828 104 P CB 0.241 31.936 31.700 -0.008 0.000 0.783 105 V N -0.093 119.804 119.914 -0.029 0.000 2.326 105 V HA -0.129 3.989 4.120 -0.002 0.000 0.238 105 V C 2.524 178.597 176.094 -0.035 0.000 1.038 105 V CA 2.229 64.513 62.300 -0.028 0.000 1.032 105 V CB -1.571 30.239 31.823 -0.021 0.000 0.675 105 V HN 0.208 nan 8.190 nan 0.000 0.467 106 S N -0.426 115.251 115.700 -0.037 0.000 2.453 106 S HA -0.164 4.304 4.470 -0.002 0.000 0.231 106 S C 1.310 175.874 174.600 -0.061 0.000 1.005 106 S CA 0.545 58.722 58.200 -0.039 0.000 0.949 106 S CB -0.137 63.045 63.200 -0.030 0.000 0.774 106 S HN 0.477 nan 8.310 nan 0.000 0.510 107 R N 0.161 120.610 120.500 -0.085 0.000 3.989 107 R HA -0.105 4.234 4.340 -0.002 0.000 0.377 107 R C -0.484 175.711 176.300 -0.174 0.000 1.158 107 R CA 1.227 57.242 56.100 -0.142 0.000 1.035 107 R CB -3.500 26.717 30.300 -0.138 0.000 1.557 107 R HN 0.599 nan 8.270 nan 0.000 0.551 108 T N 3.918 118.406 114.554 -0.110 0.000 2.853 108 T HA 0.294 4.642 4.350 -0.002 0.000 0.298 108 T C -1.851 172.782 174.700 -0.110 0.000 0.978 108 T CA -0.643 61.405 62.100 -0.086 0.000 1.152 108 T CB 1.336 70.189 68.868 -0.024 0.000 0.914 108 T HN 0.063 nan 8.240 nan 0.000 0.539 109 P HA 0.535 nan 4.420 nan 0.000 0.278 109 P C -1.357 176.020 177.300 0.128 0.000 1.238 109 P CA -0.633 62.430 63.100 -0.062 0.000 0.794 109 P CB 0.933 32.592 31.700 -0.068 0.000 0.955 110 A N 3.284 126.228 122.820 0.205 0.000 2.515 110 A HA 0.700 5.019 4.320 -0.002 0.000 0.298 110 A C -1.086 176.573 177.584 0.126 0.000 1.059 110 A CA -0.804 51.327 52.037 0.156 0.000 0.698 110 A CB 1.140 20.197 19.000 0.094 0.000 1.289 110 A HN 0.446 nan 8.150 nan 0.000 0.404 111 L N 1.821 123.086 121.223 0.071 0.000 2.307 111 L HA 0.598 4.937 4.340 -0.002 0.000 0.284 111 L C -0.776 175.945 176.870 -0.247 0.000 1.023 111 L CA -1.047 53.714 54.840 -0.133 0.000 0.810 111 L CB 1.731 43.697 42.059 -0.154 0.000 1.231 111 L HN 0.421 nan 8.230 nan 0.000 0.423 112 V N 3.332 122.989 119.914 -0.429 0.000 2.398 112 V HA 0.463 4.582 4.120 -0.002 0.000 0.286 112 V C -0.363 175.476 176.094 -0.424 0.000 1.026 112 V CA -0.295 61.781 62.300 -0.374 0.000 0.868 112 V CB 1.214 32.711 31.823 -0.543 0.000 0.982 112 V HN 0.402 nan 8.190 nan 0.000 0.443 113 F N 1.389 121.332 119.950 -0.013 0.000 2.598 113 F HA 0.461 4.986 4.527 -0.002 0.000 0.327 113 F C 0.601 176.436 175.800 0.058 0.000 1.057 113 F CA -0.991 57.027 58.000 0.031 0.000 0.957 113 F CB 1.243 40.278 39.000 0.059 0.000 1.278 113 F HN 0.575 nan 8.300 nan 0.000 0.484 114 E N 1.569 121.942 120.200 0.289 0.000 2.442 114 E HA -0.110 4.239 4.350 -0.002 0.000 0.262 114 E C -0.823 175.909 176.600 0.219 0.000 1.004 114 E CA -0.225 56.298 56.400 0.204 0.000 0.928 114 E CB 0.417 30.209 29.700 0.154 0.000 0.937 114 E HN 0.644 nan 8.360 nan 0.000 0.446 115 H N 3.676 122.813 119.070 0.110 0.000 2.527 115 H HA 0.314 4.868 4.556 -0.002 0.000 0.321 115 H C -1.212 174.159 175.328 0.072 0.000 1.087 115 H CA -0.717 55.385 56.048 0.091 0.000 1.337 115 H CB 1.026 30.841 29.762 0.089 0.000 1.440 115 H HN 0.278 nan 8.280 nan 0.000 0.490 116 V N 5.520 125.095 119.914 -0.565 0.000 2.495 116 V HA 0.088 4.206 4.120 -0.002 0.000 0.298 116 V C 0.384 176.141 176.094 -0.562 0.000 1.031 116 V CA -1.070 60.997 62.300 -0.387 0.000 0.871 116 V CB 1.617 33.331 31.823 -0.181 0.000 0.988 116 V HN 0.810 nan 8.190 nan 0.000 0.432 117 N N 3.806 122.353 118.700 -0.255 0.000 2.895 117 N HA 0.088 4.826 4.740 -0.002 0.000 0.277 117 N C -0.203 175.284 175.510 -0.039 0.000 1.185 117 N CA -0.079 52.920 53.050 -0.084 0.000 1.106 117 N CB 0.250 38.786 38.487 0.082 0.000 1.422 117 N HN 0.665 nan 8.380 nan 0.000 0.521 118 N N 0.436 119.092 118.700 -0.073 0.000 2.508 118 N HA 0.067 4.806 4.740 -0.002 0.000 0.264 118 N C -0.801 174.694 175.510 -0.025 0.000 1.216 118 N CA 0.403 53.419 53.050 -0.056 0.000 0.943 118 N CB 0.724 39.157 38.487 -0.090 0.000 1.113 118 N HN 0.052 nan 8.380 nan 0.000 0.447 119 T N 2.262 116.800 114.554 -0.026 0.000 2.770 119 T HA 0.121 4.469 4.350 -0.002 0.000 0.297 119 T C -0.660 174.004 174.700 -0.060 0.000 0.997 119 T CA -0.453 61.631 62.100 -0.027 0.000 0.949 119 T CB 0.293 69.158 68.868 -0.004 0.000 0.941 119 T HN 0.531 nan 8.240 nan 0.000 0.457 120 D N 1.790 122.141 120.400 -0.081 0.000 2.525 120 D HA -0.021 4.617 4.640 -0.002 0.000 0.235 120 D C 1.327 177.498 176.300 -0.215 0.000 1.137 120 D CA -0.095 53.829 54.000 -0.127 0.000 0.868 120 D CB 0.375 41.075 40.800 -0.166 0.000 1.180 120 D HN 0.548 nan 8.370 nan 0.000 0.465 121 F N 2.913 122.648 119.950 -0.358 0.000 2.192 121 F HA -0.154 4.372 4.527 -0.003 0.000 0.301 121 F C 1.686 177.175 175.800 -0.518 0.000 1.079 121 F CA 0.813 58.366 58.000 -0.745 0.000 1.303 121 F CB -0.371 37.881 39.000 -1.247 0.000 1.024 121 F HN 0.210 nan 8.300 nan 0.000 0.494 122 K N 0.507 120.279 120.400 -1.048 0.000 2.280 122 K HA -0.178 4.140 4.320 -0.002 0.000 0.202 122 K C 2.013 178.436 176.600 -0.295 0.000 1.047 122 K CA 1.423 57.308 56.287 -0.671 0.000 0.942 122 K CB -0.328 31.764 32.500 -0.680 0.000 0.739 122 K HN 0.609 nan 8.250 nan 0.000 0.457 123 Q N 0.024 119.684 119.800 -0.234 0.000 2.462 123 Q HA 0.014 4.353 4.340 -0.002 0.000 0.224 123 Q C 2.036 178.004 176.000 -0.053 0.000 0.911 123 Q CA 0.035 55.771 55.803 -0.113 0.000 0.925 123 Q CB 0.241 28.921 28.738 -0.098 0.000 1.063 123 Q HN 0.106 nan 8.270 nan 0.000 0.572 124 L N 0.409 121.598 121.223 -0.056 0.000 2.023 124 L HA -0.120 4.218 4.340 -0.002 0.000 0.205 124 L C 1.953 178.913 176.870 0.149 0.000 1.073 124 L CA 1.703 56.549 54.840 0.010 0.000 0.745 124 L CB -0.773 41.284 42.059 -0.004 0.000 0.900 124 L HN 0.235 nan 8.230 nan 0.000 0.435 125 Y N 0.960 121.258 120.300 -0.004 0.000 2.151 125 Y HA -0.312 4.236 4.550 -0.003 0.000 0.284 125 Y C 2.723 178.641 175.900 0.030 0.000 1.166 125 Y CA 1.472 59.590 58.100 0.030 0.000 1.163 125 Y CB -1.445 37.073 38.460 0.096 0.000 0.974 125 Y HN 0.572 nan 8.280 nan 0.000 0.511 126 Q N -0.156 119.754 119.800 0.182 0.000 2.364 126 Q HA -0.133 4.205 4.340 -0.002 0.000 0.209 126 Q C 1.517 177.580 176.000 0.106 0.000 0.977 126 Q CA 1.828 57.704 55.803 0.123 0.000 0.885 126 Q CB -0.725 28.061 28.738 0.080 0.000 0.941 126 Q HN 0.524 nan 8.270 nan 0.000 0.464 127 T N -1.867 112.741 114.554 0.089 0.000 3.044 127 T HA 0.262 4.611 4.350 -0.002 0.000 0.250 127 T C 0.757 175.512 174.700 0.093 0.000 1.081 127 T CA -0.424 61.723 62.100 0.079 0.000 1.040 127 T CB -0.091 68.810 68.868 0.055 0.000 0.962 127 T HN 0.147 nan 8.240 nan 0.000 0.506 128 L N 3.708 124.982 121.223 0.085 0.000 2.453 128 L HA 0.321 4.660 4.340 -0.002 0.000 0.272 128 L C 1.203 178.143 176.870 0.115 0.000 1.182 128 L CA -0.601 54.293 54.840 0.091 0.000 0.858 128 L CB 0.491 42.584 42.059 0.056 0.000 1.120 128 L HN 0.341 nan 8.230 nan 0.000 0.474 129 T N -2.461 112.173 114.554 0.134 0.000 2.824 129 T HA 0.060 4.408 4.350 -0.002 0.000 0.277 129 T C 0.771 175.523 174.700 0.087 0.000 0.975 129 T CA -0.620 61.564 62.100 0.140 0.000 0.966 129 T CB 1.456 70.411 68.868 0.145 0.000 1.054 129 T HN 0.643 nan 8.240 nan 0.000 0.533 130 D N -0.665 119.779 120.400 0.073 0.000 2.104 130 D HA -0.204 4.435 4.640 -0.002 0.000 0.194 130 D C 1.634 177.930 176.300 -0.007 0.000 0.994 130 D CA 1.558 55.563 54.000 0.008 0.000 0.830 130 D CB -0.566 40.244 40.800 0.015 0.000 0.959 130 D HN 0.685 nan 8.370 nan 0.000 0.452 131 Y N 1.106 121.371 120.300 -0.059 0.000 2.165 131 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 131 Y C 1.859 177.732 175.900 -0.045 0.000 1.155 131 Y CA 2.141 60.193 58.100 -0.079 0.000 1.164 131 Y CB -0.254 38.161 38.460 -0.074 0.000 0.978 131 Y HN -0.036 nan 8.280 nan 0.000 0.513 132 D N 0.244 120.680 120.400 0.061 0.000 2.123 132 D HA -0.214 4.424 4.640 -0.002 0.000 0.196 132 D C 2.302 178.621 176.300 0.031 0.000 0.992 132 D CA 1.963 55.983 54.000 0.033 0.000 0.833 132 D CB -0.391 40.529 40.800 0.200 0.000 0.954 132 D HN 0.459 nan 8.370 nan 0.000 0.455 133 I N 0.797 121.376 120.570 0.016 0.000 2.179 133 I HA -0.257 3.911 4.170 -0.002 0.000 0.242 133 I C 2.552 178.673 176.117 0.007 0.000 