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 1n60_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 I N 3.373 123.951 120.570 0.012 0.000 2.307 2 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 2 I C -2.264 173.871 176.117 0.031 0.000 1.021 2 I CA -2.035 59.276 61.300 0.018 0.000 1.224 2 I CB 0.343 38.349 38.000 0.010 0.000 1.376 2 I HN 0.088 nan 8.210 nan 0.000 0.470 3 P HA 0.170 nan 4.420 nan 0.000 0.272 3 P C 0.419 177.772 177.300 0.089 0.000 1.230 3 P CA -0.174 62.977 63.100 0.084 0.000 0.788 3 P CB 0.684 32.477 31.700 0.155 0.000 0.949 4 G N 0.764 109.620 108.800 0.094 0.000 2.569 4 G HA2 0.230 4.190 3.960 -0.000 0.000 0.249 4 G HA3 0.230 4.190 3.960 -0.000 0.000 0.249 4 G C -0.150 174.835 174.900 0.142 0.000 1.216 4 G CA -0.272 44.878 45.100 0.083 0.000 0.845 4 G HN 0.438 nan 8.290 nan 0.000 0.568 5 S N -0.420 115.307 115.700 0.045 0.000 2.573 5 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 5 S C -0.380 174.248 174.600 0.047 0.000 1.346 5 S CA 0.302 58.471 58.200 -0.052 0.000 1.034 5 S CB 0.128 63.270 63.200 -0.096 0.000 0.879 5 S HN 0.629 nan 8.310 nan 0.000 0.528 6 F N -1.002 118.916 119.950 -0.052 0.000 2.686 6 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 6 F C -1.131 174.626 175.800 -0.072 0.000 1.128 6 F CA -1.459 56.493 58.000 -0.079 0.000 0.946 6 F CB 0.708 39.693 39.000 -0.024 0.000 1.336 6 F HN 0.218 nan 8.300 nan 0.000 0.457 7 D N 0.728 121.161 120.400 0.054 0.000 2.225 7 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 7 D C -1.611 174.869 176.300 0.300 0.000 1.052 7 D CA 0.158 54.187 54.000 0.047 0.000 0.909 7 D CB 1.559 42.374 40.800 0.026 0.000 1.186 7 D HN 0.660 nan 8.370 nan 0.000 0.431 8 Y N 1.945 122.209 120.300 -0.060 0.000 2.364 8 Y HA 0.301 4.851 4.550 -0.000 0.000 0.340 8 Y C -0.731 175.026 175.900 -0.238 0.000 0.975 8 Y CA -0.464 57.660 58.100 0.039 0.000 1.089 8 Y CB 0.926 39.465 38.460 0.133 0.000 1.192 8 Y HN 0.345 nan 8.280 nan 0.000 0.454 9 H N 5.729 124.599 119.070 -0.333 0.000 2.690 9 H HA 0.536 5.092 4.556 -0.000 0.000 0.368 9 H C -0.636 174.408 175.328 -0.473 0.000 1.150 9 H CA -1.098 54.781 56.048 -0.282 0.000 1.174 9 H CB 2.073 31.773 29.762 -0.104 0.000 1.684 9 H HN 0.520 nan 8.280 nan 0.000 0.538 10 R N 2.611 123.011 120.500 -0.167 0.000 2.651 10 R HA 0.239 4.579 4.340 -0.000 0.000 0.282 10 R C -2.662 173.613 176.300 -0.041 0.000 1.565 10 R CA -1.683 54.333 56.100 -0.140 0.000 1.661 10 R CB 1.009 31.253 30.300 -0.092 0.000 1.189 10 R HN 0.494 nan 8.270 nan 0.000 0.621 11 P HA 0.094 nan 4.420 nan 0.000 0.269 11 P C 0.010 177.301 177.300 -0.014 0.000 1.209 11 P CA -0.145 62.944 63.100 -0.018 0.000 0.776 11 P CB 1.231 32.913 31.700 -0.030 0.000 0.876 12 K N 0.068 120.464 120.400 -0.008 0.000 2.379 12 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 12 K C 0.901 177.497 176.600 -0.006 0.000 1.031 12 K CA 0.334 56.618 56.287 -0.004 0.000 1.037 12 K CB 0.196 32.696 32.500 -0.000 0.000 0.824 12 K HN 0.617 nan 8.250 nan 0.000 0.516 13 S N -1.434 114.260 115.700 -0.010 0.000 2.638 13 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 13 S C 0.756 175.347 174.600 -0.015 0.000 1.157 13 S CA -0.906 57.288 58.200 -0.011 0.000 0.826 13 S CB 0.790 63.984 63.200 -0.010 0.000 1.139 13 S HN -0.036 nan 8.310 nan 0.000 0.474 14 I N 1.081 121.642 120.570 -0.014 0.000 2.208 14 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 14 I C 2.908 179.014 176.117 -0.018 0.000 1.097 14 I CA 1.828 63.119 61.300 -0.016 0.000 1.363 14 I CB -0.771 37.220 38.000 -0.014 0.000 1.051 14 I HN 0.873 nan 8.210 nan 0.000 0.413 15 A N 0.534 123.344 122.820 -0.017 0.000 1.902 15 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 15 A C 1.907 179.477 177.584 -0.024 0.000 1.181 15 A CA 2.207 54.233 52.037 -0.018 0.000 0.623 15 A CB -0.613 18.378 19.000 -0.015 0.000 0.818 15 A HN 0.350 nan 8.150 nan 0.000 0.443 16 D N 0.041 120.427 120.400 -0.024 0.000 2.117 16 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 16 D C 2.247 178.521 176.300 -0.043 0.000 0.987 16 D CA 1.505 55.487 54.000 -0.030 0.000 0.829 16 D CB -0.468 40.318 40.800 -0.023 0.000 0.961 16 D HN 0.415 nan 8.370 nan 0.000 0.460 17 A N 0.537 123.334 122.820 -0.039 0.000 1.883 17 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 17 A C 2.503 180.056 177.584 -0.052 0.000 1.186 17 A CA 1.461 53.470 52.037 -0.048 0.000 0.624 17 A CB -0.907 18.073 19.000 -0.034 0.000 0.822 17 A HN 0.148 nan 8.150 nan 0.000 0.444 18 V N -0.169 119.722 119.914 -0.038 0.000 2.332 18 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 18 V C 3.053 179.120 176.094 -0.045 0.000 1.055 18 V CA 2.049 64.328 62.300 -0.035 0.000 1.038 18 V CB -1.205 30.604 31.823 -0.023 0.000 0.651 18 V HN 0.639 nan 8.190 nan 0.000 0.450 19 A N -0.638 122.154 122.820 -0.048 0.000 1.933 19 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 19 A C 2.136 179.671 177.584 -0.082 0.000 1.175 19 A CA 1.751 53.755 52.037 -0.055 0.000 0.628 19 A CB -0.515 18.457 19.000 -0.046 0.000 0.814 19 A HN 0.407 nan 8.150 nan 0.000 0.444 20 L N -0.203 120.956 121.223 -0.108 0.000 1.994 20 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 20 L C 2.429 179.195 176.870 -0.172 0.000 1.071 20 L CA 1.600 56.333 54.840 -0.177 0.000 0.745 20 L CB -0.818 41.107 42.059 -0.224 0.000 0.892 20 L HN 0.416 nan 8.230 nan 0.000 0.431 21 L N -1.520 119.631 121.223 -0.121 0.000 2.079 21 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 21 L C 2.289 179.115 176.870 -0.074 0.000 1.081 21 L CA 1.658 56.445 54.840 -0.089 0.000 0.752 21 L CB -1.012 41.016 42.059 -0.052 0.000 0.896 21 L HN 0.272 nan 8.230 nan 0.000 0.433 22 T N -0.648 113.866 114.554 -0.065 0.000 2.737 22 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 22 T C 1.924 176.588 174.700 -0.061 0.000 1.038 22 T CA 1.472 63.542 62.100 -0.050 0.000 1.144 22 T CB -0.096 68.748 68.868 -0.041 0.000 0.866 22 T HN 0.270 nan 8.240 nan 0.000 0.434 23 K N 0.762 121.113 120.400 -0.083 0.000 2.026 23 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 23 K C 2.065 178.602 176.600 -0.105 0.000 1.048 23 K CA 1.246 57.480 56.287 -0.089 0.000 0.929 23 K CB -0.237 32.198 32.500 -0.109 0.000 0.713 23 K HN 0.301 nan 8.250 nan 0.000 0.439 24 L N 0.094 121.227 121.223 -0.150 0.000 2.446 24 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 24 L C 1.284 178.110 176.870 -0.074 0.000 1.116 24 L CA 0.282 55.017 54.840 -0.175 0.000 0.844 24 L CB -0.356 41.496 42.059 -0.347 0.000 0.970 24 L HN 0.600 nan 8.230 nan 0.000 0.457 25 G N 0.445 109.214 108.800 -0.053 0.000 2.569 25 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.259 25 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.259 25 G C 0.594 175.496 174.900 0.003 0.000 1.263 25 G CA 0.210 45.299 45.100 -0.018 0.000 0.928 25 G HN 0.141 nan 8.290 nan 0.000 0.572 26 E N 0.249 120.457 120.200 0.014 0.000 2.267 26 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 26 E C 2.089 178.714 176.600 0.042 0.000 0.998 26 E CA 1.432 57.845 56.400 0.022 0.000 0.830 26 E CB -0.366 29.344 29.700 0.016 0.000 0.751 26 E HN 0.467 nan 8.360 nan 0.000 0.491 27 D N -0.243 120.198 120.400 0.068 0.000 2.350 27 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 27 D C 0.102 176.503 176.300 0.168 0.000 0.968 27 D CA 0.619 54.694 54.000 0.125 0.000 0.894 27 D CB 0.048 40.965 40.800 0.196 0.000 0.909 27 D HN 0.090 nan 8.370 nan 0.000 0.520 28 A N 0.338 123.224 122.820 0.109 0.000 2.337 28 A HA 0.679 4.999 4.320 -0.000 0.000 0.329 28 A C -0.026 177.586 177.584 0.046 0.000 1.146 28 A CA -0.639 51.459 52.037 0.103 0.000 0.800 28 A CB 1.593 20.601 19.000 0.013 0.000 1.220 28 A HN -0.147 nan 8.150 nan 0.000 0.472 29 R N 1.687 122.211 120.500 0.040 0.000 2.686 29 R HA 0.492 4.832 4.340 -0.000 0.000 0.286 29 R C -3.071 173.236 176.300 0.012 0.000 0.969 29 R CA -2.066 54.044 56.100 0.016 0.000 0.898 29 R CB 1.847 32.146 30.300 -0.002 0.000 1.183 29 R HN 0.441 nan 8.270 nan 0.000 0.456 30 P HA 0.076 nan 4.420 nan 0.000 0.268 30 P C -0.681 176.629 177.300 0.018 0.000 1.205 30 P CA -0.428 62.678 63.100 0.011 0.000 0.771 30 P CB 0.529 32.237 31.700 0.012 0.000 0.858 31 L N 2.668 123.905 121.223 0.024 0.000 2.319 31 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 31 L C 0.175 177.078 176.870 0.055 0.000 1.005 31 L CA -0.416 54.449 54.840 0.042 0.000 0.828 31 L CB 0.817 42.914 42.059 0.064 0.000 1.227 31 L HN 0.475 nan 8.230 nan 0.000 0.415 32 A N 3.798 126.655 122.820 0.061 0.000 3.469 32 A HA 0.559 4.879 4.320 -0.000 0.000 0.198 32 A C 1.409 179.046 177.584 0.089 0.000 2.008 32 A CA 0.478 52.551 52.037 0.061 0.000 1.746 32 A CB -1.145 17.882 19.000 0.046 0.000 1.237 32 A HN 0.787 nan 8.150 nan 0.000 0.358 33 G N -1.576 107.283 108.800 0.099 0.000 2.598 33 G HA2 0.339 4.299 3.960 -0.000 0.000 0.215 33 G HA3 0.339 4.299 3.960 -0.000 0.000 0.215 33 G C 1.259 176.329 174.900 0.283 0.000 1.131 33 G CA 0.993 46.177 45.100 0.141 0.000 0.785 33 G HN 2.069 nan 8.290 nan 0.000 0.539 34 G N -0.601 108.324 108.800 0.209 0.000 2.168 34 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 34 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 34 G C 0.743 175.718 174.900 0.124 0.000 0.977 34 G CA 0.900 46.093 45.100 0.156 0.000 0.659 34 G HN 0.604 nan 8.290 nan 0.000 0.533 35 H N -0.173 118.935 119.070 0.063 0.000 2.539 35 H HA 0.447 5.003 4.556 -0.000 0.000 0.267 35 H C 2.340 177.724 175.328 0.094 0.000 0.982 35 H CA 1.256 57.347 56.048 0.072 0.000 1.146 35 H CB 0.577 30.381 29.762 0.069 0.000 1.382 35 H HN 0.394 nan 8.280 nan 0.000 0.577 36 S N -0.740 115.059 115.700 0.164 0.000 2.641 36 S HA 0.033 4.503 4.470 -0.000 0.000 0.239 36 S C 1.755 176.403 174.600 0.081 0.000 1.081 36 S CA -0.091 58.194 58.200 0.142 0.000 0.904 36 S CB 0.222 63.526 63.200 0.174 0.000 0.803 36 S HN 0.207 nan 8.310 nan 0.000 0.510 37 L N 2.561 123.820 121.223 0.061 0.000 2.072 37 L HA 0.195 4.535 4.340 -0.000 0.000 0.205 37 L C 1.782 178.642 176.870 -0.018 0.000 1.079 37 L CA 1.638 56.489 54.840 0.018 0.000 0.752 37 L CB -0.562 41.504 42.059 0.011 0.000 0.906 37 L HN 0.270 nan 8.230 