1.088 133 I CA 1.083 62.393 61.300 0.018 0.000 1.357 133 I CB -0.168 37.816 38.000 -0.027 0.000 1.051 133 I HN -0.085 nan 8.210 nan 0.000 0.409 134 R N 0.138 120.518 120.500 -0.201 0.000 2.073 134 R HA -0.201 4.137 4.340 -0.002 0.000 0.234 134 R C 2.370 178.610 176.300 -0.100 0.000 1.134 134 R CA 1.872 57.755 56.100 -0.363 0.000 0.952 134 R CB -0.684 29.143 30.300 -0.788 0.000 0.850 134 R HN 0.242 nan 8.270 nan 0.000 0.433 135 F N 0.614 120.289 119.950 -0.458 0.000 2.069 135 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 135 F C 1.814 177.489 175.800 -0.208 0.000 1.113 135 F CA 1.566 59.295 58.000 -0.452 0.000 1.214 135 F CB -0.303 38.279 39.000 -0.697 0.000 0.978 135 F HN -0.055 nan 8.300 nan 0.000 0.474 136 Y N -0.503 119.834 120.300 0.063 0.000 2.293 136 Y HA -0.197 4.352 4.550 -0.002 0.000 0.291 136 Y C 2.500 178.363 175.900 -0.062 0.000 1.137 136 Y CA 1.023 59.120 58.100 -0.005 0.000 1.202 136 Y CB -0.807 37.704 38.460 0.085 0.000 0.990 136 Y HN 0.086 nan 8.280 nan 0.000 0.537 137 M N -1.747 117.954 119.600 0.168 0.000 2.117 137 M HA -0.268 4.211 4.480 -0.002 0.000 0.262 137 M C 1.972 178.271 176.300 -0.003 0.000 1.065 137 M CA 1.615 57.030 55.300 0.191 0.000 1.114 137 M CB -1.202 31.685 32.600 0.479 0.000 1.361 137 M HN 0.365 nan 8.290 nan 0.000 0.408 138 Y N 1.701 121.815 120.300 -0.311 0.000 2.224 138 Y HA -0.202 4.347 4.550 -0.002 0.000 0.289 138 Y C 2.299 177.935 175.900 -0.441 0.000 1.146 138 Y CA 1.557 59.265 58.100 -0.653 0.000 1.182 138 Y CB -0.030 38.015 38.460 -0.691 0.000 0.983 138 Y HN 0.232 nan 8.280 nan 0.000 0.524 139 E N 0.149 120.159 120.200 -0.317 0.000 2.106 139 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 139 E C 2.314 178.794 176.600 -0.200 0.000 0.984 139 E CA 1.549 57.788 56.400 -0.267 0.000 0.806 139 E CB -0.409 29.189 29.700 -0.169 0.000 0.750 139 E HN 0.581 nan 8.360 nan 0.000 0.458 140 I N 0.865 121.345 120.570 -0.150 0.000 2.252 140 I HA -0.252 3.916 4.170 -0.002 0.000 0.245 140 I C 2.467 178.474 176.117 -0.183 0.000 1.102 140 I CA 0.789 62.008 61.300 -0.136 0.000 1.385 140 I CB -0.297 37.642 38.000 -0.103 0.000 1.064 140 I HN 0.021 nan 8.210 nan 0.000 0.414 141 L N 0.524 121.595 121.223 -0.253 0.000 2.083 141 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 141 L C 2.555 179.234 176.870 -0.318 0.000 1.083 141 L CA 1.470 56.134 54.840 -0.293 0.000 0.752 141 L CB -0.532 41.275 42.059 -0.420 0.000 0.899 141 L HN 0.191 nan 8.230 nan 0.000 0.433 142 K N -0.073 120.094 120.400 -0.388 0.000 2.057 142 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 142 K C 2.250 178.764 176.600 -0.143 0.000 1.049 142 K CA 1.439 57.550 56.287 -0.295 0.000 0.931 142 K CB -0.270 32.046 32.500 -0.307 0.000 0.714 142 K HN 0.301 nan 8.250 nan 0.000 0.440 143 A N 1.301 124.053 122.820 -0.114 0.000 1.898 143 A HA -0.117 4.201 4.320 -0.002 0.000 0.216 143 A C 2.123 179.704 177.584 -0.004 0.000 1.181 143 A CA 1.214 53.250 52.037 -0.002 0.000 0.620 143 A CB -0.591 18.422 19.000 0.023 0.000 0.819 143 A HN 0.140 nan 8.150 nan 0.000 0.442 144 L N -0.764 120.368 121.223 -0.151 0.000 2.027 144 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 144 L C 2.440 179.008 176.870 -0.503 0.000 1.074 144 L CA 1.750 56.358 54.840 -0.386 0.000 0.745 144 L CB -0.638 41.210 42.059 -0.351 0.000 0.898 144 L HN 0.410 nan 8.230 nan 0.000 0.433 145 D N -0.701 119.567 120.400 -0.219 0.000 2.117 145 D HA -0.271 4.368 4.640 -0.002 0.000 0.197 145 D C 2.048 178.280 176.300 -0.114 0.000 0.987 145 D CA 1.211 55.165 54.000 -0.076 0.000 0.829 145 D CB -0.054 40.741 40.800 -0.007 0.000 0.961 145 D HN 0.273 nan 8.370 nan 0.000 0.460 146 Y N 0.958 121.143 120.300 -0.191 0.000 2.089 146 Y HA -0.268 4.281 4.550 -0.002 0.000 0.282 146 Y C 2.698 178.483 175.900 -0.191 0.000 1.139 146 Y CA 2.206 60.199 58.100 -0.177 0.000 1.123 146 Y CB -0.895 37.487 38.460 -0.130 0.000 0.980 146 Y HN 0.353 nan 8.280 nan 0.000 0.493 147 C N -0.201 118.991 119.300 -0.180 0.000 2.425 147 C HA -0.167 4.292 4.460 -0.002 0.000 0.277 147 C C 2.441 177.334 174.990 -0.161 0.000 1.280 147 C CA 1.504 60.417 59.018 -0.175 0.000 1.744 147 C CB -1.873 25.959 27.740 0.152 0.000 1.989 147 C HN 0.662 nan 8.230 nan 0.000 0.491 148 H N 2.076 120.979 119.070 -0.279 0.000 2.353 148 H HA -0.116 4.438 4.556 -0.002 0.000 0.300 148 H C 2.715 177.461 175.328 -0.969 0.000 1.090 148 H CA 1.708 57.383 56.048 -0.621 0.000 1.327 148 H CB -0.085 29.352 29.762 -0.541 0.000 1.383 148 H HN 0.738 nan 8.280 nan 0.000 0.508 149 S N 0.659 115.689 115.700 -1.118 0.000 2.419 149 S HA -0.122 4.346 4.470 -0.002 0.000 0.233 149 S C 1.783 175.959 174.600 -0.707 0.000 1.016 149 S CA 0.912 58.172 58.200 -1.565 0.000 0.974 149 S CB -0.026 62.510 63.200 -1.108 0.000 0.786 149 S HN 0.256 nan 8.310 nan 0.000 0.492 150 M N 1.036 120.325 119.600 -0.518 0.000 2.505 150 M HA 0.277 4.755 4.480 -0.002 0.000 0.230 150 M C 1.508 177.845 176.300 0.061 0.000 1.153 150 M CA 0.621 55.769 55.300 -0.254 0.000 0.997 150 M CB -0.971 31.393 32.600 -0.395 0.000 1.606 150 M HN 0.640 nan 8.290 nan 0.000 0.481 151 G N 2.035 110.877 108.800 0.071 0.000 2.160 151 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.251 151 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.251 151 G C 0.009 175.143 174.900 0.391 0.000 1.008 151 G CA 0.013 45.330 45.100 0.362 0.000 0.724 151 G HN 0.497 nan 8.290 nan 0.000 0.514 152 I N 0.090 120.830 120.570 0.283 0.000 2.509 152 I HA 0.541 4.710 4.170 -0.002 0.000 0.293 152 I C 0.540 176.910 176.117 0.421 0.000 1.020 152 I CA -0.965 60.434 61.300 0.165 0.000 1.088 152 I CB 1.765 39.721 38.000 -0.074 0.000 1.267 152 I HN 0.006 nan 8.210 nan 0.000 0.430 153 M N 4.539 124.317 119.600 0.296 0.000 2.300 153 M HA 0.283 4.762 4.480 -0.002 0.000 0.348 153 M C 1.025 177.469 176.300 0.240 0.000 1.151 153 M CA -0.562 54.929 55.300 0.318 0.000 1.046 153 M CB 1.607 34.263 32.600 0.093 0.000 1.647 153 M HN 0.606 nan 8.290 nan 0.000 0.451 154 H N 4.027 123.194 119.070 0.161 0.000 2.333 154 H HA 0.055 4.610 4.556 -0.002 0.000 0.302 154 H C 0.484 175.756 175.328 -0.093 0.000 1.075 154 H CA 1.946 57.950 56.048 -0.074 0.000 1.348 154 H CB 0.516 30.082 29.762 -0.326 0.000 1.393 154 H HN 0.757 nan 8.280 nan 0.000 0.509 155 R N -0.249 120.318 120.500 0.111 0.000 3.994 155 R HA -0.185 4.153 4.340 -0.002 0.000 0.403 155 R C -0.594 175.741 176.300 0.058 0.000 1.126 155 R CA 1.099 57.227 56.100 0.046 0.000 1.143 155 R CB -1.779 28.523 30.300 0.004 0.000 1.695 155 R HN 0.339 nan 8.270 nan 0.000 0.555 156 D N 0.064 120.591 120.400 0.211 0.000 3.216 156 D HA 0.157 4.795 4.640 -0.002 0.000 0.348 156 D C -0.783 175.529 176.300 0.019 0.000 1.407 156 D CA -0.164 53.902 54.000 0.110 0.000 0.744 156 D CB 0.807 41.621 40.800 0.024 0.000 1.264 156 D HN -0.011 nan 8.370 nan 0.000 0.543 157 V N 2.551 122.406 119.914 -0.099 0.000 2.470 157 V HA 0.351 4.469 4.120 -0.002 0.000 0.276 157 V C 0.388 176.216 176.094 -0.443 0.000 1.040 157 V CA 0.441 62.534 62.300 -0.344 0.000 1.008 157 V CB 0.556 32.218 31.823 -0.270 0.000 0.990 157 V HN 0.335 nan 8.190 nan 0.000 0.477 158 K N 3.910 123.953 120.400 -0.595 0.000 2.642 158 K HA 0.453 4.772 4.320 -0.002 0.000 0.290 158 K C -2.951 173.244 176.600 -0.675 0.000 1.006 158 K CA -1.510 54.171 56.287 -1.010 0.000 0.869 158 K CB 1.272 33.043 32.500 -1.216 0.000 1.499 158 K HN 0.080 nan 8.250 nan 0.000 0.403 159 P HA -0.248 nan 4.420 nan 0.000 0.216 159 P C 0.987 177.944 177.300 -0.572 0.000 1.153 159 P CA 1.299 63.979 63.100 -0.699 0.000 0.858 159 P CB -0.127 30.755 31.700 -1.363 0.000 0.789 160 H N -0.366 118.380 119.070 -0.540 0.000 2.422 160 H HA -0.069 4.485 4.556 -0.002 0.000 0.298 160 H C 0.885 176.101 175.328 -0.187 0.000 1.098 160 H CA 1.258 57.191 56.048 -0.193 0.000 1.315 160 H CB -0.258 29.457 29.762 -0.078 0.000 1.382 160 H HN 0.014 nan 8.280 nan 0.000 0.523 161 N N 0.485 119.028 118.700 -0.261 0.000 2.449 161 N HA 0.014 4.752 4.740 -0.002 0.000 0.191 161 N C -0.521 174.805 175.510 -0.306 0.000 1.161 161 N CA 0.157 53.045 53.050 -0.270 0.000 0.863 161 N CB 0.774 39.131 38.487 -0.217 