nan 0.000 0.436 38 I N -0.121 120.430 120.570 -0.031 0.000 2.226 38 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 38 I C -0.359 175.734 176.117 -0.040 0.000 1.100 38 I CA 0.981 62.249 61.300 -0.052 0.000 1.374 38 I CB -1.587 36.367 38.000 -0.076 0.000 1.057 38 I HN 0.246 nan 8.210 nan 0.000 0.413 39 P HA -0.186 nan 4.420 nan 0.000 0.215 39 P C 1.809 179.108 177.300 -0.001 0.000 1.153 39 P CA 1.582 64.676 63.100 -0.010 0.000 0.853 39 P CB -0.193 31.518 31.700 0.018 0.000 0.788 40 I N -5.928 114.639 120.570 -0.005 0.000 3.059 40 I HA 0.007 4.177 4.170 -0.000 0.000 0.270 40 I C 1.930 178.032 176.117 -0.025 0.000 1.238 40 I CA 1.074 62.363 61.300 -0.020 0.000 1.478 40 I CB -0.729 37.245 38.000 -0.043 0.000 1.097 40 I HN -0.149 nan 8.210 nan 0.000 0.455 41 M N 1.363 120.948 119.600 -0.024 0.000 2.156 41 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 41 M C 2.139 178.441 176.300 0.004 0.000 1.067 41 M CA 1.785 57.075 55.300 -0.017 0.000 1.131 41 M CB -0.256 32.324 32.600 -0.034 0.000 1.368 41 M HN 0.120 nan 8.290 nan 0.000 0.416 42 K N -0.123 120.279 120.400 0.002 0.000 2.283 42 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 42 K C 1.698 178.302 176.600 0.007 0.000 1.048 42 K CA 1.682 57.974 56.287 0.009 0.000 0.948 42 K CB -0.271 32.231 32.500 0.003 0.000 0.742 42 K HN 0.457 nan 8.250 nan 0.000 0.458 43 T N -2.325 112.230 114.554 0.001 0.000 3.086 43 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 43 T C 0.439 175.137 174.700 -0.003 0.000 1.074 43 T CA -0.442 61.658 62.100 0.000 0.000 0.988 43 T CB 0.002 68.869 68.868 -0.002 0.000 0.988 43 T HN 0.140 nan 8.240 nan 0.000 0.530 44 R N -0.625 119.874 120.500 -0.003 0.000 3.875 44 R HA -0.128 4.212 4.340 -0.000 0.000 0.321 44 R C 0.336 176.627 176.300 -0.017 0.000 1.196 44 R CA 0.421 56.519 56.100 -0.004 0.000 0.868 44 R CB -2.080 28.221 30.300 0.002 0.000 1.333 44 R HN 0.301 nan 8.270 nan 0.000 0.522 45 L N -0.203 121.003 121.223 -0.028 0.000 2.217 45 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 45 L C 1.239 178.075 176.870 -0.057 0.000 1.107 45 L CA 2.062 56.873 54.840 -0.049 0.000 0.783 45 L CB -0.162 41.856 42.059 -0.069 0.000 0.919 45 L HN 0.348 nan 8.230 nan 0.000 0.442 46 A N -1.291 121.501 122.820 -0.048 0.000 2.318 46 A HA 0.614 4.934 4.320 -0.000 0.000 0.317 46 A C 0.077 177.648 177.584 -0.022 0.000 1.159 46 A CA -0.085 51.927 52.037 -0.043 0.000 0.799 46 A CB 0.371 19.340 19.000 -0.051 0.000 1.194 46 A HN 0.242 nan 8.150 nan 0.000 0.479 47 T N 0.912 115.460 114.554 -0.010 0.000 3.514 47 T HA 0.470 4.820 4.350 -0.000 0.000 0.259 47 T C -2.375 172.337 174.700 0.021 0.000 1.466 47 T CA -1.181 60.926 62.100 0.012 0.000 1.562 47 T CB -0.038 68.839 68.868 0.015 0.000 0.924 47 T HN 0.498 nan 8.240 nan 0.000 0.678 48 P HA 0.292 nan 4.420 nan 0.000 0.271 48 P C 0.372 177.709 177.300 0.062 0.000 1.218 48 P CA -0.148 62.968 63.100 0.027 0.000 0.780 48 P CB 1.256 32.949 31.700 -0.011 0.000 0.901 49 E N 0.201 120.441 120.200 0.066 0.000 2.385 49 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 49 E C 0.230 176.697 176.600 -0.222 0.000 1.013 49 E CA 0.856 57.235 56.400 -0.036 0.000 0.866 49 E CB 0.093 29.755 29.700 -0.062 0.000 0.832 49 E HN 0.575 nan 8.360 nan 0.000 0.500 50 H N -0.420 118.766 119.070 0.193 0.000 2.865 50 H HA 0.390 4.946 4.556 -0.000 0.000 0.362 50 H C -0.459 174.962 175.328 0.153 0.000 1.114 50 H CA -0.517 55.694 56.048 0.271 0.000 1.208 50 H CB 1.757 31.657 29.762 0.231 0.000 1.727 50 H HN -0.117 nan 8.280 nan 0.000 0.534 51 L N 2.802 124.209 121.223 0.308 0.000 2.313 51 L HA 0.356 4.696 4.340 -0.000 0.000 0.283 51 L C -0.114 176.871 176.870 0.192 0.000 1.013 51 L CA -1.079 53.834 54.840 0.123 0.000 0.816 51 L CB 2.055 44.086 42.059 -0.046 0.000 1.236 51 L HN 0.269 nan 8.230 nan 0.000 0.419 52 V N 2.030 121.991 119.914 0.079 0.000 2.259 52 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 52 V C -0.100 175.978 176.094 -0.027 0.000 1.051 52 V CA -0.537 61.772 62.300 0.015 0.000 0.830 52 V CB 1.037 32.842 31.823 -0.030 0.000 1.080 52 V HN 0.608 nan 8.190 nan 0.000 0.467 53 D N 3.831 124.170 120.400 -0.103 0.000 2.343 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 53 D C 0.835 177.114 176.300 -0.036 0.000 1.187 53 D CA -0.034 53.934 54.000 -0.053 0.000 0.875 53 D CB 1.562 42.316 40.800 -0.078 0.000 1.136 53 D HN 0.426 nan 8.370 nan 0.000 0.469 54 L N 4.018 125.243 121.223 0.003 0.000 2.591 54 L HA 0.146 4.486 4.340 -0.000 0.000 0.228 54 L C 2.313 179.191 176.870 0.013 0.000 1.133 54 L CA -0.157 54.684 54.840 0.002 0.000 0.880 54 L CB -0.195 41.867 42.059 0.005 0.000 1.033 54 L HN 0.390 nan 8.230 nan 0.000 0.450 55 R N 0.853 121.370 120.500 0.029 0.000 2.127 55 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 55 R C 0.891 177.208 176.300 0.029 0.000 1.134 55 R CA 1.755 57.880 56.100 0.041 0.000 0.975 55 R CB 0.025 30.368 30.300 0.072 0.000 0.865 55 R HN 0.294 nan 8.270 nan 0.000 0.447 56 D N 0.189 120.600 120.400 0.019 0.000 2.340 56 D HA 0.084 4.724 4.640 -0.000 0.000 0.220 56 D C 0.028 176.333 176.300 0.008 0.000 1.039 56 D CA 0.387 54.397 54.000 0.016 0.000 0.866 56 D CB 0.255 41.063 40.800 0.014 0.000 0.913 56 D HN 0.309 nan 8.370 nan 0.000 0.523 57 I N 0.998 121.571 120.570 0.005 0.000 2.256 57 I HA 0.151 4.321 4.170 -0.000 0.000 0.294 57 I C 1.797 177.915 176.117 0.001 0.000 1.127 57 I CA -0.468 60.832 61.300 0.000 0.000 1.247 57 I CB 1.230 39.227 38.000 -0.005 0.000 1.460 57 I HN -0.125 nan 8.210 nan 0.000 0.511 58 G N 3.556 112.357 108.800 0.002 0.000 2.450 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 58 G C 1.131 176.029 174.900 -0.003 0.000 1.130 58 G CA 0.530 45.631 45.100 0.001 0.000 0.760 58 G HN 0.485 nan 8.290 nan 0.000 0.557 59 D N 0.110 120.506 120.400 -0.006 0.000 2.263 59 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 59 D C 2.336 178.629 176.300 -0.011 0.000 0.971 59 D CA 0.390 54.384 54.000 -0.010 0.000 0.867 59 D CB -0.052 40.742 40.800 -0.011 0.000 0.929 59 D HN 0.325 nan 8.370 nan 0.000 0.492 60 L N -0.288 120.929 121.223 -0.009 0.000 2.558 60 L HA 0.083 4.423 4.340 -0.000 0.000 0.225 60 L C 0.187 177.051 176.870 -0.010 0.000 1.128 60 L CA -0.000 54.833 54.840 -0.012 0.000 0.868 60 L CB 0.559 42.611 42.059 -0.011 0.000 1.006 60 L HN -0.218 nan 8.230 nan 0.000 0.454 61 V N -0.025 119.887 119.914 -0.005 0.000 2.435 61 V HA 0.866 4.986 4.120 -0.000 0.000 0.290 61 V C 0.310 176.401 176.094 -0.005 0.000 1.030 61 V CA -0.451 61.848 62.300 -0.001 0.000 0.881 61 V CB 1.220 33.048 31.823 0.009 0.000 0.983 61 V HN 0.279 nan 8.190 nan 0.000 0.445 62 G N 4.195 112.991 108.800 -0.005 0.000 2.350 62 G HA2 0.339 4.299 3.960 -0.000 0.000 0.305 62 G HA3 0.339 4.299 3.960 -0.000 0.000 0.305 62 G C -1.771 173.123 174.900 -0.010 0.000 1.479 62 G CA -0.850 44.243 45.100 -0.011 0.000 0.949 62 G HN 0.579 nan 8.290 nan 0.000 0.651 63 I N 0.708 121.268 120.570 -0.018 0.000 2.410 63 I HA 0.609 4.779 4.170 -0.000 0.000 0.286 63 I C 0.179 176.250 176.117 -0.078 0.000 1.009 63 I CA -0.663 60.636 61.300 -0.002 0.000 1.111 63 I CB 2.090 40.121 38.000 0.052 0.000 1.262 63 I HN 0.503 nan 8.210 nan 0.000 0.443 64 R N 4.484 124.947 120.500 -0.061 0.000 2.686 64 R HA 0.428 4.768 4.340 -0.000 0.000 0.283 64 R C -0.981 175.271 176.300 -0.081 0.000 0.978 64 R CA -0.685 55.345 56.100 -0.116 0.000 0.897 64 R CB 2.201 32.461 30.300 -0.066 0.000 1.192 64 R HN 0.586 nan 8.270 nan 0.000 0.457 65 E N 2.256 122.363 120.200 -0.156 0.000 2.200 65 E HA 0.108 4.458 4.350 -0.000 0.000 0.283 65 E C -1.344 175.247 176.600 -0.015 0.000 1.015 65 E CA -0.216 56.173 56.400 -0.018 0.000 0.819 65 E CB 1.126 30.816 29.700 -0.016 0.000 1.081 65 E HN 0.467 nan 8.360 nan 0.000 0.397 66 E N 3.706 123.916 120.200 0.017 0.000 2.287 66 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 66 E C 0.039 176.646 176.600 0.011 0.000 0.896 66 E CA 0.018 56.420 56.400 0.002 0.000 0.788 66 E CB 1.021 30.718 29.700 -0.005 0.000 1.244 66 E HN 0.784 nan 8.360 nan 0.000 0.408 67 G N 2.847 111.651 108.800 0.008 0.000 2.596 67 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.295 67 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.295 67 G C 0.668 175.577 174.900 0.016 0.000 1.240 67 G CA 0.552 45.657 45.100 0.008 0.000 0.985 67 G HN 0.827 nan 8.290 nan 0.000 0.555 68 T N -1.217 113.342 114.554 0.009 0.000 3.235 68 T HA 0.443 4.793 4.350 -0.000 0.000 0.251 68 T C 0.094 174.799 174.700 0.008 0.000 1.060 68 T CA 0.983 63.089 62.100 0.009 0.000 0.949 68 T CB 0.033 68.900 68.868 -0.002 0.000 1.020 68 T HN 0.557 nan 8.240 nan 0.000 0.564 69 D N 0.717 121.128 120.400 0.018 0.000 2.374 69 D HA 0.516 5.156 4.640 -0.000 0.000 0.239 69 D C -0.761 175.574 176.300 0.059 0.000 0.991 69 D CA -0.590 53.422 54.000 0.020 0.000 0.960 69 D CB 2.569 43.374 40.800 0.008 0.000 1.284 69 D HN 0.003 nan 8.370 nan 0.000 0.512 70 V N 1.145 121.098 119.914 0.064 0.000 2.435 70 V HA 0.296 4.416 4.120 -0.000 0.000 0.290 70 V C 0.006 176.138 176.094 0.062 0.000 1.030 70 V CA -0.683 61.687 62.300 0.116 0.000 0.881 70 V CB 1.801 33.725 31.823 0.170 0.000 0.983 70 V HN 0.269 nan 8.190 nan 0.000 0.445 71 V N 6.640 126.583 119.914 0.049 0.000 2.384 71 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 71 V C -0.212 175.893 176.094 0.018 0.000 1.020 71 V CA -0.356 61.957 62.300 0.022 0.000 0.850 71 V CB 1.521 33.347 31.823 0.006 0.000 0.987 71 V HN 0.660 nan 8.190 nan 0.000 0.436 72 I N 4.016 124.593 120.570 0.011 0.000 2.362 72 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 72 I C 1.053 177.159 176.117 -0.018 0.000 0.994 72 I CA -0.437 60.864 61.300 0.002 0.000 1.158 72 I CB 1.699 39.701 38.000 0.004 0.000 1.315 72 I HN 0.702 nan 8.210 nan 0.000 0.451 73 G N 3.599 112.388 108.800 -0.018 0.000 2.432 73 G HA2 0.273 4.233 3.960 -0.000 0.000 0.239 73 G HA3 0.273 4.233 3.960 -0.000 0.000 0.239 73 G C 1.013 175.892 174.900 -0.036 0.000 1.291 73 G CA 0.098 45.182 45.100 -0.026 0.000 0.863 73 G HN 0.872 nan 8.290 nan 0.000 0.560 74 A N 2.823 125.613 122.820 -0.050 0.000 2.024 74 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 