0.000 0.980 161 N HN 0.048 nan 8.380 nan 0.000 0.458 162 V N 2.223 121.963 119.914 -0.291 0.000 2.305 162 V HA 0.298 4.417 4.120 -0.002 0.000 0.275 162 V C -0.052 175.928 176.094 -0.191 0.000 1.020 162 V CA -0.484 61.684 62.300 -0.219 0.000 0.811 162 V CB 1.315 33.028 31.823 -0.184 0.000 1.031 162 V HN 0.069 nan 8.190 nan 0.000 0.439 163 M N 5.907 125.401 119.600 -0.175 0.000 2.120 163 M HA 0.501 4.979 4.480 -0.002 0.000 0.354 163 M C -0.581 175.651 176.300 -0.113 0.000 1.287 163 M CA 0.180 55.387 55.300 -0.155 0.000 1.103 163 M CB 0.997 33.504 32.600 -0.155 0.000 1.623 163 M HN 0.402 nan 8.290 nan 0.000 0.471 164 I N 2.607 123.108 120.570 -0.114 0.000 2.418 164 I HA 0.176 4.345 4.170 -0.002 0.000 0.287 164 I C -0.040 176.061 176.117 -0.027 0.000 1.008 164 I CA -0.628 60.603 61.300 -0.115 0.000 1.104 164 I CB 1.872 39.688 38.000 -0.306 0.000 1.264 164 I HN 0.476 nan 8.210 nan 0.000 0.438 165 D N 5.112 125.543 120.400 0.052 0.000 2.494 165 D HA 0.048 4.686 4.640 -0.002 0.000 0.217 165 D C 1.037 177.441 176.300 0.173 0.000 1.153 165 D CA 0.038 54.100 54.000 0.104 0.000 0.954 165 D CB 0.410 41.300 40.800 0.150 0.000 1.034 165 D HN 0.469 nan 8.370 nan 0.000 0.518 166 H N 2.903 121.999 119.070 0.044 0.000 2.387 166 H HA -0.107 4.447 4.556 -0.003 0.000 0.299 166 H C 1.581 176.940 175.328 0.053 0.000 1.099 166 H CA 2.142 58.256 56.048 0.110 0.000 1.315 166 H CB 0.335 30.150 29.762 0.087 0.000 1.380 166 H HN 0.571 nan 8.280 nan 0.000 0.513 167 E N -0.507 119.632 120.200 -0.101 0.000 2.097 167 E HA -0.240 4.108 4.350 -0.002 0.000 0.196 167 E C 1.016 177.396 176.600 -0.367 0.000 1.000 167 E CA 1.655 57.868 56.400 -0.312 0.000 0.804 167 E CB -0.093 29.355 29.700 -0.420 0.000 0.740 167 E HN 0.766 nan 8.360 nan 0.000 0.454 168 H N -0.840 118.245 119.070 0.026 0.000 2.551 168 H HA 0.299 4.854 4.556 -0.002 0.000 0.271 168 H C -0.166 175.210 175.328 0.080 0.000 0.984 168 H CA -0.048 56.023 56.048 0.038 0.000 1.164 168 H CB 0.370 30.163 29.762 0.051 0.000 1.437 168 H HN 0.052 nan 8.280 nan 0.000 0.550 169 R N 0.790 121.406 120.500 0.192 0.000 3.416 169 R HA -0.206 4.132 4.340 -0.002 0.000 0.263 169 R C -0.331 176.261 176.300 0.487 0.000 1.053 169 R CA 0.533 56.825 56.100 0.320 0.000 0.705 169 R CB -1.693 28.582 30.300 -0.041 0.000 1.124 169 R HN 0.405 nan 8.270 nan 0.000 0.444 170 K N 1.164 121.800 120.400 0.392 0.000 2.292 170 K HA 0.592 4.910 4.320 -0.002 0.000 0.257 170 K C -0.939 175.794 176.600 0.222 0.000 0.940 170 K CA -0.738 55.717 56.287 0.280 0.000 0.811 170 K CB 1.369 33.985 32.500 0.193 0.000 1.120 170 K HN 0.176 nan 8.250 nan 0.000 0.428 171 L N 3.494 124.818 121.223 0.168 0.000 2.381 171 L HA 0.634 4.972 4.340 -0.002 0.000 0.268 171 L C -1.386 175.502 176.870 0.030 0.000 0.997 171 L CA -0.697 54.188 54.840 0.075 0.000 0.818 171 L CB 1.661 43.789 42.059 0.114 0.000 1.310 171 L HN 0.666 nan 8.230 nan 0.000 0.416 172 R N 4.153 124.648 120.500 -0.008 0.000 2.575 172 R HA 0.457 4.796 4.340 -0.002 0.000 0.293 172 R C -1.504 174.786 176.300 -0.016 0.000 0.983 172 R CA -0.858 55.245 56.100 0.006 0.000 0.887 172 R CB 1.990 32.297 30.300 0.012 0.000 1.184 172 R HN 0.524 nan 8.270 nan 0.000 0.445 173 L N 5.194 126.442 121.223 0.043 0.000 2.278 173 L HA 0.438 4.777 4.340 -0.002 0.000 0.287 173 L C -0.008 176.943 176.870 0.135 0.000 1.072 173 L CA -0.151 54.683 54.840 -0.011 0.000 0.819 173 L CB 0.162 42.221 42.059 -0.000 0.000 1.176 173 L HN 0.666 nan 8.230 nan 0.000 0.435 174 I N 0.662 121.187 120.570 -0.075 0.000 3.474 174 I HA 0.609 4.777 4.170 -0.002 0.000 0.294 174 I C -0.283 175.712 176.117 -0.205 0.000 1.185 174 I CA -0.883 60.382 61.300 -0.059 0.000 1.003 174 I CB 1.038 38.936 38.000 -0.170 0.000 1.327 174 I HN 0.557 nan 8.210 nan 0.000 0.541 175 D N 1.369 121.691 120.400 -0.130 0.000 3.278 175 D HA -0.208 4.431 4.640 -0.002 0.000 0.233 175 D C -0.798 175.327 176.300 -0.291 0.000 1.149 175 D CA 0.752 54.685 54.000 -0.111 0.000 0.957 175 D CB -0.426 40.336 40.800 -0.064 0.000 0.913 175 D HN 0.683 nan 8.370 nan 0.000 0.409 176 W N 0.928 122.183 121.300 -0.074 0.000 3.400 176 W HA 0.396 5.054 4.660 -0.003 0.000 0.347 176 W C 2.194 178.622 176.519 -0.153 0.000 1.218 176 W CA 0.132 57.365 57.345 -0.187 0.000 1.837 176 W CB 0.133 29.542 29.460 -0.085 0.000 1.067 176 W HN 0.435 nan 8.180 nan 0.000 0.701 177 G N 0.111 108.932 108.800 0.036 0.000 2.471 177 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.219 177 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.219 177 G C 1.265 176.155 174.900 -0.017 0.000 1.125 177 G CA 0.616 45.742 45.100 0.044 0.000 0.775 177 G HN 0.310 nan 8.290 nan 0.000 0.548 178 L N 0.207 121.383 121.223 -0.079 0.000 2.664 178 L HA 0.395 4.733 4.340 -0.002 0.000 0.233 178 L C 1.673 178.483 176.870 -0.100 0.000 1.113 178 L CA -0.424 54.374 54.840 -0.069 0.000 0.896 178 L CB 0.216 42.245 42.059 -0.050 0.000 1.163 178 L HN 0.193 nan 8.230 nan 0.000 0.497 179 A N 0.654 123.385 122.820 -0.149 0.000 2.483 179 A HA 0.277 4.595 4.320 -0.002 0.000 0.238 179 A C -0.074 177.457 177.584 -0.089 0.000 1.070 179 A CA 0.428 52.405 52.037 -0.100 0.000 0.770 179 A CB 0.477 19.509 19.000 0.054 0.000 1.008 179 A HN 0.223 nan 8.150 nan 0.000 0.497 180 E N 0.017 120.162 120.200 -0.091 0.000 2.413 180 E HA 0.603 4.952 4.350 -0.002 0.000 0.277 180 E C -1.616 174.923 176.600 -0.101 0.000 0.958 180 E CA -0.653 55.715 56.400 -0.053 0.000 0.779 180 E CB 0.763 30.479 29.700 0.026 0.000 1.278 180 E HN 0.385 nan 8.360 nan 0.000 0.456 181 F N 2.149 122.180 119.950 0.135 0.000 2.443 181 F HA 0.232 4.758 4.527 -0.002 0.000 0.353 181 F C 0.035 175.784 175.800 -0.085 0.000 1.101 181 F CA -0.182 57.855 58.000 0.061 0.000 1.226 181 F CB 0.498 39.567 39.000 0.115 0.000 1.140 181 F HN 0.355 nan 8.300 nan 0.000 0.557 182 Y N 4.629 124.873 120.300 -0.092 0.000 2.365 182 Y HA 0.263 4.812 4.550 -0.002 0.000 0.340 182 Y C -0.573 175.124 175.900 -0.338 0.000 1.016 182 Y CA -0.582 57.397 58.100 -0.201 0.000 1.196 182 Y CB -0.064 38.121 38.460 -0.457 0.000 1.167 182 Y HN 0.414 nan 8.280 nan 0.000 0.509 183 H N 7.548 126.183 119.070 -0.725 0.000 2.727 183 H HA 0.264 4.819 4.556 -0.002 0.000 0.330 183 H C -2.595 172.196 175.328 -0.895 0.000 0.986 183 H CA -2.144 53.489 56.048 -0.692 0.000 1.251 183 H CB 1.603 31.097 29.762 -0.446 0.000 1.493 183 H HN 0.545 nan 8.280 nan 0.000 0.515 184 P HA 0.021 nan 4.420 nan 0.000 0.263 184 P C 1.043 178.227 177.300 -0.194 0.000 1.195 184 P CA 0.970 63.875 63.100 -0.325 0.000 0.762 184 P CB 0.763 32.426 31.700 -0.061 0.000 0.799 185 G N 1.868 110.597 108.800 -0.119 0.000 2.213 185 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.236 185 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.236 185 G C 0.211 174.982 174.900 -0.215 0.000 0.991 185 G CA 0.034 45.062 45.100 -0.121 0.000 0.629 185 G HN 0.701 nan 8.290 nan 0.000 0.517 186 Q N 1.099 120.702 119.800 -0.328 0.000 2.332 186 Q HA 0.434 4.772 4.340 -0.002 0.000 0.263 186 Q C -0.235 175.376 176.000 -0.647 0.000 0.979 186 Q CA 0.096 55.570 55.803 -0.547 0.000 0.885 186 Q CB 0.263 28.525 28.738 -0.792 0.000 1.218 186 Q HN 0.513 nan 8.270 nan 0.000 0.405 187 E N 3.759 123.623 120.200 -0.559 0.000 2.046 187 E HA 0.141 4.489 4.350 -0.002 0.000 0.279 187 E C -1.221 175.086 176.600 -0.487 0.000 0.989 187 E CA -0.261 55.876 56.400 -0.439 0.000 0.798 187 E CB 0.637 30.170 29.700 -0.278 0.000 1.086 187 E HN 0.485 nan 8.360 nan 0.000 0.399 188 Y N 1.230 121.335 120.300 -0.326 0.000 2.392 188 Y HA 0.097 4.646 4.550 -0.002 0.000 0.323 188 Y C 0.975 176.832 175.900 -0.071 0.000 1.291 188 Y CA -0.819 57.126 58.100 -0.259 0.000 1.345 188 Y CB 0.542 38.655 38.460 -0.579 0.000 1.320 188 Y HN 0.401 nan 8.280 nan 0.000 0.518 189 N N 0.451 119.290 118.700 0.231 0.000 2.497 189 N HA 0.029 4.767 4.740 -0.002 0.000 0.268 189 N C 0.486 176.171 175.510 0.292 0.000 1.171 189 N CA 0.005 53.172 53.050 0.195 0.000 0.948 189 N CB 1.295 39.877 38.487 0.157 0.000 1.069 189 N HN 0.576 nan 8.380 nan 0.000 0.460 190 V N 1.949 121.989 119.914 0.209 0.000 3.541 190 V HA 0.236 4.354 4.120 -0.002 0.000 0.267 190 