74 A C 2.101 179.661 177.584 -0.040 0.000 1.164 74 A CA 1.229 53.226 52.037 -0.067 0.000 0.643 74 A CB -0.151 18.802 19.000 -0.078 0.000 0.806 74 A HN 0.541 nan 8.150 nan 0.000 0.451 75 M N 0.521 120.108 119.600 -0.021 0.000 2.494 75 M HA 0.059 4.539 4.480 -0.000 0.000 0.232 75 M C -0.019 176.283 176.300 0.003 0.000 1.137 75 M CA 0.399 55.697 55.300 -0.004 0.000 1.012 75 M CB -0.942 31.661 32.600 0.005 0.000 1.567 75 M HN 0.166 nan 8.290 nan 0.000 0.486 76 T N 2.529 117.081 114.554 -0.004 0.000 2.888 76 T HA 0.141 4.491 4.350 -0.000 0.000 0.301 76 T C 0.963 175.667 174.700 0.007 0.000 1.001 76 T CA 0.082 62.185 62.100 0.005 0.000 1.147 76 T CB 0.539 69.406 68.868 -0.001 0.000 0.931 76 T HN 0.457 nan 8.240 nan 0.000 0.541 77 T N 1.978 116.547 114.554 0.025 0.000 2.849 77 T HA 0.192 4.542 4.350 -0.000 0.000 0.284 77 T C 1.415 176.121 174.700 0.010 0.000 1.004 77 T CA -0.994 61.121 62.100 0.025 0.000 1.021 77 T CB 0.931 69.835 68.868 0.059 0.000 1.013 77 T HN 0.405 nan 8.240 nan 0.000 0.527 78 Q N 0.370 120.165 119.800 -0.008 0.000 2.096 78 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 78 Q C 2.024 177.995 176.000 -0.049 0.000 0.982 78 Q CA 2.263 58.044 55.803 -0.037 0.000 0.850 78 Q CB -0.850 27.857 28.738 -0.051 0.000 0.901 78 Q HN 1.014 nan 8.270 nan 0.000 0.422 79 H N 0.704 119.686 119.070 -0.147 0.000 2.319 79 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 79 H C 1.904 177.168 175.328 -0.107 0.000 1.092 79 H CA 2.245 58.171 56.048 -0.203 0.000 1.302 79 H CB -0.030 29.520 29.762 -0.353 0.000 1.373 79 H HN 0.271 nan 8.280 nan 0.000 0.497 80 A N 0.615 123.459 122.820 0.039 0.000 1.933 80 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 80 A C 2.526 180.079 177.584 -0.053 0.000 1.175 80 A CA 1.494 53.535 52.037 0.006 0.000 0.628 80 A CB -0.816 18.221 19.000 0.062 0.000 0.814 80 A HN 0.495 nan 8.150 nan 0.000 0.444 81 L N -0.716 120.474 121.223 -0.054 0.000 2.012 81 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 81 L C 2.477 179.292 176.870 -0.092 0.000 1.073 81 L CA 1.495 56.300 54.840 -0.058 0.000 0.748 81 L CB -0.602 41.422 42.059 -0.058 0.000 0.891 81 L HN 0.359 nan 8.230 nan 0.000 0.431 82 I N -0.071 120.412 120.570 -0.144 0.000 2.315 82 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 82 I C 2.419 178.433 176.117 -0.171 0.000 1.117 82 I CA 1.388 62.589 61.300 -0.165 0.000 1.404 82 I CB -0.628 37.245 38.000 -0.211 0.000 1.071 82 I HN 0.268 nan 8.210 nan 0.000 0.419 83 G N -0.586 108.083 108.800 -0.219 0.000 2.744 83 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.211 83 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.211 83 G C 0.819 175.676 174.900 -0.072 0.000 1.143 83 G CA 0.025 45.022 45.100 -0.172 0.000 0.788 83 G HN 0.290 nan 8.290 nan 0.000 0.534 84 S N 0.699 116.372 115.700 -0.045 0.000 2.430 84 S HA 0.173 4.643 4.470 -0.000 0.000 0.282 84 S C 1.021 175.635 174.600 0.023 0.000 1.186 84 S CA -0.593 57.618 58.200 0.018 0.000 1.060 84 S CB 0.504 63.735 63.200 0.053 0.000 0.966 84 S HN 0.200 nan 8.310 nan 0.000 0.501 85 D N 4.096 124.522 120.400 0.045 0.000 2.144 85 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 85 D C 1.326 177.662 176.300 0.060 0.000 0.984 85 D CA 1.075 55.097 54.000 0.037 0.000 0.834 85 D CB -0.231 40.600 40.800 0.052 0.000 0.955 85 D HN 0.719 nan 8.370 nan 0.000 0.465 86 F N 1.405 121.335 119.950 -0.033 0.000 2.102 86 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 86 F C 2.139 177.916 175.800 -0.039 0.000 1.105 86 F CA 1.184 59.166 58.000 -0.030 0.000 1.239 86 F CB -0.375 38.610 39.000 -0.025 0.000 0.991 86 F HN -0.123 nan 8.300 nan 0.000 0.474 87 L N -0.095 121.074 121.223 -0.090 0.000 2.131 87 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 87 L C 2.731 179.470 176.870 -0.218 0.000 1.092 87 L CA 1.027 55.746 54.840 -0.201 0.000 0.759 87 L CB -1.111 40.916 42.059 -0.054 0.000 0.903 87 L HN 0.279 nan 8.230 nan 0.000 0.435 88 A N -0.162 122.567 122.820 -0.151 0.000 2.015 88 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 88 A C 2.449 179.923 177.584 -0.183 0.000 1.163 88 A CA 1.614 53.562 52.037 -0.149 0.000 0.646 88 A CB -0.409 18.537 19.000 -0.090 0.000 0.806 88 A HN 0.412 nan 8.150 nan 0.000 0.448 89 A N -0.680 122.017 122.820 -0.205 0.000 1.903 89 A HA 0.051 4.371 4.320 -0.000 0.000 0.213 89 A C 2.105 179.548 177.584 -0.235 0.000 1.185 89 A CA 1.312 53.234 52.037 -0.191 0.000 0.628 89 A CB -0.120 18.780 19.000 -0.167 0.000 0.830 89 A HN 0.398 nan 8.150 nan 0.000 0.446 90 K N -1.400 118.783 120.400 -0.362 0.000 2.276 90 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 90 K C -0.287 176.208 176.600 -0.174 0.000 1.052 90 K CA 0.428 56.532 56.287 -0.305 0.000 0.984 90 K CB 0.337 32.501 32.500 -0.560 0.000 0.836 90 K HN 0.330 nan 8.250 nan 0.000 0.490 91 L N 2.127 123.216 121.223 -0.223 0.000 2.574 91 L HA 0.184 4.524 4.340 -0.000 0.000 0.258 91 L C -2.065 174.664 176.870 -0.235 0.000 1.520 91 L CA -0.990 53.750 54.840 -0.166 0.000 0.775 91 L CB 1.657 43.627 42.059 -0.148 0.000 1.028 91 L HN -0.121 nan 8.230 nan 0.000 0.516 92 P HA -0.172 nan 4.420 nan 0.000 0.225 92 P C 1.541 178.587 177.300 -0.424 0.000 1.148 92 P CA 1.106 63.903 63.100 -0.505 0.000 0.779 92 P CB 0.651 31.837 31.700 -0.857 0.000 0.780 93 I N -0.750 119.605 120.570 -0.358 0.000 2.614 93 I HA -0.173 3.997 4.170 -0.000 0.000 0.258 93 I C 2.140 178.238 176.117 -0.031 0.000 1.189 93 I CA 0.816 62.106 61.300 -0.017 0.000 1.462 93 I CB -0.142 37.934 38.000 0.127 0.000 1.092 93 I HN -0.197 nan 8.210 nan 0.000 0.442 94 I N 0.384 120.902 120.570 -0.086 0.000 2.202 94 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 94 I C 2.689 178.751 176.117 -0.091 0.000 1.091 94 I CA 1.163 62.411 61.300 -0.086 0.000 1.368 94 I CB -0.522 37.430 38.000 -0.080 0.000 1.058 94 I HN 0.213 nan 8.210 nan 0.000 0.410 95 R N 1.288 121.736 120.500 -0.088 0.000 2.083 95 R HA -0.262 4.078 4.340 -0.000 0.000 0.237 95 R C 2.232 178.500 176.300 -0.052 0.000 1.137 95 R CA 2.148 58.202 56.100 -0.077 0.000 0.951 95 R CB -0.268 29.986 30.300 -0.076 0.000 0.851 95 R HN 0.378 nan 8.270 nan 0.000 0.434 96 E N -0.675 119.519 120.200 -0.010 0.000 2.085 96 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 96 E C 1.464 178.064 176.600 -0.001 0.000 0.994 96 E CA 2.013 58.440 56.400 0.045 0.000 0.801 96 E CB 0.020 29.812 29.700 0.152 0.000 0.743 96 E HN 0.368 nan 8.360 nan 0.000 0.453 97 T N -0.191 114.305 114.554 -0.097 0.000 2.737 97 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 97 T C 2.074 176.629 174.700 -0.242 0.000 1.038 97 T CA 1.223 63.117 62.100 -0.343 0.000 1.144 97 T CB -0.218 68.304 68.868 -0.577 0.000 0.866 97 T HN 0.077 nan 8.240 nan 0.000 0.434 98 S N 1.448 117.051 115.700 -0.162 0.000 2.382 98 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 98 S C 1.907 176.451 174.600 -0.094 0.000 1.027 98 S CA 0.775 58.901 58.200 -0.124 0.000 0.991 98 S CB -0.449 62.687 63.200 -0.106 0.000 0.823 98 S HN 0.350 nan 8.310 nan 0.000 0.469 99 L N 0.794 121.972 121.223 -0.075 0.000 2.549 99 L HA 0.058 4.398 4.340 -0.000 0.000 0.229 99 L C 1.312 178.163 176.870 -0.031 0.000 1.158 99 L CA 0.637 55.446 54.840 -0.051 0.000 0.842 99 L CB -0.264 41.774 42.059 -0.035 0.000 0.952 99 L HN 0.284 nan 8.230 nan 0.000 0.452 100 L N -0.662 120.542 121.223 -0.031 0.000 2.640 100 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 100 L C 0.393 177.249 176.870 -0.023 0.000 1.123 100 L CA -0.123 54.719 54.840 0.003 0.000 0.900 100 L CB 0.383 42.490 42.059 0.079 0.000 1.146 100 L HN 0.099 nan 8.230 nan 0.000 0.484 101 I N 0.436 120.973 120.570 -0.056 0.000 2.315 101 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 101 I C 1.083 177.162 176.117 -0.064 0.000 1.006 101 I CA -0.207 61.055 61.300 -0.062 0.000 1.265 101 I CB 1.201 39.163 38.000 -0.064 0.000 1.387 101 I HN 0.220 nan 8.210 nan 0.000 0.475 102 A N 5.834 128.600 122.820 -0.091 0.000 5.479 102 A HA -0.289 4.031 4.320 -0.000 0.000 0.301 102 A C -0.209 177.348 177.584 -0.045 0.000 1.961 102 A CA 1.512 53.502 52.037 -0.077 0.000 0.716 102 A CB -1.181 17.793 19.000 -0.043 0.000 1.266 102 A HN 0.970 nan 8.150 nan 0.000 0.372 103 D N -2.804 117.583 120.400 -0.023 0.000 2.643 103 D HA 0.627 5.267 4.640 -0.000 0.000 0.283 103 D C -2.323 173.975 176.300 -0.003 0.000 1.242 103 D CA -0.611 53.385 54.000 -0.006 0.000 0.863 103 D CB 0.298 41.104 40.800 0.011 0.000 1.382 103 D HN 0.139 nan 8.370 nan 0.000 0.444 104 P HA -0.142 nan 4.420 nan 0.000 0.215 104 P C 1.145 178.486 177.300 0.069 0.000 1.157 104 P CA 1.753 64.858 63.100 0.008 0.000 0.868 104 P CB 0.173 31.907 31.700 0.057 0.000 0.788 105 Q N -1.093 118.779 119.800 0.120 0.000 2.084 105 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 105 Q C 1.997 178.026 176.000 0.048 0.000 0.978 105 Q CA 1.323 57.219 55.803 0.155 0.000 0.844 105 Q CB -0.952 27.861 28.738 0.126 0.000 0.898 105 Q HN 0.184 nan 8.270 nan 0.000 0.426 106 I N 0.214 120.786 120.570 0.004 0.000 2.315 106 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 106 I C 1.924 177.948 176.117 -0.156 0.000 1.117 106 I CA 1.391 62.619 61.300 -0.119 0.000 1.404 106 I CB -0.355 37.660 38.000 0.025 0.000 1.071 106 I HN 0.090 nan 8.210 nan 0.000 0.419 107 R N -1.243 119.209 120.500 -0.079 0.000 2.189 107 R HA -0.148 4.192 4.340 -0.000 0.000 0.223 107 R C 2.116 178.371 176.300 -0.074 0.000 1.092 107 R CA 0.961 57.010 56.100 -0.085 0.000 0.989 107 R CB -0.346 29.896 30.300 -0.097 0.000 0.876 107 R HN 0.306 nan 8.270 nan 0.000 0.457 108 Y N -0.346 119.908 120.300 -0.077 0.000 2.352 108 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 108 Y C 2.186 178.010 175.900 -0.127 0.000 1.136 108 Y CA 1.113 59.140 58.100 -0.121 0.000 1.227 108 Y CB 0.204 38.561 38.460 -0.172 0.000 0.991 108 Y HN -0.027 nan 8.280 nan 0.000 0.545 109 M N -1.693 117.867 119.600 -0.066 0.000 2.800 109 M HA 0.257 4.737 4.480 -0.000 0.000 0.257 109 M C 1.317 177.552 176.300 -0.109 0.000 1.309 109 M CA 0.457 55.675 55.300 -0.136 0.000 1.202 109 M CB -1.099 31.271 32.600 -0.383 0.000 1.273 109 M HN 0.012 nan 8.290 nan 0.000 0.528 110 G N 1.901 110.604 108.800 -0.162 0.000 2.441 110 G HA2 0.309 4.269 3.960 -0.000 0.000 0.243 110 G HA3 0.309 4.269 3.960 -0.000 0.000 0.243 110 G C 0.038 174.931 174.900 -0.012 0.000 1.281 110 G CA -0.024 45.048 45.100 -0.046 0.000 0.854 110 G HN 0.407 nan 8.290 nan 0.000 0.560 111 T N 0.230 114.790 114.554 0.010 0.000 2.940 111 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 111 T C 1.498 176.192 174.700 -0.010 0.000 1.033 111 T CA -0.858 61.243 62.100 0.002 0.000 1.033 111 T CB 1.710 70.582 68.868 0.006 0.000 1.079 111 T HN 0.347 nan 8.240 nan 0.000 0.496 112 I N 1.289 121.843 120.570 -0.027 0.000 2.286 112 I HA 0.034 4.203 4.170 -0.000 0.000 0.248 112 I C 2.305 178.376 176.117 -0.077 0.000 1.115 112 I CA 1.797 63.069 61.300 -0.046 0.000 1.392 112 I CB -0.652 37.318 38.000 -0.050 0.000 1.065 112 I HN 0.937 nan 8.210 nan 0.000 0.418 113 G N -0.181 108.568 108.800 -0.085 0.000 2.408 113 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 113 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 113 G C 1.586 176.438 174.900 -0.081 0.000 1.150 113 G CA 0.618 45.640 45.100 -0.131 0.000 0.776 113 G HN 0.523 nan 8.290 nan 0.000 0.542 114 G N 0.591 109.379 108.800 -0.020 0.000 2.408 114 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 114 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 114 G C 1.694 176.623 174.900 0.049 0.000 1.150 114 G CA 0.997 46.113 45.100 0.028 0.000 0.776 114 G HN 0.435 nan 8.290 nan 0.000 0.542 115 N N 1.229 119.949 118.700 0.033 0.000 2.120 115 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 115 N C 2.469 178.018 175.510 0.066 0.000 1.024 115 N CA 1.347 54.429 53.050 0.054 0.000 0.852 115 N CB -0.148 38.357 38.487 0.029 0.000 1.003 115 N HN 0.253 nan 8.380 nan 0.000 0.424 116 A N 0.398 123.221 122.820 0.004 0.000 1.929 116 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 116 A C 2.230 179.886 177.584 0.121 0.000 1.176 116 A CA 1.514 53.562 52.037 0.017 0.000 0.628 116 A CB -0.524 18.285 19.000 -0.320 0.000 0.816 116 A HN 0.398 nan 8.150 nan 0.000 0.444 117 A N -0.267 122.578 122.820 0.042 0.000 2.072 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 117 A C 1.890 179.612 177.584 0.231 0.000 1.156 117 A CA 1.062 53.193 52.037 0.157 0.000 0.701 117 A CB -0.705 18.336 19.000 0.068 0.000 0.816 117 A HN 0.676 nan 8.150 nan 0.000 0.458 118 N N -0.208 118.605 118.700 0.188 0.000 2.061 118 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 118 N C 1.334 176.967 175.510 0.205 0.000 1.030 118 N CA 1.880 55.047 53.050 0.196 0.000 0.856 118 N CB -0.178 38.410 38.487 0.167 0.000 1.023 118 N HN 0.599 nan 8.380 nan 0.000 0.424 119 G N 0.477 109.362 108.800 0.141 0.000 2.176 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 119 G C -0.285 174.328 174.900 -0.478 0.000 0.986 119 G CA 0.267 45.374 45.100 0.011 0.000 0.643 119 G HN 0.589 nan 8.290 nan 0.000 0.522 120 D N 1.228 121.304 120.400 -0.541 0.000 2.348 120 D HA 0.365 5.005 4.640 -0.000 0.000 0.253 120 D C -0.206 175.895 176.300 -0.333 0.000 1.161 120 D CA -1.678 51.918 54.000 -0.673 0.000 0.876 120 D CB 1.484 42.085 40.800 -0.331 0.000 1.160 120 D HN 0.167 nan 8.370 nan 0.000 0.459 121 P HA -0.004 nan 4.420 nan 0.000 0.230 121 P C 1.148 178.379 177.300 -0.113 0.000 1.158 121 P CA 0.422 63.421 63.100 -0.167 0.000 0.769 121 P CB 0.214 31.842 31.700 -0.119 0.000 0.807 122 G N -0.322 108.377 108.800 -0.168 0.000 2.534 122 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 122 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 122 G C 0.672 175.657 174.900 0.142 0.000 1.128 122 G CA -0.110 44.942 45.100 -0.079 0.000 0.784 122 G HN 0.332 nan 8.290 nan 0.000 0.542 123 N N 0.646 119.382 118.700 0.060 0.000 2.492 123 N HA 0.127 4.867 4.740 -0.000 0.000 0.260 123 N C 0.404 175.974 175.510 0.099 0.000 1.215 123 N CA -0.099 53.033 53.050 0.138 0.000 0.923 123 N CB 0.999 39.532 38.487 0.076 0.000 1.092 123 N HN -0.034 nan 8.380 nan 0.000 0.448 124 D N 1.397 121.854 120.400 0.095 0.000 2.240 124 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 124 D C 1.565 177.857 176.300 -0.014 0.000 0.963 124 D CA 0.886 54.923 54.000 0.063 0.000 0.863 124 D CB 0.167 40.933 40.800 -0.058 0.000 0.973 124 D HN 0.543 nan 8.370 nan 0.000 0.501 125 M N 0.617 120.202 119.600 -0.025 0.000 2.159 125 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 125 M C -0.760 175.563 176.300 0.038 0.000 1.063 125 M CA 1.248 56.539 55.300 -0.016 0.000 1.110 125 M CB -1.971 30.624 32.600 -0.008 0.000 1.374 125 M HN -0.085 nan 8.290 nan 0.000 0.411 126 P HA -0.156 nan 4.420 nan 0.000 0.214 126 P C 1.324 178.602 177.300 -0.036 0.000 1.169 126 P CA 2.308 65.377 63.100 -0.053 0.000 0.908 126 P CB -0.189 31.238 31.700 -0.455 0.000 0.791 127 A N -1.315 121.492 122.820 -0.021 0.000 1.968 127 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 127 A C 2.110 179.767 177.584 0.122 0.000 1.169 127 A CA 1.138 53.206 52.037 0.052 0.000 0.638 127 A CB -1.573 17.477 19.000 0.082 0.000 0.812 127 A HN 0.147 nan 8.150 nan 0.000 0.446 128 L N -0.751 120.557 121.223 0.142 0.000 2.046 128 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 128 L C 2.267 179.181 176.870 0.074 0.000 1.077 128 L CA 2.004 56.924 54.840 0.133 0.000 0.747 128 L CB -0.502 41.585 42.059 0.046 0.000 0.896 128 L HN 0.291 nan 8.230 nan 0.000 0.432 129 M N -0.988 118.654 119.600 0.070 0.000 2.159 129 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 129 M C 2.240 178.519 176.300 -0.036 0.000 1.063 129 M CA 1.562 56.895 55.300 0.055 0.000 1.110 129 M CB -1.266 31.448 32.600 0.188 0.000 1.374 129 M HN 0.446 nan 8.290 nan 0.000 0.411 130 Q N -0.910 118.877 119.800 -0.022 0.000 2.046 130 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 130 Q C 2.477 178.371 176.000 -0.176 0.000 0.975 130 Q CA 1.763 57.493 55.803 -0.122 0.000 0.836 130 Q CB -0.507 28.235 28.738 0.006 0.000 0.896 130 Q HN 0.660 nan 8.270 nan 0.000 0.428 131 C N 0.894 120.215 119.300 0.036 0.000 2.398 131 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 131 C C 2.393 177.389 174.990 0.010 0.000 1.222 131 C CA 0.857 59.943 59.018 0.113 0.000 1.746 131 C CB -0.985 26.851 27.740 0.159 0.000 2.039 131 C HN 0.482 nan 8.230 nan 0.000 0.470 132 L N 0.833 122.039 121.223 -0.028 0.000 2.552 132 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 132 L C 1.896 178.690 176.870 -0.125 0.000 1.146 132 L CA 0.969 55.773 54.840 -0.059 0.000 0.858 132 L CB -0.805 41.229 42.059 -0.043 0.000 0.969 132 L HN 0.682 nan 8.230 nan 0.000 0.451 133 G N 0.649 109.320 108.800 -0.215 0.000 2.246 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 133 G C 0.388 175.161 174.900 -0.212 0.000 1.055 133 G CA 0.145 45.075 45.100 -0.284 0.000 0.851 133 G HN 0.517 nan 8.290 nan 0.000 0.500 134 A N -0.630 122.083 122.820 -0.177 0.000 2.406 134 A HA 0.850 5.170 4.320 -0.000 0.000 0.243 134 A C 0.836 178.289 177.584 -0.218 0.000 1.082 134 A CA 0.865 52.824 52.037 -0.131 0.000 0.786 134 A CB 0.757 19.740 19.000 -0.029 0.000 1.029 134 A HN 2.178 nan 8.150 nan 0.000 0.495 135 A N 0.612 123.353 122.820 -0.132 0.000 2.342 135 A HA 0.664 4.984 4.320 -0.000 0.000 0.323 135 A C -1.317 176.280 177.584 0.023 0.000 1.125 135 A CA -0.456 51.495 52.037 -0.144 0.000 0.785 135 A CB 0.542 19.491 19.000 -0.085 0.000 1.221 135 A HN 0.644 nan 8.150 nan 0.000 0.463 136 Y N 1.062 121.272 120.300 -0.150 0.000 2.328 136 Y HA 0.344 4.894 4.550 -0.000 0.000 0.337 136 Y C 0.500 176.329 175.900 -0.119 0.000 1.008 136 Y CA -1.182 56.804 58.100 -0.191 0.000 1.129 136 Y CB 0.933 39.155 38.460 -0.397 0.000 1.185 136 Y HN 0.656 nan 8.280 nan 0.000 0.476 137 E N 4.539 124.776 120.200 0.062 0.000 2.167 137 E HA 0.447 4.797 4.350 -0.000 0.000 0.284 137 E C -1.024 175.584 176.600 0.013 0.000 1.016 137 E CA -0.378 56.036 56.400 0.025 0.000 0.817 137 E CB 1.123 30.826 29.700 0.006 0.000 1.080 137 E HN 0.491 nan 8.360 nan 0.000 0.397 138 L N 2.398 123.638 121.223 0.029 0.000 2.346 138 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 138 L C -0.072 176.810 176.870 0.019 0.000 1.006 138 L CA -0.669 54.191 54.840 0.032 0.000 0.817 138 L CB 2.056 44.157 42.059 0.071 0.000 1.272 138 L HN 0.406 nan 8.230 nan 0.000 0.421 139 T N 1.407 115.967 114.554 0.011 0.000 2.824 139 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 139 T C 0.018 174.721 174.700 0.005 0.000 0.993 139 T CA -0.530 61.573 62.100 0.005 0.000 0.967 139 T CB 1.920 70.786 68.868 -0.003 0.000 0.960 139 T HN 0.825 nan 8.240 nan 0.000 0.441 140 G N 2.277 111.079 108.800 0.003 0.000 2.921 140 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 140 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 140 G C -2.084 172.814 174.900 -0.004 0.000 1.370 140 G CA -1.265 43.835 45.100 0.001 0.000 0.847 140 G HN 0.361 nan 8.290 nan 0.000 0.532 141 P HA -0.016 nan 4.420 nan 0.000 0.223 141 P C 0.649 177.945 177.300 -0.007 0.000 1.151 141 P CA 1.061 64.155 63.100 -0.010 0.000 0.787 141 P CB 0.436 32.129 31.700 -0.013 0.000 0.788 142 E N -0.391 119.807 120.200 -0.003 0.000 2.479 142 E HA 0.329 4.679 4.350 -0.000 0.000 0.193 142 E C 1.038 177.637 176.600 -0.001 0.000 1.049 142 E CA 0.124 56.523 56.400 -0.002 0.000 0.870 142 E CB 0.052 29.752 29.700 -0.000 0.000 0.944 142 E HN 0.234 nan 8.360 nan 0.000 0.492 143 G N 0.904 109.704 108.800 -0.001 0.000 2.396 143 G HA2 0.066 4.026 3.960 -0.000 0.000 0.254 143 G HA3 0.066 4.026 3.960 -0.000 0.000 0.254 143 G C -0.956 173.945 174.900 0.002 0.000 1.248 143 G CA -0.678 44.421 45.100 -0.001 0.000 1.033 143 G HN 0.289 nan 8.290 nan 0.000 0.502 144 A N -0.057 122.764 122.820 0.002 0.000 2.304 144 A HA 0.962 5.282 4.320 -0.000 0.000 0.301 144 A C 0.572 178.160 177.584 0.007 0.000 1.132 144 A CA 0.835 52.875 52.037 0.004 0.000 0.819 144 A CB 0.706 19.706 19.000 0.001 0.000 1.094 144 A HN 1.807 nan 8.150 nan 0.000 0.492 145 R N 0.736 121.243 120.500 0.013 0.000 2.752 145 R HA 0.758 5.098 4.340 -0.000 0.000 0.271 145 R C -1.871 174.441 176.300 0.020 0.000 1.026 145 R CA -0.841 55.267 56.100 0.014 0.000 0.901 145 R CB 1.103 31.413 