V C 0.961 177.094 176.094 0.065 0.000 1.213 190 V CA 0.613 63.010 62.300 0.162 0.000 1.149 190 V CB -0.372 31.515 31.823 0.107 0.000 0.822 190 V HN 0.485 nan 8.190 nan 0.000 0.462 191 R N 1.928 122.474 120.500 0.076 0.000 4.556 191 R HA 0.395 4.734 4.340 -0.002 0.000 0.197 191 R C -0.210 176.127 176.300 0.061 0.000 1.791 191 R CA 0.269 56.400 56.100 0.053 0.000 1.526 191 R CB 0.242 30.576 30.300 0.057 0.000 1.410 191 R HN 0.677 nan 8.270 nan 0.000 0.826 192 V N -3.234 116.704 119.914 0.039 0.000 3.155 192 V HA 0.939 5.057 4.120 -0.002 0.000 0.313 192 V C 0.214 176.316 176.094 0.012 0.000 1.162 192 V CA -0.612 61.710 62.300 0.036 0.000 1.048 192 V CB 1.591 33.442 31.823 0.046 0.000 1.092 192 V HN 0.554 nan 8.190 nan 0.000 0.447 193 A N 0.627 123.462 122.820 0.025 0.000 6.647 193 A HA 0.116 4.435 4.320 -0.002 0.000 0.236 193 A C 0.343 177.964 177.584 0.062 0.000 2.220 193 A CA 0.623 52.689 52.037 0.049 0.000 0.695 193 A CB -2.117 16.921 19.000 0.064 0.000 0.942 193 A HN 2.770 nan 8.150 nan 0.000 0.371 194 S N -0.771 115.002 115.700 0.120 0.000 2.549 194 S HA 0.590 5.058 4.470 -0.002 0.000 0.297 194 S C 1.105 175.764 174.600 0.097 0.000 1.115 194 S CA 0.689 58.953 58.200 0.105 0.000 1.059 194 S CB 1.553 64.858 63.200 0.175 0.000 1.046 194 S HN 1.427 nan 8.310 nan 0.000 0.506 195 R N 1.928 122.372 120.500 -0.093 0.000 2.191 195 R HA -0.229 4.110 4.340 -0.002 0.000 0.248 195 R C 1.194 177.451 176.300 -0.073 0.000 1.127 195 R CA 2.789 58.785 56.100 -0.174 0.000 0.943 195 R CB -0.868 29.200 30.300 -0.387 0.000 0.891 195 R HN 0.868 nan 8.270 nan 0.000 0.439 196 Y N -1.228 119.083 120.300 0.018 0.000 2.497 196 Y HA -0.084 4.465 4.550 -0.002 0.000 0.292 196 Y C 1.377 177.004 175.900 -0.455 0.000 1.137 196 Y CA 0.698 58.661 58.100 -0.228 0.000 1.285 196 Y CB -0.153 38.085 38.460 -0.371 0.000 0.991 196 Y HN 0.106 nan 8.280 nan 0.000 0.556 197 F N -0.554 119.571 119.950 0.291 0.000 2.678 197 F HA 0.240 4.766 4.527 -0.003 0.000 0.305 197 F C 0.708 176.678 175.800 0.284 0.000 1.090 197 F CA -0.793 57.374 58.000 0.278 0.000 1.272 197 F CB -0.018 39.072 39.000 0.151 0.000 1.060 197 F HN -0.341 nan 8.300 nan 0.000 0.576 198 K N 1.479 122.027 120.400 0.247 0.000 2.416 198 K HA 0.296 4.615 4.320 -0.002 0.000 0.283 198 K C 0.799 177.308 176.600 -0.151 0.000 1.037 198 K CA -0.201 56.115 56.287 0.049 0.000 0.995 198 K CB 0.569 33.050 32.500 -0.033 0.000 0.938 198 K HN 0.212 nan 8.250 nan 0.000 0.475 199 G N 3.481 112.053 108.800 -0.380 0.000 2.569 199 G HA2 0.068 4.027 3.960 -0.002 0.000 0.249 199 G HA3 0.068 4.027 3.960 -0.002 0.000 0.249 199 G C -1.473 172.945 174.900 -0.804 0.000 1.216 199 G CA -1.291 43.184 45.100 -1.042 0.000 0.845 199 G HN 0.381 nan 8.290 nan 0.000 0.568 200 P HA -0.167 nan 4.420 nan 0.000 0.217 200 P C 1.663 178.829 177.300 -0.223 0.000 1.148 200 P CA 1.417 64.207 63.100 -0.516 0.000 0.828 200 P CB 0.157 31.590 31.700 -0.444 0.000 0.783 201 E N 0.725 120.817 120.200 -0.179 0.000 2.118 201 E HA -0.164 4.184 4.350 -0.002 0.000 0.195 201 E C 2.059 178.641 176.600 -0.029 0.000 0.992 201 E CA 1.159 57.569 56.400 0.016 0.000 0.804 201 E CB -1.332 28.370 29.700 0.003 0.000 0.741 201 E HN 0.299 nan 8.360 nan 0.000 0.458 202 L N 0.410 121.533 121.223 -0.167 0.000 2.072 202 L HA -0.071 4.267 4.340 -0.002 0.000 0.205 202 L C 2.883 179.702 176.870 -0.086 0.000 1.079 202 L CA 0.785 55.546 54.840 -0.132 0.000 0.752 202 L CB -0.551 41.390 42.059 -0.196 0.000 0.906 202 L HN 0.050 nan 8.230 nan 0.000 0.436 203 L N 0.072 121.218 121.223 -0.127 0.000 2.131 203 L HA -0.137 4.201 4.340 -0.002 0.000 0.210 203 L C 2.291 179.140 176.870 -0.036 0.000 1.092 203 L CA 0.973 55.753 54.840 -0.100 0.000 0.759 203 L CB -0.593 41.381 42.059 -0.142 0.000 0.903 203 L HN 0.282 nan 8.230 nan 0.000 0.435 204 V N -4.676 115.203 119.914 -0.059 0.000 3.647 204 V HA 0.139 4.258 4.120 -0.002 0.000 0.279 204 V C 0.505 176.641 176.094 0.069 0.000 1.314 204 V CA 0.248 62.533 62.300 -0.025 0.000 1.125 204 V CB -0.242 31.521 31.823 -0.100 0.000 0.907 204 V HN 0.486 nan 8.190 nan 0.000 0.434 205 D N 0.097 120.537 120.400 0.067 0.000 2.716 205 D HA -0.272 4.367 4.640 -0.002 0.000 0.239 205 D C -0.644 175.717 176.300 0.101 0.000 1.125 205 D CA 0.755 54.802 54.000 0.079 0.000 0.681 205 D CB -1.872 38.975 40.800 0.078 0.000 1.070 205 D HN 0.849 nan 8.370 nan 0.000 0.432 206 Y N 0.823 121.126 120.300 0.004 0.000 2.434 206 Y HA 0.392 4.940 4.550 -0.002 0.000 0.341 206 Y C 1.421 177.364 175.900 0.071 0.000 0.965 206 Y CA -0.239 57.853 58.100 -0.013 0.000 1.205 206 Y CB 0.750 39.149 38.460 -0.102 0.000 1.121 206 Y HN 0.069 nan 8.280 nan 0.000 0.507 207 Q N 3.905 123.466 119.800 -0.398 0.000 2.331 207 Q HA -0.011 4.328 4.340 -0.002 0.000 0.203 207 Q C 0.807 176.588 176.000 -0.365 0.000 0.944 207 Q CA 0.638 56.306 55.803 -0.225 0.000 0.892 207 Q CB 0.292 28.910 28.738 -0.200 0.000 0.983 207 Q HN 0.739 nan 8.270 nan 0.000 0.482 208 M N 2.038 121.243 119.600 -0.658 0.000 3.607 208 M HA 0.101 4.579 4.480 -0.002 0.000 0.206 208 M C -0.906 175.376 176.300 -0.030 0.000 1.314 208 M CA -0.353 54.749 55.300 -0.330 0.000 1.526 208 M CB 0.023 32.458 32.600 -0.275 0.000 1.101 208 M HN 0.049 nan 8.290 nan 0.000 0.539 209 Y N -1.411 118.905 120.300 0.026 0.000 2.344 209 Y HA 0.740 5.288 4.550 -0.002 0.000 0.330 209 Y C -0.223 175.674 175.900 -0.005 0.000 1.330 209 Y CA -1.039 57.020 58.100 -0.068 0.000 1.479 209 Y CB 0.336 38.720 38.460 -0.127 0.000 1.428 209 Y HN 0.446 nan 8.280 nan 0.000 0.544 210 D N -2.757 117.717 120.400 0.124 0.000 3.009 210 D HA 0.172 4.811 4.640 -0.002 0.000 0.318 210 D C 0.226 176.370 176.300 -0.260 0.000 1.273 210 D CA -0.713 53.111 54.000 -0.295 0.000 1.001 210 D CB -0.025 40.384 40.800 -0.651 0.000 1.411 210 D HN 0.365 nan 8.370 nan 0.000 0.577 211 Y N 0.350 120.445 120.300 -0.342 0.000 2.228 211 Y HA -0.158 4.391 4.550 -0.002 0.000 0.285 211 Y C 2.656 178.385 175.900 -0.285 0.000 1.178 211 Y CA 1.602 59.395 58.100 -0.512 0.000 1.202 211 Y CB -1.213 36.658 38.460 -0.981 0.000 0.974 211 Y HN 0.431 nan 8.280 nan 0.000 0.527 212 S N -0.044 115.669 115.700 0.022 0.000 2.440 212 S HA -0.215 4.253 4.470 -0.002 0.000 0.238 212 S C 1.963 176.639 174.600 0.126 0.000 1.010 212 S CA 1.118 59.382 58.200 0.106 0.000 0.972 212 S CB -0.894 62.400 63.200 0.156 0.000 0.774 212 S HN 0.411 nan 8.310 nan 0.000 0.501 213 L N 2.644 123.909 121.223 0.069 0.000 2.012 213 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 213 L C 1.659 178.605 176.870 0.127 0.000 1.073 213 L CA 2.151 57.007 54.840 0.026 0.000 0.748 213 L CB -0.978 41.000 42.059 -0.135 0.000 0.891 213 L HN 0.128 nan 8.230 nan 0.000 0.431 214 D N -0.930 119.564 120.400 0.157 0.000 2.178 214 D HA -0.159 4.479 4.640 -0.002 0.000 0.201 214 D C 2.169 178.565 176.300 0.159 0.000 0.980 214 D CA 1.155 55.265 54.000 0.183 0.000 0.842 214 D CB -0.081 40.901 40.800 0.303 0.000 0.948 214 D HN 0.353 nan 8.370 nan 0.000 0.472 215 M N -0.685 119.022 119.600 0.178 0.000 2.254 215 M HA -0.091 4.387 4.480 -0.002 0.000 0.265 215 M C 2.103 178.447 176.300 0.072 0.000 1.066 215 M CA 0.612 55.981 55.300 0.116 0.000 1.123 215 M CB -1.059 31.618 32.600 0.130 0.000 1.388 215 M HN 0.297 nan 8.290 nan 0.000 0.425 216 W N 1.567 122.862 121.300 -0.008 0.000 2.354 216 W HA -0.162 4.496 4.660 -0.002 0.000 0.315 216 W C 1.982 178.515 176.519 0.024 0.000 1.206 216 W CA 1.830 59.164 57.345 -0.019 0.000 1.290 216 W CB -0.499 28.944 29.460 -0.029 0.000 1.152 216 W HN 0.206 nan 8.180 nan 0.000 0.489 217 S N 1.548 117.388 115.700 0.233 0.000 2.370 217 S HA -0.257 4.212 4.470 -0.002 0.000 0.226 217 S C 1.739 176.374 174.600 0.058 0.000 1.033 217 S CA 1.694 60.032 58.200 0.229 0.000 1.011 217 S CB -0.927 62.398 63.200 0.209 0.000 0.852 217 S HN 0.261 nan 8.310 nan 0.000 0.457 218 L N 1.986 123.186 121.223 -0.040 0.000 2.046 218 L HA -0.000 4.338 4.340 -0.002 0.000 0.208 218 L C 2.317 179.050 176.870 -0.229 0.000 1.077 218 L CA 1.924 56.699 54.840 -0.109 0.000 0.747 218 L CB -1.274 40.739 42.059 -0.077 0.000 0.896 218 L HN 0.324 nan 8.230 nan 0.000 0.432 219 G N -1.552 