30.300 0.016 0.000 1.243 145 R HN 0.460 nan 8.270 nan 0.000 0.463 146 I N 1.692 122.270 120.570 0.013 0.000 2.465 146 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 146 I C -0.830 175.291 176.117 0.006 0.000 1.014 146 I CA -1.357 59.948 61.300 0.009 0.000 1.093 146 I CB 2.319 40.314 38.000 -0.009 0.000 1.267 146 I HN 0.309 nan 8.210 nan 0.000 0.431 147 V N 5.043 124.965 119.914 0.013 0.000 2.531 147 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 147 V C 0.424 176.437 176.094 -0.134 0.000 1.034 147 V CA -0.787 61.511 62.300 -0.004 0.000 0.865 147 V CB 1.731 33.631 31.823 0.128 0.000 0.995 147 V HN 0.870 nan 8.190 nan 0.000 0.424 148 A N 3.624 126.346 122.820 -0.163 0.000 2.540 148 A HA 0.514 4.834 4.320 -0.000 0.000 0.239 148 A C 1.659 178.999 177.584 -0.407 0.000 1.061 148 A CA 0.554 52.431 52.037 -0.267 0.000 0.758 148 A CB 0.327 19.202 19.000 -0.209 0.000 0.991 148 A HN 1.526 nan 8.150 nan 0.000 0.502 149 A N 2.631 125.056 122.820 -0.657 0.000 1.948 149 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 149 A C 2.113 179.589 177.584 -0.179 0.000 1.177 149 A CA 1.888 53.514 52.037 -0.687 0.000 0.636 149 A CB -0.425 18.203 19.000 -0.620 0.000 0.815 149 A HN 0.898 nan 8.150 nan 0.000 0.449 150 R N -0.591 119.782 120.500 -0.213 0.000 2.241 150 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 150 R C 0.337 176.630 176.300 -0.011 0.000 1.101 150 R CA 1.258 57.291 56.100 -0.112 0.000 0.995 150 R CB -0.081 30.045 30.300 -0.290 0.000 0.870 150 R HN 0.473 nan 8.270 nan 0.000 0.463 151 D N -1.606 118.764 120.400 -0.051 0.000 2.433 151 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 151 D C 0.578 176.848 176.300 -0.050 0.000 1.114 151 D CA 0.149 54.128 54.000 -0.035 0.000 0.837 151 D CB 0.289 41.056 40.800 -0.056 0.000 0.984 151 D HN 0.180 nan 8.370 nan 0.000 0.505 152 Y N 0.215 120.371 120.300 -0.239 0.000 2.475 152 Y HA 0.031 4.581 4.550 -0.000 0.000 0.289 152 Y C -0.264 175.319 175.900 -0.528 0.000 1.121 152 Y CA 0.559 58.407 58.100 -0.420 0.000 1.257 152 Y CB 0.191 38.299 38.460 -0.587 0.000 1.026 152 Y HN -0.196 nan 8.280 nan 0.000 0.555 153 Y N 0.478 120.755 120.300 -0.038 0.000 2.328 153 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 153 Y C 0.775 176.549 175.900 -0.210 0.000 0.966 153 Y CA -0.661 57.372 58.100 -0.113 0.000 1.136 153 Y CB 1.721 40.191 38.460 0.016 0.000 1.170 153 Y HN -0.079 nan 8.280 nan 0.000 0.470 154 Q N 1.750 121.375 119.800 -0.291 0.000 2.402 154 Q HA 0.381 4.721 4.340 -0.000 0.000 0.231 154 Q C 0.706 176.616 176.000 -0.151 0.000 0.888 154 Q CA 0.445 56.003 55.803 -0.408 0.000 0.938 154 Q CB 1.483 29.540 28.738 -1.136 0.000 1.086 154 Q HN 0.892 nan 8.270 nan 0.000 0.543 155 G N -0.860 107.937 108.800 -0.004 0.000 2.548 155 G HA2 0.588 4.548 3.960 -0.000 0.000 0.301 155 G HA3 0.588 4.548 3.960 -0.000 0.000 0.301 155 G C -1.589 173.415 174.900 0.173 0.000 1.349 155 G CA -0.457 44.761 45.100 0.197 0.000 0.792 155 G HN 0.079 nan 8.290 nan 0.000 0.481 156 A N -0.754 122.155 122.820 0.147 0.000 2.522 156 A HA 0.502 4.822 4.320 -0.000 0.000 0.256 156 A C 0.239 177.947 177.584 0.206 0.000 1.086 156 A CA 0.504 52.577 52.037 0.061 0.000 0.763 156 A CB -0.922 18.143 19.000 0.108 0.000 1.024 156 A HN 1.667 nan 8.150 nan 0.000 0.502 157 Y N -0.779 119.612 120.300 0.152 0.000 4.079 157 Y HA -0.204 4.346 4.550 -0.000 0.000 0.223 157 Y C -0.150 175.886 175.900 0.227 0.000 1.155 157 Y CA 1.481 59.670 58.100 0.150 0.000 1.805 157 Y CB -2.189 36.327 38.460 0.093 0.000 1.571 157 Y HN 0.757 nan 8.280 nan 0.000 0.654 158 F N 1.639 121.643 119.950 0.091 0.000 2.610 158 F HA 0.616 5.143 4.527 -0.000 0.000 0.355 158 F C 0.005 175.777 175.800 -0.046 0.000 1.140 158 F CA -0.788 57.230 58.000 0.031 0.000 1.037 158 F CB 0.670 39.691 39.000 0.036 0.000 1.287 158 F HN 0.028 nan 8.300 nan 0.000 0.457 159 T N 1.189 115.669 114.554 -0.124 0.000 2.883 159 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 159 T C 0.706 175.053 174.700 -0.589 0.000 1.041 159 T CA -0.232 61.537 62.100 -0.551 0.000 1.007 159 T CB 1.615 70.061 68.868 -0.703 0.000 1.220 159 T HN 0.538 nan 8.240 nan 0.000 0.552 160 A N 0.069 122.347 122.820 -0.904 0.000 2.235 160 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 160 A C 0.940 178.337 177.584 -0.311 0.000 1.172 160 A CA -0.255 51.468 52.037 -0.523 0.000 0.786 160 A CB -1.001 17.747 19.000 -0.420 0.000 0.804 160 A HN 0.811 nan 8.150 nan 0.000 0.479 161 I N 0.401 120.771 120.570 -0.333 0.000 2.754 161 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 161 I C 0.195 176.301 176.117 -0.019 0.000 1.166 161 I CA 0.151 61.415 61.300 -0.060 0.000 1.417 161 I CB 0.644 38.660 38.000 0.026 0.000 1.382 161 I HN 0.354 nan 8.210 nan 0.000 0.588 162 E N 6.754 126.962 120.200 0.013 0.000 2.249 162 E HA 0.419 4.769 4.350 -0.000 0.000 0.263 162 E C -2.404 174.207 176.600 0.018 0.000 0.950 162 E CA -1.961 54.448 56.400 0.016 0.000 0.827 162 E CB 1.017 30.725 29.700 0.013 0.000 1.220 162 E HN 0.392 nan 8.360 nan 0.000 0.411 163 P HA -0.023 nan 4.420 nan 0.000 0.262 163 P C 0.396 177.698 177.300 0.002 0.000 1.182 163 P CA 1.124 64.228 63.100 0.008 0.000 0.761 163 P CB 0.289 31.991 31.700 0.004 0.000 0.795 164 G N 1.762 110.560 108.800 -0.003 0.000 2.199 164 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 164 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 164 G C 0.069 174.967 174.900 -0.004 0.000 0.982 164 G CA -0.266 44.828 45.100 -0.011 0.000 0.632 164 G HN 0.557 nan 8.290 nan 0.000 0.529 165 E N -0.113 120.092 120.200 0.009 0.000 2.313 165 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 165 E C 0.049 176.660 176.600 0.020 0.000 1.038 165 E CA -0.450 55.960 56.400 0.017 0.000 0.863 165 E CB 1.300 31.021 29.700 0.035 0.000 1.060 165 E HN 0.272 nan 8.360 nan 0.000 0.402 166 L N 2.947 124.177 121.223 0.013 0.000 2.346 166 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 166 L C -0.414 176.459 176.870 0.004 0.000 1.007 166 L CA -0.897 53.948 54.840 0.007 0.000 0.818 166 L CB 1.549 43.605 42.059 -0.006 0.000 1.284 166 L HN 0.383 nan 8.230 nan 0.000 0.424 167 L N 2.296 123.511 121.223 -0.013 0.000 2.315 167 L HA 0.163 4.503 4.340 -0.000 0.000 0.283 167 L C 1.080 177.908 176.870 -0.070 0.000 1.089 167 L CA 0.035 54.836 54.840 -0.065 0.000 0.833 167 L CB 1.160 43.127 42.059 -0.154 0.000 1.170 167 L HN 0.873 nan 8.230 nan 0.000 0.442 168 T N 1.206 115.726 114.554 -0.056 0.000 3.034 168 T HA 0.497 4.847 4.350 -0.000 0.000 0.248 168 T C 0.450 175.119 174.700 -0.051 0.000 1.040 168 T CA 0.335 62.409 62.100 -0.043 0.000 1.107 168 T CB 0.405 69.258 68.868 -0.025 0.000 0.932 168 T HN 0.638 nan 8.240 nan 0.000 0.474 169 A N 0.298 123.081 122.820 -0.061 0.000 2.608 169 A HA 0.713 5.033 4.320 -0.000 0.000 0.292 169 A C -1.833 175.720 177.584 -0.052 0.000 1.066 169 A CA -1.009 50.996 52.037 -0.053 0.000 0.676 169 A CB 0.895 19.880 19.000 -0.025 0.000 1.277 169 A HN 0.355 nan 8.150 nan 0.000 0.413 170 I N 1.049 121.598 120.570 -0.034 0.000 2.406 170 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 170 I C 0.237 176.376 176.117 0.036 0.000 0.999 170 I CA -0.433 60.885 61.300 0.029 0.000 1.124 170 I CB 1.816 39.820 38.000 0.006 0.000 1.289 170 I HN 0.714 nan 8.210 nan 0.000 0.441 171 R N 7.570 128.098 120.500 0.047 0.000 2.295 171 R HA 0.669 5.009 4.340 -0.000 0.000 0.324 171 R C -1.431 174.872 176.300 0.003 0.000 0.968 171 R CA -0.417 55.693 56.100 0.017 0.000 0.837 171 R CB 0.874 31.177 30.300 0.005 0.000 1.133 171 R HN 0.625 nan 8.270 nan 0.000 0.450 172 I N 6.757 127.327 120.570 -0.001 0.000 2.410 172 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 172 I C -2.202 173.896 176.117 -0.032 0.000 1.009 172 I CA -2.861 58.426 61.300 -0.022 0.000 1.111 172 I CB 2.211 40.201 38.000 -0.017 0.000 1.262 172 I HN 0.445 nan 8.210 nan 0.000 0.443 173 P HA 0.013 nan 4.420 nan 0.000 0.265 173 P C -0.351 176.906 177.300 -0.071 0.000 1.193 173 P CA -0.100 62.968 63.100 -0.054 0.000 0.765 173 P CB 0.494 32.154 31.700 -0.066 0.000 0.823 174 V N 6.779 126.656 119.914 -0.060 0.000 2.470 174 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 174 V C -1.640 174.378 176.094 -0.126 0.000 1.040 174 V CA -1.114 61.134 62.300 -0.088 0.000 1.008 174 V CB 0.066 31.857 31.823 -0.053 0.000 0.990 174 V HN 0.587 nan 8.190 nan 0.000 0.477 175 P HA 0.279 nan 4.420 nan 0.000 0.272 175 P C -2.580 174.619 177.300 -0.169 0.000 1.240 175 P CA -1.245 61.667 63.100 -0.313 0.000 0.791 175 P CB -0.240 30.969 31.700 -0.819 0.000 0.978 176 P HA 0.051 nan 4.420 nan 0.000 0.269 176 P C -0.357 177.036 177.300 0.154 0.000 1.209 176 P CA 0.233 63.355 63.100 0.037 0.000 0.776 176 P CB -0.040 31.688 31.700 0.047 0.000 0.876 177 T N 2.056 116.672 114.554 0.103 0.000 2.934 177 T HA 0.287 4.637 4.350 -0.000 0.000 0.306 177 T C 1.427 176.189 174.700 0.104 0.000 1.042 177 T CA 1.565 63.726 62.100 0.101 0.000 1.145 177 T CB -0.371 68.524 68.868 0.046 0.000 0.982 177 T HN 0.834 nan 8.240 nan 0.000 0.544 178 G N 2.272 111.114 108.800 0.069 0.000 2.176 178 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 178 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 178 G C 0.204 175.136 174.900 0.052 0.000 0.979 178 G CA 0.320 45.440 45.100 0.033 0.000 0.641 178 G HN 1.198 nan 8.290 nan 0.000 0.530 179 H N 0.616 119.729 119.070 0.071 0.000 2.852 179 H HA 0.505 5.061 4.556 -0.000 0.000 0.362 179 H C 0.832 176.265 175.328 0.175 0.000 1.122 179 H CA 0.209 56.315 56.048 0.096 0.000 1.419 179 H CB 0.542 30.354 29.762 0.084 0.000 1.401 179 H HN 0.507 nan 8.280 nan 0.000 0.609 180 G N 1.274 110.173 108.800 0.165 0.000 2.451 180 G HA2 0.458 4.418 3.960 -0.000 0.000 0.303 180 G HA3 0.458 4.418 3.960 -0.000 0.000 0.303 180 G C -1.482 173.559 174.900 0.236 0.000 1.166 180 G CA -0.554 44.575 45.100 0.048 0.000 0.884 180 G HN 0.826 nan 8.290 nan 0.000 0.514 181 Y N -2.336 117.988 120.300 0.039 0.000 2.604 181 Y HA 0.775 5.325 4.550 -0.000 0.000 0.331 181 Y C -0.473 175.460 175.900 0.054 0.000 1.158 181 Y CA -1.475 56.679 58.100 0.091 0.000 1.056 181 Y CB 1.056 39.589 38.460 0.121 0.000 1.330 181 Y HN 1.208 nan 8.280 nan 0.000 0.457 182 A N 1.545 124.459 122.820 0.157 0.000 2.590 182 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 182 A C -2.810 174.890 177.584 0.194 0.000 1.050 182 A CA -0.733 51.364 52.037 0.101 0.000 0.697 182 A CB 1.163 20.147 19.000 -0.026 0.000 1.277 182 A HN 1.107 nan 8.150 nan 0.000 0.411 183 Y N 0.776 121.118 120.300 0.070 0.000 2.326 183 Y HA 0.645 5.195 4.550 -0.000 0.000 0.329 183 Y C -0.313 175.603 175.900 0.027 0.000 0.973 183 Y CA -0.303 57.828 58.100 0.051 0.000 1.162 183 Y CB 1.718 40.212 38.460 0.057 0.000 1.147 183 Y HN 0.773 nan 8.280 nan 0.000 0.456 184 E N 5.539 125.564 120.200 -0.292 0.000 2.155 184 E HA 0.330 4.680 4.350 -0.000 0.000 0.264 184 E C -1.548 174.905 176.600 -0.244 0.000 0.886 184 E CA -0.658 55.640 56.400 -0.170 0.000 0.752 184 E CB 0.938 30.560 29.700 -0.130 0.000 1.133 184 E HN 0.559 nan 8.360 nan 0.000 0.414 185 K N 4.407 124.758 120.400 -0.082 0.000 2.324 185 K HA 0.478 4.798 4.320 -0.000 0.000 0.253 185 K C -1.555 175.041 176.600 -0.007 0.000 0.932 185 K CA -1.042 55.224 56.287 -0.035 0.000 0.799 185 K CB 0.994 33.571 32.500 0.128 0.000 1.154 185 K HN 0.445 nan 8.250 nan 0.000 0.425 186 L N 5.123 126.337 121.223 -0.015 0.000 2.287 186 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 186 L C -1.296 175.593 176.870 0.032 0.000 1.022 186 L CA 0.174 55.016 54.840 0.002 0.000 0.814 186 L CB 0.772 42.815 42.059 -0.027 0.000 1.217 186 L HN 0.734 nan 8.230 nan 0.000 0.420 187 K N 3.047 123.474 120.400 0.046 0.000 2.536 187 K HA 0.549 4.869 4.320 -0.000 0.000 0.269 187 K C -0.160 176.473 176.600 0.056 0.000 0.965 187 K CA -0.907 55.413 56.287 0.056 0.000 0.860 187 K CB 1.575 34.102 32.500 0.044 0.000 1.423 187 K HN 0.425 nan 8.250 nan 0.000 0.438 188 R N 0.312 120.847 120.500 0.059 0.000 2.148 188 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 188 R C -0.032 176.290 176.300 0.036 0.000 1.088 188 R CA 1.306 57.438 56.100 0.053 0.000 0.985 188 R CB -0.149 30.186 30.300 0.057 0.000 0.880 188 R HN 0.739 nan 8.270 nan 0.000 0.451 189 K N -1.211 119.204 120.400 0.026 0.000 2.711 189 K HA 0.191 4.511 4.320 -0.000 0.000 0.294 189 K C -0.993 175.608 176.600 0.002 0.000 1.037 189 K CA -0.972 55.324 56.287 0.015 0.000 0.858 189 K CB 0.630 33.139 32.500 0.015 0.000 1.521 189 K HN -0.299 nan 8.250 nan 0.000 0.386 190 I N 1.601 122.170 120.570 -0.001 0.000 2.906 190 I HA -0.045 4.125 4.170 -0.000 0.000 0.302 190 I C 1.575 177.672 176.117 -0.034 0.000 1.220 190 I CA 2.457 63.749 61.300 -0.013 0.000 1.441 190 I CB -0.486 37.511 38.000 -0.005 0.000 1.336 190 I HN 1.071 nan 8.210 nan 0.000 0.565 191 G N 4.922 113.683 108.800 -0.066 0.000 2.225 191 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 191 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 191 G C 0.237 175.002 174.900 -0.226 0.000 0.988 191 G CA 0.299 45.324 45.100 -0.123 0.000 0.625 191 G HN 0.618 nan 8.290 nan 0.000 0.527 192 D N 0.342 120.656 120.400 -0.143 0.000 2.350 192 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 192 D C 0.689 176.890 176.300 -0.165 0.000 1.119 192 D CA -0.420 53.502 54.000 -0.130 0.000 0.886 192 D CB 0.134 40.933 40.800 -0.003 0.000 1.195 192 D HN 0.249 nan 8.370 nan 0.000 0.437 193 Y N 1.116 121.451 120.300 0.057 0.000 2.457 193 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 193 Y C 1.108 177.041 175.900 0.055 0.000 1.240 193 Y CA -0.551 57.584 58.100 0.058 0.000 1.437 193 Y CB 0.350 38.842 38.460 0.055 0.000 1.328 193 Y HN 0.372 nan 8.280 nan 0.000 0.588 194 A N 1.900 124.846 122.820 0.210 0.000 2.477 194 A HA 0.112 4.432 4.320 -0.000 0.000 0.246 194 A C 1.249 178.892 177.584 0.097 0.000 1.078 194 A CA 0.035 52.146 52.037 0.123 0.000 0.770 194 A CB -0.119 18.943 19.000 0.103 0.000 1.011 194 A HN 0.944 nan 8.150 nan 0.000 0.494 195 T N 1.370 115.965 114.554 0.069 0.000 2.684 195 T HA 0.178 4.528 4.350 -0.000 0.000 0.267 195 T C 0.836 175.522 174.700 -0.024 0.000 1.036 195 T CA 1.996 64.121 62.100 0.040 0.000 1.148 195 T CB -0.205 68.692 68.868 0.047 0.000 0.863 195 T HN 1.494 nan 8.240 nan 0.000 0.436 196 A N -0.562 122.232 122.820 -0.044 0.000 2.594 196 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 196 A C -1.494 176.042 177.584 -0.080 0.000 1.061 196 A CA -0.329 51.664 52.037 -0.072 0.000 0.689 196 A CB 1.094 20.017 19.000 -0.129 0.000 1.280 196 A HN 0.520 nan 8.150 nan 0.000 0.406 197 A N 0.106 122.863 122.820 -0.106 0.000 2.572 197 A HA 1.014 5.334 4.320 -0.000 0.000 0.295 197 A C -0.463 176.944 177.584 -0.295 0.000 1.072 197 A CA -0.009 51.889 52.037 -0.231 0.000 0.691 197 A CB 1.460 20.311 19.000 -0.247 0.000 1.291 197 A HN 2.599 nan 8.150 nan 0.000 0.404 198 A N 0.341 122.903 122.820 -0.429 0.000 2.356 198 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 198 A C -0.156 177.182 177.584 -0.410 0.000 1.075 198 A CA 0.089 51.942 52.037 -0.307 0.000 0.746 198 A CB 1.212 20.107 19.000 -0.175 0.000 1.221 198 A HN 2.374 nan 8.150 nan 0.000 0.443 199 A N 1.676 124.405 122.820 -0.152 0.000 2.304 199 A HA 0.728 5.048 4.320 -0.000 0.000 0.323 199 A C -0.734 176.902 177.584 0.087 0.000 1.195 199 A CA -0.452 51.633 52.037 0.080 0.000 0.826 199 A CB 0.875 20.053 19.000 0.297 0.000 1.184 199 A HN 1.263 nan 8.150 nan 0.000 0.496 200 V N 2.864 122.844 119.914 0.111 0.000 2.686 200 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 200 V C -0.686 175.502 176.094 0.156 0.000 1.065 200 V CA -0.489 61.873 62.300 0.103 0.000 0.894 200 V CB 1.868 33.720 31.823 0.048 0.000 1.004 200 V HN 0.702 nan 8.190 nan 0.000 0.424 201 V N 5.977 125.983 119.914 0.153 0.000 2.588 201 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 201 V C -0.734 175.443 176.094 0.139 0.000 1.042 201 V CA -0.498 61.913 62.300 0.186 0.000 0.877 201 V CB 1.753 33.662 31.823 0.143 0.000 0.996 201 V HN 0.827 nan 8.190 nan 0.000 0.425 202 L N 2.506 123.821 121.223 0.153 0.000 2.568 202 L HA 1.059 5.399 4.340 -0.000 0.000 0.257 202 L C -0.351 176.591 176.870 0.121 0.000 1.024 202 L CA -0.442 54.461 54.840 0.106 0.000 0.854 202 L CB 2.169 44.268 42.059 0.067 0.000 1.460 202 L HN 0.676 nan 8.230 nan 0.000 0.409 203 T N -1.394 113.211 114.554 0.085 0.000 2.906 203 T HA 0.882 5.232 4.350 -0.000 0.000 0.295 203 T C -0.501 174.228 174.700 0.049 0.000 1.075 203 T CA -0.794 61.354 62.100 0.081 0.000 1.005 203 T CB 1.747 70.662 68.868 0.078 0.000 1.136 203 T HN 0.672 nan 8.240 nan 0.000 0.498 204 M N 1.656 121.280 119.600 0.040 0.000 2.572 204 M HA 0.710 5.190 4.480 -0.000 0.000 0.299 204 M C -0.649 175.664 176.300 0.021 0.000 1.205 204 M CA -0.721 54.593 55.300 0.024 0.000 0.876 204 M CB 2.034 34.643 32.600 0.015 0.000 1.728 204 M HN 0.910 nan 8.290 nan 0.000 0.458 205 S N -0.258 115.451 115.700 0.015 0.000 2.566 205 S HA 0.603 5.073 4.470 -0.000 0.000 0.273 205 S C 0.239 174.844 174.600 0.008 0.000 1.157 205 S CA 0.415 58.623 58.200 0.012 0.000 0.938 205 S CB 1.248 64.456 63.200 0.013 0.000 1.087 205 S HN 1.257 nan 8.310 nan 0.000 0.474 206 G N 2.696 111.500 108.800 0.005 0.000 2.356 206 G HA2 0.064 4.024 3.960 -0.000 0.000 0.296 206 G HA3 0.064 4.024 3.960 -0.000 0.000 0.296 206 G C 1.387 176.288 174.900 0.001 0.000 1.022 206 G CA 1.056 46.158 45.100 0.003 0.000 0.961 206 G HN 2.329 nan 8.290 nan 0.000 0.510 207 G N -1.149 107.651 108.800 0.001 0.000 2.179 207 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 207 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 207 G C 0.365 175.264 174.900 -0.001 0.000 0.977 207 G CA 1.502 46.601 45.100 -0.002 0.000 0.641 207 G HN 1.826 nan 8.290 nan 0.000 0.533 208 K N -0.359 120.042 120.400 0.002 0.000 2.259 208 K HA 0.623 4.943 4.320 -0.000 0.000 0.249 208 K C 0.239 176.842 176.600 0.006 0.000 0.942 208 K CA -0.554 55.734 56.287 0.002 0.000 0.816 208 K CB 1.693 34.194 32.500 0.003 0.000 1.155 208 K HN 0.410 nan 8.250 nan 0.000 0.428 209 C N 4.157 123.460 119.300 0.006 0.000 2.576 209 C HA 0.232 4.692 4.460 -0.000 0.000 0.401 209 C C 1.367 176.365 174.990 0.014 0.000 1.314 209 C CA -0.442 58.583 59.018 0.012 0.000 1.855 209 C CB -0.523 27.222 27.740 0.009 0.000 2.537 209 C HN 0.719 nan 8.230 nan 0.000 0.578 210 V N 4.646 124.573 119.914 0.021 0.000 2.672 210 V HA 0.165 4.285 4.120 -0.000 0.000 0.242 210 V C 1.301 177.411 176.094 0.027 0.000 1.059 210 V CA 1.736 64.050 62.300 0.022 0.000 1.081 210 V CB -0.274 31.564 31.823 0.024 0.000 0.752 210 V HN 0.997 nan 8.190 nan 0.000 0.472 211 T N -1.691 112.885 114.554 0.036 0.000 2.903 211 T HA 0.848 5.198 4.350 -0.000 0.000 0.299 211 T C -0.889 173.842 174.700 0.051 0.000 1.093 211 T CA -0.166 61.960 62.100 0.044 0.000 1.002 211 T CB 2.549 71.444 68.868 0.045 0.000 1.127 211 T HN 0.573 nan 8.240 nan 0.000 0.488 212 A N 0.967 123.823 122.820 0.060 0.000 2.566 212 A HA 0.846 5.165 4.320 -0.000 0.000 0.297 212 A C -0.645 176.999 177.584 0.101 0.000 1.059 212 A CA -0.736 51.341 52.037 0.066 0.000 0.691 212 A CB 1.692 20.714 19.000 0.036 0.000 1.282 212 A HN 1.258 nan 8.150 nan 0.000 0.401 213 S N 1.003 116.780 115.700 0.129 0.000 2.548 213 S HA 0.785 5.255 4.470 -0.000 0.000 0.276 213 S C -1.398 173.310 174.600 0.180 0.000 1.129 213 S CA -0.423 57.910 58.200 0.223 0.000 0.931 213 S CB 0.647 64.023 63.200 0.294 0.000 1.068 213 S HN 0.664 nan 8.310 nan 0.000 0.480 214 I N 3.201 123.875 120.570 0.174 0.000 2.466 214 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 214 I C 0.502 176.724 176.117 0.175 0.000 1.026 214 I CA -0.731 60.632 61.300 0.105 0.000 1.078 214 I CB 2.142 40.139 38.000 -0.005 0.000 1.249 214 I HN 0.714 nan 8.210 nan 0.000 0.429 215 G N 6.477 115.373 108.800 0.159 0.000 2.420 215 G HA2 0.807 4.767 3.960 -0.000 0.000 0.331 215 G HA3 0.807 4.767 3.960 -0.000 0.000 0.331 215 G C -1.093 173.843 174.900 0.060 0.000 1.168 215 G CA -0.560 44.635 45.100 0.157 0.000 0.936 215 G HN 0.428 nan 8.290 nan 0.000 0.479 216 L N 1.127 122.375 121.223 0.041 0.000 2.356 216 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 216 L C -0.101 176.770 176.870 0.003 0.000 0.996 216 L CA -0.692 54.142 54.840 -0.010 0.000 0.822 216 L CB 2.433 