107.035 108.800 -0.356 0.000 2.422 219 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.218 219 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.218 219 G C 1.600 176.176 174.900 -0.541 0.000 1.146 219 G CA 0.967 45.731 45.100 -0.561 0.000 0.769 219 G HN 0.533 nan 8.290 nan 0.000 0.547 220 C N 0.413 119.467 119.300 -0.410 0.000 2.429 220 C HA 0.017 4.475 4.460 -0.002 0.000 0.277 220 C C 2.979 177.901 174.990 -0.113 0.000 1.262 220 C CA 1.022 59.898 59.018 -0.236 0.000 1.733 220 C CB -0.867 26.853 27.740 -0.033 0.000 2.010 220 C HN 0.461 nan 8.230 nan 0.000 0.483 221 M N -0.146 119.458 119.600 0.006 0.000 2.086 221 M HA -0.151 4.327 4.480 -0.002 0.000 0.261 221 M C 2.242 178.436 176.300 -0.177 0.000 1.067 221 M CA 1.578 56.884 55.300 0.009 0.000 1.116 221 M CB -0.574 32.005 32.600 -0.034 0.000 1.348 221 M HN 0.346 nan 8.290 nan 0.000 0.407 222 L N 0.733 121.774 121.223 -0.303 0.000 2.012 222 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 222 L C 2.534 179.054 176.870 -0.583 0.000 1.073 222 L CA 2.198 56.788 54.840 -0.417 0.000 0.748 222 L CB -0.870 40.889 42.059 -0.500 0.000 0.891 222 L HN 0.216 nan 8.230 nan 0.000 0.431 223 A N -0.863 121.523 122.820 -0.723 0.000 1.908 223 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 223 A C 2.500 179.738 177.584 -0.577 0.000 1.181 223 A CA 2.206 53.654 52.037 -0.981 0.000 0.627 223 A CB -1.205 16.892 19.000 -1.505 0.000 0.818 223 A HN 0.683 nan 8.150 nan 0.000 0.445 224 S N -0.594 114.933 115.700 -0.289 0.000 2.399 224 S HA -0.159 4.310 4.470 -0.002 0.000 0.231 224 S C 1.994 176.577 174.600 -0.029 0.000 1.022 224 S CA 1.725 59.912 58.200 -0.022 0.000 0.983 224 S CB -0.535 62.721 63.200 0.093 0.000 0.803 224 S HN 0.510 nan 8.310 nan 0.000 0.480 225 M N 1.547 121.049 119.600 -0.163 0.000 2.134 225 M HA 0.157 4.636 4.480 -0.002 0.000 0.262 225 M C 2.447 178.608 176.300 -0.231 0.000 1.076 225 M CA 1.664 56.847 55.300 -0.195 0.000 1.143 225 M CB -0.636 31.769 32.600 -0.326 0.000 1.346 225 M HN 0.507 nan 8.290 nan 0.000 0.421 226 I N -2.499 117.822 120.570 -0.414 0.000 2.546 226 I HA -0.141 4.027 4.170 -0.002 0.000 0.255 226 I C 1.251 177.117 176.117 -0.417 0.000 1.163 226 I CA 1.427 62.421 61.300 -0.510 0.000 1.457 226 I CB -0.330 37.235 38.000 -0.724 0.000 1.092 226 I HN 0.066 nan 8.210 nan 0.000 0.434 227 F N 1.499 121.361 119.950 -0.147 0.000 2.749 227 F HA 0.383 4.909 4.527 -0.003 0.000 0.300 227 F C 0.861 176.694 175.800 0.055 0.000 1.103 227 F CA -0.687 57.299 58.000 -0.024 0.000 1.342 227 F CB -0.349 38.660 39.000 0.016 0.000 1.098 227 F HN -0.011 nan 8.300 nan 0.000 0.586 228 R N 0.981 121.580 120.500 0.166 0.000 3.264 228 R HA -0.237 4.102 4.340 -0.002 0.000 0.251 228 R C -0.006 176.397 176.300 0.172 0.000 0.971 228 R CA 0.530 56.722 56.100 0.154 0.000 0.658 228 R CB -1.728 28.660 30.300 0.146 0.000 1.095 228 R HN 0.311 nan 8.270 nan 0.000 0.443 229 K N 1.167 121.680 120.400 0.188 0.000 2.675 229 K HA 0.146 4.465 4.320 -0.002 0.000 0.224 229 K C -0.983 175.680 176.600 0.105 0.000 1.003 229 K CA -0.479 55.895 56.287 0.144 0.000 1.034 229 K CB 1.124 33.748 32.500 0.206 0.000 1.218 229 K HN 0.002 nan 8.250 nan 0.000 0.507 230 E N 5.169 125.405 120.200 0.061 0.000 2.129 230 E HA 0.324 4.672 4.350 -0.002 0.000 0.268 230 E C -2.266 174.300 176.600 -0.058 0.000 0.900 230 E CA -1.879 54.567 56.400 0.077 0.000 0.755 230 E CB 1.536 31.358 29.700 0.204 0.000 1.117 230 E HN 0.536 nan 8.360 nan 0.000 0.410 231 P HA 0.159 nan 4.420 nan 0.000 0.278 231 P C 0.606 177.807 177.300 -0.164 0.000 1.258 231 P CA -0.475 62.534 63.100 -0.152 0.000 0.811 231 P CB 0.774 32.240 31.700 -0.389 0.000 1.063 232 F N 0.471 120.233 119.950 -0.313 0.000 2.128 232 F HA 0.092 4.617 4.527 -0.003 0.000 0.295 232 F C 0.591 176.110 175.800 -0.467 0.000 1.100 232 F CA 0.929 58.658 58.000 -0.452 0.000 1.260 232 F CB -0.163 38.445 39.000 -0.653 0.000 1.009 232 F HN 0.035 nan 8.300 nan 0.000 0.476 233 F N 0.636 120.495 119.950 -0.152 0.000 2.332 233 F HA 0.235 4.761 4.527 -0.002 0.000 0.368 233 F C 0.336 176.087 175.800 -0.082 0.000 1.110 233 F CA -0.753 57.164 58.000 -0.138 0.000 1.087 233 F CB 0.026 39.043 39.000 0.027 0.000 1.235 233 F HN -0.030 nan 8.300 nan 0.000 0.470 234 H N 3.023 122.039 119.070 -0.090 0.000 2.432 234 H HA 0.348 4.903 4.556 -0.002 0.000 0.226 234 H C 0.415 175.774 175.328 0.052 0.000 1.634 234 H CA -0.391 55.539 56.048 -0.196 0.000 1.253 234 H CB 0.148 29.753 29.762 -0.261 0.000 1.584 234 H HN 0.797 nan 8.280 nan 0.000 0.545 235 G N 0.539 109.418 108.800 0.132 0.000 2.483 235 G HA2 -0.016 3.942 3.960 -0.002 0.000 0.248 235 G HA3 -0.016 3.942 3.960 -0.002 0.000 0.248 235 G C 0.295 175.244 174.900 0.083 0.000 1.248 235 G CA -0.424 44.694 45.100 0.030 0.000 0.838 235 G HN 0.747 nan 8.290 nan 0.000 0.566 236 H N -0.091 118.983 119.070 0.005 0.000 2.502 236 H HA 0.106 4.660 4.556 -0.002 0.000 0.283 236 H C 0.171 175.507 175.328 0.013 0.000 1.015 236 H CA 0.700 56.742 56.048 -0.009 0.000 1.298 236 H CB 0.457 30.218 29.762 -0.001 0.000 1.411 236 H HN 0.759 nan 8.280 nan 0.000 0.556 237 D N -2.335 118.149 120.400 0.139 0.000 2.779 237 D HA 0.032 4.670 4.640 -0.002 0.000 0.331 237 D C 0.024 176.360 176.300 0.060 0.000 1.331 237 D CA -0.777 53.280 54.000 0.096 0.000 0.866 237 D CB 0.195 41.081 40.800 0.143 0.000 1.409 237 D HN -0.289 nan 8.370 nan 0.000 0.486 238 N N -1.034 117.669 118.700 0.004 0.000 2.309 238 N HA -0.073 4.666 4.740 -0.002 0.000 0.182 238 N C 1.178 176.606 175.510 -0.136 0.000 1.018 238 N CA 1.114 54.097 53.050 -0.112 0.000 0.876 238 N CB -0.421 37.935 38.487 -0.218 0.000 0.972 238 N HN 0.411 nan 8.380 nan 0.000 0.434 239 Y N 0.782 121.104 120.300 0.037 0.000 2.153 239 Y HA -0.092 4.456 4.550 -0.002 0.000 0.289 239 Y C 2.273 178.267 175.900 0.157 0.000 1.127 239 Y CA 1.100 59.217 58.100 0.028 0.000 1.131 239 Y CB -0.527 37.764 38.460 -0.281 0.000 0.995 239 Y HN 0.026 nan 8.280 nan 0.000 0.505 240 D N -0.365 120.156 120.400 0.202 0.000 2.218 240 D HA -0.190 4.449 4.640 -0.002 0.000 0.204 240 D C 2.061 178.399 176.300 0.062 0.000 0.976 240 D CA 0.859 54.919 54.000 0.100 0.000 0.853 240 D CB -0.021 40.787 40.800 0.013 0.000 0.939 240 D HN 0.169 nan 8.370 nan 0.000 0.481 241 Q N -0.207 119.636 119.800 0.071 0.000 2.096 241 Q HA -0.121 4.217 4.340 -0.002 0.000 0.204 241 Q C 1.944 177.945 176.000 0.002 0.000 0.982 241 Q CA 1.130 56.963 55.803 0.049 0.000 0.850 241 Q CB -0.582 28.180 28.738 0.040 0.000 0.901 241 Q HN 0.392 nan 8.270 nan 0.000 0.422 242 L N -0.733 120.512 121.223 0.037 0.000 2.093 242 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 242 L C 2.048 178.912 176.870 -0.010 0.000 1.085 242 L CA 1.281 56.103 54.840 -0.030 0.000 0.755 242 L CB -0.518 41.493 42.059 -0.080 0.000 0.904 242 L HN 0.152 nan 8.230 nan 0.000 0.435 243 V N -0.287 119.669 119.914 0.070 0.000 2.295 243 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 243 V C 2.768 178.841 176.094 -0.036 0.000 1.049 243 V CA 1.591 63.917 62.300 0.044 0.000 1.024 243 V CB -0.804 31.069 31.823 0.083 0.000 0.648 243 V HN 0.408 nan 8.190 nan 0.000 0.447 244 R N -0.016 120.466 120.500 -0.029 0.000 2.091 244 R HA -0.081 4.257 4.340 -0.002 0.000 0.238 244 R C 2.122 178.420 176.300 -0.003 0.000 1.136 244 R CA 1.625 57.722 56.100 -0.005 0.000 0.959 244 R CB -1.000 29.338 30.300 0.063 0.000 0.856 244 R HN 0.489 nan 8.270 nan 0.000 0.437 245 I N 0.607 121.059 120.570 -0.197 0.000 2.202 245 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 245 I C 2.466 178.535 176.117 -0.080 0.000 1.091 245 I CA 1.400 62.446 61.300 -0.423 0.000 1.368 245 I CB -0.489 37.206 38.000 -0.509 0.000 1.058 245 I HN 0.084 nan 8.210 nan 0.000 0.410 246 A N 0.626 123.445 122.820 -0.001 0.000 1.978 246 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 246 A C 2.229 179.820 177.584 0.012 0.000 1.170 246 A CA 1.568 53.657 52.037 0.087 0.000 0.636 246 A CB -0.474 18.565 19.000 0.064 0.000 0.810 246 A HN 0.353 nan 8.150 nan 0.000 0.448 247 K N -0.754 119.562 120.400 -0.141 0.000 2.365 247 K HA 0.049 4.368 4.320 -0.002 0.000 0.199 247 K C 1.425 