44.476 42.059 -0.027 0.000 1.256 216 L HN 0.360 nan 8.230 nan 0.000 0.413 217 T N 1.625 116.178 114.554 -0.001 0.000 2.794 217 T HA 0.209 4.559 4.350 -0.000 0.000 0.280 217 T C 0.457 175.164 174.700 0.013 0.000 0.987 217 T CA -0.216 61.903 62.100 0.031 0.000 0.993 217 T CB 0.850 69.793 68.868 0.126 0.000 0.939 217 T HN 0.659 nan 8.240 nan 0.000 0.449 218 N N 1.588 120.290 118.700 0.004 0.000 2.740 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 218 N C 0.276 175.783 175.510 -0.005 0.000 1.062 218 N CA 1.058 54.110 53.050 0.002 0.000 0.704 218 N CB -1.159 37.353 38.487 0.042 0.000 0.968 218 N HN 0.559 nan 8.380 nan 0.000 0.547 219 V N -3.724 116.180 119.914 -0.016 0.000 3.078 219 V HA 0.906 5.026 4.120 -0.000 0.000 0.344 219 V C 0.524 176.609 176.094 -0.014 0.000 1.409 219 V CA 0.375 62.663 62.300 -0.020 0.000 1.146 219 V CB 0.273 32.074 31.823 -0.036 0.000 1.126 219 V HN 0.561 nan 8.190 nan 0.000 0.513 220 A N 0.333 123.146 122.820 -0.011 0.000 2.467 220 A HA 0.609 4.929 4.320 -0.000 0.000 0.301 220 A C -0.025 177.555 177.584 -0.006 0.000 1.126 220 A CA -0.137 51.898 52.037 -0.004 0.000 0.632 220 A CB 0.217 19.216 19.000 -0.002 0.000 1.331 220 A HN -0.024 nan 8.150 nan 0.000 0.482 221 N N 0.492 119.197 118.700 0.007 0.000 2.521 221 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 221 N C 0.378 175.882 175.510 -0.010 0.000 1.146 221 N CA 1.458 54.514 53.050 0.009 0.000 0.893 221 N CB -0.015 38.498 38.487 0.045 0.000 0.975 221 N HN 0.899 nan 8.380 nan 0.000 0.451 222 T N -2.975 111.569 114.554 -0.018 0.000 2.865 222 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 222 T C -3.049 171.597 174.700 -0.089 0.000 1.119 222 T CA -1.940 60.131 62.100 -0.048 0.000 1.007 222 T CB 2.540 71.418 68.868 0.016 0.000 1.225 222 T HN -0.251 nan 8.240 nan 0.000 0.515 223 P HA 0.354 nan 4.420 nan 0.000 0.271 223 P C -0.962 176.316 177.300 -0.037 0.000 1.233 223 P CA -0.418 62.598 63.100 -0.140 0.000 0.789 223 P CB 0.547 32.073 31.700 -0.290 0.000 0.951 224 L N 0.476 121.710 121.223 0.017 0.000 2.386 224 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 224 L C -0.581 176.383 176.870 0.158 0.000 0.993 224 L CA -0.748 54.135 54.840 0.072 0.000 0.819 224 L CB 2.120 44.195 42.059 0.027 0.000 1.294 224 L HN 0.428 nan 8.230 nan 0.000 0.414 225 W N 3.330 124.622 121.300 -0.013 0.000 2.311 225 W HA 0.589 5.249 4.660 -0.000 0.000 0.317 225 W C -0.118 176.394 176.519 -0.012 0.000 1.065 225 W CA -1.255 56.085 57.345 -0.009 0.000 1.364 225 W CB 1.290 30.748 29.460 -0.004 0.000 1.233 225 W HN 0.514 nan 8.180 nan 0.000 0.409 226 A N 5.508 128.156 122.820 -0.285 0.000 3.056 226 A HA 0.098 4.418 4.320 -0.000 0.000 0.274 226 A C 1.504 178.706 177.584 -0.635 0.000 1.661 226 A CA 0.063 51.894 52.037 -0.344 0.000 1.363 226 A CB -0.616 18.275 19.000 -0.182 0.000 1.139 226 A HN 0.864 nan 8.150 nan 0.000 0.598 227 E N 0.886 120.490 120.200 -0.994 0.000 2.049 227 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 227 E C 1.259 177.523 176.600 -0.560 0.000 1.007 227 E CA 1.752 57.413 56.400 -1.232 0.000 0.809 227 E CB 0.050 29.003 29.700 -1.247 0.000 0.749 227 E HN 0.663 nan 8.360 nan 0.000 0.450 228 E N 0.042 120.023 120.200 -0.365 0.000 2.152 228 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 228 E C 1.932 178.427 176.600 -0.174 0.000 0.983 228 E CA 0.921 57.191 56.400 -0.217 0.000 0.818 228 E CB -0.296 29.310 29.700 -0.156 0.000 0.758 228 E HN 0.400 nan 8.360 nan 0.000 0.467 229 A N 1.100 123.809 122.820 -0.185 0.000 1.902 229 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 229 A C 2.471 179.985 177.584 -0.117 0.000 1.181 229 A CA 1.931 53.888 52.037 -0.133 0.000 0.623 229 A CB -1.015 17.909 19.000 -0.125 0.000 0.818 229 A HN 0.334 nan 8.150 nan 0.000 0.443 230 G N -0.715 107.995 108.800 -0.149 0.000 2.402 230 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 230 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 230 G C 1.647 176.510 174.900 -0.062 0.000 1.162 230 G CA 1.075 46.124 45.100 -0.084 0.000 0.777 230 G HN 0.543 nan 8.290 nan 0.000 0.539 231 K N -0.161 120.184 120.400 -0.092 0.000 2.103 231 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 231 K C 2.395 178.968 176.600 -0.045 0.000 1.048 231 K CA 0.983 57.235 56.287 -0.058 0.000 0.930 231 K CB -0.283 32.170 32.500 -0.078 0.000 0.716 231 K HN 0.164 nan 8.250 nan 0.000 0.444 232 V N 1.283 121.164 119.914 -0.056 0.000 2.759 232 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 232 V C 1.699 177.774 176.094 -0.031 0.000 1.080 232 V CA 1.219 63.494 62.300 -0.042 0.000 1.101 232 V CB -0.156 31.639 31.823 -0.047 0.000 0.698 232 V HN 0.302 nan 8.190 nan 0.000 0.477 233 L N -0.546 120.659 121.223 -0.029 0.000 2.240 233 L HA 0.058 4.398 4.340 -0.000 0.000 0.211 233 L C 1.005 177.869 176.870 -0.010 0.000 1.106 233 L CA 0.103 54.932 54.840 -0.019 0.000 0.793 233 L CB -0.311 41.738 42.059 -0.016 0.000 0.927 233 L HN 0.072 nan 8.230 nan 0.000 0.446 234 V N 1.168 121.078 119.914 -0.007 0.000 2.599 234 V HA 0.165 4.285 4.120 -0.000 0.000 0.300 234 V C 1.361 177.454 176.094 -0.002 0.000 1.034 234 V CA 1.265 63.566 62.300 0.001 0.000 1.115 234 V CB 0.368 32.194 31.823 0.005 0.000 0.934 234 V HN 0.648 nan 8.190 nan 0.000 0.485 235 G N 3.616 112.417 108.800 0.001 0.000 2.241 235 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 235 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 235 G C 0.435 175.333 174.900 -0.003 0.000 0.998 235 G CA 0.432 45.532 45.100 -0.001 0.000 0.621 235 G HN 1.175 nan 8.290 nan 0.000 0.519 236 T N -1.978 112.573 114.554 -0.005 0.000 2.862 236 T HA 0.735 5.085 4.350 -0.000 0.000 0.276 236 T C 1.373 176.069 174.700 -0.006 0.000 0.974 236 T CA 0.514 62.609 62.100 -0.007 0.000 0.966 236 T CB 1.823 70.684 68.868 -0.011 0.000 1.072 236 T HN 1.441 nan 8.240 nan 0.000 0.538 237 A N 0.442 123.257 122.820 -0.008 0.000 2.278 237 A HA 0.457 4.777 4.320 -0.000 0.000 0.212 237 A C 1.270 178.847 177.584 -0.011 0.000 1.213 237 A CA -0.336 51.696 52.037 -0.008 0.000 0.840 237 A CB -1.122 17.873 19.000 -0.009 0.000 0.866 237 A HN 1.103 nan 8.150 nan 0.000 0.489 238 L N 0.336 121.552 121.223 -0.012 0.000 3.597 238 L HA -0.227 4.113 4.340 -0.000 0.000 0.440 238 L C -0.336 176.524 176.870 -0.017 0.000 1.277 238 L CA 0.521 55.352 54.840 -0.015 0.000 0.852 238 L CB -2.167 39.883 42.059 -0.015 0.000 1.708 238 L HN 0.744 nan 8.230 nan 0.000 0.885 239 D N -1.348 119.043 120.400 -0.016 0.000 2.549 239 D HA 0.248 4.888 4.640 -0.000 0.000 0.270 239 D C 0.969 177.258 176.300 -0.018 0.000 1.181 239 D CA -0.690 53.300 54.000 -0.016 0.000 1.070 239 D CB 0.763 41.555 40.800 -0.014 0.000 1.154 239 D HN 0.028 nan 8.370 nan 0.000 0.602 240 K N -0.453 119.937 120.400 -0.017 0.000 2.032 240 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 240 K C -0.888 175.701 176.600 -0.018 0.000 1.048 240 K CA 1.496 57.772 56.287 -0.017 0.000 0.927 240 K CB -1.015 31.476 32.500 -0.015 0.000 0.712 240 K HN 0.283 nan 8.250 nan 0.000 0.441 241 P HA -0.100 nan 4.420 nan 0.000 0.217 241 P C 0.812 178.101 177.300 -0.019 0.000 1.150 241 P CA 1.506 64.596 63.100 -0.016 0.000 0.832 241 P CB 0.018 31.709 31.700 -0.014 0.000 0.787 242 A N -0.388 122.421 122.820 -0.019 0.000 1.898 242 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 242 A C 2.108 179.677 177.584 -0.025 0.000 1.181 242 A CA 1.227 53.251 52.037 -0.021 0.000 0.620 242 A CB -1.569 17.420 19.000 -0.019 0.000 0.819 242 A HN 0.055 nan 8.150 nan 0.000 0.442 243 L N 0.124 121.332 121.223 -0.025 0.000 2.083 243 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 243 L C 1.839 178.690 176.870 -0.030 0.000 1.083 243 L CA 1.932 56.754 54.840 -0.029 0.000 0.752 243 L CB -1.485 40.557 42.059 -0.028 0.000 0.899 243 L HN 0.370 nan 8.230 nan 0.000 0.433 244 D N 0.057 120.441 120.400 -0.026 0.000 2.123 244 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 244 D C 2.196 178.478 176.300 -0.029 0.000 0.992 244 D CA 1.138 55.122 54.000 -0.026 0.000 0.833 244 D CB 0.086 40.874 40.800 -0.021 0.000 0.954 244 D HN 0.301 nan 8.370 nan 0.000 0.455 245 K N 0.511 120.893 120.400 -0.030 0.000 2.057 245 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 245 K C 2.167 178.742 176.600 -0.042 0.000 1.049 245 K CA 1.133 57.400 56.287 -0.033 0.000 0.931 245 K CB -0.102 32.379 32.500 -0.032 0.000 0.714 245 K HN 0.027 nan 8.250 nan 0.000 0.440 246 A N 1.104 123.897 122.820 -0.044 0.000 1.902 246 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 246 A C 2.389 179.940 177.584 -0.056 0.000 1.181 246 A CA 1.403 53.407 52.037 -0.054 0.000 0.623 246 A CB -0.697 18.273 19.000 -0.050 0.000 0.818 246 A HN 0.072 nan 8.150 nan 0.000 0.443 247 V N -0.147 119.738 119.914 -0.048 0.000 2.295 247 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 247 V C 3.073 179.139 176.094 -0.047 0.000 1.049 247 V CA 2.002 64.273 62.300 -0.049 0.000 1.024 247 V CB -1.214 30.584 31.823 -0.042 0.000 0.648 247 V HN 0.628 nan 8.190 nan 0.000 0.447 248 A N -0.392 122.402 122.820 -0.042 0.000 1.908 248 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 248 A C 2.197 179.753 177.584 -0.046 0.000 1.181 248 A CA 1.902 53.916 52.037 -0.039 0.000 0.627 248 A CB -0.559 18.422 19.000 -0.033 0.000 0.818 248 A HN 0.512 nan 8.150 nan 0.000 0.445 249 L N -1.047 120.144 121.223 -0.055 0.000 2.141 249 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 249 L C 3.018 179.842 176.870 -0.076 0.000 1.094 249 L CA 0.840 55.640 54.840 -0.067 0.000 0.763 249 L CB -0.417 41.595 42.059 -0.079 0.000 0.908 249 L HN 0.452 nan 8.230 nan 0.000 0.437 250 A N -0.094 122.681 122.820 -0.075 0.000 1.872 250 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 250 A C 2.156 179.703 177.584 -0.061 0.000 1.187 250 A CA 1.212 53.204 52.037 -0.076 0.000 0.614 250 A CB -0.355 18.600 19.000 -0.075 0.000 0.826 250 A HN 0.381 nan 8.150 nan 0.000 0.442 251 E N -0.086 120.082 120.200 -0.054 0.000 2.118 251 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 251 E C 2.173 178.750 176.600 -0.038 0.000 0.992 251 E CA 0.920 57.292 56.400 -0.046 0.000 0.804 251 E CB -0.280 