178.013 176.600 -0.019 0.000 1.045 247 K CA 0.995 57.131 56.287 -0.251 0.000 0.962 247 K CB 0.032 32.337 32.500 -0.325 0.000 0.759 247 K HN 0.390 nan 8.250 nan 0.000 0.469 248 V N 0.413 120.375 119.914 0.080 0.000 2.599 248 V HA -0.042 4.076 4.120 -0.002 0.000 0.237 248 V C 1.772 177.877 176.094 0.019 0.000 1.081 248 V CA 0.665 63.045 62.300 0.134 0.000 1.107 248 V CB -0.082 31.939 31.823 0.328 0.000 0.808 248 V HN 0.179 nan 8.190 nan 0.000 0.486 249 L N 0.581 121.828 121.223 0.040 0.000 2.478 249 L HA 0.342 4.681 4.340 -0.002 0.000 0.223 249 L C 1.130 178.077 176.870 0.130 0.000 1.140 249 L CA 0.909 55.745 54.840 -0.005 0.000 0.842 249 L CB -0.827 41.092 42.059 -0.234 0.000 0.953 249 L HN 0.610 nan 8.230 nan 0.000 0.452 250 G N 0.095 108.992 108.800 0.161 0.000 2.733 250 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.686 250 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.686 250 G C 0.567 175.588 174.900 0.201 0.000 1.373 250 G CA -0.113 45.095 45.100 0.181 0.000 0.838 250 G HN 0.211 nan 8.290 nan 0.000 0.588 251 T N -2.231 112.414 114.554 0.152 0.000 3.014 251 T HA 0.134 4.482 4.350 -0.002 0.000 0.263 251 T C 1.732 176.470 174.700 0.064 0.000 1.078 251 T CA 1.739 63.872 62.100 0.055 0.000 1.135 251 T CB 0.026 68.985 68.868 0.151 0.000 0.895 251 T HN 0.678 nan 8.240 nan 0.000 0.480 252 E N 1.572 121.843 120.200 0.118 0.000 2.038 252 E HA -0.154 4.194 4.350 -0.002 0.000 0.195 252 E C 1.916 178.563 176.600 0.079 0.000 1.000 252 E CA 1.593 58.065 56.400 0.119 0.000 0.803 252 E CB -0.143 29.613 29.700 0.093 0.000 0.750 252 E HN 0.460 nan 8.360 nan 0.000 0.448 253 D N 0.203 120.654 120.400 0.085 0.000 2.219 253 D HA -0.116 4.522 4.640 -0.002 0.000 0.205 253 D C 1.851 178.047 176.300 -0.172 0.000 0.970 253 D CA 0.403 54.460 54.000 0.095 0.000 0.851 253 D CB -0.118 40.856 40.800 0.290 0.000 0.943 253 D HN 0.059 nan 8.370 nan 0.000 0.488 254 L N -0.051 120.810 121.223 -0.604 0.000 2.005 254 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 254 L C 1.906 178.480 176.870 -0.492 0.000 1.072 254 L CA 1.703 55.879 54.840 -1.107 0.000 0.744 254 L CB -0.975 40.394 42.059 -1.150 0.000 0.895 254 L HN -0.027 nan 8.230 nan 0.000 0.433 255 Y N 0.168 120.353 120.300 -0.193 0.000 2.274 255 Y HA -0.184 4.365 4.550 -0.002 0.000 0.290 255 Y C 2.447 178.310 175.900 -0.061 0.000 1.145 255 Y CA 1.323 59.360 58.100 -0.105 0.000 1.203 255 Y CB -0.746 37.671 38.460 -0.072 0.000 0.984 255 Y HN 0.303 nan 8.280 nan 0.000 0.533 256 D N -1.326 119.130 120.400 0.093 0.000 2.117 256 D HA -0.211 4.427 4.640 -0.002 0.000 0.198 256 D C 1.969 178.325 176.300 0.093 0.000 0.982 256 D CA 1.175 55.221 54.000 0.076 0.000 0.828 256 D CB -0.669 40.175 40.800 0.074 0.000 0.967 256 D HN 0.345 nan 8.370 nan 0.000 0.464 257 Y N 1.443 121.714 120.300 -0.048 0.000 2.145 257 Y HA -0.166 4.382 4.550 -0.002 0.000 0.286 257 Y C 2.166 178.094 175.900 0.047 0.000 1.145 257 Y CA 1.165 59.272 58.100 0.011 0.000 1.148 257 Y CB -0.597 37.818 38.460 -0.075 0.000 0.981 257 Y HN -0.098 nan 8.280 nan 0.000 0.507 258 I N 0.208 120.718 120.570 -0.101 0.000 2.208 258 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 258 I C 2.070 178.143 176.117 -0.072 0.000 1.097 258 I CA 1.968 63.180 61.300 -0.147 0.000 1.363 258 I CB -0.467 37.506 38.000 -0.046 0.000 1.051 258 I HN 0.205 nan 8.210 nan 0.000 0.413 259 D N 0.571 120.959 120.400 -0.020 0.000 2.084 259 D HA -0.233 4.406 4.640 -0.002 0.000 0.194 259 D C 2.188 178.438 176.300 -0.083 0.000 0.990 259 D CA 1.271 55.254 54.000 -0.027 0.000 0.826 259 D CB -0.044 40.752 40.800 -0.006 0.000 0.971 259 D HN 0.128 nan 8.370 nan 0.000 0.453 260 K N -0.700 119.623 120.400 -0.129 0.000 2.074 260 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 260 K C 1.140 177.468 176.600 -0.453 0.000 1.048 260 K CA 1.272 57.383 56.287 -0.292 0.000 0.926 260 K CB -0.147 32.145 32.500 -0.346 0.000 0.713 260 K HN 0.286 nan 8.250 nan 0.000 0.444 261 Y N 0.227 120.397 120.300 -0.216 0.000 2.457 261 Y HA 0.140 4.689 4.550 -0.002 0.000 0.263 261 Y C 0.253 176.096 175.900 -0.095 0.000 1.164 261 Y CA -0.047 57.922 58.100 -0.219 0.000 1.274 261 Y CB 0.072 38.199 38.460 -0.555 0.000 1.097 261 Y HN 0.213 nan 8.280 nan 0.000 0.523 262 N N 1.069 119.770 118.700 0.001 0.000 2.725 262 N HA -0.233 4.506 4.740 -0.002 0.000 0.251 262 N C -0.842 174.702 175.510 0.058 0.000 1.031 262 N CA 0.283 53.348 53.050 0.025 0.000 0.720 262 N CB -1.365 37.141 38.487 0.032 0.000 0.930 262 N HN 0.372 nan 8.380 nan 0.000 0.543 263 I N 0.487 121.076 120.570 0.031 0.000 2.496 263 I HA 0.035 4.203 4.170 -0.002 0.000 0.285 263 I C 1.071 177.218 176.117 0.049 0.000 1.080 263 I CA -0.084 61.244 61.300 0.048 0.000 1.404 263 I CB 0.784 38.761 38.000 -0.039 0.000 1.403 263 I HN 0.211 nan 8.210 nan 0.000 0.539 264 E N 6.672 126.913 120.200 0.069 0.000 2.052 264 E HA 0.167 4.516 4.350 -0.002 0.000 0.283 264 E C -1.033 175.627 176.600 0.100 0.000 1.071 264 E CA -0.883 55.562 56.400 0.074 0.000 0.851 264 E CB 0.936 30.677 29.700 0.068 0.000 1.066 264 E HN 0.333 nan 8.360 nan 0.000 0.396 265 L N 5.212 126.504 121.223 0.115 0.000 2.331 265 L HA 0.110 4.449 4.340 -0.002 0.000 0.278 265 L C 0.164 177.184 176.870 0.250 0.000 1.106 265 L CA 0.062 55.008 54.840 0.177 0.000 0.824 265 L CB 1.068 43.222 42.059 0.157 0.000 1.142 265 L HN 0.497 nan 8.230 nan 0.000 0.443 266 D N 7.051 127.675 120.400 0.372 0.000 2.531 266 D HA -0.027 4.612 4.640 -0.002 0.000 0.239 266 D C -1.588 174.858 176.300 0.243 0.000 1.144 266 D CA -0.836 53.343 54.000 0.298 0.000 0.869 266 D CB 1.463 42.474 40.800 0.350 0.000 1.160 266 D HN 0.439 nan 8.370 nan 0.000 0.484 267 P HA -0.187 nan 4.420 nan 0.000 0.220 267 P C 1.182 178.509 177.300 0.044 0.000 1.144 267 P CA 1.085 64.235 63.100 0.082 0.000 0.800 267 P CB -0.054 31.669 31.700 0.038 0.000 0.772 268 R N -1.579 118.882 120.500 -0.065 0.000 2.189 268 R HA -0.040 4.299 4.340 -0.002 0.000 0.223 268 R C 1.881 178.145 176.300 -0.061 0.000 1.092 268 R CA 0.852 56.857 56.100 -0.159 0.000 0.989 268 R CB -1.364 28.703 30.300 -0.389 0.000 0.876 268 R HN 0.034 nan 8.270 nan 0.000 0.457 269 F N 2.563 122.571 119.950 0.095 0.000 2.216 269 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 269 F C 1.870 177.743 175.800 0.121 0.000 1.085 269 F CA 1.053 59.131 58.000 0.130 0.000 1.326 269 F CB -0.511 38.577 39.000 0.146 0.000 1.027 269 F HN 0.057 nan 8.300 nan 0.000 0.497 270 N N 0.414 119.290 118.700 0.294 0.000 2.094 270 N HA -0.198 4.541 4.740 -0.002 0.000 0.191 270 N C 1.404 177.004 175.510 0.150 0.000 1.023 270 N CA 1.844 55.016 53.050 0.203 0.000 0.857 270 N CB -0.623 37.939 38.487 0.125 0.000 1.013 270 N HN 0.373 nan 8.380 nan 0.000 0.426 271 D N 0.669 121.137 120.400 0.112 0.000 2.183 271 D HA 0.004 4.643 4.640 -0.002 0.000 0.205 271 D C 2.097 178.457 176.300 0.100 0.000 0.962 271 D CA 0.490 54.537 54.000 0.078 0.000 0.849 271 D CB 0.180 41.002 40.800 0.037 0.000 0.978 271 D HN 0.460 nan 8.370 nan 0.000 0.488 272 I N -1.701 118.949 120.570 0.133 0.000 2.716 272 I HA -0.020 4.149 4.170 -0.002 0.000 0.259 272 I C 2.141 178.382 176.117 0.206 0.000 1.172 272 I CA 0.446 61.837 61.300 0.151 0.000 1.478 272 I CB -0.277 37.799 38.000 0.128 0.000 1.104 272 I HN -0.165 nan 8.210 nan 0.000 0.439 273 L N 1.709 123.080 121.223 0.246 0.000 2.093 273 L HA 0.142 4.481 4.340 -0.002 0.000 0.208 273 L C 1.830 178.848 176.870 0.247 0.000 1.085 273 L CA 1.082 56.069 54.840 0.244 0.000 0.755 273 L CB -1.263 40.909 42.059 0.188 0.000 0.904 273 L HN 0.639 nan 8.230 nan 0.000 0.435 274 G N 0.144 109.038 108.800 0.156 0.000 2.564 274 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.273 274 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.273 274 G C -0.001 174.851 174.900 -0.080 0.000 1.242 274 G CA -0.055 45.047 45.100 0.003 0.000 0.951 274 G HN 0.275 nan 8.290 nan 0.000 0.564 275 R N 0.703 120.985 120.500 -0.363 0.000 2.502 275 R HA 0.504 4.843 4.340 -0.002 0.000 0.300 275 R C -1.247 174.736 176.300 -0.528 0.000 0.984 275 R CA -0.536 55.408 56.100 -0.260 0.000 0.882 275 R CB 0.992 31.218 30.300 -0.123 0.000 