29.395 29.700 -0.040 0.000 0.741 251 E HN 0.613 nan 8.360 nan 0.000 0.458 252 A N 1.519 124.315 122.820 -0.039 0.000 2.019 252 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 252 A C 2.168 179.733 177.584 -0.031 0.000 1.164 252 A CA 1.059 53.076 52.037 -0.033 0.000 0.644 252 A CB -0.697 18.282 19.000 -0.035 0.000 0.805 252 A HN 0.415 nan 8.150 nan 0.000 0.449 253 I N -2.304 118.243 120.570 -0.038 0.000 3.883 253 I HA 0.125 4.295 4.170 -0.000 0.000 0.326 253 I C 0.863 176.966 176.117 -0.023 0.000 1.283 253 I CA 0.374 61.655 61.300 -0.032 0.000 1.161 253 I CB -0.595 37.380 38.000 -0.043 0.000 1.012 253 I HN 0.160 nan 8.210 nan 0.000 0.421 254 T N 0.100 114.639 114.554 -0.025 0.000 2.868 254 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 254 T C 0.179 174.873 174.700 -0.010 0.000 1.028 254 T CA -0.062 62.026 62.100 -0.021 0.000 1.059 254 T CB 1.806 70.656 68.868 -0.029 0.000 0.991 254 T HN 0.388 nan 8.240 nan 0.000 0.531 255 A N 2.612 125.429 122.820 -0.004 0.000 3.399 255 A HA 0.583 4.903 4.320 -0.000 0.000 0.262 255 A C -3.024 174.565 177.584 0.008 0.000 1.145 255 A CA -1.226 50.814 52.037 0.004 0.000 0.916 255 A CB 0.163 19.169 19.000 0.010 0.000 1.360 255 A HN 0.650 nan 8.150 nan 0.000 0.628 256 P HA 0.482 nan 4.420 nan 0.000 0.274 256 P C 0.335 177.648 177.300 0.022 0.000 1.246 256 P CA -0.134 62.972 63.100 0.010 0.000 0.795 256 P CB 0.866 32.569 31.700 0.006 0.000 1.006 257 A N 1.017 123.853 122.820 0.026 0.000 2.322 257 A HA 0.451 4.771 4.320 -0.000 0.000 0.269 257 A C 0.001 177.611 177.584 0.044 0.000 1.094 257 A CA -0.049 52.008 52.037 0.034 0.000 0.807 257 A CB -0.118 18.902 19.000 0.034 0.000 1.047 257 A HN 0.424 nan 8.150 nan 0.000 0.487 258 S N 1.235 116.961 115.700 0.044 0.000 2.420 258 S HA 0.515 4.985 4.470 -0.000 0.000 0.313 258 S C -0.629 174.000 174.600 0.049 0.000 1.079 258 S CA -0.480 57.750 58.200 0.050 0.000 1.104 258 S CB 0.530 63.755 63.200 0.042 0.000 0.969 258 S HN 0.849 nan 8.310 nan 0.000 0.471 259 D N 1.181 121.616 120.400 0.058 0.000 3.158 259 D HA 0.384 5.024 4.640 -0.000 0.000 0.314 259 D C 1.294 177.629 176.300 0.058 0.000 1.308 259 D CA -0.535 53.498 54.000 0.054 0.000 1.001 259 D CB -0.392 40.442 40.800 0.056 0.000 1.389 259 D HN 0.325 nan 8.370 nan 0.000 0.595 260 G N -0.924 107.912 108.800 0.059 0.000 2.498 260 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 260 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 260 G C 1.163 176.104 174.900 0.069 0.000 1.119 260 G CA 0.360 45.494 45.100 0.056 0.000 0.766 260 G HN 0.334 nan 8.290 nan 0.000 0.552 261 R N -0.241 120.315 120.500 0.093 0.000 2.276 261 R HA 0.327 4.667 4.340 -0.000 0.000 0.203 261 R C 1.167 177.573 176.300 0.175 0.000 1.017 261 R CA 0.465 56.642 56.100 0.129 0.000 1.010 261 R CB 0.054 30.434 30.300 0.133 0.000 0.900 261 R HN 0.408 nan 8.270 nan 0.000 0.469 262 G N 0.607 109.482 108.800 0.126 0.000 2.354 262 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.582 262 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.582 262 G C -3.047 171.930 174.900 0.129 0.000 1.316 262 G CA -1.290 43.879 45.100 0.115 0.000 0.995 262 G HN -0.177 nan 8.290 nan 0.000 0.573 263 P HA 0.444 nan 4.420 nan 0.000 0.274 263 P C 1.105 178.479 177.300 0.123 0.000 1.237 263 P CA 0.695 63.852 63.100 0.095 0.000 0.793 263 P CB 1.001 32.742 31.700 0.069 0.000 0.977 264 A N 1.612 124.479 122.820 0.078 0.000 1.917 264 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 264 A C 2.212 179.832 177.584 0.060 0.000 1.182 264 A CA 2.025 54.098 52.037 0.059 0.000 0.633 264 A CB -1.422 17.601 19.000 0.039 0.000 0.819 264 A HN 0.711 nan 8.150 nan 0.000 0.448 265 E N -1.624 118.619 120.200 0.071 0.000 2.077 265 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 265 E C 1.854 178.514 176.600 0.100 0.000 0.989 265 E CA 1.538 57.978 56.400 0.066 0.000 0.800 265 E CB -0.346 29.392 29.700 0.063 0.000 0.746 265 E HN 0.720 nan 8.360 nan 0.000 0.452 266 Y N 1.548 121.849 120.300 0.002 0.000 2.145 266 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 266 Y C 2.154 178.055 175.900 0.000 0.000 1.145 266 Y CA 2.002 60.103 58.100 0.001 0.000 1.148 266 Y CB -0.177 38.286 38.460 0.004 0.000 0.981 266 Y HN -0.064 nan 8.280 nan 0.000 0.507 267 R N -0.959 119.488 120.500 -0.090 0.000 2.115 267 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 267 R C 2.197 178.401 176.300 -0.161 0.000 1.111 267 R CA 1.674 57.652 56.100 -0.203 0.000 0.976 267 R CB -0.607 29.661 30.300 -0.053 0.000 0.870 267 R HN 0.290 nan 8.270 nan 0.000 0.445 268 T N 1.187 115.691 114.554 -0.084 0.000 2.708 268 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 268 T C 1.671 176.315 174.700 -0.093 0.000 1.037 268 T CA 1.062 63.120 62.100 -0.069 0.000 1.146 268 T CB 0.024 68.873 68.868 -0.031 0.000 0.865 268 T HN 0.097 nan 8.240 nan 0.000 0.435 269 K N 0.936 121.279 120.400 -0.095 0.000 2.097 269 K HA 0.080 4.400 4.320 -0.000 0.000 0.206 269 K C 2.176 178.686 176.600 -0.150 0.000 1.049 269 K CA 0.889 57.122 56.287 -0.090 0.000 0.933 269 K CB -0.367 32.114 32.500 -0.032 0.000 0.717 269 K HN 0.337 nan 8.250 nan 0.000 0.442 270 M N 0.324 119.755 119.600 -0.281 0.000 2.229 270 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 270 M C 2.285 178.473 176.300 -0.187 0.000 1.063 270 M CA 1.114 56.236 55.300 -0.296 0.000 1.114 270 M CB -1.219 31.078 32.600 -0.504 0.000 1.387 270 M HN 0.069 nan 8.290 nan 0.000 0.420 271 A N 0.444 123.169 122.820 -0.160 0.000 1.908 271 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 271 A C 2.452 179.975 177.584 -0.102 0.000 1.181 271 A CA 2.080 54.046 52.037 -0.118 0.000 0.627 271 A CB -1.421 17.522 19.000 -0.095 0.000 0.818 271 A HN 0.507 nan 8.150 nan 0.000 0.445 272 G N -0.752 107.992 108.800 -0.092 0.000 2.402 272 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 272 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 272 G C 1.495 176.352 174.900 -0.071 0.000 1.162 272 G CA 1.162 46.218 45.100 -0.073 0.000 0.777 272 G HN 0.324 nan 8.290 nan 0.000 0.539 273 V N 1.422 121.289 119.914 -0.079 0.000 2.343 273 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 273 V C 2.955 179.005 176.094 -0.074 0.000 1.051 273 V CA 1.673 63.933 62.300 -0.068 0.000 1.036 273 V CB -0.384 31.401 31.823 -0.063 0.000 0.654 273 V HN 0.255 nan 8.190 nan 0.000 0.451 274 M N -0.699 118.845 119.600 -0.094 0.000 2.159 274 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 274 M C 2.215 178.454 176.300 -0.101 0.000 1.063 274 M CA 1.694 56.931 55.300 -0.105 0.000 1.110 274 M CB -1.269 31.249 32.600 -0.136 0.000 1.374 274 M HN 0.368 nan 8.290 nan 0.000 0.411 275 L N 0.074 121.242 121.223 -0.092 0.000 2.017 275 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 275 L C 2.725 179.558 176.870 -0.062 0.000 1.073 275 L CA 1.534 56.328 54.840 -0.077 0.000 0.745 275 L CB -0.255 41.761 42.059 -0.071 0.000 0.894 275 L HN 0.218 nan 8.230 nan 0.000 0.432 276 R N -0.518 119.948 120.500 -0.057 0.000 2.083 276 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 276 R C 2.395 178.667 176.300 -0.047 0.000 1.137 276 R CA 1.956 58.028 56.100 -0.047 0.000 0.951 276 R CB -0.342 29.933 30.300 -0.041 0.000 0.851 276 R HN 0.430 nan 8.270 nan 0.000 0.434 277 R N -0.034 120.435 120.500 -0.052 0.000 2.092 277 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 277 R C 2.327 178.594 176.300 -0.055 0.000 1.119 277 R CA 1.177 57.247 56.100 -0.050 0.000 0.970 277 R CB -0.261 30.009 30.300 -0.049 0.000 0.864 277 R HN 0.209 nan 8.270 nan 0.000 0.440 278 A N 0.681 123.463 122.820 -0.063 0.000 1.898 278 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 278 A C 2.322 179.877 177.584 -0.049 0.000 1.181 278 A CA 1.247 53.248 52.037 -0.060 0.000 0.620 278 A CB -0.470 18.486 19.000 -0.074 0.000 0.819 278 A HN 0.102 nan 8.150 nan 0.000 0.442 279 V N -0.062 119.826 119.914 -0.043 0.000 2.343 279 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 279 V C 2.514 178.583 176.094 -0.042 0.000 1.051 279 V CA 2.364 64.644 62.300 -0.034 0.000 1.036 279 V CB -0.709 31.096 31.823 -0.030 0.000 0.654 279 V HN 0.782 nan 8.190 nan 0.000 0.451 280 E N 0.123 120.296 120.200 -0.045 0.000 2.058 280 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 280 E C 2.471 179.033 176.600 -0.064 0.000 0.997 280 E CA 1.406 57.778 56.400 -0.047 0.000 0.801 280 E CB -0.072 29.603 29.700 -0.042 0.000 0.746 280 E HN 0.475 nan 8.360 nan 0.000 0.450 281 R N -0.210 120.245 120.500 -0.075 0.000 2.092 281 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 281 R C 2.397 178.602 176.300 -0.159 0.000 1.119 281 R CA 0.964 56.998 56.100 -0.109 0.000 0.970 281 R CB -0.282 29.955 30.300 -0.105 0.000 0.864 281 R HN 0.194 nan 8.270 nan 0.000 0.440 282 A N 1.685 124.423 122.820 -0.136 0.000 1.902 282 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 282 A C 2.097 179.616 177.584 -0.108 0.000 1.181 282 A CA 1.426 53.373 52.037 -0.150 0.000 0.623 282 A CB -0.374 18.593 19.000 -0.055 0.000 0.818 282 A HN 0.220 nan 8.150 nan 0.000 0.443 283 K N -0.173 120.185 120.400 -0.070 0.000 2.032 283 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 283 K C 2.153 178.716 176.600 -0.062 0.000 1.048 283 K CA 1.385 57.643 56.287 -0.049 0.000 0.927 283 K CB -0.370 32.108 32.500 -0.037 0.000 0.712 283 K HN 0.350 nan 8.250 nan 0.000 0.441 284 A N 1.373 124.145 122.820 -0.079 0.000 1.902 284 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 284 A C 2.112 179.638 177.584 -0.097 0.000 1.181 284 A CA 1.544 53.534 52.037 -0.078 0.000 0.623 284 A CB -0.440 18.512 19.000 -0.080 0.000 0.818 284 A HN 0.363 nan 8.150 nan 0.000 0.443 285 R N -0.249 120.158 120.500 -0.156 0.000 2.115 285 R HA 0.153 4.493 4.340 -0.000 0.000 0.226 285 R C 1.448 177.683 176.300 -0.109 0.000 1.100 285 R CA 0.446 56.434 56.100 -0.187 0.000 0.980 285 R CB -0.499 29.544 30.300 -0.429 0.000 0.875 285 R HN 0.532 nan 8.270 nan 0.000 0.445 286 A N 0.000 122.771 122.820 -0.082 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 286 A CB 0.000 19.001 19.000 0.001 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486