1.180 275 R HN 0.773 nan 8.270 nan 0.000 0.444 276 H N 0.728 119.837 119.070 0.065 0.000 2.771 276 H HA 0.195 4.750 4.556 -0.002 0.000 0.361 276 H C -0.206 175.147 175.328 0.043 0.000 1.108 276 H CA -0.575 55.501 56.048 0.047 0.000 1.201 276 H CB 2.233 32.024 29.762 0.049 0.000 1.681 276 H HN 0.669 nan 8.280 nan 0.000 0.534 277 S N 2.052 117.836 115.700 0.140 0.000 2.603 277 S HA 0.235 4.704 4.470 -0.002 0.000 0.268 277 S C 0.521 175.160 174.600 0.064 0.000 1.317 277 S CA -0.906 57.340 58.200 0.076 0.000 1.012 277 S CB 1.603 64.826 63.200 0.038 0.000 0.926 277 S HN 0.616 nan 8.310 nan 0.000 0.539 278 R N 1.143 121.661 120.500 0.030 0.000 2.370 278 R HA 0.156 4.495 4.340 -0.002 0.000 0.309 278 R C -0.552 175.697 176.300 -0.085 0.000 1.059 278 R CA -0.348 55.741 56.100 -0.020 0.000 0.981 278 R CB 0.270 30.558 30.300 -0.020 0.000 0.972 278 R HN 0.434 nan 8.270 nan 0.000 0.437 279 K N 3.905 124.226 120.400 -0.132 0.000 2.218 279 K HA 0.167 4.485 4.320 -0.002 0.000 0.276 279 K C -0.021 176.398 176.600 -0.301 0.000 1.022 279 K CA -0.306 55.877 56.287 -0.174 0.000 0.946 279 K CB 0.867 33.295 32.500 -0.120 0.000 1.000 279 K HN 0.562 nan 8.250 nan 0.000 0.468 280 R N 1.328 121.692 120.500 -0.226 0.000 2.389 280 R HA 0.044 4.383 4.340 -0.002 0.000 0.295 280 R C 0.730 176.958 176.300 -0.120 0.000 1.075 280 R CA -0.006 55.981 56.100 -0.188 0.000 1.005 280 R CB 0.298 30.548 30.300 -0.084 0.000 0.987 280 R HN 0.674 nan 8.270 nan 0.000 0.452 281 W N 1.910 123.287 121.300 0.128 0.000 2.341 281 W HA -0.243 4.416 4.660 -0.003 0.000 0.283 281 W C 1.970 178.552 176.519 0.105 0.000 1.215 281 W CA 1.040 58.525 57.345 0.232 0.000 1.211 281 W CB -0.020 29.579 29.460 0.232 0.000 1.131 281 W HN 0.717 nan 8.180 nan 0.000 0.552 282 E N 1.935 122.244 120.200 0.181 0.000 2.204 282 E HA -0.296 4.052 4.350 -0.002 0.000 0.195 282 E C 1.967 178.478 176.600 -0.147 0.000 0.990 282 E CA 1.540 57.964 56.400 0.040 0.000 0.821 282 E CB -0.631 29.080 29.700 0.018 0.000 0.750 282 E HN 0.448 nan 8.360 nan 0.000 0.477 283 R N 0.404 120.729 120.500 -0.292 0.000 2.241 283 R HA -0.090 4.249 4.340 -0.002 0.000 0.224 283 R C 1.123 176.992 176.300 -0.719 0.000 1.101 283 R CA 1.381 57.174 56.100 -0.512 0.000 0.995 283 R CB -0.427 29.519 30.300 -0.590 0.000 0.870 283 R HN 0.174 nan 8.270 nan 0.000 0.463 284 F N 0.129 119.860 119.950 -0.365 0.000 2.776 284 F HA 0.276 4.801 4.527 -0.003 0.000 0.300 284 F C 0.251 175.666 175.800 -0.642 0.000 1.116 284 F CA -0.442 57.217 58.000 -0.569 0.000 1.375 284 F CB 0.457 38.794 39.000 -1.105 0.000 1.109 284 F HN -0.206 nan 8.300 nan 0.000 0.585 285 V N 1.846 121.501 119.914 -0.432 0.000 2.498 285 V HA 0.244 4.363 4.120 -0.002 0.000 0.279 285 V C -0.096 175.615 176.094 -0.638 0.000 1.048 285 V CA -0.416 61.732 62.300 -0.252 0.000 0.967 285 V CB 0.516 32.333 31.823 -0.011 0.000 0.988 285 V HN 0.189 nan 8.190 nan 0.000 0.473 286 H N 1.796 120.935 119.070 0.115 0.000 2.966 286 H HA 0.254 4.808 4.556 -0.003 0.000 0.330 286 H C 1.142 176.530 175.328 0.099 0.000 1.292 286 H CA -0.061 56.036 56.048 0.083 0.000 1.127 286 H CB 1.716 31.521 29.762 0.072 0.000 1.863 286 H HN 0.587 nan 8.280 nan 0.000 0.543 287 S N 0.208 116.034 115.700 0.210 0.000 2.402 287 S HA -0.176 4.292 4.470 -0.002 0.000 0.233 287 S C 1.042 175.745 174.600 0.171 0.000 1.030 287 S CA 1.500 59.790 58.200 0.150 0.000 1.003 287 S CB -0.045 63.218 63.200 0.105 0.000 0.813 287 S HN 0.515 nan 8.310 nan 0.000 0.477 288 E N 2.096 122.412 120.200 0.193 0.000 2.371 288 E HA 0.040 4.389 4.350 -0.002 0.000 0.194 288 E C 1.203 177.977 176.600 0.290 0.000 1.012 288 E CA 0.848 57.370 56.400 0.203 0.000 0.860 288 E CB -0.354 29.437 29.700 0.152 0.000 0.811 288 E HN 0.959 nan 8.360 nan 0.000 0.502 289 N N -0.186 118.664 118.700 0.250 0.000 2.166 289 N HA -0.098 4.641 4.740 -0.002 0.000 0.213 289 N C 1.478 177.009 175.510 0.035 0.000 1.222 289 N CA 0.443 53.572 53.050 0.132 0.000 0.900 289 N CB -0.223 38.367 38.487 0.173 0.000 1.055 289 N HN -0.052 nan 8.380 nan 0.000 0.515 290 Q N 1.318 121.213 119.800 0.157 0.000 2.197 290 Q HA -0.271 4.068 4.340 -0.002 0.000 0.207 290 Q C 1.646 177.687 176.000 0.069 0.000 0.984 290 Q CA 2.078 57.947 55.803 0.110 0.000 0.869 290 Q CB -1.352 27.458 28.738 0.121 0.000 0.906 290 Q HN 0.729 nan 8.270 nan 0.000 0.426 291 H N 0.006 119.100 119.070 0.041 0.000 2.521 291 H HA 0.035 4.590 4.556 -0.002 0.000 0.286 291 H C 1.351 176.691 175.328 0.019 0.000 1.034 291 H CA 1.160 57.226 56.048 0.029 0.000 1.278 291 H CB -0.147 29.633 29.762 0.030 0.000 1.386 291 H HN 0.390 nan 8.280 nan 0.000 0.567 292 L N 0.860 121.812 121.223 -0.451 0.000 2.590 292 L HA 0.206 4.544 4.340 -0.002 0.000 0.227 292 L C 0.234 176.984 176.870 -0.200 0.000 1.099 292 L CA -0.165 54.478 54.840 -0.328 0.000 0.872 292 L CB 0.697 42.505 42.059 -0.418 0.000 1.088 292 L HN -0.038 nan 8.230 nan 0.000 0.479 293 V N 0.101 119.927 119.914 -0.146 0.000 2.532 293 V HA 0.565 4.683 4.120 -0.002 0.000 0.295 293 V C 0.091 176.156 176.094 -0.048 0.000 1.041 293 V CA -0.396 61.835 62.300 -0.114 0.000 0.926 293 V CB 1.550 33.355 31.823 -0.031 0.000 0.992 293 V HN 0.350 nan 8.190 nan 0.000 0.457 294 S N 3.218 118.885 115.700 -0.055 0.000 2.570 294 S HA 0.557 5.025 4.470 -0.002 0.000 0.270 294 S C -2.561 172.022 174.600 -0.029 0.000 1.149 294 S CA -1.273 56.917 58.200 -0.017 0.000 0.837 294 S CB 1.993 65.197 63.200 0.006 0.000 1.124 294 S HN 0.345 nan 8.310 nan 0.000 0.465 295 P HA -0.109 nan 4.420 nan 0.000 0.216 295 P C 0.870 178.163 177.300 -0.012 0.000 1.150 295 P CA 1.542 64.643 63.100 0.002 0.000 0.843 295 P CB -0.012 31.698 31.700 0.016 0.000 0.787 296 E N -0.166 120.035 120.200 0.001 0.000 2.051 296 E HA -0.140 4.208 4.350 -0.002 0.000 0.192 296 E C 2.169 178.713 176.600 -0.094 0.000 0.991 296 E CA 1.536 57.964 56.400 0.047 0.000 0.799 296 E CB -1.281 28.463 29.700 0.073 0.000 0.748 296 E HN 0.158 nan 8.360 nan 0.000 0.449 297 A N 0.878 123.565 122.820 -0.221 0.000 1.902 297 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 297 A C 2.215 179.439 177.584 -0.600 0.000 1.181 297 A CA 1.280 52.923 52.037 -0.658 0.000 0.623 297 A CB -0.701 18.013 19.000 -0.476 0.000 0.818 297 A HN 0.194 nan 8.150 nan 0.000 0.443 298 L N -1.001 119.991 121.223 -0.384 0.000 2.109 298 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 298 L C 2.349 179.011 176.870 -0.346 0.000 1.086 298 L CA 1.659 56.252 54.840 -0.410 0.000 0.760 298 L CB -0.630 41.344 42.059 -0.141 0.000 0.910 298 L HN 0.447 nan 8.230 nan 0.000 0.437 299 D N 0.029 120.334 120.400 -0.158 0.000 2.097 299 D HA -0.260 4.379 4.640 -0.002 0.000 0.195 299 D C 2.010 178.229 176.300 -0.135 0.000 0.989 299 D CA 1.075 55.057 54.000 -0.029 0.000 0.827 299 D CB 0.004 40.886 40.800 0.138 0.000 0.966 299 D HN 0.167 nan 8.370 nan 0.000 0.456 300 F N 0.770 120.344 119.950 -0.628 0.000 2.075 300 F HA -0.096 4.430 4.527 -0.003 0.000 0.297 300 F C 1.920 177.335 175.800 -0.642 0.000 1.113 300 F CA 0.994 58.427 58.000 -0.944 0.000 1.218 300 F CB -0.984 37.217 39.000 -1.330 0.000 0.984 300 F HN 0.100 nan 8.300 nan 0.000 0.472 301 L N 0.941 121.597 121.223 -0.945 0.000 2.042 301 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 301 L C 2.005 178.414 176.870 -0.769 0.000 1.076 301 L CA 2.494 56.701 54.840 -1.055 0.000 0.749 301 L CB -1.373 39.949 42.059 -1.229 0.000 0.893 301 L HN 0.271 nan 8.230 nan 0.000 0.432 302 D N -0.798 119.277 120.400 -0.541 0.000 2.182 302 D HA -0.225 4.413 4.640 -0.002 0.000 0.201 302 D C 1.923 178.190 176.300 -0.056 0.000 0.986 302 D CA 1.388 55.352 54.000 -0.061 0.000 0.847 302 D CB 0.049 40.947 40.800 0.164 0.000 0.942 302 D HN 0.373 nan 8.370 nan 0.000 0.467 303 K N -0.798 119.509 120.400 -0.155 0.000 2.459 303 K HA 0.107 4.426 4.320 -0.002 0.000 0.193 303 K C 1.594 178.119 176.600 -0.126 0.000 1.030 303 K CA 0.155 56.395 56.287 -0.077 0.000 1.026 303 K CB 0.450 32.953 32.500 0.006 0.000 0.809 303 K HN 0.256 nan 8.250 nan 0.000 0.504 304 L N 0.095 121.143 121.223 -0.293 0.000 2.269 304 L HA 0.091 4.430 4.340 -0.002 0.000 0.200 304 L C 0.861 177.600 176.870 -0.219 0.000 1.069 304 L CA 0.215 54.878 54.840 -0.295 0.000 0.804 304 L CB 0.097 41.827 42.059 -0.548 0.000 0.987 304 L HN 0.057 nan 8.230 nan 0.000 0.468 305 L N 2.678 123.721 121.223 -0.300 0.000 2.391 305 L HA 0.162 4.501 4.340 -0.002 0.000 0.249 305 L C -0.339 176.563 176.870 0.054 0.000 1.308 305 L CA -0.019 54.642 54.840 -0.299 0.000 1.209 305 L CB -0.554 41.314 42.059 -0.319 0.000 1.401 305 L HN 0.173 nan 8.230 nan 0.000 0.416 306 R N 0.441 121.058 120.500 0.195 0.000 2.670 306 R HA 0.237 4.575 4.340 -0.002 0.000 0.289 306 R C 0.183 176.509 176.300 0.042 0.000 0.965 306 R CA -0.768 55.391 56.100 0.099 0.000 0.899 306 R CB 1.336 31.678 30.300 0.070 0.000 1.173 306 R HN 0.130 nan 8.270 nan 0.000 0.456 307 Y N 0.204 120.437 120.300 -0.112 0.000 2.114 307 Y HA -0.175 4.374 4.550 -0.002 0.000 0.284 307 Y C 1.177 176.524 175.900 -0.921 0.000 1.143 307 Y CA 1.365 59.119 58.100 -0.575 0.000 1.135 307 Y CB -0.026 38.074 38.460 -0.600 0.000 0.980 307 Y HN 0.458 nan 8.280 nan 0.000 0.499 308 D N 0.576 120.751 120.400 -0.374 0.000 2.349 308 D HA -0.074 4.564 4.640 -0.002 0.000 0.266 308 D C 1.346 177.576 176.300 -0.117 0.000 1.293 308 D CA 0.113 54.002 54.000 -0.185 0.000 0.926 308 D CB 0.046 40.916 40.800 0.117 0.000 1.090 308 D HN 0.476 nan 8.370 nan 0.000 0.502 309 H N 2.895 121.933 119.070 -0.053 0.000 2.422 309 H HA -0.160 4.394 4.556 -0.002 0.000 0.298 309 H C 0.920 176.292 175.328 0.072 0.000 1.098 309 H CA 1.001 57.055 56.048 0.010 0.000 1.315 309 H CB -0.039 29.730 29.762 0.010 0.000 1.382 309 H HN 0.536 nan 8.280 nan 0.000 0.523 310 Q N 1.019 120.657 119.800 -0.269 0.000 2.224 310 Q HA -0.073 4.266 4.340 -0.002 0.000 0.203 310 Q C 2.332 178.339 176.000 0.012 0.000 0.970 310 Q CA 1.615 57.377 55.803 -0.068 0.000 0.865 310 Q CB 0.113 28.816 28.738 -0.057 0.000 0.922 310 Q HN 0.649 nan 8.270 nan 0.000 0.445 311 S N -0.352 115.357 115.700 0.015 0.000 2.558 311 S HA 0.091 4.560 4.470 -0.002 0.000 0.217 311 S C 0.607 175.241 174.600 0.055 0.000 0.975 311 S CA -0.387 57.839 58.200 0.042 0.000 0.912 311 S CB 0.179 63.408 63.200 0.048 0.000 0.776 311 S HN 0.121 nan 8.310 nan 0.000 0.526 312 R N 0.722 121.261 120.500 0.065 0.000 2.582 312 R HA 0.422 4.761 4.340 -0.002 0.000 0.271 312 R C -0.161 176.185 176.300 0.076 0.000 1.078 312 R CA -0.465 55.678 56.100 0.071 0.000 1.127 312 R CB 0.395 30.755 30.300 0.099 0.000 1.038 312 R HN 0.298 nan 8.270 nan 0.000 0.500 313 L N 1.558 122.826 121.223 0.076 0.000 2.483 313 L HA 0.038 4.376 4.340 -0.002 0.000 0.276 313 L C 1.132 178.072 176.870 0.117 0.000 1.213 313 L CA 0.081 54.988 54.840 0.112 0.000 0.843 313 L CB 0.462 42.622 42.059 0.167 0.000 1.107 313 L HN 0.784 nan 8.230 nan 0.000 0.487 314 T N -0.584 114.036 114.554 0.110 0.000 2.816 314 T HA 0.336 4.685 4.350 -0.002 0.000 0.282 314 T C 1.128 175.915 174.700 0.144 0.000 0.993 314 T CA -0.232 61.936 62.100 0.114 0.000 0.994 314 T CB 1.383 70.282 68.868 0.052 0.000 1.025 314 T HN 0.638 nan 8.240 nan 0.000 0.529 315 A N 0.694 123.619 122.820 0.175 0.000 1.933 315 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 315 A C 2.491 180.113 177.584 0.063 0.000 1.175 315 A CA 0.968 53.076 52.037 0.119 0.000 0.628 315 A CB -0.729 18.327 19.000 0.094 0.000 0.814 315 A HN 0.702 nan 8.150 nan 0.000 0.444 316 R N 0.112 120.658 120.500 0.076 0.000 2.075 316 R HA -0.087 4.251 4.340 -0.002 0.000 0.232 316 R C 1.900 178.243 176.300 0.070 0.000 1.126 316 R CA 1.836 57.967 56.100 0.052 0.000 0.963 316 R CB -0.635 29.695 30.300 0.049 0.000 0.858 316 R HN 0.757 nan 8.270 nan 0.000 0.435 317 E N -0.350 119.904 120.200 0.090 0.000 2.077 317 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 317 E C 1.913 178.624 176.600 0.186 0.000 0.989 317 E CA 1.239 57.713 56.400 0.123 0.000 0.800 317 E CB -0.119 29.652 29.700 0.119 0.000 0.746 317 E HN 0.344 nan 8.360 nan 0.000 0.452 318 A N 1.015 123.963 122.820 0.215 0.000 1.908 318 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 318 A C 2.131 179.840 177.584 0.208 0.000 1.181 318 A CA 1.435 53.662 52.037 0.318 0.000 0.627 318 A CB -0.484 18.766 19.000 0.417 0.000 0.818 318 A HN 0.164 nan 8.150 nan 0.000 0.445 319 M N -0.832 118.802 119.600 0.057 0.000 2.358 319 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 319 M C 1.378 177.829 176.300 0.251 0.000 1.064 319 M CA 1.328 56.633 55.300 0.010 0.000 1.093 319 M CB -0.247 32.279 32.600 -0.124 0.000 1.401 319 M HN 0.455 nan 8.290 nan 0.000 0.440 320 E N -1.132 119.205 120.200 0.229 0.000 2.479 320 E HA 0.002 4.350 4.350 -0.002 0.000 0.193 320 E C 0.445 177.191 176.600 0.244 0.000 1.049 320 E CA -0.159 56.387 56.400 0.244 0.000 0.870 320 E CB 0.114 29.916 29.700 0.171 0.000 0.944 320 E HN 0.352 nan 8.360 nan 0.000 0.492 321 H N 1.027 120.176 119.070 0.132 0.000 2.815 321 H HA 0.016 4.570 4.556 -0.003 0.000 0.350 321 H C -1.765 173.323 175.328 -0.399 0.000 1.080 321 H CA -1.557 54.445 56.048 -0.078 0.000 1.433 321 H CB 1.325 30.988 29.762 -0.166 0.000 1.432 321 H HN -0.142 nan 8.280 nan 0.000 0.592 322 P HA -0.211 nan 4.420 nan 0.000 0.218 322 P C 1.137 178.025 177.300 -0.686 0.000 1.146 322 P CA 1.170 63.348 63.100 -1.536 0.000 0.820 322 P CB -0.247 30.847 31.700 -1.009 0.000 0.778 323 Y N -0.521 119.553 120.300 -0.376 0.000 2.241 323 Y HA -0.192 4.357 4.550 -0.002 0.000 0.286 323 Y C 1.397 176.863 175.900 -0.723 0.000 1.166 323 Y CA 1.519 59.266 58.100 -0.589 0.000 1.203 323 Y CB -0.817 37.090 38.460 -0.921 0.000 0.977 323 Y HN -0.101 nan 8.280 nan 0.000 0.529 324 F N -2.542 117.240 119.950 -0.281 0.000 2.727 324 F HA 0.085 4.611 4.527 -0.002 0.000 0.302 324 F C 1.372 177.066 175.800 -0.177 0.000 1.097 324 F CA -0.611 57.188 58.000 -0.335 0.000 1.330 324 F CB -0.708 38.121 39.000 -0.285 0.000 1.084 324 F HN -0.027 nan 8.300 nan 0.000 0.578 325 Y N 1.035 121.288 120.300 -0.078 0.000 2.193 325 Y HA -0.276 4.272 4.550 -0.003 0.000 0.285 325 Y C 2.821 178.673 175.900 -0.080 0.000 1.166 325 Y CA 1.513 59.569 58.100 -0.073 0.000 1.181 325 Y CB -1.671 36.753 38.460 -0.060 0.000 0.976 325 Y HN 0.200 nan 8.280 nan 0.000 0.520 326 T N -3.240 111.366 114.554 0.086 0.000 2.942 326 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 326 T C 2.026 176.780 174.700 0.090 0.000 1.062 326 T CA 1.143 63.291 62.100 0.081 0.000 1.139 326 T CB -0.953 67.980 68.868 0.109 0.000 0.883 326 T HN 0.074 nan 8.240 nan 0.000 0.468 327 V N 1.576 121.471 119.914 -0.031 0.000 2.270 327 V HA -0.125 3.993 4.120 -0.002 0.000 0.245 327 V C 2.935 178.933 176.094 -0.161 0.000 1.043 327 V CA 1.402 63.635 62.300 -0.113 0.000 1.014 327 V CB -0.904 30.695 31.823 -0.373 0.000 0.645 327 V HN 0.365 nan 8.190 nan 0.000 0.447 328 V N 0.038 119.783 119.914 -0.281 0.000 2.332 328 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 328 V C 2.492 178.536 176.094 -0.082 0.000 1.055 328 V CA 2.397 64.561 62.300 -0.225 0.000 1.038 328 V CB -0.725 30.993 31.823 -0.175 0.000 0.651 328 V HN 0.548 nan 8.190 nan 0.000 0.450 329 K N -0.038 120.334 120.400 -0.047 0.000 2.002 329 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 329 K C 1.857 178.454 176.600 -0.006 0.000 1.048 329 K CA 2.103 58.373 56.287 -0.027 0.000 0.930 329 K CB -0.295 32.194 32.500 -0.019 0.000 0.714 329 K HN 0.443 nan 8.250 nan 0.000 0.438 330 D N 0.746 121.162 120.400 0.026 0.000 2.218 330 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 330 D C 1.411 177.743 176.300 0.053 0.000 0.976 330 D CA 0.997 55.026 54.000 0.048 0.000 0.853 330 D CB -0.018 40.852 40.800 0.118 0.000 0.939 330 D HN 0.345 nan 8.370 nan 0.000 0.481 331 Q N -0.379 119.447 119.800 0.044 0.000 2.415 331 Q HA 0.282 4.620 4.340 -0.002 0.000 0.206 331 Q C 0.149 176.166 176.000 0.029 0.000 0.946 331 Q CA -0.034 55.800 55.803 0.051 0.000 0.951 331 Q CB 0.528 29.294 28.738 0.047 0.000 1.026 331 Q HN 0.152 nan 8.270 nan 0.000 0.510 332 A N 0.000 122.828 122.820 0.013 0.000 2.254 332 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 332 A CA 0.000 52.040 52.037 0.005 0.000 0.836 332 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 332 A HN 0.000 nan 8.150 nan 0.000 0.486